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 1zvs_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 61.286 61.300 -0.022 0.000 1.566 1 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 2 Q N 3.656 123.524 119.800 0.113 0.000 2.325 2 Q HA 0.498 4.838 4.340 0.000 0.000 0.262 2 Q C -1.003 175.123 176.000 0.210 0.000 0.968 2 Q CA -0.535 55.407 55.803 0.233 0.000 0.877 2 Q CB 1.946 30.822 28.738 0.229 0.000 1.253 2 Q HN 0.188 nan 8.270 nan 0.000 0.448 3 R N 1.173 121.823 120.500 0.250 0.000 2.460 3 R HA 0.327 4.667 4.340 0.000 0.000 0.303 3 R C -0.008 176.366 176.300 0.123 0.000 0.968 3 R CA -0.481 55.722 56.100 0.172 0.000 0.889 3 R CB 1.779 32.171 30.300 0.153 0.000 1.123 3 R HN 0.450 nan 8.270 nan 0.000 0.455 4 T N 3.685 118.276 114.554 0.061 0.000 2.918 4 T HA 0.205 4.555 4.350 0.000 0.000 0.302 4 T C -2.064 172.587 174.700 -0.081 0.000 1.045 4 T CA -1.527 60.544 62.100 -0.049 0.000 1.114 4 T CB 0.653 69.532 68.868 0.018 0.000 0.965 4 T HN 0.347 nan 8.240 nan 0.000 0.540 5 P HA 0.184 nan 4.420 nan 0.000 0.268 5 P C -0.957 176.305 177.300 -0.063 0.000 1.204 5 P CA -0.213 62.777 63.100 -0.183 0.000 0.768 5 P CB 0.451 31.839 31.700 -0.521 0.000 0.842 6 K N 4.171 124.585 120.400 0.022 0.000 2.264 6 K HA 0.363 4.683 4.320 0.000 0.000 0.277 6 K C -0.102 176.502 176.600 0.007 0.000 1.067 6 K CA -0.571 55.731 56.287 0.024 0.000 0.900 6 K CB -0.023 32.508 32.500 0.053 0.000 1.124 6 K HN 0.431 nan 8.250 nan 0.000 0.469 7 I N 2.879 123.461 120.570 0.020 0.000 2.428 7 I HA 0.293 4.463 4.170 0.000 0.000 0.296 7 I C -0.112 176.082 176.117 0.128 0.000 0.985 7 I CA -0.779 60.553 61.300 0.052 0.000 1.260 7 I CB 1.581 39.595 38.000 0.023 0.000 1.389 7 I HN 0.455 nan 8.210 nan 0.000 0.484 8 Q N 4.226 124.155 119.800 0.216 0.000 2.284 8 Q HA 0.564 4.904 4.340 0.000 0.000 0.269 8 Q C -1.675 174.571 176.000 0.410 0.000 1.026 8 Q CA -0.702 55.295 55.803 0.323 0.000 0.831 8 Q CB 3.559 32.531 28.738 0.391 0.000 1.322 8 Q HN 0.465 nan 8.270 nan 0.000 0.419 9 V N 3.394 123.553 119.914 0.408 0.000 2.444 9 V HA 0.654 4.774 4.120 0.000 0.000 0.294 9 V C -1.174 175.243 176.094 0.538 0.000 1.022 9 V CA -0.692 61.798 62.300 0.317 0.000 0.850 9 V CB 0.660 32.643 31.823 0.267 0.000 0.992 9 V HN 0.751 nan 8.190 nan 0.000 0.426 10 Y N 1.519 121.932 120.300 0.189 0.000 2.713 10 Y HA 0.790 5.340 4.550 -0.000 0.000 0.335 10 Y C -0.213 175.691 175.900 0.006 0.000 1.222 10 Y CA -1.332 56.926 58.100 0.264 0.000 1.061 10 Y CB 0.890 39.480 38.460 0.217 0.000 1.314 10 Y HN 0.539 nan 8.280 nan 0.000 0.453 11 S N 0.656 116.501 115.700 0.242 0.000 2.646 11 S HA 0.437 4.907 4.470 0.000 0.000 0.276 11 S C 0.809 175.503 174.600 0.157 0.000 1.222 11 S CA -0.561 57.687 58.200 0.079 0.000 1.014 11 S CB 2.149 65.505 63.200 0.260 0.000 0.991 11 S HN 0.979 nan 8.310 nan 0.000 0.533 12 R N 0.408 120.920 120.500 0.020 0.000 2.075 12 R HA -0.031 4.309 4.340 0.000 0.000 0.232 12 R C 0.132 176.273 176.300 -0.265 0.000 1.126 12 R CA 1.183 57.174 56.100 -0.181 0.000 0.963 12 R CB -0.096 29.961 30.300 -0.405 0.000 0.858 12 R HN 0.768 nan 8.270 nan 0.000 0.435 13 H N -0.931 118.248 119.070 0.182 0.000 2.737 13 H HA 0.377 4.933 4.556 -0.000 0.000 0.358 13 H C -2.351 173.083 175.328 0.175 0.000 1.187 13 H CA -2.859 53.277 56.048 0.147 0.000 1.221 13 H CB 0.897 30.728 29.762 0.115 0.000 1.799 13 H HN -0.035 nan 8.280 nan 0.000 0.568 14 P HA 0.055 nan 4.420 nan 0.000 0.265 14 P C -0.581 176.863 177.300 0.240 0.000 1.193 14 P CA 0.036 63.273 63.100 0.228 0.000 0.765 14 P CB 0.334 32.128 31.700 0.155 0.000 0.823 15 A N 3.114 126.110 122.820 0.293 0.000 2.511 15 A HA 0.155 4.475 4.320 0.000 0.000 0.242 15 A C 0.289 177.979 177.584 0.176 0.000 1.069 15 A CA 0.348 52.572 52.037 0.312 0.000 0.763 15 A CB -0.318 18.979 19.000 0.495 0.000 1.001 15 A HN 0.608 nan 8.150 nan 0.000 0.498 16 E N 2.835 123.105 120.200 0.117 0.000 2.528 16 E HA 0.103 4.453 4.350 0.000 0.000 0.277 16 E C -0.987 175.634 176.600 0.034 0.000 0.980 16 E CA -0.697 55.742 56.400 0.065 0.000 0.796 16 E CB 0.390 30.115 29.700 0.042 0.000 1.427 16 E HN 0.809 nan 8.360 nan 0.000 0.394 17 N N 2.211 120.941 118.700 0.050 0.000 2.217 17 N HA -0.086 4.654 4.740 0.000 0.000 0.268 17 N C 1.019 176.532 175.510 0.005 0.000 1.290 17 N CA 1.934 55.005 53.050 0.036 0.000 0.831 17 N CB 0.909 39.423 38.487 0.045 0.000 1.057 17 N HN 0.946 nan 8.380 nan 0.000 0.481 18 G N 0.914 109.704 108.800 -0.016 0.000 2.225 18 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 18 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 18 G C 0.269 175.140 174.900 -0.048 0.000 0.988 18 G CA 0.529 45.613 45.100 -0.026 0.000 0.625 18 G HN 0.567 nan 8.290 nan 0.000 0.527 19 K N 1.261 121.625 120.400 -0.060 0.000 2.159 19 K HA 0.657 4.977 4.320 0.000 0.000 0.266 19 K C 0.661 177.188 176.600 -0.121 0.000 0.975 19 K CA 0.233 56.482 56.287 -0.063 0.000 0.865 19 K CB 1.382 33.863 32.500 -0.032 0.000 1.087 19 K HN 0.275 nan 8.250 nan 0.000 0.446 20 S N 3.299 118.935 115.700 -0.107 0.000 2.563 20 S HA 0.123 4.593 4.470 0.000 0.000 0.284 20 S C -0.069 174.463 174.600 -0.113 0.000 1.331 20 S CA 0.040 58.152 58.200 -0.147 0.000 1.047 20 S CB 0.107 63.255 63.200 -0.086 0.000 0.859 20 S HN 0.738 nan 8.310 nan 0.000 0.514 21 N N 1.157 119.744 118.700 -0.188 0.000 3.449 21 N HA 0.441 5.181 4.740 0.000 0.000 0.312 21 N C -2.154 173.363 175.510 0.012 0.000 1.557 21 N CA -0.476 52.585 53.050 0.017 0.000 0.864 21 N CB 0.629 39.086 38.487 -0.050 0.000 1.799 21 N HN 0.550 nan 8.380 nan 0.000 0.554 22 F N 0.771 120.871 119.950 0.251 0.000 2.551 22 F HA 0.546 5.074 4.527 0.000 0.000 0.316 22 F C -0.314 175.388 175.800 -0.163 0.000 1.089 22 F CA -0.704 57.364 58.000 0.113 0.000 0.915 22 F CB 1.674 40.660 39.000 -0.024 0.000 1.186 22 F HN 0.230 nan 8.300 nan 0.000 0.456 23 L N 5.149 126.089 121.223 -0.472 0.000 2.280 23 L HA 0.522 4.862 4.340 0.000 0.000 0.287 23 L C -0.972 175.639 176.870 -0.432 0.000 1.023 23 L CA -0.288 53.984 54.840 -0.947 0.000 0.819 23 L CB 0.313 41.441 42.059 -1.551 0.000 1.212 23 L HN 0.448 nan 8.230 nan 0.000 0.420 24 N N 3.594 121.990 118.700 -0.507 0.000 2.370 24 N HA 0.483 5.223 4.740 0.000 0.000 0.303 24 N C -1.358 173.891 175.510 -0.434 0.000 1.103 24 N CA -0.354 52.430 53.050 -0.444 0.000 0.848 24 N CB 2.009 40.002 38.487 -0.823 0.000 1.235 24 N HN 0.580 nan 8.380 nan 0.000 0.496 25 c N 2.725 121.265 118.600 -0.100 0.000 2.442 25 c HA 0.390 4.960 4.570 0.000 0.000 0.335 25 c C -1.298 172.959 174.090 0.279 0.000 1.134 25 c CA -0.738 55.623 56.329 0.053 0.000 1.344 25 c CB -1.033 41.499 42.510 0.038 0.000 1.956 25 c HN 0.685 nan 8.230 nan 0.000 0.438 26 Y N 6.838 127.266 120.300 0.213 0.000 2.385 26 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 26 Y C -0.049 175.998 175.900 0.245 0.000 0.965 26 Y CA -0.692 57.582 58.100 0.290 0.000 1.180 26 Y CB 1.130 39.813 38.460 0.371 0.000 1.139 26 Y HN 0.653 nan 8.280 nan 0.000 0.502 27 V N 3.670 123.592 119.914 0.014 0.000 2.427 27 V HA 0.899 5.019 4.120 0.000 0.000 0.286 27 V C -0.298 175.776 176.094 -0.033 0.000 1.034 27 V CA -0.310 61.937 62.300 -0.089 0.000 0.893 27 V CB 0.737 32.432 31.823 -0.212 0.000 0.982 27 V HN 0.797 nan 8.190 nan 0.000 0.452 28 S N 1.935 117.662 115.700 0.046 0.000 2.607 28 S HA 0.804 5.274 4.470 0.000 0.000 0.273 28 S C 0.391 175.189 174.600 0.330 0.000 1.148 28 S CA -0.113 58.197 58.200 0.183 0.000 0.833 28 S CB 1.280 64.320 63.200 -0.265 0.000 1.130 28 S HN 2.664 nan 8.310 nan 0.000 0.470 29 G N 1.064 109.989 108.800 0.208 0.000 2.359 29 G HA2 -0.094 3.866 3.960 0.000 0.000 0.298 29 G HA3 -0.094 3.866 3.960 0.000 0.000 0.298 29 G C -0.415 174.611 174.900 0.210 0.000 1.030 29 G CA 0.656 45.839 45.100 0.139 0.000 1.149 29 G HN 1.697 nan 8.290 nan 0.000 0.512 30 F N -1.529 118.496 119.950 0.126 0.000 2.611 30 F HA 0.926 5.453 4.527 0.000 0.000 0.324 30 F C -0.216 175.766 175.800 0.303 0.000 1.061 30 F CA -2.144 55.890 58.000 0.056 0.000 0.954 30 F CB 1.751 40.634 39.000 -0.195 0.000 1.301 30 F HN 0.350 nan 8.300 nan 0.000 0.482 31 H N 0.923 120.197 119.070 0.340 0.000 3.140 31 H HA 0.323 4.879 4.556 -0.000 0.000 0.336 31 H C -3.266 172.313 175.328 0.419 0.000 1.142 31 H CA -1.528 54.745 56.048 0.374 0.000 1.308 31 H CB 3.078 32.989 29.762 0.248 0.000 1.970 31 H HN 0.532 nan 8.280 nan 0.000 0.521 32 P HA -0.017 nan 4.420 nan 0.000 0.285 32 P C 0.668 177.866 177.300 -0.171 0.000 1.282 32 P CA 0.191 62.963 63.100 -0.546 0.000 0.778 32 P CB 0.750 32.251 31.700 -0.332 0.000 1.222 33 S N -2.566 112.805 115.700 -0.549 0.000 2.470 33 S HA -0.019 4.451 4.470 0.000 0.000 0.225 33 S C 0.198 174.742 174.600 -0.093 0.000 1.006 33 S CA 0.023 57.861 58.200 -0.604 0.000 0.934 33 S CB -1.097 61.287 63.200 -1.360 0.000 0.778 33 S HN 0.354 nan 8.310 nan 0.000 0.517 34 D N 1.550 121.881 120.400 -0.113 0.000 2.458 34 D HA 0.525 5.165 4.640 0.000 0.000 0.243 34 D C -0.424 175.879 176.300 0.005 0.000 1.146 34 D CA 0.546 54.502 54.000 -0.073 0.000 0.877 34 D CB 0.605 41.333 40.800 -0.120 0.000 1.176 34 D HN 0.420 nan 8.370 nan 0.000 0.461 35 I N 0.580 121.141 120.570 -0.015 0.000 2.828 35 I HA 0.194 4.364 4.170 0.000 0.000 0.295 35 I C -1.825 174.232 176.117 -0.100 0.000 1.459 35 I CA -0.680 60.586 61.300 -0.058 0.000 1.015 35 I CB 1.882 39.770 38.000 -0.186 0.000 1.345 35 I HN 0.343 nan 8.210 nan 0.000 0.449 36 E N 6.292 126.406 120.200 -0.145 0.000 2.187 36 E HA 0.686 5.036 4.350 0.000 0.000 0.268 36 E C -2.039 174.380 176.600 -0.302 0.000 0.896 36 E CA -0.610 55.691 56.400 -0.165 0.000 0.766 36 E CB 2.127 31.763 29.700 -0.105 0.000 1.142 36 E HN 0.408 nan 8.360 nan 0.000 0.408 37 V N 4.444 124.075 119.914 -0.471 0.000 2.577 37 V HA 0.395 4.515 4.120 0.000 0.000 0.303 37 V C -0.707 175.157 176.094 -0.383 0.000 1.042 37 V CA -0.901 61.006 62.300 -0.656 0.000 0.872 37 V CB 1.901 32.785 31.823 -1.564 0.000 0.998 37 V HN 0.757 nan 8.190 nan 0.000 0.423 38 D N 3.012 123.277 120.400 -0.225 0.000 2.419 38 D HA 0.642 5.282 4.640 0.000 0.000 0.234 38 D C -1.198 175.053 176.300 -0.082 0.000 1.014 38 D CA -0.445 53.491 54.000 -0.106 0.000 0.919 38 D CB 2.954 43.715 40.800 -0.066 0.000 1.366 38 D HN 0.191 nan 8.370 nan 0.000 0.490 39 L N 1.415 122.611 121.223 -0.044 0.000 2.322 39 L HA 0.454 4.794 4.340 0.000 0.000 0.281 39 L C -0.487 176.386 176.870 0.005 0.000 1.014 39 L CA -0.447 54.368 54.840 -0.042 0.000 0.815 39 L CB 1.388 43.399 42.059 -0.080 0.000 1.247 39 L HN 0.192 nan 8.230 nan 0.000 0.421 40 L N 3.293 124.544 121.223 0.047 0.000 2.334 40 L HA 0.601 4.941 4.340 0.000 0.000 0.273 40 L C -0.140 176.847 176.870 0.196 0.000 1.013 40 L CA -0.820 54.071 54.840 0.086 0.000 0.816 40 L CB 1.807 43.898 42.059 0.054 0.000 1.278 40 L HN 0.534 nan 8.230 nan 0.000 0.431 41 K N 3.227 123.713 120.400 0.145 0.000 2.621 41 K HA 0.267 4.587 4.320 0.000 0.000 0.233 41 K C -0.683 175.890 176.600 -0.044 0.000 0.972 41 K CA -0.396 55.937 56.287 0.077 0.000 0.988 41 K CB 0.407 33.063 32.500 0.260 0.000 1.187 41 K HN 0.666 nan 8.250 nan 0.000 0.471 42 N N 2.974 121.611 118.700 -0.105 0.000 2.780 42 N HA -0.161 4.579 4.740 0.000 0.000 0.247 42 N C 0.392 175.888 175.510 -0.023 0.000 1.076 42 N CA 1.301 54.310 53.050 -0.069 0.000 0.688 42 N CB -1.338 37.107 38.487 -0.070 0.000 0.957 42 N HN 1.090 nan 8.380 nan 0.000 0.551 43 G N -0.641 108.155 108.800 -0.006 0.000 2.187 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 43 G C -0.135 174.768 174.900 0.005 0.000 1.000 43 G CA 1.140 46.242 45.100 0.003 0.000 0.718 43 G HN 0.635 nan 8.290 nan 0.000 0.519 44 E N -0.480 119.726 120.200 0.011 0.000 2.238 44 E HA 0.521 4.871 4.350 0.000 0.000 0.267 44 E C 0.411 177.024 176.600 0.021 0.000 0.887 44 E CA -1.162 55.245 56.400 0.012 0.000 0.769 44 E CB 1.435 31.142 29.700 0.012 0.000 1.187 44 E HN 0.260 nan 8.360 nan 0.000 0.416 45 R N 3.408 123.917 120.500 0.015 0.000 2.531 45 R HA 0.292 4.632 4.340 0.000 0.000 0.273 45 R C -0.690 175.624 176.300 0.023 0.000 1.070 45 R CA -0.232 55.879 56.100 0.018 0.000 1.112 45 R CB 0.351 30.653 30.300 0.003 0.000 1.049 45 R HN 0.577 nan 8.270 nan 0.000 0.508 46 I N 3.678 124.262 120.570 0.024 0.000 2.441 46 I HA -0.004 4.166 4.170 0.000 0.000 0.287 46 I C 1.522 177.641 176.117 0.003 0.000 1.049 46 I CA -0.203 61.108 61.300 0.019 0.000 1.381 46 I CB 1.233 39.238 38.000 0.009 0.000 1.409 46 I HN 0.610 nan 8.210 nan 0.000 0.523 47 E N 3.773 123.975 120.200 0.003 0.000 2.042 47 E HA -0.099 4.251 4.350 0.000 0.000 0.189 47 E C 0.875 177.467 176.600 -0.013 0.000 0.974 47 E CA 0.947 57.346 56.400 -0.002 0.000 0.806 47 E CB 0.016 29.716 29.700 0.000 0.000 0.769 47 E HN 0.282 nan 8.360 nan 0.000 0.451 48 K N 1.868 122.255 120.400 -0.021 0.000 2.199 48 K HA 0.080 4.400 4.320 0.000 0.000 0.226 48 K C -1.155 175.408 176.600 -0.062 0.000 1.237 48 K CA 0.038 56.304 56.287 -0.036 0.000 1.170 48 K CB -0.597 31.885 32.500 -0.030 0.000 1.418 48 K HN -0.207 nan 8.250 nan 0.000 0.255 49 V N 3.002 122.878 119.914 -0.064 0.000 2.409 49 V HA 0.324 4.444 4.120 0.000 0.000 0.291 49 V C -0.052 175.944 176.094 -0.164 0.000 1.020 49 V CA -0.827 61.413 62.300 -0.099 0.000 0.848 49 V CB 1.639 33.455 31.823 -0.012 0.000 0.990 49 V HN 0.556 nan 8.190 nan 0.000 0.430 50 E N 2.791 122.741 120.200 -0.415 0.000 2.264 50 E HA 0.763 5.113 4.350 0.000 0.000 0.260 50 E C -1.257 174.923 176.600 -0.700 0.000 0.961 50 E CA -0.805 55.251 56.400 -0.573 0.000 0.834 50 E CB 2.080 31.396 29.700 -0.640 0.000 1.230 50 E HN 0.967 nan 8.360 nan 0.000 0.412 51 H N -2.420 116.383 119.070 -0.446 0.000 3.012 51 H HA 0.406 4.962 4.556 0.000 0.000 0.367 51 H C -0.579 174.712 175.328 -0.062 0.000 1.211 51 H CA -0.983 54.842 56.048 -0.371 0.000 1.139 51 H CB 0.543 29.700 29.762 -1.008 0.000 1.838 51 H HN 0.456 nan 8.280 nan 0.000 0.550 52 S N 0.767 116.616 115.700 0.249 0.000 2.680 52 S HA 0.065 4.535 4.470 0.000 0.000 0.249 52 S C -0.264 174.474 174.600 0.230 0.000 1.358 52 S CA -0.239 58.086 58.200 0.210 0.000 0.963 52 S CB 0.127 63.458 63.200 0.218 0.000 0.984 52 S HN 0.714 nan 8.310 nan 0.000 0.584 53 D N 0.751 121.248 120.400 0.161 0.000 2.193 53 D HA 0.302 4.942 4.640 0.000 0.000 0.244 53 D C -0.248 176.126 176.300 0.123 0.000 1.064 53 D CA -0.556 53.527 54.000 0.138 0.000 0.845 53 D CB 1.178 42.029 40.800 0.085 0.000 1.148 53 D HN 0.452 nan 8.370 nan 0.000 0.464 54 L N 2.339 123.634 121.223 0.121 0.000 2.737 54 L HA -0.003 4.337 4.340 0.000 0.000 0.275 54 L C 0.143 177.070 176.870 0.095 0.000 1.179 54 L CA 0.935 55.846 54.840 0.118 0.000 0.970 54 L CB -0.470 41.657 42.059 0.114 0.000 1.268 54 L HN 0.259 nan 8.230 nan 0.000 0.485 55 S N 4.313 119.962 115.700 -0.086 0.000 2.810 55 S HA 0.940 5.410 4.470 0.000 0.000 0.315 55 S C -0.954 173.319 174.600 -0.545 0.000 1.138 55 S CA -0.406 57.578 58.200 -0.360 0.000 0.889 55 S CB 0.966 63.886 63.200 -0.467 0.000 1.236 55 S HN 0.553 nan 8.310 nan 0.000 0.548 56 F N -1.098 118.494 119.950 -0.597 0.000 2.693 56 F HA 0.738 5.265 4.527 0.000 0.000 0.309 56 F C -0.318 175.425 175.800 -0.094 0.000 1.129 56 F CA -1.017 56.690 58.000 -0.489 0.000 0.948 56 F CB 0.732 39.383 39.000 -0.581 0.000 1.315 56 F HN 0.389 nan 8.300 nan 0.000 0.447 57 S N 0.415 116.262 115.700 0.246 0.000 2.661 57 S HA 0.225 4.695 4.470 0.000 0.000 0.265 57 S C 1.116 175.699 174.600 -0.029 0.000 1.225 57 S CA -0.406 57.885 58.200 0.152 0.000 0.986 57 S CB 1.062 64.349 63.200 0.145 0.000 1.008 57 S HN 0.850 nan 8.310 nan 0.000 0.565 58 K N 0.955 121.281 120.400 -0.122 0.000 2.283 58 K HA -0.110 4.210 4.320 0.000 0.000 0.202 58 K C 0.434 176.779 176.600 -0.425 0.000 1.048 58 K CA 1.569 57.681 56.287 -0.293 0.000 0.948 58 K CB -0.364 32.013 32.500 -0.206 0.000 0.742 58 K HN 0.647 nan 8.250 nan 0.000 0.458 59 D N -0.586 119.682 120.400 -0.220 0.000 2.325 59 D HA -0.102 4.538 4.640 0.000 0.000 0.234 59 D C -0.274 176.007 176.300 -0.032 0.000 1.122 59 D CA -0.219 53.694 54.000 -0.144 0.000 0.850 59 D CB -0.507 40.278 40.800 -0.025 0.000 0.921 59 D HN 0.534 nan 8.370 nan 0.000 0.513 60 W N 0.583 121.851 121.300 -0.053 0.000 1.450 60 W HA -0.312 4.348 4.660 -0.000 0.000 0.235 60 W C 0.742 177.009 176.519 -0.420 0.000 0.963 60 W CA 0.706 57.909 57.345 -0.236 0.000 0.401 60 W CB -2.147 27.145 29.460 -0.280 0.000 1.965 60 W HN 0.188 nan 8.180 nan 0.000 1.331 61 S N 1.237 116.910 115.700 -0.045 0.000 2.560 61 S HA 0.408 4.878 4.470 0.000 0.000 0.284 61 S C -0.146 174.299 174.600 -0.259 0.000 1.327 61 S CA -0.406 57.723 58.200 -0.118 0.000 1.055 61 S CB 0.505 63.713 63.200 0.012 0.000 0.868 61 S HN 0.087 nan 8.310 nan 0.000 0.506 62 F N 1.480 121.193 119.950 -0.394 0.000 2.370 62 F HA 0.594 5.121 4.527 0.000 0.000 0.319 62 F C 0.210 175.657 175.800 -0.588 0.000 1.129 62 F CA -0.598 57.046 58.000 -0.593 0.000 1.109 62 F CB 0.703 39.182 39.000 -0.868 0.000 1.262 62 F HN 0.776 nan 8.300 nan 0.000 0.534 63 Y N -0.587 119.755 120.300 0.070 0.000 2.480 63 Y HA 0.757 5.307 4.550 -0.000 0.000 0.329 63 Y C -2.141 173.992 175.900 0.388 0.000 1.127 63 Y CA -1.896 56.364 58.100 0.266 0.000 1.037 63 Y CB 0.521 39.051 38.460 0.118 0.000 1.320 63 Y HN 0.489 nan 8.280 nan 0.000 0.446 64 L N 3.707 125.321 121.223 0.651 0.000 2.327 64 L HA 0.678 5.018 4.340 0.000 0.000 0.258 64 L C -1.609 175.615 176.870 0.589 0.000 1.024 64 L CA -1.385 53.770 54.840 0.523 0.000 0.825 64 L CB 2.562 44.873 42.059 0.421 0.000 1.386 64 L HN 0.727 nan 8.230 nan 0.000 0.417 65 L N 1.064 122.559 121.223 0.454 0.000 2.376 65 L HA 0.551 4.891 4.340 0.000 0.000 0.275 65 L C -1.513 175.578 176.870 0.369 0.000 0.987 65 L CA -0.045 55.081 54.840 0.476 0.000 0.828 65 L CB 1.305 43.559 42.059 0.324 0.000 1.249 65 L HN 0.241 nan 8.230 nan 0.000 0.409 66 Y N 5.142 125.645 120.300 0.339 0.000 2.446 66 Y HA 0.728 5.278 4.550 0.000 0.000 0.338 66 Y C -0.647 175.430 175.900 0.295 0.000 1.055 66 Y CA -0.222 58.033 58.100 0.258 0.000 1.101 66 Y CB 1.755 40.274 38.460 0.098 0.000 1.221 66 Y HN 0.598 nan 8.280 nan 0.000 0.460 67 Y N -1.494 118.873 120.300 0.111 0.000 2.662 67 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 67 Y C -1.123 174.816 175.900 0.065 0.000 1.185 67 Y CA -1.392 56.728 58.100 0.033 0.000 1.074 67 Y CB 1.378 39.858 38.460 0.033 0.000 1.330 67 Y HN 0.564 nan 8.280 nan 0.000 0.458 68 T N 0.276 114.896 114.554 0.111 0.000 2.853 68 T HA 0.349 4.699 4.350 0.000 0.000 0.311 68 T C -1.627 172.966 174.700 -0.179 0.000 1.307 68 T CA -0.620 61.469 62.100 -0.018 0.000 1.019 68 T CB 1.851 70.637 68.868 -0.136 0.000 1.264 68 T HN 0.849 nan 8.240 nan 0.000 0.497 69 E N 1.453 121.437 120.200 -0.359 0.000 2.366 69 E HA 0.568 4.918 4.350 0.000 0.000 0.266 69 E C -0.828 175.632 176.600 -0.233 0.000 1.051 69 E CA -0.247 55.724 56.400 -0.715 0.000 0.884 69 E CB 0.466 29.847 29.700 -0.533 0.000 1.006 69 E HN 0.440 nan 8.360 nan 0.000 0.417 70 F N -0.725 118.911 119.950 -0.522 0.000 2.799 70 F HA 0.367 4.894 4.527 -0.000 0.000 0.316 70 F C -1.625 173.994 175.800 -0.301 0.000 1.155 70 F CA -1.157 56.603 58.000 -0.400 0.000 0.916 70 F CB 1.014 39.651 39.000 -0.606 0.000 1.294 70 F HN 0.132 nan 8.300 nan 0.000 0.447 71 T N 4.365 118.586 114.554 -0.555 0.000 2.977 71 T HA 0.433 4.783 4.350 0.000 0.000 0.346 71 T C -2.851 171.580 174.700 -0.448 0.000 1.140 71 T CA -1.137 60.636 62.100 -0.544 0.000 1.040 71 T CB 1.048 69.794 68.868 -0.205 0.000 1.046 71 T HN 0.494 nan 8.240 nan 0.000 0.494 72 P HA 0.176 nan 4.420 nan 0.000 0.266 72 P C -0.321 177.041 177.300 0.102 0.000 1.195 72 P CA 0.049 63.138 63.100 -0.017 0.000 0.768 72 P CB 0.592 32.378 31.700 0.144 0.000 0.838 73 T N -1.990 112.691 114.554 0.212 0.000 2.843 73 T HA 0.244 4.594 4.350 0.000 0.000 0.302 73 T C 0.987 175.750 174.700 0.106 0.000 1.232 73 T CA -0.638 61.533 62.100 0.118 0.000 1.009 73 T CB 1.797 70.716 68.868 0.085 0.000 1.254 73 T HN 0.313 nan 8.240 nan 0.000 0.504 74 E N 2.147 122.385 120.200 0.063 0.000 2.160 74 E HA -0.355 3.995 4.350 0.000 0.000 0.237 74 E C 1.717 178.339 176.600 0.038 0.000 1.069 74 E CA 3.066 59.492 56.400 0.043 0.000 0.950 74 E CB -0.407 29.309 29.700 0.027 0.000 0.832 74 E HN 0.817 nan 8.360 nan 0.000 0.496 75 K N 0.146 120.561 120.400 0.026 0.000 1.975 75 K HA -0.029 4.291 4.320 0.000 0.000 0.210 75 K C 0.365 176.960 176.600 -0.008 0.000 1.041 75 K CA 0.904 57.196 56.287 0.008 0.000 0.942 75 K CB -0.780 31.721 32.500 0.001 0.000 0.729 75 K HN 0.070 nan 8.250 nan 0.000 0.439 76 D N 2.940 123.326 120.400 -0.023 0.000 2.836 76 D HA -0.089 4.551 4.640 0.000 0.000 0.220 76 D C -0.526 175.657 176.300 -0.197 0.000 1.094 76 D CA 1.172 55.094 54.000 -0.129 0.000 0.820 76 D CB 0.353 41.089 40.800 -0.106 0.000 1.171 76 D HN 0.317 nan 8.370 nan 0.000 0.507 77 E N 0.980 120.983 120.200 -0.327 0.000 2.212 77 E HA 0.465 4.815 4.350 0.000 0.000 0.268 77 E C -0.874 175.472 176.600 -0.423 0.000 0.902 77 E CA -0.731 55.543 56.400 -0.210 0.000 0.779 77 E CB 1.461 31.117 29.700 -0.073 0.000 1.172 77 E HN 0.299 nan 8.360 nan 0.000 0.409 78 Y N 0.312 120.776 120.300 0.274 0.000 2.512 78 Y HA 0.736 5.286 4.550 0.000 0.000 0.348 78 Y C -0.094 175.919 175.900 0.187 0.000 0.990 78 Y CA -0.802 57.416 58.100 0.197 0.000 1.033 78 Y CB 2.326 40.879 38.460 0.154 0.000 1.259 78 Y HN 0.631 nan 8.280 nan 0.000 0.461 79 A N 0.471 123.440 122.820 0.249 0.000 2.602 79 A HA 0.693 5.013 4.320 0.000 0.000 0.290 79 A C -1.808 175.824 177.584 0.080 0.000 1.114 79 A CA -0.767 51.369 52.037 0.165 0.000 0.683 79 A CB 1.157 20.226 19.000 0.115 0.000 1.281 79 A HN 0.842 nan 8.150 nan 0.000 0.416 80 c N 0.666 119.298 118.600 0.053 0.000 2.322 80 c HA 0.807 5.377 4.570 0.000 0.000 0.324 80 c C 0.125 174.202 174.090 -0.023 0.000 1.284 80 c CA -0.435 55.891 56.329 -0.005 0.000 1.606 80 c CB 0.106 42.613 42.510 -0.006 0.000 2.251 80 c HN 0.831 nan 8.230 nan 0.000 0.502 81 R N 4.737 125.203 120.500 -0.057 0.000 2.343 81 R HA 0.745 5.085 4.340 0.000 0.000 0.320 81 R C -1.492 174.738 176.300 -0.117 0.000 0.956 81 R CA -0.330 55.732 56.100 -0.064 0.000 0.836 81 R CB 1.323 31.593 30.300 -0.049 0.000 1.151 81 R HN 0.670 nan 8.270 nan 0.000 0.450 82 V N 3.997 123.846 119.914 -0.110 0.000 2.628 82 V HA 0.418 4.538 4.120 0.000 0.000 0.306 82 V C -0.558 175.473 176.094 -0.106 0.000 1.045 82 V CA -0.871 61.338 62.300 -0.151 0.000 0.905 82 V CB 2.093 33.818 31.823 -0.164 0.000 0.997 82 V HN 0.845 nan 8.190 nan 0.000 0.436 83 N N 1.874 120.505 118.700 -0.115 0.000 2.352 83 N HA 0.544 5.284 4.740 0.000 0.000 0.291 83 N C -1.461 174.033 175.510 -0.028 0.000 1.040 83 N CA -0.569 52.442 53.050 -0.065 0.000 0.864 83 N CB 1.282 39.725 38.487 -0.072 0.000 1.440 83 N HN 0.862 nan 8.380 nan 0.000 0.483 84 H N 1.904 120.909 119.070 -0.109 0.000 3.037 84 H HA 0.156 4.712 4.556 0.000 0.000 0.355 84 H C 0.084 175.384 175.328 -0.047 0.000 1.263 84 H CA -0.546 55.444 56.048 -0.096 0.000 1.129 84 H CB 1.813 31.504 29.762 -0.119 0.000 1.861 84 H HN 0.347 nan 8.280 nan 0.000 0.546 85 V N 3.110 122.629 119.914 -0.658 0.000 2.660 85 V HA -0.216 3.904 4.120 0.000 0.000 0.257 85 V C 1.968 178.019 176.094 -0.072 0.000 1.088 85 V CA 3.088 65.195 62.300 -0.323 0.000 1.106 85 V CB -0.704 30.912 31.823 -0.346 0.000 0.686 85 V HN 0.882 nan 8.190 nan 0.000 0.481 86 T N -2.208 112.441 114.554 0.159 0.000 3.148 86 T HA 0.220 4.570 4.350 0.000 0.000 0.253 86 T C 0.418 175.191 174.700 0.123 0.000 1.134 86 T CA 0.046 62.265 62.100 0.198 0.000 1.051 86 T CB -0.405 68.639 68.868 0.294 0.000 0.959 86 T HN 0.374 nan 8.240 nan 0.000 0.525 87 L N 1.467 122.745 121.223 0.092 0.000 2.305 87 L HA 0.426 4.766 4.340 0.000 0.000 0.284 87 L C 1.173 178.054 176.870 0.018 0.000 1.013 87 L CA -0.807 54.062 54.840 0.048 0.000 0.819 87 L CB 1.811 43.894 42.059 0.040 0.000 1.227 87 L HN 0.033 nan 8.230 nan 0.000 0.417 88 S N 1.801 117.509 115.700 0.014 0.000 2.387 88 S HA -0.158 4.312 4.470 0.000 0.000 0.230 88 S C 0.465 175.063 174.600 -0.003 0.000 1.035 88 S CA 1.254 59.456 58.200 0.004 0.000 1.014 88 S CB -0.186 63.017 63.200 0.006 0.000 0.836 88 S HN 0.785 nan 8.310 nan 0.000 0.466 89 Q N -0.603 119.196 119.800 -0.002 0.000 2.482 89 Q HA 0.489 4.829 4.340 0.000 0.000 0.286 89 Q C -3.516 172.478 176.000 -0.010 0.000 1.007 89 Q CA -2.484 53.314 55.803 -0.008 0.000 0.801 89 Q CB 0.603 29.338 28.738 -0.006 0.000 1.455 89 Q HN -0.149 nan 8.270 nan 0.000 0.398 90 P HA -0.104 nan 4.420 nan 0.000 0.263 90 P C -1.109 176.180 177.300 -0.018 0.000 1.162 90 P CA 0.339 63.424 63.100 -0.024 0.000 0.758 90 P CB 0.316 31.999 31.700 -0.027 0.000 0.773 91 K N 4.359 124.744 120.400 -0.025 0.000 2.263 91 K HA 0.417 4.737 4.320 0.000 0.000 0.272 91 K C -0.963 175.627 176.600 -0.017 0.000 1.033 91 K CA -0.185 56.093 56.287 -0.016 0.000 0.884 91 K CB -0.011 32.478 32.500 -0.019 0.000 1.107 91 K HN 0.308 nan 8.250 nan 0.000 0.460 92 I N 4.543 125.111 120.570 -0.003 0.000 2.377 92 I HA 0.361 4.531 4.170 0.000 0.000 0.293 92 I C -0.746 175.385 176.117 0.024 0.000 0.987 92 I CA -1.319 59.984 61.300 0.006 0.000 1.185 92 I CB 1.930 39.936 38.000 0.010 0.000 1.341 92 I HN 0.226 nan 8.210 nan 0.000 0.455 93 V N 6.719 126.657 119.914 0.039 0.000 2.443 93 V HA 0.273 4.393 4.120 0.000 0.000 0.293 93 V C -0.002 176.152 176.094 0.100 0.000 1.021 93 V CA -0.943 61.396 62.300 0.064 0.000 0.848 93 V CB 1.705 33.571 31.823 0.072 0.000 0.998 93 V HN 0.659 nan 8.190 nan 0.000 0.424 94 K N 3.070 123.531 120.400 0.102 0.000 2.258 94 K HA 0.168 4.488 4.320 0.000 0.000 0.264 94 K C -0.491 176.241 176.600 0.219 0.000 1.007 94 K CA -0.396 55.978 56.287 0.144 0.000 0.941 94 K CB 1.117 33.673 32.500 0.094 0.000 0.966 94 K HN 0.653 nan 8.250 nan 0.000 0.480 95 W N 3.935 125.294 121.300 0.097 0.000 2.311 95 W HA 0.068 4.728 4.660 0.000 0.000 0.310 95 W C -0.596 175.999 176.519 0.127 0.000 1.274 95 W CA -0.279 57.138 57.345 0.120 0.000 1.215 95 W CB 0.474 30.025 29.460 0.152 0.000 1.227 95 W HN 0.421 nan 8.180 nan 0.000 0.523 96 D N 5.681 125.853 120.400 -0.381 0.000 2.381 96 D HA 0.188 4.828 4.640 0.000 0.000 0.235 96 D C 1.124 176.990 176.300 -0.724 0.000 1.068 96 D CA -0.357 53.345 54.000 -0.497 0.000 0.832 96 D CB 1.214 41.913 40.800 -0.170 0.000 1.101 96 D HN 0.624 nan 8.370 nan 0.000 0.515 97 R N 2.058 122.026 120.500 -0.887 0.000 2.185 97 R HA -0.136 4.204 4.340 0.000 0.000 0.247 97 R C 0.185 176.391 176.300 -0.156 0.000 1.159 97 R CA 1.112 56.881 56.100 -0.552 0.000 0.988 97 R CB 0.068 30.148 30.300 -0.367 0.000 0.871 97 R HN 0.380 nan 8.270 nan 0.000 0.458 98 D N -0.294 120.022 120.400 -0.140 0.000 2.587 98 D HA 0.220 4.860 4.640 0.000 0.000 0.233 98 D C 0.356 176.652 176.300 -0.006 0.000 1.213 98 D CA 0.376 54.351 54.000 -0.041 0.000 0.827 98 D CB 0.391 41.165 40.800 -0.043 0.000 1.006 98 D HN 0.181 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.340 55.300 0.067 0.000 0.988 99 M CB 0.000 32.633 32.600 0.054 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411