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 1t21_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 0.000 176.136 176.117 0.031 0.000 1.063 1 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 1 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 2 Q N 2.003 121.854 119.800 0.085 0.000 2.377 2 Q HA 0.794 5.134 4.340 0.000 0.000 0.271 2 Q C -1.245 174.870 176.000 0.192 0.000 1.077 2 Q CA -1.044 54.870 55.803 0.185 0.000 0.820 2 Q CB 3.191 32.021 28.738 0.153 0.000 1.347 2 Q HN 0.597 nan 8.270 nan 0.000 0.444 3 R N 0.533 121.208 120.500 0.293 0.000 2.564 3 R HA 0.360 4.700 4.340 0.000 0.000 0.284 3 R C -0.946 175.507 176.300 0.255 0.000 1.031 3 R CA -0.557 55.682 56.100 0.232 0.000 0.904 3 R CB 2.418 32.840 30.300 0.202 0.000 1.199 3 R HN 0.480 nan 8.270 nan 0.000 0.443 4 T N 3.967 118.622 114.554 0.169 0.000 2.907 4 T HA 0.265 4.615 4.350 0.000 0.000 0.298 4 T C -2.116 172.615 174.700 0.052 0.000 1.017 4 T CA -1.456 60.708 62.100 0.106 0.000 1.118 4 T CB 0.699 69.623 68.868 0.092 0.000 0.948 4 T HN 0.314 nan 8.240 nan 0.000 0.531 5 P HA 0.241 nan 4.420 nan 0.000 0.275 5 P C -0.826 176.470 177.300 -0.006 0.000 1.227 5 P CA -0.357 62.718 63.100 -0.043 0.000 0.781 5 P CB 0.732 32.218 31.700 -0.356 0.000 0.906 6 K N 2.461 122.887 120.400 0.042 0.000 2.118 6 K HA 0.552 4.872 4.320 0.000 0.000 0.267 6 K C -0.039 176.570 176.600 0.016 0.000 0.991 6 K CA -0.706 55.603 56.287 0.037 0.000 0.916 6 K CB 0.804 33.338 32.500 0.057 0.000 1.041 6 K HN 0.397 nan 8.250 nan 0.000 0.455 7 I N 2.150 122.744 120.570 0.039 0.000 2.582 7 I HA 0.277 4.447 4.170 0.000 0.000 0.292 7 I C -0.621 175.580 176.117 0.140 0.000 1.066 7 I CA -0.590 60.745 61.300 0.060 0.000 1.053 7 I CB 1.756 39.773 38.000 0.029 0.000 1.241 7 I HN 0.598 nan 8.210 nan 0.000 0.421 8 Q N 4.210 124.154 119.800 0.241 0.000 2.305 8 Q HA 0.642 4.982 4.340 0.000 0.000 0.271 8 Q C -1.388 174.879 176.000 0.445 0.000 1.046 8 Q CA -0.699 55.310 55.803 0.345 0.000 0.798 8 Q CB 3.599 32.569 28.738 0.388 0.000 1.286 8 Q HN 0.416 nan 8.270 nan 0.000 0.435 9 V N 3.639 123.798 119.914 0.408 0.000 2.448 9 V HA 0.658 4.778 4.120 0.000 0.000 0.295 9 V C -1.047 175.361 176.094 0.523 0.000 1.025 9 V CA -0.687 61.798 62.300 0.309 0.000 0.859 9 V CB 0.541 32.512 31.823 0.247 0.000 0.988 9 V HN 0.762 nan 8.190 nan 0.000 0.431 10 Y N 1.488 121.911 120.300 0.205 0.000 2.702 10 Y HA 0.732 5.282 4.550 0.000 0.000 0.336 10 Y C -0.370 175.578 175.900 0.079 0.000 1.203 10 Y CA -1.238 57.038 58.100 0.294 0.000 1.072 10 Y CB 0.849 39.441 38.460 0.219 0.000 1.327 10 Y HN 0.573 nan 8.280 nan 0.000 0.456 11 S N 1.018 116.905 115.700 0.312 0.000 2.617 11 S HA 0.443 4.913 4.470 0.000 0.000 0.283 11 S C 0.764 175.484 174.600 0.200 0.000 1.189 11 S CA -0.531 57.757 58.200 0.147 0.000 1.036 11 S CB 2.130 65.543 63.200 0.356 0.000 1.014 11 S HN 1.019 nan 8.310 nan 0.000 0.522 12 R N 0.525 121.065 120.500 0.067 0.000 2.092 12 R HA -0.028 4.312 4.340 0.000 0.000 0.231 12 R C -0.187 175.942 176.300 -0.285 0.000 1.119 12 R CA 1.236 57.246 56.100 -0.150 0.000 0.970 12 R CB -0.191 29.885 30.300 -0.374 0.000 0.864 12 R HN 0.854 nan 8.270 nan 0.000 0.440 13 H N -1.005 118.194 119.070 0.215 0.000 2.731 13 H HA 0.378 4.934 4.556 0.000 0.000 0.368 13 H C -2.419 173.023 175.328 0.189 0.000 1.168 13 H CA -2.516 53.633 56.048 0.168 0.000 1.181 13 H CB 1.308 31.154 29.762 0.142 0.000 1.743 13 H HN -0.025 nan 8.280 nan 0.000 0.547 14 P HA -0.023 nan 4.420 nan 0.000 0.261 14 P C -0.785 176.656 177.300 0.235 0.000 1.173 14 P CA 0.272 63.503 63.100 0.218 0.000 0.760 14 P CB 0.316 32.107 31.700 0.152 0.000 0.783 15 A N 4.033 127.021 122.820 0.280 0.000 2.492 15 A HA 0.232 4.552 4.320 0.000 0.000 0.254 15 A C 0.175 177.861 177.584 0.170 0.000 1.091 15 A CA 0.288 52.510 52.037 0.309 0.000 0.768 15 A CB -0.112 19.176 19.000 0.480 0.000 1.028 15 A HN 0.435 nan 8.150 nan 0.000 0.498 16 E N 2.875 123.140 120.200 0.109 0.000 2.281 16 E HA 0.167 4.517 4.350 0.000 0.000 0.266 16 E C -1.183 175.430 176.600 0.023 0.000 0.893 16 E CA -0.878 55.556 56.400 0.057 0.000 0.798 16 E CB 0.969 30.689 29.700 0.034 0.000 1.245 16 E HN 0.661 nan 8.360 nan 0.000 0.410 17 N N 0.758 119.481 118.700 0.039 0.000 2.356 17 N HA 0.065 4.805 4.740 0.000 0.000 0.252 17 N C 1.353 176.858 175.510 -0.009 0.000 1.241 17 N CA 1.632 54.697 53.050 0.025 0.000 0.861 17 N CB 0.609 39.122 38.487 0.043 0.000 1.075 17 N HN 0.865 nan 8.380 nan 0.000 0.461 18 G N 0.873 109.655 108.800 -0.031 0.000 2.212 18 G HA2 -0.288 3.672 3.960 0.000 0.000 0.266 18 G HA3 -0.288 3.672 3.960 0.000 0.000 0.266 18 G C -0.179 174.680 174.900 -0.069 0.000 0.978 18 G CA 0.309 45.384 45.100 -0.042 0.000 0.632 18 G HN 0.531 nan 8.290 nan 0.000 0.537 19 K N 1.238 121.586 120.400 -0.086 0.000 2.240 19 K HA 0.514 4.834 4.320 0.000 0.000 0.271 19 K C 0.346 176.847 176.600 -0.165 0.000 1.018 19 K CA -0.320 55.910 56.287 -0.096 0.000 0.874 19 K CB 1.749 34.214 32.500 -0.059 0.000 1.098 19 K HN 0.166 nan 8.250 nan 0.000 0.458 20 S N 2.899 118.503 115.700 -0.161 0.000 2.561 20 S HA -0.027 4.443 4.470 0.000 0.000 0.294 20 S C 0.149 174.623 174.600 -0.208 0.000 1.294 20 S CA 0.331 58.400 58.200 -0.219 0.000 1.055 20 S CB 0.014 63.114 63.200 -0.167 0.000 0.819 20 S HN 0.686 nan 8.310 nan 0.000 0.503 21 N N 1.377 119.888 118.700 -0.315 0.000 3.439 21 N HA 0.510 5.250 4.740 0.000 0.000 0.313 21 N C -2.059 173.358 175.510 -0.156 0.000 1.598 21 N CA -0.489 52.523 53.050 -0.063 0.000 0.830 21 N CB 0.753 39.168 38.487 -0.120 0.000 1.849 21 N HN 0.492 nan 8.380 nan 0.000 0.598 22 F N 0.931 121.075 119.950 0.323 0.000 2.561 22 F HA 0.491 5.018 4.527 0.000 0.000 0.313 22 F C -0.255 175.531 175.800 -0.023 0.000 1.126 22 F CA -0.712 57.408 58.000 0.201 0.000 0.918 22 F CB 1.614 40.647 39.000 0.054 0.000 1.199 22 F HN 0.197 nan 8.300 nan 0.000 0.444 23 L N 4.667 125.667 121.223 -0.373 0.000 2.282 23 L HA 0.581 4.921 4.340 0.000 0.000 0.288 23 L C -0.947 175.650 176.870 -0.455 0.000 1.033 23 L CA -0.187 54.086 54.840 -0.945 0.000 0.807 23 L CB 0.480 41.482 42.059 -1.762 0.000 1.209 23 L HN 0.466 nan 8.230 nan 0.000 0.423 24 N N 3.589 121.982 118.700 -0.511 0.000 2.370 24 N HA 0.461 5.201 4.740 0.000 0.000 0.303 24 N C -1.458 173.818 175.510 -0.389 0.000 1.103 24 N CA -0.346 52.436 53.050 -0.446 0.000 0.848 24 N CB 1.942 39.912 38.487 -0.862 0.000 1.235 24 N HN 0.639 nan 8.380 nan 0.000 0.496 25 c N 3.128 121.677 118.600 -0.086 0.000 2.407 25 c HA 0.413 4.983 4.570 0.000 0.000 0.328 25 c C -1.185 173.058 174.090 0.255 0.000 1.137 25 c CA -0.746 55.614 56.329 0.052 0.000 1.390 25 c CB -1.245 41.276 42.510 0.018 0.000 1.989 25 c HN 0.672 nan 8.230 nan 0.000 0.432 26 Y N 6.710 127.137 120.300 0.211 0.000 2.353 26 Y HA 0.596 5.146 4.550 0.000 0.000 0.340 26 Y C -0.144 175.911 175.900 0.258 0.000 0.972 26 Y CA -0.655 57.627 58.100 0.302 0.000 1.157 26 Y CB 1.257 39.962 38.460 0.410 0.000 1.157 26 Y HN 0.657 nan 8.280 nan 0.000 0.495 27 V N 3.743 123.607 119.914 -0.084 0.000 2.417 27 V HA 0.934 5.054 4.120 0.000 0.000 0.291 27 V C -0.493 175.574 176.094 -0.046 0.000 1.024 27 V CA -0.291 61.949 62.300 -0.100 0.000 0.861 27 V CB 0.779 32.517 31.823 -0.141 0.000 0.985 27 V HN 0.832 nan 8.190 nan 0.000 0.436 28 S N 1.883 117.588 115.700 0.008 0.000 2.671 28 S HA 0.864 5.334 4.470 0.000 0.000 0.277 28 S C 0.689 175.432 174.600 0.238 0.000 1.165 28 S CA -0.075 58.190 58.200 0.109 0.000 0.822 28 S CB 1.194 64.274 63.200 -0.201 0.000 1.150 28 S HN 2.593 nan 8.310 nan 0.000 0.479 29 G N 0.265 109.149 108.800 0.140 0.000 2.168 29 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 29 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 29 G C -0.219 174.784 174.900 0.172 0.000 0.997 29 G CA 0.780 45.950 45.100 0.117 0.000 0.708 29 G HN 1.577 nan 8.290 nan 0.000 0.520 30 F N -1.161 118.839 119.950 0.084 0.000 2.497 30 F HA 0.924 5.451 4.527 0.000 0.000 0.331 30 F C 0.090 176.065 175.800 0.291 0.000 1.060 30 F CA -2.145 55.894 58.000 0.065 0.000 0.989 30 F CB 1.420 40.282 39.000 -0.230 0.000 1.245 30 F HN 0.187 nan 8.300 nan 0.000 0.486 31 H N 0.800 120.135 119.070 0.441 0.000 3.151 31 H HA 0.298 4.854 4.556 0.000 0.000 0.333 31 H C -3.080 172.548 175.328 0.500 0.000 1.093 31 H CA -1.412 54.907 56.048 0.452 0.000 1.342 31 H CB 2.985 32.866 29.762 0.199 0.000 1.983 31 H HN 0.492 nan 8.280 nan 0.000 0.503 32 P HA 0.027 nan 4.420 nan 0.000 0.277 32 P C 0.689 178.111 177.300 0.205 0.000 1.276 32 P CA -0.070 63.127 63.100 0.162 0.000 0.788 32 P CB 0.880 32.657 31.700 0.128 0.000 1.114 33 S N -2.169 113.370 115.700 -0.269 0.000 2.453 33 S HA -0.048 4.422 4.470 0.000 0.000 0.231 33 S C 0.538 175.150 174.600 0.020 0.000 1.005 33 S CA 0.373 58.290 58.200 -0.472 0.000 0.949 33 S CB -0.888 61.483 63.200 -1.382 0.000 0.774 33 S HN 0.352 nan 8.310 nan 0.000 0.510 34 D N 1.714 122.117 120.400 0.005 0.000 2.450 34 D HA 0.450 5.090 4.640 0.000 0.000 0.247 34 D C -0.378 175.979 176.300 0.096 0.000 1.162 34 D CA 0.511 54.518 54.000 0.012 0.000 0.879 34 D CB 0.773 41.552 40.800 -0.035 0.000 1.163 34 D HN 0.416 nan 8.370 nan 0.000 0.472 35 I N 0.761 121.349 120.570 0.031 0.000 2.984 35 I HA 0.185 4.355 4.170 0.000 0.000 0.303 35 I C -1.441 174.612 176.117 -0.106 0.000 1.381 35 I CA -0.713 60.566 61.300 -0.034 0.000 0.988 35 I CB 2.447 40.290 38.000 -0.262 0.000 1.307 35 I HN 0.116 nan 8.210 nan 0.000 0.460 36 E N 5.144 125.254 120.200 -0.150 0.000 2.165 36 E HA 0.628 4.978 4.350 0.000 0.000 0.266 36 E C -1.946 174.479 176.600 -0.293 0.000 0.889 36 E CA -0.610 55.688 56.400 -0.170 0.000 0.756 36 E CB 1.977 31.611 29.700 -0.110 0.000 1.131 36 E HN 0.387 nan 8.360 nan 0.000 0.411 37 V N 4.787 124.429 119.914 -0.453 0.000 2.525 37 V HA 0.391 4.511 4.120 0.000 0.000 0.299 37 V C -0.744 175.064 176.094 -0.476 0.000 1.034 37 V CA -0.896 61.011 62.300 -0.653 0.000 0.863 37 V CB 1.908 32.884 31.823 -1.413 0.000 0.999 37 V HN 0.700 nan 8.190 nan 0.000 0.423 38 D N 4.103 124.339 120.400 -0.273 0.000 2.619 38 D HA 0.584 5.224 4.640 0.000 0.000 0.241 38 D C -0.790 175.446 176.300 -0.105 0.000 1.087 38 D CA -0.355 53.560 54.000 -0.142 0.000 0.851 38 D CB 3.079 43.827 40.800 -0.088 0.000 1.474 38 D HN 0.302 nan 8.370 nan 0.000 0.478 39 L N 1.826 123.014 121.223 -0.058 0.000 2.307 39 L HA 0.503 4.843 4.340 0.000 0.000 0.282 39 L C -0.160 176.710 176.870 -0.001 0.000 1.051 39 L CA -0.671 54.146 54.840 -0.037 0.000 0.804 39 L CB 1.112 43.139 42.059 -0.054 0.000 1.197 39 L HN 0.127 nan 8.230 nan 0.000 0.431 40 L N 3.100 124.339 121.223 0.027 0.000 2.333 40 L HA 0.588 4.928 4.340 0.000 0.000 0.269 40 L C -0.412 176.479 176.870 0.035 0.000 1.010 40 L CA -0.788 54.066 54.840 0.023 0.000 0.818 40 L CB 2.149 44.208 42.059 -0.000 0.000 1.306 40 L HN 0.516 nan 8.230 nan 0.000 0.430 41 K N 2.468 122.838 120.400 -0.051 0.000 2.535 41 K HA 0.275 4.595 4.320 0.000 0.000 0.253 41 K C -0.700 175.781 176.600 -0.199 0.000 0.953 41 K CA -0.496 55.636 56.287 -0.259 0.000 0.863 41 K CB 0.745 33.167 32.500 -0.129 0.000 1.111 41 K HN 0.654 nan 8.250 nan 0.000 0.431 42 N N 3.298 121.858 118.700 -0.233 0.000 2.714 42 N HA -0.217 4.523 4.740 0.000 0.000 0.253 42 N C 0.585 176.052 175.510 -0.071 0.000 1.024 42 N CA 1.519 54.493 53.050 -0.127 0.000 0.726 42 N CB -1.215 37.206 38.487 -0.109 0.000 0.908 42 N HN 1.132 nan 8.380 nan 0.000 0.542 43 G N -0.706 108.061 108.800 -0.056 0.000 2.245 43 G HA2 -0.378 3.582 3.960 0.000 0.000 0.264 43 G HA3 -0.378 3.582 3.960 0.000 0.000 0.264 43 G C -0.081 174.802 174.900 -0.028 0.000 0.985 43 G CA 0.964 46.045 45.100 -0.032 0.000 0.625 43 G HN 0.717 nan 8.290 nan 0.000 0.536 44 E N 0.378 120.558 120.200 -0.033 0.000 2.231 44 E HA 0.536 4.886 4.350 0.000 0.000 0.277 44 E C 0.627 177.219 176.600 -0.013 0.000 0.999 44 E CA -1.066 55.321 56.400 -0.022 0.000 0.827 44 E CB 0.617 30.305 29.700 -0.020 0.000 1.101 44 E HN 0.364 nan 8.360 nan 0.000 0.393 45 R N 4.570 125.064 120.500 -0.010 0.000 2.489 45 R HA 0.133 4.473 4.340 0.000 0.000 0.287 45 R C -0.449 175.855 176.300 0.005 0.000 1.053 45 R CA -0.132 55.965 56.100 -0.006 0.000 1.036 45 R CB 0.336 30.630 30.300 -0.011 0.000 0.966 45 R HN 0.526 nan 8.270 nan 0.000 0.432 46 I N 4.727 125.305 120.570 0.013 0.000 2.342 46 I HA 0.027 4.197 4.170 0.000 0.000 0.291 46 I C 1.182 177.307 176.117 0.012 0.000 1.010 46 I CA -0.328 60.985 61.300 0.023 0.000 1.308 46 I CB 1.723 39.745 38.000 0.037 0.000 1.400 46 I HN 0.721 nan 8.210 nan 0.000 0.488 47 E N 4.488 124.695 120.200 0.012 0.000 2.076 47 E HA -0.045 4.305 4.350 0.000 0.000 0.190 47 E C 0.428 177.029 176.600 0.002 0.000 0.979 47 E CA 0.858 57.263 56.400 0.008 0.000 0.807 47 E CB 0.091 29.795 29.700 0.007 0.000 0.761 47 E HN 0.402 nan 8.360 nan 0.000 0.454 48 K N 1.998 122.398 120.400 -0.000 0.000 2.715 48 K HA 0.182 4.502 4.320 0.000 0.000 0.248 48 K C -0.358 176.219 176.600 -0.037 0.000 1.276 48 K CA -0.053 56.227 56.287 -0.012 0.000 1.209 48 K CB -0.234 32.265 32.500 -0.002 0.000 1.509 48 K HN -0.092 nan 8.250 nan 0.000 0.261 49 V N 1.140 121.027 119.914 -0.045 0.000 2.513 49 V HA 0.277 4.397 4.120 0.000 0.000 0.299 49 V C 0.289 176.286 176.094 -0.162 0.000 1.035 49 V CA -0.765 61.481 62.300 -0.089 0.000 0.889 49 V CB 2.009 33.834 31.823 0.002 0.000 0.988 49 V HN 0.396 nan 8.190 nan 0.000 0.440 50 E N 2.344 122.286 120.200 -0.430 0.000 2.355 50 E HA 0.745 5.095 4.350 0.000 0.000 0.261 50 E C -1.434 174.738 176.600 -0.712 0.000 0.943 50 E CA -0.865 55.209 56.400 -0.544 0.000 0.806 50 E CB 2.495 31.845 29.700 -0.585 0.000 1.286 50 E HN 0.983 nan 8.360 nan 0.000 0.424 51 H N -2.453 116.297 119.070 -0.534 0.000 3.016 51 H HA 0.456 5.012 4.556 0.000 0.000 0.362 51 H C -0.792 174.467 175.328 -0.114 0.000 1.233 51 H CA -1.058 54.690 56.048 -0.500 0.000 1.124 51 H CB 0.918 29.968 29.762 -1.186 0.000 1.850 51 H HN 0.434 nan 8.280 nan 0.000 0.549 52 S N 0.685 116.459 115.700 0.124 0.000 2.608 52 S HA 0.118 4.588 4.470 0.000 0.000 0.261 52 S C -0.279 174.385 174.600 0.106 0.000 1.314 52 S CA -0.716 57.558 58.200 0.123 0.000 0.992 52 S CB 0.418 63.731 63.200 0.189 0.000 0.935 52 S HN 0.673 nan 8.310 nan 0.000 0.564 53 D N 0.922 121.354 120.400 0.054 0.000 2.350 53 D HA 0.182 4.823 4.640 0.000 0.000 0.249 53 D C 0.134 176.455 176.300 0.035 0.000 1.119 53 D CA -0.337 53.690 54.000 0.046 0.000 0.886 53 D CB 0.601 41.407 40.800 0.009 0.000 1.195 53 D HN 0.513 nan 8.370 nan 0.000 0.437 54 L N 2.236 123.485 121.223 0.043 0.000 2.667 54 L HA -0.020 4.320 4.340 0.000 0.000 0.278 54 L C 0.204 177.041 176.870 -0.055 0.000 1.217 54 L CA 1.125 55.966 54.840 0.001 0.000 0.935 54 L CB 0.037 42.091 42.059 -0.009 0.000 1.193 54 L HN 0.270 nan 8.230 nan 0.000 0.493 55 S N 3.768 119.329 115.700 -0.231 0.000 2.685 55 S HA 0.896 5.366 4.470 0.000 0.000 0.282 55 S C -1.117 173.225 174.600 -0.431 0.000 1.159 55 S CA -0.474 57.457 58.200 -0.447 0.000 0.833 55 S CB 0.959 63.770 63.200 -0.649 0.000 1.151 55 S HN 0.544 nan 8.310 nan 0.000 0.485 56 F N -0.636 119.157 119.950 -0.262 0.000 2.662 56 F HA 0.827 5.354 4.527 0.000 0.000 0.312 56 F C -0.251 175.625 175.800 0.128 0.000 1.113 56 F CA -0.951 56.983 58.000 -0.110 0.000 0.951 56 F CB 0.779 39.625 39.000 -0.257 0.000 1.344 56 F HN 0.390 nan 8.300 nan 0.000 0.462 57 S N 0.449 116.382 115.700 0.388 0.000 2.686 57 S HA 0.275 4.745 4.470 0.000 0.000 0.270 57 S C 0.953 175.564 174.600 0.018 0.000 1.194 57 S CA -0.680 57.636 58.200 0.193 0.000 0.990 57 S CB 1.369 64.640 63.200 0.118 0.000 1.029 57 S HN 0.752 nan 8.310 nan 0.000 0.560 58 K N 1.483 121.822 120.400 -0.101 0.000 2.113 58 K HA -0.172 4.148 4.320 0.000 0.000 0.208 58 K C 1.202 177.520 176.600 -0.470 0.000 1.047 58 K CA 1.845 57.971 56.287 -0.268 0.000 0.928 58 K CB -0.252 32.144 32.500 -0.173 0.000 0.716 58 K HN 0.683 nan 8.250 nan 0.000 0.446 59 D N -2.095 118.142 120.400 -0.271 0.000 2.336 59 D HA -0.128 4.512 4.640 0.000 0.000 0.229 59 D C -0.137 176.094 176.300 -0.115 0.000 1.061 59 D CA 0.196 54.071 54.000 -0.209 0.000 0.875 59 D CB -0.486 40.284 40.800 -0.050 0.000 0.904 59 D HN 0.486 nan 8.370 nan 0.000 0.525 60 W N 0.012 121.253 121.300 -0.099 0.000 1.628 60 W HA -0.292 4.368 4.660 0.000 0.000 0.245 60 W C 0.451 176.704 176.519 -0.443 0.000 0.995 60 W CA 0.483 57.621 57.345 -0.345 0.000 0.424 60 W CB -2.438 26.777 29.460 -0.407 0.000 2.004 60 W HN 0.191 nan 8.180 nan 0.000 1.271 61 S N 0.963 116.627 115.700 -0.061 0.000 2.576 61 S HA 0.534 5.004 4.470 0.000 0.000 0.276 61 S C -0.161 174.268 174.600 -0.285 0.000 1.339 61 S CA -0.562 57.550 58.200 -0.147 0.000 1.039 61 S CB 0.721 63.917 63.200 -0.006 0.000 0.902 61 S HN 0.067 nan 8.310 nan 0.000 0.516 62 F N 1.602 121.356 119.950 -0.326 0.000 2.380 62 F HA 0.537 5.064 4.527 0.000 0.000 0.325 62 F C 0.293 175.805 175.800 -0.480 0.000 1.136 62 F CA -0.691 56.995 58.000 -0.523 0.000 1.171 62 F CB 0.609 39.035 39.000 -0.958 0.000 1.230 62 F HN 0.745 nan 8.300 nan 0.000 0.554 63 Y N -0.459 119.858 120.300 0.030 0.000 2.504 63 Y HA 0.835 5.385 4.550 0.000 0.000 0.344 63 Y C -1.954 174.122 175.900 0.293 0.000 1.023 63 Y CA -1.716 56.465 58.100 0.136 0.000 1.020 63 Y CB 1.223 39.758 38.460 0.125 0.000 1.282 63 Y HN 0.461 nan 8.280 nan 0.000 0.454 64 L N 4.007 125.540 121.223 0.516 0.000 2.472 64 L HA 0.493 4.833 4.340 0.000 0.000 0.260 64 L C -1.665 175.534 176.870 0.548 0.000 0.963 64 L CA -1.033 54.086 54.840 0.466 0.000 0.829 64 L CB 2.584 44.913 42.059 0.450 0.000 1.348 64 L HN 0.745 nan 8.230 nan 0.000 0.408 65 L N 2.682 124.204 121.223 0.497 0.000 2.280 65 L HA 0.538 4.878 4.340 0.000 0.000 0.287 65 L C -1.372 175.737 176.870 0.398 0.000 1.023 65 L CA 0.062 55.214 54.840 0.519 0.000 0.819 65 L CB 0.752 43.064 42.059 0.422 0.000 1.212 65 L HN 0.265 nan 8.230 nan 0.000 0.420 66 Y N 5.554 126.015 120.300 0.268 0.000 2.342 66 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 66 Y C -0.545 175.427 175.900 0.119 0.000 1.067 66 Y CA -0.210 57.965 58.100 0.126 0.000 1.128 66 Y CB 1.357 39.833 38.460 0.026 0.000 1.200 66 Y HN 0.598 nan 8.280 nan 0.000 0.464 67 Y N -0.961 119.396 120.300 0.096 0.000 2.609 67 Y HA 0.789 5.339 4.550 0.000 0.000 0.336 67 Y C -0.920 174.998 175.900 0.031 0.000 1.129 67 Y CA -1.374 56.735 58.100 0.015 0.000 1.040 67 Y CB 1.778 40.246 38.460 0.014 0.000 1.310 67 Y HN 0.500 nan 8.280 nan 0.000 0.460 68 T N 0.731 115.341 114.554 0.093 0.000 2.932 68 T HA 0.293 4.643 4.350 0.000 0.000 0.318 68 T C -1.712 173.023 174.700 0.058 0.000 1.265 68 T CA -0.633 61.491 62.100 0.040 0.000 1.036 68 T CB 1.647 70.478 68.868 -0.062 0.000 1.209 68 T HN 0.872 nan 8.240 nan 0.000 0.484 69 E N 2.631 122.836 120.200 0.008 0.000 2.316 69 E HA 0.534 4.884 4.350 0.000 0.000 0.275 69 E C -0.763 175.821 176.600 -0.026 0.000 1.029 69 E CA -0.350 55.910 56.400 -0.235 0.000 0.871 69 E CB 0.319 29.851 29.700 -0.280 0.000 1.022 69 E HN 0.427 nan 8.360 nan 0.000 0.418 70 F N 0.565 120.292 119.950 -0.372 0.000 2.711 70 F HA 0.570 5.097 4.527 0.000 0.000 0.313 70 F C -1.392 174.251 175.800 -0.262 0.000 1.141 70 F CA -1.317 56.502 58.000 -0.303 0.000 0.941 70 F CB 1.310 40.024 39.000 -0.477 0.000 1.349 70 F HN 0.112 nan 8.300 nan 0.000 0.464 71 T N 3.887 118.141 114.554 -0.500 0.000 2.934 71 T HA 0.429 4.779 4.350 0.000 0.000 0.328 71 T C -2.845 171.604 174.700 -0.419 0.000 1.068 71 T CA -1.054 60.738 62.100 -0.515 0.000 1.018 71 T CB 1.187 69.930 68.868 -0.209 0.000 1.009 71 T HN 0.494 nan 8.240 nan 0.000 0.471 72 P HA 0.242 nan 4.420 nan 0.000 0.269 72 P C -0.148 177.202 177.300 0.083 0.000 1.209 72 P CA -0.066 62.983 63.100 -0.085 0.000 0.776 72 P CB 0.827 32.541 31.700 0.024 0.000 0.876 73 T N -2.418 112.267 114.554 0.219 0.000 2.742 73 T HA 0.271 4.621 4.350 0.000 0.000 0.282 73 T C 0.894 175.693 174.700 0.164 0.000 1.025 73 T CA -0.564 61.622 62.100 0.145 0.000 1.020 73 T CB 1.614 70.551 68.868 0.115 0.000 1.317 73 T HN 0.375 nan 8.240 nan 0.000 0.538 74 E N 0.030 120.292 120.200 0.104 0.000 2.158 74 E HA -0.024 4.326 4.350 0.000 0.000 0.191 74 E C 1.835 178.485 176.600 0.083 0.000 0.982 74 E CA 0.817 57.268 56.400 0.085 0.000 0.823 74 E CB 0.061 29.792 29.700 0.052 0.000 0.766 74 E HN 0.690 nan 8.360 nan 0.000 0.468 75 K N 0.045 120.491 120.400 0.076 0.000 2.078 75 K HA 0.046 4.366 4.320 0.000 0.000 0.203 75 K C 0.368 177.002 176.600 0.058 0.000 1.043 75 K CA 0.289 56.609 56.287 0.055 0.000 0.960 75 K CB -0.206 32.315 32.500 0.035 0.000 0.761 75 K HN -0.140 nan 8.250 nan 0.000 0.448 76 D N 2.706 123.147 120.400 0.069 0.000 2.583 76 D HA -0.007 4.633 4.640 0.000 0.000 0.232 76 D C -0.219 176.092 176.300 0.018 0.000 1.128 76 D CA 0.884 54.882 54.000 -0.004 0.000 0.859 76 D CB 0.583 41.397 40.800 0.023 0.000 1.169 76 D HN 0.204 nan 8.370 nan 0.000 0.481 77 E N 1.512 121.633 120.200 -0.131 0.000 2.195 77 E HA 0.362 4.712 4.350 0.000 0.000 0.271 77 E C -0.677 175.793 176.600 -0.217 0.000 0.923 77 E CA -0.640 55.751 56.400 -0.016 0.000 0.790 77 E CB 1.364 31.067 29.700 0.005 0.000 1.155 77 E HN 0.323 nan 8.360 nan 0.000 0.402 78 Y N -0.126 120.335 120.300 0.268 0.000 2.536 78 Y HA 0.680 5.230 4.550 0.000 0.000 0.347 78 Y C 0.116 176.116 175.900 0.165 0.000 1.000 78 Y CA -0.693 57.506 58.100 0.165 0.000 1.051 78 Y CB 2.330 40.830 38.460 0.066 0.000 1.259 78 Y HN 0.603 nan 8.280 nan 0.000 0.468 79 A N 0.503 123.452 122.820 0.216 0.000 2.599 79 A HA 0.661 4.981 4.320 0.000 0.000 0.290 79 A C -1.924 175.698 177.584 0.064 0.000 1.101 79 A CA -0.745 51.378 52.037 0.144 0.000 0.674 79 A CB 1.053 20.110 19.000 0.096 0.000 1.277 79 A HN 0.822 nan 8.150 nan 0.000 0.419 80 c N 0.658 119.281 118.600 0.040 0.000 2.379 80 c HA 0.837 5.407 4.570 0.000 0.000 0.323 80 c C 0.058 174.126 174.090 -0.037 0.000 1.262 80 c CA -0.450 55.868 56.329 -0.019 0.000 1.581 80 c CB 0.420 42.918 42.510 -0.020 0.000 2.221 80 c HN 0.892 nan 8.230 nan 0.000 0.497 81 R N 4.593 125.048 120.500 -0.075 0.000 2.387 81 R HA 0.774 5.114 4.340 0.000 0.000 0.314 81 R C -1.703 174.517 176.300 -0.133 0.000 0.958 81 R CA -0.321 55.731 56.100 -0.079 0.000 0.846 81 R CB 1.300 31.562 30.300 -0.065 0.000 1.147 81 R HN 0.649 nan 8.270 nan 0.000 0.447 82 V N 4.300 124.141 119.914 -0.123 0.000 2.588 82 V HA 0.387 4.507 4.120 0.000 0.000 0.304 82 V C -0.829 175.195 176.094 -0.116 0.000 1.042 82 V CA -0.926 61.274 62.300 -0.167 0.000 0.877 82 V CB 1.894 33.604 31.823 -0.188 0.000 0.996 82 V HN 0.764 nan 8.190 nan 0.000 0.425 83 N N 2.551 121.182 118.700 -0.115 0.000 2.258 83 N HA 0.529 5.269 4.740 0.000 0.000 0.299 83 N C -1.275 174.234 175.510 -0.001 0.000 1.047 83 N CA -0.441 52.577 53.050 -0.054 0.000 0.814 83 N CB 1.617 40.070 38.487 -0.056 0.000 1.413 83 N HN 0.899 nan 8.380 nan 0.000 0.478 84 H N 1.970 120.980 119.070 -0.100 0.000 3.037 84 H HA 0.216 4.772 4.556 0.000 0.000 0.355 84 H C 0.077 175.386 175.328 -0.032 0.000 1.263 84 H CA -0.596 55.403 56.048 -0.082 0.000 1.129 84 H CB 1.928 31.629 29.762 -0.101 0.000 1.861 84 H HN 0.279 nan 8.280 nan 0.000 0.546 85 V N 2.488 122.118 119.914 -0.472 0.000 2.392 85 V HA -0.239 3.881 4.120 0.000 0.000 0.249 85 V C 2.169 178.204 176.094 -0.097 0.000 1.059 85 V CA 3.094 65.233 62.300 -0.269 0.000 1.051 85 V CB -0.636 31.004 31.823 -0.305 0.000 0.658 85 V HN 0.932 nan 8.190 nan 0.000 0.455 86 T N -1.867 112.699 114.554 0.020 0.000 3.072 86 T HA 0.095 4.445 4.350 0.000 0.000 0.266 86 T C 0.617 175.379 174.700 0.104 0.000 1.127 86 T CA 0.356 62.539 62.100 0.140 0.000 1.107 86 T CB -0.477 68.562 68.868 0.285 0.000 0.910 86 T HN 0.379 nan 8.240 nan 0.000 0.513 87 L N 1.720 122.996 121.223 0.088 0.000 2.282 87 L HA 0.381 4.721 4.340 0.000 0.000 0.288 87 L C 1.248 178.131 176.870 0.022 0.000 1.033 87 L CA -0.734 54.137 54.840 0.051 0.000 0.807 87 L CB 1.620 43.707 42.059 0.046 0.000 1.209 87 L HN 0.062 nan 8.230 nan 0.000 0.423 88 S N 1.685 117.395 115.700 0.017 0.000 2.382 88 S HA -0.128 4.342 4.470 0.000 0.000 0.228 88 S C 0.444 175.045 174.600 0.001 0.000 1.027 88 S CA 1.026 59.230 58.200 0.007 0.000 0.991 88 S CB -0.169 63.035 63.200 0.008 0.000 0.823 88 S HN 0.773 nan 8.310 nan 0.000 0.469 89 Q N -0.176 119.625 119.800 0.001 0.000 2.456 89 Q HA 0.523 4.863 4.340 0.000 0.000 0.284 89 Q C -3.520 172.475 176.000 -0.008 0.000 1.061 89 Q CA -2.606 53.194 55.803 -0.005 0.000 0.799 89 Q CB 0.886 29.622 28.738 -0.004 0.000 1.445 89 Q HN -0.137 nan 8.270 nan 0.000 0.411 90 P HA -0.032 nan 4.420 nan 0.000 0.262 90 P C -1.067 176.220 177.300 -0.022 0.000 1.182 90 P CA 0.225 63.309 63.100 -0.026 0.000 0.761 90 P CB 0.464 32.145 31.700 -0.032 0.000 0.795 91 K N 3.445 123.827 120.400 -0.029 0.000 2.143 91 K HA 0.504 4.824 4.320 0.000 0.000 0.272 91 K C -0.676 175.909 176.600 -0.024 0.000 1.001 91 K CA -0.566 55.708 56.287 -0.021 0.000 0.915 91 K CB 0.522 33.009 32.500 -0.022 0.000 1.047 91 K HN 0.402 nan 8.250 nan 0.000 0.458 92 I N 3.842 124.407 120.570 -0.008 0.000 2.478 92 I HA 0.223 4.393 4.170 0.000 0.000 0.287 92 I C -1.065 175.065 176.117 0.021 0.000 1.042 92 I CA -1.114 60.187 61.300 0.001 0.000 1.067 92 I CB 2.141 40.143 38.000 0.003 0.000 1.233 92 I HN 0.240 nan 8.210 nan 0.000 0.431 93 V N 6.522 126.457 119.914 0.035 0.000 2.378 93 V HA 0.285 4.405 4.120 0.000 0.000 0.288 93 V C 0.024 176.178 176.094 0.100 0.000 1.016 93 V CA -0.902 61.437 62.300 0.064 0.000 0.840 93 V CB 1.551 33.418 31.823 0.073 0.000 0.994 93 V HN 0.721 nan 8.190 nan 0.000 0.431 94 K N 3.086 123.550 120.400 0.106 0.000 2.237 94 K HA 0.293 4.613 4.320 0.000 0.000 0.270 94 K C -0.496 176.241 176.600 0.228 0.000 1.015 94 K CA -0.528 55.850 56.287 0.151 0.000 0.949 94 K CB 1.186 33.749 32.500 0.105 0.000 0.976 94 K HN 0.583 nan 8.250 nan 0.000 0.472 95 W N 3.770 125.128 121.300 0.097 0.000 2.266 95 W HA 0.139 4.799 4.660 0.000 0.000 0.317 95 W C -0.877 175.715 176.519 0.121 0.000 1.310 95 W CA -0.109 57.305 57.345 0.114 0.000 1.207 95 W CB 0.664 30.206 29.460 0.136 0.000 1.199 95 W HN 0.685 nan 8.180 nan 0.000 0.544 96 D N 5.390 125.570 120.400 -0.366 0.000 2.481 96 D HA 0.221 4.861 4.640 0.000 0.000 0.246 96 D C 0.958 176.824 176.300 -0.723 0.000 1.109 96 D CA -0.437 53.276 54.000 -0.478 0.000 0.845 96 D CB 1.269 41.972 40.800 -0.163 0.000 1.160 96 D HN 0.598 nan 8.370 nan 0.000 0.534 97 R N 1.813 121.763 120.500 -0.917 0.000 2.170 97 R HA -0.094 4.246 4.340 0.000 0.000 0.242 97 R C 0.445 176.654 176.300 -0.151 0.000 1.145 97 R CA 1.154 56.916 56.100 -0.563 0.000 0.984 97 R CB 0.166 30.218 30.300 -0.413 0.000 0.869 97 R HN 0.425 nan 8.270 nan 0.000 0.455 98 D N -0.389 119.926 120.400 -0.141 0.000 2.336 98 D HA 0.127 4.767 4.640 0.000 0.000 0.228 98 D C 0.496 176.789 176.300 -0.013 0.000 1.120 98 D CA 0.607 54.578 54.000 -0.048 0.000 0.839 98 D CB 0.365 41.135 40.800 -0.051 0.000 0.932 98 D HN 0.215 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.605 119.600 0.009 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.328 55.300 0.047 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411