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 2git_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK 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 0.000 176.310 176.300 0.016 0.000 1.140 0 M CA 0.000 55.303 55.300 0.004 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 2.248 122.814 120.570 -0.007 0.000 2.741 1 I HA -0.070 4.100 4.170 0.000 0.000 0.288 1 I C -0.269 175.896 176.117 0.081 0.000 1.192 1 I CA 1.011 62.309 61.300 -0.005 0.000 1.426 1 I CB 0.283 38.219 38.000 -0.107 0.000 1.367 1 I HN 0.493 nan 8.210 nan 0.000 0.563 2 Q N 7.504 127.371 119.800 0.111 0.000 2.290 2 Q HA 0.483 4.823 4.340 0.000 0.000 0.269 2 Q C -1.125 175.000 176.000 0.207 0.000 1.016 2 Q CA -0.766 55.155 55.803 0.197 0.000 0.754 2 Q CB 2.378 31.206 28.738 0.150 0.000 1.247 2 Q HN 0.555 nan 8.270 nan 0.000 0.451 3 R N 1.141 121.815 120.500 0.290 0.000 2.562 3 R HA 0.462 4.802 4.340 0.000 0.000 0.298 3 R C -0.565 175.861 176.300 0.209 0.000 0.961 3 R CA -0.661 55.572 56.100 0.221 0.000 0.881 3 R CB 1.760 32.181 30.300 0.201 0.000 1.159 3 R HN 0.401 nan 8.270 nan 0.000 0.450 4 T N 5.101 119.734 114.554 0.133 0.000 2.851 4 T HA 0.153 4.503 4.350 0.000 0.000 0.298 4 T C -2.052 172.665 174.700 0.027 0.000 0.977 4 T CA -1.126 61.013 62.100 0.064 0.000 1.126 4 T CB 0.649 69.557 68.868 0.067 0.000 0.916 4 T HN 0.336 nan 8.240 nan 0.000 0.529 5 P HA 0.161 nan 4.420 nan 0.000 0.268 5 P C -0.402 176.904 177.300 0.011 0.000 1.204 5 P CA -0.255 62.828 63.100 -0.028 0.000 0.768 5 P CB 0.655 32.170 31.700 -0.309 0.000 0.842 6 K N 2.902 123.338 120.400 0.061 0.000 2.144 6 K HA 0.542 4.862 4.320 0.000 0.000 0.270 6 K C 0.024 176.646 176.600 0.037 0.000 1.005 6 K CA -0.580 55.736 56.287 0.048 0.000 0.932 6 K CB 0.774 33.312 32.500 0.062 0.000 1.021 6 K HN 0.444 nan 8.250 nan 0.000 0.462 7 I N 2.415 123.018 120.570 0.056 0.000 2.499 7 I HA 0.179 4.349 4.170 0.000 0.000 0.288 7 I C -0.711 175.495 176.117 0.148 0.000 1.048 7 I CA -0.657 60.690 61.300 0.079 0.000 1.062 7 I CB 1.977 40.003 38.000 0.043 0.000 1.238 7 I HN 0.397 nan 8.210 nan 0.000 0.426 8 Q N 5.072 125.023 119.800 0.252 0.000 2.330 8 Q HA 0.578 4.918 4.340 0.000 0.000 0.269 8 Q C -1.269 175.010 176.000 0.466 0.000 1.022 8 Q CA -0.722 55.281 55.803 0.332 0.000 0.796 8 Q CB 3.675 32.604 28.738 0.318 0.000 1.271 8 Q HN 0.467 nan 8.270 nan 0.000 0.450 9 V N 4.999 125.160 119.914 0.412 0.000 2.448 9 V HA 0.738 4.858 4.120 0.000 0.000 0.295 9 V C -1.789 174.616 176.094 0.519 0.000 1.025 9 V CA -0.219 62.283 62.300 0.337 0.000 0.859 9 V CB 0.719 32.671 31.823 0.214 0.000 0.988 9 V HN 0.756 nan 8.190 nan 0.000 0.431 10 Y N 2.445 122.843 120.300 0.164 0.000 2.702 10 Y HA 0.751 5.301 4.550 -0.000 0.000 0.336 10 Y C -0.541 175.397 175.900 0.063 0.000 1.203 10 Y CA -0.801 57.459 58.100 0.266 0.000 1.072 10 Y CB 0.696 39.285 38.460 0.215 0.000 1.327 10 Y HN 0.651 nan 8.280 nan 0.000 0.456 11 S N 1.146 117.044 115.700 0.331 0.000 2.578 11 S HA 0.425 4.895 4.470 0.000 0.000 0.283 11 S C 0.845 175.576 174.600 0.219 0.000 1.195 11 S CA -0.477 57.828 58.200 0.174 0.000 1.050 11 S CB 2.118 65.562 63.200 0.406 0.000 1.012 11 S HN 1.031 nan 8.310 nan 0.000 0.511 12 R N 0.942 121.513 120.500 0.119 0.000 2.083 12 R HA -0.090 4.250 4.340 0.000 0.000 0.237 12 R C 0.211 176.423 176.300 -0.148 0.000 1.137 12 R CA 1.348 57.430 56.100 -0.030 0.000 0.951 12 R CB -0.208 30.026 30.300 -0.110 0.000 0.851 12 R HN 0.788 nan 8.270 nan 0.000 0.434 13 H N -0.403 118.771 119.070 0.173 0.000 2.616 13 H HA 0.326 4.882 4.556 0.000 0.000 0.353 13 H C -2.279 173.151 175.328 0.171 0.000 1.170 13 H CA -2.615 53.516 56.048 0.137 0.000 1.212 13 H CB 1.309 31.132 29.762 0.103 0.000 1.653 13 H HN 0.075 nan 8.280 nan 0.000 0.537 14 P HA -0.005 nan 4.420 nan 0.000 0.264 14 P C -0.609 176.826 177.300 0.224 0.000 1.183 14 P CA 0.021 63.253 63.100 0.219 0.000 0.763 14 P CB 0.314 32.102 31.700 0.147 0.000 0.807 15 A N 3.630 126.613 122.820 0.271 0.000 2.450 15 A HA 0.201 4.521 4.320 0.000 0.000 0.255 15 A C 0.116 177.785 177.584 0.141 0.000 1.096 15 A CA 0.122 52.321 52.037 0.270 0.000 0.778 15 A CB -0.219 19.087 19.000 0.511 0.000 1.031 15 A HN 0.551 nan 8.150 nan 0.000 0.494 16 E N 2.377 122.620 120.200 0.073 0.000 2.260 16 E HA 0.171 4.521 4.350 0.000 0.000 0.266 16 E C -1.097 175.506 176.600 0.004 0.000 0.887 16 E CA -1.008 55.412 56.400 0.034 0.000 0.777 16 E CB 1.285 30.993 29.700 0.013 0.000 1.205 16 E HN 0.713 nan 8.360 nan 0.000 0.414 17 N N 1.088 119.800 118.700 0.020 0.000 2.412 17 N HA 0.061 4.801 4.740 0.000 0.000 0.254 17 N C 1.089 176.589 175.510 -0.017 0.000 1.232 17 N CA 1.359 54.416 53.050 0.012 0.000 0.880 17 N CB 0.956 39.463 38.487 0.032 0.000 1.076 17 N HN 0.914 nan 8.380 nan 0.000 0.458 18 G N 1.014 109.792 108.800 -0.037 0.000 2.184 18 G HA2 -0.301 3.659 3.960 0.000 0.000 0.264 18 G HA3 -0.301 3.659 3.960 0.000 0.000 0.264 18 G C -0.138 174.721 174.900 -0.070 0.000 0.975 18 G CA 0.254 45.327 45.100 -0.045 0.000 0.642 18 G HN 0.558 nan 8.290 nan 0.000 0.536 19 K N 1.222 121.565 120.400 -0.095 0.000 2.244 19 K HA 0.540 4.860 4.320 0.000 0.000 0.260 19 K C 0.631 177.132 176.600 -0.164 0.000 0.951 19 K CA 0.050 56.275 56.287 -0.104 0.000 0.826 19 K CB 1.817 34.271 32.500 -0.078 0.000 1.108 19 K HN 0.432 nan 8.250 nan 0.000 0.433 20 S N 2.611 118.225 115.700 -0.143 0.000 2.568 20 S HA 0.126 4.596 4.470 0.000 0.000 0.282 20 S C 0.134 174.651 174.600 -0.138 0.000 1.338 20 S CA -0.205 57.892 58.200 -0.171 0.000 1.045 20 S CB 0.595 63.725 63.200 -0.116 0.000 0.873 20 S HN 0.729 nan 8.310 nan 0.000 0.516 21 N N -0.040 118.563 118.700 -0.162 0.000 3.364 21 N HA 0.530 5.270 4.740 0.000 0.000 0.294 21 N C -2.199 173.384 175.510 0.123 0.000 1.562 21 N CA -0.724 52.363 53.050 0.062 0.000 0.862 21 N CB 0.968 39.405 38.487 -0.082 0.000 1.691 21 N HN 0.591 nan 8.380 nan 0.000 0.572 22 F N 0.782 120.889 119.950 0.262 0.000 2.540 22 F HA 0.527 5.054 4.527 0.000 0.000 0.317 22 F C -0.201 175.605 175.800 0.009 0.000 1.104 22 F CA -0.724 57.383 58.000 0.178 0.000 0.913 22 F CB 1.616 40.643 39.000 0.045 0.000 1.170 22 F HN 0.230 nan 8.300 nan 0.000 0.450 23 L N 4.837 125.913 121.223 -0.244 0.000 2.282 23 L HA 0.547 4.887 4.340 0.000 0.000 0.288 23 L C -0.969 175.669 176.870 -0.386 0.000 1.033 23 L CA -0.219 54.147 54.840 -0.790 0.000 0.807 23 L CB 0.450 41.553 42.059 -1.594 0.000 1.209 23 L HN 0.447 nan 8.230 nan 0.000 0.423 24 N N 3.631 122.046 118.700 -0.474 0.000 2.361 24 N HA 0.433 5.173 4.740 0.000 0.000 0.302 24 N C -1.441 173.866 175.510 -0.337 0.000 1.074 24 N CA -0.326 52.477 53.050 -0.413 0.000 0.850 24 N CB 1.916 39.867 38.487 -0.893 0.000 1.228 24 N HN 0.617 nan 8.380 nan 0.000 0.491 25 c N 3.309 121.892 118.600 -0.028 0.000 2.344 25 c HA 0.436 5.006 4.570 0.000 0.000 0.326 25 c C -1.106 173.178 174.090 0.324 0.000 1.201 25 c CA -0.721 55.678 56.329 0.117 0.000 1.410 25 c CB -1.156 41.395 42.510 0.067 0.000 2.070 25 c HN 0.666 nan 8.230 nan 0.000 0.445 26 Y N 6.505 126.968 120.300 0.271 0.000 2.331 26 Y HA 0.610 5.159 4.550 -0.000 0.000 0.338 26 Y C -0.175 175.894 175.900 0.281 0.000 0.976 26 Y CA -0.699 57.599 58.100 0.331 0.000 1.137 26 Y CB 1.348 40.057 38.460 0.415 0.000 1.172 26 Y HN 0.643 nan 8.280 nan 0.000 0.478 27 V N 3.628 123.523 119.914 -0.033 0.000 2.459 27 V HA 0.930 5.050 4.120 0.000 0.000 0.295 27 V C -0.486 175.608 176.094 -0.000 0.000 1.029 27 V CA -0.349 61.932 62.300 -0.032 0.000 0.874 27 V CB 0.771 32.554 31.823 -0.067 0.000 0.985 27 V HN 0.837 nan 8.190 nan 0.000 0.438 28 S N 1.822 117.555 115.700 0.056 0.000 2.638 28 S HA 0.882 5.352 4.470 0.000 0.000 0.274 28 S C 0.604 175.340 174.600 0.228 0.000 1.157 28 S CA 0.018 58.289 58.200 0.118 0.000 0.826 28 S CB 1.307 64.404 63.200 -0.171 0.000 1.139 28 S HN 2.607 nan 8.310 nan 0.000 0.474 29 G N 0.122 108.999 108.800 0.128 0.000 2.143 29 G HA2 -0.168 3.792 3.960 0.000 0.000 0.249 29 G HA3 -0.168 3.792 3.960 0.000 0.000 0.249 29 G C -0.226 174.769 174.900 0.159 0.000 0.981 29 G CA 0.479 45.647 45.100 0.113 0.000 0.665 29 G HN 1.669 nan 8.290 nan 0.000 0.528 30 F N -0.577 119.432 119.950 0.098 0.000 2.483 30 F HA 0.924 5.451 4.527 0.000 0.000 0.329 30 F C 0.007 175.989 175.800 0.304 0.000 1.064 30 F CA -1.833 56.201 58.000 0.057 0.000 0.986 30 F CB 1.470 40.325 39.000 -0.240 0.000 1.218 30 F HN 0.160 nan 8.300 nan 0.000 0.484 31 H N 1.190 120.519 119.070 0.431 0.000 3.086 31 H HA 0.332 4.888 4.556 -0.000 0.000 0.353 31 H C -3.016 172.612 175.328 0.500 0.000 1.134 31 H CA -1.475 54.852 56.048 0.465 0.000 1.248 31 H CB 3.148 33.054 29.762 0.239 0.000 1.878 31 H HN 0.486 nan 8.280 nan 0.000 0.527 32 P HA 0.035 nan 4.420 nan 0.000 0.277 32 P C 0.636 178.030 177.300 0.155 0.000 1.276 32 P CA -0.162 63.039 63.100 0.169 0.000 0.788 32 P CB 0.914 32.688 31.700 0.124 0.000 1.114 33 S N -2.434 113.101 115.700 -0.276 0.000 2.522 33 S HA -0.020 4.450 4.470 0.000 0.000 0.227 33 S C 0.440 175.017 174.600 -0.040 0.000 0.986 33 S CA 0.214 58.114 58.200 -0.499 0.000 0.929 33 S CB -0.927 61.459 63.200 -1.356 0.000 0.769 33 S HN 0.287 nan 8.310 nan 0.000 0.529 34 D N 1.703 122.082 120.400 -0.034 0.000 2.382 34 D HA 0.489 5.129 4.640 0.000 0.000 0.259 34 D C -0.532 175.774 176.300 0.010 0.000 1.224 34 D CA 0.481 54.459 54.000 -0.037 0.000 0.894 34 D CB 0.533 41.291 40.800 -0.070 0.000 1.127 34 D HN 0.456 nan 8.370 nan 0.000 0.487 35 I N 1.016 121.565 120.570 -0.035 0.000 2.918 35 I HA 0.243 4.413 4.170 0.000 0.000 0.301 35 I C -1.425 174.607 176.117 -0.141 0.000 1.312 35 I CA -0.759 60.482 61.300 -0.098 0.000 1.007 35 I CB 2.197 39.992 38.000 -0.340 0.000 1.281 35 I HN 0.117 nan 8.210 nan 0.000 0.440 36 E N 5.705 125.801 120.200 -0.173 0.000 2.191 36 E HA 0.616 4.966 4.350 0.000 0.000 0.263 36 E C -2.033 174.388 176.600 -0.298 0.000 0.881 36 E CA -0.593 55.694 56.400 -0.188 0.000 0.757 36 E CB 1.959 31.584 29.700 -0.125 0.000 1.147 36 E HN 0.408 nan 8.360 nan 0.000 0.414 37 V N 4.688 124.320 119.914 -0.471 0.000 2.531 37 V HA 0.406 4.526 4.120 0.000 0.000 0.301 37 V C -0.702 175.094 176.094 -0.498 0.000 1.034 37 V CA -0.862 61.052 62.300 -0.644 0.000 0.865 37 V CB 1.944 32.980 31.823 -1.310 0.000 0.995 37 V HN 0.726 nan 8.190 nan 0.000 0.424 38 D N 3.648 123.878 120.400 -0.284 0.000 2.575 38 D HA 0.597 5.237 4.640 0.000 0.000 0.236 38 D C -0.852 175.383 176.300 -0.108 0.000 1.075 38 D CA -0.336 53.571 54.000 -0.155 0.000 0.860 38 D CB 2.971 43.711 40.800 -0.100 0.000 1.475 38 D HN 0.303 nan 8.370 nan 0.000 0.474 39 L N 1.815 123.003 121.223 -0.058 0.000 2.309 39 L HA 0.497 4.837 4.340 0.000 0.000 0.282 39 L C -0.341 176.528 176.870 -0.003 0.000 1.036 39 L CA -0.684 54.136 54.840 -0.033 0.000 0.806 39 L CB 1.127 43.159 42.059 -0.044 0.000 1.220 39 L HN 0.115 nan 8.230 nan 0.000 0.429 40 L N 3.551 124.785 121.223 0.019 0.000 2.346 40 L HA 0.568 4.908 4.340 0.000 0.000 0.274 40 L C -0.368 176.500 176.870 -0.003 0.000 1.007 40 L CA -0.673 54.170 54.840 0.006 0.000 0.818 40 L CB 1.921 43.975 42.059 -0.009 0.000 1.284 40 L HN 0.505 nan 8.230 nan 0.000 0.424 41 K N 3.074 123.425 120.400 -0.080 0.000 2.394 41 K HA 0.279 4.599 4.320 0.000 0.000 0.260 41 K C -0.333 176.127 176.600 -0.233 0.000 0.967 41 K CA -0.504 55.598 56.287 -0.309 0.000 0.855 41 K CB 0.719 33.101 32.500 -0.196 0.000 1.101 41 K HN 0.654 nan 8.250 nan 0.000 0.433 42 N N 3.237 121.780 118.700 -0.262 0.000 2.710 42 N HA -0.232 4.508 4.740 0.000 0.000 0.249 42 N C 0.527 175.990 175.510 -0.078 0.000 1.059 42 N CA 1.565 54.533 53.050 -0.136 0.000 0.720 42 N CB -1.170 37.249 38.487 -0.113 0.000 0.983 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -0.620 108.140 108.800 -0.067 0.000 2.176 43 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 43 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 43 G C -0.208 174.672 174.900 -0.035 0.000 0.979 43 G CA 0.624 45.700 45.100 -0.039 0.000 0.641 43 G HN 0.688 nan 8.290 nan 0.000 0.530 44 E N 0.411 120.586 120.200 -0.043 0.000 2.156 44 E HA 0.550 4.900 4.350 0.000 0.000 0.279 44 E C 0.684 177.270 176.600 -0.022 0.000 0.965 44 E CA -1.041 55.341 56.400 -0.029 0.000 0.789 44 E CB 0.521 30.204 29.700 -0.028 0.000 1.098 44 E HN 0.312 nan 8.360 nan 0.000 0.397 45 R N 4.880 125.370 120.500 -0.017 0.000 2.502 45 R HA 0.066 4.406 4.340 0.000 0.000 0.292 45 R C -0.287 176.011 176.300 -0.004 0.000 0.998 45 R CA 0.016 56.108 56.100 -0.014 0.000 1.056 45 R CB 0.248 30.538 30.300 -0.017 0.000 0.939 45 R HN 0.599 nan 8.270 nan 0.000 0.411 46 I N 4.547 125.119 120.570 0.004 0.000 2.441 46 I HA -0.039 4.131 4.170 0.000 0.000 0.287 46 I C 1.456 177.578 176.117 0.009 0.000 1.049 46 I CA 0.173 61.483 61.300 0.015 0.000 1.381 46 I CB 1.395 39.412 38.000 0.028 0.000 1.409 46 I HN 0.722 nan 8.210 nan 0.000 0.523 47 E N 4.615 124.820 120.200 0.009 0.000 2.112 47 E HA -0.049 4.301 4.350 0.000 0.000 0.190 47 E C 0.368 176.970 176.600 0.005 0.000 0.979 47 E CA 0.844 57.248 56.400 0.007 0.000 0.814 47 E CB 0.250 29.954 29.700 0.005 0.000 0.762 47 E HN 0.436 nan 8.360 nan 0.000 0.460 48 K N 1.688 122.089 120.400 0.001 0.000 2.265 48 K HA 0.233 4.553 4.320 0.000 0.000 0.242 48 K C -1.138 175.449 176.600 -0.023 0.000 1.137 48 K CA -0.152 56.130 56.287 -0.008 0.000 1.082 48 K CB 0.953 33.450 32.500 -0.005 0.000 1.731 48 K HN -0.132 nan 8.250 nan 0.000 0.392 49 V N 2.312 122.211 119.914 -0.025 0.000 2.448 49 V HA 0.252 4.372 4.120 0.000 0.000 0.295 49 V C 0.016 176.034 176.094 -0.126 0.000 1.025 49 V CA -0.827 61.443 62.300 -0.049 0.000 0.859 49 V CB 1.780 33.627 31.823 0.041 0.000 0.988 49 V HN 0.515 nan 8.190 nan 0.000 0.431 50 E N 2.724 122.683 120.200 -0.402 0.000 2.232 50 E HA 0.688 5.038 4.350 0.000 0.000 0.264 50 E C -1.230 174.917 176.600 -0.755 0.000 0.973 50 E CA -0.753 55.292 56.400 -0.593 0.000 0.849 50 E CB 2.231 31.494 29.700 -0.729 0.000 1.198 50 E HN 0.966 nan 8.360 nan 0.000 0.407 51 H N -2.509 116.212 119.070 -0.581 0.000 2.946 51 H HA 0.436 4.992 4.556 -0.000 0.000 0.365 51 H C -0.629 174.601 175.328 -0.162 0.000 1.197 51 H CA -1.089 54.620 56.048 -0.565 0.000 1.131 51 H CB 0.872 29.921 29.762 -1.189 0.000 1.849 51 H HN 0.415 nan 8.280 nan 0.000 0.555 52 S N 0.512 116.283 115.700 0.118 0.000 2.596 52 S HA 0.080 4.550 4.470 0.000 0.000 0.260 52 S C -0.259 174.414 174.600 0.122 0.000 1.336 52 S CA -0.717 57.564 58.200 0.134 0.000 0.993 52 S CB 0.385 63.709 63.200 0.205 0.000 0.923 52 S HN 0.672 nan 8.310 nan 0.000 0.567 53 D N 0.761 121.202 120.400 0.068 0.000 2.345 53 D HA 0.185 4.825 4.640 0.000 0.000 0.247 53 D C 0.107 176.437 176.300 0.050 0.000 1.108 53 D CA -0.356 53.681 54.000 0.062 0.000 0.894 53 D CB 0.592 41.407 40.800 0.024 0.000 1.203 53 D HN 0.489 nan 8.370 nan 0.000 0.430 54 L N 1.957 123.214 121.223 0.058 0.000 2.559 54 L HA 0.056 4.396 4.340 0.000 0.000 0.274 54 L C 0.210 177.073 176.870 -0.011 0.000 1.205 54 L CA 1.053 55.908 54.840 0.025 0.000 0.907 54 L CB 0.268 42.341 42.059 0.023 0.000 1.153 54 L HN 0.272 nan 8.230 nan 0.000 0.490 55 S N 3.674 119.268 115.700 -0.176 0.000 2.720 55 S HA 0.894 5.364 4.470 0.000 0.000 0.287 55 S C -1.097 173.301 174.600 -0.337 0.000 1.168 55 S CA -0.452 57.534 58.200 -0.356 0.000 0.832 55 S CB 0.933 63.818 63.200 -0.525 0.000 1.166 55 S HN 0.537 nan 8.310 nan 0.000 0.493 56 F N -0.876 118.925 119.950 -0.250 0.000 2.685 56 F HA 0.830 5.357 4.527 -0.000 0.000 0.315 56 F C -0.232 175.610 175.800 0.071 0.000 1.126 56 F CA -0.961 56.939 58.000 -0.166 0.000 0.950 56 F CB 0.794 39.583 39.000 -0.352 0.000 1.360 56 F HN 0.398 nan 8.300 nan 0.000 0.469 57 S N 0.145 116.040 115.700 0.325 0.000 2.719 57 S HA 0.268 4.738 4.470 0.000 0.000 0.285 57 S C 1.065 175.663 174.600 -0.003 0.000 1.137 57 S CA -0.440 57.856 58.200 0.161 0.000 1.012 57 S CB 1.399 64.667 63.200 0.114 0.000 1.134 57 S HN 0.860 nan 8.310 nan 0.000 0.544 58 K N 1.076 121.412 120.400 -0.106 0.000 2.103 58 K HA -0.190 4.130 4.320 0.000 0.000 0.207 58 K C 0.769 177.119 176.600 -0.416 0.000 1.048 58 K CA 2.076 58.211 56.287 -0.254 0.000 0.930 58 K CB -0.363 32.036 32.500 -0.168 0.000 0.716 58 K HN 0.654 nan 8.250 nan 0.000 0.444 59 D N -1.548 118.710 120.400 -0.236 0.000 2.324 59 D HA -0.115 4.525 4.640 0.000 0.000 0.235 59 D C -0.245 176.004 176.300 -0.085 0.000 1.095 59 D CA 0.156 54.050 54.000 -0.177 0.000 0.871 59 D CB -0.599 40.179 40.800 -0.038 0.000 0.906 59 D HN 0.579 nan 8.370 nan 0.000 0.522 60 W N -0.123 121.135 121.300 -0.070 0.000 1.828 60 W HA -0.292 4.368 4.660 -0.000 0.000 0.253 60 W C 0.421 176.703 176.519 -0.396 0.000 1.019 60 W CA 0.483 57.645 57.345 -0.304 0.000 0.447 60 W CB -2.501 26.721 29.460 -0.397 0.000 2.033 60 W HN 0.213 nan 8.180 nan 0.000 1.268 61 S N 0.847 116.528 115.700 -0.032 0.000 2.564 61 S HA 0.549 5.019 4.470 0.000 0.000 0.278 61 S C -0.126 174.334 174.600 -0.234 0.000 1.333 61 S CA -0.537 57.608 58.200 -0.090 0.000 1.048 61 S CB 0.778 63.992 63.200 0.024 0.000 0.900 61 S HN 0.069 nan 8.310 nan 0.000 0.505 62 F N 1.927 121.652 119.950 -0.375 0.000 2.370 62 F HA 0.560 5.087 4.527 0.000 0.000 0.324 62 F C 0.278 175.733 175.800 -0.576 0.000 1.116 62 F CA -0.552 57.111 58.000 -0.562 0.000 1.123 62 F CB 0.815 39.191 39.000 -1.040 0.000 1.238 62 F HN 0.764 nan 8.300 nan 0.000 0.536 63 Y N -0.516 119.778 120.300 -0.010 0.000 2.562 63 Y HA 0.842 5.392 4.550 -0.000 0.000 0.345 63 Y C -2.029 174.026 175.900 0.258 0.000 1.045 63 Y CA -1.853 56.303 58.100 0.094 0.000 1.028 63 Y CB 1.184 39.671 38.460 0.044 0.000 1.297 63 Y HN 0.452 nan 8.280 nan 0.000 0.463 64 L N 3.491 124.995 121.223 0.469 0.000 2.466 64 L HA 0.530 4.870 4.340 0.000 0.000 0.258 64 L C -1.722 175.456 176.870 0.514 0.000 0.973 64 L CA -1.060 54.031 54.840 0.419 0.000 0.826 64 L CB 2.600 44.895 42.059 0.394 0.000 1.372 64 L HN 0.735 nan 8.230 nan 0.000 0.409 65 L N 2.112 123.619 121.223 0.474 0.000 2.305 65 L HA 0.552 4.892 4.340 0.000 0.000 0.284 65 L C -1.382 175.699 176.870 0.353 0.000 1.013 65 L CA 0.019 55.167 54.840 0.514 0.000 0.819 65 L CB 0.972 43.295 42.059 0.440 0.000 1.227 65 L HN 0.267 nan 8.230 nan 0.000 0.417 66 Y N 5.391 125.861 120.300 0.285 0.000 2.361 66 Y HA 0.626 5.176 4.550 0.000 0.000 0.332 66 Y C -0.612 175.396 175.900 0.179 0.000 1.101 66 Y CA -0.087 58.110 58.100 0.161 0.000 1.137 66 Y CB 1.452 39.947 38.460 0.058 0.000 1.207 66 Y HN 0.596 nan 8.280 nan 0.000 0.463 67 Y N -0.920 119.466 120.300 0.143 0.000 2.581 67 Y HA 0.747 5.297 4.550 0.000 0.000 0.337 67 Y C -1.025 174.944 175.900 0.116 0.000 1.108 67 Y CA -1.194 56.960 58.100 0.090 0.000 1.033 67 Y CB 1.780 40.295 38.460 0.093 0.000 1.318 67 Y HN 0.514 nan 8.280 nan 0.000 0.459 68 T N 1.160 115.858 114.554 0.241 0.000 2.923 68 T HA 0.318 4.668 4.350 0.000 0.000 0.311 68 T C -1.512 173.139 174.700 -0.083 0.000 1.183 68 T CA -0.759 61.390 62.100 0.083 0.000 1.020 68 T CB 1.421 70.267 68.868 -0.037 0.000 1.165 68 T HN 0.789 nan 8.240 nan 0.000 0.482 69 E N 2.490 122.505 120.200 -0.309 0.000 2.384 69 E HA 0.464 4.814 4.350 0.000 0.000 0.266 69 E C -0.694 175.818 176.600 -0.146 0.000 1.012 69 E CA -0.068 55.969 56.400 -0.604 0.000 0.901 69 E CB 0.462 29.860 29.700 -0.504 0.000 0.967 69 E HN 0.436 nan 8.360 nan 0.000 0.435 70 F N -1.203 118.508 119.950 -0.398 0.000 2.668 70 F HA 0.443 4.970 4.527 -0.000 0.000 0.309 70 F C -1.203 174.465 175.800 -0.219 0.000 1.117 70 F CA -1.263 56.569 58.000 -0.281 0.000 0.951 70 F CB 1.267 40.020 39.000 -0.412 0.000 1.323 70 F HN 0.051 nan 8.300 nan 0.000 0.451 71 T N 4.483 118.814 114.554 -0.372 0.000 2.842 71 T HA 0.458 4.808 4.350 0.000 0.000 0.308 71 T C -2.790 171.662 174.700 -0.412 0.000 1.041 71 T CA -1.158 60.675 62.100 -0.444 0.000 0.964 71 T CB 1.068 69.827 68.868 -0.181 0.000 0.972 71 T HN 0.424 nan 8.240 nan 0.000 0.460 72 P HA 0.216 nan 4.420 nan 0.000 0.268 72 P C -0.074 177.246 177.300 0.033 0.000 1.205 72 P CA -0.147 62.856 63.100 -0.161 0.000 0.771 72 P CB 0.550 32.224 31.700 -0.043 0.000 0.858 73 T N -2.389 112.270 114.554 0.174 0.000 2.888 73 T HA 0.254 4.604 4.350 0.000 0.000 0.288 73 T C 1.022 175.812 174.700 0.150 0.000 1.063 73 T CA -0.718 61.456 62.100 0.123 0.000 1.010 73 T CB 1.727 70.660 68.868 0.108 0.000 1.214 73 T HN 0.409 nan 8.240 nan 0.000 0.533 74 E N 0.253 120.511 120.200 0.097 0.000 2.110 74 E HA -0.137 4.213 4.350 0.000 0.000 0.193 74 E C 1.398 178.053 176.600 0.093 0.000 0.988 74 E CA 1.165 57.616 56.400 0.084 0.000 0.804 74 E CB 0.031 29.762 29.700 0.051 0.000 0.745 74 E HN 0.613 nan 8.360 nan 0.000 0.458 75 K N 0.090 120.544 120.400 0.089 0.000 2.360 75 K HA 0.085 4.405 4.320 0.000 0.000 0.196 75 K C -0.310 176.339 176.600 0.082 0.000 1.049 75 K CA -0.191 56.140 56.287 0.073 0.000 1.049 75 K CB 0.668 33.195 32.500 0.044 0.000 0.881 75 K HN -0.004 nan 8.250 nan 0.000 0.542 76 D N 2.762 123.236 120.400 0.123 0.000 2.390 76 D HA 0.039 4.679 4.640 0.000 0.000 0.249 76 D C -0.326 176.041 176.300 0.112 0.000 1.144 76 D CA 0.511 54.551 54.000 0.067 0.000 0.880 76 D CB 0.913 41.780 40.800 0.112 0.000 1.182 76 D HN 0.090 nan 8.370 nan 0.000 0.451 77 E N 1.556 121.724 120.200 -0.053 0.000 2.179 77 E HA 0.373 4.723 4.350 0.000 0.000 0.275 77 E C -0.778 175.734 176.600 -0.147 0.000 0.945 77 E CA -0.644 55.785 56.400 0.048 0.000 0.792 77 E CB 1.376 31.099 29.700 0.038 0.000 1.125 77 E HN 0.341 nan 8.360 nan 0.000 0.397 78 Y N 0.364 120.821 120.300 0.262 0.000 2.570 78 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 78 Y C -0.001 175.990 175.900 0.150 0.000 1.014 78 Y CA -0.775 57.413 58.100 0.147 0.000 1.063 78 Y CB 2.301 40.767 38.460 0.011 0.000 1.272 78 Y HN 0.611 nan 8.280 nan 0.000 0.477 79 A N 0.256 123.204 122.820 0.214 0.000 2.610 79 A HA 0.654 4.974 4.320 0.000 0.000 0.291 79 A C -1.943 175.681 177.584 0.068 0.000 1.086 79 A CA -0.744 51.377 52.037 0.141 0.000 0.677 79 A CB 1.080 20.135 19.000 0.092 0.000 1.278 79 A HN 0.841 nan 8.150 nan 0.000 0.414 80 c N 0.857 119.485 118.600 0.047 0.000 2.379 80 c HA 0.865 5.435 4.570 0.000 0.000 0.323 80 c C -0.071 174.005 174.090 -0.023 0.000 1.262 80 c CA -0.443 55.882 56.329 -0.006 0.000 1.581 80 c CB 0.578 43.090 42.510 0.003 0.000 2.221 80 c HN 0.917 nan 8.230 nan 0.000 0.497 81 R N 4.698 125.160 120.500 -0.064 0.000 2.480 81 R HA 0.787 5.127 4.340 0.000 0.000 0.306 81 R C -1.846 174.383 176.300 -0.118 0.000 0.958 81 R CA -0.341 55.718 56.100 -0.069 0.000 0.861 81 R CB 1.511 31.777 30.300 -0.057 0.000 1.171 81 R HN 0.641 nan 8.270 nan 0.000 0.445 82 V N 4.012 123.860 119.914 -0.110 0.000 2.604 82 V HA 0.416 4.536 4.120 0.000 0.000 0.305 82 V C -0.600 175.430 176.094 -0.106 0.000 1.043 82 V CA -0.899 61.309 62.300 -0.153 0.000 0.888 82 V CB 2.042 33.763 31.823 -0.171 0.000 0.995 82 V HN 0.845 nan 8.190 nan 0.000 0.429 83 N N 1.815 120.449 118.700 -0.109 0.000 2.272 83 N HA 0.655 5.395 4.740 0.000 0.000 0.305 83 N C -1.310 174.192 175.510 -0.012 0.000 1.103 83 N CA -0.601 52.416 53.050 -0.056 0.000 0.791 83 N CB 1.455 39.908 38.487 -0.057 0.000 1.356 83 N HN 0.883 nan 8.380 nan 0.000 0.486 84 H N 0.645 119.652 119.070 -0.105 0.000 3.003 84 H HA 0.106 4.662 4.556 0.000 0.000 0.327 84 H C 0.358 175.663 175.328 -0.038 0.000 1.353 84 H CA -0.545 55.448 56.048 -0.092 0.000 1.142 84 H CB 0.985 30.675 29.762 -0.121 0.000 1.864 84 H HN 0.327 nan 8.280 nan 0.000 0.529 85 V N 0.622 120.218 119.914 -0.530 0.000 2.568 85 V HA -0.190 3.930 4.120 0.000 0.000 0.253 85 V C 2.179 178.250 176.094 -0.038 0.000 1.072 85 V CA 2.281 64.444 62.300 -0.229 0.000 1.084 85 V CB -1.668 30.028 31.823 -0.212 0.000 0.676 85 V HN 0.814 nan 8.190 nan 0.000 0.469 86 T N -1.618 113.014 114.554 0.131 0.000 3.085 86 T HA 0.178 4.528 4.350 0.000 0.000 0.263 86 T C 0.576 175.345 174.700 0.114 0.000 1.127 86 T CA 0.385 62.593 62.100 0.181 0.000 1.103 86 T CB -0.579 68.467 68.868 0.296 0.000 0.921 86 T HN 0.437 nan 8.240 nan 0.000 0.510 87 L N 2.546 123.827 121.223 0.096 0.000 2.272 87 L HA 0.402 4.742 4.340 0.000 0.000 0.289 87 L C 1.533 178.417 176.870 0.023 0.000 1.032 87 L CA -0.685 54.186 54.840 0.051 0.000 0.810 87 L CB 1.654 43.738 42.059 0.042 0.000 1.205 87 L HN 0.175 nan 8.230 nan 0.000 0.422 88 S N 1.427 117.137 115.700 0.018 0.000 2.428 88 S HA 0.034 4.504 4.470 0.000 0.000 0.230 88 S C 0.689 175.289 174.600 0.001 0.000 1.014 88 S CA 0.283 58.487 58.200 0.007 0.000 0.957 88 S CB 0.102 63.307 63.200 0.008 0.000 0.784 88 S HN 0.643 nan 8.310 nan 0.000 0.499 89 Q N 0.957 120.758 119.800 0.002 0.000 2.423 89 Q HA 0.541 4.881 4.340 0.000 0.000 0.278 89 Q C -3.175 172.821 176.000 -0.007 0.000 1.097 89 Q CA -2.390 53.410 55.803 -0.004 0.000 0.809 89 Q CB 1.401 30.139 28.738 -0.001 0.000 1.391 89 Q HN 0.081 nan 8.270 nan 0.000 0.428 90 P HA 0.065 nan 4.420 nan 0.000 0.268 90 P C -0.599 176.691 177.300 -0.017 0.000 1.204 90 P CA -0.090 62.997 63.100 -0.022 0.000 0.768 90 P CB 0.472 32.156 31.700 -0.028 0.000 0.842 91 K N 3.885 124.272 120.400 -0.022 0.000 2.234 91 K HA 0.440 4.760 4.320 0.000 0.000 0.277 91 K C -0.942 175.649 176.600 -0.014 0.000 1.038 91 K CA -0.201 56.078 56.287 -0.013 0.000 0.888 91 K CB -0.076 32.415 32.500 -0.014 0.000 1.091 91 K HN 0.341 nan 8.250 nan 0.000 0.467 92 I N 4.768 125.338 120.570 -0.000 0.000 2.378 92 I HA 0.328 4.498 4.170 0.000 0.000 0.291 92 I C -0.874 175.259 176.117 0.028 0.000 0.992 92 I CA -1.253 60.052 61.300 0.008 0.000 1.154 92 I CB 1.974 39.979 38.000 0.009 0.000 1.315 92 I HN 0.230 nan 8.210 nan 0.000 0.448 93 V N 6.567 126.507 119.914 0.043 0.000 2.378 93 V HA 0.319 4.439 4.120 0.000 0.000 0.288 93 V C 0.030 176.189 176.094 0.107 0.000 1.016 93 V CA -0.996 61.347 62.300 0.072 0.000 0.840 93 V CB 1.448 33.321 31.823 0.082 0.000 0.994 93 V HN 0.633 nan 8.190 nan 0.000 0.431 94 K N 3.073 123.541 120.400 0.113 0.000 2.270 94 K HA 0.177 4.497 4.320 0.000 0.000 0.276 94 K C -0.500 176.243 176.600 0.238 0.000 1.023 94 K CA -0.461 55.920 56.287 0.157 0.000 0.955 94 K CB 1.143 33.709 32.500 0.110 0.000 0.975 94 K HN 0.673 nan 8.250 nan 0.000 0.471 95 W N 4.174 125.532 121.300 0.097 0.000 2.368 95 W HA 0.016 4.676 4.660 -0.000 0.000 0.316 95 W C -0.429 176.160 176.519 0.117 0.000 1.375 95 W CA -0.058 57.354 57.345 0.111 0.000 1.261 95 W CB 0.286 29.821 29.460 0.124 0.000 1.298 95 W HN 0.435 nan 8.180 nan 0.000 0.539 96 D N 5.913 126.140 120.400 -0.289 0.000 2.425 96 D HA 0.140 4.780 4.640 0.000 0.000 0.240 96 D C 1.367 177.243 176.300 -0.705 0.000 1.080 96 D CA -0.565 53.183 54.000 -0.420 0.000 0.836 96 D CB 1.148 41.860 40.800 -0.147 0.000 1.125 96 D HN 0.669 nan 8.370 nan 0.000 0.525 97 R N 2.219 122.137 120.500 -0.969 0.000 2.341 97 R HA -0.067 4.273 4.340 0.000 0.000 0.213 97 R C -0.477 175.708 176.300 -0.192 0.000 1.082 97 R CA 0.908 56.577 56.100 -0.720 0.000 1.017 97 R CB -0.046 29.885 30.300 -0.615 0.000 0.860 97 R HN 0.117 nan 8.270 nan 0.000 0.473 98 D N 0.272 120.574 120.400 -0.165 0.000 2.395 98 D HA 0.245 4.885 4.640 0.000 0.000 0.226 98 D C -0.049 176.241 176.300 -0.017 0.000 1.146 98 D CA 0.388 54.355 54.000 -0.056 0.000 0.830 98 D CB 0.335 41.101 40.800 -0.057 0.000 0.958 98 D HN 0.227 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.606 119.600 0.010 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.330 55.300 0.050 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411