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 2x4p_1_B 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 0.000 176.314 176.300 0.023 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.614 32.600 0.022 0.000 1.302 1 I N 3.157 123.734 120.570 0.011 0.000 2.618 1 I HA 0.057 4.241 4.170 0.022 0.000 0.284 1 I C -0.304 175.875 176.117 0.103 0.000 1.146 1 I CA 0.551 61.857 61.300 0.009 0.000 1.425 1 I CB 0.534 38.468 38.000 -0.110 0.000 1.383 1 I HN 0.527 nan 8.210 nan 0.000 0.562 2 Q N 7.060 126.927 119.800 0.113 0.000 2.263 2 Q HA 0.506 4.860 4.340 0.022 0.000 0.266 2 Q C -1.201 174.917 176.000 0.198 0.000 1.002 2 Q CA -0.819 55.099 55.803 0.192 0.000 0.790 2 Q CB 2.814 31.635 28.738 0.138 0.000 1.272 2 Q HN 0.584 nan 8.270 nan 0.000 0.435 3 R N 0.789 121.461 120.500 0.287 0.000 2.711 3 R HA 0.592 4.945 4.340 0.022 0.000 0.284 3 R C -0.686 175.766 176.300 0.253 0.000 0.968 3 R CA -0.751 55.484 56.100 0.224 0.000 0.924 3 R CB 1.985 32.392 30.300 0.178 0.000 1.162 3 R HN 0.386 nan 8.270 nan 0.000 0.465 4 T N 3.881 118.536 114.554 0.168 0.000 2.799 4 T HA 0.275 4.638 4.350 0.022 0.000 0.286 4 T C -2.337 172.406 174.700 0.071 0.000 0.973 4 T CA -1.602 60.575 62.100 0.128 0.000 1.035 4 T CB 1.264 70.196 68.868 0.106 0.000 0.932 4 T HN 0.278 nan 8.240 nan 0.000 0.469 5 P HA 0.245 nan 4.420 nan 0.000 0.268 5 P C -0.408 176.895 177.300 0.006 0.000 1.205 5 P CA -0.431 62.660 63.100 -0.015 0.000 0.771 5 P CB 0.525 32.084 31.700 -0.235 0.000 0.858 6 K N 2.512 122.928 120.400 0.027 0.000 2.143 6 K HA 0.512 4.845 4.320 0.022 0.000 0.272 6 K C -0.161 176.435 176.600 -0.005 0.000 1.001 6 K CA -0.403 55.894 56.287 0.016 0.000 0.915 6 K CB 0.644 33.160 32.500 0.026 0.000 1.047 6 K HN 0.413 nan 8.250 nan 0.000 0.458 7 I N 2.700 123.286 120.570 0.027 0.000 2.436 7 I HA 0.198 4.382 4.170 0.022 0.000 0.289 7 I C -0.611 175.582 176.117 0.126 0.000 1.010 7 I CA -0.594 60.736 61.300 0.051 0.000 1.098 7 I CB 1.788 39.804 38.000 0.027 0.000 1.266 7 I HN 0.389 nan 8.210 nan 0.000 0.434 8 Q N 5.680 125.612 119.800 0.219 0.000 2.321 8 Q HA 0.607 4.960 4.340 0.022 0.000 0.270 8 Q C -1.398 174.861 176.000 0.431 0.000 1.032 8 Q CA -0.822 55.185 55.803 0.340 0.000 0.784 8 Q CB 3.455 32.431 28.738 0.396 0.000 1.264 8 Q HN 0.418 nan 8.270 nan 0.000 0.448 9 V N 3.440 123.591 119.914 0.394 0.000 2.409 9 V HA 0.621 4.754 4.120 0.022 0.000 0.291 9 V C -0.910 175.486 176.094 0.504 0.000 1.020 9 V CA -0.786 61.695 62.300 0.301 0.000 0.848 9 V CB 0.068 32.033 31.823 0.236 0.000 0.990 9 V HN 0.755 nan 8.190 nan 0.000 0.430 10 Y N 1.598 122.013 120.300 0.191 0.000 2.689 10 Y HA 0.816 5.379 4.550 0.021 0.000 0.333 10 Y C -0.144 175.789 175.900 0.055 0.000 1.208 10 Y CA -1.192 57.075 58.100 0.278 0.000 1.055 10 Y CB 1.207 39.788 38.460 0.201 0.000 1.304 10 Y HN 0.517 nan 8.280 nan 0.000 0.455 11 S N 0.741 116.631 115.700 0.317 0.000 2.578 11 S HA 0.413 4.897 4.470 0.022 0.000 0.283 11 S C 0.747 175.452 174.600 0.176 0.000 1.195 11 S CA -0.666 57.613 58.200 0.130 0.000 1.050 11 S CB 2.206 65.611 63.200 0.342 0.000 1.012 11 S HN 0.981 nan 8.310 nan 0.000 0.511 12 R N 1.015 121.551 120.500 0.059 0.000 2.070 12 R HA -0.082 4.271 4.340 0.022 0.000 0.233 12 R C 0.285 176.472 176.300 -0.188 0.000 1.137 12 R CA 1.291 57.331 56.100 -0.100 0.000 0.945 12 R CB -0.267 29.873 30.300 -0.267 0.000 0.845 12 R HN 0.805 nan 8.270 nan 0.000 0.430 13 H N -0.264 118.900 119.070 0.157 0.000 2.559 13 H HA 0.320 4.889 4.556 0.023 0.000 0.343 13 H C -2.238 173.183 175.328 0.155 0.000 1.209 13 H CA -2.667 53.457 56.048 0.127 0.000 1.287 13 H CB 0.665 30.486 29.762 0.099 0.000 1.650 13 H HN 0.093 nan 8.280 nan 0.000 0.567 14 P HA 0.024 nan 4.420 nan 0.000 0.264 14 P C -0.614 176.816 177.300 0.217 0.000 1.193 14 P CA -0.038 63.188 63.100 0.210 0.000 0.763 14 P CB 0.239 32.025 31.700 0.144 0.000 0.810 15 A N 4.155 127.136 122.820 0.269 0.000 2.476 15 A HA 0.119 4.453 4.320 0.022 0.000 0.275 15 A C 0.199 177.871 177.584 0.146 0.000 1.133 15 A CA 0.001 52.200 52.037 0.269 0.000 0.797 15 A CB -0.448 18.869 19.000 0.527 0.000 1.081 15 A HN 0.523 nan 8.150 nan 0.000 0.510 16 E N 3.308 123.551 120.200 0.072 0.000 2.165 16 E HA 0.181 4.544 4.350 0.022 0.000 0.266 16 E C -0.948 175.650 176.600 -0.003 0.000 0.889 16 E CA -1.125 55.294 56.400 0.032 0.000 0.756 16 E CB 1.045 30.754 29.700 0.015 0.000 1.131 16 E HN 0.616 nan 8.360 nan 0.000 0.411 17 N N 1.508 120.215 118.700 0.010 0.000 2.359 17 N HA -0.005 4.748 4.740 0.022 0.000 0.261 17 N C 1.141 176.635 175.510 -0.027 0.000 1.267 17 N CA 1.501 54.549 53.050 -0.002 0.000 0.864 17 N CB 0.854 39.352 38.487 0.019 0.000 1.063 17 N HN 0.943 nan 8.380 nan 0.000 0.474 18 G N 1.367 110.136 108.800 -0.051 0.000 2.199 18 G HA2 -0.293 3.681 3.960 0.022 0.000 0.254 18 G HA3 -0.293 3.681 3.960 0.022 0.000 0.254 18 G C 0.011 174.867 174.900 -0.072 0.000 0.982 18 G CA 0.266 45.335 45.100 -0.053 0.000 0.632 18 G HN 0.565 nan 8.290 nan 0.000 0.529 19 K N 1.045 121.391 120.400 -0.089 0.000 2.095 19 K HA 0.587 4.921 4.320 0.022 0.000 0.252 19 K C 0.696 177.210 176.600 -0.142 0.000 0.977 19 K CA 0.058 56.289 56.287 -0.095 0.000 0.900 19 K CB 1.396 33.852 32.500 -0.074 0.000 1.060 19 K HN 0.411 nan 8.250 nan 0.000 0.449 20 S N 1.356 116.985 115.700 -0.118 0.000 2.576 20 S HA 0.249 4.732 4.470 0.022 0.000 0.276 20 S C -0.025 174.526 174.600 -0.082 0.000 1.339 20 S CA -0.576 57.547 58.200 -0.128 0.000 1.039 20 S CB 0.667 63.817 63.200 -0.084 0.000 0.902 20 S HN 0.682 nan 8.310 nan 0.000 0.516 21 N N -0.211 118.440 118.700 -0.082 0.000 3.308 21 N HA 0.519 5.272 4.740 0.022 0.000 0.276 21 N C -2.222 173.378 175.510 0.150 0.000 1.533 21 N CA -0.714 52.424 53.050 0.147 0.000 0.878 21 N CB 1.127 39.624 38.487 0.017 0.000 1.566 21 N HN 0.620 nan 8.380 nan 0.000 0.546 22 F N 0.862 120.966 119.950 0.256 0.000 2.547 22 F HA 0.484 5.025 4.527 0.023 0.000 0.316 22 F C -0.245 175.484 175.800 -0.117 0.000 1.121 22 F CA -0.758 57.317 58.000 0.126 0.000 0.911 22 F CB 1.645 40.655 39.000 0.015 0.000 1.179 22 F HN 0.223 nan 8.300 nan 0.000 0.443 23 L N 5.321 126.320 121.223 -0.373 0.000 2.260 23 L HA 0.474 4.828 4.340 0.022 0.000 0.289 23 L C -0.795 175.821 176.870 -0.424 0.000 1.057 23 L CA -0.179 54.142 54.840 -0.865 0.000 0.811 23 L CB 0.027 41.174 42.059 -1.520 0.000 1.184 23 L HN 0.424 nan 8.230 nan 0.000 0.429 24 N N 3.832 122.220 118.700 -0.520 0.000 2.430 24 N HA 0.372 5.126 4.740 0.022 0.000 0.292 24 N C -1.235 174.049 175.510 -0.377 0.000 1.051 24 N CA -0.303 52.459 53.050 -0.479 0.000 0.917 24 N CB 1.718 39.593 38.487 -1.020 0.000 1.164 24 N HN 0.607 nan 8.380 nan 0.000 0.484 25 c N 3.945 122.511 118.600 -0.058 0.000 2.356 25 c HA 0.400 4.984 4.570 0.022 0.000 0.324 25 c C -1.124 173.142 174.090 0.293 0.000 1.167 25 c CA -0.779 55.602 56.329 0.087 0.000 1.420 25 c CB -1.363 41.174 42.510 0.045 0.000 2.036 25 c HN 0.687 nan 8.230 nan 0.000 0.435 26 Y N 7.213 127.648 120.300 0.226 0.000 2.491 26 Y HA 0.543 5.105 4.550 0.021 0.000 0.334 26 Y C -0.046 176.005 175.900 0.250 0.000 0.969 26 Y CA -0.742 57.533 58.100 0.291 0.000 1.241 26 Y CB 0.981 39.664 38.460 0.372 0.000 1.105 26 Y HN 0.683 nan 8.280 nan 0.000 0.503 27 V N 3.826 123.732 119.914 -0.013 0.000 2.509 27 V HA 0.929 5.062 4.120 0.022 0.000 0.284 27 V C -0.374 175.647 176.094 -0.122 0.000 1.047 27 V CA 0.150 62.382 62.300 -0.113 0.000 0.952 27 V CB 0.856 32.590 31.823 -0.149 0.000 0.988 27 V HN 0.856 nan 8.190 nan 0.000 0.469 28 S N 1.924 117.593 115.700 -0.052 0.000 2.671 28 S HA 0.819 5.302 4.470 0.022 0.000 0.277 28 S C 0.661 175.408 174.600 0.244 0.000 1.165 28 S CA -0.138 58.124 58.200 0.104 0.000 0.822 28 S CB 1.054 64.099 63.200 -0.258 0.000 1.150 28 S HN 2.609 nan 8.310 nan 0.000 0.479 29 G N 0.421 109.323 108.800 0.170 0.000 2.225 29 G HA2 -0.201 3.772 3.960 0.022 0.000 0.267 29 G HA3 -0.201 3.772 3.960 0.022 0.000 0.267 29 G C -0.233 174.760 174.900 0.154 0.000 1.024 29 G CA 0.792 45.959 45.100 0.112 0.000 0.784 29 G HN 1.565 nan 8.290 nan 0.000 0.507 30 F N -1.281 118.713 119.950 0.073 0.000 2.450 30 F HA 0.917 5.458 4.527 0.024 0.000 0.328 30 F C 0.129 176.093 175.800 0.275 0.000 1.068 30 F CA -2.120 55.908 58.000 0.047 0.000 1.007 30 F CB 1.440 40.294 39.000 -0.244 0.000 1.251 30 F HN 0.226 nan 8.300 nan 0.000 0.492 31 H N 0.475 119.762 119.070 0.361 0.000 3.156 31 H HA 0.267 4.835 4.556 0.021 0.000 0.319 31 H C -3.106 172.484 175.328 0.438 0.000 1.067 31 H CA -1.332 54.935 56.048 0.366 0.000 1.417 31 H CB 2.627 32.457 29.762 0.113 0.000 2.050 31 H HN 0.401 nan 8.280 nan 0.000 0.473 32 P HA 0.034 nan 4.420 nan 0.000 0.282 32 P C 0.760 178.236 177.300 0.294 0.000 1.286 32 P CA 0.105 63.287 63.100 0.137 0.000 0.777 32 P CB 0.651 32.412 31.700 0.102 0.000 1.184 33 S N -2.727 112.935 115.700 -0.063 0.000 2.496 33 S HA -0.020 4.464 4.470 0.022 0.000 0.224 33 S C 0.063 174.762 174.600 0.165 0.000 0.996 33 S CA 0.236 58.329 58.200 -0.179 0.000 0.927 33 S CB -1.130 61.439 63.200 -1.052 0.000 0.774 33 S HN 0.354 nan 8.310 nan 0.000 0.524 34 D N 1.673 122.138 120.400 0.107 0.000 2.412 34 D HA 0.492 5.145 4.640 0.022 0.000 0.257 34 D C -0.532 175.858 176.300 0.150 0.000 1.217 34 D CA 0.519 54.562 54.000 0.072 0.000 0.897 34 D CB 0.439 41.244 40.800 0.008 0.000 1.132 34 D HN 0.364 nan 8.370 nan 0.000 0.493 35 I N 1.171 121.775 120.570 0.057 0.000 2.722 35 I HA 0.184 4.367 4.170 0.022 0.000 0.292 35 I C -1.354 174.707 176.117 -0.094 0.000 1.267 35 I CA -0.822 60.467 61.300 -0.017 0.000 1.036 35 I CB 1.859 39.690 38.000 -0.281 0.000 1.281 35 I HN 0.113 nan 8.210 nan 0.000 0.423 36 E N 5.751 125.879 120.200 -0.119 0.000 2.092 36 E HA 0.506 4.870 4.350 0.022 0.000 0.271 36 E C -1.345 175.097 176.600 -0.263 0.000 0.919 36 E CA -0.313 55.993 56.400 -0.157 0.000 0.760 36 E CB 2.030 31.668 29.700 -0.103 0.000 1.106 36 E HN 0.254 nan 8.360 nan 0.000 0.408 37 V N 3.802 123.454 119.914 -0.437 0.000 2.487 37 V HA 0.392 4.526 4.120 0.022 0.000 0.298 37 V C -0.647 175.125 176.094 -0.536 0.000 1.028 37 V CA -0.887 61.034 62.300 -0.632 0.000 0.860 37 V CB 1.834 32.902 31.823 -1.259 0.000 0.991 37 V HN 0.593 nan 8.190 nan 0.000 0.427 38 D N 3.773 123.980 120.400 -0.321 0.000 2.481 38 D HA 0.605 5.258 4.640 0.022 0.000 0.244 38 D C -0.588 175.621 176.300 -0.150 0.000 1.057 38 D CA -0.298 53.583 54.000 -0.198 0.000 0.848 38 D CB 2.637 43.364 40.800 -0.122 0.000 1.388 38 D HN 0.296 nan 8.370 nan 0.000 0.475 39 L N 1.707 122.871 121.223 -0.098 0.000 2.322 39 L HA 0.527 4.880 4.340 0.022 0.000 0.279 39 L C -0.429 176.424 176.870 -0.027 0.000 1.036 39 L CA -0.746 54.058 54.840 -0.061 0.000 0.807 39 L CB 1.023 43.044 42.059 -0.063 0.000 1.226 39 L HN 0.127 nan 8.230 nan 0.000 0.433 40 L N 3.594 124.817 121.223 -0.000 0.000 2.385 40 L HA 0.492 4.845 4.340 0.022 0.000 0.273 40 L C -0.407 176.455 176.870 -0.014 0.000 0.990 40 L CA -0.555 54.282 54.840 -0.005 0.000 0.821 40 L CB 2.178 44.228 42.059 -0.015 0.000 1.279 40 L HN 0.485 nan 8.230 nan 0.000 0.412 41 K N 3.403 123.760 120.400 -0.072 0.000 2.404 41 K HA 0.348 4.682 4.320 0.022 0.000 0.257 41 K C -0.467 176.009 176.600 -0.207 0.000 1.026 41 K CA -0.330 55.804 56.287 -0.256 0.000 0.951 41 K CB 0.291 32.684 32.500 -0.177 0.000 1.203 41 K HN 0.701 nan 8.250 nan 0.000 0.446 42 N N 3.297 121.867 118.700 -0.216 0.000 2.746 42 N HA -0.209 4.544 4.740 0.022 0.000 0.250 42 N C 0.480 175.949 175.510 -0.068 0.000 1.055 42 N CA 0.581 53.559 53.050 -0.120 0.000 0.699 42 N CB -0.933 37.489 38.487 -0.108 0.000 0.919 42 N HN 1.045 nan 8.380 nan 0.000 0.548 43 G N -0.588 108.181 108.800 -0.052 0.000 2.284 43 G HA2 -0.410 3.563 3.960 0.022 0.000 0.261 43 G HA3 -0.410 3.563 3.960 0.022 0.000 0.261 43 G C -0.011 174.870 174.900 -0.032 0.000 0.997 43 G CA 0.940 46.021 45.100 -0.032 0.000 0.621 43 G HN 0.732 nan 8.290 nan 0.000 0.534 44 E N 0.398 120.574 120.200 -0.040 0.000 2.250 44 E HA 0.554 4.918 4.350 0.022 0.000 0.269 44 E C 0.253 176.836 176.600 -0.028 0.000 1.018 44 E CA -1.017 55.364 56.400 -0.031 0.000 0.873 44 E CB 0.741 30.423 29.700 -0.030 0.000 1.134 44 E HN 0.355 nan 8.360 nan 0.000 0.403 45 R N 4.045 124.531 120.500 -0.022 0.000 2.297 45 R HA 0.297 4.650 4.340 0.022 0.000 0.308 45 R C -0.262 176.031 176.300 -0.011 0.000 1.029 45 R CA -0.451 55.637 56.100 -0.021 0.000 0.929 45 R CB 0.512 30.797 30.300 -0.024 0.000 1.046 45 R HN 0.511 nan 8.270 nan 0.000 0.461 46 I N 3.415 123.982 120.570 -0.006 0.000 2.581 46 I HA 0.052 4.235 4.170 0.022 0.000 0.288 46 I C 1.192 177.309 176.117 0.000 0.000 1.047 46 I CA -0.052 61.251 61.300 0.005 0.000 1.374 46 I CB 1.484 39.492 38.000 0.013 0.000 1.423 46 I HN 0.738 nan 8.210 nan 0.000 0.549 47 E N 2.981 123.184 120.200 0.005 0.000 2.330 47 E HA -0.028 4.336 4.350 0.022 0.000 0.200 47 E C 0.882 177.485 176.600 0.005 0.000 0.922 47 E CA 0.203 56.605 56.400 0.005 0.000 0.935 47 E CB 0.372 30.075 29.700 0.005 0.000 0.917 47 E HN 0.547 nan 8.360 nan 0.000 0.491 48 K N 1.100 121.502 120.400 0.003 0.000 2.745 48 K HA 0.179 4.512 4.320 0.022 0.000 0.223 48 K C -0.187 176.403 176.600 -0.018 0.000 1.057 48 K CA -0.085 56.201 56.287 -0.001 0.000 1.217 48 K CB 0.226 32.729 32.500 0.005 0.000 0.993 48 K HN -0.209 nan 8.250 nan 0.000 0.478 49 V N 1.940 121.842 119.914 -0.019 0.000 2.530 49 V HA 0.122 4.255 4.120 0.022 0.000 0.282 49 V C 0.209 176.248 176.094 -0.090 0.000 1.048 49 V CA -0.298 61.974 62.300 -0.045 0.000 0.997 49 V CB 0.896 32.730 31.823 0.017 0.000 0.987 49 V HN 0.406 nan 8.190 nan 0.000 0.477 50 E N 2.815 122.820 120.200 -0.325 0.000 2.249 50 E HA 0.650 5.014 4.350 0.022 0.000 0.263 50 E C -1.142 175.109 176.600 -0.581 0.000 0.950 50 E CA -0.770 55.362 56.400 -0.448 0.000 0.827 50 E CB 2.316 31.691 29.700 -0.542 0.000 1.220 50 E HN 0.980 nan 8.360 nan 0.000 0.411 51 H N -2.482 116.307 119.070 -0.469 0.000 2.928 51 H HA 0.452 5.021 4.556 0.021 0.000 0.371 51 H C -0.634 174.633 175.328 -0.102 0.000 1.186 51 H CA -1.037 54.740 56.048 -0.451 0.000 1.134 51 H CB 1.100 30.255 29.762 -1.012 0.000 1.824 51 H HN 0.415 nan 8.280 nan 0.000 0.554 52 S N 0.930 116.684 115.700 0.090 0.000 2.600 52 S HA 0.096 4.579 4.470 0.022 0.000 0.265 52 S C -0.251 174.375 174.600 0.044 0.000 1.325 52 S CA -0.780 57.472 58.200 0.087 0.000 1.002 52 S CB 0.449 63.748 63.200 0.166 0.000 0.921 52 S HN 0.684 nan 8.310 nan 0.000 0.554 53 D N 0.749 121.162 120.400 0.022 0.000 2.414 53 D HA 0.155 4.809 4.640 0.022 0.000 0.242 53 D C 0.040 176.373 176.300 0.055 0.000 1.129 53 D CA -0.287 53.728 54.000 0.025 0.000 0.885 53 D CB 0.370 41.172 40.800 0.002 0.000 1.198 53 D HN 0.486 nan 8.370 nan 0.000 0.437 54 L N 1.922 123.180 121.223 0.059 0.000 2.534 54 L HA 0.080 4.433 4.340 0.022 0.000 0.271 54 L C 0.228 177.090 176.870 -0.012 0.000 1.178 54 L CA 0.913 55.771 54.840 0.030 0.000 0.907 54 L CB 0.159 42.218 42.059 0.000 0.000 1.164 54 L HN 0.239 nan 8.230 nan 0.000 0.482 55 S N 3.917 119.508 115.700 -0.182 0.000 2.811 55 S HA 0.903 5.386 4.470 0.022 0.000 0.311 55 S C -0.954 173.423 174.600 -0.372 0.000 1.152 55 S CA -0.472 57.516 58.200 -0.353 0.000 0.864 55 S CB 0.942 63.842 63.200 -0.500 0.000 1.226 55 S HN 0.501 nan 8.310 nan 0.000 0.541 56 F N -1.004 118.766 119.950 -0.299 0.000 2.745 56 F HA 0.837 5.371 4.527 0.012 0.000 0.316 56 F C -0.289 175.532 175.800 0.035 0.000 1.155 56 F CA -0.949 56.944 58.000 -0.179 0.000 0.937 56 F CB 0.787 39.681 39.000 -0.177 0.000 1.361 56 F HN 0.408 nan 8.300 nan 0.000 0.472 57 S N 0.279 116.147 115.700 0.280 0.000 2.718 57 S HA 0.334 4.818 4.470 0.022 0.000 0.292 57 S C 0.872 175.436 174.600 -0.060 0.000 1.125 57 S CA -0.856 57.425 58.200 0.136 0.000 1.013 57 S CB 1.302 64.581 63.200 0.133 0.000 1.192 57 S HN 0.674 nan 8.310 nan 0.000 0.535 58 K N 1.371 121.691 120.400 -0.133 0.000 2.044 58 K HA -0.183 4.151 4.320 0.022 0.000 0.210 58 K C 0.998 177.335 176.600 -0.438 0.000 1.049 58 K CA 2.130 58.254 56.287 -0.271 0.000 0.927 58 K CB -0.765 31.636 32.500 -0.164 0.000 0.713 58 K HN 0.736 nan 8.250 nan 0.000 0.443 59 D N -2.368 117.880 120.400 -0.253 0.000 2.336 59 D HA -0.112 4.542 4.640 0.022 0.000 0.229 59 D C 0.188 176.426 176.300 -0.103 0.000 1.061 59 D CA 0.099 53.985 54.000 -0.190 0.000 0.875 59 D CB -0.511 40.254 40.800 -0.059 0.000 0.904 59 D HN 0.414 nan 8.370 nan 0.000 0.525 60 W N -0.075 121.177 121.300 -0.080 0.000 1.628 60 W HA -0.292 4.378 4.660 0.016 0.000 0.245 60 W C 0.289 176.539 176.519 -0.448 0.000 0.995 60 W CA 0.454 57.632 57.345 -0.278 0.000 0.424 60 W CB -2.389 26.850 29.460 -0.369 0.000 2.004 60 W HN 0.183 nan 8.180 nan 0.000 1.271 61 S N 1.011 116.648 115.700 -0.105 0.000 2.564 61 S HA 0.534 5.017 4.470 0.022 0.000 0.278 61 S C -0.166 174.239 174.600 -0.325 0.000 1.333 61 S CA -0.548 57.529 58.200 -0.204 0.000 1.048 61 S CB 0.623 63.795 63.200 -0.047 0.000 0.900 61 S HN 0.075 nan 8.310 nan 0.000 0.505 62 F N 1.799 121.516 119.950 -0.389 0.000 2.380 62 F HA 0.529 5.066 4.527 0.017 0.000 0.325 62 F C 0.299 175.793 175.800 -0.510 0.000 1.136 62 F CA -0.771 56.885 58.000 -0.573 0.000 1.171 62 F CB 0.557 39.023 39.000 -0.889 0.000 1.230 62 F HN 0.738 nan 8.300 nan 0.000 0.554 63 Y N -0.335 120.040 120.300 0.124 0.000 2.524 63 Y HA 0.852 5.417 4.550 0.026 0.000 0.347 63 Y C -1.832 174.310 175.900 0.403 0.000 1.005 63 Y CA -1.846 56.428 58.100 0.290 0.000 1.025 63 Y CB 1.064 39.668 38.460 0.240 0.000 1.275 63 Y HN 0.473 nan 8.280 nan 0.000 0.460 64 L N 3.441 125.046 121.223 0.636 0.000 2.376 64 L HA 0.598 4.951 4.340 0.022 0.000 0.258 64 L C -1.641 175.556 176.870 0.545 0.000 1.013 64 L CA -1.243 53.889 54.840 0.486 0.000 0.822 64 L CB 2.697 44.964 42.059 0.347 0.000 1.388 64 L HN 0.755 nan 8.230 nan 0.000 0.413 65 L N 1.439 122.914 121.223 0.420 0.000 2.349 65 L HA 0.514 4.868 4.340 0.022 0.000 0.278 65 L C -1.499 175.545 176.870 0.291 0.000 0.996 65 L CA 0.076 55.181 54.840 0.441 0.000 0.825 65 L CB 1.159 43.430 42.059 0.353 0.000 1.243 65 L HN 0.276 nan 8.230 nan 0.000 0.412 66 Y N 5.453 125.909 120.300 0.260 0.000 2.342 66 Y HA 0.613 5.177 4.550 0.024 0.000 0.334 66 Y C -0.518 175.472 175.900 0.150 0.000 1.067 66 Y CA -0.097 58.088 58.100 0.142 0.000 1.128 66 Y CB 1.377 39.854 38.460 0.029 0.000 1.200 66 Y HN 0.636 nan 8.280 nan 0.000 0.464 67 Y N -0.775 119.610 120.300 0.142 0.000 2.638 67 Y HA 0.823 5.386 4.550 0.021 0.000 0.335 67 Y C -0.960 175.023 175.900 0.137 0.000 1.155 67 Y CA -1.231 56.920 58.100 0.086 0.000 1.046 67 Y CB 1.989 40.492 38.460 0.072 0.000 1.303 67 Y HN 0.519 nan 8.280 nan 0.000 0.460 68 T N 0.763 115.492 114.554 0.292 0.000 2.893 68 T HA 0.283 4.646 4.350 0.022 0.000 0.337 68 T C -1.918 172.731 174.700 -0.084 0.000 1.587 68 T CA -0.680 61.496 62.100 0.125 0.000 1.066 68 T CB 1.412 70.263 68.868 -0.028 0.000 1.414 68 T HN 0.985 nan 8.240 nan 0.000 0.488 69 E N 3.389 123.379 120.200 -0.350 0.000 2.324 69 E HA 0.549 4.913 4.350 0.022 0.000 0.271 69 E C -0.718 175.768 176.600 -0.189 0.000 1.028 69 E CA -0.199 55.783 56.400 -0.696 0.000 0.890 69 E CB 0.001 29.368 29.700 -0.556 0.000 1.004 69 E HN 0.526 nan 8.360 nan 0.000 0.431 70 F N 0.807 120.498 119.950 -0.432 0.000 2.662 70 F HA 0.660 5.200 4.527 0.023 0.000 0.312 70 F C -1.141 174.514 175.800 -0.243 0.000 1.113 70 F CA -1.043 56.780 58.000 -0.295 0.000 0.951 70 F CB 1.802 40.578 39.000 -0.374 0.000 1.344 70 F HN 0.172 nan 8.300 nan 0.000 0.462 71 T N 3.338 117.564 114.554 -0.547 0.000 2.833 71 T HA 0.414 4.777 4.350 0.022 0.000 0.297 71 T C -2.712 171.621 174.700 -0.612 0.000 1.015 71 T CA -1.299 60.460 62.100 -0.569 0.000 0.963 71 T CB 1.386 70.115 68.868 -0.232 0.000 0.955 71 T HN 0.342 nan 8.240 nan 0.000 0.449 72 P HA 0.242 nan 4.420 nan 0.000 0.269 72 P C -0.153 177.137 177.300 -0.016 0.000 1.217 72 P CA -0.124 62.793 63.100 -0.306 0.000 0.783 72 P CB 0.497 32.154 31.700 -0.071 0.000 0.898 73 T N -2.987 111.668 114.554 0.167 0.000 2.804 73 T HA 0.292 4.655 4.350 0.022 0.000 0.290 73 T C 0.670 175.454 174.700 0.141 0.000 1.099 73 T CA -0.692 61.483 62.100 0.126 0.000 1.011 73 T CB 1.397 70.341 68.868 0.126 0.000 1.291 73 T HN 0.378 nan 8.240 nan 0.000 0.523 74 E N -0.236 120.018 120.200 0.090 0.000 2.358 74 E HA 0.015 4.378 4.350 0.022 0.000 0.195 74 E C 1.125 177.769 176.600 0.073 0.000 1.010 74 E CA 0.615 57.057 56.400 0.070 0.000 0.856 74 E CB 0.122 29.847 29.700 0.042 0.000 0.795 74 E HN 0.523 nan 8.360 nan 0.000 0.504 75 K N -0.193 120.259 120.400 0.086 0.000 2.436 75 K HA 0.095 4.428 4.320 0.022 0.000 0.198 75 K C -0.164 176.482 176.600 0.076 0.000 1.174 75 K CA -0.255 56.072 56.287 0.066 0.000 0.951 75 K CB 0.705 33.230 32.500 0.042 0.000 1.040 75 K HN -0.068 nan 8.250 nan 0.000 0.536 76 D N 3.089 123.563 120.400 0.124 0.000 2.383 76 D HA 0.063 4.717 4.640 0.022 0.000 0.252 76 D C -0.409 175.946 176.300 0.092 0.000 1.166 76 D CA 0.499 54.535 54.000 0.060 0.000 0.879 76 D CB 0.904 41.763 40.800 0.099 0.000 1.164 76 D HN 0.067 nan 8.370 nan 0.000 0.462 77 E N 1.625 121.776 120.200 -0.080 0.000 2.231 77 E HA 0.401 4.765 4.350 0.022 0.000 0.277 77 E C -0.749 175.735 176.600 -0.193 0.000 0.999 77 E CA -0.549 55.864 56.400 0.022 0.000 0.827 77 E CB 1.200 30.909 29.700 0.014 0.000 1.101 77 E HN 0.353 nan 8.360 nan 0.000 0.393 78 Y N 0.311 120.783 120.300 0.287 0.000 2.512 78 Y HA 0.710 5.273 4.550 0.022 0.000 0.348 78 Y C -0.028 175.981 175.900 0.181 0.000 0.990 78 Y CA -0.824 57.395 58.100 0.198 0.000 1.033 78 Y CB 2.330 40.880 38.460 0.149 0.000 1.259 78 Y HN 0.637 nan 8.280 nan 0.000 0.461 79 A N 0.450 123.395 122.820 0.208 0.000 2.581 79 A HA 0.704 5.037 4.320 0.022 0.000 0.290 79 A C -1.929 175.689 177.584 0.057 0.000 1.119 79 A CA -0.742 51.379 52.037 0.140 0.000 0.670 79 A CB 1.107 20.166 19.000 0.099 0.000 1.280 79 A HN 0.809 nan 8.150 nan 0.000 0.425 80 c N 0.304 118.927 118.600 0.038 0.000 2.417 80 c HA 0.841 5.425 4.570 0.022 0.000 0.324 80 c C -0.025 174.045 174.090 -0.033 0.000 1.240 80 c CA -0.433 55.885 56.329 -0.018 0.000 1.632 80 c CB 0.665 43.166 42.510 -0.015 0.000 2.241 80 c HN 0.814 nan 8.230 nan 0.000 0.499 81 R N 4.461 124.917 120.500 -0.074 0.000 2.337 81 R HA 0.684 5.037 4.340 0.022 0.000 0.319 81 R C -1.693 174.536 176.300 -0.119 0.000 0.954 81 R CA -0.287 55.769 56.100 -0.074 0.000 0.840 81 R CB 1.227 31.489 30.300 -0.063 0.000 1.164 81 R HN 0.650 nan 8.270 nan 0.000 0.472 82 V N 4.600 124.450 119.914 -0.105 0.000 2.417 82 V HA 0.339 4.473 4.120 0.022 0.000 0.291 82 V C -0.275 175.767 176.094 -0.087 0.000 1.024 82 V CA -0.939 61.278 62.300 -0.137 0.000 0.861 82 V CB 1.540 33.274 31.823 -0.148 0.000 0.985 82 V HN 0.672 nan 8.190 nan 0.000 0.436 83 N N 2.828 121.477 118.700 -0.085 0.000 2.370 83 N HA 0.541 5.294 4.740 0.022 0.000 0.303 83 N C -1.110 174.420 175.510 0.034 0.000 1.103 83 N CA -0.359 52.673 53.050 -0.030 0.000 0.848 83 N CB 1.526 39.988 38.487 -0.041 0.000 1.235 83 N HN 0.918 nan 8.380 nan 0.000 0.496 84 H N 1.050 120.078 119.070 -0.069 0.000 3.037 84 H HA 0.107 4.675 4.556 0.021 0.000 0.336 84 H C -0.050 175.273 175.328 -0.010 0.000 1.323 84 H CA -0.489 55.530 56.048 -0.049 0.000 1.159 84 H CB 1.433 31.160 29.762 -0.057 0.000 1.882 84 H HN 0.265 nan 8.280 nan 0.000 0.535 85 V N 2.904 122.508 119.914 -0.517 0.000 2.594 85 V HA -0.196 3.937 4.120 0.022 0.000 0.253 85 V C 2.036 178.064 176.094 -0.109 0.000 1.069 85 V CA 3.017 65.149 62.300 -0.279 0.000 1.082 85 V CB -0.630 31.014 31.823 -0.298 0.000 0.680 85 V HN 0.884 nan 8.190 nan 0.000 0.469 86 T N -1.840 112.713 114.554 -0.001 0.000 3.085 86 T HA 0.157 4.521 4.350 0.022 0.000 0.263 86 T C 0.611 175.374 174.700 0.105 0.000 1.127 86 T CA 0.252 62.430 62.100 0.130 0.000 1.103 86 T CB -0.409 68.628 68.868 0.281 0.000 0.921 86 T HN 0.390 nan 8.240 nan 0.000 0.510 87 L N 2.590 123.869 121.223 0.093 0.000 2.272 87 L HA 0.400 4.753 4.340 0.022 0.000 0.289 87 L C 1.588 178.473 176.870 0.025 0.000 1.032 87 L CA -0.747 54.129 54.840 0.060 0.000 0.810 87 L CB 1.587 43.684 42.059 0.063 0.000 1.205 87 L HN 0.170 nan 8.230 nan 0.000 0.422 88 S N 2.246 117.958 115.700 0.019 0.000 2.348 88 S HA -0.145 4.338 4.470 0.022 0.000 0.221 88 S C 0.588 175.189 174.600 0.002 0.000 1.033 88 S CA 0.547 58.751 58.200 0.008 0.000 1.010 88 S CB -0.299 62.907 63.200 0.009 0.000 0.891 88 S HN 0.754 nan 8.310 nan 0.000 0.442 89 Q N 0.987 120.789 119.800 0.004 0.000 2.351 89 Q HA 0.652 5.005 4.340 0.022 0.000 0.273 89 Q C -3.355 172.643 176.000 -0.003 0.000 1.077 89 Q CA -2.847 52.955 55.803 -0.002 0.000 0.843 89 Q CB 0.637 29.374 28.738 -0.002 0.000 1.367 89 Q HN -0.025 nan 8.270 nan 0.000 0.449 90 P HA -0.007 nan 4.420 nan 0.000 0.263 90 P C -1.122 176.169 177.300 -0.014 0.000 1.195 90 P CA 0.110 63.199 63.100 -0.018 0.000 0.762 90 P CB 0.445 32.129 31.700 -0.028 0.000 0.799 91 K N 4.028 124.419 120.400 -0.015 0.000 2.174 91 K HA 0.433 4.767 4.320 0.022 0.000 0.275 91 K C -0.581 176.011 176.600 -0.013 0.000 1.015 91 K CA -0.403 55.879 56.287 -0.009 0.000 0.933 91 K CB 0.395 32.893 32.500 -0.003 0.000 1.025 91 K HN 0.380 nan 8.250 nan 0.000 0.463 92 I N 4.027 124.596 120.570 -0.001 0.000 2.465 92 I HA 0.300 4.484 4.170 0.022 0.000 0.291 92 I C -0.984 175.148 176.117 0.024 0.000 1.014 92 I CA -1.338 59.965 61.300 0.005 0.000 1.093 92 I CB 2.003 40.006 38.000 0.005 0.000 1.267 92 I HN 0.270 nan 8.210 nan 0.000 0.431 93 V N 5.954 125.891 119.914 0.038 0.000 2.409 93 V HA 0.295 4.429 4.120 0.022 0.000 0.290 93 V C 0.190 176.343 176.094 0.099 0.000 1.017 93 V CA -0.966 61.374 62.300 0.066 0.000 0.841 93 V CB 1.548 33.416 31.823 0.076 0.000 1.003 93 V HN 0.688 nan 8.190 nan 0.000 0.426 94 K N 2.683 123.146 120.400 0.105 0.000 2.276 94 K HA 0.141 4.474 4.320 0.022 0.000 0.259 94 K C -0.502 176.239 176.600 0.235 0.000 1.001 94 K CA -0.378 55.999 56.287 0.150 0.000 0.927 94 K CB 1.065 33.628 32.500 0.104 0.000 0.969 94 K HN 0.671 nan 8.250 nan 0.000 0.490 95 W N 3.208 124.566 121.300 0.097 0.000 2.332 95 W HA 0.118 4.792 4.660 0.023 0.000 0.306 95 W C -0.855 175.737 176.519 0.121 0.000 1.149 95 W CA -0.598 56.814 57.345 0.112 0.000 1.271 95 W CB 0.390 29.924 29.460 0.123 0.000 1.243 95 W HN 0.430 nan 8.180 nan 0.000 0.459 96 D N 5.316 125.588 120.400 -0.214 0.000 2.329 96 D HA 0.173 4.826 4.640 0.022 0.000 0.232 96 D C 1.355 177.322 176.300 -0.555 0.000 1.088 96 D CA -0.431 53.350 54.000 -0.365 0.000 0.835 96 D CB 1.125 41.854 40.800 -0.118 0.000 1.078 96 D HN 0.643 nan 8.370 nan 0.000 0.495 97 R N 2.146 122.170 120.500 -0.795 0.000 2.193 97 R HA 0.077 4.430 4.340 0.022 0.000 0.213 97 R C -0.321 175.883 176.300 -0.161 0.000 1.055 97 R CA 0.444 56.236 56.100 -0.513 0.000 0.995 97 R CB -0.154 29.803 30.300 -0.572 0.000 0.893 97 R HN 0.295 nan 8.270 nan 0.000 0.459 98 D N 0.615 120.922 120.400 -0.155 0.000 2.478 98 D HA 0.210 4.864 4.640 0.022 0.000 0.240 98 D C -0.134 176.134 176.300 -0.054 0.000 1.364 98 D CA -0.628 53.332 54.000 -0.067 0.000 0.987 98 D CB 0.798 41.565 40.800 -0.054 0.000 1.328 98 D HN 0.022 nan 8.370 nan 0.000 0.584 99 M N 0.000 119.584 119.600 -0.027 0.000 2.572 99 M HA 0.000 4.493 4.480 0.022 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 99 M CB 0.000 32.604 32.600 0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411