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 1ibk_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 5.690 125.621 119.914 0.027 0.000 2.678 2 V HA 0.063 4.183 4.120 -0.000 0.000 0.304 2 V C -0.436 175.658 176.094 -0.000 0.000 1.086 2 V CA 1.302 63.604 62.300 0.004 0.000 1.246 2 V CB 0.241 32.075 31.823 0.018 0.000 0.861 2 V HN 0.902 nan 8.190 nan 0.000 0.491 3 K N 6.335 126.718 120.400 -0.029 0.000 2.378 3 K HA 0.666 4.986 4.320 -0.000 0.000 0.244 3 K C -1.091 175.476 176.600 -0.055 0.000 1.039 3 K CA -0.957 55.319 56.287 -0.018 0.000 0.863 3 K CB 2.349 34.848 32.500 -0.002 0.000 1.326 3 K HN 0.575 nan 8.250 nan 0.000 0.460 4 I N 2.764 123.319 120.570 -0.026 0.000 2.382 4 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 4 I C -0.126 175.981 176.117 -0.016 0.000 1.007 4 I CA -0.499 60.777 61.300 -0.040 0.000 1.142 4 I CB 1.018 39.017 38.000 -0.002 0.000 1.289 4 I HN 0.620 nan 8.210 nan 0.000 0.453 5 R N 4.684 125.172 120.500 -0.021 0.000 2.962 5 R HA 0.746 5.086 4.340 -0.000 0.000 0.256 5 R C -1.847 174.472 176.300 0.032 0.000 1.199 5 R CA -1.026 55.079 56.100 0.009 0.000 1.012 5 R CB 1.105 31.418 30.300 0.022 0.000 1.289 5 R HN 0.172 nan 8.270 nan 0.000 0.462 6 L N 0.625 121.894 121.223 0.076 0.000 2.325 6 L HA 0.689 5.029 4.340 -0.000 0.000 0.279 6 L C -0.554 176.469 176.870 0.256 0.000 1.054 6 L CA -0.271 54.675 54.840 0.177 0.000 0.804 6 L CB 1.731 43.865 42.059 0.126 0.000 1.200 6 L HN 0.877 nan 8.230 nan 0.000 0.436 7 A N 3.226 126.246 122.820 0.334 0.000 2.375 7 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 7 A C -0.223 177.530 177.584 0.282 0.000 1.160 7 A CA -0.782 51.425 52.037 0.283 0.000 0.747 7 A CB 0.696 19.856 19.000 0.268 0.000 1.170 7 A HN 0.534 nan 8.150 nan 0.000 0.458 8 R N 1.046 121.578 120.500 0.054 0.000 2.538 8 R HA 0.031 4.371 4.340 -0.000 0.000 0.273 8 R C -0.813 175.294 176.300 -0.321 0.000 0.967 8 R CA 0.969 56.910 56.100 -0.264 0.000 1.101 8 R CB -0.134 30.012 30.300 -0.256 0.000 0.908 8 R HN 0.768 nan 8.270 nan 0.000 0.411 9 F N -0.327 119.509 119.950 -0.190 0.000 3.142 9 F HA 0.147 4.674 4.527 -0.000 0.000 0.376 9 F C 1.403 177.146 175.800 -0.095 0.000 1.161 9 F CA 0.270 58.220 58.000 -0.083 0.000 0.988 9 F CB 0.203 39.195 39.000 -0.012 0.000 1.457 9 F HN 0.702 nan 8.300 nan 0.000 0.516 10 G N 0.324 109.115 108.800 -0.015 0.000 2.611 10 G HA2 0.288 4.248 3.960 -0.000 0.000 0.147 10 G HA3 0.288 4.248 3.960 -0.000 0.000 0.147 10 G C -0.013 174.857 174.900 -0.051 0.000 1.798 10 G CA 0.934 46.031 45.100 -0.005 0.000 0.973 10 G HN 0.272 nan 8.290 nan 0.000 0.416 11 S N -2.480 113.191 115.700 -0.049 0.000 2.567 11 S HA 0.340 4.810 4.470 -0.000 0.000 0.270 11 S C -0.912 173.655 174.600 -0.054 0.000 1.152 11 S CA -0.579 57.590 58.200 -0.052 0.000 0.835 11 S CB 1.387 64.562 63.200 -0.040 0.000 1.115 11 S HN 0.566 nan 8.310 nan 0.000 0.459 12 K N 2.101 122.454 120.400 -0.079 0.000 2.367 12 K HA -0.011 4.309 4.320 -0.000 0.000 0.275 12 K C -0.238 176.314 176.600 -0.081 0.000 1.125 12 K CA 0.889 57.077 56.287 -0.166 0.000 1.133 12 K CB -0.449 31.943 32.500 -0.180 0.000 0.875 12 K HN 0.779 nan 8.250 nan 0.000 0.467 13 H N 0.490 119.556 119.070 -0.007 0.000 3.636 13 H HA -0.175 4.381 4.556 -0.000 0.000 0.179 13 H C -0.237 175.100 175.328 0.015 0.000 0.968 13 H CA 1.230 57.280 56.048 0.003 0.000 1.220 13 H CB -1.199 28.564 29.762 0.001 0.000 1.023 13 H HN 0.712 nan 8.280 nan 0.000 0.366 14 N N 1.124 119.891 118.700 0.112 0.000 2.480 14 N HA 0.132 4.872 4.740 -0.000 0.000 0.281 14 N C -2.673 172.935 175.510 0.164 0.000 1.381 14 N CA -1.159 51.962 53.050 0.118 0.000 0.903 14 N CB 0.601 39.122 38.487 0.056 0.000 1.274 14 N HN 0.088 nan 8.380 nan 0.000 0.505 15 P HA -0.027 nan 4.420 nan 0.000 0.258 15 P C -1.012 176.310 177.300 0.037 0.000 1.187 15 P CA 0.629 63.717 63.100 -0.020 0.000 0.767 15 P CB 0.361 32.022 31.700 -0.065 0.000 0.770 16 H N 2.440 121.375 119.070 -0.226 0.000 2.658 16 H HA 0.436 4.992 4.556 -0.000 0.000 0.337 16 H C -0.328 174.948 175.328 -0.086 0.000 1.009 16 H CA -0.195 55.806 56.048 -0.078 0.000 1.231 16 H CB 0.621 30.388 29.762 0.007 0.000 1.508 16 H HN 0.306 nan 8.280 nan 0.000 0.517 17 Y N 1.192 121.585 120.300 0.155 0.000 2.453 17 Y HA 0.538 5.088 4.550 -0.000 0.000 0.326 17 Y C 0.535 176.591 175.900 0.259 0.000 1.186 17 Y CA -0.801 57.441 58.100 0.236 0.000 1.200 17 Y CB 1.255 39.849 38.460 0.223 0.000 1.247 17 Y HN 0.321 nan 8.280 nan 0.000 0.482 18 R N 2.217 122.956 120.500 0.398 0.000 2.388 18 R HA 0.454 4.794 4.340 -0.000 0.000 0.314 18 R C -1.270 175.095 176.300 0.107 0.000 0.959 18 R CA -0.575 55.638 56.100 0.188 0.000 0.851 18 R CB 1.189 31.476 30.300 -0.022 0.000 1.168 18 R HN 0.645 nan 8.270 nan 0.000 0.472 19 I N 4.072 124.693 120.570 0.085 0.000 2.505 19 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 19 I C 0.173 176.228 176.117 -0.102 0.000 1.104 19 I CA 0.089 61.395 61.300 0.009 0.000 1.387 19 I CB 0.832 38.833 38.000 0.002 0.000 1.404 19 I HN 0.241 nan 8.210 nan 0.000 0.528 20 V N 7.367 127.186 119.914 -0.158 0.000 2.971 20 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 20 V C -0.522 175.436 176.094 -0.227 0.000 1.130 20 V CA -0.578 61.556 62.300 -0.277 0.000 0.964 20 V CB 2.480 33.928 31.823 -0.625 0.000 1.029 20 V HN 0.320 nan 8.190 nan 0.000 0.427 21 V N 4.964 124.689 119.914 -0.315 0.000 2.530 21 V HA 0.677 4.797 4.120 -0.000 0.000 0.282 21 V C 0.449 176.368 176.094 -0.292 0.000 1.048 21 V CA 0.678 62.711 62.300 -0.444 0.000 0.997 21 V CB 0.844 32.013 31.823 -1.091 0.000 0.987 21 V HN 1.151 nan 8.190 nan 0.000 0.477 22 T N 2.485 116.925 114.554 -0.191 0.000 2.786 22 T HA 0.275 4.625 4.350 -0.000 0.000 0.316 22 T C -1.432 173.237 174.700 -0.052 0.000 1.503 22 T CA -0.680 61.377 62.100 -0.072 0.000 1.019 22 T CB 1.787 70.674 68.868 0.033 0.000 1.415 22 T HN 0.874 nan 8.240 nan 0.000 0.496 23 D N 1.287 121.678 120.400 -0.014 0.000 2.351 23 D HA 0.569 5.209 4.640 -0.000 0.000 0.251 23 D C 1.434 177.739 176.300 0.010 0.000 1.137 23 D CA 0.389 54.389 54.000 0.000 0.000 0.879 23 D CB 1.122 41.930 40.800 0.013 0.000 1.181 23 D HN 0.667 nan 8.370 nan 0.000 0.448 24 A N 4.450 127.277 122.820 0.010 0.000 1.927 24 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 24 A C 1.993 179.588 177.584 0.018 0.000 1.185 24 A CA 1.575 53.621 52.037 0.014 0.000 0.639 24 A CB -0.483 18.525 19.000 0.014 0.000 0.820 24 A HN 0.788 nan 8.150 nan 0.000 0.451 25 R N -1.011 119.499 120.500 0.017 0.000 2.293 25 R HA -0.002 4.338 4.340 -0.000 0.000 0.219 25 R C 0.715 177.026 176.300 0.019 0.000 1.091 25 R CA 0.274 56.384 56.100 0.017 0.000 1.004 25 R CB -0.185 30.125 30.300 0.016 0.000 0.865 25 R HN 0.304 nan 8.270 nan 0.000 0.469 26 R N 2.132 122.646 120.500 0.024 0.000 2.738 26 R HA 0.077 4.417 4.340 -0.000 0.000 0.268 26 R C 0.354 176.672 176.300 0.030 0.000 1.062 26 R CA 0.219 56.336 56.100 0.029 0.000 1.158 26 R CB 0.410 30.736 30.300 0.044 0.000 1.046 26 R HN 0.092 nan 8.270 nan 0.000 0.493 27 K N 1.258 121.674 120.400 0.027 0.000 2.234 27 K HA -0.063 4.257 4.320 -0.000 0.000 0.251 27 K C 1.453 178.073 176.600 0.033 0.000 1.011 27 K CA -0.007 56.292 56.287 0.021 0.000 0.889 27 K CB 0.471 32.977 32.500 0.009 0.000 1.011 27 K HN 0.461 nan 8.250 nan 0.000 0.505 28 R N 0.974 121.488 120.500 0.023 0.000 2.075 28 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 28 R C 0.486 176.811 176.300 0.042 0.000 1.140 28 R CA 2.055 58.176 56.100 0.035 0.000 0.928 28 R CB -0.040 30.273 30.300 0.021 0.000 0.834 28 R HN 0.549 nan 8.270 nan 0.000 0.429 29 D N 0.315 120.706 120.400 -0.015 0.000 2.352 29 D HA 0.147 4.787 4.640 -0.000 0.000 0.236 29 D C 0.161 176.475 176.300 0.023 0.000 1.148 29 D CA 0.453 54.417 54.000 -0.060 0.000 0.844 29 D CB 0.422 41.084 40.800 -0.230 0.000 0.933 29 D HN 0.423 nan 8.370 nan 0.000 0.507 30 G N 0.176 109.015 108.800 0.065 0.000 2.543 30 G HA2 0.170 4.130 3.960 -0.000 0.000 0.290 30 G HA3 0.170 4.130 3.960 -0.000 0.000 0.290 30 G C -0.083 174.870 174.900 0.089 0.000 1.310 30 G CA -0.793 44.340 45.100 0.056 0.000 1.025 30 G HN 0.081 nan 8.290 nan 0.000 0.502 31 K N -0.160 120.242 120.400 0.004 0.000 2.466 31 K HA 0.055 4.375 4.320 -0.000 0.000 0.278 31 K C -0.683 175.913 176.600 -0.006 0.000 1.048 31 K CA 0.207 56.440 56.287 -0.089 0.000 1.088 31 K CB -0.258 32.193 32.500 -0.082 0.000 0.884 31 K HN 0.495 nan 8.250 nan 0.000 0.478 32 Y N 2.027 122.345 120.300 0.031 0.000 2.457 32 Y HA 0.362 4.912 4.550 -0.000 0.000 0.333 32 Y C 0.918 176.800 175.900 -0.031 0.000 1.119 32 Y CA -1.372 56.726 58.100 -0.003 0.000 1.143 32 Y CB 0.585 39.053 38.460 0.012 0.000 1.230 32 Y HN 0.380 nan 8.280 nan 0.000 0.469 33 I N 0.881 121.538 120.570 0.144 0.000 2.163 33 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 33 I C 0.418 176.609 176.117 0.123 0.000 1.085 33 I CA 2.045 63.368 61.300 0.038 0.000 1.347 33 I CB -0.045 37.856 38.000 -0.166 0.000 1.044 33 I HN 0.888 nan 8.210 nan 0.000 0.408 34 E N -0.379 119.929 120.200 0.181 0.000 2.419 34 E HA 0.197 4.547 4.350 -0.000 0.000 0.285 34 E C -0.915 175.714 176.600 0.048 0.000 1.079 34 E CA -0.877 55.654 56.400 0.218 0.000 0.864 34 E CB 0.804 30.609 29.700 0.175 0.000 1.216 34 E HN -0.038 nan 8.360 nan 0.000 0.428 35 K N 2.756 123.197 120.400 0.069 0.000 2.154 35 K HA 0.437 4.757 4.320 -0.000 0.000 0.264 35 K C 0.529 177.129 176.600 -0.001 0.000 1.008 35 K CA 0.010 56.236 56.287 -0.102 0.000 0.937 35 K CB 0.598 33.078 32.500 -0.033 0.000 1.002 35 K HN 0.615 nan 8.250 nan 0.000 0.469 36 I N -1.272 119.287 120.570 -0.020 0.000 4.620 36 I HA 0.437 4.607 4.170 -0.000 0.000 0.347 36 I C 0.207 176.322 176.117 -0.003 0.000 1.302 36 I CA -0.612 60.704 61.300 0.027 0.000 1.277 36 I CB 1.178 39.210 38.000 0.054 0.000 1.566 36 I HN 0.672 nan 8.210 nan 0.000 0.547 37 G N 1.105 109.906 108.800 0.002 0.000 2.320 37 G HA2 0.500 4.460 3.960 -0.000 0.000 0.296 37 G HA3 0.500 4.460 3.960 -0.000 0.000 0.296 37 G C -2.142 172.823 174.900 0.110 0.000 1.306 37 G CA -0.233 44.848 45.100 -0.032 0.000 0.836 37 G HN 0.360 nan 8.290 nan 0.000 0.517 38 Y N -2.094 118.239 120.300 0.055 0.000 2.609 38 Y HA 0.834 5.384 4.550 -0.000 0.000 0.336 38 Y C -1.707 174.330 175.900 0.228 0.000 1.129 38 Y CA -2.088 56.084 58.100 0.119 0.000 1.040 38 Y CB 1.796 40.306 38.460 0.083 0.000 1.310 38 Y HN 1.210 nan 8.280 nan 0.000 0.460 39 Y N 1.886 122.394 120.300 0.347 0.000 2.399 39 Y HA 0.480 5.030 4.550 -0.000 0.000 0.327 39 Y C -2.099 173.969 175.900 0.280 0.000 1.111 39 Y CA -1.771 56.488 58.100 0.265 0.000 1.047 39 Y CB 1.870 40.423 38.460 0.155 0.000 1.259 39 Y HN 0.845 nan 8.280 nan 0.000 0.434 40 D N 8.607 128.957 120.400 -0.084 0.000 2.454 40 D HA 0.420 5.060 4.640 -0.000 0.000 0.225 40 D C -2.289 173.737 176.300 -0.457 0.000 1.081 40 D CA -2.630 51.120 54.000 -0.416 0.000 0.864 40 D CB 2.102 42.752 40.800 -0.250 0.000 1.040 40 D HN 0.338 nan 8.370 nan 0.000 0.517 41 P HA -0.103 nan 4.420 nan 0.000 0.215 41 P C 0.996 178.177 177.300 -0.198 0.000 1.157 41 P CA 1.102 63.951 63.100 -0.418 0.000 0.874 41 P CB 0.232 31.791 31.700 -0.235 0.000 0.790 42 R N -0.314 120.070 120.500 -0.193 0.000 2.339 42 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 42 R C 0.303 176.457 176.300 -0.245 0.000 1.018 42 R CA 0.199 56.200 56.100 -0.166 0.000 1.036 42 R CB -0.538 29.708 30.300 -0.089 0.000 0.899 42 R HN 0.200 nan 8.270 nan 0.000 0.473 43 K N 0.021 120.234 120.400 -0.313 0.000 3.311 43 K HA -0.189 4.131 4.320 -0.000 0.000 0.270 43 K C 0.620 177.095 176.600 -0.208 0.000 0.927 43 K CA 0.973 56.984 56.287 -0.460 0.000 0.706 43 K CB -1.800 29.925 32.500 -1.292 0.000 1.418 43 K HN 0.385 nan 8.250 nan 0.000 0.459 44 T N -2.654 111.865 114.554 -0.057 0.000 3.051 44 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 44 T C 0.993 175.732 174.700 0.064 0.000 1.127 44 T CA 1.091 63.197 62.100 0.009 0.000 1.107 44 T CB -0.227 68.675 68.868 0.057 0.000 0.898 44 T HN 0.569 nan 8.240 nan 0.000 0.517 45 T N -2.049 112.581 114.554 0.127 0.000 2.903 45 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 45 T C -2.310 172.556 174.700 0.276 0.000 1.093 45 T CA -1.812 60.391 62.100 0.172 0.000 1.002 45 T CB 2.379 71.354 68.868 0.179 0.000 1.127 45 T HN -0.237 nan 8.240 nan 0.000 0.488 46 P HA -0.138 nan 4.420 nan 0.000 0.218 46 P C 0.182 177.658 177.300 0.293 0.000 1.152 46 P CA 1.354 64.602 63.100 0.246 0.000 0.857 46 P CB -0.063 31.724 31.700 0.145 0.000 0.787 47 D N -0.163 120.385 120.400 0.247 0.000 2.485 47 D HA 0.056 4.696 4.640 -0.000 0.000 0.229 47 D C 0.569 177.033 176.300 0.273 0.000 1.101 47 D CA -0.938 53.155 54.000 0.155 0.000 0.906 47 D CB -0.161 40.723 40.800 0.141 0.000 1.019 47 D HN 0.221 nan 8.370 nan 0.000 0.516 48 W N 4.043 125.420 121.300 0.128 0.000 3.132 48 W HA 0.401 5.061 4.660 -0.000 0.000 0.364 48 W C -0.902 175.738 176.519 0.203 0.000 1.129 48 W CA -0.673 56.769 57.345 0.161 0.000 1.815 48 W CB -0.369 29.162 29.460 0.119 0.000 1.099 48 W HN 0.196 nan 8.180 nan 0.000 0.605 49 L N 2.098 123.211 121.223 -0.182 0.000 2.588 49 L HA 0.527 4.867 4.340 -0.000 0.000 0.263 49 L C -1.059 175.547 176.870 -0.440 0.000 0.935 49 L CA -0.423 54.256 54.840 -0.270 0.000 0.891 49 L CB 1.738 43.570 42.059 -0.378 0.000 1.318 49 L HN -0.142 nan 8.230 nan 0.000 0.409 50 K N 4.189 124.207 120.400 -0.638 0.000 2.477 50 K HA 0.849 5.169 4.320 -0.000 0.000 0.255 50 K C -2.217 174.117 176.600 -0.443 0.000 0.952 50 K CA -0.589 55.353 56.287 -0.575 0.000 0.826 50 K CB 2.540 34.561 32.500 -0.799 0.000 1.331 50 K HN 0.455 nan 8.250 nan 0.000 0.437 51 V N 3.272 123.025 119.914 -0.268 0.000 2.674 51 V HA 0.063 4.183 4.120 -0.000 0.000 0.279 51 V C -0.779 175.248 176.094 -0.112 0.000 1.051 51 V CA -1.032 61.162 62.300 -0.177 0.000 0.912 51 V CB 1.439 33.165 31.823 -0.162 0.000 1.044 51 V HN 0.869 nan 8.190 nan 0.000 0.464 52 D N 3.727 124.087 120.400 -0.066 0.000 2.483 52 D HA -0.038 4.602 4.640 -0.000 0.000 0.261 52 D C 1.428 177.712 176.300 -0.027 0.000 1.318 52 D CA 0.872 54.854 54.000 -0.029 0.000 1.201 52 D CB 1.327 42.134 40.800 0.011 0.000 1.127 52 D HN 0.547 nan 8.370 nan 0.000 0.519 53 V N 3.215 123.094 119.914 -0.058 0.000 2.287 53 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 53 V C 2.086 178.155 176.094 -0.041 0.000 1.053 53 V CA 2.307 64.563 62.300 -0.074 0.000 1.027 53 V CB -0.439 31.322 31.823 -0.104 0.000 0.646 53 V HN 0.424 nan 8.190 nan 0.000 0.447 54 E N 0.965 121.146 120.200 -0.031 0.000 2.113 54 E HA -0.286 4.064 4.350 -0.000 0.000 0.210 54 E C 2.317 178.927 176.600 0.017 0.000 1.040 54 E CA 2.460 58.849 56.400 -0.017 0.000 0.847 54 E CB -0.534 29.151 29.700 -0.023 0.000 0.755 54 E HN 0.616 nan 8.360 nan 0.000 0.459 55 R N 0.003 120.528 120.500 0.042 0.000 2.080 55 R HA -0.102 4.238 4.340 -0.000 0.000 0.236 55 R C 2.367 178.806 176.300 0.233 0.000 1.137 55 R CA 1.339 57.513 56.100 0.123 0.000 0.943 55 R CB -1.155 29.242 30.300 0.162 0.000 0.846 55 R HN 0.358 nan 8.270 nan 0.000 0.431 56 A N 1.668 124.581 122.820 0.154 0.000 1.849 56 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 56 A C 2.255 179.885 177.584 0.076 0.000 1.202 56 A CA 1.723 53.838 52.037 0.129 0.000 0.629 56 A CB -0.642 18.341 19.000 -0.028 0.000 0.834 56 A HN 0.276 nan 8.150 nan 0.000 0.447 57 R N -2.030 118.460 120.500 -0.017 0.000 2.134 57 R HA -0.270 4.070 4.340 -0.000 0.000 0.248 57 R C 2.155 178.447 176.300 -0.013 0.000 1.143 57 R CA 2.245 58.317 56.100 -0.046 0.000 0.957 57 R CB -0.887 29.385 30.300 -0.046 0.000 0.867 57 R HN 0.785 nan 8.270 nan 0.000 0.441 58 Y N 0.025 120.255 120.300 -0.117 0.000 2.070 58 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 58 Y C 2.114 177.861 175.900 -0.254 0.000 1.148 58 Y CA 1.841 59.804 58.100 -0.230 0.000 1.125 58 Y CB -0.754 37.486 38.460 -0.368 0.000 0.975 58 Y HN 0.065 nan 8.280 nan 0.000 0.492 59 W N 0.623 121.862 121.300 -0.101 0.000 2.321 59 W HA -0.256 4.404 4.660 -0.000 0.000 0.306 59 W C 2.353 178.740 176.519 -0.220 0.000 1.217 59 W CA 1.633 58.847 57.345 -0.219 0.000 1.257 59 W CB -0.601 28.871 29.460 0.020 0.000 1.145 59 W HN 0.136 nan 8.180 nan 0.000 0.509 60 L N 0.263 121.521 121.223 0.057 0.000 2.131 60 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 60 L C 2.625 179.452 176.870 -0.071 0.000 1.092 60 L CA 1.565 56.418 54.840 0.022 0.000 0.759 60 L CB -1.158 40.914 42.059 0.022 0.000 0.903 60 L HN 0.034 nan 8.230 nan 0.000 0.435 61 S N -0.465 115.126 115.700 -0.183 0.000 2.537 61 S HA -0.061 4.408 4.470 -0.000 0.000 0.240 61 S C 1.111 175.558 174.600 -0.256 0.000 0.981 61 S CA 0.889 58.963 58.200 -0.210 0.000 0.948 61 S CB -0.242 62.814 63.200 -0.240 0.000 0.759 61 S HN 0.284 nan 8.310 nan 0.000 0.531 62 V N -2.274 117.470 119.914 -0.284 0.000 3.111 62 V HA 0.724 4.844 4.120 -0.000 0.000 0.343 62 V C 1.123 177.190 176.094 -0.044 0.000 1.417 62 V CA -0.385 61.792 62.300 -0.206 0.000 1.142 62 V CB -0.572 31.036 31.823 -0.359 0.000 1.114 62 V HN 0.570 nan 8.190 nan 0.000 0.520 63 G N 0.325 109.123 108.800 -0.003 0.000 2.168 63 G HA2 0.046 4.006 3.960 -0.000 0.000 0.197 63 G HA3 0.046 4.006 3.960 -0.000 0.000 0.197 63 G C 0.385 175.332 174.900 0.079 0.000 0.997 63 G CA 0.081 45.205 45.100 0.041 0.000 0.658 63 G HN 1.369 nan 8.290 nan 0.000 0.513 64 A N -0.586 122.303 122.820 0.114 0.000 2.466 64 A HA 0.622 4.942 4.320 -0.000 0.000 0.238 64 A C 0.519 178.152 177.584 0.082 0.000 1.074 64 A CA 1.062 53.176 52.037 0.129 0.000 0.774 64 A CB 0.577 19.694 19.000 0.195 0.000 1.015 64 A HN 0.858 nan 8.150 nan 0.000 0.498 65 Q N 1.107 120.942 119.800 0.059 0.000 3.255 65 Q HA 0.304 4.644 4.340 -0.000 0.000 0.231 65 Q C -2.649 173.378 176.000 0.044 0.000 0.935 65 Q CA -1.839 53.994 55.803 0.051 0.000 0.714 65 Q CB 1.399 30.159 28.738 0.036 0.000 1.345 65 Q HN 0.591 nan 8.270 nan 0.000 0.463 66 P HA -0.048 nan 4.420 nan 0.000 0.266 66 P C -0.322 177.000 177.300 0.036 0.000 1.193 66 P CA 0.126 63.261 63.100 0.058 0.000 0.770 66 P CB 0.856 32.625 31.700 0.115 0.000 0.836 67 T N 1.868 116.435 114.554 0.022 0.000 2.860 67 T HA 0.030 4.380 4.350 -0.000 0.000 0.299 67 T C 0.836 175.536 174.700 -0.000 0.000 1.045 67 T CA 0.118 62.223 62.100 0.008 0.000 1.071 67 T CB -0.133 68.737 68.868 0.003 0.000 0.985 67 T HN 0.342 nan 8.240 nan 0.000 0.537 68 D N 0.861 121.255 120.400 -0.010 0.000 2.400 68 D HA 0.037 4.677 4.640 -0.000 0.000 0.242 68 D C 1.311 177.593 176.300 -0.031 0.000 1.077 68 D CA 0.814 54.801 54.000 -0.022 0.000 0.943 68 D CB 0.054 40.841 40.800 -0.022 0.000 0.882 68 D HN 0.426 nan 8.370 nan 0.000 0.529 69 T N -1.570 112.964 114.554 -0.033 0.000 3.115 69 T HA 0.201 4.551 4.350 -0.000 0.000 0.256 69 T C 1.887 176.546 174.700 -0.068 0.000 0.970 69 T CA 0.335 62.398 62.100 -0.061 0.000 1.010 69 T CB 0.104 68.929 68.868 -0.072 0.000 1.151 69 T HN 0.103 nan 8.240 nan 0.000 0.479 70 A N 2.332 125.130 122.820 -0.035 0.000 1.908 70 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 70 A C 2.188 179.784 177.584 0.019 0.000 1.181 70 A CA 2.052 54.077 52.037 -0.020 0.000 0.627 70 A CB -0.558 18.445 19.000 0.004 0.000 0.818 70 A HN 0.408 nan 8.150 nan 0.000 0.445 71 R N -0.335 120.198 120.500 0.056 0.000 2.070 71 R HA -0.183 4.157 4.340 -0.000 0.000 0.233 71 R C 2.470 178.836 176.300 0.110 0.000 1.137 71 R CA 1.695 57.882 56.100 0.146 0.000 0.945 71 R CB -0.428 29.904 30.300 0.053 0.000 0.845 71 R HN 0.554 nan 8.270 nan 0.000 0.430 72 R N 0.737 121.238 120.500 0.001 0.000 2.112 72 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 72 R C 2.313 178.594 176.300 -0.031 0.000 1.137 72 R CA 2.265 58.347 56.100 -0.030 0.000 0.944 72 R CB -0.571 29.692 30.300 -0.063 0.000 0.857 72 R HN 0.354 nan 8.270 nan 0.000 0.435 73 L N 0.708 121.875 121.223 -0.092 0.000 2.017 73 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 73 L C 2.714 179.540 176.870 -0.074 0.000 1.073 73 L CA 1.180 55.924 54.840 -0.159 0.000 0.745 73 L CB -0.577 41.320 42.059 -0.269 0.000 0.894 73 L HN 0.296 nan 8.230 nan 0.000 0.432 74 L N -0.402 120.822 121.223 0.001 0.000 1.990 74 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 74 L C 2.879 179.808 176.870 0.098 0.000 1.072 74 L CA 1.575 56.417 54.840 0.004 0.000 0.755 74 L CB -0.646 41.430 42.059 0.029 0.000 0.889 74 L HN 0.318 nan 8.230 nan 0.000 0.432 75 R N 0.324 121.069 120.500 0.408 0.000 2.122 75 R HA -0.305 4.035 4.340 -0.000 0.000 0.236 75 R C 2.325 178.702 176.300 0.129 0.000 1.129 75 R CA 2.362 58.708 56.100 0.410 0.000 0.925 75 R CB -0.497 29.912 30.300 0.182 0.000 0.850 75 R HN 0.351 nan 8.270 nan 0.000 0.431 76 Q N -0.632 119.188 119.800 0.032 0.000 2.421 76 Q HA -0.192 4.148 4.340 -0.000 0.000 0.215 76 Q C 0.339 176.297 176.000 -0.070 0.000 0.994 76 Q CA 1.737 57.518 55.803 -0.036 0.000 0.909 76 Q CB -0.085 28.601 28.738 -0.088 0.000 0.920 76 Q HN 0.504 nan 8.270 nan 0.000 0.451 77 A N -0.449 122.329 122.820 -0.071 0.000 2.827 77 A HA 0.467 4.787 4.320 -0.000 0.000 0.300 77 A C 0.738 178.277 177.584 -0.075 0.000 1.237 77 A CA 0.186 52.162 52.037 -0.101 0.000 0.964 77 A CB -0.235 18.680 19.000 -0.141 0.000 1.143 77 A HN 0.422 nan 8.150 nan 0.000 0.554 78 G N -0.552 108.233 108.800 -0.024 0.000 2.395 78 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 78 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 78 G C 0.631 175.494 174.900 -0.063 0.000 0.953 78 G CA 0.531 45.630 45.100 -0.002 0.000 1.207 78 G HN 0.765 nan 8.290 nan 0.000 0.503 79 V N -1.084 118.743 119.914 -0.144 0.000 3.406 79 V HA 0.154 4.274 4.120 -0.000 0.000 0.263 79 V C 1.814 177.572 176.094 -0.561 0.000 1.172 79 V CA 1.813 63.855 62.300 -0.430 0.000 1.140 79 V CB -0.417 30.995 31.823 -0.686 0.000 0.784 79 V HN 0.553 nan 8.190 nan 0.000 0.467 80 F N -1.100 118.836 119.950 -0.024 0.000 2.789 80 F HA 0.355 4.882 4.527 -0.000 0.000 0.320 80 F C 1.198 176.987 175.800 -0.019 0.000 1.079 80 F CA -0.852 57.137 58.000 -0.019 0.000 1.205 80 F CB -0.003 38.985 39.000 -0.020 0.000 1.046 80 F HN -0.162 nan 8.300 nan 0.000 0.586 81 R N 3.838 124.436 120.500 0.162 0.000 2.638 81 R HA -0.084 4.256 4.340 -0.000 0.000 0.351 81 R C 0.426 176.757 176.300 0.052 0.000 0.871 81 R CA 0.373 56.523 56.100 0.084 0.000 1.091 81 R CB -0.029 30.299 30.300 0.046 0.000 0.900 81 R HN 0.517 nan 8.270 nan 0.000 0.405 82 Q N 3.018 122.848 119.800 0.050 0.000 2.268 82 Q HA 0.140 4.480 4.340 -0.000 0.000 0.289 82 Q C -0.666 175.345 176.000 0.019 0.000 0.893 82 Q CA -0.696 55.126 55.803 0.032 0.000 1.057 82 Q CB 0.578 29.339 28.738 0.038 0.000 1.173 82 Q HN 0.509 nan 8.270 nan 0.000 0.449 83 E N 0.000 120.209 120.200 0.016 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.405 56.400 0.009 0.000 0.976 83 E CB 0.000 29.704 29.700 0.007 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440