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 1xmq_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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 5.547 125.472 119.914 0.019 0.000 2.649 2 V HA 0.618 4.738 4.120 -0.000 0.000 0.292 2 V C -0.738 175.341 176.094 -0.025 0.000 1.055 2 V CA 0.425 62.719 62.300 -0.011 0.000 1.023 2 V CB 1.282 33.108 31.823 0.005 0.000 0.992 2 V HN 0.964 nan 8.190 nan 0.000 0.480 3 K N 5.894 126.255 120.400 -0.064 0.000 2.409 3 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 3 K C -1.401 175.140 176.600 -0.099 0.000 1.036 3 K CA -0.923 55.332 56.287 -0.054 0.000 0.871 3 K CB 2.564 35.047 32.500 -0.028 0.000 1.374 3 K HN 0.577 nan 8.250 nan 0.000 0.459 4 I N 2.744 123.278 120.570 -0.061 0.000 2.411 4 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 4 I C -0.164 175.928 176.117 -0.042 0.000 1.012 4 I CA -0.602 60.654 61.300 -0.073 0.000 1.119 4 I CB 1.174 39.153 38.000 -0.036 0.000 1.261 4 I HN 0.602 nan 8.210 nan 0.000 0.448 5 R N 4.641 125.115 120.500 -0.042 0.000 2.870 5 R HA 0.700 5.040 4.340 -0.000 0.000 0.262 5 R C -1.976 174.330 176.300 0.010 0.000 1.112 5 R CA -1.010 55.080 56.100 -0.017 0.000 0.976 5 R CB 1.273 31.571 30.300 -0.004 0.000 1.261 5 R HN 0.189 nan 8.270 nan 0.000 0.453 6 L N 1.155 122.397 121.223 0.031 0.000 2.275 6 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 6 L C -0.245 176.766 176.870 0.235 0.000 1.046 6 L CA -0.292 54.620 54.840 0.120 0.000 0.805 6 L CB 1.422 43.461 42.059 -0.034 0.000 1.193 6 L HN 0.841 nan 8.230 nan 0.000 0.426 7 A N 4.009 127.021 122.820 0.320 0.000 2.317 7 A HA 0.652 4.972 4.320 -0.000 0.000 0.327 7 A C -0.069 177.687 177.584 0.288 0.000 1.178 7 A CA -0.750 51.447 52.037 0.267 0.000 0.817 7 A CB 0.750 19.923 19.000 0.288 0.000 1.189 7 A HN 0.559 nan 8.150 nan 0.000 0.489 8 R N 2.116 122.633 120.500 0.029 0.000 2.242 8 R HA 0.286 4.626 4.340 -0.000 0.000 0.334 8 R C -1.040 175.040 176.300 -0.367 0.000 1.071 8 R CA 0.276 56.267 56.100 -0.181 0.000 0.922 8 R CB -0.116 30.093 30.300 -0.152 0.000 1.023 8 R HN 0.788 nan 8.270 nan 0.000 0.458 9 F N 0.413 120.313 119.950 -0.082 0.000 2.817 9 F HA 0.203 4.730 4.527 -0.000 0.000 0.333 9 F C 1.773 177.541 175.800 -0.053 0.000 1.085 9 F CA -0.073 57.908 58.000 -0.031 0.000 1.170 9 F CB 0.581 39.592 39.000 0.018 0.000 1.066 9 F HN 0.636 nan 8.300 nan 0.000 0.564 10 G N 0.475 109.318 108.800 0.072 0.000 2.609 10 G HA2 0.271 4.231 3.960 -0.000 0.000 0.167 10 G HA3 0.271 4.231 3.960 -0.000 0.000 0.167 10 G C 0.015 174.922 174.900 0.013 0.000 1.668 10 G CA 0.966 46.111 45.100 0.074 0.000 0.886 10 G HN 0.354 nan 8.290 nan 0.000 0.378 11 S N -2.717 112.981 115.700 -0.003 0.000 2.645 11 S HA 0.310 4.780 4.470 -0.000 0.000 0.268 11 S C -0.870 173.702 174.600 -0.046 0.000 1.110 11 S CA -0.592 57.591 58.200 -0.027 0.000 0.823 11 S CB 1.298 64.489 63.200 -0.015 0.000 1.091 11 S HN 0.704 nan 8.310 nan 0.000 0.466 12 K N 0.840 121.185 120.400 -0.093 0.000 2.473 12 K HA -0.015 4.305 4.320 -0.000 0.000 0.277 12 K C -0.140 176.376 176.600 -0.140 0.000 1.052 12 K CA 0.743 56.905 56.287 -0.208 0.000 1.114 12 K CB -0.356 31.976 32.500 -0.279 0.000 0.869 12 K HN 0.767 nan 8.250 nan 0.000 0.481 13 H N 0.542 119.608 119.070 -0.007 0.000 3.395 13 H HA -0.204 4.352 4.556 -0.000 0.000 0.222 13 H C -0.589 174.739 175.328 -0.000 0.000 1.099 13 H CA 1.389 57.434 56.048 -0.005 0.000 1.182 13 H CB -1.471 28.289 29.762 -0.003 0.000 1.188 13 H HN 0.753 nan 8.280 nan 0.000 0.317 14 N N 0.681 119.440 118.700 0.099 0.000 2.679 14 N HA 0.160 4.900 4.740 -0.000 0.000 0.302 14 N C -2.830 172.756 175.510 0.126 0.000 1.941 14 N CA -1.357 51.760 53.050 0.113 0.000 0.875 14 N CB 0.830 39.387 38.487 0.117 0.000 1.278 14 N HN 0.020 nan 8.380 nan 0.000 0.490 15 P HA 0.093 nan 4.420 nan 0.000 0.265 15 P C -1.014 176.130 177.300 -0.259 0.000 1.193 15 P CA 0.445 63.443 63.100 -0.171 0.000 0.765 15 P CB 0.670 32.248 31.700 -0.204 0.000 0.823 16 H N 1.166 120.037 119.070 -0.331 0.000 3.017 16 H HA 0.417 4.972 4.556 -0.000 0.000 0.340 16 H C -0.684 174.554 175.328 -0.150 0.000 1.014 16 H CA -0.120 55.840 56.048 -0.147 0.000 1.341 16 H CB 0.701 30.448 29.762 -0.026 0.000 1.739 16 H HN 0.301 nan 8.280 nan 0.000 0.506 17 Y N 1.009 121.449 120.300 0.232 0.000 2.534 17 Y HA 0.584 5.134 4.550 -0.000 0.000 0.329 17 Y C 0.445 176.547 175.900 0.336 0.000 1.154 17 Y CA -0.908 57.373 58.100 0.302 0.000 1.192 17 Y CB 1.379 40.012 38.460 0.289 0.000 1.275 17 Y HN 0.302 nan 8.280 nan 0.000 0.491 18 R N 1.695 122.489 120.500 0.489 0.000 2.437 18 R HA 0.489 4.829 4.340 -0.000 0.000 0.310 18 R C -1.238 175.175 176.300 0.187 0.000 0.955 18 R CA -0.730 55.543 56.100 0.287 0.000 0.851 18 R CB 1.478 31.863 30.300 0.142 0.000 1.161 18 R HN 0.626 nan 8.270 nan 0.000 0.446 19 I N 3.914 124.558 120.570 0.123 0.000 2.436 19 I HA 0.104 4.274 4.170 -0.000 0.000 0.289 19 I C -0.218 175.851 176.117 -0.079 0.000 1.083 19 I CA -0.019 61.299 61.300 0.031 0.000 1.372 19 I CB 0.797 38.800 38.000 0.004 0.000 1.408 19 I HN 0.181 nan 8.210 nan 0.000 0.516 20 V N 7.085 126.929 119.914 -0.116 0.000 2.876 20 V HA 0.363 4.483 4.120 -0.000 0.000 0.312 20 V C -0.196 175.768 176.094 -0.217 0.000 1.085 20 V CA -0.806 61.348 62.300 -0.244 0.000 0.945 20 V CB 2.470 34.069 31.823 -0.374 0.000 1.017 20 V HN 0.286 nan 8.190 nan 0.000 0.428 21 V N 2.937 122.665 119.914 -0.310 0.000 2.432 21 V HA 0.716 4.836 4.120 -0.000 0.000 0.275 21 V C 0.236 176.144 176.094 -0.311 0.000 1.043 21 V CA 0.325 62.349 62.300 -0.459 0.000 0.925 21 V CB 1.229 32.438 31.823 -1.025 0.000 0.985 21 V HN 1.066 nan 8.190 nan 0.000 0.466 22 T N 2.603 117.023 114.554 -0.224 0.000 2.718 22 T HA 0.212 4.562 4.350 -0.000 0.000 0.306 22 T C -1.639 173.016 174.700 -0.074 0.000 1.485 22 T CA -0.612 61.428 62.100 -0.099 0.000 0.997 22 T CB 1.841 70.720 68.868 0.017 0.000 1.504 22 T HN 0.747 nan 8.240 nan 0.000 0.497 23 D N 0.815 121.199 120.400 -0.026 0.000 2.345 23 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 23 D C 1.341 177.640 176.300 -0.002 0.000 1.108 23 D CA 0.339 54.333 54.000 -0.010 0.000 0.894 23 D CB 1.739 42.544 40.800 0.007 0.000 1.203 23 D HN 0.687 nan 8.370 nan 0.000 0.430 24 A N 4.744 127.564 122.820 -0.001 0.000 2.032 24 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 24 A C 1.918 179.506 177.584 0.007 0.000 1.165 24 A CA 1.278 53.316 52.037 0.003 0.000 0.645 24 A CB -0.150 18.852 19.000 0.004 0.000 0.807 24 A HN 0.673 nan 8.150 nan 0.000 0.453 25 R N -1.303 119.203 120.500 0.009 0.000 2.317 25 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 25 R C 0.958 177.265 176.300 0.012 0.000 0.914 25 R CA -0.148 55.958 56.100 0.010 0.000 1.060 25 R CB 0.062 30.368 30.300 0.010 0.000 1.015 25 R HN 0.430 nan 8.270 nan 0.000 0.498 26 R N 1.518 122.027 120.500 0.016 0.000 2.528 26 R HA 0.159 4.499 4.340 -0.000 0.000 0.271 26 R C -0.267 176.044 176.300 0.019 0.000 1.056 26 R CA -0.502 55.609 56.100 0.018 0.000 1.117 26 R CB 0.747 31.063 30.300 0.026 0.000 1.085 26 R HN -0.120 nan 8.270 nan 0.000 0.530 27 K N 1.625 122.033 120.400 0.014 0.000 2.552 27 K HA -0.198 4.122 4.320 -0.000 0.000 0.276 27 K C 1.162 177.773 176.600 0.018 0.000 0.960 27 K CA 0.527 56.819 56.287 0.008 0.000 0.961 27 K CB 0.306 32.805 32.500 -0.002 0.000 0.902 27 K HN 0.568 nan 8.250 nan 0.000 0.515 28 R N 1.248 121.754 120.500 0.011 0.000 2.105 28 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 28 R C 0.109 176.421 176.300 0.020 0.000 1.135 28 R CA 2.033 58.147 56.100 0.023 0.000 0.967 28 R CB 0.153 30.464 30.300 0.019 0.000 0.861 28 R HN 0.560 nan 8.270 nan 0.000 0.442 29 D N 0.030 120.415 120.400 -0.026 0.000 2.525 29 D HA 0.197 4.837 4.640 -0.000 0.000 0.229 29 D C 0.228 176.522 176.300 -0.010 0.000 1.202 29 D CA 0.230 54.182 54.000 -0.079 0.000 0.828 29 D CB 0.787 41.448 40.800 -0.231 0.000 1.008 29 D HN 0.407 nan 8.370 nan 0.000 0.493 30 G N 0.217 109.038 108.800 0.037 0.000 2.485 30 G HA2 0.057 4.017 3.960 -0.000 0.000 0.260 30 G HA3 0.057 4.017 3.960 -0.000 0.000 0.260 30 G C 0.016 174.933 174.900 0.029 0.000 1.459 30 G CA -0.634 44.482 45.100 0.027 0.000 1.060 30 G HN 0.075 nan 8.290 nan 0.000 0.546 31 K N 0.715 121.105 120.400 -0.017 0.000 2.315 31 K HA 0.226 4.546 4.320 -0.000 0.000 0.291 31 K C -0.485 176.104 176.600 -0.019 0.000 1.074 31 K CA -0.325 55.905 56.287 -0.095 0.000 0.936 31 K CB -0.142 32.313 32.500 -0.074 0.000 1.049 31 K HN 0.479 nan 8.250 nan 0.000 0.471 32 Y N 1.868 122.191 120.300 0.038 0.000 2.334 32 Y HA 0.293 4.843 4.550 -0.000 0.000 0.325 32 Y C 0.906 176.797 175.900 -0.015 0.000 1.308 32 Y CA -1.048 57.054 58.100 0.003 0.000 1.389 32 Y CB 0.432 38.904 38.460 0.020 0.000 1.328 32 Y HN 0.323 nan 8.280 nan 0.000 0.532 33 I N -0.367 120.320 120.570 0.194 0.000 2.852 33 I HA 0.093 4.263 4.170 -0.000 0.000 0.264 33 I C 0.310 176.530 176.117 0.173 0.000 1.179 33 I CA 0.952 62.308 61.300 0.093 0.000 1.480 33 I CB 0.179 38.116 38.000 -0.106 0.000 1.111 33 I HN 0.772 nan 8.210 nan 0.000 0.441 34 E N 0.563 120.876 120.200 0.189 0.000 2.389 34 E HA 0.195 4.545 4.350 -0.000 0.000 0.281 34 E C -1.334 175.256 176.600 -0.016 0.000 1.072 34 E CA -0.696 55.813 56.400 0.182 0.000 0.845 34 E CB 1.538 31.366 29.700 0.214 0.000 1.239 34 E HN -0.095 nan 8.360 nan 0.000 0.434 35 K N 3.826 124.224 120.400 -0.003 0.000 2.159 35 K HA 0.439 4.759 4.320 -0.000 0.000 0.266 35 K C 0.497 177.084 176.600 -0.022 0.000 0.975 35 K CA -0.315 55.872 56.287 -0.165 0.000 0.865 35 K CB 0.678 33.119 32.500 -0.097 0.000 1.087 35 K HN 0.546 nan 8.250 nan 0.000 0.446 36 I N -0.228 120.319 120.570 -0.038 0.000 4.225 36 I HA 0.463 4.633 4.170 -0.000 0.000 0.327 36 I C 0.333 176.442 176.117 -0.012 0.000 1.422 36 I CA -0.608 60.702 61.300 0.016 0.000 1.150 36 I CB 1.057 39.083 38.000 0.044 0.000 1.192 36 I HN 0.714 nan 8.210 nan 0.000 0.440 37 G N 1.197 109.995 108.800 -0.003 0.000 2.336 37 G HA2 0.446 4.406 3.960 -0.000 0.000 0.286 37 G HA3 0.446 4.406 3.960 -0.000 0.000 0.286 37 G C -1.960 173.000 174.900 0.100 0.000 1.269 37 G CA -0.077 44.990 45.100 -0.055 0.000 0.873 37 G HN 0.385 nan 8.290 nan 0.000 0.494 38 Y N -2.548 117.797 120.300 0.075 0.000 2.741 38 Y HA 0.816 5.366 4.550 -0.000 0.000 0.339 38 Y C -1.644 174.421 175.900 0.276 0.000 1.226 38 Y CA -1.974 56.218 58.100 0.153 0.000 1.072 38 Y CB 1.279 39.805 38.460 0.110 0.000 1.331 38 Y HN 1.578 nan 8.280 nan 0.000 0.453 39 Y N 1.155 121.709 120.300 0.422 0.000 2.480 39 Y HA 0.537 5.087 4.550 -0.000 0.000 0.329 39 Y C -2.362 173.761 175.900 0.372 0.000 1.127 39 Y CA -1.584 56.726 58.100 0.351 0.000 1.037 39 Y CB 2.114 40.721 38.460 0.245 0.000 1.320 39 Y HN 0.844 nan 8.280 nan 0.000 0.446 40 D N 7.716 128.061 120.400 -0.092 0.000 2.454 40 D HA 0.448 5.088 4.640 -0.000 0.000 0.247 40 D C -2.361 173.581 176.300 -0.597 0.000 1.129 40 D CA -2.612 51.149 54.000 -0.399 0.000 0.877 40 D CB 2.227 42.960 40.800 -0.113 0.000 1.082 40 D HN 0.333 nan 8.370 nan 0.000 0.537 41 P HA -0.120 nan 4.420 nan 0.000 0.216 41 P C 0.708 177.820 177.300 -0.314 0.000 1.150 41 P CA 1.129 63.924 63.100 -0.509 0.000 0.843 41 P CB 0.214 31.783 31.700 -0.218 0.000 0.787 42 R N -0.662 119.662 120.500 -0.293 0.000 2.335 42 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 42 R C 0.021 176.160 176.300 -0.270 0.000 0.940 42 R CA -0.125 55.836 56.100 -0.232 0.000 1.086 42 R CB -0.488 29.720 30.300 -0.153 0.000 1.073 42 R HN 0.068 nan 8.270 nan 0.000 0.504 43 K N 0.855 121.027 120.400 -0.379 0.000 4.444 43 K HA -0.178 4.142 4.320 -0.000 0.000 0.281 43 K C 0.640 177.172 176.600 -0.113 0.000 0.817 43 K CA 1.184 57.209 56.287 -0.436 0.000 0.793 43 K CB -1.476 30.340 32.500 -1.140 0.000 1.784 43 K HN 0.384 nan 8.250 nan 0.000 0.424 44 T N -2.969 111.599 114.554 0.022 0.000 3.107 44 T HA 0.062 4.412 4.350 -0.000 0.000 0.249 44 T C 0.693 175.465 174.700 0.121 0.000 1.096 44 T CA 0.396 62.531 62.100 0.058 0.000 1.012 44 T CB -0.036 68.876 68.868 0.073 0.000 0.977 44 T HN 0.581 nan 8.240 nan 0.000 0.527 45 T N -1.714 112.964 114.554 0.206 0.000 2.853 45 T HA 0.490 4.840 4.350 -0.000 0.000 0.311 45 T C -2.900 171.990 174.700 0.317 0.000 1.307 45 T CA -1.499 60.728 62.100 0.212 0.000 1.019 45 T CB 1.970 70.948 68.868 0.182 0.000 1.264 45 T HN -0.224 nan 8.240 nan 0.000 0.497 46 P HA 0.183 nan 4.420 nan 0.000 0.259 46 P C -0.255 177.106 177.300 0.101 0.000 1.307 46 P CA 0.652 63.870 63.100 0.197 0.000 0.768 46 P CB -0.123 31.648 31.700 0.118 0.000 1.199 47 D N 0.193 120.677 120.400 0.140 0.000 2.997 47 D HA 0.042 4.682 4.640 -0.000 0.000 0.362 47 D C 0.648 177.047 176.300 0.165 0.000 1.298 47 D CA -0.603 53.433 54.000 0.059 0.000 0.756 47 D CB -0.246 40.630 40.800 0.127 0.000 1.216 47 D HN 0.145 nan 8.370 nan 0.000 0.496 48 W N 1.439 122.834 121.300 0.158 0.000 3.345 48 W HA 0.414 5.074 4.660 -0.000 0.000 0.282 48 W C -0.728 175.933 176.519 0.236 0.000 1.302 48 W CA -0.463 56.992 57.345 0.183 0.000 1.724 48 W CB -0.106 29.419 29.460 0.108 0.000 1.104 48 W HN 0.089 nan 8.180 nan 0.000 0.694 49 L N 1.703 122.812 121.223 -0.191 0.000 2.641 49 L HA 0.487 4.827 4.340 -0.000 0.000 0.261 49 L C -1.146 175.469 176.870 -0.425 0.000 0.926 49 L CA -0.860 53.839 54.840 -0.234 0.000 0.917 49 L CB 1.739 43.552 42.059 -0.409 0.000 1.361 49 L HN -0.007 nan 8.230 nan 0.000 0.417 50 K N 3.971 124.020 120.400 -0.585 0.000 2.527 50 K HA 0.904 5.224 4.320 -0.000 0.000 0.260 50 K C -2.172 174.156 176.600 -0.454 0.000 0.937 50 K CA -0.619 55.316 56.287 -0.586 0.000 0.826 50 K CB 2.467 34.446 32.500 -0.868 0.000 1.359 50 K HN 0.463 nan 8.250 nan 0.000 0.434 51 V N 1.363 121.110 119.914 -0.279 0.000 3.147 51 V HA 0.269 4.389 4.120 -0.000 0.000 0.306 51 V C -1.436 174.584 176.094 -0.122 0.000 1.209 51 V CA -0.839 61.351 62.300 -0.184 0.000 1.023 51 V CB 2.050 33.775 31.823 -0.163 0.000 1.059 51 V HN 0.917 nan 8.190 nan 0.000 0.435 52 D N 1.652 122.008 120.400 -0.072 0.000 2.622 52 D HA 0.181 4.821 4.640 -0.000 0.000 0.262 52 D C 1.260 177.539 176.300 -0.036 0.000 1.189 52 D CA 0.077 54.055 54.000 -0.037 0.000 0.985 52 D CB 1.210 42.014 40.800 0.008 0.000 0.994 52 D HN 0.459 nan 8.370 nan 0.000 0.513 53 V N 1.401 121.274 119.914 -0.070 0.000 2.311 53 V HA -0.321 3.799 4.120 -0.000 0.000 0.256 53 V C 2.074 178.139 176.094 -0.049 0.000 1.077 53 V CA 2.257 64.505 62.300 -0.086 0.000 1.067 53 V CB -0.697 31.067 31.823 -0.100 0.000 0.659 53 V HN 0.326 nan 8.190 nan 0.000 0.451 54 E N 1.117 121.300 120.200 -0.029 0.000 2.049 54 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 54 E C 2.331 178.946 176.600 0.025 0.000 1.007 54 E CA 2.068 58.461 56.400 -0.011 0.000 0.809 54 E CB -0.464 29.226 29.700 -0.016 0.000 0.749 54 E HN 0.613 nan 8.360 nan 0.000 0.450 55 R N 0.066 120.597 120.500 0.052 0.000 2.066 55 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 55 R C 2.374 178.803 176.300 0.215 0.000 1.131 55 R CA 1.094 57.278 56.100 0.140 0.000 0.955 55 R CB -0.996 29.404 30.300 0.167 0.000 0.851 55 R HN 0.314 nan 8.270 nan 0.000 0.432 56 A N 1.802 124.698 122.820 0.127 0.000 1.884 56 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 56 A C 2.261 179.893 177.584 0.080 0.000 1.197 56 A CA 1.862 53.956 52.037 0.096 0.000 0.637 56 A CB -0.585 18.384 19.000 -0.050 0.000 0.827 56 A HN 0.292 nan 8.150 nan 0.000 0.450 57 R N -2.319 118.189 120.500 0.013 0.000 2.105 57 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 57 R C 2.164 178.476 176.300 0.020 0.000 1.135 57 R CA 1.626 57.723 56.100 -0.004 0.000 0.967 57 R CB -0.586 29.700 30.300 -0.023 0.000 0.861 57 R HN 0.789 nan 8.270 nan 0.000 0.442 58 Y N 0.213 120.461 120.300 -0.086 0.000 2.049 58 Y HA -0.340 4.210 4.550 -0.000 0.000 0.277 58 Y C 1.893 177.650 175.900 -0.237 0.000 1.143 58 Y CA 1.769 59.740 58.100 -0.216 0.000 1.115 58 Y CB -0.403 37.832 38.460 -0.375 0.000 0.975 58 Y HN 0.030 nan 8.280 nan 0.000 0.487 59 W N 0.606 121.736 121.300 -0.284 0.000 2.338 59 W HA -0.229 4.430 4.660 -0.000 0.000 0.304 59 W C 2.375 178.750 176.519 -0.240 0.000 1.212 59 W CA 1.394 58.529 57.345 -0.349 0.000 1.264 59 W CB -0.667 28.734 29.460 -0.098 0.000 1.142 59 W HN 0.123 nan 8.180 nan 0.000 0.512 60 L N 0.444 121.708 121.223 0.069 0.000 2.127 60 L HA -0.263 4.077 4.340 -0.000 0.000 0.211 60 L C 2.646 179.502 176.870 -0.024 0.000 1.089 60 L CA 1.802 56.673 54.840 0.052 0.000 0.757 60 L CB -1.050 41.054 42.059 0.075 0.000 0.899 60 L HN 0.100 nan 8.230 nan 0.000 0.434 61 S N -0.539 115.091 115.700 -0.117 0.000 2.453 61 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 61 S C 1.381 175.876 174.600 -0.176 0.000 1.005 61 S CA 0.737 58.861 58.200 -0.128 0.000 0.949 61 S CB -0.241 62.884 63.200 -0.126 0.000 0.774 61 S HN 0.322 nan 8.310 nan 0.000 0.510 62 V N -2.746 116.999 119.914 -0.282 0.000 3.271 62 V HA 0.773 4.893 4.120 -0.000 0.000 0.327 62 V C 1.275 177.333 176.094 -0.060 0.000 1.389 62 V CA -0.063 62.105 62.300 -0.218 0.000 1.156 62 V CB -0.777 30.804 31.823 -0.403 0.000 1.103 62 V HN 0.674 nan 8.190 nan 0.000 0.453 63 G N -0.212 108.577 108.800 -0.018 0.000 2.179 63 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.220 63 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.220 63 G C 0.467 175.406 174.900 0.065 0.000 0.990 63 G CA 0.020 45.137 45.100 0.030 0.000 0.646 63 G HN 1.613 nan 8.290 nan 0.000 0.517 64 A N -0.296 122.591 122.820 0.111 0.000 2.498 64 A HA 0.606 4.926 4.320 -0.000 0.000 0.239 64 A C 0.361 177.986 177.584 0.069 0.000 1.068 64 A CA 0.933 53.033 52.037 0.106 0.000 0.766 64 A CB 0.468 19.566 19.000 0.164 0.000 1.003 64 A HN 0.580 nan 8.150 nan 0.000 0.497 65 Q N 2.033 121.857 119.800 0.041 0.000 2.322 65 Q HA 0.503 4.843 4.340 -0.000 0.000 0.265 65 Q C -2.510 173.507 176.000 0.028 0.000 0.985 65 Q CA -1.811 54.014 55.803 0.036 0.000 0.849 65 Q CB 2.353 31.104 28.738 0.021 0.000 1.274 65 Q HN 0.580 nan 8.270 nan 0.000 0.449 66 P HA 0.197 nan 4.420 nan 0.000 0.282 66 P C -0.523 176.786 177.300 0.014 0.000 1.259 66 P CA -0.405 62.715 63.100 0.034 0.000 0.826 66 P CB 1.315 33.063 31.700 0.080 0.000 1.064 67 T N 0.991 115.545 114.554 -0.001 0.000 2.652 67 T HA 0.014 4.364 4.350 -0.000 0.000 0.319 67 T C 1.041 175.732 174.700 -0.015 0.000 1.029 67 T CA 0.342 62.435 62.100 -0.012 0.000 0.990 67 T CB -0.140 68.714 68.868 -0.024 0.000 1.098 67 T HN 0.376 nan 8.240 nan 0.000 0.520 68 D N 0.373 120.758 120.400 -0.024 0.000 2.091 68 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 68 D C 2.318 178.595 176.300 -0.038 0.000 0.980 68 D CA 1.300 55.282 54.000 -0.029 0.000 0.831 68 D CB -0.478 40.305 40.800 -0.029 0.000 0.987 68 D HN 0.450 nan 8.370 nan 0.000 0.460 69 T N 0.409 114.929 114.554 -0.057 0.000 2.746 69 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 69 T C 1.990 176.629 174.700 -0.102 0.000 1.039 69 T CA 1.310 63.354 62.100 -0.093 0.000 1.142 69 T CB -0.454 68.336 68.868 -0.130 0.000 0.866 69 T HN 0.177 nan 8.240 nan 0.000 0.444 70 A N 2.095 124.872 122.820 -0.071 0.000 1.859 70 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 70 A C 2.285 179.864 177.584 -0.008 0.000 1.198 70 A CA 2.276 54.283 52.037 -0.051 0.000 0.629 70 A CB -0.774 18.213 19.000 -0.022 0.000 0.830 70 A HN 0.470 nan 8.150 nan 0.000 0.446 71 R N -0.693 119.829 120.500 0.037 0.000 2.080 71 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 71 R C 2.483 178.850 176.300 0.111 0.000 1.137 71 R CA 1.852 58.029 56.100 0.129 0.000 0.943 71 R CB -0.403 29.934 30.300 0.062 0.000 0.846 71 R HN 0.559 nan 8.270 nan 0.000 0.431 72 R N 0.428 120.938 120.500 0.017 0.000 2.136 72 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 72 R C 2.359 178.651 176.300 -0.014 0.000 1.131 72 R CA 2.412 58.509 56.100 -0.005 0.000 0.937 72 R CB -0.531 29.740 30.300 -0.048 0.000 0.863 72 R HN 0.331 nan 8.270 nan 0.000 0.435 73 L N 0.468 121.638 121.223 -0.089 0.000 1.976 73 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 73 L C 2.650 179.473 176.870 -0.079 0.000 1.071 73 L CA 1.265 56.019 54.840 -0.143 0.000 0.746 73 L CB -0.606 41.287 42.059 -0.276 0.000 0.890 73 L HN 0.312 nan 8.230 nan 0.000 0.432 74 L N -0.388 120.808 121.223 -0.045 0.000 2.051 74 L HA -0.300 4.040 4.340 -0.000 0.000 0.214 74 L C 2.890 179.723 176.870 -0.061 0.000 1.076 74 L CA 1.465 56.255 54.840 -0.084 0.000 0.758 74 L CB -0.581 41.421 42.059 -0.095 0.000 0.890 74 L HN 0.321 nan 8.230 nan 0.000 0.433 75 R N -0.182 120.421 120.500 0.171 0.000 2.080 75 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 75 R C 2.384 178.727 176.300 0.072 0.000 1.137 75 R CA 1.711 57.965 56.100 0.258 0.000 0.943 75 R CB -0.180 30.288 30.300 0.279 0.000 0.846 75 R HN 0.411 nan 8.270 nan 0.000 0.431 76 Q N -0.539 119.275 119.800 0.023 0.000 2.096 76 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 76 Q C 1.820 177.784 176.000 -0.060 0.000 0.993 76 Q CA 1.876 57.670 55.803 -0.015 0.000 0.862 76 Q CB -0.206 28.514 28.738 -0.030 0.000 0.915 76 Q HN 0.452 nan 8.270 nan 0.000 0.416 77 A N 0.036 122.796 122.820 -0.099 0.000 2.264 77 A HA 0.169 4.489 4.320 -0.000 0.000 0.207 77 A C 1.200 178.716 177.584 -0.112 0.000 1.196 77 A CA 0.840 52.800 52.037 -0.129 0.000 0.778 77 A CB -0.682 18.223 19.000 -0.159 0.000 0.779 77 A HN 0.518 nan 8.150 nan 0.000 0.483 78 G N -1.385 107.367 108.800 -0.081 0.000 2.298 78 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.287 78 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.287 78 G C 0.600 175.420 174.900 -0.133 0.000 1.075 78 G CA 0.279 45.340 45.100 -0.065 0.000 0.960 78 G HN 0.672 nan 8.290 nan 0.000 0.502 79 V N -1.253 118.494 119.914 -0.278 0.000 2.591 79 V HA 0.080 4.200 4.120 -0.000 0.000 0.249 79 V C 2.095 177.872 176.094 -0.529 0.000 1.053 79 V CA 2.144 64.141 62.300 -0.505 0.000 1.068 79 V CB -0.465 30.850 31.823 -0.846 0.000 0.689 79 V HN 0.500 nan 8.190 nan 0.000 0.462 80 F N -0.933 119.007 119.950 -0.016 0.000 2.704 80 F HA 0.362 4.889 4.527 -0.000 0.000 0.304 80 F C 1.260 177.052 175.800 -0.013 0.000 1.094 80 F CA -0.565 57.427 58.000 -0.013 0.000 1.275 80 F CB -0.011 38.981 39.000 -0.014 0.000 1.073 80 F HN -0.163 nan 8.300 nan 0.000 0.586 81 R N 3.038 123.613 120.500 0.126 0.000 2.507 81 R HA -0.044 4.296 4.340 -0.000 0.000 0.341 81 R C 1.181 177.510 176.300 0.047 0.000 0.960 81 R CA 0.160 56.305 56.100 0.075 0.000 1.032 81 R CB 0.288 30.610 30.300 0.037 0.000 0.933 81 R HN 0.509 nan 8.270 nan 0.000 0.418 82 Q N 2.408 122.239 119.800 0.051 0.000 2.297 82 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 82 Q C -0.045 175.967 176.000 0.020 0.000 0.931 82 Q CA -0.296 55.527 55.803 0.034 0.000 0.885 82 Q CB 0.085 28.846 28.738 0.038 0.000 0.991 82 Q HN 0.500 nan 8.270 nan 0.000 0.498 83 E N 0.000 120.212 120.200 0.020 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.013 0.000 0.976 83 E CB 0.000 29.707 29.700 0.012 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440