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 1hnw_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEAREGA 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 V N 5.850 125.761 119.914 -0.005 0.000 2.694 2 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 2 V C -0.337 175.731 176.094 -0.045 0.000 1.054 2 V CA 0.994 63.269 62.300 -0.041 0.000 1.161 2 V CB 0.777 32.564 31.823 -0.061 0.000 0.916 2 V HN 0.965 nan 8.190 nan 0.000 0.490 3 K N 5.503 125.862 120.400 -0.069 0.000 2.349 3 K HA 0.656 4.976 4.320 -0.000 0.000 0.243 3 K C -1.246 175.300 176.600 -0.090 0.000 1.058 3 K CA -0.968 55.288 56.287 -0.052 0.000 0.871 3 K CB 2.267 34.752 32.500 -0.025 0.000 1.337 3 K HN 0.577 nan 8.250 nan 0.000 0.469 4 I N 2.551 123.091 120.570 -0.052 0.000 2.439 4 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 4 I C -0.307 175.795 176.117 -0.025 0.000 1.023 4 I CA -0.467 60.797 61.300 -0.060 0.000 1.100 4 I CB 1.344 39.330 38.000 -0.023 0.000 1.238 4 I HN 0.626 nan 8.210 nan 0.000 0.445 5 R N 4.634 125.121 120.500 -0.022 0.000 2.909 5 R HA 0.681 5.021 4.340 -0.000 0.000 0.262 5 R C -1.995 174.334 176.300 0.048 0.000 1.095 5 R CA -0.979 55.129 56.100 0.012 0.000 0.965 5 R CB 1.145 31.459 30.300 0.022 0.000 1.300 5 R HN 0.200 nan 8.270 nan 0.000 0.442 6 L N 0.747 122.028 121.223 0.096 0.000 2.357 6 L HA 0.693 5.033 4.340 -0.000 0.000 0.273 6 L C -0.437 176.596 176.870 0.272 0.000 1.080 6 L CA -0.178 54.793 54.840 0.218 0.000 0.803 6 L CB 1.711 43.898 42.059 0.214 0.000 1.174 6 L HN 0.848 nan 8.230 nan 0.000 0.443 7 A N 3.111 126.127 122.820 0.326 0.000 2.353 7 A HA 0.572 4.892 4.320 -0.000 0.000 0.299 7 A C -0.351 177.296 177.584 0.105 0.000 1.089 7 A CA -0.767 51.390 52.037 0.200 0.000 0.736 7 A CB 0.797 19.937 19.000 0.233 0.000 1.195 7 A HN 0.552 nan 8.150 nan 0.000 0.447 8 R N 1.604 122.020 120.500 -0.139 0.000 2.484 8 R HA 0.209 4.549 4.340 -0.000 0.000 0.293 8 R C -0.894 175.145 176.300 -0.435 0.000 1.023 8 R CA 0.650 56.509 56.100 -0.402 0.000 1.037 8 R CB 0.022 30.127 30.300 -0.325 0.000 0.951 8 R HN 0.763 nan 8.270 nan 0.000 0.418 9 F N 0.354 120.192 119.950 -0.187 0.000 2.974 9 F HA 0.180 4.707 4.527 -0.000 0.000 0.357 9 F C 1.540 177.295 175.800 -0.076 0.000 1.114 9 F CA 0.069 58.024 58.000 -0.076 0.000 1.099 9 F CB 0.444 39.437 39.000 -0.011 0.000 1.205 9 F HN 0.699 nan 8.300 nan 0.000 0.535 10 G N 0.640 109.471 108.800 0.052 0.000 2.620 10 G HA2 0.308 4.268 3.960 -0.000 0.000 0.180 10 G HA3 0.308 4.268 3.960 -0.000 0.000 0.180 10 G C -0.023 174.880 174.900 0.005 0.000 1.545 10 G CA 1.076 46.218 45.100 0.070 0.000 0.866 10 G HN 0.399 nan 8.290 nan 0.000 0.432 11 S N -3.106 112.587 115.700 -0.010 0.000 2.701 11 S HA 0.253 4.722 4.470 -0.000 0.000 0.267 11 S C -0.992 173.578 174.600 -0.050 0.000 1.034 11 S CA -0.862 57.317 58.200 -0.035 0.000 0.867 11 S CB 0.994 64.181 63.200 -0.022 0.000 1.123 11 S HN 0.550 nan 8.310 nan 0.000 0.470 12 K N 1.174 121.518 120.400 -0.093 0.000 2.477 12 K HA -0.053 4.267 4.320 -0.000 0.000 0.275 12 K C 0.149 176.674 176.600 -0.124 0.000 1.054 12 K CA 0.931 57.091 56.287 -0.212 0.000 1.135 12 K CB -0.309 32.051 32.500 -0.234 0.000 0.854 12 K HN 0.751 nan 8.250 nan 0.000 0.484 13 H N -0.158 118.918 119.070 0.009 0.000 3.612 13 H HA -0.233 4.323 4.556 -0.000 0.000 0.212 13 H C -0.194 175.150 175.328 0.026 0.000 1.041 13 H CA 1.409 57.465 56.048 0.014 0.000 1.205 13 H CB -1.115 28.653 29.762 0.009 0.000 1.159 13 H HN 0.609 nan 8.280 nan 0.000 0.323 14 N N 1.062 119.832 118.700 0.116 0.000 2.757 14 N HA 0.165 4.905 4.740 -0.000 0.000 0.296 14 N C -2.790 172.832 175.510 0.187 0.000 1.874 14 N CA -1.407 51.730 53.050 0.145 0.000 0.885 14 N CB 0.849 39.409 38.487 0.121 0.000 1.242 14 N HN 0.051 nan 8.380 nan 0.000 0.488 15 P HA 0.146 nan 4.420 nan 0.000 0.271 15 P C -1.081 176.200 177.300 -0.031 0.000 1.220 15 P CA 0.215 63.309 63.100 -0.009 0.000 0.768 15 P CB 0.806 32.499 31.700 -0.012 0.000 0.848 16 H N 1.669 120.618 119.070 -0.202 0.000 2.934 16 H HA 0.411 4.967 4.556 -0.000 0.000 0.340 16 H C -0.551 174.725 175.328 -0.085 0.000 1.008 16 H CA -0.136 55.889 56.048 -0.039 0.000 1.317 16 H CB 0.621 30.403 29.762 0.034 0.000 1.670 16 H HN 0.294 nan 8.280 nan 0.000 0.516 17 Y N 1.074 121.488 120.300 0.191 0.000 2.453 17 Y HA 0.535 5.085 4.550 -0.000 0.000 0.326 17 Y C 0.545 176.623 175.900 0.297 0.000 1.186 17 Y CA -0.832 57.421 58.100 0.255 0.000 1.200 17 Y CB 1.233 39.829 38.460 0.226 0.000 1.247 17 Y HN 0.325 nan 8.280 nan 0.000 0.482 18 R N 2.238 122.997 120.500 0.432 0.000 2.320 18 R HA 0.425 4.765 4.340 -0.000 0.000 0.319 18 R C -1.137 175.248 176.300 0.141 0.000 0.969 18 R CA -0.509 55.739 56.100 0.248 0.000 0.857 18 R CB 0.851 31.232 30.300 0.134 0.000 1.160 18 R HN 0.652 nan 8.270 nan 0.000 0.491 19 I N 3.519 124.164 120.570 0.126 0.000 2.662 19 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 19 I C 0.077 176.151 176.117 -0.071 0.000 1.161 19 I CA 0.549 61.874 61.300 0.041 0.000 1.415 19 I CB 0.484 38.498 38.000 0.024 0.000 1.385 19 I HN 0.193 nan 8.210 nan 0.000 0.552 20 V N 7.303 127.150 119.914 -0.111 0.000 2.932 20 V HA 0.332 4.452 4.120 -0.000 0.000 0.307 20 V C -0.264 175.715 176.094 -0.192 0.000 1.147 20 V CA -0.664 61.495 62.300 -0.234 0.000 0.951 20 V CB 2.824 34.392 31.823 -0.427 0.000 1.031 20 V HN 0.344 nan 8.190 nan 0.000 0.426 21 V N 3.533 123.282 119.914 -0.274 0.000 2.607 21 V HA 0.773 4.893 4.120 -0.000 0.000 0.289 21 V C 0.223 176.167 176.094 -0.250 0.000 1.053 21 V CA 0.229 62.272 62.300 -0.428 0.000 0.996 21 V CB 1.529 32.739 31.823 -1.021 0.000 0.995 21 V HN 1.025 nan 8.190 nan 0.000 0.476 22 T N 2.225 116.657 114.554 -0.204 0.000 2.907 22 T HA 0.153 4.503 4.350 -0.000 0.000 0.344 22 T C -1.294 173.362 174.700 -0.074 0.000 1.675 22 T CA -0.679 61.377 62.100 -0.073 0.000 1.076 22 T CB 1.565 70.453 68.868 0.035 0.000 1.483 22 T HN 0.923 nan 8.240 nan 0.000 0.487 23 D N 1.622 122.000 120.400 -0.038 0.000 2.382 23 D HA 0.271 4.911 4.640 -0.000 0.000 0.240 23 D C 1.019 177.312 176.300 -0.012 0.000 1.146 23 D CA 0.198 54.183 54.000 -0.024 0.000 0.897 23 D CB 1.378 42.174 40.800 -0.005 0.000 1.197 23 D HN 0.710 nan 8.370 nan 0.000 0.432 24 A N 3.457 126.271 122.820 -0.009 0.000 2.268 24 A HA 0.000 4.320 4.320 -0.000 0.000 0.221 24 A C 1.308 178.894 177.584 0.004 0.000 1.287 24 A CA 0.261 52.296 52.037 -0.002 0.000 0.902 24 A CB -0.209 18.790 19.000 -0.001 0.000 0.877 24 A HN 0.581 nan 8.150 nan 0.000 0.487 25 R N -1.105 119.398 120.500 0.005 0.000 2.531 25 R HA 0.189 4.529 4.340 -0.000 0.000 0.316 25 R C 0.318 176.623 176.300 0.008 0.000 0.955 25 R CA -0.350 55.754 56.100 0.007 0.000 1.120 25 R CB 0.642 30.945 30.300 0.006 0.000 1.361 25 R HN 0.282 nan 8.270 nan 0.000 0.534 26 R N 1.807 122.315 120.500 0.012 0.000 2.577 26 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 26 R C -0.047 176.262 176.300 0.014 0.000 1.084 26 R CA -0.313 55.795 56.100 0.014 0.000 1.163 26 R CB 0.697 31.011 30.300 0.023 0.000 1.100 26 R HN -0.064 nan 8.270 nan 0.000 0.547 27 K N 1.451 121.855 120.400 0.007 0.000 2.455 27 K HA -0.112 4.208 4.320 -0.000 0.000 0.269 27 K C 1.286 177.892 176.600 0.009 0.000 0.972 27 K CA 0.320 56.607 56.287 -0.001 0.000 0.938 27 K CB 0.350 32.841 32.500 -0.015 0.000 0.931 27 K HN 0.615 nan 8.250 nan 0.000 0.507 28 R N 0.416 120.918 120.500 0.003 0.000 2.285 28 R HA -0.106 4.234 4.340 -0.000 0.000 0.213 28 R C -0.206 176.094 176.300 -0.000 0.000 1.068 28 R CA 1.454 57.565 56.100 0.018 0.000 1.004 28 R CB 0.044 30.358 30.300 0.024 0.000 0.873 28 R HN 0.491 nan 8.270 nan 0.000 0.467 29 D N 0.213 120.583 120.400 -0.050 0.000 2.479 29 D HA 0.182 4.822 4.640 -0.000 0.000 0.218 29 D C 0.476 176.751 176.300 -0.042 0.000 1.177 29 D CA 0.214 54.135 54.000 -0.131 0.000 0.830 29 D CB 0.961 41.605 40.800 -0.260 0.000 1.014 29 D HN 0.389 nan 8.370 nan 0.000 0.503 30 G N 0.231 109.039 108.800 0.013 0.000 2.508 30 G HA2 0.117 4.077 3.960 -0.000 0.000 0.278 30 G HA3 0.117 4.077 3.960 -0.000 0.000 0.278 30 G C -0.029 174.888 174.900 0.027 0.000 1.389 30 G CA -0.677 44.431 45.100 0.012 0.000 1.050 30 G HN 0.053 nan 8.290 nan 0.000 0.522 31 K N 0.199 120.578 120.400 -0.035 0.000 2.419 31 K HA 0.115 4.435 4.320 -0.000 0.000 0.282 31 K C -0.656 175.908 176.600 -0.059 0.000 1.056 31 K CA -0.071 56.140 56.287 -0.126 0.000 1.035 31 K CB -0.159 32.281 32.500 -0.099 0.000 0.921 31 K HN 0.473 nan 8.250 nan 0.000 0.472 32 Y N 2.067 122.391 120.300 0.040 0.000 2.453 32 Y HA 0.333 4.883 4.550 -0.000 0.000 0.326 32 Y C 0.884 176.777 175.900 -0.011 0.000 1.186 32 Y CA -1.253 56.851 58.100 0.007 0.000 1.200 32 Y CB 0.501 38.975 38.460 0.023 0.000 1.247 32 Y HN 0.369 nan 8.280 nan 0.000 0.482 33 I N 0.229 120.892 120.570 0.156 0.000 2.493 33 I HA -0.068 4.102 4.170 -0.000 0.000 0.254 33 I C 0.484 176.703 176.117 0.170 0.000 1.160 33 I CA 1.456 62.799 61.300 0.072 0.000 1.445 33 I CB -0.040 37.885 38.000 -0.125 0.000 1.086 33 I HN 0.810 nan 8.210 nan 0.000 0.433 34 E N 0.351 120.702 120.200 0.252 0.000 2.470 34 E HA 0.143 4.493 4.350 -0.000 0.000 0.287 34 E C -1.291 175.370 176.600 0.102 0.000 1.126 34 E CA -0.698 55.862 56.400 0.267 0.000 0.902 34 E CB 1.027 30.902 29.700 0.293 0.000 1.196 34 E HN -0.040 nan 8.360 nan 0.000 0.430 35 K N 4.101 124.554 120.400 0.088 0.000 2.156 35 K HA 0.461 4.781 4.320 -0.000 0.000 0.271 35 K C 0.615 177.229 176.600 0.024 0.000 0.995 35 K CA -0.264 55.956 56.287 -0.112 0.000 0.890 35 K CB 0.689 33.150 32.500 -0.065 0.000 1.073 35 K HN 0.545 nan 8.250 nan 0.000 0.454 36 I N -0.491 120.083 120.570 0.006 0.000 4.442 36 I HA 0.458 4.628 4.170 -0.000 0.000 0.331 36 I C 0.273 176.414 176.117 0.041 0.000 1.364 36 I CA -0.597 60.742 61.300 0.065 0.000 1.207 36 I CB 1.229 39.292 38.000 0.105 0.000 1.298 36 I HN 0.621 nan 8.210 nan 0.000 0.463 37 G N 1.220 110.046 108.800 0.043 0.000 2.506 37 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 37 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 37 G C -2.126 172.873 174.900 0.166 0.000 1.425 37 G CA -0.488 44.642 45.100 0.049 0.000 0.788 37 G HN 0.316 nan 8.290 nan 0.000 0.490 38 Y N -1.432 118.915 120.300 0.078 0.000 2.562 38 Y HA 0.852 5.402 4.550 -0.000 0.000 0.345 38 Y C -1.727 174.324 175.900 0.253 0.000 1.045 38 Y CA -2.093 56.097 58.100 0.149 0.000 1.028 38 Y CB 2.163 40.693 38.460 0.115 0.000 1.297 38 Y HN 0.963 nan 8.280 nan 0.000 0.463 39 Y N 2.160 122.642 120.300 0.305 0.000 2.401 39 Y HA 0.448 4.998 4.550 -0.000 0.000 0.330 39 Y C -1.998 174.092 175.900 0.318 0.000 1.071 39 Y CA -1.913 56.323 58.100 0.228 0.000 1.049 39 Y CB 1.919 40.456 38.460 0.129 0.000 1.239 39 Y HN 0.849 nan 8.280 nan 0.000 0.437 40 D N 8.646 129.048 120.400 0.004 0.000 2.485 40 D HA 0.403 5.043 4.640 -0.000 0.000 0.229 40 D C -2.144 173.853 176.300 -0.504 0.000 1.101 40 D CA -2.622 51.196 54.000 -0.303 0.000 0.906 40 D CB 1.759 42.522 40.800 -0.060 0.000 1.019 40 D HN 0.352 nan 8.370 nan 0.000 0.516 41 P HA -0.167 nan 4.420 nan 0.000 0.219 41 P C 0.528 177.663 177.300 -0.274 0.000 1.151 41 P CA 1.225 63.978 63.100 -0.577 0.000 0.850 41 P CB 0.200 31.725 31.700 -0.291 0.000 0.784 42 R N -1.174 119.155 120.500 -0.285 0.000 2.466 42 R HA 0.132 4.472 4.340 -0.000 0.000 0.279 42 R C 0.029 176.118 176.300 -0.352 0.000 0.976 42 R CA -0.308 55.639 56.100 -0.254 0.000 1.081 42 R CB -0.150 30.056 30.300 -0.155 0.000 1.215 42 R HN -0.006 nan 8.270 nan 0.000 0.546 43 K N 0.551 120.637 120.400 -0.523 0.000 3.679 43 K HA -0.195 4.125 4.320 -0.000 0.000 0.274 43 K C 0.678 177.073 176.600 -0.340 0.000 0.839 43 K CA 1.325 57.146 56.287 -0.776 0.000 0.663 43 K CB -2.018 29.419 32.500 -1.771 0.000 1.638 43 K HN 0.366 nan 8.250 nan 0.000 0.443 44 T N -3.076 111.400 114.554 -0.129 0.000 3.160 44 T HA 0.004 4.354 4.350 -0.000 0.000 0.257 44 T C 0.682 175.401 174.700 0.031 0.000 1.147 44 T CA 0.470 62.547 62.100 -0.038 0.000 1.064 44 T CB -0.332 68.549 68.868 0.022 0.000 0.949 44 T HN 0.558 nan 8.240 nan 0.000 0.526 45 T N -2.141 112.461 114.554 0.080 0.000 2.894 45 T HA 0.484 4.834 4.350 -0.000 0.000 0.309 45 T C -2.466 172.389 174.700 0.259 0.000 1.208 45 T CA -1.536 60.655 62.100 0.151 0.000 1.016 45 T CB 2.204 71.181 68.868 0.181 0.000 1.192 45 T HN -0.258 nan 8.240 nan 0.000 0.491 46 P HA -0.130 nan 4.420 nan 0.000 0.217 46 P C 0.247 177.746 177.300 0.332 0.000 1.151 46 P CA 1.312 64.571 63.100 0.265 0.000 0.849 46 P CB -0.085 31.709 31.700 0.156 0.000 0.787 47 D N 0.469 121.033 120.400 0.272 0.000 2.500 47 D HA 0.040 4.679 4.640 -0.000 0.000 0.219 47 D C -0.160 176.336 176.300 0.326 0.000 1.137 47 D CA -0.899 53.227 54.000 0.210 0.000 0.946 47 D CB -0.541 40.372 40.800 0.189 0.000 1.022 47 D HN 0.259 nan 8.370 nan 0.000 0.518 48 W N 4.653 126.019 121.300 0.109 0.000 1.639 48 W HA 0.556 5.216 4.660 -0.000 0.000 0.307 48 W C -1.268 175.301 176.519 0.084 0.000 0.809 48 W CA -1.269 56.157 57.345 0.135 0.000 2.583 48 W CB -0.628 28.901 29.460 0.115 0.000 2.213 48 W HN 0.187 nan 8.180 nan 0.000 0.549 49 L N 2.112 123.169 121.223 -0.277 0.000 5.100 49 L HA 0.156 4.496 4.340 -0.000 0.000 0.241 49 L C -1.105 175.434 176.870 -0.551 0.000 1.143 49 L CA -0.257 54.315 54.840 -0.446 0.000 1.218 49 L CB -0.054 41.717 42.059 -0.480 0.000 1.798 49 L HN 0.219 nan 8.230 nan 0.000 0.583 50 K N 3.085 123.003 120.400 -0.805 0.000 2.123 50 K HA 0.865 5.185 4.320 -0.000 0.000 0.248 50 K C -0.670 175.733 176.600 -0.329 0.000 0.969 50 K CA -0.492 55.500 56.287 -0.492 0.000 0.882 50 K CB 2.043 34.292 32.500 -0.420 0.000 1.080 50 K HN 0.357 nan 8.250 nan 0.000 0.441 51 V N 0.948 120.749 119.914 -0.189 0.000 3.309 51 V HA -0.033 4.087 4.120 -0.000 0.000 0.268 51 V C -0.280 175.772 176.094 -0.071 0.000 1.631 51 V CA 0.484 62.703 62.300 -0.134 0.000 1.018 51 V CB 0.093 31.821 31.823 -0.158 0.000 0.841 51 V HN 1.161 nan 8.190 nan 0.000 0.418 52 D N 1.665 122.031 120.400 -0.056 0.000 2.812 52 D HA -0.170 4.470 4.640 -0.000 0.000 0.237 52 D C 1.142 177.423 176.300 -0.031 0.000 1.162 52 D CA 0.745 54.732 54.000 -0.022 0.000 0.740 52 D CB -0.309 40.502 40.800 0.019 0.000 1.000 52 D HN 0.619 nan 8.370 nan 0.000 0.416 53 V N -0.386 119.489 119.914 -0.065 0.000 2.794 53 V HA -0.279 3.841 4.120 -0.000 0.000 0.260 53 V C 2.130 178.191 176.094 -0.056 0.000 1.103 53 V CA 2.399 64.646 62.300 -0.089 0.000 1.125 53 V CB -0.306 31.451 31.823 -0.111 0.000 0.702 53 V HN 0.406 nan 8.190 nan 0.000 0.494 54 E N 1.868 122.050 120.200 -0.029 0.000 2.005 54 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 54 E C 2.353 178.963 176.600 0.017 0.000 1.010 54 E CA 2.162 58.554 56.400 -0.014 0.000 0.825 54 E CB -0.553 29.138 29.700 -0.015 0.000 0.769 54 E HN 0.579 nan 8.360 nan 0.000 0.456 55 R N 0.324 120.852 120.500 0.047 0.000 2.081 55 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 55 R C 2.371 178.777 176.300 0.177 0.000 1.131 55 R CA 1.103 57.272 56.100 0.115 0.000 0.960 55 R CB -0.912 29.492 30.300 0.174 0.000 0.856 55 R HN 0.333 nan 8.270 nan 0.000 0.436 56 A N 1.876 124.773 122.820 0.127 0.000 1.881 56 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 56 A C 2.249 179.867 177.584 0.057 0.000 1.215 56 A CA 2.046 54.140 52.037 0.096 0.000 0.648 56 A CB -0.663 18.312 19.000 -0.043 0.000 0.832 56 A HN 0.310 nan 8.150 nan 0.000 0.455 57 R N -2.250 118.245 120.500 -0.008 0.000 2.117 57 R HA -0.205 4.134 4.340 -0.000 0.000 0.243 57 R C 2.200 178.503 176.300 0.004 0.000 1.143 57 R CA 1.859 57.947 56.100 -0.020 0.000 0.968 57 R CB -0.611 29.672 30.300 -0.027 0.000 0.863 57 R HN 0.807 nan 8.270 nan 0.000 0.444 58 Y N -0.284 119.958 120.300 -0.097 0.000 2.145 58 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 58 Y C 1.839 177.610 175.900 -0.214 0.000 1.145 58 Y CA 1.455 59.433 58.100 -0.203 0.000 1.148 58 Y CB -0.313 37.934 38.460 -0.356 0.000 0.981 58 Y HN 0.051 nan 8.280 nan 0.000 0.507 59 W N 0.652 121.746 121.300 -0.343 0.000 2.358 59 W HA -0.195 4.465 4.660 -0.000 0.000 0.303 59 W C 2.223 178.561 176.519 -0.302 0.000 1.208 59 W CA 1.350 58.441 57.345 -0.424 0.000 1.274 59 W CB -0.392 28.992 29.460 -0.125 0.000 1.138 59 W HN 0.085 nan 8.180 nan 0.000 0.515 60 L N -0.267 120.981 121.223 0.041 0.000 2.131 60 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 60 L C 2.536 179.378 176.870 -0.046 0.000 1.092 60 L CA 1.364 56.222 54.840 0.031 0.000 0.759 60 L CB -1.167 40.926 42.059 0.057 0.000 0.903 60 L HN -0.063 nan 8.230 nan 0.000 0.435 61 S N -0.076 115.542 115.700 -0.137 0.000 2.528 61 S HA -0.085 4.385 4.470 -0.000 0.000 0.244 61 S C 1.130 175.624 174.600 -0.176 0.000 0.982 61 S CA 1.171 59.285 58.200 -0.143 0.000 0.953 61 S CB -0.206 62.906 63.200 -0.147 0.000 0.754 61 S HN 0.335 nan 8.310 nan 0.000 0.529 62 V N -3.003 116.792 119.914 -0.198 0.000 3.157 62 V HA 0.678 4.798 4.120 -0.000 0.000 0.361 62 V C 1.006 177.098 176.094 -0.004 0.000 1.421 62 V CA -0.221 62.007 62.300 -0.119 0.000 1.213 62 V CB -0.435 31.258 31.823 -0.217 0.000 1.164 62 V HN 0.392 nan 8.190 nan 0.000 0.559 63 G N 0.313 109.122 108.800 0.015 0.000 2.184 63 G HA2 0.022 3.982 3.960 -0.000 0.000 0.206 63 G HA3 0.022 3.982 3.960 -0.000 0.000 0.206 63 G C 0.488 175.420 174.900 0.054 0.000 0.995 63 G CA 0.017 45.139 45.100 0.038 0.000 0.651 63 G HN 1.705 nan 8.290 nan 0.000 0.511 64 A N -0.155 122.716 122.820 0.084 0.000 2.548 64 A HA 0.542 4.862 4.320 -0.000 0.000 0.247 64 A C 0.445 178.059 177.584 0.049 0.000 1.067 64 A CA 1.194 53.273 52.037 0.069 0.000 0.757 64 A CB 0.420 19.498 19.000 0.130 0.000 0.996 64 A HN 0.722 nan 8.150 nan 0.000 0.504 65 Q N 3.134 122.949 119.800 0.025 0.000 2.454 65 Q HA 0.351 4.691 4.340 -0.000 0.000 0.255 65 Q C -2.499 173.515 176.000 0.023 0.000 1.034 65 Q CA -2.173 53.647 55.803 0.028 0.000 0.736 65 Q CB 1.489 30.237 28.738 0.017 0.000 1.210 65 Q HN 0.564 nan 8.270 nan 0.000 0.500 66 P HA -0.060 nan 4.420 nan 0.000 0.265 66 P C -0.357 176.957 177.300 0.022 0.000 1.187 66 P CA 0.106 63.230 63.100 0.041 0.000 0.766 66 P CB 0.807 32.564 31.700 0.094 0.000 0.820 67 T N 1.929 116.490 114.554 0.012 0.000 2.701 67 T HA -0.005 4.345 4.350 -0.000 0.000 0.303 67 T C 1.358 176.058 174.700 -0.000 0.000 1.030 67 T CA -0.099 62.003 62.100 0.004 0.000 1.010 67 T CB 0.188 69.057 68.868 0.002 0.000 1.007 67 T HN 0.424 nan 8.240 nan 0.000 0.532 68 D N 0.930 121.324 120.400 -0.010 0.000 2.077 68 D HA -0.084 4.556 4.640 -0.000 0.000 0.193 68 D C 2.313 178.598 176.300 -0.025 0.000 0.989 68 D CA 1.545 55.533 54.000 -0.019 0.000 0.831 68 D CB -0.560 40.227 40.800 -0.022 0.000 0.979 68 D HN 0.523 nan 8.370 nan 0.000 0.449 69 T N 1.545 116.078 114.554 -0.036 0.000 2.653 69 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 69 T C 2.005 176.661 174.700 -0.074 0.000 1.035 69 T CA 1.991 64.052 62.100 -0.066 0.000 1.154 69 T CB -0.515 68.304 68.868 -0.082 0.000 0.862 69 T HN 0.233 nan 8.240 nan 0.000 0.441 70 A N 1.834 124.628 122.820 -0.043 0.000 1.884 70 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 70 A C 2.297 179.881 177.584 0.000 0.000 1.197 70 A CA 2.442 54.461 52.037 -0.030 0.000 0.637 70 A CB -0.811 18.188 19.000 -0.002 0.000 0.827 70 A HN 0.514 nan 8.150 nan 0.000 0.450 71 R N -0.665 119.864 120.500 0.049 0.000 2.091 71 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 71 R C 2.458 178.835 176.300 0.128 0.000 1.136 71 R CA 1.717 57.910 56.100 0.155 0.000 0.959 71 R CB -0.364 29.989 30.300 0.088 0.000 0.856 71 R HN 0.564 nan 8.270 nan 0.000 0.437 72 R N 0.494 121.001 120.500 0.012 0.000 2.103 72 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 72 R C 2.247 178.514 176.300 -0.055 0.000 1.142 72 R CA 1.953 58.037 56.100 -0.026 0.000 0.960 72 R CB -0.265 29.994 30.300 -0.068 0.000 0.858 72 R HN 0.330 nan 8.270 nan 0.000 0.439 73 L N 0.257 121.405 121.223 -0.125 0.000 2.095 73 L HA -0.121 4.219 4.340 -0.000 0.000 0.204 73 L C 2.487 179.280 176.870 -0.129 0.000 1.080 73 L CA 0.693 55.410 54.840 -0.206 0.000 0.759 73 L CB -0.477 41.389 42.059 -0.322 0.000 0.914 73 L HN 0.237 nan 8.230 nan 0.000 0.439 74 L N -0.053 121.131 121.223 -0.065 0.000 2.042 74 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 74 L C 2.836 179.661 176.870 -0.075 0.000 1.076 74 L CA 1.549 56.321 54.840 -0.114 0.000 0.749 74 L CB -0.724 41.251 42.059 -0.141 0.000 0.893 74 L HN 0.354 nan 8.230 nan 0.000 0.432 75 R N 0.262 120.890 120.500 0.213 0.000 2.070 75 R HA -0.209 4.131 4.340 -0.000 0.000 0.233 75 R C 2.341 178.682 176.300 0.069 0.000 1.137 75 R CA 1.591 57.879 56.100 0.313 0.000 0.945 75 R CB -0.218 30.239 30.300 0.262 0.000 0.845 75 R HN 0.367 nan 8.270 nan 0.000 0.430 76 Q N -0.682 119.111 119.800 -0.013 0.000 2.248 76 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 76 Q C 0.802 176.735 176.000 -0.111 0.000 0.984 76 Q CA 1.572 57.329 55.803 -0.077 0.000 0.875 76 Q CB 0.017 28.671 28.738 -0.140 0.000 0.910 76 Q HN 0.444 nan 8.270 nan 0.000 0.433 77 A N -0.315 122.428 122.820 -0.128 0.000 2.684 77 A HA 0.384 4.704 4.320 -0.000 0.000 0.288 77 A C 0.801 178.309 177.584 -0.127 0.000 1.337 77 A CA 0.346 52.295 52.037 -0.147 0.000 0.946 77 A CB -0.340 18.553 19.000 -0.179 0.000 1.093 77 A HN 0.345 nan 8.150 nan 0.000 0.543 78 G N -0.559 108.192 108.800 -0.081 0.000 2.396 78 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.288 78 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.288 78 G C 0.619 175.434 174.900 -0.142 0.000 0.926 78 G CA 0.501 45.566 45.100 -0.059 0.000 1.211 78 G HN 0.725 nan 8.290 nan 0.000 0.496 79 V N -1.001 118.729 119.914 -0.308 0.000 3.235 79 V HA 0.120 4.240 4.120 -0.000 0.000 0.259 79 V C 1.946 177.674 176.094 -0.609 0.000 1.133 79 V CA 1.812 63.790 62.300 -0.537 0.000 1.128 79 V CB -0.450 30.876 31.823 -0.829 0.000 0.757 79 V HN 0.561 nan 8.190 nan 0.000 0.469 80 F N -0.864 119.071 119.950 -0.026 0.000 2.727 80 F HA 0.344 4.871 4.527 -0.000 0.000 0.302 80 F C 1.282 177.070 175.800 -0.020 0.000 1.107 80 F CA -0.676 57.312 58.000 -0.021 0.000 1.277 80 F CB 0.074 39.061 39.000 -0.023 0.000 1.079 80 F HN -0.147 nan 8.300 nan 0.000 0.594 81 R N 3.372 123.952 120.500 0.134 0.000 2.486 81 R HA -0.075 4.265 4.340 -0.000 0.000 0.303 81 R C 0.780 177.108 176.300 0.046 0.000 0.958 81 R CA 0.502 56.645 56.100 0.072 0.000 1.077 81 R CB 0.327 30.647 30.300 0.033 0.000 0.921 81 R HN 0.504 nan 8.270 nan 0.000 0.406 82 Q N 2.480 122.306 119.800 0.044 0.000 2.217 82 Q HA 0.056 4.396 4.340 -0.000 0.000 0.217 82 Q C -0.455 175.555 176.000 0.016 0.000 0.844 82 Q CA -0.475 55.346 55.803 0.029 0.000 0.957 82 Q CB 0.456 29.216 28.738 0.037 0.000 1.127 82 Q HN 0.566 nan 8.270 nan 0.000 0.503 83 E N 1.659 121.868 120.200 0.014 0.000 1.396 83 E HA -0.220 4.130 4.350 -0.000 0.000 0.169 83 E C 0.413 177.016 176.600 0.005 0.000 0.987 83 E CA 0.932 57.337 56.400 0.008 0.000 0.486 83 E CB -0.945 28.758 29.700 0.004 0.000 1.040 83 E HN 0.556 nan 8.360 nan 0.000 0.254 84 A N 1.043 123.867 122.820 0.006 0.000 2.276 84 A HA -0.007 4.313 4.320 -0.000 0.000 0.212 84 A C 0.983 178.569 177.584 0.003 0.000 1.230 84 A CA 0.179 52.219 52.037 0.004 0.000 0.844 84 A CB -0.239 18.765 19.000 0.005 0.000 0.860 84 A HN 0.474 nan 8.150 nan 0.000 0.486 85 R N -0.952 119.549 120.500 0.003 0.000 3.484 85 R HA -0.256 4.084 4.340 -0.000 0.000 0.260 85 R C 0.702 177.003 176.300 0.001 0.000 1.053 85 R CA 0.989 57.090 56.100 0.002 0.000 0.703 85 R CB -1.748 28.552 30.300 0.001 0.000 1.089 85 R HN 0.572 nan 8.270 nan 0.000 0.459 86 E N 0.660 120.862 120.200 0.002 0.000 2.358 86 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 86 E C 1.935 178.536 176.600 0.001 0.000 1.010 86 E CA 1.262 57.663 56.400 0.002 0.000 0.856 86 E CB -0.064 29.638 29.700 0.003 0.000 0.795 86 E HN 0.461 nan 8.360 nan 0.000 0.504 87 G N 0.745 109.546 108.800 0.001 0.000 2.616 87 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.215 87 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.215 87 G C 0.817 175.717 174.900 -0.000 0.000 1.284 87 G CA 0.659 45.760 45.100 -0.000 0.000 0.823 87 G HN 0.450 nan 8.290 nan 0.000 0.569 88 A N 0.000 122.820 122.820 -0.000 0.000 2.254 88 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 88 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 88 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 88 A HN 0.000 nan 8.150 nan 0.000 0.486