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 2xqd_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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 2.224 122.149 119.914 0.019 0.000 2.572 2 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 2 V C -0.406 175.669 176.094 -0.032 0.000 1.039 2 V CA 0.344 62.633 62.300 -0.019 0.000 1.055 2 V CB 0.218 32.042 31.823 0.001 0.000 0.969 2 V HN 0.814 nan 8.190 nan 0.000 0.482 3 K N 6.138 126.494 120.400 -0.073 0.000 2.395 3 K HA 0.652 4.972 4.320 -0.000 0.000 0.245 3 K C -1.250 175.286 176.600 -0.106 0.000 1.017 3 K CA -0.917 55.334 56.287 -0.061 0.000 0.852 3 K CB 2.593 35.071 32.500 -0.036 0.000 1.311 3 K HN 0.608 nan 8.250 nan 0.000 0.452 4 I N 2.884 123.412 120.570 -0.071 0.000 2.382 4 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 4 I C -0.203 175.879 176.117 -0.060 0.000 1.007 4 I CA -0.607 60.642 61.300 -0.085 0.000 1.142 4 I CB 1.083 39.052 38.000 -0.052 0.000 1.289 4 I HN 0.616 nan 8.210 nan 0.000 0.453 5 R N 4.422 124.883 120.500 -0.064 0.000 2.870 5 R HA 0.742 5.082 4.340 -0.000 0.000 0.262 5 R C -1.806 174.485 176.300 -0.015 0.000 1.112 5 R CA -1.107 54.970 56.100 -0.038 0.000 0.976 5 R CB 1.060 31.346 30.300 -0.023 0.000 1.261 5 R HN 0.140 nan 8.270 nan 0.000 0.453 6 L N 1.005 122.243 121.223 0.025 0.000 2.289 6 L HA 0.633 4.973 4.340 -0.000 0.000 0.285 6 L C -0.505 176.464 176.870 0.165 0.000 1.049 6 L CA -0.239 54.681 54.840 0.134 0.000 0.804 6 L CB 1.537 43.671 42.059 0.125 0.000 1.195 6 L HN 0.854 nan 8.230 nan 0.000 0.428 7 A N 4.686 127.591 122.820 0.142 0.000 2.291 7 A HA 0.612 4.932 4.320 -0.000 0.000 0.311 7 A C 0.095 177.577 177.584 -0.171 0.000 1.224 7 A CA -0.701 51.321 52.037 -0.026 0.000 0.821 7 A CB 0.501 19.469 19.000 -0.052 0.000 1.172 7 A HN 0.695 nan 8.150 nan 0.000 0.494 8 R N 1.279 121.604 120.500 -0.292 0.000 2.738 8 R HA 0.527 4.867 4.340 -0.000 0.000 0.268 8 R C -1.056 174.805 176.300 -0.730 0.000 1.062 8 R CA 0.634 56.435 56.100 -0.497 0.000 1.158 8 R CB 0.286 30.331 30.300 -0.424 0.000 1.046 8 R HN 0.627 nan 8.270 nan 0.000 0.493 9 F N -0.938 118.920 119.950 -0.152 0.000 3.523 9 F HA 0.439 4.966 4.527 -0.000 0.000 0.328 9 F C 0.717 176.481 175.800 -0.060 0.000 1.181 9 F CA 0.343 58.307 58.000 -0.060 0.000 0.901 9 F CB 0.252 39.251 39.000 -0.003 0.000 1.586 9 F HN 0.796 nan 8.300 nan 0.000 0.520 10 G N 0.607 109.536 108.800 0.215 0.000 2.645 10 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.246 10 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.246 10 G C -0.593 174.330 174.900 0.038 0.000 1.322 10 G CA -0.315 44.824 45.100 0.066 0.000 0.898 10 G HN 0.858 nan 8.290 nan 0.000 0.573 11 S N -0.380 115.335 115.700 0.025 0.000 2.758 11 S HA 0.617 5.087 4.470 -0.000 0.000 0.292 11 S C 0.445 175.040 174.600 -0.009 0.000 1.131 11 S CA -0.376 57.828 58.200 0.007 0.000 0.997 11 S CB 1.587 64.793 63.200 0.010 0.000 1.111 11 S HN 0.811 nan 8.310 nan 0.000 0.552 12 K N 0.506 120.879 120.400 -0.046 0.000 2.295 12 K HA 0.014 4.334 4.320 -0.000 0.000 0.270 12 K C -0.563 175.996 176.600 -0.069 0.000 1.011 12 K CA 0.059 56.264 56.287 -0.137 0.000 0.953 12 K CB 0.010 32.387 32.500 -0.206 0.000 0.956 12 K HN 0.691 nan 8.250 nan 0.000 0.477 13 H N 0.783 119.862 119.070 0.015 0.000 2.692 13 H HA -0.210 4.346 4.556 -0.000 0.000 0.316 13 H C -0.850 174.498 175.328 0.033 0.000 1.176 13 H CA 1.235 57.295 56.048 0.021 0.000 1.142 13 H CB -1.268 28.504 29.762 0.017 0.000 1.475 13 H HN 0.723 nan 8.280 nan 0.000 0.423 14 N N -0.921 117.858 118.700 0.133 0.000 3.054 14 N HA 0.120 4.860 4.740 -0.000 0.000 0.182 14 N C -3.054 172.553 175.510 0.160 0.000 1.267 14 N CA -0.723 52.417 53.050 0.150 0.000 1.495 14 N CB 0.697 39.269 38.487 0.142 0.000 1.612 14 N HN -0.069 nan 8.380 nan 0.000 0.625 15 P HA 0.103 nan 4.420 nan 0.000 0.265 15 P C -0.484 176.758 177.300 -0.097 0.000 1.187 15 P CA 0.597 63.648 63.100 -0.081 0.000 0.766 15 P CB 0.438 32.135 31.700 -0.004 0.000 0.820 16 H N 0.110 119.049 119.070 -0.220 0.000 3.204 16 H HA 0.218 4.774 4.556 -0.000 0.000 0.240 16 H C -0.435 174.954 175.328 0.101 0.000 1.259 16 H CA -0.322 55.719 56.048 -0.012 0.000 0.991 16 H CB -0.744 29.043 29.762 0.041 0.000 2.583 16 H HN 0.317 nan 8.280 nan 0.000 0.638 17 Y N 0.686 121.108 120.300 0.204 0.000 3.267 17 Y HA -0.257 4.293 4.550 -0.000 0.000 0.355 17 Y C 1.038 177.148 175.900 0.350 0.000 1.246 17 Y CA 0.994 59.244 58.100 0.251 0.000 1.540 17 Y CB 0.329 38.932 38.460 0.237 0.000 1.175 17 Y HN 0.275 nan 8.280 nan 0.000 0.636 18 R N 2.967 123.760 120.500 0.487 0.000 2.480 18 R HA 0.421 4.761 4.340 -0.000 0.000 0.306 18 R C -1.290 175.128 176.300 0.197 0.000 0.958 18 R CA -0.932 55.398 56.100 0.383 0.000 0.861 18 R CB 0.749 31.341 30.300 0.486 0.000 1.171 18 R HN 0.510 nan 8.270 nan 0.000 0.445 19 I N 5.165 125.807 120.570 0.121 0.000 2.505 19 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 19 I C 0.048 176.106 176.117 -0.100 0.000 1.104 19 I CA 0.261 61.567 61.300 0.010 0.000 1.387 19 I CB 0.630 38.618 38.000 -0.020 0.000 1.404 19 I HN 0.281 nan 8.210 nan 0.000 0.528 20 V N 8.010 127.836 119.914 -0.147 0.000 2.888 20 V HA 0.438 4.558 4.120 -0.000 0.000 0.309 20 V C -0.826 175.126 176.094 -0.237 0.000 1.114 20 V CA -0.793 61.343 62.300 -0.273 0.000 0.940 20 V CB 2.726 34.237 31.823 -0.520 0.000 1.021 20 V HN 0.455 nan 8.190 nan 0.000 0.426 21 V N 6.677 126.397 119.914 -0.323 0.000 2.530 21 V HA 0.870 4.990 4.120 -0.000 0.000 0.282 21 V C -0.063 175.834 176.094 -0.329 0.000 1.048 21 V CA 1.343 63.368 62.300 -0.458 0.000 0.997 21 V CB 1.217 32.410 31.823 -1.049 0.000 0.987 21 V HN 1.410 nan 8.190 nan 0.000 0.477 22 T N 3.866 118.276 114.554 -0.240 0.000 3.003 22 T HA 0.189 4.539 4.350 -0.000 0.000 0.354 22 T C -1.087 173.565 174.700 -0.081 0.000 1.651 22 T CA -0.641 61.392 62.100 -0.112 0.000 1.103 22 T CB 1.327 70.194 68.868 -0.003 0.000 1.450 22 T HN 0.913 nan 8.240 nan 0.000 0.484 23 D N 2.209 122.581 120.400 -0.046 0.000 2.533 23 D HA 0.210 4.850 4.640 -0.000 0.000 0.236 23 D C 1.590 177.882 176.300 -0.014 0.000 1.137 23 D CA 0.753 54.739 54.000 -0.022 0.000 0.867 23 D CB 1.486 42.284 40.800 -0.004 0.000 1.170 23 D HN 0.797 nan 8.370 nan 0.000 0.474 24 A N 5.770 128.584 122.820 -0.011 0.000 1.948 24 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 24 A C 2.089 179.673 177.584 -0.001 0.000 1.177 24 A CA 1.332 53.366 52.037 -0.006 0.000 0.636 24 A CB -0.196 18.803 19.000 -0.002 0.000 0.815 24 A HN 0.737 nan 8.150 nan 0.000 0.449 25 R N -1.040 119.461 120.500 0.002 0.000 2.189 25 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 25 R C 0.327 176.630 176.300 0.004 0.000 1.074 25 R CA 0.103 56.205 56.100 0.004 0.000 0.991 25 R CB -0.186 30.117 30.300 0.005 0.000 0.883 25 R HN 0.256 nan 8.270 nan 0.000 0.457 26 R N 3.034 123.537 120.500 0.006 0.000 2.698 26 R HA -0.022 4.318 4.340 -0.000 0.000 0.266 26 R C 0.582 176.887 176.300 0.008 0.000 1.026 26 R CA 0.300 56.405 56.100 0.009 0.000 1.102 26 R CB 0.276 30.587 30.300 0.018 0.000 0.978 26 R HN 0.226 nan 8.270 nan 0.000 0.436 27 K N 2.226 122.629 120.400 0.005 0.000 2.187 27 K HA -0.008 4.312 4.320 -0.000 0.000 0.247 27 K C 0.922 177.523 176.600 0.001 0.000 1.019 27 K CA -0.216 56.071 56.287 0.000 0.000 0.893 27 K CB 0.789 33.285 32.500 -0.005 0.000 1.025 27 K HN 0.518 nan 8.250 nan 0.000 0.500 28 R N 0.690 121.185 120.500 -0.008 0.000 2.177 28 R HA -0.185 4.155 4.340 -0.000 0.000 0.221 28 R C 0.773 177.053 176.300 -0.033 0.000 1.110 28 R CA 2.499 58.590 56.100 -0.015 0.000 0.875 28 R CB -0.490 29.797 30.300 -0.023 0.000 0.810 28 R HN 0.763 nan 8.270 nan 0.000 0.437 29 D N 0.334 120.683 120.400 -0.084 0.000 2.348 29 D HA 0.090 4.730 4.640 -0.000 0.000 0.248 29 D C 0.488 176.764 176.300 -0.039 0.000 1.142 29 D CA 0.704 54.613 54.000 -0.152 0.000 0.904 29 D CB -0.093 40.555 40.800 -0.253 0.000 0.901 29 D HN 0.460 nan 8.370 nan 0.000 0.523 30 G N 0.185 108.991 108.800 0.010 0.000 2.514 30 G HA2 0.024 3.984 3.960 -0.000 0.000 0.245 30 G HA3 0.024 3.984 3.960 -0.000 0.000 0.245 30 G C 0.112 175.041 174.900 0.049 0.000 1.488 30 G CA -0.570 44.544 45.100 0.024 0.000 1.063 30 G HN 0.130 nan 8.290 nan 0.000 0.557 31 K N -0.124 120.273 120.400 -0.005 0.000 2.205 31 K HA 0.375 4.695 4.320 -0.000 0.000 0.279 31 K C -0.682 175.911 176.600 -0.011 0.000 1.027 31 K CA -0.475 55.752 56.287 -0.100 0.000 0.932 31 K CB 0.594 33.034 32.500 -0.099 0.000 1.032 31 K HN 0.546 nan 8.250 nan 0.000 0.466 32 Y N 1.887 122.194 120.300 0.011 0.000 2.732 32 Y HA 0.365 4.915 4.550 -0.000 0.000 0.327 32 Y C 0.886 176.764 175.900 -0.038 0.000 1.162 32 Y CA -1.239 56.848 58.100 -0.022 0.000 1.238 32 Y CB 0.236 38.687 38.460 -0.015 0.000 1.443 32 Y HN 0.223 nan 8.280 nan 0.000 0.584 33 I N -0.356 120.330 120.570 0.192 0.000 2.499 33 I HA 0.172 4.342 4.170 -0.000 0.000 0.243 33 I C 0.175 176.396 176.117 0.174 0.000 1.085 33 I CA 0.930 62.271 61.300 0.068 0.000 1.422 33 I CB -0.295 37.610 38.000 -0.158 0.000 1.165 33 I HN 0.805 nan 8.210 nan 0.000 0.440 34 E N 0.833 121.122 120.200 0.149 0.000 2.366 34 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 34 E C -0.839 175.780 176.600 0.031 0.000 0.923 34 E CA -0.680 55.832 56.400 0.188 0.000 0.761 34 E CB 2.384 32.217 29.700 0.222 0.000 1.231 34 E HN -0.169 nan 8.360 nan 0.000 0.443 35 K N 5.032 125.472 120.400 0.068 0.000 2.183 35 K HA 0.289 4.609 4.320 -0.000 0.000 0.274 35 K C 0.286 176.886 176.600 0.001 0.000 1.009 35 K CA -0.292 55.932 56.287 -0.106 0.000 0.888 35 K CB 0.693 33.202 32.500 0.016 0.000 1.078 35 K HN 0.697 nan 8.250 nan 0.000 0.459 36 I N 0.041 120.595 120.570 -0.027 0.000 4.439 36 I HA 0.420 4.590 4.170 -0.000 0.000 0.331 36 I C 0.553 176.670 176.117 -0.000 0.000 1.345 36 I CA -0.598 60.713 61.300 0.018 0.000 1.193 36 I CB 0.980 38.999 38.000 0.031 0.000 1.221 36 I HN 0.577 nan 8.210 nan 0.000 0.429 37 G N 1.453 110.259 108.800 0.011 0.000 2.349 37 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 37 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 37 G C -2.124 172.838 174.900 0.105 0.000 1.380 37 G CA -0.493 44.587 45.100 -0.032 0.000 0.811 37 G HN 0.293 nan 8.290 nan 0.000 0.519 38 Y N -1.734 118.618 120.300 0.086 0.000 2.562 38 Y HA 0.839 5.389 4.550 -0.000 0.000 0.345 38 Y C -1.388 174.646 175.900 0.224 0.000 1.045 38 Y CA -2.116 56.082 58.100 0.163 0.000 1.028 38 Y CB 2.104 40.651 38.460 0.145 0.000 1.297 38 Y HN 1.028 nan 8.280 nan 0.000 0.463 39 Y N 2.059 122.522 120.300 0.270 0.000 2.307 39 Y HA 0.423 4.973 4.550 -0.000 0.000 0.323 39 Y C -1.821 174.228 175.900 0.248 0.000 1.100 39 Y CA -1.547 56.653 58.100 0.167 0.000 1.140 39 Y CB 1.535 40.022 38.460 0.045 0.000 1.159 39 Y HN 0.833 nan 8.280 nan 0.000 0.436 40 D N 9.116 129.472 120.400 -0.072 0.000 2.411 40 D HA 0.290 4.930 4.640 -0.000 0.000 0.225 40 D C -1.852 174.166 176.300 -0.469 0.000 1.156 40 D CA -2.626 51.167 54.000 -0.345 0.000 0.874 40 D CB 1.591 42.293 40.800 -0.164 0.000 1.034 40 D HN 0.429 nan 8.370 nan 0.000 0.502 41 P HA -0.106 nan 4.420 nan 0.000 0.229 41 P C 0.529 177.751 177.300 -0.131 0.000 1.150 41 P CA 0.559 63.371 63.100 -0.480 0.000 0.765 41 P CB 0.294 31.832 31.700 -0.269 0.000 0.783 42 R N 0.048 120.463 120.500 -0.140 0.000 2.432 42 R HA 0.143 4.483 4.340 -0.000 0.000 0.260 42 R C 0.147 176.386 176.300 -0.103 0.000 0.935 42 R CA -0.401 55.646 56.100 -0.088 0.000 1.080 42 R CB -0.049 30.215 30.300 -0.060 0.000 1.155 42 R HN 0.124 nan 8.270 nan 0.000 0.531 43 K N 2.028 122.377 120.400 -0.085 0.000 5.128 43 K HA -0.173 4.147 4.320 -0.000 0.000 0.371 43 K C -0.775 175.748 176.600 -0.128 0.000 0.786 43 K CA 1.010 57.199 56.287 -0.163 0.000 0.982 43 K CB -1.119 30.934 32.500 -0.745 0.000 1.986 43 K HN 0.228 nan 8.250 nan 0.000 0.340 44 T N 0.308 114.868 114.554 0.010 0.000 3.009 44 T HA 0.532 4.882 4.350 -0.000 0.000 0.346 44 T C -0.537 174.213 174.700 0.084 0.000 1.092 44 T CA -0.803 61.313 62.100 0.025 0.000 1.080 44 T CB 1.541 70.443 68.868 0.057 0.000 1.037 44 T HN 0.503 nan 8.240 nan 0.000 0.487 45 T N 3.865 118.456 114.554 0.062 0.000 2.321 45 T HA -0.003 4.347 4.350 -0.000 0.000 0.581 45 T C -2.918 171.886 174.700 0.173 0.000 1.261 45 T CA -1.026 61.141 62.100 0.111 0.000 2.419 45 T CB 0.047 69.003 68.868 0.146 0.000 1.938 45 T HN 0.406 nan 8.240 nan 0.000 0.438 46 P HA 0.266 nan 4.420 nan 0.000 0.277 46 P C -0.264 177.204 177.300 0.281 0.000 1.617 46 P CA 0.814 64.042 63.100 0.214 0.000 0.829 46 P CB -0.454 31.326 31.700 0.134 0.000 1.774 47 D N 0.537 121.158 120.400 0.368 0.000 3.449 47 D HA 0.065 4.705 4.640 -0.000 0.000 0.262 47 D C 0.005 176.568 176.300 0.438 0.000 1.343 47 D CA -0.528 53.669 54.000 0.329 0.000 0.787 47 D CB 0.048 41.004 40.800 0.259 0.000 1.412 47 D HN 0.084 nan 8.370 nan 0.000 0.652 48 W N 2.898 124.289 121.300 0.153 0.000 3.015 48 W HA 0.609 5.269 4.660 0.000 0.000 0.429 48 W C -0.992 175.615 176.519 0.147 0.000 0.976 48 W CA -0.833 56.612 57.345 0.166 0.000 2.086 48 W CB -0.292 29.233 29.460 0.108 0.000 1.125 48 W HN 0.179 nan 8.180 nan 0.000 0.721 49 L N 1.548 122.621 121.223 -0.250 0.000 4.000 49 L HA 0.306 4.646 4.340 -0.000 0.000 0.243 49 L C -1.406 175.142 176.870 -0.536 0.000 1.026 49 L CA -0.530 54.031 54.840 -0.465 0.000 1.377 49 L CB 0.286 41.972 42.059 -0.622 0.000 1.954 49 L HN -0.031 nan 8.230 nan 0.000 0.710 50 K N 2.943 122.840 120.400 -0.839 0.000 2.156 50 K HA 0.932 5.252 4.320 -0.000 0.000 0.250 50 K C -1.606 174.747 176.600 -0.411 0.000 0.955 50 K CA -0.643 55.316 56.287 -0.546 0.000 0.855 50 K CB 2.158 34.360 32.500 -0.496 0.000 1.101 50 K HN 0.421 nan 8.250 nan 0.000 0.434 51 V N 2.737 122.519 119.914 -0.219 0.000 2.789 51 V HA 0.036 4.156 4.120 -0.000 0.000 0.300 51 V C -1.191 174.857 176.094 -0.075 0.000 1.184 51 V CA -1.152 61.062 62.300 -0.142 0.000 0.930 51 V CB 1.873 33.610 31.823 -0.143 0.000 1.041 51 V HN 0.815 nan 8.190 nan 0.000 0.430 52 D N 3.523 123.903 120.400 -0.033 0.000 2.338 52 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 52 D C 1.071 177.366 176.300 -0.009 0.000 1.237 52 D CA 0.254 54.249 54.000 -0.007 0.000 0.883 52 D CB 1.847 42.662 40.800 0.024 0.000 1.087 52 D HN 0.408 nan 8.370 nan 0.000 0.485 53 V N 3.014 122.913 119.914 -0.024 0.000 2.229 53 V HA -0.164 3.956 4.120 -0.000 0.000 0.243 53 V C 1.906 177.988 176.094 -0.020 0.000 1.042 53 V CA 1.018 63.296 62.300 -0.036 0.000 1.000 53 V CB -0.762 31.034 31.823 -0.045 0.000 0.637 53 V HN 0.455 nan 8.190 nan 0.000 0.446 54 E N 0.809 121.001 120.200 -0.012 0.000 2.181 54 E HA -0.307 4.043 4.350 -0.000 0.000 0.225 54 E C 2.340 178.952 176.600 0.019 0.000 1.073 54 E CA 2.445 58.843 56.400 -0.004 0.000 0.916 54 E CB -0.654 29.044 29.700 -0.003 0.000 0.793 54 E HN 0.590 nan 8.360 nan 0.000 0.472 55 R N 0.163 120.684 120.500 0.035 0.000 2.066 55 R HA 0.015 4.355 4.340 -0.000 0.000 0.232 55 R C 2.432 178.832 176.300 0.167 0.000 1.131 55 R CA 1.120 57.267 56.100 0.079 0.000 0.955 55 R CB -0.823 29.538 30.300 0.102 0.000 0.851 55 R HN 0.255 nan 8.270 nan 0.000 0.432 56 A N 1.497 124.390 122.820 0.123 0.000 1.948 56 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 56 A C 2.263 179.886 177.584 0.065 0.000 1.177 56 A CA 1.594 53.698 52.037 0.112 0.000 0.636 56 A CB -0.426 18.572 19.000 -0.003 0.000 0.815 56 A HN 0.272 nan 8.150 nan 0.000 0.449 57 R N -2.440 118.058 120.500 -0.004 0.000 2.073 57 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 57 R C 2.190 178.456 176.300 -0.056 0.000 1.120 57 R CA 1.436 57.496 56.100 -0.066 0.000 0.967 57 R CB -0.579 29.671 30.300 -0.082 0.000 0.862 57 R HN 0.693 nan 8.270 nan 0.000 0.436 58 Y N 0.459 120.674 120.300 -0.142 0.000 2.040 58 Y HA -0.336 4.214 4.550 -0.000 0.000 0.275 58 Y C 1.822 177.565 175.900 -0.262 0.000 1.171 58 Y CA 1.632 59.580 58.100 -0.254 0.000 1.123 58 Y CB -0.704 37.511 38.460 -0.408 0.000 0.963 58 Y HN 0.060 nan 8.280 nan 0.000 0.493 59 W N 0.371 121.816 121.300 0.241 0.000 2.317 59 W HA -0.266 4.394 4.660 0.000 0.000 0.318 59 W C 2.518 179.007 176.519 -0.051 0.000 1.227 59 W CA 1.666 59.096 57.345 0.140 0.000 1.269 59 W CB -0.777 28.770 29.460 0.144 0.000 1.155 59 W HN 0.111 nan 8.180 nan 0.000 0.484 60 L N 0.268 121.573 121.223 0.136 0.000 2.013 60 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 60 L C 2.486 179.328 176.870 -0.045 0.000 1.073 60 L CA 1.824 56.679 54.840 0.025 0.000 0.753 60 L CB -1.321 40.698 42.059 -0.067 0.000 0.890 60 L HN 0.029 nan 8.230 nan 0.000 0.432 61 S N -0.843 114.772 115.700 -0.142 0.000 2.723 61 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 61 S C 1.091 175.554 174.600 -0.229 0.000 0.967 61 S CA 0.632 58.718 58.200 -0.191 0.000 0.958 61 S CB -0.388 62.664 63.200 -0.248 0.000 0.778 61 S HN 0.352 nan 8.310 nan 0.000 0.537 62 V N -4.603 115.206 119.914 -0.174 0.000 3.411 62 V HA 0.737 4.857 4.120 -0.000 0.000 0.287 62 V C 1.303 177.406 176.094 0.015 0.000 1.543 62 V CA -0.019 62.206 62.300 -0.126 0.000 1.028 62 V CB -0.276 31.418 31.823 -0.216 0.000 0.840 62 V HN 0.563 nan 8.190 nan 0.000 0.435 63 G N 0.403 109.234 108.800 0.051 0.000 2.813 63 G HA2 0.112 4.072 3.960 -0.000 0.000 0.194 63 G HA3 0.112 4.072 3.960 -0.000 0.000 0.194 63 G C 0.574 175.532 174.900 0.096 0.000 1.010 63 G CA 0.066 45.209 45.100 0.072 0.000 0.771 63 G HN 1.448 nan 8.290 nan 0.000 0.485 64 A N 1.042 123.958 122.820 0.160 0.000 2.591 64 A HA 0.425 4.745 4.320 -0.000 0.000 0.244 64 A C 0.406 178.033 177.584 0.072 0.000 1.031 64 A CA 0.982 53.097 52.037 0.131 0.000 0.767 64 A CB 0.115 19.247 19.000 0.220 0.000 0.942 64 A HN 0.299 nan 8.150 nan 0.000 0.514 65 Q N 2.916 122.740 119.800 0.039 0.000 2.394 65 Q HA 0.340 4.680 4.340 -0.000 0.000 0.259 65 Q C -2.533 173.477 176.000 0.018 0.000 1.021 65 Q CA -1.673 54.149 55.803 0.032 0.000 0.805 65 Q CB 1.514 30.267 28.738 0.025 0.000 1.226 65 Q HN 0.482 nan 8.270 nan 0.000 0.476 66 P HA 0.099 nan 4.420 nan 0.000 0.272 66 P C -0.204 177.099 177.300 0.005 0.000 1.240 66 P CA 0.056 63.166 63.100 0.017 0.000 0.791 66 P CB 0.732 32.462 31.700 0.051 0.000 0.978 67 T N 0.256 114.803 114.554 -0.013 0.000 2.881 67 T HA 0.095 4.445 4.350 -0.000 0.000 0.278 67 T C 1.056 175.740 174.700 -0.027 0.000 0.982 67 T CA -0.337 61.750 62.100 -0.022 0.000 0.989 67 T CB 0.320 69.168 68.868 -0.035 0.000 1.058 67 T HN 0.357 nan 8.240 nan 0.000 0.529 68 D N 1.031 121.412 120.400 -0.032 0.000 2.078 68 D HA -0.112 4.528 4.640 -0.000 0.000 0.193 68 D C 2.154 178.416 176.300 -0.064 0.000 0.990 68 D CA 1.545 55.520 54.000 -0.041 0.000 0.827 68 D CB -0.540 40.237 40.800 -0.038 0.000 0.975 68 D HN 0.621 nan 8.370 nan 0.000 0.451 69 T N -0.484 114.023 114.554 -0.078 0.000 3.155 69 T HA 0.072 4.422 4.350 -0.000 0.000 0.264 69 T C 1.450 176.050 174.700 -0.166 0.000 1.160 69 T CA 1.151 63.177 62.100 -0.123 0.000 1.075 69 T CB -0.050 68.744 68.868 -0.123 0.000 0.921 69 T HN 0.117 nan 8.240 nan 0.000 0.533 70 A N 0.240 122.993 122.820 -0.113 0.000 2.115 70 A HA 0.371 4.691 4.320 -0.000 0.000 0.211 70 A C 2.278 179.822 177.584 -0.066 0.000 1.169 70 A CA 0.400 52.372 52.037 -0.108 0.000 0.787 70 A CB -0.292 18.668 19.000 -0.067 0.000 0.858 70 A HN 0.483 nan 8.150 nan 0.000 0.474 71 R N 0.165 120.648 120.500 -0.028 0.000 2.055 71 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 71 R C 2.425 178.728 176.300 0.006 0.000 1.135 71 R CA 1.351 57.481 56.100 0.050 0.000 0.959 71 R CB -0.317 30.002 30.300 0.031 0.000 0.854 71 R HN 0.506 nan 8.270 nan 0.000 0.431 72 R N 0.693 121.149 120.500 -0.072 0.000 2.134 72 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 72 R C 2.045 178.267 176.300 -0.130 0.000 1.143 72 R CA 2.054 58.092 56.100 -0.104 0.000 0.957 72 R CB -0.563 29.662 30.300 -0.125 0.000 0.867 72 R HN 0.295 nan 8.270 nan 0.000 0.441 73 L N 0.540 121.642 121.223 -0.201 0.000 2.005 73 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 73 L C 2.715 179.492 176.870 -0.155 0.000 1.072 73 L CA 1.209 55.887 54.840 -0.270 0.000 0.744 73 L CB -0.542 41.279 42.059 -0.397 0.000 0.895 73 L HN 0.297 nan 8.230 nan 0.000 0.433 74 L N -0.358 120.820 121.223 -0.076 0.000 1.963 74 L HA -0.328 4.012 4.340 -0.000 0.000 0.220 74 L C 2.949 179.856 176.870 0.062 0.000 1.076 74 L CA 1.611 56.443 54.840 -0.012 0.000 0.772 74 L CB -0.593 41.493 42.059 0.045 0.000 0.892 74 L HN 0.321 nan 8.230 nan 0.000 0.435 75 R N 0.131 120.760 120.500 0.216 0.000 2.112 75 R HA -0.309 4.031 4.340 -0.000 0.000 0.242 75 R C 2.247 178.586 176.300 0.065 0.000 1.137 75 R CA 2.476 58.720 56.100 0.240 0.000 0.944 75 R CB -0.517 29.814 30.300 0.051 0.000 0.857 75 R HN 0.440 nan 8.270 nan 0.000 0.435 76 Q N -0.580 119.204 119.800 -0.027 0.000 2.248 76 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 76 Q C 1.374 177.323 176.000 -0.086 0.000 0.984 76 Q CA 1.822 57.581 55.803 -0.074 0.000 0.875 76 Q CB -0.069 28.582 28.738 -0.144 0.000 0.910 76 Q HN 0.542 nan 8.270 nan 0.000 0.433 77 A N -0.575 122.195 122.820 -0.084 0.000 2.275 77 A HA 0.371 4.691 4.320 -0.000 0.000 0.212 77 A C 0.953 178.513 177.584 -0.039 0.000 1.201 77 A CA 0.500 52.482 52.037 -0.090 0.000 0.843 77 A CB -0.160 18.768 19.000 -0.121 0.000 0.873 77 A HN 0.464 nan 8.150 nan 0.000 0.492 78 G N -0.560 108.245 108.800 0.009 0.000 2.422 78 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.290 78 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.290 78 G C 0.496 175.413 174.900 0.028 0.000 1.059 78 G CA 0.190 45.317 45.100 0.045 0.000 1.242 78 G HN 0.689 nan 8.290 nan 0.000 0.520 79 V N -0.261 119.674 119.914 0.036 0.000 2.599 79 V HA 0.083 4.203 4.120 -0.000 0.000 0.245 79 V C 2.355 178.310 176.094 -0.231 0.000 1.046 79 V CA 2.029 64.226 62.300 -0.172 0.000 1.065 79 V CB -0.581 30.998 31.823 -0.406 0.000 0.703 79 V HN 0.480 nan 8.190 nan 0.000 0.464 80 F N 0.167 120.102 119.950 -0.025 0.000 2.416 80 F HA 0.220 4.747 4.527 0.000 0.000 0.296 80 F C 1.447 177.235 175.800 -0.019 0.000 1.099 80 F CA -0.296 57.692 58.000 -0.021 0.000 1.427 80 F CB -0.417 38.569 39.000 -0.023 0.000 1.079 80 F HN -0.077 nan 8.300 nan 0.000 0.536 81 R N 2.811 123.413 120.500 0.171 0.000 2.526 81 R HA -0.131 4.209 4.340 -0.000 0.000 0.319 81 R C 1.382 177.713 176.300 0.051 0.000 0.888 81 R CA 0.382 56.534 56.100 0.087 0.000 1.127 81 R CB 0.255 30.589 30.300 0.057 0.000 0.888 81 R HN 0.388 nan 8.270 nan 0.000 0.410 82 Q N 3.106 122.932 119.800 0.043 0.000 2.369 82 Q HA 0.094 4.434 4.340 -0.000 0.000 0.254 82 Q C -0.588 175.422 176.000 0.016 0.000 0.858 82 Q CA 0.184 56.002 55.803 0.025 0.000 0.961 82 Q CB 0.614 29.367 28.738 0.026 0.000 1.119 82 Q HN 0.678 nan 8.270 nan 0.000 0.538 83 E N 0.000 120.211 120.200 0.018 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.705 29.700 0.008 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440