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 3ms0_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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 V N 2.214 122.111 119.914 -0.027 0.000 2.694 2 V HA 0.364 4.484 4.120 0.000 0.000 0.306 2 V C -0.414 175.652 176.094 -0.047 0.000 1.054 2 V CA 0.766 63.034 62.300 -0.054 0.000 1.161 2 V CB -0.010 31.774 31.823 -0.065 0.000 0.916 2 V HN 0.782 nan 8.190 nan 0.000 0.490 3 K N 5.464 125.824 120.400 -0.067 0.000 2.532 3 K HA 0.544 4.864 4.320 0.000 0.000 0.265 3 K C -1.670 174.892 176.600 -0.064 0.000 0.948 3 K CA -0.825 55.435 56.287 -0.045 0.000 0.842 3 K CB 2.212 34.696 32.500 -0.028 0.000 1.392 3 K HN 0.518 nan 8.250 nan 0.000 0.436 4 I N 2.816 123.364 120.570 -0.036 0.000 2.353 4 I HA 0.439 4.609 4.170 0.000 0.000 0.293 4 I C 0.114 176.216 176.117 -0.024 0.000 0.992 4 I CA -0.080 61.199 61.300 -0.035 0.000 1.268 4 I CB 0.883 38.881 38.000 -0.003 0.000 1.387 4 I HN 0.583 nan 8.210 nan 0.000 0.478 5 R N 4.073 124.560 120.500 -0.022 0.000 2.756 5 R HA 0.631 4.971 4.340 0.000 0.000 0.273 5 R C -1.979 174.330 176.300 0.016 0.000 1.030 5 R CA -1.087 55.003 56.100 -0.015 0.000 0.887 5 R CB 0.617 30.910 30.300 -0.011 0.000 1.274 5 R HN 0.189 nan 8.270 nan 0.000 0.461 6 L N 1.583 122.822 121.223 0.027 0.000 2.260 6 L HA 0.489 4.829 4.340 0.000 0.000 0.289 6 L C 0.034 177.035 176.870 0.218 0.000 1.057 6 L CA -0.106 54.815 54.840 0.135 0.000 0.811 6 L CB 1.247 43.338 42.059 0.054 0.000 1.184 6 L HN 0.788 nan 8.230 nan 0.000 0.429 7 A N 4.997 127.947 122.820 0.218 0.000 2.279 7 A HA 0.447 4.767 4.320 0.000 0.000 0.306 7 A C 0.501 178.115 177.584 0.050 0.000 1.300 7 A CA -0.534 51.581 52.037 0.129 0.000 0.925 7 A CB -0.045 19.075 19.000 0.200 0.000 1.152 7 A HN 0.711 nan 8.150 nan 0.000 0.544 8 R N 1.670 122.108 120.500 -0.105 0.000 2.694 8 R HA 0.523 4.863 4.340 0.000 0.000 0.268 8 R C -1.056 174.921 176.300 -0.538 0.000 1.061 8 R CA 0.530 56.468 56.100 -0.271 0.000 1.133 8 R CB 0.291 30.412 30.300 -0.299 0.000 1.020 8 R HN 0.629 nan 8.270 nan 0.000 0.475 9 F N -0.463 119.442 119.950 -0.076 0.000 3.413 9 F HA 0.467 4.994 4.527 0.000 0.000 0.328 9 F C 0.513 176.296 175.800 -0.028 0.000 1.209 9 F CA 0.249 58.238 58.000 -0.017 0.000 0.930 9 F CB 0.435 39.453 39.000 0.030 0.000 1.559 9 F HN 0.794 nan 8.300 nan 0.000 0.523 10 G N 0.800 109.748 108.800 0.247 0.000 2.880 10 G HA2 -0.074 3.886 3.960 0.000 0.000 0.617 10 G HA3 -0.074 3.886 3.960 0.000 0.000 0.617 10 G C -0.464 174.479 174.900 0.072 0.000 1.493 10 G CA -0.506 44.660 45.100 0.110 0.000 0.916 10 G HN 0.702 nan 8.290 nan 0.000 0.553 11 S N -0.066 115.666 115.700 0.054 0.000 2.606 11 S HA 0.317 4.787 4.470 0.000 0.000 0.257 11 S C 0.993 175.616 174.600 0.038 0.000 1.327 11 S CA 0.291 58.517 58.200 0.044 0.000 0.984 11 S CB 0.792 64.020 63.200 0.046 0.000 0.941 11 S HN 0.831 nan 8.310 nan 0.000 0.576 12 K N 0.272 120.691 120.400 0.032 0.000 2.414 12 K HA -0.046 4.274 4.320 0.000 0.000 0.272 12 K C 0.124 176.772 176.600 0.080 0.000 0.993 12 K CA 0.058 56.342 56.287 -0.005 0.000 0.964 12 K CB -0.001 32.508 32.500 0.014 0.000 0.925 12 K HN 0.725 nan 8.250 nan 0.000 0.487 13 H N -0.033 119.046 119.070 0.015 0.000 3.329 13 H HA -0.218 4.338 4.556 0.000 0.000 0.245 13 H C -0.471 174.873 175.328 0.026 0.000 1.099 13 H CA 1.216 57.275 56.048 0.018 0.000 1.186 13 H CB -1.035 28.736 29.762 0.015 0.000 1.243 13 H HN 0.606 nan 8.280 nan 0.000 0.319 14 N N 0.760 119.528 118.700 0.114 0.000 2.696 14 N HA 0.199 4.940 4.740 0.000 0.000 0.308 14 N C -2.901 172.696 175.510 0.145 0.000 1.915 14 N CA -1.714 51.415 53.050 0.132 0.000 0.906 14 N CB 0.689 39.259 38.487 0.139 0.000 1.284 14 N HN 0.025 nan 8.380 nan 0.000 0.488 15 P HA 0.102 nan 4.420 nan 0.000 0.265 15 P C -0.890 176.350 177.300 -0.101 0.000 1.193 15 P CA 0.529 63.576 63.100 -0.088 0.000 0.765 15 P CB 0.368 32.009 31.700 -0.099 0.000 0.823 16 H N 1.167 120.163 119.070 -0.124 0.000 2.596 16 H HA 0.272 4.828 4.556 0.000 0.000 0.240 16 H C -0.530 174.872 175.328 0.123 0.000 1.406 16 H CA -0.307 55.764 56.048 0.038 0.000 1.504 16 H CB -0.371 29.425 29.762 0.057 0.000 1.688 16 H HN 0.325 nan 8.280 nan 0.000 0.546 17 Y N 0.937 121.431 120.300 0.323 0.000 2.459 17 Y HA 0.112 4.662 4.550 0.000 0.000 0.349 17 Y C 1.047 177.180 175.900 0.389 0.000 1.266 17 Y CA 0.305 58.610 58.100 0.340 0.000 1.483 17 Y CB 0.641 39.300 38.460 0.330 0.000 1.362 17 Y HN 0.353 nan 8.280 nan 0.000 0.628 18 R N 2.654 123.461 120.500 0.512 0.000 2.545 18 R HA 0.383 4.723 4.340 0.000 0.000 0.289 18 R C -1.555 174.884 176.300 0.232 0.000 1.327 18 R CA -0.445 55.889 56.100 0.391 0.000 1.040 18 R CB 0.198 30.766 30.300 0.448 0.000 1.176 18 R HN 0.725 nan 8.270 nan 0.000 0.518 19 I N 4.303 124.974 120.570 0.169 0.000 2.741 19 I HA 0.016 4.186 4.170 0.000 0.000 0.288 19 I C 0.097 176.208 176.117 -0.010 0.000 1.192 19 I CA 0.537 61.873 61.300 0.059 0.000 1.426 19 I CB 0.667 38.678 38.000 0.018 0.000 1.367 19 I HN 0.301 nan 8.210 nan 0.000 0.563 20 V N 6.949 126.840 119.914 -0.037 0.000 3.225 20 V HA 0.446 4.566 4.120 0.000 0.000 0.293 20 V C -0.987 175.048 176.094 -0.099 0.000 1.405 20 V CA -0.741 61.489 62.300 -0.118 0.000 1.038 20 V CB 2.682 34.352 31.823 -0.256 0.000 1.123 20 V HN 0.480 nan 8.190 nan 0.000 0.447 21 V N 2.322 122.138 119.914 -0.164 0.000 2.472 21 V HA 1.009 5.130 4.120 0.000 0.000 0.290 21 V C 0.083 176.079 176.094 -0.163 0.000 1.037 21 V CA 0.820 62.975 62.300 -0.242 0.000 0.908 21 V CB 0.764 32.231 31.823 -0.593 0.000 0.985 21 V HN 1.396 nan 8.190 nan 0.000 0.454 22 T N 0.186 114.663 114.554 -0.128 0.000 2.606 22 T HA 0.492 4.842 4.350 0.000 0.000 0.232 22 T C -1.126 173.525 174.700 -0.080 0.000 0.853 22 T CA -0.034 62.028 62.100 -0.064 0.000 1.301 22 T CB 1.227 70.102 68.868 0.012 0.000 1.633 22 T HN 0.853 nan 8.240 nan 0.000 0.448 23 D N -0.782 119.593 120.400 -0.042 0.000 2.934 23 D HA 0.600 5.240 4.640 0.000 0.000 0.230 23 D C 0.953 177.240 176.300 -0.022 0.000 1.204 23 D CA -0.114 53.864 54.000 -0.037 0.000 0.873 23 D CB 2.351 43.133 40.800 -0.031 0.000 1.645 23 D HN 0.752 nan 8.370 nan 0.000 0.502 24 A N 3.547 126.355 122.820 -0.020 0.000 2.084 24 A HA -0.163 4.157 4.320 0.000 0.000 0.221 24 A C 1.514 179.092 177.584 -0.010 0.000 1.161 24 A CA 1.136 53.165 52.037 -0.013 0.000 0.653 24 A CB -0.231 18.762 19.000 -0.012 0.000 0.802 24 A HN 0.574 nan 8.150 nan 0.000 0.457 25 R N -0.588 119.905 120.500 -0.011 0.000 2.547 25 R HA 0.168 4.508 4.340 0.000 0.000 0.258 25 R C 0.078 176.373 176.300 -0.009 0.000 1.115 25 R CA -0.097 55.997 56.100 -0.009 0.000 1.152 25 R CB 0.084 30.379 30.300 -0.009 0.000 1.221 25 R HN 0.255 nan 8.270 nan 0.000 0.539 26 R N 1.229 121.724 120.500 -0.008 0.000 2.943 26 R HA 0.322 4.662 4.340 0.000 0.000 0.246 26 R C 0.167 176.463 176.300 -0.006 0.000 1.201 26 R CA -0.679 55.416 56.100 -0.007 0.000 1.056 26 R CB 0.863 31.162 30.300 -0.003 0.000 1.243 26 R HN -0.038 nan 8.270 nan 0.000 0.498 27 K N 0.376 120.771 120.400 -0.008 0.000 2.210 27 K HA 0.344 4.664 4.320 0.000 0.000 0.236 27 K C 0.878 177.473 176.600 -0.008 0.000 1.016 27 K CA -0.575 55.706 56.287 -0.010 0.000 0.913 27 K CB 1.290 33.780 32.500 -0.017 0.000 1.141 27 K HN 0.479 nan 8.250 nan 0.000 0.462 28 R N 0.053 120.544 120.500 -0.014 0.000 2.070 28 R HA -0.132 4.208 4.340 0.000 0.000 0.232 28 R C 0.469 176.742 176.300 -0.044 0.000 1.138 28 R CA 2.107 58.199 56.100 -0.014 0.000 0.936 28 R CB -0.212 30.079 30.300 -0.014 0.000 0.839 28 R HN 0.621 nan 8.270 nan 0.000 0.429 29 D N 0.184 120.533 120.400 -0.084 0.000 2.319 29 D HA 0.108 4.748 4.640 0.000 0.000 0.230 29 D C 0.290 176.545 176.300 -0.075 0.000 1.094 29 D CA 0.378 54.286 54.000 -0.152 0.000 0.856 29 D CB 0.228 40.917 40.800 -0.185 0.000 0.915 29 D HN 0.382 nan 8.370 nan 0.000 0.517 30 G N 0.396 109.177 108.800 -0.031 0.000 2.653 30 G HA2 0.028 3.989 3.960 0.000 0.000 0.265 30 G HA3 0.028 3.989 3.960 0.000 0.000 0.265 30 G C 0.246 175.127 174.900 -0.031 0.000 1.237 30 G CA -0.564 44.521 45.100 -0.025 0.000 0.946 30 G HN 0.090 nan 8.290 nan 0.000 0.522 31 K N -0.614 119.738 120.400 -0.080 0.000 2.414 31 K HA 0.183 4.503 4.320 0.000 0.000 0.272 31 K C -0.684 175.856 176.600 -0.100 0.000 0.993 31 K CA -0.019 56.157 56.287 -0.185 0.000 0.964 31 K CB 0.184 32.599 32.500 -0.142 0.000 0.925 31 K HN 0.568 nan 8.250 nan 0.000 0.487 32 Y N 0.971 121.287 120.300 0.026 0.000 2.602 32 Y HA 0.361 4.912 4.550 0.000 0.000 0.342 32 Y C 0.689 176.578 175.900 -0.019 0.000 1.029 32 Y CA -1.472 56.628 58.100 0.000 0.000 1.080 32 Y CB 0.640 39.117 38.460 0.027 0.000 1.284 32 Y HN 0.252 nan 8.280 nan 0.000 0.485 33 I N 0.005 120.685 120.570 0.184 0.000 2.406 33 I HA 0.045 4.215 4.170 0.000 0.000 0.249 33 I C 0.405 176.606 176.117 0.141 0.000 1.122 33 I CA 1.336 62.672 61.300 0.059 0.000 1.431 33 I CB -0.534 37.361 38.000 -0.175 0.000 1.087 33 I HN 0.764 nan 8.210 nan 0.000 0.424 34 E N 1.136 121.408 120.200 0.119 0.000 2.647 34 E HA 0.085 4.435 4.350 0.000 0.000 0.320 34 E C -1.086 175.485 176.600 -0.049 0.000 0.951 34 E CA -0.331 56.146 56.400 0.128 0.000 0.809 34 E CB 1.853 31.712 29.700 0.265 0.000 1.295 34 E HN 0.082 nan 8.360 nan 0.000 0.407 35 K N 5.724 126.029 120.400 -0.159 0.000 2.349 35 K HA 0.212 4.532 4.320 0.000 0.000 0.289 35 K C 1.311 177.876 176.600 -0.058 0.000 1.064 35 K CA -0.073 56.053 56.287 -0.268 0.000 0.947 35 K CB 0.247 32.545 32.500 -0.337 0.000 1.007 35 K HN 0.576 nan 8.250 nan 0.000 0.478 36 I N 0.693 121.240 120.570 -0.037 0.000 2.927 36 I HA 0.351 4.521 4.170 0.000 0.000 0.268 36 I C 0.751 176.843 176.117 -0.043 0.000 1.153 36 I CA -0.158 61.146 61.300 0.006 0.000 1.459 36 I CB 0.458 38.487 38.000 0.048 0.000 1.149 36 I HN 0.605 nan 8.210 nan 0.000 0.443 37 G N 0.338 109.105 108.800 -0.055 0.000 2.548 37 G HA2 0.528 4.488 3.960 0.000 0.000 0.301 37 G HA3 0.528 4.488 3.960 0.000 0.000 0.301 37 G C -1.909 172.981 174.900 -0.017 0.000 1.349 37 G CA -0.403 44.611 45.100 -0.144 0.000 0.792 37 G HN 0.312 nan 8.290 nan 0.000 0.481 38 Y N -1.824 118.528 120.300 0.087 0.000 2.665 38 Y HA 0.890 5.440 4.550 0.000 0.000 0.336 38 Y C -1.131 174.919 175.900 0.249 0.000 1.085 38 Y CA -2.423 55.776 58.100 0.164 0.000 1.096 38 Y CB 1.899 40.441 38.460 0.137 0.000 1.301 38 Y HN 0.922 nan 8.280 nan 0.000 0.493 39 Y N 0.481 121.034 120.300 0.421 0.000 2.480 39 Y HA 0.449 4.999 4.550 0.000 0.000 0.329 39 Y C -2.306 173.795 175.900 0.335 0.000 1.127 39 Y CA -1.158 57.139 58.100 0.327 0.000 1.037 39 Y CB 1.940 40.530 38.460 0.216 0.000 1.320 39 Y HN 0.834 nan 8.280 nan 0.000 0.446 40 D N 7.946 128.057 120.400 -0.483 0.000 2.440 40 D HA 0.395 5.035 4.640 0.000 0.000 0.239 40 D C -2.127 173.698 176.300 -0.791 0.000 1.084 40 D CA -2.605 51.075 54.000 -0.534 0.000 0.843 40 D CB 2.452 43.097 40.800 -0.257 0.000 1.097 40 D HN 0.368 nan 8.370 nan 0.000 0.531 41 P HA -0.063 nan 4.420 nan 0.000 0.221 41 P C 0.899 178.108 177.300 -0.152 0.000 1.150 41 P CA 0.592 63.593 63.100 -0.164 0.000 0.800 41 P CB 0.526 32.369 31.700 0.238 0.000 0.787 42 R N 0.127 120.509 120.500 -0.197 0.000 2.276 42 R HA 0.100 4.440 4.340 0.000 0.000 0.196 42 R C 0.439 176.598 176.300 -0.235 0.000 0.961 42 R CA 0.010 56.011 56.100 -0.164 0.000 1.024 42 R CB -0.333 29.902 30.300 -0.108 0.000 0.940 42 R HN 0.144 nan 8.270 nan 0.000 0.480 43 K N 0.755 120.971 120.400 -0.306 0.000 3.653 43 K HA -0.183 4.137 4.320 0.000 0.000 0.275 43 K C 0.865 177.318 176.600 -0.245 0.000 0.962 43 K CA 0.701 56.722 56.287 -0.443 0.000 0.773 43 K CB -1.568 30.373 32.500 -0.932 0.000 1.463 43 K HN 0.440 nan 8.250 nan 0.000 0.450 44 T N -2.791 111.715 114.554 -0.080 0.000 2.623 44 T HA -0.122 4.228 4.350 0.000 0.000 0.254 44 T C 1.366 176.085 174.700 0.031 0.000 1.075 44 T CA 1.202 63.294 62.100 -0.014 0.000 1.177 44 T CB -0.378 68.517 68.868 0.046 0.000 0.869 44 T HN 0.525 nan 8.240 nan 0.000 0.403 45 T N 0.695 115.310 114.554 0.103 0.000 2.849 45 T HA 0.383 4.733 4.350 0.000 0.000 0.284 45 T C -1.995 172.852 174.700 0.245 0.000 1.004 45 T CA -1.674 60.507 62.100 0.135 0.000 1.021 45 T CB 0.807 69.749 68.868 0.124 0.000 1.013 45 T HN 0.179 nan 8.240 nan 0.000 0.527 46 P HA 0.180 nan 4.420 nan 0.000 0.263 46 P C -0.393 177.068 177.300 0.268 0.000 1.386 46 P CA 0.267 63.543 63.100 0.293 0.000 0.797 46 P CB -0.069 31.732 31.700 0.168 0.000 1.381 47 D N -0.448 120.121 120.400 0.280 0.000 2.740 47 D HA 0.036 4.676 4.640 0.000 0.000 0.301 47 D C 1.103 177.556 176.300 0.254 0.000 1.408 47 D CA -0.279 53.832 54.000 0.185 0.000 0.808 47 D CB -0.415 40.501 40.800 0.193 0.000 1.128 47 D HN 0.346 nan 8.370 nan 0.000 0.465 48 W N 0.930 122.296 121.300 0.111 0.000 3.109 48 W HA 0.282 4.942 4.660 0.000 0.000 0.242 48 W C -0.354 176.238 176.519 0.122 0.000 1.318 48 W CA -0.088 57.292 57.345 0.059 0.000 1.491 48 W CB -0.601 28.817 29.460 -0.070 0.000 1.120 48 W HN -0.055 nan 8.180 nan 0.000 0.715 49 L N 0.925 122.078 121.223 -0.116 0.000 2.643 49 L HA 0.564 4.904 4.340 0.000 0.000 0.256 49 L C -1.358 175.326 176.870 -0.310 0.000 0.931 49 L CA -1.019 53.712 54.840 -0.182 0.000 0.895 49 L CB 1.782 43.628 42.059 -0.356 0.000 1.430 49 L HN -0.113 nan 8.230 nan 0.000 0.419 50 K N 3.624 123.746 120.400 -0.463 0.000 2.583 50 K HA 0.709 5.029 4.320 0.000 0.000 0.260 50 K C -2.409 173.940 176.600 -0.419 0.000 0.931 50 K CA -0.363 55.632 56.287 -0.487 0.000 0.849 50 K CB 2.099 34.200 32.500 -0.666 0.000 1.347 50 K HN 0.453 nan 8.250 nan 0.000 0.425 51 V N 2.726 122.488 119.914 -0.254 0.000 2.733 51 V HA 0.220 4.340 4.120 0.000 0.000 0.306 51 V C -0.459 175.559 176.094 -0.128 0.000 1.084 51 V CA -0.987 61.207 62.300 -0.176 0.000 0.905 51 V CB 1.799 33.538 31.823 -0.140 0.000 1.010 51 V HN 0.743 nan 8.190 nan 0.000 0.424 52 D N 3.403 123.749 120.400 -0.091 0.000 2.489 52 D HA 0.040 4.680 4.640 0.000 0.000 0.237 52 D C 1.395 177.660 176.300 -0.058 0.000 1.212 52 D CA 0.182 54.145 54.000 -0.062 0.000 1.058 52 D CB 1.205 41.986 40.800 -0.031 0.000 1.098 52 D HN 0.543 nan 8.370 nan 0.000 0.509 53 V N 1.416 121.282 119.914 -0.080 0.000 2.568 53 V HA -0.201 3.919 4.120 0.000 0.000 0.253 53 V C 1.881 177.928 176.094 -0.080 0.000 1.072 53 V CA 1.096 63.339 62.300 -0.095 0.000 1.084 53 V CB -0.278 31.480 31.823 -0.109 0.000 0.676 53 V HN 0.239 nan 8.190 nan 0.000 0.469 54 E N 1.536 121.694 120.200 -0.069 0.000 2.012 54 E HA -0.177 4.173 4.350 0.000 0.000 0.197 54 E C 2.445 179.001 176.600 -0.073 0.000 1.007 54 E CA 1.980 58.337 56.400 -0.072 0.000 0.816 54 E CB -0.398 29.256 29.700 -0.077 0.000 0.762 54 E HN 0.673 nan 8.360 nan 0.000 0.451 55 R N 0.534 120.987 120.500 -0.079 0.000 2.237 55 R HA 0.050 4.390 4.340 0.000 0.000 0.219 55 R C 2.231 178.520 176.300 -0.018 0.000 1.080 55 R CA 0.748 56.778 56.100 -0.116 0.000 0.995 55 R CB -0.234 30.009 30.300 -0.095 0.000 0.875 55 R HN 0.088 nan 8.270 nan 0.000 0.462 56 A N 1.574 124.415 122.820 0.036 0.000 1.877 56 A HA -0.132 4.189 4.320 0.000 0.000 0.216 56 A C 2.056 179.656 177.584 0.026 0.000 1.186 56 A CA 0.946 53.028 52.037 0.075 0.000 0.620 56 A CB -0.243 18.746 19.000 -0.019 0.000 0.822 56 A HN 0.071 nan 8.150 nan 0.000 0.443 57 R N -1.702 118.777 120.500 -0.035 0.000 2.105 57 R HA -0.163 4.177 4.340 0.000 0.000 0.239 57 R C 1.970 178.255 176.300 -0.024 0.000 1.135 57 R CA 1.684 57.758 56.100 -0.043 0.000 0.967 57 R CB -0.940 29.329 30.300 -0.052 0.000 0.861 57 R HN 0.755 nan 8.270 nan 0.000 0.442 58 Y N -0.168 120.013 120.300 -0.200 0.000 2.089 58 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 58 Y C 1.956 177.704 175.900 -0.253 0.000 1.139 58 Y CA 1.631 59.538 58.100 -0.321 0.000 1.123 58 Y CB -0.708 37.406 38.460 -0.577 0.000 0.980 58 Y HN 0.016 nan 8.280 nan 0.000 0.493 59 W N 0.096 121.388 121.300 -0.014 0.000 2.468 59 W HA -0.112 4.548 4.660 0.000 0.000 0.262 59 W C 2.011 178.466 176.519 -0.108 0.000 1.241 59 W CA 0.494 57.780 57.345 -0.098 0.000 1.232 59 W CB -0.210 29.262 29.460 0.020 0.000 1.124 59 W HN 0.116 nan 8.180 nan 0.000 0.597 60 L N -0.842 120.438 121.223 0.094 0.000 2.209 60 L HA -0.108 4.232 4.340 0.000 0.000 0.207 60 L C 2.662 179.523 176.870 -0.014 0.000 1.094 60 L CA 0.975 55.845 54.840 0.049 0.000 0.790 60 L CB -0.867 41.216 42.059 0.040 0.000 0.932 60 L HN -0.106 nan 8.230 nan 0.000 0.447 61 S N 0.212 115.859 115.700 -0.088 0.000 2.382 61 S HA -0.132 4.338 4.470 0.000 0.000 0.228 61 S C 1.790 176.313 174.600 -0.129 0.000 1.027 61 S CA 1.511 59.643 58.200 -0.113 0.000 0.991 61 S CB -0.149 62.959 63.200 -0.155 0.000 0.823 61 S HN 0.329 nan 8.310 nan 0.000 0.469 62 V N -1.117 118.682 119.914 -0.192 0.000 3.573 62 V HA 0.482 4.602 4.120 0.000 0.000 0.270 62 V C 0.961 177.038 176.094 -0.029 0.000 1.221 62 V CA 0.161 62.386 62.300 -0.125 0.000 1.163 62 V CB -1.470 30.257 31.823 -0.160 0.000 0.847 62 V HN 0.671 nan 8.190 nan 0.000 0.468 63 G N -0.207 108.588 108.800 -0.008 0.000 3.285 63 G HA2 0.408 4.368 3.960 0.000 0.000 0.685 63 G HA3 0.408 4.368 3.960 0.000 0.000 0.685 63 G C -0.357 174.570 174.900 0.044 0.000 0.938 63 G CA -0.108 45.004 45.100 0.021 0.000 0.778 63 G HN 2.124 nan 8.290 nan 0.000 0.515 64 A N 3.429 126.282 122.820 0.054 0.000 2.541 64 A HA 0.641 4.961 4.320 0.000 0.000 0.285 64 A C -0.127 177.483 177.584 0.043 0.000 1.058 64 A CA -0.478 51.588 52.037 0.049 0.000 0.886 64 A CB 1.054 20.099 19.000 0.074 0.000 1.411 64 A HN 0.881 nan 8.150 nan 0.000 0.403 65 Q N 2.542 122.357 119.800 0.025 0.000 2.262 65 Q HA 0.246 4.586 4.340 0.000 0.000 0.272 65 Q C -2.383 173.627 176.000 0.018 0.000 1.076 65 Q CA -0.898 54.918 55.803 0.022 0.000 0.905 65 Q CB 0.504 29.247 28.738 0.009 0.000 1.182 65 Q HN 0.488 nan 8.270 nan 0.000 0.390 66 P HA 0.185 nan 4.420 nan 0.000 0.281 66 P C -0.473 176.830 177.300 0.004 0.000 1.264 66 P CA -0.479 62.634 63.100 0.022 0.000 0.824 66 P CB 0.612 32.346 31.700 0.055 0.000 1.092 67 T N 0.385 114.931 114.554 -0.012 0.000 2.900 67 T HA 0.030 4.380 4.350 0.000 0.000 0.307 67 T C 1.069 175.750 174.700 -0.032 0.000 1.065 67 T CA -0.071 62.013 62.100 -0.028 0.000 1.105 67 T CB 0.055 68.895 68.868 -0.046 0.000 0.979 67 T HN 0.374 nan 8.240 nan 0.000 0.544 68 D N 1.655 122.032 120.400 -0.038 0.000 2.104 68 D HA -0.124 4.516 4.640 0.000 0.000 0.194 68 D C 2.432 178.698 176.300 -0.056 0.000 0.994 68 D CA 1.974 55.949 54.000 -0.042 0.000 0.830 68 D CB -0.510 40.266 40.800 -0.041 0.000 0.959 68 D HN 0.784 nan 8.370 nan 0.000 0.452 69 T N -1.455 113.052 114.554 -0.079 0.000 3.035 69 T HA 0.142 4.493 4.350 0.000 0.000 0.268 69 T C 1.931 176.547 174.700 -0.139 0.000 1.109 69 T CA 1.025 63.055 62.100 -0.117 0.000 1.119 69 T CB 0.047 68.821 68.868 -0.158 0.000 0.900 69 T HN 0.077 nan 8.240 nan 0.000 0.503 70 A N 2.014 124.774 122.820 -0.100 0.000 1.898 70 A HA 0.113 4.433 4.320 0.000 0.000 0.214 70 A C 2.578 180.152 177.584 -0.016 0.000 1.183 70 A CA 0.429 52.418 52.037 -0.079 0.000 0.622 70 A CB -0.412 18.558 19.000 -0.049 0.000 0.824 70 A HN 0.291 nan 8.150 nan 0.000 0.444 71 R N -0.028 120.480 120.500 0.014 0.000 2.117 71 R HA -0.182 4.158 4.340 0.000 0.000 0.243 71 R C 2.354 178.691 176.300 0.063 0.000 1.143 71 R CA 1.604 57.747 56.100 0.073 0.000 0.968 71 R CB -0.722 29.577 30.300 -0.002 0.000 0.863 71 R HN 0.716 nan 8.270 nan 0.000 0.444 72 R N 1.185 121.680 120.500 -0.008 0.000 2.080 72 R HA -0.129 4.211 4.340 0.000 0.000 0.236 72 R C 2.326 178.626 176.300 0.001 0.000 1.137 72 R CA 1.589 57.681 56.100 -0.014 0.000 0.943 72 R CB -0.496 29.773 30.300 -0.052 0.000 0.846 72 R HN 0.196 nan 8.270 nan 0.000 0.431 73 L N 0.960 122.150 121.223 -0.055 0.000 2.083 73 L HA -0.163 4.177 4.340 0.000 0.000 0.209 73 L C 2.577 179.436 176.870 -0.018 0.000 1.083 73 L CA 1.029 55.826 54.840 -0.073 0.000 0.752 73 L CB -0.417 41.545 42.059 -0.163 0.000 0.899 73 L HN 0.261 nan 8.230 nan 0.000 0.433 74 L N -0.664 120.583 121.223 0.039 0.000 2.156 74 L HA -0.150 4.190 4.340 0.000 0.000 0.208 74 L C 2.801 179.784 176.870 0.187 0.000 1.095 74 L CA 0.941 55.810 54.840 0.048 0.000 0.770 74 L CB -0.513 41.585 42.059 0.065 0.000 0.914 74 L HN 0.238 nan 8.230 nan 0.000 0.439 75 R N 0.390 121.085 120.500 0.326 0.000 2.062 75 R HA -0.155 4.185 4.340 0.000 0.000 0.231 75 R C 2.304 178.688 176.300 0.141 0.000 1.136 75 R CA 1.438 57.724 56.100 0.310 0.000 0.948 75 R CB -0.089 30.289 30.300 0.130 0.000 0.845 75 R HN 0.398 nan 8.270 nan 0.000 0.430 76 Q N -0.623 119.220 119.800 0.072 0.000 2.291 76 Q HA -0.076 4.264 4.340 0.000 0.000 0.206 76 Q C 1.786 177.779 176.000 -0.011 0.000 0.976 76 Q CA 1.207 57.028 55.803 0.030 0.000 0.875 76 Q CB 0.104 28.856 28.738 0.023 0.000 0.927 76 Q HN 0.409 nan 8.270 nan 0.000 0.450 77 A N 0.420 123.226 122.820 -0.023 0.000 2.123 77 A HA 0.231 4.551 4.320 0.000 0.000 0.214 77 A C 1.384 178.937 177.584 -0.052 0.000 1.152 77 A CA 0.743 52.739 52.037 -0.068 0.000 0.728 77 A CB -0.282 18.659 19.000 -0.099 0.000 0.814 77 A HN 0.404 nan 8.150 nan 0.000 0.464 78 G N -0.836 107.964 108.800 -0.001 0.000 2.324 78 G HA2 -0.170 3.790 3.960 0.000 0.000 0.292 78 G HA3 -0.170 3.790 3.960 0.000 0.000 0.292 78 G C 0.509 175.365 174.900 -0.072 0.000 1.079 78 G CA 0.239 45.348 45.100 0.014 0.000 1.026 78 G HN 0.679 nan 8.290 nan 0.000 0.506 79 V N -0.947 118.834 119.914 -0.222 0.000 2.878 79 V HA 0.099 4.219 4.120 0.000 0.000 0.250 79 V C 2.181 177.984 176.094 -0.485 0.000 1.075 79 V CA 1.995 64.015 62.300 -0.466 0.000 1.096 79 V CB -0.477 30.882 31.823 -0.772 0.000 0.724 79 V HN 0.503 nan 8.190 nan 0.000 0.467 80 F N -0.381 119.561 119.950 -0.014 0.000 2.714 80 F HA 0.311 4.838 4.527 0.000 0.000 0.294 80 F C 1.400 177.193 175.800 -0.011 0.000 1.120 80 F CA -0.373 57.620 58.000 -0.011 0.000 1.398 80 F CB -0.148 38.846 39.000 -0.011 0.000 1.120 80 F HN -0.086 nan 8.300 nan 0.000 0.589 81 R N 2.069 122.653 120.500 0.140 0.000 2.694 81 R HA 0.043 4.383 4.340 0.000 0.000 0.268 81 R C 1.034 177.359 176.300 0.042 0.000 1.061 81 R CA 0.727 56.876 56.100 0.081 0.000 1.133 81 R CB 0.480 30.813 30.300 0.055 0.000 1.020 81 R HN 0.312 nan 8.270 nan 0.000 0.475 82 Q N 0.772 120.592 119.800 0.033 0.000 1.917 82 Q HA 0.048 4.388 4.340 0.000 0.000 0.188 82 Q C -0.523 175.486 176.000 0.014 0.000 0.674 82 Q CA -0.048 55.766 55.803 0.018 0.000 0.789 82 Q CB 0.087 28.837 28.738 0.019 0.000 1.231 82 Q HN 0.646 nan 8.270 nan 0.000 0.408 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 56.408 56.400 0.013 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440