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 3huw_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 V N 2.456 122.389 119.914 0.032 0.000 2.461 2 V HA 0.528 4.648 4.120 0.000 0.000 0.275 2 V C -0.081 176.012 176.094 -0.001 0.000 1.047 2 V CA -0.015 62.282 62.300 -0.004 0.000 0.955 2 V CB 0.742 32.553 31.823 -0.019 0.000 0.988 2 V HN 0.859 nan 8.190 nan 0.000 0.471 3 K N 5.619 126.003 120.400 -0.026 0.000 2.210 3 K HA 0.631 4.952 4.320 0.000 0.000 0.236 3 K C -0.885 175.688 176.600 -0.045 0.000 1.016 3 K CA -0.864 55.414 56.287 -0.014 0.000 0.913 3 K CB 1.944 34.439 32.500 -0.008 0.000 1.141 3 K HN 0.628 nan 8.250 nan 0.000 0.462 4 I N 3.128 123.686 120.570 -0.020 0.000 2.464 4 I HA 0.266 4.436 4.170 0.000 0.000 0.277 4 I C -0.042 176.061 176.117 -0.023 0.000 1.040 4 I CA -0.546 60.733 61.300 -0.035 0.000 1.153 4 I CB 0.822 38.824 38.000 0.003 0.000 1.274 4 I HN 0.558 nan 8.210 nan 0.000 0.469 5 R N 4.585 125.061 120.500 -0.041 0.000 2.987 5 R HA 0.826 5.166 4.340 0.000 0.000 0.248 5 R C -1.717 174.569 176.300 -0.024 0.000 1.264 5 R CA -1.011 55.079 56.100 -0.018 0.000 1.026 5 R CB 1.336 31.629 30.300 -0.012 0.000 1.286 5 R HN 0.135 nan 8.270 nan 0.000 0.483 6 L N 0.423 121.661 121.223 0.025 0.000 2.334 6 L HA 0.601 4.941 4.340 0.000 0.000 0.275 6 L C -0.210 176.628 176.870 -0.054 0.000 1.036 6 L CA -0.517 54.358 54.840 0.057 0.000 0.807 6 L CB 1.825 44.054 42.059 0.283 0.000 1.231 6 L HN 0.916 nan 8.230 nan 0.000 0.438 7 A N 2.785 125.470 122.820 -0.225 0.000 2.923 7 A HA 0.394 4.714 4.320 0.000 0.000 0.343 7 A C 0.313 177.351 177.584 -0.911 0.000 1.199 7 A CA -0.659 51.083 52.037 -0.492 0.000 0.878 7 A CB -0.206 18.492 19.000 -0.503 0.000 1.104 7 A HN 0.698 nan 8.150 nan 0.000 0.483 8 R N 0.679 120.726 120.500 -0.756 0.000 2.478 8 R HA 0.007 4.347 4.340 0.000 0.000 0.277 8 R C -0.862 175.001 176.300 -0.728 0.000 0.913 8 R CA 1.247 56.770 56.100 -0.962 0.000 1.125 8 R CB -0.014 29.754 30.300 -0.886 0.000 0.863 8 R HN 0.501 nan 8.270 nan 0.000 0.426 9 F N 1.795 121.624 119.950 -0.201 0.000 3.345 9 F HA 0.518 5.045 4.527 0.000 0.000 0.253 9 F C 1.525 177.304 175.800 -0.035 0.000 1.576 9 F CA 0.412 58.367 58.000 -0.075 0.000 0.970 9 F CB -0.537 38.451 39.000 -0.021 0.000 1.808 9 F HN 0.784 nan 8.300 nan 0.000 0.354 10 G N 0.565 109.509 108.800 0.241 0.000 2.574 10 G HA2 -0.186 3.774 3.960 0.000 0.000 0.282 10 G HA3 -0.186 3.774 3.960 0.000 0.000 0.282 10 G C -0.002 174.949 174.900 0.086 0.000 1.257 10 G CA 0.049 45.214 45.100 0.107 0.000 0.956 10 G HN 0.693 nan 8.290 nan 0.000 0.560 11 S N -0.539 115.221 115.700 0.100 0.000 2.667 11 S HA 0.600 5.070 4.470 0.000 0.000 0.292 11 S C 0.372 175.009 174.600 0.062 0.000 1.108 11 S CA -0.075 58.166 58.200 0.069 0.000 0.992 11 S CB 1.271 64.514 63.200 0.071 0.000 1.269 11 S HN 0.802 nan 8.310 nan 0.000 0.528 12 K N 0.311 120.739 120.400 0.047 0.000 2.174 12 K HA 0.159 4.479 4.320 0.000 0.000 0.275 12 K C -0.331 176.321 176.600 0.087 0.000 1.015 12 K CA -0.075 56.206 56.287 -0.010 0.000 0.933 12 K CB 0.085 32.574 32.500 -0.019 0.000 1.025 12 K HN 0.689 nan 8.250 nan 0.000 0.463 13 H N 0.393 119.488 119.070 0.042 0.000 3.329 13 H HA -0.219 4.337 4.556 0.000 0.000 0.245 13 H C -0.574 174.787 175.328 0.055 0.000 1.099 13 H CA 1.361 57.434 56.048 0.041 0.000 1.186 13 H CB -1.024 28.756 29.762 0.030 0.000 1.243 13 H HN 0.633 nan 8.280 nan 0.000 0.319 14 N N 0.721 119.530 118.700 0.181 0.000 2.818 14 N HA 0.213 4.953 4.740 0.000 0.000 0.301 14 N C -2.900 172.763 175.510 0.255 0.000 1.821 14 N CA -1.636 51.539 53.050 0.209 0.000 0.930 14 N CB 0.667 39.289 38.487 0.225 0.000 1.263 14 N HN -0.023 nan 8.380 nan 0.000 0.487 15 P HA 0.012 nan 4.420 nan 0.000 0.258 15 P C -1.125 176.153 177.300 -0.038 0.000 1.187 15 P CA 0.722 63.902 63.100 0.134 0.000 0.767 15 P CB 0.144 31.964 31.700 0.200 0.000 0.770 16 H N 2.239 121.403 119.070 0.157 0.000 3.162 16 H HA 0.311 4.867 4.556 0.000 0.000 0.309 16 H C -0.547 174.893 175.328 0.187 0.000 1.156 16 H CA -0.337 55.824 56.048 0.188 0.000 1.586 16 H CB 0.045 29.881 29.762 0.124 0.000 1.740 16 H HN 0.301 nan 8.280 nan 0.000 0.525 17 Y N 1.048 121.407 120.300 0.098 0.000 2.326 17 Y HA 0.389 4.939 4.550 0.000 0.000 0.324 17 Y C 0.803 176.800 175.900 0.162 0.000 1.291 17 Y CA -0.771 57.377 58.100 0.079 0.000 1.348 17 Y CB 0.901 39.429 38.460 0.113 0.000 1.294 17 Y HN 0.413 nan 8.280 nan 0.000 0.525 18 R N 2.942 123.539 120.500 0.162 0.000 2.472 18 R HA 0.377 4.717 4.340 0.000 0.000 0.294 18 R C -1.136 175.174 176.300 0.017 0.000 1.243 18 R CA -0.472 55.728 56.100 0.167 0.000 1.023 18 R CB 0.100 30.568 30.300 0.281 0.000 1.157 18 R HN 0.609 nan 8.270 nan 0.000 0.530 19 I N 3.167 123.772 120.570 0.058 0.000 3.141 19 I HA 0.019 4.189 4.170 0.000 0.000 0.295 19 I C 0.538 176.569 176.117 -0.143 0.000 1.252 19 I CA 0.540 61.828 61.300 -0.019 0.000 1.406 19 I CB 0.393 38.382 38.000 -0.017 0.000 1.333 19 I HN 0.480 nan 8.210 nan 0.000 0.594 20 V N 4.897 124.714 119.914 -0.162 0.000 2.989 20 V HA 0.143 4.263 4.120 0.000 0.000 0.259 20 V C -1.388 174.578 176.094 -0.214 0.000 1.813 20 V CA -0.901 61.245 62.300 -0.258 0.000 0.939 20 V CB 2.053 33.550 31.823 -0.543 0.000 1.361 20 V HN 0.576 nan 8.190 nan 0.000 0.454 21 V N 5.223 124.965 119.914 -0.286 0.000 2.408 21 V HA 0.860 4.980 4.120 0.000 0.000 0.267 21 V C -0.032 175.893 176.094 -0.283 0.000 1.047 21 V CA 1.371 63.432 62.300 -0.398 0.000 0.937 21 V CB 0.984 32.227 31.823 -0.967 0.000 0.999 21 V HN 1.363 nan 8.190 nan 0.000 0.472 22 T N 4.632 119.074 114.554 -0.186 0.000 2.932 22 T HA 0.238 4.588 4.350 0.000 0.000 0.318 22 T C -1.103 173.550 174.700 -0.080 0.000 1.265 22 T CA -0.634 61.408 62.100 -0.097 0.000 1.036 22 T CB 1.510 70.371 68.868 -0.012 0.000 1.209 22 T HN 0.903 nan 8.240 nan 0.000 0.484 23 D N 2.692 123.058 120.400 -0.055 0.000 2.450 23 D HA 0.231 4.871 4.640 0.000 0.000 0.247 23 D C 1.482 177.771 176.300 -0.017 0.000 1.162 23 D CA 0.467 54.448 54.000 -0.031 0.000 0.879 23 D CB 1.563 42.351 40.800 -0.019 0.000 1.163 23 D HN 0.711 nan 8.370 nan 0.000 0.472 24 A N 6.516 129.330 122.820 -0.010 0.000 1.882 24 A HA -0.314 4.006 4.320 0.000 0.000 0.220 24 A C 2.170 179.753 177.584 -0.002 0.000 1.253 24 A CA 1.961 53.996 52.037 -0.004 0.000 0.664 24 A CB -0.479 18.523 19.000 0.004 0.000 0.838 24 A HN 0.842 nan 8.150 nan 0.000 0.460 25 R N -0.416 120.085 120.500 0.001 0.000 2.159 25 R HA -0.191 4.149 4.340 0.000 0.000 0.249 25 R C 1.262 177.562 176.300 0.000 0.000 1.136 25 R CA 1.542 57.643 56.100 0.001 0.000 0.951 25 R CB -0.665 29.637 30.300 0.003 0.000 0.876 25 R HN 0.568 nan 8.270 nan 0.000 0.440 26 R N 1.663 122.163 120.500 -0.001 0.000 3.136 26 R HA -0.104 4.236 4.340 0.000 0.000 0.288 26 R C 0.467 176.768 176.300 0.002 0.000 0.985 26 R CA 0.916 57.017 56.100 0.001 0.000 1.183 26 R CB -0.045 30.257 30.300 0.003 0.000 1.167 26 R HN 0.294 nan 8.270 nan 0.000 0.509 27 K N 0.323 120.726 120.400 0.005 0.000 2.139 27 K HA 0.250 4.570 4.320 0.000 0.000 0.243 27 K C 0.617 177.217 176.600 0.000 0.000 0.983 27 K CA -0.858 55.430 56.287 0.002 0.000 0.890 27 K CB 1.628 34.130 32.500 0.004 0.000 1.090 27 K HN 0.382 nan 8.250 nan 0.000 0.445 28 R N 0.936 121.427 120.500 -0.015 0.000 2.457 28 R HA -0.208 4.132 4.340 0.000 0.000 0.198 28 R C 0.562 176.834 176.300 -0.047 0.000 0.965 28 R CA 2.586 58.661 56.100 -0.042 0.000 0.807 28 R CB -0.735 29.529 30.300 -0.061 0.000 0.716 28 R HN 0.804 nan 8.270 nan 0.000 0.455 29 D N 0.519 120.884 120.400 -0.058 0.000 2.389 29 D HA 0.051 4.691 4.640 0.000 0.000 0.250 29 D C 0.541 176.908 176.300 0.111 0.000 1.136 29 D CA 1.003 54.994 54.000 -0.015 0.000 0.945 29 D CB -0.823 40.004 40.800 0.046 0.000 0.890 29 D HN 0.488 nan 8.370 nan 0.000 0.525 30 G N 0.439 109.284 108.800 0.075 0.000 2.590 30 G HA2 -0.057 3.903 3.960 0.000 0.000 0.276 30 G HA3 -0.057 3.903 3.960 0.000 0.000 0.276 30 G C 0.070 175.031 174.900 0.102 0.000 1.337 30 G CA -0.669 44.476 45.100 0.076 0.000 1.030 30 G HN 0.159 nan 8.290 nan 0.000 0.534 31 K N 0.428 120.840 120.400 0.019 0.000 2.273 31 K HA 0.275 4.596 4.320 0.000 0.000 0.287 31 K C -0.429 176.133 176.600 -0.064 0.000 1.089 31 K CA -0.510 55.724 56.287 -0.088 0.000 0.909 31 K CB 0.036 32.478 32.500 -0.096 0.000 1.123 31 K HN 0.488 nan 8.250 nan 0.000 0.473 32 Y N 2.625 122.920 120.300 -0.008 0.000 2.334 32 Y HA 0.225 4.775 4.550 0.000 0.000 0.325 32 Y C 1.085 176.937 175.900 -0.081 0.000 1.308 32 Y CA -1.211 56.858 58.100 -0.051 0.000 1.389 32 Y CB 0.287 38.720 38.460 -0.045 0.000 1.328 32 Y HN 0.267 nan 8.280 nan 0.000 0.532 33 I N -0.014 120.603 120.570 0.078 0.000 2.353 33 I HA -0.015 4.155 4.170 0.000 0.000 0.248 33 I C 0.408 176.526 176.117 0.002 0.000 1.119 33 I CA 1.360 62.613 61.300 -0.077 0.000 1.417 33 I CB -0.948 36.854 38.000 -0.329 0.000 1.078 33 I HN 0.921 nan 8.210 nan 0.000 0.421 34 E N 0.657 120.943 120.200 0.143 0.000 2.649 34 E HA 0.112 4.462 4.350 0.000 0.000 0.308 34 E C -0.876 175.786 176.600 0.103 0.000 1.017 34 E CA -0.547 55.965 56.400 0.187 0.000 0.848 34 E CB 1.484 31.224 29.700 0.066 0.000 1.240 34 E HN 0.050 nan 8.360 nan 0.000 0.421 35 K N 4.267 124.767 120.400 0.167 0.000 2.202 35 K HA 0.333 4.653 4.320 0.000 0.000 0.264 35 K C 0.828 177.424 176.600 -0.007 0.000 1.010 35 K CA 0.255 56.489 56.287 -0.088 0.000 0.940 35 K CB 0.537 33.063 32.500 0.044 0.000 0.983 35 K HN 0.582 nan 8.250 nan 0.000 0.475 36 I N -1.422 119.123 120.570 -0.043 0.000 4.922 36 I HA 0.422 4.592 4.170 0.000 0.000 0.331 36 I C 0.534 176.628 176.117 -0.038 0.000 1.260 36 I CA -0.497 60.799 61.300 -0.007 0.000 1.366 36 I CB 1.190 39.194 38.000 0.006 0.000 1.386 36 I HN 0.650 nan 8.210 nan 0.000 0.483 37 G N 1.014 109.784 108.800 -0.050 0.000 2.554 37 G HA2 0.565 4.525 3.960 0.000 0.000 0.306 37 G HA3 0.565 4.525 3.960 0.000 0.000 0.306 37 G C -2.200 172.695 174.900 -0.007 0.000 1.320 37 G CA -0.281 44.741 45.100 -0.131 0.000 0.800 37 G HN 0.292 nan 8.290 nan 0.000 0.481 38 Y N -2.061 118.296 120.300 0.096 0.000 2.544 38 Y HA 0.759 5.309 4.550 0.000 0.000 0.342 38 Y C -1.444 174.586 175.900 0.217 0.000 1.062 38 Y CA -2.450 55.746 58.100 0.161 0.000 1.023 38 Y CB 1.816 40.370 38.460 0.156 0.000 1.308 38 Y HN 0.802 nan 8.280 nan 0.000 0.457 39 Y N 2.482 122.998 120.300 0.359 0.000 2.584 39 Y HA 0.407 4.957 4.550 0.000 0.000 0.358 39 Y C -0.619 175.472 175.900 0.317 0.000 1.028 39 Y CA -1.812 56.453 58.100 0.274 0.000 1.148 39 Y CB 0.069 38.599 38.460 0.116 0.000 1.126 39 Y HN 0.833 nan 8.280 nan 0.000 0.658 40 D N 6.033 126.491 120.400 0.095 0.000 2.433 40 D HA 0.011 4.651 4.640 0.000 0.000 0.274 40 D C -1.563 174.518 176.300 -0.365 0.000 1.344 40 D CA -1.431 52.495 54.000 -0.123 0.000 0.989 40 D CB 1.235 42.093 40.800 0.096 0.000 1.116 40 D HN 0.358 nan 8.370 nan 0.000 0.533 41 P HA -0.075 nan 4.420 nan 0.000 0.239 41 P C 0.516 177.633 177.300 -0.305 0.000 1.184 41 P CA 0.496 63.182 63.100 -0.689 0.000 0.760 41 P CB 0.318 31.638 31.700 -0.634 0.000 0.884 42 R N -0.223 120.117 120.500 -0.266 0.000 2.362 42 R HA 0.150 4.491 4.340 0.000 0.000 0.227 42 R C 0.268 176.444 176.300 -0.207 0.000 0.905 42 R CA -0.396 55.583 56.100 -0.203 0.000 1.067 42 R CB -0.115 30.089 30.300 -0.159 0.000 1.078 42 R HN -0.112 nan 8.270 nan 0.000 0.516 43 K N 0.712 120.971 120.400 -0.234 0.000 3.078 43 K HA -0.153 4.167 4.320 0.000 0.000 0.261 43 K C 0.273 176.826 176.600 -0.077 0.000 0.947 43 K CA 1.309 57.430 56.287 -0.278 0.000 0.702 43 K CB -2.084 29.957 32.500 -0.764 0.000 1.318 43 K HN 0.297 nan 8.250 nan 0.000 0.473 44 T N -2.456 112.097 114.554 -0.002 0.000 3.252 44 T HA 0.051 4.401 4.350 0.000 0.000 0.250 44 T C 0.563 175.310 174.700 0.077 0.000 1.123 44 T CA 0.465 62.579 62.100 0.025 0.000 1.006 44 T CB 0.245 69.134 68.868 0.035 0.000 0.992 44 T HN 0.352 nan 8.240 nan 0.000 0.547 45 T N 1.432 116.067 114.554 0.135 0.000 3.097 45 T HA 0.330 4.680 4.350 0.000 0.000 0.332 45 T C -2.147 172.718 174.700 0.275 0.000 1.269 45 T CA -1.494 60.705 62.100 0.165 0.000 1.076 45 T CB 2.051 71.006 68.868 0.146 0.000 1.209 45 T HN -0.283 nan 8.240 nan 0.000 0.474 46 P HA -0.113 nan 4.420 nan 0.000 0.217 46 P C 0.157 177.641 177.300 0.307 0.000 1.158 46 P CA 1.501 64.758 63.100 0.261 0.000 0.887 46 P CB 0.113 31.903 31.700 0.150 0.000 0.792 47 D N -0.300 120.217 120.400 0.195 0.000 3.071 47 D HA 0.016 4.656 4.640 0.000 0.000 0.259 47 D C 1.412 177.782 176.300 0.116 0.000 1.331 47 D CA -0.332 53.710 54.000 0.070 0.000 0.861 47 D CB -0.949 39.903 40.800 0.087 0.000 1.059 47 D HN 0.475 nan 8.370 nan 0.000 0.486 48 W N 0.605 122.019 121.300 0.190 0.000 2.662 48 W HA 0.011 4.672 4.660 0.000 0.000 0.249 48 W C -0.329 176.388 176.519 0.330 0.000 1.251 48 W CA -0.052 57.424 57.345 0.218 0.000 1.277 48 W CB -0.453 29.073 29.460 0.110 0.000 1.140 48 W HN 0.017 nan 8.180 nan 0.000 0.645 49 L N 1.000 122.007 121.223 -0.360 0.000 2.580 49 L HA 0.502 4.842 4.340 0.000 0.000 0.266 49 L C -1.097 175.464 176.870 -0.515 0.000 0.955 49 L CA -1.412 53.185 54.840 -0.404 0.000 0.886 49 L CB 1.449 43.077 42.059 -0.719 0.000 1.263 49 L HN -0.197 nan 8.230 nan 0.000 0.406 50 K N 3.736 123.668 120.400 -0.781 0.000 2.267 50 K HA 0.912 5.232 4.320 0.000 0.000 0.246 50 K C -1.835 174.479 176.600 -0.478 0.000 0.954 50 K CA -0.540 55.345 56.287 -0.670 0.000 0.824 50 K CB 2.284 34.221 32.500 -0.939 0.000 1.167 50 K HN 0.511 nan 8.250 nan 0.000 0.431 51 V N 1.700 121.443 119.914 -0.284 0.000 3.000 51 V HA 0.145 4.265 4.120 0.000 0.000 0.300 51 V C -1.267 174.757 176.094 -0.115 0.000 1.251 51 V CA -0.973 61.220 62.300 -0.179 0.000 0.972 51 V CB 2.085 33.822 31.823 -0.144 0.000 1.065 51 V HN 0.775 nan 8.190 nan 0.000 0.431 52 D N 2.144 122.504 120.400 -0.068 0.000 2.781 52 D HA 0.284 4.924 4.640 0.000 0.000 0.254 52 D C 1.306 177.595 176.300 -0.018 0.000 1.213 52 D CA 0.102 54.083 54.000 -0.031 0.000 0.994 52 D CB 0.920 41.722 40.800 0.004 0.000 1.019 52 D HN 0.446 nan 8.370 nan 0.000 0.514 53 V N 0.765 120.654 119.914 -0.043 0.000 2.257 53 V HA -0.354 3.766 4.120 0.000 0.000 0.257 53 V C 2.009 178.086 176.094 -0.028 0.000 1.077 53 V CA 1.593 63.863 62.300 -0.050 0.000 1.063 53 V CB -0.624 31.164 31.823 -0.059 0.000 0.664 53 V HN 0.311 nan 8.190 nan 0.000 0.450 54 E N 0.475 120.666 120.200 -0.016 0.000 2.055 54 E HA -0.265 4.085 4.350 0.000 0.000 0.209 54 E C 2.392 179.006 176.600 0.024 0.000 1.036 54 E CA 2.331 58.729 56.400 -0.003 0.000 0.849 54 E CB -0.472 29.231 29.700 0.005 0.000 0.767 54 E HN 0.609 nan 8.360 nan 0.000 0.461 55 R N 0.235 120.767 120.500 0.054 0.000 2.057 55 R HA 0.072 4.412 4.340 0.000 0.000 0.229 55 R C 2.385 178.781 176.300 0.160 0.000 1.136 55 R CA 1.175 57.343 56.100 0.113 0.000 0.952 55 R CB -1.443 28.940 30.300 0.140 0.000 0.848 55 R HN 0.243 nan 8.270 nan 0.000 0.430 56 A N 2.141 125.036 122.820 0.125 0.000 2.009 56 A HA -0.243 4.077 4.320 0.000 0.000 0.222 56 A C 2.159 179.789 177.584 0.077 0.000 1.175 56 A CA 1.650 53.757 52.037 0.116 0.000 0.651 56 A CB -0.353 18.653 19.000 0.010 0.000 0.815 56 A HN 0.121 nan 8.150 nan 0.000 0.459 57 R N -1.919 118.593 120.500 0.020 0.000 2.062 57 R HA -0.126 4.214 4.340 0.000 0.000 0.231 57 R C 1.988 178.277 176.300 -0.017 0.000 1.136 57 R CA 1.552 57.631 56.100 -0.034 0.000 0.948 57 R CB -1.390 28.874 30.300 -0.060 0.000 0.845 57 R HN 0.671 nan 8.270 nan 0.000 0.430 58 Y N 0.549 120.753 120.300 -0.161 0.000 1.967 58 Y HA -0.354 4.196 4.550 0.000 0.000 0.260 58 Y C 2.209 177.888 175.900 -0.370 0.000 1.181 58 Y CA 1.915 59.815 58.100 -0.334 0.000 1.097 58 Y CB -0.997 37.133 38.460 -0.550 0.000 0.934 58 Y HN 0.070 nan 8.280 nan 0.000 0.492 59 W N -0.003 121.555 121.300 0.430 0.000 2.354 59 W HA -0.188 4.472 4.660 0.000 0.000 0.315 59 W C 2.581 179.168 176.519 0.113 0.000 1.206 59 W CA 1.447 58.958 57.345 0.276 0.000 1.290 59 W CB -1.058 28.483 29.460 0.134 0.000 1.152 59 W HN 0.062 nan 8.180 nan 0.000 0.489 60 L N 0.310 121.680 121.223 0.244 0.000 2.123 60 L HA -0.394 3.946 4.340 0.000 0.000 0.217 60 L C 2.648 179.557 176.870 0.064 0.000 1.081 60 L CA 1.649 56.556 54.840 0.112 0.000 0.772 60 L CB -1.373 40.691 42.059 0.009 0.000 0.890 60 L HN 0.105 nan 8.230 nan 0.000 0.437 61 S N 0.429 116.132 115.700 0.006 0.000 2.426 61 S HA -0.173 4.297 4.470 0.000 0.000 0.220 61 S C 1.588 176.177 174.600 -0.019 0.000 1.040 61 S CA 1.638 59.799 58.200 -0.064 0.000 1.094 61 S CB -0.515 62.556 63.200 -0.214 0.000 1.072 61 S HN 0.295 nan 8.310 nan 0.000 0.415 62 V N 0.380 120.287 119.914 -0.012 0.000 3.306 62 V HA 0.457 4.577 4.120 0.000 0.000 0.309 62 V C 0.852 177.016 176.094 0.117 0.000 1.173 62 V CA -0.099 62.230 62.300 0.048 0.000 1.324 62 V CB -2.062 29.811 31.823 0.083 0.000 1.036 62 V HN 0.992 nan 8.190 nan 0.000 0.420 63 G N -0.559 108.300 108.800 0.099 0.000 2.977 63 G HA2 0.401 4.361 3.960 0.000 0.000 0.686 63 G HA3 0.401 4.361 3.960 0.000 0.000 0.686 63 G C -0.167 174.822 174.900 0.148 0.000 1.088 63 G CA -0.447 44.715 45.100 0.105 0.000 0.845 63 G HN 2.521 nan 8.290 nan 0.000 0.565 64 A N 2.531 125.426 122.820 0.126 0.000 1.558 64 A HA 0.496 4.816 4.320 0.000 0.000 0.243 64 A C -0.084 177.559 177.584 0.100 0.000 1.426 64 A CA 0.055 52.168 52.037 0.127 0.000 1.328 64 A CB -0.158 18.964 19.000 0.203 0.000 0.887 64 A HN 1.446 nan 8.150 nan 0.000 0.636 65 Q N 2.182 122.027 119.800 0.076 0.000 2.313 65 Q HA 0.390 4.730 4.340 0.000 0.000 0.266 65 Q C -2.398 173.636 176.000 0.058 0.000 0.989 65 Q CA -1.137 54.708 55.803 0.071 0.000 0.890 65 Q CB 0.902 29.672 28.738 0.055 0.000 1.200 65 Q HN 0.574 nan 8.270 nan 0.000 0.396 66 P HA 0.179 nan 4.420 nan 0.000 0.284 66 P C -0.303 177.018 177.300 0.035 0.000 1.292 66 P CA -0.384 62.743 63.100 0.046 0.000 0.800 66 P CB 0.727 32.465 31.700 0.063 0.000 1.188 67 T N -0.094 114.473 114.554 0.021 0.000 2.652 67 T HA 0.004 4.354 4.350 0.000 0.000 0.345 67 T C 0.954 175.662 174.700 0.013 0.000 1.051 67 T CA 0.268 62.377 62.100 0.015 0.000 1.021 67 T CB -0.270 68.605 68.868 0.012 0.000 1.141 67 T HN 0.382 nan 8.240 nan 0.000 0.518 68 D N 0.595 120.996 120.400 0.002 0.000 2.146 68 D HA -0.009 4.631 4.640 0.000 0.000 0.209 68 D C 2.446 178.731 176.300 -0.024 0.000 0.973 68 D CA 1.553 55.547 54.000 -0.009 0.000 0.860 68 D CB -0.796 39.995 40.800 -0.014 0.000 1.015 68 D HN 0.708 nan 8.370 nan 0.000 0.465 69 T N -1.156 113.378 114.554 -0.035 0.000 3.155 69 T HA 0.126 4.476 4.350 0.000 0.000 0.264 69 T C 1.605 176.253 174.700 -0.087 0.000 1.160 69 T CA 1.001 63.059 62.100 -0.070 0.000 1.075 69 T CB -0.122 68.701 68.868 -0.075 0.000 0.921 69 T HN 0.053 nan 8.240 nan 0.000 0.533 70 A N 3.463 126.260 122.820 -0.039 0.000 1.826 70 A HA 0.012 4.332 4.320 0.000 0.000 0.214 70 A C 2.486 180.064 177.584 -0.009 0.000 1.212 70 A CA 1.266 53.288 52.037 -0.025 0.000 0.605 70 A CB -0.692 18.313 19.000 0.008 0.000 0.861 70 A HN 0.708 nan 8.150 nan 0.000 0.447 71 R N -0.480 120.050 120.500 0.050 0.000 2.303 71 R HA -0.065 4.275 4.340 0.000 0.000 0.225 71 R C 1.835 178.185 176.300 0.084 0.000 1.114 71 R CA 1.306 57.496 56.100 0.150 0.000 1.007 71 R CB -0.471 29.961 30.300 0.219 0.000 0.861 71 R HN 0.404 nan 8.270 nan 0.000 0.471 72 R N 1.104 121.595 120.500 -0.016 0.000 2.339 72 R HA 0.052 4.392 4.340 0.000 0.000 0.199 72 R C 1.048 177.298 176.300 -0.084 0.000 1.018 72 R CA 0.633 56.699 56.100 -0.058 0.000 1.036 72 R CB 0.114 30.358 30.300 -0.093 0.000 0.899 72 R HN 0.389 nan 8.270 nan 0.000 0.473 73 L N -0.741 120.432 121.223 -0.084 0.000 2.878 73 L HA 0.139 4.479 4.340 0.000 0.000 0.253 73 L C 1.559 178.401 176.870 -0.047 0.000 1.135 73 L CA -0.002 54.765 54.840 -0.122 0.000 0.943 73 L CB 0.401 42.327 42.059 -0.223 0.000 1.307 73 L HN 0.096 nan 8.230 nan 0.000 0.545 74 L N -0.586 120.656 121.223 0.032 0.000 2.298 74 L HA 0.063 4.403 4.340 0.000 0.000 0.209 74 L C 2.559 179.525 176.870 0.159 0.000 1.084 74 L CA 0.434 55.305 54.840 0.052 0.000 0.816 74 L CB -0.218 41.870 42.059 0.048 0.000 0.967 74 L HN 0.216 nan 8.230 nan 0.000 0.460 75 R N 0.974 121.648 120.500 0.289 0.000 2.070 75 R HA -0.241 4.099 4.340 0.000 0.000 0.233 75 R C 2.277 178.661 176.300 0.139 0.000 1.137 75 R CA 2.007 58.292 56.100 0.308 0.000 0.945 75 R CB -0.276 30.081 30.300 0.094 0.000 0.845 75 R HN 0.326 nan 8.270 nan 0.000 0.430 76 Q N -0.144 119.695 119.800 0.066 0.000 2.234 76 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 76 Q C 0.969 176.973 176.000 0.006 0.000 0.980 76 Q CA 1.584 57.407 55.803 0.033 0.000 0.869 76 Q CB -0.039 28.714 28.738 0.025 0.000 0.912 76 Q HN 0.483 nan 8.270 nan 0.000 0.436 77 A N 0.162 122.978 122.820 -0.007 0.000 2.462 77 A HA 0.396 4.716 4.320 0.000 0.000 0.261 77 A C 0.845 178.415 177.584 -0.023 0.000 1.323 77 A CA 0.310 52.320 52.037 -0.045 0.000 0.913 77 A CB -0.534 18.418 19.000 -0.081 0.000 1.028 77 A HN 0.478 nan 8.150 nan 0.000 0.511 78 G N -0.626 108.187 108.800 0.023 0.000 2.247 78 G HA2 -0.148 3.812 3.960 0.000 0.000 0.260 78 G HA3 -0.148 3.812 3.960 0.000 0.000 0.260 78 G C 0.436 175.328 174.900 -0.013 0.000 0.852 78 G CA 0.443 45.564 45.100 0.036 0.000 1.281 78 G HN 0.783 nan 8.290 nan 0.000 0.378 79 V N 0.719 120.603 119.914 -0.050 0.000 3.455 79 V HA 0.197 4.317 4.120 0.000 0.000 0.250 79 V C 1.984 177.887 176.094 -0.320 0.000 1.230 79 V CA 1.175 63.331 62.300 -0.240 0.000 1.105 79 V CB -0.253 31.329 31.823 -0.401 0.000 0.850 79 V HN 0.499 nan 8.190 nan 0.000 0.461 80 F N 0.363 120.306 119.950 -0.011 0.000 2.743 80 F HA 0.275 4.802 4.527 0.000 0.000 0.297 80 F C 1.483 177.277 175.800 -0.010 0.000 1.131 80 F CA -0.110 57.884 58.000 -0.009 0.000 1.426 80 F CB -0.101 38.893 39.000 -0.009 0.000 1.116 80 F HN -0.079 nan 8.300 nan 0.000 0.583 81 R N 3.050 123.632 120.500 0.136 0.000 2.630 81 R HA -0.056 4.284 4.340 0.000 0.000 0.286 81 R C 1.845 178.170 176.300 0.041 0.000 1.391 81 R CA -0.100 56.046 56.100 0.077 0.000 1.027 81 R CB -0.034 30.296 30.300 0.050 0.000 1.099 81 R HN 0.350 nan 8.270 nan 0.000 0.525 82 Q N 2.646 122.475 119.800 0.048 0.000 2.368 82 Q HA -0.226 4.114 4.340 0.000 0.000 0.210 82 Q C -0.245 175.761 176.000 0.010 0.000 0.982 82 Q CA 1.193 57.010 55.803 0.023 0.000 0.884 82 Q CB 0.038 28.794 28.738 0.030 0.000 0.933 82 Q HN 0.701 nan 8.270 nan 0.000 0.460 83 E N 0.018 120.226 120.200 0.013 0.000 2.759 83 E HA -0.202 4.148 4.350 0.000 0.000 0.326 83 E C -0.144 176.460 176.600 0.007 0.000 1.368 83 E CA 1.389 57.793 56.400 0.007 0.000 1.249 83 E CB -1.798 27.902 29.700 -0.001 0.000 1.809 83 E HN 0.583 nan 8.360 nan 0.000 0.564 84 A N 0.000 122.822 122.820 0.003 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486