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 1wpl_1_O DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 P HA 0.008 nan 4.420 nan 0.000 0.219 2 P C -0.123 177.221 177.300 0.073 0.000 1.154 2 P CA 1.193 64.256 63.100 -0.062 0.000 0.826 2 P CB 0.295 31.931 31.700 -0.107 0.000 0.795 3 Y N -0.041 120.436 120.300 0.295 0.000 2.299 3 Y HA 0.393 4.943 4.550 -0.000 0.000 0.326 3 Y C 0.563 176.584 175.900 0.202 0.000 1.164 3 Y CA -0.718 57.548 58.100 0.277 0.000 1.234 3 Y CB 0.828 39.396 38.460 0.179 0.000 1.219 3 Y HN -0.161 nan 8.280 nan 0.000 0.497 4 L N 4.015 125.447 121.223 0.349 0.000 2.401 4 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 4 L C -1.630 175.316 176.870 0.127 0.000 0.991 4 L CA -0.624 54.285 54.840 0.115 0.000 0.818 4 L CB 1.887 43.834 42.059 -0.187 0.000 1.321 4 L HN 0.522 nan 8.230 nan 0.000 0.413 5 L N 5.841 127.113 121.223 0.082 0.000 2.376 5 L HA 0.661 5.000 4.340 -0.000 0.000 0.275 5 L C -0.709 176.218 176.870 0.095 0.000 0.987 5 L CA -0.548 54.352 54.840 0.101 0.000 0.828 5 L CB 1.759 43.865 42.059 0.077 0.000 1.249 5 L HN 0.594 nan 8.230 nan 0.000 0.409 6 I N 0.712 121.374 120.570 0.153 0.000 2.892 6 I HA 0.938 5.108 4.170 -0.000 0.000 0.306 6 I C -0.302 175.994 176.117 0.299 0.000 1.078 6 I CA -0.363 61.038 61.300 0.169 0.000 1.032 6 I CB 2.442 40.495 38.000 0.089 0.000 1.229 6 I HN 0.597 nan 8.210 nan 0.000 0.435 7 S N 2.049 117.910 115.700 0.268 0.000 2.625 7 S HA 0.797 5.267 4.470 -0.000 0.000 0.271 7 S C -0.774 173.991 174.600 0.276 0.000 1.161 7 S CA -0.596 57.783 58.200 0.298 0.000 0.820 7 S CB 1.923 65.215 63.200 0.153 0.000 1.137 7 S HN 1.021 nan 8.310 nan 0.000 0.470 8 T N 0.355 115.068 114.554 0.264 0.000 2.932 8 T HA 0.494 4.844 4.350 -0.000 0.000 0.318 8 T C -1.823 172.954 174.700 0.127 0.000 1.265 8 T CA -0.419 61.803 62.100 0.204 0.000 1.036 8 T CB 1.827 70.854 68.868 0.266 0.000 1.209 8 T HN 0.739 nan 8.240 nan 0.000 0.484 9 Q N 2.889 122.742 119.800 0.089 0.000 2.214 9 Q HA 0.636 4.976 4.340 -0.000 0.000 0.251 9 Q C 1.079 177.107 176.000 0.046 0.000 0.936 9 Q CA -0.629 55.206 55.803 0.054 0.000 0.894 9 Q CB 1.925 30.686 28.738 0.039 0.000 1.252 9 Q HN 0.787 nan 8.270 nan 0.000 0.448 10 I N -1.058 119.529 120.570 0.028 0.000 4.740 10 I HA -0.463 3.707 4.170 -0.000 0.000 0.046 10 I C 0.381 176.517 176.117 0.031 0.000 0.628 10 I CA 1.630 62.944 61.300 0.023 0.000 0.634 10 I CB -0.610 37.402 38.000 0.020 0.000 0.604 10 I HN 0.583 nan 8.210 nan 0.000 0.157 11 R N 1.410 121.935 120.500 0.043 0.000 2.562 11 R HA 0.451 4.791 4.340 -0.000 0.000 0.298 11 R C 0.614 176.960 176.300 0.077 0.000 0.961 11 R CA -0.289 55.841 56.100 0.051 0.000 0.881 11 R CB 1.624 31.948 30.300 0.040 0.000 1.159 11 R HN 0.546 nan 8.270 nan 0.000 0.450 12 M N 1.051 120.709 119.600 0.096 0.000 2.388 12 M HA 0.043 4.523 4.480 -0.000 0.000 0.265 12 M C 0.793 177.154 176.300 0.102 0.000 1.088 12 M CA 1.215 56.600 55.300 0.141 0.000 1.134 12 M CB 0.060 32.781 32.600 0.202 0.000 1.384 12 M HN 0.265 nan 8.290 nan 0.000 0.447 13 E N 1.749 121.992 120.200 0.072 0.000 2.461 13 E HA 0.137 4.487 4.350 -0.000 0.000 0.196 13 E C 0.173 176.798 176.600 0.042 0.000 1.129 13 E CA 0.132 56.563 56.400 0.051 0.000 0.902 13 E CB -0.258 29.467 29.700 0.041 0.000 0.963 13 E HN 0.416 nan 8.360 nan 0.000 0.503 14 V N -0.921 119.023 119.914 0.050 0.000 3.204 14 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 14 V C -0.113 176.013 176.094 0.054 0.000 1.328 14 V CA -0.320 62.007 62.300 0.043 0.000 1.035 14 V CB 1.976 33.822 31.823 0.038 0.000 1.095 14 V HN 0.212 nan 8.190 nan 0.000 0.442 15 G N 2.799 111.631 108.800 0.053 0.000 2.510 15 G HA2 0.673 4.632 3.960 -0.000 0.000 0.280 15 G HA3 0.673 4.632 3.960 -0.000 0.000 0.280 15 G C -2.484 172.459 174.900 0.071 0.000 1.386 15 G CA -0.956 44.186 45.100 0.070 0.000 1.047 15 G HN 0.710 nan 8.290 nan 0.000 0.527 16 P HA 0.304 nan 4.420 nan 0.000 0.276 16 P C -0.825 176.555 177.300 0.133 0.000 1.252 16 P CA -0.027 63.155 63.100 0.138 0.000 0.802 16 P CB 1.216 33.015 31.700 0.166 0.000 1.035 17 T N 1.812 116.457 114.554 0.151 0.000 2.812 17 T HA 0.407 4.757 4.350 -0.000 0.000 0.282 17 T C 0.039 174.839 174.700 0.168 0.000 0.990 17 T CA -0.340 61.840 62.100 0.132 0.000 0.960 17 T CB 0.523 69.429 68.868 0.063 0.000 0.948 17 T HN 0.199 nan 8.240 nan 0.000 0.438 18 M N 3.514 123.217 119.600 0.173 0.000 2.162 18 M HA 0.254 4.734 4.480 -0.000 0.000 0.356 18 M C 0.956 177.348 176.300 0.153 0.000 1.303 18 M CA -0.457 54.959 55.300 0.192 0.000 1.116 18 M CB 0.803 33.506 32.600 0.171 0.000 1.632 18 M HN 0.509 nan 8.290 nan 0.000 0.469 19 V N 0.384 120.392 119.914 0.157 0.000 3.252 19 V HA 0.830 4.950 4.120 -0.000 0.000 0.320 19 V C 0.334 176.480 176.094 0.086 0.000 1.459 19 V CA 0.280 62.629 62.300 0.083 0.000 1.095 19 V CB -0.302 31.530 31.823 0.015 0.000 0.997 19 V HN 0.880 nan 8.190 nan 0.000 0.469 20 G N 0.439 109.352 108.800 0.188 0.000 2.377 20 G HA2 0.421 4.381 3.960 -0.000 0.000 0.297 20 G HA3 0.421 4.381 3.960 -0.000 0.000 0.297 20 G C -1.737 173.366 174.900 0.338 0.000 1.547 20 G CA -0.009 45.224 45.100 0.220 0.000 0.833 20 G HN 0.367 nan 8.290 nan 0.000 0.583 21 D N -0.673 119.884 120.400 0.262 0.000 2.564 21 D HA 0.297 4.937 4.640 -0.000 0.000 0.273 21 D C 0.715 177.161 176.300 0.244 0.000 1.192 21 D CA -0.444 53.672 54.000 0.193 0.000 1.080 21 D CB 1.673 42.515 40.800 0.071 0.000 1.160 21 D HN 0.451 nan 8.370 nan 0.000 0.607 22 E N -0.727 119.509 120.200 0.059 0.000 2.085 22 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 22 E C 1.090 177.659 176.600 -0.052 0.000 0.994 22 E CA 1.143 57.503 56.400 -0.067 0.000 0.801 22 E CB -0.181 29.346 29.700 -0.288 0.000 0.743 22 E HN 0.428 nan 8.360 nan 0.000 0.453 23 H N 0.231 119.397 119.070 0.160 0.000 2.610 23 H HA 0.260 4.816 4.556 0.000 0.000 0.302 23 H C 0.132 175.522 175.328 0.103 0.000 1.063 23 H CA -0.068 56.050 56.048 0.117 0.000 1.159 23 H CB -0.025 29.786 29.762 0.081 0.000 1.427 23 H HN -0.087 nan 8.280 nan 0.000 0.553 24 S N 1.003 116.823 115.700 0.200 0.000 2.603 24 S HA -0.038 4.432 4.470 -0.000 0.000 0.268 24 S C 0.541 175.128 174.600 -0.021 0.000 1.317 24 S CA -0.649 57.588 58.200 0.061 0.000 1.012 24 S CB 1.293 64.466 63.200 -0.044 0.000 0.926 24 S HN 0.370 nan 8.310 nan 0.000 0.539 25 D N 1.968 122.340 120.400 -0.046 0.000 2.426 25 D HA 0.049 4.689 4.640 -0.000 0.000 0.261 25 D C -1.653 174.567 176.300 -0.133 0.000 1.245 25 D CA -1.481 52.491 54.000 -0.047 0.000 0.917 25 D CB 0.854 41.645 40.800 -0.016 0.000 1.123 25 D HN 0.086 nan 8.370 nan 0.000 0.508 26 P HA -0.149 nan 4.420 nan 0.000 0.215 26 P C 1.159 178.398 177.300 -0.101 0.000 1.153 26 P CA 0.982 64.020 63.100 -0.102 0.000 0.853 26 P CB 0.277 31.971 31.700 -0.010 0.000 0.788 27 E N -0.635 119.529 120.200 -0.061 0.000 2.047 27 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 27 E C 1.876 178.438 176.600 -0.063 0.000 0.987 27 E CA 0.780 57.153 56.400 -0.046 0.000 0.799 27 E CB -0.576 29.111 29.700 -0.022 0.000 0.752 27 E HN -0.009 nan 8.360 nan 0.000 0.449 28 L N 0.669 121.851 121.223 -0.070 0.000 2.046 28 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 28 L C 2.188 178.974 176.870 -0.140 0.000 1.077 28 L CA 1.688 56.484 54.840 -0.074 0.000 0.747 28 L CB -0.400 41.624 42.059 -0.057 0.000 0.896 28 L HN 0.243 nan 8.230 nan 0.000 0.432 29 M N -0.881 118.578 119.600 -0.235 0.000 2.117 29 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 29 M C 2.298 178.499 176.300 -0.166 0.000 1.065 29 M CA 1.739 56.853 55.300 -0.311 0.000 1.114 29 M CB -1.368 30.803 32.600 -0.714 0.000 1.361 29 M HN 0.526 nan 8.290 nan 0.000 0.408 30 Q N 0.299 120.027 119.800 -0.120 0.000 2.119 30 Q HA -0.193 4.146 4.340 -0.000 0.000 0.201 30 Q C 1.943 177.909 176.000 -0.056 0.000 0.972 30 Q CA 1.369 57.134 55.803 -0.064 0.000 0.847 30 Q CB 0.045 28.758 28.738 -0.042 0.000 0.903 30 Q HN 0.590 nan 8.270 nan 0.000 0.433 31 Q N 0.006 119.771 119.800 -0.057 0.000 2.170 31 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 31 Q C 2.007 177.976 176.000 -0.050 0.000 0.976 31 Q CA 1.171 56.948 55.803 -0.043 0.000 0.858 31 Q CB 0.012 28.731 28.738 -0.031 0.000 0.907 31 Q HN 0.416 nan 8.270 nan 0.000 0.433 32 L N -1.013 120.168 121.223 -0.070 0.000 2.478 32 L HA 0.084 4.423 4.340 -0.000 0.000 0.223 32 L C 1.156 177.985 176.870 -0.068 0.000 1.140 32 L CA 0.468 55.264 54.840 -0.073 0.000 0.842 32 L CB -0.110 41.893 42.059 -0.094 0.000 0.953 32 L HN 0.424 nan 8.230 nan 0.000 0.452 33 G N 0.315 109.076 108.800 -0.066 0.000 2.149 33 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.235 33 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.235 33 G C 0.263 175.107 174.900 -0.093 0.000 1.018 33 G CA 0.022 45.083 45.100 -0.065 0.000 0.728 33 G HN 0.490 nan 8.290 nan 0.000 0.508 34 A N -0.244 122.524 122.820 -0.086 0.000 2.340 34 A HA 0.834 5.154 4.320 -0.000 0.000 0.268 34 A C 0.705 178.258 177.584 -0.053 0.000 1.100 34 A CA 0.710 52.687 52.037 -0.100 0.000 0.803 34 A CB 0.819 19.812 19.000 -0.011 0.000 1.043 34 A HN 1.031 nan 8.150 nan 0.000 0.488 35 S N 0.474 116.038 115.700 -0.227 0.000 2.638 35 S HA 0.522 4.992 4.470 -0.000 0.000 0.298 35 S C -0.189 174.413 174.600 0.005 0.000 1.111 35 S CA -0.745 57.379 58.200 -0.126 0.000 1.027 35 S CB 1.404 64.454 63.200 -0.249 0.000 1.064 35 S HN 0.691 nan 8.310 nan 0.000 0.525 36 K N 1.358 121.761 120.400 0.004 0.000 2.182 36 K HA 0.549 4.869 4.320 -0.000 0.000 0.262 36 K C -0.448 176.214 176.600 0.103 0.000 0.957 36 K CA -0.652 55.542 56.287 -0.155 0.000 0.842 36 K CB 0.752 33.014 32.500 -0.397 0.000 1.099 36 K HN 0.819 nan 8.250 nan 0.000 0.438 37 R N 1.800 122.406 120.500 0.177 0.000 2.752 37 R HA 0.410 4.750 4.340 -0.000 0.000 0.271 37 R C -1.555 174.773 176.300 0.047 0.000 1.026 37 R CA -1.165 55.038 56.100 0.171 0.000 0.901 37 R CB 1.296 31.671 30.300 0.126 0.000 1.243 37 R HN 0.529 nan 8.270 nan 0.000 0.463 38 R N 2.196 122.602 120.500 -0.156 0.000 2.472 38 R HA 0.295 4.635 4.340 -0.000 0.000 0.294 38 R C -1.213 174.887 176.300 -0.333 0.000 1.243 38 R CA -0.559 55.266 56.100 -0.459 0.000 1.023 38 R CB 1.716 31.465 30.300 -0.919 0.000 1.157 38 R HN 0.480 nan 8.270 nan 0.000 0.530 39 V N 5.093 124.819 119.914 -0.312 0.000 2.655 39 V HA 0.016 4.136 4.120 -0.000 0.000 0.300 39 V C 1.194 177.127 176.094 -0.269 0.000 1.044 39 V CA -0.226 61.922 62.300 -0.254 0.000 1.095 39 V CB 1.005 32.694 31.823 -0.223 0.000 0.952 39 V HN 0.718 nan 8.190 nan 0.000 0.485 40 L N 4.789 125.896 121.223 -0.194 0.000 2.628 40 L HA 0.275 4.615 4.340 -0.000 0.000 0.274 40 L C 1.304 178.070 176.870 -0.173 0.000 1.209 40 L CA 1.440 56.179 54.840 -0.168 0.000 0.930 40 L CB -0.092 41.896 42.059 -0.117 0.000 1.183 40 L HN 1.074 nan 8.230 nan 0.000 0.492 41 G N 2.916 111.607 108.800 -0.181 0.000 2.259 41 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 41 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 41 G C 0.156 174.922 174.900 -0.223 0.000 1.001 41 G CA -0.274 44.730 45.100 -0.161 0.000 0.627 41 G HN 0.581 nan 8.290 nan 0.000 0.501 42 N N 0.872 119.347 118.700 -0.375 0.000 2.456 42 N HA 0.421 5.161 4.740 -0.000 0.000 0.288 42 N C -0.275 174.868 175.510 -0.612 0.000 1.059 42 N CA -0.321 52.334 53.050 -0.659 0.000 0.946 42 N CB 0.852 38.594 38.487 -1.241 0.000 1.150 42 N HN 0.409 nan 8.380 nan 0.000 0.479 43 N N 1.304 119.746 118.700 -0.430 0.000 2.920 43 N HA 0.240 4.980 4.740 -0.000 0.000 0.310 43 N C -1.259 174.226 175.510 -0.042 0.000 1.384 43 N CA -0.351 52.584 53.050 -0.192 0.000 1.083 43 N CB -0.141 38.330 38.487 -0.027 0.000 1.389 43 N HN 0.435 nan 8.380 nan 0.000 0.521 44 F N -2.984 116.874 119.950 -0.153 0.000 2.769 44 F HA 0.406 4.933 4.527 0.000 0.000 0.313 44 F C -1.726 173.942 175.800 -0.220 0.000 1.146 44 F CA -1.683 56.250 58.000 -0.112 0.000 0.934 44 F CB 0.504 39.483 39.000 -0.035 0.000 1.283 44 F HN -0.198 nan 8.300 nan 0.000 0.443 45 Y N 1.090 121.518 120.300 0.213 0.000 2.354 45 Y HA 0.594 5.144 4.550 0.000 0.000 0.322 45 Y C 0.192 176.191 175.900 0.165 0.000 1.253 45 Y CA -0.185 57.956 58.100 0.069 0.000 1.272 45 Y CB 1.525 39.942 38.460 -0.071 0.000 1.255 45 Y HN 0.721 nan 8.280 nan 0.000 0.500 46 E N 0.187 120.515 120.200 0.213 0.000 2.408 46 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 46 E C -2.188 174.465 176.600 0.088 0.000 0.935 46 E CA -1.035 55.482 56.400 0.196 0.000 0.775 46 E CB 1.825 31.687 29.700 0.269 0.000 1.277 46 E HN 0.527 nan 8.360 nan 0.000 0.455 47 Y N 0.799 121.226 120.300 0.212 0.000 2.360 47 Y HA 0.455 5.005 4.550 -0.000 0.000 0.337 47 Y C -0.608 175.424 175.900 0.220 0.000 1.039 47 Y CA -0.495 57.706 58.100 0.168 0.000 1.109 47 Y CB 1.568 40.071 38.460 0.070 0.000 1.201 47 Y HN 0.582 nan 8.280 nan 0.000 0.458 48 Y N 0.817 121.232 120.300 0.192 0.000 2.655 48 Y HA 0.850 5.400 4.550 -0.000 0.000 0.336 48 Y C -1.719 174.235 175.900 0.089 0.000 1.154 48 Y CA -1.730 56.441 58.100 0.118 0.000 1.055 48 Y CB 1.042 39.554 38.460 0.086 0.000 1.295 48 Y HN 0.377 nan 8.280 nan 0.000 0.465 49 V N -0.990 118.949 119.914 0.041 0.000 3.049 49 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 49 V C -0.699 175.462 176.094 0.111 0.000 1.148 49 V CA -1.003 61.261 62.300 -0.061 0.000 0.990 49 V CB 2.077 33.873 31.823 -0.045 0.000 1.039 49 V HN 0.935 nan 8.190 nan 0.000 0.430 50 N N 0.775 119.520 118.700 0.074 0.000 2.461 50 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 50 N C 0.052 175.599 175.510 0.061 0.000 1.134 50 N CA 0.313 53.428 53.050 0.109 0.000 0.878 50 N CB -0.020 38.522 38.487 0.091 0.000 0.972 50 N HN 0.776 nan 8.380 nan 0.000 0.456 51 D N 1.591 122.010 120.400 0.032 0.000 2.339 51 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 51 D C -2.178 174.128 176.300 0.010 0.000 1.115 51 D CA -1.141 52.865 54.000 0.009 0.000 0.917 51 D CB 0.834 41.623 40.800 -0.019 0.000 1.192 51 D HN 0.011 nan 8.370 nan 0.000 0.428 52 P HA 0.078 nan 4.420 nan 0.000 0.272 52 P C -1.696 175.572 177.300 -0.053 0.000 1.240 52 P CA -0.982 62.119 63.100 0.001 0.000 0.791 52 P CB 0.257 31.959 31.700 0.003 0.000 0.978 53 P HA -0.172 nan 4.420 nan 0.000 0.218 53 P C 1.480 178.573 177.300 -0.345 0.000 1.148 53 P CA 1.523 64.456 63.100 -0.279 0.000 0.822 53 P CB 0.160 31.598 31.700 -0.436 0.000 0.784 54 R N -0.142 120.233 120.500 -0.209 0.000 2.083 54 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 54 R C 2.310 178.524 176.300 -0.143 0.000 1.137 54 R CA 1.429 57.428 56.100 -0.169 0.000 0.951 54 R CB -0.568 29.687 30.300 -0.074 0.000 0.851 54 R HN 0.070 nan 8.270 nan 0.000 0.434 55 I N 0.754 121.261 120.570 -0.104 0.000 2.208 55 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 55 I C 2.374 178.429 176.117 -0.103 0.000 1.097 55 I CA 1.145 62.396 61.300 -0.081 0.000 1.363 55 I CB -0.902 37.065 38.000 -0.055 0.000 1.051 55 I HN 0.062 nan 8.210 nan 0.000 0.413 56 V N 0.700 120.532 119.914 -0.136 0.000 2.515 56 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 56 V C 2.514 178.499 176.094 -0.182 0.000 1.058 56 V CA 1.091 63.302 62.300 -0.149 0.000 1.064 56 V CB -0.432 31.294 31.823 -0.161 0.000 0.675 56 V HN 0.324 nan 8.190 nan 0.000 0.461 57 L N -0.417 120.665 121.223 -0.236 0.000 2.072 57 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 57 L C 2.365 179.163 176.870 -0.120 0.000 1.079 57 L CA 1.359 56.063 54.840 -0.228 0.000 0.752 57 L CB -0.620 41.252 42.059 -0.312 0.000 0.906 57 L HN 0.307 nan 8.230 nan 0.000 0.436 58 D N 0.309 120.649 120.400 -0.099 0.000 2.117 58 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 58 D C 2.172 178.448 176.300 -0.040 0.000 0.987 58 D CA 1.115 55.082 54.000 -0.056 0.000 0.829 58 D CB -0.021 40.750 40.800 -0.048 0.000 0.961 58 D HN 0.243 nan 8.370 nan 0.000 0.460 59 K N 0.240 120.608 120.400 -0.054 0.000 2.097 59 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 59 K C 2.259 178.851 176.600 -0.015 0.000 1.049 59 K CA 0.564 56.828 56.287 -0.038 0.000 0.933 59 K CB -0.131 32.336 32.500 -0.054 0.000 0.717 59 K HN 0.185 nan 8.250 nan 0.000 0.442 60 L N 0.671 121.875 121.223 -0.032 0.000 2.217 60 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 60 L C 2.469 179.434 176.870 0.157 0.000 1.107 60 L CA 0.818 55.676 54.840 0.030 0.000 0.783 60 L CB -0.302 41.688 42.059 -0.114 0.000 0.919 60 L HN 0.228 nan 8.230 nan 0.000 0.442 61 E N 0.162 120.402 120.200 0.067 0.000 2.051 61 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 61 E C 2.268 178.895 176.600 0.046 0.000 0.991 61 E CA 1.912 58.346 56.400 0.058 0.000 0.799 61 E CB -0.225 29.485 29.700 0.017 0.000 0.748 61 E HN 0.435 nan 8.360 nan 0.000 0.449 62 C N 0.538 119.857 119.300 0.033 0.000 2.411 62 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 62 C C 2.160 177.167 174.990 0.028 0.000 1.288 62 C CA 0.816 59.845 59.018 0.018 0.000 1.764 62 C CB -1.060 26.685 27.740 0.008 0.000 1.974 62 C HN 0.315 nan 8.230 nan 0.000 0.498 63 R N 0.452 121.004 120.500 0.086 0.000 2.391 63 R HA 0.283 4.623 4.340 -0.000 0.000 0.249 63 R C 1.321 177.624 176.300 0.005 0.000 0.957 63 R CA 0.543 56.704 56.100 0.102 0.000 1.093 63 R CB -0.635 29.800 30.300 0.226 0.000 1.156 63 R HN 0.514 nan 8.270 nan 0.000 0.526 64 G N -0.176 108.603 108.800 -0.035 0.000 2.182 64 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 64 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 64 G C -0.260 174.436 174.900 -0.340 0.000 1.042 64 G CA -0.287 44.699 45.100 -0.191 0.000 0.775 64 G HN 0.246 nan 8.290 nan 0.000 0.501 65 F N -0.558 119.349 119.950 -0.071 0.000 2.470 65 F HA 0.797 5.324 4.527 0.000 0.000 0.329 65 F C 0.734 176.514 175.800 -0.034 0.000 1.072 65 F CA -0.934 57.026 58.000 -0.066 0.000 0.989 65 F CB 1.740 40.712 39.000 -0.047 0.000 1.193 65 F HN 0.123 nan 8.300 nan 0.000 0.481 66 R N 1.299 121.915 120.500 0.194 0.000 2.628 66 R HA 0.631 4.971 4.340 -0.000 0.000 0.288 66 R C -1.840 174.570 176.300 0.185 0.000 0.980 66 R CA -0.730 55.455 56.100 0.141 0.000 0.891 66 R CB 1.916 32.270 30.300 0.091 0.000 1.188 66 R HN 0.532 nan 8.270 nan 0.000 0.450 67 V N 5.988 125.998 119.914 0.159 0.000 2.479 67 V HA 0.005 4.125 4.120 -0.000 0.000 0.281 67 V C 0.821 177.030 176.094 0.191 0.000 1.031 67 V CA 0.222 62.642 62.300 0.200 0.000 1.038 67 V CB 1.137 33.089 31.823 0.215 0.000 0.981 67 V HN 0.764 nan 8.190 nan 0.000 0.478 68 L N 4.331 125.681 121.223 0.212 0.000 2.316 68 L HA 0.324 4.664 4.340 -0.000 0.000 0.207 68 L C 0.960 177.912 176.870 0.137 0.000 1.070 68 L CA 1.273 56.218 54.840 0.176 0.000 0.820 68 L CB 0.366 42.553 42.059 0.214 0.000 0.992 68 L HN 0.711 nan 8.230 nan 0.000 0.466 69 S N -0.877 114.910 115.700 0.145 0.000 2.547 69 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 69 S C -1.324 173.310 174.600 0.058 0.000 1.150 69 S CA -0.611 57.639 58.200 0.083 0.000 0.850 69 S CB 1.132 64.358 63.200 0.044 0.000 1.118 69 S HN 0.036 nan 8.310 nan 0.000 0.461 70 M N 3.395 122.970 119.600 -0.043 0.000 2.393 70 M HA 0.631 5.111 4.480 -0.000 0.000 0.299 70 M C -1.246 174.902 176.300 -0.253 0.000 1.103 70 M CA -0.069 55.073 55.300 -0.263 0.000 0.910 70 M CB 2.015 34.402 32.600 -0.355 0.000 1.659 70 M HN 0.701 nan 8.290 nan 0.000 0.445 71 T N 2.198 116.561 114.554 -0.319 0.000 2.816 71 T HA 0.816 5.166 4.350 -0.000 0.000 0.299 71 T C -0.987 173.567 174.700 -0.244 0.000 1.230 71 T CA -0.411 61.557 62.100 -0.220 0.000 1.007 71 T CB 1.911 70.698 68.868 -0.134 0.000 1.289 71 T HN 0.889 nan 8.240 nan 0.000 0.508 72 G N 0.515 109.216 108.800 -0.166 0.000 2.415 72 G HA2 0.624 4.584 3.960 -0.000 0.000 0.327 72 G HA3 0.624 4.584 3.960 -0.000 0.000 0.327 72 G C -1.298 173.545 174.900 -0.094 0.000 1.182 72 G CA -0.475 44.541 45.100 -0.140 0.000 0.924 72 G HN 0.837 nan 8.290 nan 0.000 0.470 73 V N 3.470 123.337 119.914 -0.079 0.000 2.462 73 V HA 0.719 4.839 4.120 -0.000 0.000 0.288 73 V C 0.741 176.812 176.094 -0.039 0.000 1.020 73 V CA 1.203 63.471 62.300 -0.053 0.000 0.857 73 V CB 0.534 32.329 31.823 -0.048 0.000 1.013 73 V HN 2.291 nan 8.190 nan 0.000 0.431 74 G N 6.280 115.061 108.800 -0.032 0.000 2.536 74 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 74 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 74 G C 0.272 175.157 174.900 -0.024 0.000 1.152 74 G CA 0.575 45.661 45.100 -0.022 0.000 0.970 74 G HN 0.884 nan 8.290 nan 0.000 0.549 75 Q N 1.178 120.968 119.800 -0.016 0.000 2.198 75 Q HA 0.281 4.621 4.340 -0.000 0.000 0.209 75 Q C 0.463 176.455 176.000 -0.013 0.000 0.848 75 Q CA 0.595 56.390 55.803 -0.014 0.000 0.974 75 Q CB 0.685 29.420 28.738 -0.005 0.000 1.115 75 Q HN 0.514 nan 8.270 nan 0.000 0.494 76 T N 1.160 115.702 114.554 -0.021 0.000 2.829 76 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 76 T C -0.581 174.077 174.700 -0.070 0.000 0.990 76 T CA -0.453 61.635 62.100 -0.019 0.000 1.028 76 T CB 1.275 70.141 68.868 -0.003 0.000 0.951 76 T HN -0.022 nan 8.240 nan 0.000 0.460 77 L N 4.618 125.787 121.223 -0.090 0.000 2.295 77 L HA 0.657 4.997 4.340 -0.000 0.000 0.285 77 L C -0.798 175.889 176.870 -0.304 0.000 1.035 77 L CA -0.309 54.365 54.840 -0.276 0.000 0.806 77 L CB 1.260 43.124 42.059 -0.325 0.000 1.214 77 L HN 0.435 nan 8.230 nan 0.000 0.426 78 V N 3.743 123.404 119.914 -0.422 0.000 2.735 78 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 78 V C -0.973 174.924 176.094 -0.327 0.000 1.061 78 V CA -0.830 61.343 62.300 -0.212 0.000 0.913 78 V CB 2.189 33.959 31.823 -0.088 0.000 1.005 78 V HN 0.648 nan 8.190 nan 0.000 0.428 79 W N 2.155 123.467 121.300 0.020 0.000 2.656 79 W HA 0.480 5.140 4.660 -0.000 0.000 0.327 79 W C -0.615 175.929 176.519 0.042 0.000 1.041 79 W CA -0.724 56.639 57.345 0.030 0.000 1.229 79 W CB 1.982 31.458 29.460 0.026 0.000 1.397 79 W HN 0.599 nan 8.180 nan 0.000 0.479 80 C N 6.174 125.633 119.300 0.265 0.000 2.251 80 C HA 0.705 5.165 4.460 -0.000 0.000 0.323 80 C C -0.260 174.904 174.990 0.289 0.000 1.241 80 C CA -0.225 58.930 59.018 0.228 0.000 1.601 80 C CB -1.277 26.554 27.740 0.151 0.000 2.251 80 C HN 0.489 nan 8.230 nan 0.000 0.488 81 L N 5.276 126.678 121.223 0.298 0.000 2.330 81 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 81 L C -0.124 177.012 176.870 0.443 0.000 1.013 81 L CA -0.275 54.757 54.840 0.319 0.000 0.816 81 L CB 1.262 43.443 42.059 0.204 0.000 1.287 81 L HN 0.690 nan 8.230 nan 0.000 0.435 82 H N 1.545 120.760 119.070 0.242 0.000 2.600 82 H HA 0.382 4.938 4.556 -0.000 0.000 0.357 82 H C -0.877 174.425 175.328 -0.042 0.000 1.106 82 H CA -0.864 55.181 56.048 -0.004 0.000 1.193 82 H CB 1.474 31.137 29.762 -0.165 0.000 1.594 82 H HN 0.252 nan 8.280 nan 0.000 0.526 83 K N 3.745 123.674 120.400 -0.785 0.000 2.237 83 K HA 0.113 4.433 4.320 -0.000 0.000 0.283 83 K C -0.568 175.500 176.600 -0.887 0.000 1.080 83 K CA 0.379 56.070 56.287 -0.993 0.000 0.965 83 K CB -0.229 31.739 32.500 -0.888 0.000 1.098 83 K HN 0.778 nan 8.250 nan 0.000 0.434 84 E N 0.000 119.874 120.200 -0.544 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.212 56.400 -0.314 0.000 0.976 84 E CB 0.000 29.623 29.700 -0.129 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440