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 2c7c_1_S DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.111 176.117 -0.010 0.000 1.063 3 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 R N 4.105 124.599 120.500 -0.010 0.000 2.585 4 R HA 0.796 5.136 4.340 -0.000 0.000 0.288 4 R C -2.998 173.298 176.300 -0.007 0.000 1.194 4 R CA -1.252 54.844 56.100 -0.006 0.000 1.006 4 R CB 1.606 31.907 30.300 0.001 0.000 1.229 4 R HN 0.616 nan 8.270 nan 0.000 0.412 5 P HA 0.053 nan 4.420 nan 0.000 0.271 5 P C -0.543 176.757 177.300 -0.000 0.000 1.216 5 P CA -0.514 62.575 63.100 -0.019 0.000 0.776 5 P CB 0.632 32.315 31.700 -0.029 0.000 0.881 6 L N 5.419 126.631 121.223 -0.019 0.000 2.583 6 L HA 0.169 4.509 4.340 -0.000 0.000 0.239 6 L C -0.127 176.704 176.870 -0.066 0.000 1.347 6 L CA 0.199 55.041 54.840 0.002 0.000 1.246 6 L CB -2.640 39.404 42.059 -0.025 0.000 1.496 6 L HN 0.793 nan 8.230 nan 0.000 0.413 7 H N -0.127 118.934 119.070 -0.014 0.000 4.011 7 H HA -0.239 4.317 4.556 0.000 0.000 0.259 7 H C 0.664 175.984 175.328 -0.013 0.000 0.620 7 H CA 0.716 56.757 56.048 -0.012 0.000 0.737 7 H CB -1.010 28.747 29.762 -0.009 0.000 1.214 7 H HN 0.585 nan 8.280 nan 0.000 0.297 8 D N -0.553 119.904 120.400 0.095 0.000 2.382 8 D HA -0.284 4.356 4.640 -0.000 0.000 0.163 8 D C 0.021 176.308 176.300 -0.022 0.000 1.469 8 D CA 2.274 56.292 54.000 0.029 0.000 1.338 8 D CB -0.372 40.440 40.800 0.021 0.000 1.241 8 D HN 0.909 nan 8.370 nan 0.000 0.441 9 R N 0.287 120.754 120.500 -0.055 0.000 2.539 9 R HA 0.626 4.966 4.340 -0.000 0.000 0.275 9 R C -0.039 176.230 176.300 -0.052 0.000 1.077 9 R CA -0.414 55.646 56.100 -0.066 0.000 1.097 9 R CB 0.942 31.189 30.300 -0.087 0.000 1.018 9 R HN 0.129 nan 8.270 nan 0.000 0.483 10 V N 3.094 122.966 119.914 -0.070 0.000 2.841 10 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 10 V C 0.005 176.039 176.094 -0.099 0.000 1.090 10 V CA -0.851 61.406 62.300 -0.073 0.000 0.930 10 V CB 2.384 34.164 31.823 -0.073 0.000 1.014 10 V HN 0.604 nan 8.190 nan 0.000 0.425 11 I N 4.553 125.071 120.570 -0.086 0.000 2.404 11 I HA 0.747 4.917 4.170 -0.000 0.000 0.293 11 I C -0.506 175.554 176.117 -0.095 0.000 0.992 11 I CA -0.877 60.367 61.300 -0.093 0.000 1.149 11 I CB 1.911 39.871 38.000 -0.066 0.000 1.315 11 I HN 0.543 nan 8.210 nan 0.000 0.446 12 V N 3.266 123.109 119.914 -0.118 0.000 3.078 12 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 12 V C -0.767 175.281 176.094 -0.077 0.000 1.138 12 V CA -1.006 61.231 62.300 -0.105 0.000 1.007 12 V CB 2.016 33.742 31.823 -0.162 0.000 1.045 12 V HN 0.814 nan 8.190 nan 0.000 0.432 13 K N 2.541 122.918 120.400 -0.039 0.000 2.174 13 K HA 0.556 4.876 4.320 -0.000 0.000 0.275 13 K C -0.217 176.393 176.600 0.017 0.000 1.015 13 K CA -0.688 55.591 56.287 -0.013 0.000 0.933 13 K CB 1.783 34.282 32.500 -0.002 0.000 1.025 13 K HN 0.812 nan 8.250 nan 0.000 0.463 14 R N 2.158 122.684 120.500 0.044 0.000 2.490 14 R HA 0.091 4.431 4.340 -0.000 0.000 0.280 14 R C -0.048 176.300 176.300 0.080 0.000 1.077 14 R CA -0.165 56.000 56.100 0.110 0.000 1.065 14 R CB 0.787 31.165 30.300 0.130 0.000 1.003 14 R HN 0.641 nan 8.270 nan 0.000 0.470 15 K N 1.812 122.267 120.400 0.091 0.000 2.440 15 K HA 0.096 4.416 4.320 -0.000 0.000 0.252 15 K C -0.084 176.541 176.600 0.042 0.000 1.044 15 K CA -0.703 55.617 56.287 0.054 0.000 0.962 15 K CB 0.258 32.786 32.500 0.048 0.000 1.269 15 K HN 0.486 nan 8.250 nan 0.000 0.505 16 E N 1.236 121.451 120.200 0.025 0.000 2.442 16 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 16 E C -0.512 176.095 176.600 0.012 0.000 1.004 16 E CA 0.120 56.530 56.400 0.017 0.000 0.928 16 E CB 0.628 30.334 29.700 0.010 0.000 0.937 16 E HN 0.146 nan 8.360 nan 0.000 0.446 17 V N 3.413 123.333 119.914 0.011 0.000 2.465 17 V HA 0.007 4.127 4.120 -0.000 0.000 0.279 17 V C 0.629 176.723 176.094 -0.001 0.000 1.045 17 V CA -0.220 62.083 62.300 0.006 0.000 0.938 17 V CB 0.520 32.350 31.823 0.012 0.000 0.986 17 V HN 0.744 nan 8.190 nan 0.000 0.467 18 E N 2.031 122.226 120.200 -0.009 0.000 2.149 18 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 18 E C 0.103 176.698 176.600 -0.008 0.000 1.384 18 E CA 0.389 56.782 56.400 -0.011 0.000 0.698 18 E CB -0.949 28.747 29.700 -0.008 0.000 1.086 18 E HN 0.862 nan 8.360 nan 0.000 0.338 19 T N 1.364 115.913 114.554 -0.008 0.000 2.695 19 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 19 T C 1.164 175.862 174.700 -0.004 0.000 0.993 19 T CA 0.298 62.395 62.100 -0.004 0.000 1.248 19 T CB 0.294 69.159 68.868 -0.005 0.000 0.946 19 T HN 0.197 nan 8.240 nan 0.000 0.526 20 K N 1.717 122.116 120.400 -0.002 0.000 2.362 20 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 20 K C 2.297 178.896 176.600 -0.002 0.000 1.046 20 K CA 0.754 57.040 56.287 -0.002 0.000 0.952 20 K CB 0.097 32.597 32.500 -0.001 0.000 0.753 20 K HN 0.648 nan 8.250 nan 0.000 0.466 21 S N -0.612 115.088 115.700 -0.002 0.000 2.548 21 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 21 S C 1.616 176.215 174.600 -0.002 0.000 0.976 21 S CA 0.144 58.343 58.200 -0.001 0.000 0.908 21 S CB 0.340 63.540 63.200 -0.000 0.000 0.781 21 S HN 0.169 nan 8.310 nan 0.000 0.519 22 A N 1.260 124.078 122.820 -0.004 0.000 2.268 22 A HA 0.548 4.868 4.320 -0.000 0.000 0.221 22 A C 1.666 179.247 177.584 -0.005 0.000 1.287 22 A CA 0.355 52.389 52.037 -0.005 0.000 0.902 22 A CB -1.052 17.945 19.000 -0.006 0.000 0.877 22 A HN 0.584 nan 8.150 nan 0.000 0.487 23 G N -2.138 106.660 108.800 -0.004 0.000 2.796 23 G HA2 0.414 4.374 3.960 -0.000 0.000 0.210 23 G HA3 0.414 4.374 3.960 -0.000 0.000 0.210 23 G C 0.994 175.892 174.900 -0.003 0.000 1.146 23 G CA 0.688 45.785 45.100 -0.004 0.000 0.779 23 G HN 1.456 nan 8.290 nan 0.000 0.535 24 G N 0.272 109.070 108.800 -0.003 0.000 2.539 24 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.230 24 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.230 24 G C 1.108 176.007 174.900 -0.002 0.000 1.758 24 G CA 0.110 45.209 45.100 -0.002 0.000 1.433 24 G HN 0.223 nan 8.290 nan 0.000 0.494 25 I N 1.576 122.145 120.570 -0.001 0.000 2.429 25 I HA 0.140 4.310 4.170 -0.000 0.000 0.247 25 I C 1.342 177.459 176.117 -0.001 0.000 1.099 25 I CA 0.437 61.737 61.300 -0.001 0.000 1.422 25 I CB -0.118 37.881 38.000 -0.001 0.000 1.112 25 I HN 0.145 nan 8.210 nan 0.000 0.430 26 V N 3.376 123.289 119.914 -0.002 0.000 2.655 26 V HA -0.020 4.100 4.120 -0.000 0.000 0.300 26 V C 0.195 176.288 176.094 -0.002 0.000 1.044 26 V CA -0.087 62.212 62.300 -0.002 0.000 1.095 26 V CB 1.156 32.978 31.823 -0.002 0.000 0.952 26 V HN 0.167 nan 8.190 nan 0.000 0.485 27 L N 4.917 126.139 121.223 -0.002 0.000 2.349 27 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 27 L C 0.402 177.271 176.870 -0.002 0.000 1.115 27 L CA 0.383 55.222 54.840 -0.002 0.000 0.820 27 L CB 1.517 43.575 42.059 -0.001 0.000 1.135 27 L HN 0.757 nan 8.230 nan 0.000 0.445 28 T N 2.661 117.214 114.554 -0.003 0.000 2.925 28 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 28 T C 0.643 175.341 174.700 -0.003 0.000 1.021 28 T CA 0.064 62.162 62.100 -0.003 0.000 1.042 28 T CB 1.592 70.457 68.868 -0.005 0.000 1.037 28 T HN 0.828 nan 8.240 nan 0.000 0.481 29 G N 1.302 110.100 108.800 -0.003 0.000 2.724 29 G HA2 0.482 4.442 3.960 -0.000 0.000 0.217 29 G HA3 0.482 4.442 3.960 -0.000 0.000 0.217 29 G C -0.087 174.812 174.900 -0.002 0.000 1.251 29 G CA 0.031 45.130 45.100 -0.002 0.000 0.867 29 G HN 0.848 nan 8.290 nan 0.000 0.590 30 S N -3.050 112.649 115.700 -0.002 0.000 2.715 30 S HA 0.498 4.968 4.470 -0.000 0.000 0.290 30 S C -0.169 174.429 174.600 -0.003 0.000 1.008 30 S CA 0.149 58.347 58.200 -0.003 0.000 0.850 30 S CB 0.959 64.158 63.200 -0.001 0.000 1.059 30 S HN 1.143 nan 8.310 nan 0.000 0.455 31 A N 0.953 123.771 122.820 -0.004 0.000 2.480 31 A HA 0.808 5.128 4.320 -0.000 0.000 0.191 31 A C 0.701 178.283 177.584 -0.003 0.000 1.503 31 A CA 0.904 52.938 52.037 -0.004 0.000 1.110 31 A CB 0.033 19.029 19.000 -0.006 0.000 1.401 31 A HN 2.377 nan 8.150 nan 0.000 0.533 32 A N -1.624 121.194 122.820 -0.003 0.000 4.435 32 A HA 0.323 4.643 4.320 -0.000 0.000 0.164 32 A C 0.868 178.449 177.584 -0.005 0.000 1.271 32 A CA 0.784 52.820 52.037 -0.002 0.000 1.265 32 A CB -2.211 16.790 19.000 0.001 0.000 0.901 32 A HN 2.162 nan 8.150 nan 0.000 0.706 33 A N -0.542 122.272 122.820 -0.011 0.000 2.251 33 A HA 0.763 5.083 4.320 -0.000 0.000 0.278 33 A C 0.996 178.571 177.584 -0.016 0.000 1.206 33 A CA 1.245 53.271 52.037 -0.019 0.000 0.822 33 A CB 0.335 19.319 19.000 -0.027 0.000 1.187 33 A HN 0.685 nan 8.150 nan 0.000 0.504 34 K N -1.642 118.741 120.400 -0.028 0.000 2.804 34 K HA 0.498 4.818 4.320 -0.000 0.000 0.248 34 K C -0.552 176.026 176.600 -0.037 0.000 1.516 34 K CA 0.740 57.016 56.287 -0.019 0.000 0.881 34 K CB 0.907 33.408 32.500 0.000 0.000 1.964 34 K HN 0.694 nan 8.250 nan 0.000 0.358 35 S N -0.691 114.963 115.700 -0.076 0.000 2.582 35 S HA 0.166 4.636 4.470 -0.000 0.000 0.296 35 S C -0.178 174.244 174.600 -0.298 0.000 1.118 35 S CA -0.055 58.077 58.200 -0.113 0.000 0.947 35 S CB 0.626 63.806 63.200 -0.033 0.000 1.131 35 S HN 0.427 nan 8.310 nan 0.000 0.453 36 T N 1.525 115.867 114.554 -0.354 0.000 3.055 36 T HA 0.170 4.520 4.350 -0.000 0.000 0.265 36 T C 0.614 175.029 174.700 -0.474 0.000 1.111 36 T CA 0.468 62.211 62.100 -0.595 0.000 1.118 36 T CB -0.154 68.520 68.868 -0.322 0.000 0.909 36 T HN 0.400 nan 8.240 nan 0.000 0.501 37 R N 1.532 121.940 120.500 -0.154 0.000 2.202 37 R HA 0.668 5.008 4.340 -0.000 0.000 0.334 37 R C 0.540 176.975 176.300 0.226 0.000 1.036 37 R CA -0.032 56.094 56.100 0.043 0.000 0.878 37 R CB 1.299 31.611 30.300 0.022 0.000 1.067 37 R HN 0.398 nan 8.270 nan 0.000 0.457 38 G N 0.747 109.764 108.800 0.360 0.000 2.644 38 G HA2 0.538 4.498 3.960 -0.000 0.000 0.307 38 G HA3 0.538 4.498 3.960 -0.000 0.000 0.307 38 G C -1.268 173.702 174.900 0.117 0.000 1.250 38 G CA -0.432 44.829 45.100 0.268 0.000 0.996 38 G HN 0.493 nan 8.290 nan 0.000 0.489 39 E N -0.104 120.127 120.200 0.051 0.000 2.287 39 E HA 0.412 4.762 4.350 -0.000 0.000 0.274 39 E C -1.176 175.422 176.600 -0.003 0.000 0.896 39 E CA -0.578 55.838 56.400 0.026 0.000 0.788 39 E CB 2.208 31.925 29.700 0.028 0.000 1.244 39 E HN 0.263 nan 8.360 nan 0.000 0.408 40 V N 6.315 126.224 119.914 -0.008 0.000 2.530 40 V HA 0.115 4.235 4.120 -0.000 0.000 0.282 40 V C 1.092 177.172 176.094 -0.022 0.000 1.048 40 V CA 0.128 62.413 62.300 -0.025 0.000 0.997 40 V CB 1.111 32.922 31.823 -0.021 0.000 0.987 40 V HN 0.819 nan 8.190 nan 0.000 0.477 41 L N 3.435 124.639 121.223 -0.032 0.000 2.467 41 L HA 0.563 4.903 4.340 -0.000 0.000 0.213 41 L C 0.827 177.682 176.870 -0.025 0.000 1.053 41 L CA 0.702 55.527 54.840 -0.026 0.000 0.847 41 L CB 0.262 42.303 42.059 -0.030 0.000 1.075 41 L HN 0.738 nan 8.230 nan 0.000 0.479 42 A N -0.081 122.721 122.820 -0.031 0.000 2.513 42 A HA 0.627 4.947 4.320 -0.000 0.000 0.296 42 A C -1.247 176.320 177.584 -0.028 0.000 1.052 42 A CA -0.354 51.668 52.037 -0.026 0.000 0.714 42 A CB 1.412 20.397 19.000 -0.025 0.000 1.279 42 A HN -0.175 nan 8.150 nan 0.000 0.397 43 V N 1.875 121.777 119.914 -0.019 0.000 2.547 43 V HA 0.718 4.838 4.120 -0.000 0.000 0.299 43 V C 1.235 177.325 176.094 -0.006 0.000 1.040 43 V CA 0.126 62.417 62.300 -0.015 0.000 0.913 43 V CB 1.727 33.544 31.823 -0.009 0.000 0.992 43 V HN 1.267 nan 8.190 nan 0.000 0.449 44 G N 1.662 110.462 108.800 -0.000 0.000 2.653 44 G HA2 0.101 4.061 3.960 -0.000 0.000 0.265 44 G HA3 0.101 4.061 3.960 -0.000 0.000 0.265 44 G C 0.192 175.110 174.900 0.030 0.000 1.237 44 G CA -0.534 44.576 45.100 0.016 0.000 0.946 44 G HN 0.680 nan 8.290 nan 0.000 0.522 45 N N 0.905 119.636 118.700 0.051 0.000 3.210 45 N HA 0.285 5.025 4.740 -0.000 0.000 0.314 45 N C 1.281 176.819 175.510 0.048 0.000 1.291 45 N CA 0.858 53.935 53.050 0.045 0.000 1.202 45 N CB -0.089 38.427 38.487 0.048 0.000 1.475 45 N HN 0.986 nan 8.380 nan 0.000 0.554 46 G N 0.947 109.771 108.800 0.039 0.000 2.556 46 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.283 46 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.283 46 G C -0.170 174.773 174.900 0.071 0.000 1.177 46 G CA 0.125 45.243 45.100 0.030 0.000 0.978 46 G HN 0.625 nan 8.290 nan 0.000 0.554 47 R N -0.394 120.129 120.500 0.040 0.000 2.867 47 R HA 0.394 4.734 4.340 -0.000 0.000 0.288 47 R C -0.842 175.426 176.300 -0.053 0.000 1.360 47 R CA -0.731 55.428 56.100 0.100 0.000 1.042 47 R CB 0.112 30.465 30.300 0.088 0.000 1.287 47 R HN 0.590 nan 8.270 nan 0.000 0.404 48 I N 6.810 127.179 120.570 -0.336 0.000 2.270 48 I HA 0.210 4.380 4.170 -0.000 0.000 0.300 48 I C -0.424 175.613 176.117 -0.133 0.000 1.186 48 I CA 0.109 61.182 61.300 -0.378 0.000 1.431 48 I CB -0.002 37.577 38.000 -0.701 0.000 1.485 48 I HN 0.378 nan 8.210 nan 0.000 0.650 49 L N 4.465 125.654 121.223 -0.056 0.000 2.415 49 L HA 0.390 4.730 4.340 -0.000 0.000 0.256 49 L C 0.567 177.428 176.870 -0.015 0.000 1.010 49 L CA -0.588 54.245 54.840 -0.012 0.000 0.826 49 L CB 2.095 44.165 42.059 0.019 0.000 1.405 49 L HN 0.454 nan 8.230 nan 0.000 0.410 50 E N 0.484 120.680 120.200 -0.007 0.000 3.975 50 E HA -0.338 4.012 4.350 -0.000 0.000 0.342 50 E C 0.658 177.252 176.600 -0.010 0.000 0.677 50 E CA 1.128 57.524 56.400 -0.005 0.000 1.238 50 E CB -1.023 28.676 29.700 -0.002 0.000 1.665 50 E HN 0.930 nan 8.360 nan 0.000 0.429 51 N N -1.396 117.293 118.700 -0.018 0.000 2.927 51 N HA -0.192 4.548 4.740 -0.000 0.000 0.215 51 N C 0.601 176.100 175.510 -0.019 0.000 0.868 51 N CA 1.345 54.383 53.050 -0.020 0.000 1.075 51 N CB -1.019 37.460 38.487 -0.014 0.000 0.989 51 N HN 0.432 nan 8.380 nan 0.000 0.609 52 G N 0.826 109.617 108.800 -0.015 0.000 3.102 52 G HA2 0.365 4.325 3.960 -0.000 0.000 0.264 52 G HA3 0.365 4.325 3.960 -0.000 0.000 0.264 52 G C -0.202 174.689 174.900 -0.016 0.000 0.788 52 G CA 0.873 45.966 45.100 -0.013 0.000 2.029 52 G HN 0.575 nan 8.290 nan 0.000 0.608 53 E N -1.252 118.936 120.200 -0.020 0.000 9.216 53 E HA -0.238 4.112 4.350 -0.000 0.000 0.459 53 E C 0.392 176.970 176.600 -0.037 0.000 1.406 53 E CA 0.623 57.007 56.400 -0.026 0.000 2.442 53 E CB -0.624 29.064 29.700 -0.021 0.000 1.033 53 E HN 0.304 nan 8.360 nan 0.000 0.376 54 V N 1.754 121.639 119.914 -0.048 0.000 2.599 54 V HA -0.011 4.109 4.120 -0.000 0.000 0.300 54 V C 0.810 176.882 176.094 -0.036 0.000 1.034 54 V CA 0.225 62.488 62.300 -0.063 0.000 1.115 54 V CB 0.431 32.209 31.823 -0.075 0.000 0.934 54 V HN 0.343 nan 8.190 nan 0.000 0.485 55 K N 6.398 126.782 120.400 -0.028 0.000 2.258 55 K HA 0.337 4.657 4.320 -0.000 0.000 0.264 55 K C -2.103 174.496 176.600 -0.001 0.000 1.007 55 K CA -1.674 54.608 56.287 -0.008 0.000 0.941 55 K CB 0.424 32.925 32.500 0.002 0.000 0.966 55 K HN 0.439 nan 8.250 nan 0.000 0.480 56 P HA 0.290 nan 4.420 nan 0.000 0.277 56 P C -0.484 176.824 177.300 0.013 0.000 1.271 56 P CA -0.403 62.701 63.100 0.006 0.000 0.795 56 P CB 0.753 32.456 31.700 0.004 0.000 1.101 57 L N -0.026 121.204 121.223 0.012 0.000 2.354 57 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 57 L C 0.997 177.873 176.870 0.009 0.000 1.005 57 L CA -0.236 54.611 54.840 0.012 0.000 0.819 57 L CB 1.835 43.902 42.059 0.012 0.000 1.311 57 L HN 0.310 nan 8.230 nan 0.000 0.423 58 D N -0.042 120.363 120.400 0.009 0.000 2.388 58 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 58 D C 0.395 176.700 176.300 0.007 0.000 1.035 58 D CA 0.084 54.089 54.000 0.008 0.000 0.875 58 D CB 0.729 41.535 40.800 0.011 0.000 0.984 58 D HN 0.255 nan 8.370 nan 0.000 0.508 59 V N 0.074 119.992 119.914 0.006 0.000 3.051 59 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 59 V C -0.029 176.066 176.094 0.001 0.000 1.083 59 V CA -0.553 61.749 62.300 0.004 0.000 1.104 59 V CB 1.073 32.896 31.823 0.001 0.000 1.027 59 V HN 0.142 nan 8.190 nan 0.000 0.483 60 K N 1.531 121.931 120.400 0.001 0.000 2.400 60 K HA 0.705 5.024 4.320 -0.000 0.000 0.246 60 K C -1.243 175.355 176.600 -0.004 0.000 0.995 60 K CA -0.958 55.328 56.287 -0.001 0.000 0.840 60 K CB 2.157 34.657 32.500 0.001 0.000 1.293 60 K HN 0.465 nan 8.250 nan 0.000 0.445 61 V N 1.614 121.524 119.914 -0.006 0.000 2.485 61 V HA 0.231 4.350 4.120 -0.000 0.000 0.287 61 V C 1.252 177.344 176.094 -0.003 0.000 1.022 61 V CA 1.535 63.831 62.300 -0.007 0.000 1.067 61 V CB -0.161 31.657 31.823 -0.008 0.000 0.967 61 V HN 1.129 nan 8.190 nan 0.000 0.479 62 G N 3.640 112.438 108.800 -0.003 0.000 2.159 62 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.227 62 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.227 62 G C -0.102 174.801 174.900 0.005 0.000 0.986 62 G CA -0.132 44.969 45.100 0.001 0.000 0.651 62 G HN 0.640 nan 8.290 nan 0.000 0.523 63 D N 0.109 120.512 120.400 0.006 0.000 2.339 63 D HA 0.496 5.136 4.640 -0.000 0.000 0.245 63 D C 0.835 177.146 176.300 0.018 0.000 1.115 63 D CA 0.184 54.191 54.000 0.012 0.000 0.917 63 D CB 1.030 41.838 40.800 0.013 0.000 1.192 63 D HN 0.284 nan 8.370 nan 0.000 0.428 64 I N 1.616 122.201 120.570 0.025 0.000 2.339 64 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 64 I C -0.088 176.060 176.117 0.051 0.000 0.994 64 I CA -0.821 60.502 61.300 0.038 0.000 1.191 64 I CB 1.371 39.390 38.000 0.033 0.000 1.343 64 I HN 0.033 nan 8.210 nan 0.000 0.458 65 V N 4.865 124.827 119.914 0.081 0.000 2.735 65 V HA 0.606 4.726 4.120 -0.000 0.000 0.310 65 V C -0.352 175.841 176.094 0.164 0.000 1.061 65 V CA -0.808 61.555 62.300 0.105 0.000 0.913 65 V CB 2.057 33.939 31.823 0.097 0.000 1.005 65 V HN 0.482 nan 8.190 nan 0.000 0.428 66 I N 5.021 125.666 120.570 0.125 0.000 2.342 66 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 66 I C -0.316 175.902 176.117 0.169 0.000 1.010 66 I CA -0.146 61.207 61.300 0.090 0.000 1.308 66 I CB 1.036 39.050 38.000 0.022 0.000 1.400 66 I HN 0.852 nan 8.210 nan 0.000 0.488 67 F N 3.883 123.833 119.950 0.001 0.000 2.613 67 F HA 0.540 5.067 4.527 -0.000 0.000 0.314 67 F C -0.721 175.081 175.800 0.003 0.000 1.075 67 F CA -1.323 56.678 58.000 0.001 0.000 0.945 67 F CB 1.166 40.165 39.000 -0.002 0.000 1.310 67 F HN 0.332 nan 8.300 nan 0.000 0.467 68 N N 1.141 119.941 118.700 0.167 0.000 2.444 68 N HA 0.135 4.875 4.740 -0.000 0.000 0.271 68 N C -0.474 175.138 175.510 0.171 0.000 1.069 68 N CA -0.192 52.905 53.050 0.078 0.000 0.965 68 N CB 0.866 39.406 38.487 0.089 0.000 1.092 68 N HN 0.765 nan 8.380 nan 0.000 0.476 69 D N 2.432 122.859 120.400 0.045 0.000 2.663 69 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 69 D C 0.404 176.773 176.300 0.115 0.000 1.218 69 D CA -0.072 53.989 54.000 0.102 0.000 0.846 69 D CB -0.617 40.176 40.800 -0.012 0.000 1.014 69 D HN 0.622 nan 8.370 nan 0.000 0.476 70 G N -0.814 108.063 108.800 0.129 0.000 2.557 70 G HA2 0.005 3.965 3.960 -0.000 0.000 0.292 70 G HA3 0.005 3.965 3.960 -0.000 0.000 0.292 70 G C 0.420 175.406 174.900 0.143 0.000 1.237 70 G CA -0.573 44.604 45.100 0.127 0.000 0.978 70 G HN 0.276 nan 8.290 nan 0.000 0.498 71 Y N 0.451 120.771 120.300 0.034 0.000 2.569 71 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 71 Y C 2.458 178.369 175.900 0.018 0.000 1.144 71 Y CA 1.553 59.667 58.100 0.023 0.000 1.321 71 Y CB -0.090 38.379 38.460 0.015 0.000 0.982 71 Y HN 0.438 nan 8.280 nan 0.000 0.558 72 G N -0.475 108.338 108.800 0.020 0.000 2.443 72 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 72 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 72 G C 0.378 175.218 174.900 -0.100 0.000 1.131 72 G CA 0.545 45.618 45.100 -0.046 0.000 0.775 72 G HN 0.123 nan 8.290 nan 0.000 0.547 73 V N 2.419 122.294 119.914 -0.066 0.000 2.446 73 V HA 0.233 4.353 4.120 -0.000 0.000 0.276 73 V C 0.008 176.027 176.094 -0.126 0.000 1.030 73 V CA -0.114 62.142 62.300 -0.073 0.000 1.033 73 V CB 0.766 32.613 31.823 0.041 0.000 0.993 73 V HN 0.165 nan 8.190 nan 0.000 0.477 74 K N 2.918 123.237 120.400 -0.135 0.000 2.354 74 K HA 0.784 5.104 4.320 -0.000 0.000 0.238 74 K C -0.184 176.360 176.600 -0.093 0.000 1.068 74 K CA -0.721 55.489 56.287 -0.129 0.000 0.925 74 K CB 1.787 34.205 32.500 -0.137 0.000 1.286 74 K HN 0.538 nan 8.250 nan 0.000 0.500 75 S N -0.590 115.065 115.700 -0.075 0.000 2.685 75 S HA 0.610 5.080 4.470 -0.000 0.000 0.282 75 S C -1.591 172.978 174.600 -0.052 0.000 1.159 75 S CA -0.507 57.659 58.200 -0.058 0.000 0.833 75 S CB 1.391 64.568 63.200 -0.038 0.000 1.151 75 S HN 0.461 nan 8.310 nan 0.000 0.485 76 E N 0.506 120.680 120.200 -0.042 0.000 2.416 76 E HA 0.390 4.740 4.350 -0.000 0.000 0.280 76 E C -1.971 174.613 176.600 -0.027 0.000 1.055 76 E CA -0.583 55.796 56.400 -0.036 0.000 0.825 76 E CB 1.929 31.605 29.700 -0.040 0.000 1.312 76 E HN 0.388 nan 8.360 nan 0.000 0.452 77 K N 1.577 121.964 120.400 -0.022 0.000 2.449 77 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 77 K C -1.103 175.487 176.600 -0.015 0.000 0.989 77 K CA -0.390 55.887 56.287 -0.017 0.000 0.916 77 K CB 0.397 32.889 32.500 -0.014 0.000 1.136 77 K HN 0.217 nan 8.250 nan 0.000 0.439 78 I N 4.256 124.817 120.570 -0.015 0.000 2.328 78 I HA 0.214 4.384 4.170 -0.000 0.000 0.287 78 I C -0.142 175.969 176.117 -0.010 0.000 1.012 78 I CA 0.048 61.340 61.300 -0.013 0.000 1.195 78 I CB 1.450 39.441 38.000 -0.015 0.000 1.350 78 I HN 0.715 nan 8.210 nan 0.000 0.464 79 D N 4.209 124.603 120.400 -0.008 0.000 3.028 79 D HA -0.311 4.329 4.640 -0.000 0.000 0.211 79 D C 0.899 177.196 176.300 -0.005 0.000 1.136 79 D CA 1.766 55.763 54.000 -0.007 0.000 0.987 79 D CB -0.831 39.965 40.800 -0.006 0.000 1.128 79 D HN 0.815 nan 8.370 nan 0.000 0.406 80 N N -1.617 117.079 118.700 -0.006 0.000 2.861 80 N HA -0.149 4.591 4.740 -0.000 0.000 0.152 80 N C -0.619 174.888 175.510 -0.005 0.000 1.361 80 N CA 1.019 54.066 53.050 -0.005 0.000 1.939 80 N CB -0.372 38.113 38.487 -0.004 0.000 1.138 80 N HN 0.152 nan 8.380 nan 0.000 0.781 81 E N 1.177 121.374 120.200 -0.006 0.000 2.345 81 E HA 0.273 4.623 4.350 -0.000 0.000 0.259 81 E C -0.213 176.382 176.600 -0.008 0.000 1.117 81 E CA -0.120 56.276 56.400 -0.006 0.000 0.913 81 E CB 0.482 30.179 29.700 -0.005 0.000 1.057 81 E HN 0.098 nan 8.360 nan 0.000 0.432 82 E N 0.541 120.736 120.200 -0.007 0.000 2.301 82 E HA 0.284 4.633 4.350 -0.000 0.000 0.275 82 E C -0.688 175.902 176.600 -0.017 0.000 1.030 82 E CA -0.444 55.949 56.400 -0.011 0.000 0.852 82 E CB 1.395 31.091 29.700 -0.006 0.000 1.060 82 E HN 0.300 nan 8.360 nan 0.000 0.401 83 V N 0.456 120.354 119.914 -0.027 0.000 2.588 83 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 83 V C -0.536 175.524 176.094 -0.056 0.000 1.042 83 V CA -1.143 61.133 62.300 -0.039 0.000 0.877 83 V CB 1.318 33.117 31.823 -0.040 0.000 0.996 83 V HN 0.357 nan 8.190 nan 0.000 0.425 84 L N 5.728 126.905 121.223 -0.076 0.000 2.397 84 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 84 L C 0.060 176.843 176.870 -0.144 0.000 1.148 84 L CA 0.311 55.082 54.840 -0.115 0.000 0.825 84 L CB 0.899 42.862 42.059 -0.159 0.000 1.117 84 L HN 0.609 nan 8.230 nan 0.000 0.456 85 I N 5.152 125.636 120.570 -0.143 0.000 2.468 85 I HA 0.371 4.540 4.170 -0.000 0.000 0.284 85 I C -0.206 175.818 176.117 -0.153 0.000 1.038 85 I CA -0.478 60.739 61.300 -0.138 0.000 1.083 85 I CB 1.300 39.237 38.000 -0.104 0.000 1.223 85 I HN 0.570 nan 8.210 nan 0.000 0.443 86 M N 3.694 123.190 119.600 -0.173 0.000 2.819 86 M HA 0.672 5.152 4.480 -0.000 0.000 0.300 86 M C -0.370 175.867 176.300 -0.105 0.000 1.237 86 M CA -0.593 54.620 55.300 -0.145 0.000 0.813 86 M CB 1.532 34.021 32.600 -0.185 0.000 1.755 86 M HN 0.418 nan 8.290 nan 0.000 0.484 87 S N -0.749 114.909 115.700 -0.070 0.000 2.616 87 S HA 0.271 4.741 4.470 -0.000 0.000 0.277 87 S C 0.647 175.230 174.600 -0.029 0.000 1.234 87 S CA -0.413 57.759 58.200 -0.045 0.000 1.028 87 S CB 1.760 64.943 63.200 -0.028 0.000 0.988 87 S HN 0.843 nan 8.310 nan 0.000 0.522 88 E N 1.223 121.413 120.200 -0.017 0.000 2.267 88 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 88 E C 1.611 178.221 176.600 0.018 0.000 0.998 88 E CA 1.337 57.737 56.400 -0.001 0.000 0.830 88 E CB -0.294 29.409 29.700 0.004 0.000 0.751 88 E HN 0.845 nan 8.360 nan 0.000 0.491 89 S N 0.075 115.787 115.700 0.020 0.000 2.500 89 S HA -0.128 4.342 4.470 -0.000 0.000 0.239 89 S C 1.176 175.803 174.600 0.045 0.000 0.989 89 S CA 1.053 59.271 58.200 0.030 0.000 0.951 89 S CB 0.088 63.305 63.200 0.028 0.000 0.759 89 S HN 0.233 nan 8.310 nan 0.000 0.523 90 D N 0.869 121.301 120.400 0.054 0.000 2.367 90 D HA 0.308 4.948 4.640 -0.000 0.000 0.207 90 D C 0.352 176.732 176.300 0.133 0.000 1.034 90 D CA 0.094 54.153 54.000 0.099 0.000 0.861 90 D CB 0.187 41.061 40.800 0.123 0.000 0.943 90 D HN 0.468 nan 8.370 nan 0.000 0.515 91 I N 1.347 121.975 120.570 0.096 0.000 2.428 91 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 91 I C 1.310 177.475 176.117 0.080 0.000 1.019 91 I CA -0.235 61.130 61.300 0.109 0.000 1.351 91 I CB 1.643 39.682 38.000 0.064 0.000 1.412 91 I HN -0.240 nan 8.210 nan 0.000 0.513 92 L N 5.093 126.365 121.223 0.082 0.000 2.588 92 L HA 0.573 4.913 4.340 -0.000 0.000 0.194 92 L C 0.594 177.488 176.870 0.040 0.000 1.070 92 L CA 0.125 54.997 54.840 0.052 0.000 0.852 92 L CB 0.106 42.191 42.059 0.043 0.000 1.199 92 L HN 0.743 nan 8.230 nan 0.000 0.486 93 A N -0.175 122.672 122.820 0.044 0.000 2.566 93 A HA 0.714 5.034 4.320 -0.000 0.000 0.290 93 A C -1.797 175.809 177.584 0.037 0.000 1.071 93 A CA -0.434 51.622 52.037 0.033 0.000 0.658 93 A CB 1.074 20.087 19.000 0.022 0.000 1.285 93 A HN 0.012 nan 8.150 nan 0.000 0.427 94 I N -0.426 120.161 120.570 0.028 0.000 2.785 94 I HA 0.900 5.069 4.170 -0.000 0.000 0.302 94 I C 0.191 176.319 176.117 0.018 0.000 1.069 94 I CA -0.572 60.744 61.300 0.025 0.000 1.045 94 I CB 1.805 39.819 38.000 0.023 0.000 1.236 94 I HN 1.302 nan 8.210 nan 0.000 0.429 95 V N 0.000 119.924 119.914 0.016 0.000 2.409 95 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556