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 2c7d_1_T 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 0.000 176.112 176.117 -0.009 0.000 1.063 3 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 3 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 4 R N 3.968 124.462 120.500 -0.009 0.000 2.585 4 R HA 0.672 5.012 4.340 -0.000 0.000 0.288 4 R C -2.990 173.305 176.300 -0.007 0.000 1.194 4 R CA -1.197 54.900 56.100 -0.005 0.000 1.006 4 R CB 1.370 31.670 30.300 0.001 0.000 1.229 4 R HN 0.710 nan 8.270 nan 0.000 0.412 5 P HA 0.014 nan 4.420 nan 0.000 0.265 5 P C -0.311 176.986 177.300 -0.005 0.000 1.193 5 P CA -0.407 62.681 63.100 -0.020 0.000 0.765 5 P CB 0.708 32.392 31.700 -0.026 0.000 0.823 6 L N 5.466 126.672 121.223 -0.028 0.000 2.727 6 L HA 0.126 4.466 4.340 -0.000 0.000 0.237 6 L C 0.113 176.943 176.870 -0.067 0.000 1.370 6 L CA 0.227 55.060 54.840 -0.013 0.000 1.248 6 L CB -2.681 39.351 42.059 -0.045 0.000 1.556 6 L HN 0.825 nan 8.230 nan 0.000 0.420 7 H N -0.869 118.191 119.070 -0.016 0.000 4.198 7 H HA -0.234 4.322 4.556 0.000 0.000 0.264 7 H C 0.617 175.936 175.328 -0.015 0.000 0.612 7 H CA 0.655 56.695 56.048 -0.013 0.000 0.737 7 H CB -1.143 28.612 29.762 -0.010 0.000 1.170 7 H HN 0.513 nan 8.280 nan 0.000 0.303 8 D N -0.751 119.698 120.400 0.082 0.000 2.462 8 D HA -0.263 4.377 4.640 -0.000 0.000 0.172 8 D C -0.090 176.192 176.300 -0.031 0.000 1.218 8 D CA 2.164 56.174 54.000 0.018 0.000 1.131 8 D CB -0.245 40.555 40.800 -0.001 0.000 1.155 8 D HN 0.836 nan 8.370 nan 0.000 0.443 9 R N 0.197 120.660 120.500 -0.062 0.000 2.539 9 R HA 0.610 4.950 4.340 -0.000 0.000 0.275 9 R C -0.011 176.263 176.300 -0.044 0.000 1.077 9 R CA -0.385 55.674 56.100 -0.068 0.000 1.097 9 R CB 0.846 31.093 30.300 -0.089 0.000 1.018 9 R HN 0.102 nan 8.270 nan 0.000 0.483 10 V N 3.338 123.220 119.914 -0.055 0.000 2.876 10 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 10 V C 0.067 176.117 176.094 -0.074 0.000 1.085 10 V CA -0.838 61.434 62.300 -0.047 0.000 0.945 10 V CB 2.465 34.269 31.823 -0.032 0.000 1.017 10 V HN 0.571 nan 8.190 nan 0.000 0.428 11 I N 4.353 124.888 120.570 -0.058 0.000 2.466 11 I HA 0.740 4.910 4.170 -0.000 0.000 0.289 11 I C -0.599 175.487 176.117 -0.052 0.000 1.026 11 I CA -0.852 60.407 61.300 -0.068 0.000 1.078 11 I CB 1.981 39.951 38.000 -0.050 0.000 1.249 11 I HN 0.537 nan 8.210 nan 0.000 0.429 12 V N 3.103 122.976 119.914 -0.069 0.000 3.160 12 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 12 V C -1.142 174.943 176.094 -0.016 0.000 1.181 12 V CA -0.983 61.301 62.300 -0.026 0.000 1.047 12 V CB 2.270 34.092 31.823 -0.002 0.000 1.068 12 V HN 0.817 nan 8.190 nan 0.000 0.441 13 K N 1.714 122.130 120.400 0.026 0.000 2.339 13 K HA 0.589 4.909 4.320 -0.000 0.000 0.264 13 K C -0.259 176.396 176.600 0.092 0.000 0.986 13 K CA -0.675 55.635 56.287 0.039 0.000 0.866 13 K CB 2.189 34.705 32.500 0.027 0.000 1.103 13 K HN 0.841 nan 8.250 nan 0.000 0.441 14 R N 2.828 123.401 120.500 0.122 0.000 2.623 14 R HA 0.047 4.387 4.340 -0.000 0.000 0.271 14 R C -0.836 175.521 176.300 0.096 0.000 1.043 14 R CA 0.289 56.496 56.100 0.178 0.000 1.083 14 R CB 0.590 31.020 30.300 0.216 0.000 0.974 14 R HN 0.658 nan 8.270 nan 0.000 0.436 15 K N 2.826 123.270 120.400 0.074 0.000 2.259 15 K HA 0.150 4.470 4.320 -0.000 0.000 0.252 15 K C -0.946 175.670 176.600 0.027 0.000 0.936 15 K CA -0.967 55.344 56.287 0.041 0.000 0.810 15 K CB 1.562 34.081 32.500 0.032 0.000 1.143 15 K HN 0.575 nan 8.250 nan 0.000 0.427 16 E N 0.996 121.208 120.200 0.021 0.000 2.768 16 E HA -0.192 4.158 4.350 -0.000 0.000 0.345 16 E C -0.337 176.270 176.600 0.013 0.000 0.688 16 E CA 0.589 56.998 56.400 0.015 0.000 1.238 16 E CB -0.473 29.233 29.700 0.010 0.000 0.667 16 E HN 0.236 nan 8.360 nan 0.000 0.455 17 V N 3.933 123.856 119.914 0.016 0.000 2.637 17 V HA -0.060 4.060 4.120 -0.000 0.000 0.296 17 V C 1.182 177.281 176.094 0.008 0.000 1.046 17 V CA 0.293 62.602 62.300 0.016 0.000 1.066 17 V CB 0.151 31.986 31.823 0.020 0.000 0.968 17 V HN 0.783 nan 8.190 nan 0.000 0.483 18 E N 1.920 122.123 120.200 0.004 0.000 2.183 18 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 18 E C 0.155 176.753 176.600 -0.003 0.000 1.364 18 E CA 0.426 56.825 56.400 -0.001 0.000 0.700 18 E CB -1.070 28.631 29.700 0.002 0.000 1.106 18 E HN 0.883 nan 8.360 nan 0.000 0.347 19 T N 1.292 115.842 114.554 -0.007 0.000 2.695 19 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 19 T C 1.102 175.799 174.700 -0.005 0.000 0.993 19 T CA 0.274 62.370 62.100 -0.005 0.000 1.248 19 T CB 0.340 69.203 68.868 -0.009 0.000 0.946 19 T HN 0.189 nan 8.240 nan 0.000 0.526 20 K N 1.685 122.083 120.400 -0.002 0.000 2.504 20 K HA -0.034 4.286 4.320 -0.000 0.000 0.195 20 K C 2.239 178.838 176.600 -0.003 0.000 1.036 20 K CA 0.394 56.680 56.287 -0.002 0.000 0.984 20 K CB 0.084 32.584 32.500 -0.000 0.000 0.788 20 K HN 0.648 nan 8.250 nan 0.000 0.488 21 S N -0.293 115.405 115.700 -0.003 0.000 2.522 21 S HA 0.031 4.501 4.470 -0.000 0.000 0.227 21 S C 1.920 176.517 174.600 -0.005 0.000 0.986 21 S CA 0.452 58.650 58.200 -0.004 0.000 0.929 21 S CB 0.009 63.207 63.200 -0.003 0.000 0.769 21 S HN 0.231 nan 8.310 nan 0.000 0.529 22 A N 1.351 124.167 122.820 -0.007 0.000 2.248 22 A HA 0.355 4.675 4.320 -0.000 0.000 0.210 22 A C 1.976 179.556 177.584 -0.007 0.000 1.174 22 A CA 0.805 52.837 52.037 -0.008 0.000 0.750 22 A CB -1.147 17.846 19.000 -0.011 0.000 0.780 22 A HN 0.606 nan 8.150 nan 0.000 0.478 23 G N -1.795 107.001 108.800 -0.005 0.000 2.551 23 G HA2 0.347 4.307 3.960 -0.000 0.000 0.216 23 G HA3 0.347 4.307 3.960 -0.000 0.000 0.216 23 G C 1.158 176.055 174.900 -0.004 0.000 1.137 23 G CA 0.861 45.959 45.100 -0.005 0.000 0.798 23 G HN 1.493 nan 8.290 nan 0.000 0.536 24 G N 0.052 108.849 108.800 -0.004 0.000 3.405 24 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 24 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 24 G C 1.141 176.039 174.900 -0.003 0.000 1.852 24 G CA 0.198 45.295 45.100 -0.004 0.000 1.510 24 G HN 0.305 nan 8.290 nan 0.000 0.570 25 I N 1.417 121.985 120.570 -0.003 0.000 3.039 25 I HA 0.216 4.386 4.170 -0.000 0.000 0.270 25 I C 1.248 177.364 176.117 -0.002 0.000 1.150 25 I CA 0.165 61.464 61.300 -0.002 0.000 1.448 25 I CB 0.298 38.297 38.000 -0.002 0.000 1.197 25 I HN 0.153 nan 8.210 nan 0.000 0.450 26 V N 3.250 123.162 119.914 -0.002 0.000 2.673 26 V HA -0.076 4.044 4.120 -0.000 0.000 0.303 26 V C 0.380 176.472 176.094 -0.002 0.000 1.046 26 V CA -0.035 62.264 62.300 -0.002 0.000 1.126 26 V CB 1.174 32.995 31.823 -0.002 0.000 0.934 26 V HN 0.202 nan 8.190 nan 0.000 0.487 27 L N 5.483 126.705 121.223 -0.001 0.000 2.536 27 L HA 0.176 4.516 4.340 -0.000 0.000 0.282 27 L C 0.795 177.664 176.870 -0.001 0.000 1.147 27 L CA 0.300 55.140 54.840 -0.001 0.000 0.936 27 L CB 0.617 42.676 42.059 -0.000 0.000 1.279 27 L HN 0.844 nan 8.230 nan 0.000 0.461 28 T N 3.250 117.803 114.554 -0.002 0.000 2.898 28 T HA 0.395 4.745 4.350 -0.000 0.000 0.301 28 T C 0.820 175.519 174.700 -0.001 0.000 1.049 28 T CA 0.115 62.214 62.100 -0.002 0.000 1.095 28 T CB 0.970 69.835 68.868 -0.004 0.000 0.976 28 T HN 0.782 nan 8.240 nan 0.000 0.539 29 G N 1.634 110.433 108.800 -0.001 0.000 2.546 29 G HA2 0.458 4.418 3.960 -0.000 0.000 0.239 29 G HA3 0.458 4.418 3.960 -0.000 0.000 0.239 29 G C -0.647 174.253 174.900 0.001 0.000 1.476 29 G CA -0.470 44.630 45.100 -0.000 0.000 1.064 29 G HN 0.733 nan 8.290 nan 0.000 0.561 30 S N -1.478 114.223 115.700 0.002 0.000 2.532 30 S HA 0.607 5.077 4.470 -0.000 0.000 0.299 30 S C 0.071 174.673 174.600 0.003 0.000 1.105 30 S CA 0.237 58.438 58.200 0.003 0.000 1.018 30 S CB 1.754 64.957 63.200 0.005 0.000 1.021 30 S HN 1.296 nan 8.310 nan 0.000 0.483 31 A N 1.880 124.702 122.820 0.003 0.000 2.515 31 A HA 0.688 5.008 4.320 -0.000 0.000 0.253 31 A C 0.449 178.035 177.584 0.004 0.000 0.863 31 A CA 0.242 52.281 52.037 0.003 0.000 1.124 31 A CB -0.497 18.503 19.000 0.001 0.000 1.214 31 A HN 2.003 nan 8.150 nan 0.000 0.470 32 A N -1.435 121.389 122.820 0.007 0.000 2.971 32 A HA 0.290 4.610 4.320 -0.000 0.000 0.280 32 A C 0.680 178.271 177.584 0.013 0.000 1.430 32 A CA 1.194 53.237 52.037 0.010 0.000 0.749 32 A CB -1.950 17.055 19.000 0.009 0.000 1.038 32 A HN 2.377 nan 8.150 nan 0.000 0.510 33 A N -1.126 121.702 122.820 0.012 0.000 2.392 33 A HA 0.949 5.269 4.320 -0.000 0.000 0.283 33 A C 0.761 178.359 177.584 0.023 0.000 1.197 33 A CA 0.356 52.403 52.037 0.017 0.000 0.895 33 A CB 0.929 19.933 19.000 0.006 0.000 1.400 33 A HN 0.704 nan 8.150 nan 0.000 0.461 34 K N -1.238 119.181 120.400 0.032 0.000 2.494 34 K HA 0.446 4.766 4.320 -0.000 0.000 0.201 34 K C -0.272 176.347 176.600 0.032 0.000 1.338 34 K CA 1.056 57.367 56.287 0.040 0.000 0.935 34 K CB 0.960 33.498 32.500 0.062 0.000 1.514 34 K HN 1.040 nan 8.250 nan 0.000 0.490 35 S N -1.549 114.167 115.700 0.027 0.000 2.858 35 S HA 0.011 4.481 4.470 -0.000 0.000 0.286 35 S C -0.007 174.517 174.600 -0.126 0.000 0.807 35 S CA 0.132 58.310 58.200 -0.036 0.000 0.800 35 S CB -0.421 62.761 63.200 -0.030 0.000 1.005 35 S HN 0.317 nan 8.310 nan 0.000 0.520 36 T N 1.305 115.672 114.554 -0.311 0.000 3.088 36 T HA 0.261 4.611 4.350 -0.000 0.000 0.259 36 T C 0.630 174.625 174.700 -1.175 0.000 1.122 36 T CA 0.480 62.134 62.100 -0.744 0.000 1.095 36 T CB -0.197 68.426 68.868 -0.408 0.000 0.930 36 T HN 0.408 nan 8.240 nan 0.000 0.508 37 R N 1.107 121.262 120.500 -0.575 0.000 2.294 37 R HA 0.742 5.082 4.340 -0.000 0.000 0.319 37 R C 0.212 176.482 176.300 -0.050 0.000 0.984 37 R CA -0.084 55.827 56.100 -0.315 0.000 0.861 37 R CB 1.642 31.856 30.300 -0.143 0.000 1.104 37 R HN 0.391 nan 8.270 nan 0.000 0.451 38 G N 0.709 109.599 108.800 0.149 0.000 2.696 38 G HA2 0.332 4.292 3.960 -0.000 0.000 0.295 38 G HA3 0.332 4.292 3.960 -0.000 0.000 0.295 38 G C -1.445 173.551 174.900 0.161 0.000 1.398 38 G CA -0.590 44.671 45.100 0.268 0.000 0.920 38 G HN 0.490 nan 8.290 nan 0.000 0.492 39 E N 0.935 121.198 120.200 0.104 0.000 2.200 39 E HA 0.406 4.756 4.350 -0.000 0.000 0.283 39 E C -0.239 176.395 176.600 0.056 0.000 1.015 39 E CA -0.518 55.921 56.400 0.065 0.000 0.819 39 E CB 1.324 31.050 29.700 0.044 0.000 1.081 39 E HN 0.174 nan 8.360 nan 0.000 0.397 40 V N 6.938 126.880 119.914 0.047 0.000 2.508 40 V HA -0.002 4.118 4.120 -0.000 0.000 0.281 40 V C 1.166 177.271 176.094 0.018 0.000 1.041 40 V CA 0.273 62.593 62.300 0.033 0.000 1.016 40 V CB 0.871 32.713 31.823 0.032 0.000 0.984 40 V HN 0.807 nan 8.190 nan 0.000 0.478 41 L N 3.783 125.010 121.223 0.008 0.000 2.388 41 L HA 0.558 4.898 4.340 -0.000 0.000 0.209 41 L C 0.858 177.727 176.870 -0.001 0.000 1.061 41 L CA 0.806 55.647 54.840 0.002 0.000 0.834 41 L CB 0.133 42.190 42.059 -0.004 0.000 1.029 41 L HN 0.748 nan 8.230 nan 0.000 0.473 42 A N -0.518 122.299 122.820 -0.005 0.000 2.604 42 A HA 0.694 5.014 4.320 -0.000 0.000 0.295 42 A C -1.490 176.091 177.584 -0.006 0.000 1.067 42 A CA -0.384 51.650 52.037 -0.005 0.000 0.683 42 A CB 1.763 20.758 19.000 -0.009 0.000 1.281 42 A HN -0.202 nan 8.150 nan 0.000 0.407 43 V N 0.698 120.611 119.914 -0.001 0.000 2.789 43 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 43 V C 1.035 177.133 176.094 0.008 0.000 1.073 43 V CA -0.122 62.180 62.300 0.003 0.000 0.921 43 V CB 1.875 33.703 31.823 0.009 0.000 1.009 43 V HN 1.525 nan 8.190 nan 0.000 0.426 44 G N 1.368 110.175 108.800 0.012 0.000 2.699 44 G HA2 0.069 4.029 3.960 -0.000 0.000 0.246 44 G HA3 0.069 4.029 3.960 -0.000 0.000 0.246 44 G C 0.236 175.163 174.900 0.044 0.000 1.219 44 G CA -0.423 44.695 45.100 0.029 0.000 0.866 44 G HN 0.717 nan 8.290 nan 0.000 0.572 45 N N 1.275 120.015 118.700 0.067 0.000 3.127 45 N HA 0.210 4.950 4.740 -0.000 0.000 0.317 45 N C 1.372 176.912 175.510 0.050 0.000 1.242 45 N CA 0.946 54.028 53.050 0.053 0.000 1.203 45 N CB -0.256 38.262 38.487 0.052 0.000 1.462 45 N HN 1.008 nan 8.380 nan 0.000 0.546 46 G N 0.778 109.603 108.800 0.043 0.000 2.566 46 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.280 46 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.280 46 G C -0.221 174.724 174.900 0.075 0.000 1.225 46 G CA -0.285 44.835 45.100 0.034 0.000 0.966 46 G HN 0.561 nan 8.290 nan 0.000 0.560 47 R N -0.121 120.407 120.500 0.047 0.000 2.473 47 R HA 0.512 4.852 4.340 -0.000 0.000 0.303 47 R C -0.067 176.201 176.300 -0.053 0.000 1.002 47 R CA -0.784 55.377 56.100 0.102 0.000 0.884 47 R CB 0.450 30.803 30.300 0.088 0.000 1.173 47 R HN 0.471 nan 8.270 nan 0.000 0.464 48 I N 6.956 127.320 120.570 -0.344 0.000 2.293 48 I HA 0.172 4.342 4.170 -0.000 0.000 0.280 48 I C -0.424 175.585 176.117 -0.180 0.000 1.075 48 I CA 0.235 61.271 61.300 -0.441 0.000 1.702 48 I CB -0.249 37.261 38.000 -0.817 0.000 1.477 48 I HN 0.374 nan 8.210 nan 0.000 0.733 49 L N 1.937 123.123 121.223 -0.062 0.000 2.403 49 L HA 0.421 4.761 4.340 -0.000 0.000 0.253 49 L C 0.097 176.960 176.870 -0.011 0.000 1.045 49 L CA -0.865 53.970 54.840 -0.008 0.000 0.845 49 L CB 1.727 43.808 42.059 0.036 0.000 1.447 49 L HN 0.103 nan 8.230 nan 0.000 0.411 50 E N 0.899 121.097 120.200 -0.002 0.000 2.372 50 E HA -0.232 4.118 4.350 -0.000 0.000 0.254 50 E C 0.603 177.197 176.600 -0.009 0.000 1.102 50 E CA 0.818 57.217 56.400 -0.003 0.000 0.740 50 E CB -1.499 28.201 29.700 0.001 0.000 1.292 50 E HN 0.759 nan 8.360 nan 0.000 0.394 51 N N -0.660 118.032 118.700 -0.012 0.000 1.792 51 N HA -0.299 4.441 4.740 -0.000 0.000 0.132 51 N C 0.818 176.316 175.510 -0.020 0.000 0.492 51 N CA 2.199 55.239 53.050 -0.016 0.000 0.834 51 N CB -0.420 38.061 38.487 -0.011 0.000 0.766 51 N HN 0.530 nan 8.380 nan 0.000 1.349 52 G N 0.174 108.965 108.800 -0.016 0.000 2.821 52 G HA2 0.336 4.296 3.960 -0.000 0.000 0.289 52 G HA3 0.336 4.296 3.960 -0.000 0.000 0.289 52 G C -0.351 174.538 174.900 -0.019 0.000 0.771 52 G CA 0.313 45.404 45.100 -0.015 0.000 1.908 52 G HN 0.607 nan 8.290 nan 0.000 0.539 53 E N -0.547 119.639 120.200 -0.024 0.000 6.574 53 E HA -0.250 4.100 4.350 -0.000 0.000 0.171 53 E C -0.093 176.483 176.600 -0.040 0.000 1.464 53 E CA 0.796 57.178 56.400 -0.030 0.000 2.498 53 E CB -0.853 28.833 29.700 -0.023 0.000 1.837 53 E HN 0.414 nan 8.360 nan 0.000 0.466 54 V N 1.387 121.274 119.914 -0.044 0.000 2.427 54 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 54 V C 0.285 176.361 176.094 -0.030 0.000 1.034 54 V CA -0.448 61.820 62.300 -0.054 0.000 0.893 54 V CB 1.205 32.987 31.823 -0.067 0.000 0.982 54 V HN 0.509 nan 8.190 nan 0.000 0.452 55 K N 5.624 126.011 120.400 -0.022 0.000 2.118 55 K HA 0.655 4.975 4.320 -0.000 0.000 0.254 55 K C -2.858 173.743 176.600 0.001 0.000 0.961 55 K CA -1.877 54.406 56.287 -0.007 0.000 0.876 55 K CB 1.934 34.433 32.500 -0.002 0.000 1.077 55 K HN 0.330 nan 8.250 nan 0.000 0.440 56 P HA 0.265 nan 4.420 nan 0.000 0.277 56 P C -0.417 176.893 177.300 0.017 0.000 1.271 56 P CA -0.555 62.551 63.100 0.010 0.000 0.795 56 P CB 0.728 32.433 31.700 0.008 0.000 1.101 57 L N -0.191 121.044 121.223 0.019 0.000 2.332 57 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 57 L C 1.071 177.951 176.870 0.018 0.000 1.016 57 L CA -0.355 54.497 54.840 0.021 0.000 0.809 57 L CB 0.861 42.934 42.059 0.023 0.000 1.280 57 L HN 0.242 nan 8.230 nan 0.000 0.447 58 D N -0.360 120.051 120.400 0.019 0.000 2.369 58 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 58 D C 0.049 176.360 176.300 0.019 0.000 1.077 58 D CA 0.147 54.158 54.000 0.017 0.000 0.842 58 D CB 0.583 41.394 40.800 0.017 0.000 0.947 58 D HN 0.238 nan 8.370 nan 0.000 0.509 59 V N -0.672 119.255 119.914 0.022 0.000 2.997 59 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 59 V C -0.088 176.018 176.094 0.019 0.000 1.066 59 V CA -0.681 61.633 62.300 0.024 0.000 1.039 59 V CB 1.715 33.556 31.823 0.031 0.000 1.081 59 V HN 0.013 nan 8.190 nan 0.000 0.467 60 K N 0.947 121.359 120.400 0.020 0.000 2.555 60 K HA 0.566 4.886 4.320 -0.000 0.000 0.279 60 K C -1.192 175.418 176.600 0.016 0.000 0.986 60 K CA -0.810 55.486 56.287 0.016 0.000 0.880 60 K CB 1.527 34.035 32.500 0.013 0.000 1.474 60 K HN 0.499 nan 8.250 nan 0.000 0.433 61 V N 1.090 121.012 119.914 0.013 0.000 2.673 61 V HA 0.237 4.357 4.120 -0.000 0.000 0.303 61 V C 1.544 177.646 176.094 0.013 0.000 1.046 61 V CA 1.783 64.090 62.300 0.012 0.000 1.126 61 V CB -0.028 31.800 31.823 0.009 0.000 0.934 61 V HN 1.126 nan 8.190 nan 0.000 0.487 62 G N 3.233 112.043 108.800 0.015 0.000 2.195 62 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 62 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 62 G C -0.043 174.868 174.900 0.018 0.000 0.984 62 G CA 0.076 45.185 45.100 0.015 0.000 0.633 62 G HN 0.687 nan 8.290 nan 0.000 0.525 63 D N 0.091 120.504 120.400 0.022 0.000 2.360 63 D HA 0.500 5.140 4.640 -0.000 0.000 0.242 63 D C 0.895 177.215 176.300 0.033 0.000 1.184 63 D CA 0.204 54.219 54.000 0.025 0.000 0.930 63 D CB 0.787 41.604 40.800 0.029 0.000 1.161 63 D HN 0.301 nan 8.370 nan 0.000 0.447 64 I N 1.483 122.071 120.570 0.031 0.000 2.390 64 I HA 0.146 4.316 4.170 -0.000 0.000 0.283 64 I C 0.009 176.148 176.117 0.037 0.000 1.016 64 I CA -0.898 60.424 61.300 0.037 0.000 1.151 64 I CB 1.227 39.240 38.000 0.022 0.000 1.293 64 I HN 0.049 nan 8.210 nan 0.000 0.458 65 V N 4.609 124.565 119.914 0.070 0.000 2.837 65 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 65 V C -0.101 176.012 176.094 0.033 0.000 1.059 65 V CA -0.688 61.659 62.300 0.078 0.000 1.004 65 V CB 2.087 33.992 31.823 0.136 0.000 1.045 65 V HN 0.469 nan 8.190 nan 0.000 0.465 66 I N 4.087 124.645 120.570 -0.020 0.000 2.354 66 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 66 I C -0.452 175.626 176.117 -0.066 0.000 0.989 66 I CA -0.206 60.995 61.300 -0.165 0.000 1.188 66 I CB 1.183 39.111 38.000 -0.120 0.000 1.342 66 I HN 0.821 nan 8.210 nan 0.000 0.457 67 F N 3.825 123.778 119.950 0.005 0.000 2.640 67 F HA 0.466 4.993 4.527 -0.000 0.000 0.324 67 F C -0.208 175.597 175.800 0.009 0.000 1.077 67 F CA -1.398 56.606 58.000 0.006 0.000 0.965 67 F CB 0.764 39.766 39.000 0.004 0.000 1.351 67 F HN 0.332 nan 8.300 nan 0.000 0.487 68 N N 1.313 120.183 118.700 0.284 0.000 2.431 68 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 68 N C -0.330 175.382 175.510 0.337 0.000 1.184 68 N CA 0.096 53.268 53.050 0.204 0.000 0.943 68 N CB 0.525 39.095 38.487 0.139 0.000 1.080 68 N HN 0.844 nan 8.380 nan 0.000 0.477 69 D N 3.066 123.607 120.400 0.234 0.000 2.494 69 D HA 0.167 4.807 4.640 -0.000 0.000 0.249 69 D C 0.484 176.890 176.300 0.177 0.000 1.223 69 D CA -0.060 54.098 54.000 0.262 0.000 0.865 69 D CB -0.326 40.551 40.800 0.129 0.000 0.974 69 D HN 0.664 nan 8.370 nan 0.000 0.491 70 G N -1.168 107.730 108.800 0.164 0.000 3.119 70 G HA2 0.061 4.021 3.960 -0.000 0.000 0.206 70 G HA3 0.061 4.021 3.960 -0.000 0.000 0.206 70 G C 0.224 175.223 174.900 0.166 0.000 1.313 70 G CA -0.559 44.628 45.100 0.145 0.000 1.010 70 G HN 0.158 nan 8.290 nan 0.000 0.578 71 Y N 1.074 121.388 120.300 0.023 0.000 2.365 71 Y HA -0.089 4.461 4.550 0.000 0.000 0.287 71 Y C 2.480 178.378 175.900 -0.003 0.000 1.162 71 Y CA 1.905 60.010 58.100 0.008 0.000 1.260 71 Y CB -0.255 38.210 38.460 0.007 0.000 0.976 71 Y HN 0.365 nan 8.280 nan 0.000 0.548 72 G N -0.670 108.151 108.800 0.034 0.000 2.448 72 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 72 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 72 G C 0.283 175.115 174.900 -0.113 0.000 1.135 72 G CA 0.558 45.619 45.100 -0.066 0.000 0.784 72 G HN 0.128 nan 8.290 nan 0.000 0.543 73 V N 2.578 122.439 119.914 -0.087 0.000 2.427 73 V HA 0.270 4.390 4.120 -0.000 0.000 0.268 73 V C -0.164 175.856 176.094 -0.123 0.000 1.046 73 V CA -0.527 61.689 62.300 -0.140 0.000 0.970 73 V CB 0.990 32.735 31.823 -0.131 0.000 1.001 73 V HN 0.144 nan 8.190 nan 0.000 0.476 74 K N 2.858 123.174 120.400 -0.141 0.000 2.210 74 K HA 0.765 5.085 4.320 -0.000 0.000 0.236 74 K C -0.191 176.350 176.600 -0.098 0.000 1.016 74 K CA -0.645 55.574 56.287 -0.114 0.000 0.913 74 K CB 1.796 34.224 32.500 -0.119 0.000 1.141 74 K HN 0.541 nan 8.250 nan 0.000 0.462 75 S N -0.262 115.395 115.700 -0.072 0.000 2.661 75 S HA 0.569 5.039 4.470 -0.000 0.000 0.285 75 S C -1.620 172.951 174.600 -0.048 0.000 1.138 75 S CA -0.585 57.580 58.200 -0.059 0.000 0.855 75 S CB 1.263 64.439 63.200 -0.040 0.000 1.136 75 S HN 0.459 nan 8.310 nan 0.000 0.484 76 E N 1.109 121.285 120.200 -0.040 0.000 2.363 76 E HA 0.348 4.698 4.350 -0.000 0.000 0.281 76 E C -1.829 174.757 176.600 -0.025 0.000 0.953 76 E CA -0.643 55.737 56.400 -0.033 0.000 0.778 76 E CB 2.061 31.738 29.700 -0.038 0.000 1.220 76 E HN 0.371 nan 8.360 nan 0.000 0.431 77 K N 2.177 122.565 120.400 -0.019 0.000 2.394 77 K HA 0.597 4.917 4.320 -0.000 0.000 0.260 77 K C -1.337 175.256 176.600 -0.012 0.000 0.967 77 K CA -0.355 55.924 56.287 -0.014 0.000 0.855 77 K CB 0.528 33.021 32.500 -0.011 0.000 1.101 77 K HN 0.362 nan 8.250 nan 0.000 0.433 78 I N 3.417 123.981 120.570 -0.010 0.000 2.534 78 I HA 0.250 4.420 4.170 -0.000 0.000 0.288 78 I C -0.474 175.640 176.117 -0.005 0.000 1.077 78 I CA -0.338 60.957 61.300 -0.008 0.000 1.051 78 I CB 2.223 40.218 38.000 -0.009 0.000 1.234 78 I HN 0.707 nan 8.210 nan 0.000 0.425 79 D N 4.197 124.595 120.400 -0.004 0.000 3.039 79 D HA -0.284 4.356 4.640 -0.000 0.000 0.222 79 D C 0.874 177.173 176.300 -0.002 0.000 1.179 79 D CA 1.340 55.339 54.000 -0.003 0.000 0.880 79 D CB -0.698 40.101 40.800 -0.002 0.000 1.115 79 D HN 0.949 nan 8.370 nan 0.000 0.416 80 N N -0.825 117.874 118.700 -0.003 0.000 2.965 80 N HA -0.213 4.527 4.740 -0.000 0.000 0.232 80 N C -0.372 175.137 175.510 -0.001 0.000 0.913 80 N CA 1.467 54.516 53.050 -0.002 0.000 0.981 80 N CB -0.438 38.049 38.487 -0.001 0.000 1.077 80 N HN 0.370 nan 8.380 nan 0.000 0.589 81 E N 1.332 121.531 120.200 -0.001 0.000 2.349 81 E HA 0.215 4.565 4.350 -0.000 0.000 0.265 81 E C -0.023 176.575 176.600 -0.004 0.000 1.064 81 E CA -0.029 56.371 56.400 -0.001 0.000 0.886 81 E CB 0.504 30.204 29.700 0.000 0.000 1.036 81 E HN 0.063 nan 8.360 nan 0.000 0.413 82 E N 1.126 121.324 120.200 -0.003 0.000 2.259 82 E HA 0.175 4.525 4.350 -0.000 0.000 0.281 82 E C -0.603 175.989 176.600 -0.013 0.000 1.037 82 E CA -0.412 55.983 56.400 -0.008 0.000 0.854 82 E CB 1.062 30.760 29.700 -0.004 0.000 1.051 82 E HN 0.308 nan 8.360 nan 0.000 0.409 83 V N 1.802 121.702 119.914 -0.023 0.000 2.370 83 V HA 0.500 4.620 4.120 -0.000 0.000 0.283 83 V C -0.261 175.800 176.094 -0.055 0.000 1.023 83 V CA -0.855 61.425 62.300 -0.033 0.000 0.857 83 V CB 0.686 32.490 31.823 -0.030 0.000 0.985 83 V HN 0.455 nan 8.190 nan 0.000 0.443 84 L N 6.275 127.452 121.223 -0.077 0.000 2.309 84 L HA 0.668 5.008 4.340 -0.000 0.000 0.282 84 L C -0.268 176.501 176.870 -0.169 0.000 1.036 84 L CA -0.338 54.426 54.840 -0.127 0.000 0.806 84 L CB 1.705 43.674 42.059 -0.151 0.000 1.220 84 L HN 0.595 nan 8.230 nan 0.000 0.429 85 I N 4.721 125.184 120.570 -0.178 0.000 2.533 85 I HA 0.521 4.691 4.170 -0.000 0.000 0.290 85 I C -0.298 175.705 176.117 -0.191 0.000 1.056 85 I CA -0.563 60.640 61.300 -0.162 0.000 1.057 85 I CB 1.892 39.822 38.000 -0.117 0.000 1.240 85 I HN 0.584 nan 8.210 nan 0.000 0.423 86 M N 3.346 122.836 119.600 -0.184 0.000 2.779 86 M HA 0.601 5.081 4.480 -0.000 0.000 0.277 86 M C -0.770 175.467 176.300 -0.105 0.000 1.284 86 M CA -0.639 54.567 55.300 -0.157 0.000 0.801 86 M CB 1.591 34.073 32.600 -0.197 0.000 1.712 86 M HN 0.497 nan 8.290 nan 0.000 0.453 87 S N -0.726 114.929 115.700 -0.076 0.000 2.646 87 S HA 0.316 4.786 4.470 -0.000 0.000 0.276 87 S C 0.696 175.284 174.600 -0.021 0.000 1.222 87 S CA -0.036 58.135 58.200 -0.049 0.000 1.014 87 S CB 1.799 64.974 63.200 -0.042 0.000 0.991 87 S HN 0.841 nan 8.310 nan 0.000 0.533 88 E N 1.215 121.411 120.200 -0.006 0.000 2.118 88 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 88 E C 1.446 178.060 176.600 0.023 0.000 0.992 88 E CA 1.292 57.700 56.400 0.014 0.000 0.804 88 E CB -0.312 29.399 29.700 0.018 0.000 0.741 88 E HN 0.736 nan 8.360 nan 0.000 0.458 89 S N 0.881 116.592 115.700 0.017 0.000 2.528 89 S HA -0.109 4.361 4.470 -0.000 0.000 0.244 89 S C 0.660 175.279 174.600 0.033 0.000 0.982 89 S CA 0.951 59.165 58.200 0.023 0.000 0.953 89 S CB -0.043 63.167 63.200 0.017 0.000 0.754 89 S HN 0.336 nan 8.310 nan 0.000 0.529 90 D N 0.352 120.775 120.400 0.037 0.000 2.379 90 D HA 0.227 4.867 4.640 -0.000 0.000 0.208 90 D C 0.317 176.682 176.300 0.108 0.000 1.065 90 D CA 0.105 54.143 54.000 0.063 0.000 0.848 90 D CB 0.405 41.230 40.800 0.041 0.000 0.949 90 D HN 0.374 nan 8.370 nan 0.000 0.509 91 I N 1.278 121.905 120.570 0.094 0.000 2.396 91 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 91 I C 1.310 177.476 176.117 0.081 0.000 0.999 91 I CA -0.367 61.005 61.300 0.121 0.000 1.310 91 I CB 1.937 39.996 38.000 0.099 0.000 1.404 91 I HN -0.278 nan 8.210 nan 0.000 0.496 92 L N 4.975 126.241 121.223 0.072 0.000 2.433 92 L HA 0.526 4.866 4.340 -0.000 0.000 0.200 92 L C 0.624 177.508 176.870 0.022 0.000 1.059 92 L CA 0.195 55.057 54.840 0.036 0.000 0.835 92 L CB 0.140 42.209 42.059 0.017 0.000 1.076 92 L HN 0.751 nan 8.230 nan 0.000 0.481 93 A N -0.857 121.975 122.820 0.019 0.000 2.567 93 A HA 0.627 4.947 4.320 -0.000 0.000 0.291 93 A C -0.898 176.692 177.584 0.010 0.000 1.048 93 A CA -0.611 51.432 52.037 0.009 0.000 0.661 93 A CB 0.831 19.828 19.000 -0.005 0.000 1.288 93 A HN 0.007 nan 8.150 nan 0.000 0.424 94 I N -0.808 119.767 120.570 0.008 0.000 5.097 94 I HA 0.929 5.099 4.170 -0.000 0.000 0.154 94 I C 0.514 176.630 176.117 -0.002 0.000 0.739 94 I CA -0.100 61.203 61.300 0.005 0.000 2.375 94 I CB 0.634 38.641 38.000 0.012 0.000 1.300 94 I HN 1.226 nan 8.210 nan 0.000 0.462 95 V N 0.000 119.913 119.914 -0.001 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