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 1ecm_1_B DATA FIRST_RESID 6 DATA SEQUENCE PLLALREKIS ALDEKLLALL AERRELAVEV GKAKLLSHRP VRDIDRERDL DATA SEQUENCE LERLITLGKA HHLDAHYITR LFQLIIEDSV LTQQALLQQH LNKIN 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.300 177.300 -0.000 0.000 1.155 6 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 6 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 7 L N 0.912 122.134 121.223 -0.000 0.000 2.056 7 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 7 L C 2.454 179.324 176.870 0.000 0.000 1.078 7 L CA 1.561 56.401 54.840 -0.001 0.000 0.749 7 L CB -0.680 41.379 42.059 -0.001 0.000 0.901 7 L HN 0.020 nan 8.230 nan 0.000 0.433 8 L N -1.298 119.925 121.223 0.000 0.000 2.131 8 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 8 L C 2.602 179.472 176.870 0.001 0.000 1.092 8 L CA 1.043 55.883 54.840 0.000 0.000 0.759 8 L CB -0.917 41.142 42.059 0.000 0.000 0.903 8 L HN 0.337 nan 8.230 nan 0.000 0.435 9 A N 0.340 123.160 122.820 0.001 0.000 1.873 9 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 9 A C 2.242 179.827 177.584 0.002 0.000 1.186 9 A CA 1.332 53.370 52.037 0.002 0.000 0.616 9 A CB -0.612 18.389 19.000 0.002 0.000 0.823 9 A HN 0.337 nan 8.150 nan 0.000 0.442 10 L N -1.018 120.206 121.223 0.002 0.000 2.056 10 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 10 L C 2.817 179.689 176.870 0.003 0.000 1.078 10 L CA 1.227 56.069 54.840 0.003 0.000 0.749 10 L CB -0.450 41.610 42.059 0.002 0.000 0.901 10 L HN 0.335 nan 8.230 nan 0.000 0.433 11 R N -0.108 120.393 120.500 0.002 0.000 2.120 11 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 11 R C 2.086 178.387 176.300 0.002 0.000 1.123 11 R CA 1.310 57.412 56.100 0.002 0.000 0.975 11 R CB -0.222 30.078 30.300 0.001 0.000 0.866 11 R HN 0.411 nan 8.270 nan 0.000 0.446 12 E N 0.873 121.074 120.200 0.002 0.000 2.152 12 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 12 E C 1.505 178.107 176.600 0.003 0.000 0.983 12 E CA 1.018 57.420 56.400 0.002 0.000 0.818 12 E CB 0.288 29.989 29.700 0.002 0.000 0.758 12 E HN 0.238 nan 8.360 nan 0.000 0.467 13 K N 0.051 120.453 120.400 0.004 0.000 2.076 13 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 13 K C 2.115 178.718 176.600 0.006 0.000 1.051 13 K CA 0.925 57.215 56.287 0.005 0.000 0.949 13 K CB -0.011 32.492 32.500 0.006 0.000 0.726 13 K HN 0.151 nan 8.250 nan 0.000 0.443 14 I N 1.223 121.796 120.570 0.006 0.000 2.163 14 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 14 I C 2.112 178.232 176.117 0.005 0.000 1.085 14 I CA 1.247 62.551 61.300 0.006 0.000 1.347 14 I CB -0.221 37.783 38.000 0.006 0.000 1.044 14 I HN 0.078 nan 8.210 nan 0.000 0.408 15 S N 0.534 116.236 115.700 0.003 0.000 2.399 15 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 15 S C 2.128 176.728 174.600 0.002 0.000 1.022 15 S CA 1.234 59.435 58.200 0.002 0.000 0.983 15 S CB -0.249 62.952 63.200 0.001 0.000 0.803 15 S HN 0.557 nan 8.310 nan 0.000 0.480 16 A N 1.166 123.987 122.820 0.002 0.000 1.898 16 A HA 0.131 4.451 4.320 -0.000 0.000 0.214 16 A C 2.074 179.659 177.584 0.002 0.000 1.183 16 A CA 0.848 52.886 52.037 0.002 0.000 0.622 16 A CB -0.607 18.395 19.000 0.003 0.000 0.824 16 A HN 0.464 nan 8.150 nan 0.000 0.444 17 L N -0.442 120.784 121.223 0.004 0.000 2.046 17 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 17 L C 1.781 178.652 176.870 0.002 0.000 1.077 17 L CA 2.116 56.958 54.840 0.004 0.000 0.747 17 L CB -0.403 41.661 42.059 0.007 0.000 0.896 17 L HN 0.285 nan 8.230 nan 0.000 0.432 18 D N -0.108 120.293 120.400 0.002 0.000 2.144 18 D HA -0.225 4.414 4.640 -0.000 0.000 0.199 18 D C 2.072 178.369 176.300 -0.005 0.000 0.984 18 D CA 1.233 55.233 54.000 -0.001 0.000 0.834 18 D CB -0.011 40.789 40.800 -0.000 0.000 0.955 18 D HN 0.490 nan 8.370 nan 0.000 0.465 19 E N 0.300 120.498 120.200 -0.003 0.000 2.150 19 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 19 E C 1.892 178.489 176.600 -0.005 0.000 0.985 19 E CA 0.715 57.113 56.400 -0.004 0.000 0.814 19 E CB 0.190 29.888 29.700 -0.003 0.000 0.752 19 E HN 0.229 nan 8.360 nan 0.000 0.466 20 K N 0.268 120.666 120.400 -0.004 0.000 2.057 20 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 20 K C 2.220 178.815 176.600 -0.007 0.000 1.050 20 K CA 0.655 56.940 56.287 -0.004 0.000 0.935 20 K CB -0.026 32.473 32.500 -0.001 0.000 0.715 20 K HN 0.129 nan 8.250 nan 0.000 0.439 21 L N 0.689 121.906 121.223 -0.010 0.000 2.017 21 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 21 L C 2.403 179.259 176.870 -0.024 0.000 1.073 21 L CA 0.723 55.551 54.840 -0.019 0.000 0.745 21 L CB -0.349 41.697 42.059 -0.022 0.000 0.894 21 L HN 0.171 nan 8.230 nan 0.000 0.432 22 L N -0.021 121.190 121.223 -0.020 0.000 2.012 22 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 22 L C 2.668 179.527 176.870 -0.018 0.000 1.073 22 L CA 2.124 56.952 54.840 -0.020 0.000 0.748 22 L CB -0.767 41.282 42.059 -0.015 0.000 0.891 22 L HN 0.201 nan 8.230 nan 0.000 0.431 23 A N -0.903 121.910 122.820 -0.012 0.000 1.908 23 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 23 A C 2.273 179.852 177.584 -0.009 0.000 1.181 23 A CA 2.001 54.032 52.037 -0.009 0.000 0.627 23 A CB -0.875 18.121 19.000 -0.006 0.000 0.818 23 A HN 0.475 nan 8.150 nan 0.000 0.445 24 L N -0.652 120.565 121.223 -0.010 0.000 2.083 24 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 24 L C 2.510 179.373 176.870 -0.013 0.000 1.083 24 L CA 0.948 55.784 54.840 -0.007 0.000 0.752 24 L CB -0.512 41.545 42.059 -0.004 0.000 0.899 24 L HN 0.383 nan 8.230 nan 0.000 0.433 25 L N -0.563 120.644 121.223 -0.026 0.000 2.131 25 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 25 L C 2.840 179.694 176.870 -0.025 0.000 1.092 25 L CA 1.036 55.853 54.840 -0.037 0.000 0.759 25 L CB -0.718 41.310 42.059 -0.051 0.000 0.903 25 L HN 0.248 nan 8.230 nan 0.000 0.435 26 A N -0.231 122.578 122.820 -0.019 0.000 1.872 26 A HA -0.224 4.096 4.320 -0.000 0.000 0.214 26 A C 2.257 179.835 177.584 -0.010 0.000 1.187 26 A CA 1.535 53.563 52.037 -0.014 0.000 0.614 26 A CB -0.448 18.546 19.000 -0.011 0.000 0.826 26 A HN 0.402 nan 8.150 nan 0.000 0.442 27 E N -0.516 119.680 120.200 -0.007 0.000 2.085 27 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 27 E C 2.292 178.891 176.600 -0.001 0.000 0.994 27 E CA 1.148 57.546 56.400 -0.003 0.000 0.801 27 E CB -0.122 29.578 29.700 -0.000 0.000 0.743 27 E HN 0.540 nan 8.360 nan 0.000 0.453 28 R N 0.353 120.854 120.500 0.000 0.000 2.148 28 R HA -0.107 4.233 4.340 -0.000 0.000 0.227 28 R C 2.417 178.717 176.300 0.000 0.000 1.103 28 R CA 1.107 57.211 56.100 0.006 0.000 0.983 28 R CB -0.041 30.267 30.300 0.013 0.000 0.874 28 R HN 0.039 nan 8.270 nan 0.000 0.451 29 R N 0.443 120.939 120.500 -0.007 0.000 2.090 29 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 29 R C 1.644 177.939 176.300 -0.007 0.000 1.110 29 R CA 1.406 57.501 56.100 -0.009 0.000 0.973 29 R CB 0.078 30.370 30.300 -0.013 0.000 0.869 29 R HN 0.299 nan 8.270 nan 0.000 0.440 30 E N 0.384 120.580 120.200 -0.007 0.000 2.077 30 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 30 E C 2.013 178.609 176.600 -0.007 0.000 0.989 30 E CA 1.168 57.564 56.400 -0.007 0.000 0.800 30 E CB -0.025 29.672 29.700 -0.006 0.000 0.746 30 E HN 0.334 nan 8.360 nan 0.000 0.452 31 L N 0.430 121.650 121.223 -0.004 0.000 2.083 31 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 31 L C 2.519 179.385 176.870 -0.006 0.000 1.083 31 L CA 0.885 55.723 54.840 -0.004 0.000 0.752 31 L CB -0.383 41.677 42.059 0.002 0.000 0.899 31 L HN 0.154 nan 8.230 nan 0.000 0.433 32 A N -0.603 122.214 122.820 -0.004 0.000 1.969 32 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 32 A C 2.321 179.897 177.584 -0.013 0.000 1.169 32 A CA 1.368 53.401 52.037 -0.006 0.000 0.635 32 A CB -0.587 18.411 19.000 -0.004 0.000 0.810 32 A HN 0.191 nan 8.150 nan 0.000 0.445 33 V N 0.155 120.061 119.914 -0.014 0.000 2.307 33 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 33 V C 2.579 178.659 176.094 -0.024 0.000 1.045 33 V CA 2.039 64.329 62.300 -0.018 0.000 1.024 33 V CB -0.628 31.187 31.823 -0.014 0.000 0.651 33 V HN 0.487 nan 8.190 nan 0.000 0.449 34 E N 0.097 120.285 120.200 -0.020 0.000 2.085 34 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 34 E C 2.309 178.892 176.600 -0.029 0.000 0.994 34 E CA 1.234 57.620 56.400 -0.023 0.000 0.801 34 E CB -0.656 29.034 29.700 -0.017 0.000 0.743 34 E HN 0.447 nan 8.360 nan 0.000 0.453 35 V N 0.902 120.802 119.914 -0.025 0.000 2.407 35 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 35 V C 2.344 178.415 176.094 -0.039 0.000 1.055 35 V CA 1.997 64.281 62.300 -0.027 0.000 1.049 35 V CB -0.998 30.814 31.823 -0.018 0.000 0.662 35 V HN 0.351 nan 8.190 nan 0.000 0.455 36 G N -0.398 108.378 108.800 -0.040 0.000 2.418 36 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.217 36 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.217 36 G C 1.646 176.496 174.900 -0.083 0.000 1.158 36 G CA 0.792 45.859 45.100 -0.056 0.000 0.771 36 G HN 0.476 nan 8.290 nan 0.000 0.545 37 K N 0.641 120.997 120.400 -0.074 0.000 2.032 37 K HA -0.010 4.309 4.320 -0.000 0.000 0.209 37 K C 2.923 179.464 176.600 -0.099 0.000 1.048 37 K CA 1.128 57.362 56.287 -0.089 0.000 0.927 37 K CB -0.292 32.172 32.500 -0.060 0.000 0.712 37 K HN 0.255 nan 8.250 nan 0.000 0.441 38 A N 1.788 124.562 122.820 -0.075 0.000 2.024 38 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 38 A C 1.825 179.354 177.584 -0.092 0.000 1.164 38 A CA 1.513 53.506 52.037 -0.073 0.000 0.643 38 A CB -0.272 18.698 19.000 -0.049 0.000 0.806 38 A HN 0.223 nan 8.150 nan 0.000 0.451 39 K N -0.515 119.828 120.400 -0.093 0.000 2.228 39 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 39 K C 1.700 178.209 176.600 -0.151 0.000 1.051 39 K CA 0.826 57.056 56.287 -0.095 0.000 0.960 39 K CB -0.239 32.219 32.500 -0.069 0.000 0.743 39 K HN 0.475 nan 8.250 nan 0.000 0.458 40 L N 0.848 121.951 121.223 -0.199 0.000 2.056 40 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 40 L C 2.223 178.877 176.870 -0.360 0.000 1.078 40 L CA 1.075 55.743 54.840 -0.287 0.000 0.749 40 L CB -0.498 41.335 42.059 -0.377 0.000 0.901 40 L HN 0.151 nan 8.230 nan 0.000 0.433 41 L N -0.921 120.129 121.223 -0.289 0.000 2.027 41 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 41 L C 2.506 179.112 176.870 -0.439 0.000 1.074 41 L CA 1.189 55.843 54.840 -0.310 0.000 0.745 41 L CB -0.659 41.309 42.059 -0.152 0.000 0.898 41 L HN 0.169 nan 8.230 nan 0.000 0.433 42 S N -1.940 113.605 115.700 -0.260 0.000 2.555 42 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 42 S C 0.381 174.950 174.600 -0.053 0.000 0.978 42 S CA 0.070 58.200 58.200 -0.116 0.000 0.934 42 S CB -0.314 62.857 63.200 -0.049 0.000 0.766 42 S HN 0.419 nan 8.310 nan 0.000 0.533 43 H N 0.317 119.379 119.070 -0.013 0.000 2.903 43 H HA -0.115 4.441 4.556 -0.000 0.000 0.285 43 H C -0.005 175.320 175.328 -0.005 0.000 1.231 43 H CA 0.754 56.799 56.048 -0.004 0.000 1.135 43 H CB -1.790 27.975 29.762 0.006 0.000 1.328 43 H HN 0.499 nan 8.280 nan 0.000 0.388 44 R N 0.815 121.334 120.500 0.031 0.000 2.536 44 R HA 0.447 4.787 4.340 -0.000 0.000 0.279 44 R C -2.191 174.115 176.300 0.010 0.000 1.001 44 R CA -1.643 54.472 56.100 0.025 0.000 1.027 44 R CB 0.742 31.046 30.300 0.005 0.000 1.096 44 R HN -0.039 nan 8.270 nan 0.000 0.502 45 P HA 0.052 nan 4.420 nan 0.000 0.276 45 P C 0.687 177.987 177.300 -0.001 0.000 1.244 45 P CA -0.458 62.648 63.100 0.010 0.000 0.801 45 P CB 0.716 32.425 31.700 0.016 0.000 1.006 46 V N 0.368 120.280 119.914 -0.002 0.000 2.233 46 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 46 V C 1.345 177.438 176.094 -0.002 0.000 1.050 46 V CA 1.664 63.961 62.300 -0.006 0.000 1.010 46 V CB -0.733 31.087 31.823 -0.004 0.000 0.637 46 V HN 0.529 nan 8.190 nan 0.000 0.444 47 R N 1.026 121.528 120.500 0.003 0.000 2.438 47 R HA 0.229 4.569 4.340 -0.000 0.000 0.287 47 R C -0.683 175.619 176.300 0.004 0.000 1.077 47 R CA 0.177 56.280 56.100 0.005 0.000 1.034 47 R CB 0.383 30.688 30.300 0.007 0.000 0.993 47 R HN 0.331 nan 8.270 nan 0.000 0.459 48 D N 5.024 125.427 120.400 0.004 0.000 2.330 48 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 48 D C 0.689 176.991 176.300 0.002 0.000 1.306 48 D CA -0.424 53.577 54.000 0.002 0.000 0.956 48 D CB 0.555 41.355 40.800 -0.000 0.000 1.261 48 D HN 0.356 nan 8.370 nan 0.000 0.544 49 I N 1.897 122.469 120.570 0.003 0.000 2.264 49 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 49 I C 1.345 177.461 176.117 -0.001 0.000 1.111 49 I CA 1.051 62.353 61.300 0.003 0.000 1.382 49 I CB -0.662 37.340 38.000 0.004 0.000 1.060 49 I HN 0.366 nan 8.210 nan 0.000 0.418 50 D N 0.461 120.860 120.400 -0.003 0.000 2.092 50 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 50 D C 2.298 178.592 176.300 -0.010 0.000 0.994 50 D CA 1.305 55.301 54.000 -0.006 0.000 0.828 50 D CB -0.202 40.594 40.800 -0.005 0.000 0.963 50 D HN 0.114 nan 8.370 nan 0.000 0.450 51 R N 1.359 121.854 120.500 -0.009 0.000 2.091 51 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 51 R C 1.766 178.057 176.300 -0.015 0.000 1.136 51 R CA 1.605 57.697 56.100 -0.012 0.000 0.959 51 R CB -0.482 29.813 30.300 -0.009 0.000 0.856 51 R HN 0.253 nan 8.270 nan 0.000 0.437 52 E N -0.527 119.668 120.200 -0.008 0.000 2.110 52 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 52 E C 2.014 178.603 176.600 -0.018 0.000 0.988 52 E CA 1.277 57.673 56.400 -0.006 0.000 0.804 52 E CB -0.172 29.532 29.700 0.007 0.000 0.745 52 E HN 0.206 nan 8.360 nan 0.000 0.458 53 R N 1.597 122.087 120.500 -0.016 0.000 2.073 53 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 53 R C 1.576 177.855 176.300 -0.035 0.000 1.134 53 R CA 2.034 58.121 56.100 -0.022 0.000 0.952 53 R CB -0.327 29.964 30.300 -0.015 0.000 0.850 53 R HN 0.051 nan 8.270 nan 0.000 0.433 54 D N 0.626 121.006 120.400 -0.034 0.000 2.084 54 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 54 D C 1.964 178.227 176.300 -0.062 0.000 0.990 54 D CA 1.526 55.501 54.000 -0.042 0.000 0.826 54 D CB -0.490 40.290 40.800 -0.033 0.000 0.971 54 D HN 0.311 nan 8.370 nan 0.000 0.453 55 L N 0.220 121.404 121.223 -0.066 0.000 2.043 55 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 55 L C 2.190 178.967 176.870 -0.154 0.000 1.075 55 L CA 1.233 56.012 54.840 -0.100 0.000 0.752 55 L CB -0.120 41.892 42.059 -0.079 0.000 0.891 55 L HN 0.012 nan 8.230 nan 0.000 0.432 56 L N 0.182 121.330 121.223 -0.125 0.000 2.109 56 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 56 L C 2.449 179.241 176.870 -0.130 0.000 1.086 56 L CA 1.675 56.427 54.840 -0.146 0.000 0.760 56 L CB -0.584 41.426 42.059 -0.081 0.000 0.910 56 L HN 0.298 nan 8.230 nan 0.000 0.437 57 E N -0.987 119.157 120.200 -0.094 0.000 2.110 57 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 57 E C 2.265 178.811 176.600 -0.090 0.000 0.988 57 E CA 0.929 57.281 56.400 -0.081 0.000 0.804 57 E CB -0.094 29.571 29.700 -0.059 0.000 0.745 57 E HN 0.360 nan 8.360 nan 0.000 0.458 58 R N 0.913 121.354 120.500 -0.099 0.000 2.073 58 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 58 R C 2.340 178.568 176.300 -0.121 0.000 1.134 58 R CA 1.009 57.051 56.100 -0.097 0.000 0.952 58 R CB -0.187 30.056 30.300 -0.095 0.000 0.850 58 R HN 0.152 nan 8.270 nan 0.000 0.433 59 L N 0.442 121.553 121.223 -0.186 0.000 2.083 59 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 59 L C 2.450 179.230 176.870 -0.150 0.000 1.083 59 L CA 1.152 55.849 54.840 -0.238 0.000 0.752 59 L CB -0.322 41.443 42.059 -0.490 0.000 0.899 59 L HN 0.276 nan 8.230 nan 0.000 0.433 60 I N -0.656 119.838 120.570 -0.127 0.000 2.315 60 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 60 I C 2.459 178.540 176.117 -0.060 0.000 1.117 60 I CA 1.303 62.554 61.300 -0.082 0.000 1.404 60 I CB -0.388 37.561 38.000 -0.085 0.000 1.071 60 I HN 0.258 nan 8.210 nan 0.000 0.419 61 T N 1.274 115.789 114.554 -0.066 0.000 2.737 61 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 61 T C 1.941 176.604 174.700 -0.061 0.000 1.038 61 T CA 1.220 63.284 62.100 -0.059 0.000 1.144 61 T CB -0.306 68.527 68.868 -0.059 0.000 0.866 61 T HN 0.227 nan 8.240 nan 0.000 0.434 62 L N 0.748 121.939 121.223 -0.053 0.000 2.093 62 L HA 0.053 4.392 4.340 -0.000 0.000 0.208 62 L C 3.015 179.900 176.870 0.024 0.000 1.085 62 L CA 1.146 55.965 54.840 -0.036 0.000 0.755 62 L CB -0.932 41.126 42.059 -0.002 0.000 0.904 62 L HN 0.356 nan 8.230 nan 0.000 0.435 63 G N -0.143 108.692 108.800 0.058 0.000 2.442 63 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 63 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 63 G C 1.676 176.613 174.900 0.061 0.000 1.141 63 G CA 0.660 45.843 45.100 0.137 0.000 0.763 63 G HN 0.256 nan 8.290 nan 0.000 0.554 64 K N 0.350 120.732 120.400 -0.030 0.000 2.074 64 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 64 K C 2.832 179.288 176.600 -0.239 0.000 1.048 64 K CA 1.202 57.434 56.287 -0.091 0.000 0.926 64 K CB -0.250 32.203 32.500 -0.077 0.000 0.713 64 K HN 0.254 nan 8.250 nan 0.000 0.444 65 A N 0.436 123.090 122.820 -0.276 0.000 1.972 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 65 A C 1.350 178.594 177.584 -0.566 0.000 1.169 65 A CA 1.347 53.132 52.037 -0.421 0.000 0.635 65 A CB -0.552 18.203 19.000 -0.408 0.000 0.810 65 A HN 0.386 nan 8.150 nan 0.000 0.446 66 H N -2.015 116.922 119.070 -0.221 0.000 2.526 66 H HA 0.142 4.698 4.556 0.000 0.000 0.274 66 H C -0.099 175.227 175.328 -0.004 0.000 0.999 66 H CA 0.737 56.741 56.048 -0.073 0.000 1.157 66 H CB -0.075 29.702 29.762 0.025 0.000 1.407 66 H HN 0.828 nan 8.280 nan 0.000 0.568 67 H N -1.341 117.807 119.070 0.129 0.000 3.109 67 H HA -0.125 4.430 4.556 -0.000 0.000 0.245 67 H C -0.155 175.246 175.328 0.123 0.000 1.187 67 H CA 0.303 56.410 56.048 0.098 0.000 1.136 67 H CB -2.099 27.707 29.762 0.074 0.000 1.243 67 H HN 0.256 nan 8.280 nan 0.000 0.328 68 L N 3.113 124.452 121.223 0.193 0.000 2.319 68 L HA 0.158 4.497 4.340 -0.000 0.000 0.280 68 L C 0.856 177.837 176.870 0.184 0.000 1.099 68 L CA -0.346 54.632 54.840 0.230 0.000 0.828 68 L CB 0.510 42.708 42.059 0.231 0.000 1.150 68 L HN 0.267 nan 8.230 nan 0.000 0.442 69 D N 2.846 123.374 120.400 0.213 0.000 2.339 69 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 69 D C 0.786 177.174 176.300 0.146 0.000 1.115 69 D CA -0.268 53.830 54.000 0.163 0.000 0.917 69 D CB 1.863 42.760 40.800 0.161 0.000 1.192 69 D HN 0.546 nan 8.370 nan 0.000 0.428 70 A N 2.258 125.109 122.820 0.052 0.000 1.892 70 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 70 A C 1.880 179.408 177.584 -0.093 0.000 1.188 70 A CA 1.672 53.673 52.037 -0.060 0.000 0.631 70 A CB -1.195 17.707 19.000 -0.163 0.000 0.822 70 A HN 0.786 nan 8.150 nan 0.000 0.447 71 H N -3.337 115.795 119.070 0.103 0.000 2.423 71 H HA -0.084 4.472 4.556 -0.000 0.000 0.297 71 H C 1.903 177.332 175.328 0.167 0.000 1.075 71 H CA 1.777 57.890 56.048 0.109 0.000 1.342 71 H CB -0.170 29.645 29.762 0.090 0.000 1.395 71 H HN 0.658 nan 8.280 nan 0.000 0.530 72 Y N 1.048 121.433 120.300 0.141 0.000 2.163 72 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 72 Y C 2.044 178.009 175.900 0.108 0.000 1.136 72 Y CA 1.211 59.374 58.100 0.106 0.000 1.147 72 Y CB -0.656 37.856 38.460 0.088 0.000 0.987 72 Y HN 0.118 nan 8.280 nan 0.000 0.509 73 I N -0.476 120.095 120.570 0.002 0.000 2.208 73 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 73 I C 2.160 178.320 176.117 0.072 0.000 1.097 73 I CA 1.917 63.197 61.300 -0.033 0.000 1.363 73 I CB -0.652 37.350 38.000 0.004 0.000 1.051 73 I HN 0.219 nan 8.210 nan 0.000 0.413 74 T N 0.362 114.947 114.554 0.051 0.000 2.737 74 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 74 T C 1.993 176.742 174.700 0.082 0.000 1.038 74 T CA 1.163 63.302 62.100 0.066 0.000 1.144 74 T CB -0.249 68.635 68.868 0.027 0.000 0.866 74 T HN 0.308 nan 8.240 nan 0.000 0.434 75 R N 0.263 120.814 120.500 0.086 0.000 2.105 75 R HA -0.023 4.317 4.340 -0.000 0.000 0.239 75 R C 2.327 178.630 176.300 0.006 0.000 1.135 75 R CA 0.974 57.116 56.100 0.070 0.000 0.967 75 R CB -0.518 29.852 30.300 0.117 0.000 0.861 75 R HN 0.215 nan 8.270 nan 0.000 0.442 76 L N -0.410 120.774 121.223 -0.064 0.000 2.044 76 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 76 L C 1.735 178.442 176.870 -0.271 0.000 1.075 76 L CA 1.636 56.354 54.840 -0.203 0.000 0.747 76 L CB -0.335 41.493 42.059 -0.384 0.000 0.903 76 L HN -0.019 nan 8.230 nan 0.000 0.435 77 F N -0.618 119.270 119.950 -0.103 0.000 2.502 77 F HA -0.099 4.428 4.527 0.000 0.000 0.298 77 F C 2.586 178.359 175.800 -0.045 0.000 1.111 77 F CA 0.990 58.947 58.000 -0.072 0.000 1.445 77 F CB -0.273 38.683 39.000 -0.073 0.000 1.081 77 F HN 0.239 nan 8.300 nan 0.000 0.558 78 Q N 0.288 120.132 119.800 0.073 0.000 2.119 78 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 78 Q C 2.143 178.143 176.000 0.000 0.000 0.972 78 Q CA 1.341 57.171 55.803 0.044 0.000 0.847 78 Q CB -0.074 28.688 28.738 0.040 0.000 0.903 78 Q HN 0.443 nan 8.270 nan 0.000 0.433 79 L N -0.106 121.091 121.223 -0.044 0.000 2.044 79 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 79 L C 2.294 179.117 176.870 -0.079 0.000 1.075 79 L CA 0.816 55.620 54.840 -0.060 0.000 0.747 79 L CB -0.365 41.646 42.059 -0.080 0.000 0.903 79 L HN 0.292 nan 8.230 nan 0.000 0.435 80 I N 0.026 120.510 120.570 -0.143 0.000 2.163 80 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 80 I C 2.433 178.526 176.117 -0.040 0.000 1.085 80 I CA 1.641 62.852 61.300 -0.148 0.000 1.347 80 I CB -0.241 37.556 38.000 -0.339 0.000 1.044 80 I HN 0.184 nan 8.210 nan 0.000 0.408 81 I N 0.297 120.875 120.570 0.014 0.000 2.252 81 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 81 I C 2.648 178.774 176.117 0.016 0.000 1.102 81 I CA 1.255 62.580 61.300 0.042 0.000 1.385 81 I CB -0.417 37.625 38.000 0.071 0.000 1.064 81 I HN 0.297 nan 8.210 nan 0.000 0.414 82 E N 1.126 121.329 120.200 0.006 0.000 2.058 82 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 82 E C 1.712 178.309 176.600 -0.005 0.000 0.997 82 E CA 2.084 58.485 56.400 0.001 0.000 0.801 82 E CB -0.028 29.670 29.700 -0.002 0.000 0.746 82 E HN 0.456 nan 8.360 nan 0.000 0.450 83 D N -0.238 120.153 120.400 -0.015 0.000 2.117 83 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 83 D C 2.126 178.419 176.300 -0.011 0.000 0.987 83 D CA 1.991 55.981 54.000 -0.017 0.000 0.829 83 D CB -0.148 40.634 40.800 -0.030 0.000 0.961 83 D HN 0.173 nan 8.370 nan 0.000 0.460 84 S N -0.866 114.829 115.700 -0.007 0.000 2.423 84 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 84 S C 2.092 176.691 174.600 -0.000 0.000 1.014 84 S CA 0.934 59.133 58.200 -0.002 0.000 0.965 84 S CB -0.427 62.776 63.200 0.005 0.000 0.785 84 S HN 0.159 nan 8.310 nan 0.000 0.495 85 V N 2.151 122.066 119.914 0.002 0.000 2.307 85 V HA -0.064 4.055 4.120 -0.000 0.000 0.245 85 V C 2.587 178.682 176.094 0.001 0.000 1.045 85 V CA 1.741 64.043 62.300 0.003 0.000 1.024 85 V CB -0.724 31.102 31.823 0.006 0.000 0.651 85 V HN 0.507 nan 8.190 nan 0.000 0.449 86 L N -0.488 120.735 121.223 -0.000 0.000 2.083 86 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 86 L C 2.600 179.469 176.870 -0.001 0.000 1.083 86 L CA 1.838 56.678 54.840 0.000 0.000 0.752 86 L CB -1.183 40.876 42.059 -0.001 0.000 0.899 86 L HN 0.353 nan 8.230 nan 0.000 0.433 87 T N -0.716 113.836 114.554 -0.004 0.000 2.746 87 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 87 T C 1.949 176.646 174.700 -0.005 0.000 1.039 87 T CA 1.387 63.485 62.100 -0.005 0.000 1.142 87 T CB -0.119 68.745 68.868 -0.007 0.000 0.866 87 T HN 0.385 nan 8.240 nan 0.000 0.444 88 Q N 0.387 120.183 119.800 -0.007 0.000 2.123 88 Q HA -0.031 4.309 4.340 -0.000 0.000 0.199 88 Q C 2.535 178.531 176.000 -0.007 0.000 0.966 88 Q CA 0.960 56.757 55.803 -0.012 0.000 0.845 88 Q CB -0.077 28.653 28.738 -0.014 0.000 0.907 88 Q HN 0.585 nan 8.270 nan 0.000 0.439 89 Q N -0.278 119.522 119.800 -0.000 0.000 2.224 89 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 89 Q C 1.946 177.954 176.000 0.012 0.000 0.970 89 Q CA 0.993 56.801 55.803 0.007 0.000 0.865 89 Q CB -0.025 28.718 28.738 0.008 0.000 0.922 89 Q HN 0.337 nan 8.270 nan 0.000 0.445 90 A N 0.693 123.518 122.820 0.009 0.000 1.929 90 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 90 A C 1.977 179.572 177.584 0.018 0.000 1.176 90 A CA 0.872 52.916 52.037 0.012 0.000 0.628 90 A CB -0.388 18.616 19.000 0.006 0.000 0.816 90 A HN 0.269 nan 8.150 nan 0.000 0.444 91 L N -1.062 120.168 121.223 0.012 0.000 2.179 91 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 91 L C 2.455 179.347 176.870 0.036 0.000 1.096 91 L CA 0.641 55.490 54.840 0.015 0.000 0.779 91 L CB -0.443 41.611 42.059 -0.009 0.000 0.922 91 L HN 0.440 nan 8.230 nan 0.000 0.443 92 L N 0.163 121.402 121.223 0.027 0.000 2.027 92 L HA -0.213 4.126 4.340 -0.000 0.000 0.206 92 L C 2.608 179.551 176.870 0.122 0.000 1.074 92 L CA 1.759 56.636 54.840 0.061 0.000 0.745 92 L CB -0.496 41.584 42.059 0.034 0.000 0.898 92 L HN 0.219 nan 8.230 nan 0.000 0.433 93 Q N -0.324 119.519 119.800 0.071 0.000 2.061 93 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 93 Q C 2.305 178.338 176.000 0.056 0.000 0.984 93 Q CA 2.466 58.302 55.803 0.055 0.000 0.846 93 Q CB -0.530 28.227 28.738 0.033 0.000 0.902 93 Q HN 0.708 nan 8.270 nan 0.000 0.421 94 Q N -0.705 119.131 119.800 0.060 0.000 2.030 94 Q HA -0.298 4.042 4.340 -0.000 0.000 0.204 94 Q C 2.199 178.244 176.000 0.074 0.000 0.986 94 Q CA 1.797 57.632 55.803 0.053 0.000 0.843 94 Q CB -0.602 28.166 28.738 0.051 0.000 0.904 94 Q HN 0.781 nan 8.270 nan 0.000 0.420 95 H N 0.632 119.702 119.070 -0.000 0.000 2.289 95 H HA -0.173 4.383 4.556 -0.000 0.000 0.296 95 H C 2.113 177.443 175.328 0.004 0.000 1.091 95 H CA 1.983 58.031 56.048 0.000 0.000 1.274 95 H CB -0.274 29.486 29.762 -0.002 0.000 1.364 95 H HN 0.362 nan 8.280 nan 0.000 0.490 96 L N 0.448 121.646 121.223 -0.041 0.000 2.131 96 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 96 L C 2.207 179.020 176.870 -0.095 0.000 1.092 96 L CA 1.480 56.255 54.840 -0.108 0.000 0.759 96 L CB -0.430 41.641 42.059 0.020 0.000 0.903 96 L HN 0.419 nan 8.230 nan 0.000 0.435 97 N N -0.511 118.158 118.700 -0.050 0.000 2.354 97 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 97 N C 1.694 177.172 175.510 -0.054 0.000 1.021 97 N CA 0.503 53.530 53.050 -0.038 0.000 0.887 97 N CB 0.160 38.639 38.487 -0.014 0.000 0.974 97 N HN 0.319 nan 8.380 nan 0.000 0.437 98 K N 1.219 121.576 120.400 -0.071 0.000 2.031 98 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 98 K C 2.077 178.621 176.600 -0.094 0.000 1.049 98 K CA 0.955 57.202 56.287 -0.066 0.000 0.939 98 K CB -0.126 32.347 32.500 -0.044 0.000 0.717 98 K HN 0.299 nan 8.250 nan 0.000 0.438 99 I N -1.572 118.894 120.570 -0.174 0.000 3.111 99 I HA -0.020 4.150 4.170 -0.000 0.000 0.272 99 I C 0.732 176.786 176.117 -0.105 0.000 1.268 99 I CA 0.537 61.743 61.300 -0.158 0.000 1.467 99 I CB -0.215 37.626 38.000 -0.265 0.000 1.087 99 I HN 0.085 nan 8.210 nan 0.000 0.467 100 N N 0.000 118.643 118.700 -0.095 0.000 1.763 100 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 100 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 100 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 100 N HN 0.000 nan 8.380 nan 0.000 0.667