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 2e2a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNREEMTLLG FEIVAYAGDA RSKLLEALKA AENGDFAKAD SLVVEAGSCI DATA SEQUENCE AEAHSSQTGM LAREASGEEL PYSVTMMHGQ LHLMTTILLK DVIHHLIELY DATA SEQUENCE KRGA 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 N N 0.977 119.677 118.700 0.001 0.000 2.477 2 N HA 0.522 5.262 4.740 0.001 0.000 0.284 2 N C 0.357 175.861 175.510 -0.011 0.000 1.182 2 N CA -0.939 52.111 53.050 -0.000 0.000 0.949 2 N CB 0.975 39.463 38.487 0.002 0.000 1.204 2 N HN 0.726 nan 8.380 nan 0.000 0.526 3 R N -0.025 120.465 120.500 -0.017 0.000 2.133 3 R HA -0.258 4.083 4.340 0.001 0.000 0.247 3 R C 1.475 177.745 176.300 -0.050 0.000 1.151 3 R CA 1.902 57.975 56.100 -0.045 0.000 0.971 3 R CB -0.174 30.097 30.300 -0.049 0.000 0.866 3 R HN 0.863 nan 8.270 nan 0.000 0.447 4 E N 0.091 120.278 120.200 -0.022 0.000 2.077 4 E HA -0.222 4.128 4.350 0.001 0.000 0.193 4 E C 1.665 178.267 176.600 0.003 0.000 0.989 4 E CA 1.638 58.036 56.400 -0.003 0.000 0.800 4 E CB 0.083 29.791 29.700 0.014 0.000 0.746 4 E HN 0.499 nan 8.360 nan 0.000 0.452 5 E N -0.240 119.959 120.200 -0.001 0.000 2.051 5 E HA -0.195 4.156 4.350 0.001 0.000 0.192 5 E C 2.160 178.753 176.600 -0.012 0.000 0.991 5 E CA 1.145 57.547 56.400 0.004 0.000 0.799 5 E CB -0.050 29.651 29.700 0.003 0.000 0.748 5 E HN 0.303 nan 8.360 nan 0.000 0.449 6 M N 0.481 120.060 119.600 -0.035 0.000 2.159 6 M HA -0.126 4.355 4.480 0.001 0.000 0.263 6 M C 2.315 178.551 176.300 -0.106 0.000 1.063 6 M CA 1.449 56.714 55.300 -0.058 0.000 1.110 6 M CB -1.092 31.468 32.600 -0.067 0.000 1.374 6 M HN 0.107 nan 8.290 nan 0.000 0.411 7 T N 1.464 115.938 114.554 -0.132 0.000 2.708 7 T HA -0.093 4.258 4.350 0.001 0.000 0.266 7 T C 2.053 176.612 174.700 -0.234 0.000 1.037 7 T CA 1.090 63.040 62.100 -0.250 0.000 1.146 7 T CB -0.302 68.456 68.868 -0.183 0.000 0.865 7 T HN 0.301 nan 8.240 nan 0.000 0.435 8 L N 0.412 121.649 121.223 0.024 0.000 2.046 8 L HA -0.081 4.260 4.340 0.001 0.000 0.208 8 L C 2.470 179.424 176.870 0.139 0.000 1.077 8 L CA 0.890 55.852 54.840 0.203 0.000 0.747 8 L CB -0.537 41.609 42.059 0.146 0.000 0.896 8 L HN 0.238 nan 8.230 nan 0.000 0.432 9 L N 0.188 121.436 121.223 0.043 0.000 2.083 9 L HA -0.060 4.281 4.340 0.001 0.000 0.209 9 L C 2.316 179.196 176.870 0.017 0.000 1.083 9 L CA 2.063 56.923 54.840 0.034 0.000 0.752 9 L CB -1.112 40.950 42.059 0.005 0.000 0.899 9 L HN 0.125 nan 8.230 nan 0.000 0.433 10 G N -0.969 107.786 108.800 -0.076 0.000 2.440 10 G HA2 -0.304 3.657 3.960 0.001 0.000 0.218 10 G HA3 -0.304 3.657 3.960 0.001 0.000 0.218 10 G C 1.383 176.247 174.900 -0.059 0.000 1.154 10 G CA 0.999 46.025 45.100 -0.123 0.000 0.767 10 G HN 0.416 nan 8.290 nan 0.000 0.552 11 F N 1.212 121.186 119.950 0.041 0.000 2.171 11 F HA 0.052 4.580 4.527 0.001 0.000 0.300 11 F C 2.722 178.544 175.800 0.037 0.000 1.090 11 F CA 1.250 59.272 58.000 0.036 0.000 1.293 11 F CB -0.465 38.550 39.000 0.025 0.000 1.013 11 F HN 0.239 nan 8.300 nan 0.000 0.486 12 E N 0.144 120.490 120.200 0.243 0.000 2.110 12 E HA -0.188 4.162 4.350 0.001 0.000 0.193 12 E C 2.342 179.074 176.600 0.220 0.000 0.988 12 E CA 1.315 57.840 56.400 0.209 0.000 0.804 12 E CB -0.281 29.521 29.700 0.171 0.000 0.745 12 E HN 0.398 nan 8.360 nan 0.000 0.458 13 I N 0.576 121.231 120.570 0.142 0.000 2.315 13 I HA -0.216 3.955 4.170 0.001 0.000 0.248 13 I C 2.290 178.464 176.117 0.094 0.000 1.117 13 I CA 0.609 61.979 61.300 0.117 0.000 1.404 13 I CB -0.096 37.940 38.000 0.060 0.000 1.071 13 I HN -0.010 nan 8.210 nan 0.000 0.419 14 V N 1.145 121.092 119.914 0.055 0.000 2.343 14 V HA -0.290 3.831 4.120 0.001 0.000 0.247 14 V C 2.758 178.798 176.094 -0.090 0.000 1.051 14 V CA 1.946 64.199 62.300 -0.078 0.000 1.036 14 V CB -0.990 30.826 31.823 -0.011 0.000 0.654 14 V HN 0.483 nan 8.190 nan 0.000 0.451 15 A N -0.980 121.842 122.820 0.003 0.000 1.883 15 A HA -0.256 4.065 4.320 0.001 0.000 0.217 15 A C 2.081 179.571 177.584 -0.158 0.000 1.186 15 A CA 2.158 54.145 52.037 -0.083 0.000 0.624 15 A CB -0.772 18.180 19.000 -0.081 0.000 0.822 15 A HN 0.571 nan 8.150 nan 0.000 0.444 16 Y N -0.496 119.793 120.300 -0.019 0.000 2.220 16 Y HA 0.035 4.586 4.550 0.001 0.000 0.291 16 Y C 2.940 178.830 175.900 -0.016 0.000 1.129 16 Y CA 1.001 59.095 58.100 -0.010 0.000 1.161 16 Y CB -0.416 38.048 38.460 0.007 0.000 0.997 16 Y HN 0.324 nan 8.280 nan 0.000 0.522 17 A N -0.038 122.851 122.820 0.116 0.000 1.898 17 A HA -0.101 4.219 4.320 0.001 0.000 0.216 17 A C 2.531 180.114 177.584 -0.001 0.000 1.181 17 A CA 1.748 53.825 52.037 0.066 0.000 0.620 17 A CB -1.510 17.534 19.000 0.072 0.000 0.819 17 A HN 0.471 nan 8.150 nan 0.000 0.442 18 G N -0.319 108.408 108.800 -0.122 0.000 2.418 18 G HA2 -0.298 3.662 3.960 0.001 0.000 0.217 18 G HA3 -0.298 3.662 3.960 0.001 0.000 0.217 18 G C 1.395 176.262 174.900 -0.055 0.000 1.158 18 G CA 1.355 46.371 45.100 -0.140 0.000 0.771 18 G HN 0.501 nan 8.290 nan 0.000 0.545 19 D N 1.085 121.445 120.400 -0.066 0.000 2.097 19 D HA -0.032 4.609 4.640 0.001 0.000 0.195 19 D C 2.784 179.079 176.300 -0.007 0.000 0.989 19 D CA 1.355 55.322 54.000 -0.055 0.000 0.827 19 D CB -0.434 40.300 40.800 -0.110 0.000 0.966 19 D HN 0.224 nan 8.370 nan 0.000 0.456 20 A N 0.519 123.354 122.820 0.024 0.000 1.902 20 A HA -0.164 4.156 4.320 0.001 0.000 0.217 20 A C 2.267 179.876 177.584 0.042 0.000 1.181 20 A CA 1.893 53.958 52.037 0.046 0.000 0.623 20 A CB -0.534 18.511 19.000 0.074 0.000 0.818 20 A HN 0.175 nan 8.150 nan 0.000 0.443 21 R N 0.311 120.838 120.500 0.047 0.000 2.073 21 R HA -0.090 4.251 4.340 0.001 0.000 0.234 21 R C 2.420 178.744 176.300 0.041 0.000 1.134 21 R CA 2.156 58.289 56.100 0.056 0.000 0.952 21 R CB -1.096 29.256 30.300 0.087 0.000 0.850 21 R HN 0.428 nan 8.270 nan 0.000 0.433 22 S N -0.081 115.635 115.700 0.026 0.000 2.368 22 S HA -0.091 4.380 4.470 0.001 0.000 0.225 22 S C 1.637 176.246 174.600 0.014 0.000 1.030 22 S CA 1.136 59.346 58.200 0.017 0.000 0.999 22 S CB -0.155 63.046 63.200 0.001 0.000 0.844 22 S HN 0.253 nan 8.310 nan 0.000 0.459 23 K N 1.135 121.543 120.400 0.014 0.000 2.097 23 K HA 0.056 4.377 4.320 0.001 0.000 0.206 23 K C 2.106 178.719 176.600 0.021 0.000 1.049 23 K CA 0.923 57.218 56.287 0.014 0.000 0.933 23 K CB -0.837 31.673 32.500 0.016 0.000 0.717 23 K HN 0.431 nan 8.250 nan 0.000 0.442 24 L N 0.546 121.787 121.223 0.031 0.000 2.027 24 L HA -0.140 4.200 4.340 0.001 0.000 0.206 24 L C 2.445 179.337 176.870 0.038 0.000 1.074 24 L CA 0.943 55.807 54.840 0.039 0.000 0.745 24 L CB -0.469 41.618 42.059 0.047 0.000 0.898 24 L HN 0.083 nan 8.230 nan 0.000 0.433 25 L N -0.454 120.790 121.223 0.034 0.000 2.093 25 L HA -0.213 4.128 4.340 0.001 0.000 0.208 25 L C 2.587 179.465 176.870 0.014 0.000 1.085 25 L CA 1.226 56.084 54.840 0.031 0.000 0.755 25 L CB -0.469 41.609 42.059 0.031 0.000 0.904 25 L HN 0.345 nan 8.230 nan 0.000 0.435 26 E N 0.448 120.651 120.200 0.005 0.000 2.106 26 E HA -0.219 4.132 4.350 0.001 0.000 0.192 26 E C 2.221 178.808 176.600 -0.023 0.000 0.984 26 E CA 1.036 57.428 56.400 -0.013 0.000 0.806 26 E CB 0.062 29.755 29.700 -0.012 0.000 0.750 26 E HN 0.456 nan 8.360 nan 0.000 0.458 27 A N 0.948 123.765 122.820 -0.004 0.000 1.933 27 A HA -0.134 4.187 4.320 0.001 0.000 0.218 27 A C 2.150 179.726 177.584 -0.013 0.000 1.175 27 A CA 0.930 52.965 52.037 -0.004 0.000 0.628 27 A CB -0.531 18.485 19.000 0.027 0.000 0.814 27 A HN 0.292 nan 8.150 nan 0.000 0.444 28 L N -0.815 120.415 121.223 0.012 0.000 2.093 28 L HA -0.161 4.180 4.340 0.001 0.000 0.208 28 L C 2.477 179.295 176.870 -0.086 0.000 1.085 28 L CA 1.087 55.943 54.840 0.028 0.000 0.755 28 L CB -0.360 41.754 42.059 0.091 0.000 0.904 28 L HN 0.212 nan 8.230 nan 0.000 0.435 29 K N 0.278 120.629 120.400 -0.081 0.000 2.057 29 K HA -0.080 4.241 4.320 0.001 0.000 0.206 29 K C 2.194 178.671 176.600 -0.205 0.000 1.050 29 K CA 1.462 57.673 56.287 -0.126 0.000 0.935 29 K CB -0.577 31.877 32.500 -0.076 0.000 0.715 29 K HN 0.257 nan 8.250 nan 0.000 0.439 30 A N 1.541 124.254 122.820 -0.178 0.000 1.877 30 A HA -0.103 4.218 4.320 0.001 0.000 0.216 30 A C 2.444 179.798 177.584 -0.383 0.000 1.186 30 A CA 2.261 54.165 52.037 -0.222 0.000 0.620 30 A CB -0.713 18.197 19.000 -0.151 0.000 0.822 30 A HN 0.299 nan 8.150 nan 0.000 0.443 31 A N -0.468 122.125 122.820 -0.378 0.000 1.902 31 A HA -0.193 4.128 4.320 0.001 0.000 0.217 31 A C 2.029 179.103 177.584 -0.850 0.000 1.181 31 A CA 1.809 53.521 52.037 -0.542 0.000 0.623 31 A CB -0.578 18.378 19.000 -0.072 0.000 0.818 31 A HN 0.682 nan 8.150 nan 0.000 0.443 32 E N -0.026 119.574 120.200 -0.999 0.000 2.160 32 E HA -0.197 4.154 4.350 0.001 0.000 0.195 32 E C 0.673 176.933 176.600 -0.568 0.000 0.991 32 E CA 1.234 56.914 56.400 -1.199 0.000 0.810 32 E CB -0.100 29.178 29.700 -0.703 0.000 0.742 32 E HN 0.549 nan 8.360 nan 0.000 0.466 33 N N -0.610 117.823 118.700 -0.445 0.000 2.268 33 N HA 0.057 4.797 4.740 0.001 0.000 0.204 33 N C 0.651 175.958 175.510 -0.339 0.000 1.124 33 N CA 0.832 53.702 53.050 -0.299 0.000 0.838 33 N CB 1.118 39.474 38.487 -0.219 0.000 0.994 33 N HN 0.331 nan 8.380 nan 0.000 0.489 34 G N 1.028 109.492 108.800 -0.560 0.000 2.179 34 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 34 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 34 G C -0.080 174.385 174.900 -0.725 0.000 0.977 34 G CA 0.191 44.894 45.100 -0.662 0.000 0.641 34 G HN 0.383 nan 8.290 nan 0.000 0.533 35 D N 0.134 120.166 120.400 -0.613 0.000 2.564 35 D HA 0.488 5.129 4.640 0.001 0.000 0.226 35 D C 1.325 177.408 176.300 -0.362 0.000 1.149 35 D CA -0.924 52.863 54.000 -0.356 0.000 0.994 35 D CB -0.545 40.132 40.800 -0.204 0.000 1.029 35 D HN 0.123 nan 8.370 nan 0.000 0.517 36 F N 1.438 121.377 119.950 -0.018 0.000 2.234 36 F HA -0.042 4.486 4.527 0.001 0.000 0.299 36 F C 2.491 178.293 175.800 0.003 0.000 1.087 36 F CA 0.801 58.799 58.000 -0.002 0.000 1.340 36 F CB -0.519 38.488 39.000 0.012 0.000 1.031 36 F HN 0.405 nan 8.300 nan 0.000 0.500 37 A N -0.011 122.890 122.820 0.135 0.000 1.930 37 A HA -0.193 4.128 4.320 0.001 0.000 0.217 37 A C 2.290 179.899 177.584 0.041 0.000 1.175 37 A CA 1.668 53.754 52.037 0.082 0.000 0.627 37 A CB -0.647 18.387 19.000 0.056 0.000 0.815 37 A HN 0.350 nan 8.150 nan 0.000 0.443 38 K N -0.197 120.205 120.400 0.003 0.000 2.057 38 K HA -0.038 4.283 4.320 0.001 0.000 0.206 38 K C 2.165 178.761 176.600 -0.006 0.000 1.050 38 K CA 1.151 57.429 56.287 -0.015 0.000 0.935 38 K CB -0.356 32.116 32.500 -0.047 0.000 0.715 38 K HN 0.318 nan 8.250 nan 0.000 0.439 39 A N 1.929 124.744 122.820 -0.008 0.000 1.865 39 A HA -0.230 4.091 4.320 0.001 0.000 0.217 39 A C 1.763 179.379 177.584 0.055 0.000 1.191 39 A CA 2.182 54.230 52.037 0.019 0.000 0.623 39 A CB -0.807 18.219 19.000 0.043 0.000 0.826 39 A HN 0.432 nan 8.150 nan 0.000 0.444 40 D N -0.709 119.739 120.400 0.080 0.000 2.117 40 D HA -0.106 4.535 4.640 0.001 0.000 0.197 40 D C 2.266 178.593 176.300 0.045 0.000 0.987 40 D CA 1.560 55.604 54.000 0.073 0.000 0.829 40 D CB -0.461 40.387 40.800 0.080 0.000 0.961 40 D HN 0.398 nan 8.370 nan 0.000 0.460 41 S N -0.232 115.489 115.700 0.035 0.000 2.368 41 S HA -0.089 4.382 4.470 0.001 0.000 0.225 41 S C 2.105 176.716 174.600 0.020 0.000 1.030 41 S CA 0.641 58.855 58.200 0.023 0.000 0.999 41 S CB -0.232 62.977 63.200 0.016 0.000 0.844 41 S HN 0.176 nan 8.310 nan 0.000 0.459 42 L N 0.791 122.025 121.223 0.018 0.000 2.141 42 L HA -0.034 4.307 4.340 0.001 0.000 0.209 42 L C 2.387 179.272 176.870 0.024 0.000 1.094 42 L CA 0.707 55.557 54.840 0.016 0.000 0.763 42 L CB -0.415 41.649 42.059 0.009 0.000 0.908 42 L HN 0.225 nan 8.230 nan 0.000 0.437 43 V N -0.981 118.952 119.914 0.032 0.000 2.358 43 V HA -0.213 3.907 4.120 0.001 0.000 0.246 43 V C 2.396 178.506 176.094 0.027 0.000 1.047 43 V CA 1.282 63.603 62.300 0.035 0.000 1.035 43 V CB -0.087 31.763 31.823 0.046 0.000 0.658 43 V HN 0.183 nan 8.190 nan 0.000 0.452 44 V N 0.002 119.931 119.914 0.024 0.000 2.332 44 V HA -0.306 3.815 4.120 0.001 0.000 0.248 44 V C 2.439 178.546 176.094 0.022 0.000 1.055 44 V CA 2.389 64.699 62.300 0.018 0.000 1.038 44 V CB -0.536 31.296 31.823 0.015 0.000 0.651 44 V HN 0.661 nan 8.190 nan 0.000 0.450 45 E N 0.105 120.320 120.200 0.024 0.000 2.047 45 E HA -0.207 4.143 4.350 0.001 0.000 0.191 45 E C 2.294 178.916 176.600 0.038 0.000 0.987 45 E CA 1.261 57.678 56.400 0.028 0.000 0.799 45 E CB -0.224 29.489 29.700 0.022 0.000 0.752 45 E HN 0.555 nan 8.360 nan 0.000 0.449 46 A N 0.865 123.706 122.820 0.036 0.000 1.908 46 A HA -0.148 4.172 4.320 0.001 0.000 0.218 46 A C 2.427 180.040 177.584 0.049 0.000 1.181 46 A CA 1.851 53.915 52.037 0.044 0.000 0.627 46 A CB -1.344 17.680 19.000 0.039 0.000 0.818 46 A HN 0.467 nan 8.150 nan 0.000 0.445 47 G N -0.040 108.781 108.800 0.034 0.000 2.469 47 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 47 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 47 G C 1.979 176.898 174.900 0.032 0.000 1.136 47 G CA 1.965 47.079 45.100 0.024 0.000 0.759 47 G HN 0.917 nan 8.290 nan 0.000 0.562 48 S N -0.415 115.311 115.700 0.042 0.000 2.383 48 S HA -0.131 4.339 4.470 0.001 0.000 0.227 48 S C 2.325 176.974 174.600 0.082 0.000 1.026 48 S CA 1.429 59.660 58.200 0.051 0.000 0.981 48 S CB -0.795 62.437 63.200 0.053 0.000 0.818 48 S HN 0.345 nan 8.310 nan 0.000 0.472 49 C N 1.111 120.486 119.300 0.126 0.000 2.457 49 C HA 0.269 4.730 4.460 0.001 0.000 0.278 49 C C 2.594 177.680 174.990 0.160 0.000 1.309 49 C CA 0.211 59.373 59.018 0.240 0.000 1.735 49 C CB -1.402 26.480 27.740 0.237 0.000 1.992 49 C HN 0.609 nan 8.230 nan 0.000 0.493 50 I N 1.559 122.189 120.570 0.100 0.000 2.315 50 I HA -0.183 3.987 4.170 0.001 0.000 0.248 50 I C 2.743 178.900 176.117 0.068 0.000 1.117 50 I CA 1.492 62.840 61.300 0.080 0.000 1.404 50 I CB -0.455 37.576 38.000 0.051 0.000 1.071 50 I HN 0.261 nan 8.210 nan 0.000 0.419 51 A N 0.131 122.975 122.820 0.039 0.000 1.908 51 A HA -0.255 4.066 4.320 0.001 0.000 0.218 51 A C 2.358 179.948 177.584 0.010 0.000 1.181 51 A CA 1.768 53.827 52.037 0.037 0.000 0.627 51 A CB -0.531 18.478 19.000 0.014 0.000 0.818 51 A HN 0.418 nan 8.150 nan 0.000 0.445 52 E N 0.283 120.440 120.200 -0.073 0.000 2.031 52 E HA -0.156 4.195 4.350 0.001 0.000 0.193 52 E C 2.253 178.729 176.600 -0.207 0.000 0.994 52 E CA 1.420 57.690 56.400 -0.216 0.000 0.800 52 E CB -0.350 29.053 29.700 -0.495 0.000 0.752 52 E HN 0.461 nan 8.360 nan 0.000 0.447 53 A N 0.964 123.691 122.820 -0.155 0.000 1.930 53 A HA -0.187 4.133 4.320 0.001 0.000 0.217 53 A C 2.237 179.818 177.584 -0.005 0.000 1.175 53 A CA 1.590 53.589 52.037 -0.063 0.000 0.627 53 A CB -0.915 18.111 19.000 0.043 0.000 0.815 53 A HN 0.468 nan 8.150 nan 0.000 0.443 54 H N 0.999 120.046 119.070 -0.038 0.000 2.353 54 H HA -0.125 4.431 4.556 0.001 0.000 0.300 54 H C 2.345 177.657 175.328 -0.028 0.000 1.090 54 H CA 2.089 58.125 56.048 -0.020 0.000 1.327 54 H CB 0.047 29.803 29.762 -0.010 0.000 1.383 54 H HN 0.591 nan 8.280 nan 0.000 0.508 55 S N -0.573 115.100 115.700 -0.046 0.000 2.402 55 S HA -0.145 4.326 4.470 0.001 0.000 0.229 55 S C 2.463 176.992 174.600 -0.119 0.000 1.021 55 S CA 1.165 59.314 58.200 -0.084 0.000 0.974 55 S CB -0.478 62.707 63.200 -0.025 0.000 0.800 55 S HN 0.356 nan 8.310 nan 0.000 0.484 56 S N 1.398 117.033 115.700 -0.107 0.000 2.368 56 S HA -0.183 4.288 4.470 0.001 0.000 0.224 56 S C 2.186 176.726 174.600 -0.100 0.000 1.029 56 S CA 1.392 59.538 58.200 -0.090 0.000 0.988 56 S CB -0.652 62.502 63.200 -0.078 0.000 0.838 56 S HN 0.703 nan 8.310 nan 0.000 0.462 57 Q N -0.169 119.552 119.800 -0.131 0.000 2.096 57 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 57 Q C 1.953 177.856 176.000 -0.161 0.000 0.982 57 Q CA 2.035 57.758 55.803 -0.133 0.000 0.850 57 Q CB -0.497 28.155 28.738 -0.144 0.000 0.901 57 Q HN 0.587 nan 8.270 nan 0.000 0.422 58 T N -0.269 114.133 114.554 -0.253 0.000 2.746 58 T HA -0.127 4.224 4.350 0.001 0.000 0.267 58 T C 1.569 176.205 174.700 -0.107 0.000 1.039 58 T CA 1.211 63.189 62.100 -0.204 0.000 1.142 58 T CB -0.621 68.102 68.868 -0.241 0.000 0.866 58 T HN 0.600 nan 8.240 nan 0.000 0.444 59 G N 1.127 109.871 108.800 -0.093 0.000 2.402 59 G HA2 -0.204 3.756 3.960 0.001 0.000 0.216 59 G HA3 -0.204 3.756 3.960 0.001 0.000 0.216 59 G C 1.571 176.443 174.900 -0.046 0.000 1.162 59 G CA 0.908 45.973 45.100 -0.058 0.000 0.777 59 G HN 0.478 nan 8.290 nan 0.000 0.539 60 M N -0.033 119.537 119.600 -0.049 0.000 2.159 60 M HA 0.074 4.555 4.480 0.001 0.000 0.263 60 M C 2.346 178.629 176.300 -0.028 0.000 1.063 60 M CA 1.281 56.561 55.300 -0.034 0.000 1.110 60 M CB -0.164 32.417 32.600 -0.032 0.000 1.374 60 M HN 0.196 nan 8.290 nan 0.000 0.411 61 L N 0.080 121.280 121.223 -0.038 0.000 2.093 61 L HA -0.098 4.242 4.340 0.001 0.000 0.208 61 L C 2.755 179.612 176.870 -0.022 0.000 1.085 61 L CA 1.016 55.840 54.840 -0.028 0.000 0.755 61 L CB -0.931 41.107 42.059 -0.035 0.000 0.904 61 L HN 0.413 nan 8.230 nan 0.000 0.435 62 A N 0.027 122.831 122.820 -0.027 0.000 1.969 62 A HA -0.161 4.160 4.320 0.001 0.000 0.218 62 A C 2.365 179.941 177.584 -0.014 0.000 1.169 62 A CA 1.092 53.118 52.037 -0.019 0.000 0.635 62 A CB -0.372 18.615 19.000 -0.021 0.000 0.810 62 A HN 0.295 nan 8.150 nan 0.000 0.445 63 R N -0.572 119.919 120.500 -0.015 0.000 2.081 63 R HA -0.157 4.183 4.340 0.001 0.000 0.235 63 R C 2.289 178.585 176.300 -0.006 0.000 1.131 63 R CA 1.645 57.739 56.100 -0.010 0.000 0.960 63 R CB -0.250 30.044 30.300 -0.010 0.000 0.856 63 R HN 0.782 nan 8.270 nan 0.000 0.436 64 E N 0.432 120.628 120.200 -0.006 0.000 2.072 64 E HA -0.151 4.199 4.350 0.001 0.000 0.191 64 E C 1.936 178.534 176.600 -0.003 0.000 0.985 64 E CA 0.985 57.383 56.400 -0.002 0.000 0.801 64 E CB -0.020 29.680 29.700 -0.000 0.000 0.750 64 E HN 0.355 nan 8.360 nan 0.000 0.452 65 A N 0.998 123.815 122.820 -0.005 0.000 1.940 65 A HA -0.205 4.116 4.320 0.001 0.000 0.219 65 A C 2.295 179.878 177.584 -0.003 0.000 1.176 65 A CA 2.032 54.066 52.037 -0.004 0.000 0.631 65 A CB -0.786 18.211 19.000 -0.005 0.000 0.814 65 A HN 0.427 nan 8.150 nan 0.000 0.446 66 S N -2.153 113.544 115.700 -0.004 0.000 2.603 66 S HA 0.353 4.824 4.470 0.001 0.000 0.229 66 S C 1.370 175.969 174.600 -0.002 0.000 0.972 66 S CA 1.208 59.406 58.200 -0.003 0.000 0.935 66 S CB -0.141 63.056 63.200 -0.004 0.000 0.769 66 S HN 1.868 nan 8.310 nan 0.000 0.536 67 G N 0.496 109.295 108.800 -0.001 0.000 2.352 67 G HA2 -0.214 3.747 3.960 0.001 0.000 0.204 67 G HA3 -0.214 3.747 3.960 0.001 0.000 0.204 67 G C -0.163 174.738 174.900 0.001 0.000 1.004 67 G CA -0.064 45.035 45.100 -0.000 0.000 0.648 67 G HN 0.613 nan 8.290 nan 0.000 0.491 68 E N 1.522 121.722 120.200 0.000 0.000 2.415 68 E HA 0.318 4.669 4.350 0.001 0.000 0.263 68 E C -0.212 176.390 176.600 0.004 0.000 0.995 68 E CA 0.067 56.468 56.400 0.002 0.000 0.915 68 E CB 0.226 29.926 29.700 0.000 0.000 0.951 68 E HN 0.485 nan 8.360 nan 0.000 0.449 69 E N 4.014 124.217 120.200 0.006 0.000 2.167 69 E HA 0.162 4.512 4.350 0.001 0.000 0.284 69 E C -0.713 175.895 176.600 0.014 0.000 1.016 69 E CA -0.648 55.759 56.400 0.010 0.000 0.817 69 E CB 0.858 30.564 29.700 0.011 0.000 1.080 69 E HN 0.283 nan 8.360 nan 0.000 0.397 70 L N 5.518 126.752 121.223 0.018 0.000 2.289 70 L HA 0.381 4.722 4.340 0.001 0.000 0.285 70 L C -1.715 175.178 176.870 0.038 0.000 1.049 70 L CA -2.191 52.662 54.840 0.022 0.000 0.804 70 L CB 0.116 42.186 42.059 0.019 0.000 1.195 70 L HN 0.413 nan 8.230 nan 0.000 0.428 71 P HA 0.073 nan 4.420 nan 0.000 0.274 71 P C -0.849 176.502 177.300 0.085 0.000 1.231 71 P CA -0.397 62.735 63.100 0.054 0.000 0.790 71 P CB 0.676 32.391 31.700 0.024 0.000 0.951 72 Y N 1.390 121.683 120.300 -0.012 0.000 2.425 72 Y HA 0.342 4.892 4.550 0.000 0.000 0.331 72 Y C 0.059 175.946 175.900 -0.021 0.000 1.157 72 Y CA -0.191 57.900 58.100 -0.015 0.000 1.372 72 Y CB 0.475 38.928 38.460 -0.011 0.000 1.253 72 Y HN 0.380 nan 8.280 nan 0.000 0.536 73 S N 5.629 120.895 115.700 -0.724 0.000 2.614 73 S HA 0.375 4.846 4.470 0.001 0.000 0.275 73 S C 0.308 174.510 174.600 -0.664 0.000 1.161 73 S CA -0.304 57.473 58.200 -0.704 0.000 0.969 73 S CB 0.489 63.497 63.200 -0.321 0.000 1.059 73 S HN 0.912 nan 8.310 nan 0.000 0.482 74 V N 3.399 122.939 119.914 -0.622 0.000 2.515 74 V HA -0.005 4.115 4.120 0.001 0.000 0.250 74 V C 2.040 178.055 176.094 -0.131 0.000 1.058 74 V CA 2.238 64.401 62.300 -0.228 0.000 1.064 74 V CB -1.826 29.927 31.823 -0.116 0.000 0.675 74 V HN 0.823 nan 8.190 nan 0.000 0.461 75 T N 0.710 115.128 114.554 -0.226 0.000 2.746 75 T HA -0.166 4.184 4.350 0.001 0.000 0.267 75 T C 1.815 176.426 174.700 -0.148 0.000 1.039 75 T CA 2.369 64.321 62.100 -0.246 0.000 1.142 75 T CB -0.357 68.142 68.868 -0.615 0.000 0.866 75 T HN 0.508 nan 8.240 nan 0.000 0.444 76 M N 1.000 120.502 119.600 -0.163 0.000 2.132 76 M HA 0.078 4.559 4.480 0.001 0.000 0.263 76 M C 2.134 178.437 176.300 0.004 0.000 1.065 76 M CA 1.489 56.742 55.300 -0.080 0.000 1.122 76 M CB -0.548 32.005 32.600 -0.077 0.000 1.365 76 M HN 0.155 nan 8.290 nan 0.000 0.411 77 M N -0.754 118.866 119.600 0.033 0.000 2.108 77 M HA -0.209 4.272 4.480 0.001 0.000 0.261 77 M C 2.120 178.492 176.300 0.121 0.000 1.066 77 M CA 2.115 57.473 55.300 0.096 0.000 1.107 77 M CB -0.857 31.836 32.600 0.155 0.000 1.356 77 M HN 0.550 nan 8.290 nan 0.000 0.406 78 H N -0.638 118.442 119.070 0.017 0.000 2.353 78 H HA 0.063 4.620 4.556 0.002 0.000 0.300 78 H C 1.906 177.318 175.328 0.140 0.000 1.090 78 H CA 2.149 58.232 56.048 0.060 0.000 1.327 78 H CB -0.766 29.037 29.762 0.067 0.000 1.383 78 H HN 0.458 nan 8.280 nan 0.000 0.508 79 G N -0.222 108.631 108.800 0.089 0.000 2.421 79 G HA2 -0.283 3.678 3.960 0.001 0.000 0.216 79 G HA3 -0.283 3.678 3.960 0.001 0.000 0.216 79 G C 1.597 176.529 174.900 0.053 0.000 1.171 79 G CA 0.764 45.894 45.100 0.050 0.000 0.775 79 G HN 0.470 nan 8.290 nan 0.000 0.543 80 Q N -0.284 119.541 119.800 0.042 0.000 2.096 80 Q HA -0.010 4.330 4.340 0.001 0.000 0.204 80 Q C 2.675 178.695 176.000 0.034 0.000 0.982 80 Q CA 1.012 56.838 55.803 0.039 0.000 0.850 80 Q CB -0.262 28.498 28.738 0.036 0.000 0.901 80 Q HN 0.444 nan 8.270 nan 0.000 0.422 81 L N -0.377 120.853 121.223 0.013 0.000 1.994 81 L HA -0.227 4.114 4.340 0.001 0.000 0.208 81 L C 2.516 179.349 176.870 -0.062 0.000 1.071 81 L CA 1.111 55.933 54.840 -0.030 0.000 0.745 81 L CB -0.613 41.417 42.059 -0.048 0.000 0.892 81 L HN 0.378 nan 8.230 nan 0.000 0.431 82 H N -0.468 118.531 119.070 -0.118 0.000 2.319 82 H HA -0.220 4.337 4.556 0.001 0.000 0.297 82 H C 2.142 177.449 175.328 -0.034 0.000 1.097 82 H CA 2.162 58.141 56.048 -0.115 0.000 1.285 82 H CB -0.126 29.523 29.762 -0.187 0.000 1.368 82 H HN 0.175 nan 8.280 nan 0.000 0.495 83 L N 0.321 121.617 121.223 0.122 0.000 2.027 83 L HA -0.157 4.184 4.340 0.001 0.000 0.206 83 L C 2.299 179.220 176.870 0.084 0.000 1.074 83 L CA 1.460 56.360 54.840 0.100 0.000 0.745 83 L CB -0.502 41.613 42.059 0.093 0.000 0.898 83 L HN 0.091 nan 8.230 nan 0.000 0.433 84 M N -0.628 119.012 119.600 0.067 0.000 2.175 84 M HA -0.116 4.365 4.480 0.001 0.000 0.264 84 M C 2.279 178.605 176.300 0.043 0.000 1.063 84 M CA 2.020 57.356 55.300 0.058 0.000 1.119 84 M CB -1.816 30.813 32.600 0.048 0.000 1.377 84 M HN 0.571 nan 8.290 nan 0.000 0.415 85 T N -2.831 111.740 114.554 0.029 0.000 2.867 85 T HA -0.071 4.279 4.350 0.001 0.000 0.268 85 T C 1.801 176.523 174.700 0.037 0.000 1.057 85 T CA 1.794 63.906 62.100 0.021 0.000 1.136 85 T CB -0.831 68.034 68.868 -0.005 0.000 0.874 85 T HN 0.255 nan 8.240 nan 0.000 0.466 86 T N 1.975 116.561 114.554 0.053 0.000 2.821 86 T HA 0.180 4.531 4.350 0.001 0.000 0.267 86 T C 1.891 176.622 174.700 0.052 0.000 1.046 86 T CA 0.893 63.031 62.100 0.062 0.000 1.139 86 T CB -0.401 68.517 68.868 0.083 0.000 0.871 86 T HN 0.376 nan 8.240 nan 0.000 0.454 87 I N 0.793 121.392 120.570 0.049 0.000 2.226 87 I HA -0.115 4.056 4.170 0.001 0.000 0.245 87 I C 2.346 178.480 176.117 0.028 0.000 1.100 87 I CA 0.985 62.304 61.300 0.031 0.000 1.374 87 I CB -0.309 37.708 38.000 0.029 0.000 1.057 87 I HN 0.216 nan 8.210 nan 0.000 0.413 88 L N 0.464 121.708 121.223 0.034 0.000 1.994 88 L HA -0.252 4.088 4.340 0.001 0.000 0.208 88 L C 2.572 179.469 176.870 0.044 0.000 1.071 88 L CA 1.483 56.345 54.840 0.035 0.000 0.745 88 L CB -0.205 41.873 42.059 0.032 0.000 0.892 88 L HN 0.211 nan 8.230 nan 0.000 0.431 89 L N 0.444 121.694 121.223 0.045 0.000 2.013 89 L HA -0.276 4.065 4.340 0.001 0.000 0.212 89 L C 2.606 179.510 176.870 0.057 0.000 1.073 89 L CA 1.886 56.757 54.840 0.052 0.000 0.753 89 L CB -0.856 41.233 42.059 0.051 0.000 0.890 89 L HN 0.211 nan 8.230 nan 0.000 0.432 90 K N -0.191 120.238 120.400 0.048 0.000 2.057 90 K HA -0.193 4.127 4.320 0.001 0.000 0.207 90 K C 1.791 178.420 176.600 0.048 0.000 1.049 90 K CA 1.837 58.150 56.287 0.043 0.000 0.931 90 K CB -0.527 31.989 32.500 0.028 0.000 0.714 90 K HN 0.424 nan 8.250 nan 0.000 0.440 91 D N 0.010 120.438 120.400 0.046 0.000 2.221 91 D HA -0.134 4.506 4.640 0.001 0.000 0.204 91 D C 1.594 177.962 176.300 0.114 0.000 0.982 91 D CA 1.389 55.425 54.000 0.060 0.000 0.857 91 D CB 0.182 41.011 40.800 0.049 0.000 0.934 91 D HN 0.269 nan 8.370 nan 0.000 0.475 92 V N -1.908 118.079 119.914 0.122 0.000 3.528 92 V HA 0.271 4.392 4.120 0.001 0.000 0.294 92 V C 1.810 177.996 176.094 0.154 0.000 1.404 92 V CA -0.190 62.229 62.300 0.198 0.000 1.065 92 V CB -0.193 31.718 31.823 0.145 0.000 0.904 92 V HN 0.018 nan 8.190 nan 0.000 0.435 93 I N 1.143 121.774 120.570 0.102 0.000 2.454 93 I HA -0.220 3.951 4.170 0.001 0.000 0.254 93 I C 2.493 178.651 176.117 0.067 0.000 1.156 93 I CA 2.100 63.452 61.300 0.088 0.000 1.433 93 I CB -0.085 37.964 38.000 0.081 0.000 1.082 93 I HN 0.628 nan 8.210 nan 0.000 0.432 94 H N 0.379 119.402 119.070 -0.078 0.000 2.352 94 H HA -0.248 4.309 4.556 0.001 0.000 0.299 94 H C 2.129 177.336 175.328 -0.202 0.000 1.097 94 H CA 2.286 58.229 56.048 -0.175 0.000 1.311 94 H CB -0.226 29.347 29.762 -0.316 0.000 1.377 94 H HN 0.434 nan 8.280 nan 0.000 0.504 95 H N -0.229 118.748 119.070 -0.156 0.000 2.389 95 H HA -0.060 4.497 4.556 0.001 0.000 0.299 95 H C 2.559 177.807 175.328 -0.134 0.000 1.081 95 H CA 1.383 57.310 56.048 -0.201 0.000 1.345 95 H CB -0.131 29.584 29.762 -0.078 0.000 1.393 95 H HN 0.371 nan 8.280 nan 0.000 0.520 96 L N 0.175 121.422 121.223 0.039 0.000 2.056 96 L HA -0.113 4.228 4.340 0.001 0.000 0.207 96 L C 2.572 179.504 176.870 0.104 0.000 1.078 96 L CA 0.762 55.624 54.840 0.037 0.000 0.749 96 L CB -0.292 41.818 42.059 0.086 0.000 0.901 96 L HN 0.142 nan 8.230 nan 0.000 0.433 97 I N -0.285 120.359 120.570 0.123 0.000 2.202 97 I HA -0.267 3.904 4.170 0.001 0.000 0.242 97 I C 2.624 178.817 176.117 0.128 0.000 1.091 97 I CA 1.171 62.609 61.300 0.230 0.000 1.368 97 I CB -0.223 37.889 38.000 0.185 0.000 1.058 97 I HN 0.253 nan 8.210 nan 0.000 0.410 98 E N 1.632 121.762 120.200 -0.116 0.000 2.085 98 E HA -0.217 4.134 4.350 0.001 0.000 0.194 98 E C 2.141 178.686 176.600 -0.093 0.000 0.994 98 E CA 1.539 57.829 56.400 -0.183 0.000 0.801 98 E CB -0.384 29.105 29.700 -0.352 0.000 0.743 98 E HN 0.403 nan 8.360 nan 0.000 0.453 99 L N -0.568 120.614 121.223 -0.069 0.000 2.042 99 L HA -0.211 4.130 4.340 0.001 0.000 0.210 99 L C 2.239 179.085 176.870 -0.040 0.000 1.076 99 L CA 1.358 56.148 54.840 -0.083 0.000 0.749 99 L CB -0.481 41.493 42.059 -0.141 0.000 0.893 99 L HN 0.246 nan 8.230 nan 0.000 0.432 100 Y N 0.069 120.417 120.300 0.080 0.000 2.242 100 Y HA -0.261 4.289 4.550 0.001 0.000 0.291 100 Y C 2.658 178.676 175.900 0.196 0.000 1.137 100 Y CA 1.378 59.590 58.100 0.187 0.000 1.181 100 Y CB -0.303 38.345 38.460 0.313 0.000 0.989 100 Y HN 0.080 nan 8.280 nan 0.000 0.527 101 K N 0.147 120.600 120.400 0.088 0.000 2.026 101 K HA -0.180 4.141 4.320 0.001 0.000 0.208 101 K C 2.174 178.668 176.600 -0.177 0.000 1.048 101 K CA 1.399 57.403 56.287 -0.472 0.000 0.929 101 K CB -0.048 31.994 32.500 -0.763 0.000 0.713 101 K HN 0.204 nan 8.250 nan 0.000 0.439 102 R N -0.875 119.569 120.500 -0.092 0.000 2.115 102 R HA -0.070 4.271 4.340 0.001 0.000 0.230 102 R C 2.295 178.592 176.300 -0.005 0.000 1.111 102 R CA 1.281 57.349 56.100 -0.053 0.000 0.976 102 R CB -0.230 30.042 30.300 -0.047 0.000 0.870 102 R HN 0.308 nan 8.270 nan 0.000 0.445 103 G N 0.222 109.042 108.800 0.035 0.000 2.623 103 G HA2 0.128 4.089 3.960 0.001 0.000 0.214 103 G HA3 0.128 4.089 3.960 0.001 0.000 0.214 103 G C 0.405 175.364 174.900 0.099 0.000 1.138 103 G CA 0.410 45.546 45.100 0.059 0.000 0.794 103 G HN 0.360 nan 8.290 nan 0.000 0.535 104 A N 0.000 122.907 122.820 0.145 0.000 2.254 104 A HA 0.000 4.321 4.320 0.001 0.000 0.244 104 A CA 0.000 52.146 52.037 0.182 0.000 0.836 104 A CB 0.000 19.221 19.000 0.368 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486