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 3e19_1_D DATA FIRST_RESID 2 DATA SEQUENCE LMVVPLSEMG PGDKGIVVNI LXXXNARQKL VSMGLTPGAT IQVLESHPMG DATA SEQUENCE PIIISVGGVR FAIGKGLAGR VMVRKL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.000 2 L C 0.000 176.870 176.870 -0.001 0.000 0.000 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 3 M N 2.458 122.057 119.600 -0.001 0.000 2.250 3 M HA 0.418 4.899 4.480 0.003 0.000 0.344 3 M C -0.291 176.008 176.300 -0.001 0.000 1.150 3 M CA -0.456 54.843 55.300 -0.001 0.000 1.147 3 M CB 1.504 34.104 32.600 -0.001 0.000 1.498 3 M HN 0.245 nan 8.290 nan 0.000 0.461 4 V N 4.088 124.001 119.914 -0.001 0.000 2.370 4 V HA 0.561 4.682 4.120 0.003 0.000 0.279 4 V C -0.111 175.982 176.094 -0.002 0.000 1.029 4 V CA -0.728 61.571 62.300 -0.002 0.000 0.870 4 V CB 1.371 33.192 31.823 -0.002 0.000 0.984 4 V HN 0.718 nan 8.190 nan 0.000 0.451 5 V N 3.756 123.669 119.914 -0.002 0.000 2.914 5 V HA 0.770 4.892 4.120 0.003 0.000 0.314 5 V C -2.880 173.212 176.094 -0.003 0.000 1.084 5 V CA -2.993 59.306 62.300 -0.002 0.000 0.963 5 V CB 2.146 33.968 31.823 -0.002 0.000 1.025 5 V HN 0.616 nan 8.190 nan 0.000 0.432 6 P HA 0.198 nan 4.420 nan 0.000 0.271 6 P C 0.638 177.936 177.300 -0.004 0.000 1.218 6 P CA -0.261 62.837 63.100 -0.004 0.000 0.780 6 P CB 0.798 32.496 31.700 -0.003 0.000 0.901 7 L N 3.434 124.654 121.223 -0.005 0.000 2.127 7 L HA -0.202 4.140 4.340 0.003 0.000 0.211 7 L C 1.978 178.844 176.870 -0.005 0.000 1.089 7 L CA 2.343 57.180 54.840 -0.005 0.000 0.757 7 L CB -1.491 40.565 42.059 -0.006 0.000 0.899 7 L HN 0.395 nan 8.230 nan 0.000 0.434 8 S N -1.448 114.249 115.700 -0.004 0.000 2.465 8 S HA -0.177 4.295 4.470 0.003 0.000 0.241 8 S C 1.546 176.144 174.600 -0.003 0.000 1.000 8 S CA 1.320 59.518 58.200 -0.003 0.000 0.964 8 S CB -0.632 62.568 63.200 -0.000 0.000 0.763 8 S HN 0.713 nan 8.310 nan 0.000 0.512 9 E N 0.231 120.429 120.200 -0.003 0.000 2.474 9 E HA 0.262 4.613 4.350 0.003 0.000 0.195 9 E C 0.084 176.681 176.600 -0.004 0.000 1.039 9 E CA -0.117 56.282 56.400 -0.002 0.000 0.881 9 E CB 0.077 29.777 29.700 -0.001 0.000 0.970 9 E HN 0.598 nan 8.360 nan 0.000 0.486 10 M N 0.796 120.392 119.600 -0.007 0.000 2.255 10 M HA 0.266 4.747 4.480 0.003 0.000 0.336 10 M C 0.695 176.987 176.300 -0.014 0.000 1.135 10 M CA -0.275 55.020 55.300 -0.009 0.000 1.145 10 M CB 1.096 33.691 32.600 -0.008 0.000 1.473 10 M HN -0.051 nan 8.290 nan 0.000 0.462 11 G N 1.428 110.220 108.800 -0.013 0.000 2.488 11 G HA2 0.632 4.593 3.960 0.003 0.000 0.318 11 G HA3 0.632 4.593 3.960 0.003 0.000 0.318 11 G C -2.912 171.973 174.900 -0.024 0.000 1.188 11 G CA -1.465 43.624 45.100 -0.019 0.000 0.944 11 G HN 0.317 nan 8.290 nan 0.000 0.495 12 P HA 0.225 nan 4.420 nan 0.000 0.268 12 P C 0.961 178.251 177.300 -0.017 0.000 1.204 12 P CA 1.270 64.351 63.100 -0.032 0.000 0.768 12 P CB 1.160 32.837 31.700 -0.038 0.000 0.842 13 G N 1.985 110.777 108.800 -0.014 0.000 2.268 13 G HA2 -0.202 3.760 3.960 0.003 0.000 0.240 13 G HA3 -0.202 3.760 3.960 0.003 0.000 0.240 13 G C -0.062 174.834 174.900 -0.005 0.000 1.010 13 G CA -0.211 44.884 45.100 -0.008 0.000 0.618 13 G HN 0.515 nan 8.290 nan 0.000 0.516 14 D N 1.797 122.193 120.400 -0.006 0.000 2.424 14 D HA 0.488 5.129 4.640 0.003 0.000 0.244 14 D C 0.698 176.997 176.300 -0.002 0.000 1.134 14 D CA 0.585 54.583 54.000 -0.004 0.000 0.881 14 D CB 0.758 41.555 40.800 -0.005 0.000 1.191 14 D HN 0.446 nan 8.370 nan 0.000 0.445 15 K N 0.717 121.117 120.400 0.000 0.000 2.208 15 K HA 0.796 5.117 4.320 0.003 0.000 0.247 15 K C 0.118 176.719 176.600 0.002 0.000 0.953 15 K CA -1.046 55.243 56.287 0.003 0.000 0.837 15 K CB 2.370 34.872 32.500 0.003 0.000 1.131 15 K HN 0.486 nan 8.250 nan 0.000 0.431 16 G N 0.982 109.784 108.800 0.004 0.000 2.645 16 G HA2 0.563 4.525 3.960 0.003 0.000 0.292 16 G HA3 0.563 4.525 3.960 0.003 0.000 0.292 16 G C -1.493 173.409 174.900 0.003 0.000 1.415 16 G CA -0.796 44.305 45.100 0.002 0.000 0.785 16 G HN 0.427 nan 8.290 nan 0.000 0.483 17 I N 0.534 121.104 120.570 0.001 0.000 2.404 17 I HA 0.333 4.505 4.170 0.003 0.000 0.293 17 I C 0.158 176.274 176.117 -0.002 0.000 0.992 17 I CA -1.037 60.263 61.300 0.001 0.000 1.149 17 I CB 2.136 40.136 38.000 0.000 0.000 1.315 17 I HN 0.121 nan 8.210 nan 0.000 0.446 18 V N 7.196 127.108 119.914 -0.003 0.000 2.529 18 V HA -0.001 4.120 4.120 0.003 0.000 0.292 18 V C 0.937 177.026 176.094 -0.007 0.000 1.028 18 V CA 0.167 62.462 62.300 -0.007 0.000 1.074 18 V CB 1.104 32.920 31.823 -0.012 0.000 0.958 18 V HN 0.640 nan 8.190 nan 0.000 0.481 19 V N 4.169 124.078 119.914 -0.007 0.000 2.490 19 V HA 0.182 4.303 4.120 0.003 0.000 0.238 19 V C 0.570 176.659 176.094 -0.008 0.000 1.056 19 V CA 1.203 63.499 62.300 -0.007 0.000 1.075 19 V CB -0.109 31.710 31.823 -0.005 0.000 0.746 19 V HN 1.084 nan 8.190 nan 0.000 0.479 20 N N -0.971 117.724 118.700 -0.010 0.000 3.185 20 N HA 0.295 5.037 4.740 0.003 0.000 0.238 20 N C -1.849 173.653 175.510 -0.013 0.000 1.451 20 N CA -0.539 52.504 53.050 -0.011 0.000 0.888 20 N CB 2.045 40.526 38.487 -0.009 0.000 1.413 20 N HN 0.016 nan 8.380 nan 0.000 0.511 21 I N 0.829 121.391 120.570 -0.014 0.000 2.362 21 I HA 0.430 4.602 4.170 0.003 0.000 0.289 21 I C 0.407 176.516 176.117 -0.013 0.000 0.994 21 I CA -0.515 60.776 61.300 -0.016 0.000 1.158 21 I CB 1.177 39.164 38.000 -0.020 0.000 1.315 21 I HN 0.488 nan 8.210 nan 0.000 0.451 27 A N 1.456 124.266 122.820 -0.017 0.000 2.276 27 A HA 0.196 4.518 4.320 0.003 0.000 0.212 27 A C 1.874 179.440 177.584 -0.030 0.000 1.230 27 A CA 0.405 52.428 52.037 -0.022 0.000 0.844 27 A CB -0.435 18.552 19.000 -0.022 0.000 0.860 27 A HN 0.359 nan 8.150 nan 0.000 0.486 28 R N -0.284 120.200 120.500 -0.027 0.000 2.083 28 R HA -0.202 4.140 4.340 0.003 0.000 0.237 28 R C 2.335 178.612 176.300 -0.038 0.000 1.137 28 R CA 1.948 58.029 56.100 -0.030 0.000 0.951 28 R CB -0.217 30.069 30.300 -0.024 0.000 0.851 28 R HN 0.608 nan 8.270 nan 0.000 0.434 29 Q N 1.050 120.830 119.800 -0.033 0.000 2.050 29 Q HA -0.236 4.105 4.340 0.003 0.000 0.202 29 Q C 1.910 177.878 176.000 -0.053 0.000 0.980 29 Q CA 1.940 57.721 55.803 -0.037 0.000 0.840 29 Q CB -0.144 28.578 28.738 -0.026 0.000 0.898 29 Q HN 0.309 nan 8.270 nan 0.000 0.424 30 K N 0.064 120.434 120.400 -0.050 0.000 2.044 30 K HA -0.163 4.159 4.320 0.003 0.000 0.210 30 K C 2.374 178.912 176.600 -0.104 0.000 1.049 30 K CA 1.482 57.730 56.287 -0.065 0.000 0.927 30 K CB -0.178 32.294 32.500 -0.047 0.000 0.713 30 K HN 0.243 nan 8.250 nan 0.000 0.443 31 L N 0.210 121.378 121.223 -0.091 0.000 2.027 31 L HA -0.168 4.173 4.340 0.003 0.000 0.206 31 L C 2.375 179.163 176.870 -0.137 0.000 1.074 31 L CA 0.757 55.530 54.840 -0.112 0.000 0.745 31 L CB -0.326 41.689 42.059 -0.074 0.000 0.898 31 L HN 0.036 nan 8.230 nan 0.000 0.433 32 V N -0.939 118.915 119.914 -0.101 0.000 2.407 32 V HA -0.261 3.860 4.120 0.003 0.000 0.248 32 V C 2.333 178.350 176.094 -0.128 0.000 1.055 32 V CA 1.970 64.214 62.300 -0.093 0.000 1.049 32 V CB -0.324 31.464 31.823 -0.059 0.000 0.662 32 V HN 0.375 nan 8.190 nan 0.000 0.455 33 S N -0.731 114.881 115.700 -0.148 0.000 2.561 33 S HA 0.140 4.611 4.470 0.003 0.000 0.225 33 S C 1.408 175.780 174.600 -0.380 0.000 0.977 33 S CA 0.679 58.781 58.200 -0.164 0.000 0.926 33 S CB -0.165 62.977 63.200 -0.098 0.000 0.769 33 S HN 0.530 nan 8.310 nan 0.000 0.533 34 M N 0.342 119.598 119.600 -0.573 0.000 2.475 34 M HA 0.262 4.743 4.480 0.003 0.000 0.261 34 M C 1.309 177.214 176.300 -0.657 0.000 1.177 34 M CA 0.052 54.591 55.300 -1.269 0.000 0.979 34 M CB 0.484 32.452 32.600 -1.053 0.000 1.482 34 M HN 0.353 nan 8.290 nan 0.000 0.484 35 G N 1.321 109.942 108.800 -0.299 0.000 2.159 35 G HA2 -0.238 3.724 3.960 0.003 0.000 0.256 35 G HA3 -0.238 3.724 3.960 0.003 0.000 0.256 35 G C 0.028 174.877 174.900 -0.084 0.000 0.977 35 G CA -0.324 44.710 45.100 -0.110 0.000 0.652 35 G HN 0.445 nan 8.290 nan 0.000 0.531 36 L N 2.012 123.164 121.223 -0.118 0.000 2.358 36 L HA 0.559 4.901 4.340 0.003 0.000 0.274 36 L C 0.596 177.431 176.870 -0.058 0.000 1.136 36 L CA 0.238 55.032 54.840 -0.077 0.000 0.970 36 L CB 0.881 42.887 42.059 -0.088 0.000 1.314 36 L HN 0.227 nan 8.230 nan 0.000 0.427 37 T N 2.381 116.911 114.554 -0.040 0.000 2.916 37 T HA 0.483 4.835 4.350 0.003 0.000 0.305 37 T C -2.725 171.964 174.700 -0.019 0.000 1.119 37 T CA -1.830 60.252 62.100 -0.030 0.000 1.008 37 T CB 2.139 70.989 68.868 -0.029 0.000 1.129 37 T HN 0.019 nan 8.240 nan 0.000 0.480 38 P HA 0.279 nan 4.420 nan 0.000 0.262 38 P C 0.878 178.173 177.300 -0.008 0.000 1.182 38 P CA 1.394 64.487 63.100 -0.011 0.000 0.761 38 P CB 0.316 32.010 31.700 -0.010 0.000 0.795 39 G N 1.904 110.701 108.800 -0.006 0.000 2.254 39 G HA2 -0.176 3.786 3.960 0.003 0.000 0.225 39 G HA3 -0.176 3.786 3.960 0.003 0.000 0.225 39 G C 0.461 175.361 174.900 -0.001 0.000 1.003 39 G CA -0.027 45.071 45.100 -0.003 0.000 0.622 39 G HN 0.841 nan 8.290 nan 0.000 0.507 40 A N 0.429 123.248 122.820 -0.002 0.000 2.425 40 A HA 0.625 4.946 4.320 0.003 0.000 0.242 40 A C 0.633 178.221 177.584 0.006 0.000 1.077 40 A CA 1.344 53.383 52.037 0.003 0.000 0.781 40 A CB 0.299 19.300 19.000 0.002 0.000 1.020 40 A HN 0.781 nan 8.150 nan 0.000 0.494 41 T N 1.907 116.468 114.554 0.012 0.000 2.767 41 T HA 0.508 4.859 4.350 0.003 0.000 0.288 41 T C -0.050 174.662 174.700 0.020 0.000 0.963 41 T CA 0.125 62.233 62.100 0.013 0.000 1.019 41 T CB 0.203 69.079 68.868 0.012 0.000 0.923 41 T HN 0.695 nan 8.240 nan 0.000 0.468 42 I N 0.777 121.357 120.570 0.017 0.000 2.740 42 I HA 0.712 4.884 4.170 0.003 0.000 0.303 42 I C -0.665 175.464 176.117 0.019 0.000 1.044 42 I CA -1.071 60.244 61.300 0.025 0.000 1.064 42 I CB 2.129 40.142 38.000 0.023 0.000 1.249 42 I HN 0.509 nan 8.210 nan 0.000 0.433 43 Q N 3.419 123.232 119.800 0.022 0.000 2.353 43 Q HA 0.687 5.028 4.340 0.003 0.000 0.268 43 Q C -1.820 174.186 176.000 0.011 0.000 1.045 43 Q CA -0.931 54.880 55.803 0.013 0.000 0.811 43 Q CB 2.387 31.131 28.738 0.009 0.000 1.305 43 Q HN 0.754 nan 8.270 nan 0.000 0.447 44 V N 6.081 125.996 119.914 0.001 0.000 2.465 44 V HA 0.146 4.268 4.120 0.003 0.000 0.279 44 V C 0.758 176.843 176.094 -0.016 0.000 1.045 44 V CA 0.034 62.330 62.300 -0.007 0.000 0.938 44 V CB 1.249 33.063 31.823 -0.014 0.000 0.986 44 V HN 0.901 nan 8.190 nan 0.000 0.467 45 L N 3.001 124.211 121.223 -0.022 0.000 2.425 45 L HA 0.435 4.777 4.340 0.003 0.000 0.215 45 L C 0.790 177.629 176.870 -0.053 0.000 1.065 45 L CA 0.520 55.343 54.840 -0.028 0.000 0.842 45 L CB 0.432 42.478 42.059 -0.021 0.000 1.033 45 L HN 0.688 nan 8.230 nan 0.000 0.474 46 E N -0.487 119.663 120.200 -0.083 0.000 2.388 46 E HA 0.238 4.589 4.350 0.003 0.000 0.289 46 E C -1.459 175.010 176.600 -0.218 0.000 0.944 46 E CA -0.145 56.151 56.400 -0.173 0.000 0.792 46 E CB 2.048 31.652 29.700 -0.161 0.000 1.239 46 E HN -0.167 nan 8.360 nan 0.000 0.412 47 S N 3.596 119.106 115.700 -0.317 0.000 2.620 47 S HA 0.256 4.727 4.470 0.003 0.000 0.244 47 S C -1.286 173.067 174.600 -0.412 0.000 1.192 47 S CA -0.644 57.406 58.200 -0.251 0.000 1.148 47 S CB -0.025 63.111 63.200 -0.107 0.000 1.106 47 S HN 0.625 nan 8.310 nan 0.000 0.474 48 H N 3.216 122.291 119.070 0.008 0.000 3.199 48 H HA -0.054 4.504 4.556 0.004 0.000 0.267 48 H C -2.027 173.306 175.328 0.007 0.000 0.848 48 H CA -0.462 55.591 56.048 0.007 0.000 1.426 48 H CB -0.197 29.569 29.762 0.006 0.000 1.350 48 H HN 0.368 nan 8.280 nan 0.000 0.527 49 P HA -0.183 nan 4.420 nan 0.000 0.231 49 P C 1.143 178.473 177.300 0.050 0.000 1.168 49 P CA 1.384 64.525 63.100 0.068 0.000 0.779 49 P CB 0.183 31.919 31.700 0.061 0.000 0.844 50 M N -4.386 115.245 119.600 0.053 0.000 7.319 50 M HA -0.296 4.185 4.480 0.003 0.000 0.271 50 M C 0.813 177.148 176.300 0.058 0.000 0.480 50 M CA 1.906 57.247 55.300 0.069 0.000 1.311 50 M CB -3.019 29.624 32.600 0.073 0.000 0.421 50 M HN 0.205 nan 8.290 nan 0.000 0.369 51 G N 0.715 109.551 108.800 0.061 0.000 2.846 51 G HA2 0.084 4.046 3.960 0.003 0.000 0.660 51 G HA3 0.084 4.046 3.960 0.003 0.000 0.660 51 G C -2.399 172.538 174.900 0.063 0.000 1.464 51 G CA -0.257 44.869 45.100 0.044 0.000 0.891 51 G HN 0.981 nan 8.290 nan 0.000 0.552 52 P HA 0.458 nan 4.420 nan 0.000 0.272 52 P C 0.093 177.401 177.300 0.013 0.000 1.230 52 P CA -0.436 62.684 63.100 0.033 0.000 0.788 52 P CB 0.559 32.282 31.700 0.038 0.000 0.949 53 I N 2.256 122.829 120.570 0.005 0.000 2.395 53 I HA 0.190 4.361 4.170 0.003 0.000 0.289 53 I C 0.725 176.844 176.117 0.004 0.000 1.023 53 I CA -0.774 60.518 61.300 -0.014 0.000 1.350 53 I CB -0.248 37.748 38.000 -0.007 0.000 1.409 53 I HN 0.177 nan 8.210 nan 0.000 0.507 54 I N 7.156 127.717 120.570 -0.015 0.000 2.315 54 I HA 0.414 4.585 4.170 0.003 0.000 0.291 54 I C 0.357 176.482 176.117 0.013 0.000 1.006 54 I CA -0.452 60.852 61.300 0.007 0.000 1.265 54 I CB 0.781 38.773 38.000 -0.012 0.000 1.387 54 I HN 0.489 nan 8.210 nan 0.000 0.475 55 I N 1.985 122.587 120.570 0.054 0.000 2.957 55 I HA 0.743 4.915 4.170 0.003 0.000 0.310 55 I C -0.254 175.909 176.117 0.077 0.000 1.063 55 I CA -0.753 60.585 61.300 0.063 0.000 1.033 55 I CB 2.350 40.403 38.000 0.089 0.000 1.230 55 I HN 0.416 nan 8.210 nan 0.000 0.447 56 S N 2.308 118.046 115.700 0.064 0.000 2.519 56 S HA 0.757 5.229 4.470 0.003 0.000 0.309 56 S C -1.052 173.603 174.600 0.093 0.000 1.100 56 S CA -0.437 57.799 58.200 0.060 0.000 1.059 56 S CB 1.436 64.646 63.200 0.015 0.000 1.008 56 S HN 0.502 nan 8.310 nan 0.000 0.478 57 V N 3.906 123.908 119.914 0.146 0.000 2.525 57 V HA 0.655 4.777 4.120 0.003 0.000 0.299 57 V C 1.002 177.165 176.094 0.115 0.000 1.034 57 V CA -0.086 62.292 62.300 0.130 0.000 0.863 57 V CB 0.880 32.796 31.823 0.156 0.000 0.999 57 V HN 1.327 nan 8.190 nan 0.000 0.423 58 G N 3.368 112.208 108.800 0.067 0.000 2.283 58 G HA2 0.043 4.005 3.960 0.003 0.000 0.280 58 G HA3 0.043 4.005 3.960 0.003 0.000 0.280 58 G C 1.184 176.106 174.900 0.038 0.000 1.029 58 G CA 0.812 45.942 45.100 0.051 0.000 0.840 58 G HN 2.428 nan 8.290 nan 0.000 0.505 59 G N -3.341 105.474 108.800 0.026 0.000 2.159 59 G HA2 0.006 3.968 3.960 0.003 0.000 0.256 59 G HA3 0.006 3.968 3.960 0.003 0.000 0.256 59 G C 0.291 175.176 174.900 -0.026 0.000 0.977 59 G CA 0.612 45.712 45.100 0.001 0.000 0.652 59 G HN 1.719 nan 8.290 nan 0.000 0.531 60 V N 0.688 120.589 119.914 -0.022 0.000 2.555 60 V HA 0.629 4.750 4.120 0.003 0.000 0.302 60 V C 0.673 176.606 176.094 -0.267 0.000 1.038 60 V CA -1.081 61.130 62.300 -0.149 0.000 0.887 60 V CB 1.842 33.593 31.823 -0.120 0.000 0.991 60 V HN 0.409 nan 8.190 nan 0.000 0.434 61 R N 2.841 123.095 120.500 -0.410 0.000 2.297 61 R HA 0.626 4.968 4.340 0.003 0.000 0.308 61 R C -1.795 174.103 176.300 -0.670 0.000 1.029 61 R CA -0.189 55.709 56.100 -0.336 0.000 0.929 61 R CB 0.756 30.938 30.300 -0.198 0.000 1.046 61 R HN 0.574 nan 8.270 nan 0.000 0.461 62 F N 1.109 121.056 119.950 -0.006 0.000 2.599 62 F HA 0.542 5.069 4.527 -0.001 0.000 0.311 62 F C -0.154 175.642 175.800 -0.006 0.000 1.076 62 F CA -0.848 57.149 58.000 -0.005 0.000 0.937 62 F CB 2.178 41.175 39.000 -0.005 0.000 1.282 62 F HN 0.543 nan 8.300 nan 0.000 0.460 63 A N 3.087 126.025 122.820 0.197 0.000 2.288 63 A HA 0.790 5.112 4.320 0.003 0.000 0.320 63 A C -1.151 176.495 177.584 0.103 0.000 1.217 63 A CA -0.609 51.494 52.037 0.110 0.000 0.840 63 A CB 0.801 19.842 19.000 0.068 0.000 1.179 63 A HN 0.822 nan 8.150 nan 0.000 0.504 64 I N 2.315 122.924 120.570 0.066 0.000 2.545 64 I HA 0.645 4.817 4.170 0.003 0.000 0.292 64 I C 0.662 176.794 176.117 0.024 0.000 1.040 64 I CA -0.644 60.679 61.300 0.037 0.000 1.068 64 I CB 1.698 39.710 38.000 0.020 0.000 1.251 64 I HN 0.740 nan 8.210 nan 0.000 0.424 65 G N 4.564 113.375 108.800 0.018 0.000 2.491 65 G HA2 0.002 3.963 3.960 0.003 0.000 0.238 65 G HA3 0.002 3.963 3.960 0.003 0.000 0.238 65 G C 0.421 175.327 174.900 0.010 0.000 1.277 65 G CA -0.249 44.860 45.100 0.015 0.000 0.851 65 G HN 0.844 nan 8.290 nan 0.000 0.573 66 K N 1.212 121.619 120.400 0.012 0.000 2.148 66 K HA -0.014 4.307 4.320 0.003 0.000 0.204 66 K C 2.476 179.079 176.600 0.005 0.000 1.050 66 K CA 1.812 58.105 56.287 0.009 0.000 0.942 66 K CB -0.456 32.052 32.500 0.014 0.000 0.724 66 K HN 0.524 nan 8.250 nan 0.000 0.446 67 G N 0.852 109.655 108.800 0.005 0.000 2.453 67 G HA2 -0.239 3.723 3.960 0.003 0.000 0.215 67 G HA3 -0.239 3.723 3.960 0.003 0.000 0.215 67 G C 1.343 176.242 174.900 -0.002 0.000 1.201 67 G CA 0.834 45.935 45.100 0.002 0.000 0.784 67 G HN 0.272 nan 8.290 nan 0.000 0.545 68 L N 1.532 122.753 121.223 -0.003 0.000 2.012 68 L HA 0.027 4.368 4.340 0.003 0.000 0.210 68 L C 3.179 180.042 176.870 -0.011 0.000 1.073 68 L CA 2.150 56.985 54.840 -0.009 0.000 0.748 68 L CB -0.822 41.230 42.059 -0.012 0.000 0.891 68 L HN 0.273 nan 8.230 nan 0.000 0.431 69 A N -0.869 121.947 122.820 -0.007 0.000 2.024 69 A HA -0.131 4.191 4.320 0.003 0.000 0.220 69 A C 2.258 179.838 177.584 -0.007 0.000 1.164 69 A CA 1.514 53.547 52.037 -0.007 0.000 0.643 69 A CB -1.427 17.572 19.000 -0.003 0.000 0.806 69 A HN 0.531 nan 8.150 nan 0.000 0.451 70 G N -1.021 107.776 108.800 -0.005 0.000 2.559 70 G HA2 -0.099 3.863 3.960 0.003 0.000 0.216 70 G HA3 -0.099 3.863 3.960 0.003 0.000 0.216 70 G C 1.521 176.418 174.900 -0.006 0.000 1.126 70 G CA 0.537 45.634 45.100 -0.004 0.000 0.778 70 G HN 0.597 nan 8.290 nan 0.000 0.543 71 R N -0.625 119.870 120.500 -0.008 0.000 2.334 71 R HA 0.198 4.540 4.340 0.003 0.000 0.216 71 R C -0.248 176.045 176.300 -0.012 0.000 0.905 71 R CA -0.159 55.935 56.100 -0.010 0.000 1.064 71 R CB 0.800 31.093 30.300 -0.011 0.000 1.046 71 R HN 0.179 nan 8.270 nan 0.000 0.508 72 V N 2.718 122.624 119.914 -0.013 0.000 2.364 72 V HA 0.213 4.335 4.120 0.003 0.000 0.272 72 V C 0.044 176.131 176.094 -0.011 0.000 1.036 72 V CA -0.353 61.938 62.300 -0.015 0.000 0.880 72 V CB 1.325 33.136 31.823 -0.019 0.000 0.991 72 V HN 0.135 nan 8.190 nan 0.000 0.460 73 M N 5.577 125.171 119.600 -0.010 0.000 2.144 73 M HA 0.485 4.966 4.480 0.003 0.000 0.356 73 M C -0.562 175.734 176.300 -0.007 0.000 1.217 73 M CA -0.322 54.974 55.300 -0.007 0.000 1.087 73 M CB 1.209 33.805 32.600 -0.007 0.000 1.609 73 M HN 0.338 nan 8.290 nan 0.000 0.467 74 V N 3.843 123.754 119.914 -0.005 0.000 2.588 74 V HA 0.458 4.579 4.120 0.003 0.000 0.304 74 V C 0.128 176.220 176.094 -0.003 0.000 1.042 74 V CA -0.986 61.312 62.300 -0.004 0.000 0.877 74 V CB 2.312 34.133 31.823 -0.003 0.000 0.996 74 V HN 0.792 nan 8.190 nan 0.000 0.425 75 R N 3.943 124.441 120.500 -0.002 0.000 2.248 75 R HA 0.272 4.613 4.340 0.003 0.000 0.337 75 R C 0.041 176.341 176.300 -0.001 0.000 1.085 75 R CA -0.379 55.720 56.100 -0.002 0.000 0.934 75 R CB 0.356 30.655 30.300 -0.001 0.000 1.034 75 R HN 0.709 nan 8.270 nan 0.000 0.465 76 K N 5.387 125.787 120.400 -0.001 0.000 2.276 76 K HA 0.159 4.481 4.320 0.003 0.000 0.283 76 K C -0.332 176.268 176.600 -0.000 0.000 1.044 76 K CA -0.392 55.894 56.287 -0.001 0.000 0.944 76 K CB 0.665 33.165 32.500 -0.001 0.000 1.012 76 K HN 0.510 nan 8.250 nan 0.000 0.472 77 L N 0.000 121.223 121.223 0.000 0.000 2.949 77 L HA 0.000 4.342 4.340 0.003 0.000 0.249 77 L CA 0.000 54.840 54.840 0.001 0.000 0.813 77 L CB 0.000 42.060 42.059 0.001 0.000 0.961 77 L HN 0.000 nan 8.230 nan 0.000 0.502