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 2rsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAMTMEHKDR PLVRVILTNT GSHPVKQRSV YITALLDSGA DITIISEEDW DATA SEQUENCE PTDWPVMEAA XXXXXXXXXG IPMRKSRDMI ELGVINRDGS LERPLLLFPA DATA SEQUENCE VAMVRGSILG RDCLQGLGLR LTNL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.013 0.000 1.165 1 L CA 0.000 54.849 54.840 0.014 0.000 0.813 1 L CB 0.000 42.069 42.059 0.016 0.000 0.961 2 A N 5.531 128.359 122.820 0.013 0.000 2.408 2 A HA 0.886 5.206 4.320 0.000 0.000 0.295 2 A C -1.261 176.331 177.584 0.013 0.000 1.040 2 A CA -0.299 51.745 52.037 0.012 0.000 0.707 2 A CB 1.599 20.605 19.000 0.011 0.000 1.235 2 A HN 0.843 nan 8.150 nan 0.000 0.418 3 M N 2.375 121.983 119.600 0.014 0.000 2.224 3 M HA 0.404 4.884 4.480 0.000 0.000 0.281 3 M C -0.736 175.573 176.300 0.015 0.000 1.025 3 M CA 0.049 55.358 55.300 0.015 0.000 0.954 3 M CB 1.996 34.606 32.600 0.017 0.000 1.639 3 M HN 0.635 nan 8.290 nan 0.000 0.461 4 T N 5.486 120.049 114.554 0.015 0.000 2.901 4 T HA 0.332 4.682 4.350 0.000 0.000 0.301 4 T C 0.097 174.809 174.700 0.020 0.000 1.012 4 T CA -0.212 61.898 62.100 0.016 0.000 1.135 4 T CB 0.381 69.258 68.868 0.015 0.000 0.936 4 T HN 0.535 nan 8.240 nan 0.000 0.539 5 M N 3.622 123.235 119.600 0.022 0.000 2.162 5 M HA 0.328 4.808 4.480 0.000 0.000 0.356 5 M C 0.300 176.623 176.300 0.038 0.000 1.303 5 M CA 0.228 55.545 55.300 0.028 0.000 1.116 5 M CB 0.282 32.897 32.600 0.025 0.000 1.632 5 M HN 0.626 nan 8.290 nan 0.000 0.469 6 E N 0.506 120.735 120.200 0.048 0.000 2.266 6 E HA 0.200 4.550 4.350 0.000 0.000 0.268 6 E C 0.451 177.119 176.600 0.113 0.000 0.879 6 E CA -0.402 56.037 56.400 0.065 0.000 0.762 6 E CB 2.383 32.107 29.700 0.040 0.000 1.199 6 E HN 0.696 nan 8.360 nan 0.000 0.422 7 H N 4.081 123.154 119.070 0.004 0.000 2.321 7 H HA -0.129 4.427 4.556 0.000 0.000 0.300 7 H C 1.783 177.113 175.328 0.004 0.000 1.087 7 H CA 2.039 58.090 56.048 0.004 0.000 1.319 7 H CB 0.516 30.281 29.762 0.004 0.000 1.379 7 H HN 0.400 nan 8.280 nan 0.000 0.501 8 K N -0.070 120.255 120.400 -0.125 0.000 2.228 8 K HA -0.005 4.315 4.320 0.000 0.000 0.202 8 K C -0.325 176.220 176.600 -0.092 0.000 1.051 8 K CA 0.823 56.985 56.287 -0.208 0.000 0.960 8 K CB 0.418 32.821 32.500 -0.161 0.000 0.743 8 K HN 0.174 nan 8.250 nan 0.000 0.458 9 D N 1.898 122.277 120.400 -0.034 0.000 2.344 9 D HA 0.197 4.837 4.640 0.000 0.000 0.239 9 D C -0.638 175.667 176.300 0.008 0.000 1.064 9 D CA -0.445 53.548 54.000 -0.012 0.000 0.829 9 D CB 1.629 42.427 40.800 -0.003 0.000 1.129 9 D HN 0.079 nan 8.370 nan 0.000 0.506 10 R N 2.049 122.553 120.500 0.007 0.000 2.594 10 R HA 0.190 4.530 4.340 0.000 0.000 0.272 10 R C -1.948 174.363 176.300 0.019 0.000 1.074 10 R CA -1.165 54.946 56.100 0.018 0.000 1.105 10 R CB 0.309 30.618 30.300 0.015 0.000 1.008 10 R HN 0.184 nan 8.270 nan 0.000 0.472 11 P HA 0.081 nan 4.420 nan 0.000 0.244 11 P C -0.771 176.542 177.300 0.022 0.000 1.769 11 P CA 0.270 63.383 63.100 0.022 0.000 1.102 11 P CB 0.069 31.782 31.700 0.023 0.000 1.937 12 L N 2.965 124.201 121.223 0.021 0.000 2.325 12 L HA 0.568 4.908 4.340 0.000 0.000 0.279 12 L C 0.771 177.656 176.870 0.026 0.000 1.054 12 L CA -0.973 53.881 54.840 0.023 0.000 0.804 12 L CB 1.700 43.772 42.059 0.021 0.000 1.200 12 L HN 0.100 nan 8.230 nan 0.000 0.436 13 V N 0.009 119.942 119.914 0.032 0.000 3.102 13 V HA 0.614 4.734 4.120 0.000 0.000 0.312 13 V C -0.467 175.655 176.094 0.047 0.000 1.135 13 V CA -1.188 61.133 62.300 0.036 0.000 1.022 13 V CB 1.953 33.797 31.823 0.034 0.000 1.056 13 V HN 0.680 nan 8.190 nan 0.000 0.436 14 R N 0.822 121.357 120.500 0.058 0.000 2.457 14 R HA 0.826 5.166 4.340 0.000 0.000 0.284 14 R C -1.254 175.100 176.300 0.089 0.000 1.024 14 R CA -0.553 55.600 56.100 0.087 0.000 1.025 14 R CB 1.886 32.258 30.300 0.121 0.000 1.063 14 R HN 0.650 nan 8.270 nan 0.000 0.493 15 V N 3.917 123.885 119.914 0.089 0.000 2.789 15 V HA 0.414 4.534 4.120 0.000 0.000 0.311 15 V C -0.454 175.626 176.094 -0.024 0.000 1.073 15 V CA -0.896 61.430 62.300 0.044 0.000 0.921 15 V CB 2.208 34.054 31.823 0.038 0.000 1.009 15 V HN 0.656 nan 8.190 nan 0.000 0.426 16 I N 4.672 125.179 120.570 -0.105 0.000 2.412 16 I HA 0.587 4.757 4.170 0.000 0.000 0.296 16 I C -1.138 174.883 176.117 -0.159 0.000 0.987 16 I CA -0.421 60.684 61.300 -0.326 0.000 1.180 16 I CB 1.118 38.858 38.000 -0.432 0.000 1.340 16 I HN 0.524 nan 8.210 nan 0.000 0.455 17 L N 6.807 127.959 121.223 -0.118 0.000 2.317 17 L HA 0.556 4.896 4.340 0.000 0.000 0.281 17 L C -0.561 176.360 176.870 0.084 0.000 1.024 17 L CA -0.484 54.385 54.840 0.049 0.000 0.810 17 L CB 1.920 44.072 42.059 0.155 0.000 1.240 17 L HN 0.576 nan 8.230 nan 0.000 0.427 18 T N 1.527 116.088 114.554 0.012 0.000 2.841 18 T HA 0.195 4.545 4.350 0.000 0.000 0.285 18 T C -0.405 174.117 174.700 -0.297 0.000 0.991 18 T CA -0.583 61.465 62.100 -0.087 0.000 0.966 18 T CB 1.383 70.187 68.868 -0.106 0.000 0.962 18 T HN 0.501 nan 8.240 nan 0.000 0.438 19 N N 1.689 120.004 118.700 -0.642 0.000 2.411 19 N HA 0.167 4.907 4.740 0.000 0.000 0.259 19 N C 1.349 176.566 175.510 -0.488 0.000 1.103 19 N CA -0.219 52.299 53.050 -0.887 0.000 0.954 19 N CB 0.673 38.160 38.487 -1.666 0.000 1.085 19 N HN 0.662 nan 8.380 nan 0.000 0.485 20 T N 0.494 114.826 114.554 -0.370 0.000 3.086 20 T HA 0.197 4.547 4.350 0.000 0.000 0.250 20 T C 1.068 175.609 174.700 -0.266 0.000 1.074 20 T CA -0.435 61.505 62.100 -0.266 0.000 0.988 20 T CB -0.297 68.443 68.868 -0.214 0.000 0.988 20 T HN 0.432 nan 8.240 nan 0.000 0.530 21 G N 1.646 110.237 108.800 -0.348 0.000 2.341 21 G HA2 0.138 4.098 3.960 0.000 0.000 0.231 21 G HA3 0.138 4.098 3.960 0.000 0.000 0.231 21 G C 0.893 175.533 174.900 -0.434 0.000 1.206 21 G CA 0.212 45.058 45.100 -0.422 0.000 0.865 21 G HN 0.534 nan 8.290 nan 0.000 0.515 22 S N 1.629 117.089 115.700 -0.400 0.000 2.660 22 S HA 0.023 4.493 4.470 0.000 0.000 0.228 22 S C 0.830 175.254 174.600 -0.294 0.000 0.966 22 S CA 0.506 58.547 58.200 -0.265 0.000 0.940 22 S CB -0.561 62.574 63.200 -0.108 0.000 0.773 22 S HN 0.887 nan 8.310 nan 0.000 0.535 23 H N -0.506 118.535 119.070 -0.048 0.000 2.907 23 H HA 0.658 5.214 4.556 -0.000 0.000 0.361 23 H C -3.176 172.120 175.328 -0.054 0.000 1.194 23 H CA -2.312 53.715 56.048 -0.035 0.000 1.152 23 H CB 0.333 30.087 29.762 -0.013 0.000 1.867 23 H HN 0.109 nan 8.280 nan 0.000 0.561 24 P HA 0.267 nan 4.420 nan 0.000 0.281 24 P C -0.466 176.926 177.300 0.152 0.000 1.249 24 P CA -0.470 62.688 63.100 0.096 0.000 0.810 24 P CB 1.986 33.721 31.700 0.059 0.000 1.008 25 V N -1.044 118.928 119.914 0.097 0.000 3.012 25 V HA 0.383 4.503 4.120 0.000 0.000 0.307 25 V C 1.120 177.290 176.094 0.127 0.000 1.166 25 V CA -0.922 61.462 62.300 0.142 0.000 0.974 25 V CB 1.941 33.839 31.823 0.125 0.000 1.040 25 V HN 0.381 nan 8.190 nan 0.000 0.428 26 K N 0.687 121.171 120.400 0.140 0.000 2.057 26 K HA 0.039 4.359 4.320 0.000 0.000 0.207 26 K C 0.526 177.186 176.600 0.100 0.000 1.049 26 K CA 1.588 57.931 56.287 0.092 0.000 0.931 26 K CB -0.020 32.515 32.500 0.058 0.000 0.714 26 K HN 0.754 nan 8.250 nan 0.000 0.440 27 Q N -0.291 119.615 119.800 0.176 0.000 2.310 27 Q HA 0.230 4.570 4.340 0.000 0.000 0.270 27 Q C -0.063 176.126 176.000 0.315 0.000 1.025 27 Q CA -0.319 55.590 55.803 0.175 0.000 0.772 27 Q CB 2.222 31.017 28.738 0.094 0.000 1.253 27 Q HN -0.012 nan 8.270 nan 0.000 0.450 28 R N 0.529 121.126 120.500 0.162 0.000 2.100 28 R HA 0.137 4.477 4.340 0.000 0.000 0.220 28 R C 0.057 176.436 176.300 0.131 0.000 1.091 28 R CA 0.868 57.005 56.100 0.062 0.000 0.986 28 R CB 0.638 30.926 30.300 -0.020 0.000 0.888 28 R HN 0.339 nan 8.270 nan 0.000 0.444 29 S N -0.246 115.541 115.700 0.145 0.000 2.500 29 S HA 0.544 5.014 4.470 0.000 0.000 0.301 29 S C -1.310 173.308 174.600 0.031 0.000 1.092 29 S CA -0.701 57.543 58.200 0.074 0.000 1.030 29 S CB 2.055 65.237 63.200 -0.029 0.000 1.031 29 S HN 0.132 nan 8.310 nan 0.000 0.483 30 V N 0.911 120.780 119.914 -0.075 0.000 3.007 30 V HA 0.693 4.813 4.120 0.000 0.000 0.311 30 V C -1.975 173.954 176.094 -0.275 0.000 1.120 30 V CA -0.958 61.269 62.300 -0.122 0.000 0.980 30 V CB 1.189 32.884 31.823 -0.214 0.000 1.033 30 V HN 0.786 nan 8.190 nan 0.000 0.429 31 Y N 4.070 124.356 120.300 -0.023 0.000 2.330 31 Y HA 0.825 5.375 4.550 -0.000 0.000 0.336 31 Y C 0.440 176.328 175.900 -0.020 0.000 1.036 31 Y CA -0.292 57.802 58.100 -0.009 0.000 1.125 31 Y CB 1.758 40.213 38.460 -0.008 0.000 1.194 31 Y HN 0.895 nan 8.280 nan 0.000 0.469 32 I N -1.595 119.041 120.570 0.110 0.000 3.343 32 I HA 0.825 4.995 4.170 0.000 0.000 0.315 32 I C -0.909 175.255 176.117 0.078 0.000 1.153 32 I CA -0.929 60.411 61.300 0.067 0.000 0.952 32 I CB 2.605 40.627 38.000 0.036 0.000 1.287 32 I HN 0.300 nan 8.210 nan 0.000 0.472 33 T N 1.545 116.133 114.554 0.056 0.000 2.876 33 T HA 0.847 5.197 4.350 0.000 0.000 0.289 33 T C -0.737 173.990 174.700 0.044 0.000 1.014 33 T CA -0.494 61.637 62.100 0.051 0.000 0.986 33 T CB 1.675 70.566 68.868 0.039 0.000 1.021 33 T HN 0.939 nan 8.240 nan 0.000 0.458 34 A N 2.091 124.937 122.820 0.042 0.000 2.556 34 A HA 0.834 5.154 4.320 0.000 0.000 0.294 34 A C -1.479 176.125 177.584 0.033 0.000 1.091 34 A CA -0.749 51.312 52.037 0.039 0.000 0.704 34 A CB 1.320 20.347 19.000 0.045 0.000 1.300 34 A HN 0.760 nan 8.150 nan 0.000 0.406 35 L N 1.187 122.428 121.223 0.030 0.000 2.312 35 L HA 0.565 4.905 4.340 0.000 0.000 0.281 35 L C -0.715 176.170 176.870 0.026 0.000 1.070 35 L CA -0.207 54.649 54.840 0.026 0.000 0.805 35 L CB 0.662 42.736 42.059 0.024 0.000 1.174 35 L HN 0.575 nan 8.230 nan 0.000 0.434 36 L N 4.989 126.227 121.223 0.024 0.000 2.342 36 L HA 0.254 4.594 4.340 0.000 0.000 0.285 36 L C -0.492 176.391 176.870 0.021 0.000 1.095 36 L CA -0.008 54.846 54.840 0.023 0.000 0.843 36 L CB 0.147 42.219 42.059 0.022 0.000 1.201 36 L HN 0.608 nan 8.230 nan 0.000 0.445 37 D N 1.527 121.939 120.400 0.020 0.000 2.461 37 D HA 0.121 4.761 4.640 0.000 0.000 0.240 37 D C 1.057 177.366 176.300 0.016 0.000 1.094 37 D CA -0.321 53.690 54.000 0.018 0.000 0.868 37 D CB 1.481 42.292 40.800 0.018 0.000 1.062 37 D HN 0.471 nan 8.370 nan 0.000 0.530 38 S N 1.360 117.069 115.700 0.014 0.000 2.481 38 S HA -0.013 4.457 4.470 0.000 0.000 0.231 38 S C 1.794 176.400 174.600 0.010 0.000 0.996 38 S CA 0.547 58.755 58.200 0.012 0.000 0.942 38 S CB 0.148 63.355 63.200 0.011 0.000 0.768 38 S HN 0.396 nan 8.310 nan 0.000 0.520 39 G N 0.470 109.276 108.800 0.010 0.000 3.042 39 G HA2 0.530 4.490 3.960 0.000 0.000 0.212 39 G HA3 0.530 4.490 3.960 0.000 0.000 0.212 39 G C 0.268 175.173 174.900 0.008 0.000 1.166 39 G CA 0.157 45.262 45.100 0.008 0.000 0.767 39 G HN 0.761 nan 8.290 nan 0.000 0.546 40 A N 0.352 123.178 122.820 0.010 0.000 2.292 40 A HA 0.534 4.854 4.320 0.000 0.000 0.319 40 A C 0.688 178.278 177.584 0.009 0.000 1.206 40 A CA -0.490 51.552 52.037 0.009 0.000 0.835 40 A CB 0.897 19.903 19.000 0.011 0.000 1.164 40 A HN 0.056 nan 8.150 nan 0.000 0.505 41 D N 0.929 121.334 120.400 0.007 0.000 2.183 41 D HA 0.002 4.642 4.640 0.000 0.000 0.203 41 D C 0.804 177.110 176.300 0.011 0.000 0.969 41 D CA 1.713 55.718 54.000 0.008 0.000 0.842 41 D CB -0.032 40.771 40.800 0.006 0.000 0.957 41 D HN 0.729 nan 8.370 nan 0.000 0.484 42 I N -2.948 117.628 120.570 0.011 0.000 2.934 42 I HA 0.380 4.550 4.170 0.000 0.000 0.306 42 I C -0.409 175.717 176.117 0.016 0.000 1.110 42 I CA -0.887 60.422 61.300 0.015 0.000 1.019 42 I CB 2.319 40.326 38.000 0.012 0.000 1.227 42 I HN -0.442 nan 8.210 nan 0.000 0.434 43 T N 5.120 119.688 114.554 0.023 0.000 2.832 43 T HA 0.587 4.937 4.350 0.000 0.000 0.296 43 T C -0.170 174.541 174.700 0.019 0.000 0.968 43 T CA 0.120 62.237 62.100 0.028 0.000 1.107 43 T CB 0.232 69.125 68.868 0.042 0.000 0.916 43 T HN 0.348 nan 8.240 nan 0.000 0.517 44 I N 4.284 124.865 120.570 0.017 0.000 2.533 44 I HA 0.391 4.561 4.170 0.000 0.000 0.290 44 I C -0.591 175.535 176.117 0.016 0.000 1.056 44 I CA -1.089 60.209 61.300 -0.004 0.000 1.057 44 I CB 1.928 39.921 38.000 -0.012 0.000 1.240 44 I HN 0.321 nan 8.210 nan 0.000 0.423 45 I N 4.106 124.684 120.570 0.013 0.000 2.396 45 I HA 0.204 4.374 4.170 0.000 0.000 0.292 45 I C 0.872 177.020 176.117 0.052 0.000 0.999 45 I CA -0.225 61.126 61.300 0.086 0.000 1.310 45 I CB 1.546 39.692 38.000 0.244 0.000 1.404 45 I HN 0.650 nan 8.210 nan 0.000 0.496 46 S N 4.303 120.043 115.700 0.067 0.000 2.579 46 S HA 0.126 4.596 4.470 0.000 0.000 0.275 46 S C 0.906 175.550 174.600 0.074 0.000 1.345 46 S CA -0.390 57.839 58.200 0.047 0.000 1.031 46 S CB 1.043 64.267 63.200 0.041 0.000 0.892 46 S HN 0.611 nan 8.310 nan 0.000 0.529 47 E N 0.606 120.833 120.200 0.046 0.000 2.204 47 E HA -0.195 4.155 4.350 0.000 0.000 0.195 47 E C 1.910 178.567 176.600 0.094 0.000 0.990 47 E CA 1.195 57.642 56.400 0.079 0.000 0.821 47 E CB -0.072 29.652 29.700 0.040 0.000 0.750 47 E HN 0.910 nan 8.360 nan 0.000 0.477 48 E N 0.869 121.104 120.200 0.058 0.000 2.077 48 E HA -0.214 4.136 4.350 0.000 0.000 0.193 48 E C 1.109 177.728 176.600 0.032 0.000 0.989 48 E CA 1.417 57.839 56.400 0.037 0.000 0.800 48 E CB 0.175 29.889 29.700 0.023 0.000 0.746 48 E HN 0.157 nan 8.360 nan 0.000 0.452 49 D N -0.219 120.212 120.400 0.051 0.000 2.277 49 D HA -0.111 4.529 4.640 0.000 0.000 0.208 49 D C 0.119 176.418 176.300 -0.001 0.000 0.962 49 D CA 0.232 54.247 54.000 0.024 0.000 0.865 49 D CB -0.374 40.455 40.800 0.048 0.000 0.939 49 D HN 0.301 nan 8.370 nan 0.000 0.510 50 W N 3.228 124.439 121.300 -0.148 0.000 2.446 50 W HA 0.143 4.804 4.660 0.001 0.000 0.316 50 W C -2.342 173.990 176.519 -0.312 0.000 1.376 50 W CA -1.691 55.530 57.345 -0.206 0.000 1.300 50 W CB 0.438 29.847 29.460 -0.084 0.000 1.351 50 W HN -0.124 nan 8.180 nan 0.000 0.530 51 P HA -0.085 nan 4.420 nan 0.000 0.262 51 P C 1.200 178.120 177.300 -0.634 0.000 1.182 51 P CA 0.786 63.246 63.100 -1.066 0.000 0.761 51 P CB 0.633 31.245 31.700 -1.813 0.000 0.795 52 T N -0.647 113.745 114.554 -0.270 0.000 2.737 52 T HA -0.236 4.114 4.350 0.000 0.000 0.269 52 T C 0.913 175.627 174.700 0.024 0.000 1.040 52 T CA 1.722 63.791 62.100 -0.052 0.000 1.142 52 T CB -0.749 68.105 68.868 -0.023 0.000 0.861 52 T HN 0.443 nan 8.240 nan 0.000 0.456 53 D N -1.211 119.200 120.400 0.018 0.000 2.325 53 D HA 0.057 4.697 4.640 0.000 0.000 0.225 53 D C -0.506 175.984 176.300 0.318 0.000 1.096 53 D CA -0.654 53.430 54.000 0.140 0.000 0.844 53 D CB -0.632 40.251 40.800 0.138 0.000 0.925 53 D HN 0.458 nan 8.370 nan 0.000 0.513 54 W N 2.658 123.912 121.300 -0.076 0.000 2.345 54 W HA 0.352 5.012 4.660 -0.000 0.000 0.308 54 W C -2.130 174.578 176.519 0.315 0.000 1.273 54 W CA -3.098 54.242 57.345 -0.007 0.000 1.243 54 W CB 0.113 29.315 29.460 -0.431 0.000 1.260 54 W HN -0.127 nan 8.180 nan 0.000 0.509 55 P HA 0.098 nan 4.420 nan 0.000 0.269 55 P C -0.321 177.219 177.300 0.400 0.000 1.209 55 P CA 0.183 63.482 63.100 0.332 0.000 0.776 55 P CB 0.989 32.788 31.700 0.165 0.000 0.876 56 V N 0.100 120.162 119.914 0.248 0.000 3.141 56 V HA 0.884 5.004 4.120 0.000 0.000 0.312 56 V C -0.507 175.632 176.094 0.075 0.000 1.157 56 V CA -1.182 61.195 62.300 0.129 0.000 1.041 56 V CB 2.132 33.948 31.823 -0.012 0.000 1.071 56 V HN 0.670 nan 8.190 nan 0.000 0.441 57 M N 0.711 120.328 119.600 0.030 0.000 2.569 57 M HA 0.729 5.209 4.480 0.000 0.000 0.279 57 M C -1.187 175.104 176.300 -0.015 0.000 1.253 57 M CA -0.638 54.670 55.300 0.014 0.000 0.867 57 M CB 2.457 35.067 32.600 0.016 0.000 1.727 57 M HN 0.814 nan 8.290 nan 0.000 0.467 58 E N 1.547 121.737 120.200 -0.016 0.000 2.392 58 E HA 0.735 5.085 4.350 0.000 0.000 0.259 58 E C -0.845 175.736 176.600 -0.032 0.000 1.108 58 E CA -0.558 55.827 56.400 -0.025 0.000 0.916 58 E CB 0.534 30.223 29.700 -0.019 0.000 0.989 58 E HN 0.835 nan 8.360 nan 0.000 0.432 59 A N -0.180 122.619 122.820 -0.036 0.000 2.430 59 A HA 0.860 5.180 4.320 0.000 0.000 0.300 59 A C -0.899 176.664 177.584 -0.034 0.000 1.124 59 A CA -0.191 51.822 52.037 -0.041 0.000 0.766 59 A CB 1.639 20.611 19.000 -0.046 0.000 1.328 59 A HN 0.851 nan 8.150 nan 0.000 0.424 71 I N 1.823 122.387 120.570 -0.010 0.000 2.530 71 I HA 0.719 4.889 4.170 0.000 0.000 0.297 71 I C -1.826 174.281 176.117 -0.017 0.000 1.011 71 I CA -2.664 58.629 61.300 -0.013 0.000 1.107 71 I CB 2.516 40.508 38.000 -0.012 0.000 1.285 71 I HN 0.144 nan 8.210 nan 0.000 0.436 72 P HA 0.243 nan 4.420 nan 0.000 0.267 72 P C -1.258 176.022 177.300 -0.033 0.000 1.205 72 P CA -0.054 63.032 63.100 -0.023 0.000 0.765 72 P CB 0.547 32.235 31.700 -0.020 0.000 0.828 73 M N 0.964 120.541 119.600 -0.040 0.000 2.593 73 M HA 0.662 5.142 4.480 0.000 0.000 0.290 73 M C -0.577 175.682 176.300 -0.068 0.000 1.244 73 M CA -1.115 54.150 55.300 -0.059 0.000 0.857 73 M CB 2.957 35.521 32.600 -0.060 0.000 1.738 73 M HN 0.012 nan 8.290 nan 0.000 0.461 74 R N 0.495 120.935 120.500 -0.099 0.000 2.810 74 R HA 0.706 5.046 4.340 0.000 0.000 0.245 74 R C -0.879 175.344 176.300 -0.129 0.000 1.168 74 R CA -0.955 55.083 56.100 -0.103 0.000 1.096 74 R CB 1.622 31.854 30.300 -0.114 0.000 1.259 74 R HN 0.568 nan 8.270 nan 0.000 0.518 75 K N 0.063 120.400 120.400 -0.105 0.000 2.316 75 K HA 0.264 4.584 4.320 0.000 0.000 0.251 75 K C -0.803 175.765 176.600 -0.052 0.000 0.934 75 K CA -0.486 55.755 56.287 -0.077 0.000 0.802 75 K CB 2.245 34.725 32.500 -0.034 0.000 1.171 75 K HN 0.416 nan 8.250 nan 0.000 0.426 76 S N 1.327 117.020 115.700 -0.012 0.000 2.549 76 S HA 0.006 4.476 4.470 0.000 0.000 0.286 76 S C 1.227 176.018 174.600 0.317 0.000 1.314 76 S CA 0.126 58.428 58.200 0.171 0.000 1.062 76 S CB 0.669 64.079 63.200 0.351 0.000 0.865 76 S HN 0.708 nan 8.310 nan 0.000 0.498 77 R N 2.960 123.661 120.500 0.334 0.000 2.062 77 R HA 0.005 4.345 4.340 0.000 0.000 0.226 77 R C -0.218 176.334 176.300 0.419 0.000 1.125 77 R CA 0.968 57.247 56.100 0.298 0.000 0.966 77 R CB -0.138 30.316 30.300 0.256 0.000 0.861 77 R HN 0.624 nan 8.270 nan 0.000 0.433 78 D N 0.937 121.545 120.400 0.348 0.000 2.313 78 D HA 0.031 4.671 4.640 0.000 0.000 0.247 78 D C -0.271 175.969 176.300 -0.099 0.000 1.094 78 D CA -0.111 53.978 54.000 0.149 0.000 0.925 78 D CB 1.051 41.832 40.800 -0.031 0.000 1.188 78 D HN 0.174 nan 8.370 nan 0.000 0.430 79 M N 1.789 121.131 119.600 -0.430 0.000 2.217 79 M HA 0.203 4.683 4.480 0.000 0.000 0.354 79 M C -0.946 175.079 176.300 -0.459 0.000 1.225 79 M CA -0.143 54.584 55.300 -0.954 0.000 1.137 79 M CB 0.461 32.613 32.600 -0.747 0.000 1.576 79 M HN 0.164 nan 8.290 nan 0.000 0.461 80 I N 3.340 123.704 120.570 -0.345 0.000 2.562 80 I HA 0.351 4.521 4.170 0.000 0.000 0.301 80 I C -0.246 175.791 176.117 -0.133 0.000 1.003 80 I CA -0.448 60.757 61.300 -0.158 0.000 1.127 80 I CB 1.723 39.758 38.000 0.059 0.000 1.304 80 I HN 0.730 nan 8.210 nan 0.000 0.446 81 E N 5.009 125.141 120.200 -0.113 0.000 2.216 81 E HA 0.468 4.818 4.350 0.000 0.000 0.279 81 E C -1.601 174.977 176.600 -0.037 0.000 0.997 81 E CA -0.597 55.754 56.400 -0.081 0.000 0.817 81 E CB 1.815 31.462 29.700 -0.088 0.000 1.096 81 E HN 0.486 nan 8.360 nan 0.000 0.393 82 L N 4.111 125.321 121.223 -0.021 0.000 2.319 82 L HA 0.615 4.955 4.340 0.000 0.000 0.281 82 L C -0.531 176.334 176.870 -0.008 0.000 1.005 82 L CA -0.433 54.406 54.840 -0.001 0.000 0.828 82 L CB 1.331 43.403 42.059 0.022 0.000 1.227 82 L HN 0.661 nan 8.230 nan 0.000 0.415 83 G N 4.629 113.420 108.800 -0.016 0.000 2.437 83 G HA2 0.526 4.486 3.960 0.000 0.000 0.315 83 G HA3 0.526 4.486 3.960 0.000 0.000 0.315 83 G C -1.053 173.852 174.900 0.008 0.000 1.210 83 G CA -0.367 44.728 45.100 -0.008 0.000 0.943 83 G HN 0.378 nan 8.290 nan 0.000 0.471 84 V N 4.201 124.127 119.914 0.019 0.000 2.432 84 V HA 0.291 4.411 4.120 0.000 0.000 0.275 84 V C 0.314 176.430 176.094 0.036 0.000 1.043 84 V CA -0.357 61.961 62.300 0.029 0.000 0.925 84 V CB 1.039 32.878 31.823 0.026 0.000 0.985 84 V HN 0.569 nan 8.190 nan 0.000 0.466 85 I N 5.398 125.998 120.570 0.051 0.000 2.331 85 I HA 0.317 4.487 4.170 0.000 0.000 0.292 85 I C 0.513 176.656 176.117 0.044 0.000 0.998 85 I CA -0.304 61.031 61.300 0.058 0.000 1.267 85 I CB 0.806 38.862 38.000 0.095 0.000 1.386 85 I HN 0.584 nan 8.210 nan 0.000 0.476 86 N N 5.470 124.190 118.700 0.034 0.000 2.424 86 N HA 0.173 4.913 4.740 0.000 0.000 0.257 86 N C 1.109 176.634 175.510 0.025 0.000 1.250 86 N CA -0.486 52.579 53.050 0.026 0.000 0.946 86 N CB 0.943 39.443 38.487 0.021 0.000 1.175 86 N HN 0.452 nan 8.380 nan 0.000 0.477 87 R N 0.925 121.437 120.500 0.020 0.000 2.117 87 R HA -0.155 4.185 4.340 0.000 0.000 0.243 87 R C 0.690 176.997 176.300 0.012 0.000 1.143 87 R CA 1.381 57.490 56.100 0.015 0.000 0.968 87 R CB -0.610 29.697 30.300 0.012 0.000 0.863 87 R HN 0.683 nan 8.270 nan 0.000 0.444 88 D N -1.277 119.130 120.400 0.012 0.000 2.328 88 D HA 0.048 4.688 4.640 0.000 0.000 0.226 88 D C 1.071 177.378 176.300 0.011 0.000 1.066 88 D CA 0.766 54.772 54.000 0.010 0.000 0.861 88 D CB -0.053 40.753 40.800 0.009 0.000 0.912 88 D HN 0.312 nan 8.370 nan 0.000 0.521 89 G N 0.401 109.211 108.800 0.017 0.000 2.176 89 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 89 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 89 G C 0.369 175.285 174.900 0.027 0.000 0.979 89 G CA 0.346 45.459 45.100 0.022 0.000 0.641 89 G HN 0.787 nan 8.290 nan 0.000 0.530 90 S N 0.758 116.472 115.700 0.023 0.000 2.580 90 S HA 0.740 5.210 4.470 0.000 0.000 0.274 90 S C 0.225 174.841 174.600 0.027 0.000 1.329 90 S CA -0.727 57.486 58.200 0.022 0.000 1.036 90 S CB 1.842 65.052 63.200 0.016 0.000 0.919 90 S HN 0.470 nan 8.310 nan 0.000 0.515 91 L N 2.416 123.654 121.223 0.025 0.000 2.309 91 L HA 0.538 4.878 4.340 0.000 0.000 0.282 91 L C 0.701 177.582 176.870 0.018 0.000 1.036 91 L CA -0.352 54.504 54.840 0.025 0.000 0.806 91 L CB 1.173 43.248 42.059 0.025 0.000 1.220 91 L HN 0.777 nan 8.230 nan 0.000 0.429 92 E N 1.774 121.985 120.200 0.018 0.000 2.371 92 E HA 0.169 4.519 4.350 0.000 0.000 0.257 92 E C 0.048 176.654 176.600 0.010 0.000 1.134 92 E CA -0.578 55.830 56.400 0.014 0.000 0.919 92 E CB 1.045 30.754 29.700 0.015 0.000 1.025 92 E HN 0.327 nan 8.360 nan 0.000 0.438 93 R N 2.186 122.690 120.500 0.007 0.000 2.570 93 R HA 0.077 4.417 4.340 0.000 0.000 0.277 93 R C -1.992 174.308 176.300 0.001 0.000 1.039 93 R CA -0.998 55.104 56.100 0.003 0.000 1.065 93 R CB 0.079 30.381 30.300 0.003 0.000 0.964 93 R HN 0.197 nan 8.270 nan 0.000 0.428 94 P HA 0.109 nan 4.420 nan 0.000 0.274 94 P C -0.902 176.392 177.300 -0.010 0.000 1.237 94 P CA -0.069 63.025 63.100 -0.010 0.000 0.793 94 P CB 0.730 32.418 31.700 -0.019 0.000 0.977 95 L N 0.914 122.130 121.223 -0.012 0.000 2.341 95 L HA 0.541 4.881 4.340 0.000 0.000 0.267 95 L C -0.118 176.736 176.870 -0.027 0.000 1.009 95 L CA -1.031 53.803 54.840 -0.011 0.000 0.819 95 L CB 1.618 43.678 42.059 0.002 0.000 1.323 95 L HN 0.163 nan 8.230 nan 0.000 0.425 96 L N 4.132 125.333 121.223 -0.036 0.000 2.333 96 L HA 0.749 5.089 4.340 0.000 0.000 0.280 96 L C -0.581 176.250 176.870 -0.066 0.000 1.004 96 L CA -0.528 54.266 54.840 -0.076 0.000 0.820 96 L CB 1.691 43.699 42.059 -0.086 0.000 1.247 96 L HN 0.518 nan 8.230 nan 0.000 0.416 97 L N -0.568 120.584 121.223 -0.119 0.000 2.765 97 L HA 0.649 4.989 4.340 0.000 0.000 0.263 97 L C -1.849 174.920 176.870 -0.169 0.000 1.068 97 L CA -0.752 54.061 54.840 -0.045 0.000 0.903 97 L CB 2.305 44.387 42.059 0.039 0.000 1.512 97 L HN 0.239 nan 8.230 nan 0.000 0.404 98 F N 1.782 121.757 119.950 0.042 0.000 2.359 98 F HA 0.561 5.088 4.527 0.000 0.000 0.370 98 F C -2.208 173.609 175.800 0.029 0.000 1.077 98 F CA -1.644 56.386 58.000 0.050 0.000 1.136 98 F CB 1.054 40.072 39.000 0.030 0.000 1.387 98 F HN 0.252 nan 8.300 nan 0.000 0.468 99 P HA 0.255 nan 4.420 nan 0.000 0.274 99 P C -0.540 176.742 177.300 -0.030 0.000 1.246 99 P CA -0.376 62.767 63.100 0.072 0.000 0.795 99 P CB 0.954 32.713 31.700 0.098 0.000 1.006 100 A N 1.367 124.155 122.820 -0.053 0.000 2.340 100 A HA 0.491 4.811 4.320 0.000 0.000 0.268 100 A C -0.340 177.122 177.584 -0.203 0.000 1.100 100 A CA -0.397 51.574 52.037 -0.110 0.000 0.803 100 A CB 0.166 19.129 19.000 -0.063 0.000 1.043 100 A HN 0.342 nan 8.150 nan 0.000 0.488 101 V N 0.992 120.734 119.914 -0.287 0.000 2.448 101 V HA 0.777 4.897 4.120 0.000 0.000 0.295 101 V C 0.329 176.313 176.094 -0.183 0.000 1.025 101 V CA 0.293 62.385 62.300 -0.347 0.000 0.859 101 V CB 0.884 32.288 31.823 -0.699 0.000 0.988 101 V HN 1.475 nan 8.190 nan 0.000 0.431 102 A N 4.309 127.064 122.820 -0.109 0.000 2.599 102 A HA 0.802 5.122 4.320 0.000 0.000 0.290 102 A C -0.902 176.662 177.584 -0.032 0.000 1.101 102 A CA -0.826 51.172 52.037 -0.065 0.000 0.674 102 A CB 1.547 20.517 19.000 -0.049 0.000 1.277 102 A HN 0.836 nan 8.150 nan 0.000 0.419 103 M N 2.170 121.757 119.600 -0.021 0.000 2.821 103 M HA 0.441 4.921 4.480 0.000 0.000 0.305 103 M C -0.417 175.881 176.300 -0.004 0.000 1.466 103 M CA -0.087 55.209 55.300 -0.007 0.000 1.526 103 M CB -0.861 31.736 32.600 -0.005 0.000 1.321 103 M HN 1.078 nan 8.290 nan 0.000 0.492 104 V N 1.407 121.322 119.914 0.000 0.000 3.126 104 V HA 0.710 4.830 4.120 0.000 0.000 0.314 104 V C 0.376 176.475 176.094 0.009 0.000 1.138 104 V CA -1.198 61.104 62.300 0.003 0.000 1.034 104 V CB 1.783 33.607 31.823 0.002 0.000 1.075 104 V HN 0.522 nan 8.190 nan 0.000 0.442 105 R N 1.737 122.243 120.500 0.010 0.000 4.576 105 R HA 0.478 4.818 4.340 0.000 0.000 0.185 105 R C 0.306 176.615 176.300 0.015 0.000 1.837 105 R CA 0.954 57.060 56.100 0.011 0.000 1.520 105 R CB -1.025 29.281 30.300 0.010 0.000 1.403 105 R HN 1.928 nan 8.270 nan 0.000 0.831 106 G N 0.186 108.997 108.800 0.018 0.000 2.650 106 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 106 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 106 G C -0.980 173.936 174.900 0.027 0.000 1.205 106 G CA -0.570 44.544 45.100 0.023 0.000 0.781 106 G HN 0.313 nan 8.290 nan 0.000 0.648 107 S N 0.363 116.085 115.700 0.035 0.000 2.592 107 S HA 0.693 5.163 4.470 0.000 0.000 0.271 107 S C 0.562 175.183 174.600 0.036 0.000 1.326 107 S CA -0.335 57.891 58.200 0.042 0.000 1.024 107 S CB 0.640 63.875 63.200 0.059 0.000 0.921 107 S HN 0.585 nan 8.310 nan 0.000 0.527 108 I N 2.608 123.199 120.570 0.034 0.000 2.582 108 I HA 0.341 4.511 4.170 0.000 0.000 0.292 108 I C -0.731 175.406 176.117 0.032 0.000 1.066 108 I CA -0.478 60.839 61.300 0.029 0.000 1.053 108 I CB 1.693 39.705 38.000 0.021 0.000 1.241 108 I HN 0.461 nan 8.210 nan 0.000 0.421 109 L N 5.379 126.621 121.223 0.031 0.000 2.255 109 L HA 0.475 4.815 4.340 0.000 0.000 0.289 109 L C 0.934 177.819 176.870 0.025 0.000 1.046 109 L CA -0.402 54.457 54.840 0.031 0.000 0.816 109 L CB 1.147 43.224 42.059 0.031 0.000 1.197 109 L HN 0.690 nan 8.230 nan 0.000 0.427 110 G N 2.240 111.054 108.800 0.024 0.000 2.621 110 G HA2 0.189 4.149 3.960 0.000 0.000 0.271 110 G HA3 0.189 4.149 3.960 0.000 0.000 0.271 110 G C 0.724 175.636 174.900 0.019 0.000 1.236 110 G CA -0.501 44.611 45.100 0.020 0.000 0.958 110 G HN 0.666 nan 8.290 nan 0.000 0.512 111 R N -0.341 120.169 120.500 0.017 0.000 2.285 111 R HA -0.075 4.265 4.340 0.000 0.000 0.213 111 R C 1.972 178.283 176.300 0.018 0.000 1.068 111 R CA 1.245 57.355 56.100 0.016 0.000 1.004 111 R CB 0.015 30.323 30.300 0.013 0.000 0.873 111 R HN 0.721 nan 8.270 nan 0.000 0.467 112 D N 0.049 120.462 120.400 0.020 0.000 2.097 112 D HA -0.185 4.455 4.640 0.000 0.000 0.197 112 D C 1.863 178.178 176.300 0.024 0.000 0.984 112 D CA 0.929 54.943 54.000 0.023 0.000 0.826 112 D CB -0.885 39.933 40.800 0.029 0.000 0.973 112 D HN 0.174 nan 8.370 nan 0.000 0.460 113 C N 0.297 119.612 119.300 0.025 0.000 2.485 113 C HA 0.227 4.687 4.460 0.000 0.000 0.277 113 C C 2.747 177.750 174.990 0.021 0.000 1.376 113 C CA -0.258 58.775 59.018 0.024 0.000 1.759 113 C CB -1.407 26.350 27.740 0.028 0.000 1.970 113 C HN 0.315 nan 8.230 nan 0.000 0.509 114 L N 0.747 121.982 121.223 0.019 0.000 2.046 114 L HA -0.176 4.164 4.340 0.000 0.000 0.208 114 L C 2.853 179.732 176.870 0.015 0.000 1.077 114 L CA 2.041 56.891 54.840 0.017 0.000 0.747 114 L CB -1.106 40.962 42.059 0.016 0.000 0.896 114 L HN 0.494 nan 8.230 nan 0.000 0.432 115 Q N 0.439 120.248 119.800 0.015 0.000 2.079 115 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 115 Q C 2.201 178.209 176.000 0.013 0.000 0.974 115 Q CA 1.701 57.512 55.803 0.013 0.000 0.840 115 Q CB -0.218 28.529 28.738 0.014 0.000 0.898 115 Q HN 0.497 nan 8.270 nan 0.000 0.430 116 G N 0.836 109.645 108.800 0.015 0.000 2.432 116 G HA2 -0.202 3.759 3.960 0.000 0.000 0.219 116 G HA3 -0.202 3.759 3.960 0.000 0.000 0.219 116 G C 1.257 176.164 174.900 0.012 0.000 1.135 116 G CA 0.593 45.702 45.100 0.014 0.000 0.767 116 G HN 0.332 nan 8.290 nan 0.000 0.550 117 L N 0.045 121.276 121.223 0.013 0.000 2.558 117 L HA 0.267 4.607 4.340 0.000 0.000 0.225 117 L C 1.944 178.821 176.870 0.011 0.000 1.128 117 L CA 0.418 55.266 54.840 0.012 0.000 0.868 117 L CB 0.058 42.126 42.059 0.014 0.000 1.006 117 L HN 0.358 nan 8.230 nan 0.000 0.454 118 G N 0.706 109.513 108.800 0.011 0.000 2.137 118 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 118 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 118 G C 0.148 175.054 174.900 0.010 0.000 1.002 118 G CA -0.243 44.862 45.100 0.010 0.000 0.702 118 G HN 0.200 nan 8.290 nan 0.000 0.515 119 L N -0.021 121.209 121.223 0.011 0.000 2.453 119 L HA 0.643 4.983 4.340 0.000 0.000 0.261 119 L C 1.235 178.111 176.870 0.010 0.000 1.179 119 L CA -0.502 54.345 54.840 0.011 0.000 0.813 119 L CB 0.674 42.740 42.059 0.013 0.000 1.110 119 L HN 0.512 nan 8.230 nan 0.000 0.466 120 R N 1.711 122.217 120.500 0.009 0.000 2.744 120 R HA 0.661 5.001 4.340 0.000 0.000 0.279 120 R C -1.635 174.670 176.300 0.009 0.000 0.977 120 R CA -1.010 55.095 56.100 0.008 0.000 0.906 120 R CB 1.719 32.023 30.300 0.007 0.000 1.197 120 R HN 0.333 nan 8.270 nan 0.000 0.463 121 L N 1.577 122.805 121.223 0.008 0.000 2.264 121 L HA 0.550 4.890 4.340 0.000 0.000 0.289 121 L C -0.848 176.026 176.870 0.007 0.000 1.044 121 L CA 0.545 55.389 54.840 0.008 0.000 0.807 121 L CB 1.669 43.733 42.059 0.008 0.000 1.192 121 L HN 0.938 nan 8.230 nan 0.000 0.425 122 T N 2.642 117.201 114.554 0.007 0.000 2.885 122 T HA 0.408 4.758 4.350 0.000 0.000 0.322 122 T C -0.464 174.239 174.700 0.006 0.000 1.387 122 T CA -0.446 61.658 62.100 0.006 0.000 1.041 122 T CB 0.963 69.834 68.868 0.006 0.000 1.287 122 T HN 0.710 nan 8.240 nan 0.000 0.491 123 N N 3.032 121.735 118.700 0.005 0.000 2.291 123 N HA 0.284 5.024 4.740 0.000 0.000 0.244 123 N C -0.096 175.417 175.510 0.004 0.000 1.216 123 N CA -0.345 52.708 53.050 0.005 0.000 0.879 123 N CB -0.167 38.323 38.487 0.004 0.000 1.167 123 N HN 0.462 nan 8.380 nan 0.000 0.515 124 L N 0.000 121.226 121.223 0.004 0.000 2.949 124 L HA 0.000 4.340 4.340 0.000 0.000 0.249 124 L CA 0.000 54.842 54.840 0.004 0.000 0.813 124 L CB 0.000 42.061 42.059 0.004 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502