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 1eef_1_P DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 P HA 0.285 nan 4.420 nan 0.000 0.270 2 P C -0.289 177.018 177.300 0.012 0.000 1.223 2 P CA 0.046 63.156 63.100 0.017 0.000 0.785 2 P CB 0.626 32.344 31.700 0.029 0.000 0.923 3 Q N -0.522 119.282 119.800 0.006 0.000 2.281 3 Q HA 0.116 4.457 4.340 0.000 0.000 0.215 3 Q C 0.439 176.438 176.000 -0.002 0.000 0.867 3 Q CA 0.439 56.243 55.803 0.002 0.000 0.940 3 Q CB 0.701 29.439 28.738 -0.000 0.000 1.111 3 Q HN 0.736 nan 8.270 nan 0.000 0.513 4 T N -3.647 110.905 114.554 -0.003 0.000 2.843 4 T HA 0.382 4.732 4.350 0.000 0.000 0.302 4 T C 0.587 175.279 174.700 -0.012 0.000 1.232 4 T CA -0.798 61.296 62.100 -0.010 0.000 1.009 4 T CB 1.055 69.915 68.868 -0.013 0.000 1.254 4 T HN 0.033 nan 8.240 nan 0.000 0.504 5 I N 0.523 121.079 120.570 -0.023 0.000 2.394 5 I HA -0.124 4.046 4.170 0.000 0.000 0.251 5 I C 2.122 178.218 176.117 -0.035 0.000 1.136 5 I CA 1.522 62.801 61.300 -0.036 0.000 1.425 5 I CB -0.191 37.778 38.000 -0.052 0.000 1.079 5 I HN 0.855 nan 8.210 nan 0.000 0.425 6 T N 0.599 115.134 114.554 -0.032 0.000 2.777 6 T HA -0.167 4.183 4.350 0.000 0.000 0.266 6 T C 1.631 176.323 174.700 -0.013 0.000 1.040 6 T CA 1.547 63.629 62.100 -0.030 0.000 1.141 6 T CB -0.210 68.639 68.868 -0.031 0.000 0.868 6 T HN 0.463 nan 8.240 nan 0.000 0.444 7 E N 0.778 120.975 120.200 -0.006 0.000 2.038 7 E HA -0.098 4.252 4.350 0.000 0.000 0.195 7 E C 2.234 178.849 176.600 0.025 0.000 1.000 7 E CA 0.905 57.308 56.400 0.004 0.000 0.803 7 E CB -0.326 29.376 29.700 0.003 0.000 0.750 7 E HN 0.326 nan 8.360 nan 0.000 0.448 8 L N 0.680 121.923 121.223 0.033 0.000 2.012 8 L HA -0.227 4.113 4.340 0.000 0.000 0.210 8 L C 2.608 179.562 176.870 0.139 0.000 1.073 8 L CA 1.321 56.212 54.840 0.086 0.000 0.748 8 L CB -0.272 41.823 42.059 0.059 0.000 0.891 8 L HN 0.301 nan 8.230 nan 0.000 0.431 9 c N -0.370 118.256 118.600 0.043 0.000 2.413 9 c HA -0.153 4.417 4.570 0.000 0.000 0.277 9 c C 3.269 177.413 174.090 0.090 0.000 1.265 9 c CA 1.286 57.625 56.329 0.017 0.000 1.752 9 c CB -0.982 41.490 42.510 -0.063 0.000 1.998 9 c HN 0.811 nan 8.230 nan 0.000 0.489 10 S N -0.505 115.229 115.700 0.057 0.000 2.555 10 S HA -0.064 4.407 4.470 0.000 0.000 0.230 10 S C 1.289 175.909 174.600 0.034 0.000 0.978 10 S CA 1.304 59.527 58.200 0.039 0.000 0.934 10 S CB -0.577 62.629 63.200 0.009 0.000 0.766 10 S HN 0.744 nan 8.310 nan 0.000 0.533 11 E N -0.204 120.024 120.200 0.047 0.000 2.502 11 E HA 0.237 4.587 4.350 0.000 0.000 0.194 11 E C -0.797 175.593 176.600 -0.349 0.000 1.062 11 E CA 0.153 56.466 56.400 -0.144 0.000 0.867 11 E CB 0.180 29.745 29.700 -0.225 0.000 0.888 11 E HN 0.685 nan 8.360 nan 0.000 0.510 12 Y N -1.017 119.299 120.300 0.026 0.000 2.562 12 Y HA 0.513 5.063 4.550 0.000 0.000 0.343 12 Y C 0.285 176.232 175.900 0.078 0.000 1.025 12 Y CA -1.344 56.802 58.100 0.076 0.000 1.082 12 Y CB 1.089 39.610 38.460 0.101 0.000 1.264 12 Y HN -0.279 nan 8.280 nan 0.000 0.478 13 R N 0.666 121.329 120.500 0.272 0.000 2.532 13 R HA 0.369 4.709 4.340 0.000 0.000 0.272 13 R C -0.332 176.126 176.300 0.263 0.000 1.032 13 R CA -0.372 55.846 56.100 0.197 0.000 1.089 13 R CB 0.022 30.408 30.300 0.143 0.000 1.098 13 R HN 0.806 nan 8.270 nan 0.000 0.526 14 N N -1.064 117.753 118.700 0.195 0.000 2.776 14 N HA -0.235 4.505 4.740 0.000 0.000 0.250 14 N C -1.159 174.489 175.510 0.231 0.000 1.112 14 N CA 1.261 54.444 53.050 0.223 0.000 0.733 14 N CB -1.148 37.501 38.487 0.270 0.000 1.097 14 N HN 0.796 nan 8.380 nan 0.000 0.558 15 T N -2.234 112.394 114.554 0.124 0.000 2.930 15 T HA 0.670 5.020 4.350 0.000 0.000 0.290 15 T C -0.619 174.081 174.700 -0.001 0.000 1.052 15 T CA -0.754 61.343 62.100 -0.005 0.000 1.017 15 T CB 2.809 71.578 68.868 -0.165 0.000 1.137 15 T HN 0.300 nan 8.240 nan 0.000 0.511 16 Q N 0.667 120.450 119.800 -0.027 0.000 2.522 16 Q HA 0.531 4.871 4.340 0.000 0.000 0.285 16 Q C -1.824 174.133 176.000 -0.071 0.000 0.982 16 Q CA -1.184 54.587 55.803 -0.055 0.000 0.805 16 Q CB 1.498 30.193 28.738 -0.072 0.000 1.457 16 Q HN 0.582 nan 8.270 nan 0.000 0.394 17 I N 2.357 122.853 120.570 -0.124 0.000 2.353 17 I HA 0.316 4.486 4.170 0.000 0.000 0.293 17 I C -0.983 175.027 176.117 -0.178 0.000 0.992 17 I CA -0.525 60.709 61.300 -0.110 0.000 1.268 17 I CB 0.590 38.530 38.000 -0.100 0.000 1.387 17 I HN 0.670 nan 8.210 nan 0.000 0.478 18 Y N 3.941 124.183 120.300 -0.097 0.000 2.328 18 Y HA 0.245 4.795 4.550 0.000 0.000 0.337 18 Y C 0.672 176.494 175.900 -0.131 0.000 0.966 18 Y CA -0.358 57.701 58.100 -0.069 0.000 1.136 18 Y CB 1.664 40.107 38.460 -0.027 0.000 1.170 18 Y HN 0.414 nan 8.280 nan 0.000 0.470 19 T N 5.666 120.225 114.554 0.009 0.000 2.749 19 T HA 0.229 4.579 4.350 0.000 0.000 0.295 19 T C 1.044 175.706 174.700 -0.063 0.000 0.936 19 T CA -0.249 61.825 62.100 -0.044 0.000 1.060 19 T CB 0.549 69.389 68.868 -0.047 0.000 0.904 19 T HN 0.460 nan 8.240 nan 0.000 0.500 20 I N 1.803 122.280 120.570 -0.156 0.000 2.681 20 I HA 0.118 4.288 4.170 0.000 0.000 0.247 20 I C 1.006 177.024 176.117 -0.166 0.000 1.091 20 I CA 0.296 61.432 61.300 -0.273 0.000 1.442 20 I CB -0.965 36.686 38.000 -0.581 0.000 1.219 20 I HN 0.602 nan 8.210 nan 0.000 0.451 21 N N 3.050 121.680 118.700 -0.118 0.000 2.688 21 N HA -0.205 4.535 4.740 0.000 0.000 0.258 21 N C -0.506 174.987 175.510 -0.028 0.000 1.016 21 N CA 1.141 54.158 53.050 -0.055 0.000 0.747 21 N CB -0.779 37.686 38.487 -0.037 0.000 0.895 21 N HN 0.555 nan 8.380 nan 0.000 0.543 22 D N -0.715 119.677 120.400 -0.014 0.000 2.694 22 D HA 0.209 4.849 4.640 0.000 0.000 0.260 22 D C -0.821 175.576 176.300 0.162 0.000 1.250 22 D CA -0.636 53.404 54.000 0.067 0.000 0.763 22 D CB 0.949 41.803 40.800 0.090 0.000 1.311 22 D HN 0.204 nan 8.370 nan 0.000 0.420 23 K N 0.970 121.481 120.400 0.186 0.000 2.107 23 K HA 0.503 4.823 4.320 0.000 0.000 0.251 23 K C 0.114 176.927 176.600 0.355 0.000 1.012 23 K CA -0.631 55.782 56.287 0.210 0.000 0.920 23 K CB 0.839 33.397 32.500 0.097 0.000 1.033 23 K HN 0.381 nan 8.250 nan 0.000 0.478 24 I N 2.630 123.372 120.570 0.288 0.000 2.556 24 I HA -0.100 4.071 4.170 0.000 0.000 0.284 24 I C 1.260 177.472 176.117 0.159 0.000 1.114 24 I CA -0.324 61.036 61.300 0.100 0.000 1.418 24 I CB 0.811 38.902 38.000 0.152 0.000 1.394 24 I HN 0.671 nan 8.210 nan 0.000 0.552 25 L N 6.203 127.435 121.223 0.016 0.000 2.068 25 L HA 0.052 4.392 4.340 0.000 0.000 0.204 25 L C 0.936 177.883 176.870 0.128 0.000 1.076 25 L CA 1.376 56.274 54.840 0.097 0.000 0.753 25 L CB -0.038 42.050 42.059 0.048 0.000 0.910 25 L HN 0.740 nan 8.230 nan 0.000 0.439 26 S N -1.992 113.677 115.700 -0.051 0.000 2.549 26 S HA 0.448 4.918 4.470 0.000 0.000 0.280 26 S C -1.193 173.222 174.600 -0.308 0.000 1.109 26 S CA -0.610 57.490 58.200 -0.166 0.000 0.905 26 S CB 1.264 64.387 63.200 -0.128 0.000 1.081 26 S HN 0.204 nan 8.310 nan 0.000 0.477 27 Y N 1.592 121.484 120.300 -0.681 0.000 2.341 27 Y HA 0.650 5.200 4.550 0.000 0.000 0.338 27 Y C -0.846 174.841 175.900 -0.355 0.000 0.965 27 Y CA -0.156 57.606 58.100 -0.564 0.000 1.108 27 Y CB 1.957 39.888 38.460 -0.880 0.000 1.180 27 Y HN 0.837 nan 8.280 nan 0.000 0.458 28 T N 6.642 120.719 114.554 -0.795 0.000 2.841 28 T HA 0.320 4.670 4.350 0.000 0.000 0.283 28 T C -1.496 172.782 174.700 -0.704 0.000 1.000 28 T CA -0.801 60.957 62.100 -0.569 0.000 0.977 28 T CB 1.347 70.025 68.868 -0.317 0.000 0.979 28 T HN 0.699 nan 8.240 nan 0.000 0.446 29 E N 1.805 121.733 120.200 -0.454 0.000 2.263 29 E HA 0.531 4.881 4.350 0.000 0.000 0.268 29 E C -1.388 175.132 176.600 -0.134 0.000 0.884 29 E CA -0.569 55.654 56.400 -0.295 0.000 0.766 29 E CB 1.590 31.194 29.700 -0.161 0.000 1.196 29 E HN 0.530 nan 8.360 nan 0.000 0.416 30 S N 4.164 119.804 115.700 -0.101 0.000 2.500 30 S HA 0.420 4.890 4.470 0.000 0.000 0.301 30 S C 0.205 174.783 174.600 -0.036 0.000 1.092 30 S CA -0.672 57.491 58.200 -0.062 0.000 1.030 30 S CB 0.898 64.060 63.200 -0.063 0.000 1.031 30 S HN 0.665 nan 8.310 nan 0.000 0.483 31 M N 3.521 123.107 119.600 -0.024 0.000 2.496 31 M HA 0.596 5.076 4.480 0.000 0.000 0.330 31 M C 0.282 176.574 176.300 -0.014 0.000 1.133 31 M CA -0.619 54.673 55.300 -0.014 0.000 0.964 31 M CB 0.346 32.943 32.600 -0.006 0.000 1.401 31 M HN 0.473 nan 8.290 nan 0.000 0.520 32 A N 1.557 124.366 122.820 -0.019 0.000 2.440 32 A HA 0.615 4.935 4.320 0.000 0.000 0.251 32 A C 0.858 178.434 177.584 -0.014 0.000 1.089 32 A CA -0.016 52.011 52.037 -0.017 0.000 0.779 32 A CB -0.182 18.805 19.000 -0.021 0.000 1.022 32 A HN 0.631 nan 8.150 nan 0.000 0.492 33 G N 1.375 110.168 108.800 -0.011 0.000 2.178 33 G HA2 0.337 4.297 3.960 0.000 0.000 0.244 33 G HA3 0.337 4.297 3.960 0.000 0.000 0.244 33 G C 0.581 175.475 174.900 -0.009 0.000 1.213 33 G CA 0.309 45.404 45.100 -0.009 0.000 0.912 33 G HN 0.944 nan 8.290 nan 0.000 0.474 34 K N 0.583 120.979 120.400 -0.007 0.000 3.547 34 K HA -0.149 4.171 4.320 0.000 0.000 0.309 34 K C 0.941 177.536 176.600 -0.008 0.000 1.324 34 K CA 1.280 57.564 56.287 -0.006 0.000 0.988 34 K CB -0.837 31.659 32.500 -0.007 0.000 1.261 34 K HN 0.598 nan 8.250 nan 0.000 0.444 35 R N 0.958 121.451 120.500 -0.012 0.000 2.668 35 R HA 0.120 4.460 4.340 0.000 0.000 0.435 35 R C -0.687 175.600 176.300 -0.021 0.000 1.059 35 R CA -0.207 55.882 56.100 -0.017 0.000 1.073 35 R CB 0.457 30.743 30.300 -0.023 0.000 1.401 35 R HN 0.161 nan 8.270 nan 0.000 0.590 36 E N 2.404 122.595 120.200 -0.015 0.000 1.881 36 E HA 0.097 4.447 4.350 0.000 0.000 0.264 36 E C 0.647 177.235 176.600 -0.019 0.000 1.243 36 E CA 0.285 56.675 56.400 -0.017 0.000 0.965 36 E CB 0.104 29.798 29.700 -0.010 0.000 1.055 36 E HN 0.276 nan 8.360 nan 0.000 0.412 37 M N -1.155 118.425 119.600 -0.034 0.000 2.843 37 M HA 0.688 5.168 4.480 0.000 0.000 0.273 37 M C -1.350 174.903 176.300 -0.078 0.000 1.286 37 M CA -1.225 54.052 55.300 -0.038 0.000 0.807 37 M CB 1.584 34.166 32.600 -0.030 0.000 1.684 37 M HN -0.031 nan 8.290 nan 0.000 0.458 38 V N 1.522 121.385 119.914 -0.084 0.000 2.735 38 V HA 0.664 4.784 4.120 0.000 0.000 0.310 38 V C -0.960 175.046 176.094 -0.147 0.000 1.061 38 V CA -0.542 61.654 62.300 -0.173 0.000 0.913 38 V CB 2.296 34.044 31.823 -0.126 0.000 1.005 38 V HN 0.732 nan 8.190 nan 0.000 0.428 39 I N 5.669 126.099 120.570 -0.234 0.000 2.498 39 I HA 0.590 4.760 4.170 0.000 0.000 0.290 39 I C -0.592 175.400 176.117 -0.208 0.000 1.032 39 I CA -0.578 60.626 61.300 -0.161 0.000 1.073 39 I CB 1.922 39.828 38.000 -0.157 0.000 1.251 39 I HN 0.576 nan 8.210 nan 0.000 0.426 40 I N 2.411 122.910 120.570 -0.119 0.000 2.740 40 I HA 0.837 5.007 4.170 0.000 0.000 0.303 40 I C -0.351 175.624 176.117 -0.237 0.000 1.044 40 I CA -0.371 60.816 61.300 -0.189 0.000 1.064 40 I CB 2.393 40.298 38.000 -0.157 0.000 1.249 40 I HN 0.588 nan 8.210 nan 0.000 0.433 41 T N 0.329 114.654 114.554 -0.383 0.000 2.901 41 T HA 0.739 5.089 4.350 0.000 0.000 0.293 41 T C -1.008 173.350 174.700 -0.570 0.000 1.084 41 T CA -0.564 61.339 62.100 -0.329 0.000 1.008 41 T CB 1.849 70.617 68.868 -0.166 0.000 1.170 41 T HN 0.480 nan 8.240 nan 0.000 0.509 42 F N 0.080 120.072 119.950 0.070 0.000 2.593 42 F HA 0.573 5.100 4.527 0.000 0.000 0.320 42 F C 1.518 177.350 175.800 0.054 0.000 1.060 42 F CA -1.379 56.674 58.000 0.087 0.000 0.940 42 F CB 2.137 41.210 39.000 0.123 0.000 1.268 42 F HN 0.599 nan 8.300 nan 0.000 0.475 43 K N 0.141 120.693 120.400 0.252 0.000 2.173 43 K HA -0.189 4.131 4.320 0.000 0.000 0.207 43 K C 1.944 178.622 176.600 0.129 0.000 1.046 43 K CA 1.857 58.234 56.287 0.149 0.000 0.929 43 K CB -0.227 32.352 32.500 0.131 0.000 0.720 43 K HN 0.672 nan 8.250 nan 0.000 0.453 44 S N -0.615 115.185 115.700 0.167 0.000 2.469 44 S HA -0.069 4.402 4.470 0.000 0.000 0.238 44 S C 1.603 176.257 174.600 0.090 0.000 0.998 44 S CA 0.977 59.248 58.200 0.119 0.000 0.957 44 S CB -0.252 63.025 63.200 0.129 0.000 0.764 44 S HN 0.506 nan 8.310 nan 0.000 0.514 45 G N 0.118 108.974 108.800 0.094 0.000 2.176 45 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 45 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 45 G C -0.228 174.669 174.900 -0.004 0.000 0.986 45 G CA 0.070 45.191 45.100 0.035 0.000 0.643 45 G HN 0.600 nan 8.290 nan 0.000 0.522 46 E N 0.853 121.074 120.200 0.035 0.000 2.331 46 E HA 0.557 4.907 4.350 0.000 0.000 0.272 46 E C -0.111 176.359 176.600 -0.217 0.000 1.036 46 E CA 0.347 56.669 56.400 -0.132 0.000 0.864 46 E CB 0.795 30.451 29.700 -0.075 0.000 1.035 46 E HN 0.148 nan 8.360 nan 0.000 0.408 47 T N 3.107 117.323 114.554 -0.564 0.000 2.861 47 T HA 0.562 4.912 4.350 0.000 0.000 0.287 47 T C -1.140 173.090 174.700 -0.783 0.000 1.003 47 T CA -0.579 61.241 62.100 -0.467 0.000 0.977 47 T CB 0.433 69.140 68.868 -0.268 0.000 0.996 47 T HN 0.221 nan 8.240 nan 0.000 0.448 48 F N 1.339 121.272 119.950 -0.027 0.000 2.613 48 F HA 0.610 5.137 4.527 0.000 0.000 0.314 48 F C 0.043 175.834 175.800 -0.015 0.000 1.075 48 F CA -1.110 56.886 58.000 -0.008 0.000 0.945 48 F CB 2.068 41.094 39.000 0.043 0.000 1.310 48 F HN 0.502 nan 8.300 nan 0.000 0.467 49 Q N -0.138 119.792 119.800 0.216 0.000 2.484 49 Q HA 0.845 5.185 4.340 0.000 0.000 0.285 49 Q C -2.079 174.003 176.000 0.137 0.000 1.097 49 Q CA -1.163 54.709 55.803 0.116 0.000 0.802 49 Q CB 2.608 31.387 28.738 0.068 0.000 1.444 49 Q HN 0.417 nan 8.270 nan 0.000 0.429 50 V N 1.865 121.831 119.914 0.087 0.000 2.328 50 V HA 0.220 4.340 4.120 0.000 0.000 0.278 50 V C -0.192 175.946 176.094 0.074 0.000 1.021 50 V CA -0.571 61.786 62.300 0.094 0.000 0.838 50 V CB 1.003 32.861 31.823 0.057 0.000 0.999 50 V HN 0.764 nan 8.190 nan 0.000 0.447 51 E N 2.509 122.775 120.200 0.111 0.000 2.436 51 E HA 0.146 4.496 4.350 0.000 0.000 0.262 51 E C -0.305 176.337 176.600 0.071 0.000 1.063 51 E CA -0.296 56.163 56.400 0.098 0.000 0.944 51 E CB 1.032 30.819 29.700 0.146 0.000 0.950 51 E HN 0.480 nan 8.360 nan 0.000 0.444 52 V N 4.318 124.268 119.914 0.059 0.000 2.673 52 V HA 0.002 4.123 4.120 0.000 0.000 0.303 52 V C -2.014 174.134 176.094 0.091 0.000 1.046 52 V CA -1.102 61.223 62.300 0.042 0.000 1.126 52 V CB 0.183 32.023 31.823 0.028 0.000 0.934 52 V HN 0.621 nan 8.190 nan 0.000 0.487 53 P HA 0.241 nan 4.420 nan 0.000 0.263 53 P C 0.212 177.626 177.300 0.191 0.000 1.195 53 P CA 0.703 63.837 63.100 0.056 0.000 0.762 53 P CB 0.489 32.174 31.700 -0.024 0.000 0.799 54 G N 0.703 109.740 108.800 0.395 0.000 2.949 54 G HA2 0.370 4.331 3.960 0.000 0.000 0.285 54 G HA3 0.370 4.331 3.960 0.000 0.000 0.285 54 G C 0.905 175.816 174.900 0.019 0.000 1.395 54 G CA -0.249 44.911 45.100 0.100 0.000 0.901 54 G HN 0.337 nan 8.290 nan 0.000 0.519 55 S N -0.427 115.245 115.700 -0.047 0.000 2.419 55 S HA -0.230 4.240 4.470 0.000 0.000 0.235 55 S C 1.978 176.512 174.600 -0.110 0.000 1.019 55 S CA 2.025 60.191 58.200 -0.057 0.000 0.982 55 S CB -0.282 62.886 63.200 -0.055 0.000 0.789 55 S HN 0.731 nan 8.310 nan 0.000 0.490 56 Q N 1.738 121.396 119.800 -0.237 0.000 2.230 56 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 56 Q C -0.245 175.578 176.000 -0.294 0.000 0.963 56 Q CA 0.927 56.542 55.803 -0.312 0.000 0.866 56 Q CB -0.880 27.584 28.738 -0.456 0.000 0.931 56 Q HN 0.776 nan 8.270 nan 0.000 0.452 57 H N 1.773 120.796 119.070 -0.077 0.000 2.610 57 H HA 0.357 4.913 4.556 0.000 0.000 0.336 57 H C 0.456 175.772 175.328 -0.020 0.000 1.087 57 H CA -0.452 55.565 56.048 -0.052 0.000 1.405 57 H CB 0.807 30.543 29.762 -0.044 0.000 1.460 57 H HN 0.276 nan 8.280 nan 0.000 0.538 58 I N -0.915 119.732 120.570 0.128 0.000 2.970 58 I HA 0.172 4.342 4.170 0.000 0.000 0.310 58 I C 0.454 176.616 176.117 0.074 0.000 1.010 58 I CA -0.801 60.547 61.300 0.080 0.000 1.228 58 I CB 0.942 38.983 38.000 0.069 0.000 1.433 58 I HN 0.430 nan 8.210 nan 0.000 0.573 59 D N 1.433 121.863 120.400 0.050 0.000 2.158 59 D HA -0.189 4.451 4.640 0.000 0.000 0.197 59 D C 2.341 178.661 176.300 0.034 0.000 0.995 59 D CA 2.100 56.122 54.000 0.037 0.000 0.846 59 D CB -0.202 40.615 40.800 0.028 0.000 0.941 59 D HN 0.786 nan 8.370 nan 0.000 0.456 60 S N 0.052 115.778 115.700 0.043 0.000 2.400 60 S HA -0.214 4.256 4.470 0.000 0.000 0.232 60 S C 1.840 176.465 174.600 0.041 0.000 1.025 60 S CA 0.899 59.125 58.200 0.043 0.000 0.993 60 S CB -0.398 62.834 63.200 0.054 0.000 0.808 60 S HN 0.339 nan 8.310 nan 0.000 0.478 61 Q N 1.047 120.877 119.800 0.050 0.000 2.187 61 Q HA 0.056 4.396 4.340 0.000 0.000 0.199 61 Q C 2.169 178.146 176.000 -0.038 0.000 0.957 61 Q CA 0.902 56.724 55.803 0.031 0.000 0.857 61 Q CB -0.171 28.614 28.738 0.078 0.000 0.929 61 Q HN 0.608 nan 8.270 nan 0.000 0.453 62 K N 1.149 121.527 120.400 -0.037 0.000 2.044 62 K HA -0.226 4.094 4.320 0.000 0.000 0.210 62 K C 2.052 178.626 176.600 -0.043 0.000 1.049 62 K CA 1.480 57.730 56.287 -0.063 0.000 0.927 62 K CB -0.115 32.370 32.500 -0.024 0.000 0.713 62 K HN 0.009 nan 8.250 nan 0.000 0.443 63 K N 0.573 120.964 120.400 -0.016 0.000 2.097 63 K HA -0.099 4.221 4.320 0.000 0.000 0.205 63 K C 2.078 178.675 176.600 -0.006 0.000 1.050 63 K CA 1.160 57.443 56.287 -0.006 0.000 0.938 63 K CB -0.063 32.439 32.500 0.004 0.000 0.718 63 K HN 0.169 nan 8.250 nan 0.000 0.442 64 A N 0.999 123.817 122.820 -0.003 0.000 1.969 64 A HA -0.094 4.226 4.320 0.000 0.000 0.218 64 A C 2.013 179.593 177.584 -0.005 0.000 1.169 64 A CA 1.150 53.190 52.037 0.005 0.000 0.635 64 A CB -0.483 18.530 19.000 0.022 0.000 0.810 64 A HN 0.324 nan 8.150 nan 0.000 0.445 65 I N -0.182 120.365 120.570 -0.038 0.000 2.179 65 I HA -0.231 3.940 4.170 0.000 0.000 0.242 65 I C 2.371 178.475 176.117 -0.022 0.000 1.088 65 I CA 1.301 62.568 61.300 -0.054 0.000 1.357 65 I CB -0.294 37.617 38.000 -0.149 0.000 1.051 65 I HN 0.286 nan 8.210 nan 0.000 0.409 66 E N 0.463 120.651 120.200 -0.020 0.000 2.110 66 E HA -0.245 4.105 4.350 0.000 0.000 0.193 66 E C 2.123 178.730 176.600 0.012 0.000 0.988 66 E CA 0.971 57.370 56.400 -0.001 0.000 0.804 66 E CB -0.429 29.270 29.700 -0.003 0.000 0.745 66 E HN 0.467 nan 8.360 nan 0.000 0.458 67 R N 0.215 120.721 120.500 0.010 0.000 2.075 67 R HA -0.109 4.231 4.340 0.000 0.000 0.232 67 R C 2.296 178.611 176.300 0.024 0.000 1.126 67 R CA 1.450 57.559 56.100 0.016 0.000 0.963 67 R CB -0.177 30.131 30.300 0.013 0.000 0.858 67 R HN 0.055 nan 8.270 nan 0.000 0.435 68 M N 1.344 120.959 119.600 0.025 0.000 2.117 68 M HA -0.131 4.349 4.480 0.000 0.000 0.262 68 M C 1.626 177.959 176.300 0.056 0.000 1.065 68 M CA 1.836 57.157 55.300 0.036 0.000 1.114 68 M CB -0.038 32.584 32.600 0.036 0.000 1.361 68 M HN 0.024 nan 8.290 nan 0.000 0.408 69 K N -0.287 120.148 120.400 0.057 0.000 2.097 69 K HA -0.145 4.175 4.320 0.000 0.000 0.205 69 K C 1.599 178.260 176.600 0.101 0.000 1.050 69 K CA 1.446 57.789 56.287 0.092 0.000 0.938 69 K CB -0.325 32.219 32.500 0.074 0.000 0.718 69 K HN 0.373 nan 8.250 nan 0.000 0.442 70 D N 0.190 120.626 120.400 0.060 0.000 2.117 70 D HA -0.117 4.523 4.640 0.000 0.000 0.197 70 D C 1.868 178.187 176.300 0.033 0.000 0.987 70 D CA 1.330 55.353 54.000 0.039 0.000 0.829 70 D CB -0.429 40.385 40.800 0.023 0.000 0.961 70 D HN 0.103 nan 8.370 nan 0.000 0.460 71 T N 1.170 115.747 114.554 0.039 0.000 2.708 71 T HA -0.065 4.285 4.350 0.000 0.000 0.266 71 T C 2.208 176.940 174.700 0.053 0.000 1.037 71 T CA 0.554 62.675 62.100 0.036 0.000 1.146 71 T CB -0.295 68.593 68.868 0.033 0.000 0.865 71 T HN 0.115 nan 8.240 nan 0.000 0.435 72 L N 0.494 121.772 121.223 0.091 0.000 2.083 72 L HA -0.094 4.246 4.340 0.000 0.000 0.209 72 L C 2.850 179.780 176.870 0.099 0.000 1.083 72 L CA 1.337 56.262 54.840 0.141 0.000 0.752 72 L CB -0.497 41.687 42.059 0.208 0.000 0.899 72 L HN 0.186 nan 8.230 nan 0.000 0.433 73 R N 0.401 120.900 120.500 -0.001 0.000 2.073 73 R HA -0.207 4.133 4.340 0.000 0.000 0.234 73 R C 2.319 178.526 176.300 -0.154 0.000 1.134 73 R CA 1.727 57.636 56.100 -0.317 0.000 0.952 73 R CB -0.259 29.868 30.300 -0.288 0.000 0.850 73 R HN 0.200 nan 8.270 nan 0.000 0.433 74 I N 0.837 121.368 120.570 -0.066 0.000 2.315 74 I HA -0.170 4.000 4.170 0.000 0.000 0.248 74 I C 1.607 177.705 176.117 -0.032 0.000 1.117 74 I CA 1.716 62.988 61.300 -0.047 0.000 1.404 74 I CB -0.248 37.735 38.000 -0.028 0.000 1.071 74 I HN 0.159 nan 8.210 nan 0.000 0.419 75 T N -0.283 114.274 114.554 0.006 0.000 2.746 75 T HA -0.226 4.124 4.350 0.000 0.000 0.267 75 T C 1.711 176.424 174.700 0.021 0.000 1.039 75 T CA 1.920 64.035 62.100 0.026 0.000 1.142 75 T CB -0.560 68.350 68.868 0.071 0.000 0.866 75 T HN 0.496 nan 8.240 nan 0.000 0.444 76 Y N 1.932 122.197 120.300 -0.060 0.000 2.114 76 Y HA -0.044 4.506 4.550 0.000 0.000 0.284 76 Y C 1.961 177.815 175.900 -0.076 0.000 1.143 76 Y CA 1.115 59.176 58.100 -0.064 0.000 1.135 76 Y CB -0.617 37.771 38.460 -0.119 0.000 0.980 76 Y HN 0.105 nan 8.280 nan 0.000 0.499 77 L N -0.225 120.844 121.223 -0.256 0.000 2.131 77 L HA -0.187 4.153 4.340 0.000 0.000 0.210 77 L C 2.284 179.007 176.870 -0.245 0.000 1.092 77 L CA 1.906 56.576 54.840 -0.284 0.000 0.759 77 L CB -0.955 41.037 42.059 -0.111 0.000 0.903 77 L HN 0.409 nan 8.230 nan 0.000 0.435 78 T N -4.461 109.991 114.554 -0.171 0.000 3.107 78 T HA 0.061 4.411 4.350 0.000 0.000 0.249 78 T C 0.664 175.290 174.700 -0.123 0.000 1.096 78 T CA -0.148 61.881 62.100 -0.119 0.000 1.012 78 T CB -0.091 68.736 68.868 -0.069 0.000 0.977 78 T HN 0.375 nan 8.240 nan 0.000 0.527 79 E N 0.911 121.002 120.200 -0.181 0.000 2.476 79 E HA -0.147 4.203 4.350 0.000 0.000 0.251 79 E C -0.736 175.834 176.600 -0.050 0.000 1.130 79 E CA 0.412 56.730 56.400 -0.136 0.000 0.736 79 E CB -2.195 27.430 29.700 -0.126 0.000 1.298 79 E HN 0.533 nan 8.360 nan 0.000 0.400 80 T N 1.491 116.027 114.554 -0.029 0.000 2.901 80 T HA 0.112 4.462 4.350 0.000 0.000 0.301 80 T C 0.466 175.186 174.700 0.034 0.000 1.012 80 T CA -0.321 61.779 62.100 0.001 0.000 1.135 80 T CB 0.809 69.678 68.868 0.003 0.000 0.936 80 T HN -0.003 nan 8.240 nan 0.000 0.539 81 K N 3.242 123.659 120.400 0.030 0.000 2.322 81 K HA 0.295 4.615 4.320 0.000 0.000 0.283 81 K C 0.023 176.647 176.600 0.040 0.000 1.042 81 K CA -0.119 56.194 56.287 0.044 0.000 0.958 81 K CB 0.966 33.480 32.500 0.023 0.000 0.984 81 K HN 0.543 nan 8.250 nan 0.000 0.473 82 I N 2.527 123.132 120.570 0.058 0.000 2.396 82 I HA -0.055 4.115 4.170 0.000 0.000 0.292 82 I C 1.480 177.574 176.117 -0.039 0.000 0.999 82 I CA -0.102 61.213 61.300 0.025 0.000 1.310 82 I CB 1.118 39.160 38.000 0.069 0.000 1.404 82 I HN 0.646 nan 8.210 nan 0.000 0.496 83 D N 5.478 125.852 120.400 -0.044 0.000 2.191 83 D HA 0.074 4.714 4.640 0.000 0.000 0.221 83 D C 0.274 176.522 176.300 -0.087 0.000 1.006 83 D CA 1.405 55.371 54.000 -0.056 0.000 0.910 83 D CB 0.503 41.279 40.800 -0.040 0.000 1.031 83 D HN 0.391 nan 8.370 nan 0.000 0.447 84 K N -0.734 119.615 120.400 -0.085 0.000 2.395 84 K HA 0.541 4.861 4.320 0.000 0.000 0.247 84 K C -1.261 175.262 176.600 -0.129 0.000 0.973 84 K CA -0.875 55.351 56.287 -0.103 0.000 0.828 84 K CB 2.442 34.894 32.500 -0.080 0.000 1.272 84 K HN -0.022 nan 8.250 nan 0.000 0.439 85 L N 1.313 122.440 121.223 -0.160 0.000 2.381 85 L HA 0.359 4.700 4.340 0.000 0.000 0.274 85 L C -1.228 175.543 176.870 -0.166 0.000 0.988 85 L CA -0.654 54.055 54.840 -0.218 0.000 0.824 85 L CB 1.572 43.366 42.059 -0.442 0.000 1.263 85 L HN 0.787 nan 8.230 nan 0.000 0.410 86 c N 6.125 124.613 118.600 -0.187 0.000 2.285 86 c HA 0.855 5.425 4.570 0.000 0.000 0.335 86 c C -0.010 173.915 174.090 -0.276 0.000 1.267 86 c CA -0.388 55.815 56.329 -0.209 0.000 1.762 86 c CB -0.322 42.035 42.510 -0.255 0.000 2.365 86 c HN 0.681 nan 8.230 nan 0.000 0.527 87 V N 4.650 124.454 119.914 -0.183 0.000 2.962 87 V HA 0.690 4.810 4.120 0.000 0.000 0.313 87 V C -0.883 175.150 176.094 -0.101 0.000 1.099 87 V CA -0.878 61.348 62.300 -0.122 0.000 0.971 87 V CB 1.702 33.611 31.823 0.143 0.000 1.028 87 V HN 0.920 nan 8.190 nan 0.000 0.430 88 W N 3.522 124.879 121.300 0.096 0.000 2.311 88 W HA 0.333 4.993 4.660 0.000 0.000 0.310 88 W C 0.578 177.169 176.519 0.120 0.000 1.274 88 W CA -0.051 57.346 57.345 0.087 0.000 1.215 88 W CB 1.328 30.822 29.460 0.057 0.000 1.227 88 W HN 1.026 nan 8.180 nan 0.000 0.523 89 N N 1.148 120.031 118.700 0.306 0.000 2.314 89 N HA -0.143 4.597 4.740 0.000 0.000 0.200 89 N C 0.266 175.888 175.510 0.186 0.000 1.135 89 N CA 0.094 53.289 53.050 0.241 0.000 0.835 89 N CB -0.444 38.168 38.487 0.208 0.000 0.989 89 N HN 0.239 nan 8.380 nan 0.000 0.478 90 N N 0.187 119.004 118.700 0.196 0.000 2.320 90 N HA 0.081 4.821 4.740 0.000 0.000 0.237 90 N C -0.638 174.925 175.510 0.089 0.000 1.129 90 N CA -0.087 53.035 53.050 0.120 0.000 0.854 90 N CB 0.326 38.871 38.487 0.098 0.000 1.083 90 N HN -0.025 nan 8.380 nan 0.000 0.504 91 K N -0.321 120.147 120.400 0.113 0.000 2.477 91 K HA 0.464 4.784 4.320 0.000 0.000 0.255 91 K C -1.037 175.605 176.600 0.071 0.000 0.952 91 K CA -0.374 55.960 56.287 0.079 0.000 0.826 91 K CB 1.952 34.507 32.500 0.092 0.000 1.331 91 K HN -0.054 nan 8.250 nan 0.000 0.437 92 T N 3.326 117.903 114.554 0.037 0.000 2.847 92 T HA 0.402 4.752 4.350 0.000 0.000 0.291 92 T C -2.179 172.520 174.700 -0.001 0.000 0.998 92 T CA -1.161 60.946 62.100 0.012 0.000 0.967 92 T CB 1.622 70.490 68.868 -0.000 0.000 0.954 92 T HN 0.374 nan 8.240 nan 0.000 0.441 93 P HA 0.254 nan 4.420 nan 0.000 0.277 93 P C -0.294 177.030 177.300 0.040 0.000 1.271 93 P CA -0.702 62.374 63.100 -0.040 0.000 0.795 93 P CB 0.824 32.463 31.700 -0.101 0.000 1.101 94 N N -0.638 118.093 118.700 0.051 0.000 2.395 94 N HA 0.074 4.814 4.740 0.000 0.000 0.246 94 N C 0.175 175.868 175.510 0.305 0.000 1.246 94 N CA 0.169 53.349 53.050 0.216 0.000 0.879 94 N CB 0.205 38.870 38.487 0.297 0.000 1.098 94 N HN 0.310 nan 8.380 nan 0.000 0.444 95 S N 1.975 117.880 115.700 0.341 0.000 2.457 95 S HA 0.320 4.790 4.470 0.000 0.000 0.289 95 S C -0.030 174.788 174.600 0.364 0.000 1.163 95 S CA -0.822 57.606 58.200 0.379 0.000 1.078 95 S CB 0.244 63.712 63.200 0.448 0.000 0.987 95 S HN 0.313 nan 8.310 nan 0.000 0.482 96 I N 4.925 125.640 120.570 0.242 0.000 2.505 96 I HA 0.128 4.298 4.170 0.000 0.000 0.287 96 I C 1.206 177.338 176.117 0.024 0.000 1.104 96 I CA -0.218 61.121 61.300 0.066 0.000 1.387 96 I CB 0.881 38.905 38.000 0.040 0.000 1.404 96 I HN 0.843 nan 8.210 nan 0.000 0.528 97 A N 5.607 128.227 122.820 -0.334 0.000 1.973 97 A HA 0.667 4.987 4.320 0.000 0.000 0.210 97 A C 0.890 178.286 177.584 -0.313 0.000 1.200 97 A CA 0.797 52.461 52.037 -0.623 0.000 0.707 97 A CB 0.261 18.383 19.000 -1.463 0.000 0.862 97 A HN 0.752 nan 8.150 nan 0.000 0.461 98 A N -0.785 121.882 122.820 -0.255 0.000 2.610 98 A HA 0.675 4.995 4.320 0.000 0.000 0.291 98 A C -1.047 176.461 177.584 -0.126 0.000 1.086 98 A CA -0.211 51.731 52.037 -0.158 0.000 0.677 98 A CB 0.590 19.492 19.000 -0.163 0.000 1.278 98 A HN 0.903 nan 8.150 nan 0.000 0.414 99 I N -1.497 119.024 120.570 -0.081 0.000 2.865 99 I HA 0.886 5.056 4.170 0.000 0.000 0.302 99 I C -0.386 175.703 176.117 -0.047 0.000 1.140 99 I CA -0.712 60.549 61.300 -0.064 0.000 1.021 99 I CB 2.452 40.435 38.000 -0.028 0.000 1.233 99 I HN 0.825 nan 8.210 nan 0.000 0.427 100 S N 4.133 119.806 115.700 -0.045 0.000 2.569 100 S HA 0.884 5.354 4.470 0.000 0.000 0.280 100 S C -0.941 173.645 174.600 -0.024 0.000 1.111 100 S CA -0.821 57.359 58.200 -0.033 0.000 0.887 100 S CB 2.101 65.277 63.200 -0.039 0.000 1.095 100 S HN 0.755 nan 8.310 nan 0.000 0.476 101 M N 1.903 121.494 119.600 -0.015 0.000 2.371 101 M HA 0.536 5.016 4.480 0.000 0.000 0.287 101 M C -1.163 175.132 176.300 -0.009 0.000 1.149 101 M CA -0.403 54.892 55.300 -0.008 0.000 0.929 101 M CB 2.866 35.468 32.600 0.002 0.000 1.683 101 M HN 0.951 nan 8.290 nan 0.000 0.470 102 K N 0.855 121.249 120.400 -0.009 0.000 2.482 102 K HA 0.704 5.024 4.320 0.000 0.000 0.257 102 K C -1.448 175.148 176.600 -0.007 0.000 0.969 102 K CA -0.891 55.391 56.287 -0.009 0.000 0.842 102 K CB 1.911 34.404 32.500 -0.012 0.000 1.359 102 K HN 0.512 nan 8.250 nan 0.000 0.441 103 N N 0.000 118.696 118.700 -0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667