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 2gya_1_Q DATA FIRST_RESID 5 DATA SEQUENCE AKHRHARSSA QKVRLVADLI RGKKVSQALD ILTYTNKKAA VLVKKVLESA DATA SEQUENCE IANAEHNDGA DIDDLKVTKI FVDEGPSMKR IMPRAKGRAD RILKRTSHIT DATA SEQUENCE VVVSDR 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.588 177.584 0.006 0.000 1.274 5 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 5 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 6 K N 0.540 120.960 120.400 0.033 0.000 2.258 6 K HA 0.851 5.171 4.320 0.000 0.000 0.236 6 K C -0.448 176.215 176.600 0.105 0.000 1.008 6 K CA -0.736 55.606 56.287 0.093 0.000 0.869 6 K CB 1.657 34.242 32.500 0.142 0.000 1.171 6 K HN 0.800 nan 8.250 nan 0.000 0.447 7 H N -0.130 118.984 119.070 0.072 0.000 2.927 7 H HA 0.561 5.117 4.556 0.000 0.000 0.316 7 H C -0.581 174.766 175.328 0.032 0.000 1.403 7 H CA -0.655 55.404 56.048 0.019 0.000 1.288 7 H CB 2.213 31.978 29.762 0.004 0.000 1.944 7 H HN 0.754 nan 8.280 nan 0.000 0.629 8 R N -1.160 119.434 120.500 0.157 0.000 2.905 8 R HA 0.077 4.417 4.340 0.000 0.000 0.095 8 R C -0.423 175.957 176.300 0.134 0.000 0.614 8 R CA -0.593 55.516 56.100 0.015 0.000 0.416 8 R CB -0.331 29.762 30.300 -0.345 0.000 0.410 8 R HN 0.697 nan 8.270 nan 0.000 0.325 9 H N 0.854 120.028 119.070 0.174 0.000 3.327 9 H HA 0.337 4.893 4.556 0.000 0.000 0.229 9 H C -0.911 174.542 175.328 0.208 0.000 0.895 9 H CA -0.221 55.914 56.048 0.145 0.000 1.380 9 H CB -0.391 29.419 29.762 0.081 0.000 1.545 9 H HN 0.475 nan 8.280 nan 0.000 0.509 10 A N 5.013 127.983 122.820 0.250 0.000 2.318 10 A HA 0.371 4.691 4.320 0.000 0.000 0.317 10 A C 1.243 178.876 177.584 0.083 0.000 1.159 10 A CA -1.088 51.026 52.037 0.128 0.000 0.799 10 A CB 0.867 19.803 19.000 -0.107 0.000 1.194 10 A HN 0.847 nan 8.150 nan 0.000 0.479 11 R N 1.948 122.490 120.500 0.071 0.000 2.377 11 R HA -0.004 4.336 4.340 0.000 0.000 0.207 11 R C 0.020 176.334 176.300 0.023 0.000 1.075 11 R CA 0.813 56.940 56.100 0.046 0.000 1.035 11 R CB -0.889 29.433 30.300 0.038 0.000 0.857 11 R HN 0.468 nan 8.270 nan 0.000 0.475 12 S N 1.338 117.043 115.700 0.008 0.000 2.658 12 S HA -0.004 4.466 4.470 0.000 0.000 0.249 12 S C 1.109 175.715 174.600 0.009 0.000 1.363 12 S CA 0.311 58.508 58.200 -0.005 0.000 0.964 12 S CB 0.855 64.036 63.200 -0.031 0.000 0.973 12 S HN 0.598 nan 8.310 nan 0.000 0.588 13 S N -0.830 114.874 115.700 0.006 0.000 2.559 13 S HA 0.535 5.005 4.470 0.000 0.000 0.226 13 S C 1.164 175.774 174.600 0.016 0.000 1.000 13 S CA 0.473 58.680 58.200 0.012 0.000 0.948 13 S CB -0.068 63.138 63.200 0.009 0.000 0.870 13 S HN 1.416 nan 8.310 nan 0.000 0.497 14 A N 0.977 123.806 122.820 0.015 0.000 2.617 14 A HA -0.434 3.886 4.320 0.000 0.000 0.236 14 A C 1.702 179.296 177.584 0.016 0.000 0.514 14 A CA 2.189 54.240 52.037 0.022 0.000 1.126 14 A CB -2.217 16.803 19.000 0.034 0.000 1.393 14 A HN 0.627 nan 8.150 nan 0.000 0.693 15 Q N -0.826 118.982 119.800 0.013 0.000 2.033 15 Q HA 0.099 4.439 4.340 0.000 0.000 0.196 15 Q C 1.504 177.509 176.000 0.007 0.000 0.970 15 Q CA 2.103 57.913 55.803 0.011 0.000 0.828 15 Q CB -0.153 28.590 28.738 0.009 0.000 0.895 15 Q HN 0.582 nan 8.270 nan 0.000 0.440 16 K N -0.599 119.804 120.400 0.005 0.000 2.569 16 K HA 0.170 4.490 4.320 0.000 0.000 0.193 16 K C -0.785 175.813 176.600 -0.003 0.000 1.026 16 K CA 0.047 56.335 56.287 0.002 0.000 1.093 16 K CB 0.111 32.612 32.500 0.002 0.000 0.849 16 K HN 0.038 nan 8.250 nan 0.000 0.509 17 V N 0.820 120.732 119.914 -0.003 0.000 2.769 17 V HA 0.424 4.544 4.120 0.000 0.000 0.312 17 V C 0.266 176.360 176.094 -0.000 0.000 1.058 17 V CA -1.349 60.944 62.300 -0.012 0.000 0.952 17 V CB 1.674 33.487 31.823 -0.016 0.000 1.019 17 V HN 0.354 nan 8.190 nan 0.000 0.445 18 R N 2.373 122.873 120.500 -0.000 0.000 2.855 18 R HA -0.131 4.209 4.340 0.000 0.000 0.288 18 R C -0.847 175.461 176.300 0.013 0.000 0.942 18 R CA 1.226 57.337 56.100 0.018 0.000 0.705 18 R CB -1.072 29.246 30.300 0.031 0.000 1.791 18 R HN 0.949 nan 8.270 nan 0.000 0.478 19 L N 1.137 122.365 121.223 0.008 0.000 1.457 19 L HA 0.005 4.345 4.340 0.000 0.000 0.147 19 L C 0.791 177.663 176.870 0.004 0.000 1.318 19 L CA 0.522 55.366 54.840 0.007 0.000 1.241 19 L CB -0.487 41.574 42.059 0.004 0.000 2.558 19 L HN 0.128 nan 8.230 nan 0.000 0.487 20 V N 0.462 120.374 119.914 -0.003 0.000 3.125 20 V HA 0.276 4.396 4.120 0.000 0.000 0.249 20 V C 2.262 178.348 176.094 -0.014 0.000 1.113 20 V CA 1.481 63.777 62.300 -0.007 0.000 1.106 20 V CB 0.692 32.508 31.823 -0.013 0.000 0.768 20 V HN 0.450 nan 8.190 nan 0.000 0.468 21 A N 0.126 122.937 122.820 -0.015 0.000 1.902 21 A HA -0.159 4.161 4.320 0.000 0.000 0.217 21 A C 1.370 178.948 177.584 -0.010 0.000 1.181 21 A CA 1.669 53.692 52.037 -0.023 0.000 0.623 21 A CB -0.604 18.387 19.000 -0.015 0.000 0.818 21 A HN 0.704 nan 8.150 nan 0.000 0.443 22 D N -2.183 118.222 120.400 0.008 0.000 2.363 22 D HA 0.300 4.940 4.640 0.000 0.000 0.240 22 D C 0.990 177.293 176.300 0.005 0.000 1.236 22 D CA 0.666 54.676 54.000 0.016 0.000 0.927 22 D CB 0.261 41.074 40.800 0.023 0.000 1.150 22 D HN 0.275 nan 8.370 nan 0.000 0.458 23 L N -0.728 120.499 121.223 0.006 0.000 4.235 23 L HA -0.283 4.058 4.340 0.000 0.000 0.385 23 L C 1.154 178.021 176.870 -0.006 0.000 0.733 23 L CA 1.353 56.194 54.840 0.003 0.000 2.629 23 L CB -1.576 40.485 42.059 0.005 0.000 1.001 23 L HN 0.658 nan 8.230 nan 0.000 0.662 24 I N -1.850 118.711 120.570 -0.015 0.000 3.569 24 I HA 0.226 4.396 4.170 0.000 0.000 0.334 24 I C 1.717 177.809 176.117 -0.042 0.000 1.570 24 I CA -0.446 60.838 61.300 -0.027 0.000 1.082 24 I CB 0.234 38.214 38.000 -0.033 0.000 1.323 24 I HN 0.222 nan 8.210 nan 0.000 0.489 25 R N 0.894 121.375 120.500 -0.032 0.000 2.279 25 R HA 0.364 4.704 4.340 0.000 0.000 0.195 25 R C 0.819 177.097 176.300 -0.037 0.000 0.905 25 R CA 0.606 56.678 56.100 -0.047 0.000 1.044 25 R CB -0.780 29.510 30.300 -0.016 0.000 1.056 25 R HN 0.328 nan 8.270 nan 0.000 0.535 26 G N 2.677 111.465 108.800 -0.020 0.000 2.525 26 G HA2 0.118 4.078 3.960 0.000 0.000 0.276 26 G HA3 0.118 4.078 3.960 0.000 0.000 0.276 26 G C -0.160 174.727 174.900 -0.022 0.000 1.388 26 G CA -0.467 44.625 45.100 -0.014 0.000 1.050 26 G HN 0.289 nan 8.290 nan 0.000 0.520 27 K N -0.514 119.877 120.400 -0.015 0.000 2.202 27 K HA 0.117 4.437 4.320 0.000 0.000 0.238 27 K C -0.307 176.282 176.600 -0.019 0.000 1.070 27 K CA -0.174 56.103 56.287 -0.017 0.000 0.859 27 K CB 0.021 32.515 32.500 -0.011 0.000 1.140 27 K HN 0.376 nan 8.250 nan 0.000 0.515 28 K N -0.539 119.849 120.400 -0.019 0.000 6.739 28 K HA -0.137 4.183 4.320 0.000 0.000 0.734 28 K C 0.677 177.263 176.600 -0.023 0.000 2.222 28 K CA 0.738 57.014 56.287 -0.018 0.000 1.670 28 K CB -1.655 30.837 32.500 -0.014 0.000 1.867 28 K HN 0.617 nan 8.250 nan 0.000 0.308 29 V N 2.285 122.183 119.914 -0.026 0.000 2.453 29 V HA -0.241 3.879 4.120 0.000 0.000 0.247 29 V C 2.266 178.344 176.094 -0.028 0.000 1.048 29 V CA 2.675 64.956 62.300 -0.031 0.000 1.049 29 V CB -0.055 31.748 31.823 -0.033 0.000 0.672 29 V HN 0.884 nan 8.190 nan 0.000 0.457 30 S N -0.721 114.966 115.700 -0.022 0.000 2.382 30 S HA -0.242 4.228 4.470 0.000 0.000 0.228 30 S C 1.850 176.439 174.600 -0.019 0.000 1.027 30 S CA 1.237 59.425 58.200 -0.020 0.000 0.991 30 S CB -0.583 62.608 63.200 -0.015 0.000 0.823 30 S HN 0.643 nan 8.310 nan 0.000 0.469 31 Q N 0.978 120.768 119.800 -0.016 0.000 2.437 31 Q HA 0.234 4.574 4.340 0.000 0.000 0.210 31 Q C 2.053 178.042 176.000 -0.017 0.000 0.972 31 Q CA 1.081 56.876 55.803 -0.013 0.000 0.903 31 Q CB -0.534 28.198 28.738 -0.010 0.000 0.967 31 Q HN 0.805 nan 8.270 nan 0.000 0.486 32 A N 0.005 122.811 122.820 -0.024 0.000 2.220 32 A HA 0.043 4.363 4.320 0.000 0.000 0.211 32 A C 1.837 179.401 177.584 -0.033 0.000 1.176 32 A CA 0.312 52.332 52.037 -0.029 0.000 0.834 32 A CB 0.019 18.997 19.000 -0.036 0.000 0.868 32 A HN 0.330 nan 8.150 nan 0.000 0.488 33 L N -1.272 119.931 121.223 -0.034 0.000 2.286 33 L HA 0.167 4.507 4.340 0.000 0.000 0.203 33 L C 1.749 178.589 176.870 -0.050 0.000 1.068 33 L CA 1.613 56.427 54.840 -0.042 0.000 0.811 33 L CB -0.961 41.075 42.059 -0.039 0.000 0.989 33 L HN 0.272 nan 8.230 nan 0.000 0.467 34 D N 1.430 121.808 120.400 -0.036 0.000 2.092 34 D HA -0.222 4.418 4.640 0.000 0.000 0.193 34 D C 1.211 177.493 176.300 -0.031 0.000 0.994 34 D CA 1.354 55.335 54.000 -0.032 0.000 0.828 34 D CB -0.313 40.483 40.800 -0.007 0.000 0.963 34 D HN 0.499 nan 8.370 nan 0.000 0.450 35 I N -0.294 120.268 120.570 -0.014 0.000 2.823 35 I HA 0.043 4.213 4.170 0.000 0.000 0.290 35 I C 0.985 177.087 176.117 -0.025 0.000 1.091 35 I CA -0.279 61.021 61.300 -0.000 0.000 1.365 35 I CB 0.977 38.980 38.000 0.005 0.000 1.427 35 I HN 0.155 nan 8.210 nan 0.000 0.583 36 L N 3.816 125.030 121.223 -0.015 0.000 4.892 36 L HA -0.225 4.115 4.340 0.000 0.000 0.403 36 L C 1.143 177.969 176.870 -0.073 0.000 0.913 36 L CA 2.026 56.847 54.840 -0.031 0.000 1.653 36 L CB -2.161 39.876 42.059 -0.037 0.000 1.780 36 L HN 0.896 nan 8.230 nan 0.000 0.597 37 T N -1.321 113.152 114.554 -0.135 0.000 3.044 37 T HA 0.191 4.541 4.350 0.000 0.000 0.255 37 T C -0.075 174.375 174.700 -0.417 0.000 1.073 37 T CA 1.209 63.120 62.100 -0.315 0.000 1.125 37 T CB -0.087 68.506 68.868 -0.458 0.000 0.908 37 T HN 0.287 nan 8.240 nan 0.000 0.480 38 Y N 0.624 120.921 120.300 -0.005 0.000 2.349 38 Y HA 0.451 5.001 4.550 0.000 0.000 0.324 38 Y C 0.758 176.655 175.900 -0.005 0.000 1.005 38 Y CA -1.159 56.939 58.100 -0.004 0.000 1.240 38 Y CB 1.860 40.319 38.460 -0.003 0.000 1.117 38 Y HN -0.084 nan 8.280 nan 0.000 0.463 39 T N -0.520 114.116 114.554 0.136 0.000 2.992 39 T HA 0.035 4.385 4.350 0.000 0.000 0.255 39 T C 0.593 175.328 174.700 0.058 0.000 0.938 39 T CA -0.014 62.131 62.100 0.075 0.000 0.895 39 T CB 0.112 69.003 68.868 0.038 0.000 1.221 39 T HN 0.632 nan 8.240 nan 0.000 0.512 40 N N 1.533 120.273 118.700 0.066 0.000 2.713 40 N HA -0.146 4.594 4.740 0.000 0.000 0.251 40 N C -0.584 174.942 175.510 0.028 0.000 1.117 40 N CA 1.142 54.218 53.050 0.044 0.000 0.770 40 N CB -0.867 37.640 38.487 0.032 0.000 1.137 40 N HN 0.540 nan 8.380 nan 0.000 0.566 41 K N 0.387 120.802 120.400 0.025 0.000 2.443 41 K HA 0.308 4.628 4.320 0.000 0.000 0.252 41 K C 0.722 177.328 176.600 0.010 0.000 0.933 41 K CA -0.738 55.558 56.287 0.015 0.000 0.792 41 K CB 1.985 34.491 32.500 0.011 0.000 1.185 41 K HN -0.124 nan 8.250 nan 0.000 0.425 42 K N 0.825 121.229 120.400 0.007 0.000 2.218 42 K HA -0.152 4.168 4.320 0.000 0.000 0.205 42 K C 0.775 177.371 176.600 -0.005 0.000 1.046 42 K CA 1.351 57.640 56.287 0.003 0.000 0.933 42 K CB -0.087 32.415 32.500 0.003 0.000 0.728 42 K HN 0.603 nan 8.250 nan 0.000 0.454 43 A N 0.562 123.378 122.820 -0.006 0.000 2.990 43 A HA 0.421 4.741 4.320 0.000 0.000 0.282 43 A C 0.631 178.206 177.584 -0.014 0.000 1.688 43 A CA 0.478 52.506 52.037 -0.015 0.000 1.391 43 A CB -0.333 18.659 19.000 -0.012 0.000 1.112 43 A HN 0.316 nan 8.150 nan 0.000 0.588 44 A N 1.288 124.098 122.820 -0.017 0.000 1.472 44 A HA 0.390 4.710 4.320 0.000 0.000 0.214 44 A C 0.760 178.329 177.584 -0.025 0.000 1.836 44 A CA 0.802 52.828 52.037 -0.017 0.000 1.436 44 A CB -0.605 18.392 19.000 -0.006 0.000 1.362 44 A HN 1.513 nan 8.150 nan 0.000 0.359 45 V N -1.788 118.113 119.914 -0.021 0.000 3.385 45 V HA 0.622 4.742 4.120 0.000 0.000 0.301 45 V C 1.423 177.500 176.094 -0.029 0.000 1.082 45 V CA 0.379 62.667 62.300 -0.019 0.000 1.085 45 V CB 1.009 32.827 31.823 -0.009 0.000 1.152 45 V HN 1.973 nan 8.190 nan 0.000 0.465 46 L N 0.621 121.832 121.223 -0.020 0.000 3.153 46 L HA -0.233 4.107 4.340 0.000 0.000 0.369 46 L C 1.640 178.475 176.870 -0.059 0.000 3.110 46 L CA 2.609 57.425 54.840 -0.039 0.000 2.423 46 L CB -1.789 40.217 42.059 -0.089 0.000 2.474 46 L HN 0.775 nan 8.230 nan 0.000 0.797 47 V N 0.773 120.644 119.914 -0.071 0.000 3.510 47 V HA -0.104 4.016 4.120 0.000 0.000 0.270 47 V C 2.176 178.241 176.094 -0.048 0.000 1.201 47 V CA 2.086 64.343 62.300 -0.071 0.000 1.166 47 V CB -0.622 31.160 31.823 -0.069 0.000 0.825 47 V HN 0.775 nan 8.190 nan 0.000 0.484 48 K N -1.823 118.556 120.400 -0.035 0.000 2.387 48 K HA 0.184 4.504 4.320 0.000 0.000 0.197 48 K C 1.623 178.212 176.600 -0.018 0.000 1.127 48 K CA -0.290 55.979 56.287 -0.031 0.000 0.950 48 K CB -0.182 32.297 32.500 -0.034 0.000 1.017 48 K HN 0.081 nan 8.250 nan 0.000 0.519 49 K N 2.027 122.425 120.400 -0.003 0.000 2.574 49 K HA 0.044 4.364 4.320 0.000 0.000 0.193 49 K C 0.705 177.320 176.600 0.025 0.000 1.035 49 K CA 0.423 56.719 56.287 0.015 0.000 0.982 49 K CB -0.031 32.491 32.500 0.036 0.000 0.795 49 K HN 0.335 nan 8.250 nan 0.000 0.491 50 V N -3.564 116.356 119.914 0.011 0.000 3.074 50 V HA 0.407 4.527 4.120 0.000 0.000 0.314 50 V C 0.694 176.774 176.094 -0.024 0.000 1.117 50 V CA -1.216 61.088 62.300 0.007 0.000 1.014 50 V CB 2.152 33.987 31.823 0.021 0.000 1.057 50 V HN 0.096 nan 8.190 nan 0.000 0.438 51 L N -0.283 120.918 121.223 -0.036 0.000 4.696 51 L HA -0.198 4.142 4.340 0.000 0.000 0.425 51 L C 0.767 177.612 176.870 -0.042 0.000 1.115 51 L CA 2.407 57.216 54.840 -0.051 0.000 0.996 51 L CB -1.196 40.827 42.059 -0.060 0.000 2.077 51 L HN 1.274 nan 8.230 nan 0.000 0.792 52 E N -1.216 118.965 120.200 -0.032 0.000 2.661 52 E HA 0.039 4.389 4.350 0.000 0.000 0.202 52 E C 1.503 178.090 176.600 -0.022 0.000 0.911 52 E CA 0.704 57.088 56.400 -0.027 0.000 1.581 52 E CB 0.056 29.744 29.700 -0.020 0.000 1.667 52 E HN 0.556 nan 8.360 nan 0.000 0.911 53 S N -0.141 115.550 115.700 -0.015 0.000 2.524 53 S HA 0.301 4.771 4.470 0.000 0.000 0.216 53 S C 1.730 176.313 174.600 -0.029 0.000 0.987 53 S CA 0.357 58.551 58.200 -0.009 0.000 0.909 53 S CB 0.969 64.174 63.200 0.007 0.000 0.781 53 S HN 0.296 nan 8.310 nan 0.000 0.521 54 A N 2.512 125.309 122.820 -0.038 0.000 1.911 54 A HA 0.251 4.571 4.320 0.000 0.000 0.212 54 A C 2.088 179.630 177.584 -0.070 0.000 1.189 54 A CA 0.937 52.942 52.037 -0.053 0.000 0.639 54 A CB -0.728 18.239 19.000 -0.054 0.000 0.839 54 A HN 0.680 nan 8.150 nan 0.000 0.449 55 I N -1.383 119.149 120.570 -0.064 0.000 2.394 55 I HA 0.189 4.359 4.170 0.000 0.000 0.251 55 I C 1.234 177.296 176.117 -0.093 0.000 1.136 55 I CA 0.331 61.590 61.300 -0.068 0.000 1.425 55 I CB -0.856 37.113 38.000 -0.052 0.000 1.079 55 I HN 0.171 nan 8.210 nan 0.000 0.425 56 A N 1.000 123.766 122.820 -0.090 0.000 2.287 56 A HA 0.412 4.732 4.320 0.000 0.000 0.273 56 A C 1.046 178.481 177.584 -0.249 0.000 1.091 56 A CA 0.281 52.240 52.037 -0.130 0.000 0.817 56 A CB -0.028 18.952 19.000 -0.032 0.000 1.069 56 A HN 0.587 nan 8.150 nan 0.000 0.492 57 N N -1.752 116.574 118.700 -0.623 0.000 2.929 57 N HA -0.254 4.486 4.740 0.000 0.000 0.234 57 N C 0.674 175.953 175.510 -0.384 0.000 0.908 57 N CA 2.868 55.521 53.050 -0.661 0.000 0.993 57 N CB -1.317 37.065 38.487 -0.176 0.000 1.075 57 N HN 1.060 nan 8.380 nan 0.000 0.603 58 A N -1.178 121.464 122.820 -0.296 0.000 2.140 58 A HA 0.207 4.527 4.320 0.000 0.000 0.209 58 A C 1.850 179.342 177.584 -0.153 0.000 1.181 58 A CA 0.728 52.665 52.037 -0.167 0.000 0.824 58 A CB 0.062 18.993 19.000 -0.114 0.000 0.879 58 A HN 0.375 nan 8.150 nan 0.000 0.480 59 E N 0.685 120.763 120.200 -0.204 0.000 2.021 59 E HA 0.013 4.363 4.350 0.000 0.000 0.191 59 E C 0.289 176.839 176.600 -0.083 0.000 0.971 59 E CA 0.769 57.101 56.400 -0.112 0.000 0.825 59 E CB -0.818 28.838 29.700 -0.072 0.000 0.788 59 E HN 0.860 nan 8.360 nan 0.000 0.460 60 H N 1.048 120.113 119.070 -0.008 0.000 2.582 60 H HA 0.303 4.859 4.556 0.000 0.000 0.345 60 H C 0.274 175.598 175.328 -0.007 0.000 1.104 60 H CA -0.492 55.552 56.048 -0.007 0.000 1.390 60 H CB 0.399 30.157 29.762 -0.006 0.000 1.461 60 H HN 0.056 nan 8.280 nan 0.000 0.551 61 N N 3.065 121.849 118.700 0.140 0.000 3.886 61 N HA -0.212 4.528 4.740 0.000 0.000 0.294 61 N C -1.277 174.226 175.510 -0.012 0.000 2.109 61 N CA 1.004 54.104 53.050 0.083 0.000 2.630 61 N CB -0.637 37.944 38.487 0.157 0.000 0.502 61 N HN 1.028 nan 8.380 nan 0.000 0.624 62 D N 0.021 120.419 120.400 -0.003 0.000 2.809 62 D HA -0.104 4.536 4.640 0.000 0.000 0.234 62 D C 0.843 177.127 176.300 -0.026 0.000 1.111 62 D CA 1.465 55.453 54.000 -0.020 0.000 0.726 62 D CB -1.734 39.044 40.800 -0.036 0.000 1.089 62 D HN 0.977 nan 8.370 nan 0.000 0.436 63 G N 0.280 109.074 108.800 -0.011 0.000 2.411 63 G HA2 0.331 4.291 3.960 0.000 0.000 0.256 63 G HA3 0.331 4.291 3.960 0.000 0.000 0.256 63 G C 0.318 175.207 174.900 -0.018 0.000 0.757 63 G CA 0.801 45.896 45.100 -0.009 0.000 0.985 63 G HN 0.881 nan 8.290 nan 0.000 0.334 64 A N 2.771 125.577 122.820 -0.023 0.000 2.608 64 A HA 0.615 4.935 4.320 0.000 0.000 0.292 64 A C -1.097 176.474 177.584 -0.022 0.000 1.066 64 A CA -0.840 51.182 52.037 -0.025 0.000 0.676 64 A CB 1.344 20.323 19.000 -0.035 0.000 1.277 64 A HN 0.567 nan 8.150 nan 0.000 0.413 65 D N 1.058 121.447 120.400 -0.019 0.000 2.249 65 D HA 0.354 4.994 4.640 0.000 0.000 0.246 65 D C 1.213 177.501 176.300 -0.019 0.000 1.114 65 D CA -0.269 53.721 54.000 -0.015 0.000 0.854 65 D CB 1.463 42.256 40.800 -0.011 0.000 1.132 65 D HN 0.473 nan 8.370 nan 0.000 0.461 66 I N 1.647 122.206 120.570 -0.019 0.000 2.614 66 I HA -0.241 3.929 4.170 0.000 0.000 0.258 66 I C 1.035 177.142 176.117 -0.017 0.000 1.189 66 I CA 1.278 62.566 61.300 -0.021 0.000 1.462 66 I CB 0.169 38.158 38.000 -0.018 0.000 1.092 66 I HN 0.376 nan 8.210 nan 0.000 0.442 67 D N -0.602 119.790 120.400 -0.013 0.000 2.264 67 D HA -0.195 4.445 4.640 0.000 0.000 0.208 67 D C 0.827 177.120 176.300 -0.012 0.000 0.966 67 D CA 1.092 55.085 54.000 -0.011 0.000 0.864 67 D CB -0.235 40.560 40.800 -0.008 0.000 0.933 67 D HN 0.339 nan 8.370 nan 0.000 0.499 68 D N -1.016 119.375 120.400 -0.014 0.000 2.582 68 D HA 0.188 4.828 4.640 0.000 0.000 0.246 68 D C -0.724 175.564 176.300 -0.019 0.000 1.334 68 D CA -0.425 53.566 54.000 -0.014 0.000 0.805 68 D CB 0.503 41.296 40.800 -0.012 0.000 1.087 68 D HN 0.246 nan 8.370 nan 0.000 0.499 69 L N -1.110 120.099 121.223 -0.023 0.000 2.264 69 L HA 0.634 4.974 4.340 0.000 0.000 0.289 69 L C -0.216 176.635 176.870 -0.031 0.000 1.044 69 L CA -0.415 54.408 54.840 -0.029 0.000 0.807 69 L CB 0.741 42.779 42.059 -0.035 0.000 1.192 69 L HN -0.351 nan 8.230 nan 0.000 0.425 70 K N 2.793 123.174 120.400 -0.032 0.000 2.346 70 K HA 0.622 4.942 4.320 0.000 0.000 0.238 70 K C -0.926 175.647 176.600 -0.045 0.000 1.039 70 K CA -0.981 55.285 56.287 -0.034 0.000 0.861 70 K CB 2.041 34.525 32.500 -0.027 0.000 1.278 70 K HN 0.398 nan 8.250 nan 0.000 0.460 71 V N 1.692 121.576 119.914 -0.050 0.000 2.389 71 V HA 0.058 4.178 4.120 0.000 0.000 0.264 71 V C 1.488 177.540 176.094 -0.070 0.000 1.049 71 V CA 0.114 62.372 62.300 -0.070 0.000 0.932 71 V CB 0.654 32.433 31.823 -0.073 0.000 1.011 71 V HN 0.939 nan 8.190 nan 0.000 0.475 72 T N 3.660 118.165 114.554 -0.083 0.000 2.925 72 T HA 0.142 4.492 4.350 0.000 0.000 0.245 72 T C 0.673 175.309 174.700 -0.105 0.000 1.025 72 T CA 0.690 62.750 62.100 -0.067 0.000 1.149 72 T CB 0.155 68.994 68.868 -0.048 0.000 0.866 72 T HN 0.424 nan 8.240 nan 0.000 0.437 73 K N 1.878 122.149 120.400 -0.215 0.000 2.565 73 K HA 0.436 4.756 4.320 0.000 0.000 0.249 73 K C -1.350 174.768 176.600 -0.804 0.000 0.958 73 K CA -0.570 55.422 56.287 -0.492 0.000 0.806 73 K CB 1.747 34.043 32.500 -0.339 0.000 1.194 73 K HN 0.497 nan 8.250 nan 0.000 0.434 74 I N -0.159 119.799 120.570 -1.021 0.000 2.468 74 I HA 0.619 4.789 4.170 0.000 0.000 0.285 74 I C -0.955 174.726 176.117 -0.727 0.000 1.039 74 I CA -0.556 60.306 61.300 -0.729 0.000 1.074 74 I CB 0.912 38.720 38.000 -0.320 0.000 1.228 74 I HN 0.342 nan 8.210 nan 0.000 0.436 75 F N 4.613 124.513 119.950 -0.084 0.000 2.603 75 F HA 0.816 5.343 4.527 0.000 0.000 0.317 75 F C -0.275 175.419 175.800 -0.177 0.000 1.066 75 F CA -1.579 56.370 58.000 -0.086 0.000 0.941 75 F CB 2.559 41.535 39.000 -0.040 0.000 1.291 75 F HN 0.383 nan 8.300 nan 0.000 0.472 76 V N -0.477 119.476 119.914 0.065 0.000 2.398 76 V HA 0.573 4.693 4.120 0.000 0.000 0.282 76 V C -1.806 174.330 176.094 0.070 0.000 1.014 76 V CA -0.529 61.728 62.300 -0.070 0.000 0.838 76 V CB 1.238 33.024 31.823 -0.063 0.000 1.018 76 V HN 0.740 nan 8.190 nan 0.000 0.432 77 D N 3.328 123.857 120.400 0.215 0.000 2.386 77 D HA 0.687 5.327 4.640 0.000 0.000 0.247 77 D C -0.510 175.976 176.300 0.311 0.000 1.336 77 D CA 0.075 54.216 54.000 0.234 0.000 0.976 77 D CB 2.779 43.685 40.800 0.176 0.000 1.257 77 D HN 0.700 nan 8.370 nan 0.000 0.570 78 E N 0.402 120.728 120.200 0.210 0.000 2.449 78 E HA 0.741 5.091 4.350 0.000 0.000 0.278 78 E C -1.025 175.619 176.600 0.072 0.000 1.059 78 E CA -0.728 55.737 56.400 0.109 0.000 0.854 78 E CB 1.763 31.554 29.700 0.151 0.000 1.465 78 E HN 0.383 nan 8.360 nan 0.000 0.462 79 G N -0.122 108.704 108.800 0.044 0.000 3.003 79 G HA2 0.686 4.646 3.960 0.000 0.000 0.243 79 G HA3 0.686 4.646 3.960 0.000 0.000 0.243 79 G C -2.704 172.230 174.900 0.058 0.000 1.176 79 G CA -0.815 44.313 45.100 0.047 0.000 0.812 79 G HN 0.438 nan 8.290 nan 0.000 0.584 80 P HA 0.505 nan 4.420 nan 0.000 0.286 80 P C -0.799 176.523 177.300 0.036 0.000 1.292 80 P CA -0.587 62.535 63.100 0.036 0.000 0.842 80 P CB 1.802 33.519 31.700 0.029 0.000 1.207 81 S N 0.228 115.944 115.700 0.027 0.000 2.525 81 S HA 0.630 5.100 4.470 0.000 0.000 0.278 81 S C -0.434 174.178 174.600 0.019 0.000 1.234 81 S CA -0.491 57.723 58.200 0.023 0.000 1.058 81 S CB -0.577 62.634 63.200 0.018 0.000 0.983 81 S HN 0.390 nan 8.310 nan 0.000 0.495 82 M N 4.363 123.974 119.600 0.018 0.000 2.535 82 M HA 0.447 4.927 4.480 0.000 0.000 0.314 82 M C -0.657 175.649 176.300 0.010 0.000 1.153 82 M CA -0.908 54.400 55.300 0.013 0.000 0.924 82 M CB 1.432 34.039 32.600 0.012 0.000 1.710 82 M HN 0.499 nan 8.290 nan 0.000 0.451 83 K N 4.443 124.848 120.400 0.007 0.000 2.402 83 K HA 0.171 4.492 4.320 0.000 0.000 0.285 83 K C -1.223 175.380 176.600 0.005 0.000 1.054 83 K CA 0.488 56.778 56.287 0.006 0.000 1.001 83 K CB 0.243 32.745 32.500 0.004 0.000 0.946 83 K HN 0.674 nan 8.250 nan 0.000 0.473 84 R N 4.117 124.620 120.500 0.005 0.000 2.750 84 R HA 0.387 4.728 4.340 0.000 0.000 0.281 84 R C -0.340 175.962 176.300 0.004 0.000 0.972 84 R CA -1.038 55.065 56.100 0.004 0.000 0.912 84 R CB 1.163 31.467 30.300 0.006 0.000 1.187 84 R HN 0.416 nan 8.270 nan 0.000 0.464 85 I N 2.588 123.160 120.570 0.003 0.000 2.448 85 I HA 0.291 4.461 4.170 0.000 0.000 0.284 85 I C 0.487 176.606 176.117 0.003 0.000 1.135 85 I CA 0.171 61.472 61.300 0.003 0.000 1.207 85 I CB 0.345 38.347 38.000 0.002 0.000 1.548 85 I HN 0.296 nan 8.210 nan 0.000 0.543 86 M N 7.002 126.604 119.600 0.003 0.000 2.105 86 M HA 0.384 4.864 4.480 0.000 0.000 0.350 86 M C -2.220 174.082 176.300 0.003 0.000 1.308 86 M CA -1.574 53.728 55.300 0.004 0.000 1.108 86 M CB 0.921 33.523 32.600 0.005 0.000 1.622 86 M HN 0.097 nan 8.290 nan 0.000 0.468 87 P HA 0.056 nan 4.420 nan 0.000 0.267 87 P C -1.370 175.932 177.300 0.003 0.000 1.328 87 P CA 0.098 63.200 63.100 0.003 0.000 0.990 87 P CB -0.258 31.443 31.700 0.002 0.000 1.168 88 R N 2.915 123.417 120.500 0.003 0.000 2.720 88 R HA 0.770 5.110 4.340 0.000 0.000 0.272 88 R C -0.520 175.781 176.300 0.002 0.000 0.991 88 R CA -0.607 55.495 56.100 0.003 0.000 1.010 88 R CB 0.790 31.092 30.300 0.003 0.000 1.141 88 R HN 0.426 nan 8.270 nan 0.000 0.494 89 A N 1.288 124.110 122.820 0.002 0.000 2.436 89 A HA -0.202 4.118 4.320 0.000 0.000 0.686 89 A C 0.821 178.406 177.584 0.002 0.000 0.139 89 A CA 0.698 52.737 52.037 0.002 0.000 0.026 89 A CB -0.793 18.208 19.000 0.002 0.000 3.974 89 A HN 0.957 nan 8.150 nan 0.000 0.548 90 K N 0.716 121.117 120.400 0.002 0.000 2.071 90 K HA -0.101 4.219 4.320 0.000 0.000 0.217 90 K C 1.117 177.718 176.600 0.002 0.000 1.054 90 K CA 1.878 58.166 56.287 0.002 0.000 0.937 90 K CB -0.174 32.326 32.500 0.001 0.000 0.719 90 K HN 1.835 nan 8.250 nan 0.000 0.454 91 G N 0.618 109.419 108.800 0.002 0.000 2.704 91 G HA2 0.541 4.501 3.960 0.000 0.000 0.280 91 G HA3 0.541 4.501 3.960 0.000 0.000 0.280 91 G C -1.360 173.541 174.900 0.002 0.000 1.499 91 G CA -0.505 44.596 45.100 0.001 0.000 1.146 91 G HN 0.089 nan 8.290 nan 0.000 0.558 92 R N 0.447 120.948 120.500 0.002 0.000 3.012 92 R HA 0.715 5.055 4.340 0.000 0.000 0.287 92 R C -1.722 174.579 176.300 0.002 0.000 0.990 92 R CA 0.054 56.155 56.100 0.002 0.000 0.839 92 R CB 0.667 30.968 30.300 0.002 0.000 1.317 92 R HN 1.330 nan 8.270 nan 0.000 0.518 93 A N 1.363 124.184 122.820 0.002 0.000 2.371 93 A HA 0.707 5.027 4.320 0.000 0.000 0.311 93 A C -1.662 175.924 177.584 0.002 0.000 1.068 93 A CA -0.228 51.810 52.037 0.002 0.000 0.744 93 A CB 1.511 20.512 19.000 0.002 0.000 1.239 93 A HN 0.643 nan 8.150 nan 0.000 0.435 94 D N 0.509 120.911 120.400 0.003 0.000 2.927 94 D HA 0.383 5.023 4.640 0.000 0.000 0.219 94 D C -0.782 175.520 176.300 0.003 0.000 1.248 94 D CA -0.398 53.604 54.000 0.003 0.000 0.861 94 D CB 1.227 42.029 40.800 0.003 0.000 1.677 94 D HN 0.495 nan 8.370 nan 0.000 0.511 95 R N 3.050 123.552 120.500 0.004 0.000 2.308 95 R HA 0.508 4.848 4.340 0.000 0.000 0.305 95 R C -0.088 176.215 176.300 0.005 0.000 1.053 95 R CA -0.610 55.492 56.100 0.004 0.000 0.957 95 R CB 1.068 31.370 30.300 0.004 0.000 1.022 95 R HN 0.440 nan 8.270 nan 0.000 0.461 96 I N 4.385 124.959 120.570 0.006 0.000 2.395 96 I HA 0.036 4.206 4.170 0.000 0.000 0.289 96 I C 0.980 177.102 176.117 0.008 0.000 1.023 96 I CA -0.220 61.084 61.300 0.007 0.000 1.350 96 I CB 1.064 39.069 38.000 0.008 0.000 1.409 96 I HN 0.512 nan 8.210 nan 0.000 0.507 97 L N 6.355 127.584 121.223 0.009 0.000 2.737 97 L HA 0.117 4.457 4.340 0.000 0.000 0.236 97 L C 1.029 177.907 176.870 0.013 0.000 1.219 97 L CA -0.270 54.576 54.840 0.010 0.000 1.021 97 L CB -0.768 41.296 42.059 0.009 0.000 1.291 97 L HN 0.575 nan 8.230 nan 0.000 0.470 98 K N 2.251 122.659 120.400 0.014 0.000 2.524 98 K HA 0.012 4.332 4.320 0.000 0.000 0.279 98 K C -0.206 176.407 176.600 0.021 0.000 0.993 98 K CA 0.499 56.796 56.287 0.017 0.000 1.030 98 K CB 0.725 33.234 32.500 0.017 0.000 0.891 98 K HN 0.291 nan 8.250 nan 0.000 0.488 99 R N 1.344 121.858 120.500 0.024 0.000 2.981 99 R HA 0.515 4.855 4.340 0.000 0.000 0.228 99 R C 0.120 176.443 176.300 0.038 0.000 1.421 99 R CA -0.644 55.474 56.100 0.030 0.000 1.073 99 R CB 0.753 31.070 30.300 0.028 0.000 1.568 99 R HN 0.877 nan 8.270 nan 0.000 0.514 100 T N -2.975 111.608 114.554 0.049 0.000 2.618 100 T HA 0.734 5.084 4.350 0.000 0.000 0.286 100 T C -0.964 173.777 174.700 0.067 0.000 1.027 100 T CA -0.630 61.505 62.100 0.058 0.000 1.063 100 T CB 1.404 70.322 68.868 0.083 0.000 1.440 100 T HN 0.756 nan 8.240 nan 0.000 0.505 101 S N 0.536 116.283 115.700 0.079 0.000 2.579 101 S HA 0.443 4.913 4.470 0.000 0.000 0.290 101 S C -1.254 173.420 174.600 0.122 0.000 1.123 101 S CA -1.059 57.207 58.200 0.110 0.000 0.894 101 S CB 0.743 63.974 63.200 0.052 0.000 1.095 101 S HN 1.356 nan 8.310 nan 0.000 0.450 102 H N 1.654 120.737 119.070 0.022 0.000 2.458 102 H HA 0.664 5.220 4.556 0.000 0.000 0.330 102 H C -1.094 174.246 175.328 0.020 0.000 1.111 102 H CA -1.211 54.863 56.048 0.044 0.000 1.245 102 H CB 0.783 30.592 29.762 0.077 0.000 1.456 102 H HN 0.534 nan 8.280 nan 0.000 0.488 103 I N 3.417 123.896 120.570 -0.152 0.000 2.257 103 I HA 0.037 4.207 4.170 0.000 0.000 0.290 103 I C 0.979 176.988 176.117 -0.180 0.000 1.137 103 I CA -0.029 61.144 61.300 -0.210 0.000 1.255 103 I CB 0.352 38.269 38.000 -0.139 0.000 1.485 103 I HN 0.602 nan 8.210 nan 0.000 0.534 104 T N 5.246 119.597 114.554 -0.338 0.000 2.794 104 T HA 0.568 4.918 4.350 0.000 0.000 0.296 104 T C -0.298 174.300 174.700 -0.169 0.000 0.949 104 T CA -0.166 61.840 62.100 -0.158 0.000 1.101 104 T CB 0.208 69.030 68.868 -0.076 0.000 0.905 104 T HN 0.207 nan 8.240 nan 0.000 0.516 105 V N 6.078 125.921 119.914 -0.118 0.000 2.686 105 V HA 0.541 4.661 4.120 0.000 0.000 0.306 105 V C -0.340 175.686 176.094 -0.113 0.000 1.065 105 V CA -0.926 61.286 62.300 -0.146 0.000 0.894 105 V CB 2.095 33.848 31.823 -0.118 0.000 1.004 105 V HN 0.865 nan 8.190 nan 0.000 0.424 106 V N 3.086 122.919 119.914 -0.136 0.000 2.349 106 V HA 0.691 4.811 4.120 0.000 0.000 0.284 106 V C -0.200 175.837 176.094 -0.094 0.000 1.014 106 V CA -0.685 61.557 62.300 -0.098 0.000 0.826 106 V CB 1.379 33.150 31.823 -0.086 0.000 1.009 106 V HN 0.792 nan 8.190 nan 0.000 0.431 107 V N 1.555 121.423 119.914 -0.077 0.000 2.204 107 V HA 0.636 4.756 4.120 0.000 0.000 0.264 107 V C 0.341 176.401 176.094 -0.056 0.000 1.106 107 V CA 0.111 62.371 62.300 -0.068 0.000 0.947 107 V CB -0.362 31.422 31.823 -0.066 0.000 1.164 107 V HN 0.741 nan 8.190 nan 0.000 0.461 108 S N 2.034 117.705 115.700 -0.048 0.000 2.690 108 S HA 0.439 4.909 4.470 0.000 0.000 0.285 108 S C -0.177 174.403 174.600 -0.032 0.000 1.135 108 S CA -0.627 57.550 58.200 -0.039 0.000 1.020 108 S CB 0.709 63.889 63.200 -0.032 0.000 1.159 108 S HN 0.777 nan 8.310 nan 0.000 0.534 109 D N 1.925 122.309 120.400 -0.026 0.000 2.348 109 D HA 0.208 4.848 4.640 0.000 0.000 0.253 109 D C 0.246 176.535 176.300 -0.017 0.000 1.161 109 D CA 0.156 54.144 54.000 -0.021 0.000 0.876 109 D CB 0.567 41.357 40.800 -0.017 0.000 1.160 109 D HN 0.164 nan 8.370 nan 0.000 0.459 110 R N 0.000 120.490 120.500 -0.016 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 110 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535