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 1kx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS TGGKAPRKQL ATKAARKSAP ATGGVKKPHR YRPGTVALRE DATA SEQUENCE IRRYQKSTEL LIRKLPFQRL VREIAQDFKT DLRFQSSAVM ALQEASEAYL DATA SEQUENCE VALFEDTNLC AIHAKRVTIM PKDIQLARRI RGERA 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 R N -1.404 119.096 120.500 -0.001 0.000 3.977 2 R HA 0.381 4.721 4.340 -0.000 0.000 0.093 2 R C 0.292 176.592 176.300 -0.001 0.000 0.611 2 R CA 1.310 57.410 56.100 -0.001 0.000 0.434 2 R CB -0.946 29.353 30.300 -0.001 0.000 1.155 2 R HN 1.316 nan 8.270 nan 0.000 0.329 3 T N -1.394 113.160 114.554 -0.001 0.000 4.658 3 T HA 0.100 4.450 4.350 -0.000 0.000 0.279 3 T C -0.211 174.489 174.700 -0.001 0.000 1.419 3 T CA 0.806 62.905 62.100 -0.001 0.000 1.409 3 T CB -0.602 68.266 68.868 -0.001 0.000 0.885 3 T HN 0.379 nan 8.240 nan 0.000 0.710 4 K N 0.887 121.287 120.400 -0.001 0.000 3.065 4 K HA 0.284 4.604 4.320 -0.000 0.000 0.355 4 K C 1.229 177.829 176.600 -0.001 0.000 1.026 4 K CA 0.352 56.639 56.287 -0.001 0.000 1.177 4 K CB -0.117 32.382 32.500 -0.001 0.000 1.076 4 K HN 0.164 nan 8.250 nan 0.000 0.456 5 Q N -1.560 118.240 119.800 -0.001 0.000 1.920 5 Q HA -0.301 4.038 4.340 -0.000 0.000 0.176 5 Q C 1.795 177.794 176.000 -0.001 0.000 2.930 5 Q CA 2.786 58.588 55.803 -0.001 0.000 0.210 5 Q CB -2.260 26.478 28.738 -0.001 0.000 0.279 5 Q HN 0.804 nan 8.270 nan 0.000 0.368 6 T N -0.102 114.451 114.554 -0.001 0.000 2.764 6 T HA 0.357 4.707 4.350 -0.000 0.000 0.243 6 T C 1.293 175.992 174.700 -0.001 0.000 1.065 6 T CA 2.331 64.430 62.100 -0.001 0.000 1.219 6 T CB -0.671 68.197 68.868 -0.002 0.000 0.918 6 T HN 1.239 nan 8.240 nan 0.000 0.409 7 A N 1.194 124.013 122.820 -0.001 0.000 2.799 7 A HA -0.260 4.060 4.320 -0.000 0.000 0.274 7 A C 1.126 178.709 177.584 -0.001 0.000 1.393 7 A CA 1.363 53.399 52.037 -0.001 0.000 0.909 7 A CB -2.217 16.783 19.000 -0.001 0.000 1.012 7 A HN 0.551 nan 8.150 nan 0.000 0.653 8 R N -0.164 120.335 120.500 -0.002 0.000 4.559 8 R HA 0.206 4.546 4.340 -0.000 0.000 0.177 8 R C 0.858 177.157 176.300 -0.002 0.000 1.875 8 R CA 0.564 56.663 56.100 -0.002 0.000 1.509 8 R CB -0.439 29.860 30.300 -0.002 0.000 1.395 8 R HN 0.591 nan 8.270 nan 0.000 0.830 9 K N -0.533 119.866 120.400 -0.002 0.000 2.326 9 K HA -0.321 3.999 4.320 -0.000 0.000 0.145 9 K C 0.729 177.328 176.600 -0.002 0.000 1.453 9 K CA 1.943 58.229 56.287 -0.002 0.000 0.694 9 K CB -1.347 31.152 32.500 -0.002 0.000 0.547 9 K HN 0.352 nan 8.250 nan 0.000 0.982 10 S N -2.193 113.506 115.700 -0.002 0.000 2.931 10 S HA 0.170 4.640 4.470 -0.000 0.000 0.251 10 S C 0.514 175.112 174.600 -0.002 0.000 1.078 10 S CA 0.499 58.698 58.200 -0.002 0.000 0.835 10 S CB 0.940 64.139 63.200 -0.002 0.000 0.798 10 S HN 0.712 nan 8.310 nan 0.000 0.495 11 T N -0.371 114.181 114.554 -0.002 0.000 2.591 11 T HA 0.586 4.936 4.350 -0.000 0.000 0.274 11 T C -0.992 173.707 174.700 -0.002 0.000 0.945 11 T CA 0.277 62.376 62.100 -0.002 0.000 1.087 11 T CB 1.090 69.957 68.868 -0.002 0.000 1.416 11 T HN 1.068 nan 8.240 nan 0.000 0.514 12 G N -0.761 108.038 108.800 -0.002 0.000 3.402 12 G HA2 0.211 4.171 3.960 -0.000 0.000 0.686 12 G HA3 0.211 4.171 3.960 -0.000 0.000 0.686 12 G C 0.519 175.418 174.900 -0.002 0.000 0.983 12 G CA 0.063 45.161 45.100 -0.002 0.000 0.821 12 G HN 1.328 nan 8.290 nan 0.000 0.500 13 G N 1.964 110.762 108.800 -0.003 0.000 3.126 13 G HA2 0.290 4.250 3.960 -0.000 0.000 0.224 13 G HA3 0.290 4.250 3.960 -0.000 0.000 0.224 13 G C 0.765 175.664 174.900 -0.003 0.000 1.142 13 G CA -0.009 45.089 45.100 -0.003 0.000 0.759 13 G HN 0.621 nan 8.290 nan 0.000 0.550 14 K N 1.103 121.501 120.400 -0.002 0.000 2.451 14 K HA 0.275 4.595 4.320 -0.000 0.000 0.280 14 K C 1.122 177.721 176.600 -0.002 0.000 1.020 14 K CA 0.316 56.602 56.287 -0.002 0.000 1.008 14 K CB 1.536 34.035 32.500 -0.002 0.000 0.917 14 K HN 0.067 nan 8.250 nan 0.000 0.478 15 A N 5.910 128.729 122.820 -0.002 0.000 1.911 15 A HA 0.036 4.356 4.320 -0.000 0.000 0.212 15 A C -0.636 176.947 177.584 -0.002 0.000 1.189 15 A CA 0.369 52.404 52.037 -0.002 0.000 0.639 15 A CB -0.893 18.106 19.000 -0.002 0.000 0.839 15 A HN 0.509 nan 8.150 nan 0.000 0.449 16 P HA -0.165 nan 4.420 nan 0.000 0.217 16 P C 0.133 177.433 177.300 -0.001 0.000 1.148 16 P CA 1.198 64.297 63.100 -0.001 0.000 0.834 16 P CB -0.010 31.690 31.700 -0.001 0.000 0.783 17 R N -2.618 117.881 120.500 -0.001 0.000 4.015 17 R HA -0.131 4.209 4.340 -0.000 0.000 0.412 17 R C 0.365 176.664 176.300 -0.001 0.000 0.241 17 R CA 0.892 56.992 56.100 -0.001 0.000 1.314 17 R CB -1.785 28.514 30.300 -0.001 0.000 1.116 17 R HN 0.225 nan 8.270 nan 0.000 0.506 18 K N 2.689 123.089 120.400 -0.001 0.000 3.256 18 K HA 0.008 4.328 4.320 -0.000 0.000 0.285 18 K C -0.258 176.342 176.600 -0.001 0.000 1.086 18 K CA 0.730 57.016 56.287 -0.001 0.000 1.125 18 K CB -0.204 32.296 32.500 -0.001 0.000 1.292 18 K HN 0.501 nan 8.250 nan 0.000 0.312 19 Q N 1.800 121.600 119.800 -0.001 0.000 3.115 19 Q HA 0.123 4.463 4.340 -0.000 0.000 0.195 19 Q C -1.280 174.719 176.000 -0.001 0.000 0.832 19 Q CA -0.392 55.410 55.803 -0.001 0.000 1.287 19 Q CB 0.266 29.003 28.738 -0.001 0.000 1.605 19 Q HN 0.277 nan 8.270 nan 0.000 0.620 20 L N 0.708 121.930 121.223 -0.001 0.000 0.664 20 L HA -0.243 4.096 4.340 -0.000 0.000 0.356 20 L C 0.052 176.921 176.870 -0.001 0.000 1.055 20 L CA 2.168 57.007 54.840 -0.001 0.000 1.223 20 L CB -1.279 40.780 42.059 -0.001 0.000 0.112 20 L HN 1.212 nan 8.230 nan 0.000 0.104 21 A N -0.830 121.989 122.820 -0.001 0.000 2.433 21 A HA 0.303 4.623 4.320 -0.000 0.000 0.685 21 A C 0.340 177.924 177.584 -0.001 0.000 0.139 21 A CA 0.899 52.935 52.037 -0.001 0.000 0.035 21 A CB -1.340 17.660 19.000 -0.001 0.000 3.969 21 A HN 2.296 nan 8.150 nan 0.000 0.547 22 T N 0.341 114.894 114.554 -0.001 0.000 3.686 22 T HA 0.543 4.892 4.350 -0.000 0.000 0.248 22 T C -0.249 174.451 174.700 -0.001 0.000 1.090 22 T CA -0.118 61.981 62.100 -0.001 0.000 1.659 22 T CB 0.046 68.914 68.868 -0.001 0.000 0.780 22 T HN 0.904 nan 8.240 nan 0.000 0.632 23 K N 0.757 121.156 120.400 -0.001 0.000 2.179 23 K HA 0.750 5.070 4.320 -0.000 0.000 0.238 23 K C 0.904 177.504 176.600 -0.001 0.000 1.033 23 K CA -0.694 55.593 56.287 -0.001 0.000 0.926 23 K CB 0.680 33.179 32.500 -0.001 0.000 1.151 23 K HN 0.361 nan 8.250 nan 0.000 0.492 24 A N 0.745 123.564 122.820 -0.001 0.000 2.579 24 A HA 0.300 4.620 4.320 -0.000 0.000 0.273 24 A C 0.218 177.801 177.584 -0.001 0.000 1.363 24 A CA -0.221 51.815 52.037 -0.001 0.000 0.953 24 A CB -0.681 18.318 19.000 -0.001 0.000 1.034 24 A HN 0.585 nan 8.150 nan 0.000 0.536 25 A N 0.390 123.209 122.820 -0.001 0.000 2.322 25 A HA 0.664 4.984 4.320 -0.000 0.000 0.269 25 A C 1.088 178.671 177.584 -0.002 0.000 1.094 25 A CA 0.065 52.101 52.037 -0.002 0.000 0.807 25 A CB 0.390 19.389 19.000 -0.002 0.000 1.047 25 A HN 0.795 nan 8.150 nan 0.000 0.487 26 R N -0.562 119.937 120.500 -0.002 0.000 4.109 26 R HA 0.375 4.715 4.340 -0.000 0.000 0.101 26 R C -0.200 176.098 176.300 -0.003 0.000 0.690 26 R CA -0.174 55.924 56.100 -0.003 0.000 1.473 26 R CB 0.493 30.791 30.300 -0.004 0.000 1.608 26 R HN 0.381 nan 8.270 nan 0.000 0.431 27 K N 1.083 121.481 120.400 -0.004 0.000 3.476 27 K HA 0.176 4.496 4.320 -0.000 0.000 0.165 27 K C -1.107 175.491 176.600 -0.004 0.000 1.182 27 K CA 0.747 57.032 56.287 -0.004 0.000 0.723 27 K CB 0.659 33.156 32.500 -0.005 0.000 0.944 27 K HN 0.497 nan 8.250 nan 0.000 0.478 28 S N -1.156 114.543 115.700 -0.003 0.000 4.167 28 S HA 0.667 5.137 4.470 -0.000 0.000 0.168 28 S C -0.266 174.333 174.600 -0.002 0.000 1.032 28 S CA 0.278 58.476 58.200 -0.002 0.000 1.146 28 S CB 0.913 64.112 63.200 -0.002 0.000 1.888 28 S HN 0.342 nan 8.310 nan 0.000 0.844 29 A N 2.349 125.168 122.820 -0.001 0.000 3.007 29 A HA 0.651 4.971 4.320 -0.000 0.000 0.314 29 A C -2.063 175.520 177.584 -0.001 0.000 1.153 29 A CA -1.024 51.013 52.037 -0.001 0.000 0.780 29 A CB 0.618 19.617 19.000 -0.001 0.000 1.258 29 A HN 0.481 nan 8.150 nan 0.000 0.460 30 P HA 0.013 nan 4.420 nan 0.000 0.230 30 P C 0.904 178.204 177.300 -0.001 0.000 1.158 30 P CA 1.350 64.450 63.100 -0.001 0.000 0.769 30 P CB 0.316 32.015 31.700 -0.001 0.000 0.807 31 A N 0.831 123.650 122.820 -0.001 0.000 3.054 31 A HA 0.535 4.855 4.320 -0.000 0.000 0.207 31 A C 0.286 177.870 177.584 -0.000 0.000 1.942 31 A CA 0.568 52.605 52.037 -0.001 0.000 0.878 31 A CB -0.457 18.543 19.000 -0.001 0.000 1.860 31 A HN 0.210 nan 8.150 nan 0.000 0.706 32 T N -4.176 110.378 114.554 -0.000 0.000 3.262 32 T HA 0.606 4.956 4.350 -0.000 0.000 0.336 32 T C -0.032 174.668 174.700 -0.000 0.000 0.911 32 T CA 0.420 62.520 62.100 -0.000 0.000 1.154 32 T CB 0.537 69.405 68.868 0.000 0.000 1.007 32 T HN 1.981 nan 8.240 nan 0.000 0.488 33 G N 1.975 110.775 108.800 -0.000 0.000 4.328 33 G HA2 0.519 4.478 3.960 -0.000 0.000 0.133 33 G HA3 0.519 4.478 3.960 -0.000 0.000 0.133 33 G C 0.384 175.283 174.900 -0.001 0.000 1.397 33 G CA 0.392 45.491 45.100 -0.001 0.000 1.001 33 G HN 0.991 nan 8.290 nan 0.000 0.325 34 G N -1.004 107.795 108.800 -0.002 0.000 2.945 34 G HA2 0.594 4.554 3.960 -0.000 0.000 0.156 34 G HA3 0.594 4.554 3.960 -0.000 0.000 0.156 34 G C 0.461 175.359 174.900 -0.002 0.000 1.375 34 G CA 1.077 46.175 45.100 -0.002 0.000 1.039 34 G HN 1.468 nan 8.290 nan 0.000 0.586 35 V N -2.583 117.329 119.914 -0.003 0.000 3.112 35 V HA 0.315 4.435 4.120 -0.000 0.000 0.233 35 V C -0.291 175.801 176.094 -0.003 0.000 1.716 35 V CA 1.665 63.963 62.300 -0.003 0.000 1.002 35 V CB -0.214 31.607 31.823 -0.002 0.000 0.998 35 V HN 1.127 nan 8.190 nan 0.000 0.423 36 K N 2.232 122.629 120.400 -0.005 0.000 3.196 36 K HA -0.092 4.228 4.320 -0.000 0.000 0.259 36 K C -0.239 176.356 176.600 -0.008 0.000 1.221 36 K CA 1.071 57.355 56.287 -0.006 0.000 0.785 36 K CB -1.985 30.512 32.500 -0.005 0.000 1.411 36 K HN 0.664 nan 8.250 nan 0.000 0.513 37 K N -1.468 118.924 120.400 -0.012 0.000 4.823 37 K HA -0.135 4.185 4.320 -0.000 0.000 0.357 37 K C -2.067 174.522 176.600 -0.017 0.000 1.055 37 K CA 0.872 57.147 56.287 -0.020 0.000 1.110 37 K CB -1.198 31.289 32.500 -0.022 0.000 1.617 37 K HN 0.438 nan 8.250 nan 0.000 0.424 38 P HA 0.072 nan 4.420 nan 0.000 0.274 38 P C 0.110 177.406 177.300 -0.007 0.000 1.260 38 P CA -0.349 62.752 63.100 0.001 0.000 0.793 38 P CB 0.421 32.121 31.700 0.001 0.000 1.048 39 H N 1.865 120.883 119.070 -0.087 0.000 2.610 39 H HA 0.319 4.875 4.556 -0.000 0.000 0.336 39 H C -0.355 174.873 175.328 -0.167 0.000 1.087 39 H CA 0.113 56.074 56.048 -0.146 0.000 1.405 39 H CB 0.516 30.168 29.762 -0.184 0.000 1.460 39 H HN 0.264 nan 8.280 nan 0.000 0.538 40 R N 4.605 124.648 120.500 -0.762 0.000 2.533 40 R HA 0.165 4.505 4.340 -0.000 0.000 0.288 40 R C -1.152 174.794 176.300 -0.590 0.000 1.039 40 R CA -0.733 55.083 56.100 -0.474 0.000 0.909 40 R CB 1.741 31.913 30.300 -0.213 0.000 1.195 40 R HN 0.535 nan 8.270 nan 0.000 0.438 41 Y N 1.674 121.864 120.300 -0.183 0.000 2.301 41 Y HA 0.223 4.773 4.550 -0.000 0.000 0.328 41 Y C 1.176 177.034 175.900 -0.070 0.000 1.242 41 Y CA -0.369 57.679 58.100 -0.087 0.000 1.323 41 Y CB 0.743 39.217 38.460 0.022 0.000 1.266 41 Y HN 0.154 nan 8.280 nan 0.000 0.527 42 R N 2.335 122.908 120.500 0.122 0.000 2.679 42 R HA 0.172 4.512 4.340 -0.000 0.000 0.269 42 R C -2.521 173.813 176.300 0.057 0.000 1.076 42 R CA -1.757 54.376 56.100 0.054 0.000 1.160 42 R CB -0.216 30.108 30.300 0.040 0.000 1.054 42 R HN 0.378 nan 8.270 nan 0.000 0.507 43 P HA 0.049 nan 4.420 nan 0.000 0.267 43 P C 0.593 177.904 177.300 0.019 0.000 1.209 43 P CA 0.889 64.003 63.100 0.024 0.000 0.763 43 P CB 0.531 32.239 31.700 0.013 0.000 0.816 44 G N 2.395 111.203 108.800 0.014 0.000 2.339 44 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.209 44 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.209 44 G C 1.305 176.201 174.900 -0.007 0.000 1.015 44 G CA 0.394 45.496 45.100 0.003 0.000 0.635 44 G HN 0.426 nan 8.290 nan 0.000 0.499 45 T N 1.109 115.664 114.554 0.002 0.000 2.777 45 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 45 T C 2.447 177.089 174.700 -0.096 0.000 1.040 45 T CA 1.994 64.074 62.100 -0.034 0.000 1.141 45 T CB -0.155 68.716 68.868 0.005 0.000 0.868 45 T HN 0.329 nan 8.240 nan 0.000 0.444 46 V N 1.436 121.307 119.914 -0.072 0.000 2.591 46 V HA 0.002 4.122 4.120 -0.000 0.000 0.249 46 V C 2.818 178.881 176.094 -0.052 0.000 1.053 46 V CA 1.195 63.441 62.300 -0.091 0.000 1.068 46 V CB -1.100 30.703 31.823 -0.034 0.000 0.689 46 V HN 0.481 nan 8.190 nan 0.000 0.462 47 A N 0.200 123.004 122.820 -0.027 0.000 1.877 47 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 47 A C 2.110 179.680 177.584 -0.023 0.000 1.186 47 A CA 1.714 53.742 52.037 -0.016 0.000 0.620 47 A CB -0.586 18.405 19.000 -0.014 0.000 0.822 47 A HN 0.387 nan 8.150 nan 0.000 0.443 48 L N -0.481 120.721 121.223 -0.035 0.000 2.083 48 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 48 L C 2.482 179.318 176.870 -0.057 0.000 1.083 48 L CA 1.972 56.789 54.840 -0.038 0.000 0.752 48 L CB -1.080 40.956 42.059 -0.039 0.000 0.899 48 L HN 0.463 nan 8.230 nan 0.000 0.433 49 R N -0.404 120.045 120.500 -0.085 0.000 2.075 49 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 49 R C 2.159 178.391 176.300 -0.113 0.000 1.126 49 R CA 1.381 57.413 56.100 -0.114 0.000 0.963 49 R CB 0.023 30.227 30.300 -0.160 0.000 0.858 49 R HN 0.449 nan 8.270 nan 0.000 0.435 50 E N 0.101 120.255 120.200 -0.076 0.000 2.077 50 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 50 E C 2.023 178.633 176.600 0.018 0.000 0.989 50 E CA 1.439 57.809 56.400 -0.051 0.000 0.800 50 E CB -0.130 29.630 29.700 0.099 0.000 0.746 50 E HN 0.376 nan 8.360 nan 0.000 0.452 51 I N 0.963 121.554 120.570 0.035 0.000 2.151 51 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 51 I C 2.549 178.671 176.117 0.008 0.000 1.080 51 I CA 1.381 62.708 61.300 0.046 0.000 1.339 51 I CB -0.285 37.722 38.000 0.012 0.000 1.039 51 I HN 0.042 nan 8.210 nan 0.000 0.409 52 R N 0.098 120.574 120.500 -0.040 0.000 2.081 52 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 52 R C 2.475 178.716 176.300 -0.097 0.000 1.131 52 R CA 1.302 57.368 56.100 -0.056 0.000 0.960 52 R CB -0.385 29.877 30.300 -0.064 0.000 0.856 52 R HN 0.344 nan 8.270 nan 0.000 0.436 53 R N 0.214 120.601 120.500 -0.188 0.000 2.073 53 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 53 R C 1.665 177.781 176.300 -0.307 0.000 1.134 53 R CA 1.725 57.637 56.100 -0.313 0.000 0.952 53 R CB -0.291 29.685 30.300 -0.541 0.000 0.850 53 R HN 0.305 nan 8.270 nan 0.000 0.433 54 Y N 0.436 120.717 120.300 -0.031 0.000 2.373 54 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 54 Y C 2.341 178.228 175.900 -0.022 0.000 1.129 54 Y CA 0.765 58.849 58.100 -0.027 0.000 1.226 54 Y CB 0.183 38.623 38.460 -0.033 0.000 1.000 54 Y HN 0.207 nan 8.280 nan 0.000 0.549 55 Q N -0.077 119.777 119.800 0.091 0.000 2.435 55 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 55 Q C 1.703 177.719 176.000 0.027 0.000 0.956 55 Q CA 0.748 56.584 55.803 0.054 0.000 0.917 55 Q CB 0.093 28.850 28.738 0.032 0.000 0.997 55 Q HN 0.392 nan 8.270 nan 0.000 0.497 56 K N 0.377 120.780 120.400 0.005 0.000 2.323 56 K HA 0.014 4.333 4.320 -0.000 0.000 0.197 56 K C 0.701 177.303 176.600 0.002 0.000 1.043 56 K CA 0.247 56.529 56.287 -0.008 0.000 0.997 56 K CB 0.581 33.060 32.500 -0.034 0.000 0.807 56 K HN 0.087 nan 8.250 nan 0.000 0.497 57 S N -1.157 114.555 115.700 0.020 0.000 2.722 57 S HA 0.199 4.669 4.470 -0.000 0.000 0.292 57 S C 0.724 175.354 174.600 0.050 0.000 1.135 57 S CA -0.317 57.903 58.200 0.033 0.000 1.003 57 S CB 1.617 64.844 63.200 0.045 0.000 1.067 57 S HN 0.170 nan 8.310 nan 0.000 0.546 58 T N -2.956 111.622 114.554 0.039 0.000 3.043 58 T HA 0.186 4.536 4.350 -0.000 0.000 0.272 58 T C 0.373 175.087 174.700 0.024 0.000 0.990 58 T CA -0.288 61.829 62.100 0.030 0.000 0.897 58 T CB -0.314 68.564 68.868 0.017 0.000 1.111 58 T HN 0.803 nan 8.240 nan 0.000 0.529 59 E N 2.562 122.783 120.200 0.035 0.000 2.415 59 E HA 0.120 4.470 4.350 -0.000 0.000 0.262 59 E C -0.291 176.311 176.600 0.003 0.000 1.038 59 E CA -0.357 56.055 56.400 0.021 0.000 0.921 59 E CB 0.754 30.475 29.700 0.036 0.000 0.950 59 E HN 0.474 nan 8.360 nan 0.000 0.438 60 L N 2.954 124.161 121.223 -0.027 0.000 2.485 60 L HA -0.049 4.291 4.340 -0.000 0.000 0.275 60 L C 1.394 178.228 176.870 -0.060 0.000 1.207 60 L CA -0.077 54.724 54.840 -0.065 0.000 0.855 60 L CB 0.186 42.182 42.059 -0.105 0.000 1.114 60 L HN 0.581 nan 8.230 nan 0.000 0.485 61 L N 3.613 124.784 121.223 -0.086 0.000 2.590 61 L HA 0.267 4.607 4.340 -0.000 0.000 0.227 61 L C 0.483 177.302 176.870 -0.084 0.000 1.099 61 L CA 0.083 54.859 54.840 -0.107 0.000 0.872 61 L CB 0.200 42.150 42.059 -0.181 0.000 1.088 61 L HN 0.483 nan 8.230 nan 0.000 0.479 62 I N 0.208 120.734 120.570 -0.074 0.000 2.428 62 I HA 0.196 4.366 4.170 -0.000 0.000 0.296 62 I C 0.283 176.391 176.117 -0.015 0.000 0.985 62 I CA -0.684 60.601 61.300 -0.024 0.000 1.260 62 I CB 1.305 39.308 38.000 0.004 0.000 1.389 62 I HN 0.012 nan 8.210 nan 0.000 0.484 63 R N 3.964 124.479 120.500 0.026 0.000 2.537 63 R HA 0.057 4.397 4.340 -0.000 0.000 0.280 63 R C 1.129 177.465 176.300 0.061 0.000 1.058 63 R CA -0.264 55.854 56.100 0.031 0.000 1.057 63 R CB 0.507 30.828 30.300 0.035 0.000 0.973 63 R HN 0.514 nan 8.270 nan 0.000 0.438 64 K N 2.043 122.468 120.400 0.041 0.000 1.991 64 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 64 K C 1.704 178.364 176.600 0.099 0.000 1.049 64 K CA 1.595 57.919 56.287 0.061 0.000 0.932 64 K CB -0.091 32.426 32.500 0.029 0.000 0.717 64 K HN 0.441 nan 8.250 nan 0.000 0.441 65 L N 1.218 122.478 121.223 0.060 0.000 2.017 65 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 65 L C -1.260 175.634 176.870 0.041 0.000 1.073 65 L CA 1.676 56.542 54.840 0.042 0.000 0.745 65 L CB -1.002 41.071 42.059 0.023 0.000 0.894 65 L HN 0.140 nan 8.230 nan 0.000 0.432 66 P HA -0.177 nan 4.420 nan 0.000 0.218 66 P C 1.540 178.864 177.300 0.040 0.000 1.149 66 P CA 1.326 64.448 63.100 0.037 0.000 0.817 66 P CB -0.165 31.564 31.700 0.048 0.000 0.785 67 F N 0.355 120.282 119.950 -0.037 0.000 2.128 67 F HA -0.134 4.393 4.527 -0.000 0.000 0.295 67 F C 2.458 178.211 175.800 -0.079 0.000 1.100 67 F CA 1.444 59.416 58.000 -0.046 0.000 1.260 67 F CB -0.622 38.356 39.000 -0.035 0.000 1.009 67 F HN -0.168 nan 8.300 nan 0.000 0.476 68 Q N 0.209 120.041 119.800 0.055 0.000 2.096 68 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 68 Q C 2.399 178.274 176.000 -0.208 0.000 0.982 68 Q CA 1.832 57.582 55.803 -0.089 0.000 0.850 68 Q CB -0.134 28.590 28.738 -0.023 0.000 0.901 68 Q HN 0.382 nan 8.270 nan 0.000 0.422 69 R N -0.149 120.266 120.500 -0.142 0.000 2.081 69 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 69 R C 2.411 178.592 176.300 -0.197 0.000 1.131 69 R CA 1.283 57.298 56.100 -0.141 0.000 0.960 69 R CB -0.467 29.782 30.300 -0.085 0.000 0.856 69 R HN 0.281 nan 8.270 nan 0.000 0.436 70 L N 0.862 121.933 121.223 -0.253 0.000 2.012 70 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 70 L C 2.154 178.819 176.870 -0.341 0.000 1.073 70 L CA 1.602 56.269 54.840 -0.288 0.000 0.748 70 L CB -0.504 41.343 42.059 -0.352 0.000 0.891 70 L HN -0.101 nan 8.230 nan 0.000 0.431 71 V N 0.114 119.732 119.914 -0.494 0.000 2.255 71 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 71 V C 2.759 178.642 176.094 -0.351 0.000 1.051 71 V CA 2.359 64.383 62.300 -0.459 0.000 1.018 71 V CB -0.659 30.811 31.823 -0.590 0.000 0.641 71 V HN 0.483 nan 8.190 nan 0.000 0.445 72 R N -0.368 119.908 120.500 -0.373 0.000 2.081 72 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 72 R C 2.411 178.651 176.300 -0.100 0.000 1.131 72 R CA 1.758 57.732 56.100 -0.210 0.000 0.960 72 R CB -0.380 29.822 30.300 -0.164 0.000 0.856 72 R HN 0.673 nan 8.270 nan 0.000 0.436 73 E N 1.169 121.287 120.200 -0.136 0.000 2.051 73 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 73 E C 1.969 178.479 176.600 -0.150 0.000 0.991 73 E CA 1.201 57.528 56.400 -0.121 0.000 0.799 73 E CB -0.029 29.596 29.700 -0.124 0.000 0.748 73 E HN 0.302 nan 8.360 nan 0.000 0.449 74 I N 1.057 121.529 120.570 -0.163 0.000 2.179 74 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 74 I C 2.645 178.597 176.117 -0.275 0.000 1.088 74 I CA 1.095 62.272 61.300 -0.206 0.000 1.357 74 I CB -0.354 37.581 38.000 -0.108 0.000 1.051 74 I HN 0.190 nan 8.210 nan 0.000 0.409 75 A N 0.067 122.865 122.820 -0.037 0.000 1.933 75 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 75 A C 2.214 179.798 177.584 0.001 0.000 1.175 75 A CA 1.872 53.991 52.037 0.137 0.000 0.628 75 A CB -0.635 18.611 19.000 0.410 0.000 0.814 75 A HN 0.454 nan 8.150 nan 0.000 0.444 76 Q N 0.162 119.933 119.800 -0.049 0.000 2.291 76 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 76 Q C 0.926 176.844 176.000 -0.137 0.000 0.976 76 Q CA 1.817 57.588 55.803 -0.054 0.000 0.875 76 Q CB -0.273 28.436 28.738 -0.048 0.000 0.927 76 Q HN 0.598 nan 8.270 nan 0.000 0.450 77 D N -1.124 119.081 120.400 -0.325 0.000 2.269 77 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 77 D C 0.857 176.942 176.300 -0.358 0.000 0.963 77 D CA 0.852 54.601 54.000 -0.418 0.000 0.864 77 D CB 0.017 40.426 40.800 -0.651 0.000 0.936 77 D HN 0.412 nan 8.370 nan 0.000 0.505 78 F N -0.080 119.876 119.950 0.009 0.000 2.505 78 F HA 0.233 4.760 4.527 -0.000 0.000 0.289 78 F C 1.141 176.942 175.800 0.001 0.000 1.101 78 F CA -0.147 57.855 58.000 0.004 0.000 1.446 78 F CB 0.722 39.726 39.000 0.006 0.000 1.123 78 F HN -0.319 nan 8.300 nan 0.000 0.564 79 K N 0.928 121.418 120.400 0.149 0.000 2.589 79 K HA 0.206 4.526 4.320 -0.000 0.000 0.253 79 K C -0.649 175.980 176.600 0.048 0.000 0.974 79 K CA -0.452 55.885 56.287 0.084 0.000 0.835 79 K CB 1.438 33.984 32.500 0.078 0.000 1.272 79 K HN 0.039 nan 8.250 nan 0.000 0.444 80 T N 0.403 114.973 114.554 0.026 0.000 2.828 80 T HA 0.197 4.547 4.350 -0.000 0.000 0.290 80 T C 0.431 175.143 174.700 0.020 0.000 1.019 80 T CA 0.359 62.469 62.100 0.018 0.000 1.031 80 T CB 0.864 69.736 68.868 0.007 0.000 1.001 80 T HN 0.803 nan 8.240 nan 0.000 0.531 81 D N -0.801 119.612 120.400 0.023 0.000 2.945 81 D HA -0.144 4.496 4.640 -0.000 0.000 0.225 81 D C -0.467 175.846 176.300 0.023 0.000 1.158 81 D CA 0.521 54.535 54.000 0.023 0.000 0.805 81 D CB -1.608 39.199 40.800 0.012 0.000 1.098 81 D HN 0.649 nan 8.370 nan 0.000 0.426 82 L N -0.088 121.157 121.223 0.036 0.000 2.439 82 L HA 0.455 4.795 4.340 -0.000 0.000 0.261 82 L C 1.433 178.330 176.870 0.044 0.000 1.153 82 L CA -0.221 54.616 54.840 -0.004 0.000 0.808 82 L CB 0.881 42.906 42.059 -0.057 0.000 1.126 82 L HN -0.033 nan 8.230 nan 0.000 0.460 83 R N 0.851 121.335 120.500 -0.027 0.000 2.828 83 R HA 0.633 4.973 4.340 -0.000 0.000 0.264 83 R C -1.531 174.735 176.300 -0.057 0.000 1.022 83 R CA -0.775 55.357 56.100 0.054 0.000 1.021 83 R CB 1.752 32.065 30.300 0.022 0.000 1.163 83 R HN 0.254 nan 8.270 nan 0.000 0.494 84 F N 0.433 120.394 119.950 0.019 0.000 2.556 84 F HA 0.275 4.802 4.527 -0.000 0.000 0.314 84 F C 0.237 176.052 175.800 0.025 0.000 1.106 84 F CA -0.719 57.296 58.000 0.025 0.000 0.911 84 F CB 2.064 41.083 39.000 0.031 0.000 1.190 84 F HN 0.207 nan 8.300 nan 0.000 0.448 85 Q N 1.046 120.940 119.800 0.157 0.000 2.373 85 Q HA 0.138 4.478 4.340 -0.000 0.000 0.255 85 Q C 1.213 177.308 176.000 0.158 0.000 0.980 85 Q CA 0.329 56.202 55.803 0.117 0.000 0.882 85 Q CB 1.216 29.997 28.738 0.071 0.000 1.249 85 Q HN 0.889 nan 8.270 nan 0.000 0.438 86 S N 0.452 116.219 115.700 0.111 0.000 2.383 86 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 86 S C 1.844 176.501 174.600 0.095 0.000 1.030 86 S CA 1.640 59.898 58.200 0.097 0.000 1.002 86 S CB -0.390 62.849 63.200 0.065 0.000 0.829 86 S HN 0.710 nan 8.310 nan 0.000 0.467 87 S N 2.031 117.781 115.700 0.083 0.000 2.474 87 S HA 0.270 4.740 4.470 -0.000 0.000 0.235 87 S C 1.917 176.576 174.600 0.098 0.000 0.997 87 S CA 0.539 58.782 58.200 0.073 0.000 0.949 87 S CB -0.658 62.574 63.200 0.053 0.000 0.766 87 S HN 0.787 nan 8.310 nan 0.000 0.517 88 A N 1.693 124.600 122.820 0.145 0.000 1.872 88 A HA 0.141 4.461 4.320 -0.000 0.000 0.214 88 A C 2.348 180.070 177.584 0.230 0.000 1.187 88 A CA 1.401 53.558 52.037 0.201 0.000 0.614 88 A CB -0.994 18.179 19.000 0.289 0.000 0.826 88 A HN 0.430 nan 8.150 nan 0.000 0.442 89 V N 0.054 120.097 119.914 0.216 0.000 2.427 89 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 89 V C 2.641 178.829 176.094 0.157 0.000 1.051 89 V CA 1.872 64.269 62.300 0.161 0.000 1.048 89 V CB -0.692 31.179 31.823 0.080 0.000 0.666 89 V HN 0.470 nan 8.190 nan 0.000 0.456 90 M N -0.012 119.644 119.600 0.094 0.000 2.175 90 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 90 M C 2.403 178.717 176.300 0.022 0.000 1.063 90 M CA 2.003 57.321 55.300 0.030 0.000 1.119 90 M CB -1.542 31.072 32.600 0.023 0.000 1.377 90 M HN 0.396 nan 8.290 nan 0.000 0.415 91 A N 0.285 123.143 122.820 0.062 0.000 1.902 91 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 91 A C 2.328 179.956 177.584 0.072 0.000 1.181 91 A CA 1.284 53.355 52.037 0.058 0.000 0.623 91 A CB -0.905 18.137 19.000 0.070 0.000 0.818 91 A HN 0.460 nan 8.150 nan 0.000 0.443 92 L N -1.108 120.196 121.223 0.135 0.000 2.083 92 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 92 L C 2.877 179.849 176.870 0.171 0.000 1.083 92 L CA 1.726 56.688 54.840 0.204 0.000 0.752 92 L CB -0.395 41.849 42.059 0.309 0.000 0.899 92 L HN 0.551 nan 8.230 nan 0.000 0.433 93 Q N -0.373 119.396 119.800 -0.051 0.000 2.123 93 Q HA -0.181 4.159 4.340 -0.000 0.000 0.199 93 Q C 2.128 177.956 176.000 -0.287 0.000 0.966 93 Q CA 1.014 56.442 55.803 -0.625 0.000 0.845 93 Q CB 0.234 28.404 28.738 -0.948 0.000 0.907 93 Q HN 0.389 nan 8.270 nan 0.000 0.439 94 E N 0.183 120.304 120.200 -0.133 0.000 2.051 94 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 94 E C 1.838 178.428 176.600 -0.017 0.000 0.991 94 E CA 1.184 57.544 56.400 -0.067 0.000 0.799 94 E CB -0.189 29.494 29.700 -0.029 0.000 0.748 94 E HN 0.432 nan 8.360 nan 0.000 0.449 95 A N 0.941 123.770 122.820 0.015 0.000 1.930 95 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 95 A C 2.491 180.130 177.584 0.092 0.000 1.175 95 A CA 1.689 53.757 52.037 0.053 0.000 0.627 95 A CB -0.378 18.654 19.000 0.054 0.000 0.815 95 A HN 0.160 nan 8.150 nan 0.000 0.443 96 S N -0.268 115.488 115.700 0.094 0.000 2.368 96 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 96 S C 1.850 176.543 174.600 0.155 0.000 1.029 96 S CA 1.368 59.667 58.200 0.164 0.000 0.988 96 S CB -0.270 63.087 63.200 0.261 0.000 0.838 96 S HN 0.685 nan 8.310 nan 0.000 0.462 97 E N 1.261 121.484 120.200 0.038 0.000 2.072 97 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 97 E C 2.379 179.011 176.600 0.054 0.000 0.985 97 E CA 0.895 57.311 56.400 0.027 0.000 0.801 97 E CB -0.235 29.435 29.700 -0.051 0.000 0.750 97 E HN 0.491 nan 8.360 nan 0.000 0.452 98 A N 0.985 123.839 122.820 0.057 0.000 1.902 98 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 98 A C 2.044 179.674 177.584 0.076 0.000 1.181 98 A CA 1.430 53.502 52.037 0.057 0.000 0.623 98 A CB -0.773 18.260 19.000 0.055 0.000 0.818 98 A HN 0.420 nan 8.150 nan 0.000 0.443 99 Y N 0.500 120.800 120.300 -0.000 0.000 2.145 99 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 99 Y C 1.896 177.774 175.900 -0.037 0.000 1.145 99 Y CA 1.904 59.996 58.100 -0.013 0.000 1.148 99 Y CB -0.317 38.139 38.460 -0.007 0.000 0.981 99 Y HN 0.204 nan 8.280 nan 0.000 0.507 100 L N -1.197 119.966 121.223 -0.100 0.000 2.093 100 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 100 L C 2.384 179.161 176.870 -0.155 0.000 1.085 100 L CA 0.897 55.581 54.840 -0.259 0.000 0.755 100 L CB -0.679 41.372 42.059 -0.012 0.000 0.904 100 L HN 0.123 nan 8.230 nan 0.000 0.435 101 V N 0.191 120.116 119.914 0.020 0.000 2.295 101 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 101 V C 2.744 178.855 176.094 0.028 0.000 1.049 101 V CA 1.894 64.259 62.300 0.108 0.000 1.024 101 V CB -0.762 31.101 31.823 0.066 0.000 0.648 101 V HN 0.479 nan 8.190 nan 0.000 0.447 102 A N -0.388 122.394 122.820 -0.064 0.000 1.930 102 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 102 A C 2.134 179.626 177.584 -0.152 0.000 1.175 102 A CA 1.925 53.914 52.037 -0.081 0.000 0.627 102 A CB -0.525 18.430 19.000 -0.074 0.000 0.815 102 A HN 0.459 nan 8.150 nan 0.000 0.443 103 L N -1.315 119.707 121.223 -0.336 0.000 2.056 103 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 103 L C 2.133 178.846 176.870 -0.263 0.000 1.078 103 L CA 1.773 56.368 54.840 -0.408 0.000 0.749 103 L CB -0.737 40.890 42.059 -0.719 0.000 0.901 103 L HN 0.404 nan 8.230 nan 0.000 0.433 104 F N 0.031 119.900 119.950 -0.135 0.000 2.216 104 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 104 F C 2.351 178.116 175.800 -0.059 0.000 1.085 104 F CA 1.183 59.134 58.000 -0.081 0.000 1.326 104 F CB -0.129 38.831 39.000 -0.067 0.000 1.027 104 F HN 0.206 nan 8.300 nan 0.000 0.497 105 E N 0.194 120.460 120.200 0.109 0.000 2.051 105 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 105 E C 1.675 178.293 176.600 0.030 0.000 0.991 105 E CA 1.440 57.875 56.400 0.058 0.000 0.799 105 E CB -0.151 29.565 29.700 0.027 0.000 0.748 105 E HN 0.329 nan 8.360 nan 0.000 0.449 106 D N 0.040 120.437 120.400 -0.006 0.000 2.097 106 D HA -0.111 4.528 4.640 -0.000 0.000 0.195 106 D C 1.998 178.295 176.300 -0.005 0.000 0.989 106 D CA 1.318 55.305 54.000 -0.022 0.000 0.827 106 D CB -0.571 40.195 40.800 -0.057 0.000 0.966 106 D HN 0.066 nan 8.370 nan 0.000 0.456 107 T N 0.727 115.283 114.554 0.003 0.000 2.720 107 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 107 T C 1.724 176.462 174.700 0.063 0.000 1.037 107 T CA 1.390 63.511 62.100 0.034 0.000 1.144 107 T CB -0.308 68.603 68.868 0.072 0.000 0.864 107 T HN 0.067 nan 8.240 nan 0.000 0.444 108 N N 0.863 119.609 118.700 0.078 0.000 2.120 108 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 108 N C 1.730 177.270 175.510 0.050 0.000 1.024 108 N CA 0.941 54.029 53.050 0.064 0.000 0.852 108 N CB -0.461 38.061 38.487 0.059 0.000 1.003 108 N HN 0.344 nan 8.380 nan 0.000 0.424 109 L N -0.493 120.754 121.223 0.039 0.000 2.083 109 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 109 L C 2.324 179.227 176.870 0.056 0.000 1.083 109 L CA 0.830 55.693 54.840 0.038 0.000 0.752 109 L CB -0.509 41.559 42.059 0.014 0.000 0.899 109 L HN 0.312 nan 8.230 nan 0.000 0.433 110 C N -0.395 118.928 119.300 0.040 0.000 2.440 110 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 110 C C 3.142 178.190 174.990 0.096 0.000 1.295 110 C CA 0.605 59.655 59.018 0.054 0.000 1.738 110 C CB -0.975 26.778 27.740 0.022 0.000 1.987 110 C HN 0.611 nan 8.230 nan 0.000 0.492 111 A N 0.615 123.479 122.820 0.072 0.000 1.877 111 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 111 A C 1.990 179.612 177.584 0.064 0.000 1.186 111 A CA 1.552 53.627 52.037 0.063 0.000 0.620 111 A CB -0.598 18.432 19.000 0.051 0.000 0.822 111 A HN 0.583 nan 8.150 nan 0.000 0.443 112 I N -1.275 119.335 120.570 0.067 0.000 2.361 112 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 112 I C 2.426 178.587 176.117 0.074 0.000 1.133 112 I CA 1.669 63.004 61.300 0.057 0.000 1.413 112 I CB -0.404 37.627 38.000 0.052 0.000 1.073 112 I HN 0.542 nan 8.210 nan 0.000 0.424 113 H N 1.220 120.295 119.070 0.008 0.000 2.421 113 H HA -0.040 4.515 4.556 -0.000 0.000 0.298 113 H C 1.913 177.245 175.328 0.007 0.000 1.087 113 H CA 1.482 57.534 56.048 0.007 0.000 1.330 113 H CB 0.134 29.900 29.762 0.007 0.000 1.388 113 H HN 0.291 nan 8.280 nan 0.000 0.526 114 A N 0.071 122.913 122.820 0.036 0.000 2.327 114 A HA 0.167 4.487 4.320 -0.000 0.000 0.228 114 A C 0.569 178.136 177.584 -0.027 0.000 1.275 114 A CA 0.273 52.300 52.037 -0.016 0.000 0.875 114 A CB -0.386 18.637 19.000 0.038 0.000 0.925 114 A HN 0.549 nan 8.150 nan 0.000 0.493 115 K N -1.095 119.285 120.400 -0.033 0.000 3.160 115 K HA -0.183 4.136 4.320 -0.000 0.000 0.280 115 K C -0.088 176.509 176.600 -0.005 0.000 1.154 115 K CA 1.034 57.307 56.287 -0.024 0.000 0.822 115 K CB -1.255 31.224 32.500 -0.036 0.000 1.239 115 K HN 0.670 nan 8.250 nan 0.000 0.489 116 R N -0.365 120.140 120.500 0.008 0.000 2.902 116 R HA 0.452 4.792 4.340 -0.000 0.000 0.258 116 R C 1.125 177.434 176.300 0.015 0.000 1.071 116 R CA -0.206 55.901 56.100 0.012 0.000 1.024 116 R CB 1.428 31.738 30.300 0.017 0.000 1.184 116 R HN 0.048 nan 8.270 nan 0.000 0.492 117 V N -3.264 116.657 119.914 0.012 0.000 3.432 117 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 117 V C 0.103 176.204 176.094 0.011 0.000 1.464 117 V CA -0.054 62.253 62.300 0.012 0.000 1.046 117 V CB 1.068 32.895 31.823 0.006 0.000 0.887 117 V HN 0.547 nan 8.190 nan 0.000 0.441 118 T N 4.672 119.234 114.554 0.014 0.000 2.749 118 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 118 T C 0.014 174.730 174.700 0.026 0.000 0.970 118 T CA -0.125 61.984 62.100 0.014 0.000 0.980 118 T CB 1.502 70.378 68.868 0.012 0.000 0.924 118 T HN 0.529 nan 8.240 nan 0.000 0.456 119 I N 1.404 121.993 120.570 0.032 0.000 2.519 119 I HA 0.602 4.772 4.170 -0.000 0.000 0.287 119 I C -0.231 175.921 176.117 0.058 0.000 1.047 119 I CA -0.504 60.831 61.300 0.057 0.000 1.381 119 I CB 0.513 38.570 38.000 0.096 0.000 1.417 119 I HN 0.464 nan 8.210 nan 0.000 0.540 120 M N 5.089 124.723 119.600 0.058 0.000 2.690 120 M HA 0.417 4.897 4.480 -0.000 0.000 0.302 120 M C -1.978 174.353 176.300 0.051 0.000 1.234 120 M CA -1.508 53.822 55.300 0.049 0.000 0.853 120 M CB 2.125 34.747 32.600 0.037 0.000 1.748 120 M HN 0.257 nan 8.290 nan 0.000 0.469 121 P HA -0.205 nan 4.420 nan 0.000 0.216 121 P C 0.651 177.966 177.300 0.025 0.000 1.150 121 P CA 1.549 64.670 63.100 0.035 0.000 0.843 121 P CB -0.085 31.633 31.700 0.030 0.000 0.787 122 K N -1.025 119.390 120.400 0.026 0.000 2.280 122 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 122 K C 1.175 177.789 176.600 0.022 0.000 1.047 122 K CA 1.499 57.800 56.287 0.022 0.000 0.942 122 K CB -0.654 31.861 32.500 0.024 0.000 0.739 122 K HN 0.109 nan 8.250 nan 0.000 0.457 123 D N 1.505 121.922 120.400 0.029 0.000 2.162 123 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 123 D C 2.080 178.386 176.300 0.009 0.000 0.967 123 D CA 0.900 54.916 54.000 0.027 0.000 0.840 123 D CB -0.066 40.760 40.800 0.044 0.000 0.972 123 D HN 0.265 nan 8.370 nan 0.000 0.482 124 I N 0.982 121.554 120.570 0.005 0.000 2.226 124 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 124 I C 2.409 178.509 176.117 -0.028 0.000 1.100 124 I CA 1.093 62.373 61.300 -0.034 0.000 1.374 124 I CB -0.192 37.783 38.000 -0.043 0.000 1.057 124 I HN -0.049 nan 8.210 nan 0.000 0.413 125 Q N 0.195 119.990 119.800 -0.009 0.000 2.079 125 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 125 Q C 2.262 178.258 176.000 -0.006 0.000 0.974 125 Q CA 1.360 57.161 55.803 -0.004 0.000 0.840 125 Q CB -0.222 28.519 28.738 0.005 0.000 0.898 125 Q HN 0.352 nan 8.270 nan 0.000 0.430 126 L N 0.732 121.952 121.223 -0.004 0.000 2.017 126 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 126 L C 2.152 179.010 176.870 -0.021 0.000 1.073 126 L CA 2.155 56.990 54.840 -0.009 0.000 0.745 126 L CB -0.870 41.186 42.059 -0.006 0.000 0.894 126 L HN 0.148 nan 8.230 nan 0.000 0.432 127 A N -0.405 122.399 122.820 -0.027 0.000 1.902 127 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 127 A C 2.419 179.983 177.584 -0.032 0.000 1.181 127 A CA 1.898 53.911 52.037 -0.039 0.000 0.623 127 A CB -0.558 18.408 19.000 -0.057 0.000 0.818 127 A HN 0.527 nan 8.150 nan 0.000 0.443 128 R N -1.202 119.283 120.500 -0.025 0.000 2.115 128 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 128 R C 2.402 178.703 176.300 0.002 0.000 1.111 128 R CA 1.377 57.475 56.100 -0.003 0.000 0.976 128 R CB -0.245 30.061 30.300 0.009 0.000 0.870 128 R HN 0.499 nan 8.270 nan 0.000 0.445 129 R N 1.664 122.162 120.500 -0.003 0.000 2.075 129 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 129 R C 1.819 178.116 176.300 -0.005 0.000 1.126 129 R CA 1.518 57.617 56.100 -0.002 0.000 0.963 129 R CB -0.573 29.725 30.300 -0.003 0.000 0.858 129 R HN 0.195 nan 8.270 nan 0.000 0.435 130 I N 0.206 120.769 120.570 -0.013 0.000 2.315 130 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 130 I C 2.255 178.365 176.117 -0.011 0.000 1.117 130 I CA 1.258 62.548 61.300 -0.017 0.000 1.404 130 I CB -0.249 37.733 38.000 -0.030 0.000 1.071 130 I HN 0.168 nan 8.210 nan 0.000 0.419 131 R N 0.713 121.209 120.500 -0.007 0.000 2.189 131 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 131 R C 1.472 177.778 176.300 0.010 0.000 1.092 131 R CA 0.932 57.034 56.100 0.004 0.000 0.989 131 R CB -0.187 30.121 30.300 0.014 0.000 0.876 131 R HN 0.554 nan 8.270 nan 0.000 0.457 132 G N 0.269 109.074 108.800 0.008 0.000 2.141 132 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 132 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 132 G C 0.485 175.393 174.900 0.013 0.000 0.984 132 G CA 0.321 45.426 45.100 0.008 0.000 0.660 132 G HN 0.417 nan 8.290 nan 0.000 0.525 133 E N -0.539 119.675 120.200 0.022 0.000 2.122 133 E HA 0.080 4.430 4.350 -0.000 0.000 0.190 133 E C 2.697 179.309 176.600 0.019 0.000 0.977 133 E CA 0.630 57.047 56.400 0.029 0.000 0.820 133 E CB 0.068 29.805 29.700 0.061 0.000 0.770 133 E HN 0.539 nan 8.360 nan 0.000 0.462 134 R N 0.793 121.303 120.500 0.016 0.000 2.074 134 R HA 0.215 4.555 4.340 -0.000 0.000 0.218 134 R C 1.359 177.663 176.300 0.007 0.000 1.137 134 R CA 0.415 56.522 56.100 0.011 0.000 0.998 134 R CB -0.198 30.108 30.300 0.009 0.000 0.895 134 R HN -0.013 nan 8.270 nan 0.000 0.442 135 A N 0.000 122.823 122.820 0.005 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.039 52.037 0.003 0.000 0.836 135 A CB 0.000 19.001 19.000 0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486