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 3i9e_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKLSDLRPNP GANKRRKRVG RGPGSGHGKT ATRGHKGQKS RSGGLKDPRR DATA SEQUENCE FEGGRSTTLM RLPKRGMQGQ VPGEIKRPRY QGVNLKDLAR FEGEVTPELL DATA SEQUENCE VRAGLLKKGY RLKILGEGEA KPLKVVAHAF SKSALEKLKA AGGEPVLLEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 0.170 120.570 120.400 -0.000 0.000 2.610 2 K HA 0.437 4.757 4.320 0.000 0.000 0.278 2 K C 0.004 176.604 176.600 -0.000 0.000 0.964 2 K CA -0.615 55.672 56.287 -0.000 0.000 0.859 2 K CB 2.153 34.652 32.500 -0.000 0.000 1.434 2 K HN 0.565 nan 8.250 nan 0.000 0.410 3 L N 0.609 121.832 121.223 -0.000 0.000 2.079 3 L HA -0.136 4.204 4.340 0.000 0.000 0.210 3 L C 0.964 177.834 176.870 -0.001 0.000 1.081 3 L CA 1.448 56.288 54.840 -0.000 0.000 0.752 3 L CB -0.314 41.745 42.059 -0.001 0.000 0.896 3 L HN 0.589 nan 8.230 nan 0.000 0.433 4 S N -1.230 114.469 115.700 -0.001 0.000 3.919 4 S HA 0.215 4.685 4.470 0.000 0.000 0.245 4 S C -0.088 174.511 174.600 -0.001 0.000 1.344 4 S CA -0.354 57.845 58.200 -0.001 0.000 0.896 4 S CB 0.758 63.957 63.200 -0.001 0.000 1.557 4 S HN 0.329 nan 8.310 nan 0.000 0.468 5 D N -0.510 119.890 120.400 -0.001 0.000 2.284 5 D HA 0.045 4.685 4.640 0.000 0.000 0.708 5 D C 1.112 177.412 176.300 -0.000 0.000 0.639 5 D CA -0.120 53.880 54.000 -0.000 0.000 1.234 5 D CB -0.251 40.549 40.800 -0.000 0.000 1.368 5 D HN 0.321 nan 8.370 nan 0.000 0.350 6 L N 1.757 122.980 121.223 -0.000 0.000 1.909 6 L HA 0.124 4.464 4.340 0.000 0.000 0.216 6 L C 0.575 177.445 176.870 -0.000 0.000 1.097 6 L CA 1.928 56.768 54.840 -0.000 0.000 0.777 6 L CB -1.218 40.841 42.059 -0.000 0.000 0.887 6 L HN 0.431 nan 8.230 nan 0.000 0.432 7 R N 0.510 121.010 120.500 -0.000 0.000 1.138 7 R HA -0.139 4.201 4.340 0.000 0.000 0.413 7 R C -2.693 173.607 176.300 -0.000 0.000 1.362 7 R CA 0.069 56.169 56.100 -0.000 0.000 1.394 7 R CB -2.301 27.998 30.300 -0.001 0.000 3.813 7 R HN 0.309 nan 8.270 nan 0.000 0.482 8 P HA 0.108 nan 4.420 nan 0.000 0.285 8 P C -1.036 176.265 177.300 0.000 0.000 1.259 8 P CA -0.457 62.644 63.100 0.000 0.000 0.794 8 P CB 0.848 32.548 31.700 0.000 0.000 0.940 9 N N 3.300 122.000 118.700 0.001 0.000 2.497 9 N HA 0.154 4.894 4.740 0.000 0.000 0.268 9 N C -1.822 173.689 175.510 0.001 0.000 1.171 9 N CA -0.843 52.208 53.050 0.001 0.000 0.948 9 N CB -0.710 37.778 38.487 0.001 0.000 1.069 9 N HN 0.256 nan 8.380 nan 0.000 0.460 10 P HA -0.270 nan 4.420 nan 0.000 0.277 10 P C 0.197 177.498 177.300 0.001 0.000 0.822 10 P CA 2.292 65.393 63.100 0.001 0.000 1.013 10 P CB -0.887 30.814 31.700 0.001 0.000 0.901 11 G N -0.794 108.007 108.800 0.002 0.000 2.515 11 G HA2 0.272 4.232 3.960 0.000 0.000 0.290 11 G HA3 0.272 4.232 3.960 0.000 0.000 0.290 11 G C 0.555 175.456 174.900 0.002 0.000 0.795 11 G CA 0.740 45.841 45.100 0.002 0.000 1.866 11 G HN 0.719 nan 8.290 nan 0.000 0.476 12 A N 2.386 125.207 122.820 0.002 0.000 2.031 12 A HA 0.055 4.375 4.320 0.000 0.000 0.159 12 A C 1.456 179.041 177.584 0.001 0.000 2.021 12 A CA 0.482 52.520 52.037 0.002 0.000 1.557 12 A CB -0.476 18.525 19.000 0.002 0.000 1.617 12 A HN 0.550 nan 8.150 nan 0.000 0.297 13 N N 0.584 119.284 118.700 0.001 0.000 2.521 13 N HA -0.040 4.700 4.740 0.000 0.000 0.188 13 N C 1.440 176.950 175.510 -0.000 0.000 1.146 13 N CA 0.919 53.969 53.050 -0.000 0.000 0.893 13 N CB -0.077 38.409 38.487 -0.001 0.000 0.975 13 N HN 0.217 nan 8.380 nan 0.000 0.451 14 K N 1.747 122.148 120.400 0.001 0.000 2.259 14 K HA -0.279 4.041 4.320 0.000 0.000 0.206 14 K C 1.573 178.174 176.600 0.002 0.000 1.044 14 K CA 0.913 57.202 56.287 0.002 0.000 0.931 14 K CB -0.350 32.152 32.500 0.004 0.000 0.726 14 K HN 0.285 nan 8.250 nan 0.000 0.467 15 R N 1.797 122.298 120.500 0.002 0.000 2.409 15 R HA -0.264 4.076 4.340 0.000 0.000 0.215 15 R C -0.255 176.046 176.300 0.001 0.000 0.981 15 R CA 2.352 58.453 56.100 0.001 0.000 0.691 15 R CB -1.356 28.943 30.300 -0.001 0.000 0.897 15 R HN 0.314 nan 8.270 nan 0.000 0.353 16 R N 2.494 122.993 120.500 -0.002 0.000 4.642 16 R HA -0.160 4.180 4.340 0.000 0.000 0.146 16 R C -0.168 176.133 176.300 0.001 0.000 0.272 16 R CA 1.217 57.314 56.100 -0.005 0.000 0.889 16 R CB -1.066 29.229 30.300 -0.009 0.000 0.978 16 R HN 0.528 nan 8.270 nan 0.000 0.252 17 K N 2.495 122.897 120.400 0.003 0.000 2.440 17 K HA 0.320 4.640 4.320 0.000 0.000 0.252 17 K C 1.107 177.718 176.600 0.019 0.000 1.044 17 K CA -0.796 55.498 56.287 0.012 0.000 0.962 17 K CB 0.847 33.353 32.500 0.010 0.000 1.269 17 K HN 0.360 nan 8.250 nan 0.000 0.505 18 R N -0.422 120.102 120.500 0.041 0.000 2.424 18 R HA 0.577 4.917 4.340 0.000 0.000 0.166 18 R C -0.015 176.324 176.300 0.065 0.000 1.347 18 R CA -0.622 55.525 56.100 0.078 0.000 1.274 18 R CB 0.401 30.796 30.300 0.159 0.000 1.949 18 R HN 0.334 nan 8.270 nan 0.000 0.537 19 V N -3.230 116.754 119.914 0.116 0.000 3.453 19 V HA 0.354 4.474 4.120 0.000 0.000 0.307 19 V C -1.415 174.731 176.094 0.087 0.000 1.931 19 V CA 0.131 62.475 62.300 0.074 0.000 0.949 19 V CB 1.240 33.081 31.823 0.030 0.000 1.012 19 V HN 0.825 nan 8.190 nan 0.000 0.478 20 G N 0.355 109.191 108.800 0.059 0.000 5.068 20 G HA2 0.245 4.205 3.960 0.000 0.000 0.218 20 G HA3 0.245 4.205 3.960 0.000 0.000 0.218 20 G C 0.039 174.957 174.900 0.029 0.000 0.891 20 G CA 0.544 45.672 45.100 0.047 0.000 0.776 20 G HN 0.598 nan 8.290 nan 0.000 0.284 21 R N 0.826 121.341 120.500 0.024 0.000 1.633 21 R HA 0.444 4.784 4.340 0.000 0.000 0.129 21 R C 1.685 177.989 176.300 0.008 0.000 0.840 21 R CA 1.541 57.646 56.100 0.009 0.000 1.694 21 R CB -0.739 29.559 30.300 -0.003 0.000 0.620 21 R HN 0.261 nan 8.270 nan 0.000 0.667 22 G N 0.492 109.292 108.800 -0.000 0.000 2.477 22 G HA2 0.416 4.376 3.960 0.000 0.000 0.304 22 G HA3 0.416 4.376 3.960 0.000 0.000 0.304 22 G C -2.394 172.510 174.900 0.007 0.000 1.175 22 G CA -1.211 43.889 45.100 0.001 0.000 0.907 22 G HN 0.328 nan 8.290 nan 0.000 0.509 23 P HA 0.319 nan 4.420 nan 0.000 0.276 23 P C 0.265 177.570 177.300 0.009 0.000 1.230 23 P CA 0.660 63.768 63.100 0.013 0.000 0.776 23 P CB 1.221 32.928 31.700 0.011 0.000 0.888 24 G N 2.177 110.986 108.800 0.015 0.000 2.898 24 G HA2 0.057 4.017 3.960 0.000 0.000 0.267 24 G HA3 0.057 4.017 3.960 0.000 0.000 0.267 24 G C 0.138 175.032 174.900 -0.010 0.000 1.061 24 G CA 0.194 45.298 45.100 0.006 0.000 1.230 24 G HN 1.069 nan 8.290 nan 0.000 0.569 25 S N -0.995 114.699 115.700 -0.010 0.000 4.530 25 S HA 0.430 4.900 4.470 0.000 0.000 0.055 25 S C 2.379 176.965 174.600 -0.023 0.000 0.852 25 S CA 1.155 59.311 58.200 -0.073 0.000 1.039 25 S CB -0.823 62.314 63.200 -0.104 0.000 0.509 25 S HN 2.992 nan 8.310 nan 0.000 0.791 26 G N 2.514 111.373 108.800 0.098 0.000 2.527 26 G HA2 -0.154 3.806 3.960 0.000 0.000 0.268 26 G HA3 -0.154 3.806 3.960 0.000 0.000 0.268 26 G C 0.145 175.227 174.900 0.303 0.000 1.175 26 G CA 1.124 46.364 45.100 0.233 0.000 0.962 26 G HN 1.747 nan 8.290 nan 0.000 0.560 27 H N -0.492 118.568 119.070 -0.017 0.000 2.926 27 H HA -0.145 4.411 4.556 0.000 0.000 0.310 27 H C 1.394 176.708 175.328 -0.023 0.000 1.022 27 H CA 2.204 58.240 56.048 -0.020 0.000 1.193 27 H CB -1.746 28.007 29.762 -0.014 0.000 1.359 27 H HN 1.663 nan 8.280 nan 0.000 0.351 28 G N -1.406 107.448 108.800 0.090 0.000 2.471 28 G HA2 0.511 4.471 3.960 0.000 0.000 0.332 28 G HA3 0.511 4.471 3.960 0.000 0.000 0.332 28 G C 0.525 175.426 174.900 0.003 0.000 1.176 28 G CA -0.034 45.089 45.100 0.039 0.000 0.949 28 G HN 0.260 nan 8.290 nan 0.000 0.488 29 K N -1.666 118.731 120.400 -0.004 0.000 10.650 29 K HA -0.317 4.003 4.320 0.000 0.000 0.497 29 K C 1.971 178.544 176.600 -0.044 0.000 0.451 29 K CA 2.671 58.946 56.287 -0.020 0.000 1.788 29 K CB -1.668 30.818 32.500 -0.023 0.000 0.796 29 K HN 0.925 nan 8.250 nan 0.000 1.210 30 T N 0.342 114.842 114.554 -0.089 0.000 3.148 30 T HA 0.383 4.733 4.350 0.000 0.000 0.253 30 T C 0.639 175.286 174.700 -0.088 0.000 1.134 30 T CA 1.520 63.546 62.100 -0.124 0.000 1.051 30 T CB -0.353 68.359 68.868 -0.261 0.000 0.959 30 T HN 1.136 nan 8.240 nan 0.000 0.525 31 A N 1.161 123.948 122.820 -0.054 0.000 2.261 31 A HA -0.132 4.188 4.320 0.000 0.000 0.282 31 A C 1.444 178.985 177.584 -0.072 0.000 1.403 31 A CA 1.773 53.789 52.037 -0.035 0.000 0.753 31 A CB -2.876 16.114 19.000 -0.017 0.000 1.125 31 A HN 2.168 nan 8.150 nan 0.000 0.358 32 T N -2.606 111.882 114.554 -0.109 0.000 7.879 32 T HA -0.361 3.989 4.350 0.000 0.000 0.329 32 T C 0.944 175.583 174.700 -0.103 0.000 1.790 32 T CA 2.785 64.800 62.100 -0.142 0.000 2.688 32 T CB -1.479 67.257 68.868 -0.220 0.000 2.624 32 T HN 1.099 nan 8.240 nan 0.000 1.233 33 R N 0.712 121.159 120.500 -0.089 0.000 2.297 33 R HA 0.438 4.778 4.340 0.000 0.000 0.197 33 R C 1.610 177.868 176.300 -0.070 0.000 0.943 33 R CA 0.684 56.743 56.100 -0.069 0.000 1.038 33 R CB -0.216 30.050 30.300 -0.057 0.000 0.957 33 R HN 0.963 nan 8.270 nan 0.000 0.484 34 G N -0.479 108.259 108.800 -0.104 0.000 2.819 34 G HA2 -0.302 3.658 3.960 0.000 0.000 0.682 34 G HA3 -0.302 3.658 3.960 0.000 0.000 0.682 34 G C -0.211 174.620 174.900 -0.114 0.000 1.481 34 G CA -0.034 45.010 45.100 -0.094 0.000 0.904 34 G HN 0.458 nan 8.290 nan 0.000 0.563 35 H N 1.361 120.428 119.070 -0.006 0.000 2.357 35 H HA 0.043 4.599 4.556 0.000 0.000 0.301 35 H C 1.941 177.267 175.328 -0.004 0.000 1.082 35 H CA 1.660 57.706 56.048 -0.004 0.000 1.342 35 H CB 0.008 29.768 29.762 -0.002 0.000 1.389 35 H HN 0.664 nan 8.280 nan 0.000 0.511 36 K N -0.919 119.552 120.400 0.118 0.000 2.481 36 K HA -0.210 4.110 4.320 0.000 0.000 0.332 36 K C 0.811 177.437 176.600 0.044 0.000 1.472 36 K CA 1.211 57.533 56.287 0.058 0.000 0.944 36 K CB -0.897 31.620 32.500 0.028 0.000 1.069 36 K HN 0.556 nan 8.250 nan 0.000 0.925 37 G N -0.866 107.950 108.800 0.027 0.000 3.340 37 G HA2 0.226 4.186 3.960 0.000 0.000 0.176 37 G HA3 0.226 4.186 3.960 0.000 0.000 0.176 37 G C 0.788 175.692 174.900 0.007 0.000 1.103 37 G CA 0.843 45.954 45.100 0.017 0.000 0.779 37 G HN 0.545 nan 8.290 nan 0.000 0.673 38 Q N -0.136 119.666 119.800 0.003 0.000 2.277 38 Q HA -0.387 3.953 4.340 0.000 0.000 0.222 38 Q C 2.231 178.223 176.000 -0.013 0.000 1.083 38 Q CA 3.470 59.268 55.803 -0.008 0.000 0.964 38 Q CB -0.346 28.387 28.738 -0.010 0.000 1.088 38 Q HN 0.525 nan 8.270 nan 0.000 0.477 39 K N -0.885 119.510 120.400 -0.007 0.000 2.025 39 K HA -0.142 4.178 4.320 0.000 0.000 0.207 39 K C 2.181 178.773 176.600 -0.013 0.000 1.049 39 K CA 1.655 57.935 56.287 -0.011 0.000 0.933 39 K CB -0.245 32.252 32.500 -0.006 0.000 0.714 39 K HN 0.500 nan 8.250 nan 0.000 0.438 40 S N 0.540 116.235 115.700 -0.009 0.000 2.419 40 S HA -0.090 4.380 4.470 0.000 0.000 0.235 40 S C 0.757 175.350 174.600 -0.012 0.000 1.019 40 S CA 0.340 58.533 58.200 -0.013 0.000 0.982 40 S CB -0.322 62.873 63.200 -0.007 0.000 0.789 40 S HN 0.143 nan 8.310 nan 0.000 0.490 41 R N 2.207 122.701 120.500 -0.010 0.000 2.734 41 R HA 0.346 4.686 4.340 0.000 0.000 0.266 41 R C 1.582 177.873 176.300 -0.015 0.000 1.044 41 R CA 0.449 56.543 56.100 -0.011 0.000 1.128 41 R CB -0.142 30.151 30.300 -0.012 0.000 1.010 41 R HN 0.307 nan 8.270 nan 0.000 0.461 42 S N 1.679 117.371 115.700 -0.014 0.000 2.563 42 S HA -0.210 4.260 4.470 0.000 0.000 0.236 42 S C 2.015 176.603 174.600 -0.019 0.000 1.085 42 S CA 2.014 60.205 58.200 -0.015 0.000 1.341 42 S CB -0.962 62.230 63.200 -0.013 0.000 1.186 42 S HN 0.772 nan 8.310 nan 0.000 0.408 43 G N 0.471 109.258 108.800 -0.021 0.000 2.728 43 G HA2 0.074 4.034 3.960 0.000 0.000 0.224 43 G HA3 0.074 4.034 3.960 0.000 0.000 0.224 43 G C 1.268 176.148 174.900 -0.032 0.000 1.123 43 G CA 1.353 46.437 45.100 -0.027 0.000 0.755 43 G HN 1.706 nan 8.290 nan 0.000 0.622 44 G N -1.571 107.209 108.800 -0.034 0.000 2.451 44 G HA2 0.109 4.069 3.960 0.000 0.000 0.208 44 G HA3 0.109 4.069 3.960 0.000 0.000 0.208 44 G C -0.645 174.223 174.900 -0.054 0.000 1.248 44 G CA -0.265 44.812 45.100 -0.037 0.000 0.989 44 G HN 0.721 nan 8.290 nan 0.000 0.559 45 L N 0.786 121.975 121.223 -0.057 0.000 2.400 45 L HA 0.619 4.959 4.340 0.000 0.000 0.264 45 L C 1.030 177.821 176.870 -0.132 0.000 1.061 45 L CA -0.762 54.026 54.840 -0.085 0.000 0.799 45 L CB 1.096 43.126 42.059 -0.049 0.000 1.240 45 L HN 0.566 nan 8.230 nan 0.000 0.461 46 K N 1.007 121.264 120.400 -0.238 0.000 2.350 46 K HA -0.000 4.320 4.320 0.000 0.000 0.279 46 K C -0.548 175.962 176.600 -0.151 0.000 1.027 46 K CA -0.362 55.708 56.287 -0.361 0.000 0.969 46 K CB 0.363 32.247 32.500 -1.026 0.000 0.954 46 K HN 0.508 nan 8.250 nan 0.000 0.474 47 D N 5.630 125.982 120.400 -0.079 0.000 3.757 47 D HA -0.117 4.523 4.640 0.000 0.000 0.272 47 D C -1.099 175.245 176.300 0.073 0.000 1.541 47 D CA -0.786 53.219 54.000 0.007 0.000 1.161 47 D CB 0.425 41.240 40.800 0.024 0.000 1.224 47 D HN 0.258 nan 8.370 nan 0.000 0.658 48 P HA -0.247 nan 4.420 nan 0.000 0.217 48 P C 1.021 178.369 177.300 0.079 0.000 1.148 48 P CA 1.184 64.336 63.100 0.087 0.000 0.834 48 P CB -0.146 31.584 31.700 0.050 0.000 0.783 49 R N -0.577 119.957 120.500 0.057 0.000 2.343 49 R HA 0.090 4.430 4.340 0.000 0.000 0.202 49 R C 2.004 178.336 176.300 0.053 0.000 1.023 49 R CA 0.353 56.480 56.100 0.045 0.000 1.084 49 R CB -0.350 29.969 30.300 0.031 0.000 0.956 49 R HN 0.122 nan 8.270 nan 0.000 0.478 50 R N -0.847 119.703 120.500 0.084 0.000 2.424 50 R HA 0.049 4.389 4.340 0.000 0.000 0.175 50 R C -0.869 175.501 176.300 0.117 0.000 0.929 50 R CA -0.314 55.834 56.100 0.080 0.000 1.790 50 R CB 0.040 30.383 30.300 0.072 0.000 1.653 50 R HN 0.169 nan 8.270 nan 0.000 0.487 51 F N 2.662 122.612 119.950 0.000 0.000 2.410 51 F HA 0.264 4.791 4.527 0.000 0.000 0.334 51 F C 0.370 176.170 175.800 0.000 0.000 1.134 51 F CA 0.633 58.633 58.000 0.000 0.000 1.227 51 F CB 0.953 39.953 39.000 0.000 0.000 1.194 51 F HN 0.003 nan 8.300 nan 0.000 0.571 52 E N 2.773 122.554 120.200 -0.697 0.000 3.729 52 E HA 0.218 4.568 4.350 0.000 0.000 0.195 52 E C 0.589 176.877 176.600 -0.521 0.000 1.005 52 E CA 0.323 56.476 56.400 -0.411 0.000 1.356 52 E CB 0.463 30.018 29.700 -0.242 0.000 1.138 52 E HN 1.030 nan 8.360 nan 0.000 0.450 53 G N 0.357 108.701 108.800 -0.761 0.000 2.168 53 G HA2 -0.354 3.606 3.960 0.000 0.000 0.263 53 G HA3 -0.354 3.606 3.960 0.000 0.000 0.263 53 G C 0.930 175.668 174.900 -0.270 0.000 0.977 53 G CA 0.346 45.290 45.100 -0.260 0.000 0.659 53 G HN 0.840 nan 8.290 nan 0.000 0.533 54 G N -1.300 107.172 108.800 -0.546 0.000 2.218 54 G HA2 -0.007 3.953 3.960 0.000 0.000 0.216 54 G HA3 -0.007 3.953 3.960 0.000 0.000 0.216 54 G C 0.577 175.376 174.900 -0.169 0.000 0.994 54 G CA 0.968 45.939 45.100 -0.214 0.000 0.637 54 G HN 1.801 nan 8.290 nan 0.000 0.505 55 R N 0.751 121.133 120.500 -0.197 0.000 2.574 55 R HA 0.731 5.071 4.340 0.000 0.000 0.266 55 R C 0.227 176.445 176.300 -0.136 0.000 1.157 55 R CA 0.203 56.226 56.100 -0.128 0.000 1.187 55 R CB 0.161 30.397 30.300 -0.107 0.000 1.179 55 R HN 0.105 nan 8.270 nan 0.000 0.600 56 S N 0.810 116.456 115.700 -0.090 0.000 2.488 56 S HA 0.081 4.551 4.470 0.000 0.000 0.278 56 S C 0.128 174.675 174.600 -0.087 0.000 1.259 56 S CA -0.276 57.879 58.200 -0.076 0.000 1.061 56 S CB 0.581 63.752 63.200 -0.048 0.000 0.910 56 S HN 0.696 nan 8.310 nan 0.000 0.491 57 T N 0.927 115.425 114.554 -0.094 0.000 2.681 57 T HA 0.099 4.449 4.350 0.000 0.000 0.333 57 T C 0.567 175.236 174.700 -0.052 0.000 1.049 57 T CA -0.448 61.600 62.100 -0.087 0.000 1.002 57 T CB -0.157 68.667 68.868 -0.072 0.000 1.161 57 T HN 0.418 nan 8.240 nan 0.000 0.519 58 T N 1.458 115.989 114.554 -0.038 0.000 3.389 58 T HA 0.354 4.704 4.350 0.000 0.000 0.238 58 T C 0.344 175.034 174.700 -0.016 0.000 1.178 58 T CA -0.304 61.782 62.100 -0.024 0.000 1.117 58 T CB -0.900 67.957 68.868 -0.019 0.000 1.177 58 T HN 0.526 nan 8.240 nan 0.000 0.653 59 L N 1.205 122.418 121.223 -0.018 0.000 3.288 59 L HA 0.538 4.878 4.340 0.000 0.000 0.293 59 L C 1.090 177.952 176.870 -0.012 0.000 1.294 59 L CA -0.100 54.734 54.840 -0.010 0.000 1.006 59 L CB 0.171 42.226 42.059 -0.008 0.000 1.407 59 L HN 0.362 nan 8.230 nan 0.000 0.592 60 M N -0.533 119.058 119.600 -0.014 0.000 2.337 60 M HA 0.211 4.691 4.480 0.000 0.000 0.256 60 M C 0.781 177.075 176.300 -0.010 0.000 1.075 60 M CA 0.040 55.331 55.300 -0.015 0.000 1.024 60 M CB 0.178 32.767 32.600 -0.020 0.000 1.429 60 M HN 0.238 nan 8.290 nan 0.000 0.497 61 R N 1.274 121.769 120.500 -0.008 0.000 2.716 61 R HA 0.622 4.962 4.340 0.000 0.000 0.202 61 R C -0.225 176.073 176.300 -0.004 0.000 1.114 61 R CA -0.294 55.803 56.100 -0.006 0.000 1.084 61 R CB -0.453 29.845 30.300 -0.004 0.000 1.282 61 R HN 0.227 nan 8.270 nan 0.000 0.506 62 L N -2.713 118.508 121.223 -0.002 0.000 2.556 62 L HA 0.490 4.830 4.340 0.000 0.000 0.257 62 L C -2.354 174.516 176.870 -0.000 0.000 0.955 62 L CA -1.878 52.962 54.840 -0.001 0.000 0.850 62 L CB 1.551 43.609 42.059 -0.002 0.000 1.398 62 L HN 0.572 nan 8.230 nan 0.000 0.412 63 P HA 0.108 nan 4.420 nan 0.000 0.226 63 P C 0.639 177.940 177.300 0.002 0.000 1.783 63 P CA -0.281 62.819 63.100 0.002 0.000 0.980 63 P CB 0.697 32.398 31.700 0.002 0.000 1.967 64 K N 2.154 122.554 120.400 0.001 0.000 2.089 64 K HA -0.176 4.144 4.320 0.000 0.000 0.210 64 K C 0.987 177.589 176.600 0.002 0.000 1.048 64 K CA 1.138 57.426 56.287 0.002 0.000 0.926 64 K CB -0.101 32.400 32.500 0.002 0.000 0.714 64 K HN 0.238 nan 8.250 nan 0.000 0.448 65 R N 1.334 121.836 120.500 0.003 0.000 4.160 65 R HA -0.025 4.315 4.340 0.000 0.000 0.201 65 R C 0.642 176.944 176.300 0.003 0.000 2.224 65 R CA 0.175 56.278 56.100 0.004 0.000 1.808 65 R CB -1.029 29.274 30.300 0.004 0.000 1.109 65 R HN 0.244 nan 8.270 nan 0.000 0.625 66 G N 0.600 109.401 108.800 0.003 0.000 2.670 66 G HA2 0.038 3.998 3.960 0.000 0.000 0.233 66 G HA3 0.038 3.998 3.960 0.000 0.000 0.233 66 G C 0.182 175.084 174.900 0.003 0.000 1.251 66 G CA -0.114 44.988 45.100 0.003 0.000 0.849 66 G HN 0.601 nan 8.290 nan 0.000 0.588 67 M N -0.076 119.526 119.600 0.003 0.000 4.017 67 M HA -0.161 4.319 4.480 0.000 0.000 0.157 67 M C 0.061 176.363 176.300 0.004 0.000 1.527 67 M CA 0.231 55.533 55.300 0.003 0.000 1.088 67 M CB -0.594 32.008 32.600 0.004 0.000 1.344 67 M HN 0.635 nan 8.290 nan 0.000 0.227 68 Q N 2.472 122.274 119.800 0.003 0.000 2.189 68 Q HA 0.578 4.918 4.340 0.000 0.000 0.223 68 Q C 0.581 176.582 176.000 0.003 0.000 0.828 68 Q CA 0.922 56.727 55.803 0.003 0.000 0.967 68 Q CB 1.611 30.352 28.738 0.003 0.000 1.139 68 Q HN 1.191 nan 8.270 nan 0.000 0.497 69 G N 0.285 109.087 108.800 0.002 0.000 2.662 69 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 69 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 69 G C -1.090 173.811 174.900 0.001 0.000 1.271 69 G CA -0.927 44.174 45.100 0.001 0.000 0.816 69 G HN 0.056 nan 8.290 nan 0.000 0.608 70 Q N -0.993 118.807 119.800 0.000 0.000 2.495 70 Q HA 0.723 5.063 4.340 0.000 0.000 0.283 70 Q C 1.455 177.455 176.000 -0.001 0.000 1.097 70 Q CA -0.184 55.619 55.803 -0.000 0.000 0.836 70 Q CB 1.364 30.102 28.738 -0.000 0.000 1.426 70 Q HN 1.464 nan 8.270 nan 0.000 0.459 71 V N 1.256 121.169 119.914 -0.001 0.000 2.357 71 V HA -0.236 3.884 4.120 0.000 0.000 0.257 71 V C -0.994 175.099 176.094 -0.002 0.000 1.082 71 V CA 2.314 64.613 62.300 -0.001 0.000 1.078 71 V CB -0.798 31.025 31.823 -0.001 0.000 0.663 71 V HN 0.798 nan 8.190 nan 0.000 0.455 72 P HA 0.192 nan 4.420 nan 0.000 0.220 72 P C 0.837 178.134 177.300 -0.005 0.000 1.148 72 P CA 1.525 64.622 63.100 -0.004 0.000 0.803 72 P CB -0.322 31.376 31.700 -0.004 0.000 0.782 73 G N -0.830 107.968 108.800 -0.004 0.000 2.460 73 G HA2 -0.158 3.802 3.960 0.000 0.000 0.207 73 G HA3 -0.158 3.802 3.960 0.000 0.000 0.207 73 G C -1.123 173.774 174.900 -0.005 0.000 1.170 73 G CA -0.422 44.675 45.100 -0.004 0.000 1.151 73 G HN 0.360 nan 8.290 nan 0.000 0.575 74 E N 0.659 120.855 120.200 -0.006 0.000 2.242 74 E HA 0.511 4.861 4.350 0.000 0.000 0.275 74 E C 0.142 176.737 176.600 -0.010 0.000 1.002 74 E CA -0.905 55.490 56.400 -0.007 0.000 0.841 74 E CB 0.725 30.420 29.700 -0.007 0.000 1.109 74 E HN 0.650 nan 8.360 nan 0.000 0.394 75 I N 1.810 122.374 120.570 -0.009 0.000 2.312 75 I HA 0.356 4.526 4.170 0.000 0.000 0.290 75 I C -0.100 176.007 176.117 -0.018 0.000 1.008 75 I CA -0.838 60.454 61.300 -0.012 0.000 1.226 75 I CB 0.700 38.694 38.000 -0.009 0.000 1.371 75 I HN 0.335 nan 8.210 nan 0.000 0.468 76 K N 7.605 127.991 120.400 -0.023 0.000 2.453 76 K HA 0.127 4.447 4.320 0.000 0.000 0.280 76 K C 0.118 176.696 176.600 -0.038 0.000 1.045 76 K CA 0.267 56.535 56.287 -0.032 0.000 1.059 76 K CB 0.605 33.085 32.500 -0.033 0.000 0.901 76 K HN 0.836 nan 8.250 nan 0.000 0.475 77 R N 2.175 122.645 120.500 -0.051 0.000 2.680 77 R HA 0.433 4.773 4.340 0.000 0.000 0.269 77 R C -2.809 173.423 176.300 -0.113 0.000 1.026 77 R CA -1.638 54.421 56.100 -0.067 0.000 0.889 77 R CB 0.581 30.852 30.300 -0.048 0.000 1.241 77 R HN 0.252 nan 8.270 nan 0.000 0.463 78 P HA 0.135 nan 4.420 nan 0.000 0.271 78 P C -1.055 175.987 177.300 -0.429 0.000 1.233 78 P CA -0.258 62.642 63.100 -0.332 0.000 0.764 78 P CB 0.661 32.103 31.700 -0.431 0.000 0.825 79 R N 2.834 123.162 120.500 -0.286 0.000 2.312 79 R HA 0.397 4.737 4.340 0.000 0.000 0.311 79 R C -0.593 175.571 176.300 -0.226 0.000 1.004 79 R CA -0.473 55.540 56.100 -0.145 0.000 0.902 79 R CB 0.645 31.060 30.300 0.191 0.000 1.073 79 R HN 0.421 nan 8.270 nan 0.000 0.457 80 Y N 2.001 122.291 120.300 -0.016 0.000 2.417 80 Y HA 0.143 4.693 4.550 0.000 0.000 0.336 80 Y C 0.369 176.186 175.900 -0.139 0.000 0.961 80 Y CA -0.806 57.264 58.100 -0.049 0.000 1.215 80 Y CB 1.208 39.643 38.460 -0.043 0.000 1.120 80 Y HN 0.503 nan 8.280 nan 0.000 0.499 81 Q N 2.274 122.040 119.800 -0.057 0.000 2.261 81 Q HA 0.627 4.967 4.340 0.000 0.000 0.252 81 Q C -0.006 175.955 176.000 -0.065 0.000 0.915 81 Q CA -0.576 55.092 55.803 -0.224 0.000 0.915 81 Q CB 1.228 29.750 28.738 -0.361 0.000 1.204 81 Q HN 0.813 nan 8.270 nan 0.000 0.421 82 G N 1.619 110.373 108.800 -0.077 0.000 2.412 82 G HA2 0.527 4.487 3.960 0.000 0.000 0.318 82 G HA3 0.527 4.487 3.960 0.000 0.000 0.318 82 G C -1.508 173.367 174.900 -0.042 0.000 1.146 82 G CA -0.573 44.497 45.100 -0.050 0.000 0.882 82 G HN 0.597 nan 8.290 nan 0.000 0.501 83 V N 1.576 121.466 119.914 -0.040 0.000 2.789 83 V HA 0.457 4.577 4.120 0.000 0.000 0.311 83 V C -0.070 176.001 176.094 -0.039 0.000 1.073 83 V CA -1.031 61.251 62.300 -0.030 0.000 0.921 83 V CB 1.641 33.454 31.823 -0.018 0.000 1.009 83 V HN 0.908 nan 8.190 nan 0.000 0.426 84 N N 3.183 121.863 118.700 -0.033 0.000 2.431 84 N HA 0.430 5.170 4.740 0.000 0.000 0.289 84 N C 0.529 176.011 175.510 -0.047 0.000 1.277 84 N CA -0.511 52.518 53.050 -0.034 0.000 0.972 84 N CB 1.005 39.476 38.487 -0.027 0.000 1.143 84 N HN 0.618 nan 8.380 nan 0.000 0.578 85 L N 0.332 121.531 121.223 -0.041 0.000 2.286 85 L HA 0.031 4.371 4.340 0.000 0.000 0.203 85 L C 2.319 179.149 176.870 -0.067 0.000 1.068 85 L CA 0.424 55.232 54.840 -0.053 0.000 0.811 85 L CB -0.308 41.733 42.059 -0.030 0.000 0.989 85 L HN 0.580 nan 8.230 nan 0.000 0.467 86 K N -0.304 120.068 120.400 -0.046 0.000 2.281 86 K HA -0.189 4.131 4.320 0.000 0.000 0.203 86 K C 0.886 177.454 176.600 -0.053 0.000 1.046 86 K CA 1.611 57.872 56.287 -0.043 0.000 0.938 86 K CB -0.170 32.315 32.500 -0.026 0.000 0.737 86 K HN 0.243 nan 8.250 nan 0.000 0.458 87 D N 1.744 122.107 120.400 -0.060 0.000 2.144 87 D HA -0.091 4.549 4.640 0.000 0.000 0.207 87 D C 2.001 178.219 176.300 -0.137 0.000 0.970 87 D CA 1.210 55.174 54.000 -0.060 0.000 0.853 87 D CB -0.117 40.662 40.800 -0.036 0.000 1.007 87 D HN 0.375 nan 8.370 nan 0.000 0.469 88 L N -0.594 120.505 121.223 -0.207 0.000 2.509 88 L HA 0.334 4.674 4.340 0.000 0.000 0.222 88 L C 1.615 178.208 176.870 -0.462 0.000 1.123 88 L CA 0.427 55.000 54.840 -0.445 0.000 0.856 88 L CB -0.111 41.745 42.059 -0.338 0.000 0.985 88 L HN -0.178 nan 8.230 nan 0.000 0.456 89 A N 0.445 123.118 122.820 -0.245 0.000 2.247 89 A HA -0.050 4.270 4.320 0.000 0.000 0.205 89 A C 2.086 179.569 177.584 -0.169 0.000 1.261 89 A CA 0.360 52.293 52.037 -0.173 0.000 0.853 89 A CB -0.691 18.252 19.000 -0.095 0.000 0.793 89 A HN 0.603 nan 8.150 nan 0.000 0.487 90 R N -0.193 120.140 120.500 -0.279 0.000 1.967 90 R HA 0.168 4.508 4.340 0.000 0.000 0.184 90 R C 0.203 176.467 176.300 -0.059 0.000 1.350 90 R CA 0.351 56.373 56.100 -0.129 0.000 1.232 90 R CB -0.505 29.771 30.300 -0.040 0.000 0.813 90 R HN 0.429 nan 8.270 nan 0.000 0.512 91 F N 1.275 121.229 119.950 0.007 0.000 2.626 91 F HA 0.054 4.581 4.527 0.000 0.000 0.354 91 F C 0.735 176.540 175.800 0.009 0.000 1.168 91 F CA -0.008 57.996 58.000 0.007 0.000 1.368 91 F CB 0.109 39.114 39.000 0.007 0.000 1.092 91 F HN 0.382 nan 8.300 nan 0.000 0.612 92 E N 0.349 120.650 120.200 0.168 0.000 2.789 92 E HA 0.263 4.613 4.350 0.000 0.000 0.208 92 E C 1.156 177.812 176.600 0.093 0.000 0.988 92 E CA -0.052 56.397 56.400 0.081 0.000 1.092 92 E CB -0.026 29.702 29.700 0.048 0.000 1.066 92 E HN 0.945 nan 8.360 nan 0.000 0.465 93 G N 1.808 110.695 108.800 0.144 0.000 2.751 93 G HA2 -0.168 3.792 3.960 0.000 0.000 0.187 93 G HA3 -0.168 3.792 3.960 0.000 0.000 0.187 93 G C 0.768 175.723 174.900 0.092 0.000 1.733 93 G CA 0.705 45.869 45.100 0.106 0.000 0.898 93 G HN 0.368 nan 8.290 nan 0.000 0.408 94 E N -1.066 119.197 120.200 0.105 0.000 3.029 94 E HA 0.406 4.756 4.350 0.000 0.000 0.196 94 E C -0.296 176.366 176.600 0.103 0.000 0.973 94 E CA -0.583 55.867 56.400 0.084 0.000 1.242 94 E CB 0.423 30.158 29.700 0.058 0.000 1.056 94 E HN 0.139 nan 8.360 nan 0.000 0.469 95 V N 2.011 122.024 119.914 0.165 0.000 3.489 95 V HA -0.244 3.876 4.120 0.000 0.000 0.291 95 V C 0.077 176.242 176.094 0.118 0.000 1.655 95 V CA 1.838 64.254 62.300 0.194 0.000 1.642 95 V CB -1.238 30.648 31.823 0.105 0.000 1.010 95 V HN 0.769 nan 8.190 nan 0.000 0.387 96 T N 4.039 118.661 114.554 0.113 0.000 2.889 96 T HA 0.638 4.988 4.350 0.000 0.000 0.315 96 T C -2.913 171.812 174.700 0.041 0.000 1.291 96 T CA -1.845 60.285 62.100 0.049 0.000 1.028 96 T CB 2.520 71.405 68.868 0.029 0.000 1.235 96 T HN 0.314 nan 8.240 nan 0.000 0.491 97 P HA 0.052 nan 4.420 nan 0.000 0.271 97 P C 0.948 178.264 177.300 0.028 0.000 1.212 97 P CA 1.084 64.195 63.100 0.019 0.000 0.788 97 P CB 0.270 31.962 31.700 -0.013 0.000 0.865 98 E N -0.307 119.916 120.200 0.038 0.000 4.079 98 E HA -0.356 3.994 4.350 0.000 0.000 0.188 98 E C 1.183 177.787 176.600 0.006 0.000 1.200 98 E CA 1.304 57.717 56.400 0.022 0.000 2.371 98 E CB -1.752 27.956 29.700 0.013 0.000 1.792 98 E HN 0.257 nan 8.360 nan 0.000 0.412 99 L N 1.075 122.297 121.223 -0.002 0.000 2.051 99 L HA -0.189 4.151 4.340 0.000 0.000 0.214 99 L C 2.601 179.437 176.870 -0.055 0.000 1.076 99 L CA 2.425 57.238 54.840 -0.045 0.000 0.758 99 L CB -0.360 41.684 42.059 -0.026 0.000 0.890 99 L HN 0.536 nan 8.230 nan 0.000 0.433 100 L N -1.142 120.111 121.223 0.050 0.000 1.976 100 L HA -0.193 4.147 4.340 0.000 0.000 0.209 100 L C 2.696 179.612 176.870 0.076 0.000 1.071 100 L CA 1.953 56.872 54.840 0.132 0.000 0.746 100 L CB -1.173 40.983 42.059 0.161 0.000 0.890 100 L HN 0.276 nan 8.230 nan 0.000 0.432 101 V N 0.627 120.576 119.914 0.058 0.000 2.282 101 V HA -0.292 3.828 4.120 0.000 0.000 0.249 101 V C 2.225 178.330 176.094 0.019 0.000 1.057 101 V CA 1.609 63.938 62.300 0.050 0.000 1.032 101 V CB -0.346 31.507 31.823 0.049 0.000 0.645 101 V HN 0.470 nan 8.190 nan 0.000 0.447 102 R N -0.127 120.367 120.500 -0.011 0.000 2.514 102 R HA 0.131 4.471 4.340 0.000 0.000 0.216 102 R C 0.933 177.192 176.300 -0.068 0.000 1.295 102 R CA 0.576 56.653 56.100 -0.038 0.000 1.246 102 R CB -0.408 29.860 30.300 -0.054 0.000 1.057 102 R HN 0.555 nan 8.270 nan 0.000 0.490 103 A N -1.008 121.786 122.820 -0.042 0.000 2.653 103 A HA 0.378 4.698 4.320 0.000 0.000 0.248 103 A C 1.090 178.688 177.584 0.023 0.000 1.211 103 A CA 0.230 52.239 52.037 -0.048 0.000 0.991 103 A CB 0.731 19.666 19.000 -0.109 0.000 1.252 103 A HN 0.304 nan 8.150 nan 0.000 0.593 104 G N -0.750 108.069 108.800 0.031 0.000 2.131 104 G HA2 -0.078 3.882 3.960 0.000 0.000 0.223 104 G HA3 -0.078 3.882 3.960 0.000 0.000 0.223 104 G C -0.505 174.433 174.900 0.063 0.000 0.990 104 G CA 0.257 45.383 45.100 0.043 0.000 0.671 104 G HN 0.655 nan 8.290 nan 0.000 0.521 105 L N -0.369 120.901 121.223 0.079 0.000 2.404 105 L HA 0.892 5.232 4.340 0.000 0.000 0.272 105 L C 0.668 177.591 176.870 0.088 0.000 0.980 105 L CA -0.444 54.449 54.840 0.088 0.000 0.836 105 L CB 1.498 43.630 42.059 0.122 0.000 1.238 105 L HN 0.260 nan 8.230 nan 0.000 0.408 106 L N 1.199 122.473 121.223 0.086 0.000 5.694 106 L HA -0.099 4.241 4.340 0.000 0.000 0.075 106 L C -1.078 175.900 176.870 0.181 0.000 3.430 106 L CA -0.343 54.565 54.840 0.113 0.000 1.000 106 L CB -0.193 41.933 42.059 0.111 0.000 3.270 106 L HN 0.604 nan 8.230 nan 0.000 1.172 107 K N 0.368 120.866 120.400 0.163 0.000 1.439 107 K HA -0.003 4.317 4.320 0.000 0.000 1.055 107 K C -0.031 176.628 176.600 0.097 0.000 0.662 107 K CA 0.604 56.991 56.287 0.166 0.000 0.812 107 K CB -0.119 32.598 32.500 0.362 0.000 3.509 107 K HN 0.349 nan 8.250 nan 0.000 0.103 108 K N 0.389 120.806 120.400 0.027 0.000 2.108 108 K HA -0.226 4.094 4.320 0.000 0.000 0.219 108 K C 1.334 177.904 176.600 -0.049 0.000 1.054 108 K CA 2.281 58.564 56.287 -0.006 0.000 0.945 108 K CB -0.239 32.245 32.500 -0.027 0.000 0.728 108 K HN 0.699 nan 8.250 nan 0.000 0.462 109 G N -0.590 108.104 108.800 -0.176 0.000 3.316 109 G HA2 0.264 4.224 3.960 0.000 0.000 0.255 109 G HA3 0.264 4.224 3.960 0.000 0.000 0.255 109 G C -0.985 173.618 174.900 -0.495 0.000 0.880 109 G CA -0.136 44.776 45.100 -0.313 0.000 1.956 109 G HN 0.078 nan 8.290 nan 0.000 0.634 110 Y N -1.376 118.919 120.300 -0.009 0.000 2.604 110 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 110 Y C 0.120 176.032 175.900 0.020 0.000 1.158 110 Y CA -1.622 56.470 58.100 -0.014 0.000 1.056 110 Y CB 1.511 39.976 38.460 0.008 0.000 1.330 110 Y HN 0.172 nan 8.280 nan 0.000 0.457 111 R N 1.748 122.370 120.500 0.204 0.000 2.486 111 R HA 0.527 4.867 4.340 0.000 0.000 0.286 111 R C -1.113 175.389 176.300 0.338 0.000 0.999 111 R CA -0.999 55.237 56.100 0.227 0.000 0.993 111 R CB 1.458 31.703 30.300 -0.092 0.000 1.084 111 R HN 0.434 nan 8.270 nan 0.000 0.487 112 L N 3.084 124.551 121.223 0.407 0.000 2.290 112 L HA 0.303 4.643 4.340 0.000 0.000 0.284 112 L C -0.600 176.295 176.870 0.042 0.000 1.078 112 L CA 0.149 55.090 54.840 0.168 0.000 0.815 112 L CB 0.876 42.972 42.059 0.062 0.000 1.162 112 L HN 0.642 nan 8.230 nan 0.000 0.435 113 K N 7.332 127.705 120.400 -0.045 0.000 2.621 113 K HA 0.372 4.692 4.320 0.000 0.000 0.233 113 K C -0.333 176.162 176.600 -0.175 0.000 0.972 113 K CA -0.634 55.549 56.287 -0.173 0.000 0.988 113 K CB 0.854 33.270 32.500 -0.140 0.000 1.187 113 K HN 0.682 nan 8.250 nan 0.000 0.471 114 I N 2.752 123.153 120.570 -0.281 0.000 2.779 114 I HA 0.402 4.572 4.170 0.000 0.000 0.285 114 I C -0.347 175.717 176.117 -0.088 0.000 1.134 114 I CA -0.473 60.727 61.300 -0.167 0.000 1.398 114 I CB 0.332 38.231 38.000 -0.168 0.000 1.404 114 I HN 0.675 nan 8.210 nan 0.000 0.587 115 L N 2.972 124.174 121.223 -0.035 0.000 2.486 115 L HA 0.879 5.219 4.340 0.000 0.000 0.286 115 L C 0.352 177.218 176.870 -0.006 0.000 0.708 115 L CA -0.102 54.736 54.840 -0.004 0.000 1.158 115 L CB -0.741 41.307 42.059 -0.017 0.000 1.666 115 L HN 1.236 nan 8.230 nan 0.000 0.340 116 G N -0.067 108.729 108.800 -0.007 0.000 2.801 116 G HA2 -0.039 3.921 3.960 0.000 0.000 0.244 116 G HA3 -0.039 3.921 3.960 0.000 0.000 0.244 116 G C -0.438 174.458 174.900 -0.007 0.000 1.385 116 G CA 0.375 45.469 45.100 -0.009 0.000 0.894 116 G HN 1.178 nan 8.290 nan 0.000 0.562 117 E N -0.088 120.106 120.200 -0.009 0.000 2.283 117 E HA 0.691 5.041 4.350 0.000 0.000 0.271 117 E C 0.483 177.075 176.600 -0.013 0.000 1.031 117 E CA -0.479 55.916 56.400 -0.009 0.000 0.868 117 E CB 1.806 31.501 29.700 -0.008 0.000 1.094 117 E HN 2.098 nan 8.360 nan 0.000 0.401 118 G N 0.970 109.762 108.800 -0.013 0.000 2.337 118 G HA2 0.087 4.047 3.960 0.000 0.000 0.298 118 G HA3 0.087 4.047 3.960 0.000 0.000 0.298 118 G C -1.632 173.258 174.900 -0.016 0.000 1.335 118 G CA -0.905 44.184 45.100 -0.018 0.000 0.875 118 G HN 0.379 nan 8.290 nan 0.000 0.579 119 E N 0.535 120.724 120.200 -0.020 0.000 2.073 119 E HA 0.558 4.908 4.350 0.000 0.000 0.269 119 E C 0.622 177.209 176.600 -0.021 0.000 0.917 119 E CA -0.214 56.175 56.400 -0.017 0.000 0.757 119 E CB 1.298 30.988 29.700 -0.016 0.000 1.111 119 E HN 1.044 nan 8.360 nan 0.000 0.410 120 A N 3.720 126.530 122.820 -0.016 0.000 2.573 120 A HA -0.046 4.274 4.320 0.000 0.000 0.250 120 A C 0.597 178.170 177.584 -0.019 0.000 1.049 120 A CA 0.273 52.300 52.037 -0.016 0.000 0.767 120 A CB -0.061 18.935 19.000 -0.008 0.000 0.965 120 A HN 0.377 nan 8.150 nan 0.000 0.514 121 K N 3.441 123.825 120.400 -0.026 0.000 2.126 121 K HA 0.402 4.722 4.320 0.000 0.000 0.257 121 K C -2.183 174.409 176.600 -0.015 0.000 1.007 121 K CA -1.840 54.432 56.287 -0.024 0.000 0.928 121 K CB 0.644 33.121 32.500 -0.038 0.000 1.013 121 K HN 0.418 nan 8.250 nan 0.000 0.473 122 P HA 0.083 nan 4.420 nan 0.000 0.225 122 P C -1.360 175.940 177.300 -0.000 0.000 1.768 122 P CA -0.146 62.950 63.100 -0.006 0.000 0.943 122 P CB -0.473 31.224 31.700 -0.005 0.000 1.936 123 L N -2.129 119.095 121.223 0.002 0.000 2.341 123 L HA 0.699 5.039 4.340 0.000 0.000 0.254 123 L C -0.235 176.648 176.870 0.022 0.000 1.040 123 L CA -1.667 53.180 54.840 0.012 0.000 0.837 123 L CB 1.028 43.096 42.059 0.015 0.000 1.425 123 L HN -0.240 nan 8.230 nan 0.000 0.414 124 K N 0.574 120.993 120.400 0.031 0.000 2.276 124 K HA 0.607 4.927 4.320 0.000 0.000 0.283 124 K C -1.320 175.322 176.600 0.070 0.000 1.044 124 K CA -0.488 55.825 56.287 0.044 0.000 0.944 124 K CB 1.344 33.867 32.500 0.038 0.000 1.012 124 K HN 0.668 nan 8.250 nan 0.000 0.472 125 V N 6.492 126.472 119.914 0.110 0.000 2.385 125 V HA 0.231 4.351 4.120 0.000 0.000 0.277 125 V C -1.133 175.089 176.094 0.213 0.000 1.012 125 V CA -0.729 61.659 62.300 0.146 0.000 0.832 125 V CB 1.432 33.359 31.823 0.172 0.000 1.028 125 V HN 0.611 nan 8.190 nan 0.000 0.436 126 V N 6.610 126.594 119.914 0.116 0.000 2.470 126 V HA 0.808 4.928 4.120 0.000 0.000 0.276 126 V C 0.681 176.760 176.094 -0.026 0.000 1.040 126 V CA 0.717 63.070 62.300 0.088 0.000 1.008 126 V CB 0.508 32.351 31.823 0.033 0.000 0.990 126 V HN 1.128 nan 8.190 nan 0.000 0.477 127 A N 3.108 125.875 122.820 -0.088 0.000 2.609 127 A HA 0.624 4.944 4.320 0.000 0.000 0.291 127 A C 0.396 177.818 177.584 -0.270 0.000 1.096 127 A CA -0.537 51.303 52.037 -0.327 0.000 0.684 127 A CB 0.998 19.617 19.000 -0.634 0.000 1.282 127 A HN 0.719 nan 8.150 nan 0.000 0.412 128 H N -0.021 118.976 119.070 -0.121 0.000 2.423 128 H HA 0.295 4.851 4.556 0.000 0.000 0.297 128 H C 0.919 176.176 175.328 -0.119 0.000 1.075 128 H CA 1.869 57.905 56.048 -0.020 0.000 1.342 128 H CB 0.323 30.166 29.762 0.135 0.000 1.395 128 H HN 0.923 nan 8.280 nan 0.000 0.530 129 A N -0.278 122.426 122.820 -0.194 0.000 2.612 129 A HA 0.557 4.877 4.320 0.000 0.000 0.293 129 A C -1.711 175.651 177.584 -0.371 0.000 1.075 129 A CA -0.609 51.300 52.037 -0.213 0.000 0.680 129 A CB 1.063 19.831 19.000 -0.387 0.000 1.279 129 A HN 0.038 nan 8.150 nan 0.000 0.411 130 F N 0.582 120.484 119.950 -0.080 0.000 2.569 130 F HA 0.569 5.096 4.527 0.000 0.000 0.312 130 F C 0.837 176.601 175.800 -0.060 0.000 1.109 130 F CA -0.425 57.541 58.000 -0.057 0.000 0.919 130 F CB 2.461 41.437 39.000 -0.041 0.000 1.211 130 F HN 0.575 nan 8.300 nan 0.000 0.446 131 S N 2.611 118.383 115.700 0.120 0.000 2.560 131 S HA 0.020 4.490 4.470 0.000 0.000 0.284 131 S C 1.496 176.132 174.600 0.061 0.000 1.327 131 S CA -0.416 57.817 58.200 0.055 0.000 1.055 131 S CB 0.789 64.008 63.200 0.031 0.000 0.868 131 S HN 0.728 nan 8.310 nan 0.000 0.506 132 K N 2.705 123.122 120.400 0.029 0.000 2.059 132 K HA -0.120 4.200 4.320 0.000 0.000 0.212 132 K C 2.376 178.984 176.600 0.013 0.000 1.050 132 K CA 2.155 58.452 56.287 0.016 0.000 0.927 132 K CB -1.042 31.461 32.500 0.005 0.000 0.714 132 K HN 0.700 nan 8.250 nan 0.000 0.447 133 S N -0.113 115.596 115.700 0.015 0.000 2.355 133 S HA -0.096 4.374 4.470 0.000 0.000 0.222 133 S C 2.046 176.657 174.600 0.018 0.000 1.031 133 S CA 1.552 59.759 58.200 0.011 0.000 0.993 133 S CB -0.238 62.967 63.200 0.007 0.000 0.859 133 S HN 0.378 nan 8.310 nan 0.000 0.453 134 A N 2.216 125.060 122.820 0.039 0.000 1.969 134 A HA 0.120 4.440 4.320 0.000 0.000 0.218 134 A C 2.232 179.855 177.584 0.066 0.000 1.169 134 A CA 1.269 53.342 52.037 0.060 0.000 0.635 134 A CB -0.871 18.183 19.000 0.089 0.000 0.810 134 A HN 0.575 nan 8.150 nan 0.000 0.445 135 L N 0.434 121.692 121.223 0.060 0.000 1.956 135 L HA -0.260 4.080 4.340 0.000 0.000 0.216 135 L C 2.285 179.112 176.870 -0.073 0.000 1.073 135 L CA 2.912 57.722 54.840 -0.050 0.000 0.762 135 L CB -1.288 40.724 42.059 -0.078 0.000 0.889 135 L HN 0.593 nan 8.230 nan 0.000 0.433 136 E N -0.173 120.000 120.200 -0.046 0.000 2.023 136 E HA -0.278 4.072 4.350 0.000 0.000 0.196 136 E C 2.110 178.691 176.600 -0.031 0.000 1.003 136 E CA 1.494 57.868 56.400 -0.042 0.000 0.809 136 E CB -0.210 29.473 29.700 -0.028 0.000 0.755 136 E HN 0.433 nan 8.360 nan 0.000 0.449 137 K N 0.327 120.718 120.400 -0.016 0.000 2.066 137 K HA -0.261 4.059 4.320 0.000 0.000 0.221 137 K C 2.343 178.934 176.600 -0.014 0.000 1.056 137 K CA 2.231 58.511 56.287 -0.010 0.000 0.950 137 K CB -0.440 32.060 32.500 -0.000 0.000 0.726 137 K HN 0.171 nan 8.250 nan 0.000 0.456 138 L N -0.654 120.562 121.223 -0.012 0.000 2.341 138 L HA 0.087 4.427 4.340 0.000 0.000 0.214 138 L C 1.516 178.365 176.870 -0.034 0.000 1.115 138 L CA 1.230 56.060 54.840 -0.015 0.000 0.820 138 L CB -0.257 41.804 42.059 0.003 0.000 0.944 138 L HN -0.136 nan 8.230 nan 0.000 0.452 139 K N 1.186 121.554 120.400 -0.053 0.000 2.914 139 K HA 0.282 4.602 4.320 0.000 0.000 0.246 139 K C 0.261 176.835 176.600 -0.045 0.000 0.949 139 K CA 0.520 56.767 56.287 -0.067 0.000 1.136 139 K CB -0.361 32.085 32.500 -0.090 0.000 0.976 139 K HN 0.544 nan 8.250 nan 0.000 0.473 140 A N 0.002 122.802 122.820 -0.033 0.000 3.214 140 A HA 0.569 4.889 4.320 0.000 0.000 0.203 140 A C 0.097 177.670 177.584 -0.020 0.000 0.960 140 A CA 0.035 52.057 52.037 -0.025 0.000 1.113 140 A CB 0.593 19.580 19.000 -0.022 0.000 1.280 140 A HN 0.261 nan 8.150 nan 0.000 0.573 141 A N -1.589 121.219 122.820 -0.020 0.000 2.409 141 A HA 0.513 4.833 4.320 0.000 0.000 0.219 141 A C 0.818 178.394 177.584 -0.014 0.000 2.880 141 A CA 0.830 52.858 52.037 -0.015 0.000 1.554 141 A CB -0.710 18.282 19.000 -0.013 0.000 0.225 141 A HN 2.302 nan 8.150 nan 0.000 0.542 142 G N -1.379 107.409 108.800 -0.020 0.000 2.441 142 G HA2 0.616 4.576 3.960 0.000 0.000 0.294 142 G HA3 0.616 4.576 3.960 0.000 0.000 0.294 142 G C -0.286 174.596 174.900 -0.030 0.000 1.393 142 G CA 0.343 45.432 45.100 -0.017 0.000 0.796 142 G HN 1.380 nan 8.290 nan 0.000 0.494 143 G N -0.699 108.087 108.800 -0.024 0.000 2.389 143 G HA2 0.637 4.597 3.960 0.000 0.000 0.328 143 G HA3 0.637 4.597 3.960 0.000 0.000 0.328 143 G C -1.041 173.837 174.900 -0.038 0.000 1.133 143 G CA -0.408 44.669 45.100 -0.039 0.000 0.891 143 G HN 0.694 nan 8.290 nan 0.000 0.485 144 E N 1.611 121.749 120.200 -0.103 0.000 2.283 144 E HA 0.480 4.830 4.350 0.000 0.000 0.258 144 E C -2.845 173.672 176.600 -0.139 0.000 0.893 144 E CA -1.998 54.322 56.400 -0.134 0.000 0.798 144 E CB 2.057 31.474 29.700 -0.471 0.000 1.242 144 E HN 0.249 nan 8.360 nan 0.000 0.414 145 P HA 0.335 nan 4.420 nan 0.000 0.292 145 P C -0.843 176.624 177.300 0.279 0.000 1.283 145 P CA -0.835 62.329 63.100 0.107 0.000 0.835 145 P CB 1.303 33.056 31.700 0.088 0.000 1.017 146 V N 3.830 123.866 119.914 0.204 0.000 2.612 146 V HA 0.317 4.437 4.120 0.000 0.000 0.301 146 V C 0.013 176.193 176.094 0.142 0.000 1.046 146 V CA -0.639 61.821 62.300 0.266 0.000 0.946 146 V CB 1.217 33.158 31.823 0.197 0.000 1.003 146 V HN 0.354 nan 8.190 nan 0.000 0.459 147 L N 5.056 126.351 121.223 0.121 0.000 2.578 147 L HA 0.702 5.042 4.340 0.000 0.000 0.259 147 L C -0.512 176.469 176.870 0.185 0.000 1.082 147 L CA -0.739 54.155 54.840 0.091 0.000 0.843 147 L CB 1.184 43.173 42.059 -0.116 0.000 1.535 147 L HN 0.655 nan 8.230 nan 0.000 0.510 148 L N 1.019 122.358 121.223 0.193 0.000 5.566 148 L HA -0.007 4.333 4.340 0.000 0.000 0.308 148 L C -0.822 176.117 176.870 0.115 0.000 1.249 148 L CA 0.052 54.998 54.840 0.178 0.000 0.844 148 L CB -0.050 42.091 42.059 0.137 0.000 1.545 148 L HN 0.651 nan 8.230 nan 0.000 0.453 149 E N 3.009 123.277 120.200 0.113 0.000 2.731 149 E HA 0.620 4.970 4.350 0.000 0.000 0.248 149 E C 0.369 177.005 176.600 0.060 0.000 1.084 149 E CA 0.319 56.763 56.400 0.073 0.000 0.776 149 E CB 1.841 31.576 29.700 0.059 0.000 1.404 149 E HN 0.665 nan 8.360 nan 0.000 0.395 150 A N 0.000 122.849 122.820 0.048 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.058 52.037 0.034 0.000 0.836 150 A CB 0.000 19.016 19.000 0.027 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486