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 1vsp_1_H DATA FIRST_RESID 24 DATA SEQUENCE VKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.101 176.094 0.012 0.000 1.182 24 V CA 0.000 62.302 62.300 0.004 0.000 1.235 24 V CB 0.000 31.826 31.823 0.004 0.000 1.184 25 K N 2.416 122.824 120.400 0.013 0.000 2.827 25 K HA 0.411 4.731 4.320 0.000 0.000 0.222 25 K C 1.410 178.050 176.600 0.067 0.000 1.114 25 K CA 0.427 56.730 56.287 0.027 0.000 1.206 25 K CB 0.161 32.661 32.500 0.001 0.000 1.035 25 K HN 0.597 nan 8.250 nan 0.000 0.464 26 T N 0.625 115.215 114.554 0.060 0.000 2.850 26 T HA -0.440 3.910 4.350 0.000 0.000 0.232 26 T C 0.820 175.624 174.700 0.174 0.000 1.186 26 T CA 2.543 64.689 62.100 0.077 0.000 1.104 26 T CB -0.705 68.190 68.868 0.044 0.000 0.792 26 T HN 0.743 nan 8.240 nan 0.000 0.505 27 Y N -1.057 119.237 120.300 -0.010 0.000 3.021 27 Y HA -0.382 4.168 4.550 0.000 0.000 0.469 27 Y C 0.525 176.425 175.900 0.001 0.000 1.266 27 Y CA 0.565 58.663 58.100 -0.002 0.000 2.486 27 Y CB -1.622 36.833 38.460 -0.007 0.000 0.892 27 Y HN 0.179 nan 8.280 nan 0.000 0.506 28 V N 4.540 124.445 119.914 -0.016 0.000 2.889 28 V HA -0.221 3.899 4.120 0.000 0.000 0.293 28 V C -0.638 175.365 176.094 -0.152 0.000 1.273 28 V CA 0.743 62.977 62.300 -0.110 0.000 1.365 28 V CB 0.341 32.135 31.823 -0.049 0.000 0.837 28 V HN 0.428 nan 8.190 nan 0.000 0.492 29 P HA -0.165 nan 4.420 nan 0.000 0.216 29 P C 0.359 177.622 177.300 -0.061 0.000 1.150 29 P CA 0.614 63.641 63.100 -0.121 0.000 0.837 29 P CB 0.071 31.741 31.700 -0.050 0.000 0.786 30 K N -0.125 120.250 120.400 -0.042 0.000 6.244 30 K HA -0.174 4.146 4.320 0.000 0.000 0.672 30 K C -0.471 176.122 176.600 -0.011 0.000 1.917 30 K CA 0.725 56.999 56.287 -0.022 0.000 1.561 30 K CB -1.775 30.713 32.500 -0.020 0.000 1.816 30 K HN 0.210 nan 8.250 nan 0.000 0.310 31 Q N -0.228 119.572 119.800 -0.001 0.000 2.391 31 Q HA -0.223 4.117 4.340 0.000 0.000 0.351 31 Q C 0.821 176.827 176.000 0.009 0.000 1.308 31 Q CA 0.817 56.625 55.803 0.008 0.000 1.007 31 Q CB -0.843 27.899 28.738 0.006 0.000 1.115 31 Q HN 0.436 nan 8.270 nan 0.000 0.302 32 V N 0.753 120.679 119.914 0.019 0.000 2.255 32 V HA -0.117 4.003 4.120 0.000 0.000 0.243 32 V C 0.487 176.593 176.094 0.020 0.000 1.038 32 V CA 1.611 63.922 62.300 0.019 0.000 1.008 32 V CB -0.236 31.610 31.823 0.038 0.000 0.645 32 V HN 0.933 nan 8.190 nan 0.000 0.449 33 E N -0.559 119.660 120.200 0.031 0.000 7.199 33 E HA -0.114 4.236 4.350 0.000 0.000 0.263 33 E C -2.382 174.244 176.600 0.044 0.000 1.009 33 E CA -0.049 56.374 56.400 0.039 0.000 1.473 33 E CB -0.956 28.764 29.700 0.034 0.000 0.927 33 E HN 0.334 nan 8.360 nan 0.000 0.276 34 P HA 0.133 nan 4.420 nan 0.000 0.272 34 P C 0.149 177.473 177.300 0.039 0.000 1.243 34 P CA 0.071 63.210 63.100 0.065 0.000 0.803 34 P CB 0.613 32.426 31.700 0.189 0.000 0.974 35 R N -1.166 119.353 120.500 0.033 0.000 3.307 35 R HA 0.732 5.072 4.340 0.000 0.000 0.227 35 R C -1.001 175.282 176.300 -0.028 0.000 1.645 35 R CA -0.309 55.849 56.100 0.097 0.000 1.015 35 R CB 0.450 30.836 30.300 0.143 0.000 1.832 35 R HN 0.479 nan 8.270 nan 0.000 0.533 36 W N -1.414 119.935 121.300 0.081 0.000 3.137 36 W HA 0.695 5.355 4.660 0.000 0.000 0.324 36 W C -1.276 175.276 176.519 0.055 0.000 1.253 36 W CA -0.385 57.017 57.345 0.095 0.000 1.183 36 W CB 1.556 31.042 29.460 0.043 0.000 1.424 36 W HN 0.184 nan 8.180 nan 0.000 0.566 37 V N 2.132 122.223 119.914 0.294 0.000 3.301 37 V HA 0.541 4.661 4.120 0.000 0.000 0.291 37 V C -1.829 174.312 176.094 0.078 0.000 1.549 37 V CA -0.976 61.406 62.300 0.136 0.000 1.061 37 V CB 2.563 34.421 31.823 0.058 0.000 1.154 37 V HN 0.401 nan 8.190 nan 0.000 0.466 38 L N 2.252 123.488 121.223 0.022 0.000 2.393 38 L HA 0.857 5.197 4.340 0.000 0.000 0.260 38 L C -1.476 175.390 176.870 -0.007 0.000 1.002 38 L CA -0.344 54.487 54.840 -0.015 0.000 0.818 38 L CB 1.775 43.810 42.059 -0.040 0.000 1.369 38 L HN 0.797 nan 8.230 nan 0.000 0.412 39 I N 2.315 122.882 120.570 -0.005 0.000 3.176 39 I HA 0.644 4.814 4.170 0.000 0.000 0.311 39 I C -1.459 174.656 176.117 -0.004 0.000 1.373 39 I CA 0.172 61.469 61.300 -0.006 0.000 0.938 39 I CB 1.871 39.867 38.000 -0.007 0.000 1.322 39 I HN 0.835 nan 8.210 nan 0.000 0.499 40 D N 1.501 121.895 120.400 -0.009 0.000 10.643 40 D HA 0.272 4.912 4.640 0.000 0.000 0.329 40 D C -1.823 174.461 176.300 -0.026 0.000 3.152 40 D CA 0.782 54.774 54.000 -0.014 0.000 2.736 40 D CB -0.590 40.205 40.800 -0.008 0.000 1.245 40 D HN 1.238 nan 8.370 nan 0.000 0.951 41 A N 2.030 124.834 122.820 -0.026 0.000 2.610 41 A HA 0.577 4.897 4.320 0.000 0.000 0.291 41 A C 0.622 178.189 177.584 -0.028 0.000 1.086 41 A CA 0.189 52.208 52.037 -0.031 0.000 0.677 41 A CB 0.995 19.981 19.000 -0.023 0.000 1.278 41 A HN 0.545 nan 8.150 nan 0.000 0.414 42 E N -0.030 120.152 120.200 -0.030 0.000 2.482 42 E HA 0.186 4.536 4.350 0.000 0.000 0.200 42 E C 0.669 177.261 176.600 -0.013 0.000 1.147 42 E CA 0.735 57.121 56.400 -0.023 0.000 0.912 42 E CB -0.208 29.477 29.700 -0.024 0.000 0.938 42 E HN 0.888 nan 8.360 nan 0.000 0.519 43 G N 1.073 109.866 108.800 -0.012 0.000 5.084 43 G HA2 0.066 4.026 3.960 0.000 0.000 0.241 43 G HA3 0.066 4.026 3.960 0.000 0.000 0.241 43 G C -0.443 174.453 174.900 -0.007 0.000 0.918 43 G CA -0.588 44.508 45.100 -0.008 0.000 0.754 43 G HN -0.121 nan 8.290 nan 0.000 0.478 44 K N 0.779 121.176 120.400 -0.007 0.000 2.138 44 K HA 0.451 4.771 4.320 0.000 0.000 0.263 44 K C -0.386 176.213 176.600 -0.002 0.000 0.965 44 K CA -0.455 55.828 56.287 -0.005 0.000 0.868 44 K CB 1.856 34.352 32.500 -0.006 0.000 1.083 44 K HN 0.011 nan 8.250 nan 0.000 0.443 45 T N 3.933 118.486 114.554 -0.002 0.000 2.776 45 T HA 0.214 4.564 4.350 0.000 0.000 0.292 45 T C 0.743 175.443 174.700 -0.000 0.000 0.921 45 T CA -0.489 61.611 62.100 -0.001 0.000 1.038 45 T CB -0.398 68.468 68.868 -0.002 0.000 0.910 45 T HN 0.260 nan 8.240 nan 0.000 0.536 46 L N 2.658 123.883 121.223 0.003 0.000 2.573 46 L HA 0.155 4.495 4.340 0.000 0.000 0.290 46 L C 1.824 178.692 176.870 -0.003 0.000 1.247 46 L CA 0.444 55.286 54.840 0.003 0.000 0.876 46 L CB -0.641 41.424 42.059 0.010 0.000 1.123 46 L HN 0.888 nan 8.230 nan 0.000 0.505 47 G N 1.706 110.503 108.800 -0.005 0.000 4.825 47 G HA2 -0.370 3.590 3.960 0.000 0.000 0.224 47 G HA3 -0.370 3.590 3.960 0.000 0.000 0.224 47 G C 1.409 176.304 174.900 -0.009 0.000 1.356 47 G CA 0.409 45.503 45.100 -0.010 0.000 0.966 47 G HN 0.642 nan 8.290 nan 0.000 0.690 48 R N 0.152 120.647 120.500 -0.008 0.000 2.178 48 R HA -0.120 4.220 4.340 0.000 0.000 0.257 48 R C 2.574 178.870 176.300 -0.007 0.000 1.163 48 R CA 1.995 58.090 56.100 -0.007 0.000 0.981 48 R CB -0.555 29.741 30.300 -0.006 0.000 0.878 48 R HN 0.545 nan 8.270 nan 0.000 0.454 49 L N -0.832 120.387 121.223 -0.007 0.000 2.513 49 L HA 0.166 4.506 4.340 0.000 0.000 0.222 49 L C 2.298 179.163 176.870 -0.008 0.000 1.096 49 L CA 0.813 55.648 54.840 -0.008 0.000 0.857 49 L CB -0.383 41.672 42.059 -0.008 0.000 1.026 49 L HN 0.040 nan 8.230 nan 0.000 0.469 50 A N 0.096 122.912 122.820 -0.006 0.000 1.883 50 A HA -0.295 4.025 4.320 0.000 0.000 0.217 50 A C 2.482 180.062 177.584 -0.007 0.000 1.186 50 A CA 2.596 54.631 52.037 -0.004 0.000 0.624 50 A CB -1.264 17.734 19.000 -0.003 0.000 0.822 50 A HN 0.501 nan 8.150 nan 0.000 0.444 51 T N -1.650 112.900 114.554 -0.007 0.000 2.680 51 T HA -0.292 4.058 4.350 0.000 0.000 0.268 51 T C 1.757 176.451 174.700 -0.011 0.000 1.033 51 T CA 2.154 64.250 62.100 -0.007 0.000 1.152 51 T CB -0.400 68.464 68.868 -0.006 0.000 0.859 51 T HN 0.376 nan 8.240 nan 0.000 0.452 52 K N 0.752 121.144 120.400 -0.014 0.000 2.211 52 K HA 0.262 4.582 4.320 0.000 0.000 0.203 52 K C 2.116 178.698 176.600 -0.029 0.000 1.050 52 K CA 0.921 57.195 56.287 -0.021 0.000 0.945 52 K CB -0.461 32.026 32.500 -0.021 0.000 0.732 52 K HN 0.561 nan 8.250 nan 0.000 0.451 53 I N -0.004 120.551 120.570 -0.024 0.000 2.133 53 I HA -0.274 3.896 4.170 0.000 0.000 0.238 53 I C 2.285 178.381 176.117 -0.036 0.000 1.074 53 I CA 1.199 62.481 61.300 -0.030 0.000 1.342 53 I CB -0.528 37.462 38.000 -0.017 0.000 1.053 53 I HN 0.116 nan 8.210 nan 0.000 0.404 54 A N 0.824 123.631 122.820 -0.023 0.000 1.859 54 A HA -0.269 4.051 4.320 0.000 0.000 0.217 54 A C 2.368 179.930 177.584 -0.037 0.000 1.198 54 A CA 2.885 54.909 52.037 -0.022 0.000 0.629 54 A CB -1.451 17.546 19.000 -0.005 0.000 0.830 54 A HN 0.428 nan 8.150 nan 0.000 0.446 55 T N -0.542 113.994 114.554 -0.031 0.000 2.802 55 T HA -0.154 4.196 4.350 0.000 0.000 0.269 55 T C 1.535 176.194 174.700 -0.068 0.000 1.062 55 T CA 1.665 63.742 62.100 -0.038 0.000 1.133 55 T CB -0.207 68.648 68.868 -0.022 0.000 0.852 55 T HN 0.291 nan 8.240 nan 0.000 0.485 56 L N 0.110 121.291 121.223 -0.070 0.000 2.556 56 L HA 0.396 4.736 4.340 0.000 0.000 0.226 56 L C 1.683 178.498 176.870 -0.092 0.000 1.089 56 L CA 0.637 55.425 54.840 -0.087 0.000 0.864 56 L CB -0.382 41.612 42.059 -0.109 0.000 1.067 56 L HN 0.140 nan 8.230 nan 0.000 0.477 57 L N 0.291 121.461 121.223 -0.088 0.000 2.072 57 L HA -0.109 4.231 4.340 0.000 0.000 0.205 57 L C 2.442 179.241 176.870 -0.118 0.000 1.079 57 L CA 1.626 56.408 54.840 -0.096 0.000 0.752 57 L CB -0.706 41.304 42.059 -0.081 0.000 0.906 57 L HN 0.444 nan 8.230 nan 0.000 0.436 58 R N 0.279 120.702 120.500 -0.127 0.000 2.316 58 R HA -0.122 4.218 4.340 0.000 0.000 0.232 58 R C 1.303 177.410 176.300 -0.321 0.000 1.137 58 R CA 1.148 57.144 56.100 -0.174 0.000 1.012 58 R CB -0.329 29.880 30.300 -0.152 0.000 0.859 58 R HN 0.606 nan 8.270 nan 0.000 0.474 59 G N 0.940 109.587 108.800 -0.255 0.000 2.157 59 G HA2 -0.385 3.575 3.960 0.000 0.000 0.248 59 G HA3 -0.385 3.575 3.960 0.000 0.000 0.248 59 G C 0.675 175.326 174.900 -0.414 0.000 0.979 59 G CA 0.565 45.517 45.100 -0.247 0.000 0.650 59 G HN 0.465 nan 8.290 nan 0.000 0.529 60 K N 1.548 121.653 120.400 -0.492 0.000 2.071 60 K HA -0.280 4.040 4.320 0.000 0.000 0.217 60 K C 2.071 178.499 176.600 -0.287 0.000 1.054 60 K CA 2.720 58.687 56.287 -0.534 0.000 0.937 60 K CB -0.800 31.533 32.500 -0.278 0.000 0.719 60 K HN 0.905 nan 8.250 nan 0.000 0.454 61 H N -0.584 118.355 119.070 -0.218 0.000 2.560 61 H HA -0.004 4.552 4.556 0.000 0.000 0.283 61 H C -0.046 175.226 175.328 -0.094 0.000 1.028 61 H CA 0.587 56.564 56.048 -0.118 0.000 1.221 61 H CB -0.115 29.599 29.762 -0.080 0.000 1.363 61 H HN -0.021 nan 8.280 nan 0.000 0.594 62 R N 2.675 122.857 120.500 -0.531 0.000 2.210 62 R HA 0.137 4.477 4.340 0.000 0.000 0.338 62 R C -1.558 174.626 176.300 -0.193 0.000 1.062 62 R CA -2.191 53.645 56.100 -0.442 0.000 0.902 62 R CB 0.816 30.925 30.300 -0.317 0.000 1.050 62 R HN 0.227 nan 8.270 nan 0.000 0.461 63 P HA -0.192 nan 4.420 nan 0.000 0.212 63 P C -0.384 176.898 177.300 -0.029 0.000 1.174 63 P CA 1.101 64.219 63.100 0.029 0.000 0.934 63 P CB -0.088 31.635 31.700 0.039 0.000 0.791 64 D N 0.161 120.477 120.400 -0.140 0.000 2.950 64 D HA -0.085 4.555 4.640 0.000 0.000 0.265 64 D C -0.190 176.089 176.300 -0.034 0.000 1.405 64 D CA 1.003 54.866 54.000 -0.229 0.000 0.998 64 D CB -0.997 39.729 40.800 -0.123 0.000 1.154 64 D HN 0.334 nan 8.370 nan 0.000 0.586 65 W N 2.025 123.063 121.300 -0.436 0.000 3.439 65 W HA 0.300 4.960 4.660 0.000 0.000 0.323 65 W C -1.390 175.086 176.519 -0.072 0.000 1.174 65 W CA -0.765 56.477 57.345 -0.171 0.000 1.224 65 W CB 1.862 31.299 29.460 -0.038 0.000 1.348 65 W HN -0.060 nan 8.180 nan 0.000 0.498 66 T N 5.259 119.374 114.554 -0.732 0.000 3.313 66 T HA 0.126 4.476 4.350 0.000 0.000 0.333 66 T C -2.386 171.531 174.700 -1.305 0.000 0.904 66 T CA -0.912 60.664 62.100 -0.874 0.000 1.079 66 T CB 1.550 70.207 68.868 -0.352 0.000 1.017 66 T HN 0.127 nan 8.240 nan 0.000 0.471 67 P HA -0.024 nan 4.420 nan 0.000 0.198 67 P C 0.036 177.124 177.300 -0.352 0.000 1.238 67 P CA 0.944 63.471 63.100 -0.955 0.000 0.841 67 P CB -0.435 31.015 31.700 -0.417 0.000 1.579 68 N N -3.263 115.258 118.700 -0.299 0.000 1.921 68 N HA 0.005 4.745 4.740 0.000 0.000 0.237 68 N C -0.489 174.999 175.510 -0.037 0.000 1.352 68 N CA -0.202 52.778 53.050 -0.116 0.000 0.805 68 N CB 0.408 38.818 38.487 -0.128 0.000 1.159 68 N HN -0.002 nan 8.380 nan 0.000 0.473 69 V N 1.813 121.715 119.914 -0.021 0.000 2.284 69 V HA 0.693 4.813 4.120 0.000 0.000 0.260 69 V C -0.225 175.992 176.094 0.205 0.000 1.084 69 V CA -0.704 61.644 62.300 0.079 0.000 0.894 69 V CB -0.290 31.572 31.823 0.066 0.000 1.119 69 V HN 0.298 nan 8.190 nan 0.000 0.484 70 A N 9.366 132.265 122.820 0.132 0.000 2.535 70 A HA 0.430 4.750 4.320 0.000 0.000 0.290 70 A C 0.581 178.209 177.584 0.074 0.000 1.270 70 A CA 0.051 52.158 52.037 0.116 0.000 0.937 70 A CB -0.276 18.758 19.000 0.058 0.000 1.096 70 A HN 0.953 nan 8.150 nan 0.000 0.534 71 M N 1.984 121.628 119.600 0.074 0.000 2.330 71 M HA 0.897 5.377 4.480 0.000 0.000 0.218 71 M C 0.391 176.659 176.300 -0.053 0.000 0.801 71 M CA 0.135 55.445 55.300 0.016 0.000 1.764 71 M CB -0.223 32.388 32.600 0.019 0.000 1.138 71 M HN 1.192 nan 8.290 nan 0.000 0.873 72 G N -0.109 108.653 108.800 -0.065 0.000 2.347 72 G HA2 0.283 4.243 3.960 0.000 0.000 0.303 72 G HA3 0.283 4.243 3.960 0.000 0.000 0.303 72 G C -2.453 172.406 174.900 -0.068 0.000 1.481 72 G CA -0.730 44.301 45.100 -0.115 0.000 0.914 72 G HN 0.605 nan 8.290 nan 0.000 0.638 73 D N 0.512 120.857 120.400 -0.092 0.000 2.472 73 D HA 0.479 5.119 4.640 0.000 0.000 0.234 73 D C -0.007 176.237 176.300 -0.092 0.000 1.088 73 D CA -0.222 53.752 54.000 -0.042 0.000 0.882 73 D CB 0.413 41.196 40.800 -0.030 0.000 1.037 73 D HN 0.226 nan 8.370 nan 0.000 0.520 74 F N 1.535 121.214 119.950 -0.451 0.000 2.473 74 F HA -0.055 4.472 4.527 0.000 0.000 0.405 74 F C 0.812 176.499 175.800 -0.188 0.000 0.988 74 F CA 0.303 57.979 58.000 -0.540 0.000 1.096 74 F CB -0.004 38.129 39.000 -1.445 0.000 0.944 74 F HN 0.018 nan 8.300 nan 0.000 0.530 75 V N 5.240 125.140 119.914 -0.024 0.000 2.612 75 V HA 0.594 4.714 4.120 0.000 0.000 0.301 75 V C -0.056 176.083 176.094 0.074 0.000 1.046 75 V CA -0.748 61.569 62.300 0.028 0.000 0.946 75 V CB 1.977 33.786 31.823 -0.023 0.000 1.003 75 V HN 0.418 nan 8.190 nan 0.000 0.459 76 V N 3.794 123.739 119.914 0.052 0.000 2.864 76 V HA 0.639 4.759 4.120 0.000 0.000 0.314 76 V C -0.624 175.503 176.094 0.055 0.000 1.073 76 V CA -0.619 61.701 62.300 0.033 0.000 0.956 76 V CB 2.322 34.073 31.823 -0.120 0.000 1.023 76 V HN 0.538 nan 8.190 nan 0.000 0.435 77 V N 3.322 123.311 119.914 0.125 0.000 2.763 77 V HA 0.205 4.325 4.120 0.000 0.000 0.257 77 V C -0.047 176.155 176.094 0.180 0.000 0.906 77 V CA -0.359 62.008 62.300 0.113 0.000 0.894 77 V CB 1.380 33.255 31.823 0.087 0.000 1.052 77 V HN 0.796 nan 8.190 nan 0.000 0.491 78 V N 1.478 121.447 119.914 0.091 0.000 3.697 78 V HA 0.470 4.591 4.120 0.000 0.000 0.285 78 V C 0.858 176.809 176.094 -0.239 0.000 1.041 78 V CA -0.210 61.958 62.300 -0.221 0.000 1.045 78 V CB -0.041 31.663 31.823 -0.198 0.000 1.227 78 V HN 0.925 nan 8.190 nan 0.000 0.448 79 N N -0.192 118.290 118.700 -0.363 0.000 2.689 79 N HA -0.133 4.607 4.740 0.000 0.000 0.263 79 N C 0.046 175.490 175.510 -0.110 0.000 0.987 79 N CA 1.044 53.974 53.050 -0.199 0.000 0.782 79 N CB -1.268 37.147 38.487 -0.121 0.000 0.903 79 N HN 1.298 nan 8.380 nan 0.000 0.547 80 A N 0.758 123.521 122.820 -0.094 0.000 3.282 80 A HA 0.401 4.721 4.320 0.000 0.000 0.287 80 A C -0.067 177.527 177.584 0.017 0.000 1.366 80 A CA -0.227 51.810 52.037 0.000 0.000 1.069 80 A CB 0.014 19.059 19.000 0.075 0.000 1.109 80 A HN 0.436 nan 8.150 nan 0.000 0.638 81 D N -1.647 118.752 120.400 -0.000 0.000 2.717 81 D HA 0.191 4.831 4.640 0.000 0.000 0.223 81 D C 0.040 176.345 176.300 0.008 0.000 1.240 81 D CA -0.564 53.446 54.000 0.016 0.000 0.801 81 D CB 0.541 41.351 40.800 0.017 0.000 1.556 81 D HN 0.036 nan 8.370 nan 0.000 0.462 82 K N 0.247 120.659 120.400 0.019 0.000 3.349 82 K HA -0.174 4.146 4.320 0.000 0.000 0.310 82 K C -0.426 176.179 176.600 0.008 0.000 1.267 82 K CA 0.482 56.778 56.287 0.014 0.000 0.920 82 K CB -0.790 31.713 32.500 0.005 0.000 1.240 82 K HN 0.517 nan 8.250 nan 0.000 0.453 83 I N 3.254 123.829 120.570 0.008 0.000 2.574 83 I HA 0.001 4.171 4.170 0.000 0.000 0.291 83 I C 0.844 176.964 176.117 0.006 0.000 1.131 83 I CA 0.671 61.973 61.300 0.003 0.000 1.352 83 I CB -0.235 37.767 38.000 0.003 0.000 1.431 83 I HN 0.207 nan 8.210 nan 0.000 0.543 84 R N 4.658 125.160 120.500 0.003 0.000 2.278 84 R HA -0.156 4.184 4.340 0.000 0.000 0.246 84 R C 0.360 176.665 176.300 0.008 0.000 0.892 84 R CA 0.213 56.315 56.100 0.004 0.000 0.773 84 R CB -0.667 29.633 30.300 0.001 0.000 2.040 84 R HN 0.569 nan 8.270 nan 0.000 0.538 85 V N 2.030 121.951 119.914 0.012 0.000 2.428 85 V HA -0.029 4.091 4.120 0.000 0.000 0.297 85 V C 1.289 177.391 176.094 0.013 0.000 1.731 85 V CA 0.296 62.606 62.300 0.018 0.000 1.687 85 V CB -1.294 30.543 31.823 0.023 0.000 1.394 85 V HN 0.820 nan 8.190 nan 0.000 0.474 86 T N 0.995 115.554 114.554 0.009 0.000 7.087 86 T HA -0.267 4.083 4.350 0.000 0.000 0.579 86 T C 1.099 175.803 174.700 0.005 0.000 1.270 86 T CA 1.260 63.363 62.100 0.005 0.000 3.010 86 T CB -1.658 67.212 68.868 0.002 0.000 2.108 86 T HN 1.247 nan 8.240 nan 0.000 0.373 87 G N 0.617 109.419 108.800 0.004 0.000 3.223 87 G HA2 0.474 4.434 3.960 0.000 0.000 0.198 87 G HA3 0.474 4.434 3.960 0.000 0.000 0.198 87 G C 0.039 174.943 174.900 0.007 0.000 1.980 87 G CA 0.227 45.329 45.100 0.004 0.000 0.828 87 G HN 0.834 nan 8.290 nan 0.000 0.680 88 K N 1.264 121.668 120.400 0.006 0.000 2.142 88 K HA 0.325 4.645 4.320 0.000 0.000 0.250 88 K C 0.614 177.220 176.600 0.011 0.000 1.148 88 K CA -0.003 56.289 56.287 0.008 0.000 1.040 88 K CB 0.365 32.869 32.500 0.007 0.000 1.569 88 K HN 0.108 nan 8.250 nan 0.000 0.361 89 K N 1.953 122.363 120.400 0.016 0.000 2.403 89 K HA 0.127 4.447 4.320 0.000 0.000 0.199 89 K C 0.022 176.644 176.600 0.035 0.000 1.199 89 K CA -0.254 56.046 56.287 0.022 0.000 0.924 89 K CB -0.233 32.279 32.500 0.020 0.000 1.137 89 K HN 0.392 nan 8.250 nan 0.000 0.510 90 L N 3.835 125.077 121.223 0.032 0.000 2.640 90 L HA -0.107 4.233 4.340 0.000 0.000 0.280 90 L C 0.134 177.023 176.870 0.031 0.000 1.229 90 L CA 1.070 55.930 54.840 0.034 0.000 0.919 90 L CB -0.440 41.634 42.059 0.024 0.000 1.168 90 L HN 0.391 nan 8.230 nan 0.000 0.496 91 E N 2.790 123.012 120.200 0.036 0.000 2.365 91 E HA -0.315 4.035 4.350 0.000 0.000 0.237 91 E C 0.375 176.992 176.600 0.028 0.000 1.238 91 E CA 0.691 57.108 56.400 0.029 0.000 0.718 91 E CB -0.350 29.360 29.700 0.017 0.000 1.218 91 E HN 0.675 nan 8.360 nan 0.000 0.387 92 Q N -0.730 119.092 119.800 0.036 0.000 1.977 92 Q HA 0.117 4.457 4.340 0.000 0.000 0.214 92 Q C -0.612 175.408 176.000 0.033 0.000 0.740 92 Q CA 0.301 56.121 55.803 0.028 0.000 0.893 92 Q CB 0.867 29.616 28.738 0.019 0.000 1.203 92 Q HN 0.027 nan 8.270 nan 0.000 0.436 93 K N 0.945 121.375 120.400 0.050 0.000 2.376 93 K HA 0.498 4.818 4.320 0.000 0.000 0.257 93 K C -1.226 175.445 176.600 0.119 0.000 0.939 93 K CA -0.480 55.836 56.287 0.048 0.000 0.809 93 K CB 1.106 33.610 32.500 0.007 0.000 1.121 93 K HN 0.023 nan 8.250 nan 0.000 0.425 94 I N 3.538 124.174 120.570 0.109 0.000 2.676 94 I HA 0.434 4.604 4.170 0.000 0.000 0.309 94 I C -1.231 175.029 176.117 0.239 0.000 0.990 94 I CA -0.629 60.791 61.300 0.201 0.000 1.168 94 I CB 0.805 38.867 38.000 0.102 0.000 1.343 94 I HN 0.538 nan 8.210 nan 0.000 0.482 95 Y N 3.538 123.811 120.300 -0.045 0.000 2.353 95 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 95 Y C 0.364 176.240 175.900 -0.040 0.000 0.972 95 Y CA -1.439 56.621 58.100 -0.066 0.000 1.157 95 Y CB 0.919 39.298 38.460 -0.135 0.000 1.157 95 Y HN 0.493 nan 8.280 nan 0.000 0.495 96 T N 2.324 116.936 114.554 0.098 0.000 3.149 96 T HA 0.758 5.108 4.350 0.000 0.000 0.373 96 T C -0.198 174.537 174.700 0.058 0.000 1.364 96 T CA -0.727 61.411 62.100 0.063 0.000 1.110 96 T CB 0.442 69.330 68.868 0.032 0.000 1.127 96 T HN 0.717 nan 8.240 nan 0.000 0.576 97 R N 1.185 121.737 120.500 0.087 0.000 2.747 97 R HA 0.480 4.820 4.340 0.000 0.000 0.272 97 R C -1.852 174.563 176.300 0.191 0.000 1.032 97 R CA -1.047 55.111 56.100 0.097 0.000 0.896 97 R CB 1.130 31.486 30.300 0.092 0.000 1.253 97 R HN 0.385 nan 8.270 nan 0.000 0.461 98 Y N -0.084 120.218 120.300 0.003 0.000 2.837 98 Y HA -0.213 4.337 4.550 0.000 0.000 0.059 98 Y C -0.819 175.052 175.900 -0.048 0.000 2.038 98 Y CA 0.748 58.853 58.100 0.010 0.000 1.146 98 Y CB -0.745 37.750 38.460 0.059 0.000 1.814 98 Y HN 0.466 nan 8.280 nan 0.000 0.301 99 S N 3.672 119.375 115.700 0.005 0.000 2.531 99 S HA 0.555 5.025 4.470 0.000 0.000 0.279 99 S C 0.890 175.327 174.600 -0.273 0.000 1.305 99 S CA -0.020 58.106 58.200 -0.124 0.000 1.058 99 S CB 0.445 63.525 63.200 -0.200 0.000 0.899 99 S HN 1.200 nan 8.310 nan 0.000 0.493 100 G N 3.801 112.528 108.800 -0.122 0.000 2.353 100 G HA2 0.184 4.144 3.960 0.000 0.000 0.239 100 G HA3 0.184 4.144 3.960 0.000 0.000 0.239 100 G C 0.046 174.839 174.900 -0.179 0.000 1.295 100 G CA -0.139 44.929 45.100 -0.053 0.000 0.884 100 G HN 0.892 nan 8.290 nan 0.000 0.537 101 Y N 1.975 122.310 120.300 0.059 0.000 2.347 101 Y HA 0.093 4.643 4.550 0.000 0.000 0.294 101 Y C 0.818 176.735 175.900 0.029 0.000 1.117 101 Y CA 1.053 59.180 58.100 0.046 0.000 1.184 101 Y CB -0.880 37.611 38.460 0.053 0.000 1.047 101 Y HN 0.536 nan 8.280 nan 0.000 0.546 102 P HA 0.346 nan 4.420 nan 0.000 0.207 102 P C 1.011 178.346 177.300 0.057 0.000 1.169 102 P CA 1.487 64.645 63.100 0.096 0.000 0.900 102 P CB 0.345 32.097 31.700 0.086 0.000 0.747 103 G N -1.380 107.452 108.800 0.053 0.000 4.247 103 G HA2 0.400 4.360 3.960 0.000 0.000 0.231 103 G HA3 0.400 4.360 3.960 0.000 0.000 0.231 103 G C 0.068 174.986 174.900 0.030 0.000 1.079 103 G CA 0.381 45.499 45.100 0.030 0.000 0.850 103 G HN 0.651 nan 8.290 nan 0.000 0.435 104 G N 0.693 109.523 108.800 0.049 0.000 2.530 104 G HA2 0.673 4.633 3.960 0.000 0.000 0.316 104 G HA3 0.673 4.633 3.960 0.000 0.000 0.316 104 G C -0.170 174.767 174.900 0.062 0.000 1.298 104 G CA -0.559 44.566 45.100 0.042 0.000 0.948 104 G HN 0.668 nan 8.290 nan 0.000 0.486 105 L N -0.658 120.587 121.223 0.037 0.000 2.535 105 L HA 0.998 5.338 4.340 0.000 0.000 0.259 105 L C -0.351 176.514 176.870 -0.008 0.000 1.263 105 L CA -1.201 53.667 54.840 0.047 0.000 1.282 105 L CB 1.427 43.517 42.059 0.051 0.000 1.901 105 L HN 0.374 nan 8.230 nan 0.000 0.572 106 K N -0.924 119.473 120.400 -0.005 0.000 2.306 106 K HA 0.505 4.825 4.320 0.000 0.000 0.236 106 K C -0.467 176.126 176.600 -0.012 0.000 1.013 106 K CA -0.073 56.179 56.287 -0.058 0.000 0.857 106 K CB 2.022 34.434 32.500 -0.147 0.000 1.214 106 K HN 0.804 nan 8.250 nan 0.000 0.449 107 K N 1.069 121.440 120.400 -0.049 0.000 2.904 107 K HA 0.424 4.744 4.320 0.000 0.000 0.257 107 K C -0.538 175.971 176.600 -0.151 0.000 1.834 107 K CA -0.320 55.939 56.287 -0.047 0.000 1.045 107 K CB -0.274 32.202 32.500 -0.041 0.000 2.283 107 K HN 0.431 nan 8.250 nan 0.000 0.397 108 I N 3.844 124.287 120.570 -0.213 0.000 7.708 108 I HA -0.212 3.958 4.170 0.000 0.000 0.126 108 I C -2.549 173.200 176.117 -0.614 0.000 1.627 108 I CA -0.378 60.693 61.300 -0.381 0.000 2.318 108 I CB -0.588 37.136 38.000 -0.460 0.000 3.299 108 I HN 0.493 nan 8.210 nan 0.000 0.247 109 P HA 0.344 nan 4.420 nan 0.000 0.319 109 P C 0.811 178.128 177.300 0.029 0.000 1.291 109 P CA -0.593 62.485 63.100 -0.036 0.000 0.817 109 P CB 1.189 32.921 31.700 0.053 0.000 1.349 110 L N 0.062 121.430 121.223 0.242 0.000 2.120 110 L HA -0.279 4.061 4.340 0.000 0.000 0.248 110 L C 2.363 179.283 176.870 0.083 0.000 1.102 110 L CA 2.444 57.395 54.840 0.186 0.000 0.842 110 L CB -1.818 40.313 42.059 0.120 0.000 0.940 110 L HN 0.644 nan 8.230 nan 0.000 0.440 111 E N -0.919 119.307 120.200 0.043 0.000 2.312 111 E HA -0.297 4.053 4.350 0.000 0.000 0.209 111 E C 2.153 178.749 176.600 -0.006 0.000 1.047 111 E CA 2.014 58.424 56.400 0.017 0.000 0.840 111 E CB 0.100 29.804 29.700 0.006 0.000 0.738 111 E HN 0.275 nan 8.360 nan 0.000 0.478 112 K N -0.174 120.204 120.400 -0.036 0.000 2.157 112 K HA -0.042 4.278 4.320 0.000 0.000 0.207 112 K C 2.039 178.594 176.600 -0.075 0.000 1.030 112 K CA 0.774 57.020 56.287 -0.068 0.000 0.965 112 K CB -0.360 32.079 32.500 -0.102 0.000 0.877 112 K HN 0.098 nan 8.250 nan 0.000 0.460 113 M N 2.762 122.284 119.600 -0.129 0.000 2.065 113 M HA -0.154 4.326 4.480 0.000 0.000 0.259 113 M C 2.093 178.442 176.300 0.083 0.000 1.069 113 M CA 1.575 56.824 55.300 -0.086 0.000 1.110 113 M CB -1.131 31.275 32.600 -0.323 0.000 1.328 113 M HN 0.259 nan 8.290 nan 0.000 0.405 114 L N -0.083 121.228 121.223 0.146 0.000 2.103 114 L HA -0.115 4.225 4.340 0.000 0.000 0.215 114 L C 1.979 178.902 176.870 0.089 0.000 1.080 114 L CA 2.480 57.414 54.840 0.156 0.000 0.764 114 L CB -2.051 40.087 42.059 0.133 0.000 0.890 114 L HN 0.316 nan 8.230 nan 0.000 0.435 115 A N -2.121 120.725 122.820 0.043 0.000 2.423 115 A HA 0.372 4.692 4.320 0.000 0.000 0.246 115 A C 0.945 178.521 177.584 -0.013 0.000 1.278 115 A CA 0.445 52.493 52.037 0.017 0.000 0.903 115 A CB -0.301 18.701 19.000 0.004 0.000 0.997 115 A HN 0.449 nan 8.150 nan 0.000 0.510 116 T N -0.715 113.822 114.554 -0.028 0.000 2.879 116 T HA 0.477 4.827 4.350 0.000 0.000 0.290 116 T C -0.573 174.082 174.700 -0.075 0.000 0.993 116 T CA -0.182 61.834 62.100 -0.140 0.000 0.975 116 T CB 0.008 68.721 68.868 -0.259 0.000 0.981 116 T HN 0.543 nan 8.240 nan 0.000 0.439 117 H N 3.594 122.700 119.070 0.060 0.000 2.702 117 H HA -0.127 4.429 4.556 0.000 0.000 0.328 117 H C -1.894 173.473 175.328 0.066 0.000 1.111 117 H CA -0.060 56.026 56.048 0.064 0.000 1.109 117 H CB -0.593 29.214 29.762 0.076 0.000 1.606 117 H HN 0.501 nan 8.280 nan 0.000 0.399 118 P HA -0.265 nan 4.420 nan 0.000 0.215 118 P C 1.505 178.861 177.300 0.094 0.000 1.157 118 P CA 1.892 65.058 63.100 0.109 0.000 0.874 118 P CB 0.288 32.042 31.700 0.090 0.000 0.790 119 E N 0.448 120.711 120.200 0.105 0.000 2.019 119 E HA -0.262 4.088 4.350 0.000 0.000 0.208 119 E C 2.461 179.062 176.600 0.002 0.000 1.030 119 E CA 1.475 57.924 56.400 0.081 0.000 0.856 119 E CB -0.495 29.259 29.700 0.090 0.000 0.781 119 E HN -0.089 nan 8.360 nan 0.000 0.471 120 R N 0.210 120.695 120.500 -0.024 0.000 2.185 120 R HA -0.196 4.144 4.340 0.000 0.000 0.247 120 R C 2.149 178.134 176.300 -0.524 0.000 1.159 120 R CA 1.512 57.494 56.100 -0.198 0.000 0.988 120 R CB -0.346 29.927 30.300 -0.046 0.000 0.871 120 R HN 0.227 nan 8.270 nan 0.000 0.458 121 V N 0.967 120.803 119.914 -0.130 0.000 2.287 121 V HA -0.272 3.848 4.120 0.000 0.000 0.248 121 V C 2.128 178.265 176.094 0.072 0.000 1.053 121 V CA 1.716 64.066 62.300 0.082 0.000 1.027 121 V CB -0.314 31.604 31.823 0.160 0.000 0.646 121 V HN 0.265 nan 8.190 nan 0.000 0.447 122 L N -0.731 120.490 121.223 -0.002 0.000 2.202 122 L HA 0.042 4.383 4.340 0.000 0.000 0.205 122 L C 2.298 179.155 176.870 -0.021 0.000 1.083 122 L CA 1.353 56.204 54.840 0.017 0.000 0.790 122 L CB -0.846 41.227 42.059 0.023 0.000 0.942 122 L HN 0.316 nan 8.230 nan 0.000 0.452 123 E N -0.942 119.205 120.200 -0.088 0.000 2.396 123 E HA -0.239 4.111 4.350 0.000 0.000 0.200 123 E C 1.803 178.359 176.600 -0.073 0.000 1.023 123 E CA 0.615 56.964 56.400 -0.085 0.000 0.857 123 E CB 0.130 29.768 29.700 -0.103 0.000 0.775 123 E HN 0.543 nan 8.360 nan 0.000 0.525 124 H N -0.326 118.758 119.070 0.024 0.000 2.284 124 H HA -0.026 4.530 4.556 0.000 0.000 0.304 124 H C 2.093 177.380 175.328 -0.069 0.000 1.069 124 H CA 1.448 57.491 56.048 -0.009 0.000 1.327 124 H CB -0.710 29.044 29.762 -0.012 0.000 1.387 124 H HN 0.281 nan 8.280 nan 0.000 0.498 125 A N 0.943 123.792 122.820 0.048 0.000 2.032 125 A HA -0.148 4.172 4.320 0.000 0.000 0.221 125 A C 2.791 180.370 177.584 -0.008 0.000 1.165 125 A CA 1.857 53.881 52.037 -0.022 0.000 0.645 125 A CB -0.861 18.122 19.000 -0.029 0.000 0.807 125 A HN 0.211 nan 8.150 nan 0.000 0.453 126 V N -0.208 119.709 119.914 0.004 0.000 2.239 126 V HA -0.227 3.893 4.120 0.000 0.000 0.242 126 V C 2.282 178.372 176.094 -0.006 0.000 1.038 126 V CA 2.149 64.448 62.300 -0.001 0.000 1.002 126 V CB -0.771 31.053 31.823 0.001 0.000 0.641 126 V HN 0.512 nan 8.190 nan 0.000 0.449 127 K N 0.521 120.919 120.400 -0.004 0.000 2.286 127 K HA -0.152 4.168 4.320 0.000 0.000 0.203 127 K C 2.129 178.725 176.600 -0.007 0.000 1.045 127 K CA 1.206 57.484 56.287 -0.015 0.000 0.935 127 K CB -0.652 31.853 32.500 0.008 0.000 0.737 127 K HN 0.590 nan 8.250 nan 0.000 0.460 128 G N 1.871 110.670 108.800 -0.001 0.000 2.491 128 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 128 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 128 G C 1.422 176.311 174.900 -0.018 0.000 1.180 128 G CA 1.687 46.778 45.100 -0.015 0.000 0.774 128 G HN 0.291 nan 8.290 nan 0.000 0.562 129 M N -0.870 118.720 119.600 -0.016 0.000 2.473 129 M HA 0.508 4.988 4.480 0.000 0.000 0.230 129 M C 0.888 177.180 176.300 -0.013 0.000 1.226 129 M CA -0.106 55.186 55.300 -0.014 0.000 1.235 129 M CB -1.043 31.550 32.600 -0.011 0.000 1.162 129 M HN 0.047 nan 8.290 nan 0.000 0.486 130 L N 0.085 121.301 121.223 -0.011 0.000 0.602 130 L HA -0.214 4.126 4.340 0.000 0.000 0.356 130 L C -1.893 174.976 176.870 -0.002 0.000 1.022 130 L CA -0.388 54.447 54.840 -0.009 0.000 1.223 130 L CB -1.694 40.351 42.059 -0.024 0.000 0.024 130 L HN 0.386 nan 8.230 nan 0.000 0.098 131 P HA 0.236 nan 4.420 nan 0.000 0.290 131 P C -1.068 176.236 177.300 0.006 0.000 1.352 131 P CA 0.692 63.800 63.100 0.013 0.000 0.784 131 P CB 0.402 32.118 31.700 0.027 0.000 1.871 132 K N -2.481 117.926 120.400 0.012 0.000 2.870 132 K HA 0.444 4.764 4.320 0.000 0.000 0.290 132 K C -0.465 176.143 176.600 0.013 0.000 1.070 132 K CA 0.191 56.482 56.287 0.006 0.000 0.843 132 K CB 0.091 32.593 32.500 0.002 0.000 1.475 132 K HN 0.824 nan 8.250 nan 0.000 0.359 133 G N 1.111 109.915 108.800 0.008 0.000 2.787 133 G HA2 -0.141 3.819 3.960 0.000 0.000 0.685 133 G HA3 -0.141 3.819 3.960 0.000 0.000 0.685 133 G C -1.962 172.949 174.900 0.019 0.000 1.437 133 G CA -0.254 44.853 45.100 0.012 0.000 0.872 133 G HN 0.420 nan 8.290 nan 0.000 0.566 134 P HA -0.133 nan 4.420 nan 0.000 0.218 134 P C 2.132 179.451 177.300 0.032 0.000 1.147 134 P CA 1.456 64.571 63.100 0.025 0.000 0.827 134 P CB 0.025 31.736 31.700 0.018 0.000 0.778 135 L N -1.494 119.750 121.223 0.034 0.000 2.072 135 L HA 0.010 4.350 4.340 0.000 0.000 0.205 135 L C 2.658 179.556 176.870 0.047 0.000 1.079 135 L CA 2.174 57.040 54.840 0.043 0.000 0.752 135 L CB -2.070 40.023 42.059 0.056 0.000 0.906 135 L HN -0.026 nan 8.230 nan 0.000 0.436 136 G N -0.760 108.068 108.800 0.048 0.000 2.509 136 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 136 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 136 G C 1.791 176.748 174.900 0.095 0.000 1.124 136 G CA 0.377 45.510 45.100 0.054 0.000 0.776 136 G HN 0.263 nan 8.290 nan 0.000 0.547 137 R N -0.326 120.234 120.500 0.099 0.000 2.056 137 R HA 0.129 4.469 4.340 0.000 0.000 0.220 137 R C 2.569 178.976 176.300 0.178 0.000 1.187 137 R CA 0.640 56.855 56.100 0.191 0.000 0.932 137 R CB -0.561 29.814 30.300 0.125 0.000 0.821 137 R HN 0.192 nan 8.270 nan 0.000 0.449 138 R N 1.380 121.911 120.500 0.052 0.000 2.159 138 R HA -0.224 4.116 4.340 0.000 0.000 0.249 138 R C 2.285 178.498 176.300 -0.145 0.000 1.136 138 R CA 1.922 57.989 56.100 -0.053 0.000 0.951 138 R CB -0.623 29.650 30.300 -0.045 0.000 0.876 138 R HN 0.217 nan 8.270 nan 0.000 0.440 139 L N 0.195 121.369 121.223 -0.082 0.000 2.013 139 L HA -0.234 4.106 4.340 0.000 0.000 0.212 139 L C 2.608 179.383 176.870 -0.158 0.000 1.073 139 L CA 1.940 56.705 54.840 -0.126 0.000 0.753 139 L CB -0.994 41.038 42.059 -0.046 0.000 0.890 139 L HN 0.318 nan 8.230 nan 0.000 0.432 140 F N 1.387 121.266 119.950 -0.118 0.000 2.065 140 F HA -0.265 4.262 4.527 0.000 0.000 0.298 140 F C 2.473 178.193 175.800 -0.132 0.000 1.112 140 F CA 1.528 59.465 58.000 -0.105 0.000 1.212 140 F CB -0.685 38.274 39.000 -0.068 0.000 0.975 140 F HN -0.140 nan 8.300 nan 0.000 0.476 141 K N 1.177 120.564 120.400 -1.689 0.000 2.108 141 K HA -0.260 4.060 4.320 0.000 0.000 0.219 141 K C 0.843 176.928 176.600 -0.860 0.000 1.054 141 K CA 2.181 57.516 56.287 -1.585 0.000 0.945 141 K CB -1.289 30.730 32.500 -0.801 0.000 0.728 141 K HN 0.587 nan 8.250 nan 0.000 0.462 142 R N 1.893 121.988 120.500 -0.674 0.000 2.459 142 R HA 0.095 4.435 4.340 0.000 0.000 0.301 142 R C 0.110 176.254 176.300 -0.261 0.000 1.286 142 R CA 0.203 56.009 56.100 -0.490 0.000 1.046 142 R CB -0.348 29.456 30.300 -0.826 0.000 1.071 142 R HN 0.096 nan 8.270 nan 0.000 0.512 143 L N -1.427 119.717 121.223 -0.132 0.000 3.226 143 L HA 0.399 4.739 4.340 0.000 0.000 0.352 143 L C -0.810 176.090 176.870 0.050 0.000 1.312 143 L CA -1.341 53.493 54.840 -0.010 0.000 0.822 143 L CB -0.660 41.431 42.059 0.053 0.000 1.249 143 L HN 0.083 nan 8.230 nan 0.000 0.590 144 K N 1.486 121.922 120.400 0.060 0.000 2.591 144 K HA 0.486 4.806 4.320 0.000 0.000 0.280 144 K C 0.059 176.705 176.600 0.077 0.000 0.964 144 K CA 1.241 57.547 56.287 0.032 0.000 1.014 144 K CB 0.522 33.012 32.500 -0.015 0.000 0.877 144 K HN 0.459 nan 8.250 nan 0.000 0.502 145 V N 1.086 121.047 119.914 0.078 0.000 3.147 145 V HA 0.661 4.781 4.120 0.000 0.000 0.299 145 V C -0.575 175.793 176.094 0.457 0.000 1.302 145 V CA -0.683 61.790 62.300 0.288 0.000 1.015 145 V CB 1.115 33.035 31.823 0.161 0.000 1.086 145 V HN 1.013 nan 8.190 nan 0.000 0.437 146 Y N 0.134 120.452 120.300 0.030 0.000 1.736 146 Y HA 0.696 5.246 4.550 0.000 0.000 0.051 146 Y C 0.310 176.227 175.900 0.028 0.000 1.545 146 Y CA -0.331 57.788 58.100 0.032 0.000 1.543 146 Y CB 0.120 38.600 38.460 0.034 0.000 2.555 146 Y HN 1.858 nan 8.280 nan 0.000 0.158 147 A N 1.092 123.567 122.820 -0.576 0.000 2.290 147 A HA 0.436 4.756 4.320 0.000 0.000 0.223 147 A C 0.810 178.071 177.584 -0.539 0.000 2.814 147 A CA 0.438 52.198 52.037 -0.461 0.000 1.762 147 A CB -1.025 17.886 19.000 -0.149 0.000 0.323 147 A HN 1.319 nan 8.150 nan 0.000 0.708 148 G N 1.819 109.962 108.800 -1.095 0.000 2.866 148 G HA2 0.146 4.106 3.960 0.000 0.000 0.207 148 G HA3 0.146 4.106 3.960 0.000 0.000 0.207 148 G C -0.081 174.691 174.900 -0.212 0.000 1.402 148 G CA 1.467 46.323 45.100 -0.406 0.000 0.830 148 G HN 0.517 nan 8.290 nan 0.000 0.644 149 P HA 0.117 nan 4.420 nan 0.000 0.330 149 P C -0.817 176.587 177.300 0.174 0.000 1.436 149 P CA 0.418 63.454 63.100 -0.108 0.000 0.845 149 P CB -0.159 31.526 31.700 -0.024 0.000 2.027 150 D N -1.250 119.298 120.400 0.247 0.000 5.148 150 D HA -0.100 4.540 4.640 0.000 0.000 0.234 150 D C -0.084 176.419 176.300 0.338 0.000 1.348 150 D CA 0.577 54.739 54.000 0.270 0.000 1.228 150 D CB -1.693 39.199 40.800 0.153 0.000 0.664 150 D HN 0.588 nan 8.370 nan 0.000 0.328 151 H N 0.838 119.928 119.070 0.034 0.000 2.473 151 H HA 0.538 5.094 4.556 0.000 0.000 0.327 151 H C -2.358 172.813 175.328 -0.263 0.000 1.105 151 H CA -2.383 53.565 56.048 -0.167 0.000 1.280 151 H CB 0.712 30.357 29.762 -0.194 0.000 1.450 151 H HN 0.045 nan 8.280 nan 0.000 0.492 152 P HA 0.062 nan 4.420 nan 0.000 0.235 152 P C -0.907 176.238 177.300 -0.259 0.000 1.720 152 P CA 0.178 63.117 63.100 -0.269 0.000 1.003 152 P CB -0.965 30.650 31.700 -0.142 0.000 1.968 153 H N -2.775 116.155 119.070 -0.234 0.000 4.824 153 H HA 0.005 4.561 4.556 0.000 0.000 0.420 153 H C 0.018 175.149 175.328 -0.329 0.000 1.215 153 H CA -0.644 55.292 56.048 -0.187 0.000 1.287 153 H CB -1.790 27.951 29.762 -0.035 0.000 3.977 153 H HN 0.012 nan 8.280 nan 0.000 0.643 154 Q N 1.858 121.370 119.800 -0.480 0.000 4.116 154 Q HA -0.002 4.338 4.340 0.000 0.000 0.395 154 Q C -0.716 175.103 176.000 -0.302 0.000 1.060 154 Q CA 1.476 56.992 55.803 -0.479 0.000 1.343 154 Q CB -0.710 27.857 28.738 -0.286 0.000 1.049 154 Q HN 0.817 nan 8.270 nan 0.000 0.477 155 A N 5.914 128.543 122.820 -0.318 0.000 2.599 155 A HA 0.389 4.709 4.320 0.000 0.000 0.281 155 A C -0.527 176.537 177.584 -0.867 0.000 1.137 155 A CA -0.194 51.367 52.037 -0.793 0.000 0.767 155 A CB 0.931 19.091 19.000 -1.401 0.000 1.266 155 A HN 0.766 nan 8.150 nan 0.000 0.420 156 Q N 0.067 119.590 119.800 -0.461 0.000 3.072 156 Q HA -0.201 4.139 4.340 0.000 0.000 0.063 156 Q C 0.432 176.471 176.000 0.065 0.000 1.624 156 Q CA 1.389 57.079 55.803 -0.187 0.000 0.332 156 Q CB 0.011 28.616 28.738 -0.221 0.000 0.594 156 Q HN 1.137 nan 8.270 nan 0.000 0.321 157 R N 2.394 122.931 120.500 0.061 0.000 2.565 157 R HA 0.309 4.649 4.340 0.000 0.000 0.347 157 R C -2.174 174.152 176.300 0.043 0.000 1.010 157 R CA -0.658 55.474 56.100 0.052 0.000 1.126 157 R CB 0.253 30.578 30.300 0.041 0.000 1.331 157 R HN 0.223 nan 8.270 nan 0.000 0.552 158 P HA -0.175 nan 4.420 nan 0.000 0.212 158 P C -0.762 176.554 177.300 0.027 0.000 1.069 158 P CA 0.780 63.904 63.100 0.041 0.000 1.331 158 P CB -0.200 31.533 31.700 0.054 0.000 1.513 159 E N 3.115 123.324 120.200 0.014 0.000 2.376 159 E HA 0.077 4.427 4.350 0.000 0.000 0.266 159 E C -0.348 176.250 176.600 -0.003 0.000 1.009 159 E CA -0.221 56.180 56.400 0.002 0.000 0.902 159 E CB 0.373 30.072 29.700 -0.003 0.000 0.972 159 E HN -0.027 nan 8.360 nan 0.000 0.439 160 K N 4.850 125.243 120.400 -0.011 0.000 2.613 160 K HA 0.218 4.538 4.320 0.000 0.000 0.248 160 K C -0.805 175.783 176.600 -0.020 0.000 0.959 160 K CA -0.762 55.515 56.287 -0.017 0.000 0.855 160 K CB 1.019 33.504 32.500 -0.025 0.000 1.143 160 K HN 0.479 nan 8.250 nan 0.000 0.437 161 L N 0.000 121.214 121.223 -0.015 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 161 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502