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 3lor_1_D DATA FIRST_RESID 8 DATA SEQUENCE PLLELDVQEW VNHEGLSNED LRGKVVVVEV FQXLCPGCVN HGVPQAQKIH DATA SEQUENCE RXIDESQVQV IGLHSVFEHH DVXTPEALKV FIDEFGIKFP VAVDXPREGQ DATA SEQUENCE RIPSTXKKYR LEGTPSIILA DRKGRIRQVQ FGQVDDFVLG LLLGSLLSET 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.334 177.300 0.057 0.000 1.155 8 P CA 0.000 63.139 63.100 0.065 0.000 0.800 8 P CB 0.000 31.758 31.700 0.097 0.000 0.726 9 L N 2.314 123.575 121.223 0.063 0.000 2.410 9 L HA 0.251 4.591 4.340 0.000 0.000 0.273 9 L C 0.201 177.125 176.870 0.090 0.000 1.152 9 L CA -0.341 54.533 54.840 0.057 0.000 0.855 9 L CB 0.319 42.409 42.059 0.051 0.000 1.129 9 L HN 0.523 nan 8.230 nan 0.000 0.463 10 L N 5.182 126.441 121.223 0.060 0.000 2.462 10 L HA 0.229 4.569 4.340 0.000 0.000 0.272 10 L C -0.043 176.907 176.870 0.133 0.000 1.166 10 L CA 0.811 55.697 54.840 0.077 0.000 0.880 10 L CB 0.091 42.154 42.059 0.006 0.000 1.142 10 L HN 0.605 nan 8.230 nan 0.000 0.473 11 E N 5.595 125.929 120.200 0.223 0.000 2.278 11 E HA 0.368 4.718 4.350 0.000 0.000 0.272 11 E C -1.754 174.968 176.600 0.204 0.000 0.890 11 E CA -0.563 55.943 56.400 0.176 0.000 0.770 11 E CB 1.598 31.376 29.700 0.129 0.000 1.212 11 E HN 0.628 nan 8.360 nan 0.000 0.415 12 L N 2.874 124.190 121.223 0.154 0.000 2.334 12 L HA 0.411 4.751 4.340 0.000 0.000 0.276 12 L C -0.551 176.348 176.870 0.047 0.000 1.014 12 L CA -0.976 53.937 54.840 0.121 0.000 0.815 12 L CB 1.609 43.733 42.059 0.108 0.000 1.268 12 L HN 0.340 nan 8.230 nan 0.000 0.428 13 D N 3.300 123.701 120.400 0.001 0.000 2.428 13 D HA 0.285 4.925 4.640 0.000 0.000 0.221 13 D C -0.541 175.709 176.300 -0.083 0.000 1.123 13 D CA -0.035 53.944 54.000 -0.035 0.000 0.869 13 D CB 1.740 42.513 40.800 -0.046 0.000 1.032 13 D HN -0.012 nan 8.370 nan 0.000 0.506 14 V N 2.934 122.781 119.914 -0.111 0.000 2.378 14 V HA 0.115 4.235 4.120 0.000 0.000 0.288 14 V C 1.467 177.465 176.094 -0.159 0.000 1.016 14 V CA -0.646 61.519 62.300 -0.225 0.000 0.840 14 V CB 1.860 33.433 31.823 -0.417 0.000 0.994 14 V HN 0.454 nan 8.190 nan 0.000 0.431 15 Q N 4.056 123.771 119.800 -0.142 0.000 2.020 15 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 15 Q C 0.392 176.342 176.000 -0.082 0.000 0.982 15 Q CA 1.795 57.546 55.803 -0.088 0.000 0.838 15 Q CB 0.409 29.106 28.738 -0.068 0.000 0.899 15 Q HN 0.919 nan 8.270 nan 0.000 0.423 16 E N -2.072 118.045 120.200 -0.138 0.000 2.390 16 E HA 0.254 4.604 4.350 0.000 0.000 0.280 16 E C -1.804 174.703 176.600 -0.155 0.000 0.992 16 E CA -0.869 55.483 56.400 -0.079 0.000 0.790 16 E CB 0.070 29.780 29.700 0.016 0.000 1.248 16 E HN 0.124 nan 8.360 nan 0.000 0.447 17 W N 2.030 123.373 121.300 0.072 0.000 2.308 17 W HA 0.343 5.002 4.660 -0.000 0.000 0.311 17 W C 0.854 177.423 176.519 0.084 0.000 1.088 17 W CA -0.562 56.838 57.345 0.090 0.000 1.309 17 W CB 1.466 30.991 29.460 0.108 0.000 1.229 17 W HN 0.394 nan 8.180 nan 0.000 0.427 18 V N 2.561 122.637 119.914 0.269 0.000 2.307 18 V HA -0.288 3.832 4.120 0.000 0.000 0.245 18 V C 1.771 177.971 176.094 0.175 0.000 1.045 18 V CA 2.141 64.552 62.300 0.184 0.000 1.024 18 V CB -0.340 31.567 31.823 0.139 0.000 0.651 18 V HN 0.731 nan 8.190 nan 0.000 0.449 19 N N -1.475 117.349 118.700 0.208 0.000 2.200 19 N HA 0.062 4.802 4.740 0.000 0.000 0.224 19 N C 0.058 175.681 175.510 0.187 0.000 1.179 19 N CA -0.081 53.062 53.050 0.154 0.000 0.877 19 N CB 0.229 38.782 38.487 0.111 0.000 1.072 19 N HN 0.597 nan 8.380 nan 0.000 0.519 20 H N -0.734 118.398 119.070 0.103 0.000 3.037 20 H HA 0.389 4.945 4.556 0.000 0.000 0.355 20 H C -0.947 174.369 175.328 -0.021 0.000 1.263 20 H CA 0.002 56.062 56.048 0.020 0.000 1.129 20 H CB 1.886 31.636 29.762 -0.021 0.000 1.861 20 H HN 0.190 nan 8.280 nan 0.000 0.546 21 E N 0.348 120.455 120.200 -0.155 0.000 2.409 21 E HA 0.414 4.764 4.350 0.000 0.000 0.257 21 E C 0.619 177.093 176.600 -0.211 0.000 1.150 21 E CA -0.046 56.291 56.400 -0.105 0.000 0.942 21 E CB 0.076 29.681 29.700 -0.159 0.000 0.979 21 E HN 0.703 nan 8.360 nan 0.000 0.447 22 G N -0.475 108.147 108.800 -0.297 0.000 2.544 22 G HA2 0.450 4.410 3.960 0.000 0.000 0.242 22 G HA3 0.450 4.410 3.960 0.000 0.000 0.242 22 G C -0.095 174.483 174.900 -0.536 0.000 1.247 22 G CA -0.475 44.227 45.100 -0.663 0.000 0.840 22 G HN 0.546 nan 8.290 nan 0.000 0.578 23 L N 2.270 123.077 121.223 -0.694 0.000 2.262 23 L HA 0.294 4.634 4.340 0.000 0.000 0.288 23 L C 0.918 177.758 176.870 -0.049 0.000 1.035 23 L CA -0.693 53.951 54.840 -0.326 0.000 0.820 23 L CB 1.160 42.996 42.059 -0.373 0.000 1.204 23 L HN 0.657 nan 8.230 nan 0.000 0.424 24 S N 1.385 117.069 115.700 -0.027 0.000 2.624 24 S HA 0.203 4.673 4.470 0.000 0.000 0.263 24 S C 0.928 175.546 174.600 0.030 0.000 1.287 24 S CA -0.796 57.419 58.200 0.024 0.000 0.990 24 S CB 1.043 64.251 63.200 0.014 0.000 0.950 24 S HN 0.562 nan 8.310 nan 0.000 0.561 25 N N 1.195 119.921 118.700 0.043 0.000 2.223 25 N HA -0.100 4.640 4.740 0.000 0.000 0.185 25 N C 1.482 177.005 175.510 0.023 0.000 1.016 25 N CA 1.003 54.076 53.050 0.038 0.000 0.863 25 N CB -0.365 38.146 38.487 0.040 0.000 0.983 25 N HN 0.634 nan 8.380 nan 0.000 0.429 26 E N 0.705 120.916 120.200 0.018 0.000 2.110 26 E HA -0.148 4.202 4.350 0.000 0.000 0.193 26 E C 1.711 178.314 176.600 0.005 0.000 0.988 26 E CA 1.377 57.784 56.400 0.011 0.000 0.804 26 E CB -0.641 29.064 29.700 0.010 0.000 0.745 26 E HN 0.658 nan 8.360 nan 0.000 0.458 27 D N 1.472 121.871 120.400 -0.002 0.000 2.117 27 D HA -0.061 4.579 4.640 0.000 0.000 0.197 27 D C 2.200 178.496 176.300 -0.007 0.000 0.987 27 D CA 1.107 55.100 54.000 -0.011 0.000 0.829 27 D CB -0.471 40.308 40.800 -0.035 0.000 0.961 27 D HN 0.010 nan 8.370 nan 0.000 0.460 28 L N -0.010 121.214 121.223 0.001 0.000 2.093 28 L HA 0.077 4.417 4.340 0.000 0.000 0.208 28 L C 2.506 179.381 176.870 0.009 0.000 1.085 28 L CA 0.867 55.712 54.840 0.009 0.000 0.755 28 L CB -1.070 41.004 42.059 0.025 0.000 0.904 28 L HN 0.510 nan 8.230 nan 0.000 0.435 29 R N 0.514 121.020 120.500 0.010 0.000 2.570 29 R HA 0.342 4.682 4.340 0.000 0.000 0.277 29 R C 1.268 177.571 176.300 0.005 0.000 1.039 29 R CA 0.566 56.671 56.100 0.009 0.000 1.065 29 R CB -1.001 29.305 30.300 0.011 0.000 0.964 29 R HN 0.505 nan 8.270 nan 0.000 0.428 30 G N 0.328 109.131 108.800 0.004 0.000 2.159 30 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 30 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 30 G C 0.133 175.033 174.900 -0.001 0.000 0.977 30 G CA 0.751 45.852 45.100 0.002 0.000 0.652 30 G HN 0.810 nan 8.290 nan 0.000 0.531 31 K N -0.563 119.836 120.400 -0.001 0.000 2.385 31 K HA 0.688 5.008 4.320 0.000 0.000 0.248 31 K C 0.170 176.766 176.600 -0.006 0.000 0.955 31 K CA -0.830 55.455 56.287 -0.003 0.000 0.816 31 K CB 2.795 35.294 32.500 -0.002 0.000 1.250 31 K HN 0.064 nan 8.250 nan 0.000 0.434 32 V N 2.277 122.185 119.914 -0.010 0.000 2.649 32 V HA 0.284 4.404 4.120 0.000 0.000 0.292 32 V C -0.337 175.747 176.094 -0.016 0.000 1.055 32 V CA -0.641 61.650 62.300 -0.015 0.000 1.023 32 V CB 1.343 33.155 31.823 -0.020 0.000 0.992 32 V HN 0.406 nan 8.190 nan 0.000 0.480 33 V N 4.752 124.654 119.914 -0.019 0.000 2.540 33 V HA 0.488 4.608 4.120 0.000 0.000 0.302 33 V C -0.368 175.706 176.094 -0.034 0.000 1.035 33 V CA -0.565 61.724 62.300 -0.020 0.000 0.873 33 V CB 2.118 33.938 31.823 -0.005 0.000 0.992 33 V HN 0.589 nan 8.190 nan 0.000 0.428 34 V N 5.345 125.231 119.914 -0.047 0.000 2.409 34 V HA 0.472 4.592 4.120 0.000 0.000 0.291 34 V C -0.382 175.673 176.094 -0.066 0.000 1.020 34 V CA -0.531 61.730 62.300 -0.064 0.000 0.848 34 V CB 2.019 33.789 31.823 -0.087 0.000 0.990 34 V HN 0.613 nan 8.190 nan 0.000 0.430 35 V N 4.161 124.052 119.914 -0.039 0.000 2.357 35 V HA 0.434 4.554 4.120 0.000 0.000 0.284 35 V C -0.145 175.958 176.094 0.015 0.000 1.018 35 V CA -0.654 61.645 62.300 -0.002 0.000 0.841 35 V CB 1.692 33.526 31.823 0.018 0.000 0.991 35 V HN 0.924 nan 8.190 nan 0.000 0.437 36 E N 4.415 124.636 120.200 0.035 0.000 2.081 36 E HA 0.460 4.810 4.350 0.000 0.000 0.276 36 E C -1.026 175.734 176.600 0.267 0.000 0.950 36 E CA -0.270 56.184 56.400 0.090 0.000 0.776 36 E CB 1.428 31.131 29.700 0.005 0.000 1.094 36 E HN 0.453 nan 8.360 nan 0.000 0.402 37 V N 7.241 127.296 119.914 0.235 0.000 2.350 37 V HA 0.504 4.625 4.120 0.000 0.000 0.276 37 V C -0.345 175.943 176.094 0.323 0.000 1.028 37 V CA -0.552 61.898 62.300 0.250 0.000 0.860 37 V CB -0.485 31.433 31.823 0.158 0.000 0.990 37 V HN 0.593 nan 8.190 nan 0.000 0.453 38 F N 2.320 122.351 119.950 0.134 0.000 2.643 38 F HA 0.930 5.457 4.527 0.000 0.000 0.314 38 F C -0.298 175.610 175.800 0.180 0.000 1.096 38 F CA -0.749 57.328 58.000 0.129 0.000 0.953 38 F CB 1.482 40.535 39.000 0.088 0.000 1.345 38 F HN 0.506 nan 8.300 nan 0.000 0.468 42 C N 0.918 120.217 119.300 -0.002 0.000 2.273 42 C HA 0.570 5.030 4.460 0.000 0.000 0.328 42 C C -0.735 174.295 174.990 0.066 0.000 1.275 42 C CA -1.375 57.670 59.018 0.045 0.000 1.704 42 C CB 1.090 28.879 27.740 0.082 0.000 2.326 42 C HN 0.225 nan 8.230 nan 0.000 0.517 43 P HA 0.017 nan 4.420 nan 0.000 0.216 43 P C 1.609 178.975 177.300 0.111 0.000 1.153 43 P CA 2.072 65.225 63.100 0.088 0.000 0.848 43 P CB -0.025 31.726 31.700 0.085 0.000 0.787 44 G N -0.581 108.286 108.800 0.111 0.000 2.418 44 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 44 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 44 G C 1.580 176.553 174.900 0.121 0.000 1.158 44 G CA 1.031 46.203 45.100 0.121 0.000 0.771 44 G HN 0.237 nan 8.290 nan 0.000 0.545 45 C N -0.256 119.108 119.300 0.106 0.000 2.432 45 C HA 0.013 4.473 4.460 0.000 0.000 0.277 45 C C 3.016 178.059 174.990 0.089 0.000 1.249 45 C CA 0.579 59.661 59.018 0.108 0.000 1.725 45 C CB -1.021 26.817 27.740 0.163 0.000 2.028 45 C HN 0.268 nan 8.230 nan 0.000 0.477 46 V N 2.324 122.292 119.914 0.090 0.000 2.307 46 V HA -0.184 3.936 4.120 0.000 0.000 0.245 46 V C 2.205 178.367 176.094 0.113 0.000 1.045 46 V CA 2.060 64.416 62.300 0.094 0.000 1.024 46 V CB -0.617 31.270 31.823 0.107 0.000 0.651 46 V HN 0.566 nan 8.190 nan 0.000 0.449 47 N N -1.199 117.544 118.700 0.072 0.000 2.244 47 N HA -0.122 4.618 4.740 0.000 0.000 0.183 47 N C 1.497 176.841 175.510 -0.276 0.000 1.016 47 N CA 1.513 54.517 53.050 -0.076 0.000 0.866 47 N CB -0.097 38.340 38.487 -0.082 0.000 0.980 47 N HN 0.616 nan 8.380 nan 0.000 0.430 48 H N -1.696 117.403 119.070 0.049 0.000 1.837 48 H HA 0.186 4.742 4.556 0.000 0.000 0.168 48 H C 1.881 177.222 175.328 0.021 0.000 0.966 48 H CA 0.605 56.670 56.048 0.029 0.000 1.037 48 H CB -0.365 29.403 29.762 0.010 0.000 1.008 48 H HN 0.153 nan 8.280 nan 0.000 0.340 49 G N 1.113 110.005 108.800 0.153 0.000 2.418 49 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 49 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 49 G C 1.656 176.580 174.900 0.040 0.000 1.158 49 G CA 1.336 46.480 45.100 0.074 0.000 0.771 49 G HN 0.181 nan 8.290 nan 0.000 0.545 50 V N 1.938 121.866 119.914 0.023 0.000 2.358 50 V HA -0.085 4.035 4.120 0.000 0.000 0.246 50 V C 0.258 176.398 176.094 0.077 0.000 1.047 50 V CA 2.071 64.373 62.300 0.003 0.000 1.035 50 V CB -0.874 30.907 31.823 -0.070 0.000 0.658 50 V HN 0.284 nan 8.190 nan 0.000 0.452 51 P HA -0.190 nan 4.420 nan 0.000 0.217 51 P C 1.747 179.093 177.300 0.076 0.000 1.150 51 P CA 1.426 64.574 63.100 0.079 0.000 0.832 51 P CB -0.025 31.705 31.700 0.049 0.000 0.787 52 Q N -0.176 119.663 119.800 0.065 0.000 2.084 52 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 52 Q C 1.986 178.009 176.000 0.038 0.000 0.978 52 Q CA 1.858 57.692 55.803 0.053 0.000 0.844 52 Q CB -0.658 28.111 28.738 0.052 0.000 0.898 52 Q HN 0.082 nan 8.270 nan 0.000 0.426 53 A N 0.604 123.438 122.820 0.025 0.000 1.933 53 A HA -0.228 4.092 4.320 0.000 0.000 0.218 53 A C 1.954 179.580 177.584 0.070 0.000 1.175 53 A CA 1.566 53.574 52.037 -0.048 0.000 0.628 53 A CB -0.518 18.381 19.000 -0.167 0.000 0.814 53 A HN 0.549 nan 8.150 nan 0.000 0.444 54 Q N -0.689 119.248 119.800 0.229 0.000 2.124 54 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 54 Q C 2.161 178.281 176.000 0.201 0.000 0.977 54 Q CA 1.721 57.709 55.803 0.307 0.000 0.850 54 Q CB -0.185 28.683 28.738 0.217 0.000 0.901 54 Q HN 0.761 nan 8.270 nan 0.000 0.429 55 K N 1.110 121.579 120.400 0.116 0.000 2.057 55 K HA -0.161 4.159 4.320 0.000 0.000 0.207 55 K C 1.874 178.510 176.600 0.060 0.000 1.049 55 K CA 1.185 57.516 56.287 0.074 0.000 0.931 55 K CB -0.093 32.437 32.500 0.051 0.000 0.714 55 K HN 0.113 nan 8.250 nan 0.000 0.440 56 I N 0.383 120.985 120.570 0.053 0.000 2.226 56 I HA -0.266 3.904 4.170 0.000 0.000 0.245 56 I C 2.501 178.653 176.117 0.058 0.000 1.100 56 I CA 1.584 62.902 61.300 0.030 0.000 1.374 56 I CB -0.420 37.577 38.000 -0.005 0.000 1.057 56 I HN 0.365 nan 8.210 nan 0.000 0.413 57 H N 1.338 120.415 119.070 0.011 0.000 2.353 57 H HA 0.009 4.565 4.556 -0.000 0.000 0.300 57 H C 1.439 176.799 175.328 0.053 0.000 1.090 57 H CA 1.151 57.228 56.048 0.048 0.000 1.327 57 H CB 0.094 29.953 29.762 0.161 0.000 1.383 57 H HN 0.118 nan 8.280 nan 0.000 0.508 61 D N 3.726 124.101 120.400 -0.041 0.000 2.399 61 D HA 0.047 4.687 4.640 0.000 0.000 0.241 61 D C 1.047 177.335 176.300 -0.019 0.000 1.133 61 D CA 0.364 54.340 54.000 -0.040 0.000 0.890 61 D CB 1.238 42.022 40.800 -0.027 0.000 1.201 61 D HN 0.608 nan 8.370 nan 0.000 0.432 62 E N 0.563 120.759 120.200 -0.007 0.000 2.204 62 E HA -0.183 4.167 4.350 0.000 0.000 0.195 62 E C 1.704 178.311 176.600 0.012 0.000 0.990 62 E CA 0.975 57.390 56.400 0.024 0.000 0.821 62 E CB 0.077 29.808 29.700 0.052 0.000 0.750 62 E HN 0.574 nan 8.360 nan 0.000 0.477 63 S N -0.234 115.469 115.700 0.005 0.000 2.469 63 S HA -0.140 4.330 4.470 0.000 0.000 0.238 63 S C 1.675 176.274 174.600 -0.001 0.000 0.998 63 S CA 0.724 58.925 58.200 0.002 0.000 0.957 63 S CB 0.104 63.304 63.200 0.000 0.000 0.764 63 S HN 0.146 nan 8.310 nan 0.000 0.514 64 Q N 0.118 119.916 119.800 -0.004 0.000 2.514 64 Q HA 0.423 4.763 4.340 0.000 0.000 0.208 64 Q C 0.075 176.072 176.000 -0.006 0.000 0.938 64 Q CA 0.612 56.412 55.803 -0.006 0.000 0.892 64 Q CB 0.291 29.023 28.738 -0.009 0.000 1.050 64 Q HN 0.441 nan 8.270 nan 0.000 0.595 65 V N 1.984 121.896 119.914 -0.003 0.000 2.540 65 V HA 0.315 4.435 4.120 0.000 0.000 0.302 65 V C -0.758 175.342 176.094 0.010 0.000 1.035 65 V CA -0.732 61.566 62.300 -0.004 0.000 0.873 65 V CB 1.844 33.661 31.823 -0.010 0.000 0.992 65 V HN 0.137 nan 8.190 nan 0.000 0.428 66 Q N 3.567 123.368 119.800 0.001 0.000 2.325 66 Q HA 0.565 4.905 4.340 0.000 0.000 0.262 66 Q C -1.145 174.839 176.000 -0.026 0.000 0.968 66 Q CA -0.209 55.597 55.803 0.005 0.000 0.877 66 Q CB 1.787 30.522 28.738 -0.006 0.000 1.253 66 Q HN 0.574 nan 8.270 nan 0.000 0.448 67 V N 6.130 126.015 119.914 -0.048 0.000 2.465 67 V HA 0.474 4.594 4.120 0.000 0.000 0.279 67 V C 0.023 175.992 176.094 -0.208 0.000 1.045 67 V CA -0.415 61.758 62.300 -0.212 0.000 0.938 67 V CB 1.128 32.717 31.823 -0.391 0.000 0.986 67 V HN 0.766 nan 8.190 nan 0.000 0.467 68 I N 3.411 123.882 120.570 -0.166 0.000 2.466 68 I HA 0.549 4.719 4.170 0.000 0.000 0.289 68 I C 0.540 176.722 176.117 0.108 0.000 1.026 68 I CA -0.419 60.923 61.300 0.070 0.000 1.078 68 I CB 2.104 40.195 38.000 0.151 0.000 1.249 68 I HN 0.723 nan 8.210 nan 0.000 0.429 69 G N 6.061 115.096 108.800 0.393 0.000 2.332 69 G HA2 0.592 4.552 3.960 0.000 0.000 0.310 69 G HA3 0.592 4.552 3.960 0.000 0.000 0.310 69 G C -1.372 173.799 174.900 0.451 0.000 1.123 69 G CA -0.329 45.105 45.100 0.558 0.000 0.873 69 G HN 0.418 nan 8.290 nan 0.000 0.460 70 L N 2.254 123.712 121.223 0.391 0.000 2.343 70 L HA 0.507 4.847 4.340 0.000 0.000 0.278 70 L C -0.766 176.072 176.870 -0.053 0.000 0.996 70 L CA -1.050 53.876 54.840 0.143 0.000 0.831 70 L CB 1.585 43.696 42.059 0.086 0.000 1.232 70 L HN 0.590 nan 8.230 nan 0.000 0.413 71 H N 3.015 121.891 119.070 -0.324 0.000 2.723 71 H HA 0.536 5.092 4.556 -0.000 0.000 0.294 71 H C -0.888 174.240 175.328 -0.334 0.000 1.079 71 H CA -0.028 55.653 56.048 -0.613 0.000 1.411 71 H CB 0.934 30.385 29.762 -0.518 0.000 1.439 71 H HN 0.604 nan 8.280 nan 0.000 0.474 72 S N 5.207 120.641 115.700 -0.444 0.000 2.399 72 S HA 0.224 4.694 4.470 0.000 0.000 0.215 72 S C -0.824 173.607 174.600 -0.283 0.000 1.456 72 S CA -0.691 57.353 58.200 -0.261 0.000 1.199 72 S CB 0.237 63.400 63.200 -0.063 0.000 1.063 72 S HN 0.398 nan 8.310 nan 0.000 0.476 73 V N 5.465 125.122 119.914 -0.429 0.000 2.408 73 V HA 0.233 4.353 4.120 0.000 0.000 0.267 73 V C 0.524 176.425 176.094 -0.321 0.000 1.047 73 V CA -0.114 61.886 62.300 -0.499 0.000 0.937 73 V CB -0.214 31.272 31.823 -0.561 0.000 0.999 73 V HN 0.893 nan 8.190 nan 0.000 0.472 74 F N 2.218 121.960 119.950 -0.347 0.000 2.704 74 F HA 0.499 5.026 4.527 -0.000 0.000 0.304 74 F C 0.606 176.246 175.800 -0.267 0.000 1.094 74 F CA -0.468 57.406 58.000 -0.211 0.000 1.275 74 F CB 0.229 39.173 39.000 -0.094 0.000 1.073 74 F HN 0.516 nan 8.300 nan 0.000 0.586 75 E N -1.159 118.538 120.200 -0.838 0.000 2.429 75 E HA 0.255 4.605 4.350 0.000 0.000 0.276 75 E C -0.691 175.566 176.600 -0.572 0.000 0.953 75 E CA -0.894 55.132 56.400 -0.623 0.000 0.787 75 E CB 0.590 29.905 29.700 -0.642 0.000 1.307 75 E HN 0.170 nan 8.360 nan 0.000 0.458 76 H N 0.832 119.789 119.070 -0.187 0.000 2.770 76 H HA -0.148 4.408 4.556 -0.000 0.000 0.309 76 H C 0.585 175.838 175.328 -0.125 0.000 1.206 76 H CA 1.159 57.132 56.048 -0.125 0.000 1.147 76 H CB -2.037 27.624 29.762 -0.168 0.000 1.422 76 H HN 0.633 nan 8.280 nan 0.000 0.420 77 H N 0.655 119.714 119.070 -0.019 0.000 2.353 77 H HA -0.105 4.451 4.556 0.000 0.000 0.300 77 H C 1.826 177.139 175.328 -0.025 0.000 1.090 77 H CA 1.626 57.645 56.048 -0.047 0.000 1.327 77 H CB 0.262 29.989 29.762 -0.058 0.000 1.383 77 H HN 0.602 nan 8.280 nan 0.000 0.508 78 D N 1.500 121.974 120.400 0.123 0.000 2.219 78 D HA -0.064 4.576 4.640 0.000 0.000 0.205 78 D C 1.354 177.679 176.300 0.041 0.000 0.970 78 D CA 0.161 54.201 54.000 0.066 0.000 0.851 78 D CB -0.678 40.154 40.800 0.053 0.000 0.943 78 D HN 0.038 nan 8.370 nan 0.000 0.488 82 P HA 0.099 nan 4.420 nan 0.000 0.220 82 P C 1.735 179.069 177.300 0.057 0.000 1.148 82 P CA 2.106 65.243 63.100 0.061 0.000 0.803 82 P CB -0.232 31.495 31.700 0.045 0.000 0.782 83 E N 0.084 120.312 120.200 0.048 0.000 2.072 83 E HA -0.139 4.211 4.350 0.000 0.000 0.191 83 E C 2.132 178.764 176.600 0.054 0.000 0.985 83 E CA 1.558 57.986 56.400 0.047 0.000 0.801 83 E CB -1.558 28.164 29.700 0.038 0.000 0.750 83 E HN 0.254 nan 8.360 nan 0.000 0.452 84 A N 0.355 123.207 122.820 0.053 0.000 1.902 84 A HA 0.040 4.360 4.320 0.000 0.000 0.217 84 A C 2.419 180.048 177.584 0.076 0.000 1.181 84 A CA 1.453 53.525 52.037 0.058 0.000 0.623 84 A CB -0.408 18.617 19.000 0.042 0.000 0.818 84 A HN 0.481 nan 8.150 nan 0.000 0.443 85 L N -0.573 120.681 121.223 0.052 0.000 2.083 85 L HA -0.221 4.119 4.340 0.000 0.000 0.209 85 L C 3.069 180.005 176.870 0.109 0.000 1.083 85 L CA 2.398 57.256 54.840 0.031 0.000 0.752 85 L CB -0.703 41.355 42.059 -0.001 0.000 0.899 85 L HN 0.540 nan 8.230 nan 0.000 0.433 86 K N -0.780 119.673 120.400 0.089 0.000 2.097 86 K HA -0.130 4.190 4.320 0.000 0.000 0.206 86 K C 1.846 178.500 176.600 0.090 0.000 1.049 86 K CA 1.716 58.054 56.287 0.085 0.000 0.933 86 K CB -1.358 31.183 32.500 0.067 0.000 0.717 86 K HN 0.304 nan 8.250 nan 0.000 0.442 87 V N -0.115 119.859 119.914 0.100 0.000 2.358 87 V HA -0.130 3.990 4.120 0.000 0.000 0.246 87 V C 2.243 178.420 176.094 0.137 0.000 1.047 87 V CA 1.859 64.218 62.300 0.099 0.000 1.035 87 V CB -0.542 31.336 31.823 0.092 0.000 0.658 87 V HN 0.640 nan 8.190 nan 0.000 0.452 88 F N 0.419 120.379 119.950 0.016 0.000 2.134 88 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 88 F C 2.082 177.896 175.800 0.024 0.000 1.097 88 F CA 1.775 59.781 58.000 0.010 0.000 1.264 88 F CB -0.186 38.760 39.000 -0.090 0.000 1.001 88 F HN 0.058 nan 8.300 nan 0.000 0.479 89 I N 0.357 120.983 120.570 0.093 0.000 2.226 89 I HA -0.296 3.874 4.170 0.000 0.000 0.245 89 I C 2.116 178.187 176.117 -0.078 0.000 1.100 89 I CA 1.975 63.250 61.300 -0.042 0.000 1.374 89 I CB -0.496 37.521 38.000 0.029 0.000 1.057 89 I HN 0.191 nan 8.210 nan 0.000 0.413 90 D N 0.466 120.854 120.400 -0.019 0.000 2.117 90 D HA -0.206 4.434 4.640 0.000 0.000 0.197 90 D C 2.137 178.413 176.300 -0.041 0.000 0.987 90 D CA 1.237 55.223 54.000 -0.023 0.000 0.829 90 D CB 0.122 40.924 40.800 0.004 0.000 0.961 90 D HN 0.181 nan 8.370 nan 0.000 0.460 91 E N -0.534 119.651 120.200 -0.025 0.000 2.051 91 E HA -0.151 4.199 4.350 0.000 0.000 0.192 91 E C 1.741 178.265 176.600 -0.126 0.000 0.991 91 E CA 0.735 57.109 56.400 -0.043 0.000 0.799 91 E CB -0.318 29.409 29.700 0.044 0.000 0.748 91 E HN 0.428 nan 8.360 nan 0.000 0.449 92 F N 0.129 119.848 119.950 -0.385 0.000 2.797 92 F HA 0.208 4.735 4.527 -0.000 0.000 0.302 92 F C 1.419 177.055 175.800 -0.272 0.000 1.130 92 F CA 0.559 58.324 58.000 -0.391 0.000 1.387 92 F CB 0.038 38.645 39.000 -0.655 0.000 1.107 92 F HN 0.044 nan 8.300 nan 0.000 0.577 93 G N 1.727 110.469 108.800 -0.096 0.000 2.323 93 G HA2 -0.331 3.629 3.960 0.000 0.000 0.292 93 G HA3 -0.331 3.629 3.960 0.000 0.000 0.292 93 G C 0.216 175.051 174.900 -0.110 0.000 1.040 93 G CA -0.109 44.937 45.100 -0.090 0.000 0.942 93 G HN 0.345 nan 8.290 nan 0.000 0.506 94 I N -0.579 119.881 120.570 -0.184 0.000 2.452 94 I HA 0.198 4.368 4.170 0.000 0.000 0.287 94 I C 1.358 177.270 176.117 -0.341 0.000 1.079 94 I CA 0.203 61.288 61.300 -0.357 0.000 1.387 94 I CB 1.063 38.752 38.000 -0.517 0.000 1.404 94 I HN 0.159 nan 8.210 nan 0.000 0.522 95 K N 5.917 126.119 120.400 -0.329 0.000 2.373 95 K HA 0.180 4.500 4.320 0.000 0.000 0.200 95 K C -0.013 176.426 176.600 -0.268 0.000 1.054 95 K CA -0.139 56.049 56.287 -0.165 0.000 1.065 95 K CB 0.271 32.814 32.500 0.071 0.000 0.886 95 K HN 0.502 nan 8.250 nan 0.000 0.546 96 F N 1.787 121.487 119.950 -0.416 0.000 2.382 96 F HA 0.396 4.923 4.527 0.000 0.000 0.331 96 F C -2.330 173.380 175.800 -0.149 0.000 1.121 96 F CA -3.309 54.398 58.000 -0.487 0.000 1.183 96 F CB -0.325 38.334 39.000 -0.568 0.000 1.207 96 F HN -0.248 nan 8.300 nan 0.000 0.555 97 P HA 0.116 nan 4.420 nan 0.000 0.268 97 P C -0.809 176.760 177.300 0.448 0.000 1.204 97 P CA -0.080 63.132 63.100 0.186 0.000 0.768 97 P CB 1.384 33.038 31.700 -0.076 0.000 0.842 98 V N 2.529 122.711 119.914 0.446 0.000 2.656 98 V HA 0.725 4.845 4.120 0.000 0.000 0.307 98 V C 0.130 176.408 176.094 0.307 0.000 1.051 98 V CA -0.820 61.722 62.300 0.404 0.000 0.893 98 V CB 1.819 33.825 31.823 0.306 0.000 0.999 98 V HN 0.711 nan 8.190 nan 0.000 0.426 99 A N 3.639 126.491 122.820 0.054 0.000 2.374 99 A HA 0.897 5.217 4.320 0.000 0.000 0.317 99 A C -0.865 176.601 177.584 -0.196 0.000 1.094 99 A CA -0.643 51.175 52.037 -0.365 0.000 0.765 99 A CB 1.861 20.191 19.000 -1.117 0.000 1.268 99 A HN 0.666 nan 8.150 nan 0.000 0.438 100 V N 2.575 122.363 119.914 -0.210 0.000 2.465 100 V HA 0.180 4.300 4.120 0.000 0.000 0.279 100 V C 0.584 176.582 176.094 -0.160 0.000 1.045 100 V CA -0.507 61.721 62.300 -0.120 0.000 0.938 100 V CB 1.170 32.954 31.823 -0.065 0.000 0.986 100 V HN 1.029 nan 8.190 nan 0.000 0.467 104 R N 0.163 120.642 120.500 -0.035 0.000 2.494 104 R HA 0.624 4.964 4.340 0.000 0.000 0.305 104 R C 0.212 176.486 176.300 -0.045 0.000 0.959 104 R CA -0.465 55.612 56.100 -0.039 0.000 0.864 104 R CB 1.400 31.677 30.300 -0.038 0.000 1.159 104 R HN 0.707 nan 8.270 nan 0.000 0.446 105 E N 0.991 121.166 120.200 -0.042 0.000 2.417 105 E HA 0.305 4.655 4.350 0.000 0.000 0.261 105 E C 1.118 177.688 176.600 -0.050 0.000 1.000 105 E CA 0.184 56.557 56.400 -0.046 0.000 0.919 105 E CB 0.162 29.840 29.700 -0.037 0.000 0.955 105 E HN 0.868 nan 8.360 nan 0.000 0.455 106 G N 1.781 110.544 108.800 -0.061 0.000 2.148 106 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 106 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 106 G C 0.192 175.053 174.900 -0.064 0.000 0.981 106 G CA 0.486 45.550 45.100 -0.062 0.000 0.670 106 G HN 0.732 nan 8.290 nan 0.000 0.528 107 Q N -0.432 119.326 119.800 -0.070 0.000 2.353 107 Q HA 0.448 4.788 4.340 0.000 0.000 0.268 107 Q C 1.443 177.405 176.000 -0.062 0.000 1.045 107 Q CA -0.785 54.985 55.803 -0.055 0.000 0.811 107 Q CB 1.506 30.221 28.738 -0.039 0.000 1.305 107 Q HN 0.457 nan 8.270 nan 0.000 0.447 108 R N 1.529 122.014 120.500 -0.026 0.000 2.070 108 R HA -0.052 4.288 4.340 0.000 0.000 0.233 108 R C 1.123 177.536 176.300 0.187 0.000 1.137 108 R CA 0.990 57.128 56.100 0.063 0.000 0.945 108 R CB -0.985 29.380 30.300 0.108 0.000 0.845 108 R HN 0.617 nan 8.270 nan 0.000 0.430 109 I N 1.869 122.499 120.570 0.100 0.000 2.440 109 I HA 0.380 4.550 4.170 0.000 0.000 0.294 109 I C -2.539 173.598 176.117 0.033 0.000 0.995 109 I CA -2.842 58.508 61.300 0.083 0.000 1.306 109 I CB 1.590 39.586 38.000 -0.007 0.000 1.407 109 I HN -0.017 nan 8.210 nan 0.000 0.501 110 P HA 0.145 nan 4.420 nan 0.000 0.282 110 P C 0.202 177.482 177.300 -0.033 0.000 1.287 110 P CA -0.464 62.630 63.100 -0.010 0.000 0.792 110 P CB 1.140 32.827 31.700 -0.021 0.000 1.163 111 S N -0.687 114.985 115.700 -0.046 0.000 2.348 111 S HA -0.046 4.424 4.470 0.000 0.000 0.221 111 S C 0.898 175.448 174.600 -0.084 0.000 1.033 111 S CA 1.486 59.648 58.200 -0.064 0.000 1.010 111 S CB -0.943 62.220 63.200 -0.062 0.000 0.891 111 S HN 0.612 nan 8.310 nan 0.000 0.442 115 K N 0.243 120.541 120.400 -0.171 0.000 2.209 115 K HA -0.091 4.229 4.320 0.000 0.000 0.204 115 K C 0.796 177.226 176.600 -0.282 0.000 1.048 115 K CA 1.634 57.756 56.287 -0.274 0.000 0.940 115 K CB -0.110 32.140 32.500 -0.415 0.000 0.729 115 K HN 0.126 nan 8.250 nan 0.000 0.451 116 Y N 0.961 121.250 120.300 -0.019 0.000 2.468 116 Y HA 0.302 4.852 4.550 0.000 0.000 0.268 116 Y C -0.103 175.783 175.900 -0.022 0.000 1.177 116 Y CA -0.354 57.738 58.100 -0.014 0.000 1.265 116 Y CB 0.172 38.631 38.460 -0.003 0.000 1.103 116 Y HN 0.025 nan 8.280 nan 0.000 0.522 117 R N 0.288 120.823 120.500 0.059 0.000 3.333 117 R HA -0.200 4.140 4.340 0.000 0.000 0.256 117 R C -0.836 175.467 176.300 0.004 0.000 1.010 117 R CA 0.199 56.304 56.100 0.008 0.000 0.680 117 R CB -2.391 27.911 30.300 0.003 0.000 1.102 117 R HN 0.304 nan 8.270 nan 0.000 0.440 118 L N 0.287 121.518 121.223 0.014 0.000 2.426 118 L HA 0.056 4.396 4.340 0.000 0.000 0.271 118 L C 2.073 178.889 176.870 -0.091 0.000 1.169 118 L CA 0.094 54.937 54.840 0.004 0.000 0.836 118 L CB 0.579 42.670 42.059 0.052 0.000 1.112 118 L HN 0.236 nan 8.230 nan 0.000 0.465 119 E N 1.441 121.559 120.200 -0.136 0.000 2.106 119 E HA -0.026 4.324 4.350 0.000 0.000 0.192 119 E C 0.743 177.087 176.600 -0.425 0.000 0.984 119 E CA 0.925 57.123 56.400 -0.336 0.000 0.806 119 E CB 0.342 29.718 29.700 -0.540 0.000 0.750 119 E HN 0.905 nan 8.360 nan 0.000 0.458 120 G N -1.017 107.636 108.800 -0.246 0.000 2.344 120 G HA2 0.049 4.009 3.960 0.000 0.000 0.282 120 G HA3 0.049 4.009 3.960 0.000 0.000 0.282 120 G C -0.947 174.212 174.900 0.432 0.000 1.281 120 G CA -0.249 44.825 45.100 -0.044 0.000 0.877 120 G HN 0.131 nan 8.290 nan 0.000 0.494 121 T N 0.189 115.068 114.554 0.542 0.000 2.855 121 T HA 0.806 5.156 4.350 0.000 0.000 0.281 121 T C -2.768 172.134 174.700 0.338 0.000 1.007 121 T CA -1.560 60.796 62.100 0.426 0.000 1.009 121 T CB 2.399 71.459 68.868 0.321 0.000 0.983 121 T HN 0.510 nan 8.240 nan 0.000 0.455 122 P HA 0.509 nan 4.420 nan 0.000 0.281 122 P C -0.911 176.380 177.300 -0.015 0.000 1.249 122 P CA -0.548 62.579 63.100 0.046 0.000 0.810 122 P CB 1.128 32.824 31.700 -0.007 0.000 1.008 123 S N 1.076 116.850 115.700 0.125 0.000 2.570 123 S HA 0.639 5.109 4.470 0.000 0.000 0.286 123 S C -0.239 174.407 174.600 0.077 0.000 1.099 123 S CA -0.599 57.677 58.200 0.126 0.000 0.913 123 S CB 1.001 64.331 63.200 0.217 0.000 1.085 123 S HN 0.307 nan 8.310 nan 0.000 0.480 124 I N 2.283 122.879 120.570 0.042 0.000 2.465 124 I HA 0.510 4.680 4.170 0.000 0.000 0.291 124 I C -1.116 174.999 176.117 -0.003 0.000 1.014 124 I CA -0.589 60.718 61.300 0.013 0.000 1.093 124 I CB 1.571 39.565 38.000 -0.011 0.000 1.267 124 I HN 0.434 nan 8.210 nan 0.000 0.431 125 I N 6.752 127.308 120.570 -0.023 0.000 2.418 125 I HA 0.408 4.578 4.170 0.000 0.000 0.287 125 I C -0.733 175.346 176.117 -0.062 0.000 1.008 125 I CA -0.502 60.761 61.300 -0.060 0.000 1.104 125 I CB 1.730 39.668 38.000 -0.104 0.000 1.264 125 I HN 0.279 nan 8.210 nan 0.000 0.438 126 L N 6.078 127.263 121.223 -0.063 0.000 2.296 126 L HA 0.817 5.157 4.340 0.000 0.000 0.286 126 L C -0.052 176.783 176.870 -0.058 0.000 1.023 126 L CA -0.484 54.324 54.840 -0.055 0.000 0.812 126 L CB 1.711 43.742 42.059 -0.046 0.000 1.223 126 L HN 0.671 nan 8.230 nan 0.000 0.421 127 A N 1.936 124.727 122.820 -0.048 0.000 2.401 127 A HA 0.674 4.994 4.320 0.000 0.000 0.310 127 A C -1.024 176.544 177.584 -0.028 0.000 1.075 127 A CA -0.730 51.282 52.037 -0.041 0.000 0.746 127 A CB 1.526 20.502 19.000 -0.039 0.000 1.277 127 A HN 0.765 nan 8.150 nan 0.000 0.425 128 D N 0.219 120.606 120.400 -0.022 0.000 2.447 128 D HA 0.259 4.899 4.640 0.000 0.000 0.265 128 D C 0.842 177.135 176.300 -0.010 0.000 1.250 128 D CA -0.514 53.476 54.000 -0.016 0.000 1.046 128 D CB 0.403 41.194 40.800 -0.014 0.000 1.095 128 D HN 0.418 nan 8.370 nan 0.000 0.555 129 R N -1.028 119.467 120.500 -0.008 0.000 2.189 129 R HA -0.011 4.329 4.340 0.000 0.000 0.223 129 R C 1.146 177.446 176.300 -0.000 0.000 1.092 129 R CA 0.809 56.906 56.100 -0.004 0.000 0.989 129 R CB -0.056 30.241 30.300 -0.005 0.000 0.876 129 R HN 0.392 nan 8.270 nan 0.000 0.457 130 K N -0.532 119.868 120.400 0.000 0.000 2.387 130 K HA 0.118 4.438 4.320 0.000 0.000 0.198 130 K C 0.653 177.257 176.600 0.007 0.000 1.022 130 K CA 0.544 56.834 56.287 0.004 0.000 1.128 130 K CB 1.251 33.753 32.500 0.004 0.000 0.853 130 K HN 0.328 nan 8.250 nan 0.000 0.523 131 G N 2.313 111.117 108.800 0.005 0.000 2.179 131 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 131 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 131 G C -0.176 174.728 174.900 0.006 0.000 0.977 131 G CA -0.040 45.065 45.100 0.009 0.000 0.641 131 G HN 0.294 nan 8.290 nan 0.000 0.533 132 R N -0.128 120.372 120.500 -0.000 0.000 2.390 132 R HA 0.626 4.966 4.340 0.000 0.000 0.291 132 R C 0.621 176.909 176.300 -0.021 0.000 1.070 132 R CA -0.599 55.500 56.100 -0.003 0.000 1.014 132 R CB 1.014 31.314 30.300 0.000 0.000 1.007 132 R HN 0.275 nan 8.270 nan 0.000 0.466 133 I N 3.763 124.313 120.570 -0.033 0.000 2.505 133 I HA -0.007 4.163 4.170 0.000 0.000 0.287 133 I C 1.267 177.355 176.117 -0.049 0.000 1.104 133 I CA 0.264 61.523 61.300 -0.068 0.000 1.387 133 I CB 0.568 38.493 38.000 -0.126 0.000 1.404 133 I HN 0.498 nan 8.210 nan 0.000 0.528 134 R N 4.069 124.540 120.500 -0.048 0.000 2.225 134 R HA 0.205 4.545 4.340 0.000 0.000 0.194 134 R C 0.191 176.469 176.300 -0.037 0.000 0.957 134 R CA 0.207 56.286 56.100 -0.036 0.000 1.042 134 R CB 0.279 30.561 30.300 -0.030 0.000 1.004 134 R HN 0.611 nan 8.270 nan 0.000 0.509 135 Q N -0.037 119.735 119.800 -0.046 0.000 2.353 135 Q HA 0.380 4.720 4.340 0.000 0.000 0.275 135 Q C -1.957 174.018 176.000 -0.041 0.000 1.029 135 Q CA -0.430 55.350 55.803 -0.037 0.000 0.848 135 Q CB 2.737 31.457 28.738 -0.031 0.000 1.390 135 Q HN -0.123 nan 8.270 nan 0.000 0.401 136 V N 1.643 121.543 119.914 -0.023 0.000 2.531 136 V HA 0.946 5.066 4.120 0.000 0.000 0.301 136 V C -0.682 175.427 176.094 0.024 0.000 1.034 136 V CA -0.197 62.098 62.300 -0.008 0.000 0.865 136 V CB 1.065 32.883 31.823 -0.008 0.000 0.995 136 V HN 0.876 nan 8.190 nan 0.000 0.424 137 Q N 3.284 123.109 119.800 0.042 0.000 2.289 137 Q HA 0.789 5.129 4.340 0.000 0.000 0.270 137 Q C -1.621 174.444 176.000 0.109 0.000 1.038 137 Q CA -0.625 55.215 55.803 0.063 0.000 0.812 137 Q CB 2.456 31.206 28.738 0.019 0.000 1.300 137 Q HN 0.906 nan 8.270 nan 0.000 0.427 138 F N 1.435 121.387 119.950 0.004 0.000 2.458 138 F HA 0.806 5.333 4.527 -0.000 0.000 0.330 138 F C 0.924 176.732 175.800 0.014 0.000 1.082 138 F CA 0.502 58.510 58.000 0.013 0.000 0.995 138 F CB 1.640 40.645 39.000 0.009 0.000 1.170 138 F HN 1.391 nan 8.300 nan 0.000 0.478 139 G N 3.860 111.879 108.800 -1.301 0.000 2.660 139 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 139 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 139 G C -0.970 173.704 174.900 -0.377 0.000 1.345 139 G CA -0.531 44.058 45.100 -0.852 0.000 0.877 139 G HN 0.929 nan 8.290 nan 0.000 0.549 140 Q N -0.928 118.721 119.800 -0.252 0.000 2.337 140 Q HA 0.486 4.826 4.340 0.000 0.000 0.270 140 Q C 0.002 175.929 176.000 -0.122 0.000 1.002 140 Q CA -0.102 55.588 55.803 -0.188 0.000 0.888 140 Q CB 0.829 29.425 28.738 -0.235 0.000 1.222 140 Q HN 0.745 nan 8.270 nan 0.000 0.400 141 V N 3.327 123.191 119.914 -0.083 0.000 2.656 141 V HA 0.186 4.306 4.120 0.000 0.000 0.307 141 V C -0.536 175.550 176.094 -0.013 0.000 1.051 141 V CA -1.030 61.245 62.300 -0.042 0.000 0.893 141 V CB 1.896 33.699 31.823 -0.035 0.000 0.999 141 V HN 0.816 nan 8.190 nan 0.000 0.426 142 D N 2.250 122.656 120.400 0.010 0.000 2.399 142 D HA 0.086 4.726 4.640 0.000 0.000 0.241 142 D C 0.815 177.154 176.300 0.065 0.000 1.133 142 D CA 0.243 54.273 54.000 0.050 0.000 0.890 142 D CB 1.256 42.111 40.800 0.091 0.000 1.201 142 D HN 0.630 nan 8.370 nan 0.000 0.432 143 D N 1.383 121.836 120.400 0.089 0.000 2.117 143 D HA -0.160 4.480 4.640 0.000 0.000 0.197 143 D C 1.446 177.811 176.300 0.108 0.000 0.987 143 D CA 0.792 54.843 54.000 0.085 0.000 0.829 143 D CB -0.172 40.684 40.800 0.092 0.000 0.961 143 D HN 0.461 nan 8.370 nan 0.000 0.460 144 F N 0.679 120.630 119.950 0.002 0.000 2.102 144 F HA -0.180 4.347 4.527 0.000 0.000 0.298 144 F C 2.077 177.876 175.800 -0.003 0.000 1.105 144 F CA 0.987 58.987 58.000 -0.000 0.000 1.239 144 F CB -0.449 38.551 39.000 0.000 0.000 0.991 144 F HN -0.173 nan 8.300 nan 0.000 0.474 145 V N 0.417 120.268 119.914 -0.105 0.000 2.343 145 V HA -0.268 3.852 4.120 0.000 0.000 0.247 145 V C 2.387 178.377 176.094 -0.173 0.000 1.051 145 V CA 1.771 63.952 62.300 -0.198 0.000 1.036 145 V CB -0.788 31.008 31.823 -0.046 0.000 0.654 145 V HN 0.437 nan 8.190 nan 0.000 0.451 146 L N 1.225 122.392 121.223 -0.093 0.000 2.083 146 L HA -0.024 4.316 4.340 0.000 0.000 0.209 146 L C 2.292 179.104 176.870 -0.097 0.000 1.083 146 L CA 2.323 57.118 54.840 -0.075 0.000 0.752 146 L CB -1.288 40.748 42.059 -0.037 0.000 0.899 146 L HN 0.270 nan 8.230 nan 0.000 0.433 147 G N -0.516 108.213 108.800 -0.118 0.000 2.421 147 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 147 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 147 G C 1.620 176.419 174.900 -0.168 0.000 1.171 147 G CA 1.039 46.068 45.100 -0.118 0.000 0.775 147 G HN 0.426 nan 8.290 nan 0.000 0.543 148 L N -0.168 120.883 121.223 -0.287 0.000 2.017 148 L HA -0.034 4.306 4.340 0.000 0.000 0.208 148 L C 2.959 179.737 176.870 -0.153 0.000 1.073 148 L CA 0.672 55.356 54.840 -0.260 0.000 0.745 148 L CB -0.385 41.455 42.059 -0.365 0.000 0.894 148 L HN 0.190 nan 8.230 nan 0.000 0.432 149 L N -0.705 120.437 121.223 -0.134 0.000 2.017 149 L HA -0.255 4.085 4.340 0.000 0.000 0.208 149 L C 2.510 179.338 176.870 -0.069 0.000 1.073 149 L CA 1.305 56.092 54.840 -0.088 0.000 0.745 149 L CB -0.404 41.609 42.059 -0.076 0.000 0.894 149 L HN 0.267 nan 8.230 nan 0.000 0.432 150 L N -0.772 120.410 121.223 -0.068 0.000 2.093 150 L HA -0.128 4.212 4.340 0.000 0.000 0.208 150 L C 2.638 179.479 176.870 -0.048 0.000 1.085 150 L CA 1.286 56.095 54.840 -0.052 0.000 0.755 150 L CB -1.051 40.980 42.059 -0.047 0.000 0.904 150 L HN 0.326 nan 8.230 nan 0.000 0.435 151 G N -1.221 107.545 108.800 -0.057 0.000 2.418 151 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 151 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 151 G C 1.808 176.682 174.900 -0.042 0.000 1.158 151 G CA 0.992 46.063 45.100 -0.048 0.000 0.771 151 G HN 0.360 nan 8.290 nan 0.000 0.545 152 S N -0.062 115.609 115.700 -0.050 0.000 2.368 152 S HA -0.000 4.470 4.470 0.000 0.000 0.225 152 S C 2.443 177.024 174.600 -0.031 0.000 1.030 152 S CA 1.042 59.218 58.200 -0.040 0.000 0.999 152 S CB -0.250 62.923 63.200 -0.045 0.000 0.844 152 S HN 0.320 nan 8.310 nan 0.000 0.459 153 L N 0.814 122.017 121.223 -0.033 0.000 2.093 153 L HA -0.024 4.316 4.340 0.000 0.000 0.208 153 L C 2.385 179.241 176.870 -0.022 0.000 1.085 153 L CA 0.946 55.770 54.840 -0.027 0.000 0.755 153 L CB -0.451 41.590 42.059 -0.029 0.000 0.904 153 L HN 0.325 nan 8.230 nan 0.000 0.435 154 L N -1.198 120.011 121.223 -0.023 0.000 2.141 154 L HA -0.161 4.179 4.340 0.000 0.000 0.209 154 L C 2.297 179.158 176.870 -0.015 0.000 1.094 154 L CA 0.987 55.816 54.840 -0.019 0.000 0.763 154 L CB -0.253 41.794 42.059 -0.019 0.000 0.908 154 L HN 0.177 nan 8.230 nan 0.000 0.437 155 S N -2.062 113.628 115.700 -0.016 0.000 2.503 155 S HA 0.025 4.495 4.470 0.000 0.000 0.215 155 S C 0.601 175.194 174.600 -0.011 0.000 1.003 155 S CA -0.296 57.896 58.200 -0.013 0.000 0.910 155 S CB 0.079 63.271 63.200 -0.014 0.000 0.790 155 S HN 0.306 nan 8.310 nan 0.000 0.514 156 E N 2.374 122.566 120.200 -0.013 0.000 2.568 156 E HA 0.072 4.422 4.350 0.000 0.000 0.262 156 E C 0.295 176.890 176.600 -0.008 0.000 0.961 156 E CA 0.461 56.854 56.400 -0.011 0.000 0.945 156 E CB 0.452 30.145 29.700 -0.013 0.000 0.924 156 E HN 0.440 nan 8.360 nan 0.000 0.467 157 T N 0.000 114.550 114.554 -0.007 0.000 3.816 157 T HA 0.000 4.350 4.350 0.000 0.000 0.228 157 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 157 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 157 T HN 0.000 nan 8.240 nan 0.000 0.658