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 2b7d_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.313 61.300 0.022 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 17 V N 4.691 124.622 119.914 0.028 0.000 2.350 17 V HA 0.708 5.304 4.120 0.793 0.000 0.276 17 V C 1.115 177.212 176.094 0.005 0.000 1.028 17 V CA 0.576 62.885 62.300 0.014 0.000 0.860 17 V CB 0.881 32.715 31.823 0.019 0.000 0.990 17 V HN 1.167 nan 8.190 nan 0.000 0.453 18 G N 3.690 112.482 108.800 -0.013 0.000 2.175 18 G HA2 -0.143 4.292 3.960 0.793 0.000 0.244 18 G HA3 -0.143 4.292 3.960 0.793 0.000 0.244 18 G C 0.519 175.399 174.900 -0.033 0.000 0.982 18 G CA -0.023 45.055 45.100 -0.036 0.000 0.641 18 G HN 1.227 nan 8.290 nan 0.000 0.527 19 G N -0.588 108.202 108.800 -0.017 0.000 2.510 19 G HA2 0.650 5.086 3.960 0.793 0.000 0.280 19 G HA3 0.650 5.086 3.960 0.793 0.000 0.280 19 G C 0.131 175.014 174.900 -0.028 0.000 1.386 19 G CA 0.003 45.092 45.100 -0.019 0.000 1.047 19 G HN 0.492 nan 8.290 nan 0.000 0.527 20 K N -1.895 118.486 120.400 -0.032 0.000 2.261 20 K HA 0.564 5.360 4.320 0.793 0.000 0.242 20 K C -1.282 175.298 176.600 -0.033 0.000 1.083 20 K CA -0.880 55.389 56.287 -0.030 0.000 0.880 20 K CB 1.885 34.366 32.500 -0.032 0.000 1.353 20 K HN 0.187 nan 8.250 nan 0.000 0.486 21 V N 1.312 121.215 119.914 -0.018 0.000 2.465 21 V HA 0.062 4.658 4.120 0.793 0.000 0.279 21 V C -0.096 175.993 176.094 -0.008 0.000 1.045 21 V CA -0.770 61.530 62.300 0.000 0.000 0.938 21 V CB 1.229 33.076 31.823 0.039 0.000 0.986 21 V HN 0.801 nan 8.190 nan 0.000 0.467 22 c N 9.094 127.683 118.600 -0.019 0.000 2.555 22 c HA 0.358 5.404 4.570 0.793 0.000 0.385 22 c C -1.950 172.109 174.090 -0.051 0.000 1.296 22 c CA -1.675 54.611 56.329 -0.071 0.000 1.757 22 c CB -0.263 42.166 42.510 -0.135 0.000 2.445 22 c HN 0.754 nan 8.230 nan 0.000 0.571 23 P HA -0.030 nan 4.420 nan 0.000 0.263 23 P C -0.506 176.616 177.300 -0.297 0.000 1.175 23 P CA 0.475 63.484 63.100 -0.152 0.000 0.761 23 P CB 0.400 32.023 31.700 -0.127 0.000 0.794 24 K N 2.706 122.815 120.400 -0.485 0.000 2.511 24 K HA 0.126 4.921 4.320 0.793 0.000 0.280 24 K C 1.164 177.613 176.600 -0.252 0.000 1.008 24 K CA 1.094 57.029 56.287 -0.586 0.000 1.050 24 K CB -0.697 31.506 32.500 -0.494 0.000 0.889 24 K HN 0.792 nan 8.250 nan 0.000 0.484 25 G N 3.441 112.119 108.800 -0.204 0.000 2.157 25 G HA2 -0.243 4.193 3.960 0.793 0.000 0.248 25 G HA3 -0.243 4.193 3.960 0.793 0.000 0.248 25 G C 0.356 175.027 174.900 -0.381 0.000 0.979 25 G CA 0.449 45.353 45.100 -0.326 0.000 0.650 25 G HN 0.791 nan 8.290 nan 0.000 0.529 26 E N -1.171 118.806 120.200 -0.371 0.000 2.498 26 E HA 0.250 5.075 4.350 0.793 0.000 0.203 26 E C 0.453 176.671 176.600 -0.638 0.000 1.013 26 E CA 0.361 56.501 56.400 -0.432 0.000 0.927 26 E CB 0.480 29.994 29.700 -0.309 0.000 1.012 26 E HN 0.411 nan 8.360 nan 0.000 0.482 27 c N 2.030 120.233 118.600 -0.662 0.000 3.114 27 c HA 0.210 5.255 4.570 0.793 0.000 0.215 27 c C -1.388 172.130 174.090 -0.954 0.000 1.759 27 c CA -0.998 54.805 56.329 -0.877 0.000 1.455 27 c CB 0.015 42.249 42.510 -0.460 0.000 2.528 27 c HN 0.273 nan 8.230 nan 0.000 0.511 28 P HA -0.108 nan 4.420 nan 0.000 0.228 28 P C 0.714 177.836 177.300 -0.296 0.000 1.151 28 P CA 1.367 64.132 63.100 -0.559 0.000 0.770 28 P CB -0.025 31.390 31.700 -0.475 0.000 0.786 29 W N -0.849 120.446 121.300 -0.009 0.000 3.290 29 W HA 0.435 5.577 4.660 0.804 0.000 0.287 29 W C 0.620 177.177 176.519 0.062 0.000 1.288 29 W CA -0.685 56.681 57.345 0.036 0.000 1.725 29 W CB -1.388 28.094 29.460 0.037 0.000 1.103 29 W HN -0.154 nan 8.180 nan 0.000 0.670 30 Q N 2.115 121.937 119.800 0.036 0.000 2.313 30 Q HA 0.340 5.156 4.340 0.793 0.000 0.266 30 Q C -0.553 175.570 176.000 0.204 0.000 0.989 30 Q CA 0.112 55.987 55.803 0.120 0.000 0.890 30 Q CB 1.062 29.776 28.738 -0.040 0.000 1.200 30 Q HN 0.109 nan 8.270 nan 0.000 0.396 31 V N 4.270 124.332 119.914 0.247 0.000 3.019 31 V HA 0.621 5.217 4.120 0.793 0.000 0.317 31 V C -1.087 175.202 176.094 0.324 0.000 1.094 31 V CA -1.031 61.415 62.300 0.243 0.000 1.000 31 V CB 1.880 33.826 31.823 0.205 0.000 1.060 31 V HN 0.763 nan 8.190 nan 0.000 0.443 32 L N 3.092 124.452 121.223 0.229 0.000 2.436 32 L HA 0.666 5.482 4.340 0.793 0.000 0.268 32 L C -1.247 175.672 176.870 0.082 0.000 0.974 32 L CA -0.130 54.812 54.840 0.170 0.000 0.826 32 L CB 1.563 43.545 42.059 -0.129 0.000 1.291 32 L HN 0.528 nan 8.230 nan 0.000 0.406 33 L N 5.503 126.774 121.223 0.080 0.000 2.334 33 L HA 0.678 5.494 4.340 0.793 0.000 0.273 33 L C -0.928 175.949 176.870 0.011 0.000 1.013 33 L CA -0.758 54.121 54.840 0.065 0.000 0.816 33 L CB 1.930 44.050 42.059 0.101 0.000 1.278 33 L HN 0.582 nan 8.230 nan 0.000 0.431 34 L N 2.101 123.327 121.223 0.005 0.000 2.393 34 L HA 0.745 5.561 4.340 0.793 0.000 0.260 34 L C -0.611 176.249 176.870 -0.016 0.000 1.002 34 L CA -0.643 54.182 54.840 -0.025 0.000 0.818 34 L CB 2.433 44.465 42.059 -0.045 0.000 1.369 34 L HN 0.241 nan 8.230 nan 0.000 0.412 38 G N 0.469 109.248 108.800 -0.035 0.000 2.267 38 G HA2 -0.250 4.185 3.960 0.793 0.000 0.257 38 G HA3 -0.250 4.185 3.960 0.793 0.000 0.257 38 G C 0.260 175.129 174.900 -0.052 0.000 0.998 38 G CA 0.317 45.391 45.100 -0.042 0.000 0.620 38 G HN 0.754 nan 8.290 nan 0.000 0.529 39 A N 0.349 123.140 122.820 -0.048 0.000 2.290 39 A HA 0.724 5.520 4.320 0.793 0.000 0.310 39 A C 0.514 178.065 177.584 -0.054 0.000 1.202 39 A CA 0.564 52.570 52.037 -0.051 0.000 0.837 39 A CB 0.620 19.594 19.000 -0.044 0.000 1.139 39 A HN 0.770 nan 8.150 nan 0.000 0.509 40 Q N 1.171 120.936 119.800 -0.059 0.000 2.368 40 Q HA 0.037 4.852 4.340 0.793 0.000 0.331 40 Q C 0.118 176.095 176.000 -0.039 0.000 1.086 40 Q CA 0.393 56.164 55.803 -0.052 0.000 1.031 40 Q CB 0.302 29.016 28.738 -0.041 0.000 1.125 40 Q HN 0.788 nan 8.270 nan 0.000 0.389 41 L N 4.019 125.219 121.223 -0.037 0.000 2.783 41 L HA 0.379 5.195 4.340 0.793 0.000 0.174 41 L C -0.326 176.503 176.870 -0.068 0.000 1.235 41 L CA 0.820 55.618 54.840 -0.070 0.000 0.862 41 L CB 0.755 42.761 42.059 -0.088 0.000 1.249 41 L HN 0.811 nan 8.230 nan 0.000 0.518 42 c N -1.663 116.907 118.600 -0.050 0.000 3.295 42 c HA 0.829 5.875 4.570 0.793 0.000 0.370 42 c C 0.466 174.604 174.090 0.080 0.000 1.974 42 c CA -0.444 55.870 56.329 -0.026 0.000 1.282 42 c CB 0.882 43.296 42.510 -0.160 0.000 2.380 42 c HN 0.610 nan 8.230 nan 0.000 0.443 43 G N -0.918 107.944 108.800 0.103 0.000 2.705 43 G HA2 0.794 5.229 3.960 0.793 0.000 0.299 43 G HA3 0.794 5.229 3.960 0.793 0.000 0.299 43 G C -0.580 174.416 174.900 0.161 0.000 1.315 43 G CA 0.084 45.293 45.100 0.180 0.000 1.045 43 G HN 1.466 nan 8.290 nan 0.000 0.517 44 G N -2.276 106.639 108.800 0.191 0.000 2.466 44 G HA2 0.542 4.978 3.960 0.793 0.000 0.291 44 G HA3 0.542 4.978 3.960 0.793 0.000 0.291 44 G C -1.294 173.736 174.900 0.217 0.000 1.460 44 G CA -0.359 44.859 45.100 0.197 0.000 0.791 44 G HN 0.726 nan 8.290 nan 0.000 0.505 45 T N 0.161 114.848 114.554 0.222 0.000 2.887 45 T HA 0.562 5.387 4.350 0.793 0.000 0.288 45 T C -0.866 173.977 174.700 0.239 0.000 1.021 45 T CA -0.435 61.814 62.100 0.247 0.000 1.000 45 T CB 1.904 70.905 68.868 0.222 0.000 1.034 45 T HN 0.584 nan 8.240 nan 0.000 0.467 46 L N 4.352 125.733 121.223 0.264 0.000 2.260 46 L HA 0.501 5.317 4.340 0.793 0.000 0.289 46 L C 0.723 177.728 176.870 0.225 0.000 1.057 46 L CA -0.174 54.809 54.840 0.239 0.000 0.811 46 L CB 0.166 42.365 42.059 0.234 0.000 1.184 46 L HN 0.766 nan 8.230 nan 0.000 0.429 47 I N 1.190 121.891 120.570 0.217 0.000 3.854 47 I HA 0.440 5.086 4.170 0.793 0.000 0.312 47 I C -0.333 175.895 176.117 0.185 0.000 1.273 47 I CA -0.235 61.174 61.300 0.182 0.000 1.298 47 I CB -0.141 37.958 38.000 0.165 0.000 1.071 47 I HN 0.691 nan 8.210 nan 0.000 0.428 48 N N -1.222 117.607 118.700 0.215 0.000 3.521 48 N HA 0.040 5.256 4.740 0.793 0.000 0.228 48 N C 0.448 176.058 175.510 0.167 0.000 1.328 48 N CA -0.041 53.124 53.050 0.192 0.000 0.907 48 N CB 0.365 38.987 38.487 0.225 0.000 1.487 48 N HN -0.017 nan 8.380 nan 0.000 0.503 49 T N -1.292 113.332 114.554 0.117 0.000 2.774 49 T HA -0.288 4.537 4.350 0.793 0.000 0.264 49 T C 1.364 176.071 174.700 0.011 0.000 1.037 49 T CA 2.057 64.197 62.100 0.066 0.000 1.152 49 T CB -0.821 68.077 68.868 0.050 0.000 0.842 49 T HN 0.772 nan 8.240 nan 0.000 0.483 50 I N -5.258 115.285 120.570 -0.046 0.000 4.240 50 I HA 0.523 5.169 4.170 0.793 0.000 0.331 50 I C -0.449 175.449 176.117 -0.365 0.000 1.381 50 I CA -1.139 60.008 61.300 -0.255 0.000 1.136 50 I CB 0.297 38.017 38.000 -0.466 0.000 1.137 50 I HN 0.062 nan 8.210 nan 0.000 0.411 51 W N 1.445 122.775 121.300 0.049 0.000 2.587 51 W HA 0.696 5.830 4.660 0.790 0.000 0.324 51 W C -0.834 175.731 176.519 0.076 0.000 1.040 51 W CA -0.968 56.407 57.345 0.050 0.000 1.222 51 W CB 2.180 31.664 29.460 0.040 0.000 1.381 51 W HN -0.328 nan 8.180 nan 0.000 0.483 52 V N 3.927 124.068 119.914 0.377 0.000 2.735 52 V HA 0.517 5.112 4.120 0.793 0.000 0.310 52 V C -0.592 175.658 176.094 0.260 0.000 1.061 52 V CA -1.059 61.403 62.300 0.270 0.000 0.913 52 V CB 2.015 33.964 31.823 0.209 0.000 1.005 52 V HN 0.257 nan 8.190 nan 0.000 0.428 53 V N 3.327 123.376 119.914 0.225 0.000 2.459 53 V HA 0.755 5.351 4.120 0.793 0.000 0.295 53 V C 0.136 176.349 176.094 0.198 0.000 1.029 53 V CA 0.075 62.495 62.300 0.200 0.000 0.874 53 V CB 1.652 33.581 31.823 0.177 0.000 0.985 53 V HN 0.957 nan 8.190 nan 0.000 0.438 54 S N 2.616 118.435 115.700 0.199 0.000 3.144 54 S HA 0.894 5.840 4.470 0.793 0.000 0.325 54 S C -0.878 173.802 174.600 0.134 0.000 1.161 54 S CA 0.097 58.410 58.200 0.189 0.000 0.920 54 S CB 1.738 65.105 63.200 0.278 0.000 1.340 54 S HN 1.114 nan 8.310 nan 0.000 0.681 55 A N 0.705 123.563 122.820 0.062 0.000 2.273 55 A HA 0.747 5.543 4.320 0.793 0.000 0.315 55 A C 0.983 178.508 177.584 -0.098 0.000 1.256 55 A CA 0.090 52.106 52.037 -0.035 0.000 0.851 55 A CB 0.546 19.494 19.000 -0.087 0.000 1.172 55 A HN 1.324 nan 8.150 nan 0.000 0.508 56 A N 2.071 124.832 122.820 -0.099 0.000 1.985 56 A HA -0.276 4.520 4.320 0.793 0.000 0.223 56 A C 1.837 179.261 177.584 -0.266 0.000 1.189 56 A CA 2.268 54.169 52.037 -0.226 0.000 0.658 56 A CB -1.123 17.318 19.000 -0.931 0.000 0.820 56 A HN 1.162 nan 8.150 nan 0.000 0.464 57 H N -1.637 117.282 119.070 -0.252 0.000 2.521 57 H HA -0.073 4.958 4.556 0.792 0.000 0.286 57 H C 1.831 177.094 175.328 -0.108 0.000 1.034 57 H CA 1.351 57.392 56.048 -0.012 0.000 1.278 57 H CB -1.158 28.654 29.762 0.082 0.000 1.386 57 H HN 0.469 nan 8.280 nan 0.000 0.567 58 c N 0.782 118.977 118.600 -0.676 0.000 2.449 58 c HA 0.101 5.147 4.570 0.793 0.000 0.283 58 c C 0.554 174.131 174.090 -0.855 0.000 1.453 58 c CA -0.091 55.735 56.329 -0.839 0.000 1.779 58 c CB -1.609 40.207 42.510 -1.157 0.000 1.779 58 c HN 0.256 nan 8.230 nan 0.000 0.546 59 F N -0.006 119.928 119.950 -0.026 0.000 2.507 59 F HA 0.302 5.305 4.527 0.794 0.000 0.327 59 F C 0.780 176.631 175.800 0.085 0.000 1.068 59 F CA -1.339 56.665 58.000 0.008 0.000 0.965 59 F CB -0.145 38.975 39.000 0.200 0.000 1.192 59 F HN 0.006 nan 8.300 nan 0.000 0.476 60 N N 1.044 119.595 118.700 -0.250 0.000 2.712 60 N HA -0.261 4.955 4.740 0.793 0.000 0.263 60 N C 0.032 175.490 175.510 -0.086 0.000 0.954 60 N CA 0.378 53.373 53.050 -0.093 0.000 0.812 60 N CB -0.534 37.906 38.487 -0.078 0.000 0.912 60 N HN 0.677 nan 8.380 nan 0.000 0.551 61 W N -0.360 120.968 121.300 0.047 0.000 2.462 61 W HA -0.182 4.955 4.660 0.794 0.000 0.261 61 W C 2.039 178.579 176.519 0.035 0.000 1.210 61 W CA 0.403 57.775 57.345 0.046 0.000 1.175 61 W CB -0.104 29.376 29.460 0.033 0.000 1.137 61 W HN 0.350 nan 8.180 nan 0.000 0.599 62 R N -1.175 119.445 120.500 0.200 0.000 2.250 62 R HA 0.057 4.873 4.340 0.793 0.000 0.194 62 R C 0.690 177.038 176.300 0.080 0.000 0.927 62 R CA 0.373 56.554 56.100 0.136 0.000 1.052 62 R CB -0.422 29.939 30.300 0.103 0.000 1.055 62 R HN 0.040 nan 8.270 nan 0.000 0.537 63 N N 1.475 120.206 118.700 0.050 0.000 2.482 63 N HA 0.020 5.235 4.740 0.793 0.000 0.220 63 N C -0.841 174.679 175.510 0.016 0.000 1.255 63 N CA 0.225 53.286 53.050 0.017 0.000 0.850 63 N CB 0.146 38.629 38.487 -0.006 0.000 1.127 63 N HN 0.030 nan 8.380 nan 0.000 0.475 64 L N 0.408 121.661 121.223 0.049 0.000 2.313 64 L HA 0.609 5.425 4.340 0.793 0.000 0.283 64 L C -0.863 176.049 176.870 0.070 0.000 1.013 64 L CA -0.605 54.276 54.840 0.068 0.000 0.816 64 L CB 0.785 42.918 42.059 0.123 0.000 1.236 64 L HN -0.016 nan 8.230 nan 0.000 0.419 65 I N 3.407 124.010 120.570 0.054 0.000 3.002 65 I HA 0.843 5.489 4.170 0.793 0.000 0.310 65 I C -0.571 175.578 176.117 0.053 0.000 1.087 65 I CA -0.969 60.356 61.300 0.043 0.000 1.017 65 I CB 2.256 40.263 38.000 0.013 0.000 1.226 65 I HN 0.772 nan 8.210 nan 0.000 0.443 66 A N 3.075 125.925 122.820 0.049 0.000 2.393 66 A HA 0.836 5.632 4.320 0.793 0.000 0.306 66 A C -1.329 176.277 177.584 0.037 0.000 1.050 66 A CA -0.484 51.590 52.037 0.062 0.000 0.724 66 A CB 1.638 20.690 19.000 0.087 0.000 1.248 66 A HN 0.347 nan 8.150 nan 0.000 0.424 67 V N 2.488 122.419 119.914 0.030 0.000 2.604 67 V HA 0.628 5.223 4.120 0.793 0.000 0.305 67 V C -0.568 175.553 176.094 0.045 0.000 1.043 67 V CA -0.404 61.898 62.300 0.003 0.000 0.888 67 V CB 1.453 33.234 31.823 -0.069 0.000 0.995 67 V HN 0.818 nan 8.190 nan 0.000 0.429 68 L N 2.155 123.402 121.223 0.041 0.000 2.323 68 L HA 0.876 5.692 4.340 0.793 0.000 0.265 68 L C 1.116 178.015 176.870 0.048 0.000 1.012 68 L CA 0.553 55.435 54.840 0.071 0.000 0.820 68 L CB 1.885 43.989 42.059 0.075 0.000 1.334 68 L HN 0.863 nan 8.230 nan 0.000 0.427 69 G N 0.346 109.189 108.800 0.072 0.000 2.212 69 G HA2 -0.301 4.135 3.960 0.793 0.000 0.266 69 G HA3 -0.301 4.135 3.960 0.793 0.000 0.266 69 G C 0.299 175.235 174.900 0.060 0.000 0.978 69 G CA 0.450 45.588 45.100 0.063 0.000 0.632 69 G HN 0.618 nan 8.290 nan 0.000 0.537 70 E N -0.115 120.131 120.200 0.077 0.000 2.398 70 E HA 0.504 5.330 4.350 0.793 0.000 0.263 70 E C 0.876 177.669 176.600 0.321 0.000 1.046 70 E CA 0.511 56.957 56.400 0.076 0.000 0.908 70 E CB 0.486 30.145 29.700 -0.068 0.000 0.963 70 E HN 0.537 nan 8.360 nan 0.000 0.431 71 H N 1.573 120.740 119.070 0.163 0.000 1.785 71 H HA 0.255 5.347 4.556 0.894 0.000 0.156 71 H C -0.892 174.617 175.328 0.302 0.000 1.015 71 H CA 0.272 56.484 56.048 0.272 0.000 1.056 71 H CB 0.244 30.076 29.762 0.116 0.000 0.903 71 H HN 0.479 nan 8.280 nan 0.000 0.313 72 D N 1.324 121.665 120.400 -0.097 0.000 2.329 72 D HA 0.155 5.270 4.640 0.793 0.000 0.232 72 D C 0.775 176.984 176.300 -0.151 0.000 1.088 72 D CA -0.272 53.629 54.000 -0.165 0.000 0.835 72 D CB 1.086 41.837 40.800 -0.083 0.000 1.078 72 D HN 0.450 nan 8.370 nan 0.000 0.495 73 L N 2.578 123.673 121.223 -0.213 0.000 2.610 73 L HA -0.034 4.782 4.340 0.793 0.000 0.232 73 L C 1.950 178.733 176.870 -0.144 0.000 1.149 73 L CA 0.254 54.937 54.840 -0.261 0.000 0.872 73 L CB -0.354 41.493 42.059 -0.354 0.000 0.992 73 L HN 0.309 nan 8.230 nan 0.000 0.447 74 S N -0.518 115.126 115.700 -0.094 0.000 2.398 74 S HA -0.021 4.924 4.470 0.793 0.000 0.220 74 S C 0.771 175.351 174.600 -0.033 0.000 1.046 74 S CA -0.385 57.781 58.200 -0.055 0.000 0.953 74 S CB -0.152 63.025 63.200 -0.038 0.000 0.856 74 S HN 0.539 nan 8.310 nan 0.000 0.506 75 E N 1.219 121.405 120.200 -0.023 0.000 2.250 75 E HA 0.368 5.194 4.350 0.793 0.000 0.269 75 E C -0.760 175.858 176.600 0.030 0.000 1.018 75 E CA -0.887 55.520 56.400 0.012 0.000 0.873 75 E CB 0.590 30.301 29.700 0.019 0.000 1.134 75 E HN 0.401 nan 8.360 nan 0.000 0.403 76 H N 1.339 120.386 119.070 -0.038 0.000 2.466 76 H HA 0.291 5.328 4.556 0.801 0.000 0.338 76 H C -1.470 173.838 175.328 -0.033 0.000 1.091 76 H CA -0.649 55.374 56.048 -0.040 0.000 1.207 76 H CB 1.330 31.067 29.762 -0.042 0.000 1.466 76 H HN 0.810 nan 8.280 nan 0.000 0.493 77 D N 1.540 122.021 120.400 0.135 0.000 2.727 77 D HA 0.325 5.441 4.640 0.793 0.000 0.264 77 D C 0.242 176.613 176.300 0.118 0.000 1.101 77 D CA -0.914 53.150 54.000 0.107 0.000 1.122 77 D CB 0.222 41.023 40.800 0.002 0.000 1.390 77 D HN 0.512 nan 8.370 nan 0.000 0.606 78 G N -0.737 108.081 108.800 0.029 0.000 3.343 78 G HA2 0.350 4.786 3.960 0.793 0.000 0.279 78 G HA3 0.350 4.786 3.960 0.793 0.000 0.279 78 G C -0.540 174.316 174.900 -0.073 0.000 0.919 78 G CA -0.369 44.744 45.100 0.021 0.000 1.812 78 G HN 0.429 nan 8.290 nan 0.000 0.584 79 D N 0.054 120.389 120.400 -0.108 0.000 1.979 79 D HA -0.025 5.090 4.640 0.793 0.000 0.399 79 D C 0.201 176.437 176.300 -0.107 0.000 1.016 79 D CA 0.013 53.921 54.000 -0.154 0.000 0.928 79 D CB 0.614 41.236 40.800 -0.297 0.000 1.739 79 D HN 0.358 nan 8.370 nan 0.000 0.537 80 E N 1.903 122.002 120.200 -0.170 0.000 2.415 80 E HA 0.211 5.036 4.350 0.793 0.000 0.262 80 E C -0.072 176.480 176.600 -0.080 0.000 1.038 80 E CA 0.728 57.034 56.400 -0.158 0.000 0.921 80 E CB 0.750 30.258 29.700 -0.320 0.000 0.950 80 E HN 0.097 nan 8.360 nan 0.000 0.438 81 Q N 0.839 120.616 119.800 -0.039 0.000 2.331 81 Q HA 0.575 5.391 4.340 0.793 0.000 0.272 81 Q C -1.265 174.732 176.000 -0.006 0.000 1.062 81 Q CA -0.781 55.018 55.803 -0.006 0.000 0.806 81 Q CB 2.379 31.125 28.738 0.014 0.000 1.312 81 Q HN 0.447 nan 8.270 nan 0.000 0.431 82 S N 1.701 117.401 115.700 -0.001 0.000 2.526 82 S HA 0.705 5.650 4.470 0.793 0.000 0.293 82 S C -0.853 173.750 174.600 0.004 0.000 1.092 82 S CA -0.983 57.216 58.200 -0.002 0.000 0.980 82 S CB 1.571 64.765 63.200 -0.010 0.000 1.048 82 S HN 0.365 nan 8.310 nan 0.000 0.483 83 R N 1.041 121.548 120.500 0.012 0.000 2.774 83 R HA 0.551 5.367 4.340 0.793 0.000 0.272 83 R C -0.984 175.331 176.300 0.025 0.000 1.000 83 R CA -0.971 55.138 56.100 0.016 0.000 0.906 83 R CB 1.322 31.637 30.300 0.026 0.000 1.227 83 R HN 0.496 nan 8.270 nan 0.000 0.468 84 R N -0.188 120.330 120.500 0.029 0.000 2.528 84 R HA 0.439 5.255 4.340 0.793 0.000 0.271 84 R C -0.304 176.041 176.300 0.075 0.000 1.056 84 R CA -0.547 55.581 56.100 0.047 0.000 1.117 84 R CB 0.780 31.097 30.300 0.029 0.000 1.085 84 R HN 0.240 nan 8.270 nan 0.000 0.530 85 V N 2.997 122.959 119.914 0.080 0.000 2.364 85 V HA 0.249 4.845 4.120 0.793 0.000 0.272 85 V C 0.861 176.993 176.094 0.063 0.000 1.036 85 V CA 0.096 62.434 62.300 0.064 0.000 0.880 85 V CB 0.933 32.811 31.823 0.091 0.000 0.991 85 V HN 0.985 nan 8.190 nan 0.000 0.460 86 A N 4.436 127.261 122.820 0.008 0.000 1.874 86 A HA 0.045 4.840 4.320 0.793 0.000 0.214 86 A C 0.962 178.524 177.584 -0.037 0.000 1.189 86 A CA 0.939 52.963 52.037 -0.021 0.000 0.615 86 A CB 0.085 19.003 19.000 -0.136 0.000 0.830 86 A HN 0.715 nan 8.150 nan 0.000 0.443 87 Q N -1.545 118.220 119.800 -0.058 0.000 2.416 87 Q HA 0.579 5.395 4.340 0.793 0.000 0.281 87 Q C -2.207 173.760 176.000 -0.055 0.000 1.067 87 Q CA -0.596 55.170 55.803 -0.062 0.000 0.809 87 Q CB 2.529 31.234 28.738 -0.054 0.000 1.418 87 Q HN 0.109 nan 8.270 nan 0.000 0.411 88 V N 4.067 123.910 119.914 -0.119 0.000 2.443 88 V HA 0.484 5.079 4.120 0.793 0.000 0.293 88 V C -0.643 175.370 176.094 -0.135 0.000 1.021 88 V CA -0.487 61.694 62.300 -0.199 0.000 0.848 88 V CB 1.408 33.006 31.823 -0.375 0.000 0.998 88 V HN 0.628 nan 8.190 nan 0.000 0.424 89 I N 6.541 127.083 120.570 -0.046 0.000 2.378 89 I HA 0.613 5.259 4.170 0.793 0.000 0.291 89 I C -0.244 175.959 176.117 0.143 0.000 0.992 89 I CA -0.600 60.705 61.300 0.008 0.000 1.154 89 I CB 1.632 39.592 38.000 -0.066 0.000 1.315 89 I HN 0.591 nan 8.210 nan 0.000 0.448 90 I N 3.659 124.351 120.570 0.203 0.000 2.740 90 I HA 0.680 5.326 4.170 0.793 0.000 0.303 90 I C -2.795 173.543 176.117 0.367 0.000 1.044 90 I CA -2.848 58.600 61.300 0.248 0.000 1.064 90 I CB 1.907 39.979 38.000 0.120 0.000 1.249 90 I HN 0.184 nan 8.210 nan 0.000 0.433 91 P HA 0.073 nan 4.420 nan 0.000 0.267 91 P C 0.449 177.823 177.300 0.122 0.000 1.200 91 P CA -0.081 63.031 63.100 0.020 0.000 0.772 91 P CB 0.714 32.066 31.700 -0.580 0.000 0.855 92 S N -0.002 115.791 115.700 0.155 0.000 2.515 92 S HA -0.113 4.833 4.470 0.793 0.000 0.231 92 S C 1.412 176.041 174.600 0.049 0.000 0.987 92 S CA 1.365 59.636 58.200 0.119 0.000 0.936 92 S CB -1.260 62.016 63.200 0.126 0.000 0.766 92 S HN 0.610 nan 8.310 nan 0.000 0.528 93 T N -2.025 112.497 114.554 -0.054 0.000 3.067 93 T HA 0.114 4.940 4.350 0.793 0.000 0.257 93 T C 0.423 175.146 174.700 0.037 0.000 1.105 93 T CA -0.287 61.748 62.100 -0.107 0.000 1.104 93 T CB -0.674 67.907 68.868 -0.478 0.000 0.925 93 T HN 0.430 nan 8.240 nan 0.000 0.498 94 Y N 2.624 122.901 120.300 -0.039 0.000 2.526 94 Y HA 0.433 5.459 4.550 0.795 0.000 0.330 94 Y C -0.602 175.330 175.900 0.054 0.000 1.156 94 Y CA -1.215 56.915 58.100 0.050 0.000 1.419 94 Y CB 0.519 38.999 38.460 0.033 0.000 1.250 94 Y HN -0.062 nan 8.280 nan 0.000 0.540 95 V N 9.279 128.743 119.914 -0.750 0.000 2.417 95 V HA 0.330 4.926 4.120 0.793 0.000 0.291 95 V C -2.247 173.295 176.094 -0.919 0.000 1.024 95 V CA -2.307 59.666 62.300 -0.544 0.000 0.861 95 V CB 1.422 33.069 31.823 -0.293 0.000 0.985 95 V HN 0.744 nan 8.190 nan 0.000 0.436 96 P HA 0.288 nan 4.420 nan 0.000 0.267 96 P C 0.952 178.176 177.300 -0.127 0.000 1.209 96 P CA 1.168 64.175 63.100 -0.154 0.000 0.763 96 P CB 0.746 32.508 31.700 0.103 0.000 0.816 97 G N 1.722 110.512 108.800 -0.017 0.000 2.259 97 G HA2 -0.196 4.240 3.960 0.793 0.000 0.217 97 G HA3 -0.196 4.240 3.960 0.793 0.000 0.217 97 G C 0.387 175.223 174.900 -0.106 0.000 1.001 97 G CA 0.263 45.341 45.100 -0.036 0.000 0.627 97 G HN 0.773 nan 8.290 nan 0.000 0.501 98 T N -1.733 112.698 114.554 -0.204 0.000 2.923 98 T HA 0.610 5.436 4.350 0.793 0.000 0.281 98 T C 1.311 175.948 174.700 -0.105 0.000 0.995 98 T CA 0.961 62.934 62.100 -0.212 0.000 0.985 98 T CB 1.571 70.290 68.868 -0.249 0.000 1.114 98 T HN 0.821 nan 8.240 nan 0.000 0.548 99 T N -2.429 111.998 114.554 -0.211 0.000 3.054 99 T HA 0.241 5.067 4.350 0.793 0.000 0.255 99 T C 0.500 175.205 174.700 0.008 0.000 1.035 99 T CA -0.444 61.547 62.100 -0.183 0.000 0.941 99 T CB -0.576 67.793 68.868 -0.833 0.000 1.026 99 T HN 0.666 nan 8.240 nan 0.000 0.533 100 N N 1.347 120.041 118.700 -0.010 0.000 2.479 100 N HA 0.072 5.288 4.740 0.793 0.000 0.285 100 N C -0.709 174.839 175.510 0.064 0.000 1.075 100 N CA -0.492 52.535 53.050 -0.038 0.000 0.967 100 N CB 0.192 38.593 38.487 -0.145 0.000 1.137 100 N HN 0.257 nan 8.380 nan 0.000 0.472 101 H N 0.882 119.993 119.070 0.069 0.000 2.819 101 H HA -0.157 4.874 4.556 0.792 0.000 0.323 101 H C -1.035 174.252 175.328 -0.069 0.000 1.243 101 H CA 0.422 56.408 56.048 -0.103 0.000 1.163 101 H CB -1.320 28.328 29.762 -0.190 0.000 1.493 101 H HN 0.676 nan 8.280 nan 0.000 0.434 102 D N 1.089 121.506 120.400 0.028 0.000 2.631 102 D HA 0.441 5.557 4.640 0.793 0.000 0.227 102 D C 0.243 176.454 176.300 -0.149 0.000 1.146 102 D CA -0.148 53.834 54.000 -0.029 0.000 1.009 102 D CB -0.097 40.795 40.800 0.153 0.000 1.057 102 D HN 0.492 nan 8.370 nan 0.000 0.509 103 I N 0.542 120.942 120.570 -0.283 0.000 2.769 103 I HA 0.739 5.385 4.170 0.793 0.000 0.298 103 I C -1.716 174.354 176.117 -0.078 0.000 1.128 103 I CA -0.784 60.373 61.300 -0.239 0.000 1.031 103 I CB 1.820 39.465 38.000 -0.591 0.000 1.235 103 I HN 0.181 nan 8.210 nan 0.000 0.423 104 A N 6.436 129.301 122.820 0.076 0.000 2.486 104 A HA 0.752 5.547 4.320 0.793 0.000 0.300 104 A C -2.140 175.548 177.584 0.174 0.000 1.048 104 A CA -0.473 51.656 52.037 0.153 0.000 0.696 104 A CB 1.721 20.869 19.000 0.246 0.000 1.278 104 A HN 0.642 nan 8.150 nan 0.000 0.405 105 L N 2.840 124.155 121.223 0.154 0.000 2.325 105 L HA 0.715 5.531 4.340 0.793 0.000 0.281 105 L C -1.644 175.348 176.870 0.202 0.000 1.004 105 L CA -0.541 54.391 54.840 0.152 0.000 0.823 105 L CB 1.309 43.351 42.059 -0.028 0.000 1.236 105 L HN 0.503 nan 8.230 nan 0.000 0.415 106 L N 5.309 126.696 121.223 0.274 0.000 2.313 106 L HA 0.542 5.358 4.340 0.793 0.000 0.283 106 L C 0.092 177.077 176.870 0.193 0.000 1.013 106 L CA -0.238 54.716 54.840 0.189 0.000 0.816 106 L CB 1.222 43.352 42.059 0.119 0.000 1.236 106 L HN 0.620 nan 8.230 nan 0.000 0.419 107 R N 3.412 123.891 120.500 -0.035 0.000 2.229 107 R HA 0.574 5.389 4.340 0.793 0.000 0.328 107 R C -0.575 175.532 176.300 -0.322 0.000 1.009 107 R CA -0.562 55.176 56.100 -0.603 0.000 0.864 107 R CB 0.721 30.620 30.300 -0.668 0.000 1.085 107 R HN 0.592 nan 8.270 nan 0.000 0.453 108 L N 2.834 123.862 121.223 -0.325 0.000 2.475 108 L HA 0.084 4.900 4.340 0.793 0.000 0.253 108 L C 1.894 178.685 176.870 -0.133 0.000 1.198 108 L CA -0.511 54.247 54.840 -0.137 0.000 0.814 108 L CB 0.490 42.495 42.059 -0.090 0.000 1.134 108 L HN 0.701 nan 8.230 nan 0.000 0.478 109 H N 0.002 119.008 119.070 -0.107 0.000 2.343 109 H HA 0.107 5.138 4.556 0.792 0.000 0.303 109 H C -0.061 175.214 175.328 -0.089 0.000 1.068 109 H CA 1.050 57.046 56.048 -0.087 0.000 1.359 109 H CB 0.791 30.524 29.762 -0.048 0.000 1.402 109 H HN 0.449 nan 8.280 nan 0.000 0.515 110 Q N 1.020 120.889 119.800 0.115 0.000 2.397 110 Q HA 0.350 5.166 4.340 0.793 0.000 0.275 110 Q C -2.453 173.544 176.000 -0.005 0.000 1.090 110 Q CA -2.215 53.620 55.803 0.054 0.000 0.809 110 Q CB 2.592 31.375 28.738 0.074 0.000 1.362 110 Q HN 0.270 nan 8.270 nan 0.000 0.431 111 P HA 0.055 nan 4.420 nan 0.000 0.271 111 P C -0.116 177.188 177.300 0.007 0.000 1.233 111 P CA -0.178 62.910 63.100 -0.019 0.000 0.789 111 P CB 0.586 32.277 31.700 -0.015 0.000 0.951 112 V N -1.411 118.514 119.914 0.019 0.000 3.096 112 V HA 0.561 5.156 4.120 0.793 0.000 0.319 112 V C -0.071 176.045 176.094 0.036 0.000 1.082 112 V CA -0.868 61.451 62.300 0.031 0.000 1.022 112 V CB 1.435 33.285 31.823 0.045 0.000 1.103 112 V HN 0.244 nan 8.190 nan 0.000 0.455 113 V N 2.531 122.467 119.914 0.038 0.000 2.483 113 V HA 0.432 5.028 4.120 0.793 0.000 0.295 113 V C 0.114 176.237 176.094 0.049 0.000 1.035 113 V CA -0.551 61.772 62.300 0.039 0.000 0.896 113 V CB 1.403 33.246 31.823 0.033 0.000 0.986 113 V HN 0.754 nan 8.190 nan 0.000 0.447 114 L N 4.795 126.049 121.223 0.052 0.000 2.350 114 L HA 0.680 5.495 4.340 0.793 0.000 0.275 114 L C 0.537 177.439 176.870 0.053 0.000 1.099 114 L CA 0.119 54.995 54.840 0.059 0.000 0.808 114 L CB 1.498 43.596 42.059 0.064 0.000 1.149 114 L HN 0.922 nan 8.230 nan 0.000 0.442 115 T N -2.884 111.703 114.554 0.055 0.000 2.681 115 T HA 0.222 5.048 4.350 0.793 0.000 0.296 115 T C 0.211 174.931 174.700 0.033 0.000 1.157 115 T CA -0.670 61.465 62.100 0.059 0.000 1.025 115 T CB 1.374 70.293 68.868 0.085 0.000 1.441 115 T HN 0.413 nan 8.240 nan 0.000 0.504 116 D N -0.375 120.040 120.400 0.024 0.000 2.378 116 D HA 0.076 5.191 4.640 0.793 0.000 0.222 116 D C 0.925 177.028 176.300 -0.328 0.000 0.980 116 D CA 1.168 55.096 54.000 -0.120 0.000 0.907 116 D CB -0.154 40.560 40.800 -0.142 0.000 0.899 116 D HN 0.650 nan 8.370 nan 0.000 0.527 117 H N -1.933 117.107 119.070 -0.050 0.000 2.893 117 H HA 0.351 5.379 4.556 0.786 0.000 0.270 117 H C -0.530 174.761 175.328 -0.061 0.000 1.095 117 H CA -0.066 55.937 56.048 -0.075 0.000 1.186 117 H CB 1.090 30.818 29.762 -0.056 0.000 1.562 117 H HN -0.184 nan 8.280 nan 0.000 0.536 118 V N 1.634 121.572 119.914 0.039 0.000 2.509 118 V HA 0.365 4.960 4.120 0.793 0.000 0.289 118 V C -0.913 175.217 176.094 0.061 0.000 1.026 118 V CA -0.718 61.614 62.300 0.052 0.000 0.872 118 V CB 1.885 33.751 31.823 0.072 0.000 1.017 118 V HN -0.081 nan 8.190 nan 0.000 0.436 119 V N 6.491 126.457 119.914 0.087 0.000 2.925 119 V HA 0.615 5.210 4.120 0.793 0.000 0.311 119 V C -2.589 173.674 176.094 0.282 0.000 1.104 119 V CA -1.992 60.404 62.300 0.160 0.000 0.954 119 V CB 3.055 34.971 31.823 0.154 0.000 1.022 119 V HN 0.649 nan 8.190 nan 0.000 0.427 120 P HA 0.463 nan 4.420 nan 0.000 0.281 120 P C -1.209 176.235 177.300 0.239 0.000 1.264 120 P CA -0.635 62.620 63.100 0.258 0.000 0.824 120 P CB 0.909 32.714 31.700 0.175 0.000 1.092 121 L N 1.926 123.216 121.223 0.112 0.000 2.289 121 L HA 0.345 5.161 4.340 0.793 0.000 0.285 121 L C -0.732 176.075 176.870 -0.104 0.000 1.049 121 L CA -0.625 54.068 54.840 -0.245 0.000 0.804 121 L CB 0.337 42.113 42.059 -0.471 0.000 1.195 121 L HN 0.430 nan 8.230 nan 0.000 0.428 122 C N 5.109 124.311 119.300 -0.164 0.000 2.634 122 C HA 0.200 5.136 4.460 0.793 0.000 0.418 122 C C 0.413 175.475 174.990 0.120 0.000 1.373 122 C CA -0.655 58.341 59.018 -0.038 0.000 1.756 122 C CB -0.665 26.968 27.740 -0.178 0.000 2.589 122 C HN 0.664 nan 8.230 nan 0.000 0.602 123 L N 8.284 129.598 121.223 0.153 0.000 2.261 123 L HA 0.450 5.266 4.340 0.793 0.000 0.289 123 L C -1.533 175.479 176.870 0.237 0.000 1.059 123 L CA -1.071 53.878 54.840 0.182 0.000 0.816 123 L CB 0.349 42.489 42.059 0.134 0.000 1.191 123 L HN 0.532 nan 8.230 nan 0.000 0.431 124 P HA 0.145 nan 4.420 nan 0.000 0.276 124 P C -0.916 176.488 177.300 0.172 0.000 1.261 124 P CA -0.597 62.678 63.100 0.291 0.000 0.800 124 P CB 0.747 32.581 31.700 0.224 0.000 1.066 125 E N 0.190 120.473 120.200 0.138 0.000 2.354 125 E HA 0.032 4.858 4.350 0.793 0.000 0.269 125 E C 1.435 178.094 176.600 0.099 0.000 1.036 125 E CA -0.395 56.060 56.400 0.091 0.000 0.876 125 E CB 0.633 30.356 29.700 0.038 0.000 1.009 125 E HN 0.290 nan 8.360 nan 0.000 0.416 126 R N 1.687 122.229 120.500 0.070 0.000 2.112 126 R HA -0.222 4.594 4.340 0.793 0.000 0.242 126 R C 1.995 178.298 176.300 0.005 0.000 1.137 126 R CA 2.783 58.907 56.100 0.041 0.000 0.944 126 R CB -0.570 29.754 30.300 0.040 0.000 0.857 126 R HN 0.789 nan 8.270 nan 0.000 0.435 127 T N -0.922 113.641 114.554 0.014 0.000 2.684 127 T HA -0.218 4.608 4.350 0.793 0.000 0.267 127 T C 0.957 175.646 174.700 -0.020 0.000 1.036 127 T CA 0.790 62.885 62.100 -0.009 0.000 1.148 127 T CB -0.644 68.228 68.868 0.007 0.000 0.863 127 T HN 0.221 nan 8.240 nan 0.000 0.436 128 F N 3.140 123.000 119.950 -0.151 0.000 2.563 128 F HA 0.439 5.441 4.527 0.791 0.000 0.363 128 F C 0.011 175.634 175.800 -0.294 0.000 1.123 128 F CA -0.600 57.257 58.000 -0.239 0.000 1.307 128 F CB 0.162 39.005 39.000 -0.260 0.000 1.115 128 F HN 0.137 nan 8.300 nan 0.000 0.592 135 F N 1.285 121.247 119.950 0.019 0.000 2.425 135 F HA 0.596 5.599 4.527 0.792 0.000 0.331 135 F C 0.162 175.983 175.800 0.035 0.000 1.085 135 F CA -0.274 57.747 58.000 0.035 0.000 1.028 135 F CB 2.146 41.184 39.000 0.064 0.000 1.177 135 F HN -0.138 nan 8.300 nan 0.000 0.487 136 S N 1.846 117.656 115.700 0.183 0.000 2.627 136 S HA 0.730 5.676 4.470 0.793 0.000 0.283 136 S C -1.107 173.481 174.600 -0.020 0.000 1.127 136 S CA -0.834 57.374 58.200 0.012 0.000 0.863 136 S CB 1.839 64.822 63.200 -0.362 0.000 1.121 136 S HN 0.381 nan 8.310 nan 0.000 0.479 137 L N 1.728 122.974 121.223 0.038 0.000 2.317 137 L HA 0.734 5.550 4.340 0.793 0.000 0.281 137 L C -0.958 175.903 176.870 -0.015 0.000 1.024 137 L CA -0.836 54.028 54.840 0.039 0.000 0.810 137 L CB 1.504 43.612 42.059 0.082 0.000 1.240 137 L HN 0.310 nan 8.230 nan 0.000 0.427 138 V N 1.006 120.931 119.914 0.018 0.000 2.715 138 V HA 0.734 5.330 4.120 0.793 0.000 0.310 138 V C -0.210 175.910 176.094 0.043 0.000 1.054 138 V CA -0.462 61.884 62.300 0.077 0.000 0.928 138 V CB 1.977 33.895 31.823 0.158 0.000 1.007 138 V HN 0.939 nan 8.190 nan 0.000 0.437 139 S N 0.977 116.694 115.700 0.030 0.000 2.618 139 S HA 1.029 5.975 4.470 0.793 0.000 0.277 139 S C -0.278 174.237 174.600 -0.142 0.000 1.138 139 S CA -0.260 57.887 58.200 -0.088 0.000 0.844 139 S CB 2.200 65.317 63.200 -0.137 0.000 1.127 139 S HN 1.703 nan 8.310 nan 0.000 0.474 140 G N -0.489 108.120 108.800 -0.320 0.000 2.315 140 G HA2 0.406 4.842 3.960 0.793 0.000 0.294 140 G HA3 0.406 4.842 3.960 0.793 0.000 0.294 140 G C -1.912 172.718 174.900 -0.451 0.000 1.300 140 G CA -0.777 44.119 45.100 -0.340 0.000 0.843 140 G HN 0.640 nan 8.290 nan 0.000 0.527 141 W N 1.244 122.551 121.300 0.011 0.000 2.128 141 W HA 0.475 5.063 4.660 -0.121 0.000 0.356 141 W C 0.712 177.229 176.519 -0.003 0.000 0.891 141 W CA -0.283 57.057 57.345 -0.009 0.000 2.408 141 W CB 1.091 30.537 29.460 -0.023 0.000 1.234 141 W HN 0.834 nan 8.180 nan 0.000 0.597 142 G N 0.755 109.640 108.800 0.142 0.000 2.537 142 G HA2 0.287 4.723 3.960 0.793 0.000 0.297 142 G HA3 0.287 4.723 3.960 0.793 0.000 0.297 142 G C -0.021 174.922 174.900 0.071 0.000 1.310 142 G CA -0.506 44.656 45.100 0.103 0.000 1.027 142 G HN 0.007 nan 8.290 nan 0.000 0.505 143 Q N -0.959 118.873 119.800 0.054 0.000 2.326 143 Q HA 0.015 4.831 4.340 0.793 0.000 0.314 143 Q C 0.895 176.913 176.000 0.030 0.000 1.091 143 Q CA 0.224 56.049 55.803 0.037 0.000 0.974 143 Q CB 0.787 29.542 28.738 0.029 0.000 1.220 143 Q HN 0.370 nan 8.270 nan 0.000 0.398 144 L N 2.222 123.459 121.223 0.023 0.000 2.567 144 L HA 0.218 5.034 4.340 0.793 0.000 0.225 144 L C 0.094 176.970 176.870 0.010 0.000 1.119 144 L CA 0.326 55.175 54.840 0.015 0.000 0.871 144 L CB 0.225 42.291 42.059 0.013 0.000 1.036 144 L HN 0.434 nan 8.230 nan 0.000 0.459 145 L N -1.646 119.583 121.223 0.011 0.000 2.582 145 L HA 0.194 5.009 4.340 0.793 0.000 0.257 145 L C 0.498 177.373 176.870 0.007 0.000 0.974 145 L CA -0.633 54.211 54.840 0.006 0.000 0.851 145 L CB 2.099 44.159 42.059 0.002 0.000 1.424 145 L HN -0.235 nan 8.230 nan 0.000 0.412 146 D N 0.888 121.291 120.400 0.004 0.000 2.347 146 D HA -0.207 4.909 4.640 0.793 0.000 0.189 146 D C 0.598 176.901 176.300 0.004 0.000 1.020 146 D CA 2.021 56.023 54.000 0.002 0.000 0.875 146 D CB 0.403 41.199 40.800 -0.005 0.000 0.928 146 D HN 0.453 nan 8.370 nan 0.000 0.454 150 A N 0.107 122.934 122.820 0.012 0.000 2.354 150 A HA 0.714 5.510 4.320 0.793 0.000 0.269 150 A C 1.051 178.652 177.584 0.027 0.000 1.109 150 A CA 0.660 52.707 52.037 0.017 0.000 0.800 150 A CB -0.118 18.890 19.000 0.013 0.000 1.045 150 A HN 1.887 nan 8.150 nan 0.000 0.489 151 T N 0.073 114.648 114.554 0.035 0.000 2.748 151 T HA 0.539 5.364 4.350 0.793 0.000 0.304 151 T C 0.511 175.254 174.700 0.071 0.000 1.041 151 T CA 0.006 62.142 62.100 0.060 0.000 1.033 151 T CB 0.672 69.577 68.868 0.062 0.000 0.995 151 T HN 1.361 nan 8.240 nan 0.000 0.536 152 A N 0.382 123.271 122.820 0.115 0.000 2.247 152 A HA 0.755 5.550 4.320 0.793 0.000 0.313 152 A C 0.971 178.663 177.584 0.180 0.000 1.109 152 A CA -0.998 51.111 52.037 0.121 0.000 0.890 152 A CB 0.492 19.554 19.000 0.102 0.000 1.239 152 A HN 0.907 nan 8.150 nan 0.000 0.506 153 L N -1.275 120.038 121.223 0.151 0.000 2.624 153 L HA 0.253 5.068 4.340 0.793 0.000 0.222 153 L C 0.809 177.778 176.870 0.165 0.000 1.046 153 L CA 0.367 55.263 54.840 0.094 0.000 0.872 153 L CB -0.004 42.060 42.059 0.008 0.000 1.190 153 L HN 0.689 nan 8.230 nan 0.000 0.487 154 E N 0.954 121.225 120.200 0.118 0.000 2.250 154 E HA 0.283 5.109 4.350 0.793 0.000 0.269 154 E C -1.067 175.562 176.600 0.048 0.000 1.018 154 E CA -0.875 55.500 56.400 -0.042 0.000 0.873 154 E CB 2.387 32.014 29.700 -0.122 0.000 1.134 154 E HN -0.127 nan 8.360 nan 0.000 0.403 155 L N 2.801 123.967 121.223 -0.096 0.000 2.410 155 L HA 0.115 4.931 4.340 0.793 0.000 0.273 155 L C -0.768 175.916 176.870 -0.311 0.000 1.152 155 L CA 0.578 55.078 54.840 -0.568 0.000 0.855 155 L CB 0.282 42.107 42.059 -0.389 0.000 1.129 155 L HN 0.442 nan 8.230 nan 0.000 0.463 156 M N 5.743 125.125 119.600 -0.363 0.000 2.404 156 M HA 0.459 5.415 4.480 0.793 0.000 0.338 156 M C -0.771 175.427 176.300 -0.169 0.000 1.150 156 M CA -0.517 54.676 55.300 -0.178 0.000 1.016 156 M CB 1.497 34.029 32.600 -0.113 0.000 1.672 156 M HN 0.437 nan 8.290 nan 0.000 0.448 157 V N 4.674 124.524 119.914 -0.106 0.000 2.656 157 V HA 0.755 5.351 4.120 0.793 0.000 0.307 157 V C -1.902 174.175 176.094 -0.029 0.000 1.051 157 V CA -0.800 61.453 62.300 -0.078 0.000 0.893 157 V CB 2.505 34.269 31.823 -0.098 0.000 0.999 157 V HN 0.785 nan 8.190 nan 0.000 0.426 158 L N 5.522 126.750 121.223 0.008 0.000 2.410 158 L HA 0.578 5.393 4.340 0.793 0.000 0.270 158 L C -0.460 176.460 176.870 0.084 0.000 0.983 158 L CA -0.038 54.831 54.840 0.049 0.000 0.822 158 L CB 2.056 44.164 42.059 0.082 0.000 1.285 158 L HN 0.755 nan 8.230 nan 0.000 0.409 159 N N 3.567 122.323 118.700 0.094 0.000 2.420 159 N HA 0.520 5.736 4.740 0.793 0.000 0.249 159 N C -0.955 174.735 175.510 0.300 0.000 1.033 159 N CA -0.504 52.626 53.050 0.133 0.000 0.944 159 N CB 0.881 39.367 38.487 -0.003 0.000 1.113 159 N HN 0.528 nan 8.380 nan 0.000 0.502 160 V N 2.208 122.313 119.914 0.317 0.000 2.667 160 V HA 0.708 5.303 4.120 0.793 0.000 0.308 160 V C -2.458 173.835 176.094 0.333 0.000 1.048 160 V CA -2.414 60.101 62.300 0.359 0.000 0.928 160 V CB 1.616 33.584 31.823 0.241 0.000 1.004 160 V HN 0.485 nan 8.190 nan 0.000 0.444 161 P HA 0.358 nan 4.420 nan 0.000 0.284 161 P C -0.802 176.398 177.300 -0.166 0.000 1.253 161 P CA -0.458 62.434 63.100 -0.347 0.000 0.800 161 P CB 1.349 32.681 31.700 -0.614 0.000 0.961 162 R N 2.328 122.728 120.500 -0.168 0.000 2.528 162 R HA 0.563 5.379 4.340 0.793 0.000 0.271 162 R C -0.850 175.347 176.300 -0.172 0.000 1.056 162 R CA -0.602 55.449 56.100 -0.081 0.000 1.117 162 R CB 0.323 30.546 30.300 -0.128 0.000 1.085 162 R HN 0.369 nan 8.270 nan 0.000 0.530 163 L N 2.644 123.775 121.223 -0.154 0.000 2.371 163 L HA 0.473 5.288 4.340 0.793 0.000 0.262 163 L C -0.196 176.569 176.870 -0.175 0.000 1.006 163 L CA -0.461 54.247 54.840 -0.220 0.000 0.818 163 L CB 2.012 43.842 42.059 -0.381 0.000 1.354 163 L HN 0.625 nan 8.230 nan 0.000 0.415 164 M N 0.513 120.010 119.600 -0.173 0.000 2.274 164 M HA 0.207 5.163 4.480 0.793 0.000 0.344 164 M C 1.123 177.343 176.300 -0.132 0.000 1.161 164 M CA -0.314 54.902 55.300 -0.140 0.000 1.126 164 M CB 1.595 34.117 32.600 -0.130 0.000 1.522 164 M HN 0.766 nan 8.290 nan 0.000 0.461 165 T N 0.445 114.941 114.554 -0.096 0.000 2.737 165 T HA -0.218 4.607 4.350 0.793 0.000 0.269 165 T C 1.539 176.189 174.700 -0.083 0.000 1.040 165 T CA 1.622 63.673 62.100 -0.081 0.000 1.142 165 T CB -0.158 68.682 68.868 -0.046 0.000 0.861 165 T HN 0.649 nan 8.240 nan 0.000 0.456 166 Q N 0.464 120.218 119.800 -0.078 0.000 2.061 166 Q HA -0.162 4.654 4.340 0.793 0.000 0.204 166 Q C 2.216 178.171 176.000 -0.076 0.000 0.984 166 Q CA 1.512 57.277 55.803 -0.064 0.000 0.846 166 Q CB -0.147 28.556 28.738 -0.059 0.000 0.902 166 Q HN 0.514 nan 8.270 nan 0.000 0.421 167 D N -0.294 120.043 120.400 -0.105 0.000 2.144 167 D HA -0.141 4.974 4.640 0.793 0.000 0.200 167 D C 1.943 178.139 176.300 -0.174 0.000 0.978 167 D CA 0.680 54.606 54.000 -0.123 0.000 0.833 167 D CB -0.254 40.455 40.800 -0.152 0.000 0.961 167 D HN 0.281 nan 8.370 nan 0.000 0.470 168 c N 0.881 119.337 118.600 -0.239 0.000 2.442 168 c HA -0.028 5.018 4.570 0.793 0.000 0.279 168 c C 1.306 175.340 174.090 -0.092 0.000 1.237 168 c CA -0.158 55.979 56.329 -0.319 0.000 1.722 168 c CB -1.007 41.333 42.510 -0.284 0.000 2.056 168 c HN 0.167 nan 8.230 nan 0.000 0.469 169 L N 2.879 124.068 121.223 -0.057 0.000 2.601 169 L HA 0.155 4.971 4.340 0.793 0.000 0.277 169 L C -1.095 175.775 176.870 0.001 0.000 1.219 169 L CA -0.850 53.986 54.840 -0.007 0.000 0.915 169 L CB -0.633 41.422 42.059 -0.008 0.000 1.160 169 L HN 0.433 nan 8.230 nan 0.000 0.494 176 I N 2.143 122.839 120.570 0.210 0.000 2.282 176 I HA 0.136 4.781 4.170 0.793 0.000 0.290 176 I C 1.489 177.681 176.117 0.125 0.000 1.090 176 I CA -0.086 61.340 61.300 0.209 0.000 1.231 176 I CB -0.446 37.622 38.000 0.114 0.000 1.434 176 I HN 0.564 nan 8.210 nan 0.000 0.487 177 T N 2.557 117.192 114.554 0.135 0.000 2.793 177 T HA 0.158 4.984 4.350 0.793 0.000 0.299 177 T C 1.220 175.918 174.700 -0.003 0.000 1.038 177 T CA -0.424 61.714 62.100 0.064 0.000 0.948 177 T CB 0.987 69.917 68.868 0.104 0.000 1.231 177 T HN 0.613 nan 8.240 nan 0.000 0.538 178 E N -0.268 119.840 120.200 -0.153 0.000 2.502 178 E HA -0.070 4.755 4.350 0.793 0.000 0.194 178 E C 0.081 176.448 176.600 -0.388 0.000 1.062 178 E CA 0.511 56.737 56.400 -0.291 0.000 0.867 178 E CB -0.373 29.079 29.700 -0.413 0.000 0.888 178 E HN 0.805 nan 8.360 nan 0.000 0.510 179 Y N 0.571 120.899 120.300 0.047 0.000 2.607 179 Y HA 0.422 5.447 4.550 0.792 0.000 0.266 179 Y C 0.723 176.717 175.900 0.156 0.000 1.178 179 Y CA -0.054 58.100 58.100 0.090 0.000 1.226 179 Y CB 0.239 38.688 38.460 -0.019 0.000 1.144 179 Y HN -0.058 nan 8.280 nan 0.000 0.528 180 M N -0.613 119.118 119.600 0.218 0.000 2.755 180 M HA 0.568 5.524 4.480 0.793 0.000 0.273 180 M C -1.508 174.919 176.300 0.212 0.000 1.278 180 M CA -1.027 54.383 55.300 0.182 0.000 0.819 180 M CB 3.180 35.882 32.600 0.169 0.000 1.694 180 M HN -0.057 nan 8.290 nan 0.000 0.460 181 F N -1.425 118.531 119.950 0.010 0.000 2.741 181 F HA 0.814 5.816 4.527 0.793 0.000 0.311 181 F C -2.030 173.751 175.800 -0.032 0.000 1.149 181 F CA -1.403 56.570 58.000 -0.044 0.000 0.930 181 F CB 0.793 39.745 39.000 -0.080 0.000 1.312 181 F HN 0.604 nan 8.300 nan 0.000 0.450 182 c N 2.126 120.828 118.600 0.169 0.000 2.411 182 c HA 0.988 6.034 4.570 0.793 0.000 0.330 182 c C -0.151 174.037 174.090 0.162 0.000 1.224 182 c CA -0.193 56.163 56.329 0.046 0.000 1.770 182 c CB 0.603 43.026 42.510 -0.144 0.000 2.297 182 c HN 1.124 nan 8.230 nan 0.000 0.507 183 A N 2.244 125.209 122.820 0.242 0.000 2.442 183 A HA 0.704 5.500 4.320 0.793 0.000 0.284 183 A C -1.478 176.295 177.584 0.315 0.000 1.058 183 A CA -0.389 51.783 52.037 0.225 0.000 0.738 183 A CB 0.432 19.557 19.000 0.208 0.000 1.242 183 A HN 0.756 nan 8.150 nan 0.000 0.421 184 Y N 1.204 121.617 120.300 0.190 0.000 2.335 184 Y HA 0.403 5.427 4.550 0.791 0.000 0.323 184 Y C 1.602 177.352 175.900 -0.250 0.000 1.224 184 Y CA 0.469 58.603 58.100 0.058 0.000 1.241 184 Y CB 1.738 40.235 38.460 0.062 0.000 1.235 184 Y HN 0.714 nan 8.280 nan 0.000 0.492 185 S N -1.655 113.913 115.700 -0.221 0.000 2.539 185 S HA -0.021 4.925 4.470 0.793 0.000 0.221 185 S C 0.340 174.862 174.600 -0.131 0.000 0.987 185 S CA -0.046 57.889 58.200 -0.441 0.000 0.929 185 S CB -0.221 62.586 63.200 -0.655 0.000 0.832 185 S HN 0.741 nan 8.310 nan 0.000 0.492 186 D N 2.039 122.431 120.400 -0.013 0.000 2.413 186 D HA 0.252 5.367 4.640 0.793 0.000 0.237 186 D C 0.990 177.290 176.300 -0.001 0.000 1.171 186 D CA -0.024 53.980 54.000 0.007 0.000 0.839 186 D CB -0.976 39.846 40.800 0.036 0.000 0.950 186 D HN 0.394 nan 8.370 nan 0.000 0.499 187 G N 1.509 110.305 108.800 -0.006 0.000 2.296 187 G HA2 -0.360 4.076 3.960 0.793 0.000 0.263 187 G HA3 -0.360 4.076 3.960 0.793 0.000 0.263 187 G C -0.029 174.863 174.900 -0.014 0.000 0.887 187 G CA 0.033 45.131 45.100 -0.004 0.000 1.318 187 G HN 0.456 nan 8.290 nan 0.000 0.403 188 K N 0.803 121.153 120.400 -0.084 0.000 2.586 188 K HA 0.253 5.048 4.320 0.793 0.000 0.280 188 K C 0.385 177.081 176.600 0.160 0.000 0.972 188 K CA 1.253 57.536 56.287 -0.007 0.000 1.040 188 K CB 0.361 32.763 32.500 -0.163 0.000 0.870 188 K HN 0.668 nan 8.250 nan 0.000 0.497 189 D N -0.417 120.070 120.400 0.144 0.000 2.913 189 D HA 0.164 5.280 4.640 0.793 0.000 0.293 189 D C -1.302 175.077 176.300 0.132 0.000 1.238 189 D CA -0.405 53.697 54.000 0.170 0.000 0.738 189 D CB 0.989 41.859 40.800 0.116 0.000 1.254 189 D HN 0.306 nan 8.370 nan 0.000 0.429 190 S N -0.403 115.379 115.700 0.138 0.000 2.713 190 S HA 0.782 5.728 4.470 0.793 0.000 0.283 190 S C -0.478 174.155 174.600 0.054 0.000 1.161 190 S CA -0.461 57.804 58.200 0.107 0.000 0.999 190 S CB 1.490 64.784 63.200 0.157 0.000 1.039 190 S HN 0.597 nan 8.310 nan 0.000 0.548 191 c N 0.475 119.102 118.600 0.045 0.000 3.311 191 c HA 0.570 5.616 4.570 0.793 0.000 0.366 191 c C -0.777 173.338 174.090 0.042 0.000 1.694 191 c CA -0.882 55.467 56.329 0.034 0.000 1.244 191 c CB 1.228 43.757 42.510 0.031 0.000 2.038 191 c HN 0.992 nan 8.230 nan 0.000 0.436 192 K N 0.359 120.784 120.400 0.041 0.000 2.414 192 K HA 0.420 5.215 4.320 0.793 0.000 0.272 192 K C 1.026 177.661 176.600 0.058 0.000 0.993 192 K CA 1.588 57.907 56.287 0.053 0.000 0.964 192 K CB 0.153 32.678 32.500 0.042 0.000 0.925 192 K HN 1.547 nan 8.250 nan 0.000 0.487 193 G N 2.987 111.826 108.800 0.065 0.000 2.234 193 G HA2 -0.219 4.217 3.960 0.793 0.000 0.235 193 G HA3 -0.219 4.217 3.960 0.793 0.000 0.235 193 G C 0.477 175.434 174.900 0.095 0.000 0.997 193 G CA 0.359 45.504 45.100 0.074 0.000 0.623 193 G HN 0.786 nan 8.290 nan 0.000 0.514 194 D N 0.691 121.140 120.400 0.082 0.000 2.355 194 D HA 0.177 5.293 4.640 0.793 0.000 0.206 194 D C 1.330 177.683 176.300 0.088 0.000 1.010 194 D CA 0.643 54.693 54.000 0.083 0.000 0.875 194 D CB 0.125 40.968 40.800 0.073 0.000 0.966 194 D HN 0.328 nan 8.370 nan 0.000 0.512 195 S N -0.345 115.408 115.700 0.087 0.000 2.643 195 S HA 0.174 5.120 4.470 0.793 0.000 0.310 195 S C 1.544 176.168 174.600 0.040 0.000 1.253 195 S CA 1.107 59.365 58.200 0.097 0.000 1.047 195 S CB 0.651 63.933 63.200 0.137 0.000 0.767 195 S HN 0.532 nan 8.310 nan 0.000 0.498 196 G N 2.254 111.088 108.800 0.056 0.000 2.299 196 G HA2 -0.211 4.225 3.960 0.793 0.000 0.237 196 G HA3 -0.211 4.225 3.960 0.793 0.000 0.237 196 G C 0.493 175.470 174.900 0.128 0.000 1.027 196 G CA 0.202 45.340 45.100 0.062 0.000 0.619 196 G HN 1.169 nan 8.290 nan 0.000 0.513 197 G N 1.265 110.148 108.800 0.139 0.000 2.653 197 G HA2 0.585 5.020 3.960 0.793 0.000 0.265 197 G HA3 0.585 5.020 3.960 0.793 0.000 0.265 197 G C -1.757 173.267 174.900 0.207 0.000 1.237 197 G CA -0.033 45.167 45.100 0.166 0.000 0.946 197 G HN 0.467 nan 8.290 nan 0.000 0.522 198 P HA 0.183 nan 4.420 nan 0.000 0.281 198 P C -1.191 176.270 177.300 0.268 0.000 1.264 198 P CA -0.287 62.963 63.100 0.250 0.000 0.824 198 P CB 1.589 33.438 31.700 0.248 0.000 1.092 199 H N 0.599 119.772 119.070 0.171 0.000 2.970 199 H HA 0.579 5.611 4.556 0.794 0.000 0.315 199 H C -1.697 173.736 175.328 0.174 0.000 0.992 199 H CA -0.555 55.560 56.048 0.113 0.000 1.363 199 H CB 0.830 30.605 29.762 0.020 0.000 1.532 199 H HN 0.472 nan 8.280 nan 0.000 0.514 200 A N 4.180 127.088 122.820 0.146 0.000 2.330 200 A HA 0.598 5.393 4.320 0.793 0.000 0.327 200 A C -0.350 177.465 177.584 0.384 0.000 1.155 200 A CA -0.612 51.593 52.037 0.281 0.000 0.803 200 A CB 1.006 20.180 19.000 0.290 0.000 1.208 200 A HN 0.628 nan 8.150 nan 0.000 0.477 201 T N 1.498 116.269 114.554 0.361 0.000 2.823 201 T HA 0.432 5.258 4.350 0.793 0.000 0.279 201 T C -0.817 173.913 174.700 0.049 0.000 0.998 201 T CA -0.097 62.132 62.100 0.215 0.000 0.994 201 T CB 0.786 69.740 68.868 0.143 0.000 0.960 201 T HN 0.671 nan 8.240 nan 0.000 0.448 202 H N 1.952 120.722 119.070 -0.499 0.000 2.552 202 H HA 0.492 5.525 4.556 0.795 0.000 0.311 202 H C -1.666 173.503 175.328 -0.265 0.000 1.071 202 H CA -0.683 54.767 56.048 -0.996 0.000 1.307 202 H CB 0.172 29.044 29.762 -1.484 0.000 1.416 202 H HN 0.599 nan 8.280 nan 0.000 0.464 203 Y N 4.394 124.424 120.300 -0.449 0.000 2.354 203 Y HA 0.249 5.273 4.550 0.791 0.000 0.330 203 Y C 0.105 175.862 175.900 -0.238 0.000 1.011 203 Y CA -1.079 56.891 58.100 -0.218 0.000 1.099 203 Y CB 0.771 39.259 38.460 0.047 0.000 1.179 203 Y HN 0.872 nan 8.280 nan 0.000 0.442 204 R N 4.142 124.154 120.500 -0.814 0.000 3.358 204 R HA -0.263 4.552 4.340 0.793 0.000 0.248 204 R C 0.992 177.091 176.300 -0.334 0.000 0.981 204 R CA 1.325 57.093 56.100 -0.554 0.000 0.662 204 R CB -1.671 28.315 30.300 -0.523 0.000 1.037 204 R HN 1.357 nan 8.270 nan 0.000 0.460 205 G N -2.364 106.142 108.800 -0.490 0.000 2.195 205 G HA2 -0.276 4.160 3.960 0.793 0.000 0.224 205 G HA3 -0.276 4.160 3.960 0.793 0.000 0.224 205 G C 0.229 175.113 174.900 -0.027 0.000 0.990 205 G CA 0.215 45.218 45.100 -0.162 0.000 0.639 205 G HN 0.405 nan 8.290 nan 0.000 0.514 206 T N -0.607 113.857 114.554 -0.150 0.000 2.926 206 T HA 0.658 5.484 4.350 0.793 0.000 0.289 206 T C -1.126 173.415 174.700 -0.265 0.000 1.054 206 T CA -0.402 61.637 62.100 -0.101 0.000 1.015 206 T CB 1.769 70.525 68.868 -0.187 0.000 1.167 206 T HN 0.304 nan 8.240 nan 0.000 0.526 207 W N 0.623 121.744 121.300 -0.299 0.000 2.736 207 W HA 0.694 5.840 4.660 0.809 0.000 0.335 207 W C -1.282 174.882 176.519 -0.591 0.000 1.059 207 W CA -0.594 56.602 57.345 -0.247 0.000 1.226 207 W CB 1.040 30.298 29.460 -0.337 0.000 1.416 207 W HN 0.550 nan 8.180 nan 0.000 0.505 208 Y N 1.632 121.998 120.300 0.111 0.000 2.576 208 Y HA 0.521 5.547 4.550 0.793 0.000 0.346 208 Y C -0.526 175.408 175.900 0.055 0.000 1.018 208 Y CA -1.514 56.624 58.100 0.063 0.000 1.050 208 Y CB 1.254 39.789 38.460 0.127 0.000 1.280 208 Y HN 0.140 nan 8.280 nan 0.000 0.474 209 L N 2.076 123.421 121.223 0.203 0.000 2.283 209 L HA 0.342 5.158 4.340 0.793 0.000 0.287 209 L C 0.747 177.756 176.870 0.232 0.000 1.073 209 L CA 0.474 55.422 54.840 0.180 0.000 0.822 209 L CB 0.160 42.307 42.059 0.147 0.000 1.186 209 L HN 0.891 nan 8.230 nan 0.000 0.436 210 T N 0.729 115.449 114.554 0.277 0.000 3.023 210 T HA 0.520 5.346 4.350 0.793 0.000 0.249 210 T C 0.696 175.583 174.700 0.312 0.000 1.050 210 T CA 0.270 62.499 62.100 0.215 0.000 1.088 210 T CB 0.267 69.220 68.868 0.141 0.000 0.946 210 T HN 0.659 nan 8.240 nan 0.000 0.480 211 G N 0.403 109.432 108.800 0.382 0.000 2.695 211 G HA2 0.674 5.110 3.960 0.793 0.000 0.290 211 G HA3 0.674 5.110 3.960 0.793 0.000 0.290 211 G C -1.871 173.214 174.900 0.308 0.000 1.410 211 G CA -1.058 44.249 45.100 0.345 0.000 0.844 211 G HN 0.333 nan 8.290 nan 0.000 0.478 212 I N 0.927 121.651 120.570 0.256 0.000 2.418 212 I HA 0.248 4.894 4.170 0.793 0.000 0.287 212 I C 0.125 176.387 176.117 0.242 0.000 1.008 212 I CA -1.020 60.420 61.300 0.233 0.000 1.104 212 I CB 2.133 40.217 38.000 0.140 0.000 1.264 212 I HN 0.118 nan 8.210 nan 0.000 0.438 213 V N 5.366 125.442 119.914 0.270 0.000 2.539 213 V HA -0.089 4.507 4.120 0.793 0.000 0.300 213 V C 0.917 177.006 176.094 -0.008 0.000 1.019 213 V CA 0.975 63.319 62.300 0.074 0.000 1.160 213 V CB 0.748 32.652 31.823 0.136 0.000 0.901 213 V HN 0.989 nan 8.190 nan 0.000 0.481 214 S N 5.095 120.676 115.700 -0.199 0.000 3.334 214 S HA 0.356 5.302 4.470 0.793 0.000 0.224 214 S C -0.021 174.617 174.600 0.063 0.000 0.959 214 S CA 0.029 58.248 58.200 0.031 0.000 0.815 214 S CB 0.517 63.739 63.200 0.036 0.000 0.861 214 S HN 0.868 nan 8.310 nan 0.000 0.596 215 W N 0.114 121.264 121.300 -0.250 0.000 2.940 215 W HA 0.684 5.819 4.660 0.792 0.000 0.394 215 W C -0.325 176.090 176.519 -0.173 0.000 1.155 215 W CA -0.472 56.749 57.345 -0.207 0.000 1.165 215 W CB 0.322 29.667 29.460 -0.192 0.000 1.492 215 W HN 0.597 nan 8.180 nan 0.000 0.593 216 G N -0.093 108.809 108.800 0.170 0.000 2.349 216 G HA2 0.327 4.763 3.960 0.793 0.000 0.294 216 G HA3 0.327 4.763 3.960 0.793 0.000 0.294 216 G C -1.789 173.193 174.900 0.138 0.000 1.380 216 G CA -0.796 44.293 45.100 -0.019 0.000 0.811 216 G HN 0.424 nan 8.290 nan 0.000 0.519 220 c N 1.098 119.688 118.600 -0.018 0.000 3.236 220 c HA 0.775 5.820 4.570 0.793 0.000 0.208 220 c C -0.130 173.961 174.090 0.002 0.000 1.879 220 c CA -0.361 55.969 56.329 0.000 0.000 1.262 220 c CB -0.846 41.670 42.510 0.010 0.000 2.186 220 c HN 0.830 nan 8.230 nan 0.000 0.552 221 T N 0.050 114.594 114.554 -0.017 0.000 3.128 221 T HA 0.258 5.084 4.350 0.793 0.000 0.363 221 T C -0.430 174.291 174.700 0.035 0.000 1.610 221 T CA -0.456 61.628 62.100 -0.027 0.000 1.126 221 T CB 1.395 70.181 68.868 -0.137 0.000 1.416 221 T HN -0.020 nan 8.240 nan 0.000 0.480 222 V N 2.195 122.136 119.914 0.045 0.000 2.740 222 V HA 0.467 5.063 4.120 0.793 0.000 0.303 222 V C 1.541 177.704 176.094 0.115 0.000 1.054 222 V CA 1.559 63.882 62.300 0.039 0.000 1.106 222 V CB 0.826 32.663 31.823 0.025 0.000 0.957 222 V HN 1.432 nan 8.190 nan 0.000 0.486 223 G N 3.361 112.142 108.800 -0.031 0.000 2.143 223 G HA2 -0.207 4.229 3.960 0.793 0.000 0.248 223 G HA3 -0.207 4.229 3.960 0.793 0.000 0.248 223 G C -0.162 174.475 174.900 -0.439 0.000 0.991 223 G CA 0.449 45.454 45.100 -0.158 0.000 0.689 223 G HN 0.923 nan 8.290 nan 0.000 0.522 224 H N -1.745 117.156 119.070 -0.282 0.000 2.946 224 H HA 0.786 5.817 4.556 0.793 0.000 0.365 224 H C -0.412 174.631 175.328 -0.475 0.000 1.197 224 H CA -0.713 55.199 56.048 -0.228 0.000 1.131 224 H CB 1.320 31.040 29.762 -0.070 0.000 1.849 224 H HN 0.126 nan 8.280 nan 0.000 0.555 225 F N -0.879 119.118 119.950 0.078 0.000 2.654 225 F HA 0.625 5.626 4.527 0.791 0.000 0.334 225 F C 0.935 176.708 175.800 -0.045 0.000 1.078 225 F CA -1.021 56.998 58.000 0.032 0.000 0.986 225 F CB 1.476 40.475 39.000 -0.002 0.000 1.362 225 F HN 0.618 nan 8.300 nan 0.000 0.498 226 G N 0.283 109.188 108.800 0.175 0.000 2.400 226 G HA2 0.543 4.979 3.960 0.793 0.000 0.301 226 G HA3 0.543 4.979 3.960 0.793 0.000 0.301 226 G C -1.475 173.234 174.900 -0.319 0.000 1.154 226 G CA -0.522 44.509 45.100 -0.116 0.000 0.852 226 G HN 0.421 nan 8.290 nan 0.000 0.511 227 V N 1.712 121.148 119.914 -0.797 0.000 2.435 227 V HA 0.418 5.014 4.120 0.793 0.000 0.290 227 V C -0.926 174.509 176.094 -1.099 0.000 1.030 227 V CA -0.639 61.102 62.300 -0.932 0.000 0.881 227 V CB 0.710 31.522 31.823 -1.685 0.000 0.983 227 V HN 0.615 nan 8.190 nan 0.000 0.445 228 Y N 1.040 120.929 120.300 -0.685 0.000 2.468 228 Y HA 0.499 5.521 4.550 0.787 0.000 0.342 228 Y C 0.921 176.540 175.900 -0.468 0.000 1.021 228 Y CA -0.790 56.909 58.100 -0.668 0.000 1.079 228 Y CB 1.685 39.421 38.460 -1.207 0.000 1.226 228 Y HN 0.537 nan 8.280 nan 0.000 0.460 229 T N 2.940 117.473 114.554 -0.034 0.000 2.919 229 T HA 0.154 4.980 4.350 0.793 0.000 0.302 229 T C 0.080 174.919 174.700 0.233 0.000 1.031 229 T CA -0.446 61.719 62.100 0.108 0.000 1.127 229 T CB 0.203 69.114 68.868 0.071 0.000 0.952 229 T HN 0.392 nan 8.240 nan 0.000 0.540 230 R N 2.896 123.628 120.500 0.388 0.000 2.196 230 R HA 0.294 5.110 4.340 0.793 0.000 0.340 230 R C 0.837 177.410 176.300 0.455 0.000 1.043 230 R CA -0.301 56.092 56.100 0.488 0.000 0.883 230 R CB 0.312 30.826 30.300 0.358 0.000 1.078 230 R HN 0.494 nan 8.270 nan 0.000 0.462 231 V N 2.833 122.978 119.914 0.384 0.000 2.453 231 V HA -0.240 4.355 4.120 0.793 0.000 0.247 231 V C 2.225 178.526 176.094 0.344 0.000 1.048 231 V CA 2.092 64.624 62.300 0.386 0.000 1.049 231 V CB -0.244 31.745 31.823 0.277 0.000 0.672 231 V HN 0.959 nan 8.190 nan 0.000 0.457 232 S N 0.441 116.263 115.700 0.203 0.000 2.409 232 S HA -0.362 4.584 4.470 0.793 0.000 0.237 232 S C 1.716 176.387 174.600 0.120 0.000 1.060 232 S CA 1.746 60.016 58.200 0.118 0.000 1.052 232 S CB -0.596 62.615 63.200 0.018 0.000 0.871 232 S HN 0.681 nan 8.310 nan 0.000 0.465 233 Q N -0.313 119.549 119.800 0.105 0.000 2.515 233 Q HA 0.066 4.882 4.340 0.793 0.000 0.212 233 Q C 0.542 176.446 176.000 -0.160 0.000 0.970 233 Q CA 0.814 56.596 55.803 -0.034 0.000 0.941 233 Q CB -0.237 28.434 28.738 -0.113 0.000 0.998 233 Q HN 0.888 nan 8.270 nan 0.000 0.518 234 Y N -1.477 118.992 120.300 0.282 0.000 2.471 234 Y HA 0.211 5.238 4.550 0.795 0.000 0.249 234 Y C 1.790 177.905 175.900 0.359 0.000 1.116 234 Y CA -0.562 57.741 58.100 0.337 0.000 1.240 234 Y CB 0.240 38.803 38.460 0.172 0.000 1.251 234 Y HN -0.071 nan 8.280 nan 0.000 0.527 235 I N 0.770 121.558 120.570 0.364 0.000 2.074 235 I HA -0.425 4.221 4.170 0.793 0.000 0.238 235 I C 2.070 178.328 176.117 0.236 0.000 1.037 235 I CA 1.995 63.450 61.300 0.259 0.000 1.301 235 I CB -0.194 37.914 38.000 0.179 0.000 1.016 235 I HN 0.230 nan 8.210 nan 0.000 0.400 236 E N 0.248 120.577 120.200 0.214 0.000 2.068 236 E HA -0.327 4.498 4.350 0.793 0.000 0.207 236 E C 1.675 178.401 176.600 0.210 0.000 1.032 236 E CA 1.944 58.443 56.400 0.165 0.000 0.839 236 E CB -1.113 28.665 29.700 0.131 0.000 0.758 236 E HN 0.622 nan 8.360 nan 0.000 0.457 237 W N 1.401 122.775 121.300 0.123 0.000 2.318 237 W HA -0.174 4.960 4.660 0.790 0.000 0.313 237 W C 1.961 178.521 176.519 0.068 0.000 1.221 237 W CA 1.991 59.426 57.345 0.150 0.000 1.266 237 W CB -0.405 29.285 29.460 0.382 0.000 1.150 237 W HN 0.035 nan 8.180 nan 0.000 0.496 238 L N -0.157 121.230 121.223 0.274 0.000 1.961 238 L HA -0.302 4.513 4.340 0.793 0.000 0.210 238 L C 2.700 179.444 176.870 -0.211 0.000 1.072 238 L CA 1.912 56.726 54.840 -0.045 0.000 0.749 238 L CB -1.499 40.622 42.059 0.103 0.000 0.889 238 L HN 0.041 nan 8.230 nan 0.000 0.432 239 Q N 0.028 119.778 119.800 -0.082 0.000 2.133 239 Q HA -0.313 4.502 4.340 0.793 0.000 0.208 239 Q C 2.257 178.167 176.000 -0.151 0.000 0.991 239 Q CA 1.991 57.729 55.803 -0.107 0.000 0.867 239 Q CB -0.262 28.464 28.738 -0.020 0.000 0.911 239 Q HN 0.378 nan 8.270 nan 0.000 0.417 240 K N 0.900 121.220 120.400 -0.134 0.000 2.002 240 K HA -0.160 4.636 4.320 0.793 0.000 0.209 240 K C 2.056 178.520 176.600 -0.226 0.000 1.048 240 K CA 1.107 57.307 56.287 -0.144 0.000 0.930 240 K CB -0.103 32.327 32.500 -0.116 0.000 0.714 240 K HN 0.174 nan 8.250 nan 0.000 0.438 241 L N 0.520 121.522 121.223 -0.369 0.000 2.083 241 L HA -0.143 4.672 4.340 0.793 0.000 0.209 241 L C 2.480 179.088 176.870 -0.437 0.000 1.083 241 L CA 1.059 55.633 54.840 -0.443 0.000 0.752 241 L CB -0.248 41.402 42.059 -0.681 0.000 0.899 241 L HN 0.288 nan 8.230 nan 0.000 0.433 242 M N -0.700 118.560 119.600 -0.566 0.000 2.686 242 M HA -0.083 4.872 4.480 0.793 0.000 0.246 242 M C 0.783 177.005 176.300 -0.130 0.000 1.096 242 M CA 1.202 56.157 55.300 -0.575 0.000 1.076 242 M CB -0.072 32.115 32.600 -0.689 0.000 1.504 242 M HN 0.162 nan 8.290 nan 0.000 0.524 243 R N -0.845 119.590 120.500 -0.108 0.000 2.690 243 R HA 0.304 5.119 4.340 0.793 0.000 0.419 243 R C -0.520 175.766 176.300 -0.023 0.000 1.090 243 R CA -0.172 55.912 56.100 -0.028 0.000 1.064 243 R CB 0.830 31.109 30.300 -0.035 0.000 1.391 243 R HN 0.022 nan 8.270 nan 0.000 0.586 244 S N 0.232 115.921 115.700 -0.019 0.000 2.715 244 S HA 0.362 5.307 4.470 0.793 0.000 0.307 244 S C -0.519 174.091 174.600 0.016 0.000 1.119 244 S CA -0.871 57.318 58.200 -0.018 0.000 0.937 244 S CB 2.019 65.185 63.200 -0.057 0.000 1.150 244 S HN 0.044 nan 8.310 nan 0.000 0.521 245 E N 2.205 122.408 120.200 0.005 0.000 2.373 245 E HA 0.318 5.144 4.350 0.793 0.000 0.267 245 E C -2.451 174.158 176.600 0.016 0.000 1.032 245 E CA -1.516 54.891 56.400 0.011 0.000 0.889 245 E CB -0.126 29.573 29.700 -0.002 0.000 0.984 245 E HN 0.178 nan 8.360 nan 0.000 0.425 246 P HA 0.029 nan 4.420 nan 0.000 0.263 246 P C -0.691 176.601 177.300 -0.013 0.000 1.175 246 P CA 0.293 63.394 63.100 0.002 0.000 0.761 246 P CB 0.577 32.260 31.700 -0.028 0.000 0.794 247 R N 3.325 123.813 120.500 -0.020 0.000 2.888 247 R HA 0.532 5.347 4.340 0.793 0.000 0.266 247 R C -2.348 173.928 176.300 -0.039 0.000 1.020 247 R CA -2.076 54.008 56.100 -0.027 0.000 0.963 247 R CB 0.731 31.016 30.300 -0.026 0.000 1.197 247 R HN 0.292 nan 8.270 nan 0.000 0.481 248 P HA 0.294 nan 4.420 nan 0.000 0.219 248 P C -0.857 176.406 177.300 -0.061 0.000 1.832 248 P CA -0.182 62.891 63.100 -0.045 0.000 1.014 248 P CB 0.639 32.319 31.700 -0.034 0.000 1.939 249 G N -0.392 108.360 108.800 -0.080 0.000 2.692 249 G HA2 0.414 4.849 3.960 0.793 0.000 0.291 249 G HA3 0.414 4.849 3.960 0.793 0.000 0.291 249 G C 0.200 175.006 174.900 -0.157 0.000 1.423 249 G CA -0.578 44.449 45.100 -0.123 0.000 0.843 249 G HN -0.051 nan 8.290 nan 0.000 0.486 250 V N -0.169 119.595 119.914 -0.250 0.000 2.521 250 V HA 0.252 4.848 4.120 0.793 0.000 0.239 250 V C 0.876 176.715 176.094 -0.426 0.000 1.053 250 V CA 0.557 62.694 62.300 -0.272 0.000 1.073 250 V CB -0.424 31.230 31.823 -0.282 0.000 0.746 250 V HN 0.495 nan 8.190 nan 0.000 0.476 251 L N 1.355 122.163 121.223 -0.692 0.000 2.292 251 L HA 0.681 5.496 4.340 0.793 0.000 0.284 251 L C -0.837 175.846 176.870 -0.312 0.000 1.065 251 L CA -0.194 54.258 54.840 -0.648 0.000 0.806 251 L CB 1.301 42.819 42.059 -0.900 0.000 1.175 251 L HN 0.188 nan 8.230 nan 0.000 0.431 252 L N 5.323 126.440 121.223 -0.178 0.000 2.410 252 L HA 0.590 5.405 4.340 0.793 0.000 0.270 252 L C -0.914 175.954 176.870 -0.003 0.000 0.983 252 L CA -0.337 54.453 54.840 -0.083 0.000 0.822 252 L CB 1.748 43.764 42.059 -0.071 0.000 1.285 252 L HN 0.617 nan 8.230 nan 0.000 0.409 253 R N 4.352 124.872 120.500 0.033 0.000 2.239 253 R HA 0.722 5.537 4.340 0.793 0.000 0.332 253 R C -0.724 175.659 176.300 0.138 0.000 0.988 253 R CA -0.650 55.516 56.100 0.111 0.000 0.859 253 R CB 1.351 31.709 30.300 0.097 0.000 1.148 253 R HN 0.718 nan 8.270 nan 0.000 0.482 254 A N 5.081 128.040 122.820 0.232 0.000 2.289 254 A HA 0.420 5.216 4.320 0.793 0.000 0.298 254 A C -2.201 175.628 177.584 0.408 0.000 1.208 254 A CA -1.902 50.278 52.037 0.239 0.000 0.845 254 A CB 0.323 19.380 19.000 0.094 0.000 1.125 254 A HN 0.382 nan 8.150 nan 0.000 0.517 255 P HA -0.045 nan 4.420 nan 0.000 0.260 255 P C -0.964 176.595 177.300 0.432 0.000 1.147 255 P CA 1.221 64.474 63.100 0.254 0.000 0.758 255 P CB -0.126 31.657 31.700 0.138 0.000 0.744 256 F N 5.824 125.840 119.950 0.110 0.000 2.539 256 F HA 0.542 5.545 4.527 0.795 0.000 0.318 256 F C -2.372 173.372 175.800 -0.093 0.000 1.135 256 F CA -2.707 55.248 58.000 -0.075 0.000 0.915 256 F CB 1.139 39.857 39.000 -0.471 0.000 1.176 256 F HN 0.234 nan 8.300 nan 0.000 0.440 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.334 63.100 -1.276 0.000 0.800 257 P CB 0.000 31.223 31.700 -0.795 0.000 0.726