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 2c4f_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 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.322 61.300 0.037 0.000 1.566 16 I CB 0.000 38.007 38.000 0.012 0.000 1.214 17 V N 4.010 123.951 119.914 0.046 0.000 2.394 17 V HA 0.669 4.793 4.120 0.006 0.000 0.282 17 V C 1.123 177.233 176.094 0.026 0.000 1.031 17 V CA 0.426 62.746 62.300 0.032 0.000 0.881 17 V CB 1.257 33.101 31.823 0.036 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.451 18 G N 3.617 112.420 108.800 0.005 0.000 2.179 18 G HA2 -0.157 3.807 3.960 0.006 0.000 0.257 18 G HA3 -0.157 3.807 3.960 0.006 0.000 0.257 18 G C 0.491 175.384 174.900 -0.010 0.000 1.010 18 G CA 0.312 45.404 45.100 -0.013 0.000 0.736 18 G HN 1.284 nan 8.290 nan 0.000 0.513 19 G N -1.029 107.773 108.800 0.002 0.000 2.641 19 G HA2 0.730 4.693 3.960 0.006 0.000 0.239 19 G HA3 0.730 4.693 3.960 0.006 0.000 0.239 19 G C -0.045 174.848 174.900 -0.011 0.000 1.402 19 G CA -0.398 44.704 45.100 0.004 0.000 1.046 19 G HN 0.475 nan 8.290 nan 0.000 0.565 20 K N -1.458 118.933 120.400 -0.016 0.000 2.466 20 K HA 0.525 4.849 4.320 0.006 0.000 0.260 20 K C -1.162 175.419 176.600 -0.031 0.000 1.011 20 K CA -0.842 55.433 56.287 -0.019 0.000 0.871 20 K CB 2.571 35.061 32.500 -0.016 0.000 1.404 20 K HN 0.195 nan 8.250 nan 0.000 0.450 21 V N 1.325 121.228 119.914 -0.020 0.000 2.572 21 V HA -0.022 4.102 4.120 0.006 0.000 0.291 21 V C 0.118 176.207 176.094 -0.009 0.000 1.039 21 V CA -0.520 61.771 62.300 -0.014 0.000 1.055 21 V CB 0.974 32.815 31.823 0.029 0.000 0.969 21 V HN 0.803 nan 8.190 nan 0.000 0.482 22 c N 8.933 127.517 118.600 -0.027 0.000 2.464 22 c HA 0.359 4.933 4.570 0.006 0.000 0.370 22 c C -1.988 172.113 174.090 0.018 0.000 1.267 22 c CA -1.793 54.508 56.329 -0.048 0.000 1.781 22 c CB -0.195 42.242 42.510 -0.120 0.000 2.431 22 c HN 0.761 nan 8.230 nan 0.000 0.556 23 P HA -0.007 nan 4.420 nan 0.000 0.262 23 P C -0.559 176.637 177.300 -0.173 0.000 1.182 23 P CA 0.418 63.469 63.100 -0.081 0.000 0.761 23 P CB 0.353 32.001 31.700 -0.087 0.000 0.795 24 K N 3.315 123.477 120.400 -0.397 0.000 2.477 24 K HA 0.004 4.328 4.320 0.006 0.000 0.275 24 K C 1.216 177.704 176.600 -0.187 0.000 1.054 24 K CA 1.249 57.229 56.287 -0.511 0.000 1.135 24 K CB -0.935 31.173 32.500 -0.653 0.000 0.854 24 K HN 0.791 nan 8.250 nan 0.000 0.484 25 G N 3.556 112.289 108.800 -0.113 0.000 2.195 25 G HA2 -0.262 3.701 3.960 0.006 0.000 0.246 25 G HA3 -0.262 3.701 3.960 0.006 0.000 0.246 25 G C 0.507 175.212 174.900 -0.325 0.000 0.984 25 G CA 0.376 45.351 45.100 -0.209 0.000 0.633 25 G HN 0.766 nan 8.290 nan 0.000 0.525 26 E N -0.906 119.114 120.200 -0.300 0.000 2.479 26 E HA 0.243 4.597 4.350 0.006 0.000 0.193 26 E C 0.457 176.727 176.600 -0.550 0.000 1.049 26 E CA 0.485 56.663 56.400 -0.370 0.000 0.870 26 E CB 0.215 29.763 29.700 -0.253 0.000 0.944 26 E HN 0.432 nan 8.360 nan 0.000 0.492 27 c N 1.652 119.915 118.600 -0.563 0.000 3.114 27 c HA 0.191 4.765 4.570 0.006 0.000 0.215 27 c C -1.302 172.303 174.090 -0.807 0.000 1.759 27 c CA -1.034 54.850 56.329 -0.740 0.000 1.455 27 c CB 0.147 42.419 42.510 -0.397 0.000 2.528 27 c HN 0.304 nan 8.230 nan 0.000 0.511 28 P HA -0.125 nan 4.420 nan 0.000 0.223 28 P C 0.769 177.868 177.300 -0.336 0.000 1.144 28 P CA 1.534 64.292 63.100 -0.570 0.000 0.783 28 P CB -0.003 31.387 31.700 -0.516 0.000 0.771 29 W N -0.628 120.666 121.300 -0.010 0.000 3.197 29 W HA 0.402 5.068 4.660 0.010 0.000 0.274 29 W C 0.726 177.285 176.519 0.066 0.000 1.297 29 W CA -0.699 56.667 57.345 0.035 0.000 1.662 29 W CB -1.570 27.906 29.460 0.027 0.000 1.106 29 W HN -0.130 nan 8.180 nan 0.000 0.663 30 Q N 2.216 122.085 119.800 0.116 0.000 2.300 30 Q HA 0.284 4.627 4.340 0.006 0.000 0.280 30 Q C -0.659 175.496 176.000 0.259 0.000 1.033 30 Q CA 0.261 56.170 55.803 0.178 0.000 0.903 30 Q CB 0.923 29.664 28.738 0.004 0.000 1.195 30 Q HN 0.110 nan 8.270 nan 0.000 0.386 31 V N 5.158 125.250 119.914 0.296 0.000 2.628 31 V HA 0.466 4.590 4.120 0.006 0.000 0.306 31 V C -0.901 175.399 176.094 0.344 0.000 1.045 31 V CA -1.040 61.429 62.300 0.281 0.000 0.905 31 V CB 1.660 33.615 31.823 0.220 0.000 0.997 31 V HN 0.781 nan 8.190 nan 0.000 0.436 32 L N 5.488 126.843 121.223 0.219 0.000 2.305 32 L HA 0.612 4.955 4.340 0.006 0.000 0.284 32 L C -0.837 176.055 176.870 0.035 0.000 1.013 32 L CA 0.079 54.965 54.840 0.076 0.000 0.819 32 L CB 1.106 42.975 42.059 -0.317 0.000 1.227 32 L HN 0.538 nan 8.230 nan 0.000 0.417 33 L N 6.408 127.657 121.223 0.043 0.000 2.282 33 L HA 0.526 4.869 4.340 0.006 0.000 0.288 33 L C -0.748 176.109 176.870 -0.021 0.000 1.033 33 L CA -0.501 54.358 54.840 0.032 0.000 0.807 33 L CB 1.425 43.514 42.059 0.050 0.000 1.209 33 L HN 0.567 nan 8.230 nan 0.000 0.423 34 L N 4.280 125.493 121.223 -0.018 0.000 2.362 34 L HA 0.723 5.067 4.340 0.006 0.000 0.271 34 L C -0.099 176.753 176.870 -0.030 0.000 1.002 34 L CA -0.897 53.919 54.840 -0.041 0.000 0.818 34 L CB 2.100 44.129 42.059 -0.049 0.000 1.298 34 L HN 0.379 nan 8.230 nan 0.000 0.420 38 G N 0.108 108.885 108.800 -0.039 0.000 2.234 38 G HA2 -0.266 3.698 3.960 0.006 0.000 0.260 38 G HA3 -0.266 3.698 3.960 0.006 0.000 0.260 38 G C 0.195 175.066 174.900 -0.048 0.000 0.987 38 G CA 0.338 45.414 45.100 -0.040 0.000 0.625 38 G HN 0.661 nan 8.290 nan 0.000 0.532 39 A N -0.002 122.786 122.820 -0.052 0.000 2.303 39 A HA 0.741 5.065 4.320 0.006 0.000 0.317 39 A C 0.487 178.030 177.584 -0.068 0.000 1.149 39 A CA 0.469 52.472 52.037 -0.058 0.000 0.822 39 A CB 0.684 19.653 19.000 -0.053 0.000 1.131 39 A HN 0.710 nan 8.150 nan 0.000 0.493 40 Q N 0.964 120.719 119.800 -0.075 0.000 2.255 40 Q HA 0.194 4.538 4.340 0.006 0.000 0.280 40 Q C 0.004 175.965 176.000 -0.065 0.000 1.068 40 Q CA 0.052 55.808 55.803 -0.079 0.000 0.911 40 Q CB 0.447 29.140 28.738 -0.076 0.000 1.157 40 Q HN 0.759 nan 8.270 nan 0.000 0.380 41 L N 4.258 125.438 121.223 -0.071 0.000 2.590 41 L HA 0.390 4.734 4.340 0.006 0.000 0.181 41 L C -0.399 176.410 176.870 -0.101 0.000 1.134 41 L CA 0.842 55.621 54.840 -0.101 0.000 0.850 41 L CB 0.931 42.904 42.059 -0.143 0.000 1.172 41 L HN 0.790 nan 8.230 nan 0.000 0.498 42 c N -1.936 116.616 118.600 -0.079 0.000 3.276 42 c HA 0.767 5.341 4.570 0.006 0.000 0.370 42 c C 0.322 174.446 174.090 0.056 0.000 1.624 42 c CA -0.526 55.773 56.329 -0.051 0.000 1.179 42 c CB 0.946 43.345 42.510 -0.185 0.000 1.909 42 c HN 0.566 nan 8.230 nan 0.000 0.434 43 G N -0.679 108.175 108.800 0.091 0.000 2.601 43 G HA2 0.796 4.760 3.960 0.006 0.000 0.317 43 G HA3 0.796 4.760 3.960 0.006 0.000 0.317 43 G C -0.512 174.481 174.900 0.156 0.000 1.246 43 G CA 0.173 45.381 45.100 0.180 0.000 1.012 43 G HN 1.447 nan 8.290 nan 0.000 0.494 44 G N -2.082 106.838 108.800 0.199 0.000 2.559 44 G HA2 0.556 4.520 3.960 0.006 0.000 0.291 44 G HA3 0.556 4.520 3.960 0.006 0.000 0.291 44 G C -1.418 173.617 174.900 0.225 0.000 1.424 44 G CA -0.375 44.844 45.100 0.199 0.000 0.786 44 G HN 0.707 nan 8.290 nan 0.000 0.485 45 T N 0.597 115.285 114.554 0.225 0.000 2.879 45 T HA 0.476 4.830 4.350 0.006 0.000 0.290 45 T C -0.728 174.115 174.700 0.239 0.000 0.993 45 T CA -0.364 61.883 62.100 0.245 0.000 0.975 45 T CB 1.715 70.706 68.868 0.205 0.000 0.981 45 T HN 0.565 nan 8.240 nan 0.000 0.439 46 L N 5.239 126.622 121.223 0.267 0.000 2.319 46 L HA 0.490 4.834 4.340 0.006 0.000 0.280 46 L C 0.814 177.820 176.870 0.227 0.000 1.099 46 L CA 0.050 55.036 54.840 0.243 0.000 0.828 46 L CB 0.165 42.368 42.059 0.240 0.000 1.150 46 L HN 0.787 nan 8.230 nan 0.000 0.442 47 I N 0.742 121.441 120.570 0.215 0.000 4.139 47 I HA 0.469 4.643 4.170 0.006 0.000 0.335 47 I C -0.311 175.913 176.117 0.179 0.000 1.327 47 I CA -0.292 61.115 61.300 0.177 0.000 1.112 47 I CB -0.112 37.986 38.000 0.164 0.000 1.058 47 I HN 0.701 nan 8.210 nan 0.000 0.396 48 N N -0.880 117.945 118.700 0.208 0.000 3.356 48 N HA 0.057 4.801 4.740 0.006 0.000 0.246 48 N C 0.522 176.137 175.510 0.175 0.000 1.480 48 N CA -0.013 53.152 53.050 0.192 0.000 0.877 48 N CB 0.295 38.915 38.487 0.221 0.000 1.431 48 N HN -0.048 nan 8.380 nan 0.000 0.500 49 T N -2.371 112.265 114.554 0.137 0.000 2.946 49 T HA -0.120 4.234 4.350 0.006 0.000 0.271 49 T C 1.317 176.046 174.700 0.048 0.000 1.104 49 T CA 1.567 63.722 62.100 0.092 0.000 1.114 49 T CB -0.677 68.232 68.868 0.068 0.000 0.867 49 T HN 0.691 nan 8.240 nan 0.000 0.513 50 I N -4.729 115.860 120.570 0.032 0.000 4.439 50 I HA 0.528 4.702 4.170 0.006 0.000 0.331 50 I C -0.699 175.228 176.117 -0.316 0.000 1.345 50 I CA -1.142 60.058 61.300 -0.166 0.000 1.193 50 I CB 0.511 38.329 38.000 -0.302 0.000 1.221 50 I HN 0.030 nan 8.210 nan 0.000 0.429 51 W N 1.555 122.889 121.300 0.057 0.000 2.573 51 W HA 0.691 5.356 4.660 0.007 0.000 0.326 51 W C -0.732 175.839 176.519 0.086 0.000 1.049 51 W CA -0.770 56.611 57.345 0.060 0.000 1.220 51 W CB 1.859 31.348 29.460 0.048 0.000 1.373 51 W HN -0.341 nan 8.180 nan 0.000 0.507 52 V N 3.661 123.774 119.914 0.331 0.000 2.656 52 V HA 0.497 4.620 4.120 0.006 0.000 0.307 52 V C -0.573 175.682 176.094 0.268 0.000 1.051 52 V CA -1.140 61.316 62.300 0.260 0.000 0.893 52 V CB 1.839 33.783 31.823 0.202 0.000 0.999 52 V HN 0.271 nan 8.190 nan 0.000 0.426 53 V N 3.464 123.520 119.914 0.237 0.000 2.435 53 V HA 0.740 4.864 4.120 0.006 0.000 0.290 53 V C 0.196 176.411 176.094 0.203 0.000 1.030 53 V CA 0.188 62.618 62.300 0.216 0.000 0.881 53 V CB 1.644 33.584 31.823 0.195 0.000 0.983 53 V HN 0.980 nan 8.190 nan 0.000 0.445 54 S N 2.928 118.748 115.700 0.200 0.000 2.998 54 S HA 0.896 5.370 4.470 0.006 0.000 0.321 54 S C -0.747 173.929 174.600 0.127 0.000 1.171 54 S CA 0.080 58.389 58.200 0.182 0.000 0.882 54 S CB 1.752 65.106 63.200 0.257 0.000 1.301 54 S HN 1.091 nan 8.310 nan 0.000 0.629 55 A N 0.482 123.336 122.820 0.057 0.000 2.305 55 A HA 0.778 5.102 4.320 0.006 0.000 0.322 55 A C 1.003 178.562 177.584 -0.041 0.000 1.187 55 A CA 0.068 52.082 52.037 -0.039 0.000 0.825 55 A CB 0.740 19.652 19.000 -0.146 0.000 1.164 55 A HN 1.274 nan 8.150 nan 0.000 0.498 56 A N 1.343 124.091 122.820 -0.120 0.000 1.933 56 A HA -0.170 4.154 4.320 0.006 0.000 0.218 56 A C 1.792 179.254 177.584 -0.202 0.000 1.175 56 A CA 1.842 53.745 52.037 -0.223 0.000 0.628 56 A CB -1.039 17.472 19.000 -0.815 0.000 0.814 56 A HN 1.122 nan 8.150 nan 0.000 0.444 57 H N -1.681 117.263 119.070 -0.209 0.000 2.545 57 H HA -0.068 4.492 4.556 0.006 0.000 0.282 57 H C 1.592 176.891 175.328 -0.047 0.000 1.020 57 H CA 1.308 57.365 56.048 0.015 0.000 1.243 57 H CB -0.744 29.080 29.762 0.104 0.000 1.377 57 H HN 0.410 nan 8.280 nan 0.000 0.581 58 c N 0.782 119.017 118.600 -0.609 0.000 2.472 58 c HA 0.112 4.686 4.570 0.006 0.000 0.278 58 c C 0.479 174.089 174.090 -0.801 0.000 1.447 58 c CA -0.006 55.860 56.329 -0.772 0.000 1.773 58 c CB -1.493 40.403 42.510 -1.023 0.000 1.793 58 c HN 0.303 nan 8.230 nan 0.000 0.544 59 F N 0.511 120.431 119.950 -0.051 0.000 2.507 59 F HA 0.333 4.864 4.527 0.006 0.000 0.327 59 F C 0.533 176.368 175.800 0.058 0.000 1.068 59 F CA -1.197 56.789 58.000 -0.025 0.000 0.965 59 F CB 0.149 39.217 39.000 0.112 0.000 1.192 59 F HN -0.110 nan 8.300 nan 0.000 0.476 60 N N 1.876 120.464 118.700 -0.187 0.000 3.054 60 N HA -0.247 4.497 4.740 0.006 0.000 0.305 60 N C 0.235 175.698 175.510 -0.079 0.000 1.084 60 N CA 0.570 53.583 53.050 -0.062 0.000 0.842 60 N CB -0.437 38.024 38.487 -0.044 0.000 0.953 60 N HN 0.705 nan 8.380 nan 0.000 0.625 61 W N 0.326 121.648 121.300 0.037 0.000 2.632 61 W HA -0.055 4.609 4.660 0.007 0.000 0.248 61 W C 1.924 178.455 176.519 0.021 0.000 1.259 61 W CA 0.068 57.434 57.345 0.035 0.000 1.288 61 W CB -0.087 29.387 29.460 0.022 0.000 1.136 61 W HN 0.331 nan 8.180 nan 0.000 0.640 62 R N -0.000 120.609 120.500 0.182 0.000 2.300 62 R HA 0.052 4.396 4.340 0.006 0.000 0.199 62 R C 0.529 176.860 176.300 0.051 0.000 0.920 62 R CA 0.350 56.513 56.100 0.106 0.000 1.046 62 R CB -0.176 30.172 30.300 0.080 0.000 0.984 62 R HN 0.048 nan 8.270 nan 0.000 0.493 63 N N 0.899 119.619 118.700 0.034 0.000 2.546 63 N HA 0.074 4.817 4.740 0.006 0.000 0.286 63 N C -1.091 174.422 175.510 0.005 0.000 1.259 63 N CA -0.063 52.989 53.050 0.003 0.000 0.939 63 N CB 0.775 39.252 38.487 -0.017 0.000 1.243 63 N HN 0.013 nan 8.380 nan 0.000 0.511 64 L N 1.288 122.532 121.223 0.036 0.000 2.272 64 L HA 0.541 4.884 4.340 0.006 0.000 0.289 64 L C -0.464 176.433 176.870 0.045 0.000 1.032 64 L CA -0.320 54.554 54.840 0.056 0.000 0.810 64 L CB 0.889 43.019 42.059 0.118 0.000 1.205 64 L HN 0.025 nan 8.230 nan 0.000 0.422 65 I N 3.818 124.407 120.570 0.033 0.000 2.569 65 I HA 0.662 4.836 4.170 0.006 0.000 0.296 65 I C -0.349 175.788 176.117 0.034 0.000 1.028 65 I CA -0.807 60.505 61.300 0.020 0.000 1.082 65 I CB 2.084 40.081 38.000 -0.006 0.000 1.264 65 I HN 0.664 nan 8.210 nan 0.000 0.429 66 A N 6.037 128.881 122.820 0.039 0.000 2.303 66 A HA 0.774 5.097 4.320 0.006 0.000 0.320 66 A C -0.876 176.731 177.584 0.039 0.000 1.192 66 A CA -0.484 51.586 52.037 0.056 0.000 0.821 66 A CB 1.196 20.242 19.000 0.076 0.000 1.188 66 A HN 0.417 nan 8.150 nan 0.000 0.492 67 V N 4.015 123.949 119.914 0.034 0.000 2.417 67 V HA 0.453 4.577 4.120 0.006 0.000 0.291 67 V C -0.097 176.037 176.094 0.067 0.000 1.024 67 V CA -0.308 62.005 62.300 0.023 0.000 0.861 67 V CB 1.139 32.943 31.823 -0.032 0.000 0.985 67 V HN 0.820 nan 8.190 nan 0.000 0.436 68 L N 3.055 124.324 121.223 0.075 0.000 2.322 68 L HA 0.759 5.103 4.340 0.006 0.000 0.269 68 L C 1.266 178.197 176.870 0.102 0.000 1.012 68 L CA -0.034 54.870 54.840 0.107 0.000 0.815 68 L CB 1.777 43.895 42.059 0.099 0.000 1.295 68 L HN 0.885 nan 8.230 nan 0.000 0.438 69 G N 1.026 109.902 108.800 0.125 0.000 2.155 69 G HA2 -0.281 3.683 3.960 0.006 0.000 0.257 69 G HA3 -0.281 3.683 3.960 0.006 0.000 0.257 69 G C 0.079 175.065 174.900 0.144 0.000 0.983 69 G CA 0.460 45.635 45.100 0.125 0.000 0.676 69 G HN 0.616 nan 8.290 nan 0.000 0.528 70 E N -0.660 119.653 120.200 0.187 0.000 2.373 70 E HA 0.604 4.958 4.350 0.006 0.000 0.263 70 E C 0.833 177.692 176.600 0.431 0.000 1.073 70 E CA -0.006 56.507 56.400 0.189 0.000 0.894 70 E CB 0.677 30.369 29.700 -0.012 0.000 1.008 70 E HN 0.514 nan 8.360 nan 0.000 0.420 71 H N 1.162 120.396 119.070 0.272 0.000 1.719 71 H HA 0.238 4.795 4.556 0.001 0.000 0.154 71 H C -0.968 174.573 175.328 0.355 0.000 1.014 71 H CA 0.205 56.456 56.048 0.339 0.000 1.028 71 H CB 0.330 30.182 29.762 0.149 0.000 0.866 71 H HN 0.460 nan 8.280 nan 0.000 0.314 72 D N 1.217 121.642 120.400 0.042 0.000 2.414 72 D HA 0.149 4.793 4.640 0.006 0.000 0.232 72 D C 0.912 177.136 176.300 -0.126 0.000 1.070 72 D CA -0.321 53.645 54.000 -0.057 0.000 0.839 72 D CB 1.158 41.977 40.800 0.032 0.000 1.079 72 D HN 0.458 nan 8.370 nan 0.000 0.521 73 L N 2.559 123.669 121.223 -0.188 0.000 2.456 73 L HA -0.089 4.255 4.340 0.006 0.000 0.224 73 L C 1.986 178.698 176.870 -0.263 0.000 1.148 73 L CA 0.780 55.441 54.840 -0.298 0.000 0.825 73 L CB -0.370 41.490 42.059 -0.331 0.000 0.937 73 L HN 0.361 nan 8.230 nan 0.000 0.450 74 S N -0.908 114.678 115.700 -0.189 0.000 2.524 74 S HA 0.014 4.487 4.470 0.006 0.000 0.216 74 S C 0.532 175.014 174.600 -0.198 0.000 0.987 74 S CA -0.467 57.633 58.200 -0.166 0.000 0.909 74 S CB -0.084 63.061 63.200 -0.092 0.000 0.781 74 S HN 0.607 nan 8.310 nan 0.000 0.521 75 E N 0.345 120.405 120.200 -0.233 0.000 2.292 75 E HA 0.390 4.744 4.350 0.006 0.000 0.272 75 E C -1.529 174.914 176.600 -0.261 0.000 0.881 75 E CA -0.969 55.314 56.400 -0.196 0.000 0.754 75 E CB 0.933 30.592 29.700 -0.069 0.000 1.201 75 E HN 0.249 nan 8.360 nan 0.000 0.425 76 H N 2.380 121.435 119.070 -0.026 0.000 2.458 76 H HA 0.330 4.880 4.556 -0.011 0.000 0.330 76 H C -0.866 174.445 175.328 -0.029 0.000 1.111 76 H CA -0.353 55.675 56.048 -0.032 0.000 1.245 76 H CB 1.710 31.450 29.762 -0.038 0.000 1.456 76 H HN 0.737 nan 8.280 nan 0.000 0.488 77 D N -0.162 120.290 120.400 0.086 0.000 2.614 77 D HA 0.197 4.841 4.640 0.006 0.000 0.264 77 D C 1.259 177.555 176.300 -0.005 0.000 1.092 77 D CA -0.903 53.108 54.000 0.019 0.000 1.071 77 D CB 0.174 40.960 40.800 -0.023 0.000 1.443 77 D HN 0.468 nan 8.370 nan 0.000 0.528 78 G N -1.061 107.717 108.800 -0.037 0.000 2.708 78 G HA2 -0.088 3.876 3.960 0.006 0.000 0.210 78 G HA3 -0.088 3.876 3.960 0.006 0.000 0.210 78 G C 0.301 175.161 174.900 -0.066 0.000 1.141 78 G CA 0.200 45.273 45.100 -0.044 0.000 0.788 78 G HN 0.452 nan 8.290 nan 0.000 0.531 79 D N 0.183 120.519 120.400 -0.107 0.000 2.354 79 D HA 0.043 4.687 4.640 0.006 0.000 0.209 79 D C 0.724 177.005 176.300 -0.032 0.000 1.015 79 D CA 0.157 54.076 54.000 -0.134 0.000 0.867 79 D CB 0.492 41.067 40.800 -0.375 0.000 0.933 79 D HN 0.406 nan 8.370 nan 0.000 0.520 80 E N 1.220 121.416 120.200 -0.006 0.000 2.316 80 E HA 0.231 4.584 4.350 0.006 0.000 0.275 80 E C -0.069 176.540 176.600 0.015 0.000 1.029 80 E CA 0.152 56.568 56.400 0.026 0.000 0.871 80 E CB 0.927 30.661 29.700 0.057 0.000 1.022 80 E HN 0.044 nan 8.360 nan 0.000 0.418 81 Q N 1.479 121.294 119.800 0.024 0.000 2.304 81 Q HA 0.391 4.734 4.340 0.006 0.000 0.270 81 Q C -1.210 174.799 176.000 0.015 0.000 1.035 81 Q CA -0.573 55.240 55.803 0.017 0.000 0.781 81 Q CB 2.365 31.120 28.738 0.029 0.000 1.261 81 Q HN 0.364 nan 8.270 nan 0.000 0.444 82 S N 2.081 117.780 115.700 -0.001 0.000 2.501 82 S HA 0.663 5.137 4.470 0.006 0.000 0.301 82 S C -0.657 173.942 174.600 -0.001 0.000 1.096 82 S CA -0.856 57.341 58.200 -0.005 0.000 1.063 82 S CB 1.046 64.230 63.200 -0.027 0.000 1.042 82 S HN 0.352 nan 8.310 nan 0.000 0.494 83 R N 1.411 121.915 120.500 0.007 0.000 2.651 83 R HA 0.439 4.783 4.340 0.006 0.000 0.278 83 R C -1.199 175.108 176.300 0.011 0.000 1.010 83 R CA -0.944 55.163 56.100 0.012 0.000 0.896 83 R CB 1.396 31.710 30.300 0.023 0.000 1.211 83 R HN 0.473 nan 8.270 nan 0.000 0.456 84 R N 0.253 120.755 120.500 0.003 0.000 2.490 84 R HA 0.292 4.636 4.340 0.006 0.000 0.280 84 R C -0.112 176.211 176.300 0.038 0.000 1.077 84 R CA -0.379 55.721 56.100 -0.000 0.000 1.065 84 R CB 0.537 30.798 30.300 -0.066 0.000 1.003 84 R HN 0.249 nan 8.270 nan 0.000 0.470 85 V N 3.430 123.370 119.914 0.044 0.000 2.389 85 V HA 0.192 4.316 4.120 0.006 0.000 0.264 85 V C 1.031 177.154 176.094 0.049 0.000 1.049 85 V CA 0.218 62.545 62.300 0.045 0.000 0.932 85 V CB 0.810 32.679 31.823 0.077 0.000 1.011 85 V HN 0.977 nan 8.190 nan 0.000 0.475 86 A N 4.356 127.189 122.820 0.021 0.000 2.021 86 A HA 0.114 4.438 4.320 0.006 0.000 0.216 86 A C 0.876 178.458 177.584 -0.005 0.000 1.163 86 A CA 0.660 52.714 52.037 0.028 0.000 0.676 86 A CB 0.132 19.132 19.000 -0.000 0.000 0.818 86 A HN 0.751 nan 8.150 nan 0.000 0.453 87 Q N -1.215 118.564 119.800 -0.034 0.000 2.391 87 Q HA 0.546 4.890 4.340 0.006 0.000 0.279 87 Q C -2.338 173.644 176.000 -0.029 0.000 1.028 87 Q CA -0.488 55.296 55.803 -0.031 0.000 0.836 87 Q CB 2.308 31.027 28.738 -0.031 0.000 1.414 87 Q HN 0.038 nan 8.270 nan 0.000 0.397 88 V N 4.893 124.767 119.914 -0.067 0.000 2.409 88 V HA 0.477 4.601 4.120 0.006 0.000 0.290 88 V C -0.619 175.412 176.094 -0.104 0.000 1.017 88 V CA -0.427 61.785 62.300 -0.146 0.000 0.841 88 V CB 1.443 33.084 31.823 -0.303 0.000 1.003 88 V HN 0.656 nan 8.190 nan 0.000 0.426 89 I N 6.792 127.355 120.570 -0.012 0.000 2.354 89 I HA 0.612 4.786 4.170 0.006 0.000 0.292 89 I C -0.233 175.990 176.117 0.177 0.000 0.989 89 I CA -0.536 60.792 61.300 0.047 0.000 1.188 89 I CB 1.485 39.487 38.000 0.004 0.000 1.342 89 I HN 0.586 nan 8.210 nan 0.000 0.457 90 I N 3.874 124.567 120.570 0.206 0.000 2.828 90 I HA 0.665 4.839 4.170 0.006 0.000 0.302 90 I C -2.862 173.429 176.117 0.290 0.000 1.101 90 I CA -2.853 58.578 61.300 0.218 0.000 1.031 90 I CB 2.154 40.189 38.000 0.057 0.000 1.231 90 I HN 0.180 nan 8.210 nan 0.000 0.427 91 P HA 0.085 nan 4.420 nan 0.000 0.267 91 P C 0.665 178.011 177.300 0.076 0.000 1.205 91 P CA -0.093 62.992 63.100 -0.026 0.000 0.765 91 P CB 0.959 32.330 31.700 -0.549 0.000 0.828 92 S N 1.146 116.919 115.700 0.122 0.000 2.442 92 S HA -0.164 4.310 4.470 0.006 0.000 0.236 92 S C 1.578 176.202 174.600 0.040 0.000 1.007 92 S CA 1.703 59.959 58.200 0.095 0.000 0.965 92 S CB -1.527 61.730 63.200 0.095 0.000 0.773 92 S HN 0.568 nan 8.310 nan 0.000 0.504 93 T N -1.962 112.564 114.554 -0.048 0.000 2.995 93 T HA 0.006 4.360 4.350 0.006 0.000 0.269 93 T C 0.584 175.271 174.700 -0.022 0.000 1.091 93 T CA 0.096 62.126 62.100 -0.115 0.000 1.128 93 T CB -0.858 67.764 68.868 -0.410 0.000 0.891 93 T HN 0.502 nan 8.240 nan 0.000 0.492 94 Y N 2.171 122.419 120.300 -0.087 0.000 2.511 94 Y HA 0.411 4.965 4.550 0.007 0.000 0.332 94 Y C -0.632 175.282 175.900 0.023 0.000 1.177 94 Y CA -1.134 56.968 58.100 0.004 0.000 1.422 94 Y CB 0.586 39.048 38.460 0.003 0.000 1.271 94 Y HN -0.063 nan 8.280 nan 0.000 0.550 95 V N 9.220 128.625 119.914 -0.849 0.000 2.350 95 V HA 0.298 4.422 4.120 0.006 0.000 0.285 95 V C -2.214 173.308 176.094 -0.953 0.000 1.014 95 V CA -2.226 59.680 62.300 -0.658 0.000 0.831 95 V CB 1.261 32.892 31.823 -0.320 0.000 1.000 95 V HN 0.757 nan 8.190 nan 0.000 0.433 96 P HA 0.126 nan 4.420 nan 0.000 0.263 96 P C 1.056 178.259 177.300 -0.160 0.000 1.175 96 P CA 1.710 64.686 63.100 -0.208 0.000 0.761 96 P CB 0.517 32.242 31.700 0.042 0.000 0.794 97 G N 1.190 109.959 108.800 -0.050 0.000 2.195 97 G HA2 -0.214 3.750 3.960 0.006 0.000 0.246 97 G HA3 -0.214 3.750 3.960 0.006 0.000 0.246 97 G C 0.389 175.204 174.900 -0.142 0.000 0.984 97 G CA 0.459 45.515 45.100 -0.073 0.000 0.633 97 G HN 0.830 nan 8.290 nan 0.000 0.525 98 T N -3.579 110.857 114.554 -0.198 0.000 2.804 98 T HA 0.714 5.067 4.350 0.006 0.000 0.272 98 T C 1.356 175.941 174.700 -0.192 0.000 0.986 98 T CA 1.076 63.038 62.100 -0.230 0.000 0.999 98 T CB 1.518 70.245 68.868 -0.235 0.000 1.307 98 T HN 0.804 nan 8.240 nan 0.000 0.586 99 T N -2.774 111.624 114.554 -0.261 0.000 2.978 99 T HA 0.259 4.612 4.350 0.006 0.000 0.248 99 T C 0.751 175.445 174.700 -0.011 0.000 1.018 99 T CA -0.251 61.695 62.100 -0.257 0.000 1.026 99 T CB -0.700 67.689 68.868 -0.799 0.000 1.032 99 T HN 0.639 nan 8.240 nan 0.000 0.485 100 N N 1.535 120.222 118.700 -0.021 0.000 2.441 100 N HA -0.054 4.690 4.740 0.006 0.000 0.251 100 N C -0.535 175.015 175.510 0.067 0.000 1.242 100 N CA -0.094 52.938 53.050 -0.029 0.000 0.898 100 N CB 0.026 38.460 38.487 -0.088 0.000 1.100 100 N HN 0.356 nan 8.380 nan 0.000 0.443 101 H N 0.255 119.345 119.070 0.034 0.000 2.756 101 H HA -0.172 4.388 4.556 0.006 0.000 0.315 101 H C -0.845 174.398 175.328 -0.142 0.000 1.210 101 H CA 0.433 56.403 56.048 -0.130 0.000 1.150 101 H CB -1.348 28.271 29.762 -0.239 0.000 1.463 101 H HN 0.615 nan 8.280 nan 0.000 0.427 102 D N 1.146 121.547 120.400 0.003 0.000 2.551 102 D HA 0.409 5.053 4.640 0.006 0.000 0.223 102 D C 0.302 176.507 176.300 -0.158 0.000 1.144 102 D CA -0.034 53.941 54.000 -0.040 0.000 1.025 102 D CB -0.377 40.513 40.800 0.150 0.000 1.085 102 D HN 0.522 nan 8.370 nan 0.000 0.506 103 I N 0.636 121.024 120.570 -0.303 0.000 2.827 103 I HA 0.667 4.841 4.170 0.006 0.000 0.298 103 I C -1.893 174.146 176.117 -0.130 0.000 1.235 103 I CA -0.714 60.428 61.300 -0.263 0.000 1.021 103 I CB 1.857 39.516 38.000 -0.569 0.000 1.259 103 I HN 0.208 nan 8.210 nan 0.000 0.427 104 A N 6.422 129.271 122.820 0.048 0.000 2.486 104 A HA 0.750 5.074 4.320 0.006 0.000 0.300 104 A C -2.129 175.572 177.584 0.195 0.000 1.048 104 A CA -0.479 51.642 52.037 0.139 0.000 0.696 104 A CB 1.779 20.892 19.000 0.188 0.000 1.278 104 A HN 0.638 nan 8.150 nan 0.000 0.405 105 L N 2.650 123.997 121.223 0.206 0.000 2.298 105 L HA 0.737 5.081 4.340 0.006 0.000 0.284 105 L C -1.639 175.384 176.870 0.253 0.000 1.013 105 L CA -0.459 54.518 54.840 0.229 0.000 0.824 105 L CB 0.995 43.127 42.059 0.122 0.000 1.221 105 L HN 0.533 nan 8.230 nan 0.000 0.418 106 L N 5.308 126.702 121.223 0.285 0.000 2.307 106 L HA 0.568 4.912 4.340 0.006 0.000 0.284 106 L C 0.071 176.996 176.870 0.092 0.000 1.023 106 L CA -0.152 54.792 54.840 0.173 0.000 0.810 106 L CB 1.417 43.554 42.059 0.130 0.000 1.231 106 L HN 0.569 nan 8.230 nan 0.000 0.423 107 R N 3.819 124.209 120.500 -0.184 0.000 2.255 107 R HA 0.552 4.896 4.340 0.006 0.000 0.326 107 R C -1.046 175.025 176.300 -0.381 0.000 0.986 107 R CA -0.610 55.052 56.100 -0.730 0.000 0.847 107 R CB 0.658 30.430 30.300 -0.880 0.000 1.111 107 R HN 0.611 nan 8.270 nan 0.000 0.452 108 L N 3.995 124.997 121.223 -0.368 0.000 2.395 108 L HA 0.109 4.452 4.340 0.006 0.000 0.269 108 L C 1.932 178.714 176.870 -0.146 0.000 1.133 108 L CA -0.473 54.269 54.840 -0.163 0.000 0.812 108 L CB 1.042 43.037 42.059 -0.107 0.000 1.125 108 L HN 0.718 nan 8.230 nan 0.000 0.452 109 H N 1.675 120.672 119.070 -0.123 0.000 2.387 109 H HA 0.020 4.580 4.556 0.007 0.000 0.299 109 H C -0.103 175.171 175.328 -0.089 0.000 1.090 109 H CA 1.182 57.170 56.048 -0.098 0.000 1.332 109 H CB 0.739 30.465 29.762 -0.060 0.000 1.386 109 H HN 0.508 nan 8.280 nan 0.000 0.516 110 Q N 0.844 120.670 119.800 0.043 0.000 2.359 110 Q HA 0.330 4.674 4.340 0.006 0.000 0.274 110 Q C -2.610 173.378 176.000 -0.019 0.000 1.074 110 Q CA -2.126 53.682 55.803 0.007 0.000 0.810 110 Q CB 2.895 31.692 28.738 0.097 0.000 1.342 110 Q HN 0.272 nan 8.270 nan 0.000 0.427 111 P HA 0.047 nan 4.420 nan 0.000 0.271 111 P C 0.080 177.386 177.300 0.010 0.000 1.216 111 P CA -0.180 62.909 63.100 -0.019 0.000 0.776 111 P CB 0.750 32.443 31.700 -0.013 0.000 0.881 112 V N 1.389 121.316 119.914 0.023 0.000 3.083 112 V HA 0.333 4.457 4.120 0.006 0.000 0.306 112 V C 0.168 176.286 176.094 0.041 0.000 1.077 112 V CA -0.601 61.721 62.300 0.036 0.000 1.073 112 V CB 0.838 32.692 31.823 0.052 0.000 1.081 112 V HN 0.254 nan 8.190 nan 0.000 0.474 113 V N 3.815 123.754 119.914 0.041 0.000 2.383 113 V HA 0.336 4.460 4.120 0.006 0.000 0.275 113 V C 0.300 176.426 176.094 0.052 0.000 1.036 113 V CA -0.513 61.812 62.300 0.042 0.000 0.889 113 V CB 1.034 32.877 31.823 0.034 0.000 0.985 113 V HN 0.742 nan 8.190 nan 0.000 0.459 114 L N 5.891 127.147 121.223 0.056 0.000 2.455 114 L HA 0.437 4.780 4.340 0.006 0.000 0.272 114 L C 0.753 177.655 176.870 0.055 0.000 1.174 114 L CA 0.413 55.290 54.840 0.062 0.000 0.869 114 L CB 0.722 42.821 42.059 0.067 0.000 1.130 114 L HN 0.919 nan 8.230 nan 0.000 0.474 115 T N -2.526 112.062 114.554 0.057 0.000 2.654 115 T HA 0.237 4.591 4.350 0.006 0.000 0.289 115 T C 0.363 175.081 174.700 0.030 0.000 1.062 115 T CA -0.713 61.421 62.100 0.057 0.000 1.041 115 T CB 1.346 70.268 68.868 0.089 0.000 1.417 115 T HN 0.379 nan 8.240 nan 0.000 0.510 116 D N -0.360 120.053 120.400 0.021 0.000 2.309 116 D HA 0.047 4.691 4.640 0.006 0.000 0.212 116 D C 1.116 177.237 176.300 -0.299 0.000 0.968 116 D CA 1.309 55.237 54.000 -0.119 0.000 0.882 116 D CB -0.150 40.569 40.800 -0.135 0.000 0.918 116 D HN 0.657 nan 8.370 nan 0.000 0.503 117 H N -1.927 117.116 119.070 -0.045 0.000 2.755 117 H HA 0.352 4.915 4.556 0.012 0.000 0.273 117 H C -0.478 174.818 175.328 -0.052 0.000 1.055 117 H CA -0.046 55.964 56.048 -0.063 0.000 1.191 117 H CB 1.077 30.815 29.762 -0.040 0.000 1.536 117 H HN -0.172 nan 8.280 nan 0.000 0.529 118 V N 1.768 121.717 119.914 0.059 0.000 2.445 118 V HA 0.344 4.468 4.120 0.006 0.000 0.283 118 V C -0.890 175.240 176.094 0.060 0.000 1.014 118 V CA -0.677 61.659 62.300 0.060 0.000 0.852 118 V CB 1.791 33.663 31.823 0.083 0.000 1.021 118 V HN -0.084 nan 8.190 nan 0.000 0.435 119 V N 6.949 126.903 119.914 0.067 0.000 2.760 119 V HA 0.573 4.697 4.120 0.006 0.000 0.309 119 V C -2.398 173.882 176.094 0.309 0.000 1.077 119 V CA -1.791 60.599 62.300 0.150 0.000 0.910 119 V CB 3.219 35.115 31.823 0.122 0.000 1.008 119 V HN 0.618 nan 8.190 nan 0.000 0.424 120 P HA 0.297 nan 4.420 nan 0.000 0.277 120 P C -0.938 176.532 177.300 0.283 0.000 1.240 120 P CA -0.411 62.864 63.100 0.291 0.000 0.798 120 P CB 1.709 33.524 31.700 0.192 0.000 0.979 121 L N 3.441 124.732 121.223 0.113 0.000 2.350 121 L HA 0.276 4.620 4.340 0.006 0.000 0.275 121 L C -0.407 176.384 176.870 -0.132 0.000 1.099 121 L CA -0.375 54.264 54.840 -0.335 0.000 0.808 121 L CB 0.453 42.113 42.059 -0.665 0.000 1.149 121 L HN 0.432 nan 8.230 nan 0.000 0.442 122 C N 5.102 124.292 119.300 -0.184 0.000 2.576 122 C HA 0.303 4.766 4.460 0.006 0.000 0.401 122 C C 0.296 175.357 174.990 0.118 0.000 1.314 122 C CA -0.842 58.150 59.018 -0.043 0.000 1.855 122 C CB -0.467 27.163 27.740 -0.182 0.000 2.537 122 C HN 0.655 nan 8.230 nan 0.000 0.578 123 L N 8.244 129.557 121.223 0.151 0.000 2.281 123 L HA 0.454 4.797 4.340 0.006 0.000 0.285 123 L C -1.503 175.519 176.870 0.253 0.000 1.074 123 L CA -0.913 54.039 54.840 0.188 0.000 0.817 123 L CB 0.366 42.509 42.059 0.141 0.000 1.168 123 L HN 0.539 nan 8.230 nan 0.000 0.434 124 P HA 0.231 nan 4.420 nan 0.000 0.278 124 P C -0.969 176.453 177.300 0.203 0.000 1.266 124 P CA -0.638 62.652 63.100 0.318 0.000 0.807 124 P CB 0.889 32.774 31.700 0.309 0.000 1.094 125 E N -0.087 120.222 120.200 0.182 0.000 2.373 125 E HA 0.081 4.435 4.350 0.006 0.000 0.263 125 E C 1.338 178.009 176.600 0.119 0.000 1.073 125 E CA -0.332 56.142 56.400 0.123 0.000 0.894 125 E CB 0.935 30.684 29.700 0.082 0.000 1.008 125 E HN 0.386 nan 8.360 nan 0.000 0.420 126 R N 1.044 121.593 120.500 0.082 0.000 2.080 126 R HA -0.185 4.159 4.340 0.006 0.000 0.236 126 R C 2.259 178.566 176.300 0.013 0.000 1.137 126 R CA 2.524 58.654 56.100 0.050 0.000 0.943 126 R CB -0.516 29.812 30.300 0.048 0.000 0.846 126 R HN 0.769 nan 8.270 nan 0.000 0.431 127 T N -0.939 113.629 114.554 0.023 0.000 2.708 127 T HA -0.198 4.156 4.350 0.006 0.000 0.266 127 T C 0.933 175.629 174.700 -0.008 0.000 1.037 127 T CA 0.630 62.729 62.100 -0.001 0.000 1.146 127 T CB -0.674 68.200 68.868 0.009 0.000 0.865 127 T HN 0.221 nan 8.240 nan 0.000 0.435 128 F N 3.418 123.289 119.950 -0.131 0.000 2.629 128 F HA 0.409 4.939 4.527 0.006 0.000 0.369 128 F C -0.002 175.644 175.800 -0.257 0.000 1.125 128 F CA -0.479 57.397 58.000 -0.207 0.000 1.330 128 F CB 0.037 38.903 39.000 -0.224 0.000 1.071 128 F HN 0.216 nan 8.300 nan 0.000 0.595 135 F N 1.352 121.301 119.950 -0.001 0.000 2.425 135 F HA 0.626 5.156 4.527 0.006 0.000 0.331 135 F C 0.066 175.872 175.800 0.011 0.000 1.085 135 F CA -0.205 57.806 58.000 0.019 0.000 1.028 135 F CB 2.194 41.228 39.000 0.057 0.000 1.177 135 F HN -0.100 nan 8.300 nan 0.000 0.487 136 S N 1.791 117.588 115.700 0.161 0.000 2.618 136 S HA 0.659 5.133 4.470 0.006 0.000 0.277 136 S C -1.185 173.416 174.600 0.002 0.000 1.138 136 S CA -0.830 57.363 58.200 -0.011 0.000 0.844 136 S CB 1.751 64.652 63.200 -0.498 0.000 1.127 136 S HN 0.374 nan 8.310 nan 0.000 0.474 137 L N 2.222 123.479 121.223 0.057 0.000 2.309 137 L HA 0.736 5.080 4.340 0.006 0.000 0.282 137 L C -0.519 176.352 176.870 0.001 0.000 1.036 137 L CA -0.894 53.988 54.840 0.070 0.000 0.806 137 L CB 1.400 43.525 42.059 0.110 0.000 1.220 137 L HN 0.509 nan 8.230 nan 0.000 0.429 138 V N 0.018 119.965 119.914 0.054 0.000 2.680 138 V HA 0.931 5.055 4.120 0.006 0.000 0.309 138 V C -0.234 175.911 176.094 0.085 0.000 1.052 138 V CA -0.439 61.932 62.300 0.117 0.000 0.908 138 V CB 1.637 33.591 31.823 0.218 0.000 1.001 138 V HN 0.862 nan 8.190 nan 0.000 0.431 139 S N 1.375 117.116 115.700 0.069 0.000 2.607 139 S HA 1.058 5.531 4.470 0.006 0.000 0.273 139 S C -0.198 174.356 174.600 -0.077 0.000 1.148 139 S CA -0.213 57.963 58.200 -0.039 0.000 0.833 139 S CB 1.594 64.733 63.200 -0.102 0.000 1.130 139 S HN 2.479 nan 8.310 nan 0.000 0.470 140 G N -0.606 108.057 108.800 -0.230 0.000 2.316 140 G HA2 0.374 4.337 3.960 0.006 0.000 0.296 140 G HA3 0.374 4.337 3.960 0.006 0.000 0.296 140 G C -1.470 173.248 174.900 -0.304 0.000 1.399 140 G CA -0.793 44.171 45.100 -0.226 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.565 141 W N 1.348 122.650 121.300 0.003 0.000 3.067 141 W HA 0.396 5.061 4.660 0.008 0.000 0.417 141 W C 1.091 177.603 176.519 -0.011 0.000 1.029 141 W CA -0.099 57.234 57.345 -0.019 0.000 1.992 141 W CB 0.768 30.208 29.460 -0.034 0.000 1.122 141 W HN 0.825 nan 8.180 nan 0.000 0.681 142 G N 1.008 109.898 108.800 0.149 0.000 2.570 142 G HA2 0.097 4.061 3.960 0.006 0.000 0.276 142 G HA3 0.097 4.061 3.960 0.006 0.000 0.276 142 G C 0.044 174.988 174.900 0.073 0.000 1.346 142 G CA -0.479 44.683 45.100 0.104 0.000 1.034 142 G HN 0.057 nan 8.290 nan 0.000 0.512 143 Q N -0.792 119.041 119.800 0.055 0.000 2.330 143 Q HA 0.100 4.443 4.340 0.006 0.000 0.279 143 Q C 1.201 177.221 176.000 0.034 0.000 1.024 143 Q CA -0.102 55.725 55.803 0.040 0.000 0.900 143 Q CB 1.066 29.823 28.738 0.032 0.000 1.221 143 Q HN 0.386 nan 8.270 nan 0.000 0.396 144 L N 2.292 123.531 121.223 0.026 0.000 2.418 144 L HA 0.098 4.442 4.340 0.006 0.000 0.218 144 L C 0.225 177.105 176.870 0.017 0.000 1.125 144 L CA 0.605 55.456 54.840 0.019 0.000 0.835 144 L CB 0.100 42.167 42.059 0.014 0.000 0.953 144 L HN 0.455 nan 8.230 nan 0.000 0.454 145 L N -1.735 119.498 121.223 0.017 0.000 2.505 145 L HA 0.200 4.544 4.340 0.006 0.000 0.259 145 L C 0.431 177.310 176.870 0.015 0.000 0.952 145 L CA -0.613 54.236 54.840 0.014 0.000 0.840 145 L CB 2.050 44.115 42.059 0.010 0.000 1.358 145 L HN -0.258 nan 8.230 nan 0.000 0.409 146 D N 1.265 121.673 120.400 0.014 0.000 2.248 146 D HA -0.224 4.419 4.640 0.006 0.000 0.189 146 D C 0.852 177.158 176.300 0.011 0.000 1.011 146 D CA 1.942 55.950 54.000 0.012 0.000 0.868 146 D CB 0.360 41.164 40.800 0.008 0.000 0.931 146 D HN 0.525 nan 8.370 nan 0.000 0.449 150 A N -0.425 122.402 122.820 0.011 0.000 2.366 150 A HA 0.725 5.048 4.320 0.006 0.000 0.249 150 A C 1.080 178.677 177.584 0.023 0.000 1.084 150 A CA 0.851 52.896 52.037 0.013 0.000 0.794 150 A CB -0.089 18.917 19.000 0.010 0.000 1.034 150 A HN 1.939 nan 8.150 nan 0.000 0.491 151 T N -1.076 113.495 114.554 0.028 0.000 2.847 151 T HA 0.652 5.006 4.350 0.006 0.000 0.279 151 T C 0.187 174.923 174.700 0.059 0.000 0.984 151 T CA -0.095 62.035 62.100 0.050 0.000 0.988 151 T CB 1.136 70.039 68.868 0.057 0.000 1.040 151 T HN 1.426 nan 8.240 nan 0.000 0.528 152 A N 0.814 123.692 122.820 0.096 0.000 2.310 152 A HA 0.633 4.957 4.320 0.006 0.000 0.299 152 A C 1.079 178.764 177.584 0.169 0.000 1.147 152 A CA -0.922 51.176 52.037 0.102 0.000 0.818 152 A CB 0.106 19.148 19.000 0.070 0.000 1.096 152 A HN 0.932 nan 8.150 nan 0.000 0.495 153 L N 0.528 121.812 121.223 0.101 0.000 2.249 153 L HA 0.115 4.459 4.340 0.006 0.000 0.207 153 L C 0.875 177.821 176.870 0.126 0.000 1.090 153 L CA 0.819 55.703 54.840 0.073 0.000 0.802 153 L CB -0.023 42.038 42.059 0.004 0.000 0.947 153 L HN 0.708 nan 8.230 nan 0.000 0.453 154 E N 0.794 121.030 120.200 0.060 0.000 2.204 154 E HA 0.251 4.604 4.350 0.006 0.000 0.276 154 E C -0.969 175.535 176.600 -0.160 0.000 0.974 154 E CA -0.989 55.344 56.400 -0.113 0.000 0.815 154 E CB 2.458 32.051 29.700 -0.177 0.000 1.119 154 E HN -0.127 nan 8.360 nan 0.000 0.393 155 L N 3.619 124.613 121.223 -0.381 0.000 2.540 155 L HA 0.011 4.355 4.340 0.006 0.000 0.276 155 L C -0.697 175.922 176.870 -0.419 0.000 1.212 155 L CA 0.914 55.270 54.840 -0.806 0.000 0.893 155 L CB 0.098 41.699 42.059 -0.764 0.000 1.138 155 L HN 0.490 nan 8.230 nan 0.000 0.491 156 M N 5.691 125.052 119.600 -0.398 0.000 2.537 156 M HA 0.541 5.025 4.480 0.006 0.000 0.324 156 M C -0.606 175.591 176.300 -0.171 0.000 1.187 156 M CA -0.582 54.599 55.300 -0.199 0.000 0.993 156 M CB 1.486 34.011 32.600 -0.124 0.000 1.666 156 M HN 0.462 nan 8.290 nan 0.000 0.461 157 V N 3.261 123.119 119.914 -0.094 0.000 3.049 157 V HA 0.825 4.949 4.120 0.006 0.000 0.309 157 V C -2.128 173.967 176.094 0.000 0.000 1.148 157 V CA -0.762 61.505 62.300 -0.055 0.000 0.990 157 V CB 2.914 34.691 31.823 -0.076 0.000 1.039 157 V HN 0.813 nan 8.190 nan 0.000 0.430 158 L N 4.453 125.704 121.223 0.046 0.000 2.472 158 L HA 0.581 4.925 4.340 0.006 0.000 0.260 158 L C -0.802 176.154 176.870 0.143 0.000 0.963 158 L CA -0.119 54.778 54.840 0.096 0.000 0.829 158 L CB 2.250 44.385 42.059 0.128 0.000 1.348 158 L HN 0.785 nan 8.230 nan 0.000 0.408 159 N N 2.951 121.759 118.700 0.179 0.000 2.419 159 N HA 0.641 5.384 4.740 0.006 0.000 0.264 159 N C -1.210 174.560 175.510 0.433 0.000 1.031 159 N CA -0.467 52.731 53.050 0.247 0.000 0.951 159 N CB 1.177 39.747 38.487 0.138 0.000 1.101 159 N HN 0.539 nan 8.380 nan 0.000 0.488 160 V N 1.950 122.098 119.914 0.389 0.000 2.735 160 V HA 0.712 4.836 4.120 0.006 0.000 0.310 160 V C -2.687 173.459 176.094 0.088 0.000 1.061 160 V CA -2.242 60.228 62.300 0.284 0.000 0.913 160 V CB 1.890 33.823 31.823 0.184 0.000 1.005 160 V HN 0.525 nan 8.190 nan 0.000 0.428 161 P HA 0.438 nan 4.420 nan 0.000 0.288 161 P C -0.989 176.118 177.300 -0.321 0.000 1.267 161 P CA -0.538 62.176 63.100 -0.643 0.000 0.815 161 P CB 1.852 33.007 31.700 -0.909 0.000 0.989 162 R N 2.356 122.691 120.500 -0.275 0.000 2.500 162 R HA 0.578 4.922 4.340 0.006 0.000 0.277 162 R C -0.899 175.258 176.300 -0.238 0.000 1.026 162 R CA -0.553 55.443 56.100 -0.172 0.000 1.058 162 R CB 0.351 30.536 30.300 -0.191 0.000 1.078 162 R HN 0.354 nan 8.270 nan 0.000 0.509 163 L N 3.209 124.302 121.223 -0.217 0.000 2.370 163 L HA 0.460 4.804 4.340 0.006 0.000 0.266 163 L C -0.105 176.649 176.870 -0.193 0.000 1.002 163 L CA -0.505 54.177 54.840 -0.262 0.000 0.818 163 L CB 1.974 43.775 42.059 -0.429 0.000 1.325 163 L HN 0.660 nan 8.230 nan 0.000 0.418 164 M N 0.582 120.075 119.600 -0.178 0.000 2.241 164 M HA 0.134 4.618 4.480 0.006 0.000 0.335 164 M C 1.198 177.424 176.300 -0.123 0.000 1.122 164 M CA -0.067 55.150 55.300 -0.138 0.000 1.164 164 M CB 1.103 33.629 32.600 -0.125 0.000 1.459 164 M HN 0.743 nan 8.290 nan 0.000 0.461 165 T N 0.264 114.768 114.554 -0.083 0.000 2.759 165 T HA -0.222 4.131 4.350 0.006 0.000 0.269 165 T C 1.576 176.238 174.700 -0.064 0.000 1.042 165 T CA 1.568 63.631 62.100 -0.063 0.000 1.140 165 T CB -0.183 68.668 68.868 -0.028 0.000 0.864 165 T HN 0.696 nan 8.240 nan 0.000 0.455 166 Q N 0.645 120.407 119.800 -0.062 0.000 2.061 166 Q HA -0.198 4.145 4.340 0.006 0.000 0.204 166 Q C 1.788 177.753 176.000 -0.059 0.000 0.984 166 Q CA 1.755 57.528 55.803 -0.050 0.000 0.846 166 Q CB -0.081 28.627 28.738 -0.049 0.000 0.902 166 Q HN 0.453 nan 8.270 nan 0.000 0.421 167 D N -0.108 120.238 120.400 -0.090 0.000 2.117 167 D HA -0.156 4.488 4.640 0.006 0.000 0.198 167 D C 2.012 178.232 176.300 -0.133 0.000 0.982 167 D CA 1.071 55.007 54.000 -0.106 0.000 0.828 167 D CB -0.526 40.188 40.800 -0.142 0.000 0.967 167 D HN 0.359 nan 8.370 nan 0.000 0.464 168 c N 1.104 119.586 118.600 -0.197 0.000 2.413 168 c HA -0.086 4.488 4.570 0.006 0.000 0.276 168 c C 1.324 175.396 174.090 -0.030 0.000 1.236 168 c CA -0.003 56.184 56.329 -0.236 0.000 1.735 168 c CB -1.058 41.322 42.510 -0.217 0.000 2.031 168 c HN 0.152 nan 8.230 nan 0.000 0.474 169 L N 2.321 123.536 121.223 -0.013 0.000 2.485 169 L HA 0.240 4.584 4.340 0.006 0.000 0.275 169 L C -1.002 175.887 176.870 0.031 0.000 1.207 169 L CA -1.101 53.757 54.840 0.029 0.000 0.855 169 L CB -0.665 41.407 42.059 0.022 0.000 1.114 169 L HN 0.356 nan 8.230 nan 0.000 0.485 176 I N 1.996 122.693 120.570 0.211 0.000 2.291 176 I HA 0.144 4.318 4.170 0.006 0.000 0.292 176 I C 1.527 177.721 176.117 0.130 0.000 1.064 176 I CA -0.084 61.345 61.300 0.214 0.000 1.269 176 I CB -0.276 37.803 38.000 0.131 0.000 1.418 176 I HN 0.567 nan 8.210 nan 0.000 0.485 177 T N 2.861 117.498 114.554 0.139 0.000 2.849 177 T HA 0.223 4.577 4.350 0.006 0.000 0.276 177 T C 1.279 175.988 174.700 0.015 0.000 0.971 177 T CA -0.578 61.574 62.100 0.087 0.000 0.949 177 T CB 1.256 70.209 68.868 0.142 0.000 1.093 177 T HN 0.621 nan 8.240 nan 0.000 0.545 178 E N -0.072 120.059 120.200 -0.115 0.000 2.409 178 E HA -0.154 4.199 4.350 0.006 0.000 0.198 178 E C 0.390 176.746 176.600 -0.406 0.000 1.024 178 E CA 1.072 57.298 56.400 -0.291 0.000 0.861 178 E CB -0.494 28.945 29.700 -0.435 0.000 0.788 178 E HN 0.844 nan 8.360 nan 0.000 0.521 179 Y N 0.601 120.900 120.300 -0.002 0.000 2.532 179 Y HA 0.390 4.944 4.550 0.006 0.000 0.283 179 Y C 0.847 176.809 175.900 0.102 0.000 1.181 179 Y CA -0.004 58.107 58.100 0.018 0.000 1.256 179 Y CB 0.134 38.535 38.460 -0.100 0.000 1.112 179 Y HN -0.069 nan 8.280 nan 0.000 0.521 180 M N -0.361 119.338 119.600 0.166 0.000 2.664 180 M HA 0.550 5.034 4.480 0.006 0.000 0.279 180 M C -1.517 174.877 176.300 0.156 0.000 1.275 180 M CA -1.028 54.347 55.300 0.125 0.000 0.829 180 M CB 3.165 35.838 32.600 0.123 0.000 1.727 180 M HN -0.024 nan 8.290 nan 0.000 0.459 181 F N -1.366 118.575 119.950 -0.014 0.000 2.678 181 F HA 0.777 5.308 4.527 0.006 0.000 0.308 181 F C -1.740 174.028 175.800 -0.054 0.000 1.118 181 F CA -1.385 56.574 58.000 -0.068 0.000 0.959 181 F CB 0.611 39.546 39.000 -0.108 0.000 1.305 181 F HN 0.571 nan 8.300 nan 0.000 0.443 182 c N 2.370 121.033 118.600 0.105 0.000 2.370 182 c HA 0.946 5.520 4.570 0.006 0.000 0.354 182 c C 0.188 174.356 174.090 0.130 0.000 1.218 182 c CA -0.072 56.266 56.329 0.014 0.000 2.154 182 c CB 0.466 42.892 42.510 -0.141 0.000 2.391 182 c HN 1.117 nan 8.230 nan 0.000 0.540 183 A N 2.161 125.101 122.820 0.200 0.000 2.547 183 A HA 0.643 4.967 4.320 0.006 0.000 0.279 183 A C -1.350 176.388 177.584 0.256 0.000 1.088 183 A CA -0.413 51.718 52.037 0.157 0.000 0.796 183 A CB 0.217 19.282 19.000 0.108 0.000 1.308 183 A HN 0.754 nan 8.150 nan 0.000 0.415 184 Y N 1.180 121.610 120.300 0.216 0.000 2.320 184 Y HA 0.425 4.979 4.550 0.006 0.000 0.324 184 Y C 1.521 177.227 175.900 -0.323 0.000 1.190 184 Y CA 0.092 58.221 58.100 0.048 0.000 1.215 184 Y CB 1.677 40.178 38.460 0.068 0.000 1.221 184 Y HN 0.691 nan 8.280 nan 0.000 0.486 185 S N -1.365 114.112 115.700 -0.371 0.000 2.582 185 S HA -0.001 4.473 4.470 0.006 0.000 0.234 185 S C 0.294 174.787 174.600 -0.178 0.000 0.961 185 S CA -0.078 57.808 58.200 -0.524 0.000 0.953 185 S CB -0.405 62.330 63.200 -0.776 0.000 0.800 185 S HN 0.750 nan 8.310 nan 0.000 0.471 186 D N 1.011 121.385 120.400 -0.042 0.000 2.340 186 D HA 0.241 4.885 4.640 0.006 0.000 0.217 186 D C 1.074 177.366 176.300 -0.014 0.000 1.081 186 D CA 0.203 54.195 54.000 -0.013 0.000 0.842 186 D CB -0.602 40.212 40.800 0.023 0.000 0.934 186 D HN 0.487 nan 8.370 nan 0.000 0.511 187 G N 1.333 110.124 108.800 -0.014 0.000 2.417 187 G HA2 -0.298 3.666 3.960 0.006 0.000 0.291 187 G HA3 -0.298 3.666 3.960 0.006 0.000 0.291 187 G C -0.232 174.664 174.900 -0.007 0.000 1.094 187 G CA -0.258 44.840 45.100 -0.004 0.000 1.146 187 G HN 0.395 nan 8.290 nan 0.000 0.519 188 K N 0.483 120.869 120.400 -0.024 0.000 2.524 188 K HA 0.383 4.706 4.320 0.006 0.000 0.279 188 K C 0.190 176.913 176.600 0.206 0.000 0.993 188 K CA 0.621 56.937 56.287 0.048 0.000 1.030 188 K CB 0.567 33.018 32.500 -0.082 0.000 0.891 188 K HN 0.470 nan 8.250 nan 0.000 0.488 189 D N -0.106 120.399 120.400 0.175 0.000 2.807 189 D HA 0.080 4.724 4.640 0.006 0.000 0.279 189 D C -1.084 175.310 176.300 0.156 0.000 1.247 189 D CA -0.385 53.731 54.000 0.193 0.000 0.749 189 D CB 0.901 41.779 40.800 0.129 0.000 1.264 189 D HN 0.402 nan 8.370 nan 0.000 0.421 190 S N -0.309 115.491 115.700 0.167 0.000 2.686 190 S HA 0.778 5.252 4.470 0.006 0.000 0.270 190 S C 0.118 174.759 174.600 0.069 0.000 1.194 190 S CA -0.483 57.796 58.200 0.131 0.000 0.990 190 S CB 1.459 64.762 63.200 0.172 0.000 1.029 190 S HN 0.752 nan 8.310 nan 0.000 0.560 191 c N -0.518 118.116 118.600 0.056 0.000 3.316 191 c HA 0.517 5.091 4.570 0.006 0.000 0.360 191 c C -1.122 172.998 174.090 0.050 0.000 1.560 191 c CA -0.881 55.473 56.329 0.043 0.000 1.229 191 c CB 0.813 43.348 42.510 0.042 0.000 1.823 191 c HN 1.027 nan 8.230 nan 0.000 0.440 192 K N 1.101 121.529 120.400 0.047 0.000 2.524 192 K HA 0.359 4.683 4.320 0.006 0.000 0.279 192 K C 1.081 177.718 176.600 0.060 0.000 0.993 192 K CA 1.517 57.838 56.287 0.056 0.000 1.030 192 K CB -0.020 32.505 32.500 0.042 0.000 0.891 192 K HN 1.298 nan 8.250 nan 0.000 0.488 193 G N 2.801 111.640 108.800 0.066 0.000 2.284 193 G HA2 -0.249 3.715 3.960 0.006 0.000 0.230 193 G HA3 -0.249 3.715 3.960 0.006 0.000 0.230 193 G C 0.573 175.523 174.900 0.084 0.000 1.021 193 G CA 0.214 45.352 45.100 0.064 0.000 0.619 193 G HN 0.702 nan 8.290 nan 0.000 0.510 194 D N 1.355 121.806 120.400 0.085 0.000 2.317 194 D HA 0.160 4.804 4.640 0.006 0.000 0.211 194 D C 1.424 177.779 176.300 0.090 0.000 0.966 194 D CA 0.871 54.927 54.000 0.092 0.000 0.876 194 D CB -0.071 40.780 40.800 0.085 0.000 0.927 194 D HN 0.407 nan 8.370 nan 0.000 0.519 195 S N -0.382 115.365 115.700 0.079 0.000 2.599 195 S HA 0.214 4.687 4.470 0.006 0.000 0.303 195 S C 1.609 176.215 174.600 0.009 0.000 1.267 195 S CA 0.875 59.114 58.200 0.066 0.000 1.055 195 S CB 0.705 63.946 63.200 0.069 0.000 0.790 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.229 111.047 108.800 0.030 0.000 2.241 196 G HA2 -0.195 3.769 3.960 0.006 0.000 0.244 196 G HA3 -0.195 3.769 3.960 0.006 0.000 0.244 196 G C 0.459 175.432 174.900 0.123 0.000 0.998 196 G CA 0.020 45.149 45.100 0.047 0.000 0.621 196 G HN 1.166 nan 8.290 nan 0.000 0.519 197 G N 1.125 110.009 108.800 0.139 0.000 2.667 197 G HA2 0.545 4.509 3.960 0.006 0.000 0.250 197 G HA3 0.545 4.509 3.960 0.006 0.000 0.250 197 G C -1.734 173.292 174.900 0.210 0.000 1.212 197 G CA -0.045 45.157 45.100 0.171 0.000 0.874 197 G HN 0.408 nan 8.290 nan 0.000 0.561 198 P HA 0.128 nan 4.420 nan 0.000 0.281 198 P C -1.021 176.438 177.300 0.265 0.000 1.249 198 P CA -0.194 63.048 63.100 0.236 0.000 0.810 198 P CB 1.313 33.145 31.700 0.219 0.000 1.008 199 H N 2.020 121.192 119.070 0.171 0.000 2.792 199 H HA 0.550 5.109 4.556 0.006 0.000 0.298 199 H C -1.482 173.938 175.328 0.154 0.000 1.042 199 H CA -0.596 55.524 56.048 0.121 0.000 1.300 199 H CB 0.679 30.473 29.762 0.054 0.000 1.431 199 H HN 0.433 nan 8.280 nan 0.000 0.496 200 A N 4.309 127.162 122.820 0.056 0.000 2.304 200 A HA 0.529 4.853 4.320 0.006 0.000 0.323 200 A C -0.291 177.465 177.584 0.286 0.000 1.195 200 A CA -0.625 51.518 52.037 0.176 0.000 0.826 200 A CB 0.842 19.935 19.000 0.155 0.000 1.184 200 A HN 0.661 nan 8.150 nan 0.000 0.496 201 T N 2.048 116.787 114.554 0.309 0.000 2.779 201 T HA 0.380 4.734 4.350 0.006 0.000 0.280 201 T C -0.731 174.059 174.700 0.150 0.000 0.987 201 T CA -0.085 62.143 62.100 0.213 0.000 0.966 201 T CB 0.532 69.472 68.868 0.121 0.000 0.933 201 T HN 0.649 nan 8.240 nan 0.000 0.442 202 H N 2.461 121.286 119.070 -0.409 0.000 2.604 202 H HA 0.458 5.019 4.556 0.007 0.000 0.306 202 H C -1.553 173.631 175.328 -0.240 0.000 1.075 202 H CA -0.814 54.689 56.048 -0.908 0.000 1.357 202 H CB 0.098 28.892 29.762 -1.613 0.000 1.426 202 H HN 0.626 nan 8.280 nan 0.000 0.470 203 Y N 4.427 124.611 120.300 -0.193 0.000 2.361 203 Y HA 0.242 4.796 4.550 0.006 0.000 0.328 203 Y C -0.018 175.832 175.900 -0.083 0.000 1.044 203 Y CA -1.009 57.026 58.100 -0.108 0.000 1.085 203 Y CB 0.745 39.242 38.460 0.062 0.000 1.194 203 Y HN 0.852 nan 8.280 nan 0.000 0.438 204 R N 4.405 124.437 120.500 -0.780 0.000 3.225 204 R HA -0.240 4.104 4.340 0.006 0.000 0.245 204 R C 0.984 177.125 176.300 -0.265 0.000 0.928 204 R CA 1.293 57.067 56.100 -0.543 0.000 0.632 204 R CB -1.647 28.302 30.300 -0.586 0.000 1.038 204 R HN 1.426 nan 8.270 nan 0.000 0.461 205 G N -1.624 106.976 108.800 -0.334 0.000 2.176 205 G HA2 -0.310 3.654 3.960 0.006 0.000 0.253 205 G HA3 -0.310 3.654 3.960 0.006 0.000 0.253 205 G C 0.142 175.102 174.900 0.101 0.000 0.979 205 G CA 0.482 45.535 45.100 -0.078 0.000 0.641 205 G HN 0.451 nan 8.290 nan 0.000 0.530 206 T N -0.526 114.071 114.554 0.073 0.000 2.909 206 T HA 0.557 4.910 4.350 0.006 0.000 0.299 206 T C -1.041 173.645 174.700 -0.024 0.000 1.073 206 T CA -0.484 61.656 62.100 0.066 0.000 0.999 206 T CB 1.556 70.401 68.868 -0.038 0.000 1.098 206 T HN 0.312 nan 8.240 nan 0.000 0.477 207 W N 1.864 123.080 121.300 -0.140 0.000 2.469 207 W HA 0.669 5.335 4.660 0.009 0.000 0.320 207 W C -0.862 175.335 176.519 -0.535 0.000 1.086 207 W CA -0.458 56.770 57.345 -0.194 0.000 1.211 207 W CB 0.731 29.998 29.460 -0.322 0.000 1.298 207 W HN 0.561 nan 8.180 nan 0.000 0.525 208 Y N 2.181 122.565 120.300 0.141 0.000 2.545 208 Y HA 0.462 5.016 4.550 0.007 0.000 0.348 208 Y C -0.444 175.482 175.900 0.043 0.000 1.002 208 Y CA -1.534 56.611 58.100 0.076 0.000 1.039 208 Y CB 1.250 39.800 38.460 0.150 0.000 1.271 208 Y HN 0.121 nan 8.280 nan 0.000 0.467 209 L N 2.379 123.715 121.223 0.187 0.000 2.315 209 L HA 0.340 4.684 4.340 0.006 0.000 0.283 209 L C 0.756 177.760 176.870 0.223 0.000 1.089 209 L CA 0.591 55.529 54.840 0.164 0.000 0.833 209 L CB 0.243 42.380 42.059 0.130 0.000 1.170 209 L HN 0.906 nan 8.230 nan 0.000 0.442 210 T N 0.585 115.305 114.554 0.277 0.000 2.955 210 T HA 0.549 4.903 4.350 0.006 0.000 0.251 210 T C 0.610 175.521 174.700 0.350 0.000 1.002 210 T CA 0.240 62.491 62.100 0.251 0.000 0.970 210 T CB 0.328 69.308 68.868 0.187 0.000 1.091 210 T HN 0.687 nan 8.240 nan 0.000 0.495 211 G N 0.434 109.481 108.800 0.412 0.000 2.684 211 G HA2 0.685 4.649 3.960 0.006 0.000 0.290 211 G HA3 0.685 4.649 3.960 0.006 0.000 0.290 211 G C -1.972 173.116 174.900 0.313 0.000 1.425 211 G CA -1.001 44.306 45.100 0.345 0.000 0.822 211 G HN 0.331 nan 8.290 nan 0.000 0.482 212 I N 0.580 121.303 120.570 0.254 0.000 2.498 212 I HA 0.271 4.445 4.170 0.006 0.000 0.290 212 I C 0.024 176.280 176.117 0.232 0.000 1.032 212 I CA -1.087 60.352 61.300 0.232 0.000 1.073 212 I CB 2.377 40.462 38.000 0.143 0.000 1.251 212 I HN 0.160 nan 8.210 nan 0.000 0.426 213 V N 5.107 125.170 119.914 0.248 0.000 2.509 213 V HA -0.043 4.081 4.120 0.006 0.000 0.297 213 V C 0.834 176.927 176.094 -0.002 0.000 1.014 213 V CA 0.859 63.201 62.300 0.071 0.000 1.127 213 V CB 0.735 32.636 31.823 0.131 0.000 0.925 213 V HN 0.980 nan 8.190 nan 0.000 0.480 214 S N 5.083 120.685 115.700 -0.163 0.000 3.334 214 S HA 0.363 4.837 4.470 0.006 0.000 0.224 214 S C -0.017 174.680 174.600 0.161 0.000 0.959 214 S CA 0.069 58.320 58.200 0.085 0.000 0.815 214 S CB 0.529 63.792 63.200 0.106 0.000 0.861 214 S HN 0.878 nan 8.310 nan 0.000 0.596 215 W N -0.038 121.120 121.300 -0.237 0.000 2.874 215 W HA 0.648 5.311 4.660 0.006 0.000 0.403 215 W C -0.494 175.911 176.519 -0.191 0.000 1.144 215 W CA -0.445 56.778 57.345 -0.203 0.000 1.175 215 W CB 0.314 29.656 29.460 -0.197 0.000 1.483 215 W HN 0.614 nan 8.180 nan 0.000 0.591 216 G N 0.025 108.915 108.800 0.151 0.000 2.368 216 G HA2 0.390 4.354 3.960 0.006 0.000 0.293 216 G HA3 0.390 4.354 3.960 0.006 0.000 0.293 216 G C -1.861 173.117 174.900 0.131 0.000 1.467 216 G CA -0.947 44.123 45.100 -0.051 0.000 0.804 216 G HN 0.510 nan 8.290 nan 0.000 0.535 220 c N 2.728 121.329 118.600 0.003 0.000 3.963 220 c HA 0.514 5.087 4.570 0.006 0.000 0.580 220 c C 1.090 175.193 174.090 0.021 0.000 1.103 220 c CA 0.304 56.642 56.329 0.016 0.000 1.124 220 c CB -2.868 39.656 42.510 0.023 0.000 1.374 220 c HN 1.038 nan 8.230 nan 0.000 0.645 221 T N -3.927 110.647 114.554 0.034 0.000 3.343 221 T HA 0.292 4.646 4.350 0.006 0.000 0.383 221 T C -0.790 173.955 174.700 0.075 0.000 1.615 221 T CA -0.719 61.417 62.100 0.059 0.000 1.153 221 T CB 0.103 69.008 68.868 0.062 0.000 1.434 221 T HN -0.104 nan 8.240 nan 0.000 0.476 222 V N 2.702 122.643 119.914 0.045 0.000 2.617 222 V HA 0.427 4.551 4.120 0.006 0.000 0.304 222 V C 1.888 177.955 176.094 -0.045 0.000 1.040 222 V CA 1.771 64.064 62.300 -0.011 0.000 1.149 222 V CB 0.284 32.103 31.823 -0.007 0.000 0.914 222 V HN 2.000 nan 8.190 nan 0.000 0.487 223 G N 3.417 112.100 108.800 -0.194 0.000 2.141 223 G HA2 -0.183 3.780 3.960 0.006 0.000 0.242 223 G HA3 -0.183 3.780 3.960 0.006 0.000 0.242 223 G C 0.008 174.476 174.900 -0.720 0.000 0.982 223 G CA 0.123 44.998 45.100 -0.374 0.000 0.662 223 G HN 0.821 nan 8.290 nan 0.000 0.527 224 H N -1.523 117.394 119.070 -0.256 0.000 2.961 224 H HA 0.666 5.226 4.556 0.006 0.000 0.371 224 H C -0.831 174.242 175.328 -0.425 0.000 1.190 224 H CA -0.657 55.264 56.048 -0.213 0.000 1.138 224 H CB 1.579 31.297 29.762 -0.073 0.000 1.816 224 H HN 0.066 nan 8.280 nan 0.000 0.551 225 F N -0.517 119.479 119.950 0.077 0.000 2.575 225 F HA 0.495 5.026 4.527 0.006 0.000 0.330 225 F C 1.192 176.954 175.800 -0.064 0.000 1.056 225 F CA -0.749 57.261 58.000 0.018 0.000 0.964 225 F CB 1.362 40.351 39.000 -0.018 0.000 1.258 225 F HN 0.556 nan 8.300 nan 0.000 0.484 226 G N 0.352 109.252 108.800 0.167 0.000 2.503 226 G HA2 0.502 4.466 3.960 0.006 0.000 0.257 226 G HA3 0.502 4.466 3.960 0.006 0.000 0.257 226 G C -1.346 173.377 174.900 -0.295 0.000 1.214 226 G CA -0.397 44.649 45.100 -0.090 0.000 0.839 226 G HN 0.438 nan 8.290 nan 0.000 0.559 227 V N 1.572 121.006 119.914 -0.798 0.000 2.495 227 V HA 0.471 4.594 4.120 0.006 0.000 0.298 227 V C -1.055 174.403 176.094 -1.060 0.000 1.031 227 V CA -0.673 61.072 62.300 -0.924 0.000 0.871 227 V CB 1.075 31.939 31.823 -1.600 0.000 0.988 227 V HN 0.632 nan 8.190 nan 0.000 0.432 228 Y N 0.685 120.546 120.300 -0.732 0.000 2.485 228 Y HA 0.500 5.053 4.550 0.005 0.000 0.345 228 Y C 0.807 176.369 175.900 -0.564 0.000 0.998 228 Y CA -0.930 56.744 58.100 -0.710 0.000 1.059 228 Y CB 1.779 39.549 38.460 -1.150 0.000 1.234 228 Y HN 0.543 nan 8.280 nan 0.000 0.461 229 T N 2.881 117.382 114.554 -0.089 0.000 2.888 229 T HA 0.100 4.454 4.350 0.006 0.000 0.301 229 T C 0.326 175.139 174.700 0.189 0.000 1.001 229 T CA -0.399 61.745 62.100 0.074 0.000 1.147 229 T CB 0.060 68.975 68.868 0.080 0.000 0.931 229 T HN 0.417 nan 8.240 nan 0.000 0.541 230 R N 3.788 124.487 120.500 0.331 0.000 2.429 230 R HA 0.182 4.526 4.340 0.006 0.000 0.302 230 R C 1.028 177.577 176.300 0.415 0.000 1.268 230 R CA -0.257 56.111 56.100 0.446 0.000 1.090 230 R CB -0.353 30.149 30.300 0.337 0.000 1.102 230 R HN 0.537 nan 8.270 nan 0.000 0.522 231 V N 2.383 122.529 119.914 0.386 0.000 2.453 231 V HA -0.320 3.804 4.120 0.006 0.000 0.252 231 V C 2.265 178.554 176.094 0.325 0.000 1.068 231 V CA 2.265 64.793 62.300 0.380 0.000 1.070 231 V CB -0.458 31.537 31.823 0.286 0.000 0.664 231 V HN 0.868 nan 8.190 nan 0.000 0.461 232 S N -0.293 115.526 115.700 0.198 0.000 2.400 232 S HA -0.284 4.190 4.470 0.006 0.000 0.232 232 S C 1.790 176.450 174.600 0.100 0.000 1.025 232 S CA 1.279 59.546 58.200 0.111 0.000 0.993 232 S CB -0.434 62.773 63.200 0.013 0.000 0.808 232 S HN 0.649 nan 8.310 nan 0.000 0.478 233 Q N -0.196 119.643 119.800 0.064 0.000 2.436 233 Q HA 0.049 4.393 4.340 0.006 0.000 0.209 233 Q C 0.498 176.419 176.000 -0.131 0.000 0.965 233 Q CA 0.894 56.652 55.803 -0.075 0.000 0.910 233 Q CB -0.209 28.416 28.738 -0.189 0.000 0.980 233 Q HN 0.861 nan 8.270 nan 0.000 0.491 234 Y N -1.126 119.343 120.300 0.282 0.000 2.531 234 Y HA 0.219 4.773 4.550 0.007 0.000 0.249 234 Y C 1.742 177.857 175.900 0.359 0.000 1.168 234 Y CA -0.427 57.879 58.100 0.344 0.000 1.226 234 Y CB 0.144 38.727 38.460 0.206 0.000 1.177 234 Y HN -0.030 nan 8.280 nan 0.000 0.527 235 I N 0.281 121.057 120.570 0.344 0.000 2.118 235 I HA -0.331 3.843 4.170 0.006 0.000 0.241 235 I C 1.917 178.170 176.117 0.226 0.000 1.070 235 I CA 1.817 63.269 61.300 0.253 0.000 1.327 235 I CB -0.175 37.929 38.000 0.173 0.000 1.034 235 I HN 0.319 nan 8.210 nan 0.000 0.405 236 E N -0.124 120.209 120.200 0.221 0.000 2.051 236 E HA -0.286 4.067 4.350 0.006 0.000 0.192 236 E C 1.920 178.651 176.600 0.220 0.000 0.991 236 E CA 1.704 58.207 56.400 0.171 0.000 0.799 236 E CB -0.326 29.458 29.700 0.141 0.000 0.748 236 E HN 0.526 nan 8.360 nan 0.000 0.449 237 W N 1.704 123.101 121.300 0.160 0.000 2.318 237 W HA -0.221 4.442 4.660 0.005 0.000 0.313 237 W C 1.798 178.380 176.519 0.105 0.000 1.221 237 W CA 1.606 59.069 57.345 0.196 0.000 1.266 237 W CB -0.276 29.451 29.460 0.446 0.000 1.150 237 W HN -0.024 nan 8.180 nan 0.000 0.496 238 L N -0.082 121.308 121.223 0.278 0.000 2.027 238 L HA -0.249 4.095 4.340 0.006 0.000 0.206 238 L C 2.710 179.456 176.870 -0.206 0.000 1.074 238 L CA 1.627 56.455 54.840 -0.020 0.000 0.745 238 L CB -1.158 40.992 42.059 0.152 0.000 0.898 238 L HN 0.061 nan 8.230 nan 0.000 0.433 239 Q N -0.026 119.722 119.800 -0.086 0.000 2.096 239 Q HA -0.269 4.075 4.340 0.006 0.000 0.204 239 Q C 2.234 178.123 176.000 -0.184 0.000 0.982 239 Q CA 1.620 57.346 55.803 -0.129 0.000 0.850 239 Q CB -0.153 28.563 28.738 -0.037 0.000 0.901 239 Q HN 0.378 nan 8.270 nan 0.000 0.422 240 K N 1.120 121.425 120.400 -0.159 0.000 2.002 240 K HA -0.161 4.163 4.320 0.006 0.000 0.209 240 K C 2.058 178.503 176.600 -0.258 0.000 1.048 240 K CA 1.077 57.264 56.287 -0.167 0.000 0.930 240 K CB -0.151 32.270 32.500 -0.132 0.000 0.714 240 K HN 0.160 nan 8.250 nan 0.000 0.438 241 L N 0.663 121.645 121.223 -0.401 0.000 2.079 241 L HA -0.177 4.167 4.340 0.006 0.000 0.210 241 L C 2.571 179.124 176.870 -0.528 0.000 1.081 241 L CA 1.161 55.718 54.840 -0.471 0.000 0.752 241 L CB -0.257 41.386 42.059 -0.693 0.000 0.896 241 L HN 0.333 nan 8.230 nan 0.000 0.433 242 M N -0.981 118.180 119.600 -0.731 0.000 2.549 242 M HA -0.134 4.349 4.480 0.006 0.000 0.260 242 M C 1.604 177.717 176.300 -0.311 0.000 1.076 242 M CA 1.322 55.992 55.300 -1.050 0.000 1.090 242 M CB -0.141 31.762 32.600 -1.162 0.000 1.418 242 M HN 0.169 nan 8.290 nan 0.000 0.486 243 R N -1.009 119.371 120.500 -0.200 0.000 2.397 243 R HA 0.209 4.552 4.340 0.006 0.000 0.241 243 R C 0.405 176.688 176.300 -0.027 0.000 0.914 243 R CA -0.221 55.842 56.100 -0.062 0.000 1.071 243 R CB 0.451 30.709 30.300 -0.070 0.000 1.116 243 R HN 0.104 nan 8.270 nan 0.000 0.524 244 S N 0.846 116.519 115.700 -0.045 0.000 2.608 244 S HA 0.079 4.552 4.470 0.006 0.000 0.261 244 S C 0.101 174.729 174.600 0.046 0.000 1.314 244 S CA -0.344 57.847 58.200 -0.016 0.000 0.992 244 S CB 1.023 64.194 63.200 -0.049 0.000 0.935 244 S HN 0.045 nan 8.310 nan 0.000 0.564 245 E N 1.201 121.417 120.200 0.026 0.000 2.231 245 E HA 0.409 4.763 4.350 0.006 0.000 0.277 245 E C -2.644 173.974 176.600 0.029 0.000 0.999 245 E CA -2.274 54.143 56.400 0.029 0.000 0.827 245 E CB 0.537 30.243 29.700 0.010 0.000 1.101 245 E HN 0.147 nan 8.360 nan 0.000 0.393 246 P HA 0.087 nan 4.420 nan 0.000 0.264 246 P C -0.876 176.421 177.300 -0.006 0.000 1.193 246 P CA 0.021 63.123 63.100 0.004 0.000 0.763 246 P CB 0.597 32.283 31.700 -0.023 0.000 0.810 247 R N 4.740 125.234 120.500 -0.011 0.000 2.549 247 R HA 0.354 4.698 4.340 0.006 0.000 0.259 247 R C -0.763 175.522 176.300 -0.025 0.000 1.095 247 R CA -1.689 54.399 56.100 -0.021 0.000 1.148 247 R CB -0.911 29.370 30.300 -0.031 0.000 1.181 247 R HN 0.365 nan 8.270 nan 0.000 0.571 248 P HA 0.028 nan 4.420 nan 0.000 0.214 248 P C 0.337 177.617 177.300 -0.033 0.000 1.162 248 P CA 0.688 63.774 63.100 -0.023 0.000 0.871 248 P CB -0.048 31.640 31.700 -0.021 0.000 0.783 249 G N -0.105 108.659 108.800 -0.059 0.000 2.634 249 G HA2 0.281 4.245 3.960 0.006 0.000 0.255 249 G HA3 0.281 4.245 3.960 0.006 0.000 0.255 249 G C 1.126 175.958 174.900 -0.114 0.000 1.205 249 G CA -0.429 44.614 45.100 -0.095 0.000 0.884 249 G HN -0.029 nan 8.290 nan 0.000 0.549 250 V N 0.688 120.509 119.914 -0.155 0.000 2.273 250 V HA 0.008 4.131 4.120 0.006 0.000 0.242 250 V C 1.386 177.323 176.094 -0.263 0.000 1.035 250 V CA 0.663 62.886 62.300 -0.129 0.000 1.013 250 V CB -0.808 31.029 31.823 0.023 0.000 0.652 250 V HN 0.501 nan 8.190 nan 0.000 0.452 251 L N 1.444 122.308 121.223 -0.599 0.000 2.416 251 L HA 0.421 4.764 4.340 0.006 0.000 0.272 251 L C -0.655 176.010 176.870 -0.342 0.000 1.161 251 L CA 0.275 54.716 54.840 -0.665 0.000 0.845 251 L CB 0.841 42.150 42.059 -1.251 0.000 1.119 251 L HN 0.244 nan 8.230 nan 0.000 0.464 252 L N 5.471 126.573 121.223 -0.202 0.000 2.482 252 L HA 0.504 4.848 4.340 0.006 0.000 0.269 252 L C -0.933 175.927 176.870 -0.018 0.000 0.967 252 L CA -0.327 54.455 54.840 -0.096 0.000 0.851 252 L CB 1.461 43.483 42.059 -0.061 0.000 1.242 252 L HN 0.634 nan 8.230 nan 0.000 0.404 253 R N 4.353 124.859 120.500 0.009 0.000 2.235 253 R HA 0.727 5.071 4.340 0.006 0.000 0.338 253 R C -0.295 176.076 176.300 0.117 0.000 1.087 253 R CA -0.246 55.904 56.100 0.083 0.000 0.948 253 R CB 1.013 31.355 30.300 0.070 0.000 1.099 253 R HN 0.765 nan 8.270 nan 0.000 0.483 254 A N 5.154 128.098 122.820 0.207 0.000 2.310 254 A HA 0.496 4.820 4.320 0.006 0.000 0.299 254 A C -2.234 175.569 177.584 0.364 0.000 1.147 254 A CA -1.905 50.271 52.037 0.233 0.000 0.818 254 A CB 0.477 19.573 19.000 0.160 0.000 1.096 254 A HN 0.372 nan 8.150 nan 0.000 0.495 255 P HA 0.266 nan 4.420 nan 0.000 0.267 255 P C -0.980 176.585 177.300 0.443 0.000 1.200 255 P CA 0.496 63.749 63.100 0.255 0.000 0.772 255 P CB 0.185 31.970 31.700 0.142 0.000 0.855 256 F N 3.157 123.175 119.950 0.113 0.000 2.574 256 F HA 0.521 5.052 4.527 0.007 0.000 0.313 256 F C -2.384 173.390 175.800 -0.043 0.000 1.130 256 F CA -2.457 55.548 58.000 0.009 0.000 0.936 256 F CB 0.673 39.463 39.000 -0.351 0.000 1.219 256 F HN 0.278 nan 8.300 nan 0.000 0.445 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.473 63.100 -1.045 0.000 0.800 257 P CB 0.000 31.303 31.700 -0.661 0.000 0.726