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 2wfm_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQKHFVLVHG GCLGAWIWYK LKPLLESAGH KVTAVDLSAA GINPRRLDEI DATA SEQUENCE HTFRDYSEPL MEVMASIPPD EKVVLLGHSF GGMSLGLAME TYPEKISVAV DATA SEQUENCE FMSAMMPDPN HSLTYPFEKY NEKCPADMML DSQFSTYGNP ENPGMSMILG DATA SEQUENCE PQFMALKMFQ NCSVEDLELA KMLTRPGSLF FQDLAKAKKF STERYGSVKR DATA SEQUENCE AYIFCNEDKS FPVEFQKWFV ESVGADKVKE IKEADAMGML SQPREVCKCL DATA SEQUENCE LDISD 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.047 176.000 0.079 0.000 1.003 9 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 9 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 10 Q N 2.746 122.577 119.800 0.051 0.000 2.311 10 Q HA 0.127 4.466 4.340 -0.001 0.000 0.272 10 Q C -0.565 175.519 176.000 0.141 0.000 1.012 10 Q CA 0.310 56.181 55.803 0.114 0.000 0.891 10 Q CB 0.676 29.421 28.738 0.012 0.000 1.201 10 Q HN 0.214 nan 8.270 nan 0.000 0.391 11 K N 2.770 123.352 120.400 0.303 0.000 2.123 11 K HA 0.239 4.559 4.320 -0.001 0.000 0.248 11 K C -0.791 175.712 176.600 -0.161 0.000 0.969 11 K CA -0.608 55.572 56.287 -0.179 0.000 0.882 11 K CB 1.389 33.452 32.500 -0.728 0.000 1.080 11 K HN 0.703 nan 8.250 nan 0.000 0.441 12 H N 1.554 120.371 119.070 -0.423 0.000 2.685 12 H HA 0.300 4.856 4.556 -0.000 0.000 0.307 12 H C -1.126 173.936 175.328 -0.444 0.000 1.017 12 H CA -0.657 55.210 56.048 -0.301 0.000 1.237 12 H CB 0.235 29.884 29.762 -0.187 0.000 1.409 12 H HN 0.265 nan 8.280 nan 0.000 0.488 13 F N 4.543 124.499 119.950 0.012 0.000 2.411 13 F HA 0.225 4.752 4.527 -0.001 0.000 0.350 13 F C -0.082 175.565 175.800 -0.255 0.000 1.114 13 F CA -0.623 57.267 58.000 -0.183 0.000 1.135 13 F CB 1.339 40.225 39.000 -0.190 0.000 1.120 13 F HN 0.212 nan 8.300 nan 0.000 0.495 14 V N 5.738 125.527 119.914 -0.209 0.000 2.334 14 V HA 0.349 4.469 4.120 -0.001 0.000 0.281 14 V C -0.153 175.746 176.094 -0.326 0.000 1.016 14 V CA -0.740 61.396 62.300 -0.274 0.000 0.832 14 V CB 1.278 32.900 31.823 -0.335 0.000 0.999 14 V HN 0.523 nan 8.190 nan 0.000 0.439 15 L N 5.755 126.713 121.223 -0.442 0.000 2.282 15 L HA 0.655 4.995 4.340 -0.001 0.000 0.288 15 L C -0.618 175.982 176.870 -0.451 0.000 1.033 15 L CA -0.697 53.648 54.840 -0.825 0.000 0.807 15 L CB 1.757 42.802 42.059 -1.690 0.000 1.209 15 L HN 0.340 nan 8.230 nan 0.000 0.423 16 V N 2.636 122.442 119.914 -0.180 0.000 2.407 16 V HA 0.274 4.394 4.120 -0.001 0.000 0.291 16 V C 0.093 176.408 176.094 0.368 0.000 1.018 16 V CA -0.807 61.519 62.300 0.044 0.000 0.842 16 V CB 1.160 32.907 31.823 -0.126 0.000 0.996 16 V HN 0.734 nan 8.190 nan 0.000 0.426 17 H N 2.794 122.138 119.070 0.456 0.000 2.607 17 H HA 0.578 5.134 4.556 -0.001 0.000 0.367 17 H C 0.510 175.995 175.328 0.261 0.000 1.181 17 H CA -0.021 56.241 56.048 0.356 0.000 1.402 17 H CB 1.468 31.283 29.762 0.088 0.000 1.474 17 H HN 0.653 nan 8.280 nan 0.000 0.596 18 G N -0.122 108.864 108.800 0.309 0.000 2.494 18 G HA2 0.369 4.328 3.960 -0.001 0.000 0.270 18 G HA3 0.369 4.328 3.960 -0.001 0.000 0.270 18 G C 0.112 175.270 174.900 0.430 0.000 1.423 18 G CA -0.366 44.798 45.100 0.106 0.000 1.055 18 G HN 0.814 nan 8.290 nan 0.000 0.536 19 G N -2.925 106.075 108.800 0.333 0.000 2.432 19 G HA2 0.393 4.353 3.960 -0.001 0.000 0.257 19 G HA3 0.393 4.353 3.960 -0.001 0.000 0.257 19 G C 0.712 175.758 174.900 0.243 0.000 1.238 19 G CA 0.579 45.875 45.100 0.326 0.000 0.838 19 G HN 1.386 nan 8.290 nan 0.000 0.547 20 C N 0.237 119.682 119.300 0.242 0.000 4.784 20 C HA -0.164 4.296 4.460 -0.001 0.000 0.261 20 C C 1.202 176.327 174.990 0.226 0.000 1.492 20 C CA 0.593 59.728 59.018 0.195 0.000 1.622 20 C CB -2.859 24.971 27.740 0.149 0.000 1.855 20 C HN 0.665 nan 8.230 nan 0.000 0.662 21 L N -0.403 120.921 121.223 0.169 0.000 2.558 21 L HA 0.926 5.266 4.340 -0.001 0.000 0.260 21 L C 0.905 177.525 176.870 -0.416 0.000 1.130 21 L CA 0.145 54.971 54.840 -0.022 0.000 1.049 21 L CB 0.665 42.633 42.059 -0.152 0.000 1.758 21 L HN 0.398 nan 8.230 nan 0.000 0.555 22 G N -1.942 106.324 108.800 -0.890 0.000 2.548 22 G HA2 0.444 4.404 3.960 -0.001 0.000 0.301 22 G HA3 0.444 4.404 3.960 -0.001 0.000 0.301 22 G C -0.091 174.442 174.900 -0.611 0.000 1.349 22 G CA -0.004 44.596 45.100 -0.834 0.000 0.792 22 G HN 0.622 nan 8.290 nan 0.000 0.481 23 A N -0.167 122.628 122.820 -0.042 0.000 2.032 23 A HA -0.030 4.290 4.320 -0.001 0.000 0.221 23 A C 1.964 179.620 177.584 0.120 0.000 1.165 23 A CA 2.268 54.435 52.037 0.217 0.000 0.645 23 A CB -1.021 18.142 19.000 0.271 0.000 0.807 23 A HN 1.163 nan 8.150 nan 0.000 0.453 24 W N 0.949 122.315 121.300 0.110 0.000 2.468 24 W HA -0.140 4.519 4.660 -0.001 0.000 0.262 24 W C 1.503 178.114 176.519 0.154 0.000 1.241 24 W CA 0.955 58.367 57.345 0.112 0.000 1.232 24 W CB -1.162 28.309 29.460 0.018 0.000 1.124 24 W HN 0.555 nan 8.180 nan 0.000 0.597 25 I N -2.023 118.167 120.570 -0.633 0.000 2.614 25 I HA -0.074 4.096 4.170 -0.001 0.000 0.258 25 I C 1.324 177.190 176.117 -0.418 0.000 1.189 25 I CA 1.267 62.162 61.300 -0.676 0.000 1.462 25 I CB -0.923 36.354 38.000 -1.204 0.000 1.092 25 I HN -0.152 nan 8.210 nan 0.000 0.442 26 W N 0.962 122.242 121.300 -0.034 0.000 3.400 26 W HA 0.168 4.828 4.660 -0.001 0.000 0.347 26 W C 1.779 178.310 176.519 0.021 0.000 1.218 26 W CA -0.743 56.574 57.345 -0.047 0.000 1.837 26 W CB -0.538 28.893 29.460 -0.048 0.000 1.067 26 W HN 0.313 nan 8.180 nan 0.000 0.701 27 Y N -0.374 120.034 120.300 0.180 0.000 2.571 27 Y HA 0.130 4.679 4.550 -0.001 0.000 0.294 27 Y C 1.661 177.632 175.900 0.119 0.000 1.141 27 Y CA 0.822 59.019 58.100 0.160 0.000 1.308 27 Y CB -0.467 38.092 38.460 0.166 0.000 1.002 27 Y HN -0.100 nan 8.280 nan 0.000 0.551 28 K N -0.274 119.891 120.400 -0.391 0.000 2.244 28 K HA 0.088 4.408 4.320 -0.001 0.000 0.200 28 K C 1.692 178.228 176.600 -0.106 0.000 1.052 28 K CA 0.693 56.783 56.287 -0.330 0.000 0.980 28 K CB -0.070 32.163 32.500 -0.445 0.000 0.838 28 K HN 0.250 nan 8.250 nan 0.000 0.481 29 L N 2.406 123.611 121.223 -0.031 0.000 2.072 29 L HA -0.080 4.260 4.340 -0.001 0.000 0.205 29 L C 2.252 179.115 176.870 -0.012 0.000 1.079 29 L CA 1.801 56.640 54.840 -0.001 0.000 0.752 29 L CB -0.311 41.800 42.059 0.087 0.000 0.906 29 L HN -0.021 nan 8.230 nan 0.000 0.436 30 K N -0.083 120.343 120.400 0.043 0.000 2.020 30 K HA -0.140 4.180 4.320 -0.001 0.000 0.212 30 K C -0.711 175.907 176.600 0.031 0.000 1.050 30 K CA 2.069 58.377 56.287 0.035 0.000 0.929 30 K CB -1.080 31.478 32.500 0.095 0.000 0.714 30 K HN 0.308 nan 8.250 nan 0.000 0.443 31 P HA -0.117 nan 4.420 nan 0.000 0.221 31 P C 1.247 178.556 177.300 0.015 0.000 1.150 31 P CA 1.092 64.213 63.100 0.035 0.000 0.800 31 P CB 0.003 31.730 31.700 0.046 0.000 0.787 32 L N -1.062 120.159 121.223 -0.004 0.000 2.046 32 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 32 L C 2.633 179.498 176.870 -0.009 0.000 1.077 32 L CA 1.293 56.124 54.840 -0.016 0.000 0.747 32 L CB -0.832 41.203 42.059 -0.038 0.000 0.896 32 L HN -0.078 nan 8.230 nan 0.000 0.432 33 L N -0.853 120.355 121.223 -0.025 0.000 2.179 33 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 33 L C 2.418 179.357 176.870 0.115 0.000 1.096 33 L CA 0.941 55.785 54.840 0.006 0.000 0.779 33 L CB -0.307 41.675 42.059 -0.128 0.000 0.922 33 L HN 0.267 nan 8.230 nan 0.000 0.443 34 E N -0.456 119.784 120.200 0.066 0.000 2.072 34 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 34 E C 2.303 178.914 176.600 0.018 0.000 0.982 34 E CA 1.114 57.547 56.400 0.053 0.000 0.803 34 E CB -0.039 29.686 29.700 0.041 0.000 0.755 34 E HN 0.255 nan 8.360 nan 0.000 0.453 35 S N 0.900 116.609 115.700 0.015 0.000 2.380 35 S HA -0.242 4.227 4.470 -0.001 0.000 0.229 35 S C 2.014 176.608 174.600 -0.010 0.000 1.043 35 S CA 1.272 59.473 58.200 0.002 0.000 1.038 35 S CB -0.221 62.982 63.200 0.006 0.000 0.872 35 S HN 0.405 nan 8.310 nan 0.000 0.456 36 A N -0.241 122.586 122.820 0.012 0.000 2.235 36 A HA 0.452 4.771 4.320 -0.001 0.000 0.208 36 A C 1.608 179.087 177.584 -0.175 0.000 1.172 36 A CA 1.057 53.096 52.037 0.004 0.000 0.786 36 A CB -0.573 18.509 19.000 0.137 0.000 0.804 36 A HN 0.963 nan 8.150 nan 0.000 0.479 37 G N -1.895 106.787 108.800 -0.196 0.000 2.168 37 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.197 37 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.197 37 G C -0.076 174.595 174.900 -0.381 0.000 0.997 37 G CA 0.168 45.084 45.100 -0.307 0.000 0.658 37 G HN 0.735 nan 8.290 nan 0.000 0.513 38 H N -0.185 118.932 119.070 0.078 0.000 2.595 38 H HA 0.690 5.246 4.556 -0.000 0.000 0.346 38 H C 0.243 175.625 175.328 0.089 0.000 1.181 38 H CA -0.461 55.657 56.048 0.117 0.000 1.242 38 H CB 1.405 31.353 29.762 0.309 0.000 1.652 38 H HN 0.179 nan 8.280 nan 0.000 0.548 39 K N 1.353 121.874 120.400 0.200 0.000 2.172 39 K HA 0.485 4.805 4.320 -0.001 0.000 0.276 39 K C -1.418 175.309 176.600 0.211 0.000 1.013 39 K CA -0.501 55.823 56.287 0.062 0.000 0.913 39 K CB 0.723 33.113 32.500 -0.184 0.000 1.055 39 K HN 0.332 nan 8.250 nan 0.000 0.461 40 V N 3.005 123.011 119.914 0.155 0.000 2.577 40 V HA 0.290 4.410 4.120 -0.001 0.000 0.303 40 V C -0.800 175.373 176.094 0.132 0.000 1.042 40 V CA -0.862 61.548 62.300 0.183 0.000 0.872 40 V CB 2.012 33.893 31.823 0.096 0.000 0.998 40 V HN 0.852 nan 8.190 nan 0.000 0.423 41 T N 4.163 118.806 114.554 0.148 0.000 2.791 41 T HA 0.644 4.993 4.350 -0.001 0.000 0.288 41 T C 0.048 174.731 174.700 -0.028 0.000 0.999 41 T CA -0.227 61.926 62.100 0.087 0.000 0.952 41 T CB 1.365 70.317 68.868 0.139 0.000 0.938 41 T HN 0.909 nan 8.240 nan 0.000 0.444 42 A N 3.534 126.353 122.820 -0.003 0.000 2.252 42 A HA 0.683 5.003 4.320 -0.001 0.000 0.309 42 A C 0.116 177.753 177.584 0.088 0.000 1.285 42 A CA -0.607 51.431 52.037 0.001 0.000 0.900 42 A CB 0.500 19.573 19.000 0.121 0.000 1.157 42 A HN 0.690 nan 8.150 nan 0.000 0.536 43 V N 2.988 122.947 119.914 0.076 0.000 2.617 43 V HA 0.349 4.469 4.120 -0.001 0.000 0.298 43 V C -0.745 175.471 176.094 0.202 0.000 1.048 43 V CA -0.692 61.658 62.300 0.084 0.000 0.964 43 V CB 1.590 33.407 31.823 -0.010 0.000 1.004 43 V HN 0.859 nan 8.190 nan 0.000 0.466 44 D N 5.623 126.130 120.400 0.178 0.000 2.274 44 D HA 0.376 5.016 4.640 -0.001 0.000 0.239 44 D C 0.086 176.494 176.300 0.180 0.000 1.104 44 D CA 0.103 54.253 54.000 0.250 0.000 0.840 44 D CB 1.559 42.456 40.800 0.162 0.000 1.100 44 D HN 0.414 nan 8.370 nan 0.000 0.477 45 L N 0.854 122.230 121.223 0.255 0.000 2.479 45 L HA 0.176 4.516 4.340 -0.001 0.000 0.248 45 L C 0.999 177.862 176.870 -0.012 0.000 1.205 45 L CA -0.542 54.218 54.840 -0.133 0.000 0.817 45 L CB 0.349 41.998 42.059 -0.683 0.000 1.162 45 L HN 0.208 nan 8.230 nan 0.000 0.486 46 S N 0.776 116.429 115.700 -0.078 0.000 2.549 46 S HA 0.202 4.672 4.470 -0.001 0.000 0.286 46 S C 0.822 175.587 174.600 0.275 0.000 1.314 46 S CA 0.213 58.482 58.200 0.116 0.000 1.062 46 S CB 0.834 64.114 63.200 0.134 0.000 0.865 46 S HN 0.864 nan 8.310 nan 0.000 0.498 47 A N 0.463 123.401 122.820 0.197 0.000 2.847 47 A HA -0.012 4.308 4.320 -0.001 0.000 0.263 47 A C 0.467 178.182 177.584 0.220 0.000 1.391 47 A CA 0.786 52.935 52.037 0.186 0.000 0.866 47 A CB -2.025 17.083 19.000 0.181 0.000 1.057 47 A HN 1.575 nan 8.150 nan 0.000 0.673 48 A N -1.706 121.252 122.820 0.229 0.000 2.384 48 A HA 0.966 5.286 4.320 -0.001 0.000 0.312 48 A C 1.630 179.298 177.584 0.140 0.000 1.113 48 A CA 0.934 53.088 52.037 0.195 0.000 0.779 48 A CB 0.557 19.703 19.000 0.242 0.000 1.307 48 A HN 2.520 nan 8.150 nan 0.000 0.436 49 G N 0.162 109.062 108.800 0.167 0.000 2.611 49 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.301 49 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.301 49 G C 0.721 175.707 174.900 0.144 0.000 1.233 49 G CA 1.301 46.547 45.100 0.244 0.000 0.993 49 G HN 2.122 nan 8.290 nan 0.000 0.553 50 I N -0.228 120.418 120.570 0.126 0.000 3.891 50 I HA 0.366 4.535 4.170 -0.001 0.000 0.331 50 I C 0.662 176.822 176.117 0.072 0.000 1.406 50 I CA -0.082 61.263 61.300 0.076 0.000 1.139 50 I CB -0.021 38.013 38.000 0.056 0.000 1.056 50 I HN 0.419 nan 8.210 nan 0.000 0.399 51 N N 3.906 122.659 118.700 0.090 0.000 2.454 51 N HA 0.074 4.814 4.740 -0.001 0.000 0.260 51 N C -1.394 174.155 175.510 0.066 0.000 1.218 51 N CA -0.893 52.204 53.050 0.079 0.000 0.904 51 N CB 1.170 39.713 38.487 0.094 0.000 1.065 51 N HN 0.111 nan 8.380 nan 0.000 0.462 52 P HA 0.026 nan 4.420 nan 0.000 0.236 52 P C 0.108 177.434 177.300 0.044 0.000 1.177 52 P CA 0.511 63.636 63.100 0.041 0.000 0.773 52 P CB 0.329 32.049 31.700 0.034 0.000 0.878 53 R N 1.065 121.598 120.500 0.055 0.000 2.679 53 R HA 0.269 4.608 4.340 -0.001 0.000 0.269 53 R C 0.731 177.062 176.300 0.052 0.000 1.076 53 R CA -0.133 56.001 56.100 0.057 0.000 1.160 53 R CB 0.536 30.880 30.300 0.073 0.000 1.054 53 R HN 0.171 nan 8.270 nan 0.000 0.507 54 R N 1.042 121.563 120.500 0.035 0.000 2.474 54 R HA 0.139 4.478 4.340 -0.001 0.000 0.295 54 R C 1.358 177.649 176.300 -0.015 0.000 0.980 54 R CA -0.681 55.423 56.100 0.007 0.000 0.934 54 R CB 0.955 31.250 30.300 -0.008 0.000 1.101 54 R HN 0.333 nan 8.270 nan 0.000 0.469 55 L N 2.517 123.705 121.223 -0.059 0.000 2.079 55 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 55 L C 1.366 178.077 176.870 -0.264 0.000 1.081 55 L CA 2.117 56.885 54.840 -0.120 0.000 0.752 55 L CB -0.352 41.578 42.059 -0.214 0.000 0.896 55 L HN 0.755 nan 8.230 nan 0.000 0.433 56 D N -0.756 119.474 120.400 -0.284 0.000 2.363 56 D HA -0.196 4.443 4.640 -0.001 0.000 0.220 56 D C 1.339 177.587 176.300 -0.087 0.000 0.994 56 D CA 0.994 54.850 54.000 -0.240 0.000 0.890 56 D CB -0.557 40.171 40.800 -0.120 0.000 0.906 56 D HN 0.752 nan 8.370 nan 0.000 0.530 57 E N 0.475 120.632 120.200 -0.073 0.000 2.451 57 E HA 0.092 4.442 4.350 -0.001 0.000 0.194 57 E C -0.087 176.477 176.600 -0.060 0.000 1.027 57 E CA -0.361 56.038 56.400 -0.002 0.000 0.914 57 E CB 0.184 29.925 29.700 0.068 0.000 1.054 57 E HN 0.168 nan 8.360 nan 0.000 0.461 58 I N 2.344 122.803 120.570 -0.185 0.000 2.448 58 I HA 0.209 4.379 4.170 -0.001 0.000 0.281 58 I C 0.129 176.273 176.117 0.046 0.000 1.027 58 I CA -0.682 60.635 61.300 0.029 0.000 1.111 58 I CB 0.959 39.095 38.000 0.228 0.000 1.236 58 I HN 0.198 nan 8.210 nan 0.000 0.452 59 H N 2.818 122.112 119.070 0.373 0.000 2.874 59 H HA 0.143 4.698 4.556 -0.001 0.000 0.264 59 H C 0.716 176.261 175.328 0.362 0.000 1.007 59 H CA 0.278 56.576 56.048 0.417 0.000 1.207 59 H CB 1.486 31.402 29.762 0.257 0.000 1.487 59 H HN 0.544 nan 8.280 nan 0.000 0.505 60 T N -2.877 111.802 114.554 0.209 0.000 2.912 60 T HA 0.181 4.531 4.350 -0.001 0.000 0.288 60 T C 0.738 175.192 174.700 -0.410 0.000 1.030 60 T CA -0.827 61.290 62.100 0.027 0.000 1.020 60 T CB 1.757 70.676 68.868 0.085 0.000 1.056 60 T HN -0.046 nan 8.240 nan 0.000 0.480 61 F N 1.449 121.133 119.950 -0.443 0.000 2.216 61 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 61 F C 2.502 178.217 175.800 -0.142 0.000 1.085 61 F CA 0.985 58.726 58.000 -0.431 0.000 1.326 61 F CB -0.184 38.793 39.000 -0.038 0.000 1.027 61 F HN 0.654 nan 8.300 nan 0.000 0.497 62 R N 0.207 120.637 120.500 -0.116 0.000 2.081 62 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 62 R C 1.910 178.115 176.300 -0.159 0.000 1.131 62 R CA 1.905 57.930 56.100 -0.125 0.000 0.960 62 R CB -0.436 29.873 30.300 0.014 0.000 0.856 62 R HN 0.202 nan 8.270 nan 0.000 0.436 63 D N -0.599 119.736 120.400 -0.107 0.000 2.117 63 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 63 D C 1.538 177.792 176.300 -0.076 0.000 0.987 63 D CA 1.102 55.068 54.000 -0.056 0.000 0.829 63 D CB -0.411 40.397 40.800 0.015 0.000 0.961 63 D HN 0.236 nan 8.370 nan 0.000 0.460 64 Y N 1.610 121.718 120.300 -0.321 0.000 2.128 64 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 64 Y C 2.150 177.895 175.900 -0.259 0.000 1.154 64 Y CA 1.573 59.521 58.100 -0.252 0.000 1.149 64 Y CB -0.317 37.913 38.460 -0.383 0.000 0.976 64 Y HN -0.147 nan 8.280 nan 0.000 0.505 65 S N -0.169 115.212 115.700 -0.531 0.000 2.603 65 S HA -0.053 4.417 4.470 -0.001 0.000 0.220 65 S C 1.596 176.009 174.600 -0.312 0.000 0.967 65 S CA 0.633 58.502 58.200 -0.552 0.000 0.920 65 S CB -0.196 62.626 63.200 -0.630 0.000 0.773 65 S HN 0.463 nan 8.310 nan 0.000 0.529 66 E N 2.574 122.643 120.200 -0.218 0.000 2.097 66 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 66 E C -1.073 175.465 176.600 -0.103 0.000 1.000 66 E CA 1.733 58.062 56.400 -0.119 0.000 0.804 66 E CB -0.986 28.674 29.700 -0.067 0.000 0.740 66 E HN 0.338 nan 8.360 nan 0.000 0.454 67 P HA -0.107 nan 4.420 nan 0.000 0.220 67 P C 1.264 178.500 177.300 -0.106 0.000 1.148 67 P CA 0.812 63.859 63.100 -0.089 0.000 0.803 67 P CB -0.006 31.651 31.700 -0.071 0.000 0.782 68 L N -1.837 119.298 121.223 -0.147 0.000 2.131 68 L HA -0.015 4.325 4.340 -0.001 0.000 0.206 68 L C 1.992 178.787 176.870 -0.126 0.000 1.087 68 L CA 1.838 56.589 54.840 -0.148 0.000 0.767 68 L CB -1.065 40.885 42.059 -0.182 0.000 0.917 68 L HN -0.161 nan 8.230 nan 0.000 0.441 69 M N -0.495 119.055 119.600 -0.084 0.000 2.149 69 M HA -0.197 4.282 4.480 -0.001 0.000 0.261 69 M C 2.097 178.348 176.300 -0.081 0.000 1.064 69 M CA 1.574 56.867 55.300 -0.010 0.000 1.102 69 M CB -1.303 31.334 32.600 0.062 0.000 1.369 69 M HN 0.376 nan 8.290 nan 0.000 0.408 70 E N 0.020 120.175 120.200 -0.075 0.000 2.110 70 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 70 E C 2.203 178.732 176.600 -0.118 0.000 0.988 70 E CA 1.143 57.495 56.400 -0.079 0.000 0.804 70 E CB -0.155 29.516 29.700 -0.049 0.000 0.745 70 E HN 0.268 nan 8.360 nan 0.000 0.458 71 V N 1.321 121.159 119.914 -0.126 0.000 2.295 71 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 71 V C 2.308 178.266 176.094 -0.226 0.000 1.049 71 V CA 1.479 63.696 62.300 -0.139 0.000 1.024 71 V CB -0.377 31.369 31.823 -0.130 0.000 0.648 71 V HN 0.328 nan 8.190 nan 0.000 0.447 72 M N 0.113 119.514 119.600 -0.332 0.000 2.108 72 M HA -0.129 4.351 4.480 -0.001 0.000 0.261 72 M C 2.339 178.205 176.300 -0.723 0.000 1.066 72 M CA 2.242 57.199 55.300 -0.572 0.000 1.107 72 M CB -1.635 30.507 32.600 -0.763 0.000 1.356 72 M HN 0.408 nan 8.290 nan 0.000 0.406 73 A N -0.181 122.269 122.820 -0.616 0.000 2.121 73 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 73 A C 2.201 179.663 177.584 -0.202 0.000 1.154 73 A CA 1.758 53.562 52.037 -0.388 0.000 0.679 73 A CB -0.676 18.236 19.000 -0.146 0.000 0.795 73 A HN 0.604 nan 8.150 nan 0.000 0.458 74 S N -0.869 114.725 115.700 -0.177 0.000 2.557 74 S HA 0.330 4.799 4.470 -0.001 0.000 0.223 74 S C 0.339 174.888 174.600 -0.085 0.000 0.969 74 S CA -0.504 57.636 58.200 -0.100 0.000 0.927 74 S CB -0.554 62.604 63.200 -0.070 0.000 0.806 74 S HN 0.348 nan 8.310 nan 0.000 0.489 75 I N 3.352 123.848 120.570 -0.123 0.000 2.598 75 I HA 0.229 4.398 4.170 -0.001 0.000 0.284 75 I C -2.228 173.851 176.117 -0.063 0.000 1.140 75 I CA -2.032 59.218 61.300 -0.083 0.000 1.420 75 I CB 0.323 38.248 38.000 -0.126 0.000 1.387 75 I HN 0.093 nan 8.210 nan 0.000 0.553 76 P HA 0.131 nan 4.420 nan 0.000 0.272 76 P C -2.044 175.238 177.300 -0.031 0.000 1.223 76 P CA -1.160 61.921 63.100 -0.032 0.000 0.784 76 P CB 0.018 31.701 31.700 -0.028 0.000 0.923 77 P HA -0.210 nan 4.420 nan 0.000 0.218 77 P C 0.332 177.620 177.300 -0.021 0.000 1.152 77 P CA 1.719 64.808 63.100 -0.018 0.000 0.857 77 P CB 0.009 31.701 31.700 -0.014 0.000 0.787 78 D N -0.767 119.619 120.400 -0.023 0.000 2.643 78 D HA 0.149 4.789 4.640 -0.001 0.000 0.244 78 D C 0.237 176.519 176.300 -0.030 0.000 1.257 78 D CA 0.200 54.185 54.000 -0.024 0.000 0.831 78 D CB 0.274 41.061 40.800 -0.021 0.000 1.043 78 D HN 0.303 nan 8.370 nan 0.000 0.488 79 E N 0.139 120.319 120.200 -0.034 0.000 2.392 79 E HA 0.504 4.854 4.350 -0.001 0.000 0.269 79 E C -0.220 176.347 176.600 -0.055 0.000 0.924 79 E CA -0.728 55.648 56.400 -0.039 0.000 0.784 79 E CB 2.724 32.409 29.700 -0.025 0.000 1.292 79 E HN -0.148 nan 8.360 nan 0.000 0.447 80 K N 0.102 120.457 120.400 -0.074 0.000 2.439 80 K HA 0.648 4.968 4.320 -0.001 0.000 0.260 80 K C -0.942 175.561 176.600 -0.162 0.000 1.032 80 K CA -0.884 55.336 56.287 -0.112 0.000 0.882 80 K CB 2.210 34.644 32.500 -0.110 0.000 1.420 80 K HN 0.349 nan 8.250 nan 0.000 0.455 81 V N -2.320 117.456 119.914 -0.230 0.000 3.040 81 V HA 0.613 4.732 4.120 -0.001 0.000 0.312 81 V C -0.722 175.172 176.094 -0.332 0.000 1.115 81 V CA -0.958 61.133 62.300 -0.347 0.000 0.998 81 V CB 1.847 33.390 31.823 -0.467 0.000 1.042 81 V HN 0.421 nan 8.190 nan 0.000 0.433 82 V N 3.763 123.427 119.914 -0.417 0.000 2.394 82 V HA 0.440 4.560 4.120 -0.001 0.000 0.282 82 V C 0.065 176.024 176.094 -0.225 0.000 1.031 82 V CA -0.395 61.722 62.300 -0.305 0.000 0.881 82 V CB 1.237 32.845 31.823 -0.359 0.000 0.982 82 V HN 0.751 nan 8.190 nan 0.000 0.451 83 L N 5.680 126.772 121.223 -0.219 0.000 2.292 83 L HA 0.544 4.884 4.340 -0.001 0.000 0.284 83 L C -0.557 176.156 176.870 -0.260 0.000 1.065 83 L CA -0.510 54.177 54.840 -0.254 0.000 0.806 83 L CB 1.475 43.360 42.059 -0.290 0.000 1.175 83 L HN 0.471 nan 8.230 nan 0.000 0.431 84 L N 3.003 124.052 121.223 -0.290 0.000 2.376 84 L HA 0.811 5.151 4.340 -0.001 0.000 0.275 84 L C -0.280 176.430 176.870 -0.267 0.000 0.987 84 L CA 0.124 54.783 54.840 -0.302 0.000 0.828 84 L CB 1.705 43.566 42.059 -0.330 0.000 1.249 84 L HN 0.509 nan 8.230 nan 0.000 0.409 85 G N 2.596 111.258 108.800 -0.229 0.000 2.542 85 G HA2 0.554 4.514 3.960 -0.001 0.000 0.311 85 G HA3 0.554 4.514 3.960 -0.001 0.000 0.311 85 G C -1.633 173.312 174.900 0.076 0.000 1.298 85 G CA -0.504 44.565 45.100 -0.052 0.000 0.973 85 G HN 0.978 nan 8.290 nan 0.000 0.487 86 H N 0.300 119.410 119.070 0.067 0.000 2.616 86 H HA 0.785 5.341 4.556 -0.001 0.000 0.353 86 H C 0.901 176.207 175.328 -0.036 0.000 1.170 86 H CA 0.009 56.054 56.048 -0.005 0.000 1.212 86 H CB 1.868 31.628 29.762 -0.003 0.000 1.653 86 H HN 0.845 nan 8.280 nan 0.000 0.537 87 S N 0.814 116.277 115.700 -0.396 0.000 4.059 87 S HA -0.369 4.101 4.470 -0.001 0.000 0.624 87 S C 0.945 175.385 174.600 -0.266 0.000 2.019 87 S CA 1.237 59.138 58.200 -0.499 0.000 4.197 87 S CB -1.550 61.239 63.200 -0.686 0.000 0.215 87 S HN 0.802 nan 8.310 nan 0.000 0.609 88 F N 2.842 122.606 119.950 -0.310 0.000 2.451 88 F HA 0.226 4.752 4.527 -0.001 0.000 0.299 88 F C 2.084 177.906 175.800 0.036 0.000 1.101 88 F CA 1.800 59.731 58.000 -0.116 0.000 1.436 88 F CB -0.970 38.031 39.000 0.001 0.000 1.074 88 F HN 0.469 nan 8.300 nan 0.000 0.553 89 G N -0.164 108.614 108.800 -0.037 0.000 2.470 89 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 89 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 89 G C 1.997 176.849 174.900 -0.079 0.000 1.121 89 G CA 0.618 45.676 45.100 -0.070 0.000 0.766 89 G HN 0.558 nan 8.290 nan 0.000 0.553 90 G N 0.882 109.662 108.800 -0.032 0.000 2.469 90 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 90 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 90 G C 1.792 176.823 174.900 0.218 0.000 1.136 90 G CA 1.178 46.376 45.100 0.163 0.000 0.759 90 G HN 0.326 nan 8.290 nan 0.000 0.562 91 M N 1.042 120.648 119.600 0.010 0.000 2.132 91 M HA 0.017 4.497 4.480 -0.001 0.000 0.263 91 M C 2.764 179.276 176.300 0.352 0.000 1.065 91 M CA 1.019 56.354 55.300 0.059 0.000 1.122 91 M CB -1.261 31.088 32.600 -0.417 0.000 1.365 91 M HN 0.165 nan 8.290 nan 0.000 0.411 92 S N 1.125 116.992 115.700 0.279 0.000 2.368 92 S HA -0.096 4.373 4.470 -0.001 0.000 0.225 92 S C 1.957 176.586 174.600 0.049 0.000 1.030 92 S CA 0.963 59.247 58.200 0.139 0.000 0.999 92 S CB -0.311 62.825 63.200 -0.108 0.000 0.844 92 S HN 0.231 nan 8.310 nan 0.000 0.459 93 L N 1.697 122.915 121.223 -0.008 0.000 2.013 93 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 93 L C 2.610 179.521 176.870 0.068 0.000 1.073 93 L CA 1.998 56.795 54.840 -0.071 0.000 0.753 93 L CB -1.572 40.301 42.059 -0.309 0.000 0.890 93 L HN 0.398 nan 8.230 nan 0.000 0.432 94 G N -1.005 107.961 108.800 0.276 0.000 2.476 94 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 94 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 94 G C 1.647 176.356 174.900 -0.318 0.000 1.164 94 G CA 1.019 46.301 45.100 0.304 0.000 0.768 94 G HN 0.340 nan 8.290 nan 0.000 0.560 95 L N 1.295 122.480 121.223 -0.064 0.000 2.056 95 L HA 0.195 4.534 4.340 -0.001 0.000 0.207 95 L C 3.059 179.865 176.870 -0.107 0.000 1.078 95 L CA 2.057 56.845 54.840 -0.088 0.000 0.749 95 L CB -0.702 41.521 42.059 0.272 0.000 0.901 95 L HN 0.238 nan 8.230 nan 0.000 0.433 96 A N -0.882 121.918 122.820 -0.033 0.000 1.933 96 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 96 A C 2.261 179.840 177.584 -0.008 0.000 1.175 96 A CA 2.085 54.140 52.037 0.031 0.000 0.628 96 A CB -0.534 18.461 19.000 -0.008 0.000 0.814 96 A HN 0.525 nan 8.150 nan 0.000 0.444 97 M N -1.319 118.229 119.600 -0.086 0.000 2.175 97 M HA -0.122 4.358 4.480 -0.001 0.000 0.264 97 M C 2.118 178.341 176.300 -0.127 0.000 1.063 97 M CA 1.831 57.061 55.300 -0.117 0.000 1.119 97 M CB -0.157 32.338 32.600 -0.175 0.000 1.377 97 M HN 0.508 nan 8.290 nan 0.000 0.415 98 E N -0.119 119.952 120.200 -0.215 0.000 2.152 98 E HA -0.104 4.246 4.350 -0.001 0.000 0.192 98 E C 1.579 178.081 176.600 -0.164 0.000 0.983 98 E CA 1.718 58.002 56.400 -0.193 0.000 0.818 98 E CB 0.013 29.464 29.700 -0.415 0.000 0.758 98 E HN 0.372 nan 8.360 nan 0.000 0.467 99 T N -1.173 113.243 114.554 -0.229 0.000 2.939 99 T HA 0.014 4.364 4.350 -0.001 0.000 0.254 99 T C -0.050 174.277 174.700 -0.621 0.000 1.041 99 T CA 0.755 62.593 62.100 -0.437 0.000 1.142 99 T CB -0.121 68.398 68.868 -0.581 0.000 0.874 99 T HN 0.123 nan 8.240 nan 0.000 0.452 100 Y N 1.252 121.509 120.300 -0.071 0.000 2.480 100 Y HA 0.321 4.870 4.550 -0.001 0.000 0.356 100 Y C -1.907 173.943 175.900 -0.083 0.000 0.922 100 Y CA -2.921 55.137 58.100 -0.071 0.000 1.146 100 Y CB 0.674 39.086 38.460 -0.080 0.000 1.185 100 Y HN 0.101 nan 8.280 nan 0.000 0.624 101 P HA -0.197 nan 4.420 nan 0.000 0.216 101 P C 0.571 177.859 177.300 -0.020 0.000 1.150 101 P CA 1.652 64.735 63.100 -0.029 0.000 0.837 101 P CB 0.440 32.115 31.700 -0.042 0.000 0.786 102 E N -0.171 120.029 120.200 0.001 0.000 2.418 102 E HA -0.091 4.259 4.350 -0.001 0.000 0.197 102 E C 1.400 177.990 176.600 -0.016 0.000 1.026 102 E CA 0.805 57.200 56.400 -0.008 0.000 0.862 102 E CB -0.783 28.917 29.700 -0.000 0.000 0.799 102 E HN 0.205 nan 8.360 nan 0.000 0.518 103 K N 0.393 120.790 120.400 -0.005 0.000 2.404 103 K HA 0.261 4.580 4.320 -0.001 0.000 0.194 103 K C 0.023 176.567 176.600 -0.092 0.000 1.023 103 K CA 0.022 56.280 56.287 -0.047 0.000 1.094 103 K CB 0.308 32.772 32.500 -0.061 0.000 0.841 103 K HN 0.253 nan 8.250 nan 0.000 0.523 104 I N 1.048 121.566 120.570 -0.087 0.000 2.389 104 I HA 0.047 4.217 4.170 -0.001 0.000 0.288 104 I C 1.290 177.339 176.117 -0.113 0.000 0.999 104 I CA -0.335 60.892 61.300 -0.121 0.000 1.129 104 I CB 2.090 40.017 38.000 -0.122 0.000 1.288 104 I HN -0.103 nan 8.210 nan 0.000 0.444 105 S N 4.619 120.240 115.700 -0.132 0.000 2.377 105 S HA 0.079 4.549 4.470 -0.001 0.000 0.223 105 S C 0.557 175.098 174.600 -0.098 0.000 1.030 105 S CA 0.262 58.395 58.200 -0.111 0.000 0.970 105 S CB 0.378 63.502 63.200 -0.127 0.000 0.830 105 S HN 0.463 nan 8.310 nan 0.000 0.473 106 V N 0.153 119.999 119.914 -0.113 0.000 2.924 106 V HA 0.713 4.832 4.120 -0.001 0.000 0.300 106 V C -1.595 174.429 176.094 -0.117 0.000 1.227 106 V CA -0.561 61.686 62.300 -0.089 0.000 0.954 106 V CB 1.629 33.417 31.823 -0.058 0.000 1.055 106 V HN 0.611 nan 8.190 nan 0.000 0.429 107 A N 5.939 128.695 122.820 -0.106 0.000 2.249 107 A HA 0.777 5.097 4.320 -0.001 0.000 0.314 107 A C -0.653 176.821 177.584 -0.183 0.000 1.290 107 A CA -0.436 51.481 52.037 -0.201 0.000 0.893 107 A CB 1.029 19.902 19.000 -0.212 0.000 1.165 107 A HN 1.196 nan 8.150 nan 0.000 0.530 108 V N 3.016 122.766 119.914 -0.273 0.000 2.407 108 V HA 0.367 4.487 4.120 -0.001 0.000 0.278 108 V C -0.740 175.128 176.094 -0.376 0.000 1.037 108 V CA -0.102 62.084 62.300 -0.190 0.000 0.900 108 V CB 0.454 32.198 31.823 -0.132 0.000 0.983 108 V HN 0.684 nan 8.190 nan 0.000 0.459 109 F N 4.864 124.693 119.950 -0.202 0.000 2.361 109 F HA 0.573 5.099 4.527 -0.000 0.000 0.364 109 F C 0.218 175.648 175.800 -0.618 0.000 1.117 109 F CA -0.385 57.418 58.000 -0.329 0.000 1.071 109 F CB 1.513 40.351 39.000 -0.271 0.000 1.188 109 F HN 0.400 nan 8.300 nan 0.000 0.464 110 M N 3.151 122.604 119.600 -0.246 0.000 2.180 110 M HA 0.273 4.753 4.480 -0.001 0.000 0.350 110 M C 0.685 176.906 176.300 -0.130 0.000 1.125 110 M CA -0.193 54.974 55.300 -0.222 0.000 1.031 110 M CB 1.250 33.830 32.600 -0.032 0.000 1.623 110 M HN 0.593 nan 8.290 nan 0.000 0.451 111 S N 3.394 119.049 115.700 -0.074 0.000 3.268 111 S HA -0.155 4.314 4.470 -0.001 0.000 0.347 111 S C -0.496 174.138 174.600 0.057 0.000 0.925 111 S CA 0.648 59.008 58.200 0.268 0.000 1.286 111 S CB -1.125 62.278 63.200 0.338 0.000 0.890 111 S HN 0.943 nan 8.310 nan 0.000 0.495 112 A N 3.133 125.941 122.820 -0.020 0.000 2.435 112 A HA 0.822 5.141 4.320 -0.001 0.000 0.296 112 A C 0.012 177.421 177.584 -0.291 0.000 1.147 112 A CA -0.890 51.018 52.037 -0.214 0.000 0.775 112 A CB 0.959 19.932 19.000 -0.044 0.000 1.340 112 A HN 0.601 nan 8.150 nan 0.000 0.427 113 M N 1.349 120.702 119.600 -0.411 0.000 2.227 113 M HA 0.242 4.721 4.480 -0.001 0.000 0.349 113 M C -0.182 175.920 176.300 -0.330 0.000 1.443 113 M CA 0.771 55.762 55.300 -0.516 0.000 1.110 113 M CB 0.146 32.600 32.600 -0.243 0.000 1.773 113 M HN 0.694 nan 8.290 nan 0.000 0.463 114 M N 6.661 125.909 119.600 -0.585 0.000 2.044 114 M HA 0.438 4.918 4.480 -0.001 0.000 0.333 114 M C -2.452 173.845 176.300 -0.005 0.000 1.004 114 M CA -1.796 53.229 55.300 -0.459 0.000 0.954 114 M CB 1.379 33.627 32.600 -0.586 0.000 1.468 114 M HN 0.240 nan 8.290 nan 0.000 0.414 115 P HA 0.129 nan 4.420 nan 0.000 0.270 115 P C -1.496 175.872 177.300 0.114 0.000 1.223 115 P CA -0.062 63.125 63.100 0.145 0.000 0.785 115 P CB 0.521 32.279 31.700 0.096 0.000 0.923 116 D N 1.094 121.586 120.400 0.154 0.000 2.492 116 D HA 0.206 4.846 4.640 -0.001 0.000 0.248 116 D C -1.888 174.451 176.300 0.065 0.000 1.101 116 D CA -2.510 51.600 54.000 0.183 0.000 0.840 116 D CB 1.324 42.351 40.800 0.378 0.000 1.209 116 D HN 0.076 nan 8.370 nan 0.000 0.524 117 P HA -0.032 nan 4.420 nan 0.000 0.231 117 P C 0.623 177.907 177.300 -0.026 0.000 1.158 117 P CA 0.423 63.529 63.100 0.011 0.000 0.763 117 P CB 0.507 32.280 31.700 0.123 0.000 0.805 118 N N -1.108 117.551 118.700 -0.068 0.000 2.336 118 N HA 0.002 4.741 4.740 -0.001 0.000 0.189 118 N C 0.306 175.529 175.510 -0.480 0.000 1.113 118 N CA 0.426 53.328 53.050 -0.247 0.000 0.858 118 N CB 0.137 38.430 38.487 -0.323 0.000 0.970 118 N HN 0.307 nan 8.380 nan 0.000 0.471 119 H N -1.026 117.937 119.070 -0.178 0.000 2.894 119 H HA 0.232 4.787 4.556 -0.001 0.000 0.368 119 H C 0.160 175.405 175.328 -0.139 0.000 1.181 119 H CA -0.679 55.215 56.048 -0.256 0.000 1.146 119 H CB 1.642 31.053 29.762 -0.585 0.000 1.839 119 H HN -0.008 nan 8.280 nan 0.000 0.557 120 S N 0.299 116.026 115.700 0.046 0.000 2.587 120 S HA 0.064 4.533 4.470 -0.001 0.000 0.260 120 S C 1.458 176.065 174.600 0.012 0.000 1.353 120 S CA -0.561 57.633 58.200 -0.010 0.000 0.995 120 S CB 0.340 63.537 63.200 -0.005 0.000 0.912 120 S HN 0.536 nan 8.310 nan 0.000 0.568 121 L N 0.688 121.844 121.223 -0.111 0.000 2.552 121 L HA 0.009 4.348 4.340 -0.001 0.000 0.227 121 L C 2.398 179.312 176.870 0.073 0.000 1.146 121 L CA 1.040 55.805 54.840 -0.125 0.000 0.858 121 L CB -1.103 40.770 42.059 -0.310 0.000 0.969 121 L HN 0.999 nan 8.230 nan 0.000 0.451 122 T N -5.281 109.311 114.554 0.063 0.000 3.107 122 T HA -0.115 4.235 4.350 -0.001 0.000 0.249 122 T C 1.595 176.572 174.700 0.461 0.000 1.096 122 T CA -0.047 62.154 62.100 0.169 0.000 1.012 122 T CB -0.278 68.332 68.868 -0.430 0.000 0.977 122 T HN 0.260 nan 8.240 nan 0.000 0.527 123 Y N 3.423 123.860 120.300 0.227 0.000 2.242 123 Y HA 0.158 4.708 4.550 -0.001 0.000 0.291 123 Y C -1.213 174.865 175.900 0.297 0.000 1.137 123 Y CA 0.114 58.336 58.100 0.203 0.000 1.181 123 Y CB -0.974 37.544 38.460 0.096 0.000 0.989 123 Y HN 0.230 nan 8.280 nan 0.000 0.527 124 P HA -0.076 nan 4.420 nan 0.000 0.234 124 P C 0.673 178.132 177.300 0.266 0.000 1.167 124 P CA 1.456 64.745 63.100 0.316 0.000 0.763 124 P CB -0.318 31.543 31.700 0.268 0.000 0.835 125 F N -0.894 119.209 119.950 0.254 0.000 2.656 125 F HA 0.088 4.615 4.527 -0.001 0.000 0.291 125 F C 2.316 178.232 175.800 0.194 0.000 1.122 125 F CA 0.289 58.446 58.000 0.262 0.000 1.427 125 F CB -0.271 38.932 39.000 0.338 0.000 1.125 125 F HN -0.054 nan 8.300 nan 0.000 0.583 126 E N 1.097 121.452 120.200 0.259 0.000 2.051 126 E HA -0.269 4.080 4.350 -0.001 0.000 0.192 126 E C 1.966 178.550 176.600 -0.026 0.000 0.991 126 E CA 1.445 57.906 56.400 0.103 0.000 0.799 126 E CB 0.032 29.749 29.700 0.028 0.000 0.748 126 E HN 0.057 nan 8.360 nan 0.000 0.449 127 K N -0.357 119.898 120.400 -0.242 0.000 2.211 127 K HA -0.136 4.184 4.320 -0.001 0.000 0.203 127 K C 1.780 178.487 176.600 0.178 0.000 1.050 127 K CA 1.172 57.244 56.287 -0.358 0.000 0.945 127 K CB -0.473 31.298 32.500 -1.215 0.000 0.732 127 K HN 0.335 nan 8.250 nan 0.000 0.451 128 Y N 0.567 121.007 120.300 0.233 0.000 2.184 128 Y HA -0.097 4.452 4.550 -0.000 0.000 0.290 128 Y C 1.484 177.403 175.900 0.031 0.000 1.129 128 Y CA 1.759 59.899 58.100 0.067 0.000 1.144 128 Y CB -0.181 38.237 38.460 -0.071 0.000 0.995 128 Y HN 0.141 nan 8.280 nan 0.000 0.513 129 N N -0.059 118.767 118.700 0.211 0.000 2.289 129 N HA -0.172 4.568 4.740 -0.001 0.000 0.184 129 N C 1.388 176.868 175.510 -0.049 0.000 1.016 129 N CA 1.283 54.369 53.050 0.060 0.000 0.872 129 N CB -0.065 38.469 38.487 0.080 0.000 0.973 129 N HN 0.538 nan 8.380 nan 0.000 0.433 130 E N 0.107 120.281 120.200 -0.043 0.000 2.299 130 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 130 E C 1.618 178.163 176.600 -0.091 0.000 0.998 130 E CA 0.698 57.056 56.400 -0.070 0.000 0.851 130 E CB 0.274 29.927 29.700 -0.078 0.000 0.795 130 E HN 0.176 nan 8.360 nan 0.000 0.492 131 K N -0.362 119.974 120.400 -0.106 0.000 2.387 131 K HA 0.130 4.450 4.320 -0.001 0.000 0.197 131 K C -0.025 176.487 176.600 -0.146 0.000 1.127 131 K CA 0.148 56.375 56.287 -0.100 0.000 0.950 131 K CB 0.631 33.105 32.500 -0.042 0.000 1.017 131 K HN -0.042 nan 8.250 nan 0.000 0.519 132 C N 4.026 123.159 119.300 -0.280 0.000 2.527 132 C HA 0.437 4.897 4.460 -0.001 0.000 0.396 132 C C -1.995 172.868 174.990 -0.212 0.000 1.289 132 C CA -1.470 57.350 59.018 -0.330 0.000 2.047 132 C CB 0.434 27.737 27.740 -0.728 0.000 2.568 132 C HN 0.451 nan 8.230 nan 0.000 0.573 133 P HA 0.256 nan 4.420 nan 0.000 0.276 133 P C 0.331 177.594 177.300 -0.061 0.000 1.261 133 P CA -0.232 62.819 63.100 -0.081 0.000 0.800 133 P CB 0.624 32.295 31.700 -0.047 0.000 1.066 134 A N 1.080 123.874 122.820 -0.044 0.000 2.032 134 A HA -0.217 4.103 4.320 -0.001 0.000 0.221 134 A C 1.356 178.954 177.584 0.024 0.000 1.165 134 A CA 2.215 54.239 52.037 -0.021 0.000 0.645 134 A CB -1.464 17.520 19.000 -0.025 0.000 0.807 134 A HN 0.711 nan 8.150 nan 0.000 0.453 135 D N -2.298 118.116 120.400 0.022 0.000 2.339 135 D HA 0.073 4.713 4.640 -0.001 0.000 0.217 135 D C 1.323 177.665 176.300 0.070 0.000 1.050 135 D CA 0.467 54.494 54.000 0.045 0.000 0.856 135 D CB -0.382 40.438 40.800 0.035 0.000 0.922 135 D HN 0.225 nan 8.370 nan 0.000 0.518 136 M N 0.345 119.984 119.600 0.066 0.000 2.124 136 M HA -0.179 4.301 4.480 -0.001 0.000 0.253 136 M C 1.448 177.864 176.300 0.192 0.000 1.077 136 M CA 1.756 57.126 55.300 0.118 0.000 1.085 136 M CB -0.352 32.307 32.600 0.099 0.000 1.320 136 M HN 0.114 nan 8.290 nan 0.000 0.404 137 M N -0.766 118.881 119.600 0.078 0.000 2.453 137 M HA 0.100 4.580 4.480 -0.001 0.000 0.239 137 M C 0.162 176.439 176.300 -0.039 0.000 1.151 137 M CA -0.512 54.686 55.300 -0.170 0.000 0.989 137 M CB 0.152 32.430 32.600 -0.537 0.000 1.548 137 M HN 0.277 nan 8.290 nan 0.000 0.479 138 L N 0.665 121.947 121.223 0.098 0.000 6.079 138 L HA -0.371 3.969 4.340 -0.001 0.000 0.053 138 L C 1.085 177.983 176.870 0.045 0.000 2.483 138 L CA 2.621 57.528 54.840 0.111 0.000 1.581 138 L CB -1.590 40.594 42.059 0.207 0.000 2.843 138 L HN 0.584 nan 8.230 nan 0.000 1.020 139 D N 0.065 120.501 120.400 0.060 0.000 2.324 139 D HA 0.112 4.752 4.640 -0.001 0.000 0.235 139 D C 0.586 176.851 176.300 -0.058 0.000 1.095 139 D CA 0.562 54.567 54.000 0.009 0.000 0.871 139 D CB -0.277 40.540 40.800 0.028 0.000 0.906 139 D HN 0.338 nan 8.370 nan 0.000 0.522 140 S N -0.084 115.527 115.700 -0.148 0.000 2.600 140 S HA 0.287 4.756 4.470 -0.001 0.000 0.265 140 S C 0.098 174.465 174.600 -0.389 0.000 1.325 140 S CA -0.514 57.496 58.200 -0.316 0.000 1.002 140 S CB 1.163 64.022 63.200 -0.569 0.000 0.921 140 S HN 0.210 nan 8.310 nan 0.000 0.554 141 Q N 0.413 119.915 119.800 -0.496 0.000 2.271 141 Q HA 0.424 4.764 4.340 -0.001 0.000 0.268 141 Q C -1.692 173.999 176.000 -0.515 0.000 1.021 141 Q CA -0.284 55.289 55.803 -0.383 0.000 0.802 141 Q CB 1.518 30.154 28.738 -0.170 0.000 1.282 141 Q HN 0.544 nan 8.270 nan 0.000 0.431 142 F N 0.538 120.452 119.950 -0.061 0.000 2.399 142 F HA 0.581 5.108 4.527 -0.000 0.000 0.334 142 F C 0.410 176.192 175.800 -0.032 0.000 1.097 142 F CA -0.421 57.545 58.000 -0.057 0.000 1.076 142 F CB 1.826 40.780 39.000 -0.077 0.000 1.162 142 F HN 0.255 nan 8.300 nan 0.000 0.495 143 S N -0.055 115.741 115.700 0.159 0.000 2.548 143 S HA 0.470 4.940 4.470 -0.001 0.000 0.276 143 S C -0.590 174.091 174.600 0.136 0.000 1.129 143 S CA -1.115 57.154 58.200 0.116 0.000 0.931 143 S CB 1.738 64.993 63.200 0.093 0.000 1.068 143 S HN 0.695 nan 8.310 nan 0.000 0.480 144 T N 1.042 115.646 114.554 0.083 0.000 2.913 144 T HA 0.647 4.997 4.350 -0.001 0.000 0.297 144 T C -0.405 174.369 174.700 0.123 0.000 1.029 144 T CA -0.306 61.810 62.100 0.026 0.000 1.104 144 T CB 0.129 68.986 68.868 -0.019 0.000 0.964 144 T HN 0.682 nan 8.240 nan 0.000 0.532 145 Y N -0.244 120.077 120.300 0.034 0.000 2.805 145 Y HA 0.788 5.338 4.550 -0.000 0.000 0.323 145 Y C 0.780 176.733 175.900 0.089 0.000 1.279 145 Y CA -0.731 57.401 58.100 0.054 0.000 1.103 145 Y CB 0.490 38.980 38.460 0.050 0.000 1.324 145 Y HN 1.178 nan 8.280 nan 0.000 0.498 146 G N 1.269 110.261 108.800 0.320 0.000 2.528 146 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.262 146 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.262 146 G C -0.803 174.133 174.900 0.061 0.000 1.200 146 G CA 0.181 45.416 45.100 0.224 0.000 0.951 146 G HN 1.190 nan 8.290 nan 0.000 0.566 147 N N 2.305 120.998 118.700 -0.012 0.000 2.399 147 N HA 0.449 5.189 4.740 -0.001 0.000 0.259 147 N C -0.632 174.861 175.510 -0.027 0.000 1.160 147 N CA -0.925 52.112 53.050 -0.022 0.000 0.946 147 N CB 1.123 39.580 38.487 -0.049 0.000 1.156 147 N HN 0.197 nan 8.380 nan 0.000 0.489 148 P HA -0.281 nan 4.420 nan 0.000 0.220 148 P C 0.662 177.949 177.300 -0.021 0.000 1.155 148 P CA 1.516 64.609 63.100 -0.012 0.000 0.880 148 P CB 0.139 31.838 31.700 -0.001 0.000 0.790 149 E N -1.638 118.550 120.200 -0.020 0.000 2.385 149 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 149 E C 0.666 177.251 176.600 -0.026 0.000 1.013 149 E CA 0.551 56.939 56.400 -0.020 0.000 0.866 149 E CB -0.820 28.871 29.700 -0.014 0.000 0.832 149 E HN 0.209 nan 8.360 nan 0.000 0.500 150 N N 1.863 120.542 118.700 -0.035 0.000 2.818 150 N HA 0.203 4.943 4.740 -0.001 0.000 0.301 150 N C -2.766 172.707 175.510 -0.060 0.000 1.821 150 N CA -2.014 51.013 53.050 -0.038 0.000 0.930 150 N CB 0.801 39.266 38.487 -0.036 0.000 1.263 150 N HN -0.086 nan 8.380 nan 0.000 0.487 151 P HA 0.428 nan 4.420 nan 0.000 0.290 151 P C 0.307 177.488 177.300 -0.197 0.000 1.283 151 P CA -0.364 62.656 63.100 -0.133 0.000 0.869 151 P CB 1.505 33.139 31.700 -0.111 0.000 1.100 152 G N 0.892 109.436 108.800 -0.426 0.000 2.528 152 G HA2 0.572 4.532 3.960 -0.001 0.000 0.289 152 G HA3 0.572 4.532 3.960 -0.001 0.000 0.289 152 G C -1.078 173.487 174.900 -0.559 0.000 1.192 152 G CA -0.499 44.242 45.100 -0.598 0.000 0.921 152 G HN 0.494 nan 8.290 nan 0.000 0.512 153 M N 1.484 120.909 119.600 -0.292 0.000 2.106 153 M HA 0.436 4.916 4.480 -0.001 0.000 0.288 153 M C 0.061 176.423 176.300 0.104 0.000 0.941 153 M CA -0.680 54.582 55.300 -0.064 0.000 0.934 153 M CB 1.721 34.272 32.600 -0.083 0.000 1.551 153 M HN 0.625 nan 8.290 nan 0.000 0.437 154 S N 5.551 121.413 115.700 0.270 0.000 2.654 154 S HA 0.933 5.402 4.470 -0.001 0.000 0.283 154 S C -0.324 174.326 174.600 0.084 0.000 1.180 154 S CA -0.885 57.409 58.200 0.156 0.000 1.021 154 S CB 1.063 64.314 63.200 0.084 0.000 1.018 154 S HN 0.874 nan 8.310 nan 0.000 0.532 155 M N 2.101 121.693 119.600 -0.015 0.000 2.457 155 M HA 0.661 5.141 4.480 -0.001 0.000 0.300 155 M C -0.870 175.335 176.300 -0.158 0.000 1.141 155 M CA -0.987 54.225 55.300 -0.147 0.000 0.901 155 M CB 1.840 34.339 32.600 -0.169 0.000 1.687 155 M HN 0.758 nan 8.290 nan 0.000 0.449 156 I N 1.511 121.951 120.570 -0.217 0.000 2.404 156 I HA 0.543 4.713 4.170 -0.001 0.000 0.293 156 I C -1.238 174.777 176.117 -0.169 0.000 0.992 156 I CA -1.051 60.166 61.300 -0.137 0.000 1.149 156 I CB 1.652 39.595 38.000 -0.095 0.000 1.315 156 I HN 0.832 nan 8.210 nan 0.000 0.446 157 L N 5.977 127.168 121.223 -0.054 0.000 2.410 157 L HA 0.401 4.741 4.340 -0.001 0.000 0.273 157 L C 1.057 177.958 176.870 0.051 0.000 1.152 157 L CA -0.154 54.703 54.840 0.028 0.000 0.855 157 L CB 0.462 42.656 42.059 0.225 0.000 1.129 157 L HN 0.845 nan 8.230 nan 0.000 0.463 158 G N 2.645 111.485 108.800 0.067 0.000 2.448 158 G HA2 0.357 4.317 3.960 -0.001 0.000 0.285 158 G HA3 0.357 4.317 3.960 -0.001 0.000 0.285 158 G C -1.693 173.287 174.900 0.134 0.000 1.176 158 G CA -1.015 44.127 45.100 0.070 0.000 0.852 158 G HN 0.484 nan 8.290 nan 0.000 0.530 159 P HA -0.098 nan 4.420 nan 0.000 0.219 159 P C 1.406 178.745 177.300 0.065 0.000 1.150 159 P CA 0.919 64.048 63.100 0.048 0.000 0.814 159 P CB 0.398 32.103 31.700 0.008 0.000 0.787 160 Q N -1.148 118.704 119.800 0.085 0.000 2.049 160 Q HA -0.122 4.218 4.340 -0.001 0.000 0.198 160 Q C 2.132 178.212 176.000 0.134 0.000 0.971 160 Q CA 1.062 56.920 55.803 0.091 0.000 0.833 160 Q CB -0.868 27.920 28.738 0.084 0.000 0.896 160 Q HN 0.220 nan 8.270 nan 0.000 0.434 161 F N 1.408 121.388 119.950 0.050 0.000 2.091 161 F HA -0.257 4.270 4.527 -0.001 0.000 0.299 161 F C 2.204 178.077 175.800 0.122 0.000 1.103 161 F CA 1.582 59.626 58.000 0.074 0.000 1.228 161 F CB -0.227 38.807 39.000 0.057 0.000 0.984 161 F HN -0.002 nan 8.300 nan 0.000 0.477 162 M N 0.046 119.714 119.600 0.113 0.000 2.067 162 M HA -0.191 4.289 4.480 -0.001 0.000 0.260 162 M C 2.515 178.901 176.300 0.144 0.000 1.069 162 M CA 1.877 57.264 55.300 0.144 0.000 1.117 162 M CB -0.927 31.786 32.600 0.189 0.000 1.334 162 M HN 0.299 nan 8.290 nan 0.000 0.407 163 A N 0.284 123.145 122.820 0.068 0.000 1.908 163 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 163 A C 2.043 179.654 177.584 0.044 0.000 1.181 163 A CA 1.591 53.663 52.037 0.059 0.000 0.627 163 A CB -0.758 18.258 19.000 0.027 0.000 0.818 163 A HN 0.502 nan 8.150 nan 0.000 0.445 164 L N -2.409 118.812 121.223 -0.004 0.000 2.408 164 L HA 0.119 4.459 4.340 -0.001 0.000 0.215 164 L C 1.952 178.780 176.870 -0.070 0.000 1.081 164 L CA 0.704 55.536 54.840 -0.014 0.000 0.840 164 L CB -0.016 42.050 42.059 0.012 0.000 1.002 164 L HN 0.220 nan 8.230 nan 0.000 0.468 165 K N -1.012 119.257 120.400 -0.218 0.000 2.402 165 K HA 0.299 4.618 4.320 -0.001 0.000 0.203 165 K C 1.322 177.708 176.600 -0.357 0.000 1.077 165 K CA 0.154 56.254 56.287 -0.313 0.000 1.051 165 K CB 1.100 33.320 32.500 -0.466 0.000 0.907 165 K HN 0.205 nan 8.250 nan 0.000 0.554 166 M N -1.246 118.168 119.600 -0.310 0.000 2.627 166 M HA 0.211 4.691 4.480 -0.001 0.000 0.236 166 M C 0.355 176.437 176.300 -0.363 0.000 1.483 166 M CA 0.631 55.744 55.300 -0.313 0.000 1.139 166 M CB 0.688 33.113 32.600 -0.291 0.000 1.399 166 M HN -0.057 nan 8.290 nan 0.000 0.549 167 F N 1.326 121.229 119.950 -0.078 0.000 2.668 167 F HA 0.129 4.656 4.527 -0.000 0.000 0.301 167 F C 2.170 177.955 175.800 -0.025 0.000 1.106 167 F CA -0.344 57.637 58.000 -0.031 0.000 1.289 167 F CB 0.189 39.185 39.000 -0.006 0.000 1.006 167 F HN 0.149 nan 8.300 nan 0.000 0.535 168 Q N 0.310 120.154 119.800 0.072 0.000 2.291 168 Q HA -0.165 4.175 4.340 -0.001 0.000 0.206 168 Q C 0.211 176.241 176.000 0.050 0.000 0.976 168 Q CA 1.688 57.525 55.803 0.055 0.000 0.875 168 Q CB -0.379 28.373 28.738 0.023 0.000 0.927 168 Q HN 0.283 nan 8.270 nan 0.000 0.450 169 N N -0.365 118.359 118.700 0.040 0.000 2.204 169 N HA 0.165 4.905 4.740 -0.001 0.000 0.219 169 N C -0.682 174.856 175.510 0.046 0.000 1.151 169 N CA -0.112 52.958 53.050 0.033 0.000 0.867 169 N CB 0.367 38.864 38.487 0.016 0.000 1.043 169 N HN 0.163 nan 8.380 nan 0.000 0.516 170 C N 0.923 120.274 119.300 0.086 0.000 2.335 170 C HA 0.506 4.965 4.460 -0.001 0.000 0.363 170 C C 1.260 176.313 174.990 0.105 0.000 1.198 170 C CA -1.032 58.056 59.018 0.118 0.000 2.279 170 C CB 0.894 28.780 27.740 0.243 0.000 2.334 170 C HN 0.447 nan 8.230 nan 0.000 0.559 171 S N 0.983 116.739 115.700 0.094 0.000 2.569 171 S HA 0.087 4.557 4.470 -0.001 0.000 0.274 171 S C 1.110 175.750 174.600 0.066 0.000 1.353 171 S CA 0.060 58.304 58.200 0.073 0.000 1.023 171 S CB 0.362 63.604 63.200 0.069 0.000 0.876 171 S HN 1.184 nan 8.310 nan 0.000 0.540 172 V N -1.020 118.915 119.914 0.036 0.000 2.626 172 V HA -0.081 4.039 4.120 -0.001 0.000 0.252 172 V C 2.074 178.164 176.094 -0.007 0.000 1.067 172 V CA 1.802 64.107 62.300 0.008 0.000 1.081 172 V CB -1.442 30.381 31.823 -0.001 0.000 0.686 172 V HN 0.810 nan 8.190 nan 0.000 0.468 173 E N 1.121 121.331 120.200 0.016 0.000 2.051 173 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 173 E C 2.015 178.626 176.600 0.018 0.000 0.991 173 E CA 1.798 58.206 56.400 0.012 0.000 0.799 173 E CB -0.477 29.248 29.700 0.041 0.000 0.748 173 E HN 0.643 nan 8.360 nan 0.000 0.449 174 D N -0.084 120.367 120.400 0.085 0.000 2.117 174 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 174 D C 1.972 178.238 176.300 -0.056 0.000 0.987 174 D CA 0.651 54.739 54.000 0.146 0.000 0.829 174 D CB -0.264 40.705 40.800 0.282 0.000 0.961 174 D HN 0.089 nan 8.370 nan 0.000 0.460 175 L N 1.201 122.322 121.223 -0.169 0.000 2.046 175 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 175 L C 2.056 178.714 176.870 -0.353 0.000 1.077 175 L CA 1.791 56.340 54.840 -0.485 0.000 0.747 175 L CB -0.474 41.435 42.059 -0.251 0.000 0.896 175 L HN -0.189 nan 8.230 nan 0.000 0.432 176 E N -0.362 119.722 120.200 -0.194 0.000 2.051 176 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 176 E C 2.086 178.563 176.600 -0.204 0.000 0.991 176 E CA 1.580 57.880 56.400 -0.166 0.000 0.799 176 E CB -0.656 28.978 29.700 -0.110 0.000 0.748 176 E HN 0.415 nan 8.360 nan 0.000 0.449 177 L N 0.462 121.567 121.223 -0.196 0.000 2.021 177 L HA -0.209 4.131 4.340 -0.001 0.000 0.215 177 L C 2.226 178.845 176.870 -0.418 0.000 1.074 177 L CA 2.517 57.192 54.840 -0.276 0.000 0.760 177 L CB -1.170 40.782 42.059 -0.179 0.000 0.889 177 L HN 0.207 nan 8.230 nan 0.000 0.433 178 A N -0.965 121.670 122.820 -0.309 0.000 1.908 178 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 178 A C 2.309 179.759 177.584 -0.223 0.000 1.181 178 A CA 2.050 53.957 52.037 -0.216 0.000 0.627 178 A CB -0.558 18.240 19.000 -0.336 0.000 0.818 178 A HN 0.525 nan 8.150 nan 0.000 0.445 179 K N -1.173 119.080 120.400 -0.244 0.000 2.147 179 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 179 K C 1.844 178.343 176.600 -0.167 0.000 1.049 179 K CA 1.585 57.775 56.287 -0.163 0.000 0.936 179 K CB -0.234 32.179 32.500 -0.145 0.000 0.722 179 K HN 0.508 nan 8.250 nan 0.000 0.446 180 M N -0.028 119.433 119.600 -0.232 0.000 2.492 180 M HA -0.022 4.458 4.480 -0.001 0.000 0.262 180 M C 1.492 177.620 176.300 -0.287 0.000 1.090 180 M CA 1.045 56.205 55.300 -0.234 0.000 1.110 180 M CB 0.392 32.843 32.600 -0.248 0.000 1.407 180 M HN 0.082 nan 8.290 nan 0.000 0.470 181 L N -2.204 118.782 121.223 -0.396 0.000 2.840 181 L HA 0.169 4.509 4.340 -0.001 0.000 0.249 181 L C 1.076 177.847 176.870 -0.166 0.000 1.119 181 L CA -0.132 54.402 54.840 -0.510 0.000 0.930 181 L CB 0.431 41.685 42.059 -1.342 0.000 1.295 181 L HN -0.012 nan 8.230 nan 0.000 0.534 182 T N 1.463 116.005 114.554 -0.019 0.000 2.928 182 T HA 0.203 4.553 4.350 -0.001 0.000 0.305 182 T C 0.221 174.970 174.700 0.081 0.000 1.035 182 T CA 0.284 62.480 62.100 0.159 0.000 1.145 182 T CB 0.407 69.381 68.868 0.177 0.000 0.963 182 T HN 0.156 nan 8.240 nan 0.000 0.545 183 R N 3.868 124.434 120.500 0.110 0.000 2.892 183 R HA 0.507 4.847 4.340 -0.001 0.000 0.265 183 R C -2.549 173.779 176.300 0.048 0.000 1.025 183 R CA -2.249 53.889 56.100 0.062 0.000 0.982 183 R CB 1.217 31.563 30.300 0.077 0.000 1.185 183 R HN 0.429 nan 8.270 nan 0.000 0.484 184 P HA 0.086 nan 4.420 nan 0.000 0.267 184 P C -0.590 176.705 177.300 -0.008 0.000 1.200 184 P CA 0.050 63.134 63.100 -0.027 0.000 0.772 184 P CB 0.718 32.374 31.700 -0.074 0.000 0.855 185 G N -0.095 108.686 108.800 -0.032 0.000 2.949 185 G HA2 0.626 4.586 3.960 -0.001 0.000 0.285 185 G HA3 0.626 4.586 3.960 -0.001 0.000 0.285 185 G C -1.490 173.313 174.900 -0.163 0.000 1.395 185 G CA -0.536 44.538 45.100 -0.044 0.000 0.901 185 G HN 0.516 nan 8.290 nan 0.000 0.519 186 S N -1.546 113.955 115.700 -0.331 0.000 2.537 186 S HA 0.414 4.884 4.470 -0.001 0.000 0.270 186 S C 0.263 174.485 174.600 -0.630 0.000 1.142 186 S CA -0.675 57.193 58.200 -0.555 0.000 0.870 186 S CB 1.360 63.961 63.200 -0.998 0.000 1.112 186 S HN 0.478 nan 8.310 nan 0.000 0.466 187 L N 3.333 124.256 121.223 -0.501 0.000 2.592 187 L HA 0.360 4.700 4.340 -0.001 0.000 0.227 187 L C -0.058 176.930 176.870 0.197 0.000 1.127 187 L CA 0.106 54.638 54.840 -0.514 0.000 0.884 187 L CB -0.541 41.364 42.059 -0.257 0.000 1.065 187 L HN 0.863 nan 8.230 nan 0.000 0.457 188 F N -1.889 118.151 119.950 0.149 0.000 3.100 188 F HA -0.323 4.203 4.527 -0.001 0.000 0.283 188 F C 1.512 177.401 175.800 0.150 0.000 0.900 188 F CA 0.355 58.486 58.000 0.219 0.000 1.010 188 F CB -2.544 36.687 39.000 0.385 0.000 1.029 188 F HN 0.051 nan 8.300 nan 0.000 0.637 189 F N 2.095 122.030 119.950 -0.025 0.000 2.063 189 F HA -0.347 4.180 4.527 -0.001 0.000 0.298 189 F C 2.633 178.368 175.800 -0.109 0.000 1.109 189 F CA 2.552 60.402 58.000 -0.250 0.000 1.212 189 F CB -0.166 38.551 39.000 -0.471 0.000 0.973 189 F HN 0.283 nan 8.300 nan 0.000 0.480 190 Q N -0.095 119.789 119.800 0.140 0.000 2.167 190 Q HA -0.216 4.124 4.340 -0.001 0.000 0.202 190 Q C 1.647 177.662 176.000 0.024 0.000 0.970 190 Q CA 1.844 57.684 55.803 0.061 0.000 0.855 190 Q CB -1.269 27.524 28.738 0.091 0.000 0.911 190 Q HN 0.534 nan 8.270 nan 0.000 0.438 191 D N 1.083 121.556 120.400 0.120 0.000 2.097 191 D HA -0.083 4.557 4.640 -0.001 0.000 0.197 191 D C 2.172 178.498 176.300 0.043 0.000 0.984 191 D CA 1.073 55.154 54.000 0.135 0.000 0.826 191 D CB -0.124 40.837 40.800 0.269 0.000 0.973 191 D HN 0.231 nan 8.370 nan 0.000 0.460 192 L N 0.105 121.331 121.223 0.004 0.000 2.127 192 L HA -0.131 4.209 4.340 -0.001 0.000 0.211 192 L C 2.552 179.296 176.870 -0.209 0.000 1.089 192 L CA 1.022 55.799 54.840 -0.106 0.000 0.757 192 L CB -0.575 41.422 42.059 -0.103 0.000 0.899 192 L HN 0.093 nan 8.230 nan 0.000 0.434 193 A N 0.141 122.767 122.820 -0.323 0.000 2.024 193 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 193 A C 2.207 179.709 177.584 -0.137 0.000 1.164 193 A CA 1.595 53.457 52.037 -0.291 0.000 0.643 193 A CB -0.245 18.564 19.000 -0.318 0.000 0.806 193 A HN 0.410 nan 8.150 nan 0.000 0.451 194 K N -0.684 119.665 120.400 -0.085 0.000 2.361 194 K HA 0.360 4.680 4.320 -0.001 0.000 0.194 194 K C 0.685 177.265 176.600 -0.033 0.000 1.032 194 K CA 0.310 56.573 56.287 -0.041 0.000 1.048 194 K CB 0.181 32.675 32.500 -0.010 0.000 0.842 194 K HN 0.399 nan 8.250 nan 0.000 0.526 195 A N 2.204 124.996 122.820 -0.047 0.000 2.445 195 A HA 0.092 4.411 4.320 -0.001 0.000 0.242 195 A C 0.001 177.547 177.584 -0.062 0.000 1.075 195 A CA -0.113 51.904 52.037 -0.035 0.000 0.777 195 A CB 0.239 19.217 19.000 -0.037 0.000 1.013 195 A HN 0.086 nan 8.150 nan 0.000 0.493 196 K N 1.304 121.687 120.400 -0.029 0.000 2.436 196 K HA 0.064 4.384 4.320 -0.001 0.000 0.275 196 K C 0.385 176.926 176.600 -0.098 0.000 0.999 196 K CA 0.225 56.492 56.287 -0.033 0.000 0.980 196 K CB 0.546 33.057 32.500 0.019 0.000 0.919 196 K HN 0.818 nan 8.250 nan 0.000 0.484 197 K N 1.358 121.692 120.400 -0.111 0.000 2.117 197 K HA 0.247 4.566 4.320 -0.001 0.000 0.240 197 K C -0.141 176.421 176.600 -0.063 0.000 1.031 197 K CA -0.659 55.497 56.287 -0.217 0.000 0.909 197 K CB 0.288 32.684 32.500 -0.172 0.000 1.097 197 K HN 0.054 nan 8.250 nan 0.000 0.492 198 F N 0.736 120.644 119.950 -0.069 0.000 2.399 198 F HA 0.183 4.709 4.527 -0.000 0.000 0.313 198 F C 1.118 176.902 175.800 -0.026 0.000 1.202 198 F CA -0.880 57.080 58.000 -0.067 0.000 1.192 198 F CB 0.883 39.742 39.000 -0.235 0.000 1.256 198 F HN 0.726 nan 8.300 nan 0.000 0.558 199 S N -1.851 114.004 115.700 0.258 0.000 2.600 199 S HA 0.406 4.876 4.470 -0.001 0.000 0.300 199 S C 0.582 175.290 174.600 0.181 0.000 1.087 199 S CA -0.004 58.291 58.200 0.158 0.000 0.965 199 S CB 1.424 64.691 63.200 0.111 0.000 1.089 199 S HN 0.700 nan 8.310 nan 0.000 0.496 200 T N -0.614 114.014 114.554 0.123 0.000 2.821 200 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 200 T C 1.204 175.961 174.700 0.094 0.000 1.046 200 T CA 1.372 63.544 62.100 0.120 0.000 1.139 200 T CB -0.729 68.182 68.868 0.072 0.000 0.871 200 T HN 0.670 nan 8.240 nan 0.000 0.454 201 E N 1.150 121.392 120.200 0.070 0.000 2.077 201 E HA -0.040 4.310 4.350 -0.001 0.000 0.193 201 E C 2.539 179.164 176.600 0.041 0.000 0.989 201 E CA 1.284 57.711 56.400 0.045 0.000 0.800 201 E CB -0.024 29.696 29.700 0.033 0.000 0.746 201 E HN 0.584 nan 8.360 nan 0.000 0.452 202 R N -1.092 119.446 120.500 0.063 0.000 1.970 202 R HA 0.095 4.435 4.340 -0.001 0.000 0.200 202 R C 2.349 178.678 176.300 0.048 0.000 1.457 202 R CA 0.602 56.725 56.100 0.038 0.000 1.139 202 R CB -0.895 29.419 30.300 0.023 0.000 0.977 202 R HN 0.142 nan 8.270 nan 0.000 0.477 203 Y N 1.872 122.150 120.300 -0.038 0.000 2.114 203 Y HA -0.161 4.389 4.550 -0.001 0.000 0.282 203 Y C 2.040 177.948 175.900 0.013 0.000 1.165 203 Y CA 1.914 59.983 58.100 -0.052 0.000 1.148 203 Y CB -0.606 37.825 38.460 -0.049 0.000 0.972 203 Y HN 0.199 nan 8.280 nan 0.000 0.504 204 G N -1.287 107.661 108.800 0.247 0.000 2.679 204 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.212 204 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.212 204 G C 1.514 176.420 174.900 0.010 0.000 1.137 204 G CA 0.770 45.961 45.100 0.151 0.000 0.787 204 G HN 0.537 nan 8.290 nan 0.000 0.534 205 S N -0.673 115.013 115.700 -0.023 0.000 2.548 205 S HA 0.253 4.723 4.470 -0.001 0.000 0.215 205 S C 0.644 175.204 174.600 -0.067 0.000 0.976 205 S CA -0.276 57.905 58.200 -0.032 0.000 0.908 205 S CB 0.289 63.478 63.200 -0.018 0.000 0.781 205 S HN -0.048 nan 8.310 nan 0.000 0.519 206 V N 2.785 122.622 119.914 -0.127 0.000 2.546 206 V HA 0.296 4.416 4.120 -0.001 0.000 0.284 206 V C 0.493 176.521 176.094 -0.110 0.000 1.050 206 V CA -0.883 61.336 62.300 -0.134 0.000 0.981 206 V CB 1.272 32.979 31.823 -0.193 0.000 0.990 206 V HN 0.348 nan 8.190 nan 0.000 0.474 207 K N 4.786 125.144 120.400 -0.070 0.000 2.451 207 K HA 0.201 4.521 4.320 -0.001 0.000 0.280 207 K C -0.174 176.418 176.600 -0.014 0.000 1.020 207 K CA -0.016 56.248 56.287 -0.037 0.000 1.008 207 K CB 0.359 32.840 32.500 -0.030 0.000 0.917 207 K HN 0.622 nan 8.250 nan 0.000 0.478 208 R N 1.570 122.090 120.500 0.033 0.000 2.711 208 R HA 0.594 4.934 4.340 -0.001 0.000 0.284 208 R C -0.956 175.422 176.300 0.130 0.000 0.968 208 R CA -0.898 55.284 56.100 0.136 0.000 0.924 208 R CB 2.007 32.398 30.300 0.151 0.000 1.162 208 R HN 0.604 nan 8.270 nan 0.000 0.465 209 A N 1.786 124.715 122.820 0.183 0.000 2.469 209 A HA 0.628 4.947 4.320 -0.001 0.000 0.299 209 A C -1.948 175.761 177.584 0.208 0.000 1.098 209 A CA -0.570 51.548 52.037 0.134 0.000 0.737 209 A CB 1.509 20.543 19.000 0.057 0.000 1.312 209 A HN 0.702 nan 8.150 nan 0.000 0.414 210 Y N 0.224 120.515 120.300 -0.014 0.000 2.462 210 Y HA 0.698 5.248 4.550 -0.000 0.000 0.346 210 Y C -0.796 174.989 175.900 -0.192 0.000 0.976 210 Y CA -0.610 57.438 58.100 -0.087 0.000 1.044 210 Y CB 1.803 40.130 38.460 -0.221 0.000 1.230 210 Y HN 0.567 nan 8.280 nan 0.000 0.455 211 I N 6.073 126.470 120.570 -0.289 0.000 2.418 211 I HA 0.255 4.425 4.170 -0.001 0.000 0.287 211 I C -1.125 174.969 176.117 -0.038 0.000 1.008 211 I CA -0.664 60.559 61.300 -0.129 0.000 1.104 211 I CB 0.943 38.898 38.000 -0.075 0.000 1.264 211 I HN 0.410 nan 8.210 nan 0.000 0.438 212 F N 4.582 124.701 119.950 0.282 0.000 2.429 212 F HA 0.199 4.726 4.527 -0.000 0.000 0.348 212 F C 0.468 176.381 175.800 0.188 0.000 1.109 212 F CA -0.440 57.741 58.000 0.302 0.000 1.232 212 F CB 0.637 39.783 39.000 0.243 0.000 1.157 212 F HN 0.354 nan 8.300 nan 0.000 0.564 213 C N 4.063 123.606 119.300 0.405 0.000 2.294 213 C HA 0.249 4.709 4.460 -0.001 0.000 0.319 213 C C 1.263 176.388 174.990 0.226 0.000 1.164 213 C CA -1.060 58.106 59.018 0.247 0.000 1.497 213 C CB -0.076 27.773 27.740 0.183 0.000 2.061 213 C HN 0.753 nan 8.230 nan 0.000 0.438 214 N N 1.108 119.910 118.700 0.170 0.000 2.457 214 N HA -0.047 4.692 4.740 -0.001 0.000 0.180 214 N C 0.967 176.530 175.510 0.089 0.000 1.050 214 N CA 0.876 53.996 53.050 0.117 0.000 0.906 214 N CB 0.166 38.698 38.487 0.074 0.000 0.968 214 N HN 0.728 nan 8.380 nan 0.000 0.445 215 E N 0.044 120.295 120.200 0.086 0.000 2.585 215 E HA 0.030 4.380 4.350 -0.001 0.000 0.206 215 E C -0.753 175.888 176.600 0.068 0.000 1.007 215 E CA -0.239 56.199 56.400 0.064 0.000 1.028 215 E CB 0.274 30.000 29.700 0.044 0.000 1.087 215 E HN 0.159 nan 8.360 nan 0.000 0.455 216 D N 1.707 122.171 120.400 0.107 0.000 2.339 216 D HA 0.015 4.655 4.640 -0.001 0.000 0.256 216 D C 0.538 176.910 176.300 0.120 0.000 1.214 216 D CA 0.275 54.349 54.000 0.122 0.000 0.877 216 D CB 0.853 41.778 40.800 0.209 0.000 1.111 216 D HN -0.049 nan 8.370 nan 0.000 0.478 217 K N 1.455 121.900 120.400 0.075 0.000 2.379 217 K HA -0.008 4.311 4.320 -0.001 0.000 0.194 217 K C 1.684 178.360 176.600 0.127 0.000 1.031 217 K CA 0.286 56.620 56.287 0.078 0.000 1.037 217 K CB 0.349 32.869 32.500 0.033 0.000 0.824 217 K HN 0.384 nan 8.250 nan 0.000 0.516 218 S N -0.058 115.734 115.700 0.153 0.000 2.486 218 S HA 0.044 4.514 4.470 -0.001 0.000 0.220 218 S C 0.408 175.262 174.600 0.422 0.000 1.011 218 S CA -0.086 58.288 58.200 0.289 0.000 0.921 218 S CB 0.046 63.388 63.200 0.236 0.000 0.785 218 S HN 0.184 nan 8.310 nan 0.000 0.517 219 F N 2.886 122.928 119.950 0.154 0.000 2.769 219 F HA 0.564 5.091 4.527 -0.000 0.000 0.358 219 F C -3.109 172.818 175.800 0.211 0.000 1.285 219 F CA -2.782 55.309 58.000 0.152 0.000 1.199 219 F CB 1.074 40.156 39.000 0.136 0.000 1.558 219 F HN -0.075 nan 8.300 nan 0.000 0.583 220 P HA -0.038 nan 4.420 nan 0.000 0.267 220 P C 1.198 178.561 177.300 0.106 0.000 1.201 220 P CA 0.203 63.367 63.100 0.107 0.000 0.775 220 P CB 0.755 32.520 31.700 0.108 0.000 0.854 221 V N 1.370 121.346 119.914 0.103 0.000 2.469 221 V HA -0.259 3.861 4.120 -0.001 0.000 0.251 221 V C 1.846 177.969 176.094 0.048 0.000 1.064 221 V CA 1.985 64.339 62.300 0.089 0.000 1.066 221 V CB -1.580 30.236 31.823 -0.012 0.000 0.667 221 V HN 0.603 nan 8.190 nan 0.000 0.461 222 E N -0.040 120.176 120.200 0.027 0.000 2.268 222 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 222 E C 2.017 178.567 176.600 -0.084 0.000 0.995 222 E CA 1.313 57.693 56.400 -0.033 0.000 0.836 222 E CB -0.605 29.066 29.700 -0.048 0.000 0.763 222 E HN 0.570 nan 8.360 nan 0.000 0.491 223 F N 2.173 122.065 119.950 -0.096 0.000 2.146 223 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 223 F C 2.685 178.564 175.800 0.132 0.000 1.096 223 F CA 1.697 59.626 58.000 -0.118 0.000 1.275 223 F CB -0.103 38.577 39.000 -0.534 0.000 1.008 223 F HN -0.035 nan 8.300 nan 0.000 0.480 224 Q N -0.119 119.886 119.800 0.342 0.000 2.124 224 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 224 Q C 2.065 178.322 176.000 0.427 0.000 0.977 224 Q CA 1.365 57.528 55.803 0.599 0.000 0.850 224 Q CB -0.193 29.030 28.738 0.808 0.000 0.901 224 Q HN 0.408 nan 8.270 nan 0.000 0.429 225 K N -0.291 120.271 120.400 0.271 0.000 2.103 225 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 225 K C 1.671 178.314 176.600 0.073 0.000 1.052 225 K CA 1.007 57.381 56.287 0.144 0.000 0.945 225 K CB -0.199 32.263 32.500 -0.064 0.000 0.722 225 K HN 0.268 nan 8.250 nan 0.000 0.443 226 W N 1.137 122.339 121.300 -0.163 0.000 2.338 226 W HA -0.227 4.432 4.660 -0.001 0.000 0.304 226 W C 1.487 177.843 176.519 -0.273 0.000 1.212 226 W CA 1.506 58.677 57.345 -0.291 0.000 1.264 226 W CB -0.307 28.832 29.460 -0.534 0.000 1.142 226 W HN -0.079 nan 8.180 nan 0.000 0.512 227 F N -0.167 119.751 119.950 -0.054 0.000 2.102 227 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 227 F C 2.366 177.929 175.800 -0.395 0.000 1.105 227 F CA 2.014 59.849 58.000 -0.276 0.000 1.239 227 F CB -1.289 37.691 39.000 -0.033 0.000 0.991 227 F HN -0.308 nan 8.300 nan 0.000 0.474 228 V N -0.382 119.427 119.914 -0.175 0.000 2.427 228 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 228 V C 2.056 178.066 176.094 -0.141 0.000 1.051 228 V CA 1.974 64.166 62.300 -0.179 0.000 1.048 228 V CB -0.517 31.259 31.823 -0.077 0.000 0.666 228 V HN 0.322 nan 8.190 nan 0.000 0.456 229 E N 0.272 120.361 120.200 -0.184 0.000 2.076 229 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 229 E C 2.333 178.765 176.600 -0.281 0.000 0.979 229 E CA 1.467 57.755 56.400 -0.187 0.000 0.807 229 E CB -0.101 29.502 29.700 -0.162 0.000 0.761 229 E HN 0.723 nan 8.360 nan 0.000 0.454 230 S N -0.432 114.949 115.700 -0.531 0.000 2.468 230 S HA 0.020 4.490 4.470 -0.001 0.000 0.226 230 S C 2.064 176.457 174.600 -0.346 0.000 1.051 230 S CA 0.143 58.022 58.200 -0.536 0.000 0.943 230 S CB 0.094 62.723 63.200 -0.951 0.000 0.810 230 S HN 0.032 nan 8.310 nan 0.000 0.509 231 V N 1.564 121.267 119.914 -0.352 0.000 2.500 231 V HA 0.392 4.511 4.120 -0.001 0.000 0.243 231 V C 1.495 177.560 176.094 -0.048 0.000 1.039 231 V CA 0.847 63.088 62.300 -0.098 0.000 1.053 231 V CB -1.359 30.481 31.823 0.028 0.000 0.695 231 V HN 0.941 nan 8.190 nan 0.000 0.463 232 G N -0.353 108.395 108.800 -0.086 0.000 2.705 232 G HA2 0.401 4.360 3.960 -0.001 0.000 0.686 232 G HA3 0.401 4.360 3.960 -0.001 0.000 0.686 232 G C -0.617 174.273 174.900 -0.016 0.000 1.285 232 G CA -0.233 44.839 45.100 -0.047 0.000 0.800 232 G HN 1.287 nan 8.290 nan 0.000 0.611 233 A N 0.233 123.053 122.820 -0.000 0.000 2.593 233 A HA 0.835 5.155 4.320 -0.001 0.000 0.290 233 A C 0.572 178.175 177.584 0.033 0.000 1.126 233 A CA 0.752 52.809 52.037 0.034 0.000 0.695 233 A CB 1.460 20.510 19.000 0.082 0.000 1.290 233 A HN 1.030 nan 8.150 nan 0.000 0.414 234 D N -0.167 120.256 120.400 0.039 0.000 2.137 234 D HA 0.068 4.708 4.640 -0.001 0.000 0.202 234 D C 0.240 176.558 176.300 0.031 0.000 0.970 234 D CA 1.522 55.538 54.000 0.028 0.000 0.837 234 D CB 0.189 41.002 40.800 0.021 0.000 0.981 234 D HN 0.397 nan 8.370 nan 0.000 0.475 235 K N -0.210 120.214 120.400 0.040 0.000 2.427 235 K HA 0.451 4.771 4.320 -0.001 0.000 0.252 235 K C -1.509 175.117 176.600 0.043 0.000 0.931 235 K CA -0.924 55.386 56.287 0.039 0.000 0.793 235 K CB 3.244 35.764 32.500 0.032 0.000 1.211 235 K HN -0.105 nan 8.250 nan 0.000 0.426 236 V N 0.553 120.490 119.914 0.039 0.000 2.638 236 V HA 0.614 4.734 4.120 -0.001 0.000 0.306 236 V C -1.272 174.847 176.094 0.042 0.000 1.052 236 V CA -0.647 61.658 62.300 0.008 0.000 0.885 236 V CB 1.756 33.546 31.823 -0.055 0.000 0.999 236 V HN 0.699 nan 8.190 nan 0.000 0.424 237 K N 3.302 123.712 120.400 0.017 0.000 2.350 237 K HA 0.707 5.027 4.320 -0.001 0.000 0.241 237 K C -0.960 175.733 176.600 0.154 0.000 0.994 237 K CA -0.653 55.682 56.287 0.080 0.000 0.839 237 K CB 2.243 34.771 32.500 0.047 0.000 1.244 237 K HN 1.010 nan 8.250 nan 0.000 0.443 238 E N 2.415 122.745 120.200 0.218 0.000 2.272 238 E HA 0.357 4.707 4.350 -0.001 0.000 0.269 238 E C -1.176 175.531 176.600 0.179 0.000 0.877 238 E CA -0.699 55.882 56.400 0.302 0.000 0.755 238 E CB 1.329 31.262 29.700 0.389 0.000 1.192 238 E HN 0.396 nan 8.360 nan 0.000 0.422 239 I N 4.204 124.876 120.570 0.169 0.000 2.330 239 I HA 0.197 4.367 4.170 -0.001 0.000 0.289 239 I C 0.979 177.160 176.117 0.108 0.000 1.001 239 I CA -0.777 60.589 61.300 0.109 0.000 1.193 239 I CB 1.422 39.469 38.000 0.080 0.000 1.345 239 I HN 0.583 nan 8.210 nan 0.000 0.461 240 K N 3.836 124.285 120.400 0.082 0.000 2.148 240 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 240 K C 0.714 177.349 176.600 0.057 0.000 1.050 240 K CA 1.300 57.628 56.287 0.069 0.000 0.942 240 K CB 0.161 32.692 32.500 0.052 0.000 0.724 240 K HN 0.601 nan 8.250 nan 0.000 0.446 241 E N 0.219 120.448 120.200 0.048 0.000 2.548 241 E HA 0.162 4.511 4.350 -0.001 0.000 0.206 241 E C -0.678 175.942 176.600 0.033 0.000 1.005 241 E CA -0.429 55.993 56.400 0.037 0.000 0.951 241 E CB 1.023 30.740 29.700 0.028 0.000 1.035 241 E HN 0.167 nan 8.360 nan 0.000 0.470 242 A N 2.531 125.377 122.820 0.043 0.000 2.454 242 A HA 0.125 4.445 4.320 -0.001 0.000 0.260 242 A C 0.187 177.791 177.584 0.032 0.000 1.106 242 A CA -0.525 51.531 52.037 0.030 0.000 0.780 242 A CB 0.144 19.173 19.000 0.047 0.000 1.044 242 A HN 0.150 nan 8.150 nan 0.000 0.498 243 D N 2.419 122.817 120.400 -0.004 0.000 2.403 243 D HA 0.389 5.028 4.640 -0.001 0.000 0.278 243 D C 1.258 177.541 176.300 -0.027 0.000 1.230 243 D CA 0.106 54.096 54.000 -0.016 0.000 1.062 243 D CB -0.029 40.740 40.800 -0.052 0.000 1.119 243 D HN 0.387 nan 8.370 nan 0.000 0.557 244 A N -1.211 121.573 122.820 -0.060 0.000 2.125 244 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 244 A C 1.164 178.677 177.584 -0.117 0.000 1.156 244 A CA 0.958 52.972 52.037 -0.039 0.000 0.671 244 A CB -0.586 18.374 19.000 -0.067 0.000 0.794 244 A HN 0.392 nan 8.150 nan 0.000 0.459 245 M N 0.089 119.529 119.600 -0.267 0.000 2.999 245 M HA 0.244 4.724 4.480 -0.001 0.000 0.206 245 M C 1.296 177.435 176.300 -0.267 0.000 1.111 245 M CA -0.360 54.705 55.300 -0.391 0.000 0.946 245 M CB -0.206 32.005 32.600 -0.648 0.000 1.330 245 M HN 0.252 nan 8.290 nan 0.000 0.533 246 G N 2.279 110.966 108.800 -0.189 0.000 2.448 246 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.218 246 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.218 246 G C 1.386 176.219 174.900 -0.113 0.000 1.135 246 G CA 0.292 45.332 45.100 -0.101 0.000 0.784 246 G HN 0.596 nan 8.290 nan 0.000 0.543 247 M N -0.082 119.408 119.600 -0.183 0.000 2.549 247 M HA 0.243 4.722 4.480 -0.001 0.000 0.260 247 M C 1.618 177.813 176.300 -0.175 0.000 1.076 247 M CA 1.270 56.482 55.300 -0.147 0.000 1.090 247 M CB -0.872 31.627 32.600 -0.168 0.000 1.418 247 M HN 0.242 nan 8.290 nan 0.000 0.486 248 L N 0.112 121.225 121.223 -0.183 0.000 2.577 248 L HA 0.106 4.445 4.340 -0.001 0.000 0.225 248 L C 2.431 179.264 176.870 -0.062 0.000 1.053 248 L CA 0.721 55.489 54.840 -0.120 0.000 0.866 248 L CB -0.181 41.858 42.059 -0.034 0.000 1.132 248 L HN 0.383 nan 8.230 nan 0.000 0.486 249 S N -1.452 114.209 115.700 -0.065 0.000 2.439 249 S HA 0.038 4.507 4.470 -0.001 0.000 0.224 249 S C 1.229 175.814 174.600 -0.026 0.000 1.029 249 S CA 0.223 58.406 58.200 -0.028 0.000 0.946 249 S CB 0.137 63.322 63.200 -0.026 0.000 0.797 249 S HN 0.259 nan 8.310 nan 0.000 0.504 250 Q N 0.768 120.545 119.800 -0.039 0.000 2.333 250 Q HA 0.302 4.642 4.340 -0.001 0.000 0.365 250 Q C -2.231 173.748 176.000 -0.035 0.000 0.882 250 Q CA -1.435 54.352 55.803 -0.026 0.000 1.124 250 Q CB 1.295 30.028 28.738 -0.009 0.000 1.345 250 Q HN 0.393 nan 8.270 nan 0.000 0.409 251 P HA -0.136 nan 4.420 nan 0.000 0.217 251 P C 1.121 178.394 177.300 -0.046 0.000 1.150 251 P CA 1.035 64.102 63.100 -0.055 0.000 0.832 251 P CB 0.326 31.977 31.700 -0.083 0.000 0.787 252 R N -0.229 120.249 120.500 -0.037 0.000 2.092 252 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 252 R C 2.273 178.557 176.300 -0.027 0.000 1.119 252 R CA 0.964 57.045 56.100 -0.031 0.000 0.970 252 R CB -0.344 29.945 30.300 -0.020 0.000 0.864 252 R HN 0.242 nan 8.270 nan 0.000 0.440 253 E N 0.426 120.614 120.200 -0.019 0.000 2.072 253 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 253 E C 2.212 178.800 176.600 -0.020 0.000 0.982 253 E CA 0.863 57.257 56.400 -0.010 0.000 0.803 253 E CB -0.210 29.493 29.700 0.005 0.000 0.755 253 E HN 0.101 nan 8.360 nan 0.000 0.453 254 V N 1.320 121.217 119.914 -0.027 0.000 2.332 254 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 254 V C 2.669 178.712 176.094 -0.085 0.000 1.055 254 V CA 1.829 64.105 62.300 -0.041 0.000 1.038 254 V CB -0.739 31.071 31.823 -0.021 0.000 0.651 254 V HN 0.397 nan 8.190 nan 0.000 0.450 255 C N 0.431 119.675 119.300 -0.094 0.000 2.432 255 C HA -0.147 4.312 4.460 -0.001 0.000 0.277 255 C C 2.953 177.878 174.990 -0.109 0.000 1.249 255 C CA 1.147 60.082 59.018 -0.138 0.000 1.725 255 C CB -0.996 26.681 27.740 -0.104 0.000 2.028 255 C HN 0.489 nan 8.230 nan 0.000 0.477 256 K N 0.411 120.776 120.400 -0.058 0.000 2.009 256 K HA -0.158 4.161 4.320 -0.001 0.000 0.210 256 K C 2.076 178.656 176.600 -0.033 0.000 1.049 256 K CA 1.916 58.184 56.287 -0.032 0.000 0.929 256 K CB -1.440 31.053 32.500 -0.011 0.000 0.714 256 K HN 0.639 nan 8.250 nan 0.000 0.440 257 C N 0.940 120.221 119.300 -0.033 0.000 2.413 257 C HA -0.120 4.340 4.460 -0.001 0.000 0.276 257 C C 2.797 177.761 174.990 -0.043 0.000 1.236 257 C CA 0.390 59.394 59.018 -0.024 0.000 1.735 257 C CB -0.926 26.803 27.740 -0.019 0.000 2.031 257 C HN 0.380 nan 8.230 nan 0.000 0.474 258 L N 0.267 121.434 121.223 -0.094 0.000 2.093 258 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 258 L C 2.261 179.083 176.870 -0.079 0.000 1.085 258 L CA 1.676 56.436 54.840 -0.133 0.000 0.755 258 L CB -0.636 41.231 42.059 -0.320 0.000 0.904 258 L HN 0.316 nan 8.230 nan 0.000 0.435 259 L N -1.155 120.014 121.223 -0.090 0.000 2.056 259 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 259 L C 2.186 179.069 176.870 0.021 0.000 1.078 259 L CA 1.018 55.850 54.840 -0.012 0.000 0.749 259 L CB -0.760 41.299 42.059 -0.001 0.000 0.901 259 L HN 0.218 nan 8.230 nan 0.000 0.433 260 D N 0.587 120.992 120.400 0.008 0.000 2.092 260 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 260 D C 2.241 178.552 176.300 0.018 0.000 0.994 260 D CA 1.391 55.400 54.000 0.016 0.000 0.828 260 D CB -0.204 40.604 40.800 0.014 0.000 0.963 260 D HN 0.245 nan 8.370 nan 0.000 0.450 261 I N 0.874 121.452 120.570 0.014 0.000 2.208 261 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 261 I C 2.152 178.279 176.117 0.017 0.000 1.097 261 I CA 1.473 62.782 61.300 0.015 0.000 1.363 261 I CB -0.232 37.774 38.000 0.009 0.000 1.051 261 I HN 0.014 nan 8.210 nan 0.000 0.413 262 S N -1.506 114.215 115.700 0.035 0.000 2.558 262 S HA 0.094 4.564 4.470 -0.001 0.000 0.217 262 S C 0.542 175.138 174.600 -0.007 0.000 0.975 262 S CA -0.292 57.916 58.200 0.013 0.000 0.912 262 S CB -0.170 63.067 63.200 0.061 0.000 0.776 262 S HN 0.216 nan 8.310 nan 0.000 0.526 263 D N 0.000 120.408 120.400 0.014 0.000 6.856 263 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 263 D CA 0.000 54.011 54.000 0.018 0.000 0.868 263 D CB 0.000 40.823 40.800 0.039 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683