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 2z84_1_A DATA FIRST_RESID 7 DATA SEQUENCE STLELLKDVH LGLPVPCHDP ARLALLSGHY LYYHYGCDGL DDRGWGCGYR DATA SEQUENCE TLQTLCSWPG GQSSGVPGLP ALQGALEAMG DKPPGFRGSR NWIGCVEASL DATA SEQUENCE CLEHFGGPQG RLCHLPRGVG LRGEEERLYS HFTTGGGPVM VGGDADAQSK DATA SEQUENCE ALLGICEGPG SEVYVLILDP HYWGTPKNRC ELQAAGWVGW QKVKSVFDSN DATA SEQUENCE SFYNLCFTRL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.590 174.600 -0.016 0.000 1.055 7 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 7 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 8 T N 0.768 115.309 114.554 -0.022 0.000 2.893 8 T HA 0.754 5.104 4.350 -0.000 0.000 0.291 8 T C -0.909 173.769 174.700 -0.037 0.000 1.028 8 T CA -0.643 61.442 62.100 -0.024 0.000 0.995 8 T CB 2.014 70.868 68.868 -0.023 0.000 1.051 8 T HN 0.088 nan 8.240 nan 0.000 0.470 9 L N 2.041 123.240 121.223 -0.040 0.000 2.456 9 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 9 L C 0.272 177.089 176.870 -0.088 0.000 1.124 9 L CA 0.126 54.926 54.840 -0.067 0.000 0.880 9 L CB -0.016 42.005 42.059 -0.063 0.000 1.192 9 L HN 0.823 nan 8.230 nan 0.000 0.463 10 E N 4.843 124.986 120.200 -0.095 0.000 2.026 10 E HA 0.345 4.695 4.350 -0.000 0.000 0.253 10 E C -1.054 175.476 176.600 -0.118 0.000 1.056 10 E CA 0.013 56.357 56.400 -0.093 0.000 0.927 10 E CB 0.002 29.657 29.700 -0.074 0.000 1.172 10 E HN 0.599 nan 8.360 nan 0.000 0.445 11 L N 3.082 124.215 121.223 -0.150 0.000 2.375 11 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 11 L C 0.182 176.988 176.870 -0.106 0.000 1.058 11 L CA -1.120 53.617 54.840 -0.170 0.000 0.803 11 L CB 0.894 42.755 42.059 -0.330 0.000 1.212 11 L HN 0.286 nan 8.230 nan 0.000 0.451 12 L N 1.954 123.142 121.223 -0.058 0.000 2.380 12 L HA 0.270 4.610 4.340 -0.000 0.000 0.273 12 L C 0.136 176.968 176.870 -0.065 0.000 1.138 12 L CA 0.032 54.838 54.840 -0.056 0.000 0.832 12 L CB 0.508 42.536 42.059 -0.052 0.000 1.124 12 L HN 0.529 nan 8.230 nan 0.000 0.454 13 K N 2.221 122.551 120.400 -0.117 0.000 2.164 13 K HA 0.170 4.490 4.320 -0.000 0.000 0.258 13 K C -0.716 175.723 176.600 -0.268 0.000 0.951 13 K CA -0.614 55.561 56.287 -0.187 0.000 0.844 13 K CB 1.054 33.470 32.500 -0.140 0.000 1.099 13 K HN 0.556 nan 8.250 nan 0.000 0.435 14 D N 2.317 122.389 120.400 -0.548 0.000 2.697 14 D HA -0.137 4.503 4.640 -0.000 0.000 0.235 14 D C 0.933 177.100 176.300 -0.223 0.000 1.167 14 D CA 1.090 54.830 54.000 -0.432 0.000 0.656 14 D CB -1.429 39.276 40.800 -0.158 0.000 1.025 14 D HN 0.430 nan 8.370 nan 0.000 0.419 15 V N -1.748 118.113 119.914 -0.089 0.000 3.141 15 V HA -0.183 3.937 4.120 -0.000 0.000 0.265 15 V C 1.986 178.075 176.094 -0.009 0.000 1.126 15 V CA 1.875 64.141 62.300 -0.056 0.000 1.141 15 V CB -0.815 30.952 31.823 -0.093 0.000 0.743 15 V HN 0.594 nan 8.190 nan 0.000 0.492 16 H N -0.405 118.687 119.070 0.036 0.000 2.547 16 H HA 0.335 4.891 4.556 -0.000 0.000 0.272 16 H C 0.813 176.136 175.328 -0.008 0.000 0.989 16 H CA -0.094 55.943 56.048 -0.017 0.000 1.214 16 H CB -0.574 29.161 29.762 -0.045 0.000 1.389 16 H HN 0.435 nan 8.280 nan 0.000 0.577 17 L N 1.413 122.335 121.223 -0.502 0.000 2.455 17 L HA 0.180 4.519 4.340 -0.000 0.000 0.272 17 L C 1.354 178.145 176.870 -0.131 0.000 1.174 17 L CA 0.886 55.523 54.840 -0.339 0.000 0.869 17 L CB 0.831 42.709 42.059 -0.302 0.000 1.130 17 L HN 0.817 nan 8.230 nan 0.000 0.474 18 G N 2.789 111.553 108.800 -0.059 0.000 2.232 18 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 18 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 18 G C 0.162 175.074 174.900 0.020 0.000 0.996 18 G CA -0.534 44.555 45.100 -0.019 0.000 0.626 18 G HN 0.411 nan 8.290 nan 0.000 0.509 19 L N 3.298 124.552 121.223 0.051 0.000 2.490 19 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 19 L C -0.856 176.101 176.870 0.144 0.000 1.201 19 L CA -1.289 53.618 54.840 0.111 0.000 0.869 19 L CB 0.358 42.514 42.059 0.161 0.000 1.123 19 L HN 0.130 nan 8.230 nan 0.000 0.484 20 P HA 0.033 nan 4.420 nan 0.000 0.275 20 P C -0.363 176.933 177.300 -0.006 0.000 1.228 20 P CA -0.334 62.782 63.100 0.027 0.000 0.786 20 P CB 1.202 32.886 31.700 -0.027 0.000 0.927 21 V N 4.731 124.561 119.914 -0.140 0.000 2.788 21 V HA -0.009 4.111 4.120 -0.000 0.000 0.307 21 V C -1.093 174.668 176.094 -0.555 0.000 1.069 21 V CA -0.739 61.303 62.300 -0.432 0.000 1.173 21 V CB 0.219 31.840 31.823 -0.337 0.000 0.925 21 V HN 0.595 nan 8.190 nan 0.000 0.492 22 P HA 0.121 nan 4.420 nan 0.000 0.245 22 P C 0.140 176.974 177.300 -0.776 0.000 1.212 22 P CA 0.145 62.756 63.100 -0.815 0.000 0.774 22 P CB -0.020 30.987 31.700 -1.155 0.000 0.999 23 C N -0.267 118.638 119.300 -0.659 0.000 2.454 23 C HA 0.359 4.819 4.460 -0.000 0.000 0.336 23 C C 2.207 177.006 174.990 -0.319 0.000 1.189 23 C CA -0.526 58.250 59.018 -0.404 0.000 1.877 23 C CB 0.717 28.286 27.740 -0.284 0.000 2.348 23 C HN 0.305 nan 8.230 nan 0.000 0.508 24 H N 0.556 119.551 119.070 -0.126 0.000 2.299 24 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 24 H C 0.072 175.353 175.328 -0.079 0.000 1.078 24 H CA 1.656 57.653 56.048 -0.086 0.000 1.323 24 H CB 0.220 29.949 29.762 -0.054 0.000 1.381 24 H HN 0.600 nan 8.280 nan 0.000 0.498 25 D N 0.917 121.352 120.400 0.059 0.000 2.375 25 D HA 0.179 4.819 4.640 -0.000 0.000 0.259 25 D C -2.632 173.658 176.300 -0.017 0.000 1.235 25 D CA -2.050 51.956 54.000 0.010 0.000 0.924 25 D CB 1.189 42.002 40.800 0.021 0.000 1.143 25 D HN 0.028 nan 8.370 nan 0.000 0.529 26 P HA 0.207 nan 4.420 nan 0.000 0.276 26 P C 0.272 177.560 177.300 -0.019 0.000 1.235 26 P CA -0.309 62.757 63.100 -0.056 0.000 0.772 26 P CB 1.781 33.411 31.700 -0.116 0.000 0.871 27 A N 4.862 127.683 122.820 0.001 0.000 2.016 27 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 27 A C 0.948 178.520 177.584 -0.021 0.000 1.162 27 A CA 0.916 52.949 52.037 -0.006 0.000 0.662 27 A CB -0.126 18.873 19.000 -0.002 0.000 0.812 27 A HN 0.580 nan 8.150 nan 0.000 0.450 28 R N -1.447 119.055 120.500 0.003 0.000 2.643 28 R HA 0.624 4.964 4.340 -0.000 0.000 0.269 28 R C -1.880 174.508 176.300 0.148 0.000 1.037 28 R CA -0.639 55.459 56.100 -0.004 0.000 0.894 28 R CB 1.900 32.062 30.300 -0.229 0.000 1.238 28 R HN 0.164 nan 8.270 nan 0.000 0.459 29 L N 1.382 122.721 121.223 0.194 0.000 2.565 29 L HA 0.775 5.115 4.340 -0.000 0.000 0.261 29 L C -1.869 175.169 176.870 0.279 0.000 0.932 29 L CA -0.182 54.796 54.840 0.230 0.000 0.878 29 L CB 2.112 44.225 42.059 0.090 0.000 1.333 29 L HN 0.893 nan 8.230 nan 0.000 0.409 30 A N 5.020 128.033 122.820 0.321 0.000 2.408 30 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 30 A C -1.950 175.676 177.584 0.070 0.000 1.040 30 A CA -0.398 51.799 52.037 0.266 0.000 0.707 30 A CB 1.734 20.996 19.000 0.436 0.000 1.235 30 A HN 0.486 nan 8.150 nan 0.000 0.418 31 L N 2.397 123.614 121.223 -0.009 0.000 2.333 31 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 31 L C -0.214 176.513 176.870 -0.238 0.000 1.010 31 L CA -0.819 53.881 54.840 -0.232 0.000 0.818 31 L CB 1.743 43.789 42.059 -0.022 0.000 1.306 31 L HN 0.722 nan 8.230 nan 0.000 0.430 32 L N 0.157 121.118 121.223 -0.437 0.000 2.467 32 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 32 L C 0.489 177.428 176.870 0.114 0.000 1.205 32 L CA -0.388 54.424 54.840 -0.045 0.000 0.828 32 L CB -0.789 41.250 42.059 -0.034 0.000 1.101 32 L HN 0.698 nan 8.230 nan 0.000 0.479 33 S N -0.249 115.593 115.700 0.236 0.000 2.713 33 S HA 0.914 5.384 4.470 -0.000 0.000 0.283 33 S C 0.441 175.234 174.600 0.323 0.000 1.161 33 S CA -0.058 58.267 58.200 0.207 0.000 0.999 33 S CB 0.948 64.247 63.200 0.166 0.000 1.039 33 S HN 2.170 nan 8.310 nan 0.000 0.548 34 G N 0.418 109.235 108.800 0.028 0.000 2.741 34 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.222 34 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.222 34 G C -0.979 173.799 174.900 -0.203 0.000 1.364 34 G CA -0.430 44.576 45.100 -0.157 0.000 0.866 34 G HN 1.074 nan 8.290 nan 0.000 0.555 35 H N -0.994 118.203 119.070 0.212 0.000 2.747 35 H HA 0.686 5.242 4.556 -0.000 0.000 0.371 35 H C -0.322 175.250 175.328 0.406 0.000 1.161 35 H CA 0.375 56.562 56.048 0.232 0.000 1.167 35 H CB 2.051 31.844 29.762 0.053 0.000 1.732 35 H HN 0.971 nan 8.280 nan 0.000 0.544 36 Y N -0.796 119.744 120.300 0.400 0.000 2.638 36 Y HA 0.626 5.176 4.550 -0.000 0.000 0.335 36 Y C -1.943 174.120 175.900 0.272 0.000 1.155 36 Y CA -1.224 57.092 58.100 0.359 0.000 1.046 36 Y CB 1.132 39.811 38.460 0.365 0.000 1.303 36 Y HN 0.374 nan 8.280 nan 0.000 0.460 37 L N 2.067 123.507 121.223 0.362 0.000 2.334 37 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 37 L C -1.158 175.964 176.870 0.420 0.000 1.013 37 L CA -1.165 53.802 54.840 0.212 0.000 0.816 37 L CB 2.186 44.310 42.059 0.110 0.000 1.278 37 L HN 0.838 nan 8.230 nan 0.000 0.431 38 Y N 1.987 122.357 120.300 0.116 0.000 2.556 38 Y HA 0.282 4.832 4.550 -0.000 0.000 0.352 38 Y C -0.813 175.128 175.900 0.069 0.000 1.006 38 Y CA -0.431 57.770 58.100 0.168 0.000 1.277 38 Y CB 0.048 38.564 38.460 0.093 0.000 1.136 38 Y HN 0.333 nan 8.280 nan 0.000 0.523 39 Y N 5.122 125.309 120.300 -0.188 0.000 2.310 39 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 39 Y C 0.079 175.665 175.900 -0.524 0.000 1.151 39 Y CA 0.080 57.989 58.100 -0.318 0.000 1.195 39 Y CB 0.866 39.242 38.460 -0.140 0.000 1.210 39 Y HN 0.718 nan 8.280 nan 0.000 0.483 40 H N -1.845 117.021 119.070 -0.341 0.000 2.981 40 H HA 0.381 4.937 4.556 -0.000 0.000 0.327 40 H C -1.820 173.488 175.328 -0.034 0.000 1.342 40 H CA -1.471 54.380 56.048 -0.329 0.000 1.123 40 H CB 0.210 29.635 29.762 -0.561 0.000 1.851 40 H HN 0.358 nan 8.280 nan 0.000 0.531 41 Y N 1.176 121.539 120.300 0.106 0.000 2.944 41 Y HA 0.204 4.754 4.550 -0.000 0.000 0.340 41 Y C 1.981 177.971 175.900 0.149 0.000 1.275 41 Y CA 2.005 60.180 58.100 0.125 0.000 1.590 41 Y CB -0.370 38.248 38.460 0.264 0.000 1.218 41 Y HN 1.141 nan 8.280 nan 0.000 0.576 42 G N 1.272 110.215 108.800 0.239 0.000 2.166 42 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.260 42 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.260 42 G C 1.178 175.956 174.900 -0.204 0.000 0.986 42 G CA 0.570 45.716 45.100 0.077 0.000 0.683 42 G HN 1.168 nan 8.290 nan 0.000 0.527 43 C N -0.628 118.440 119.300 -0.386 0.000 2.437 43 C HA 0.315 4.775 4.460 -0.000 0.000 0.283 43 C C 1.715 176.533 174.990 -0.287 0.000 1.424 43 C CA 1.242 59.919 59.018 -0.570 0.000 1.782 43 C CB -0.420 26.706 27.740 -1.023 0.000 1.833 43 C HN 0.607 nan 8.230 nan 0.000 0.532 44 D N -1.268 119.030 120.400 -0.169 0.000 2.479 44 D HA 0.356 4.996 4.640 -0.000 0.000 0.218 44 D C 1.517 177.778 176.300 -0.064 0.000 1.177 44 D CA 0.475 54.420 54.000 -0.092 0.000 0.830 44 D CB -0.266 40.519 40.800 -0.026 0.000 1.014 44 D HN 0.689 nan 8.370 nan 0.000 0.503 45 G N 0.488 109.242 108.800 -0.077 0.000 2.213 45 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 45 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 45 G C -0.089 174.820 174.900 0.014 0.000 0.991 45 G CA 0.050 45.126 45.100 -0.040 0.000 0.629 45 G HN 0.453 nan 8.290 nan 0.000 0.517 46 L N 1.996 123.230 121.223 0.017 0.000 2.281 46 L HA 0.550 4.890 4.340 -0.000 0.000 0.285 46 L C -0.258 176.664 176.870 0.087 0.000 1.074 46 L CA -0.714 54.154 54.840 0.047 0.000 0.817 46 L CB 0.910 42.979 42.059 0.017 0.000 1.168 46 L HN 0.124 nan 8.230 nan 0.000 0.434 47 D N 4.002 124.484 120.400 0.137 0.000 2.435 47 D HA 0.014 4.654 4.640 -0.000 0.000 0.230 47 D C 0.139 176.403 176.300 -0.059 0.000 1.215 47 D CA -0.172 53.907 54.000 0.132 0.000 0.947 47 D CB 0.613 41.488 40.800 0.125 0.000 1.048 47 D HN 0.554 nan 8.370 nan 0.000 0.512 48 D N 2.509 122.717 120.400 -0.321 0.000 2.424 48 D HA 0.008 4.647 4.640 -0.000 0.000 0.220 48 D C 0.207 175.765 176.300 -1.237 0.000 1.150 48 D CA -0.480 52.919 54.000 -1.001 0.000 0.831 48 D CB -0.152 39.913 40.800 -1.226 0.000 0.981 48 D HN 0.227 nan 8.370 nan 0.000 0.500 49 R N 0.311 120.166 120.500 -1.074 0.000 2.537 49 R HA 0.293 4.633 4.340 -0.000 0.000 0.281 49 R C 1.361 177.183 176.300 -0.797 0.000 0.988 49 R CA 1.292 56.495 56.100 -1.495 0.000 1.077 49 R CB 0.162 29.781 30.300 -1.136 0.000 0.932 49 R HN 0.352 nan 8.270 nan 0.000 0.409 50 G N 2.591 111.015 108.800 -0.627 0.000 2.241 50 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 50 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 50 G C 0.350 175.347 174.900 0.162 0.000 0.998 50 G CA 0.285 45.332 45.100 -0.089 0.000 0.621 50 G HN 0.851 nan 8.290 nan 0.000 0.519 51 W N -1.092 120.243 121.300 0.058 0.000 2.120 51 W HA 0.452 5.112 4.660 -0.000 0.000 0.227 51 W C 1.230 177.973 176.519 0.374 0.000 0.910 51 W CA 0.685 58.157 57.345 0.213 0.000 1.111 51 W CB -0.336 29.226 29.460 0.170 0.000 0.887 51 W HN 0.585 nan 8.180 nan 0.000 0.598 52 G N 2.026 110.673 108.800 -0.255 0.000 3.042 52 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 52 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 52 G C 1.321 176.390 174.900 0.283 0.000 1.166 52 G CA 1.173 46.207 45.100 -0.109 0.000 0.767 52 G HN 0.328 nan 8.290 nan 0.000 0.546 53 C N -0.402 119.059 119.300 0.269 0.000 2.422 53 C HA 0.146 4.606 4.460 -0.000 0.000 0.279 53 C C 2.913 178.008 174.990 0.174 0.000 1.305 53 C CA 0.771 59.880 59.018 0.151 0.000 1.757 53 C CB -0.994 26.851 27.740 0.174 0.000 1.962 53 C HN 0.288 nan 8.230 nan 0.000 0.499 54 G N -0.393 108.531 108.800 0.207 0.000 2.418 54 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 54 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 54 G C 1.272 176.198 174.900 0.043 0.000 1.158 54 G CA 1.099 46.264 45.100 0.109 0.000 0.771 54 G HN 0.660 nan 8.290 nan 0.000 0.545 55 Y N 0.803 121.178 120.300 0.124 0.000 2.224 55 Y HA -0.037 4.513 4.550 -0.000 0.000 0.289 55 Y C 3.037 178.926 175.900 -0.018 0.000 1.146 55 Y CA 1.123 59.258 58.100 0.059 0.000 1.182 55 Y CB -0.056 38.439 38.460 0.059 0.000 0.983 55 Y HN -0.037 nan 8.280 nan 0.000 0.524 56 R N -0.348 120.249 120.500 0.163 0.000 2.075 56 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 56 R C 2.168 178.495 176.300 0.046 0.000 1.126 56 R CA 1.562 57.702 56.100 0.067 0.000 0.963 56 R CB -1.544 28.786 30.300 0.050 0.000 0.858 56 R HN 0.275 nan 8.270 nan 0.000 0.435 57 T N 2.516 117.107 114.554 0.061 0.000 2.746 57 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 57 T C 1.830 176.542 174.700 0.020 0.000 1.039 57 T CA 1.208 63.339 62.100 0.050 0.000 1.142 57 T CB -0.289 68.606 68.868 0.045 0.000 0.866 57 T HN 0.073 nan 8.240 nan 0.000 0.444 58 L N 1.313 122.542 121.223 0.009 0.000 2.046 58 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 58 L C 2.376 179.205 176.870 -0.070 0.000 1.077 58 L CA 1.760 56.596 54.840 -0.007 0.000 0.747 58 L CB -0.845 41.219 42.059 0.009 0.000 0.896 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 Q N -1.200 118.485 119.800 -0.192 0.000 2.096 59 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 59 Q C 2.044 177.828 176.000 -0.360 0.000 0.982 59 Q CA 2.225 57.715 55.803 -0.522 0.000 0.850 59 Q CB -0.366 27.689 28.738 -1.138 0.000 0.901 59 Q HN 0.552 nan 8.270 nan 0.000 0.422 60 T N 1.166 115.692 114.554 -0.047 0.000 2.684 60 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 60 T C 1.706 176.530 174.700 0.207 0.000 1.036 60 T CA 1.035 63.283 62.100 0.246 0.000 1.148 60 T CB -0.172 68.856 68.868 0.268 0.000 0.863 60 T HN 0.052 nan 8.240 nan 0.000 0.436 61 L N 0.701 121.986 121.223 0.104 0.000 2.042 61 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 61 L C 2.774 179.773 176.870 0.215 0.000 1.076 61 L CA 1.351 56.267 54.840 0.126 0.000 0.749 61 L CB -1.122 40.973 42.059 0.059 0.000 0.893 61 L HN 0.377 nan 8.230 nan 0.000 0.432 62 C N -0.939 118.436 119.300 0.125 0.000 2.419 62 C HA -0.110 4.350 4.460 -0.000 0.000 0.281 62 C C 3.008 178.105 174.990 0.179 0.000 1.336 62 C CA 0.969 60.060 59.018 0.120 0.000 1.770 62 C CB -1.228 26.506 27.740 -0.011 0.000 1.929 62 C HN 0.720 nan 8.230 nan 0.000 0.509 63 S N -1.889 113.953 115.700 0.238 0.000 2.522 63 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 63 S C 0.167 174.976 174.600 0.349 0.000 0.986 63 S CA -0.017 58.364 58.200 0.302 0.000 0.929 63 S CB -0.262 63.189 63.200 0.418 0.000 0.769 63 S HN 0.736 nan 8.310 nan 0.000 0.529 64 W N 3.153 124.570 121.300 0.194 0.000 2.438 64 W HA 0.537 5.197 4.660 -0.000 0.000 0.324 64 W C -2.347 174.262 176.519 0.150 0.000 1.119 64 W CA -2.145 55.321 57.345 0.201 0.000 1.221 64 W CB 1.669 31.251 29.460 0.204 0.000 1.253 64 W HN -0.094 nan 8.180 nan 0.000 0.555 65 P HA 0.149 nan 4.420 nan 0.000 0.261 65 P C 1.042 178.172 177.300 -0.282 0.000 1.268 65 P CA 0.588 62.994 63.100 -1.156 0.000 0.833 65 P CB 0.635 31.431 31.700 -1.507 0.000 1.231 66 G N 0.569 109.309 108.800 -0.100 0.000 2.511 66 G HA2 0.126 4.086 3.960 -0.000 0.000 0.217 66 G HA3 0.126 4.086 3.960 -0.000 0.000 0.217 66 G C 1.164 176.106 174.900 0.069 0.000 1.133 66 G CA 0.452 45.557 45.100 0.009 0.000 0.792 66 G HN 0.424 nan 8.290 nan 0.000 0.539 67 G N -0.587 108.298 108.800 0.142 0.000 2.272 67 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.280 67 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.280 67 G C -0.063 174.880 174.900 0.072 0.000 1.067 67 G CA 0.382 45.566 45.100 0.139 0.000 0.902 67 G HN 0.631 nan 8.290 nan 0.000 0.500 68 Q N -0.851 119.007 119.800 0.096 0.000 2.365 68 Q HA 0.624 4.964 4.340 -0.000 0.000 0.269 68 Q C 1.107 177.178 176.000 0.118 0.000 1.061 68 Q CA -0.221 55.624 55.803 0.070 0.000 0.816 68 Q CB 1.743 30.508 28.738 0.044 0.000 1.325 68 Q HN 0.460 nan 8.270 nan 0.000 0.446 69 S N -0.949 114.811 115.700 0.099 0.000 2.503 69 S HA -0.076 4.394 4.470 -0.000 0.000 0.215 69 S C 1.658 176.322 174.600 0.106 0.000 1.003 69 S CA 0.525 58.819 58.200 0.155 0.000 0.910 69 S CB 0.053 63.322 63.200 0.116 0.000 0.790 69 S HN 0.621 nan 8.310 nan 0.000 0.514 70 S N 2.122 117.861 115.700 0.065 0.000 2.383 70 S HA 0.000 4.470 4.470 -0.000 0.000 0.229 70 S C 1.793 176.421 174.600 0.047 0.000 1.030 70 S CA 1.171 59.398 58.200 0.046 0.000 1.002 70 S CB -1.238 61.981 63.200 0.032 0.000 0.829 70 S HN 0.660 nan 8.310 nan 0.000 0.467 71 G N 0.697 109.527 108.800 0.051 0.000 3.284 71 G HA2 0.435 4.395 3.960 -0.000 0.000 0.236 71 G HA3 0.435 4.395 3.960 -0.000 0.000 0.236 71 G C -0.045 174.863 174.900 0.013 0.000 1.158 71 G CA -0.315 44.813 45.100 0.046 0.000 0.774 71 G HN 0.395 nan 8.290 nan 0.000 0.545 72 V N 3.129 123.045 119.914 0.004 0.000 2.432 72 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 72 V C -1.632 174.369 176.094 -0.155 0.000 1.046 72 V CA -1.603 60.649 62.300 -0.081 0.000 0.945 72 V CB 1.262 33.058 31.823 -0.045 0.000 0.992 72 V HN 0.136 nan 8.190 nan 0.000 0.471 73 P HA 0.227 nan 4.420 nan 0.000 0.271 73 P C 0.334 177.506 177.300 -0.213 0.000 1.218 73 P CA 0.088 62.975 63.100 -0.356 0.000 0.780 73 P CB 0.702 31.875 31.700 -0.879 0.000 0.901 74 G N 1.084 109.822 108.800 -0.103 0.000 2.651 74 G HA2 0.181 4.140 3.960 -0.000 0.000 0.260 74 G HA3 0.181 4.140 3.960 -0.000 0.000 0.260 74 G C 0.875 175.748 174.900 -0.045 0.000 1.216 74 G CA -0.546 44.521 45.100 -0.055 0.000 0.913 74 G HN 0.344 nan 8.290 nan 0.000 0.535 75 L N 1.257 122.448 121.223 -0.054 0.000 2.012 75 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 75 L C 0.216 177.062 176.870 -0.039 0.000 1.073 75 L CA 2.087 56.862 54.840 -0.109 0.000 0.748 75 L CB -1.086 40.813 42.059 -0.266 0.000 0.891 75 L HN 0.383 nan 8.230 nan 0.000 0.431 76 P HA -0.166 nan 4.420 nan 0.000 0.215 76 P C 1.550 178.908 177.300 0.096 0.000 1.153 76 P CA 1.833 64.952 63.100 0.032 0.000 0.853 76 P CB -0.063 31.653 31.700 0.027 0.000 0.788 77 A N -0.709 122.172 122.820 0.102 0.000 1.902 77 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 77 A C 2.041 179.807 177.584 0.303 0.000 1.181 77 A CA 1.443 53.594 52.037 0.191 0.000 0.623 77 A CB -1.627 17.459 19.000 0.144 0.000 0.818 77 A HN 0.047 nan 8.150 nan 0.000 0.443 78 L N -0.029 121.325 121.223 0.219 0.000 1.989 78 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 78 L C 2.703 179.804 176.870 0.386 0.000 1.071 78 L CA 2.144 57.184 54.840 0.333 0.000 0.749 78 L CB -1.536 40.730 42.059 0.346 0.000 0.890 78 L HN 0.516 nan 8.230 nan 0.000 0.431 79 Q N -1.142 118.890 119.800 0.386 0.000 2.084 79 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 79 Q C 2.156 178.367 176.000 0.350 0.000 0.978 79 Q CA 1.425 57.517 55.803 0.482 0.000 0.844 79 Q CB -0.513 28.383 28.738 0.263 0.000 0.898 79 Q HN 0.631 nan 8.270 nan 0.000 0.426 80 G N 0.819 109.754 108.800 0.225 0.000 2.418 80 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 80 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 80 G C 1.511 176.455 174.900 0.073 0.000 1.158 80 G CA 0.870 46.059 45.100 0.149 0.000 0.771 80 G HN 0.421 nan 8.290 nan 0.000 0.545 81 A N 0.606 123.458 122.820 0.053 0.000 1.908 81 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 81 A C 2.436 179.867 177.584 -0.255 0.000 1.181 81 A CA 1.356 53.221 52.037 -0.286 0.000 0.627 81 A CB -0.420 18.351 19.000 -0.381 0.000 0.818 81 A HN 0.361 nan 8.150 nan 0.000 0.445 82 L N -0.819 120.357 121.223 -0.079 0.000 2.093 82 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 82 L C 2.631 179.409 176.870 -0.153 0.000 1.085 82 L CA 1.440 56.196 54.840 -0.140 0.000 0.755 82 L CB -0.537 41.414 42.059 -0.180 0.000 0.904 82 L HN 0.470 nan 8.230 nan 0.000 0.435 83 E N 0.173 120.339 120.200 -0.057 0.000 2.051 83 E HA -0.244 4.105 4.350 -0.000 0.000 0.192 83 E C 2.312 178.883 176.600 -0.049 0.000 0.991 83 E CA 1.276 57.657 56.400 -0.032 0.000 0.799 83 E CB -0.166 29.565 29.700 0.052 0.000 0.748 83 E HN 0.504 nan 8.360 nan 0.000 0.449 84 A N 0.928 123.716 122.820 -0.053 0.000 1.933 84 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 84 A C 2.075 179.625 177.584 -0.056 0.000 1.175 84 A CA 1.317 53.328 52.037 -0.044 0.000 0.628 84 A CB -0.385 18.595 19.000 -0.034 0.000 0.814 84 A HN 0.163 nan 8.150 nan 0.000 0.444 85 M N -1.623 117.915 119.600 -0.103 0.000 2.562 85 M HA 0.117 4.597 4.480 -0.000 0.000 0.257 85 M C 1.422 177.678 176.300 -0.074 0.000 1.099 85 M CA 0.862 56.112 55.300 -0.083 0.000 1.099 85 M CB 0.127 32.658 32.600 -0.114 0.000 1.427 85 M HN 0.655 nan 8.290 nan 0.000 0.489 86 G N 0.444 109.194 108.800 -0.083 0.000 2.143 86 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 86 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 86 G C 0.315 175.148 174.900 -0.111 0.000 0.981 86 G CA 0.393 45.444 45.100 -0.081 0.000 0.665 86 G HN 0.453 nan 8.290 nan 0.000 0.528 87 D N -0.034 120.277 120.400 -0.149 0.000 2.317 87 D HA 0.065 4.705 4.640 -0.000 0.000 0.211 87 D C 1.066 177.199 176.300 -0.278 0.000 0.966 87 D CA 1.001 54.887 54.000 -0.191 0.000 0.876 87 D CB 0.267 40.952 40.800 -0.193 0.000 0.927 87 D HN 0.338 nan 8.370 nan 0.000 0.519 88 K N 0.752 120.964 120.400 -0.314 0.000 2.469 88 K HA 0.389 4.709 4.320 -0.000 0.000 0.254 88 K C -2.621 173.870 176.600 -0.183 0.000 0.939 88 K CA -1.796 54.247 56.287 -0.408 0.000 0.812 88 K CB 2.526 34.429 32.500 -0.996 0.000 1.301 88 K HN -0.165 nan 8.250 nan 0.000 0.433 89 P HA 0.282 nan 4.420 nan 0.000 0.274 89 P C -2.576 174.746 177.300 0.036 0.000 1.246 89 P CA -1.532 61.556 63.100 -0.021 0.000 0.795 89 P CB -0.558 31.139 31.700 -0.005 0.000 1.006 90 P HA 0.064 nan 4.420 nan 0.000 0.264 90 P C 1.026 178.360 177.300 0.057 0.000 1.183 90 P CA 1.454 64.579 63.100 0.042 0.000 0.763 90 P CB -0.209 31.503 31.700 0.019 0.000 0.807 91 G N 1.797 110.635 108.800 0.063 0.000 2.213 91 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.236 91 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.236 91 G C 0.807 175.741 174.900 0.057 0.000 0.991 91 G CA 0.107 45.231 45.100 0.040 0.000 0.629 91 G HN 0.493 nan 8.290 nan 0.000 0.517 92 F N 1.865 121.796 119.950 -0.032 0.000 2.171 92 F HA 0.204 4.731 4.527 -0.000 0.000 0.300 92 F C 1.642 177.431 175.800 -0.019 0.000 1.090 92 F CA 1.591 59.574 58.000 -0.029 0.000 1.293 92 F CB 0.058 39.049 39.000 -0.014 0.000 1.013 92 F HN 0.230 nan 8.300 nan 0.000 0.486 93 R N -0.046 120.508 120.500 0.088 0.000 2.370 93 R HA 0.319 4.659 4.340 -0.000 0.000 0.309 93 R C 0.913 177.166 176.300 -0.078 0.000 1.059 93 R CA 0.899 57.003 56.100 0.006 0.000 0.981 93 R CB -0.159 30.186 30.300 0.075 0.000 0.972 93 R HN 0.536 nan 8.270 nan 0.000 0.437 94 G N 2.468 111.184 108.800 -0.139 0.000 2.194 94 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.236 94 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.236 94 G C 0.047 174.783 174.900 -0.272 0.000 0.987 94 G CA 0.259 45.266 45.100 -0.155 0.000 0.635 94 G HN 0.829 nan 8.290 nan 0.000 0.520 95 S N -0.663 114.800 115.700 -0.395 0.000 2.655 95 S HA 0.663 5.133 4.470 -0.000 0.000 0.265 95 S C 0.687 174.789 174.600 -0.831 0.000 1.240 95 S CA 0.000 57.893 58.200 -0.512 0.000 0.986 95 S CB 1.303 64.194 63.200 -0.514 0.000 0.985 95 S HN 0.386 nan 8.310 nan 0.000 0.562 96 R N 0.671 120.616 120.500 -0.926 0.000 2.791 96 R HA 0.329 4.669 4.340 -0.000 0.000 0.357 96 R C -0.537 175.263 176.300 -0.833 0.000 1.173 96 R CA -0.344 54.751 56.100 -1.676 0.000 1.060 96 R CB -0.151 29.237 30.300 -1.520 0.000 1.406 96 R HN 0.516 nan 8.270 nan 0.000 0.580 97 N N 1.666 120.084 118.700 -0.469 0.000 2.499 97 N HA 0.055 4.795 4.740 -0.000 0.000 0.281 97 N C -0.121 175.618 175.510 0.381 0.000 1.098 97 N CA -0.177 52.849 53.050 -0.040 0.000 0.979 97 N CB 0.821 39.250 38.487 -0.096 0.000 1.121 97 N HN 0.262 nan 8.380 nan 0.000 0.466 98 W N 3.616 125.129 121.300 0.354 0.000 2.161 98 W HA 0.501 5.161 4.660 -0.000 0.000 0.344 98 W C -0.224 176.436 176.519 0.235 0.000 1.262 98 W CA -0.717 56.862 57.345 0.390 0.000 1.270 98 W CB -0.206 29.429 29.460 0.291 0.000 1.126 98 W HN 0.350 nan 8.180 nan 0.000 0.598 99 I N -0.258 120.428 120.570 0.193 0.000 3.002 99 I HA 1.009 5.179 4.170 -0.000 0.000 0.310 99 I C -0.078 176.165 176.117 0.209 0.000 1.087 99 I CA -0.979 60.273 61.300 -0.080 0.000 1.017 99 I CB 2.035 39.828 38.000 -0.344 0.000 1.226 99 I HN 0.605 nan 8.210 nan 0.000 0.443 100 G N 0.878 109.744 108.800 0.111 0.000 3.247 100 G HA2 0.337 4.297 3.960 -0.000 0.000 0.226 100 G HA3 0.337 4.297 3.960 -0.000 0.000 0.226 100 G C 0.183 175.139 174.900 0.093 0.000 1.220 100 G CA -0.171 45.061 45.100 0.220 0.000 0.875 100 G HN 0.820 nan 8.290 nan 0.000 0.606 101 C N -0.795 118.570 119.300 0.109 0.000 2.425 101 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 101 C C 3.033 178.051 174.990 0.046 0.000 1.280 101 C CA 0.906 59.966 59.018 0.070 0.000 1.744 101 C CB -1.009 26.780 27.740 0.081 0.000 1.989 101 C HN 0.357 nan 8.230 nan 0.000 0.491 102 V N 1.146 121.082 119.914 0.037 0.000 2.233 102 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 102 V C 2.381 178.468 176.094 -0.013 0.000 1.050 102 V CA 2.372 64.677 62.300 0.007 0.000 1.010 102 V CB -0.794 31.020 31.823 -0.016 0.000 0.637 102 V HN 0.496 nan 8.190 nan 0.000 0.444 103 E N 0.548 120.723 120.200 -0.041 0.000 2.085 103 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 103 E C 2.228 178.827 176.600 -0.002 0.000 0.994 103 E CA 1.481 57.849 56.400 -0.053 0.000 0.801 103 E CB -0.658 28.982 29.700 -0.100 0.000 0.743 103 E HN 0.589 nan 8.360 nan 0.000 0.453 104 A N 0.991 123.815 122.820 0.008 0.000 1.883 104 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 104 A C 2.351 179.974 177.584 0.065 0.000 1.186 104 A CA 2.333 54.392 52.037 0.037 0.000 0.624 104 A CB -1.022 17.996 19.000 0.029 0.000 0.822 104 A HN 0.370 nan 8.150 nan 0.000 0.444 105 S N 0.098 115.830 115.700 0.053 0.000 2.368 105 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 105 S C 1.890 176.532 174.600 0.071 0.000 1.030 105 S CA 1.549 59.787 58.200 0.064 0.000 0.999 105 S CB -0.796 62.436 63.200 0.054 0.000 0.844 105 S HN 0.449 nan 8.310 nan 0.000 0.459 106 L N 0.667 121.921 121.223 0.051 0.000 2.056 106 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 106 L C 2.922 179.850 176.870 0.097 0.000 1.078 106 L CA 1.107 55.976 54.840 0.047 0.000 0.749 106 L CB -0.899 41.159 42.059 -0.001 0.000 0.901 106 L HN 0.438 nan 8.230 nan 0.000 0.433 107 C N -0.653 118.727 119.300 0.135 0.000 2.440 107 C HA -0.100 4.359 4.460 -0.000 0.000 0.278 107 C C 2.661 177.870 174.990 0.364 0.000 1.295 107 C CA -0.015 59.172 59.018 0.282 0.000 1.738 107 C CB -0.673 27.251 27.740 0.307 0.000 1.987 107 C HN 0.390 nan 8.230 nan 0.000 0.492 108 L N 1.186 122.551 121.223 0.236 0.000 2.042 108 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 108 L C 2.506 179.498 176.870 0.202 0.000 1.076 108 L CA 1.809 56.781 54.840 0.219 0.000 0.749 108 L CB -1.421 40.733 42.059 0.157 0.000 0.893 108 L HN 0.476 nan 8.230 nan 0.000 0.432 109 E N -1.572 118.720 120.200 0.154 0.000 2.072 109 E HA -0.253 4.097 4.350 -0.000 0.000 0.191 109 E C 2.300 178.951 176.600 0.085 0.000 0.985 109 E CA 0.867 57.331 56.400 0.107 0.000 0.801 109 E CB -0.144 29.603 29.700 0.079 0.000 0.750 109 E HN 0.544 nan 8.360 nan 0.000 0.452 110 H N -0.874 118.177 119.070 -0.032 0.000 2.353 110 H HA -0.137 4.419 4.556 -0.000 0.000 0.300 110 H C 1.137 176.281 175.328 -0.307 0.000 1.090 110 H CA 1.544 57.462 56.048 -0.218 0.000 1.327 110 H CB -0.012 29.532 29.762 -0.364 0.000 1.383 110 H HN 0.236 nan 8.280 nan 0.000 0.508 111 F N -0.384 119.637 119.950 0.118 0.000 2.727 111 F HA 0.214 4.741 4.527 -0.000 0.000 0.302 111 F C 1.740 177.564 175.800 0.039 0.000 1.097 111 F CA 0.487 58.527 58.000 0.067 0.000 1.330 111 F CB 0.635 39.708 39.000 0.122 0.000 1.084 111 F HN 0.282 nan 8.300 nan 0.000 0.578 112 G N 0.908 109.798 108.800 0.150 0.000 2.198 112 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 112 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 112 G C 0.750 175.734 174.900 0.141 0.000 1.025 112 G CA -0.104 45.062 45.100 0.109 0.000 0.769 112 G HN 0.709 nan 8.290 nan 0.000 0.507 113 G N -0.094 108.816 108.800 0.183 0.000 2.553 113 G HA2 0.658 4.618 3.960 -0.000 0.000 0.278 113 G HA3 0.658 4.618 3.960 -0.000 0.000 0.278 113 G C -1.377 173.633 174.900 0.183 0.000 1.349 113 G CA -0.431 44.778 45.100 0.183 0.000 1.037 113 G HN 0.294 nan 8.290 nan 0.000 0.508 114 P HA 0.115 nan 4.420 nan 0.000 0.269 114 P C -0.381 177.045 177.300 0.210 0.000 1.217 114 P CA -0.287 62.978 63.100 0.275 0.000 0.783 114 P CB 0.489 32.467 31.700 0.463 0.000 0.898 115 Q N 0.882 120.796 119.800 0.191 0.000 2.311 115 Q HA 0.399 4.739 4.340 -0.000 0.000 0.272 115 Q C 0.051 176.136 176.000 0.142 0.000 1.012 115 Q CA 0.451 56.341 55.803 0.145 0.000 0.891 115 Q CB -0.142 28.671 28.738 0.125 0.000 1.201 115 Q HN 0.622 nan 8.270 nan 0.000 0.391 116 G N 4.065 112.935 108.800 0.117 0.000 2.603 116 G HA2 0.434 4.394 3.960 -0.000 0.000 0.324 116 G HA3 0.434 4.394 3.960 -0.000 0.000 0.324 116 G C -0.994 173.964 174.900 0.097 0.000 1.178 116 G CA -0.720 44.443 45.100 0.105 0.000 1.023 116 G HN 0.573 nan 8.290 nan 0.000 0.482 117 R N 3.003 123.574 120.500 0.118 0.000 2.229 117 R HA 0.487 4.827 4.340 -0.000 0.000 0.328 117 R C 0.037 176.431 176.300 0.157 0.000 1.009 117 R CA -0.529 55.634 56.100 0.105 0.000 0.864 117 R CB 0.495 30.829 30.300 0.058 0.000 1.085 117 R HN 0.416 nan 8.270 nan 0.000 0.453 118 L N 3.666 124.957 121.223 0.113 0.000 2.395 118 L HA 0.429 4.769 4.340 -0.000 0.000 0.269 118 L C -0.273 176.687 176.870 0.150 0.000 1.133 118 L CA -0.609 54.306 54.840 0.126 0.000 0.812 118 L CB 1.433 43.546 42.059 0.089 0.000 1.125 118 L HN 0.698 nan 8.230 nan 0.000 0.452 119 C N 2.730 122.138 119.300 0.180 0.000 2.701 119 C HA 0.348 4.808 4.460 -0.000 0.000 0.336 119 C C -0.616 174.484 174.990 0.183 0.000 1.123 119 C CA -0.624 58.505 59.018 0.185 0.000 1.326 119 C CB 1.138 29.055 27.740 0.295 0.000 1.833 119 C HN 0.852 nan 8.230 nan 0.000 0.473 120 H N 5.766 124.888 119.070 0.087 0.000 2.476 120 H HA 0.522 5.078 4.556 -0.000 0.000 0.328 120 H C -1.225 174.167 175.328 0.106 0.000 1.073 120 H CA -0.240 55.870 56.048 0.104 0.000 1.229 120 H CB 1.142 30.963 29.762 0.098 0.000 1.432 120 H HN 0.726 nan 8.280 nan 0.000 0.477 121 L N 8.580 129.585 121.223 -0.363 0.000 2.265 121 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 121 L C -2.119 174.537 176.870 -0.357 0.000 1.033 121 L CA -1.819 52.869 54.840 -0.254 0.000 0.814 121 L CB 1.654 43.617 42.059 -0.158 0.000 1.203 121 L HN 0.494 nan 8.230 nan 0.000 0.423 122 P HA 0.225 nan 4.420 nan 0.000 0.312 122 P C -0.585 176.485 177.300 -0.383 0.000 1.308 122 P CA -0.714 62.339 63.100 -0.078 0.000 0.743 122 P CB 0.639 32.438 31.700 0.165 0.000 1.364 123 R N -0.998 119.095 120.500 -0.678 0.000 2.679 123 R HA 0.514 4.854 4.340 -0.000 0.000 0.268 123 R C 0.771 176.955 176.300 -0.193 0.000 1.044 123 R CA 0.812 56.648 56.100 -0.441 0.000 1.105 123 R CB -0.524 29.512 30.300 -0.440 0.000 0.989 123 R HN 0.853 nan 8.270 nan 0.000 0.447 124 G N -0.059 108.668 108.800 -0.122 0.000 2.339 124 G HA2 0.180 4.140 3.960 -0.000 0.000 0.295 124 G HA3 0.180 4.140 3.960 -0.000 0.000 0.295 124 G C -1.020 173.850 174.900 -0.051 0.000 1.310 124 G CA -0.532 44.524 45.100 -0.073 0.000 0.870 124 G HN 0.557 nan 8.290 nan 0.000 0.559 125 V N -0.194 119.695 119.914 -0.041 0.000 2.649 125 V HA 0.749 4.869 4.120 -0.000 0.000 0.292 125 V C 1.545 177.613 176.094 -0.043 0.000 1.055 125 V CA 1.288 63.568 62.300 -0.033 0.000 1.023 125 V CB 0.593 32.401 31.823 -0.025 0.000 0.992 125 V HN 2.991 nan 8.190 nan 0.000 0.480 126 G N 3.308 112.087 108.800 -0.035 0.000 2.660 126 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.321 126 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.321 126 G C 0.368 175.206 174.900 -0.104 0.000 1.246 126 G CA 0.682 45.756 45.100 -0.044 0.000 1.000 126 G HN 1.216 nan 8.290 nan 0.000 0.550 127 L N 0.893 122.030 121.223 -0.144 0.000 2.728 127 L HA 0.392 4.732 4.340 -0.000 0.000 0.235 127 L C 1.188 177.942 176.870 -0.193 0.000 1.197 127 L CA 0.151 54.825 54.840 -0.277 0.000 0.992 127 L CB 0.171 42.076 42.059 -0.257 0.000 1.263 127 L HN 0.527 nan 8.230 nan 0.000 0.484 128 R N 0.103 120.528 120.500 -0.125 0.000 3.641 128 R HA -0.231 4.109 4.340 -0.000 0.000 0.286 128 R C 1.072 177.338 176.300 -0.057 0.000 1.153 128 R CA 0.793 56.842 56.100 -0.086 0.000 0.775 128 R CB -2.371 27.870 30.300 -0.099 0.000 1.215 128 R HN 0.599 nan 8.270 nan 0.000 0.474 129 G N -1.526 107.247 108.800 -0.045 0.000 2.176 129 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.232 129 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.232 129 G C 0.502 175.391 174.900 -0.017 0.000 0.986 129 G CA 0.144 45.232 45.100 -0.021 0.000 0.643 129 G HN 0.365 nan 8.290 nan 0.000 0.522 130 E N 0.428 120.604 120.200 -0.039 0.000 2.489 130 E HA 0.148 4.498 4.350 -0.000 0.000 0.193 130 E C 1.859 178.457 176.600 -0.003 0.000 1.057 130 E CA 0.621 57.007 56.400 -0.025 0.000 0.866 130 E CB 0.121 29.802 29.700 -0.032 0.000 0.916 130 E HN 0.656 nan 8.360 nan 0.000 0.500 131 E N 1.327 121.532 120.200 0.008 0.000 2.049 131 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 131 E C 1.851 178.547 176.600 0.160 0.000 1.007 131 E CA 1.165 57.597 56.400 0.054 0.000 0.809 131 E CB 0.006 29.775 29.700 0.115 0.000 0.749 131 E HN 0.156 nan 8.360 nan 0.000 0.450 132 E N 0.136 120.441 120.200 0.176 0.000 2.110 132 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 132 E C 2.181 178.871 176.600 0.150 0.000 0.988 132 E CA 0.980 57.508 56.400 0.214 0.000 0.804 132 E CB -0.198 29.569 29.700 0.112 0.000 0.745 132 E HN 0.122 nan 8.360 nan 0.000 0.458 133 R N 0.780 121.313 120.500 0.054 0.000 2.091 133 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 133 R C 2.299 178.609 176.300 0.016 0.000 1.136 133 R CA 1.032 57.116 56.100 -0.028 0.000 0.959 133 R CB -0.496 29.728 30.300 -0.128 0.000 0.856 133 R HN 0.106 nan 8.270 nan 0.000 0.437 134 L N -0.386 120.872 121.223 0.059 0.000 2.056 134 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 134 L C 1.689 178.603 176.870 0.072 0.000 1.078 134 L CA 1.679 56.540 54.840 0.036 0.000 0.749 134 L CB -0.723 41.328 42.059 -0.013 0.000 0.901 134 L HN 0.206 nan 8.230 nan 0.000 0.433 135 Y N -0.544 119.861 120.300 0.175 0.000 2.128 135 Y HA -0.261 4.288 4.550 -0.000 0.000 0.284 135 Y C 2.828 178.819 175.900 0.151 0.000 1.154 135 Y CA 1.879 60.096 58.100 0.196 0.000 1.149 135 Y CB -1.009 37.532 38.460 0.135 0.000 0.976 135 Y HN 0.169 nan 8.280 nan 0.000 0.505 136 S N -1.407 114.444 115.700 0.251 0.000 2.368 136 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 136 S C 1.809 176.465 174.600 0.094 0.000 1.030 136 S CA 1.451 59.736 58.200 0.140 0.000 0.999 136 S CB -0.577 62.670 63.200 0.077 0.000 0.844 136 S HN 0.640 nan 8.310 nan 0.000 0.459 137 H N 0.904 119.938 119.070 -0.061 0.000 2.289 137 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 137 H C 1.657 176.913 175.328 -0.120 0.000 1.091 137 H CA 2.108 58.054 56.048 -0.170 0.000 1.274 137 H CB -0.452 29.134 29.762 -0.293 0.000 1.364 137 H HN 0.356 nan 8.280 nan 0.000 0.490 138 F N -0.030 119.933 119.950 0.023 0.000 2.206 138 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 138 F C 2.801 178.603 175.800 0.003 0.000 1.090 138 F CA 1.503 59.473 58.000 -0.049 0.000 1.323 138 F CB -0.927 38.105 39.000 0.054 0.000 1.028 138 F HN 0.179 nan 8.300 nan 0.000 0.492 139 T N -1.043 113.650 114.554 0.231 0.000 2.833 139 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 139 T C 1.741 176.503 174.700 0.103 0.000 1.054 139 T CA 1.851 64.051 62.100 0.167 0.000 1.135 139 T CB -0.543 68.424 68.868 0.165 0.000 0.869 139 T HN 0.350 nan 8.240 nan 0.000 0.466 140 T N -1.281 113.310 114.554 0.061 0.000 3.273 140 T HA 0.492 4.842 4.350 -0.000 0.000 0.254 140 T C 1.383 176.105 174.700 0.038 0.000 1.002 140 T CA 0.343 62.468 62.100 0.041 0.000 0.913 140 T CB 0.001 68.884 68.868 0.025 0.000 1.056 140 T HN 0.413 nan 8.240 nan 0.000 0.576 141 G N 0.287 109.124 108.800 0.062 0.000 2.132 141 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.234 141 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.234 141 G C 0.465 175.458 174.900 0.154 0.000 0.989 141 G CA -0.368 44.813 45.100 0.134 0.000 0.676 141 G HN 1.043 nan 8.290 nan 0.000 0.522 142 G N -0.123 108.564 108.800 -0.189 0.000 2.554 142 G HA2 0.626 4.586 3.960 -0.000 0.000 0.238 142 G HA3 0.626 4.586 3.960 -0.000 0.000 0.238 142 G C 0.840 175.465 174.900 -0.457 0.000 1.259 142 G CA 0.566 45.270 45.100 -0.660 0.000 0.843 142 G HN 1.177 nan 8.290 nan 0.000 0.582 143 G N 0.250 108.583 108.800 -0.778 0.000 2.671 143 G HA2 0.650 4.609 3.960 -0.000 0.000 0.275 143 G HA3 0.650 4.609 3.960 -0.000 0.000 0.275 143 G C -2.715 171.873 174.900 -0.520 0.000 1.368 143 G CA -1.246 42.922 45.100 -1.552 0.000 1.044 143 G HN 0.532 nan 8.290 nan 0.000 0.543 144 P HA 0.216 nan 4.420 nan 0.000 0.266 144 P C -0.520 176.652 177.300 -0.212 0.000 1.195 144 P CA -0.169 62.760 63.100 -0.285 0.000 0.768 144 P CB 1.016 32.514 31.700 -0.338 0.000 0.838 145 V N 4.717 124.515 119.914 -0.194 0.000 2.347 145 V HA 0.290 4.410 4.120 -0.000 0.000 0.280 145 V C 0.444 176.386 176.094 -0.254 0.000 1.021 145 V CA -0.556 61.523 62.300 -0.369 0.000 0.847 145 V CB 0.970 32.408 31.823 -0.642 0.000 0.990 145 V HN 0.595 nan 8.190 nan 0.000 0.444 146 M N 5.870 125.350 119.600 -0.200 0.000 2.228 146 M HA 0.415 4.895 4.480 -0.000 0.000 0.351 146 M C -0.959 175.291 176.300 -0.084 0.000 1.233 146 M CA 0.176 55.414 55.300 -0.103 0.000 1.129 146 M CB 0.969 33.540 32.600 -0.049 0.000 1.604 146 M HN 0.441 nan 8.290 nan 0.000 0.457 147 V N 5.396 125.300 119.914 -0.018 0.000 2.384 147 V HA 0.507 4.627 4.120 -0.000 0.000 0.287 147 V C 0.794 176.948 176.094 0.100 0.000 1.020 147 V CA -0.809 61.533 62.300 0.069 0.000 0.850 147 V CB 0.931 32.813 31.823 0.098 0.000 0.987 147 V HN 1.034 nan 8.190 nan 0.000 0.436 148 G N 2.965 111.850 108.800 0.142 0.000 2.594 148 G HA2 0.395 4.355 3.960 -0.000 0.000 0.243 148 G HA3 0.395 4.355 3.960 -0.000 0.000 0.243 148 G C 0.932 175.908 174.900 0.127 0.000 1.229 148 G CA 0.169 45.360 45.100 0.151 0.000 0.843 148 G HN 1.045 nan 8.290 nan 0.000 0.578 149 G N -0.047 108.802 108.800 0.081 0.000 3.233 149 G HA2 0.216 4.176 3.960 -0.000 0.000 0.227 149 G HA3 0.216 4.176 3.960 -0.000 0.000 0.227 149 G C -0.025 174.759 174.900 -0.193 0.000 1.175 149 G CA -0.290 44.786 45.100 -0.039 0.000 0.781 149 G HN 0.628 nan 8.290 nan 0.000 0.542 150 D N 0.187 120.518 120.400 -0.115 0.000 2.425 150 D HA 0.400 5.040 4.640 -0.000 0.000 0.247 150 D C 1.192 177.416 176.300 -0.127 0.000 1.147 150 D CA 0.859 54.775 54.000 -0.141 0.000 0.879 150 D CB 1.117 41.967 40.800 0.083 0.000 1.179 150 D HN 0.222 nan 8.370 nan 0.000 0.456 151 A N 2.911 125.651 122.820 -0.133 0.000 3.396 151 A HA -0.255 4.065 4.320 -0.000 0.000 0.267 151 A C 1.161 178.692 177.584 -0.088 0.000 1.139 151 A CA 1.695 53.678 52.037 -0.090 0.000 1.115 151 A CB -1.768 17.191 19.000 -0.067 0.000 1.133 151 A HN 0.848 nan 8.150 nan 0.000 0.920 152 D N -3.123 117.220 120.400 -0.095 0.000 2.490 152 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 152 D C 0.703 176.969 176.300 -0.057 0.000 1.196 152 D CA 0.717 54.686 54.000 -0.052 0.000 0.812 152 D CB -0.442 40.356 40.800 -0.003 0.000 1.191 152 D HN 1.907 nan 8.370 nan 0.000 0.531 153 A N 0.851 123.604 122.820 -0.112 0.000 2.822 153 A HA -0.260 4.060 4.320 -0.000 0.000 0.287 153 A C 0.249 177.843 177.584 0.017 0.000 1.479 153 A CA 1.439 53.417 52.037 -0.098 0.000 0.779 153 A CB -2.380 16.589 19.000 -0.052 0.000 1.022 153 A HN 0.484 nan 8.150 nan 0.000 0.532 154 Q N 0.315 120.102 119.800 -0.021 0.000 2.650 154 Q HA 0.406 4.746 4.340 -0.000 0.000 0.239 154 Q C -0.576 175.406 176.000 -0.030 0.000 0.893 154 Q CA -0.058 55.713 55.803 -0.054 0.000 0.755 154 Q CB 1.245 29.882 28.738 -0.170 0.000 1.349 154 Q HN 0.586 nan 8.270 nan 0.000 0.461 155 S N 2.592 118.315 115.700 0.038 0.000 2.572 155 S HA 0.315 4.785 4.470 -0.000 0.000 0.279 155 S C -0.450 174.148 174.600 -0.004 0.000 1.341 155 S CA 0.084 58.310 58.200 0.045 0.000 1.043 155 S CB 0.654 63.910 63.200 0.093 0.000 0.887 155 S HN 0.444 nan 8.310 nan 0.000 0.516 156 K N 0.376 120.771 120.400 -0.009 0.000 2.536 156 K HA 0.722 5.042 4.320 -0.000 0.000 0.269 156 K C -1.266 175.311 176.600 -0.039 0.000 0.965 156 K CA -0.830 55.434 56.287 -0.039 0.000 0.860 156 K CB 2.016 34.455 32.500 -0.102 0.000 1.423 156 K HN 0.582 nan 8.250 nan 0.000 0.438 157 A N 1.756 124.543 122.820 -0.054 0.000 2.337 157 A HA 0.665 4.985 4.320 -0.000 0.000 0.329 157 A C -1.231 176.268 177.584 -0.140 0.000 1.146 157 A CA -0.713 51.264 52.037 -0.100 0.000 0.800 157 A CB 0.695 19.624 19.000 -0.117 0.000 1.220 157 A HN 0.660 nan 8.150 nan 0.000 0.472 158 L N 2.442 123.586 121.223 -0.132 0.000 2.295 158 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 158 L C 0.028 176.831 176.870 -0.112 0.000 1.035 158 L CA -0.357 54.421 54.840 -0.104 0.000 0.806 158 L CB 1.211 43.262 42.059 -0.013 0.000 1.214 158 L HN 0.829 nan 8.230 nan 0.000 0.426 159 L N 4.125 125.146 121.223 -0.335 0.000 2.858 159 L HA 0.516 4.856 4.340 -0.000 0.000 0.251 159 L C 0.537 176.767 176.870 -1.066 0.000 1.149 159 L CA -0.088 54.384 54.840 -0.613 0.000 0.955 159 L CB 0.627 42.261 42.059 -0.708 0.000 1.289 159 L HN 0.714 nan 8.230 nan 0.000 0.542 160 G N 0.338 108.597 108.800 -0.902 0.000 2.368 160 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 160 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 160 G C -2.218 172.610 174.900 -0.119 0.000 1.467 160 G CA -0.371 44.266 45.100 -0.771 0.000 0.804 160 G HN -0.121 nan 8.290 nan 0.000 0.535 161 I N -0.378 120.303 120.570 0.186 0.000 2.775 161 I HA 0.703 4.873 4.170 -0.000 0.000 0.295 161 I C -0.396 175.892 176.117 0.286 0.000 1.287 161 I CA -0.696 60.755 61.300 0.252 0.000 1.029 161 I CB 1.752 39.682 38.000 -0.116 0.000 1.282 161 I HN 1.273 nan 8.210 nan 0.000 0.426 162 C N 3.924 123.375 119.300 0.252 0.000 3.332 162 C HA 0.915 5.375 4.460 -0.000 0.000 0.329 162 C C -1.249 173.891 174.990 0.250 0.000 1.434 162 C CA -0.427 58.702 59.018 0.184 0.000 1.314 162 C CB 1.418 29.045 27.740 -0.188 0.000 1.664 162 C HN 0.969 nan 8.230 nan 0.000 0.457 163 E N 1.230 121.563 120.200 0.222 0.000 2.390 163 E HA 0.622 4.972 4.350 -0.000 0.000 0.277 163 E C -0.284 176.404 176.600 0.146 0.000 0.939 163 E CA -0.478 56.061 56.400 0.232 0.000 0.769 163 E CB 1.581 31.420 29.700 0.231 0.000 1.251 163 E HN 1.231 nan 8.360 nan 0.000 0.450 164 G N 0.914 109.817 108.800 0.172 0.000 2.543 164 G HA2 0.356 4.316 3.960 -0.000 0.000 0.290 164 G HA3 0.356 4.316 3.960 -0.000 0.000 0.290 164 G C -1.734 173.207 174.900 0.068 0.000 1.310 164 G CA -1.337 43.828 45.100 0.109 0.000 1.025 164 G HN 0.414 nan 8.290 nan 0.000 0.502 165 P HA -0.077 nan 4.420 nan 0.000 0.216 165 P C 1.696 179.012 177.300 0.028 0.000 1.153 165 P CA 1.857 64.975 63.100 0.030 0.000 0.858 165 P CB 0.074 31.789 31.700 0.026 0.000 0.789 166 G N -2.034 106.786 108.800 0.033 0.000 3.181 166 G HA2 0.066 4.026 3.960 -0.000 0.000 0.219 166 G HA3 0.066 4.026 3.960 -0.000 0.000 0.219 166 G C 0.248 175.164 174.900 0.027 0.000 1.182 166 G CA 0.273 45.388 45.100 0.024 0.000 0.791 166 G HN 0.071 nan 8.290 nan 0.000 0.537 167 S N 0.324 116.049 115.700 0.042 0.000 3.561 167 S HA -0.162 4.308 4.470 -0.000 0.000 0.318 167 S C 0.678 175.304 174.600 0.043 0.000 1.181 167 S CA 0.903 59.136 58.200 0.055 0.000 0.916 167 S CB -1.312 61.916 63.200 0.045 0.000 0.966 167 S HN 0.897 nan 8.310 nan 0.000 0.550 168 E N 1.115 121.329 120.200 0.024 0.000 2.299 168 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 168 E C -0.046 176.512 176.600 -0.070 0.000 1.043 168 E CA -0.291 56.079 56.400 -0.050 0.000 0.895 168 E CB 0.697 30.346 29.700 -0.086 0.000 1.011 168 E HN 0.223 nan 8.360 nan 0.000 0.432 169 V N 4.637 124.495 119.914 -0.093 0.000 2.509 169 V HA 0.238 4.358 4.120 -0.000 0.000 0.284 169 V C -0.510 175.490 176.094 -0.158 0.000 1.047 169 V CA -0.514 61.779 62.300 -0.012 0.000 0.952 169 V CB 0.086 31.937 31.823 0.046 0.000 0.988 169 V HN 0.566 nan 8.190 nan 0.000 0.469 170 Y N 2.666 123.018 120.300 0.088 0.000 2.468 170 Y HA 0.713 5.263 4.550 -0.000 0.000 0.342 170 Y C 0.109 176.206 175.900 0.327 0.000 1.021 170 Y CA -0.983 57.218 58.100 0.168 0.000 1.079 170 Y CB 2.186 40.704 38.460 0.096 0.000 1.226 170 Y HN 0.518 nan 8.280 nan 0.000 0.460 171 V N 1.042 121.248 119.914 0.487 0.000 2.823 171 V HA 0.603 4.723 4.120 -0.000 0.000 0.312 171 V C -1.263 174.879 176.094 0.081 0.000 1.072 171 V CA -1.178 61.311 62.300 0.315 0.000 0.937 171 V CB 1.906 33.830 31.823 0.169 0.000 1.013 171 V HN 0.588 nan 8.190 nan 0.000 0.430 172 L N 4.963 125.923 121.223 -0.438 0.000 2.261 172 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 172 L C -0.504 176.084 176.870 -0.470 0.000 1.059 172 L CA -0.032 54.272 54.840 -0.892 0.000 0.816 172 L CB 0.242 41.379 42.059 -1.538 0.000 1.191 172 L HN 0.587 nan 8.230 nan 0.000 0.431 173 I N 5.978 126.351 120.570 -0.328 0.000 2.412 173 I HA 0.317 4.487 4.170 -0.000 0.000 0.296 173 I C -0.588 175.431 176.117 -0.163 0.000 0.987 173 I CA -0.737 60.435 61.300 -0.213 0.000 1.180 173 I CB 1.672 39.568 38.000 -0.173 0.000 1.340 173 I HN 0.480 nan 8.210 nan 0.000 0.455 174 L N 6.291 127.449 121.223 -0.108 0.000 2.316 174 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 174 L C -0.603 176.330 176.870 0.105 0.000 1.006 174 L CA -0.072 54.771 54.840 0.005 0.000 0.836 174 L CB 1.013 43.074 42.059 0.003 0.000 1.221 174 L HN 0.420 nan 8.230 nan 0.000 0.418 175 D N 6.870 127.394 120.400 0.207 0.000 2.329 175 D HA 0.376 5.016 4.640 -0.000 0.000 0.232 175 D C -2.077 174.503 176.300 0.467 0.000 1.088 175 D CA -1.961 52.187 54.000 0.245 0.000 0.835 175 D CB 2.139 43.076 40.800 0.229 0.000 1.078 175 D HN 0.379 nan 8.370 nan 0.000 0.495 176 P HA 0.036 nan 4.420 nan 0.000 0.255 176 P C 0.445 177.784 177.300 0.065 0.000 1.301 176 P CA 0.227 63.441 63.100 0.189 0.000 0.817 176 P CB -0.147 31.595 31.700 0.070 0.000 1.259 177 H N -1.801 117.252 119.070 -0.029 0.000 2.543 177 H HA 0.033 4.589 4.556 -0.000 0.000 0.269 177 H C 0.166 175.471 175.328 -0.038 0.000 1.005 177 H CA -0.463 55.446 56.048 -0.232 0.000 1.146 177 H CB -0.151 29.690 29.762 0.132 0.000 1.353 177 H HN 0.185 nan 8.280 nan 0.000 0.595 178 Y N 1.344 121.394 120.300 -0.416 0.000 2.620 178 Y HA -0.131 4.419 4.550 -0.000 0.000 0.330 178 Y C -0.296 175.582 175.900 -0.038 0.000 1.186 178 Y CA -0.116 57.487 58.100 -0.830 0.000 1.467 178 Y CB 0.403 38.160 38.460 -1.171 0.000 1.262 178 Y HN 0.259 nan 8.280 nan 0.000 0.550 179 W N 8.311 129.463 121.300 -0.247 0.000 2.475 179 W HA 0.521 5.181 4.660 0.000 0.000 0.320 179 W C -0.629 175.861 176.519 -0.049 0.000 1.022 179 W CA 0.135 57.498 57.345 0.031 0.000 1.240 179 W CB 1.148 30.626 29.460 0.031 0.000 1.328 179 W HN 0.963 nan 8.180 nan 0.000 0.439 180 G N 2.538 111.119 108.800 -0.364 0.000 2.293 180 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.282 180 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.282 180 G C -1.428 173.507 174.900 0.058 0.000 1.299 180 G CA -0.912 44.058 45.100 -0.217 0.000 1.018 180 G HN 0.281 nan 8.290 nan 0.000 0.478 181 T N 3.418 118.007 114.554 0.058 0.000 2.874 181 T HA 0.617 4.967 4.350 -0.000 0.000 0.321 181 T C -2.381 172.270 174.700 -0.082 0.000 1.075 181 T CA -0.644 61.444 62.100 -0.020 0.000 0.966 181 T CB 1.564 70.400 68.868 -0.054 0.000 1.001 181 T HN 0.570 nan 8.240 nan 0.000 0.476 182 P HA 0.268 nan 4.420 nan 0.000 0.271 182 P C 0.574 177.742 177.300 -0.220 0.000 1.220 182 P CA -0.360 62.440 63.100 -0.500 0.000 0.768 182 P CB 1.410 32.520 31.700 -0.982 0.000 0.848 183 K N 1.918 122.247 120.400 -0.118 0.000 2.103 183 K HA -0.076 4.243 4.320 -0.000 0.000 0.204 183 K C 0.633 177.181 176.600 -0.086 0.000 1.052 183 K CA 1.295 57.536 56.287 -0.075 0.000 0.945 183 K CB -0.020 32.460 32.500 -0.034 0.000 0.722 183 K HN 0.710 nan 8.250 nan 0.000 0.443 184 N N -2.562 116.078 118.700 -0.101 0.000 3.227 184 N HA 0.011 4.750 4.740 -0.000 0.000 0.241 184 N C -0.014 175.431 175.510 -0.108 0.000 1.480 184 N CA -0.900 52.094 53.050 -0.093 0.000 0.886 184 N CB 0.495 38.945 38.487 -0.062 0.000 1.406 184 N HN -0.174 nan 8.380 nan 0.000 0.514 185 R N -1.173 119.267 120.500 -0.100 0.000 2.148 185 R HA 0.087 4.427 4.340 -0.000 0.000 0.227 185 R C 0.503 176.764 176.300 -0.065 0.000 1.103 185 R CA 1.308 57.345 56.100 -0.105 0.000 0.983 185 R CB -1.029 29.209 30.300 -0.103 0.000 0.874 185 R HN 0.527 nan 8.270 nan 0.000 0.451 186 C N 1.738 121.012 119.300 -0.044 0.000 2.429 186 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 186 C C 2.506 177.503 174.990 0.011 0.000 1.262 186 C CA 0.744 59.752 59.018 -0.016 0.000 1.733 186 C CB -0.547 27.186 27.740 -0.013 0.000 2.010 186 C HN 0.551 nan 8.230 nan 0.000 0.483 187 E N 0.788 120.996 120.200 0.015 0.000 2.085 187 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 187 E C 2.106 178.793 176.600 0.145 0.000 0.994 187 E CA 1.116 57.559 56.400 0.073 0.000 0.801 187 E CB -0.469 29.268 29.700 0.061 0.000 0.743 187 E HN 0.662 nan 8.360 nan 0.000 0.453 188 L N 0.721 121.985 121.223 0.068 0.000 2.046 188 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 188 L C 2.672 179.629 176.870 0.145 0.000 1.077 188 L CA 1.291 56.219 54.840 0.148 0.000 0.747 188 L CB -0.448 41.531 42.059 -0.134 0.000 0.896 188 L HN 0.129 nan 8.230 nan 0.000 0.432 189 Q N -0.247 119.581 119.800 0.046 0.000 2.079 189 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 189 Q C 2.472 178.488 176.000 0.027 0.000 0.974 189 Q CA 1.511 57.328 55.803 0.023 0.000 0.840 189 Q CB -0.260 28.482 28.738 0.007 0.000 0.898 189 Q HN 0.543 nan 8.270 nan 0.000 0.430 190 A N 0.990 123.836 122.820 0.043 0.000 1.933 190 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 190 A C 2.152 179.746 177.584 0.017 0.000 1.175 190 A CA 1.679 53.736 52.037 0.033 0.000 0.628 190 A CB -0.568 18.459 19.000 0.046 0.000 0.814 190 A HN 0.382 nan 8.150 nan 0.000 0.444 191 A N -2.312 120.535 122.820 0.045 0.000 2.218 191 A HA 0.427 4.747 4.320 -0.000 0.000 0.209 191 A C 1.767 179.178 177.584 -0.288 0.000 1.168 191 A CA 1.179 53.178 52.037 -0.064 0.000 0.804 191 A CB -0.681 18.370 19.000 0.085 0.000 0.834 191 A HN 1.900 nan 8.150 nan 0.000 0.482 192 G N -2.337 106.356 108.800 -0.178 0.000 2.141 192 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.242 192 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.242 192 G C 0.565 175.321 174.900 -0.241 0.000 0.982 192 G CA 0.369 45.345 45.100 -0.206 0.000 0.662 192 G HN 0.559 nan 8.290 nan 0.000 0.527 193 W N -0.437 120.850 121.300 -0.022 0.000 2.392 193 W HA 0.327 4.987 4.660 -0.000 0.000 0.279 193 W C 1.102 177.551 176.519 -0.116 0.000 1.225 193 W CA 1.016 58.341 57.345 -0.033 0.000 1.233 193 W CB 0.180 29.634 29.460 -0.010 0.000 1.122 193 W HN 0.260 nan 8.180 nan 0.000 0.561 194 V N -0.141 119.804 119.914 0.051 0.000 2.638 194 V HA 0.914 5.034 4.120 -0.000 0.000 0.306 194 V C 0.299 176.348 176.094 -0.075 0.000 1.052 194 V CA -0.702 61.570 62.300 -0.047 0.000 0.885 194 V CB 1.072 32.855 31.823 -0.066 0.000 0.999 194 V HN -0.006 nan 8.190 nan 0.000 0.424 195 G N 2.207 110.924 108.800 -0.139 0.000 2.368 195 G HA2 0.446 4.406 3.960 -0.000 0.000 0.293 195 G HA3 0.446 4.406 3.960 -0.000 0.000 0.293 195 G C -2.187 172.618 174.900 -0.159 0.000 1.467 195 G CA -0.835 44.194 45.100 -0.117 0.000 0.804 195 G HN 0.513 nan 8.290 nan 0.000 0.535 196 W N 0.530 121.815 121.300 -0.025 0.000 2.261 196 W HA 0.620 5.280 4.660 -0.000 0.000 0.323 196 W C 0.628 177.174 176.519 0.045 0.000 1.243 196 W CA -0.012 57.335 57.345 0.004 0.000 1.210 196 W CB 1.135 30.574 29.460 -0.034 0.000 1.149 196 W HN 0.425 nan 8.180 nan 0.000 0.562 197 Q N 1.930 121.935 119.800 0.343 0.000 2.389 197 Q HA 0.295 4.635 4.340 -0.000 0.000 0.277 197 Q C -0.799 175.320 176.000 0.197 0.000 1.082 197 Q CA -1.308 54.617 55.803 0.202 0.000 0.810 197 Q CB 2.611 31.360 28.738 0.017 0.000 1.374 197 Q HN 0.312 nan 8.270 nan 0.000 0.422 198 K N 0.866 121.293 120.400 0.044 0.000 2.401 198 K HA 0.047 4.367 4.320 -0.000 0.000 0.278 198 K C 0.804 177.338 176.600 -0.111 0.000 1.018 198 K CA -0.157 56.004 56.287 -0.210 0.000 0.981 198 K CB 0.891 33.237 32.500 -0.257 0.000 0.933 198 K HN 0.353 nan 8.250 nan 0.000 0.477 199 V N 3.392 123.255 119.914 -0.085 0.000 2.469 199 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 199 V C 2.392 178.503 176.094 0.028 0.000 1.064 199 V CA 1.637 63.967 62.300 0.050 0.000 1.066 199 V CB -0.432 31.445 31.823 0.091 0.000 0.667 199 V HN 0.771 nan 8.190 nan 0.000 0.461 200 K N 0.687 121.062 120.400 -0.042 0.000 2.211 200 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 200 K C 2.270 178.844 176.600 -0.044 0.000 1.047 200 K CA 2.031 58.297 56.287 -0.034 0.000 0.935 200 K CB -0.135 32.332 32.500 -0.056 0.000 0.728 200 K HN 0.674 nan 8.250 nan 0.000 0.452 201 S N -0.950 114.703 115.700 -0.078 0.000 2.456 201 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 201 S C 2.101 176.601 174.600 -0.166 0.000 1.035 201 S CA 0.457 58.601 58.200 -0.093 0.000 0.940 201 S CB -0.129 63.023 63.200 -0.081 0.000 0.799 201 S HN 0.022 nan 8.310 nan 0.000 0.508 202 V N 0.498 120.245 119.914 -0.278 0.000 2.307 202 V HA 0.117 4.236 4.120 -0.000 0.000 0.245 202 V C 0.439 176.030 176.094 -0.838 0.000 1.045 202 V CA 1.145 63.083 62.300 -0.603 0.000 1.024 202 V CB -0.796 30.514 31.823 -0.854 0.000 0.651 202 V HN 0.541 nan 8.190 nan 0.000 0.449 203 F N 0.681 120.427 119.950 -0.340 0.000 2.366 203 F HA 0.402 4.929 4.527 -0.000 0.000 0.357 203 F C 0.125 175.853 175.800 -0.119 0.000 1.107 203 F CA -1.533 56.130 58.000 -0.561 0.000 1.208 203 F CB 0.052 38.683 39.000 -0.615 0.000 1.464 203 F HN 0.002 nan 8.300 nan 0.000 0.501 204 D N 0.942 121.468 120.400 0.211 0.000 2.583 204 D HA -0.070 4.570 4.640 -0.000 0.000 0.232 204 D C 1.412 177.816 176.300 0.174 0.000 1.128 204 D CA 0.602 54.706 54.000 0.174 0.000 0.859 204 D CB 1.085 41.984 40.800 0.164 0.000 1.169 204 D HN 0.471 nan 8.370 nan 0.000 0.481 205 S N 2.703 118.444 115.700 0.069 0.000 2.474 205 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 205 S C 1.386 175.964 174.600 -0.037 0.000 0.997 205 S CA 0.545 58.756 58.200 0.018 0.000 0.949 205 S CB -0.108 63.088 63.200 -0.006 0.000 0.766 205 S HN 0.668 nan 8.310 nan 0.000 0.517 206 N N 0.629 119.314 118.700 -0.025 0.000 2.270 206 N HA 0.204 4.944 4.740 -0.000 0.000 0.198 206 N C -0.730 174.717 175.510 -0.106 0.000 1.117 206 N CA -0.099 52.909 53.050 -0.070 0.000 0.845 206 N CB 0.374 38.847 38.487 -0.023 0.000 0.980 206 N HN 0.297 nan 8.380 nan 0.000 0.486 207 S N -0.336 115.304 115.700 -0.101 0.000 2.648 207 S HA 0.512 4.982 4.470 -0.000 0.000 0.305 207 S C -0.689 173.706 174.600 -0.342 0.000 1.094 207 S CA -0.561 57.536 58.200 -0.170 0.000 0.983 207 S CB 1.269 64.337 63.200 -0.221 0.000 1.101 207 S HN 0.055 nan 8.310 nan 0.000 0.514 208 F N 0.873 120.662 119.950 -0.270 0.000 2.432 208 F HA 0.612 5.139 4.527 -0.000 0.000 0.329 208 F C -0.476 175.019 175.800 -0.508 0.000 1.076 208 F CA -0.556 57.307 58.000 -0.229 0.000 1.018 208 F CB 0.913 39.897 39.000 -0.027 0.000 1.201 208 F HN 0.448 nan 8.300 nan 0.000 0.489 209 Y N 0.473 120.801 120.300 0.047 0.000 2.524 209 Y HA 0.387 4.937 4.550 -0.000 0.000 0.347 209 Y C -0.402 175.499 175.900 0.001 0.000 1.005 209 Y CA -1.232 56.910 58.100 0.070 0.000 1.025 209 Y CB 1.761 40.309 38.460 0.148 0.000 1.275 209 Y HN 0.446 nan 8.280 nan 0.000 0.460 210 N N 2.604 121.441 118.700 0.229 0.000 2.314 210 N HA 0.626 5.366 4.740 -0.000 0.000 0.304 210 N C -1.462 174.120 175.510 0.120 0.000 1.073 210 N CA -0.545 52.612 53.050 0.178 0.000 0.822 210 N CB 2.244 40.850 38.487 0.198 0.000 1.280 210 N HN 0.496 nan 8.380 nan 0.000 0.489 211 L N 0.362 121.613 121.223 0.047 0.000 2.341 211 L HA 0.587 4.927 4.340 -0.000 0.000 0.267 211 L C -0.443 176.386 176.870 -0.069 0.000 1.009 211 L CA -0.921 53.863 54.840 -0.094 0.000 0.819 211 L CB 2.384 44.273 42.059 -0.283 0.000 1.323 211 L HN 0.469 nan 8.230 nan 0.000 0.425 212 C N 2.314 121.517 119.300 -0.161 0.000 2.407 212 C HA 0.543 5.003 4.460 -0.000 0.000 0.328 212 C C -0.363 174.520 174.990 -0.177 0.000 1.137 212 C CA -0.676 58.304 59.018 -0.063 0.000 1.390 212 C CB -0.578 27.155 27.740 -0.012 0.000 1.989 212 C HN 0.568 nan 8.230 nan 0.000 0.432 213 F N 4.186 124.038 119.950 -0.163 0.000 2.412 213 F HA 0.440 4.967 4.527 -0.000 0.000 0.348 213 F C 1.386 177.116 175.800 -0.115 0.000 1.102 213 F CA 0.244 58.074 58.000 -0.282 0.000 1.196 213 F CB 1.468 40.224 39.000 -0.406 0.000 1.144 213 F HN 0.621 nan 8.300 nan 0.000 0.541 214 T N 2.086 116.691 114.554 0.085 0.000 2.824 214 T HA 0.759 5.109 4.350 -0.000 0.000 0.280 214 T C -0.410 174.391 174.700 0.167 0.000 0.995 214 T CA -1.019 61.135 62.100 0.091 0.000 1.009 214 T CB 1.452 70.294 68.868 -0.043 0.000 0.955 214 T HN 0.616 nan 8.240 nan 0.000 0.452 215 R N 1.341 121.990 120.500 0.249 0.000 2.740 215 R HA 0.803 5.143 4.340 -0.000 0.000 0.273 215 R C -1.595 174.920 176.300 0.358 0.000 0.998 215 R CA -0.947 55.335 56.100 0.303 0.000 0.900 215 R CB 2.202 32.625 30.300 0.206 0.000 1.223 215 R HN 0.552 nan 8.270 nan 0.000 0.466 216 L N 0.000 121.443 121.223 0.367 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.971 54.840 0.218 0.000 0.813 216 L CB 0.000 42.153 42.059 0.156 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502