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 3pcf_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.385 121.956 120.570 0.002 0.000 2.529 2 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 2 I C 0.451 176.570 176.117 0.002 0.000 1.082 2 I CA 0.164 61.466 61.300 0.002 0.000 1.406 2 I CB 0.268 38.270 38.000 0.002 0.000 1.405 2 I HN 0.304 nan 8.210 nan 0.000 0.548 3 E N 5.340 125.541 120.200 0.002 0.000 2.222 3 E HA 0.464 4.813 4.350 -0.000 0.000 0.267 3 E C -0.689 175.912 176.600 0.002 0.000 0.884 3 E CA -0.874 55.527 56.400 0.002 0.000 0.764 3 E CB 2.667 32.368 29.700 0.001 0.000 1.169 3 E HN 0.177 nan 8.360 nan 0.000 0.413 4 L N 1.202 122.426 121.223 0.002 0.000 2.569 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.247 4 L C 0.489 177.361 176.870 0.002 0.000 1.135 4 L CA -0.687 54.155 54.840 0.002 0.000 0.812 4 L CB 0.100 42.160 42.059 0.003 0.000 1.431 4 L HN 0.460 nan 8.230 nan 0.000 0.499 5 L N 1.913 123.137 121.223 0.002 0.000 2.467 5 L HA 0.217 4.557 4.340 -0.000 0.000 0.270 5 L C -1.815 175.056 176.870 0.002 0.000 1.205 5 L CA -1.453 53.388 54.840 0.001 0.000 0.828 5 L CB -0.104 41.956 42.059 0.001 0.000 1.101 5 L HN 0.495 nan 8.230 nan 0.000 0.479 6 P HA 0.114 nan 4.420 nan 0.000 0.279 6 P C -0.784 176.519 177.300 0.005 0.000 1.239 6 P CA -0.521 62.581 63.100 0.003 0.000 0.789 6 P CB 0.900 32.601 31.700 0.002 0.000 0.933 7 E N 1.336 121.540 120.200 0.007 0.000 2.398 7 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 7 E C -0.416 176.190 176.600 0.011 0.000 1.046 7 E CA -0.182 56.224 56.400 0.011 0.000 0.908 7 E CB 0.430 30.139 29.700 0.016 0.000 0.963 7 E HN 0.339 nan 8.360 nan 0.000 0.431 8 T N 6.148 120.709 114.554 0.013 0.000 2.902 8 T HA 0.122 4.471 4.350 -0.000 0.000 0.301 8 T C -2.117 172.595 174.700 0.019 0.000 1.012 8 T CA -0.985 61.122 62.100 0.012 0.000 1.151 8 T CB 0.483 69.356 68.868 0.010 0.000 0.946 8 T HN 0.414 nan 8.240 nan 0.000 0.542 9 P HA 0.202 nan 4.420 nan 0.000 0.271 9 P C -0.087 177.229 177.300 0.027 0.000 1.218 9 P CA -0.452 62.658 63.100 0.016 0.000 0.780 9 P CB 0.622 32.327 31.700 0.008 0.000 0.901 10 S N 1.562 117.285 115.700 0.037 0.000 2.593 10 S HA 0.191 4.661 4.470 -0.000 0.000 0.269 10 S C -0.339 174.285 174.600 0.040 0.000 1.334 10 S CA -0.291 57.945 58.200 0.061 0.000 1.015 10 S CB -0.114 63.131 63.200 0.076 0.000 0.912 10 S HN 0.353 nan 8.310 nan 0.000 0.541 11 Q N 1.190 121.020 119.800 0.049 0.000 2.416 11 Q HA 0.261 4.601 4.340 -0.000 0.000 0.281 11 Q C -0.579 175.451 176.000 0.050 0.000 1.067 11 Q CA -0.647 55.175 55.803 0.032 0.000 0.809 11 Q CB 1.528 30.275 28.738 0.016 0.000 1.418 11 Q HN 0.724 nan 8.270 nan 0.000 0.411 12 T N 0.141 114.715 114.554 0.034 0.000 2.940 12 T HA 0.198 4.547 4.350 -0.000 0.000 0.309 12 T C 1.212 175.930 174.700 0.030 0.000 1.056 12 T CA 0.739 62.864 62.100 0.042 0.000 1.137 12 T CB 0.525 69.398 68.868 0.010 0.000 0.976 12 T HN 0.630 nan 8.240 nan 0.000 0.547 13 A N 3.692 126.543 122.820 0.052 0.000 2.070 13 A HA 0.431 4.751 4.320 -0.000 0.000 0.220 13 A C 1.441 178.989 177.584 -0.061 0.000 1.159 13 A CA 1.092 53.113 52.037 -0.027 0.000 0.656 13 A CB -1.399 17.564 19.000 -0.061 0.000 0.800 13 A HN 1.958 nan 8.150 nan 0.000 0.453 14 G N -1.749 107.019 108.800 -0.052 0.000 2.781 14 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.683 14 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.683 14 G C -1.269 173.517 174.900 -0.190 0.000 1.390 14 G CA -0.195 44.841 45.100 -0.107 0.000 0.850 14 G HN 0.186 nan 8.290 nan 0.000 0.557 15 P HA -0.041 nan 4.420 nan 0.000 0.221 15 P C 0.772 177.768 177.300 -0.506 0.000 1.150 15 P CA 1.531 64.321 63.100 -0.517 0.000 0.800 15 P CB -0.016 31.201 31.700 -0.806 0.000 0.787 16 Y N -1.073 119.227 120.300 -0.000 0.000 2.532 16 Y HA 0.144 4.694 4.550 -0.001 0.000 0.283 16 Y C 2.260 178.125 175.900 -0.058 0.000 1.181 16 Y CA -0.907 57.204 58.100 0.019 0.000 1.256 16 Y CB -1.274 37.186 38.460 -0.000 0.000 1.112 16 Y HN -0.224 nan 8.280 nan 0.000 0.521 17 V N 0.224 120.060 119.914 -0.130 0.000 2.527 17 V HA -0.377 3.743 4.120 -0.000 0.000 0.255 17 V C 1.846 177.756 176.094 -0.306 0.000 1.081 17 V CA 2.343 64.462 62.300 -0.301 0.000 1.092 17 V CB -0.259 31.289 31.823 -0.457 0.000 0.673 17 V HN 0.548 nan 8.190 nan 0.000 0.470 18 H N 0.578 119.676 119.070 0.046 0.000 2.319 18 H HA -0.150 4.405 4.556 -0.000 0.000 0.299 18 H C 2.271 177.609 175.328 0.015 0.000 1.092 18 H CA 2.327 58.422 56.048 0.077 0.000 1.302 18 H CB -0.521 29.380 29.762 0.230 0.000 1.373 18 H HN 0.626 nan 8.280 nan 0.000 0.497 19 I N -0.951 119.708 120.570 0.148 0.000 2.315 19 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 19 I C 2.190 178.301 176.117 -0.010 0.000 1.125 19 I CA 2.047 63.384 61.300 0.060 0.000 1.392 19 I CB -0.481 37.550 38.000 0.051 0.000 1.065 19 I HN 0.271 nan 8.210 nan 0.000 0.424 20 G N 1.346 110.112 108.800 -0.058 0.000 2.576 20 G HA2 0.218 4.178 3.960 -0.000 0.000 0.210 20 G HA3 0.218 4.178 3.960 -0.000 0.000 0.210 20 G C 1.510 176.335 174.900 -0.126 0.000 1.143 20 G CA 0.202 45.242 45.100 -0.100 0.000 0.819 20 G HN 0.418 nan 8.290 nan 0.000 0.534 21 L N -0.329 120.779 121.223 -0.190 0.000 2.817 21 L HA 0.513 4.853 4.340 -0.000 0.000 0.248 21 L C 0.888 177.783 176.870 0.042 0.000 1.133 21 L CA 0.208 54.946 54.840 -0.169 0.000 0.935 21 L CB 0.872 42.556 42.059 -0.625 0.000 1.266 21 L HN 0.201 nan 8.230 nan 0.000 0.535 22 A N -0.054 122.784 122.820 0.030 0.000 3.409 22 A HA 0.418 4.738 4.320 -0.000 0.000 0.282 22 A C 0.506 178.032 177.584 -0.097 0.000 1.064 22 A CA -0.331 51.702 52.037 -0.007 0.000 0.889 22 A CB 0.159 19.414 19.000 0.425 0.000 1.251 22 A HN 0.061 nan 8.150 nan 0.000 0.538 23 L N 0.548 121.677 121.223 -0.157 0.000 2.013 23 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 23 L C 2.683 179.469 176.870 -0.140 0.000 1.073 23 L CA 2.662 57.435 54.840 -0.113 0.000 0.753 23 L CB -0.514 41.487 42.059 -0.097 0.000 0.890 23 L HN 0.741 nan 8.230 nan 0.000 0.432 24 E N 0.275 120.311 120.200 -0.273 0.000 2.035 24 E HA -0.286 4.064 4.350 -0.000 0.000 0.204 24 E C 2.189 178.694 176.600 -0.159 0.000 1.025 24 E CA 1.731 57.990 56.400 -0.234 0.000 0.835 24 E CB -1.466 28.019 29.700 -0.359 0.000 0.764 24 E HN 0.374 nan 8.360 nan 0.000 0.457 25 A N 1.452 124.149 122.820 -0.205 0.000 1.948 25 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 25 A C 2.462 180.008 177.584 -0.063 0.000 1.177 25 A CA 2.841 54.754 52.037 -0.207 0.000 0.636 25 A CB -1.085 17.762 19.000 -0.254 0.000 0.815 25 A HN 0.449 nan 8.150 nan 0.000 0.449 26 A N -1.737 121.121 122.820 0.063 0.000 2.121 26 A HA 0.344 4.664 4.320 -0.000 0.000 0.218 26 A C 1.901 179.550 177.584 0.109 0.000 1.154 26 A CA 1.421 53.562 52.037 0.173 0.000 0.679 26 A CB -1.094 18.003 19.000 0.162 0.000 0.795 26 A HN 2.084 nan 8.150 nan 0.000 0.458 27 G N -0.718 108.105 108.800 0.038 0.000 2.212 27 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.255 27 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.255 27 G C -0.421 174.483 174.900 0.008 0.000 1.062 27 G CA 0.201 45.314 45.100 0.022 0.000 0.815 27 G HN 0.537 nan 8.290 nan 0.000 0.497 28 N N 0.087 118.782 118.700 -0.009 0.000 2.381 28 N HA 0.677 5.417 4.740 -0.000 0.000 0.294 28 N C -2.659 172.832 175.510 -0.032 0.000 1.216 28 N CA -1.731 51.309 53.050 -0.016 0.000 0.803 28 N CB 1.630 40.110 38.487 -0.012 0.000 1.372 28 N HN 0.049 nan 8.380 nan 0.000 0.500 29 P HA 0.083 nan 4.420 nan 0.000 0.271 29 P C 0.050 177.327 177.300 -0.038 0.000 1.216 29 P CA -0.066 63.016 63.100 -0.030 0.000 0.771 29 P CB 0.041 31.729 31.700 -0.020 0.000 0.864 30 T N 1.338 115.864 114.554 -0.046 0.000 2.824 30 T HA 0.467 4.817 4.350 -0.000 0.000 0.277 30 T C 0.488 175.172 174.700 -0.027 0.000 0.975 30 T CA -0.726 61.343 62.100 -0.051 0.000 0.966 30 T CB 0.987 69.812 68.868 -0.071 0.000 1.054 30 T HN 0.269 nan 8.240 nan 0.000 0.533 31 R N -0.150 120.339 120.500 -0.018 0.000 2.691 31 R HA 0.333 4.673 4.340 -0.000 0.000 0.259 31 R C 1.190 177.496 176.300 0.009 0.000 1.048 31 R CA -0.871 55.228 56.100 -0.003 0.000 1.086 31 R CB 0.466 30.766 30.300 0.001 0.000 1.166 31 R HN 0.693 nan 8.270 nan 0.000 0.526 32 D N 1.063 121.473 120.400 0.016 0.000 2.133 32 D HA -0.180 4.460 4.640 -0.000 0.000 0.192 32 D C -0.136 176.189 176.300 0.041 0.000 1.001 32 D CA 1.786 55.801 54.000 0.025 0.000 0.844 32 D CB 0.375 41.190 40.800 0.024 0.000 0.944 32 D HN 0.365 nan 8.370 nan 0.000 0.447 33 Q N 0.346 120.177 119.800 0.051 0.000 2.321 33 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 33 Q C -0.777 175.281 176.000 0.096 0.000 1.032 33 Q CA -0.538 55.316 55.803 0.086 0.000 0.784 33 Q CB 2.520 31.317 28.738 0.098 0.000 1.264 33 Q HN -0.021 nan 8.270 nan 0.000 0.448 34 E N 2.231 122.511 120.200 0.134 0.000 2.340 34 E HA 0.460 4.810 4.350 -0.000 0.000 0.273 34 E C -0.813 175.945 176.600 0.264 0.000 0.891 34 E CA -0.763 55.725 56.400 0.148 0.000 0.757 34 E CB 2.416 32.164 29.700 0.080 0.000 1.231 34 E HN 0.529 nan 8.360 nan 0.000 0.439 35 I N 1.858 122.593 120.570 0.275 0.000 2.304 35 I HA 0.334 4.503 4.170 -0.000 0.000 0.291 35 I C 0.225 176.648 176.117 0.510 0.000 1.018 35 I CA -0.360 61.154 61.300 0.357 0.000 1.260 35 I CB 0.828 38.943 38.000 0.191 0.000 1.390 35 I HN 0.264 nan 8.210 nan 0.000 0.475 36 W N 5.747 127.159 121.300 0.185 0.000 3.698 36 W HA 0.189 4.849 4.660 -0.001 0.000 0.348 36 W C 0.302 176.887 176.519 0.110 0.000 1.157 36 W CA -0.570 56.856 57.345 0.135 0.000 0.951 36 W CB 1.361 30.901 29.460 0.133 0.000 1.671 36 W HN 0.547 nan 8.180 nan 0.000 0.615 37 N N 1.699 120.091 118.700 -0.513 0.000 2.421 37 N HA -0.014 4.725 4.740 -0.000 0.000 0.201 37 N C -0.180 175.328 175.510 -0.003 0.000 1.198 37 N CA 0.170 52.992 53.050 -0.379 0.000 0.838 37 N CB -0.215 37.906 38.487 -0.610 0.000 1.011 37 N HN 0.218 nan 8.380 nan 0.000 0.463 38 R N 0.432 120.994 120.500 0.104 0.000 2.423 38 R HA 0.292 4.631 4.340 -0.000 0.000 0.293 38 R C 0.090 176.459 176.300 0.115 0.000 1.196 38 R CA -0.428 55.771 56.100 0.165 0.000 1.262 38 R CB 0.131 30.520 30.300 0.149 0.000 1.116 38 R HN -0.014 nan 8.270 nan 0.000 0.566 39 L N 1.976 123.252 121.223 0.089 0.000 2.156 39 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 39 L C 0.785 177.671 176.870 0.027 0.000 1.095 39 L CA 1.275 56.099 54.840 -0.027 0.000 0.770 39 L CB -0.076 41.955 42.059 -0.046 0.000 0.914 39 L HN 0.561 nan 8.230 nan 0.000 0.439 40 A N -0.881 122.071 122.820 0.219 0.000 2.350 40 A HA 0.575 4.894 4.320 -0.000 0.000 0.324 40 A C -0.276 177.448 177.584 0.234 0.000 1.118 40 A CA -0.624 51.595 52.037 0.303 0.000 0.783 40 A CB 0.782 19.909 19.000 0.213 0.000 1.236 40 A HN 0.024 nan 8.150 nan 0.000 0.457 41 K N 2.550 123.083 120.400 0.222 0.000 2.118 41 K HA 0.369 4.689 4.320 -0.000 0.000 0.267 41 K C -1.638 175.101 176.600 0.232 0.000 0.991 41 K CA -2.041 54.346 56.287 0.168 0.000 0.916 41 K CB 1.280 33.844 32.500 0.107 0.000 1.041 41 K HN 0.385 nan 8.250 nan 0.000 0.455 42 P HA -0.269 nan 4.420 nan 0.000 0.219 42 P C 0.353 177.627 177.300 -0.043 0.000 1.153 42 P CA 1.651 64.737 63.100 -0.023 0.000 0.865 42 P CB 0.048 31.720 31.700 -0.047 0.000 0.788 43 D N -1.220 119.208 120.400 0.048 0.000 2.370 43 D HA 0.167 4.806 4.640 -0.000 0.000 0.230 43 D C 0.190 176.554 176.300 0.108 0.000 1.143 43 D CA -0.362 53.666 54.000 0.047 0.000 0.834 43 D CB -0.269 40.544 40.800 0.022 0.000 0.944 43 D HN 0.028 nan 8.370 nan 0.000 0.504 44 A N 1.827 124.777 122.820 0.217 0.000 2.331 44 A HA 0.511 4.831 4.320 -0.000 0.000 0.283 44 A C -2.311 175.366 177.584 0.154 0.000 1.142 44 A CA -1.231 50.901 52.037 0.158 0.000 0.812 44 A CB 0.403 19.490 19.000 0.145 0.000 1.074 44 A HN 0.097 nan 8.150 nan 0.000 0.497 45 P HA 0.483 nan 4.420 nan 0.000 0.272 45 P C 0.418 177.638 177.300 -0.133 0.000 1.223 45 P CA 1.027 64.108 63.100 -0.031 0.000 0.784 45 P CB 0.910 32.574 31.700 -0.060 0.000 0.923 46 G N 0.720 109.461 108.800 -0.098 0.000 2.479 46 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 46 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 46 G C -1.228 173.621 174.900 -0.085 0.000 1.295 46 G CA -0.795 44.207 45.100 -0.165 0.000 0.922 46 G HN 0.688 nan 8.290 nan 0.000 0.582 47 E N 0.505 120.636 120.200 -0.114 0.000 2.129 47 E HA 0.246 4.596 4.350 -0.000 0.000 0.283 47 E C 0.236 176.807 176.600 -0.048 0.000 1.080 47 E CA -0.515 55.866 56.400 -0.032 0.000 0.867 47 E CB 0.023 29.686 29.700 -0.061 0.000 1.056 47 E HN 0.482 nan 8.360 nan 0.000 0.404 48 H N 5.192 124.242 119.070 -0.033 0.000 2.848 48 H HA 0.180 4.735 4.556 -0.000 0.000 0.341 48 H C 0.436 175.785 175.328 0.035 0.000 1.060 48 H CA 0.360 56.412 56.048 0.007 0.000 1.444 48 H CB 0.559 30.339 29.762 0.030 0.000 1.446 48 H HN 0.492 nan 8.280 nan 0.000 0.583 49 I N 0.559 121.201 120.570 0.119 0.000 2.994 49 I HA 0.398 4.568 4.170 -0.000 0.000 0.306 49 I C -1.494 174.714 176.117 0.151 0.000 1.195 49 I CA -1.365 60.026 61.300 0.152 0.000 1.001 49 I CB 2.451 40.579 38.000 0.213 0.000 1.244 49 I HN 0.272 nan 8.210 nan 0.000 0.437 50 L N 4.452 125.756 121.223 0.135 0.000 2.322 50 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 50 L C -1.562 175.359 176.870 0.085 0.000 1.014 50 L CA -0.236 54.631 54.840 0.045 0.000 0.815 50 L CB 1.591 43.664 42.059 0.023 0.000 1.247 50 L HN 0.638 nan 8.230 nan 0.000 0.421 51 L N 6.346 127.591 121.223 0.036 0.000 2.346 51 L HA 0.694 5.034 4.340 -0.000 0.000 0.274 51 L C -0.960 175.810 176.870 -0.167 0.000 1.007 51 L CA -0.907 53.991 54.840 0.097 0.000 0.818 51 L CB 1.880 44.103 42.059 0.273 0.000 1.284 51 L HN 0.599 nan 8.230 nan 0.000 0.424 52 L N 0.421 121.409 121.223 -0.392 0.000 2.540 52 L HA 1.037 5.377 4.340 -0.000 0.000 0.256 52 L C -0.749 175.512 176.870 -1.014 0.000 1.001 52 L CA -0.333 53.974 54.840 -0.889 0.000 0.843 52 L CB 1.244 43.035 42.059 -0.446 0.000 1.436 52 L HN 0.659 nan 8.230 nan 0.000 0.410 53 G N 0.598 108.544 108.800 -1.424 0.000 2.495 53 G HA2 0.565 4.525 3.960 -0.000 0.000 0.294 53 G HA3 0.565 4.525 3.960 -0.000 0.000 0.294 53 G C -2.089 172.475 174.900 -0.561 0.000 1.397 53 G CA -0.521 44.153 45.100 -0.710 0.000 0.790 53 G HN 0.753 nan 8.290 nan 0.000 0.486 54 Q N -1.261 118.448 119.800 -0.152 0.000 2.451 54 Q HA 0.680 5.020 4.340 -0.000 0.000 0.281 54 Q C -1.201 174.745 176.000 -0.090 0.000 1.099 54 Q CA -0.946 54.769 55.803 -0.148 0.000 0.806 54 Q CB 3.347 31.925 28.738 -0.267 0.000 1.419 54 Q HN 0.389 nan 8.270 nan 0.000 0.427 55 V N 1.851 121.652 119.914 -0.188 0.000 2.495 55 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 55 V C -1.401 174.505 176.094 -0.313 0.000 1.031 55 V CA -0.690 61.554 62.300 -0.093 0.000 0.871 55 V CB 0.834 32.700 31.823 0.071 0.000 0.988 55 V HN 0.612 nan 8.190 nan 0.000 0.432 56 Y N 2.411 122.754 120.300 0.071 0.000 2.393 56 Y HA 0.519 5.068 4.550 -0.001 0.000 0.341 56 Y C 0.366 176.297 175.900 0.052 0.000 0.988 56 Y CA -1.203 56.931 58.100 0.056 0.000 1.078 56 Y CB 1.455 39.925 38.460 0.017 0.000 1.203 56 Y HN 0.836 nan 8.280 nan 0.000 0.453 57 D N 0.246 120.765 120.400 0.198 0.000 2.433 57 D HA 0.166 4.806 4.640 -0.000 0.000 0.255 57 D C 1.485 177.837 176.300 0.086 0.000 1.226 57 D CA -0.301 53.774 54.000 0.125 0.000 1.015 57 D CB 0.493 41.359 40.800 0.111 0.000 1.091 57 D HN 0.657 nan 8.370 nan 0.000 0.527 58 G N -0.804 108.026 108.800 0.049 0.000 2.479 58 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 58 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 58 G C 0.997 175.877 174.900 -0.034 0.000 1.115 58 G CA 0.290 45.399 45.100 0.015 0.000 0.757 58 G HN 0.499 nan 8.290 nan 0.000 0.560 59 N N 0.184 118.840 118.700 -0.073 0.000 2.280 59 N HA 0.142 4.882 4.740 -0.000 0.000 0.192 59 N C 1.652 176.932 175.510 -0.383 0.000 1.109 59 N CA 0.802 53.719 53.050 -0.221 0.000 0.855 59 N CB 0.606 38.948 38.487 -0.243 0.000 0.974 59 N HN 0.377 nan 8.380 nan 0.000 0.482 60 G N 0.394 109.081 108.800 -0.188 0.000 2.176 60 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.253 60 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.253 60 G C -0.222 174.743 174.900 0.109 0.000 0.979 60 G CA -0.027 45.010 45.100 -0.106 0.000 0.641 60 G HN 0.548 nan 8.290 nan 0.000 0.530 61 H N -0.282 118.912 119.070 0.207 0.000 2.525 61 H HA 0.536 5.092 4.556 -0.001 0.000 0.339 61 H C 0.992 176.412 175.328 0.153 0.000 1.109 61 H CA -0.938 55.217 56.048 0.177 0.000 1.352 61 H CB 1.013 30.832 29.762 0.095 0.000 1.461 61 H HN 0.154 nan 8.280 nan 0.000 0.533 62 L N 3.176 124.518 121.223 0.198 0.000 2.499 62 L HA -0.013 4.327 4.340 -0.000 0.000 0.273 62 L C -0.213 176.670 176.870 0.023 0.000 1.195 62 L CA -0.201 54.609 54.840 -0.050 0.000 0.882 62 L CB 0.477 42.502 42.059 -0.055 0.000 1.133 62 L HN 0.417 nan 8.230 nan 0.000 0.483 63 V N 5.835 125.741 119.914 -0.014 0.000 2.320 63 V HA 0.163 4.283 4.120 -0.000 0.000 0.265 63 V C 1.138 177.291 176.094 0.098 0.000 1.048 63 V CA -0.168 62.167 62.300 0.058 0.000 0.865 63 V CB 0.719 32.580 31.823 0.064 0.000 1.043 63 V HN 0.711 nan 8.190 nan 0.000 0.474 64 R N 2.063 122.642 120.500 0.131 0.000 2.310 64 R HA 0.047 4.387 4.340 -0.000 0.000 0.202 64 R C 0.289 176.811 176.300 0.368 0.000 0.933 64 R CA 0.536 56.766 56.100 0.216 0.000 1.054 64 R CB 0.192 30.615 30.300 0.205 0.000 0.985 64 R HN 0.843 nan 8.270 nan 0.000 0.489 65 D N -0.714 119.878 120.400 0.320 0.000 2.623 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.252 65 D C -0.101 176.427 176.300 0.380 0.000 1.294 65 D CA -0.400 53.874 54.000 0.458 0.000 0.824 65 D CB 0.130 41.085 40.800 0.258 0.000 1.070 65 D HN -0.067 nan 8.370 nan 0.000 0.487 66 S N -0.097 115.798 115.700 0.325 0.000 2.592 66 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 66 S C -0.363 174.443 174.600 0.344 0.000 1.326 66 S CA -0.863 57.495 58.200 0.264 0.000 1.024 66 S CB 0.880 64.182 63.200 0.169 0.000 0.921 66 S HN 0.257 nan 8.310 nan 0.000 0.527 67 F N 2.378 122.414 119.950 0.143 0.000 2.547 67 F HA 0.733 5.259 4.527 -0.000 0.000 0.316 67 F C -1.970 173.922 175.800 0.154 0.000 1.121 67 F CA -1.160 56.922 58.000 0.137 0.000 0.911 67 F CB 1.128 40.164 39.000 0.061 0.000 1.179 67 F HN 0.529 nan 8.300 nan 0.000 0.443 68 L N 4.651 125.377 121.223 -0.828 0.000 2.354 68 L HA 0.584 4.923 4.340 -0.000 0.000 0.264 68 L C -0.954 175.409 176.870 -0.846 0.000 1.008 68 L CA -0.852 53.601 54.840 -0.646 0.000 0.819 68 L CB 2.242 43.913 42.059 -0.646 0.000 1.339 68 L HN 0.580 nan 8.230 nan 0.000 0.420 69 E N 0.918 120.862 120.200 -0.427 0.000 2.248 69 E HA 0.723 5.073 4.350 -0.000 0.000 0.267 69 E C -1.303 175.151 176.600 -0.244 0.000 0.877 69 E CA -0.855 55.331 56.400 -0.357 0.000 0.759 69 E CB 3.085 32.789 29.700 0.008 0.000 1.182 69 E HN 0.418 nan 8.360 nan 0.000 0.418 70 V N -0.627 119.077 119.914 -0.351 0.000 2.914 70 V HA 0.697 4.817 4.120 -0.000 0.000 0.314 70 V C -1.126 175.037 176.094 0.115 0.000 1.084 70 V CA -0.816 61.418 62.300 -0.111 0.000 0.963 70 V CB 2.368 34.088 31.823 -0.172 0.000 1.025 70 V HN 0.828 nan 8.190 nan 0.000 0.432 71 W N 4.863 126.189 121.300 0.043 0.000 3.211 71 W HA 0.707 5.367 4.660 0.000 0.000 0.335 71 W C -1.663 175.003 176.519 0.244 0.000 1.113 71 W CA -0.403 57.062 57.345 0.201 0.000 1.235 71 W CB 2.184 31.797 29.460 0.255 0.000 1.365 71 W HN 1.070 nan 8.180 nan 0.000 0.476 72 Q N 3.655 123.356 119.800 -0.164 0.000 2.575 72 Q HA 0.754 5.094 4.340 -0.000 0.000 0.290 72 Q C -1.400 174.208 176.000 -0.653 0.000 0.963 72 Q CA -0.970 54.687 55.803 -0.243 0.000 0.783 72 Q CB 1.781 30.442 28.738 -0.128 0.000 1.467 72 Q HN 0.417 nan 8.270 nan 0.000 0.402 73 A N 0.989 123.198 122.820 -1.019 0.000 2.296 73 A HA 0.493 4.812 4.320 -0.000 0.000 0.264 73 A C -0.380 176.895 177.584 -0.514 0.000 1.097 73 A CA 0.169 51.542 52.037 -1.107 0.000 0.811 73 A CB -0.019 18.395 19.000 -0.977 0.000 1.072 73 A HN 0.860 nan 8.150 nan 0.000 0.495 74 D N -0.883 119.246 120.400 -0.451 0.000 2.451 74 D HA 0.440 5.080 4.640 -0.000 0.000 0.259 74 D C 1.030 177.013 176.300 -0.528 0.000 1.201 74 D CA 0.101 53.714 54.000 -0.645 0.000 1.028 74 D CB 0.406 40.919 40.800 -0.477 0.000 1.095 74 D HN 0.469 nan 8.370 nan 0.000 0.539 75 A N -0.112 122.379 122.820 -0.549 0.000 2.084 75 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 75 A C 1.446 178.867 177.584 -0.272 0.000 1.161 75 A CA 1.194 53.005 52.037 -0.376 0.000 0.653 75 A CB -0.765 18.038 19.000 -0.328 0.000 0.802 75 A HN 0.557 nan 8.150 nan 0.000 0.457 76 N N -0.540 118.010 118.700 -0.250 0.000 2.322 76 N HA 0.160 4.900 4.740 -0.000 0.000 0.194 76 N C 0.923 176.324 175.510 -0.181 0.000 1.126 76 N CA 0.885 53.829 53.050 -0.177 0.000 0.845 76 N CB 0.200 38.608 38.487 -0.132 0.000 0.976 76 N HN 0.611 nan 8.380 nan 0.000 0.475 77 G N 1.334 109.984 108.800 -0.251 0.000 2.289 77 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.280 77 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.280 77 G C -0.325 174.416 174.900 -0.265 0.000 1.089 77 G CA 0.069 45.005 45.100 -0.273 0.000 0.939 77 G HN 0.432 nan 8.290 nan 0.000 0.499 78 E N -0.822 119.194 120.200 -0.308 0.000 2.234 78 E HA 0.596 4.946 4.350 -0.000 0.000 0.266 78 E C -0.678 175.745 176.600 -0.294 0.000 0.877 78 E CA -1.054 55.224 56.400 -0.203 0.000 0.758 78 E CB 1.076 30.714 29.700 -0.102 0.000 1.170 78 E HN 0.213 nan 8.360 nan 0.000 0.415 79 Y N 2.563 122.811 120.300 -0.086 0.000 2.404 79 Y HA 0.123 4.673 4.550 -0.000 0.000 0.344 79 Y C 0.112 175.995 175.900 -0.029 0.000 0.995 79 Y CA -0.330 57.672 58.100 -0.163 0.000 1.201 79 Y CB 1.003 39.394 38.460 -0.116 0.000 1.151 79 Y HN 0.282 nan 8.280 nan 0.000 0.517 80 Q N 4.265 124.116 119.800 0.086 0.000 2.571 80 Q HA 0.044 4.384 4.340 -0.000 0.000 0.222 80 Q C 0.518 176.669 176.000 0.252 0.000 1.167 80 Q CA -0.180 55.710 55.803 0.145 0.000 0.966 80 Q CB 0.608 29.421 28.738 0.125 0.000 1.274 80 Q HN 0.826 nan 8.270 nan 0.000 0.552 81 D N 0.626 121.234 120.400 0.346 0.000 2.183 81 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 81 D C 0.292 176.760 176.300 0.281 0.000 0.969 81 D CA 0.275 54.537 54.000 0.437 0.000 0.842 81 D CB 0.185 41.214 40.800 0.381 0.000 0.957 81 D HN 0.275 nan 8.370 nan 0.000 0.484 82 A N 0.698 123.632 122.820 0.190 0.000 2.655 82 A HA 0.120 4.440 4.320 -0.000 0.000 0.297 82 A C -0.711 176.955 177.584 0.138 0.000 1.461 82 A CA -0.441 51.680 52.037 0.139 0.000 1.146 82 A CB -1.365 17.689 19.000 0.091 0.000 1.108 82 A HN 0.286 nan 8.150 nan 0.000 0.550 83 Y N 3.478 123.821 120.300 0.072 0.000 2.569 83 Y HA 0.212 4.762 4.550 -0.000 0.000 0.332 83 Y C 0.282 176.213 175.900 0.052 0.000 1.120 83 Y CA 0.896 59.038 58.100 0.069 0.000 1.416 83 Y CB 0.194 38.691 38.460 0.062 0.000 1.210 83 Y HN 0.705 nan 8.280 nan 0.000 0.528 84 N N 5.731 124.162 118.700 -0.448 0.000 2.406 84 N HA 0.149 4.889 4.740 -0.000 0.000 0.283 84 N C -0.218 175.081 175.510 -0.351 0.000 1.074 84 N CA -0.498 52.406 53.050 -0.244 0.000 0.916 84 N CB 1.300 39.727 38.487 -0.100 0.000 1.639 84 N HN 0.802 nan 8.380 nan 0.000 0.485 85 L N 1.807 122.919 121.223 -0.185 0.000 2.551 85 L HA 0.030 4.370 4.340 -0.000 0.000 0.228 85 L C 1.584 178.414 176.870 -0.066 0.000 1.153 85 L CA 0.837 55.612 54.840 -0.108 0.000 0.851 85 L CB 0.060 42.130 42.059 0.018 0.000 0.959 85 L HN 0.590 nan 8.230 nan 0.000 0.451 86 E N -0.277 119.885 120.200 -0.063 0.000 2.122 86 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 86 E C 0.427 177.007 176.600 -0.033 0.000 0.977 86 E CA -0.163 56.219 56.400 -0.030 0.000 0.820 86 E CB 0.221 29.911 29.700 -0.016 0.000 0.770 86 E HN 0.446 nan 8.360 nan 0.000 0.462 87 N N 0.569 119.230 118.700 -0.066 0.000 2.283 87 N HA -0.109 4.631 4.740 -0.000 0.000 0.236 87 N C 0.481 175.986 175.510 -0.009 0.000 1.252 87 N CA 0.512 53.535 53.050 -0.045 0.000 0.856 87 N CB 0.643 39.074 38.487 -0.094 0.000 1.099 87 N HN 0.101 nan 8.380 nan 0.000 0.444 88 A N 0.934 123.781 122.820 0.045 0.000 2.016 88 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 88 A C 0.333 178.018 177.584 0.169 0.000 1.162 88 A CA 0.845 52.938 52.037 0.092 0.000 0.662 88 A CB -0.038 19.020 19.000 0.096 0.000 0.812 88 A HN 0.553 nan 8.150 nan 0.000 0.450 89 F N 0.115 120.045 119.950 -0.033 0.000 2.561 89 F HA 0.527 5.054 4.527 -0.000 0.000 0.313 89 F C -1.482 174.289 175.800 -0.048 0.000 1.126 89 F CA -1.470 56.502 58.000 -0.045 0.000 0.918 89 F CB 1.497 40.456 39.000 -0.069 0.000 1.199 89 F HN -0.056 nan 8.300 nan 0.000 0.444 90 N N 3.235 121.301 118.700 -1.056 0.000 2.314 90 N HA 0.215 4.955 4.740 -0.000 0.000 0.294 90 N C -0.079 174.748 175.510 -1.139 0.000 1.029 90 N CA -0.348 52.262 53.050 -0.733 0.000 0.845 90 N CB 2.201 40.455 38.487 -0.389 0.000 1.321 90 N HN 0.571 nan 8.380 nan 0.000 0.481 91 S N 0.760 116.170 115.700 -0.484 0.000 2.489 91 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 91 S C 0.238 174.894 174.600 0.093 0.000 0.995 91 S CA 0.448 58.472 58.200 -0.295 0.000 0.934 91 S CB -0.056 62.874 63.200 -0.451 0.000 0.771 91 S HN 0.533 nan 8.310 nan 0.000 0.522 92 F N 0.707 120.795 119.950 0.229 0.000 2.492 92 F HA 0.691 5.217 4.527 -0.000 0.000 0.327 92 F C 0.219 176.154 175.800 0.225 0.000 1.079 92 F CA -0.334 57.890 58.000 0.373 0.000 0.967 92 F CB 1.442 40.700 39.000 0.430 0.000 1.169 92 F HN 0.008 nan 8.300 nan 0.000 0.472 93 G N 4.226 112.594 108.800 -0.720 0.000 2.623 93 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 93 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 93 G C -2.042 172.352 174.900 -0.844 0.000 1.437 93 G CA -1.124 43.656 45.100 -0.534 0.000 0.798 93 G HN 0.698 nan 8.290 nan 0.000 0.488 94 R N -0.634 119.581 120.500 -0.476 0.000 2.698 94 R HA 0.804 5.144 4.340 -0.000 0.000 0.275 94 R C -1.171 174.746 176.300 -0.638 0.000 1.001 94 R CA -0.766 55.069 56.100 -0.440 0.000 0.896 94 R CB 2.505 32.822 30.300 0.027 0.000 1.218 94 R HN 0.648 nan 8.270 nan 0.000 0.462 95 T N -0.255 113.875 114.554 -0.706 0.000 2.762 95 T HA 0.838 5.188 4.350 -0.000 0.000 0.301 95 T C -1.776 172.755 174.700 -0.281 0.000 1.299 95 T CA -0.318 61.303 62.100 -0.799 0.000 1.005 95 T CB 1.968 70.518 68.868 -0.530 0.000 1.377 95 T HN 0.739 nan 8.240 nan 0.000 0.504 96 A N 0.832 123.682 122.820 0.050 0.000 2.602 96 A HA 0.806 5.126 4.320 -0.000 0.000 0.290 96 A C -0.314 177.459 177.584 0.315 0.000 1.114 96 A CA -0.382 51.847 52.037 0.319 0.000 0.683 96 A CB 1.087 20.494 19.000 0.678 0.000 1.281 96 A HN 1.164 nan 8.150 nan 0.000 0.416 97 T N -0.460 114.284 114.554 0.317 0.000 2.875 97 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 97 T C 0.404 175.157 174.700 0.088 0.000 0.995 97 T CA 0.248 62.497 62.100 0.249 0.000 1.060 97 T CB 0.767 69.795 68.868 0.266 0.000 0.967 97 T HN 1.496 nan 8.240 nan 0.000 0.476 98 T N 1.080 115.649 114.554 0.025 0.000 2.916 98 T HA 0.185 4.535 4.350 -0.000 0.000 0.303 98 T C 0.694 175.402 174.700 0.014 0.000 1.025 98 T CA -0.649 61.388 62.100 -0.105 0.000 1.142 98 T CB -0.094 68.755 68.868 -0.033 0.000 0.947 98 T HN 0.426 nan 8.240 nan 0.000 0.544 99 F N 1.433 121.403 119.950 0.033 0.000 2.365 99 F HA 0.016 4.542 4.527 -0.000 0.000 0.300 99 F C 2.074 177.890 175.800 0.026 0.000 1.090 99 F CA 0.359 58.374 58.000 0.026 0.000 1.408 99 F CB -0.812 38.193 39.000 0.009 0.000 1.060 99 F HN 0.724 nan 8.300 nan 0.000 0.534 100 D N 0.546 121.039 120.400 0.156 0.000 2.196 100 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 100 D C 2.192 178.534 176.300 0.069 0.000 1.028 100 D CA 0.996 55.055 54.000 0.097 0.000 0.924 100 D CB -0.977 39.864 40.800 0.068 0.000 1.025 100 D HN 0.127 nan 8.370 nan 0.000 0.438 101 A N 0.041 122.887 122.820 0.045 0.000 1.969 101 A HA 0.262 4.582 4.320 -0.000 0.000 0.218 101 A C 1.996 179.592 177.584 0.020 0.000 1.169 101 A CA 2.107 54.160 52.037 0.026 0.000 0.635 101 A CB -1.092 17.914 19.000 0.010 0.000 0.810 101 A HN 0.936 nan 8.150 nan 0.000 0.445 102 G N -0.799 108.024 108.800 0.038 0.000 2.198 102 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 102 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 102 G C -0.131 174.776 174.900 0.012 0.000 1.042 102 G CA 0.587 45.714 45.100 0.045 0.000 0.791 102 G HN 0.807 nan 8.290 nan 0.000 0.502 103 E N -0.185 120.012 120.200 -0.005 0.000 2.227 103 E HA 0.668 5.018 4.350 -0.000 0.000 0.268 103 E C 0.531 177.115 176.600 -0.028 0.000 0.907 103 E CA -1.417 54.923 56.400 -0.100 0.000 0.786 103 E CB 1.301 30.912 29.700 -0.149 0.000 1.191 103 E HN 0.429 nan 8.360 nan 0.000 0.411 104 W N 2.090 123.382 121.300 -0.013 0.000 2.736 104 W HA 0.697 5.357 4.660 -0.000 0.000 0.355 104 W C -1.007 175.478 176.519 -0.057 0.000 1.102 104 W CA -0.923 56.400 57.345 -0.036 0.000 1.164 104 W CB 0.798 30.228 29.460 -0.050 0.000 1.422 104 W HN 0.573 nan 8.180 nan 0.000 0.572 105 T N -0.319 114.392 114.554 0.261 0.000 2.900 105 T HA 0.694 5.044 4.350 -0.000 0.000 0.303 105 T C -1.907 172.851 174.700 0.096 0.000 1.142 105 T CA -0.713 61.422 62.100 0.058 0.000 1.007 105 T CB 2.314 71.122 68.868 -0.100 0.000 1.156 105 T HN 0.602 nan 8.240 nan 0.000 0.490 106 L N 1.347 122.540 121.223 -0.051 0.000 2.466 106 L HA 0.604 4.943 4.340 -0.000 0.000 0.258 106 L C -1.455 175.217 176.870 -0.329 0.000 0.973 106 L CA -0.491 54.286 54.840 -0.105 0.000 0.826 106 L CB 2.251 44.365 42.059 0.090 0.000 1.372 106 L HN 0.890 nan 8.230 nan 0.000 0.409 107 H N 2.765 121.875 119.070 0.067 0.000 2.638 107 H HA 0.591 5.147 4.556 -0.000 0.000 0.317 107 H C -0.712 174.677 175.328 0.101 0.000 1.006 107 H CA -0.256 55.849 56.048 0.095 0.000 1.222 107 H CB 1.930 31.750 29.762 0.097 0.000 1.419 107 H HN 0.680 nan 8.280 nan 0.000 0.489 108 T N 1.527 116.180 114.554 0.164 0.000 2.612 108 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 108 T C -1.046 173.634 174.700 -0.033 0.000 1.148 108 T CA -0.326 61.855 62.100 0.134 0.000 1.077 108 T CB 1.105 70.055 68.868 0.137 0.000 1.591 108 T HN 0.361 nan 8.240 nan 0.000 0.479 109 V N 0.336 120.167 119.914 -0.138 0.000 2.960 109 V HA 0.784 4.904 4.120 -0.000 0.000 0.315 109 V C -0.501 175.427 176.094 -0.276 0.000 1.087 109 V CA -1.059 61.043 62.300 -0.330 0.000 0.982 109 V CB 1.584 33.068 31.823 -0.566 0.000 1.039 109 V HN 0.956 nan 8.190 nan 0.000 0.437 110 K N 4.203 124.414 120.400 -0.316 0.000 2.383 110 K HA 0.389 4.709 4.320 -0.000 0.000 0.286 110 K C -2.297 174.076 176.600 -0.378 0.000 1.051 110 K CA -1.510 54.523 56.287 -0.424 0.000 0.974 110 K CB 0.610 32.799 32.500 -0.520 0.000 0.968 110 K HN 0.707 nan 8.250 nan 0.000 0.475 111 P HA 0.014 nan 4.420 nan 0.000 0.269 111 P C -0.106 177.014 177.300 -0.300 0.000 1.209 111 P CA -0.219 62.686 63.100 -0.325 0.000 0.776 111 P CB 0.867 32.394 31.700 -0.288 0.000 0.876 112 G N 1.187 109.800 108.800 -0.312 0.000 2.580 112 G HA2 0.406 4.365 3.960 -0.000 0.000 0.278 112 G HA3 0.406 4.365 3.960 -0.000 0.000 0.278 112 G C -0.567 174.206 174.900 -0.212 0.000 1.212 112 G CA -0.608 44.349 45.100 -0.238 0.000 0.939 112 G HN 0.358 nan 8.290 nan 0.000 0.513 113 V N 0.280 120.113 119.914 -0.135 0.000 2.498 113 V HA 0.414 4.534 4.120 -0.000 0.000 0.279 113 V C 0.610 176.667 176.094 -0.061 0.000 1.048 113 V CA -0.410 61.846 62.300 -0.072 0.000 0.967 113 V CB 0.815 32.622 31.823 -0.027 0.000 0.988 113 V HN 0.705 nan 8.190 nan 0.000 0.473 114 V N 2.076 121.983 119.914 -0.012 0.000 2.864 114 V HA 0.726 4.845 4.120 -0.000 0.000 0.314 114 V C -0.458 175.684 176.094 0.079 0.000 1.073 114 V CA -1.033 61.289 62.300 0.037 0.000 0.956 114 V CB 2.123 33.997 31.823 0.086 0.000 1.023 114 V HN 0.726 nan 8.190 nan 0.000 0.435 115 N N 2.982 121.721 118.700 0.065 0.000 2.473 115 N HA 0.423 5.163 4.740 -0.000 0.000 0.291 115 N C -0.191 175.351 175.510 0.053 0.000 1.083 115 N CA -0.452 52.630 53.050 0.053 0.000 0.951 115 N CB 0.942 39.450 38.487 0.035 0.000 1.164 115 N HN 1.032 nan 8.380 nan 0.000 0.480 116 N N 0.164 118.885 118.700 0.036 0.000 2.327 116 N HA 0.168 4.908 4.740 -0.000 0.000 0.257 116 N C 0.779 176.295 175.510 0.010 0.000 1.281 116 N CA -0.258 52.800 53.050 0.014 0.000 0.942 116 N CB -0.073 38.411 38.487 -0.006 0.000 1.199 116 N HN 0.434 nan 8.380 nan 0.000 0.532 117 A N -0.605 122.213 122.820 -0.003 0.000 1.978 117 A HA -0.026 4.293 4.320 -0.000 0.000 0.220 117 A C 2.006 179.592 177.584 0.003 0.000 1.170 117 A CA 2.129 54.165 52.037 -0.001 0.000 0.636 117 A CB -1.409 17.586 19.000 -0.008 0.000 0.810 117 A HN 0.901 nan 8.150 nan 0.000 0.448 118 A N -1.954 120.867 122.820 0.002 0.000 2.238 118 A HA 0.408 4.728 4.320 -0.000 0.000 0.208 118 A C 1.773 179.362 177.584 0.007 0.000 1.177 118 A CA 1.181 53.221 52.037 0.004 0.000 0.804 118 A CB -0.930 18.071 19.000 0.002 0.000 0.823 118 A HN 1.914 nan 8.150 nan 0.000 0.482 119 G N -1.701 107.105 108.800 0.011 0.000 2.141 119 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 119 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 119 G C 0.065 174.974 174.900 0.015 0.000 0.982 119 G CA 0.128 45.236 45.100 0.013 0.000 0.662 119 G HN 0.811 nan 8.290 nan 0.000 0.527 120 V N 2.817 122.740 119.914 0.015 0.000 2.383 120 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 120 V C -1.340 174.771 176.094 0.028 0.000 1.036 120 V CA -1.609 60.702 62.300 0.018 0.000 0.889 120 V CB 1.623 33.454 31.823 0.013 0.000 0.985 120 V HN 0.220 nan 8.190 nan 0.000 0.459 121 P HA 0.227 nan 4.420 nan 0.000 0.271 121 P C -0.724 176.617 177.300 0.068 0.000 1.216 121 P CA -0.163 62.965 63.100 0.047 0.000 0.776 121 P CB 0.827 32.548 31.700 0.036 0.000 0.881 122 M N 1.698 121.362 119.600 0.106 0.000 2.423 122 M HA 0.497 4.976 4.480 -0.000 0.000 0.335 122 M C 0.642 177.081 176.300 0.232 0.000 1.177 122 M CA -0.895 54.504 55.300 0.165 0.000 1.038 122 M CB 1.872 34.589 32.600 0.194 0.000 1.641 122 M HN 0.326 nan 8.290 nan 0.000 0.455 123 A N 2.784 125.795 122.820 0.318 0.000 2.445 123 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 123 A C -2.411 175.398 177.584 0.375 0.000 1.075 123 A CA -1.135 51.107 52.037 0.341 0.000 0.777 123 A CB -0.816 18.427 19.000 0.405 0.000 1.013 123 A HN 0.435 nan 8.150 nan 0.000 0.493 124 P HA 0.094 nan 4.420 nan 0.000 0.261 124 P C -0.541 176.800 177.300 0.069 0.000 1.183 124 P CA 1.075 64.216 63.100 0.069 0.000 0.761 124 P CB 0.157 31.899 31.700 0.069 0.000 0.785 125 H N 1.772 120.739 119.070 -0.170 0.000 3.017 125 H HA 0.569 5.125 4.556 -0.000 0.000 0.346 125 H C -1.332 173.829 175.328 -0.279 0.000 1.286 125 H CA -1.090 54.660 56.048 -0.498 0.000 1.120 125 H CB 0.942 30.101 29.762 -1.005 0.000 1.860 125 H HN 0.162 nan 8.280 nan 0.000 0.542 126 I N 2.058 122.478 120.570 -0.249 0.000 2.436 126 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 126 I C -0.379 175.735 176.117 -0.004 0.000 1.010 126 I CA -0.792 60.432 61.300 -0.128 0.000 1.098 126 I CB 1.654 39.563 38.000 -0.152 0.000 1.266 126 I HN 0.396 nan 8.210 nan 0.000 0.434 127 N N 7.454 126.248 118.700 0.157 0.000 2.488 127 N HA 0.485 5.225 4.740 -0.000 0.000 0.274 127 N C -0.727 174.899 175.510 0.194 0.000 1.111 127 N CA 0.023 53.217 53.050 0.241 0.000 0.974 127 N CB 1.902 40.605 38.487 0.361 0.000 1.089 127 N HN 0.414 nan 8.380 nan 0.000 0.465 128 I N 0.735 121.422 120.570 0.195 0.000 2.569 128 I HA 0.231 4.401 4.170 -0.000 0.000 0.296 128 I C -0.232 175.991 176.117 0.176 0.000 1.028 128 I CA -0.561 60.805 61.300 0.111 0.000 1.082 128 I CB 1.928 39.953 38.000 0.041 0.000 1.264 128 I HN 0.251 nan 8.210 nan 0.000 0.429 129 S N 5.684 121.425 115.700 0.069 0.000 2.561 129 S HA 0.631 5.101 4.470 -0.000 0.000 0.303 129 S C -0.960 173.472 174.600 -0.280 0.000 1.110 129 S CA -0.474 57.683 58.200 -0.073 0.000 1.034 129 S CB 1.861 65.075 63.200 0.023 0.000 1.010 129 S HN 0.399 nan 8.310 nan 0.000 0.482 130 L N 3.695 124.643 121.223 -0.457 0.000 2.341 130 L HA 0.812 5.152 4.340 -0.000 0.000 0.278 130 L C -1.840 174.715 176.870 -0.525 0.000 1.005 130 L CA -0.240 54.399 54.840 -0.335 0.000 0.818 130 L CB 0.567 42.519 42.059 -0.178 0.000 1.259 130 L HN 0.562 nan 8.230 nan 0.000 0.418 131 F N 3.896 123.879 119.950 0.055 0.000 2.577 131 F HA 0.958 5.485 4.527 -0.001 0.000 0.318 131 F C 0.227 176.079 175.800 0.087 0.000 1.065 131 F CA -0.108 57.954 58.000 0.103 0.000 0.929 131 F CB 2.137 41.271 39.000 0.222 0.000 1.237 131 F HN 0.773 nan 8.300 nan 0.000 0.468 132 A N 1.282 124.233 122.820 0.219 0.000 2.517 132 A HA 0.537 4.857 4.320 -0.000 0.000 0.296 132 A C -1.250 176.366 177.584 0.053 0.000 0.983 132 A CA -1.302 50.808 52.037 0.121 0.000 0.634 132 A CB 0.997 20.055 19.000 0.097 0.000 1.341 132 A HN 0.874 nan 8.150 nan 0.000 0.438 133 R N 0.621 121.128 120.500 0.011 0.000 2.623 133 R HA 0.471 4.810 4.340 -0.000 0.000 0.271 133 R C 0.956 177.251 176.300 -0.009 0.000 1.043 133 R CA 0.656 56.742 56.100 -0.024 0.000 1.083 133 R CB 0.225 30.484 30.300 -0.068 0.000 0.974 133 R HN 2.580 nan 8.270 nan 0.000 0.436 134 G N 2.103 110.894 108.800 -0.014 0.000 2.176 134 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 134 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 134 G C 0.045 174.932 174.900 -0.022 0.000 0.979 134 G CA 0.166 45.258 45.100 -0.014 0.000 0.641 134 G HN 0.597 nan 8.290 nan 0.000 0.530 135 I N 1.812 122.370 120.570 -0.020 0.000 2.390 135 I HA 0.260 4.429 4.170 -0.000 0.000 0.283 135 I C 1.011 177.113 176.117 -0.025 0.000 1.016 135 I CA -1.005 60.264 61.300 -0.050 0.000 1.151 135 I CB 1.195 39.152 38.000 -0.073 0.000 1.293 135 I HN -0.035 nan 8.210 nan 0.000 0.458 136 N N 5.504 124.181 118.700 -0.038 0.000 2.120 136 N HA -0.017 4.723 4.740 -0.000 0.000 0.188 136 N C 0.355 175.862 175.510 -0.004 0.000 1.024 136 N CA 1.400 54.440 53.050 -0.018 0.000 0.852 136 N CB 0.606 39.077 38.487 -0.027 0.000 1.003 136 N HN 0.492 nan 8.380 nan 0.000 0.424 137 I N 1.552 122.087 120.570 -0.058 0.000 2.533 137 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 137 I C -0.234 175.742 176.117 -0.235 0.000 1.056 137 I CA -0.904 60.342 61.300 -0.090 0.000 1.057 137 I CB 1.531 39.445 38.000 -0.144 0.000 1.240 137 I HN 0.125 nan 8.210 nan 0.000 0.423 138 H N 6.648 125.537 119.070 -0.301 0.000 2.852 138 H HA 0.226 4.781 4.556 -0.001 0.000 0.362 138 H C -1.324 173.604 175.328 -0.667 0.000 1.122 138 H CA -0.262 55.396 56.048 -0.650 0.000 1.419 138 H CB 0.482 29.451 29.762 -1.321 0.000 1.401 138 H HN 0.476 nan 8.280 nan 0.000 0.609 139 L N 3.063 123.883 121.223 -0.672 0.000 2.295 139 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 139 L C 0.367 176.961 176.870 -0.459 0.000 1.035 139 L CA -0.654 53.787 54.840 -0.665 0.000 0.806 139 L CB 1.019 42.474 42.059 -1.006 0.000 1.214 139 L HN 0.559 nan 8.230 nan 0.000 0.426 140 H N 1.393 120.429 119.070 -0.056 0.000 2.458 140 H HA 0.498 5.054 4.556 -0.001 0.000 0.330 140 H C -0.392 175.182 175.328 0.411 0.000 1.111 140 H CA -0.148 56.014 56.048 0.190 0.000 1.245 140 H CB 2.273 32.161 29.762 0.211 0.000 1.456 140 H HN 0.508 nan 8.280 nan 0.000 0.488 141 T N 2.008 116.905 114.554 0.571 0.000 2.762 141 T HA 0.489 4.839 4.350 -0.000 0.000 0.301 141 T C -0.893 174.098 174.700 0.483 0.000 1.299 141 T CA -0.780 61.623 62.100 0.506 0.000 1.005 141 T CB 1.795 70.904 68.868 0.402 0.000 1.377 141 T HN 0.605 nan 8.240 nan 0.000 0.504 142 R N 1.030 121.793 120.500 0.437 0.000 2.750 142 R HA 0.679 5.019 4.340 -0.000 0.000 0.281 142 R C -1.194 175.030 176.300 -0.128 0.000 0.972 142 R CA -0.874 55.336 56.100 0.184 0.000 0.912 142 R CB 2.122 32.520 30.300 0.163 0.000 1.187 142 R HN 0.534 nan 8.270 nan 0.000 0.464 143 L N 2.582 123.523 121.223 -0.470 0.000 2.313 143 L HA 0.526 4.866 4.340 -0.000 0.000 0.283 143 L C -1.554 174.861 176.870 -0.759 0.000 1.013 143 L CA -0.566 53.726 54.840 -0.914 0.000 0.816 143 L CB 0.765 42.145 42.059 -1.132 0.000 1.236 143 L HN 0.566 nan 8.230 nan 0.000 0.419 144 Y N 3.346 123.314 120.300 -0.552 0.000 2.562 144 Y HA 0.544 5.094 4.550 -0.001 0.000 0.343 144 Y C -0.747 174.804 175.900 -0.581 0.000 1.025 144 Y CA -0.378 57.469 58.100 -0.422 0.000 1.082 144 Y CB 1.969 40.366 38.460 -0.105 0.000 1.264 144 Y HN 0.374 nan 8.280 nan 0.000 0.478 145 F N 1.201 121.180 119.950 0.049 0.000 2.427 145 F HA 0.209 4.736 4.527 -0.000 0.000 0.346 145 F C 0.992 176.855 175.800 0.106 0.000 1.120 145 F CA -1.183 56.787 58.000 -0.050 0.000 1.033 145 F CB 1.026 39.839 39.000 -0.312 0.000 1.126 145 F HN 0.566 nan 8.300 nan 0.000 0.462 146 D N 0.376 120.978 120.400 0.337 0.000 2.351 146 D HA -0.200 4.440 4.640 -0.000 0.000 0.216 146 D C 0.817 177.255 176.300 0.229 0.000 0.968 146 D CA 0.969 55.117 54.000 0.246 0.000 0.899 146 D CB -0.490 40.436 40.800 0.211 0.000 0.907 146 D HN 0.586 nan 8.370 nan 0.000 0.514 147 D N -0.135 120.443 120.400 0.297 0.000 2.336 147 D HA -0.039 4.600 4.640 -0.000 0.000 0.228 147 D C 0.245 176.634 176.300 0.149 0.000 1.120 147 D CA -0.041 54.082 54.000 0.205 0.000 0.839 147 D CB -0.154 40.781 40.800 0.224 0.000 0.932 147 D HN 0.126 nan 8.370 nan 0.000 0.509 148 E N 0.082 120.380 120.200 0.162 0.000 3.306 148 E HA 0.304 4.654 4.350 -0.000 0.000 0.197 148 E C 1.130 177.793 176.600 0.105 0.000 0.980 148 E CA -0.212 56.264 56.400 0.126 0.000 1.259 148 E CB 0.935 30.735 29.700 0.165 0.000 1.112 148 E HN 0.252 nan 8.360 nan 0.000 0.458 149 A N 0.972 123.844 122.820 0.087 0.000 1.903 149 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 149 A C 2.141 179.750 177.584 0.041 0.000 1.191 149 A CA 1.788 53.860 52.037 0.058 0.000 0.638 149 A CB -0.327 18.701 19.000 0.048 0.000 0.823 149 A HN 0.270 nan 8.150 nan 0.000 0.451 150 Q N -1.048 118.776 119.800 0.040 0.000 2.061 150 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 150 Q C 2.501 178.520 176.000 0.032 0.000 0.984 150 Q CA 1.679 57.500 55.803 0.029 0.000 0.846 150 Q CB -0.401 28.352 28.738 0.026 0.000 0.902 150 Q HN 0.725 nan 8.270 nan 0.000 0.421 151 A N 1.375 124.224 122.820 0.050 0.000 1.873 151 A HA -0.222 4.097 4.320 -0.000 0.000 0.215 151 A C 1.746 179.360 177.584 0.050 0.000 1.186 151 A CA 1.559 53.633 52.037 0.061 0.000 0.616 151 A CB -0.647 18.410 19.000 0.095 0.000 0.823 151 A HN 0.329 nan 8.150 nan 0.000 0.442 152 N N 0.867 119.596 118.700 0.048 0.000 2.091 152 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 152 N C 1.786 177.259 175.510 -0.063 0.000 1.021 152 N CA 1.824 54.855 53.050 -0.032 0.000 0.862 152 N CB -0.712 37.748 38.487 -0.043 0.000 1.018 152 N HN 0.504 nan 8.380 nan 0.000 0.429 153 A N 0.878 123.684 122.820 -0.024 0.000 2.019 153 A HA -0.105 4.214 4.320 -0.000 0.000 0.219 153 A C 1.903 179.475 177.584 -0.021 0.000 1.164 153 A CA 1.307 53.330 52.037 -0.024 0.000 0.644 153 A CB -0.154 18.841 19.000 -0.008 0.000 0.805 153 A HN 0.254 nan 8.150 nan 0.000 0.449 154 K N -1.369 119.026 120.400 -0.009 0.000 2.358 154 K HA 0.111 4.430 4.320 -0.000 0.000 0.197 154 K C 0.091 176.690 176.600 -0.000 0.000 1.025 154 K CA -0.227 56.059 56.287 -0.001 0.000 1.104 154 K CB -0.102 32.405 32.500 0.012 0.000 0.855 154 K HN 0.422 nan 8.250 nan 0.000 0.531 155 C N 4.119 123.411 119.300 -0.013 0.000 2.638 155 C HA 0.071 4.531 4.460 -0.000 0.000 0.410 155 C C -0.839 174.141 174.990 -0.017 0.000 1.404 155 C CA -1.656 57.361 59.018 -0.001 0.000 1.651 155 C CB 0.340 28.058 27.740 -0.037 0.000 2.495 155 C HN 0.320 nan 8.230 nan 0.000 0.606 156 P HA -0.081 nan 4.420 nan 0.000 0.222 156 P C 1.419 178.705 177.300 -0.023 0.000 1.147 156 P CA 1.294 64.388 63.100 -0.010 0.000 0.790 156 P CB 0.093 31.790 31.700 -0.006 0.000 0.780 157 V N -0.218 119.677 119.914 -0.032 0.000 2.331 157 V HA -0.126 3.994 4.120 -0.000 0.000 0.242 157 V C 2.561 178.652 176.094 -0.004 0.000 1.034 157 V CA 1.008 63.275 62.300 -0.054 0.000 1.027 157 V CB -1.202 30.541 31.823 -0.134 0.000 0.667 157 V HN -0.014 nan 8.190 nan 0.000 0.457 158 L N 1.027 122.216 121.223 -0.056 0.000 2.042 158 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 158 L C 2.164 179.012 176.870 -0.037 0.000 1.076 158 L CA 1.848 56.626 54.840 -0.103 0.000 0.749 158 L CB -1.174 40.658 42.059 -0.378 0.000 0.893 158 L HN 0.385 nan 8.230 nan 0.000 0.432 159 N N -0.690 117.987 118.700 -0.038 0.000 2.519 159 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 159 N C 1.738 177.253 175.510 0.008 0.000 1.062 159 N CA 0.795 53.834 53.050 -0.017 0.000 0.910 159 N CB -0.034 38.442 38.487 -0.019 0.000 0.958 159 N HN 0.414 nan 8.380 nan 0.000 0.445 160 L N 0.807 122.047 121.223 0.028 0.000 2.478 160 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 160 L C 0.570 177.483 176.870 0.072 0.000 1.140 160 L CA 0.257 55.127 54.840 0.050 0.000 0.842 160 L CB -0.010 42.084 42.059 0.059 0.000 0.953 160 L HN 0.011 nan 8.230 nan 0.000 0.452 161 I N 0.001 120.614 120.570 0.072 0.000 2.379 161 I HA -0.021 4.148 4.170 -0.000 0.000 0.290 161 I C 1.371 177.502 176.117 0.024 0.000 1.063 161 I CA -0.086 61.248 61.300 0.058 0.000 1.351 161 I CB 0.950 38.978 38.000 0.047 0.000 1.410 161 I HN 0.133 nan 8.210 nan 0.000 0.505 162 E N 4.266 124.478 120.200 0.021 0.000 2.035 162 E HA -0.206 4.144 4.350 -0.000 0.000 0.204 162 E C 0.270 176.870 176.600 -0.000 0.000 1.025 162 E CA 1.299 57.705 56.400 0.010 0.000 0.835 162 E CB 0.065 29.770 29.700 0.009 0.000 0.764 162 E HN 0.570 nan 8.360 nan 0.000 0.457 163 Q N 0.248 120.044 119.800 -0.006 0.000 2.322 163 Q HA 0.116 4.456 4.340 -0.000 0.000 0.256 163 Q C -1.906 174.084 176.000 -0.018 0.000 0.960 163 Q CA -1.783 54.012 55.803 -0.013 0.000 0.934 163 Q CB 1.115 29.843 28.738 -0.017 0.000 1.200 163 Q HN 0.026 nan 8.270 nan 0.000 0.435 164 P HA -0.225 nan 4.420 nan 0.000 0.217 164 P C 0.739 178.024 177.300 -0.025 0.000 1.148 164 P CA 1.442 64.529 63.100 -0.021 0.000 0.834 164 P CB 0.487 32.176 31.700 -0.017 0.000 0.783 165 Q N -0.533 119.252 119.800 -0.024 0.000 2.135 165 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 165 Q C 2.115 178.093 176.000 -0.037 0.000 0.981 165 Q CA 1.491 57.278 55.803 -0.028 0.000 0.856 165 Q CB -0.772 27.950 28.738 -0.028 0.000 0.902 165 Q HN 0.365 nan 8.270 nan 0.000 0.425 166 R N 0.280 120.754 120.500 -0.042 0.000 2.148 166 R HA 0.056 4.396 4.340 -0.000 0.000 0.223 166 R C 2.165 178.431 176.300 -0.057 0.000 1.088 166 R CA 0.810 56.874 56.100 -0.060 0.000 0.985 166 R CB -0.204 30.053 30.300 -0.072 0.000 0.880 166 R HN 0.237 nan 8.270 nan 0.000 0.451 167 R N 1.157 121.631 120.500 -0.042 0.000 2.105 167 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 167 R C 1.951 178.234 176.300 -0.028 0.000 1.135 167 R CA 1.370 57.444 56.100 -0.043 0.000 0.967 167 R CB -0.225 30.040 30.300 -0.059 0.000 0.861 167 R HN 0.334 nan 8.270 nan 0.000 0.442 168 E N 0.064 120.251 120.200 -0.022 0.000 2.130 168 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 168 E C 1.941 178.554 176.600 0.021 0.000 0.998 168 E CA 1.925 58.325 56.400 0.000 0.000 0.806 168 E CB -0.026 29.670 29.700 -0.007 0.000 0.738 168 E HN 0.477 nan 8.360 nan 0.000 0.459 169 T N -1.210 113.339 114.554 -0.009 0.000 2.977 169 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 169 T C 1.584 176.340 174.700 0.095 0.000 1.105 169 T CA 0.707 62.794 62.100 -0.022 0.000 1.116 169 T CB -0.107 68.692 68.868 -0.115 0.000 0.878 169 T HN 0.112 nan 8.240 nan 0.000 0.509 170 L N -0.187 121.131 121.223 0.158 0.000 2.592 170 L HA 0.440 4.780 4.340 -0.000 0.000 0.227 170 L C 0.260 177.327 176.870 0.329 0.000 1.127 170 L CA -0.095 54.945 54.840 0.333 0.000 0.884 170 L CB -0.043 42.174 42.059 0.263 0.000 1.065 170 L HN 0.283 nan 8.230 nan 0.000 0.457 171 I N 0.677 121.393 120.570 0.244 0.000 2.315 171 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 171 I C 0.657 176.917 176.117 0.238 0.000 1.006 171 I CA -0.168 61.243 61.300 0.185 0.000 1.265 171 I CB 1.435 39.508 38.000 0.122 0.000 1.387 171 I HN -0.067 nan 8.210 nan 0.000 0.475 172 A N 5.235 128.144 122.820 0.147 0.000 2.401 172 A HA 0.654 4.974 4.320 -0.000 0.000 0.259 172 A C 0.309 178.090 177.584 0.329 0.000 1.103 172 A CA -0.525 51.658 52.037 0.243 0.000 0.789 172 A CB 0.230 19.241 19.000 0.019 0.000 1.035 172 A HN 0.712 nan 8.150 nan 0.000 0.491 173 K N 2.787 123.369 120.400 0.304 0.000 2.253 173 K HA 0.430 4.749 4.320 -0.000 0.000 0.277 173 K C 0.193 176.924 176.600 0.219 0.000 1.053 173 K CA -0.573 55.859 56.287 0.241 0.000 0.892 173 K CB 0.415 32.998 32.500 0.138 0.000 1.102 173 K HN 0.902 nan 8.250 nan 0.000 0.469 174 R N 1.345 121.938 120.500 0.155 0.000 2.537 174 R HA 0.404 4.744 4.340 -0.000 0.000 0.280 174 R C 0.100 176.305 176.300 -0.158 0.000 1.058 174 R CA 0.636 56.583 56.100 -0.254 0.000 1.057 174 R CB -0.165 29.915 30.300 -0.366 0.000 0.973 174 R HN 1.017 nan 8.270 nan 0.000 0.438 175 C N 0.618 119.787 119.300 -0.219 0.000 3.292 175 C HA 0.678 5.138 4.460 -0.000 0.000 0.369 175 C C -0.993 173.914 174.990 -0.138 0.000 1.664 175 C CA -0.998 57.947 59.018 -0.122 0.000 1.204 175 C CB 1.435 29.138 27.740 -0.061 0.000 1.978 175 C HN 0.919 nan 8.230 nan 0.000 0.435 176 E N -0.274 119.877 120.200 -0.081 0.000 2.293 176 E HA 0.746 5.096 4.350 -0.000 0.000 0.270 176 E C -1.863 174.715 176.600 -0.037 0.000 0.879 176 E CA -0.513 55.849 56.400 -0.063 0.000 0.756 176 E CB 2.304 31.973 29.700 -0.053 0.000 1.208 176 E HN 0.683 nan 8.360 nan 0.000 0.428 177 V N 4.572 124.471 119.914 -0.024 0.000 2.482 177 V HA 0.223 4.343 4.120 -0.000 0.000 0.295 177 V C -0.829 175.267 176.094 0.003 0.000 1.026 177 V CA -0.660 61.635 62.300 -0.009 0.000 0.856 177 V CB 1.733 33.552 31.823 -0.005 0.000 1.001 177 V HN 0.975 nan 8.190 nan 0.000 0.424 178 D N 4.166 124.568 120.400 0.003 0.000 2.689 178 D HA -0.198 4.442 4.640 -0.000 0.000 0.237 178 D C 1.279 177.581 176.300 0.003 0.000 1.148 178 D CA 1.271 55.275 54.000 0.006 0.000 0.656 178 D CB -0.789 40.022 40.800 0.017 0.000 1.050 178 D HN 1.442 nan 8.370 nan 0.000 0.426 179 G N 0.378 109.175 108.800 -0.005 0.000 2.187 179 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.261 179 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.261 179 G C 0.265 175.160 174.900 -0.008 0.000 1.000 179 G CA 1.140 46.235 45.100 -0.009 0.000 0.718 179 G HN 0.629 nan 8.290 nan 0.000 0.519 180 K N 0.530 120.928 120.400 -0.003 0.000 2.164 180 K HA 0.533 4.853 4.320 -0.000 0.000 0.258 180 K C 0.217 176.807 176.600 -0.016 0.000 0.951 180 K CA -0.428 55.862 56.287 0.006 0.000 0.844 180 K CB 0.816 33.338 32.500 0.036 0.000 1.099 180 K HN 0.017 nan 8.250 nan 0.000 0.435 181 T N 2.295 116.836 114.554 -0.021 0.000 2.784 181 T HA 0.320 4.669 4.350 -0.000 0.000 0.291 181 T C -0.284 174.382 174.700 -0.056 0.000 0.942 181 T CA -0.294 61.759 62.100 -0.078 0.000 1.161 181 T CB 0.736 69.570 68.868 -0.055 0.000 0.885 181 T HN 0.615 nan 8.240 nan 0.000 0.534 182 A N 3.344 126.081 122.820 -0.139 0.000 2.479 182 A HA 0.849 5.168 4.320 -0.000 0.000 0.296 182 A C -1.734 175.757 177.584 -0.155 0.000 1.121 182 A CA -0.943 51.070 52.037 -0.039 0.000 0.743 182 A CB 1.394 20.384 19.000 -0.017 0.000 1.323 182 A HN 0.732 nan 8.150 nan 0.000 0.415 183 Y N -0.293 120.057 120.300 0.084 0.000 2.433 183 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 183 Y C 0.132 176.079 175.900 0.079 0.000 1.026 183 Y CA -0.501 57.676 58.100 0.128 0.000 1.037 183 Y CB 1.983 40.593 38.460 0.251 0.000 1.245 183 Y HN 0.795 nan 8.280 nan 0.000 0.443 184 R N 3.634 124.264 120.500 0.215 0.000 2.338 184 R HA 0.577 4.917 4.340 -0.000 0.000 0.317 184 R C -2.069 174.375 176.300 0.240 0.000 0.968 184 R CA -0.467 55.703 56.100 0.117 0.000 0.849 184 R CB 0.690 31.015 30.300 0.042 0.000 1.128 184 R HN 0.666 nan 8.270 nan 0.000 0.448 185 F N 4.855 124.832 119.950 0.044 0.000 2.577 185 F HA 0.368 4.895 4.527 -0.001 0.000 0.344 185 F C -1.305 174.602 175.800 0.177 0.000 1.145 185 F CA -0.914 57.163 58.000 0.129 0.000 0.996 185 F CB 1.141 40.252 39.000 0.184 0.000 1.248 185 F HN 0.540 nan 8.300 nan 0.000 0.447 186 D N 6.442 126.714 120.400 -0.213 0.000 2.225 186 D HA 0.458 5.098 4.640 -0.000 0.000 0.249 186 D C -0.205 175.864 176.300 -0.385 0.000 1.052 186 D CA 0.128 54.050 54.000 -0.130 0.000 0.909 186 D CB 2.374 43.226 40.800 0.086 0.000 1.186 186 D HN 0.433 nan 8.370 nan 0.000 0.431 187 I N 1.582 122.082 120.570 -0.117 0.000 2.433 187 I HA 0.318 4.487 4.170 -0.000 0.000 0.292 187 I C 0.135 176.314 176.117 0.104 0.000 1.001 187 I CA -0.769 60.467 61.300 -0.106 0.000 1.119 187 I CB 1.431 39.461 38.000 0.049 0.000 1.289 187 I HN -0.042 nan 8.210 nan 0.000 0.438 188 R N 6.573 127.098 120.500 0.041 0.000 2.320 188 R HA 0.457 4.797 4.340 -0.000 0.000 0.319 188 R C 0.541 176.928 176.300 0.145 0.000 0.969 188 R CA -0.536 55.623 56.100 0.099 0.000 0.857 188 R CB 1.518 31.814 30.300 -0.006 0.000 1.160 188 R HN 0.675 nan 8.270 nan 0.000 0.491 189 I N 0.711 121.426 120.570 0.241 0.000 2.226 189 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 189 I C 1.075 177.349 176.117 0.260 0.000 1.100 189 I CA 1.500 62.999 61.300 0.332 0.000 1.374 189 I CB 0.039 38.131 38.000 0.153 0.000 1.057 189 I HN 0.532 nan 8.210 nan 0.000 0.413 190 Q N -0.405 119.475 119.800 0.133 0.000 2.418 190 Q HA 0.470 4.810 4.340 -0.000 0.000 0.282 190 Q C -0.237 175.778 176.000 0.026 0.000 1.044 190 Q CA 0.045 55.893 55.803 0.075 0.000 0.813 190 Q CB 2.272 31.043 28.738 0.056 0.000 1.428 190 Q HN 0.298 nan 8.270 nan 0.000 0.402 191 G N 1.974 110.777 108.800 0.005 0.000 2.512 191 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 191 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 191 G C -0.637 174.241 174.900 -0.037 0.000 1.246 191 G CA -0.026 45.063 45.100 -0.019 0.000 0.919 191 G HN 0.725 nan 8.290 nan 0.000 0.577 192 E N 1.890 122.060 120.200 -0.050 0.000 2.729 192 E HA 0.311 4.661 4.350 -0.000 0.000 0.246 192 E C 1.392 177.946 176.600 -0.076 0.000 0.984 192 E CA 1.401 57.763 56.400 -0.063 0.000 0.951 192 E CB -0.697 28.960 29.700 -0.072 0.000 0.914 192 E HN 2.297 nan 8.360 nan 0.000 0.509 193 G N 4.187 112.943 108.800 -0.075 0.000 2.221 193 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.265 193 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.265 193 G C 0.115 174.950 174.900 -0.108 0.000 1.041 193 G CA 0.613 45.660 45.100 -0.089 0.000 0.807 193 G HN 0.697 nan 8.290 nan 0.000 0.502 194 E N 0.673 120.815 120.200 -0.097 0.000 2.529 194 E HA 0.233 4.582 4.350 -0.000 0.000 0.259 194 E C 0.745 177.200 176.600 -0.242 0.000 0.966 194 E CA 0.487 56.817 56.400 -0.117 0.000 0.937 194 E CB 0.265 29.927 29.700 -0.064 0.000 0.923 194 E HN 0.273 nan 8.360 nan 0.000 0.468 195 T N 3.228 117.543 114.554 -0.397 0.000 2.919 195 T HA 0.088 4.438 4.350 -0.000 0.000 0.302 195 T C -0.055 174.087 174.700 -0.930 0.000 1.031 195 T CA -0.711 61.015 62.100 -0.623 0.000 1.127 195 T CB 1.052 69.486 68.868 -0.724 0.000 0.952 195 T HN 0.288 nan 8.240 nan 0.000 0.540 196 V N 4.070 123.603 119.914 -0.635 0.000 2.529 196 V HA 0.182 4.302 4.120 -0.000 0.000 0.292 196 V C -0.392 175.219 176.094 -0.805 0.000 1.028 196 V CA 0.300 62.243 62.300 -0.595 0.000 1.074 196 V CB -0.578 30.969 31.823 -0.460 0.000 0.958 196 V HN 0.615 nan 8.190 nan 0.000 0.481 197 F N 5.145 124.878 119.950 -0.361 0.000 2.482 197 F HA 0.674 5.201 4.527 -0.000 0.000 0.331 197 F C -0.163 175.485 175.800 -0.252 0.000 1.115 197 F CA -1.024 56.813 58.000 -0.272 0.000 0.955 197 F CB 1.346 40.267 39.000 -0.131 0.000 1.136 197 F HN 0.250 nan 8.300 nan 0.000 0.452 198 F N 0.816 120.941 119.950 0.293 0.000 2.450 198 F HA 0.484 5.011 4.527 -0.001 0.000 0.328 198 F C -0.106 175.720 175.800 0.044 0.000 1.068 198 F CA -0.989 57.129 58.000 0.197 0.000 1.007 198 F CB 1.187 40.374 39.000 0.312 0.000 1.251 198 F HN 0.278 nan 8.300 nan 0.000 0.492 199 D N 0.890 121.426 120.400 0.226 0.000 2.629 199 D HA 0.560 5.200 4.640 -0.000 0.000 0.250 199 D C -1.247 175.053 176.300 -0.000 0.000 1.126 199 D CA -0.199 53.772 54.000 -0.049 0.000 0.852 199 D CB 1.055 41.857 40.800 0.003 0.000 1.335 199 D HN 0.252 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.926 119.950 -0.040 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.952 58.000 -0.079 0.000 1.383 200 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574