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 2cl6_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD ECDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKSDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 T N 1.815 116.311 114.554 -0.097 0.000 2.761 2 T HA 0.329 4.680 4.350 0.001 0.000 0.296 2 T C -0.352 174.178 174.700 -0.283 0.000 0.934 2 T CA 0.125 62.089 62.100 -0.227 0.000 1.091 2 T CB 0.161 68.847 68.868 -0.303 0.000 0.896 2 T HN 0.498 nan 8.240 nan 0.000 0.515 3 E N 3.812 123.828 120.200 -0.306 0.000 2.242 3 E HA 0.291 4.641 4.350 0.001 0.000 0.275 3 E C -1.205 175.125 176.600 -0.449 0.000 1.002 3 E CA -0.640 55.622 56.400 -0.230 0.000 0.841 3 E CB 1.288 30.920 29.700 -0.113 0.000 1.109 3 E HN 0.645 nan 8.360 nan 0.000 0.394 4 Y N 1.008 121.297 120.300 -0.018 0.000 2.328 4 Y HA 0.256 4.806 4.550 0.001 0.000 0.333 4 Y C -0.054 175.835 175.900 -0.018 0.000 0.958 4 Y CA -0.832 57.257 58.100 -0.017 0.000 1.167 4 Y CB 1.427 39.876 38.460 -0.018 0.000 1.151 4 Y HN 0.145 nan 8.280 nan 0.000 0.470 5 K N 5.471 125.916 120.400 0.076 0.000 2.268 5 K HA 0.479 4.800 4.320 0.001 0.000 0.276 5 K C -1.090 175.487 176.600 -0.039 0.000 1.080 5 K CA -0.199 56.096 56.287 0.013 0.000 0.910 5 K CB 0.714 33.202 32.500 -0.019 0.000 1.163 5 K HN 0.555 nan 8.250 nan 0.000 0.465 6 L N 3.119 124.327 121.223 -0.025 0.000 2.317 6 L HA 0.552 4.892 4.340 0.001 0.000 0.281 6 L C -0.381 176.404 176.870 -0.142 0.000 1.024 6 L CA -1.352 53.442 54.840 -0.078 0.000 0.810 6 L CB 1.652 43.761 42.059 0.084 0.000 1.240 6 L HN 0.201 nan 8.230 nan 0.000 0.427 7 V N 3.246 122.958 119.914 -0.337 0.000 2.487 7 V HA 0.382 4.503 4.120 0.001 0.000 0.298 7 V C -0.074 175.969 176.094 -0.086 0.000 1.028 7 V CA -0.696 61.458 62.300 -0.243 0.000 0.860 7 V CB 2.239 33.789 31.823 -0.455 0.000 0.991 7 V HN 0.437 nan 8.190 nan 0.000 0.427 8 V N 5.910 125.830 119.914 0.011 0.000 2.350 8 V HA 0.594 4.714 4.120 0.001 0.000 0.276 8 V C 0.019 176.115 176.094 0.002 0.000 1.028 8 V CA -0.374 61.933 62.300 0.012 0.000 0.860 8 V CB 1.488 33.333 31.823 0.035 0.000 0.990 8 V HN 0.777 nan 8.190 nan 0.000 0.453 9 V N 2.279 122.177 119.914 -0.028 0.000 3.001 9 V HA 1.162 5.282 4.120 0.001 0.000 0.314 9 V C 0.052 175.926 176.094 -0.367 0.000 1.099 9 V CA 0.024 62.237 62.300 -0.144 0.000 0.989 9 V CB 1.566 33.369 31.823 -0.033 0.000 1.040 9 V HN 1.468 nan 8.190 nan 0.000 0.434 10 G N 0.551 108.867 108.800 -0.806 0.000 2.351 10 G HA2 0.593 4.554 3.960 0.001 0.000 0.353 10 G HA3 0.593 4.554 3.960 0.001 0.000 0.353 10 G C -0.386 174.256 174.900 -0.430 0.000 1.358 10 G CA -0.011 44.581 45.100 -0.846 0.000 0.995 10 G HN 2.010 nan 8.290 nan 0.000 0.611 11 A N -0.634 122.156 122.820 -0.049 0.000 2.292 11 A HA 0.799 5.119 4.320 0.001 0.000 0.265 11 A C 1.359 178.994 177.584 0.085 0.000 1.133 11 A CA 0.768 52.901 52.037 0.161 0.000 0.807 11 A CB -0.146 19.007 19.000 0.255 0.000 1.102 11 A HN 2.413 nan 8.150 nan 0.000 0.502 12 G N -1.691 107.172 108.800 0.104 0.000 2.340 12 G HA2 0.496 4.457 3.960 0.001 0.000 0.245 12 G HA3 0.496 4.457 3.960 0.001 0.000 0.245 12 G C 1.179 176.114 174.900 0.059 0.000 1.294 12 G CA 0.546 45.687 45.100 0.068 0.000 0.896 12 G HN 2.277 nan 8.290 nan 0.000 0.522 13 G N 0.288 109.110 108.800 0.037 0.000 2.184 13 G HA2 -0.266 3.695 3.960 0.001 0.000 0.264 13 G HA3 -0.266 3.695 3.960 0.001 0.000 0.264 13 G C 1.373 176.293 174.900 0.035 0.000 0.975 13 G CA 0.978 46.098 45.100 0.034 0.000 0.642 13 G HN 1.949 nan 8.290 nan 0.000 0.536 14 V N -2.179 117.755 119.914 0.033 0.000 2.759 14 V HA 0.439 4.559 4.120 0.001 0.000 0.256 14 V C 1.994 178.085 176.094 -0.004 0.000 1.080 14 V CA 1.900 64.216 62.300 0.026 0.000 1.101 14 V CB -0.458 31.386 31.823 0.035 0.000 0.698 14 V HN 2.331 nan 8.190 nan 0.000 0.477 15 G N -0.065 108.733 108.800 -0.003 0.000 2.155 15 G HA2 -0.182 3.779 3.960 0.001 0.000 0.135 15 G HA3 -0.182 3.779 3.960 0.001 0.000 0.135 15 G C 0.453 175.342 174.900 -0.017 0.000 1.023 15 G CA 0.252 45.351 45.100 -0.001 0.000 0.688 15 G HN 0.492 nan 8.290 nan 0.000 0.499 16 K N 0.424 120.806 120.400 -0.029 0.000 2.001 16 K HA 0.017 4.337 4.320 0.001 0.000 0.208 16 K C 2.616 179.191 176.600 -0.040 0.000 1.048 16 K CA 1.604 57.873 56.287 -0.030 0.000 0.932 16 K CB -0.244 32.233 32.500 -0.037 0.000 0.715 16 K HN 0.268 nan 8.250 nan 0.000 0.437 17 S N 1.194 116.864 115.700 -0.051 0.000 2.356 17 S HA -0.164 4.307 4.470 0.001 0.000 0.223 17 S C 2.218 176.739 174.600 -0.132 0.000 1.032 17 S CA 1.347 59.498 58.200 -0.082 0.000 1.005 17 S CB -0.317 62.856 63.200 -0.046 0.000 0.867 17 S HN 0.440 nan 8.310 nan 0.000 0.449 18 A N 1.322 124.080 122.820 -0.103 0.000 1.902 18 A HA 0.007 4.328 4.320 0.001 0.000 0.217 18 A C 2.138 179.688 177.584 -0.057 0.000 1.181 18 A CA 1.112 53.080 52.037 -0.114 0.000 0.623 18 A CB -0.748 18.208 19.000 -0.073 0.000 0.818 18 A HN 0.439 nan 8.150 nan 0.000 0.443 19 L N -0.735 120.487 121.223 -0.001 0.000 2.042 19 L HA -0.178 4.163 4.340 0.001 0.000 0.210 19 L C 2.753 179.639 176.870 0.027 0.000 1.076 19 L CA 1.843 56.730 54.840 0.078 0.000 0.749 19 L CB -0.604 41.544 42.059 0.148 0.000 0.893 19 L HN 0.371 nan 8.230 nan 0.000 0.432 20 T N -0.419 114.078 114.554 -0.095 0.000 2.851 20 T HA -0.025 4.326 4.350 0.001 0.000 0.262 20 T C 1.899 176.293 174.700 -0.511 0.000 1.043 20 T CA 0.902 62.785 62.100 -0.363 0.000 1.140 20 T CB -0.050 68.534 68.868 -0.473 0.000 0.872 20 T HN 0.170 nan 8.240 nan 0.000 0.446 21 I N 1.245 121.544 120.570 -0.452 0.000 2.286 21 I HA -0.185 3.985 4.170 0.001 0.000 0.248 21 I C 2.774 178.730 176.117 -0.268 0.000 1.115 21 I CA 1.136 62.228 61.300 -0.346 0.000 1.392 21 I CB -0.315 37.518 38.000 -0.278 0.000 1.065 21 I HN 0.205 nan 8.210 nan 0.000 0.418 22 Q N 1.217 120.884 119.800 -0.221 0.000 2.124 22 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 22 Q C 2.039 177.960 176.000 -0.131 0.000 0.977 22 Q CA 1.799 57.523 55.803 -0.132 0.000 0.850 22 Q CB -0.298 28.419 28.738 -0.035 0.000 0.901 22 Q HN 0.460 nan 8.270 nan 0.000 0.429 23 L N -0.694 120.394 121.223 -0.224 0.000 2.095 23 L HA -0.019 4.322 4.340 0.001 0.000 0.204 23 L C 1.843 178.597 176.870 -0.193 0.000 1.080 23 L CA 1.085 55.756 54.840 -0.282 0.000 0.759 23 L CB -0.218 41.468 42.059 -0.621 0.000 0.914 23 L HN 0.284 nan 8.230 nan 0.000 0.439 24 I N -0.882 119.575 120.570 -0.188 0.000 2.617 24 I HA -0.156 4.015 4.170 0.001 0.000 0.256 24 I C 1.731 177.865 176.117 0.028 0.000 1.167 24 I CA 1.260 62.529 61.300 -0.053 0.000 1.469 24 I CB -0.808 37.217 38.000 0.041 0.000 1.098 24 I HN 0.494 nan 8.210 nan 0.000 0.436 25 Q N -0.874 118.954 119.800 0.047 0.000 2.179 25 Q HA 0.166 4.506 4.340 0.001 0.000 0.244 25 Q C 0.041 176.170 176.000 0.215 0.000 0.808 25 Q CA -0.149 55.758 55.803 0.173 0.000 0.955 25 Q CB 0.899 29.849 28.738 0.354 0.000 1.141 25 Q HN 0.269 nan 8.270 nan 0.000 0.485 26 N N 1.327 120.089 118.700 0.104 0.000 2.758 26 N HA -0.165 4.575 4.740 0.001 0.000 0.248 26 N C -1.373 174.248 175.510 0.184 0.000 1.076 26 N CA 1.418 54.521 53.050 0.087 0.000 0.696 26 N CB -1.209 37.312 38.487 0.057 0.000 0.979 26 N HN 0.684 nan 8.380 nan 0.000 0.550 27 H N -3.097 115.990 119.070 0.027 0.000 2.990 27 H HA 0.612 5.169 4.556 0.001 0.000 0.336 27 H C -1.402 173.996 175.328 0.116 0.000 1.306 27 H CA -1.018 55.067 56.048 0.063 0.000 1.118 27 H CB 0.557 30.343 29.762 0.040 0.000 1.856 27 H HN -0.046 nan 8.280 nan 0.000 0.538 28 F N 2.710 122.615 119.950 -0.075 0.000 2.443 28 F HA 0.563 5.090 4.527 0.001 0.000 0.335 28 F C -0.680 175.069 175.800 -0.086 0.000 1.104 28 F CA -0.595 57.333 58.000 -0.119 0.000 1.013 28 F CB 1.388 40.359 39.000 -0.047 0.000 1.136 28 F HN 0.664 nan 8.300 nan 0.000 0.470 29 V N 1.814 121.151 119.914 -0.963 0.000 3.019 29 V HA 0.744 4.865 4.120 0.001 0.000 0.317 29 V C -1.490 174.029 176.094 -0.958 0.000 1.094 29 V CA -0.615 61.259 62.300 -0.710 0.000 1.000 29 V CB 1.863 33.453 31.823 -0.390 0.000 1.060 29 V HN 0.758 nan 8.190 nan 0.000 0.443 30 D N 0.873 120.999 120.400 -0.458 0.000 2.362 30 D HA 0.337 4.977 4.640 0.001 0.000 0.232 30 D C -0.292 175.929 176.300 -0.131 0.000 1.329 30 D CA -0.084 53.746 54.000 -0.284 0.000 0.944 30 D CB 0.808 41.499 40.800 -0.181 0.000 1.471 30 D HN 0.906 nan 8.370 nan 0.000 0.533 31 E N 1.212 121.351 120.200 -0.101 0.000 2.749 31 E HA 0.119 4.469 4.350 0.001 0.000 0.157 31 E C -0.219 176.360 176.600 -0.036 0.000 0.887 31 E CA -0.444 55.921 56.400 -0.059 0.000 1.369 31 E CB -0.220 29.442 29.700 -0.062 0.000 1.005 31 E HN 0.345 nan 8.360 nan 0.000 0.469 32 C N 2.962 122.243 119.300 -0.030 0.000 2.377 32 C HA -0.179 4.281 4.460 0.001 0.000 0.189 32 C C -0.247 174.735 174.990 -0.014 0.000 1.332 32 C CA 1.149 60.157 59.018 -0.016 0.000 2.640 32 C CB -1.673 26.064 27.740 -0.006 0.000 1.632 32 C HN 0.465 nan 8.230 nan 0.000 0.295 33 D N 4.383 124.772 120.400 -0.018 0.000 2.473 33 D HA 0.409 5.050 4.640 0.001 0.000 0.253 33 D C -1.114 175.180 176.300 -0.010 0.000 1.233 33 D CA -1.234 52.758 54.000 -0.013 0.000 0.908 33 D CB 1.423 42.214 40.800 -0.015 0.000 1.170 33 D HN 0.312 nan 8.370 nan 0.000 0.558 34 P HA 0.086 nan 4.420 nan 0.000 0.241 34 P C 0.247 177.540 177.300 -0.011 0.000 1.191 34 P CA 0.059 63.156 63.100 -0.006 0.000 0.771 34 P CB 0.164 31.862 31.700 -0.002 0.000 0.929 35 T N 1.931 116.478 114.554 -0.011 0.000 2.908 35 T HA 0.192 4.543 4.350 0.001 0.000 0.325 35 T C 0.601 175.294 174.700 -0.012 0.000 1.092 35 T CA 0.412 62.503 62.100 -0.015 0.000 1.125 35 T CB 0.007 68.868 68.868 -0.011 0.000 1.016 35 T HN 0.061 nan 8.240 nan 0.000 0.550 36 I N -0.991 119.563 120.570 -0.027 0.000 2.439 36 I HA 0.637 4.807 4.170 0.001 0.000 0.283 36 I C -0.238 175.863 176.117 -0.026 0.000 1.023 36 I CA -1.162 60.129 61.300 -0.016 0.000 1.100 36 I CB 1.445 39.412 38.000 -0.056 0.000 1.238 36 I HN 0.258 nan 8.210 nan 0.000 0.445 37 E N 3.583 123.778 120.200 -0.009 0.000 2.425 37 E HA 0.092 4.443 4.350 0.001 0.000 0.258 37 E C -0.161 176.354 176.600 -0.142 0.000 1.151 37 E CA 0.270 56.601 56.400 -0.116 0.000 0.958 37 E CB 0.399 29.938 29.700 -0.268 0.000 0.968 37 E HN 0.592 nan 8.360 nan 0.000 0.451 38 D N -0.056 120.250 120.400 -0.156 0.000 2.300 38 D HA -0.044 4.596 4.640 0.001 0.000 0.235 38 D C -0.169 176.032 176.300 -0.166 0.000 1.338 38 D CA 0.248 54.183 54.000 -0.108 0.000 0.903 38 D CB 0.174 40.921 40.800 -0.089 0.000 1.180 38 D HN 0.394 nan 8.370 nan 0.000 0.485 39 S N -0.261 115.405 115.700 -0.057 0.000 2.558 39 S HA 0.027 4.498 4.470 0.001 0.000 0.288 39 S C -0.500 174.053 174.600 -0.079 0.000 1.318 39 S CA -0.244 57.959 58.200 0.005 0.000 1.056 39 S CB 0.016 63.246 63.200 0.049 0.000 0.853 39 S HN 0.236 nan 8.310 nan 0.000 0.505 40 Y N 1.937 122.234 120.300 -0.006 0.000 2.327 40 Y HA 0.481 5.031 4.550 0.001 0.000 0.336 40 Y C 1.080 176.968 175.900 -0.020 0.000 1.035 40 Y CA -0.468 57.621 58.100 -0.018 0.000 1.165 40 Y CB 1.032 39.469 38.460 -0.038 0.000 1.181 40 Y HN 0.591 nan 8.280 nan 0.000 0.494 41 R N 2.798 123.359 120.500 0.102 0.000 2.670 41 R HA 0.666 5.007 4.340 0.001 0.000 0.289 41 R C -1.189 175.143 176.300 0.052 0.000 0.965 41 R CA -1.267 54.870 56.100 0.061 0.000 0.899 41 R CB 2.391 32.708 30.300 0.029 0.000 1.173 41 R HN 0.554 nan 8.270 nan 0.000 0.456 42 K N 1.759 122.183 120.400 0.040 0.000 2.575 42 K HA 0.056 4.377 4.320 0.001 0.000 0.255 42 K C -1.645 174.973 176.600 0.030 0.000 0.953 42 K CA -0.493 55.814 56.287 0.032 0.000 0.840 42 K CB 2.181 34.697 32.500 0.026 0.000 1.303 42 K HN 0.571 nan 8.250 nan 0.000 0.438 43 Q N 3.468 123.284 119.800 0.026 0.000 2.296 43 Q HA 0.387 4.728 4.340 0.001 0.000 0.262 43 Q C -0.642 175.374 176.000 0.027 0.000 0.981 43 Q CA -0.450 55.367 55.803 0.025 0.000 0.905 43 Q CB 0.893 29.642 28.738 0.019 0.000 1.186 43 Q HN 0.454 nan 8.270 nan 0.000 0.399 44 V N 0.705 120.631 119.914 0.021 0.000 3.160 44 V HA 0.736 4.857 4.120 0.001 0.000 0.310 44 V C -1.002 175.082 176.094 -0.017 0.000 1.181 44 V CA -1.001 61.312 62.300 0.022 0.000 1.047 44 V CB 2.085 33.930 31.823 0.037 0.000 1.068 44 V HN 0.460 nan 8.190 nan 0.000 0.441 45 V N 2.491 122.399 119.914 -0.011 0.000 2.409 45 V HA 0.588 4.708 4.120 0.001 0.000 0.291 45 V C -0.394 175.626 176.094 -0.124 0.000 1.020 45 V CA -0.209 62.068 62.300 -0.040 0.000 0.848 45 V CB 1.203 33.032 31.823 0.011 0.000 0.990 45 V HN 0.744 nan 8.190 nan 0.000 0.430 46 I N 3.852 124.277 120.570 -0.241 0.000 2.439 46 I HA 0.434 4.605 4.170 0.001 0.000 0.285 46 I C -0.256 175.760 176.117 -0.167 0.000 1.021 46 I CA -0.587 60.470 61.300 -0.404 0.000 1.091 46 I CB 1.787 39.318 38.000 -0.782 0.000 1.242 46 I HN 0.600 nan 8.210 nan 0.000 0.439 47 D N 5.381 125.748 120.400 -0.055 0.000 2.701 47 D HA -0.214 4.426 4.640 0.001 0.000 0.235 47 D C 1.171 177.462 176.300 -0.014 0.000 1.155 47 D CA 1.549 55.540 54.000 -0.014 0.000 0.649 47 D CB -0.909 39.877 40.800 -0.022 0.000 1.050 47 D HN 1.181 nan 8.370 nan 0.000 0.425 48 G N 0.044 108.839 108.800 -0.008 0.000 2.225 48 G HA2 -0.367 3.594 3.960 0.001 0.000 0.254 48 G HA3 -0.367 3.594 3.960 0.001 0.000 0.254 48 G C 0.110 175.008 174.900 -0.004 0.000 0.988 48 G CA 0.503 45.603 45.100 -0.000 0.000 0.625 48 G HN 0.597 nan 8.290 nan 0.000 0.527 49 E N 1.536 121.726 120.200 -0.017 0.000 2.167 49 E HA 0.486 4.837 4.350 0.001 0.000 0.284 49 E C -0.123 176.475 176.600 -0.004 0.000 1.016 49 E CA -0.229 56.171 56.400 0.001 0.000 0.817 49 E CB 0.418 30.130 29.700 0.019 0.000 1.080 49 E HN 0.137 nan 8.360 nan 0.000 0.397 50 T N 4.283 118.843 114.554 0.011 0.000 2.814 50 T HA 0.280 4.630 4.350 0.001 0.000 0.297 50 T C -0.151 174.570 174.700 0.035 0.000 0.956 50 T CA -0.395 61.713 62.100 0.013 0.000 1.123 50 T CB -0.196 68.679 68.868 0.011 0.000 0.902 50 T HN 0.622 nan 8.240 nan 0.000 0.528 51 C N 2.756 122.082 119.300 0.043 0.000 3.318 51 C HA 0.701 5.162 4.460 0.001 0.000 0.322 51 C C -1.356 173.675 174.990 0.067 0.000 1.398 51 C CA -1.305 57.765 59.018 0.087 0.000 1.339 51 C CB 0.574 28.471 27.740 0.263 0.000 1.668 51 C HN 0.647 nan 8.230 nan 0.000 0.462 52 L N 2.482 123.743 121.223 0.064 0.000 2.280 52 L HA 0.511 4.851 4.340 0.001 0.000 0.287 52 L C -0.221 176.701 176.870 0.087 0.000 1.023 52 L CA -0.126 54.744 54.840 0.049 0.000 0.819 52 L CB 1.258 43.325 42.059 0.014 0.000 1.212 52 L HN 0.731 nan 8.230 nan 0.000 0.420 53 L N 3.496 124.768 121.223 0.083 0.000 2.350 53 L HA 0.403 4.743 4.340 0.001 0.000 0.275 53 L C 0.184 177.093 176.870 0.065 0.000 1.099 53 L CA -0.191 54.705 54.840 0.092 0.000 0.808 53 L CB 1.395 43.490 42.059 0.060 0.000 1.149 53 L HN 0.536 nan 8.230 nan 0.000 0.442 54 D N 4.312 124.753 120.400 0.069 0.000 2.421 54 D HA 0.346 4.986 4.640 0.001 0.000 0.254 54 D C -0.997 175.344 176.300 0.070 0.000 1.238 54 D CA -0.314 53.723 54.000 0.061 0.000 0.919 54 D CB 1.272 42.095 40.800 0.038 0.000 1.152 54 D HN 0.341 nan 8.370 nan 0.000 0.552 55 I N 4.454 125.085 120.570 0.101 0.000 2.330 55 I HA 0.258 4.428 4.170 0.001 0.000 0.289 55 I C 0.187 176.401 176.117 0.161 0.000 1.001 55 I CA -0.752 60.614 61.300 0.111 0.000 1.193 55 I CB 1.739 39.782 38.000 0.071 0.000 1.345 55 I HN 0.231 nan 8.210 nan 0.000 0.461 56 L N 5.784 127.070 121.223 0.105 0.000 2.278 56 L HA 0.209 4.549 4.340 0.001 0.000 0.287 56 L C -0.066 176.868 176.870 0.107 0.000 1.072 56 L CA -0.218 54.692 54.840 0.116 0.000 0.819 56 L CB 0.618 42.730 42.059 0.089 0.000 1.176 56 L HN 0.555 nan 8.230 nan 0.000 0.435 57 D N 2.923 123.412 120.400 0.148 0.000 2.380 57 D HA 0.197 4.838 4.640 0.001 0.000 0.230 57 D C 0.331 176.661 176.300 0.049 0.000 1.154 57 D CA -0.321 53.737 54.000 0.097 0.000 0.859 57 D CB 0.921 41.813 40.800 0.154 0.000 1.045 57 D HN 0.538 nan 8.370 nan 0.000 0.495 58 T N 0.633 115.199 114.554 0.020 0.000 2.852 58 T HA 0.724 5.074 4.350 0.001 0.000 0.281 58 T C 0.236 174.925 174.700 -0.018 0.000 0.993 58 T CA -0.950 61.144 62.100 -0.010 0.000 0.933 58 T CB 1.264 70.145 68.868 0.022 0.000 1.187 58 T HN 0.356 nan 8.240 nan 0.000 0.559 59 A N -0.254 122.554 122.820 -0.020 0.000 2.290 59 A HA 0.674 4.995 4.320 0.001 0.000 0.310 59 A C 1.333 178.935 177.584 0.030 0.000 1.202 59 A CA -0.343 51.691 52.037 -0.005 0.000 0.837 59 A CB 0.541 19.531 19.000 -0.018 0.000 1.139 59 A HN 1.108 nan 8.150 nan 0.000 0.509 60 G N 0.588 109.408 108.800 0.033 0.000 2.453 60 G HA2 0.025 3.985 3.960 0.001 0.000 0.215 60 G HA3 0.025 3.985 3.960 0.001 0.000 0.215 60 G C 0.704 175.678 174.900 0.122 0.000 1.147 60 G CA 0.539 45.679 45.100 0.067 0.000 0.802 60 G HN 0.752 nan 8.290 nan 0.000 0.535 61 Q N 0.755 120.607 119.800 0.087 0.000 2.341 61 Q HA 0.295 4.636 4.340 0.001 0.000 0.325 61 Q C -0.621 175.424 176.000 0.076 0.000 0.920 61 Q CA -0.181 55.674 55.803 0.086 0.000 1.065 61 Q CB 0.401 29.175 28.738 0.061 0.000 1.218 61 Q HN 0.511 nan 8.270 nan 0.000 0.434 62 E N 1.396 121.654 120.200 0.096 0.000 2.171 62 E HA 0.204 4.555 4.350 0.001 0.000 0.271 62 E C -1.043 175.613 176.600 0.093 0.000 0.916 62 E CA -0.362 56.084 56.400 0.075 0.000 0.774 62 E CB 1.417 31.156 29.700 0.064 0.000 1.128 62 E HN 0.302 nan 8.360 nan 0.000 0.403 63 E N 3.262 123.502 120.200 0.066 0.000 2.392 63 E HA -0.036 4.315 4.350 0.001 0.000 0.259 63 E C -0.907 175.751 176.600 0.097 0.000 1.108 63 E CA -0.459 55.987 56.400 0.078 0.000 0.916 63 E CB 0.544 30.280 29.700 0.060 0.000 0.989 63 E HN 0.496 nan 8.360 nan 0.000 0.432 64 Y N 2.642 122.955 120.300 0.022 0.000 2.712 64 Y HA 0.021 4.572 4.550 0.001 0.000 0.333 64 Y C -0.366 175.555 175.900 0.035 0.000 1.225 64 Y CA 0.759 58.877 58.100 0.031 0.000 1.499 64 Y CB 0.362 38.827 38.460 0.009 0.000 1.288 64 Y HN 0.457 nan 8.280 nan 0.000 0.575 65 S N 3.447 118.644 115.700 -0.838 0.000 2.607 65 S HA 0.716 5.186 4.470 0.001 0.000 0.273 65 S C 0.390 174.512 174.600 -0.796 0.000 1.148 65 S CA -0.614 57.196 58.200 -0.650 0.000 0.833 65 S CB 1.170 64.230 63.200 -0.234 0.000 1.130 65 S HN 1.030 nan 8.310 nan 0.000 0.470 66 A N 1.166 123.760 122.820 -0.377 0.000 1.917 66 A HA -0.110 4.211 4.320 0.001 0.000 0.219 66 A C 2.107 179.621 177.584 -0.116 0.000 1.182 66 A CA 2.293 54.223 52.037 -0.178 0.000 0.633 66 A CB -1.072 17.895 19.000 -0.055 0.000 0.819 66 A HN 1.000 nan 8.150 nan 0.000 0.448 67 M N -0.313 119.239 119.600 -0.081 0.000 2.080 67 M HA -0.157 4.324 4.480 0.001 0.000 0.260 67 M C 2.142 178.511 176.300 0.115 0.000 1.068 67 M CA 2.283 57.601 55.300 0.029 0.000 1.109 67 M CB -0.389 32.249 32.600 0.064 0.000 1.342 67 M HN 0.453 nan 8.290 nan 0.000 0.405 68 R N -0.356 120.149 120.500 0.008 0.000 2.081 68 R HA -0.196 4.144 4.340 0.001 0.000 0.235 68 R C 2.077 178.437 176.300 0.100 0.000 1.131 68 R CA 1.976 58.115 56.100 0.065 0.000 0.960 68 R CB -0.706 29.573 30.300 -0.034 0.000 0.856 68 R HN 0.549 nan 8.270 nan 0.000 0.436 69 D N 0.374 120.758 120.400 -0.027 0.000 2.123 69 D HA -0.206 4.435 4.640 0.001 0.000 0.196 69 D C 1.656 178.013 176.300 0.095 0.000 0.992 69 D CA 1.506 55.558 54.000 0.086 0.000 0.833 69 D CB 0.015 40.866 40.800 0.085 0.000 0.954 69 D HN 0.390 nan 8.370 nan 0.000 0.455 70 Q N -1.091 118.734 119.800 0.040 0.000 2.096 70 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 70 Q C 2.214 178.174 176.000 -0.066 0.000 0.982 70 Q CA 1.494 57.276 55.803 -0.035 0.000 0.850 70 Q CB -0.206 28.465 28.738 -0.112 0.000 0.901 70 Q HN 0.481 nan 8.270 nan 0.000 0.422 71 Y N -0.422 119.899 120.300 0.035 0.000 2.184 71 Y HA -0.123 4.428 4.550 0.001 0.000 0.290 71 Y C 2.199 178.150 175.900 0.085 0.000 1.129 71 Y CA 1.062 59.192 58.100 0.050 0.000 1.144 71 Y CB 0.022 38.508 38.460 0.044 0.000 0.995 71 Y HN 0.082 nan 8.280 nan 0.000 0.513 72 M N -0.036 119.735 119.600 0.284 0.000 2.254 72 M HA -0.157 4.324 4.480 0.001 0.000 0.265 72 M C 2.192 178.677 176.300 0.309 0.000 1.066 72 M CA 1.403 56.893 55.300 0.317 0.000 1.123 72 M CB -0.167 32.638 32.600 0.342 0.000 1.388 72 M HN 0.245 nan 8.290 nan 0.000 0.425 73 R N -0.021 120.605 120.500 0.211 0.000 2.193 73 R HA -0.093 4.248 4.340 0.001 0.000 0.229 73 R C 1.693 178.085 176.300 0.154 0.000 1.110 73 R CA 1.843 58.050 56.100 0.178 0.000 0.988 73 R CB -1.359 29.008 30.300 0.112 0.000 0.871 73 R HN 0.373 nan 8.270 nan 0.000 0.458 74 T N -2.132 112.492 114.554 0.116 0.000 3.055 74 T HA 0.099 4.449 4.350 0.001 0.000 0.265 74 T C 1.153 175.886 174.700 0.055 0.000 1.111 74 T CA 0.202 62.344 62.100 0.070 0.000 1.118 74 T CB -0.146 68.745 68.868 0.038 0.000 0.909 74 T HN 0.363 nan 8.240 nan 0.000 0.501 75 G N 0.400 109.234 108.800 0.057 0.000 2.491 75 G HA2 0.318 4.279 3.960 0.001 0.000 0.242 75 G HA3 0.318 4.279 3.960 0.001 0.000 0.242 75 G C 0.267 175.144 174.900 -0.038 0.000 1.266 75 G CA -0.486 44.536 45.100 -0.130 0.000 0.844 75 G HN 0.430 nan 8.290 nan 0.000 0.571 76 E N 0.617 120.761 120.200 -0.093 0.000 2.162 76 E HA 0.170 4.521 4.350 0.001 0.000 0.193 76 E C 1.318 177.931 176.600 0.023 0.000 0.953 76 E CA 0.505 56.914 56.400 0.016 0.000 0.849 76 E CB 0.525 30.242 29.700 0.028 0.000 0.810 76 E HN 0.552 nan 8.360 nan 0.000 0.470 77 G N -0.077 108.638 108.800 -0.142 0.000 2.619 77 G HA2 0.572 4.532 3.960 0.001 0.000 0.296 77 G HA3 0.572 4.532 3.960 0.001 0.000 0.296 77 G C -1.479 173.218 174.900 -0.337 0.000 1.334 77 G CA -0.621 44.441 45.100 -0.062 0.000 0.934 77 G HN -0.028 nan 8.290 nan 0.000 0.476 78 F N 0.079 120.020 119.950 -0.014 0.000 2.539 78 F HA 0.439 4.966 4.527 0.001 0.000 0.318 78 F C -0.250 175.524 175.800 -0.043 0.000 1.135 78 F CA -0.744 57.248 58.000 -0.013 0.000 0.915 78 F CB 2.587 41.582 39.000 -0.008 0.000 1.176 78 F HN 0.309 nan 8.300 nan 0.000 0.440 79 L N 4.164 125.414 121.223 0.046 0.000 2.260 79 L HA 0.474 4.815 4.340 0.001 0.000 0.289 79 L C -0.912 175.958 176.870 0.001 0.000 1.057 79 L CA -0.008 54.797 54.840 -0.057 0.000 0.811 79 L CB 0.355 42.264 42.059 -0.250 0.000 1.184 79 L HN 0.713 nan 8.230 nan 0.000 0.429 80 C N 5.273 124.591 119.300 0.031 0.000 2.223 80 C HA 0.557 5.018 4.460 0.001 0.000 0.324 80 C C 0.036 175.076 174.990 0.083 0.000 1.196 80 C CA -0.958 58.091 59.018 0.051 0.000 1.628 80 C CB 0.037 27.831 27.740 0.090 0.000 2.229 80 C HN 0.526 nan 8.230 nan 0.000 0.486 81 V N 5.203 125.127 119.914 0.018 0.000 2.435 81 V HA 0.654 4.775 4.120 0.001 0.000 0.290 81 V C -0.130 176.048 176.094 0.140 0.000 1.030 81 V CA -0.386 61.920 62.300 0.010 0.000 0.881 81 V CB 1.021 32.795 31.823 -0.082 0.000 0.983 81 V HN 0.761 nan 8.190 nan 0.000 0.445 82 F N 2.050 122.053 119.950 0.088 0.000 2.654 82 F HA 0.995 5.523 4.527 0.001 0.000 0.334 82 F C -0.009 175.845 175.800 0.090 0.000 1.078 82 F CA -1.396 56.676 58.000 0.120 0.000 0.986 82 F CB 1.561 40.702 39.000 0.234 0.000 1.362 82 F HN 0.557 nan 8.300 nan 0.000 0.498 83 A N 1.611 124.512 122.820 0.136 0.000 2.292 83 A HA 0.546 4.867 4.320 0.001 0.000 0.319 83 A C 0.750 178.427 177.584 0.155 0.000 1.206 83 A CA -0.686 51.364 52.037 0.021 0.000 0.835 83 A CB 0.260 19.302 19.000 0.070 0.000 1.164 83 A HN 1.077 nan 8.150 nan 0.000 0.505 84 I N 0.369 120.953 120.570 0.023 0.000 3.176 84 I HA -0.049 4.122 4.170 0.001 0.000 0.275 84 I C 0.858 177.037 176.117 0.102 0.000 1.298 84 I CA 1.223 62.597 61.300 0.123 0.000 1.445 84 I CB -0.276 37.744 38.000 0.035 0.000 1.075 84 I HN 0.592 nan 8.210 nan 0.000 0.482 85 N N 1.249 119.999 118.700 0.084 0.000 2.321 85 N HA 0.055 4.796 4.740 0.001 0.000 0.242 85 N C -0.468 175.096 175.510 0.090 0.000 1.141 85 N CA -0.170 52.920 53.050 0.068 0.000 0.864 85 N CB -0.216 38.297 38.487 0.042 0.000 1.100 85 N HN 0.335 nan 8.380 nan 0.000 0.510 86 N N 0.017 118.800 118.700 0.139 0.000 2.607 86 N HA 0.190 4.931 4.740 0.001 0.000 0.271 86 N C -0.166 175.458 175.510 0.191 0.000 1.142 86 N CA -0.164 52.976 53.050 0.150 0.000 0.810 86 N CB 1.316 39.897 38.487 0.157 0.000 1.306 86 N HN -0.109 nan 8.380 nan 0.000 0.536 87 T N 1.467 116.107 114.554 0.144 0.000 2.857 87 T HA -0.117 4.233 4.350 0.001 0.000 0.266 87 T C 1.603 176.402 174.700 0.165 0.000 1.048 87 T CA 1.175 63.369 62.100 0.157 0.000 1.139 87 T CB 0.151 69.085 68.868 0.110 0.000 0.874 87 T HN 0.404 nan 8.240 nan 0.000 0.455 88 K N 2.272 122.750 120.400 0.131 0.000 2.032 88 K HA -0.127 4.194 4.320 0.001 0.000 0.209 88 K C 2.458 179.146 176.600 0.147 0.000 1.048 88 K CA 2.141 58.496 56.287 0.113 0.000 0.927 88 K CB -0.783 31.773 32.500 0.094 0.000 0.712 88 K HN 0.391 nan 8.250 nan 0.000 0.441 89 S N -0.433 115.388 115.700 0.201 0.000 2.383 89 S HA -0.199 4.271 4.470 0.001 0.000 0.229 89 S C 2.100 176.877 174.600 0.295 0.000 1.030 89 S CA 1.181 59.543 58.200 0.270 0.000 1.002 89 S CB -0.913 62.470 63.200 0.305 0.000 0.829 89 S HN 0.441 nan 8.310 nan 0.000 0.467 90 F N 2.379 122.339 119.950 0.018 0.000 2.113 90 F HA -0.011 4.516 4.527 0.001 0.000 0.297 90 F C 2.427 178.089 175.800 -0.229 0.000 1.103 90 F CA 1.660 59.426 58.000 -0.391 0.000 1.248 90 F CB -0.175 38.444 39.000 -0.635 0.000 0.999 90 F HN 0.204 nan 8.300 nan 0.000 0.475 91 E N 0.050 120.146 120.200 -0.172 0.000 2.110 91 E HA -0.234 4.117 4.350 0.001 0.000 0.193 91 E C 1.557 178.118 176.600 -0.066 0.000 0.988 91 E CA 1.356 57.659 56.400 -0.161 0.000 0.804 91 E CB -0.250 29.442 29.700 -0.013 0.000 0.745 91 E HN 0.434 nan 8.360 nan 0.000 0.458 92 D N 0.598 121.001 120.400 0.004 0.000 2.309 92 D HA -0.121 4.520 4.640 0.001 0.000 0.212 92 D C 1.683 178.018 176.300 0.059 0.000 0.968 92 D CA 0.459 54.473 54.000 0.023 0.000 0.882 92 D CB -0.045 40.837 40.800 0.137 0.000 0.918 92 D HN 0.147 nan 8.370 nan 0.000 0.503 93 I N 1.132 121.711 120.570 0.014 0.000 2.248 93 I HA -0.269 3.901 4.170 0.001 0.000 0.248 93 I C 2.154 178.225 176.117 -0.078 0.000 1.107 93 I CA 1.355 62.656 61.300 0.003 0.000 1.373 93 I CB -0.898 36.983 38.000 -0.198 0.000 1.055 93 I HN 0.246 nan 8.210 nan 0.000 0.418 94 H N 0.644 119.681 119.070 -0.056 0.000 2.319 94 H HA -0.182 4.374 4.556 0.001 0.000 0.299 94 H C 2.284 177.557 175.328 -0.092 0.000 1.092 94 H CA 1.596 57.626 56.048 -0.030 0.000 1.302 94 H CB -0.212 29.535 29.762 -0.026 0.000 1.373 94 H HN 0.341 nan 8.280 nan 0.000 0.497 95 Q N 0.171 119.961 119.800 -0.016 0.000 2.045 95 Q HA -0.162 4.178 4.340 0.001 0.000 0.206 95 Q C 2.231 178.120 176.000 -0.185 0.000 0.991 95 Q CA 1.572 57.277 55.803 -0.163 0.000 0.851 95 Q CB -0.561 27.988 28.738 -0.314 0.000 0.911 95 Q HN 0.497 nan 8.270 nan 0.000 0.418 96 Y N 0.205 120.487 120.300 -0.030 0.000 2.181 96 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 96 Y C 2.439 178.273 175.900 -0.109 0.000 1.146 96 Y CA 1.591 59.667 58.100 -0.039 0.000 1.164 96 Y CB -0.408 38.051 38.460 -0.003 0.000 0.982 96 Y HN 0.111 nan 8.280 nan 0.000 0.515 97 R N 0.821 121.308 120.500 -0.021 0.000 2.073 97 R HA -0.196 4.144 4.340 0.001 0.000 0.234 97 R C 1.864 178.048 176.300 -0.192 0.000 1.134 97 R CA 2.131 58.118 56.100 -0.188 0.000 0.952 97 R CB -0.310 29.725 30.300 -0.442 0.000 0.850 97 R HN 0.401 nan 8.270 nan 0.000 0.433 98 E N 0.230 120.342 120.200 -0.148 0.000 2.110 98 E HA -0.256 4.094 4.350 0.001 0.000 0.193 98 E C 2.119 178.637 176.600 -0.138 0.000 0.988 98 E CA 1.330 57.653 56.400 -0.128 0.000 0.804 98 E CB -0.085 29.563 29.700 -0.087 0.000 0.745 98 E HN 0.493 nan 8.360 nan 0.000 0.458 99 Q N 0.894 120.620 119.800 -0.124 0.000 2.061 99 Q HA -0.205 4.136 4.340 0.001 0.000 0.204 99 Q C 2.197 178.124 176.000 -0.123 0.000 0.984 99 Q CA 1.358 57.093 55.803 -0.113 0.000 0.846 99 Q CB -0.073 28.655 28.738 -0.016 0.000 0.902 99 Q HN 0.298 nan 8.270 nan 0.000 0.421 100 I N 0.629 121.088 120.570 -0.185 0.000 2.163 100 I HA -0.311 3.859 4.170 0.001 0.000 0.243 100 I C 2.362 178.292 176.117 -0.312 0.000 1.085 100 I CA 1.441 62.503 61.300 -0.397 0.000 1.347 100 I CB -0.200 37.411 38.000 -0.649 0.000 1.044 100 I HN 0.163 nan 8.210 nan 0.000 0.408 101 K N 0.385 120.651 120.400 -0.222 0.000 2.097 101 K HA -0.152 4.169 4.320 0.001 0.000 0.206 101 K C 2.267 178.804 176.600 -0.105 0.000 1.049 101 K CA 1.278 57.477 56.287 -0.147 0.000 0.933 101 K CB -0.130 32.299 32.500 -0.119 0.000 0.717 101 K HN 0.304 nan 8.250 nan 0.000 0.442 102 R N 0.300 120.732 120.500 -0.113 0.000 2.073 102 R HA -0.047 4.293 4.340 0.001 0.000 0.229 102 R C 2.320 178.586 176.300 -0.057 0.000 1.120 102 R CA 0.948 56.991 56.100 -0.094 0.000 0.967 102 R CB -0.416 29.797 30.300 -0.145 0.000 0.862 102 R HN -0.031 nan 8.270 nan 0.000 0.436 103 V N 1.645 121.532 119.914 -0.045 0.000 2.332 103 V HA -0.226 3.895 4.120 0.001 0.000 0.248 103 V C 1.914 178.025 176.094 0.027 0.000 1.055 103 V CA 1.653 63.973 62.300 0.034 0.000 1.038 103 V CB -0.268 31.602 31.823 0.078 0.000 0.651 103 V HN 0.211 nan 8.190 nan 0.000 0.450 104 K N -0.772 119.618 120.400 -0.017 0.000 2.426 104 K HA 0.058 4.378 4.320 0.001 0.000 0.193 104 K C 0.641 177.249 176.600 0.015 0.000 1.028 104 K CA 0.312 56.608 56.287 0.016 0.000 1.047 104 K CB -0.388 32.112 32.500 -0.001 0.000 0.821 104 K HN 0.490 nan 8.250 nan 0.000 0.513 105 D N 1.015 121.413 120.400 -0.004 0.000 2.697 105 D HA -0.159 4.481 4.640 0.001 0.000 0.238 105 D C -1.174 175.129 176.300 0.004 0.000 1.152 105 D CA 0.677 54.676 54.000 -0.001 0.000 0.666 105 D CB -1.010 39.797 40.800 0.011 0.000 1.037 105 D HN 0.134 nan 8.370 nan 0.000 0.423 106 S N -0.178 115.519 115.700 -0.005 0.000 2.533 106 S HA 0.435 4.905 4.470 0.001 0.000 0.271 106 S C 0.197 174.799 174.600 0.003 0.000 1.143 106 S CA -0.059 58.147 58.200 0.010 0.000 0.891 106 S CB 1.346 64.564 63.200 0.029 0.000 1.105 106 S HN 0.108 nan 8.310 nan 0.000 0.468 107 D N 1.679 122.090 120.400 0.019 0.000 2.340 107 D HA 0.180 4.821 4.640 0.001 0.000 0.220 107 D C -0.081 176.246 176.300 0.044 0.000 1.039 107 D CA 0.276 54.289 54.000 0.022 0.000 0.866 107 D CB 0.041 40.855 40.800 0.025 0.000 0.913 107 D HN 0.402 nan 8.370 nan 0.000 0.523 108 D N 0.224 120.664 120.400 0.067 0.000 2.328 108 D HA 0.214 4.855 4.640 0.001 0.000 0.243 108 D C -1.505 174.886 176.300 0.152 0.000 1.324 108 D CA -0.559 53.521 54.000 0.133 0.000 0.966 108 D CB 1.246 42.139 40.800 0.157 0.000 1.324 108 D HN -0.203 nan 8.370 nan 0.000 0.549 109 V N 3.989 123.944 119.914 0.068 0.000 2.483 109 V HA 0.547 4.667 4.120 0.001 0.000 0.295 109 V C -1.980 174.032 176.094 -0.137 0.000 1.035 109 V CA -1.925 60.375 62.300 -0.000 0.000 0.896 109 V CB 1.731 33.540 31.823 -0.024 0.000 0.986 109 V HN 0.411 nan 8.190 nan 0.000 0.447 110 P HA 0.244 nan 4.420 nan 0.000 0.262 110 P C -0.615 176.655 177.300 -0.051 0.000 1.199 110 P CA 0.595 63.440 63.100 -0.425 0.000 0.763 110 P CB 0.193 31.663 31.700 -0.383 0.000 0.790 111 M N 1.923 121.517 119.600 -0.010 0.000 2.575 111 M HA 0.503 4.984 4.480 0.001 0.000 0.284 111 M C -1.151 175.182 176.300 0.055 0.000 1.253 111 M CA -1.056 54.279 55.300 0.059 0.000 0.861 111 M CB 2.732 35.362 32.600 0.050 0.000 1.733 111 M HN -0.140 nan 8.290 nan 0.000 0.462 112 V N 2.251 122.195 119.914 0.050 0.000 2.638 112 V HA 0.431 4.552 4.120 0.001 0.000 0.306 112 V C -1.055 175.087 176.094 0.080 0.000 1.052 112 V CA -0.804 61.528 62.300 0.052 0.000 0.885 112 V CB 2.148 33.963 31.823 -0.013 0.000 0.999 112 V HN 0.676 nan 8.190 nan 0.000 0.424 113 L N 6.403 127.731 121.223 0.175 0.000 2.331 113 L HA 0.592 4.933 4.340 0.001 0.000 0.278 113 L C -0.392 176.644 176.870 0.276 0.000 1.106 113 L CA 0.497 55.510 54.840 0.289 0.000 0.824 113 L CB 1.299 43.607 42.059 0.415 0.000 1.142 113 L HN 0.474 nan 8.230 nan 0.000 0.443 114 V N 4.720 124.733 119.914 0.165 0.000 2.443 114 V HA 0.558 4.679 4.120 0.001 0.000 0.293 114 V C 0.505 176.435 176.094 -0.273 0.000 1.021 114 V CA -0.521 61.736 62.300 -0.073 0.000 0.848 114 V CB 1.333 33.042 31.823 -0.189 0.000 0.998 114 V HN 0.902 nan 8.190 nan 0.000 0.424 115 G N 2.878 111.454 108.800 -0.372 0.000 2.393 115 G HA2 0.397 4.358 3.960 0.001 0.000 0.311 115 G HA3 0.397 4.358 3.960 0.001 0.000 0.311 115 G C -0.325 174.279 174.900 -0.493 0.000 1.067 115 G CA -0.247 44.340 45.100 -0.856 0.000 1.000 115 G HN 0.623 nan 8.290 nan 0.000 0.422 116 N N 1.218 119.642 118.700 -0.459 0.000 2.447 116 N HA 0.298 5.039 4.740 0.001 0.000 0.271 116 N C 0.638 176.044 175.510 -0.172 0.000 1.226 116 N CA -0.554 52.348 53.050 -0.246 0.000 0.980 116 N CB 0.501 38.882 38.487 -0.177 0.000 1.206 116 N HN 0.496 nan 8.380 nan 0.000 0.558 117 K N -0.841 119.494 120.400 -0.109 0.000 3.167 117 K HA -0.158 4.163 4.320 0.001 0.000 0.272 117 K C 0.161 176.712 176.600 -0.082 0.000 1.137 117 K CA 0.528 56.771 56.287 -0.074 0.000 0.800 117 K CB -2.117 30.362 32.500 -0.035 0.000 1.253 117 K HN 0.377 nan 8.250 nan 0.000 0.497 118 S N 1.238 116.876 115.700 -0.103 0.000 2.469 118 S HA -0.133 4.337 4.470 0.001 0.000 0.238 118 S C 1.504 176.057 174.600 -0.078 0.000 0.998 118 S CA 1.467 59.613 58.200 -0.089 0.000 0.957 118 S CB -0.122 63.015 63.200 -0.105 0.000 0.764 118 S HN 0.568 nan 8.310 nan 0.000 0.514 119 D N 0.855 121.201 120.400 -0.091 0.000 2.312 119 D HA -0.057 4.584 4.640 0.001 0.000 0.211 119 D C 0.433 176.694 176.300 -0.066 0.000 0.964 119 D CA 0.292 54.238 54.000 -0.089 0.000 0.877 119 D CB -0.157 40.566 40.800 -0.127 0.000 0.924 119 D HN 0.336 nan 8.370 nan 0.000 0.515 120 L N 1.101 122.292 121.223 -0.052 0.000 2.326 120 L HA 0.437 4.777 4.340 0.001 0.000 0.278 120 L C 0.906 177.762 176.870 -0.023 0.000 1.092 120 L CA -0.833 53.988 54.840 -0.032 0.000 0.810 120 L CB 1.392 43.440 42.059 -0.019 0.000 1.153 120 L HN -0.048 nan 8.230 nan 0.000 0.439 121 A N 3.181 125.990 122.820 -0.017 0.000 2.280 121 A HA 0.608 4.929 4.320 0.001 0.000 0.268 121 A C 0.946 178.528 177.584 -0.004 0.000 1.111 121 A CA 0.250 52.280 52.037 -0.012 0.000 0.814 121 A CB 0.220 19.214 19.000 -0.011 0.000 1.093 121 A HN 1.346 nan 8.150 nan 0.000 0.498 122 A N -0.326 122.493 122.820 -0.003 0.000 2.739 122 A HA -0.141 4.180 4.320 0.001 0.000 0.296 122 A C 0.617 178.205 177.584 0.006 0.000 1.488 122 A CA 1.261 53.300 52.037 0.002 0.000 0.746 122 A CB -2.153 16.850 19.000 0.005 0.000 1.047 122 A HN 1.595 nan 8.150 nan 0.000 0.477 123 R N -0.602 119.900 120.500 0.004 0.000 2.734 123 R HA 0.389 4.730 4.340 0.001 0.000 0.266 123 R C 0.967 177.273 176.300 0.009 0.000 1.044 123 R CA 0.611 56.717 56.100 0.009 0.000 1.128 123 R CB 0.038 30.342 30.300 0.006 0.000 1.010 123 R HN 0.882 nan 8.270 nan 0.000 0.461 124 T N -1.634 112.930 114.554 0.017 0.000 3.000 124 T HA 0.123 4.473 4.350 0.001 0.000 0.248 124 T C 0.615 175.306 174.700 -0.015 0.000 1.034 124 T CA -0.277 61.830 62.100 0.012 0.000 1.060 124 T CB 0.396 69.283 68.868 0.031 0.000 0.983 124 T HN 0.272 nan 8.240 nan 0.000 0.482 125 V N 2.882 122.774 119.914 -0.036 0.000 2.406 125 V HA 0.286 4.407 4.120 0.001 0.000 0.272 125 V C 0.142 176.138 176.094 -0.164 0.000 1.043 125 V CA -0.876 61.316 62.300 -0.181 0.000 0.915 125 V CB 0.877 32.519 31.823 -0.301 0.000 0.988 125 V HN 0.444 nan 8.190 nan 0.000 0.466 126 E N 2.709 122.806 120.200 -0.172 0.000 2.366 126 E HA 0.045 4.395 4.350 0.001 0.000 0.266 126 E C 1.054 177.577 176.600 -0.128 0.000 1.015 126 E CA 0.029 56.365 56.400 -0.107 0.000 0.906 126 E CB 0.960 30.618 29.700 -0.071 0.000 0.979 126 E HN 0.708 nan 8.360 nan 0.000 0.443 127 S N 3.754 119.429 115.700 -0.042 0.000 2.365 127 S HA -0.260 4.210 4.470 0.001 0.000 0.225 127 S C 1.897 176.480 174.600 -0.028 0.000 1.039 127 S CA 1.671 59.883 58.200 0.020 0.000 1.033 127 S CB -0.006 63.244 63.200 0.084 0.000 0.887 127 S HN 0.580 nan 8.310 nan 0.000 0.447 128 R N 0.493 120.978 120.500 -0.024 0.000 2.105 128 R HA -0.134 4.207 4.340 0.001 0.000 0.239 128 R C 2.544 178.811 176.300 -0.055 0.000 1.135 128 R CA 1.928 58.014 56.100 -0.024 0.000 0.967 128 R CB -0.404 29.890 30.300 -0.011 0.000 0.861 128 R HN 0.586 nan 8.270 nan 0.000 0.442 129 Q N -0.437 119.318 119.800 -0.074 0.000 2.119 129 Q HA -0.106 4.235 4.340 0.001 0.000 0.201 129 Q C 1.878 177.864 176.000 -0.025 0.000 0.972 129 Q CA 1.417 57.198 55.803 -0.037 0.000 0.847 129 Q CB -0.051 28.680 28.738 -0.012 0.000 0.903 129 Q HN 0.484 nan 8.270 nan 0.000 0.433 130 A N 0.506 123.189 122.820 -0.229 0.000 1.930 130 A HA -0.244 4.077 4.320 0.001 0.000 0.217 130 A C 1.939 179.241 177.584 -0.471 0.000 1.175 130 A CA 1.547 53.378 52.037 -0.344 0.000 0.627 130 A CB -0.594 17.997 19.000 -0.683 0.000 0.815 130 A HN 0.538 nan 8.150 nan 0.000 0.443 131 Q N -0.512 119.051 119.800 -0.395 0.000 2.084 131 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 131 Q C 1.305 177.262 176.000 -0.071 0.000 0.978 131 Q CA 1.772 57.473 55.803 -0.170 0.000 0.844 131 Q CB -0.113 28.617 28.738 -0.012 0.000 0.898 131 Q HN 0.598 nan 8.270 nan 0.000 0.426 132 D N 0.235 120.599 120.400 -0.060 0.000 2.117 132 D HA -0.162 4.479 4.640 0.001 0.000 0.197 132 D C 1.808 178.070 176.300 -0.063 0.000 0.987 132 D CA 0.646 54.621 54.000 -0.041 0.000 0.829 132 D CB -0.227 40.555 40.800 -0.030 0.000 0.961 132 D HN 0.189 nan 8.370 nan 0.000 0.460 133 L N 1.133 122.321 121.223 -0.059 0.000 1.970 133 L HA -0.148 4.192 4.340 0.001 0.000 0.212 133 L C 2.162 178.995 176.870 -0.063 0.000 1.071 133 L CA 2.214 56.989 54.840 -0.109 0.000 0.751 133 L CB -1.061 40.950 42.059 -0.080 0.000 0.889 133 L HN 0.009 nan 8.230 nan 0.000 0.432 134 A N -0.425 122.402 122.820 0.012 0.000 1.917 134 A HA -0.306 4.015 4.320 0.001 0.000 0.219 134 A C 2.535 180.178 177.584 0.099 0.000 1.182 134 A CA 2.134 54.240 52.037 0.114 0.000 0.633 134 A CB -0.773 18.311 19.000 0.139 0.000 0.819 134 A HN 0.567 nan 8.150 nan 0.000 0.448 135 R N 0.354 120.878 120.500 0.041 0.000 2.083 135 R HA -0.174 4.166 4.340 0.001 0.000 0.237 135 R C 2.442 178.747 176.300 0.009 0.000 1.137 135 R CA 2.335 58.455 56.100 0.033 0.000 0.951 135 R CB -0.410 29.898 30.300 0.013 0.000 0.851 135 R HN 0.642 nan 8.270 nan 0.000 0.434 136 S N -0.937 114.722 115.700 -0.069 0.000 2.442 136 S HA -0.135 4.335 4.470 0.001 0.000 0.236 136 S C 1.503 176.036 174.600 -0.111 0.000 1.007 136 S CA 0.746 58.865 58.200 -0.135 0.000 0.965 136 S CB -0.281 62.771 63.200 -0.246 0.000 0.773 136 S HN 0.444 nan 8.310 nan 0.000 0.504 137 Y N 1.744 122.059 120.300 0.025 0.000 2.510 137 Y HA 0.389 4.939 4.550 0.001 0.000 0.273 137 Y C 1.928 177.855 175.900 0.046 0.000 1.119 137 Y CA -0.669 57.449 58.100 0.031 0.000 1.286 137 Y CB -0.461 38.013 38.460 0.023 0.000 1.061 137 Y HN 0.423 nan 8.280 nan 0.000 0.542 138 G N 1.492 110.402 108.800 0.184 0.000 2.248 138 G HA2 -0.241 3.720 3.960 0.001 0.000 0.263 138 G HA3 -0.241 3.720 3.960 0.001 0.000 0.263 138 G C -0.011 174.981 174.900 0.154 0.000 1.082 138 G CA 0.361 45.545 45.100 0.140 0.000 0.863 138 G HN 0.459 nan 8.290 nan 0.000 0.495 139 I N -3.377 117.292 120.570 0.166 0.000 2.934 139 I HA 0.831 5.001 4.170 0.001 0.000 0.306 139 I C -2.547 173.665 176.117 0.158 0.000 1.110 139 I CA -3.362 58.033 61.300 0.158 0.000 1.019 139 I CB 2.023 40.115 38.000 0.153 0.000 1.227 139 I HN -0.113 nan 8.210 nan 0.000 0.434 140 P HA 0.145 nan 4.420 nan 0.000 0.272 140 P C -1.714 175.715 177.300 0.215 0.000 1.230 140 P CA 0.264 63.452 63.100 0.146 0.000 0.788 140 P CB 0.176 31.932 31.700 0.093 0.000 0.949 141 Y N 2.726 123.062 120.300 0.061 0.000 2.338 141 Y HA 0.500 5.051 4.550 0.001 0.000 0.333 141 Y C -1.449 174.469 175.900 0.029 0.000 0.968 141 Y CA -1.123 57.018 58.100 0.068 0.000 1.123 141 Y CB 0.815 39.334 38.460 0.097 0.000 1.165 141 Y HN 0.145 nan 8.280 nan 0.000 0.452 142 I N 5.423 125.723 120.570 -0.450 0.000 2.474 142 I HA 0.359 4.530 4.170 0.001 0.000 0.294 142 I C -0.509 175.179 176.117 -0.715 0.000 1.005 142 I CA -0.934 60.071 61.300 -0.491 0.000 1.113 142 I CB 1.993 39.842 38.000 -0.251 0.000 1.289 142 I HN 0.659 nan 8.210 nan 0.000 0.436 143 E N 3.752 123.598 120.200 -0.591 0.000 2.156 143 E HA 0.492 4.842 4.350 0.001 0.000 0.279 143 E C -0.467 175.973 176.600 -0.267 0.000 0.965 143 E CA -0.394 55.745 56.400 -0.435 0.000 0.789 143 E CB 1.940 31.442 29.700 -0.330 0.000 1.098 143 E HN 0.703 nan 8.360 nan 0.000 0.397 144 T N -0.641 113.774 114.554 -0.231 0.000 2.901 144 T HA 0.554 4.904 4.350 0.001 0.000 0.293 144 T C -0.481 174.135 174.700 -0.141 0.000 1.084 144 T CA -0.916 61.082 62.100 -0.169 0.000 1.008 144 T CB 1.839 70.614 68.868 -0.155 0.000 1.170 144 T HN 0.204 nan 8.240 nan 0.000 0.509 145 S N -0.096 115.534 115.700 -0.118 0.000 2.707 145 S HA 0.589 5.060 4.470 0.001 0.000 0.303 145 S C 1.172 175.714 174.600 -0.097 0.000 1.132 145 S CA -0.212 57.916 58.200 -0.120 0.000 1.046 145 S CB 0.719 63.829 63.200 -0.149 0.000 1.004 145 S HN 1.153 nan 8.310 nan 0.000 0.483 146 A N 4.857 127.656 122.820 -0.035 0.000 2.070 146 A HA -0.032 4.288 4.320 0.001 0.000 0.220 146 A C 1.973 179.521 177.584 -0.060 0.000 1.159 146 A CA 1.585 53.661 52.037 0.066 0.000 0.656 146 A CB -0.349 18.790 19.000 0.231 0.000 0.800 146 A HN 0.825 nan 8.150 nan 0.000 0.453 147 K N -0.474 119.630 120.400 -0.492 0.000 2.044 147 K HA -0.099 4.221 4.320 0.001 0.000 0.204 147 K C 1.979 178.305 176.600 -0.457 0.000 1.049 147 K CA 1.755 57.410 56.287 -1.053 0.000 0.945 147 K CB -0.178 31.657 32.500 -1.108 0.000 0.724 147 K HN 0.539 nan 8.250 nan 0.000 0.440 148 T N -2.529 111.854 114.554 -0.284 0.000 3.065 148 T HA 0.143 4.493 4.350 0.001 0.000 0.252 148 T C 0.970 175.600 174.700 -0.117 0.000 1.099 148 T CA 0.295 62.290 62.100 -0.174 0.000 1.063 148 T CB 0.134 68.916 68.868 -0.143 0.000 0.948 148 T HN 0.444 nan 8.240 nan 0.000 0.506 149 R N 0.135 120.570 120.500 -0.108 0.000 3.840 149 R HA -0.165 4.176 4.340 0.001 0.000 0.464 149 R C 0.271 176.522 176.300 -0.082 0.000 0.986 149 R CA 0.918 56.973 56.100 -0.075 0.000 1.305 149 R CB -1.686 28.578 30.300 -0.060 0.000 1.950 149 R HN 0.674 nan 8.270 nan 0.000 0.526 150 Q N 0.837 120.581 119.800 -0.093 0.000 2.308 150 Q HA 0.035 4.375 4.340 0.001 0.000 0.313 150 Q C 1.046 176.986 176.000 -0.099 0.000 1.075 150 Q CA 2.029 57.776 55.803 -0.093 0.000 0.995 150 Q CB 0.406 29.086 28.738 -0.096 0.000 1.107 150 Q HN 0.529 nan 8.270 nan 0.000 0.380 151 G N 3.040 111.779 108.800 -0.101 0.000 2.212 151 G HA2 -0.329 3.631 3.960 0.001 0.000 0.266 151 G HA3 -0.329 3.631 3.960 0.001 0.000 0.266 151 G C 0.723 175.570 174.900 -0.088 0.000 0.978 151 G CA 0.398 45.431 45.100 -0.111 0.000 0.632 151 G HN 0.581 nan 8.290 nan 0.000 0.537 152 V N 0.449 120.329 119.914 -0.057 0.000 2.343 152 V HA -0.165 3.956 4.120 0.001 0.000 0.247 152 V C 2.583 178.721 176.094 0.072 0.000 1.051 152 V CA 2.868 65.192 62.300 0.040 0.000 1.036 152 V CB -0.402 31.439 31.823 0.030 0.000 0.654 152 V HN 0.641 nan 8.190 nan 0.000 0.451 153 E N -0.334 119.789 120.200 -0.127 0.000 2.046 153 E HA -0.176 4.175 4.350 0.001 0.000 0.190 153 E C 2.010 178.453 176.600 -0.261 0.000 0.982 153 E CA 1.210 57.384 56.400 -0.377 0.000 0.800 153 E CB -0.199 29.164 29.700 -0.562 0.000 0.756 153 E HN 0.576 nan 8.360 nan 0.000 0.449 154 D N 1.046 121.355 120.400 -0.152 0.000 2.103 154 D HA -0.214 4.427 4.640 0.001 0.000 0.190 154 D C 1.932 178.212 176.300 -0.034 0.000 0.997 154 D CA 1.635 55.591 54.000 -0.073 0.000 0.833 154 D CB -0.520 40.232 40.800 -0.080 0.000 0.961 154 D HN 0.156 nan 8.370 nan 0.000 0.447 155 A N 0.281 123.054 122.820 -0.078 0.000 1.869 155 A HA -0.225 4.096 4.320 0.001 0.000 0.218 155 A C 2.285 179.797 177.584 -0.119 0.000 1.203 155 A CA 1.634 53.582 52.037 -0.148 0.000 0.638 155 A CB -1.232 17.606 19.000 -0.269 0.000 0.831 155 A HN 0.217 nan 8.150 nan 0.000 0.450 156 F N -2.252 117.690 119.950 -0.014 0.000 2.146 156 F HA -0.108 4.419 4.527 0.001 0.000 0.298 156 F C 2.299 178.193 175.800 0.157 0.000 1.096 156 F CA 1.317 59.351 58.000 0.057 0.000 1.275 156 F CB -0.445 38.599 39.000 0.074 0.000 1.008 156 F HN 0.238 nan 8.300 nan 0.000 0.480 157 Y N 0.280 120.639 120.300 0.099 0.000 2.263 157 Y HA -0.149 4.402 4.550 0.001 0.000 0.292 157 Y C 2.658 178.535 175.900 -0.038 0.000 1.130 157 Y CA 1.051 59.152 58.100 0.001 0.000 1.179 157 Y CB -1.621 36.835 38.460 -0.006 0.000 0.998 157 Y HN -0.017 nan 8.280 nan 0.000 0.532 158 T N 0.700 115.334 114.554 0.134 0.000 2.720 158 T HA -0.193 4.158 4.350 0.001 0.000 0.268 158 T C 2.043 176.759 174.700 0.025 0.000 1.037 158 T CA 1.380 63.513 62.100 0.054 0.000 1.144 158 T CB -0.643 68.243 68.868 0.030 0.000 0.864 158 T HN 0.167 nan 8.240 nan 0.000 0.444 159 L N 1.347 122.582 121.223 0.019 0.000 2.083 159 L HA -0.014 4.327 4.340 0.001 0.000 0.209 159 L C 2.392 179.246 176.870 -0.028 0.000 1.083 159 L CA 1.416 56.255 54.840 -0.001 0.000 0.752 159 L CB -0.764 41.287 42.059 -0.013 0.000 0.899 159 L HN 0.082 nan 8.230 nan 0.000 0.433 160 V N -0.138 119.721 119.914 -0.092 0.000 2.407 160 V HA -0.278 3.842 4.120 0.001 0.000 0.248 160 V C 2.695 178.655 176.094 -0.223 0.000 1.055 160 V CA 2.007 64.118 62.300 -0.316 0.000 1.049 160 V CB -0.683 30.748 31.823 -0.653 0.000 0.662 160 V HN 0.460 nan 8.190 nan 0.000 0.455 161 R N -0.264 120.168 120.500 -0.113 0.000 2.120 161 R HA -0.118 4.223 4.340 0.001 0.000 0.234 161 R C 2.270 178.597 176.300 0.045 0.000 1.123 161 R CA 1.123 57.203 56.100 -0.033 0.000 0.975 161 R CB -0.214 30.084 30.300 -0.003 0.000 0.866 161 R HN 0.512 nan 8.270 nan 0.000 0.446 162 E N 0.647 120.880 120.200 0.056 0.000 2.152 162 E HA -0.114 4.237 4.350 0.001 0.000 0.192 162 E C 2.030 178.715 176.600 0.142 0.000 0.983 162 E CA 0.857 57.334 56.400 0.127 0.000 0.818 162 E CB -0.014 29.725 29.700 0.064 0.000 0.758 162 E HN 0.388 nan 8.360 nan 0.000 0.467 163 I N 0.853 121.467 120.570 0.074 0.000 2.142 163 I HA -0.275 3.896 4.170 0.001 0.000 0.240 163 I C 2.556 178.796 176.117 0.206 0.000 1.078 163 I CA 1.099 62.477 61.300 0.130 0.000 1.343 163 I CB -0.238 37.883 38.000 0.201 0.000 1.046 163 I HN -0.011 nan 8.210 nan 0.000 0.405 164 R N 0.549 121.168 120.500 0.197 0.000 2.103 164 R HA -0.240 4.101 4.340 0.001 0.000 0.242 164 R C 2.150 178.542 176.300 0.153 0.000 1.142 164 R CA 1.595 57.806 56.100 0.185 0.000 0.960 164 R CB -0.389 29.990 30.300 0.132 0.000 0.858 164 R HN 0.524 nan 8.270 nan 0.000 0.439 165 Q N -0.834 119.068 119.800 0.170 0.000 2.432 165 Q HA -0.002 4.339 4.340 0.001 0.000 0.205 165 Q C 0.005 176.072 176.000 0.112 0.000 0.945 165 Q CA 0.413 56.292 55.803 0.128 0.000 0.924 165 Q CB 0.242 29.042 28.738 0.103 0.000 1.016 165 Q HN 0.430 nan 8.270 nan 0.000 0.503 166 H N 0.000 119.108 119.070 0.063 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.084 56.048 0.059 0.000 1.023 166 H CB 0.000 29.804 29.762 0.069 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496