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 1hac_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 1.232 122.471 121.223 0.027 0.000 2.991 2 L HA -0.092 4.249 4.340 0.001 0.000 0.650 2 L C 0.806 177.691 176.870 0.024 0.000 1.327 2 L CA 1.158 56.021 54.840 0.039 0.000 1.153 2 L CB -0.801 41.291 42.059 0.055 0.000 1.914 2 L HN 1.096 nan 8.230 nan 0.000 0.856 3 S N 0.936 116.646 115.700 0.017 0.000 2.617 3 S HA 0.454 4.924 4.470 0.001 0.000 0.259 3 S C -1.237 173.367 174.600 0.008 0.000 1.301 3 S CA -0.259 57.947 58.200 0.009 0.000 0.984 3 S CB 1.384 64.587 63.200 0.006 0.000 0.954 3 S HN 0.297 nan 8.310 nan 0.000 0.572 4 P HA 0.077 nan 4.420 nan 0.000 0.215 4 P C 1.658 178.956 177.300 -0.004 0.000 1.157 4 P CA 1.968 65.067 63.100 -0.001 0.000 0.859 4 P CB -0.459 31.239 31.700 -0.003 0.000 0.786 5 A N 0.117 122.935 122.820 -0.003 0.000 1.997 5 A HA -0.270 4.050 4.320 0.001 0.000 0.221 5 A C 1.993 179.574 177.584 -0.004 0.000 1.172 5 A CA 2.304 54.338 52.037 -0.004 0.000 0.645 5 A CB -1.423 17.575 19.000 -0.004 0.000 0.813 5 A HN 0.127 nan 8.150 nan 0.000 0.454 6 D N -0.643 119.758 120.400 0.001 0.000 2.137 6 D HA -0.049 4.592 4.640 0.001 0.000 0.202 6 D C 1.884 178.180 176.300 -0.006 0.000 0.970 6 D CA 1.134 55.139 54.000 0.009 0.000 0.837 6 D CB -0.216 40.599 40.800 0.025 0.000 0.981 6 D HN 0.492 nan 8.370 nan 0.000 0.475 7 K N 0.013 120.407 120.400 -0.010 0.000 2.366 7 K HA 0.021 4.341 4.320 0.001 0.000 0.198 7 K C 1.842 178.416 176.600 -0.042 0.000 1.044 7 K CA 0.613 56.882 56.287 -0.030 0.000 0.973 7 K CB 0.167 32.659 32.500 -0.013 0.000 0.767 7 K HN 0.008 nan 8.250 nan 0.000 0.475 8 T N 1.129 115.668 114.554 -0.025 0.000 2.894 8 T HA -0.011 4.339 4.350 0.001 0.000 0.258 8 T C 1.522 176.212 174.700 -0.016 0.000 1.043 8 T CA 0.903 62.993 62.100 -0.018 0.000 1.141 8 T CB -0.063 68.799 68.868 -0.010 0.000 0.873 8 T HN 0.310 nan 8.240 nan 0.000 0.449 9 N N 0.478 119.168 118.700 -0.016 0.000 2.250 9 N HA -0.030 4.710 4.740 0.001 0.000 0.181 9 N C 1.894 177.399 175.510 -0.008 0.000 1.017 9 N CA 0.569 53.616 53.050 -0.005 0.000 0.866 9 N CB -0.012 38.474 38.487 -0.002 0.000 0.985 9 N HN 0.075 nan 8.380 nan 0.000 0.429 10 V N 2.301 122.178 119.914 -0.061 0.000 2.255 10 V HA -0.283 3.838 4.120 0.001 0.000 0.247 10 V C 2.298 178.338 176.094 -0.089 0.000 1.051 10 V CA 1.691 63.893 62.300 -0.163 0.000 1.018 10 V CB -0.429 31.165 31.823 -0.382 0.000 0.641 10 V HN 0.270 nan 8.190 nan 0.000 0.445 11 K N -0.305 120.048 120.400 -0.078 0.000 2.015 11 K HA -0.280 4.040 4.320 0.001 0.000 0.216 11 K C 2.281 178.914 176.600 0.056 0.000 1.052 11 K CA 1.884 58.165 56.287 -0.010 0.000 0.937 11 K CB -0.608 31.881 32.500 -0.017 0.000 0.719 11 K HN 0.495 nan 8.250 nan 0.000 0.446 12 A N 1.384 124.227 122.820 0.037 0.000 1.851 12 A HA -0.206 4.115 4.320 0.001 0.000 0.216 12 A C 2.408 180.037 177.584 0.075 0.000 1.195 12 A CA 2.388 54.453 52.037 0.046 0.000 0.622 12 A CB -0.999 18.020 19.000 0.032 0.000 0.831 12 A HN 0.420 nan 8.150 nan 0.000 0.444 13 A N -1.651 121.229 122.820 0.100 0.000 1.869 13 A HA -0.273 4.047 4.320 0.001 0.000 0.218 13 A C 2.209 179.897 177.584 0.173 0.000 1.203 13 A CA 1.648 53.773 52.037 0.147 0.000 0.638 13 A CB -1.184 17.937 19.000 0.202 0.000 0.831 13 A HN 0.827 nan 8.150 nan 0.000 0.450 14 W N 0.285 121.570 121.300 -0.026 0.000 2.425 14 W HA -0.109 4.552 4.660 0.001 0.000 0.277 14 W C 2.280 178.797 176.519 -0.003 0.000 1.231 14 W CA 1.017 58.352 57.345 -0.017 0.000 1.248 14 W CB -0.312 29.107 29.460 -0.067 0.000 1.117 14 W HN 0.477 nan 8.180 nan 0.000 0.568 15 G N 0.488 109.361 108.800 0.121 0.000 2.459 15 G HA2 -0.290 3.671 3.960 0.001 0.000 0.217 15 G HA3 -0.290 3.671 3.960 0.001 0.000 0.217 15 G C 1.514 176.408 174.900 -0.011 0.000 1.183 15 G CA 0.704 45.833 45.100 0.048 0.000 0.776 15 G HN 0.003 nan 8.290 nan 0.000 0.552 16 K N 0.433 120.826 120.400 -0.011 0.000 2.551 16 K HA 0.165 4.486 4.320 0.001 0.000 0.192 16 K C 2.160 178.705 176.600 -0.091 0.000 1.027 16 K CA 0.027 56.293 56.287 -0.036 0.000 1.059 16 K CB 0.175 32.671 32.500 -0.006 0.000 0.831 16 K HN 0.302 nan 8.250 nan 0.000 0.508 17 V N -0.427 119.386 119.914 -0.169 0.000 2.374 17 V HA 0.010 4.130 4.120 0.001 0.000 0.241 17 V C 1.518 177.446 176.094 -0.277 0.000 1.034 17 V CA 1.243 63.363 62.300 -0.300 0.000 1.037 17 V CB -0.565 30.822 31.823 -0.725 0.000 0.682 17 V HN 0.595 nan 8.190 nan 0.000 0.463 18 G N 0.521 109.182 108.800 -0.231 0.000 2.574 18 G HA2 -0.279 3.681 3.960 0.001 0.000 0.286 18 G HA3 -0.279 3.681 3.960 0.001 0.000 0.286 18 G C 1.055 175.869 174.900 -0.143 0.000 1.212 18 G CA 0.526 45.553 45.100 -0.121 0.000 0.979 18 G HN 1.082 nan 8.290 nan 0.000 0.557 19 A N -1.386 121.388 122.820 -0.076 0.000 2.066 19 A HA 0.116 4.437 4.320 0.001 0.000 0.218 19 A C 1.801 179.218 177.584 -0.279 0.000 1.157 19 A CA 1.891 53.837 52.037 -0.153 0.000 0.670 19 A CB -0.589 18.313 19.000 -0.162 0.000 0.804 19 A HN 0.758 nan 8.150 nan 0.000 0.453 20 H N -0.389 118.407 119.070 -0.457 0.000 2.545 20 H HA 0.012 4.568 4.556 0.001 0.000 0.282 20 H C 2.387 177.190 175.328 -0.875 0.000 1.020 20 H CA 0.547 56.126 56.048 -0.782 0.000 1.243 20 H CB -0.072 28.935 29.762 -1.259 0.000 1.377 20 H HN 0.591 nan 8.280 nan 0.000 0.581 21 A N 1.393 123.940 122.820 -0.455 0.000 1.881 21 A HA -0.238 4.083 4.320 0.001 0.000 0.219 21 A C 2.825 180.312 177.584 -0.162 0.000 1.215 21 A CA 1.971 53.808 52.037 -0.334 0.000 0.648 21 A CB -1.382 17.468 19.000 -0.250 0.000 0.832 21 A HN 0.491 nan 8.150 nan 0.000 0.455 22 G N 0.113 108.833 108.800 -0.134 0.000 2.476 22 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 22 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 22 G C 1.443 176.307 174.900 -0.061 0.000 1.164 22 G CA 1.431 46.493 45.100 -0.063 0.000 0.768 22 G HN 0.872 nan 8.290 nan 0.000 0.560 23 E N -0.948 119.171 120.200 -0.135 0.000 2.150 23 E HA -0.146 4.205 4.350 0.001 0.000 0.193 23 E C 2.135 178.752 176.600 0.028 0.000 0.985 23 E CA 0.840 57.194 56.400 -0.078 0.000 0.814 23 E CB -0.452 29.173 29.700 -0.125 0.000 0.752 23 E HN 0.429 nan 8.360 nan 0.000 0.466 24 Y N 1.557 121.764 120.300 -0.154 0.000 2.163 24 Y HA 0.044 4.595 4.550 0.001 0.000 0.288 24 Y C 2.789 178.622 175.900 -0.112 0.000 1.136 24 Y CA 0.953 58.925 58.100 -0.214 0.000 1.147 24 Y CB -1.229 37.051 38.460 -0.299 0.000 0.987 24 Y HN 0.238 nan 8.280 nan 0.000 0.509 25 G N -0.395 108.466 108.800 0.102 0.000 2.440 25 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 25 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 25 G C 1.952 176.876 174.900 0.039 0.000 1.154 25 G CA 1.240 46.393 45.100 0.087 0.000 0.767 25 G HN 0.465 nan 8.290 nan 0.000 0.552 26 A N 0.414 123.255 122.820 0.034 0.000 1.930 26 A HA 0.007 4.327 4.320 0.001 0.000 0.217 26 A C 2.138 179.712 177.584 -0.017 0.000 1.175 26 A CA 1.884 53.933 52.037 0.021 0.000 0.627 26 A CB -0.392 18.621 19.000 0.021 0.000 0.815 26 A HN 0.442 nan 8.150 nan 0.000 0.443 27 E N -0.235 119.961 120.200 -0.007 0.000 2.153 27 E HA -0.117 4.233 4.350 0.001 0.000 0.194 27 E C 2.129 178.686 176.600 -0.072 0.000 0.988 27 E CA 0.852 57.233 56.400 -0.032 0.000 0.811 27 E CB -0.158 29.532 29.700 -0.017 0.000 0.746 27 E HN 0.575 nan 8.360 nan 0.000 0.466 28 A N 0.932 123.709 122.820 -0.072 0.000 1.872 28 A HA -0.113 4.208 4.320 0.001 0.000 0.214 28 A C 2.170 179.640 177.584 -0.189 0.000 1.187 28 A CA 0.754 52.730 52.037 -0.101 0.000 0.614 28 A CB -0.620 18.346 19.000 -0.056 0.000 0.826 28 A HN 0.229 nan 8.150 nan 0.000 0.442 29 L N -0.565 120.518 121.223 -0.232 0.000 1.990 29 L HA -0.289 4.052 4.340 0.001 0.000 0.213 29 L C 2.674 179.130 176.870 -0.690 0.000 1.072 29 L CA 2.168 56.684 54.840 -0.539 0.000 0.755 29 L CB -0.575 41.261 42.059 -0.371 0.000 0.889 29 L HN 0.645 nan 8.230 nan 0.000 0.432 30 E N 0.213 120.247 120.200 -0.276 0.000 2.160 30 E HA -0.241 4.110 4.350 0.001 0.000 0.195 30 E C 2.278 178.808 176.600 -0.117 0.000 0.991 30 E CA 1.261 57.590 56.400 -0.117 0.000 0.810 30 E CB 0.081 29.739 29.700 -0.070 0.000 0.742 30 E HN 0.361 nan 8.360 nan 0.000 0.466 31 R N -0.270 120.145 120.500 -0.142 0.000 2.119 31 R HA 0.005 4.345 4.340 0.001 0.000 0.222 31 R C 2.510 178.737 176.300 -0.122 0.000 1.088 31 R CA 1.325 57.361 56.100 -0.108 0.000 0.984 31 R CB -0.300 29.943 30.300 -0.094 0.000 0.884 31 R HN 0.345 nan 8.270 nan 0.000 0.447 32 M N 0.363 119.862 119.600 -0.169 0.000 2.099 32 M HA -0.108 4.373 4.480 0.001 0.000 0.262 32 M C 1.239 177.510 176.300 -0.048 0.000 1.067 32 M CA 1.788 57.058 55.300 -0.050 0.000 1.124 32 M CB 0.018 32.499 32.600 -0.199 0.000 1.353 32 M HN -0.017 nan 8.290 nan 0.000 0.410 33 F N 0.572 120.536 119.950 0.023 0.000 2.171 33 F HA -0.127 4.401 4.527 0.001 0.000 0.300 33 F C 2.017 177.819 175.800 0.002 0.000 1.090 33 F CA 0.961 58.970 58.000 0.015 0.000 1.293 33 F CB -1.302 37.672 39.000 -0.043 0.000 1.013 33 F HN 0.123 nan 8.300 nan 0.000 0.486 34 L N -0.230 121.039 121.223 0.076 0.000 1.976 34 L HA -0.239 4.101 4.340 0.001 0.000 0.209 34 L C 2.432 179.244 176.870 -0.097 0.000 1.071 34 L CA 2.058 56.901 54.840 0.006 0.000 0.746 34 L CB -0.720 41.328 42.059 -0.018 0.000 0.890 34 L HN 0.066 nan 8.230 nan 0.000 0.432 35 S N -1.560 113.975 115.700 -0.276 0.000 2.496 35 S HA 0.071 4.542 4.470 0.001 0.000 0.224 35 S C 0.401 174.544 174.600 -0.762 0.000 0.996 35 S CA 0.319 58.151 58.200 -0.613 0.000 0.927 35 S CB -0.059 62.588 63.200 -0.921 0.000 0.774 35 S HN 0.203 nan 8.310 nan 0.000 0.524 36 F N 1.704 121.690 119.950 0.060 0.000 2.679 36 F HA 0.375 4.902 4.527 0.001 0.000 0.354 36 F C -1.871 174.002 175.800 0.122 0.000 1.423 36 F CA -2.967 55.078 58.000 0.074 0.000 1.141 36 F CB 0.440 39.473 39.000 0.054 0.000 1.168 36 F HN -0.051 nan 8.300 nan 0.000 0.530 37 P HA -0.306 nan 4.420 nan 0.000 0.225 37 P C 1.713 179.146 177.300 0.221 0.000 1.154 37 P CA 2.170 65.390 63.100 0.200 0.000 0.933 37 P CB -0.083 31.692 31.700 0.124 0.000 0.790 38 T N -0.425 114.252 114.554 0.206 0.000 2.714 38 T HA -0.212 4.138 4.350 0.001 0.000 0.268 38 T C 1.768 176.621 174.700 0.254 0.000 1.036 38 T CA 2.694 64.905 62.100 0.184 0.000 1.148 38 T CB -1.417 67.555 68.868 0.173 0.000 0.856 38 T HN 0.512 nan 8.240 nan 0.000 0.462 39 T N 0.532 115.295 114.554 0.348 0.000 2.897 39 T HA -0.095 4.255 4.350 0.001 0.000 0.271 39 T C 1.728 176.786 174.700 0.596 0.000 1.084 39 T CA 0.989 63.381 62.100 0.487 0.000 1.123 39 T CB -0.334 68.795 68.868 0.435 0.000 0.865 39 T HN 0.434 nan 8.240 nan 0.000 0.496 40 K N 0.492 121.134 120.400 0.403 0.000 2.152 40 K HA -0.096 4.224 4.320 0.001 0.000 0.206 40 K C 2.508 179.225 176.600 0.196 0.000 1.048 40 K CA 1.471 57.862 56.287 0.174 0.000 0.933 40 K CB -0.675 31.853 32.500 0.047 0.000 0.721 40 K HN 0.322 nan 8.250 nan 0.000 0.447 41 T N 0.058 114.714 114.554 0.170 0.000 2.896 41 T HA -0.173 4.178 4.350 0.001 0.000 0.270 41 T C 0.984 175.624 174.700 -0.099 0.000 1.104 41 T CA 1.294 63.400 62.100 0.011 0.000 1.115 41 T CB -0.153 68.668 68.868 -0.079 0.000 0.843 41 T HN 0.265 nan 8.240 nan 0.000 0.523 42 Y N -1.300 119.008 120.300 0.012 0.000 2.462 42 Y HA 0.343 4.893 4.550 0.001 0.000 0.261 42 Y C 0.338 175.979 175.900 -0.431 0.000 1.146 42 Y CA -0.251 57.706 58.100 -0.237 0.000 1.283 42 Y CB 0.510 38.718 38.460 -0.422 0.000 1.090 42 Y HN 0.165 nan 8.280 nan 0.000 0.526 43 F N 0.814 120.793 119.950 0.048 0.000 2.664 43 F HA 0.338 4.865 4.527 0.001 0.000 0.322 43 F C -1.888 173.903 175.800 -0.014 0.000 1.324 43 F CA -2.306 55.600 58.000 -0.157 0.000 1.154 43 F CB 0.531 39.123 39.000 -0.679 0.000 1.236 43 F HN -0.074 nan 8.300 nan 0.000 0.532 44 P HA -0.127 nan 4.420 nan 0.000 0.224 44 P C 0.770 178.267 177.300 0.328 0.000 1.157 44 P CA 1.265 64.513 63.100 0.247 0.000 0.799 44 P CB -0.114 31.672 31.700 0.143 0.000 0.809 45 H N -1.869 117.308 119.070 0.179 0.000 2.770 45 H HA 0.408 4.964 4.556 0.001 0.000 0.315 45 H C -0.721 174.766 175.328 0.264 0.000 1.127 45 H CA -1.158 54.994 56.048 0.174 0.000 1.155 45 H CB -1.456 28.404 29.762 0.164 0.000 1.397 45 H HN 0.037 nan 8.280 nan 0.000 0.538 46 F N 0.766 120.614 119.950 -0.171 0.000 2.588 46 F HA 0.229 4.756 4.527 0.001 0.000 0.310 46 F C -0.372 175.344 175.800 -0.140 0.000 1.082 46 F CA -1.401 56.466 58.000 -0.222 0.000 0.929 46 F CB 2.143 40.971 39.000 -0.286 0.000 1.254 46 F HN -0.005 nan 8.300 nan 0.000 0.455 47 D N 3.248 123.601 120.400 -0.078 0.000 2.339 47 D HA 0.255 4.895 4.640 0.001 0.000 0.241 47 D C -0.357 175.948 176.300 0.008 0.000 1.183 47 D CA 0.082 54.054 54.000 -0.047 0.000 0.859 47 D CB 0.766 41.509 40.800 -0.094 0.000 1.067 47 D HN 0.247 nan 8.370 nan 0.000 0.484 48 L N 3.296 124.513 121.223 -0.009 0.000 3.062 48 L HA 0.204 4.544 4.340 0.001 0.000 0.255 48 L C 0.387 177.258 176.870 0.001 0.000 1.274 48 L CA -0.237 54.571 54.840 -0.053 0.000 1.047 48 L CB -0.756 41.151 42.059 -0.254 0.000 1.402 48 L HN 0.231 nan 8.230 nan 0.000 0.550 49 S N -3.001 112.714 115.700 0.025 0.000 2.669 49 S HA 0.194 4.665 4.470 0.001 0.000 0.270 49 S C 1.327 175.974 174.600 0.077 0.000 1.225 49 S CA -0.379 57.856 58.200 0.058 0.000 0.991 49 S CB 0.835 64.066 63.200 0.052 0.000 0.987 49 S HN 0.453 nan 8.310 nan 0.000 0.552 50 H N 1.213 120.305 119.070 0.037 0.000 2.368 50 H HA -0.139 4.418 4.556 0.001 0.000 0.292 50 H C 1.565 176.917 175.328 0.040 0.000 1.117 50 H CA 2.140 58.212 56.048 0.040 0.000 1.231 50 H CB -0.502 29.277 29.762 0.029 0.000 1.359 50 H HN 0.724 nan 8.280 nan 0.000 0.490 51 G N -0.662 108.188 108.800 0.083 0.000 3.690 51 G HA2 0.028 3.988 3.960 0.001 0.000 0.283 51 G HA3 0.028 3.988 3.960 0.001 0.000 0.283 51 G C -0.329 174.575 174.900 0.007 0.000 1.057 51 G CA 0.206 45.329 45.100 0.039 0.000 0.821 51 G HN 0.432 nan 8.290 nan 0.000 0.526 52 S N 0.984 116.684 115.700 -0.001 0.000 2.946 52 S HA 0.207 4.678 4.470 0.001 0.000 0.349 52 S C 1.953 176.547 174.600 -0.010 0.000 1.189 52 S CA 0.360 58.556 58.200 -0.007 0.000 1.285 52 S CB 0.237 63.442 63.200 0.007 0.000 1.010 52 S HN 0.641 nan 8.310 nan 0.000 0.538 53 A N 4.535 127.339 122.820 -0.027 0.000 2.139 53 A HA -0.165 4.155 4.320 0.001 0.000 0.221 53 A C 2.152 179.717 177.584 -0.033 0.000 1.159 53 A CA 1.788 53.810 52.037 -0.024 0.000 0.662 53 A CB -0.441 18.539 19.000 -0.034 0.000 0.796 53 A HN 0.911 nan 8.150 nan 0.000 0.463 54 Q N -0.931 118.815 119.800 -0.090 0.000 2.033 54 Q HA -0.053 4.287 4.340 0.001 0.000 0.196 54 Q C 2.101 178.154 176.000 0.088 0.000 0.970 54 Q CA 1.405 57.092 55.803 -0.194 0.000 0.828 54 Q CB -0.130 28.242 28.738 -0.610 0.000 0.895 54 Q HN 0.448 nan 8.270 nan 0.000 0.440 55 V N 1.254 121.266 119.914 0.163 0.000 2.392 55 V HA -0.295 3.825 4.120 0.001 0.000 0.249 55 V C 2.000 178.207 176.094 0.189 0.000 1.059 55 V CA 1.844 64.311 62.300 0.278 0.000 1.051 55 V CB -0.410 31.527 31.823 0.191 0.000 0.658 55 V HN 0.228 nan 8.190 nan 0.000 0.455 56 K N 0.825 121.284 120.400 0.099 0.000 2.057 56 K HA -0.072 4.249 4.320 0.001 0.000 0.207 56 K C 2.164 178.816 176.600 0.087 0.000 1.049 56 K CA 1.484 57.809 56.287 0.064 0.000 0.931 56 K CB -1.078 31.436 32.500 0.025 0.000 0.714 56 K HN 0.504 nan 8.250 nan 0.000 0.440 57 G N -0.904 107.960 108.800 0.107 0.000 2.403 57 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 57 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 57 G C 1.397 176.410 174.900 0.188 0.000 1.154 57 G CA 0.851 46.021 45.100 0.116 0.000 0.784 57 G HN 0.328 nan 8.290 nan 0.000 0.538 58 H N 0.659 119.832 119.070 0.171 0.000 2.276 58 H HA 0.027 4.583 4.556 0.001 0.000 0.301 58 H C 2.830 178.239 175.328 0.135 0.000 1.073 58 H CA 1.822 57.994 56.048 0.207 0.000 1.311 58 H CB -0.630 29.320 29.762 0.313 0.000 1.379 58 H HN 0.223 nan 8.280 nan 0.000 0.494 59 G N 0.259 109.162 108.800 0.172 0.000 2.562 59 G HA2 -0.410 3.550 3.960 0.001 0.000 0.223 59 G HA3 -0.410 3.550 3.960 0.001 0.000 0.223 59 G C 1.711 176.642 174.900 0.051 0.000 1.102 59 G CA 1.427 46.577 45.100 0.083 0.000 0.742 59 G HN 0.441 nan 8.290 nan 0.000 0.587 60 K N 0.234 120.664 120.400 0.049 0.000 1.995 60 K HA 0.009 4.329 4.320 0.001 0.000 0.207 60 K C 2.617 179.234 176.600 0.029 0.000 1.041 60 K CA 0.980 57.287 56.287 0.033 0.000 0.942 60 K CB -0.129 32.389 32.500 0.031 0.000 0.731 60 K HN -0.008 nan 8.250 nan 0.000 0.439 61 K N 0.674 121.076 120.400 0.003 0.000 2.032 61 K HA -0.187 4.133 4.320 0.001 0.000 0.218 61 K C 2.175 178.754 176.600 -0.034 0.000 1.054 61 K CA 1.856 58.126 56.287 -0.029 0.000 0.941 61 K CB -0.962 31.478 32.500 -0.100 0.000 0.720 61 K HN 0.109 nan 8.250 nan 0.000 0.449 62 V N 1.686 121.545 119.914 -0.092 0.000 2.252 62 V HA -0.303 3.817 4.120 0.001 0.000 0.249 62 V C 2.619 178.760 176.094 0.078 0.000 1.056 62 V CA 2.273 64.558 62.300 -0.025 0.000 1.022 62 V CB -1.093 30.721 31.823 -0.014 0.000 0.641 62 V HN 0.394 nan 8.190 nan 0.000 0.445 63 A N -0.115 122.783 122.820 0.129 0.000 1.908 63 A HA -0.301 4.020 4.320 0.001 0.000 0.218 63 A C 1.982 179.727 177.584 0.268 0.000 1.181 63 A CA 2.262 54.462 52.037 0.273 0.000 0.627 63 A CB -0.804 18.327 19.000 0.218 0.000 0.818 63 A HN 0.556 nan 8.150 nan 0.000 0.445 64 D N -0.040 120.451 120.400 0.152 0.000 2.116 64 D HA -0.110 4.530 4.640 0.001 0.000 0.193 64 D C 2.255 178.625 176.300 0.116 0.000 0.998 64 D CA 1.740 55.817 54.000 0.129 0.000 0.836 64 D CB -0.469 40.375 40.800 0.073 0.000 0.951 64 D HN 0.429 nan 8.370 nan 0.000 0.449 65 A N 0.240 123.106 122.820 0.078 0.000 1.908 65 A HA -0.159 4.161 4.320 0.001 0.000 0.218 65 A C 2.367 179.974 177.584 0.039 0.000 1.181 65 A CA 1.153 53.216 52.037 0.044 0.000 0.627 65 A CB -0.821 18.193 19.000 0.023 0.000 0.818 65 A HN 0.240 nan 8.150 nan 0.000 0.445 66 L N -0.850 120.407 121.223 0.057 0.000 2.046 66 L HA -0.164 4.176 4.340 0.001 0.000 0.208 66 L C 2.768 179.574 176.870 -0.106 0.000 1.077 66 L CA 1.810 56.618 54.840 -0.054 0.000 0.747 66 L CB -0.934 41.014 42.059 -0.185 0.000 0.896 66 L HN 0.313 nan 8.230 nan 0.000 0.432 67 T N -0.686 113.953 114.554 0.141 0.000 2.759 67 T HA -0.237 4.113 4.350 0.001 0.000 0.269 67 T C 1.758 176.531 174.700 0.121 0.000 1.042 67 T CA 1.723 63.955 62.100 0.220 0.000 1.140 67 T CB -0.426 68.671 68.868 0.382 0.000 0.864 67 T HN 0.425 nan 8.240 nan 0.000 0.455 68 N N 0.939 119.706 118.700 0.112 0.000 2.058 68 N HA -0.137 4.604 4.740 0.001 0.000 0.191 68 N C 2.216 177.818 175.510 0.154 0.000 1.037 68 N CA 1.426 54.546 53.050 0.116 0.000 0.848 68 N CB -0.224 38.269 38.487 0.011 0.000 1.021 68 N HN 0.374 nan 8.380 nan 0.000 0.422 69 A N 0.999 123.863 122.820 0.074 0.000 1.908 69 A HA -0.081 4.240 4.320 0.001 0.000 0.218 69 A C 2.512 180.198 177.584 0.170 0.000 1.181 69 A CA 1.425 53.526 52.037 0.107 0.000 0.627 69 A CB -0.826 18.218 19.000 0.073 0.000 0.818 69 A HN 0.243 nan 8.150 nan 0.000 0.445 70 V N -0.210 119.737 119.914 0.056 0.000 2.261 70 V HA -0.247 3.874 4.120 0.001 0.000 0.246 70 V C 3.077 179.176 176.094 0.007 0.000 1.047 70 V CA 1.933 64.167 62.300 -0.111 0.000 1.015 70 V CB -1.284 30.345 31.823 -0.323 0.000 0.642 70 V HN 0.624 nan 8.190 nan 0.000 0.446 71 A N -0.444 122.429 122.820 0.087 0.000 1.948 71 A HA -0.234 4.087 4.320 0.001 0.000 0.220 71 A C 1.459 179.025 177.584 -0.030 0.000 1.177 71 A CA 2.033 54.112 52.037 0.070 0.000 0.636 71 A CB -0.631 18.445 19.000 0.127 0.000 0.815 71 A HN 0.767 nan 8.150 nan 0.000 0.449 72 H N -1.580 117.499 119.070 0.015 0.000 2.507 72 H HA 0.421 4.978 4.556 0.001 0.000 0.271 72 H C 1.079 176.422 175.328 0.024 0.000 1.224 72 H CA -0.377 55.680 56.048 0.015 0.000 1.000 72 H CB -0.080 29.689 29.762 0.012 0.000 1.663 72 H HN 0.086 nan 8.280 nan 0.000 0.548 73 V N 0.006 119.986 119.914 0.110 0.000 2.324 73 V HA -0.251 3.870 4.120 0.001 0.000 0.250 73 V C 1.305 177.447 176.094 0.079 0.000 1.060 73 V CA 2.040 64.406 62.300 0.109 0.000 1.042 73 V CB -0.021 31.843 31.823 0.069 0.000 0.650 73 V HN 0.532 nan 8.190 nan 0.000 0.450 74 D N -0.894 119.537 120.400 0.052 0.000 2.319 74 D HA 0.053 4.694 4.640 0.001 0.000 0.230 74 D C 0.572 176.896 176.300 0.039 0.000 1.094 74 D CA 0.538 54.559 54.000 0.036 0.000 0.856 74 D CB 0.014 40.825 40.800 0.018 0.000 0.915 74 D HN 0.568 nan 8.370 nan 0.000 0.517 75 D N -0.890 119.548 120.400 0.064 0.000 2.914 75 D HA 0.067 4.707 4.640 0.001 0.000 0.349 75 D C 1.444 177.776 176.300 0.053 0.000 1.540 75 D CA 0.037 54.074 54.000 0.061 0.000 0.778 75 D CB 0.148 41.006 40.800 0.096 0.000 1.213 75 D HN -0.097 nan 8.370 nan 0.000 0.451 76 M N -0.193 119.426 119.600 0.032 0.000 2.086 76 M HA 0.081 4.562 4.480 0.001 0.000 0.261 76 M C -0.726 175.551 176.300 -0.039 0.000 1.067 76 M CA 1.074 56.373 55.300 -0.002 0.000 1.116 76 M CB -1.895 30.692 32.600 -0.021 0.000 1.348 76 M HN 0.012 nan 8.290 nan 0.000 0.407 77 P HA -0.221 nan 4.420 nan 0.000 0.218 77 P C 0.831 178.101 177.300 -0.051 0.000 1.154 77 P CA 2.179 65.244 63.100 -0.058 0.000 0.872 77 P CB -0.330 31.343 31.700 -0.046 0.000 0.790 78 N N -0.296 118.385 118.700 -0.032 0.000 2.220 78 N HA -0.037 4.704 4.740 0.001 0.000 0.182 78 N C 1.894 177.373 175.510 -0.052 0.000 1.023 78 N CA 1.270 54.302 53.050 -0.029 0.000 0.856 78 N CB -0.771 37.712 38.487 -0.008 0.000 0.997 78 N HN -0.060 nan 8.380 nan 0.000 0.429 79 A N 0.533 123.313 122.820 -0.067 0.000 1.940 79 A HA -0.061 4.260 4.320 0.001 0.000 0.219 79 A C 1.877 179.383 177.584 -0.130 0.000 1.176 79 A CA 1.062 53.001 52.037 -0.164 0.000 0.631 79 A CB -0.718 18.124 19.000 -0.263 0.000 0.814 79 A HN 0.405 nan 8.150 nan 0.000 0.446 80 L N -0.617 120.551 121.223 -0.092 0.000 2.611 80 L HA 0.052 4.392 4.340 0.001 0.000 0.229 80 L C 2.206 179.038 176.870 -0.063 0.000 1.137 80 L CA 0.063 54.857 54.840 -0.076 0.000 0.901 80 L CB -0.255 41.750 42.059 -0.091 0.000 1.098 80 L HN 0.315 nan 8.230 nan 0.000 0.456 81 S N 1.205 116.870 115.700 -0.060 0.000 2.404 81 S HA -0.355 4.115 4.470 0.001 0.000 0.230 81 S C 2.297 176.872 174.600 -0.042 0.000 1.046 81 S CA 2.064 60.233 58.200 -0.053 0.000 1.135 81 S CB -0.205 62.971 63.200 -0.039 0.000 1.056 81 S HN 0.590 nan 8.310 nan 0.000 0.426 82 A N 1.839 124.643 122.820 -0.027 0.000 1.929 82 A HA -0.203 4.117 4.320 0.001 0.000 0.221 82 A C 2.050 179.631 177.584 -0.005 0.000 1.211 82 A CA 2.071 54.101 52.037 -0.012 0.000 0.657 82 A CB -1.023 17.972 19.000 -0.008 0.000 0.827 82 A HN 0.518 nan 8.150 nan 0.000 0.462 83 L N -0.896 120.338 121.223 0.018 0.000 2.109 83 L HA -0.080 4.260 4.340 0.001 0.000 0.207 83 L C 2.644 179.579 176.870 0.110 0.000 1.086 83 L CA 1.819 56.721 54.840 0.104 0.000 0.760 83 L CB -1.844 40.312 42.059 0.162 0.000 0.910 83 L HN 0.356 nan 8.230 nan 0.000 0.437 84 S N 0.413 116.104 115.700 -0.015 0.000 2.392 84 S HA -0.246 4.225 4.470 0.001 0.000 0.232 84 S C 1.601 176.080 174.600 -0.201 0.000 1.041 84 S CA 1.951 60.072 58.200 -0.132 0.000 1.026 84 S CB -0.282 62.812 63.200 -0.177 0.000 0.845 84 S HN 0.450 nan 8.310 nan 0.000 0.465 85 D N 0.226 120.545 120.400 -0.134 0.000 2.162 85 D HA 0.028 4.668 4.640 0.001 0.000 0.203 85 D C 1.815 178.102 176.300 -0.021 0.000 0.967 85 D CA 0.241 54.189 54.000 -0.086 0.000 0.840 85 D CB -0.125 40.689 40.800 0.023 0.000 0.972 85 D HN 0.126 nan 8.370 nan 0.000 0.482 86 L N 0.125 121.316 121.223 -0.053 0.000 1.994 86 L HA -0.130 4.211 4.340 0.001 0.000 0.208 86 L C 1.625 178.394 176.870 -0.169 0.000 1.071 86 L CA 2.067 56.828 54.840 -0.131 0.000 0.745 86 L CB -0.851 41.076 42.059 -0.219 0.000 0.892 86 L HN 0.152 nan 8.230 nan 0.000 0.431 87 H N -0.936 118.120 119.070 -0.022 0.000 2.294 87 H HA 0.144 4.701 4.556 0.001 0.000 0.306 87 H C 2.052 177.373 175.328 -0.010 0.000 1.065 87 H CA 1.331 57.389 56.048 0.016 0.000 1.343 87 H CB -0.432 29.397 29.762 0.111 0.000 1.396 87 H HN 0.455 nan 8.280 nan 0.000 0.506 88 A N 1.135 123.852 122.820 -0.172 0.000 1.827 88 A HA -0.241 4.079 4.320 0.001 0.000 0.215 88 A C 1.945 179.579 177.584 0.084 0.000 1.212 88 A CA 1.998 53.764 52.037 -0.452 0.000 0.624 88 A CB -0.886 17.564 19.000 -0.916 0.000 0.853 88 A HN 0.445 nan 8.150 nan 0.000 0.450 89 H N 0.069 119.148 119.070 0.014 0.000 2.321 89 H HA -0.094 4.463 4.556 0.001 0.000 0.300 89 H C 2.107 177.466 175.328 0.052 0.000 1.087 89 H CA 1.992 58.072 56.048 0.054 0.000 1.319 89 H CB -0.357 29.412 29.762 0.011 0.000 1.379 89 H HN 0.712 nan 8.280 nan 0.000 0.501 90 K N 0.690 121.191 120.400 0.169 0.000 2.020 90 K HA -0.000 4.320 4.320 0.001 0.000 0.206 90 K C 2.015 178.662 176.600 0.078 0.000 1.038 90 K CA 0.937 57.274 56.287 0.084 0.000 0.947 90 K CB -0.501 32.011 32.500 0.021 0.000 0.744 90 K HN 0.061 nan 8.250 nan 0.000 0.442 91 L N 0.198 121.460 121.223 0.066 0.000 2.240 91 L HA 0.204 4.545 4.340 0.001 0.000 0.211 91 L C 0.703 177.713 176.870 0.234 0.000 1.106 91 L CA 0.551 55.457 54.840 0.111 0.000 0.793 91 L CB -0.297 41.788 42.059 0.044 0.000 0.927 91 L HN 0.278 nan 8.230 nan 0.000 0.446 92 R N -0.731 119.936 120.500 0.278 0.000 3.525 92 R HA -0.137 4.204 4.340 0.001 0.000 0.276 92 R C -0.600 175.962 176.300 0.438 0.000 1.116 92 R CA 0.301 56.627 56.100 0.376 0.000 0.745 92 R CB -2.245 28.202 30.300 0.245 0.000 1.185 92 R HN 0.076 nan 8.270 nan 0.000 0.454 93 V N 1.002 121.175 119.914 0.431 0.000 2.599 93 V HA -0.032 4.088 4.120 0.001 0.000 0.300 93 V C 1.098 177.428 176.094 0.393 0.000 1.034 93 V CA 0.172 62.647 62.300 0.290 0.000 1.115 93 V CB 0.793 32.532 31.823 -0.141 0.000 0.934 93 V HN 0.213 nan 8.190 nan 0.000 0.485 94 D N 7.032 127.622 120.400 0.317 0.000 2.401 94 D HA 0.077 4.718 4.640 0.001 0.000 0.254 94 D C -1.386 175.073 176.300 0.266 0.000 1.192 94 D CA -1.746 52.378 54.000 0.206 0.000 0.885 94 D CB 1.750 42.645 40.800 0.158 0.000 1.147 94 D HN 0.261 nan 8.370 nan 0.000 0.478 95 P HA -0.199 nan 4.420 nan 0.000 0.218 95 P C 1.610 179.135 177.300 0.375 0.000 1.147 95 P CA 0.560 63.934 63.100 0.457 0.000 0.827 95 P CB 0.264 32.097 31.700 0.221 0.000 0.778 96 V N -0.054 119.963 119.914 0.172 0.000 2.252 96 V HA -0.330 3.790 4.120 0.001 0.000 0.249 96 V C 1.938 178.039 176.094 0.011 0.000 1.056 96 V CA 2.451 64.794 62.300 0.073 0.000 1.022 96 V CB -1.671 30.167 31.823 0.025 0.000 0.641 96 V HN 0.150 nan 8.190 nan 0.000 0.445 97 N N -0.107 118.561 118.700 -0.053 0.000 2.184 97 N HA -0.222 4.518 4.740 0.001 0.000 0.190 97 N C 1.574 176.909 175.510 -0.292 0.000 1.011 97 N CA 1.714 54.635 53.050 -0.215 0.000 0.867 97 N CB -0.423 37.868 38.487 -0.327 0.000 0.993 97 N HN 0.495 nan 8.380 nan 0.000 0.433 98 F N 1.168 121.062 119.950 -0.093 0.000 2.095 98 F HA -0.165 4.363 4.527 0.001 0.000 0.298 98 F C 2.076 177.818 175.800 -0.098 0.000 1.104 98 F CA 1.162 59.098 58.000 -0.105 0.000 1.232 98 F CB -0.346 38.590 39.000 -0.108 0.000 0.987 98 F HN -0.025 nan 8.300 nan 0.000 0.475 99 K N 0.556 120.993 120.400 0.062 0.000 2.103 99 K HA -0.154 4.166 4.320 0.001 0.000 0.207 99 K C 1.955 178.513 176.600 -0.070 0.000 1.048 99 K CA 1.494 57.780 56.287 -0.003 0.000 0.930 99 K CB -0.618 31.867 32.500 -0.025 0.000 0.716 99 K HN 0.268 nan 8.250 nan 0.000 0.444 100 L N 0.612 121.705 121.223 -0.217 0.000 2.012 100 L HA -0.199 4.142 4.340 0.001 0.000 0.210 100 L C 2.478 179.311 176.870 -0.062 0.000 1.073 100 L CA 0.829 55.446 54.840 -0.372 0.000 0.748 100 L CB -0.585 41.024 42.059 -0.750 0.000 0.891 100 L HN 0.172 nan 8.230 nan 0.000 0.431 101 L N -0.313 120.868 121.223 -0.070 0.000 2.056 101 L HA -0.160 4.180 4.340 0.001 0.000 0.207 101 L C 2.671 179.551 176.870 0.017 0.000 1.078 101 L CA 1.927 56.746 54.840 -0.035 0.000 0.749 101 L CB -0.417 41.584 42.059 -0.097 0.000 0.901 101 L HN 0.201 nan 8.230 nan 0.000 0.433 102 S N -1.382 114.341 115.700 0.038 0.000 2.368 102 S HA -0.289 4.182 4.470 0.001 0.000 0.225 102 S C 1.985 176.642 174.600 0.095 0.000 1.030 102 S CA 1.333 59.571 58.200 0.064 0.000 0.999 102 S CB -1.012 62.227 63.200 0.065 0.000 0.844 102 S HN 0.740 nan 8.310 nan 0.000 0.459 103 H N 1.052 120.147 119.070 0.041 0.000 2.387 103 H HA -0.079 4.477 4.556 0.001 0.000 0.299 103 H C 1.993 177.363 175.328 0.070 0.000 1.099 103 H CA 1.627 57.719 56.048 0.073 0.000 1.315 103 H CB -0.848 28.973 29.762 0.100 0.000 1.380 103 H HN 0.422 nan 8.280 nan 0.000 0.513 104 C N -0.279 119.018 119.300 -0.005 0.000 2.453 104 C HA -0.057 4.404 4.460 0.001 0.000 0.277 104 C C 2.785 177.698 174.990 -0.128 0.000 1.262 104 C CA 0.522 59.487 59.018 -0.088 0.000 1.718 104 C CB -1.091 26.667 27.740 0.031 0.000 2.031 104 C HN 0.541 nan 8.230 nan 0.000 0.480 105 L N 0.631 121.822 121.223 -0.053 0.000 2.043 105 L HA -0.131 4.210 4.340 0.001 0.000 0.212 105 L C 2.317 179.147 176.870 -0.067 0.000 1.075 105 L CA 1.672 56.505 54.840 -0.011 0.000 0.752 105 L CB -1.303 40.802 42.059 0.076 0.000 0.891 105 L HN 0.358 nan 8.230 nan 0.000 0.432 106 L N -1.864 119.300 121.223 -0.099 0.000 2.017 106 L HA -0.218 4.122 4.340 0.001 0.000 0.208 106 L C 2.394 179.019 176.870 -0.409 0.000 1.073 106 L CA 0.806 55.543 54.840 -0.172 0.000 0.745 106 L CB -0.391 41.615 42.059 -0.088 0.000 0.894 106 L HN 0.028 nan 8.230 nan 0.000 0.432 107 V N -0.841 118.833 119.914 -0.401 0.000 2.720 107 V HA -0.261 3.859 4.120 0.001 0.000 0.256 107 V C 2.309 178.197 176.094 -0.344 0.000 1.082 107 V CA 2.094 64.150 62.300 -0.408 0.000 1.101 107 V CB -0.490 31.095 31.823 -0.396 0.000 0.693 107 V HN 0.492 nan 8.190 nan 0.000 0.479 108 T N -0.669 113.709 114.554 -0.293 0.000 3.031 108 T HA 0.078 4.428 4.350 0.001 0.000 0.254 108 T C 1.732 176.216 174.700 -0.359 0.000 1.060 108 T CA 0.457 62.399 62.100 -0.263 0.000 1.135 108 T CB 0.054 68.784 68.868 -0.231 0.000 0.896 108 T HN 0.170 nan 8.240 nan 0.000 0.472 109 L N 1.575 122.593 121.223 -0.342 0.000 2.005 109 L HA 0.137 4.477 4.340 0.001 0.000 0.207 109 L C 2.772 179.381 176.870 -0.435 0.000 1.072 109 L CA 1.610 56.267 54.840 -0.305 0.000 0.744 109 L CB -1.011 40.978 42.059 -0.116 0.000 0.895 109 L HN 0.214 nan 8.230 nan 0.000 0.433 110 A N -0.667 121.642 122.820 -0.851 0.000 1.892 110 A HA -0.248 4.073 4.320 0.001 0.000 0.218 110 A C 2.443 179.790 177.584 -0.396 0.000 1.188 110 A CA 2.133 53.603 52.037 -0.944 0.000 0.631 110 A CB -1.138 17.073 19.000 -1.315 0.000 0.822 110 A HN 0.442 nan 8.150 nan 0.000 0.447 111 A N -1.654 120.971 122.820 -0.326 0.000 1.972 111 A HA -0.183 4.137 4.320 0.001 0.000 0.219 111 A C 2.036 179.434 177.584 -0.309 0.000 1.169 111 A CA 1.629 53.519 52.037 -0.246 0.000 0.635 111 A CB -0.762 18.124 19.000 -0.190 0.000 0.810 111 A HN 0.755 nan 8.150 nan 0.000 0.446 112 H N -1.997 116.857 119.070 -0.361 0.000 2.476 112 H HA 0.249 4.805 4.556 0.001 0.000 0.292 112 H C 0.547 175.756 175.328 -0.198 0.000 1.019 112 H CA 0.402 56.248 56.048 -0.337 0.000 1.330 112 H CB 0.257 29.591 29.762 -0.713 0.000 1.451 112 H HN 0.233 nan 8.280 nan 0.000 0.535 113 L N 3.133 124.313 121.223 -0.071 0.000 3.034 113 L HA 0.113 4.453 4.340 0.001 0.000 0.245 113 L C -1.396 175.505 176.870 0.051 0.000 1.295 113 L CA -0.972 53.868 54.840 -0.000 0.000 1.068 113 L CB 0.115 42.196 42.059 0.036 0.000 1.426 113 L HN 0.064 nan 8.230 nan 0.000 0.531 114 P HA -0.330 nan 4.420 nan 0.000 0.225 114 P C 1.450 178.803 177.300 0.089 0.000 1.154 114 P CA 2.378 65.508 63.100 0.050 0.000 0.933 114 P CB 0.243 31.941 31.700 -0.004 0.000 0.790 115 A N -0.699 122.153 122.820 0.053 0.000 1.933 115 A HA -0.209 4.112 4.320 0.001 0.000 0.218 115 A C 2.176 179.797 177.584 0.062 0.000 1.175 115 A CA 2.160 54.225 52.037 0.047 0.000 0.628 115 A CB -1.125 17.890 19.000 0.026 0.000 0.814 115 A HN 0.180 nan 8.150 nan 0.000 0.444 116 E N -1.334 118.918 120.200 0.086 0.000 2.122 116 E HA 0.121 4.472 4.350 0.001 0.000 0.190 116 E C 0.132 176.806 176.600 0.123 0.000 0.977 116 E CA -0.056 56.398 56.400 0.091 0.000 0.820 116 E CB -0.204 29.558 29.700 0.103 0.000 0.770 116 E HN 0.470 nan 8.360 nan 0.000 0.462 117 F N 2.561 122.517 119.950 0.010 0.000 2.484 117 F HA 0.034 4.561 4.527 0.001 0.000 0.355 117 F C 0.250 176.076 175.800 0.043 0.000 1.170 117 F CA 0.211 58.221 58.000 0.017 0.000 1.025 117 F CB -0.365 38.623 39.000 -0.021 0.000 1.107 117 F HN -0.196 nan 8.300 nan 0.000 0.589 118 T N 3.571 117.963 114.554 -0.269 0.000 2.907 118 T HA 0.425 4.775 4.350 0.001 0.000 0.292 118 T C -2.030 172.525 174.700 -0.241 0.000 1.043 118 T CA -2.176 59.819 62.100 -0.175 0.000 1.003 118 T CB 2.046 70.864 68.868 -0.083 0.000 1.084 118 T HN 0.041 nan 8.240 nan 0.000 0.483 119 P HA -0.197 nan 4.420 nan 0.000 0.217 119 P C 1.677 178.885 177.300 -0.153 0.000 1.158 119 P CA 2.136 65.144 63.100 -0.153 0.000 0.887 119 P CB -0.351 31.289 31.700 -0.101 0.000 0.792 120 A N -0.927 121.829 122.820 -0.108 0.000 1.902 120 A HA -0.143 4.177 4.320 0.001 0.000 0.217 120 A C 2.456 179.997 177.584 -0.071 0.000 1.181 120 A CA 1.811 53.801 52.037 -0.078 0.000 0.623 120 A CB -1.612 17.357 19.000 -0.052 0.000 0.818 120 A HN 0.057 nan 8.150 nan 0.000 0.443 121 V N -0.412 119.444 119.914 -0.096 0.000 2.295 121 V HA -0.309 3.812 4.120 0.001 0.000 0.246 121 V C 2.435 178.488 176.094 -0.068 0.000 1.049 121 V CA 2.392 64.646 62.300 -0.076 0.000 1.024 121 V CB -0.962 30.811 31.823 -0.084 0.000 0.648 121 V HN 0.876 nan 8.190 nan 0.000 0.447 122 H N 0.097 118.909 119.070 -0.431 0.000 2.290 122 H HA -0.206 4.350 4.556 0.001 0.000 0.298 122 H C 2.243 177.519 175.328 -0.088 0.000 1.087 122 H CA 1.617 57.394 56.048 -0.452 0.000 1.291 122 H CB 0.004 29.322 29.762 -0.739 0.000 1.369 122 H HN 0.414 nan 8.280 nan 0.000 0.492 123 A N 0.067 122.886 122.820 -0.002 0.000 1.908 123 A HA -0.190 4.130 4.320 0.001 0.000 0.218 123 A C 2.581 180.197 177.584 0.055 0.000 1.181 123 A CA 1.964 53.987 52.037 -0.023 0.000 0.627 123 A CB -0.788 18.162 19.000 -0.082 0.000 0.818 123 A HN 0.517 nan 8.150 nan 0.000 0.445 124 S N -0.503 115.228 115.700 0.052 0.000 2.387 124 S HA -0.021 4.450 4.470 0.001 0.000 0.226 124 S C 1.751 176.435 174.600 0.139 0.000 1.026 124 S CA 0.936 59.178 58.200 0.071 0.000 0.972 124 S CB -0.219 63.003 63.200 0.036 0.000 0.814 124 S HN 0.365 nan 8.310 nan 0.000 0.477 125 L N 1.955 123.284 121.223 0.177 0.000 2.056 125 L HA -0.046 4.295 4.340 0.001 0.000 0.207 125 L C 2.206 179.257 176.870 0.302 0.000 1.078 125 L CA 1.706 56.705 54.840 0.265 0.000 0.749 125 L CB -1.538 40.701 42.059 0.299 0.000 0.901 125 L HN 0.284 nan 8.230 nan 0.000 0.433 126 D N -0.166 120.391 120.400 0.262 0.000 2.133 126 D HA -0.234 4.406 4.640 0.001 0.000 0.195 126 D C 2.103 178.488 176.300 0.143 0.000 0.997 126 D CA 1.522 55.651 54.000 0.216 0.000 0.840 126 D CB 0.221 41.155 40.800 0.223 0.000 0.947 126 D HN 0.201 nan 8.370 nan 0.000 0.452 127 K N -1.100 119.382 120.400 0.137 0.000 2.155 127 K HA -0.060 4.260 4.320 0.001 0.000 0.203 127 K C 1.901 178.561 176.600 0.100 0.000 1.052 127 K CA 0.670 57.011 56.287 0.091 0.000 0.948 127 K CB -0.250 32.295 32.500 0.076 0.000 0.728 127 K HN 0.180 nan 8.250 nan 0.000 0.448 128 F N 1.982 121.932 119.950 0.001 0.000 2.051 128 F HA -0.169 4.359 4.527 0.001 0.000 0.296 128 F C 1.677 177.451 175.800 -0.043 0.000 1.122 128 F CA 1.407 59.389 58.000 -0.030 0.000 1.201 128 F CB -0.542 38.434 39.000 -0.040 0.000 0.978 128 F HN -0.141 nan 8.300 nan 0.000 0.472 129 L N 0.269 121.349 121.223 -0.239 0.000 2.042 129 L HA -0.233 4.107 4.340 0.001 0.000 0.210 129 L C 2.800 179.496 176.870 -0.290 0.000 1.076 129 L CA 1.266 55.874 54.840 -0.386 0.000 0.749 129 L CB -1.311 40.712 42.059 -0.061 0.000 0.893 129 L HN 0.308 nan 8.230 nan 0.000 0.432 130 A N -0.572 122.166 122.820 -0.137 0.000 1.986 130 A HA -0.230 4.090 4.320 0.001 0.000 0.220 130 A C 2.455 179.944 177.584 -0.158 0.000 1.171 130 A CA 2.370 54.346 52.037 -0.102 0.000 0.640 130 A CB -0.487 18.493 19.000 -0.033 0.000 0.811 130 A HN 0.469 nan 8.150 nan 0.000 0.451 131 S N -1.000 114.571 115.700 -0.215 0.000 2.421 131 S HA -0.017 4.453 4.470 0.001 0.000 0.224 131 S C 1.815 176.251 174.600 -0.273 0.000 1.035 131 S CA 0.814 58.892 58.200 -0.203 0.000 0.953 131 S CB -0.356 62.751 63.200 -0.156 0.000 0.810 131 S HN 0.304 nan 8.310 nan 0.000 0.497 132 V N 1.982 121.645 119.914 -0.420 0.000 2.282 132 V HA -0.224 3.896 4.120 0.001 0.000 0.249 132 V C 2.581 178.485 176.094 -0.316 0.000 1.057 132 V CA 2.015 64.068 62.300 -0.411 0.000 1.032 132 V CB -0.834 30.642 31.823 -0.578 0.000 0.645 132 V HN 0.440 nan 8.190 nan 0.000 0.447 133 S N -1.015 114.508 115.700 -0.296 0.000 2.353 133 S HA -0.230 4.241 4.470 0.001 0.000 0.222 133 S C 2.099 176.451 174.600 -0.414 0.000 1.035 133 S CA 2.117 60.121 58.200 -0.326 0.000 1.025 133 S CB -0.404 62.681 63.200 -0.191 0.000 0.902 133 S HN 0.688 nan 8.310 nan 0.000 0.440 134 T N 1.529 115.913 114.554 -0.284 0.000 2.759 134 T HA -0.068 4.283 4.350 0.001 0.000 0.269 134 T C 1.778 176.322 174.700 -0.259 0.000 1.042 134 T CA 1.183 63.138 62.100 -0.241 0.000 1.140 134 T CB -0.249 68.523 68.868 -0.160 0.000 0.864 134 T HN 0.164 nan 8.240 nan 0.000 0.455 135 V N 1.230 120.993 119.914 -0.252 0.000 2.379 135 V HA 0.009 4.130 4.120 0.001 0.000 0.245 135 V C 2.296 178.221 176.094 -0.281 0.000 1.044 135 V CA 1.148 63.315 62.300 -0.222 0.000 1.036 135 V CB -0.450 31.264 31.823 -0.182 0.000 0.664 135 V HN 0.467 nan 8.190 nan 0.000 0.453 136 L N 0.884 121.892 121.223 -0.357 0.000 2.642 136 L HA -0.088 4.253 4.340 0.001 0.000 0.236 136 L C 1.896 178.437 176.870 -0.548 0.000 1.169 136 L CA 1.691 56.291 54.840 -0.400 0.000 0.851 136 L CB -0.761 41.042 42.059 -0.426 0.000 0.968 136 L HN 0.612 nan 8.230 nan 0.000 0.453 137 T N -7.024 107.202 114.554 -0.547 0.000 3.043 137 T HA 0.051 4.402 4.350 0.001 0.000 0.272 137 T C 1.655 176.127 174.700 -0.381 0.000 0.990 137 T CA 0.370 62.138 62.100 -0.553 0.000 0.897 137 T CB 0.262 68.895 68.868 -0.392 0.000 1.111 137 T HN 0.212 nan 8.240 nan 0.000 0.529 138 S N 2.564 118.087 115.700 -0.296 0.000 2.420 138 S HA -0.155 4.316 4.470 0.001 0.000 0.237 138 S C 1.815 176.310 174.600 -0.175 0.000 1.023 138 S CA 0.647 58.734 58.200 -0.187 0.000 0.991 138 S CB -0.436 62.667 63.200 -0.161 0.000 0.792 138 S HN 0.282 nan 8.310 nan 0.000 0.488 139 K N 0.578 120.785 120.400 -0.321 0.000 2.280 139 K HA 0.085 4.405 4.320 0.001 0.000 0.202 139 K C 1.202 177.752 176.600 -0.083 0.000 1.047 139 K CA 0.885 56.983 56.287 -0.314 0.000 0.942 139 K CB -0.565 31.501 32.500 -0.723 0.000 0.739 139 K HN 0.488 nan 8.250 nan 0.000 0.457 140 Y N 0.913 121.167 120.300 -0.076 0.000 2.792 140 Y HA 0.096 4.647 4.550 0.001 0.000 0.228 140 Y C 1.573 177.459 175.900 -0.024 0.000 0.963 140 Y CA 0.008 58.093 58.100 -0.026 0.000 1.002 140 Y CB -0.886 37.553 38.460 -0.035 0.000 1.061 140 Y HN -0.159 nan 8.280 nan 0.000 0.465 141 R N 0.000 120.604 120.500 0.173 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.141 56.100 0.068 0.000 0.921 141 R CB 0.000 30.326 30.300 0.043 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535