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 1xz7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LAVDPVNFKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 3.753 124.988 121.223 0.021 0.000 2.360 2 L HA 0.574 4.921 4.340 0.013 0.000 0.276 2 L C 1.293 178.174 176.870 0.018 0.000 1.121 2 L CA -0.386 54.473 54.840 0.032 0.000 0.845 2 L CB 1.009 43.104 42.059 0.060 0.000 1.143 2 L HN 1.071 nan 8.230 nan 0.000 0.452 3 S N 3.025 118.731 115.700 0.012 0.000 2.645 3 S HA 0.351 4.829 4.470 0.013 0.000 0.266 3 S C -1.849 172.753 174.600 0.002 0.000 1.258 3 S CA -1.202 57.001 58.200 0.004 0.000 0.990 3 S CB 1.078 64.278 63.200 0.000 0.000 0.967 3 S HN 0.386 nan 8.310 nan 0.000 0.556 4 P HA -0.044 nan 4.420 nan 0.000 0.215 4 P C 1.559 178.854 177.300 -0.007 0.000 1.153 4 P CA 1.927 65.024 63.100 -0.005 0.000 0.853 4 P CB -0.288 31.409 31.700 -0.005 0.000 0.788 5 A N -0.130 122.686 122.820 -0.007 0.000 1.902 5 A HA -0.215 4.112 4.320 0.013 0.000 0.217 5 A C 2.004 179.582 177.584 -0.010 0.000 1.181 5 A CA 1.959 53.990 52.037 -0.008 0.000 0.623 5 A CB -1.366 17.629 19.000 -0.008 0.000 0.818 5 A HN 0.099 nan 8.150 nan 0.000 0.443 6 D N -0.002 120.395 120.400 -0.005 0.000 2.117 6 D HA -0.139 4.508 4.640 0.013 0.000 0.197 6 D C 1.899 178.185 176.300 -0.022 0.000 0.987 6 D CA 1.453 55.452 54.000 -0.003 0.000 0.829 6 D CB -0.283 40.528 40.800 0.018 0.000 0.961 6 D HN 0.506 nan 8.370 nan 0.000 0.460 7 K N 0.131 120.518 120.400 -0.021 0.000 2.057 7 K HA -0.075 4.252 4.320 0.013 0.000 0.207 7 K C 2.220 178.790 176.600 -0.052 0.000 1.049 7 K CA 1.193 57.455 56.287 -0.043 0.000 0.931 7 K CB -0.200 32.286 32.500 -0.023 0.000 0.714 7 K HN 0.048 nan 8.250 nan 0.000 0.440 8 T N 1.430 115.966 114.554 -0.030 0.000 2.708 8 T HA -0.104 4.253 4.350 0.013 0.000 0.266 8 T C 1.603 176.290 174.700 -0.021 0.000 1.037 8 T CA 1.316 63.403 62.100 -0.022 0.000 1.146 8 T CB -0.253 68.607 68.868 -0.013 0.000 0.865 8 T HN 0.186 nan 8.240 nan 0.000 0.435 9 N N 0.897 119.583 118.700 -0.022 0.000 2.069 9 N HA -0.072 4.676 4.740 0.013 0.000 0.191 9 N C 1.980 177.479 175.510 -0.019 0.000 1.031 9 N CA 0.854 53.896 53.050 -0.013 0.000 0.852 9 N CB -0.821 37.658 38.487 -0.013 0.000 1.018 9 N HN 0.193 nan 8.380 nan 0.000 0.423 10 V N 1.528 121.398 119.914 -0.074 0.000 2.343 10 V HA -0.198 3.930 4.120 0.013 0.000 0.247 10 V C 2.183 178.226 176.094 -0.084 0.000 1.051 10 V CA 1.474 63.681 62.300 -0.155 0.000 1.036 10 V CB -0.382 31.173 31.823 -0.447 0.000 0.654 10 V HN 0.311 nan 8.190 nan 0.000 0.451 11 K N 0.231 120.587 120.400 -0.074 0.000 2.063 11 K HA -0.166 4.162 4.320 0.013 0.000 0.208 11 K C 2.331 178.965 176.600 0.057 0.000 1.048 11 K CA 1.567 57.852 56.287 -0.003 0.000 0.928 11 K CB -0.455 32.034 32.500 -0.017 0.000 0.713 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.563 124.405 122.820 0.037 0.000 1.858 12 A HA -0.153 4.175 4.320 0.013 0.000 0.216 12 A C 2.407 180.036 177.584 0.075 0.000 1.190 12 A CA 1.976 54.041 52.037 0.047 0.000 0.617 12 A CB -0.916 18.103 19.000 0.032 0.000 0.827 12 A HN 0.343 nan 8.150 nan 0.000 0.443 13 A N -1.515 121.364 122.820 0.099 0.000 1.873 13 A HA -0.243 4.085 4.320 0.013 0.000 0.218 13 A C 2.195 179.884 177.584 0.175 0.000 1.193 13 A CA 1.545 53.668 52.037 0.144 0.000 0.629 13 A CB -1.053 18.057 19.000 0.182 0.000 0.826 13 A HN 0.836 nan 8.150 nan 0.000 0.447 14 W N 0.540 121.839 121.300 -0.002 0.000 2.388 14 W HA -0.117 4.551 4.660 0.014 0.000 0.294 14 W C 2.191 178.717 176.519 0.012 0.000 1.212 14 W CA 1.314 58.663 57.345 0.006 0.000 1.271 14 W CB -0.377 29.056 29.460 -0.044 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.535 15 G N 0.940 109.798 108.800 0.096 0.000 2.440 15 G HA2 -0.297 3.671 3.960 0.013 0.000 0.218 15 G HA3 -0.297 3.671 3.960 0.013 0.000 0.218 15 G C 1.602 176.468 174.900 -0.056 0.000 1.154 15 G CA 0.861 45.968 45.100 0.012 0.000 0.767 15 G HN 0.117 nan 8.290 nan 0.000 0.552 16 K N 0.199 120.580 120.400 -0.032 0.000 2.155 16 K HA 0.051 4.379 4.320 0.013 0.000 0.203 16 K C 2.608 179.168 176.600 -0.066 0.000 1.052 16 K CA 0.533 56.806 56.287 -0.023 0.000 0.948 16 K CB -0.526 31.991 32.500 0.029 0.000 0.728 16 K HN 0.270 nan 8.250 nan 0.000 0.448 17 V N 0.950 120.759 119.914 -0.174 0.000 2.282 17 V HA -0.269 3.859 4.120 0.013 0.000 0.249 17 V C 1.919 177.796 176.094 -0.362 0.000 1.057 17 V CA 2.078 64.194 62.300 -0.306 0.000 1.032 17 V CB -1.251 30.125 31.823 -0.745 0.000 0.645 17 V HN 0.643 nan 8.190 nan 0.000 0.447 18 G N 0.021 108.596 108.800 -0.375 0.000 2.665 18 G HA2 -0.392 3.575 3.960 0.013 0.000 0.326 18 G HA3 -0.392 3.575 3.960 0.013 0.000 0.326 18 G C 1.121 175.816 174.900 -0.341 0.000 1.231 18 G CA 0.905 45.830 45.100 -0.291 0.000 0.992 18 G HN 1.260 nan 8.290 nan 0.000 0.549 19 A N -0.962 121.621 122.820 -0.396 0.000 2.206 19 A HA 0.257 4.585 4.320 0.013 0.000 0.211 19 A C 1.697 178.970 177.584 -0.519 0.000 1.158 19 A CA 1.708 53.496 52.037 -0.416 0.000 0.761 19 A CB -0.367 18.386 19.000 -0.412 0.000 0.801 19 A HN 0.711 nan 8.150 nan 0.000 0.473 20 H N -0.744 118.037 119.070 -0.480 0.000 2.539 20 H HA 0.283 4.847 4.556 0.013 0.000 0.267 20 H C 2.231 177.027 175.328 -0.887 0.000 0.982 20 H CA 0.562 56.160 56.048 -0.750 0.000 1.146 20 H CB -0.195 28.861 29.762 -1.177 0.000 1.382 20 H HN 0.535 nan 8.280 nan 0.000 0.577 21 A N 1.171 123.670 122.820 -0.535 0.000 1.903 21 A HA -0.199 4.129 4.320 0.013 0.000 0.219 21 A C 2.792 180.279 177.584 -0.162 0.000 1.191 21 A CA 1.934 53.741 52.037 -0.383 0.000 0.638 21 A CB -1.217 17.647 19.000 -0.227 0.000 0.823 21 A HN 0.467 nan 8.150 nan 0.000 0.451 22 G N -0.729 107.996 108.800 -0.124 0.000 2.440 22 G HA2 -0.218 3.749 3.960 0.013 0.000 0.218 22 G HA3 -0.218 3.749 3.960 0.013 0.000 0.218 22 G C 1.416 176.300 174.900 -0.026 0.000 1.154 22 G CA 1.054 46.130 45.100 -0.041 0.000 0.767 22 G HN 0.693 nan 8.290 nan 0.000 0.552 23 E N -0.441 119.710 120.200 -0.081 0.000 2.110 23 E HA -0.124 4.234 4.350 0.013 0.000 0.193 23 E C 2.263 178.939 176.600 0.127 0.000 0.988 23 E CA 0.943 57.342 56.400 -0.003 0.000 0.804 23 E CB -0.189 29.492 29.700 -0.033 0.000 0.745 23 E HN 0.505 nan 8.360 nan 0.000 0.458 24 Y N 0.399 120.639 120.300 -0.100 0.000 2.263 24 Y HA 0.004 4.562 4.550 0.013 0.000 0.292 24 Y C 2.552 178.446 175.900 -0.010 0.000 1.130 24 Y CA 0.848 58.889 58.100 -0.099 0.000 1.179 24 Y CB -1.255 37.116 38.460 -0.149 0.000 0.998 24 Y HN 0.063 nan 8.280 nan 0.000 0.532 25 G N -0.051 108.851 108.800 0.171 0.000 2.446 25 G HA2 -0.244 3.724 3.960 0.013 0.000 0.217 25 G HA3 -0.244 3.724 3.960 0.013 0.000 0.217 25 G C 1.975 176.916 174.900 0.068 0.000 1.168 25 G CA 1.392 46.563 45.100 0.118 0.000 0.771 25 G HN 0.452 nan 8.290 nan 0.000 0.551 26 A N 0.624 123.488 122.820 0.073 0.000 1.898 26 A HA -0.014 4.314 4.320 0.013 0.000 0.216 26 A C 2.164 179.787 177.584 0.066 0.000 1.181 26 A CA 2.016 54.095 52.037 0.069 0.000 0.620 26 A CB -0.493 18.547 19.000 0.067 0.000 0.819 26 A HN 0.497 nan 8.150 nan 0.000 0.442 27 E N -0.028 120.223 120.200 0.086 0.000 2.085 27 E HA -0.149 4.208 4.350 0.013 0.000 0.194 27 E C 2.094 178.704 176.600 0.018 0.000 0.994 27 E CA 1.158 57.603 56.400 0.075 0.000 0.801 27 E CB -0.282 29.479 29.700 0.102 0.000 0.743 27 E HN 0.522 nan 8.360 nan 0.000 0.453 28 A N 0.816 123.643 122.820 0.011 0.000 1.933 28 A HA -0.145 4.183 4.320 0.013 0.000 0.218 28 A C 2.177 179.696 177.584 -0.109 0.000 1.175 28 A CA 1.177 53.195 52.037 -0.031 0.000 0.628 28 A CB -0.577 18.429 19.000 0.009 0.000 0.814 28 A HN 0.313 nan 8.150 nan 0.000 0.444 29 L N -1.010 120.127 121.223 -0.143 0.000 2.056 29 L HA -0.175 4.173 4.340 0.013 0.000 0.207 29 L C 2.615 179.195 176.870 -0.484 0.000 1.078 29 L CA 1.749 56.347 54.840 -0.403 0.000 0.749 29 L CB -0.487 41.403 42.059 -0.283 0.000 0.901 29 L HN 0.570 nan 8.230 nan 0.000 0.433 30 E N 0.438 120.572 120.200 -0.110 0.000 2.058 30 E HA -0.260 4.097 4.350 0.013 0.000 0.194 30 E C 2.370 178.964 176.600 -0.010 0.000 0.997 30 E CA 1.322 57.754 56.400 0.054 0.000 0.801 30 E CB 0.074 29.852 29.700 0.130 0.000 0.746 30 E HN 0.321 nan 8.360 nan 0.000 0.450 31 R N -0.031 120.434 120.500 -0.059 0.000 2.083 31 R HA -0.170 4.178 4.340 0.013 0.000 0.237 31 R C 2.590 178.838 176.300 -0.086 0.000 1.137 31 R CA 1.897 57.952 56.100 -0.075 0.000 0.951 31 R CB -0.400 29.850 30.300 -0.083 0.000 0.851 31 R HN 0.361 nan 8.270 nan 0.000 0.434 32 M N 0.040 119.571 119.600 -0.115 0.000 2.086 32 M HA -0.178 4.310 4.480 0.013 0.000 0.261 32 M C 1.414 177.740 176.300 0.043 0.000 1.067 32 M CA 1.786 57.076 55.300 -0.016 0.000 1.116 32 M CB -0.037 32.478 32.600 -0.141 0.000 1.348 32 M HN 0.022 nan 8.290 nan 0.000 0.407 33 F N 0.470 120.465 119.950 0.075 0.000 2.216 33 F HA -0.133 4.401 4.527 0.012 0.000 0.300 33 F C 2.072 177.890 175.800 0.030 0.000 1.085 33 F CA 1.117 59.153 58.000 0.061 0.000 1.326 33 F CB -0.998 38.015 39.000 0.020 0.000 1.027 33 F HN 0.164 nan 8.300 nan 0.000 0.497 34 L N -1.595 119.716 121.223 0.147 0.000 2.127 34 L HA -0.108 4.240 4.340 0.013 0.000 0.203 34 L C 2.399 179.232 176.870 -0.062 0.000 1.080 34 L CA 0.896 55.761 54.840 0.042 0.000 0.768 34 L CB -0.548 41.513 42.059 0.003 0.000 0.924 34 L HN -0.012 nan 8.230 nan 0.000 0.444 35 S N -0.726 114.850 115.700 -0.206 0.000 2.414 35 S HA 0.040 4.517 4.470 0.013 0.000 0.227 35 S C 0.184 174.431 174.600 -0.588 0.000 1.022 35 S CA 0.806 58.681 58.200 -0.541 0.000 0.958 35 S CB 0.086 62.681 63.200 -1.009 0.000 0.797 35 S HN 0.179 nan 8.310 nan 0.000 0.493 36 F N 0.516 120.523 119.950 0.096 0.000 2.660 36 F HA 0.403 4.938 4.527 0.013 0.000 0.352 36 F C -2.352 173.534 175.800 0.143 0.000 1.257 36 F CA -2.626 55.436 58.000 0.104 0.000 1.200 36 F CB 0.916 39.976 39.000 0.100 0.000 1.473 36 F HN -0.069 nan 8.300 nan 0.000 0.561 37 P HA -0.186 nan 4.420 nan 0.000 0.218 37 P C 1.786 179.205 177.300 0.199 0.000 1.146 37 P CA 1.820 65.037 63.100 0.195 0.000 0.813 37 P CB -0.117 31.654 31.700 0.118 0.000 0.778 38 T N -3.770 110.906 114.554 0.202 0.000 2.929 38 T HA -0.156 4.201 4.350 0.013 0.000 0.271 38 T C 1.668 176.500 174.700 0.221 0.000 1.085 38 T CA 1.865 64.061 62.100 0.161 0.000 1.125 38 T CB -1.793 67.157 68.868 0.138 0.000 0.874 38 T HN 0.251 nan 8.240 nan 0.000 0.494 39 T N -0.018 114.742 114.554 0.343 0.000 3.007 39 T HA 0.054 4.412 4.350 0.013 0.000 0.270 39 T C 1.758 176.809 174.700 0.585 0.000 1.107 39 T CA 0.587 62.987 62.100 0.500 0.000 1.118 39 T CB -0.463 68.693 68.868 0.480 0.000 0.889 39 T HN 0.434 nan 8.240 nan 0.000 0.506 40 K N 1.316 121.942 120.400 0.376 0.000 2.362 40 K HA -0.041 4.286 4.320 0.013 0.000 0.200 40 K C 2.514 179.173 176.600 0.097 0.000 1.046 40 K CA 1.440 57.830 56.287 0.172 0.000 0.952 40 K CB -0.376 32.123 32.500 -0.001 0.000 0.753 40 K HN 0.689 nan 8.250 nan 0.000 0.466 41 T N -1.869 112.687 114.554 0.005 0.000 3.007 41 T HA -0.141 4.216 4.350 0.013 0.000 0.270 41 T C 1.456 175.961 174.700 -0.326 0.000 1.107 41 T CA 0.854 62.834 62.100 -0.199 0.000 1.118 41 T CB -0.280 68.384 68.868 -0.340 0.000 0.889 41 T HN 0.167 nan 8.240 nan 0.000 0.506 42 Y N 0.113 120.373 120.300 -0.067 0.000 2.511 42 Y HA 0.407 4.965 4.550 0.013 0.000 0.279 42 Y C 0.495 175.995 175.900 -0.667 0.000 1.157 42 Y CA -0.814 57.069 58.100 -0.363 0.000 1.300 42 Y CB 0.048 38.216 38.460 -0.486 0.000 1.052 42 Y HN 0.260 nan 8.280 nan 0.000 0.529 43 F N 0.322 120.195 119.950 -0.128 0.000 2.679 43 F HA 0.344 4.879 4.527 0.012 0.000 0.354 43 F C -1.774 173.873 175.800 -0.256 0.000 1.423 43 F CA -2.074 55.660 58.000 -0.443 0.000 1.141 43 F CB 0.543 39.060 39.000 -0.805 0.000 1.168 43 F HN -0.120 nan 8.300 nan 0.000 0.530 44 P HA -0.181 nan 4.420 nan 0.000 0.223 44 P C 1.160 178.556 177.300 0.160 0.000 1.151 44 P CA 1.525 64.677 63.100 0.085 0.000 0.787 44 P CB -0.127 31.610 31.700 0.061 0.000 0.788 45 H N -2.821 116.311 119.070 0.104 0.000 2.539 45 H HA 0.178 4.742 4.556 0.012 0.000 0.267 45 H C 0.031 175.565 175.328 0.344 0.000 0.982 45 H CA -0.416 55.741 56.048 0.182 0.000 1.146 45 H CB -0.727 29.137 29.762 0.169 0.000 1.382 45 H HN 0.005 nan 8.280 nan 0.000 0.577 46 F N 2.119 121.918 119.950 -0.251 0.000 2.397 46 F HA 0.227 4.760 4.527 0.011 0.000 0.331 46 F C 0.627 176.353 175.800 -0.125 0.000 1.090 46 F CA -1.791 56.085 58.000 -0.206 0.000 1.065 46 F CB 1.238 40.088 39.000 -0.251 0.000 1.184 46 F HN -0.010 nan 8.300 nan 0.000 0.499 47 D N 3.043 123.456 120.400 0.022 0.000 2.317 47 D HA 0.147 4.794 4.640 0.013 0.000 0.252 47 D C 0.314 176.612 176.300 -0.003 0.000 1.174 47 D CA 0.165 54.162 54.000 -0.006 0.000 0.866 47 D CB 0.725 41.504 40.800 -0.036 0.000 1.127 47 D HN 0.515 nan 8.370 nan 0.000 0.467 48 L N 2.850 124.056 121.223 -0.028 0.000 2.700 48 L HA 0.075 4.423 4.340 0.013 0.000 0.234 48 L C 1.086 177.959 176.870 0.004 0.000 1.156 48 L CA -0.329 54.471 54.840 -0.067 0.000 0.946 48 L CB -0.185 41.721 42.059 -0.255 0.000 1.216 48 L HN 0.292 nan 8.230 nan 0.000 0.493 49 S N -1.717 113.992 115.700 0.016 0.000 2.576 49 S HA -0.012 4.466 4.470 0.013 0.000 0.272 49 S C 0.130 174.781 174.600 0.085 0.000 1.352 49 S CA -0.465 57.765 58.200 0.050 0.000 1.021 49 S CB 0.453 63.672 63.200 0.032 0.000 0.887 49 S HN 0.303 nan 8.310 nan 0.000 0.542 50 H N 0.811 119.897 119.070 0.027 0.000 3.070 50 H HA 0.370 4.933 4.556 0.013 0.000 0.313 50 H C 1.594 176.937 175.328 0.025 0.000 0.997 50 H CA 1.321 57.389 56.048 0.033 0.000 1.438 50 H CB -0.356 29.421 29.762 0.024 0.000 1.455 50 H HN 1.168 nan 8.280 nan 0.000 0.575 51 G N 3.210 111.708 108.800 -0.503 0.000 2.179 51 G HA2 -0.330 3.637 3.960 0.013 0.000 0.260 51 G HA3 -0.330 3.637 3.960 0.013 0.000 0.260 51 G C 0.551 175.354 174.900 -0.161 0.000 0.977 51 G CA 0.627 45.491 45.100 -0.393 0.000 0.641 51 G HN 1.155 nan 8.290 nan 0.000 0.533 52 S N 0.155 115.798 115.700 -0.095 0.000 2.559 52 S HA 0.525 5.003 4.470 0.013 0.000 0.282 52 S C 1.775 176.329 174.600 -0.077 0.000 1.336 52 S CA 0.684 58.842 58.200 -0.070 0.000 1.037 52 S CB 1.489 64.659 63.200 -0.051 0.000 0.853 52 S HN 1.802 nan 8.310 nan 0.000 0.523 53 A N 2.477 125.244 122.820 -0.088 0.000 2.014 53 A HA -0.007 4.321 4.320 0.013 0.000 0.218 53 A C 2.309 179.817 177.584 -0.125 0.000 1.163 53 A CA 1.188 53.172 52.037 -0.088 0.000 0.652 53 A CB -0.727 18.226 19.000 -0.077 0.000 0.808 53 A HN 0.944 nan 8.150 nan 0.000 0.449 54 Q N -0.491 119.172 119.800 -0.229 0.000 2.079 54 Q HA -0.112 4.235 4.340 0.013 0.000 0.200 54 Q C 2.104 177.948 176.000 -0.260 0.000 0.974 54 Q CA 1.681 57.205 55.803 -0.464 0.000 0.840 54 Q CB -0.296 27.866 28.738 -0.959 0.000 0.898 54 Q HN 0.481 nan 8.270 nan 0.000 0.430 55 V N 1.360 121.237 119.914 -0.060 0.000 2.343 55 V HA -0.279 3.849 4.120 0.013 0.000 0.247 55 V C 2.060 178.229 176.094 0.126 0.000 1.051 55 V CA 1.764 64.164 62.300 0.168 0.000 1.036 55 V CB -0.461 31.478 31.823 0.194 0.000 0.654 55 V HN 0.310 nan 8.190 nan 0.000 0.451 56 K N 0.245 120.670 120.400 0.042 0.000 2.032 56 K HA -0.162 4.166 4.320 0.013 0.000 0.209 56 K C 2.274 178.904 176.600 0.049 0.000 1.048 56 K CA 1.685 57.991 56.287 0.031 0.000 0.927 56 K CB -0.759 31.738 32.500 -0.006 0.000 0.712 56 K HN 0.559 nan 8.250 nan 0.000 0.441 57 G N 0.462 109.286 108.800 0.039 0.000 2.418 57 G HA2 -0.301 3.667 3.960 0.013 0.000 0.217 57 G HA3 -0.301 3.667 3.960 0.013 0.000 0.217 57 G C 1.351 176.341 174.900 0.151 0.000 1.158 57 G CA 1.227 46.365 45.100 0.064 0.000 0.771 57 G HN 0.346 nan 8.290 nan 0.000 0.545 58 H N 0.847 119.990 119.070 0.122 0.000 2.389 58 H HA 0.032 4.594 4.556 0.011 0.000 0.299 58 H C 2.679 178.116 175.328 0.181 0.000 1.081 58 H CA 1.693 57.883 56.048 0.235 0.000 1.345 58 H CB -0.610 29.426 29.762 0.457 0.000 1.393 58 H HN 0.220 nan 8.280 nan 0.000 0.520 59 G N 0.575 109.414 108.800 0.065 0.000 2.440 59 G HA2 -0.347 3.620 3.960 0.013 0.000 0.218 59 G HA3 -0.347 3.620 3.960 0.013 0.000 0.218 59 G C 1.739 176.645 174.900 0.010 0.000 1.154 59 G CA 0.901 46.006 45.100 0.007 0.000 0.767 59 G HN 0.454 nan 8.290 nan 0.000 0.552 60 K N 0.477 120.896 120.400 0.032 0.000 2.063 60 K HA -0.098 4.230 4.320 0.013 0.000 0.208 60 K C 2.485 179.113 176.600 0.047 0.000 1.048 60 K CA 1.435 57.745 56.287 0.038 0.000 0.928 60 K CB -0.168 32.354 32.500 0.037 0.000 0.713 60 K HN 0.238 nan 8.250 nan 0.000 0.442 61 K N 0.056 120.478 120.400 0.038 0.000 2.057 61 K HA -0.075 4.253 4.320 0.013 0.000 0.206 61 K C 2.021 178.637 176.600 0.028 0.000 1.050 61 K CA 1.170 57.489 56.287 0.054 0.000 0.935 61 K CB 0.035 32.600 32.500 0.108 0.000 0.715 61 K HN -0.036 nan 8.250 nan 0.000 0.439 62 V N 1.350 121.229 119.914 -0.059 0.000 2.295 62 V HA -0.275 3.852 4.120 0.013 0.000 0.246 62 V C 2.320 178.458 176.094 0.072 0.000 1.049 62 V CA 2.120 64.403 62.300 -0.028 0.000 1.024 62 V CB -0.682 31.079 31.823 -0.104 0.000 0.648 62 V HN 0.374 nan 8.190 nan 0.000 0.447 63 A N -0.066 122.825 122.820 0.118 0.000 1.908 63 A HA -0.278 4.050 4.320 0.013 0.000 0.218 63 A C 1.962 179.705 177.584 0.266 0.000 1.181 63 A CA 2.208 54.402 52.037 0.262 0.000 0.627 63 A CB -0.718 18.417 19.000 0.224 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.445 64 D N -0.068 120.430 120.400 0.163 0.000 2.144 64 D HA -0.024 4.624 4.640 0.013 0.000 0.199 64 D C 2.189 178.558 176.300 0.115 0.000 0.984 64 D CA 1.443 55.529 54.000 0.144 0.000 0.834 64 D CB -0.382 40.477 40.800 0.098 0.000 0.955 64 D HN 0.435 nan 8.370 nan 0.000 0.465 65 A N 0.407 123.277 122.820 0.083 0.000 1.902 65 A HA -0.106 4.221 4.320 0.013 0.000 0.217 65 A C 2.324 179.915 177.584 0.013 0.000 1.181 65 A CA 0.831 52.895 52.037 0.045 0.000 0.623 65 A CB -0.703 18.323 19.000 0.042 0.000 0.818 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 L N -0.840 120.382 121.223 -0.002 0.000 2.046 66 L HA -0.162 4.185 4.340 0.013 0.000 0.208 66 L C 2.792 179.520 176.870 -0.235 0.000 1.077 66 L CA 1.765 56.517 54.840 -0.148 0.000 0.747 66 L CB -0.952 40.938 42.059 -0.283 0.000 0.896 66 L HN 0.336 nan 8.230 nan 0.000 0.432 67 T N -0.568 113.976 114.554 -0.017 0.000 2.720 67 T HA -0.215 4.142 4.350 0.013 0.000 0.268 67 T C 1.690 176.442 174.700 0.087 0.000 1.037 67 T CA 1.851 64.035 62.100 0.140 0.000 1.144 67 T CB -0.331 68.764 68.868 0.379 0.000 0.864 67 T HN 0.290 nan 8.240 nan 0.000 0.444 68 N N 1.238 119.991 118.700 0.089 0.000 2.120 68 N HA -0.023 4.725 4.740 0.013 0.000 0.188 68 N C 1.880 177.472 175.510 0.138 0.000 1.024 68 N CA 1.460 54.575 53.050 0.109 0.000 0.852 68 N CB -0.431 38.074 38.487 0.029 0.000 1.003 68 N HN 0.361 nan 8.380 nan 0.000 0.424 69 A N -0.137 122.727 122.820 0.074 0.000 1.930 69 A HA -0.033 4.294 4.320 0.013 0.000 0.217 69 A C 2.398 180.091 177.584 0.183 0.000 1.175 69 A CA 1.437 53.547 52.037 0.121 0.000 0.627 69 A CB -0.811 18.232 19.000 0.072 0.000 0.815 69 A HN 0.169 nan 8.150 nan 0.000 0.443 70 V N -0.094 119.856 119.914 0.060 0.000 2.343 70 V HA -0.253 3.874 4.120 0.013 0.000 0.247 70 V C 3.020 179.106 176.094 -0.012 0.000 1.051 70 V CA 1.931 64.169 62.300 -0.104 0.000 1.036 70 V CB -1.162 30.481 31.823 -0.300 0.000 0.654 70 V HN 0.604 nan 8.190 nan 0.000 0.451 71 A N -0.852 122.003 122.820 0.058 0.000 1.969 71 A HA -0.175 4.153 4.320 0.013 0.000 0.218 71 A C 1.569 179.084 177.584 -0.115 0.000 1.169 71 A CA 1.529 53.574 52.037 0.014 0.000 0.635 71 A CB -0.534 18.518 19.000 0.087 0.000 0.810 71 A HN 0.723 nan 8.150 nan 0.000 0.445 72 H N -1.780 117.301 119.070 0.018 0.000 2.490 72 H HA 0.322 4.887 4.556 0.015 0.000 0.285 72 H C 1.109 176.454 175.328 0.029 0.000 1.127 72 H CA 0.076 56.136 56.048 0.020 0.000 0.993 72 H CB 0.397 30.169 29.762 0.017 0.000 1.653 72 H HN 0.135 nan 8.280 nan 0.000 0.557 73 V N 0.114 120.087 119.914 0.098 0.000 2.568 73 V HA -0.206 3.921 4.120 0.013 0.000 0.253 73 V C 1.138 177.278 176.094 0.075 0.000 1.072 73 V CA 2.028 64.391 62.300 0.106 0.000 1.084 73 V CB 0.076 31.932 31.823 0.055 0.000 0.676 73 V HN 0.539 nan 8.190 nan 0.000 0.469 74 D N -0.556 119.872 120.400 0.046 0.000 2.340 74 D HA 0.036 4.684 4.640 0.013 0.000 0.220 74 D C 0.576 176.900 176.300 0.040 0.000 1.039 74 D CA 0.767 54.786 54.000 0.032 0.000 0.866 74 D CB 0.344 41.151 40.800 0.011 0.000 0.913 74 D HN 0.582 nan 8.370 nan 0.000 0.523 75 D N -0.544 119.897 120.400 0.068 0.000 2.914 75 D HA 0.127 4.775 4.640 0.013 0.000 0.349 75 D C 1.413 177.754 176.300 0.068 0.000 1.540 75 D CA -0.076 53.966 54.000 0.069 0.000 0.778 75 D CB 0.051 40.910 40.800 0.097 0.000 1.213 75 D HN -0.184 nan 8.370 nan 0.000 0.451 76 M N 0.073 119.702 119.600 0.047 0.000 2.108 76 M HA -0.022 4.466 4.480 0.013 0.000 0.261 76 M C -0.831 175.454 176.300 -0.024 0.000 1.066 76 M CA 1.675 56.985 55.300 0.015 0.000 1.107 76 M CB -1.038 31.557 32.600 -0.009 0.000 1.356 76 M HN 0.097 nan 8.290 nan 0.000 0.406 77 P HA -0.119 nan 4.420 nan 0.000 0.216 77 P C 0.611 177.893 177.300 -0.030 0.000 1.150 77 P CA 1.435 64.511 63.100 -0.039 0.000 0.837 77 P CB -0.152 31.529 31.700 -0.032 0.000 0.786 78 N N -0.974 117.718 118.700 -0.015 0.000 2.207 78 N HA -0.041 4.707 4.740 0.013 0.000 0.182 78 N C 1.733 177.217 175.510 -0.043 0.000 1.020 78 N CA 1.168 54.210 53.050 -0.014 0.000 0.858 78 N CB -0.681 37.812 38.487 0.009 0.000 0.991 78 N HN -0.029 nan 8.380 nan 0.000 0.427 79 A N 0.047 122.827 122.820 -0.067 0.000 2.015 79 A HA 0.016 4.343 4.320 0.013 0.000 0.219 79 A C 1.577 179.086 177.584 -0.125 0.000 1.163 79 A CA 0.984 52.915 52.037 -0.177 0.000 0.646 79 A CB -0.308 18.521 19.000 -0.285 0.000 0.806 79 A HN 0.253 nan 8.150 nan 0.000 0.448 80 L N 0.338 121.514 121.223 -0.078 0.000 2.769 80 L HA 0.036 4.383 4.340 0.013 0.000 0.240 80 L C 2.225 179.073 176.870 -0.038 0.000 1.163 80 L CA 0.523 55.328 54.840 -0.059 0.000 0.962 80 L CB 0.021 42.035 42.059 -0.074 0.000 1.258 80 L HN 0.485 nan 8.230 nan 0.000 0.513 81 S N 0.902 116.583 115.700 -0.033 0.000 2.368 81 S HA -0.317 4.161 4.470 0.013 0.000 0.226 81 S C 2.221 176.823 174.600 0.003 0.000 1.044 81 S CA 1.322 59.513 58.200 -0.015 0.000 1.062 81 S CB -0.487 62.708 63.200 -0.008 0.000 0.931 81 S HN 0.414 nan 8.310 nan 0.000 0.440 82 A N 1.942 124.769 122.820 0.011 0.000 1.908 82 A HA 0.062 4.389 4.320 0.013 0.000 0.218 82 A C 2.383 180.001 177.584 0.057 0.000 1.181 82 A CA 1.611 53.667 52.037 0.032 0.000 0.627 82 A CB -0.901 18.117 19.000 0.030 0.000 0.818 82 A HN 0.539 nan 8.150 nan 0.000 0.445 83 L N -0.844 120.419 121.223 0.067 0.000 2.141 83 L HA -0.126 4.221 4.340 0.013 0.000 0.209 83 L C 2.929 179.908 176.870 0.181 0.000 1.094 83 L CA 1.329 56.259 54.840 0.150 0.000 0.763 83 L CB -0.358 41.773 42.059 0.120 0.000 0.908 83 L HN 0.540 nan 8.230 nan 0.000 0.437 84 S N -0.079 115.652 115.700 0.053 0.000 2.356 84 S HA -0.215 4.262 4.470 0.013 0.000 0.223 84 S C 1.617 176.215 174.600 -0.004 0.000 1.032 84 S CA 1.717 59.923 58.200 0.009 0.000 1.005 84 S CB -0.156 63.020 63.200 -0.041 0.000 0.867 84 S HN 0.387 nan 8.310 nan 0.000 0.449 85 D N 1.056 121.438 120.400 -0.030 0.000 2.104 85 D HA -0.096 4.552 4.640 0.013 0.000 0.194 85 D C 1.926 178.152 176.300 -0.124 0.000 0.994 85 D CA 1.128 55.056 54.000 -0.120 0.000 0.830 85 D CB -0.657 40.161 40.800 0.028 0.000 0.959 85 D HN 0.374 nan 8.370 nan 0.000 0.452 86 L N 0.378 121.611 121.223 0.016 0.000 1.989 86 L HA -0.198 4.150 4.340 0.013 0.000 0.211 86 L C 2.030 178.875 176.870 -0.043 0.000 1.071 86 L CA 1.973 56.819 54.840 0.009 0.000 0.749 86 L CB -0.660 41.418 42.059 0.031 0.000 0.890 86 L HN 0.062 nan 8.230 nan 0.000 0.431 87 H N -0.756 118.326 119.070 0.020 0.000 2.389 87 H HA 0.038 4.600 4.556 0.010 0.000 0.299 87 H C 2.123 177.444 175.328 -0.013 0.000 1.081 87 H CA 1.437 57.537 56.048 0.086 0.000 1.345 87 H CB -0.306 29.602 29.762 0.242 0.000 1.393 87 H HN 0.520 nan 8.280 nan 0.000 0.520 88 A N -0.017 122.793 122.820 -0.015 0.000 1.970 88 A HA -0.107 4.220 4.320 0.013 0.000 0.216 88 A C 1.244 178.690 177.584 -0.230 0.000 1.170 88 A CA 1.347 53.241 52.037 -0.238 0.000 0.645 88 A CB -0.036 18.808 19.000 -0.261 0.000 0.816 88 A HN 0.431 nan 8.150 nan 0.000 0.447 89 H N -1.894 117.150 119.070 -0.043 0.000 2.740 89 H HA 0.240 4.801 4.556 0.008 0.000 0.265 89 H C 1.493 176.784 175.328 -0.062 0.000 0.978 89 H CA 1.029 57.045 56.048 -0.053 0.000 1.198 89 H CB 0.457 30.205 29.762 -0.023 0.000 1.467 89 H HN 0.578 nan 8.280 nan 0.000 0.511 90 K N 0.380 120.793 120.400 0.021 0.000 2.474 90 K HA 0.195 4.522 4.320 0.013 0.000 0.202 90 K C 0.026 176.584 176.600 -0.071 0.000 1.248 90 K CA 0.155 56.428 56.287 -0.023 0.000 0.946 90 K CB 0.933 33.414 32.500 -0.032 0.000 1.102 90 K HN 0.007 nan 8.250 nan 0.000 0.541 91 L N 0.183 121.346 121.223 -0.100 0.000 2.304 91 L HA 0.531 4.879 4.340 0.013 0.000 0.268 91 L C -0.067 176.753 176.870 -0.082 0.000 1.010 91 L CA -0.836 53.944 54.840 -0.101 0.000 0.813 91 L CB 1.889 43.846 42.059 -0.171 0.000 1.315 91 L HN -0.055 nan 8.230 nan 0.000 0.445 92 A N 0.936 123.755 122.820 -0.002 0.000 2.812 92 A HA 0.461 4.788 4.320 0.013 0.000 0.294 92 A C -0.410 177.270 177.584 0.160 0.000 1.014 92 A CA -0.266 51.784 52.037 0.021 0.000 1.024 92 A CB 0.037 19.072 19.000 0.059 0.000 1.162 92 A HN 0.311 nan 8.150 nan 0.000 0.511 93 V N 1.949 121.902 119.914 0.065 0.000 2.421 93 V HA 0.018 4.145 4.120 0.013 0.000 0.271 93 V C 0.573 176.815 176.094 0.247 0.000 1.031 93 V CA -0.373 61.862 62.300 -0.108 0.000 1.032 93 V CB 0.509 32.201 31.823 -0.218 0.000 1.009 93 V HN 0.656 nan 8.190 nan 0.000 0.477 94 D N 7.322 127.867 120.400 0.241 0.000 2.493 94 D HA 0.026 4.673 4.640 0.013 0.000 0.240 94 D C -1.456 175.008 176.300 0.274 0.000 1.142 94 D CA -1.191 52.975 54.000 0.278 0.000 0.872 94 D CB 1.881 42.820 40.800 0.231 0.000 1.173 94 D HN 0.249 nan 8.370 nan 0.000 0.467 95 P HA -0.169 nan 4.420 nan 0.000 0.217 95 P C 1.532 178.954 177.300 0.203 0.000 1.148 95 P CA 0.592 63.811 63.100 0.198 0.000 0.834 95 P CB 0.230 31.930 31.700 0.001 0.000 0.783 96 V N -0.513 119.471 119.914 0.116 0.000 2.568 96 V HA -0.266 3.862 4.120 0.013 0.000 0.253 96 V C 1.767 177.874 176.094 0.022 0.000 1.072 96 V CA 2.084 64.415 62.300 0.052 0.000 1.084 96 V CB -1.579 30.258 31.823 0.023 0.000 0.676 96 V HN 0.192 nan 8.190 nan 0.000 0.469 97 N N -0.112 118.599 118.700 0.018 0.000 2.309 97 N HA -0.079 4.669 4.740 0.013 0.000 0.182 97 N C 1.569 176.965 175.510 -0.190 0.000 1.018 97 N CA 1.065 54.048 53.050 -0.112 0.000 0.876 97 N CB -0.318 38.053 38.487 -0.193 0.000 0.972 97 N HN 0.442 nan 8.380 nan 0.000 0.434 98 F N 1.460 121.366 119.950 -0.074 0.000 2.171 98 F HA -0.083 4.452 4.527 0.012 0.000 0.300 98 F C 2.039 177.799 175.800 -0.068 0.000 1.090 98 F CA 1.044 58.994 58.000 -0.082 0.000 1.293 98 F CB -0.120 38.806 39.000 -0.123 0.000 1.013 98 F HN -0.032 nan 8.300 nan 0.000 0.486 99 K N 0.187 120.637 120.400 0.084 0.000 2.097 99 K HA -0.102 4.226 4.320 0.013 0.000 0.205 99 K C 1.989 178.581 176.600 -0.013 0.000 1.050 99 K CA 1.122 57.423 56.287 0.025 0.000 0.938 99 K CB -0.355 32.136 32.500 -0.015 0.000 0.718 99 K HN 0.314 nan 8.250 nan 0.000 0.442 100 L N 0.509 121.667 121.223 -0.108 0.000 2.027 100 L HA -0.161 4.187 4.340 0.013 0.000 0.206 100 L C 2.420 179.308 176.870 0.030 0.000 1.074 100 L CA 0.547 55.271 54.840 -0.193 0.000 0.745 100 L CB -0.460 41.345 42.059 -0.424 0.000 0.898 100 L HN 0.140 nan 8.230 nan 0.000 0.433 101 L N -0.572 120.649 121.223 -0.003 0.000 2.093 101 L HA -0.117 4.231 4.340 0.013 0.000 0.208 101 L C 2.559 179.465 176.870 0.059 0.000 1.085 101 L CA 1.610 56.458 54.840 0.014 0.000 0.755 101 L CB -0.459 41.570 42.059 -0.050 0.000 0.904 101 L HN 0.061 nan 8.230 nan 0.000 0.435 102 S N -1.173 114.573 115.700 0.077 0.000 2.356 102 S HA -0.277 4.201 4.470 0.013 0.000 0.223 102 S C 1.946 176.635 174.600 0.150 0.000 1.032 102 S CA 1.489 59.752 58.200 0.105 0.000 1.005 102 S CB -0.618 62.639 63.200 0.095 0.000 0.867 102 S HN 0.771 nan 8.310 nan 0.000 0.449 103 H N 0.645 119.764 119.070 0.082 0.000 2.319 103 H HA -0.071 4.493 4.556 0.012 0.000 0.299 103 H C 2.083 177.476 175.328 0.108 0.000 1.092 103 H CA 1.801 57.917 56.048 0.112 0.000 1.302 103 H CB -0.781 29.058 29.762 0.128 0.000 1.373 103 H HN 0.377 nan 8.280 nan 0.000 0.497 104 C N 0.150 119.445 119.300 -0.008 0.000 2.435 104 C HA -0.037 4.431 4.460 0.013 0.000 0.279 104 C C 2.735 177.675 174.990 -0.084 0.000 1.321 104 C CA 0.339 59.300 59.018 -0.095 0.000 1.752 104 C CB -1.020 26.735 27.740 0.025 0.000 1.959 104 C HN 0.537 nan 8.230 nan 0.000 0.500 105 L N 0.448 121.669 121.223 -0.003 0.000 2.093 105 L HA -0.030 4.317 4.340 0.013 0.000 0.208 105 L C 2.354 179.239 176.870 0.024 0.000 1.085 105 L CA 1.658 56.529 54.840 0.051 0.000 0.755 105 L CB -1.353 40.783 42.059 0.129 0.000 0.904 105 L HN 0.356 nan 8.230 nan 0.000 0.435 106 L N -1.669 119.561 121.223 0.011 0.000 2.017 106 L HA -0.206 4.142 4.340 0.013 0.000 0.208 106 L C 2.511 179.215 176.870 -0.277 0.000 1.073 106 L CA 0.714 55.549 54.840 -0.008 0.000 0.745 106 L CB -0.588 41.531 42.059 0.100 0.000 0.894 106 L HN 0.035 nan 8.230 nan 0.000 0.432 107 V N -0.404 119.321 119.914 -0.316 0.000 2.332 107 V HA -0.317 3.811 4.120 0.013 0.000 0.248 107 V C 2.560 178.451 176.094 -0.338 0.000 1.055 107 V CA 2.423 64.502 62.300 -0.368 0.000 1.038 107 V CB -0.787 30.817 31.823 -0.366 0.000 0.651 107 V HN 0.502 nan 8.190 nan 0.000 0.450 108 T N 0.345 114.756 114.554 -0.239 0.000 2.708 108 T HA -0.105 4.253 4.350 0.013 0.000 0.266 108 T C 1.873 176.413 174.700 -0.266 0.000 1.037 108 T CA 1.504 63.484 62.100 -0.199 0.000 1.146 108 T CB -0.279 68.528 68.868 -0.101 0.000 0.865 108 T HN 0.311 nan 8.240 nan 0.000 0.435 109 L N 0.828 121.910 121.223 -0.236 0.000 2.046 109 L HA -0.092 4.256 4.340 0.013 0.000 0.208 109 L C 3.089 179.690 176.870 -0.449 0.000 1.077 109 L CA 1.279 55.985 54.840 -0.223 0.000 0.747 109 L CB -0.769 41.299 42.059 0.015 0.000 0.896 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N 0.119 122.417 122.820 -0.869 0.000 1.933 110 A HA -0.151 4.177 4.320 0.013 0.000 0.218 110 A C 2.512 179.784 177.584 -0.521 0.000 1.175 110 A CA 1.724 53.121 52.037 -1.067 0.000 0.628 110 A CB -0.600 17.629 19.000 -1.285 0.000 0.814 110 A HN 0.413 nan 8.150 nan 0.000 0.444 111 A N -1.839 120.698 122.820 -0.472 0.000 1.968 111 A HA -0.113 4.214 4.320 0.013 0.000 0.217 111 A C 2.007 179.275 177.584 -0.528 0.000 1.169 111 A CA 1.451 53.210 52.037 -0.464 0.000 0.638 111 A CB -0.605 18.089 19.000 -0.509 0.000 0.812 111 A HN 0.662 nan 8.150 nan 0.000 0.446 112 H N -1.788 117.059 119.070 -0.371 0.000 2.639 112 H HA 0.326 4.889 4.556 0.013 0.000 0.267 112 H C -0.049 175.174 175.328 -0.174 0.000 0.958 112 H CA 0.447 56.295 56.048 -0.334 0.000 1.221 112 H CB 0.425 29.781 29.762 -0.677 0.000 1.446 112 H HN 0.289 nan 8.280 nan 0.000 0.512 113 L N 2.577 123.771 121.223 -0.049 0.000 2.679 113 L HA 0.200 4.548 4.340 0.013 0.000 0.238 113 L C -1.763 175.134 176.870 0.045 0.000 1.330 113 L CA -1.377 53.481 54.840 0.030 0.000 0.935 113 L CB 1.618 43.728 42.059 0.086 0.000 1.243 113 L HN -0.056 nan 8.230 nan 0.000 0.484 114 P HA -0.156 nan 4.420 nan 0.000 0.217 114 P C 1.467 178.814 177.300 0.080 0.000 1.150 114 P CA 1.149 64.269 63.100 0.033 0.000 0.832 114 P CB 0.436 32.132 31.700 -0.007 0.000 0.787 115 A N -0.023 122.836 122.820 0.064 0.000 1.929 115 A HA -0.133 4.194 4.320 0.013 0.000 0.216 115 A C 1.990 179.624 177.584 0.083 0.000 1.176 115 A CA 1.388 53.463 52.037 0.063 0.000 0.628 115 A CB -0.984 18.043 19.000 0.045 0.000 0.816 115 A HN 0.102 nan 8.150 nan 0.000 0.444 116 E N -1.419 118.845 120.200 0.106 0.000 2.371 116 E HA 0.085 4.442 4.350 0.013 0.000 0.194 116 E C 0.161 176.855 176.600 0.157 0.000 1.012 116 E CA 0.063 56.532 56.400 0.115 0.000 0.860 116 E CB -0.134 29.636 29.700 0.117 0.000 0.811 116 E HN 0.536 nan 8.360 nan 0.000 0.502 117 F N 2.409 122.373 119.950 0.023 0.000 2.660 117 F HA 0.126 4.660 4.527 0.012 0.000 0.342 117 F C 0.287 176.114 175.800 0.046 0.000 1.195 117 F CA -0.534 57.481 58.000 0.025 0.000 1.300 117 F CB -0.485 38.504 39.000 -0.018 0.000 1.616 117 F HN -0.197 nan 8.300 nan 0.000 0.592 118 T N 0.186 114.699 114.554 -0.067 0.000 2.849 118 T HA 0.253 4.610 4.350 0.013 0.000 0.284 118 T C -1.599 173.010 174.700 -0.152 0.000 1.004 118 T CA -1.630 60.434 62.100 -0.060 0.000 1.021 118 T CB 1.202 70.053 68.868 -0.028 0.000 1.013 118 T HN 0.070 nan 8.240 nan 0.000 0.527 119 P HA -0.059 nan 4.420 nan 0.000 0.216 119 P C 1.621 178.855 177.300 -0.111 0.000 1.150 119 P CA 1.496 64.547 63.100 -0.082 0.000 0.843 119 P CB -0.294 31.379 31.700 -0.045 0.000 0.787 120 A N -0.883 121.888 122.820 -0.081 0.000 1.930 120 A HA -0.121 4.206 4.320 0.013 0.000 0.217 120 A C 2.311 179.852 177.584 -0.072 0.000 1.175 120 A CA 1.582 53.579 52.037 -0.067 0.000 0.627 120 A CB -1.545 17.430 19.000 -0.041 0.000 0.815 120 A HN 0.043 nan 8.150 nan 0.000 0.443 121 V N -0.702 119.154 119.914 -0.096 0.000 2.453 121 V HA -0.237 3.890 4.120 0.013 0.000 0.247 121 V C 2.356 178.376 176.094 -0.123 0.000 1.048 121 V CA 2.033 64.280 62.300 -0.088 0.000 1.049 121 V CB -0.983 30.798 31.823 -0.070 0.000 0.672 121 V HN 0.848 nan 8.190 nan 0.000 0.457 122 H N 0.362 119.145 119.070 -0.479 0.000 2.319 122 H HA -0.225 4.338 4.556 0.012 0.000 0.297 122 H C 2.261 177.495 175.328 -0.158 0.000 1.097 122 H CA 1.571 57.298 56.048 -0.535 0.000 1.285 122 H CB 0.111 29.424 29.762 -0.748 0.000 1.368 122 H HN 0.421 nan 8.280 nan 0.000 0.495 123 A N 0.177 122.952 122.820 -0.075 0.000 1.883 123 A HA -0.188 4.139 4.320 0.013 0.000 0.217 123 A C 2.623 180.218 177.584 0.019 0.000 1.186 123 A CA 1.896 53.892 52.037 -0.069 0.000 0.624 123 A CB -0.869 18.076 19.000 -0.093 0.000 0.822 123 A HN 0.509 nan 8.150 nan 0.000 0.444 124 S N -0.160 115.552 115.700 0.020 0.000 2.356 124 S HA -0.100 4.378 4.470 0.013 0.000 0.223 124 S C 1.847 176.517 174.600 0.118 0.000 1.032 124 S CA 1.473 59.702 58.200 0.049 0.000 1.005 124 S CB -0.476 62.734 63.200 0.017 0.000 0.867 124 S HN 0.485 nan 8.310 nan 0.000 0.449 125 L N 1.048 122.355 121.223 0.140 0.000 2.083 125 L HA -0.164 4.183 4.340 0.013 0.000 0.209 125 L C 2.389 179.422 176.870 0.272 0.000 1.083 125 L CA 1.410 56.393 54.840 0.238 0.000 0.752 125 L CB -0.509 41.707 42.059 0.262 0.000 0.899 125 L HN 0.269 nan 8.230 nan 0.000 0.433 126 D N 0.068 120.604 120.400 0.226 0.000 2.117 126 D HA -0.182 4.466 4.640 0.013 0.000 0.198 126 D C 2.173 178.547 176.300 0.124 0.000 0.982 126 D CA 1.297 55.411 54.000 0.190 0.000 0.828 126 D CB 0.178 41.090 40.800 0.187 0.000 0.967 126 D HN 0.085 nan 8.370 nan 0.000 0.464 127 K N -0.791 119.675 120.400 0.110 0.000 2.026 127 K HA -0.144 4.184 4.320 0.013 0.000 0.208 127 K C 2.086 178.744 176.600 0.097 0.000 1.048 127 K CA 1.064 57.397 56.287 0.078 0.000 0.929 127 K CB -0.379 32.160 32.500 0.066 0.000 0.713 127 K HN 0.196 nan 8.250 nan 0.000 0.439 128 F N 1.917 121.865 119.950 -0.002 0.000 2.102 128 F HA -0.171 4.363 4.527 0.011 0.000 0.298 128 F C 1.731 177.511 175.800 -0.035 0.000 1.105 128 F CA 1.357 59.342 58.000 -0.025 0.000 1.239 128 F CB -0.302 38.682 39.000 -0.028 0.000 0.991 128 F HN -0.104 nan 8.300 nan 0.000 0.474 129 L N -0.013 121.124 121.223 -0.143 0.000 2.083 129 L HA -0.176 4.171 4.340 0.013 0.000 0.209 129 L C 2.795 179.551 176.870 -0.191 0.000 1.083 129 L CA 1.107 55.807 54.840 -0.234 0.000 0.752 129 L CB -1.203 40.856 42.059 0.001 0.000 0.899 129 L HN 0.279 nan 8.230 nan 0.000 0.433 130 A N -0.736 122.023 122.820 -0.102 0.000 1.930 130 A HA -0.171 4.156 4.320 0.013 0.000 0.217 130 A C 2.510 179.997 177.584 -0.162 0.000 1.175 130 A CA 1.960 53.937 52.037 -0.099 0.000 0.627 130 A CB -0.491 18.480 19.000 -0.048 0.000 0.815 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 S N -0.469 115.123 115.700 -0.180 0.000 2.368 131 S HA -0.116 4.361 4.470 0.013 0.000 0.224 131 S C 1.897 176.334 174.600 -0.272 0.000 1.029 131 S CA 1.365 59.449 58.200 -0.193 0.000 0.988 131 S CB -0.416 62.698 63.200 -0.143 0.000 0.838 131 S HN 0.341 nan 8.310 nan 0.000 0.462 132 V N 1.705 121.379 119.914 -0.401 0.000 2.295 132 V HA -0.166 3.962 4.120 0.013 0.000 0.246 132 V C 2.431 178.324 176.094 -0.336 0.000 1.049 132 V CA 1.894 63.954 62.300 -0.399 0.000 1.024 132 V CB -0.906 30.597 31.823 -0.532 0.000 0.648 132 V HN 0.426 nan 8.190 nan 0.000 0.447 133 S N -0.443 115.069 115.700 -0.312 0.000 2.370 133 S HA -0.230 4.247 4.470 0.013 0.000 0.226 133 S C 2.081 176.357 174.600 -0.539 0.000 1.033 133 S CA 2.022 59.969 58.200 -0.421 0.000 1.011 133 S CB -0.482 62.579 63.200 -0.231 0.000 0.852 133 S HN 0.679 nan 8.310 nan 0.000 0.457 134 T N 2.096 116.433 114.554 -0.363 0.000 2.684 134 T HA -0.086 4.272 4.350 0.013 0.000 0.267 134 T C 1.926 176.431 174.700 -0.325 0.000 1.036 134 T CA 1.374 63.282 62.100 -0.320 0.000 1.148 134 T CB -0.454 68.287 68.868 -0.212 0.000 0.863 134 T HN 0.186 nan 8.240 nan 0.000 0.436 135 V N 1.486 121.229 119.914 -0.285 0.000 2.343 135 V HA -0.095 4.032 4.120 0.013 0.000 0.247 135 V C 2.436 178.364 176.094 -0.276 0.000 1.051 135 V CA 1.408 63.567 62.300 -0.234 0.000 1.036 135 V CB -0.618 31.093 31.823 -0.187 0.000 0.654 135 V HN 0.467 nan 8.190 nan 0.000 0.451 136 L N 0.604 121.595 121.223 -0.386 0.000 2.275 136 L HA -0.094 4.253 4.340 0.013 0.000 0.215 136 L C 2.193 178.773 176.870 -0.484 0.000 1.119 136 L CA 1.832 56.415 54.840 -0.428 0.000 0.790 136 L CB -0.731 40.991 42.059 -0.562 0.000 0.919 136 L HN 0.596 nan 8.230 nan 0.000 0.443 137 T N -5.436 108.712 114.554 -0.677 0.000 3.134 137 T HA 0.051 4.409 4.350 0.013 0.000 0.260 137 T C 1.642 176.039 174.700 -0.506 0.000 1.027 137 T CA 0.346 61.889 62.100 -0.929 0.000 0.913 137 T CB 0.178 68.316 68.868 -1.217 0.000 1.046 137 T HN 0.279 nan 8.240 nan 0.000 0.553 138 S N 1.804 117.336 115.700 -0.280 0.000 2.453 138 S HA 0.063 4.541 4.470 0.013 0.000 0.231 138 S C 1.528 176.097 174.600 -0.052 0.000 1.005 138 S CA 0.161 58.268 58.200 -0.155 0.000 0.949 138 S CB -0.399 62.724 63.200 -0.128 0.000 0.774 138 S HN 0.556 nan 8.310 nan 0.000 0.510 139 K N -0.433 119.969 120.400 0.003 0.000 2.399 139 K HA 0.262 4.590 4.320 0.013 0.000 0.204 139 K C 0.387 177.084 176.600 0.162 0.000 1.023 139 K CA -0.286 56.036 56.287 0.058 0.000 1.127 139 K CB 0.006 32.502 32.500 -0.006 0.000 0.856 139 K HN 0.202 nan 8.250 nan 0.000 0.514 140 Y N 2.057 122.329 120.300 -0.047 0.000 2.207 140 Y HA -0.200 4.357 4.550 0.010 0.000 0.287 140 Y C 1.104 177.020 175.900 0.028 0.000 1.156 140 Y CA 1.010 59.103 58.100 -0.011 0.000 1.182 140 Y CB 0.010 38.459 38.460 -0.019 0.000 0.979 140 Y HN 0.166 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.605 120.500 0.175 0.000 2.786 141 R HA 0.000 4.348 4.340 0.013 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.356 30.300 0.093 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535