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 3dut_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 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 4.566 125.804 121.223 0.025 0.000 2.313 2 L HA 0.510 4.813 4.340 -0.061 0.000 0.282 2 L C 0.881 177.769 176.870 0.030 0.000 1.092 2 L CA 0.238 55.104 54.840 0.044 0.000 0.831 2 L CB 1.573 43.679 42.059 0.078 0.000 1.159 2 L HN 0.926 nan 8.230 nan 0.000 0.442 3 S N 4.075 119.789 115.700 0.024 0.000 2.624 3 S HA 0.326 4.759 4.470 -0.061 0.000 0.263 3 S C -1.733 172.875 174.600 0.014 0.000 1.287 3 S CA -1.121 57.087 58.200 0.014 0.000 0.990 3 S CB 0.989 64.194 63.200 0.009 0.000 0.950 3 S HN 0.438 nan 8.310 nan 0.000 0.561 4 P HA 0.047 nan 4.420 nan 0.000 0.219 4 P C 1.433 178.735 177.300 0.003 0.000 1.150 4 P CA 1.590 64.693 63.100 0.006 0.000 0.814 4 P CB -0.395 31.306 31.700 0.003 0.000 0.787 5 A N 0.315 123.136 122.820 0.003 0.000 1.933 5 A HA -0.192 4.091 4.320 -0.061 0.000 0.218 5 A C 2.001 179.586 177.584 0.002 0.000 1.175 5 A CA 1.836 53.873 52.037 0.000 0.000 0.628 5 A CB -1.257 17.741 19.000 -0.003 0.000 0.814 5 A HN 0.073 nan 8.150 nan 0.000 0.444 6 D N 0.123 120.529 120.400 0.009 0.000 2.097 6 D HA -0.136 4.467 4.640 -0.061 0.000 0.195 6 D C 1.914 178.217 176.300 0.004 0.000 0.989 6 D CA 1.464 55.475 54.000 0.018 0.000 0.827 6 D CB -0.303 40.521 40.800 0.040 0.000 0.966 6 D HN 0.494 nan 8.370 nan 0.000 0.456 7 K N 0.203 120.605 120.400 0.004 0.000 2.057 7 K HA -0.079 4.204 4.320 -0.061 0.000 0.207 7 K C 2.211 178.793 176.600 -0.030 0.000 1.049 7 K CA 1.135 57.412 56.287 -0.016 0.000 0.931 7 K CB -0.308 32.193 32.500 0.001 0.000 0.714 7 K HN 0.070 nan 8.250 nan 0.000 0.440 8 T N 1.692 116.238 114.554 -0.013 0.000 2.684 8 T HA -0.115 4.198 4.350 -0.061 0.000 0.267 8 T C 1.658 176.354 174.700 -0.007 0.000 1.036 8 T CA 1.404 63.500 62.100 -0.008 0.000 1.148 8 T CB -0.242 68.624 68.868 -0.002 0.000 0.863 8 T HN 0.206 nan 8.240 nan 0.000 0.436 9 N N 0.751 119.446 118.700 -0.007 0.000 2.188 9 N HA -0.041 4.662 4.740 -0.061 0.000 0.184 9 N C 1.982 177.492 175.510 -0.000 0.000 1.018 9 N CA 0.670 53.721 53.050 0.001 0.000 0.858 9 N CB -0.608 37.879 38.487 -0.000 0.000 0.989 9 N HN 0.196 nan 8.380 nan 0.000 0.426 10 V N 1.817 121.702 119.914 -0.049 0.000 2.295 10 V HA -0.201 3.882 4.120 -0.061 0.000 0.246 10 V C 2.190 178.240 176.094 -0.073 0.000 1.049 10 V CA 1.528 63.745 62.300 -0.139 0.000 1.024 10 V CB -0.320 31.264 31.823 -0.397 0.000 0.648 10 V HN 0.304 nan 8.190 nan 0.000 0.447 11 K N 0.216 120.583 120.400 -0.055 0.000 2.057 11 K HA -0.118 4.166 4.320 -0.061 0.000 0.207 11 K C 2.300 178.934 176.600 0.057 0.000 1.049 11 K CA 1.462 57.755 56.287 0.009 0.000 0.931 11 K CB -0.419 32.081 32.500 -0.001 0.000 0.714 11 K HN 0.470 nan 8.250 nan 0.000 0.440 12 A N 1.616 124.459 122.820 0.038 0.000 1.902 12 A HA -0.108 4.176 4.320 -0.061 0.000 0.217 12 A C 2.383 180.009 177.584 0.069 0.000 1.181 12 A CA 1.833 53.897 52.037 0.045 0.000 0.623 12 A CB -0.643 18.375 19.000 0.031 0.000 0.818 12 A HN 0.331 nan 8.150 nan 0.000 0.443 13 A N -1.604 121.273 122.820 0.095 0.000 1.855 13 A HA -0.168 4.115 4.320 -0.061 0.000 0.215 13 A C 2.165 179.848 177.584 0.164 0.000 1.191 13 A CA 1.286 53.407 52.037 0.139 0.000 0.613 13 A CB -0.917 18.195 19.000 0.187 0.000 0.829 13 A HN 0.809 nan 8.150 nan 0.000 0.442 14 W N 0.713 122.002 121.300 -0.018 0.000 2.425 14 W HA -0.091 4.530 4.660 -0.066 0.000 0.277 14 W C 2.066 178.581 176.519 -0.007 0.000 1.231 14 W CA 1.152 58.489 57.345 -0.014 0.000 1.248 14 W CB -0.200 29.219 29.460 -0.068 0.000 1.117 14 W HN 0.421 nan 8.180 nan 0.000 0.568 15 G N 0.513 109.382 108.800 0.114 0.000 2.448 15 G HA2 -0.299 3.624 3.960 -0.061 0.000 0.219 15 G HA3 -0.299 3.624 3.960 -0.061 0.000 0.219 15 G C 1.420 176.302 174.900 -0.030 0.000 1.127 15 G CA 0.967 46.090 45.100 0.037 0.000 0.766 15 G HN 0.086 nan 8.290 nan 0.000 0.552 16 K N -0.020 120.361 120.400 -0.032 0.000 2.305 16 K HA 0.201 4.485 4.320 -0.061 0.000 0.199 16 K C 2.418 178.947 176.600 -0.118 0.000 1.047 16 K CA 0.204 56.463 56.287 -0.047 0.000 0.976 16 K CB -0.179 32.318 32.500 -0.005 0.000 0.765 16 K HN 0.144 nan 8.250 nan 0.000 0.474 17 V N -0.004 119.783 119.914 -0.211 0.000 2.358 17 V HA -0.062 4.022 4.120 -0.061 0.000 0.246 17 V C 1.588 177.458 176.094 -0.374 0.000 1.047 17 V CA 1.463 63.539 62.300 -0.372 0.000 1.035 17 V CB -1.149 30.225 31.823 -0.748 0.000 0.658 17 V HN 0.644 nan 8.190 nan 0.000 0.452 18 G N 0.250 108.871 108.800 -0.298 0.000 2.611 18 G HA2 -0.323 3.600 3.960 -0.061 0.000 0.301 18 G HA3 -0.323 3.600 3.960 -0.061 0.000 0.301 18 G C 0.966 175.757 174.900 -0.181 0.000 1.233 18 G CA 0.526 45.531 45.100 -0.159 0.000 0.993 18 G HN 1.206 nan 8.290 nan 0.000 0.553 19 A N -0.536 122.224 122.820 -0.100 0.000 2.235 19 A HA 0.263 4.546 4.320 -0.061 0.000 0.208 19 A C 1.545 178.906 177.584 -0.371 0.000 1.172 19 A CA 1.620 53.533 52.037 -0.206 0.000 0.786 19 A CB -0.525 18.351 19.000 -0.207 0.000 0.804 19 A HN 0.710 nan 8.150 nan 0.000 0.479 20 H N -1.182 117.581 119.070 -0.512 0.000 2.539 20 H HA 0.247 4.767 4.556 -0.060 0.000 0.269 20 H C 2.247 176.980 175.328 -0.991 0.000 0.980 20 H CA 0.394 55.975 56.048 -0.779 0.000 1.152 20 H CB 0.150 29.235 29.762 -1.129 0.000 1.407 20 H HN 0.567 nan 8.280 nan 0.000 0.564 21 A N 1.569 124.016 122.820 -0.623 0.000 1.869 21 A HA -0.225 4.058 4.320 -0.061 0.000 0.218 21 A C 2.736 180.190 177.584 -0.217 0.000 1.203 21 A CA 1.988 53.728 52.037 -0.495 0.000 0.638 21 A CB -1.381 17.465 19.000 -0.256 0.000 0.831 21 A HN 0.479 nan 8.150 nan 0.000 0.450 22 G N -0.808 107.906 108.800 -0.143 0.000 2.529 22 G HA2 -0.358 3.565 3.960 -0.061 0.000 0.219 22 G HA3 -0.358 3.565 3.960 -0.061 0.000 0.219 22 G C 1.516 176.386 174.900 -0.049 0.000 1.177 22 G CA 1.361 46.426 45.100 -0.059 0.000 0.773 22 G HN 0.728 nan 8.290 nan 0.000 0.573 23 E N -0.397 119.739 120.200 -0.107 0.000 2.085 23 E HA -0.161 4.152 4.350 -0.061 0.000 0.194 23 E C 2.190 178.877 176.600 0.145 0.000 0.994 23 E CA 0.934 57.327 56.400 -0.011 0.000 0.801 23 E CB -0.322 29.354 29.700 -0.040 0.000 0.743 23 E HN 0.754 nan 8.360 nan 0.000 0.453 24 Y N -0.127 120.102 120.300 -0.119 0.000 2.242 24 Y HA -0.127 4.386 4.550 -0.061 0.000 0.291 24 Y C 2.572 178.462 175.900 -0.017 0.000 1.137 24 Y CA 0.063 58.097 58.100 -0.110 0.000 1.181 24 Y CB -0.401 37.946 38.460 -0.188 0.000 0.989 24 Y HN 0.231 nan 8.280 nan 0.000 0.527 25 G N 0.722 109.623 108.800 0.170 0.000 2.553 25 G HA2 -0.382 3.541 3.960 -0.061 0.000 0.218 25 G HA3 -0.382 3.541 3.960 -0.061 0.000 0.218 25 G C 1.863 176.798 174.900 0.059 0.000 1.195 25 G CA 1.452 46.617 45.100 0.109 0.000 0.779 25 G HN 0.460 nan 8.290 nan 0.000 0.577 26 A N 0.430 123.284 122.820 0.058 0.000 1.933 26 A HA -0.051 4.232 4.320 -0.061 0.000 0.218 26 A C 2.200 179.816 177.584 0.054 0.000 1.175 26 A CA 2.139 54.209 52.037 0.054 0.000 0.628 26 A CB -0.495 18.535 19.000 0.051 0.000 0.814 26 A HN 0.562 nan 8.150 nan 0.000 0.444 27 E N -0.081 120.163 120.200 0.073 0.000 2.077 27 E HA -0.124 4.189 4.350 -0.061 0.000 0.193 27 E C 2.125 178.736 176.600 0.018 0.000 0.989 27 E CA 1.069 57.511 56.400 0.070 0.000 0.800 27 E CB -0.286 29.473 29.700 0.099 0.000 0.746 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 1.024 123.852 122.820 0.013 0.000 1.908 28 A HA -0.166 4.117 4.320 -0.061 0.000 0.218 28 A C 2.202 179.723 177.584 -0.105 0.000 1.181 28 A CA 1.245 53.266 52.037 -0.027 0.000 0.627 28 A CB -0.651 18.359 19.000 0.017 0.000 0.818 28 A HN 0.323 nan 8.150 nan 0.000 0.445 29 L N -1.041 120.099 121.223 -0.137 0.000 2.027 29 L HA -0.198 4.106 4.340 -0.061 0.000 0.206 29 L C 2.682 179.271 176.870 -0.468 0.000 1.074 29 L CA 1.824 56.440 54.840 -0.373 0.000 0.745 29 L CB -0.522 41.418 42.059 -0.199 0.000 0.898 29 L HN 0.582 nan 8.230 nan 0.000 0.433 30 E N 0.362 120.515 120.200 -0.079 0.000 2.070 30 E HA -0.272 4.041 4.350 -0.061 0.000 0.197 30 E C 2.358 178.960 176.600 0.003 0.000 1.004 30 E CA 1.371 57.817 56.400 0.076 0.000 0.805 30 E CB 0.068 29.857 29.700 0.148 0.000 0.744 30 E HN 0.341 nan 8.360 nan 0.000 0.451 31 R N -0.081 120.390 120.500 -0.049 0.000 2.091 31 R HA -0.159 4.145 4.340 -0.061 0.000 0.238 31 R C 2.566 178.822 176.300 -0.074 0.000 1.136 31 R CA 1.786 57.848 56.100 -0.063 0.000 0.959 31 R CB -0.371 29.884 30.300 -0.074 0.000 0.856 31 R HN 0.366 nan 8.270 nan 0.000 0.437 32 M N 0.067 119.602 119.600 -0.107 0.000 2.132 32 M HA -0.151 4.292 4.480 -0.061 0.000 0.263 32 M C 1.404 177.720 176.300 0.027 0.000 1.065 32 M CA 1.764 57.057 55.300 -0.012 0.000 1.122 32 M CB -0.015 32.480 32.600 -0.174 0.000 1.365 32 M HN 0.004 nan 8.290 nan 0.000 0.411 33 F N 0.628 120.629 119.950 0.084 0.000 2.171 33 F HA -0.135 4.357 4.527 -0.058 0.000 0.300 33 F C 2.048 177.871 175.800 0.037 0.000 1.090 33 F CA 1.132 59.172 58.000 0.066 0.000 1.293 33 F CB -1.080 37.931 39.000 0.019 0.000 1.013 33 F HN 0.143 nan 8.300 nan 0.000 0.486 34 L N -1.364 119.955 121.223 0.161 0.000 2.072 34 L HA -0.136 4.167 4.340 -0.061 0.000 0.205 34 L C 2.382 179.217 176.870 -0.059 0.000 1.079 34 L CA 1.154 56.023 54.840 0.049 0.000 0.752 34 L CB -0.708 41.357 42.059 0.010 0.000 0.906 34 L HN -0.005 nan 8.230 nan 0.000 0.436 35 S N -1.099 114.476 115.700 -0.209 0.000 2.436 35 S HA 0.083 4.516 4.470 -0.061 0.000 0.228 35 S C 0.419 174.632 174.600 -0.645 0.000 1.014 35 S CA 0.691 58.555 58.200 -0.559 0.000 0.950 35 S CB 0.078 62.688 63.200 -0.983 0.000 0.784 35 S HN 0.224 nan 8.310 nan 0.000 0.504 36 F N 0.374 120.380 119.950 0.093 0.000 2.710 36 F HA 0.350 4.839 4.527 -0.063 0.000 0.345 36 F C -2.355 173.529 175.800 0.140 0.000 1.362 36 F CA -1.910 56.150 58.000 0.100 0.000 1.175 36 F CB 1.418 40.473 39.000 0.093 0.000 1.561 36 F HN -0.060 nan 8.300 nan 0.000 0.593 37 P HA -0.204 nan 4.420 nan 0.000 0.218 37 P C 1.853 179.278 177.300 0.209 0.000 1.146 37 P CA 1.826 65.045 63.100 0.200 0.000 0.813 37 P CB -0.078 31.695 31.700 0.121 0.000 0.778 38 T N -3.676 111.003 114.554 0.208 0.000 2.849 38 T HA -0.186 4.128 4.350 -0.061 0.000 0.270 38 T C 1.722 176.556 174.700 0.222 0.000 1.066 38 T CA 1.963 64.163 62.100 0.167 0.000 1.130 38 T CB -1.855 67.097 68.868 0.140 0.000 0.864 38 T HN 0.245 nan 8.240 nan 0.000 0.481 39 T N 0.104 114.866 114.554 0.346 0.000 2.929 39 T HA 0.009 4.323 4.350 -0.061 0.000 0.271 39 T C 1.769 176.842 174.700 0.623 0.000 1.085 39 T CA 0.756 63.161 62.100 0.509 0.000 1.125 39 T CB -0.519 68.623 68.868 0.455 0.000 0.874 39 T HN 0.473 nan 8.240 nan 0.000 0.494 40 K N 1.288 121.946 120.400 0.429 0.000 2.442 40 K HA -0.034 4.249 4.320 -0.061 0.000 0.198 40 K C 2.517 179.203 176.600 0.143 0.000 1.042 40 K CA 1.407 57.836 56.287 0.236 0.000 0.958 40 K CB -0.383 32.139 32.500 0.037 0.000 0.766 40 K HN 0.695 nan 8.250 nan 0.000 0.474 41 T N -1.864 112.709 114.554 0.032 0.000 3.007 41 T HA -0.144 4.169 4.350 -0.061 0.000 0.270 41 T C 1.365 175.872 174.700 -0.322 0.000 1.107 41 T CA 0.851 62.836 62.100 -0.192 0.000 1.118 41 T CB -0.270 68.392 68.868 -0.343 0.000 0.889 41 T HN 0.179 nan 8.240 nan 0.000 0.506 42 Y N -0.047 120.245 120.300 -0.014 0.000 2.466 42 Y HA 0.448 4.962 4.550 -0.061 0.000 0.272 42 Y C 0.325 175.862 175.900 -0.604 0.000 1.169 42 Y CA -1.083 56.834 58.100 -0.305 0.000 1.285 42 Y CB 0.100 38.312 38.460 -0.414 0.000 1.078 42 Y HN 0.252 nan 8.280 nan 0.000 0.523 43 F N 0.191 120.109 119.950 -0.053 0.000 2.623 43 F HA 0.335 4.825 4.527 -0.062 0.000 0.361 43 F C -1.873 173.776 175.800 -0.251 0.000 1.469 43 F CA -1.889 55.872 58.000 -0.397 0.000 1.126 43 F CB 0.757 39.351 39.000 -0.678 0.000 1.221 43 F HN -0.130 nan 8.300 nan 0.000 0.536 44 P HA -0.157 nan 4.420 nan 0.000 0.225 44 P C 1.207 178.627 177.300 0.199 0.000 1.156 44 P CA 1.507 64.684 63.100 0.128 0.000 0.787 44 P CB -0.089 31.664 31.700 0.088 0.000 0.802 45 H N -2.007 117.110 119.070 0.077 0.000 2.535 45 H HA 0.176 4.695 4.556 -0.061 0.000 0.273 45 H C 0.640 176.165 175.328 0.328 0.000 0.983 45 H CA -0.490 55.660 56.048 0.169 0.000 1.238 45 H CB -1.300 28.568 29.762 0.177 0.000 1.412 45 H HN 0.136 nan 8.280 nan 0.000 0.562 46 F N 2.095 121.846 119.950 -0.331 0.000 2.384 46 F HA 0.124 4.614 4.527 -0.061 0.000 0.338 46 F C 0.843 176.553 175.800 -0.150 0.000 1.103 46 F CA -1.233 56.622 58.000 -0.241 0.000 1.157 46 F CB 1.084 39.911 39.000 -0.287 0.000 1.167 46 F HN -0.009 nan 8.300 nan 0.000 0.529 47 D N 3.983 124.396 120.400 0.021 0.000 2.371 47 D HA 0.099 4.702 4.640 -0.061 0.000 0.256 47 D C 0.180 176.458 176.300 -0.037 0.000 1.193 47 D CA 0.264 54.253 54.000 -0.019 0.000 0.881 47 D CB 0.884 41.660 40.800 -0.041 0.000 1.143 47 D HN 0.473 nan 8.370 nan 0.000 0.473 48 L N 2.745 123.926 121.223 -0.070 0.000 2.769 48 L HA 0.096 4.400 4.340 -0.061 0.000 0.240 48 L C 0.899 177.752 176.870 -0.029 0.000 1.163 48 L CA -0.334 54.428 54.840 -0.129 0.000 0.962 48 L CB -0.062 41.779 42.059 -0.364 0.000 1.258 48 L HN 0.275 nan 8.230 nan 0.000 0.513 49 S N -1.896 113.801 115.700 -0.004 0.000 2.584 49 S HA 0.060 4.494 4.470 -0.061 0.000 0.270 49 S C 0.064 174.708 174.600 0.074 0.000 1.346 49 S CA -0.520 57.704 58.200 0.040 0.000 1.018 49 S CB 0.574 63.791 63.200 0.027 0.000 0.899 49 S HN 0.291 nan 8.310 nan 0.000 0.542 50 H N 0.691 119.774 119.070 0.022 0.000 3.094 50 H HA 0.354 4.873 4.556 -0.062 0.000 0.320 50 H C 1.563 176.902 175.328 0.019 0.000 1.000 50 H CA 1.728 57.793 56.048 0.028 0.000 1.413 50 H CB -0.301 29.474 29.762 0.021 0.000 1.405 50 H HN 1.130 nan 8.280 nan 0.000 0.586 51 G N 2.798 111.281 108.800 -0.528 0.000 2.213 51 G HA2 -0.308 3.616 3.960 -0.061 0.000 0.236 51 G HA3 -0.308 3.616 3.960 -0.061 0.000 0.236 51 G C 0.505 175.300 174.900 -0.174 0.000 0.991 51 G CA 0.308 45.174 45.100 -0.390 0.000 0.629 51 G HN 0.939 nan 8.290 nan 0.000 0.517 52 S N 0.835 116.466 115.700 -0.114 0.000 2.575 52 S HA 0.453 4.886 4.470 -0.061 0.000 0.295 52 S C 1.866 176.410 174.600 -0.093 0.000 1.267 52 S CA 0.818 58.966 58.200 -0.086 0.000 1.074 52 S CB 0.855 64.016 63.200 -0.065 0.000 0.829 52 S HN 1.702 nan 8.310 nan 0.000 0.497 53 A N 4.788 127.547 122.820 -0.101 0.000 2.015 53 A HA -0.075 4.208 4.320 -0.061 0.000 0.219 53 A C 2.125 179.629 177.584 -0.132 0.000 1.163 53 A CA 1.360 53.339 52.037 -0.096 0.000 0.646 53 A CB -0.480 18.469 19.000 -0.084 0.000 0.806 53 A HN 0.952 nan 8.150 nan 0.000 0.448 54 Q N -0.516 119.144 119.800 -0.233 0.000 2.084 54 Q HA -0.118 4.186 4.340 -0.061 0.000 0.202 54 Q C 2.097 177.936 176.000 -0.269 0.000 0.978 54 Q CA 1.702 57.222 55.803 -0.472 0.000 0.844 54 Q CB -0.298 27.897 28.738 -0.906 0.000 0.898 54 Q HN 0.518 nan 8.270 nan 0.000 0.426 55 V N 1.080 120.951 119.914 -0.072 0.000 2.379 55 V HA -0.240 3.844 4.120 -0.061 0.000 0.245 55 V C 1.981 178.147 176.094 0.121 0.000 1.044 55 V CA 1.716 64.108 62.300 0.153 0.000 1.036 55 V CB -0.401 31.520 31.823 0.162 0.000 0.664 55 V HN 0.272 nan 8.190 nan 0.000 0.453 56 K N 0.437 120.856 120.400 0.032 0.000 2.057 56 K HA -0.110 4.173 4.320 -0.061 0.000 0.207 56 K C 2.238 178.862 176.600 0.040 0.000 1.049 56 K CA 1.569 57.868 56.287 0.021 0.000 0.931 56 K CB -0.633 31.855 32.500 -0.020 0.000 0.714 56 K HN 0.546 nan 8.250 nan 0.000 0.440 57 G N 0.098 108.919 108.800 0.035 0.000 2.403 57 G HA2 -0.273 3.650 3.960 -0.061 0.000 0.216 57 G HA3 -0.273 3.650 3.960 -0.061 0.000 0.216 57 G C 1.308 176.299 174.900 0.152 0.000 1.154 57 G CA 0.901 46.037 45.100 0.059 0.000 0.784 57 G HN 0.329 nan 8.290 nan 0.000 0.538 58 H N 0.908 120.054 119.070 0.126 0.000 2.423 58 H HA 0.033 4.553 4.556 -0.061 0.000 0.297 58 H C 2.569 178.011 175.328 0.189 0.000 1.075 58 H CA 1.631 57.827 56.048 0.246 0.000 1.342 58 H CB -0.465 29.582 29.762 0.475 0.000 1.395 58 H HN 0.217 nan 8.280 nan 0.000 0.530 59 G N 0.145 108.969 108.800 0.041 0.000 2.408 59 G HA2 -0.240 3.683 3.960 -0.061 0.000 0.217 59 G HA3 -0.240 3.683 3.960 -0.061 0.000 0.217 59 G C 1.755 176.655 174.900 -0.000 0.000 1.150 59 G CA 0.546 45.632 45.100 -0.024 0.000 0.776 59 G HN 0.389 nan 8.290 nan 0.000 0.542 60 K N 0.384 120.800 120.400 0.027 0.000 2.032 60 K HA -0.106 4.177 4.320 -0.061 0.000 0.209 60 K C 2.548 179.177 176.600 0.048 0.000 1.048 60 K CA 1.494 57.801 56.287 0.034 0.000 0.927 60 K CB -0.110 32.408 32.500 0.030 0.000 0.712 60 K HN 0.195 nan 8.250 nan 0.000 0.441 61 K N -0.059 120.372 120.400 0.052 0.000 2.097 61 K HA -0.108 4.175 4.320 -0.061 0.000 0.206 61 K C 1.971 178.600 176.600 0.047 0.000 1.049 61 K CA 1.283 57.612 56.287 0.071 0.000 0.933 61 K CB -0.028 32.553 32.500 0.135 0.000 0.717 61 K HN -0.034 nan 8.250 nan 0.000 0.442 62 V N 1.355 121.249 119.914 -0.034 0.000 2.295 62 V HA -0.271 3.813 4.120 -0.061 0.000 0.246 62 V C 2.340 178.480 176.094 0.076 0.000 1.049 62 V CA 2.113 64.403 62.300 -0.017 0.000 1.024 62 V CB -0.701 31.049 31.823 -0.121 0.000 0.648 62 V HN 0.379 nan 8.190 nan 0.000 0.447 63 A N -0.068 122.826 122.820 0.122 0.000 1.902 63 A HA -0.254 4.030 4.320 -0.061 0.000 0.217 63 A C 1.965 179.717 177.584 0.282 0.000 1.181 63 A CA 2.046 54.249 52.037 0.276 0.000 0.623 63 A CB -0.671 18.463 19.000 0.223 0.000 0.818 63 A HN 0.546 nan 8.150 nan 0.000 0.443 64 D N 0.195 120.695 120.400 0.166 0.000 2.123 64 D HA -0.074 4.530 4.640 -0.061 0.000 0.196 64 D C 2.214 178.570 176.300 0.094 0.000 0.992 64 D CA 1.527 55.608 54.000 0.136 0.000 0.833 64 D CB -0.479 40.377 40.800 0.092 0.000 0.954 64 D HN 0.434 nan 8.370 nan 0.000 0.455 65 A N 0.689 123.549 122.820 0.068 0.000 1.883 65 A HA -0.141 4.143 4.320 -0.061 0.000 0.217 65 A C 2.379 179.953 177.584 -0.018 0.000 1.186 65 A CA 1.006 53.058 52.037 0.024 0.000 0.624 65 A CB -0.849 18.170 19.000 0.031 0.000 0.822 65 A HN 0.225 nan 8.150 nan 0.000 0.444 66 L N -0.666 120.538 121.223 -0.032 0.000 2.131 66 L HA -0.170 4.133 4.340 -0.061 0.000 0.210 66 L C 2.776 179.458 176.870 -0.314 0.000 1.092 66 L CA 1.651 56.376 54.840 -0.192 0.000 0.759 66 L CB -0.919 40.938 42.059 -0.338 0.000 0.903 66 L HN 0.370 nan 8.230 nan 0.000 0.435 67 T N -0.623 113.890 114.554 -0.067 0.000 2.652 67 T HA -0.223 4.091 4.350 -0.061 0.000 0.267 67 T C 1.688 176.407 174.700 0.032 0.000 1.039 67 T CA 1.884 64.024 62.100 0.068 0.000 1.153 67 T CB -0.384 68.683 68.868 0.331 0.000 0.863 67 T HN 0.296 nan 8.240 nan 0.000 0.428 68 N N 1.349 120.059 118.700 0.017 0.000 2.094 68 N HA -0.121 4.582 4.740 -0.061 0.000 0.191 68 N C 1.829 177.310 175.510 -0.048 0.000 1.023 68 N CA 1.631 54.649 53.050 -0.052 0.000 0.857 68 N CB -0.430 37.973 38.487 -0.139 0.000 1.013 68 N HN 0.393 nan 8.380 nan 0.000 0.426 69 A N -0.299 122.504 122.820 -0.027 0.000 1.898 69 A HA -0.043 4.241 4.320 -0.061 0.000 0.216 69 A C 2.411 180.076 177.584 0.134 0.000 1.181 69 A CA 1.527 53.598 52.037 0.056 0.000 0.620 69 A CB -0.794 18.250 19.000 0.073 0.000 0.819 69 A HN 0.177 nan 8.150 nan 0.000 0.442 70 V N -0.039 119.878 119.914 0.005 0.000 2.343 70 V HA -0.245 3.838 4.120 -0.061 0.000 0.247 70 V C 3.022 179.144 176.094 0.046 0.000 1.051 70 V CA 1.905 64.141 62.300 -0.106 0.000 1.036 70 V CB -1.255 30.389 31.823 -0.299 0.000 0.654 70 V HN 0.596 nan 8.190 nan 0.000 0.451 71 A N -0.716 122.196 122.820 0.153 0.000 2.019 71 A HA -0.172 4.112 4.320 -0.061 0.000 0.219 71 A C 1.319 179.014 177.584 0.186 0.000 1.164 71 A CA 1.567 53.733 52.037 0.216 0.000 0.644 71 A CB -0.508 18.698 19.000 0.343 0.000 0.805 71 A HN 0.743 nan 8.150 nan 0.000 0.449 72 H N -1.165 117.915 119.070 0.016 0.000 2.500 72 H HA 0.337 4.856 4.556 -0.062 0.000 0.243 72 H C 1.112 176.459 175.328 0.031 0.000 1.318 72 H CA -0.085 55.975 56.048 0.021 0.000 1.077 72 H CB -0.182 29.592 29.762 0.021 0.000 1.748 72 H HN 0.147 nan 8.280 nan 0.000 0.556 73 V N -2.085 117.904 119.914 0.124 0.000 2.594 73 V HA -0.159 3.924 4.120 -0.061 0.000 0.253 73 V C 1.347 177.494 176.094 0.089 0.000 1.069 73 V CA 1.510 63.879 62.300 0.114 0.000 1.082 73 V CB 0.118 31.982 31.823 0.069 0.000 0.680 73 V HN 0.360 nan 8.190 nan 0.000 0.469 74 D N -0.006 120.432 120.400 0.064 0.000 2.347 74 D HA 0.031 4.634 4.640 -0.061 0.000 0.213 74 D C 0.587 176.915 176.300 0.046 0.000 0.985 74 D CA 1.034 55.060 54.000 0.043 0.000 0.879 74 D CB 0.238 41.052 40.800 0.023 0.000 0.919 74 D HN 0.531 nan 8.370 nan 0.000 0.526 75 D N -0.011 120.430 120.400 0.069 0.000 2.846 75 D HA 0.147 4.750 4.640 -0.061 0.000 0.279 75 D C 0.983 177.323 176.300 0.067 0.000 1.222 75 D CA -0.164 53.872 54.000 0.060 0.000 0.769 75 D CB 0.116 40.953 40.800 0.063 0.000 1.299 75 D HN -0.141 nan 8.370 nan 0.000 0.537 76 M N 0.294 119.921 119.600 0.045 0.000 2.254 76 M HA 0.014 4.458 4.480 -0.061 0.000 0.265 76 M C -0.924 175.366 176.300 -0.017 0.000 1.066 76 M CA 1.164 56.476 55.300 0.019 0.000 1.123 76 M CB -0.568 32.032 32.600 0.001 0.000 1.388 76 M HN 0.103 nan 8.290 nan 0.000 0.425 77 P HA -0.118 nan 4.420 nan 0.000 0.220 77 P C 0.846 178.138 177.300 -0.013 0.000 1.148 77 P CA 1.161 64.245 63.100 -0.026 0.000 0.803 77 P CB -0.175 31.513 31.700 -0.021 0.000 0.782 78 N N 0.139 118.842 118.700 0.004 0.000 2.083 78 N HA -0.099 4.605 4.740 -0.061 0.000 0.190 78 N C 1.725 177.228 175.510 -0.011 0.000 1.047 78 N CA 1.664 54.721 53.050 0.012 0.000 0.845 78 N CB -1.060 37.451 38.487 0.040 0.000 1.025 78 N HN -0.102 nan 8.380 nan 0.000 0.428 79 A N 0.842 123.643 122.820 -0.031 0.000 1.940 79 A HA -0.143 4.140 4.320 -0.061 0.000 0.221 79 A C 2.177 179.701 177.584 -0.102 0.000 1.190 79 A CA 1.466 53.418 52.037 -0.142 0.000 0.647 79 A CB -0.827 18.043 19.000 -0.217 0.000 0.821 79 A HN 0.419 nan 8.150 nan 0.000 0.457 80 L N -0.661 120.524 121.223 -0.063 0.000 2.667 80 L HA 0.062 4.365 4.340 -0.061 0.000 0.232 80 L C 2.412 179.268 176.870 -0.022 0.000 1.138 80 L CA 0.565 55.376 54.840 -0.050 0.000 0.921 80 L CB 0.024 42.041 42.059 -0.070 0.000 1.180 80 L HN 0.523 nan 8.230 nan 0.000 0.487 81 S N 1.089 116.780 115.700 -0.015 0.000 2.353 81 S HA -0.249 4.184 4.470 -0.061 0.000 0.222 81 S C 2.280 176.892 174.600 0.020 0.000 1.035 81 S CA 1.597 59.798 58.200 0.002 0.000 1.025 81 S CB -0.021 63.183 63.200 0.008 0.000 0.902 81 S HN 0.438 nan 8.310 nan 0.000 0.440 82 A N 1.279 124.113 122.820 0.022 0.000 1.927 82 A HA -0.106 4.177 4.320 -0.061 0.000 0.220 82 A C 2.258 179.876 177.584 0.056 0.000 1.185 82 A CA 1.970 54.030 52.037 0.038 0.000 0.639 82 A CB -1.057 17.963 19.000 0.033 0.000 0.820 82 A HN 0.602 nan 8.150 nan 0.000 0.451 83 L N 0.548 121.808 121.223 0.062 0.000 2.156 83 L HA -0.093 4.211 4.340 -0.061 0.000 0.208 83 L C 2.773 179.742 176.870 0.165 0.000 1.095 83 L CA 2.349 57.262 54.840 0.122 0.000 0.770 83 L CB -0.440 41.688 42.059 0.115 0.000 0.914 83 L HN 0.510 nan 8.230 nan 0.000 0.439 84 S N -1.756 113.988 115.700 0.073 0.000 2.382 84 S HA -0.178 4.256 4.470 -0.061 0.000 0.228 84 S C 1.735 176.340 174.600 0.009 0.000 1.027 84 S CA 1.048 59.281 58.200 0.055 0.000 0.991 84 S CB -0.650 62.541 63.200 -0.015 0.000 0.823 84 S HN 0.426 nan 8.310 nan 0.000 0.469 85 D N 1.567 121.958 120.400 -0.014 0.000 2.123 85 D HA -0.052 4.551 4.640 -0.061 0.000 0.196 85 D C 1.849 178.109 176.300 -0.066 0.000 0.992 85 D CA 0.855 54.809 54.000 -0.077 0.000 0.833 85 D CB -0.482 40.376 40.800 0.095 0.000 0.954 85 D HN 0.312 nan 8.370 nan 0.000 0.455 86 L N 0.293 121.532 121.223 0.026 0.000 2.017 86 L HA -0.185 4.118 4.340 -0.061 0.000 0.208 86 L C 2.050 178.860 176.870 -0.100 0.000 1.073 86 L CA 1.915 56.744 54.840 -0.018 0.000 0.745 86 L CB -0.472 41.583 42.059 -0.008 0.000 0.894 86 L HN 0.074 nan 8.230 nan 0.000 0.432 87 H N -1.076 117.996 119.070 0.003 0.000 2.363 87 H HA 0.079 4.599 4.556 -0.059 0.000 0.301 87 H C 2.147 177.341 175.328 -0.224 0.000 1.074 87 H CA 1.294 57.366 56.048 0.040 0.000 1.354 87 H CB -0.440 29.497 29.762 0.292 0.000 1.397 87 H HN 0.462 nan 8.280 nan 0.000 0.516 88 A N 0.588 123.258 122.820 -0.250 0.000 1.877 88 A HA -0.187 4.096 4.320 -0.061 0.000 0.216 88 A C 1.447 178.671 177.584 -0.600 0.000 1.186 88 A CA 1.811 53.379 52.037 -0.780 0.000 0.620 88 A CB -0.312 18.294 19.000 -0.658 0.000 0.822 88 A HN 0.475 nan 8.150 nan 0.000 0.443 89 H N -2.289 116.677 119.070 -0.174 0.000 2.592 89 H HA 0.225 4.744 4.556 -0.060 0.000 0.265 89 H C 1.597 176.852 175.328 -0.122 0.000 0.955 89 H CA 1.008 56.976 56.048 -0.134 0.000 1.175 89 H CB 0.519 30.234 29.762 -0.078 0.000 1.433 89 H HN 0.340 nan 8.280 nan 0.000 0.537 90 K N 0.586 120.955 120.400 -0.052 0.000 2.524 90 K HA 0.191 4.475 4.320 -0.061 0.000 0.210 90 K C 2.002 178.537 176.600 -0.108 0.000 1.340 90 K CA 0.055 56.301 56.287 -0.069 0.000 0.880 90 K CB 0.055 32.514 32.500 -0.068 0.000 1.616 90 K HN 0.104 nan 8.250 nan 0.000 0.457 91 L N 0.949 122.076 121.223 -0.160 0.000 2.056 91 L HA 0.078 4.381 4.340 -0.061 0.000 0.207 91 L C 0.601 177.423 176.870 -0.080 0.000 1.078 91 L CA 0.789 55.532 54.840 -0.162 0.000 0.749 91 L CB -0.288 41.593 42.059 -0.297 0.000 0.901 91 L HN 0.264 nan 8.230 nan 0.000 0.433 92 R N -0.596 119.847 120.500 -0.095 0.000 3.525 92 R HA -0.134 4.169 4.340 -0.061 0.000 0.276 92 R C -0.555 175.810 176.300 0.109 0.000 1.116 92 R CA -0.134 55.926 56.100 -0.066 0.000 0.745 92 R CB -2.135 28.133 30.300 -0.054 0.000 1.185 92 R HN 0.105 nan 8.270 nan 0.000 0.454 93 V N 1.430 121.387 119.914 0.072 0.000 2.521 93 V HA -0.015 4.068 4.120 -0.061 0.000 0.286 93 V C 1.195 177.395 176.094 0.177 0.000 1.034 93 V CA -0.017 62.136 62.300 -0.244 0.000 1.045 93 V CB 1.137 32.676 31.823 -0.474 0.000 0.974 93 V HN 0.178 nan 8.190 nan 0.000 0.480 94 D N 6.722 127.236 120.400 0.190 0.000 2.488 94 D HA 0.018 4.621 4.640 -0.061 0.000 0.238 94 D C -1.532 174.888 176.300 0.199 0.000 1.138 94 D CA -1.126 53.023 54.000 0.248 0.000 0.873 94 D CB 1.802 42.742 40.800 0.232 0.000 1.183 94 D HN 0.261 nan 8.370 nan 0.000 0.458 95 P HA -0.180 nan 4.420 nan 0.000 0.218 95 P C 1.448 178.840 177.300 0.153 0.000 1.146 95 P CA 0.470 63.611 63.100 0.069 0.000 0.820 95 P CB 0.212 31.812 31.700 -0.167 0.000 0.778 96 V N -0.467 119.497 119.914 0.083 0.000 2.720 96 V HA -0.241 3.842 4.120 -0.061 0.000 0.256 96 V C 1.475 177.577 176.094 0.013 0.000 1.082 96 V CA 2.060 64.382 62.300 0.037 0.000 1.101 96 V CB -1.200 30.635 31.823 0.019 0.000 0.693 96 V HN 0.122 nan 8.190 nan 0.000 0.479 97 N N -0.380 118.323 118.700 0.006 0.000 2.396 97 N HA -0.030 4.673 4.740 -0.061 0.000 0.180 97 N C 1.452 176.848 175.510 -0.190 0.000 1.028 97 N CA 1.344 54.327 53.050 -0.113 0.000 0.893 97 N CB -0.270 38.107 38.487 -0.183 0.000 0.967 97 N HN 0.576 nan 8.380 nan 0.000 0.440 98 F N 1.330 121.213 119.950 -0.113 0.000 2.234 98 F HA -0.041 4.449 4.527 -0.063 0.000 0.299 98 F C 2.013 177.754 175.800 -0.099 0.000 1.087 98 F CA 0.860 58.788 58.000 -0.119 0.000 1.340 98 F CB -0.093 38.807 39.000 -0.167 0.000 1.031 98 F HN -0.056 nan 8.300 nan 0.000 0.500 99 K N 0.285 120.721 120.400 0.060 0.000 2.209 99 K HA -0.108 4.175 4.320 -0.061 0.000 0.204 99 K C 1.895 178.470 176.600 -0.042 0.000 1.048 99 K CA 1.006 57.293 56.287 -0.000 0.000 0.940 99 K CB -0.231 32.242 32.500 -0.046 0.000 0.729 99 K HN 0.337 nan 8.250 nan 0.000 0.451 100 L N 0.177 121.319 121.223 -0.136 0.000 2.049 100 L HA -0.125 4.179 4.340 -0.061 0.000 0.203 100 L C 2.338 179.207 176.870 -0.002 0.000 1.074 100 L CA 0.350 55.029 54.840 -0.267 0.000 0.749 100 L CB -0.497 41.270 42.059 -0.487 0.000 0.907 100 L HN 0.122 nan 8.230 nan 0.000 0.439 101 L N 0.015 121.221 121.223 -0.029 0.000 2.013 101 L HA -0.236 4.067 4.340 -0.061 0.000 0.212 101 L C 2.637 179.538 176.870 0.050 0.000 1.073 101 L CA 1.930 56.767 54.840 -0.005 0.000 0.753 101 L CB -0.666 41.351 42.059 -0.070 0.000 0.890 101 L HN 0.121 nan 8.230 nan 0.000 0.432 102 S N -1.330 114.410 115.700 0.066 0.000 2.365 102 S HA -0.324 4.109 4.470 -0.061 0.000 0.225 102 S C 1.950 176.640 174.600 0.150 0.000 1.039 102 S CA 1.610 59.869 58.200 0.099 0.000 1.033 102 S CB -0.759 62.493 63.200 0.087 0.000 0.887 102 S HN 0.793 nan 8.310 nan 0.000 0.447 103 H N 0.580 119.695 119.070 0.074 0.000 2.321 103 H HA -0.064 4.452 4.556 -0.065 0.000 0.300 103 H C 2.163 177.558 175.328 0.113 0.000 1.087 103 H CA 1.732 57.848 56.048 0.112 0.000 1.319 103 H CB -0.837 29.007 29.762 0.137 0.000 1.379 103 H HN 0.380 nan 8.280 nan 0.000 0.501 104 C N 0.054 119.374 119.300 0.032 0.000 2.425 104 C HA -0.043 4.381 4.460 -0.061 0.000 0.277 104 C C 2.981 177.928 174.990 -0.071 0.000 1.280 104 C CA 0.779 59.755 59.018 -0.070 0.000 1.744 104 C CB -1.154 26.619 27.740 0.054 0.000 1.989 104 C HN 0.554 nan 8.230 nan 0.000 0.491 105 L N 0.074 121.302 121.223 0.009 0.000 2.046 105 L HA -0.178 4.126 4.340 -0.061 0.000 0.208 105 L C 2.589 179.479 176.870 0.033 0.000 1.077 105 L CA 1.395 56.274 54.840 0.064 0.000 0.747 105 L CB -0.551 41.593 42.059 0.142 0.000 0.896 105 L HN 0.373 nan 8.230 nan 0.000 0.432 106 L N -1.053 120.182 121.223 0.021 0.000 2.046 106 L HA -0.212 4.092 4.340 -0.061 0.000 0.208 106 L C 2.516 179.225 176.870 -0.269 0.000 1.077 106 L CA 0.979 55.815 54.840 -0.006 0.000 0.747 106 L CB -0.399 41.716 42.059 0.093 0.000 0.896 106 L HN 0.090 nan 8.230 nan 0.000 0.432 107 V N -0.555 119.173 119.914 -0.310 0.000 2.343 107 V HA -0.284 3.800 4.120 -0.061 0.000 0.247 107 V C 2.537 178.426 176.094 -0.343 0.000 1.051 107 V CA 2.308 64.388 62.300 -0.368 0.000 1.036 107 V CB -0.726 30.875 31.823 -0.369 0.000 0.654 107 V HN 0.498 nan 8.190 nan 0.000 0.451 108 T N 0.615 115.024 114.554 -0.242 0.000 2.708 108 T HA -0.171 4.142 4.350 -0.061 0.000 0.266 108 T C 1.896 176.432 174.700 -0.275 0.000 1.037 108 T CA 1.721 63.700 62.100 -0.202 0.000 1.146 108 T CB -0.360 68.452 68.868 -0.093 0.000 0.865 108 T HN 0.289 nan 8.240 nan 0.000 0.435 109 L N 1.020 122.091 121.223 -0.254 0.000 2.012 109 L HA -0.126 4.178 4.340 -0.061 0.000 0.210 109 L C 3.050 179.589 176.870 -0.551 0.000 1.073 109 L CA 1.475 56.156 54.840 -0.264 0.000 0.748 109 L CB -0.790 41.242 42.059 -0.043 0.000 0.891 109 L HN 0.232 nan 8.230 nan 0.000 0.431 110 A N -0.056 122.127 122.820 -1.062 0.000 1.917 110 A HA -0.244 4.040 4.320 -0.061 0.000 0.219 110 A C 2.445 179.683 177.584 -0.577 0.000 1.182 110 A CA 2.035 53.310 52.037 -1.270 0.000 0.633 110 A CB -0.867 17.381 19.000 -1.253 0.000 0.819 110 A HN 0.432 nan 8.150 nan 0.000 0.448 111 A N -2.437 120.085 122.820 -0.497 0.000 2.119 111 A HA -0.049 4.235 4.320 -0.061 0.000 0.217 111 A C 1.772 179.011 177.584 -0.576 0.000 1.153 111 A CA 1.240 52.992 52.037 -0.475 0.000 0.692 111 A CB -0.513 18.192 19.000 -0.492 0.000 0.799 111 A HN 0.678 nan 8.150 nan 0.000 0.458 112 H N -1.765 117.076 119.070 -0.381 0.000 2.986 112 H HA 0.343 4.862 4.556 -0.062 0.000 0.267 112 H C -0.322 174.886 175.328 -0.201 0.000 1.072 112 H CA 0.095 55.938 56.048 -0.341 0.000 1.202 112 H CB 0.537 29.908 29.762 -0.653 0.000 1.535 112 H HN 0.279 nan 8.280 nan 0.000 0.522 113 L N 3.021 124.191 121.223 -0.088 0.000 2.679 113 L HA 0.208 4.511 4.340 -0.061 0.000 0.238 113 L C -1.626 175.258 176.870 0.024 0.000 1.330 113 L CA -1.343 53.496 54.840 -0.001 0.000 0.935 113 L CB 1.466 43.564 42.059 0.065 0.000 1.243 113 L HN -0.076 nan 8.230 nan 0.000 0.484 114 P HA -0.167 nan 4.420 nan 0.000 0.216 114 P C 1.265 178.594 177.300 0.047 0.000 1.150 114 P CA 1.271 64.376 63.100 0.008 0.000 0.837 114 P CB 0.564 32.255 31.700 -0.015 0.000 0.786 115 A N -0.354 122.494 122.820 0.047 0.000 1.956 115 A HA -0.030 4.254 4.320 -0.061 0.000 0.212 115 A C 2.285 179.912 177.584 0.072 0.000 1.188 115 A CA 1.039 53.106 52.037 0.050 0.000 0.675 115 A CB -0.810 18.209 19.000 0.030 0.000 0.845 115 A HN 0.123 nan 8.150 nan 0.000 0.455 116 E N -0.756 119.498 120.200 0.090 0.000 2.208 116 E HA -0.051 4.262 4.350 -0.061 0.000 0.193 116 E C 0.337 177.028 176.600 0.152 0.000 0.988 116 E CA 0.414 56.875 56.400 0.103 0.000 0.828 116 E CB -0.311 29.450 29.700 0.102 0.000 0.763 116 E HN 0.376 nan 8.360 nan 0.000 0.478 117 F N 2.656 122.617 119.950 0.018 0.000 2.669 117 F HA 0.197 4.707 4.527 -0.028 0.000 0.353 117 F C 0.096 175.926 175.800 0.050 0.000 1.192 117 F CA -0.215 57.801 58.000 0.028 0.000 1.317 117 F CB -0.639 38.355 39.000 -0.010 0.000 1.652 117 F HN -0.125 nan 8.300 nan 0.000 0.608 118 T N 0.527 115.043 114.554 -0.064 0.000 2.726 118 T HA 0.207 4.521 4.350 -0.061 0.000 0.294 118 T C -1.589 173.011 174.700 -0.167 0.000 1.013 118 T CA -1.338 60.721 62.100 -0.068 0.000 0.996 118 T CB 0.889 69.735 68.868 -0.036 0.000 1.016 118 T HN 0.107 nan 8.240 nan 0.000 0.529 119 P HA 0.037 nan 4.420 nan 0.000 0.216 119 P C 1.687 178.902 177.300 -0.142 0.000 1.153 119 P CA 1.388 64.417 63.100 -0.118 0.000 0.848 119 P CB -0.360 31.296 31.700 -0.074 0.000 0.787 120 A N -0.645 122.115 122.820 -0.099 0.000 1.933 120 A HA -0.144 4.140 4.320 -0.061 0.000 0.218 120 A C 2.315 179.850 177.584 -0.083 0.000 1.175 120 A CA 1.707 53.697 52.037 -0.078 0.000 0.628 120 A CB -1.655 17.317 19.000 -0.048 0.000 0.814 120 A HN 0.037 nan 8.150 nan 0.000 0.444 121 V N -0.650 119.197 119.914 -0.111 0.000 2.453 121 V HA -0.249 3.834 4.120 -0.061 0.000 0.247 121 V C 2.370 178.374 176.094 -0.149 0.000 1.048 121 V CA 2.096 64.336 62.300 -0.100 0.000 1.049 121 V CB -0.990 30.788 31.823 -0.074 0.000 0.672 121 V HN 0.864 nan 8.190 nan 0.000 0.457 122 H N 0.433 119.170 119.070 -0.555 0.000 2.290 122 H HA -0.221 4.323 4.556 -0.019 0.000 0.298 122 H C 2.279 177.501 175.328 -0.178 0.000 1.087 122 H CA 1.668 57.335 56.048 -0.635 0.000 1.291 122 H CB 0.043 29.272 29.762 -0.889 0.000 1.369 122 H HN 0.400 nan 8.280 nan 0.000 0.492 123 A N 0.379 123.149 122.820 -0.084 0.000 1.873 123 A HA -0.225 4.059 4.320 -0.061 0.000 0.218 123 A C 2.624 180.223 177.584 0.024 0.000 1.193 123 A CA 2.145 54.141 52.037 -0.067 0.000 0.629 123 A CB -1.028 17.911 19.000 -0.100 0.000 0.826 123 A HN 0.553 nan 8.150 nan 0.000 0.447 124 S N -0.261 115.454 115.700 0.025 0.000 2.383 124 S HA -0.102 4.332 4.470 -0.061 0.000 0.229 124 S C 1.776 176.459 174.600 0.138 0.000 1.030 124 S CA 1.532 59.770 58.200 0.063 0.000 1.002 124 S CB -0.426 62.794 63.200 0.034 0.000 0.829 124 S HN 0.483 nan 8.310 nan 0.000 0.467 125 L N 0.831 122.153 121.223 0.166 0.000 2.156 125 L HA -0.064 4.239 4.340 -0.061 0.000 0.208 125 L C 2.315 179.361 176.870 0.293 0.000 1.095 125 L CA 1.057 56.060 54.840 0.271 0.000 0.770 125 L CB -0.407 41.839 42.059 0.311 0.000 0.914 125 L HN 0.210 nan 8.230 nan 0.000 0.439 126 D N 0.269 120.818 120.400 0.248 0.000 2.117 126 D HA -0.173 4.430 4.640 -0.061 0.000 0.198 126 D C 2.162 178.543 176.300 0.134 0.000 0.982 126 D CA 1.272 55.397 54.000 0.207 0.000 0.828 126 D CB 0.211 41.135 40.800 0.206 0.000 0.967 126 D HN 0.070 nan 8.370 nan 0.000 0.464 127 K N -0.825 119.646 120.400 0.118 0.000 2.097 127 K HA -0.114 4.170 4.320 -0.061 0.000 0.205 127 K C 2.033 178.682 176.600 0.081 0.000 1.050 127 K CA 0.784 57.117 56.287 0.077 0.000 0.938 127 K CB -0.310 32.231 32.500 0.068 0.000 0.718 127 K HN 0.186 nan 8.250 nan 0.000 0.442 128 F N 1.937 121.892 119.950 0.008 0.000 2.069 128 F HA -0.193 4.293 4.527 -0.068 0.000 0.298 128 F C 1.697 177.480 175.800 -0.027 0.000 1.113 128 F CA 1.453 59.444 58.000 -0.016 0.000 1.214 128 F CB -0.287 38.704 39.000 -0.015 0.000 0.978 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N -0.100 121.037 121.223 -0.143 0.000 2.141 129 L HA -0.126 4.177 4.340 -0.061 0.000 0.209 129 L C 2.763 179.524 176.870 -0.183 0.000 1.094 129 L CA 0.949 55.657 54.840 -0.219 0.000 0.763 129 L CB -1.168 40.906 42.059 0.024 0.000 0.908 129 L HN 0.281 nan 8.230 nan 0.000 0.437 130 A N -0.884 121.874 122.820 -0.104 0.000 1.930 130 A HA -0.208 4.075 4.320 -0.061 0.000 0.217 130 A C 2.552 180.036 177.584 -0.168 0.000 1.175 130 A CA 1.920 53.894 52.037 -0.106 0.000 0.627 130 A CB -0.581 18.388 19.000 -0.053 0.000 0.815 130 A HN 0.333 nan 8.150 nan 0.000 0.443 131 S N -0.612 114.972 115.700 -0.193 0.000 2.368 131 S HA -0.125 4.308 4.470 -0.061 0.000 0.225 131 S C 1.916 176.342 174.600 -0.291 0.000 1.030 131 S CA 1.605 59.679 58.200 -0.211 0.000 0.999 131 S CB -0.449 62.645 63.200 -0.176 0.000 0.844 131 S HN 0.294 nan 8.310 nan 0.000 0.459 132 V N 1.423 121.078 119.914 -0.433 0.000 2.343 132 V HA -0.122 3.961 4.120 -0.061 0.000 0.247 132 V C 2.613 178.517 176.094 -0.317 0.000 1.051 132 V CA 2.148 64.202 62.300 -0.409 0.000 1.036 132 V CB -0.967 30.530 31.823 -0.542 0.000 0.654 132 V HN 0.479 nan 8.190 nan 0.000 0.451 133 S N -0.391 115.136 115.700 -0.289 0.000 2.382 133 S HA -0.200 4.234 4.470 -0.061 0.000 0.228 133 S C 2.059 176.364 174.600 -0.493 0.000 1.027 133 S CA 1.924 59.905 58.200 -0.365 0.000 0.991 133 S CB -0.387 62.691 63.200 -0.203 0.000 0.823 133 S HN 0.691 nan 8.310 nan 0.000 0.469 134 T N 1.864 116.217 114.554 -0.334 0.000 2.821 134 T HA -0.013 4.301 4.350 -0.061 0.000 0.267 134 T C 1.936 176.469 174.700 -0.280 0.000 1.046 134 T CA 0.976 62.900 62.100 -0.293 0.000 1.139 134 T CB -0.310 68.440 68.868 -0.196 0.000 0.871 134 T HN 0.185 nan 8.240 nan 0.000 0.454 135 V N 1.594 121.358 119.914 -0.250 0.000 2.358 135 V HA -0.070 4.013 4.120 -0.061 0.000 0.246 135 V C 2.432 178.397 176.094 -0.216 0.000 1.047 135 V CA 1.372 63.556 62.300 -0.193 0.000 1.035 135 V CB -0.606 31.122 31.823 -0.159 0.000 0.658 135 V HN 0.449 nan 8.190 nan 0.000 0.452 136 L N 0.621 121.657 121.223 -0.313 0.000 2.275 136 L HA -0.107 4.197 4.340 -0.061 0.000 0.215 136 L C 2.275 178.928 176.870 -0.362 0.000 1.119 136 L CA 1.865 56.510 54.840 -0.325 0.000 0.790 136 L CB -0.691 41.109 42.059 -0.431 0.000 0.919 136 L HN 0.597 nan 8.230 nan 0.000 0.443 137 T N -5.517 108.698 114.554 -0.566 0.000 3.054 137 T HA 0.025 4.338 4.350 -0.061 0.000 0.255 137 T C 1.701 176.234 174.700 -0.278 0.000 1.035 137 T CA 0.388 62.063 62.100 -0.709 0.000 0.941 137 T CB 0.140 68.354 68.868 -1.090 0.000 1.026 137 T HN 0.282 nan 8.240 nan 0.000 0.533 138 S N 1.441 117.046 115.700 -0.159 0.000 2.507 138 S HA 0.075 4.508 4.470 -0.061 0.000 0.235 138 S C 1.427 176.027 174.600 -0.001 0.000 0.988 138 S CA 0.238 58.389 58.200 -0.082 0.000 0.944 138 S CB -0.393 62.755 63.200 -0.087 0.000 0.762 138 S HN 0.569 nan 8.310 nan 0.000 0.526 139 K N -0.712 119.720 120.400 0.053 0.000 2.478 139 K HA 0.323 4.606 4.320 -0.061 0.000 0.205 139 K C 0.247 176.888 176.600 0.068 0.000 1.033 139 K CA -0.228 56.082 56.287 0.038 0.000 1.091 139 K CB 0.114 32.590 32.500 -0.039 0.000 0.844 139 K HN 0.353 nan 8.250 nan 0.000 0.507 140 Y N 1.886 122.133 120.300 -0.089 0.000 2.421 140 Y HA -0.151 4.364 4.550 -0.059 0.000 0.292 140 Y C 1.003 176.904 175.900 0.001 0.000 1.136 140 Y CA 0.716 58.782 58.100 -0.057 0.000 1.255 140 Y CB 0.408 38.832 38.460 -0.059 0.000 0.991 140 Y HN 0.105 nan 8.280 nan 0.000 0.552 141 R N 0.000 120.585 120.500 0.142 0.000 2.786 141 R HA 0.000 4.303 4.340 -0.061 0.000 0.208 141 R CA 0.000 56.156 56.100 0.093 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535