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 2ri4_1_C DATA FIRST_RESID 2 DATA SEQUENCE LSAADKSNVK AAWGKVGGNA GAYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGEK VAAALTKAVG HLDDLPGTLS DLSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHSLLVTLAC HLPNDFTPAV HASLDKFLAN VSTVLTSK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.878 176.870 0.013 0.000 1.165 2 L CA 0.000 54.849 54.840 0.015 0.000 0.813 2 L CB 0.000 42.070 42.059 0.018 0.000 0.961 3 S N 2.102 117.805 115.700 0.005 0.000 3.644 3 S HA -0.046 4.420 4.470 -0.007 0.000 0.584 3 S C 0.309 174.907 174.600 -0.003 0.000 0.658 3 S CA 0.494 58.694 58.200 0.001 0.000 1.414 3 S CB -0.746 62.455 63.200 0.001 0.000 0.901 3 S HN 1.264 nan 8.310 nan 0.000 0.867 4 A N 2.178 124.995 122.820 -0.006 0.000 2.548 4 A HA 0.615 4.930 4.320 -0.007 0.000 0.247 4 A C 1.469 179.046 177.584 -0.013 0.000 1.067 4 A CA 0.705 52.735 52.037 -0.011 0.000 0.757 4 A CB -0.504 18.490 19.000 -0.010 0.000 0.996 4 A HN 2.539 nan 8.150 nan 0.000 0.504 5 A N 1.986 124.795 122.820 -0.018 0.000 3.648 5 A HA -0.124 4.192 4.320 -0.007 0.000 0.216 5 A C 1.043 178.613 177.584 -0.022 0.000 1.021 5 A CA 0.991 53.017 52.037 -0.019 0.000 1.818 5 A CB -2.063 16.929 19.000 -0.014 0.000 0.808 5 A HN 0.667 nan 8.150 nan 0.000 0.745 6 D N -0.116 120.271 120.400 -0.022 0.000 2.628 6 D HA 0.074 4.710 4.640 -0.007 0.000 0.258 6 D C 1.794 178.064 176.300 -0.050 0.000 1.165 6 D CA 1.061 55.046 54.000 -0.026 0.000 0.991 6 D CB -0.345 40.453 40.800 -0.004 0.000 1.104 6 D HN 0.535 nan 8.370 nan 0.000 0.438 7 K N 1.004 121.376 120.400 -0.047 0.000 2.081 7 K HA -0.224 4.092 4.320 -0.007 0.000 0.222 7 K C 2.219 178.775 176.600 -0.074 0.000 1.055 7 K CA 1.855 58.101 56.287 -0.069 0.000 0.954 7 K CB -0.575 31.901 32.500 -0.040 0.000 0.732 7 K HN -0.055 nan 8.250 nan 0.000 0.458 8 S N 1.025 116.695 115.700 -0.050 0.000 2.369 8 S HA -0.172 4.294 4.470 -0.007 0.000 0.225 8 S C 1.738 176.308 174.600 -0.049 0.000 1.043 8 S CA 1.579 59.754 58.200 -0.042 0.000 1.074 8 S CB -0.429 62.753 63.200 -0.030 0.000 0.962 8 S HN 0.301 nan 8.310 nan 0.000 0.433 9 N N 0.824 119.493 118.700 -0.052 0.000 2.149 9 N HA -0.066 4.670 4.740 -0.007 0.000 0.188 9 N C 1.660 177.127 175.510 -0.072 0.000 1.019 9 N CA 0.997 54.014 53.050 -0.055 0.000 0.857 9 N CB -0.430 38.025 38.487 -0.054 0.000 0.997 9 N HN 0.218 nan 8.380 nan 0.000 0.426 10 V N 2.195 122.040 119.914 -0.115 0.000 2.719 10 V HA -0.118 3.998 4.120 -0.007 0.000 0.252 10 V C 2.144 178.159 176.094 -0.132 0.000 1.065 10 V CA 1.024 63.211 62.300 -0.189 0.000 1.086 10 V CB -0.204 31.365 31.823 -0.423 0.000 0.700 10 V HN 0.274 nan 8.190 nan 0.000 0.467 11 K N 1.392 121.734 120.400 -0.096 0.000 1.965 11 K HA -0.138 4.178 4.320 -0.007 0.000 0.214 11 K C 2.392 179.008 176.600 0.026 0.000 1.046 11 K CA 1.703 57.975 56.287 -0.026 0.000 0.944 11 K CB -1.000 31.480 32.500 -0.034 0.000 0.726 11 K HN 0.399 nan 8.250 nan 0.000 0.441 12 A N 2.047 124.866 122.820 -0.002 0.000 1.917 12 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 12 A C 2.534 180.124 177.584 0.009 0.000 1.182 12 A CA 2.554 54.592 52.037 0.001 0.000 0.633 12 A CB -0.925 18.067 19.000 -0.013 0.000 0.819 12 A HN 0.436 nan 8.150 nan 0.000 0.448 13 A N -1.383 121.441 122.820 0.007 0.000 1.852 13 A HA -0.271 4.045 4.320 -0.007 0.000 0.217 13 A C 2.172 179.803 177.584 0.077 0.000 1.215 13 A CA 1.592 53.642 52.037 0.022 0.000 0.641 13 A CB -1.222 17.795 19.000 0.029 0.000 0.838 13 A HN 0.824 nan 8.150 nan 0.000 0.450 14 W N 0.298 121.547 121.300 -0.086 0.000 2.465 14 W HA -0.081 4.574 4.660 -0.008 0.000 0.268 14 W C 2.174 178.680 176.519 -0.023 0.000 1.242 14 W CA 1.026 58.342 57.345 -0.049 0.000 1.248 14 W CB -0.209 29.203 29.460 -0.079 0.000 1.118 14 W HN 0.476 nan 8.180 nan 0.000 0.587 15 G N 0.324 109.166 108.800 0.070 0.000 2.421 15 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 15 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 15 G C 1.528 176.403 174.900 -0.042 0.000 1.143 15 G CA 0.517 45.627 45.100 0.017 0.000 0.784 15 G HN 0.195 nan 8.290 nan 0.000 0.541 16 K N 0.111 120.480 120.400 -0.052 0.000 2.186 16 K HA 0.126 4.442 4.320 -0.007 0.000 0.202 16 K C 2.472 179.023 176.600 -0.081 0.000 1.052 16 K CA 0.354 56.612 56.287 -0.048 0.000 0.965 16 K CB -0.025 32.462 32.500 -0.021 0.000 0.746 16 K HN 0.164 nan 8.250 nan 0.000 0.457 17 V N 1.118 120.925 119.914 -0.178 0.000 2.255 17 V HA -0.216 3.899 4.120 -0.007 0.000 0.247 17 V C 1.604 177.541 176.094 -0.262 0.000 1.051 17 V CA 2.030 64.184 62.300 -0.244 0.000 1.018 17 V CB -1.256 30.160 31.823 -0.678 0.000 0.641 17 V HN 0.692 nan 8.190 nan 0.000 0.445 18 G N -0.244 108.378 108.800 -0.296 0.000 2.550 18 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.277 18 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.277 18 G C 0.737 175.521 174.900 -0.194 0.000 1.190 18 G CA 0.107 45.094 45.100 -0.188 0.000 0.971 18 G HN 1.217 nan 8.290 nan 0.000 0.559 19 G N -0.108 108.600 108.800 -0.153 0.000 3.279 19 G HA2 0.332 4.288 3.960 -0.007 0.000 0.230 19 G HA3 0.332 4.288 3.960 -0.007 0.000 0.230 19 G C 0.860 175.615 174.900 -0.242 0.000 1.230 19 G CA 1.053 46.064 45.100 -0.148 0.000 0.891 19 G HN 0.519 nan 8.290 nan 0.000 0.518 20 N N 0.224 118.692 118.700 -0.386 0.000 2.205 20 N HA 0.186 4.922 4.740 -0.007 0.000 0.201 20 N C 2.119 177.023 175.510 -1.010 0.000 1.128 20 N CA 0.434 53.060 53.050 -0.706 0.000 0.867 20 N CB 0.616 38.626 38.487 -0.795 0.000 0.996 20 N HN 0.204 nan 8.380 nan 0.000 0.503 21 A N 0.698 123.188 122.820 -0.550 0.000 1.892 21 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 21 A C 2.261 179.739 177.584 -0.177 0.000 1.188 21 A CA 2.109 53.958 52.037 -0.313 0.000 0.631 21 A CB -1.230 17.696 19.000 -0.123 0.000 0.822 21 A HN 0.306 nan 8.150 nan 0.000 0.447 22 G N -0.532 108.169 108.800 -0.165 0.000 2.545 22 G HA2 -0.078 3.877 3.960 -0.007 0.000 0.217 22 G HA3 -0.078 3.877 3.960 -0.007 0.000 0.217 22 G C 1.816 176.628 174.900 -0.146 0.000 1.218 22 G CA 1.936 46.973 45.100 -0.105 0.000 0.787 22 G HN 1.012 nan 8.290 nan 0.000 0.571 23 A N -0.378 122.281 122.820 -0.268 0.000 2.032 23 A HA -0.030 4.286 4.320 -0.007 0.000 0.221 23 A C 2.250 179.751 177.584 -0.138 0.000 1.165 23 A CA 1.853 53.750 52.037 -0.232 0.000 0.645 23 A CB -0.542 18.281 19.000 -0.295 0.000 0.807 23 A HN 0.467 nan 8.150 nan 0.000 0.453 24 Y N -0.307 119.887 120.300 -0.176 0.000 2.337 24 Y HA 0.098 4.644 4.550 -0.007 0.000 0.293 24 Y C 2.685 178.540 175.900 -0.075 0.000 1.123 24 Y CA -0.080 57.912 58.100 -0.180 0.000 1.201 24 Y CB -1.476 36.862 38.460 -0.203 0.000 1.011 24 Y HN 0.265 nan 8.280 nan 0.000 0.545 25 G N 0.238 109.099 108.800 0.101 0.000 2.480 25 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.216 25 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.216 25 G C 2.025 176.953 174.900 0.047 0.000 1.200 25 G CA 1.613 46.766 45.100 0.088 0.000 0.782 25 G HN 0.440 nan 8.290 nan 0.000 0.554 26 A N 0.746 123.583 122.820 0.028 0.000 1.884 26 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 26 A C 2.213 179.797 177.584 -0.000 0.000 1.197 26 A CA 2.387 54.434 52.037 0.017 0.000 0.637 26 A CB -0.713 18.292 19.000 0.008 0.000 0.827 26 A HN 0.535 nan 8.150 nan 0.000 0.450 27 E N -0.474 119.736 120.200 0.018 0.000 2.051 27 E HA -0.106 4.240 4.350 -0.007 0.000 0.192 27 E C 2.186 178.784 176.600 -0.005 0.000 0.991 27 E CA 1.068 57.477 56.400 0.015 0.000 0.799 27 E CB -0.291 29.448 29.700 0.064 0.000 0.748 27 E HN 0.546 nan 8.360 nan 0.000 0.449 28 A N 1.570 124.393 122.820 0.005 0.000 1.883 28 A HA -0.189 4.127 4.320 -0.007 0.000 0.217 28 A C 2.246 179.776 177.584 -0.090 0.000 1.186 28 A CA 1.179 53.204 52.037 -0.021 0.000 0.624 28 A CB -0.839 18.166 19.000 0.008 0.000 0.822 28 A HN 0.402 nan 8.150 nan 0.000 0.444 29 L N -0.508 120.639 121.223 -0.127 0.000 1.963 29 L HA -0.318 4.018 4.340 -0.007 0.000 0.220 29 L C 2.820 179.420 176.870 -0.449 0.000 1.076 29 L CA 2.627 57.276 54.840 -0.318 0.000 0.772 29 L CB -0.520 41.427 42.059 -0.187 0.000 0.892 29 L HN 0.772 nan 8.230 nan 0.000 0.435 30 E N -0.325 119.780 120.200 -0.159 0.000 2.153 30 E HA -0.251 4.095 4.350 -0.007 0.000 0.194 30 E C 2.202 178.809 176.600 0.012 0.000 0.988 30 E CA 1.217 57.616 56.400 -0.001 0.000 0.811 30 E CB -0.077 29.604 29.700 -0.032 0.000 0.746 30 E HN 0.354 nan 8.360 nan 0.000 0.466 31 R N -0.114 120.372 120.500 -0.024 0.000 2.090 31 R HA -0.046 4.290 4.340 -0.007 0.000 0.228 31 R C 2.552 178.910 176.300 0.097 0.000 1.110 31 R CA 1.475 57.590 56.100 0.024 0.000 0.973 31 R CB -0.399 29.908 30.300 0.012 0.000 0.869 31 R HN 0.379 nan 8.270 nan 0.000 0.440 32 M N -0.055 119.569 119.600 0.040 0.000 2.202 32 M HA -0.185 4.290 4.480 -0.007 0.000 0.262 32 M C 1.023 177.502 176.300 0.299 0.000 1.063 32 M CA 1.755 57.147 55.300 0.154 0.000 1.097 32 M CB 0.057 32.553 32.600 -0.174 0.000 1.382 32 M HN 0.011 nan 8.290 nan 0.000 0.413 33 F N -0.288 119.749 119.950 0.145 0.000 2.374 33 F HA 0.116 4.638 4.527 -0.008 0.000 0.291 33 F C 1.961 177.798 175.800 0.062 0.000 1.084 33 F CA 0.619 58.682 58.000 0.105 0.000 1.413 33 F CB -0.786 38.244 39.000 0.049 0.000 1.099 33 F HN 0.065 nan 8.300 nan 0.000 0.534 34 L N -0.999 120.362 121.223 0.229 0.000 2.027 34 L HA -0.193 4.143 4.340 -0.007 0.000 0.206 34 L C 2.216 179.076 176.870 -0.018 0.000 1.074 34 L CA 1.340 56.231 54.840 0.085 0.000 0.745 34 L CB -0.502 41.583 42.059 0.044 0.000 0.898 34 L HN 0.010 nan 8.230 nan 0.000 0.433 35 S N -1.143 114.494 115.700 -0.104 0.000 2.522 35 S HA 0.055 4.521 4.470 -0.007 0.000 0.227 35 S C 0.040 174.097 174.600 -0.905 0.000 0.986 35 S CA 0.492 58.358 58.200 -0.556 0.000 0.929 35 S CB 0.050 62.768 63.200 -0.804 0.000 0.769 35 S HN 0.269 nan 8.310 nan 0.000 0.529 36 F N 0.328 120.350 119.950 0.119 0.000 2.599 36 F HA 0.303 4.833 4.527 0.005 0.000 0.367 36 F C -2.126 173.765 175.800 0.152 0.000 1.517 36 F CA -1.820 56.252 58.000 0.120 0.000 1.090 36 F CB 0.902 39.968 39.000 0.111 0.000 1.758 36 F HN -0.079 nan 8.300 nan 0.000 0.550 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.631 179.044 177.300 0.187 0.000 1.145 37 P CA 1.793 64.999 63.100 0.177 0.000 0.795 37 P CB -0.198 31.555 31.700 0.089 0.000 0.775 38 T N -1.293 113.376 114.554 0.193 0.000 2.680 38 T HA -0.292 4.054 4.350 -0.007 0.000 0.268 38 T C 1.939 176.795 174.700 0.261 0.000 1.033 38 T CA 2.728 64.943 62.100 0.191 0.000 1.152 38 T CB -2.158 66.823 68.868 0.189 0.000 0.859 38 T HN 0.336 nan 8.240 nan 0.000 0.452 39 T N 0.856 115.610 114.554 0.333 0.000 2.720 39 T HA -0.187 4.159 4.350 -0.007 0.000 0.268 39 T C 1.864 176.857 174.700 0.488 0.000 1.037 39 T CA 1.647 63.999 62.100 0.420 0.000 1.144 39 T CB -0.656 68.462 68.868 0.417 0.000 0.864 39 T HN 0.522 nan 8.240 nan 0.000 0.444 40 K N 1.051 121.647 120.400 0.327 0.000 2.127 40 K HA -0.208 4.108 4.320 -0.007 0.000 0.212 40 K C 2.673 179.341 176.600 0.113 0.000 1.050 40 K CA 2.302 58.603 56.287 0.023 0.000 0.929 40 K CB -0.942 31.487 32.500 -0.118 0.000 0.715 40 K HN 0.789 nan 8.250 nan 0.000 0.457 41 T N -1.755 112.871 114.554 0.120 0.000 2.897 41 T HA -0.212 4.134 4.350 -0.007 0.000 0.271 41 T C 0.850 175.498 174.700 -0.087 0.000 1.084 41 T CA 1.028 63.128 62.100 0.000 0.000 1.123 41 T CB -0.413 68.424 68.868 -0.052 0.000 0.865 41 T HN 0.194 nan 8.240 nan 0.000 0.496 42 Y N 0.954 121.209 120.300 -0.075 0.000 2.767 42 Y HA 0.518 5.064 4.550 -0.007 0.000 0.354 42 Y C -0.303 175.227 175.900 -0.616 0.000 1.292 42 Y CA -1.369 56.554 58.100 -0.296 0.000 1.749 42 Y CB -0.539 37.704 38.460 -0.361 0.000 1.841 42 Y HN 0.196 nan 8.280 nan 0.000 0.454 43 F N -0.163 119.729 119.950 -0.096 0.000 2.610 43 F HA 0.016 4.538 4.527 -0.008 0.000 0.371 43 F C -2.176 173.394 175.800 -0.383 0.000 1.032 43 F CA -0.730 56.960 58.000 -0.516 0.000 0.975 43 F CB 0.391 39.055 39.000 -0.561 0.000 2.052 43 F HN 0.081 nan 8.300 nan 0.000 0.433 44 P HA -0.077 nan 4.420 nan 0.000 0.242 44 P C 0.620 178.020 177.300 0.167 0.000 1.197 44 P CA 1.347 64.503 63.100 0.093 0.000 0.765 44 P CB -0.504 31.249 31.700 0.088 0.000 0.936 45 H N -4.291 114.865 119.070 0.144 0.000 2.551 45 H HA 0.288 4.840 4.556 -0.008 0.000 0.271 45 H C 0.026 175.611 175.328 0.427 0.000 0.984 45 H CA -0.643 55.538 56.048 0.221 0.000 1.164 45 H CB -0.424 29.461 29.762 0.205 0.000 1.437 45 H HN -0.097 nan 8.280 nan 0.000 0.550 46 F N 2.372 122.214 119.950 -0.180 0.000 2.408 46 F HA 0.202 4.726 4.527 -0.005 0.000 0.344 46 F C 0.266 175.998 175.800 -0.114 0.000 1.112 46 F CA -2.022 55.880 58.000 -0.164 0.000 1.096 46 F CB 1.106 39.930 39.000 -0.294 0.000 1.129 46 F HN 0.141 nan 8.300 nan 0.000 0.486 47 D N 3.212 123.617 120.400 0.008 0.000 2.390 47 D HA 0.185 4.820 4.640 -0.007 0.000 0.249 47 D C 0.311 176.589 176.300 -0.036 0.000 1.144 47 D CA 0.394 54.384 54.000 -0.017 0.000 0.880 47 D CB 0.726 41.505 40.800 -0.034 0.000 1.182 47 D HN 0.549 nan 8.370 nan 0.000 0.451 48 L N 2.247 123.445 121.223 -0.042 0.000 2.858 48 L HA 0.128 4.463 4.340 -0.007 0.000 0.251 48 L C 0.632 177.491 176.870 -0.020 0.000 1.149 48 L CA -0.267 54.528 54.840 -0.074 0.000 0.955 48 L CB 0.115 42.055 42.059 -0.198 0.000 1.289 48 L HN 0.388 nan 8.230 nan 0.000 0.542 49 S N -0.955 114.748 115.700 0.005 0.000 2.552 49 S HA -0.060 4.406 4.470 -0.007 0.000 0.289 49 S C 0.209 174.872 174.600 0.105 0.000 1.304 49 S CA -0.277 57.951 58.200 0.047 0.000 1.063 49 S CB -0.018 63.201 63.200 0.031 0.000 0.848 49 S HN 0.415 nan 8.310 nan 0.000 0.499 50 H N 2.313 121.392 119.070 0.015 0.000 3.209 50 H HA 0.209 4.762 4.556 -0.006 0.000 0.297 50 H C 1.627 176.965 175.328 0.016 0.000 0.936 50 H CA 0.938 57.002 56.048 0.027 0.000 1.392 50 H CB -0.463 29.314 29.762 0.025 0.000 1.349 50 H HN 1.330 nan 8.280 nan 0.000 0.568 51 G N 3.541 112.566 108.800 0.377 0.000 2.160 51 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.251 51 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.251 51 G C 0.306 175.263 174.900 0.095 0.000 1.008 51 G CA 0.478 45.728 45.100 0.250 0.000 0.724 51 G HN 0.890 nan 8.290 nan 0.000 0.514 52 S N -0.281 115.454 115.700 0.057 0.000 2.560 52 S HA 0.562 5.027 4.470 -0.007 0.000 0.284 52 S C 1.977 176.554 174.600 -0.038 0.000 1.327 52 S CA 0.628 58.823 58.200 -0.009 0.000 1.055 52 S CB 1.105 64.279 63.200 -0.042 0.000 0.868 52 S HN 1.750 nan 8.310 nan 0.000 0.506 53 A N 3.914 126.698 122.820 -0.061 0.000 1.940 53 A HA -0.148 4.168 4.320 -0.007 0.000 0.219 53 A C 2.217 179.725 177.584 -0.126 0.000 1.176 53 A CA 1.932 53.925 52.037 -0.072 0.000 0.631 53 A CB -0.817 18.143 19.000 -0.067 0.000 0.814 53 A HN 0.951 nan 8.150 nan 0.000 0.446 54 Q N -0.986 118.665 119.800 -0.248 0.000 2.137 54 Q HA -0.024 4.312 4.340 -0.007 0.000 0.198 54 Q C 2.097 177.882 176.000 -0.360 0.000 0.960 54 Q CA 1.220 56.739 55.803 -0.474 0.000 0.847 54 Q CB -0.114 28.019 28.738 -1.009 0.000 0.915 54 Q HN 0.482 nan 8.270 nan 0.000 0.448 55 V N 1.137 120.930 119.914 -0.201 0.000 2.307 55 V HA -0.264 3.852 4.120 -0.007 0.000 0.245 55 V C 1.945 178.062 176.094 0.038 0.000 1.045 55 V CA 1.740 64.043 62.300 0.004 0.000 1.024 55 V CB -0.343 31.516 31.823 0.060 0.000 0.651 55 V HN 0.295 nan 8.190 nan 0.000 0.449 56 K N 0.197 120.597 120.400 -0.000 0.000 2.063 56 K HA -0.134 4.182 4.320 -0.007 0.000 0.208 56 K C 2.230 178.844 176.600 0.023 0.000 1.048 56 K CA 1.542 57.835 56.287 0.010 0.000 0.928 56 K CB -0.656 31.843 32.500 -0.002 0.000 0.713 56 K HN 0.558 nan 8.250 nan 0.000 0.442 57 G N 0.174 108.982 108.800 0.014 0.000 2.402 57 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.216 57 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.216 57 G C 1.307 176.266 174.900 0.098 0.000 1.162 57 G CA 1.114 46.234 45.100 0.034 0.000 0.777 57 G HN 0.392 nan 8.290 nan 0.000 0.539 58 H N 0.094 119.193 119.070 0.047 0.000 2.482 58 H HA 0.177 4.728 4.556 -0.009 0.000 0.286 58 H C 2.582 177.969 175.328 0.099 0.000 1.017 58 H CA 1.206 57.333 56.048 0.132 0.000 1.322 58 H CB -0.153 29.774 29.762 0.276 0.000 1.426 58 H HN 0.234 nan 8.280 nan 0.000 0.546 59 G N 0.494 109.371 108.800 0.128 0.000 2.421 59 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.216 59 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.216 59 G C 1.440 176.351 174.900 0.019 0.000 1.171 59 G CA 0.797 45.934 45.100 0.061 0.000 0.775 59 G HN 0.498 nan 8.290 nan 0.000 0.543 60 E N 0.648 120.855 120.200 0.012 0.000 2.065 60 E HA -0.219 4.127 4.350 -0.007 0.000 0.201 60 E C 2.501 179.098 176.600 -0.005 0.000 1.016 60 E CA 1.398 57.800 56.400 0.004 0.000 0.818 60 E CB -0.195 29.509 29.700 0.006 0.000 0.749 60 E HN 0.441 nan 8.360 nan 0.000 0.453 61 K N 0.425 120.792 120.400 -0.055 0.000 2.155 61 K HA -0.059 4.257 4.320 -0.007 0.000 0.203 61 K C 2.246 178.787 176.600 -0.098 0.000 1.052 61 K CA 0.897 57.133 56.287 -0.084 0.000 0.948 61 K CB 0.053 32.482 32.500 -0.117 0.000 0.728 61 K HN -0.007 nan 8.250 nan 0.000 0.448 62 V N 1.530 121.360 119.914 -0.140 0.000 2.323 62 V HA -0.198 3.918 4.120 -0.007 0.000 0.244 62 V C 2.423 178.558 176.094 0.068 0.000 1.041 62 V CA 1.854 64.132 62.300 -0.037 0.000 1.025 62 V CB -0.701 31.111 31.823 -0.019 0.000 0.656 62 V HN 0.302 nan 8.190 nan 0.000 0.451 63 A N 0.506 123.391 122.820 0.108 0.000 1.903 63 A HA -0.252 4.064 4.320 -0.007 0.000 0.219 63 A C 2.405 180.136 177.584 0.244 0.000 1.191 63 A CA 2.617 54.794 52.037 0.233 0.000 0.638 63 A CB -0.947 18.147 19.000 0.157 0.000 0.823 63 A HN 0.611 nan 8.150 nan 0.000 0.451 64 A N -0.777 122.124 122.820 0.135 0.000 2.015 64 A HA 0.264 4.580 4.320 -0.007 0.000 0.219 64 A C 2.363 179.998 177.584 0.085 0.000 1.163 64 A CA 1.804 53.911 52.037 0.117 0.000 0.646 64 A CB -0.734 18.308 19.000 0.071 0.000 0.806 64 A HN 1.104 nan 8.150 nan 0.000 0.448 65 A N -0.652 122.202 122.820 0.056 0.000 2.067 65 A HA 0.221 4.537 4.320 -0.007 0.000 0.217 65 A C 2.027 179.606 177.584 -0.009 0.000 1.156 65 A CA 0.917 52.971 52.037 0.027 0.000 0.683 65 A CB -0.358 18.658 19.000 0.026 0.000 0.808 65 A HN 0.451 nan 8.150 nan 0.000 0.455 66 L N -0.916 120.290 121.223 -0.029 0.000 2.068 66 L HA -0.096 4.240 4.340 -0.007 0.000 0.204 66 L C 2.739 179.398 176.870 -0.352 0.000 1.076 66 L CA 1.536 56.267 54.840 -0.183 0.000 0.753 66 L CB -1.006 40.883 42.059 -0.284 0.000 0.910 66 L HN 0.311 nan 8.230 nan 0.000 0.439 67 T N -0.152 114.271 114.554 -0.219 0.000 2.620 67 T HA -0.343 4.003 4.350 -0.007 0.000 0.267 67 T C 1.831 176.496 174.700 -0.059 0.000 1.044 67 T CA 2.021 64.058 62.100 -0.105 0.000 1.161 67 T CB -0.270 68.748 68.868 0.249 0.000 0.862 67 T HN 0.234 nan 8.240 nan 0.000 0.438 68 K N 1.181 121.591 120.400 0.017 0.000 2.001 68 K HA -0.119 4.197 4.320 -0.007 0.000 0.214 68 K C 2.579 179.221 176.600 0.071 0.000 1.050 68 K CA 1.484 57.812 56.287 0.068 0.000 0.934 68 K CB -0.478 32.050 32.500 0.046 0.000 0.718 68 K HN 0.305 nan 8.250 nan 0.000 0.443 69 A N 0.421 123.258 122.820 0.028 0.000 1.978 69 A HA -0.121 4.194 4.320 -0.007 0.000 0.220 69 A C 2.250 179.929 177.584 0.158 0.000 1.170 69 A CA 1.660 53.752 52.037 0.091 0.000 0.636 69 A CB -0.574 18.458 19.000 0.053 0.000 0.810 69 A HN 0.232 nan 8.150 nan 0.000 0.448 70 V N -0.571 119.336 119.914 -0.011 0.000 2.379 70 V HA -0.025 4.090 4.120 -0.007 0.000 0.245 70 V C 1.697 177.723 176.094 -0.113 0.000 1.044 70 V CA 1.630 63.804 62.300 -0.209 0.000 1.036 70 V CB -0.500 30.993 31.823 -0.549 0.000 0.664 70 V HN 0.589 nan 8.190 nan 0.000 0.453 71 G N -0.645 108.119 108.800 -0.059 0.000 3.005 71 G HA2 0.484 4.439 3.960 -0.007 0.000 0.342 71 G HA3 0.484 4.439 3.960 -0.007 0.000 0.342 71 G C -0.220 174.567 174.900 -0.189 0.000 1.101 71 G CA 0.057 45.093 45.100 -0.106 0.000 1.225 71 G HN 0.495 nan 8.290 nan 0.000 0.462 72 H N 1.211 120.275 119.070 -0.010 0.000 4.591 72 H HA -0.103 4.448 4.556 -0.008 0.000 0.595 72 H C 0.780 176.116 175.328 0.013 0.000 1.644 72 H CA -0.178 55.870 56.048 0.001 0.000 1.336 72 H CB -1.293 28.470 29.762 0.003 0.000 2.910 72 H HN 0.522 nan 8.280 nan 0.000 0.510 73 L N -0.457 120.818 121.223 0.087 0.000 2.416 73 L HA 0.041 4.376 4.340 -0.007 0.000 0.216 73 L C 1.965 178.879 176.870 0.073 0.000 1.098 73 L CA 0.557 55.450 54.840 0.088 0.000 0.840 73 L CB 0.208 42.286 42.059 0.030 0.000 0.981 73 L HN 0.164 nan 8.230 nan 0.000 0.462 74 D N 0.205 120.638 120.400 0.056 0.000 2.088 74 D HA -0.198 4.437 4.640 -0.007 0.000 0.191 74 D C 0.381 176.706 176.300 0.042 0.000 0.992 74 D CA 1.479 55.504 54.000 0.042 0.000 0.831 74 D CB 0.024 40.845 40.800 0.035 0.000 0.973 74 D HN 0.310 nan 8.370 nan 0.000 0.447 75 D N -0.608 119.823 120.400 0.052 0.000 2.329 75 D HA 0.225 4.860 4.640 -0.007 0.000 0.232 75 D C 0.544 176.858 176.300 0.023 0.000 1.088 75 D CA -0.216 53.803 54.000 0.031 0.000 0.835 75 D CB 1.179 41.994 40.800 0.025 0.000 1.078 75 D HN -0.098 nan 8.370 nan 0.000 0.495 76 L N 5.175 126.401 121.223 0.005 0.000 2.356 76 L HA 0.265 4.600 4.340 -0.007 0.000 0.193 76 L C -0.788 176.065 176.870 -0.029 0.000 1.087 76 L CA -0.180 54.655 54.840 -0.009 0.000 0.817 76 L CB -0.623 41.423 42.059 -0.021 0.000 1.035 76 L HN 0.465 nan 8.230 nan 0.000 0.482 77 P HA -0.092 nan 4.420 nan 0.000 0.231 77 P C 1.273 178.556 177.300 -0.029 0.000 1.158 77 P CA 1.332 64.412 63.100 -0.033 0.000 0.763 77 P CB -0.097 31.583 31.700 -0.033 0.000 0.805 78 G N 0.515 109.298 108.800 -0.027 0.000 2.679 78 G HA2 -0.202 3.753 3.960 -0.007 0.000 0.214 78 G HA3 -0.202 3.753 3.960 -0.007 0.000 0.214 78 G C 1.451 176.321 174.900 -0.051 0.000 1.315 78 G CA 1.307 46.386 45.100 -0.036 0.000 0.836 78 G HN 0.263 nan 8.290 nan 0.000 0.580 79 T N 0.432 114.945 114.554 -0.069 0.000 3.215 79 T HA 0.254 4.599 4.350 -0.007 0.000 0.254 79 T C 1.495 176.160 174.700 -0.058 0.000 1.149 79 T CA 0.264 62.302 62.100 -0.103 0.000 1.042 79 T CB -0.289 68.452 68.868 -0.212 0.000 0.966 79 T HN 0.151 nan 8.240 nan 0.000 0.534 80 L N 0.335 121.537 121.223 -0.036 0.000 3.184 80 L HA 0.261 4.597 4.340 -0.007 0.000 0.283 80 L C 2.257 179.128 176.870 0.002 0.000 1.218 80 L CA 0.053 54.885 54.840 -0.013 0.000 1.028 80 L CB 0.224 42.269 42.059 -0.023 0.000 1.400 80 L HN 0.159 nan 8.230 nan 0.000 0.591 81 S N 0.141 115.836 115.700 -0.009 0.000 2.387 81 S HA -0.236 4.229 4.470 -0.007 0.000 0.230 81 S C 1.610 176.219 174.600 0.015 0.000 1.035 81 S CA 1.646 59.845 58.200 -0.003 0.000 1.014 81 S CB -0.426 62.766 63.200 -0.013 0.000 0.836 81 S HN 0.635 nan 8.310 nan 0.000 0.466 82 D N 1.496 121.906 120.400 0.016 0.000 2.310 82 D HA -0.039 4.597 4.640 -0.007 0.000 0.212 82 D C 1.745 178.079 176.300 0.058 0.000 0.965 82 D CA 0.556 54.573 54.000 0.029 0.000 0.879 82 D CB -0.399 40.414 40.800 0.021 0.000 0.921 82 D HN 0.496 nan 8.370 nan 0.000 0.510 83 L N 0.189 121.461 121.223 0.081 0.000 2.316 83 L HA 0.003 4.339 4.340 -0.007 0.000 0.207 83 L C 2.494 179.504 176.870 0.234 0.000 1.070 83 L CA 0.353 55.296 54.840 0.172 0.000 0.820 83 L CB -0.145 42.021 42.059 0.177 0.000 0.992 83 L HN -0.077 nan 8.230 nan 0.000 0.466 84 S N 0.224 115.999 115.700 0.126 0.000 2.398 84 S HA -0.261 4.205 4.470 -0.007 0.000 0.220 84 S C 1.341 176.010 174.600 0.115 0.000 1.038 84 S CA 1.577 59.835 58.200 0.097 0.000 1.080 84 S CB -0.537 62.681 63.200 0.029 0.000 1.039 84 S HN 0.353 nan 8.310 nan 0.000 0.419 85 D N 0.999 121.447 120.400 0.081 0.000 2.978 85 D HA -0.206 4.429 4.640 -0.007 0.000 0.235 85 D C 1.771 178.128 176.300 0.095 0.000 1.081 85 D CA 1.669 55.720 54.000 0.085 0.000 0.925 85 D CB -0.810 40.021 40.800 0.052 0.000 1.070 85 D HN 0.241 nan 8.370 nan 0.000 0.494 86 L N -0.143 121.111 121.223 0.052 0.000 1.989 86 L HA -0.200 4.136 4.340 -0.007 0.000 0.211 86 L C 2.198 179.017 176.870 -0.084 0.000 1.071 86 L CA 2.104 56.915 54.840 -0.049 0.000 0.749 86 L CB -0.737 41.240 42.059 -0.137 0.000 0.890 86 L HN 0.225 nan 8.230 nan 0.000 0.431 87 H N -1.181 117.953 119.070 0.106 0.000 2.355 87 H HA 0.211 4.764 4.556 -0.005 0.000 0.303 87 H C 2.037 177.434 175.328 0.115 0.000 1.061 87 H CA 1.135 57.271 56.048 0.146 0.000 1.368 87 H CB -0.337 29.594 29.762 0.282 0.000 1.412 87 H HN 0.474 nan 8.280 nan 0.000 0.523 88 A N 0.408 123.347 122.820 0.198 0.000 1.825 88 A HA -0.224 4.092 4.320 -0.007 0.000 0.214 88 A C 2.028 179.682 177.584 0.116 0.000 1.206 88 A CA 2.083 54.192 52.037 0.120 0.000 0.609 88 A CB -0.911 18.139 19.000 0.084 0.000 0.851 88 A HN 0.476 nan 8.150 nan 0.000 0.445 89 H N -0.488 118.604 119.070 0.037 0.000 2.284 89 H HA -0.006 4.545 4.556 -0.008 0.000 0.304 89 H C 2.152 177.488 175.328 0.014 0.000 1.069 89 H CA 2.161 58.221 56.048 0.020 0.000 1.327 89 H CB -0.038 29.729 29.762 0.009 0.000 1.387 89 H HN 0.473 nan 8.280 nan 0.000 0.498 90 K N 0.065 120.441 120.400 -0.039 0.000 2.005 90 K HA -0.035 4.281 4.320 -0.007 0.000 0.206 90 K C 2.096 178.639 176.600 -0.095 0.000 1.044 90 K CA 1.259 57.492 56.287 -0.089 0.000 0.942 90 K CB -0.168 32.315 32.500 -0.028 0.000 0.727 90 K HN 0.279 nan 8.250 nan 0.000 0.439 91 L N 0.386 121.578 121.223 -0.051 0.000 2.291 91 L HA 0.018 4.354 4.340 -0.007 0.000 0.214 91 L C 0.886 177.794 176.870 0.063 0.000 1.120 91 L CA 0.394 55.230 54.840 -0.008 0.000 0.799 91 L CB -0.168 41.877 42.059 -0.023 0.000 0.925 91 L HN 0.329 nan 8.230 nan 0.000 0.446 92 R N -0.365 120.158 120.500 0.038 0.000 3.627 92 R HA -0.153 4.183 4.340 -0.007 0.000 0.281 92 R C -0.434 175.966 176.300 0.166 0.000 1.140 92 R CA 0.217 56.350 56.100 0.054 0.000 0.761 92 R CB -2.130 28.162 30.300 -0.012 0.000 1.181 92 R HN 0.078 nan 8.270 nan 0.000 0.472 93 V N 1.116 121.166 119.914 0.228 0.000 2.617 93 V HA -0.051 4.064 4.120 -0.007 0.000 0.304 93 V C 1.131 177.361 176.094 0.227 0.000 1.040 93 V CA 0.393 62.840 62.300 0.246 0.000 1.149 93 V CB 0.711 32.668 31.823 0.223 0.000 0.914 93 V HN 0.235 nan 8.190 nan 0.000 0.487 94 D N 7.650 128.176 120.400 0.209 0.000 2.424 94 D HA 0.092 4.728 4.640 -0.007 0.000 0.244 94 D C -1.471 174.930 176.300 0.168 0.000 1.134 94 D CA -1.547 52.553 54.000 0.168 0.000 0.881 94 D CB 1.964 42.880 40.800 0.193 0.000 1.191 94 D HN 0.316 nan 8.370 nan 0.000 0.445 95 P HA -0.062 nan 4.420 nan 0.000 0.241 95 P C 1.478 178.860 177.300 0.138 0.000 1.191 95 P CA 0.288 63.439 63.100 0.084 0.000 0.771 95 P CB 0.011 31.654 31.700 -0.095 0.000 0.929 96 V N -1.722 118.248 119.914 0.093 0.000 2.515 96 V HA -0.190 3.925 4.120 -0.007 0.000 0.250 96 V C 1.612 177.718 176.094 0.020 0.000 1.058 96 V CA 1.838 64.168 62.300 0.049 0.000 1.064 96 V CB -2.148 29.697 31.823 0.037 0.000 0.675 96 V HN -0.013 nan 8.190 nan 0.000 0.461 97 N N 0.184 118.894 118.700 0.017 0.000 2.453 97 N HA 0.048 4.783 4.740 -0.007 0.000 0.183 97 N C 1.382 176.782 175.510 -0.183 0.000 1.041 97 N CA 1.475 54.450 53.050 -0.125 0.000 0.900 97 N CB -0.383 37.934 38.487 -0.283 0.000 0.961 97 N HN 0.582 nan 8.380 nan 0.000 0.443 98 F N 1.055 120.916 119.950 -0.149 0.000 2.270 98 F HA 0.124 4.642 4.527 -0.015 0.000 0.295 98 F C 2.048 177.775 175.800 -0.122 0.000 1.087 98 F CA 0.547 58.462 58.000 -0.142 0.000 1.365 98 F CB 0.089 39.003 39.000 -0.143 0.000 1.056 98 F HN -0.120 nan 8.300 nan 0.000 0.506 99 K N 0.476 120.922 120.400 0.077 0.000 2.103 99 K HA -0.166 4.150 4.320 -0.007 0.000 0.207 99 K C 1.915 178.453 176.600 -0.104 0.000 1.048 99 K CA 1.369 57.651 56.287 -0.009 0.000 0.930 99 K CB -0.398 32.087 32.500 -0.027 0.000 0.716 99 K HN 0.304 nan 8.250 nan 0.000 0.444 100 L N 0.513 121.608 121.223 -0.213 0.000 2.027 100 L HA -0.147 4.189 4.340 -0.007 0.000 0.206 100 L C 2.486 179.185 176.870 -0.284 0.000 1.074 100 L CA 0.736 55.307 54.840 -0.448 0.000 0.745 100 L CB -0.443 41.271 42.059 -0.575 0.000 0.898 100 L HN 0.192 nan 8.230 nan 0.000 0.433 101 L N -0.588 120.514 121.223 -0.203 0.000 2.217 101 L HA -0.104 4.232 4.340 -0.007 0.000 0.211 101 L C 2.665 179.497 176.870 -0.063 0.000 1.107 101 L CA 1.581 56.330 54.840 -0.152 0.000 0.783 101 L CB -0.237 41.689 42.059 -0.222 0.000 0.919 101 L HN 0.297 nan 8.230 nan 0.000 0.442 102 S N -1.361 114.326 115.700 -0.022 0.000 2.345 102 S HA -0.273 4.192 4.470 -0.007 0.000 0.219 102 S C 2.051 176.708 174.600 0.096 0.000 1.031 102 S CA 0.958 59.188 58.200 0.050 0.000 0.984 102 S CB -1.007 62.234 63.200 0.068 0.000 0.874 102 S HN 0.698 nan 8.310 nan 0.000 0.451 103 H N 2.352 121.416 119.070 -0.009 0.000 2.297 103 H HA -0.136 4.420 4.556 -0.001 0.000 0.289 103 H C 2.056 177.412 175.328 0.047 0.000 1.105 103 H CA 2.342 58.400 56.048 0.018 0.000 1.219 103 H CB -0.978 28.756 29.762 -0.046 0.000 1.351 103 H HN 0.451 nan 8.280 nan 0.000 0.481 104 S N -0.313 115.341 115.700 -0.077 0.000 2.399 104 S HA -0.102 4.363 4.470 -0.007 0.000 0.231 104 S C 2.427 176.979 174.600 -0.080 0.000 1.022 104 S CA 1.220 59.355 58.200 -0.110 0.000 0.983 104 S CB -0.249 62.955 63.200 0.006 0.000 0.803 104 S HN 0.335 nan 8.310 nan 0.000 0.480 105 L N 1.003 122.223 121.223 -0.005 0.000 2.072 105 L HA -0.026 4.310 4.340 -0.007 0.000 0.205 105 L C 2.194 179.104 176.870 0.068 0.000 1.079 105 L CA 0.893 55.770 54.840 0.062 0.000 0.752 105 L CB -0.539 41.613 42.059 0.155 0.000 0.906 105 L HN 0.276 nan 8.230 nan 0.000 0.436 106 L N -1.084 120.188 121.223 0.082 0.000 2.081 106 L HA -0.245 4.091 4.340 -0.007 0.000 0.212 106 L C 2.497 179.316 176.870 -0.085 0.000 1.080 106 L CA 1.016 55.942 54.840 0.144 0.000 0.754 106 L CB -0.734 41.433 42.059 0.181 0.000 0.893 106 L HN 0.100 nan 8.230 nan 0.000 0.433 107 V N -0.423 119.361 119.914 -0.215 0.000 2.216 107 V HA -0.310 3.806 4.120 -0.007 0.000 0.243 107 V C 2.564 178.531 176.094 -0.212 0.000 1.044 107 V CA 2.519 64.652 62.300 -0.278 0.000 0.995 107 V CB -0.874 30.760 31.823 -0.315 0.000 0.633 107 V HN 0.454 nan 8.190 nan 0.000 0.446 108 T N 0.748 115.227 114.554 -0.125 0.000 2.680 108 T HA -0.221 4.124 4.350 -0.007 0.000 0.268 108 T C 1.840 176.457 174.700 -0.139 0.000 1.033 108 T CA 1.707 63.763 62.100 -0.072 0.000 1.152 108 T CB -0.323 68.519 68.868 -0.044 0.000 0.859 108 T HN 0.160 nan 8.240 nan 0.000 0.452 109 L N 0.793 121.938 121.223 -0.131 0.000 1.961 109 L HA -0.115 4.220 4.340 -0.007 0.000 0.210 109 L C 3.175 179.964 176.870 -0.135 0.000 1.072 109 L CA 1.978 56.758 54.840 -0.100 0.000 0.749 109 L CB -1.617 40.578 42.059 0.228 0.000 0.889 109 L HN 0.297 nan 8.230 nan 0.000 0.432 110 A N -0.407 122.184 122.820 -0.382 0.000 1.985 110 A HA -0.362 3.953 4.320 -0.007 0.000 0.223 110 A C 2.497 179.857 177.584 -0.374 0.000 1.189 110 A CA 2.363 53.950 52.037 -0.750 0.000 0.658 110 A CB -1.356 16.999 19.000 -1.076 0.000 0.820 110 A HN 0.701 nan 8.150 nan 0.000 0.464 111 C N -2.084 117.031 119.300 -0.309 0.000 2.495 111 C HA 0.131 4.587 4.460 -0.007 0.000 0.275 111 C C 2.178 176.927 174.990 -0.402 0.000 1.392 111 C CA 0.878 59.701 59.018 -0.325 0.000 1.766 111 C CB -1.292 26.252 27.740 -0.326 0.000 1.933 111 C HN 0.661 nan 8.230 nan 0.000 0.519 112 H N -0.402 118.499 119.070 -0.282 0.000 2.648 112 H HA 0.300 4.851 4.556 -0.008 0.000 0.265 112 H C 0.146 175.386 175.328 -0.146 0.000 0.961 112 H CA 0.685 56.583 56.048 -0.250 0.000 1.185 112 H CB 0.466 29.921 29.762 -0.511 0.000 1.449 112 H HN 0.425 nan 8.280 nan 0.000 0.523 113 L N 1.942 123.143 121.223 -0.037 0.000 2.861 113 L HA 0.200 4.536 4.340 -0.007 0.000 0.290 113 L C -1.761 175.142 176.870 0.056 0.000 1.346 113 L CA -1.048 53.810 54.840 0.029 0.000 0.779 113 L CB 1.636 43.731 42.059 0.061 0.000 1.143 113 L HN -0.090 nan 8.230 nan 0.000 0.548 114 P HA -0.186 nan 4.420 nan 0.000 0.215 114 P C 0.760 178.092 177.300 0.054 0.000 1.157 114 P CA 1.554 64.651 63.100 -0.006 0.000 0.874 114 P CB 0.210 31.887 31.700 -0.039 0.000 0.790 115 N N 0.032 118.758 118.700 0.044 0.000 2.244 115 N HA -0.094 4.642 4.740 -0.007 0.000 0.183 115 N C 1.240 176.788 175.510 0.062 0.000 1.016 115 N CA 1.115 54.192 53.050 0.046 0.000 0.866 115 N CB -0.457 38.046 38.487 0.028 0.000 0.980 115 N HN 0.315 nan 8.380 nan 0.000 0.430 116 D N -0.175 120.269 120.400 0.073 0.000 2.323 116 D HA -0.039 4.597 4.640 -0.007 0.000 0.209 116 D C 0.043 176.391 176.300 0.081 0.000 0.973 116 D CA 0.093 54.129 54.000 0.060 0.000 0.874 116 D CB -0.055 40.768 40.800 0.039 0.000 0.930 116 D HN 0.162 nan 8.370 nan 0.000 0.521 117 F N 3.120 123.067 119.950 -0.005 0.000 2.573 117 F HA 0.069 4.589 4.527 -0.011 0.000 0.349 117 F C 0.962 176.779 175.800 0.029 0.000 1.213 117 F CA -0.556 57.445 58.000 0.002 0.000 1.300 117 F CB -0.015 38.958 39.000 -0.045 0.000 1.661 117 F HN -0.256 nan 8.300 nan 0.000 0.616 118 T N 0.494 115.138 114.554 0.150 0.000 2.824 118 T HA 0.294 4.640 4.350 -0.007 0.000 0.277 118 T C -1.728 173.085 174.700 0.189 0.000 0.975 118 T CA -1.695 60.494 62.100 0.148 0.000 0.966 118 T CB 1.189 70.097 68.868 0.066 0.000 1.054 118 T HN 0.116 nan 8.240 nan 0.000 0.533 119 P HA 0.127 nan 4.420 nan 0.000 0.223 119 P C 1.231 178.561 177.300 0.049 0.000 1.151 119 P CA 0.761 63.955 63.100 0.157 0.000 0.787 119 P CB -0.213 31.547 31.700 0.100 0.000 0.788 120 A N -0.707 122.127 122.820 0.023 0.000 1.911 120 A HA -0.024 4.292 4.320 -0.007 0.000 0.212 120 A C 2.147 179.708 177.584 -0.037 0.000 1.189 120 A CA 0.999 53.028 52.037 -0.014 0.000 0.639 120 A CB -1.280 17.714 19.000 -0.009 0.000 0.839 120 A HN 0.010 nan 8.150 nan 0.000 0.449 121 V N 0.145 120.026 119.914 -0.056 0.000 2.809 121 V HA -0.221 3.895 4.120 -0.007 0.000 0.256 121 V C 2.319 178.324 176.094 -0.149 0.000 1.080 121 V CA 1.958 64.192 62.300 -0.111 0.000 1.102 121 V CB -1.089 30.643 31.823 -0.152 0.000 0.705 121 V HN 0.862 nan 8.190 nan 0.000 0.475 122 H N 0.247 119.161 119.070 -0.259 0.000 2.403 122 H HA -0.022 4.528 4.556 -0.009 0.000 0.298 122 H C 2.242 177.544 175.328 -0.043 0.000 1.059 122 H CA 1.071 56.953 56.048 -0.276 0.000 1.363 122 H CB 0.258 30.004 29.762 -0.026 0.000 1.410 122 H HN 0.381 nan 8.280 nan 0.000 0.528 123 A N 1.158 123.879 122.820 -0.165 0.000 1.851 123 A HA -0.194 4.122 4.320 -0.007 0.000 0.216 123 A C 2.572 180.140 177.584 -0.027 0.000 1.195 123 A CA 1.810 53.758 52.037 -0.147 0.000 0.622 123 A CB -1.051 17.881 19.000 -0.114 0.000 0.831 123 A HN 0.543 nan 8.150 nan 0.000 0.444 124 S N 0.209 115.899 115.700 -0.017 0.000 2.490 124 S HA -0.282 4.184 4.470 -0.007 0.000 0.243 124 S C 1.792 176.442 174.600 0.083 0.000 1.052 124 S CA 1.756 59.965 58.200 0.015 0.000 1.254 124 S CB -1.060 62.124 63.200 -0.027 0.000 1.191 124 S HN 0.475 nan 8.310 nan 0.000 0.422 125 L N 1.046 122.309 121.223 0.066 0.000 2.186 125 L HA -0.332 4.004 4.340 -0.007 0.000 0.221 125 L C 2.339 179.366 176.870 0.262 0.000 1.087 125 L CA 2.020 56.962 54.840 0.170 0.000 0.794 125 L CB -0.693 41.433 42.059 0.111 0.000 0.893 125 L HN 0.405 nan 8.230 nan 0.000 0.442 126 D N -0.746 119.773 120.400 0.197 0.000 2.137 126 D HA -0.123 4.513 4.640 -0.007 0.000 0.202 126 D C 2.202 178.570 176.300 0.115 0.000 0.970 126 D CA 0.810 54.912 54.000 0.170 0.000 0.837 126 D CB 0.186 41.077 40.800 0.152 0.000 0.981 126 D HN 0.112 nan 8.370 nan 0.000 0.475 127 K N -0.425 120.034 120.400 0.099 0.000 2.097 127 K HA -0.131 4.185 4.320 -0.007 0.000 0.206 127 K C 1.950 178.613 176.600 0.105 0.000 1.049 127 K CA 0.606 56.938 56.287 0.075 0.000 0.933 127 K CB -0.291 32.247 32.500 0.063 0.000 0.717 127 K HN 0.214 nan 8.250 nan 0.000 0.442 128 F N 2.278 122.222 119.950 -0.010 0.000 2.000 128 F HA -0.204 4.322 4.527 -0.003 0.000 0.295 128 F C 1.974 177.759 175.800 -0.025 0.000 1.159 128 F CA 1.369 59.353 58.000 -0.027 0.000 1.171 128 F CB -0.782 38.197 39.000 -0.034 0.000 0.971 128 F HN -0.154 nan 8.300 nan 0.000 0.479 129 L N 0.563 121.681 121.223 -0.176 0.000 2.085 129 L HA -0.361 3.974 4.340 -0.007 0.000 0.218 129 L C 2.766 179.524 176.870 -0.187 0.000 1.080 129 L CA 1.473 56.166 54.840 -0.245 0.000 0.776 129 L CB -1.610 40.454 42.059 0.008 0.000 0.891 129 L HN 0.405 nan 8.230 nan 0.000 0.437 130 A N 0.656 123.422 122.820 -0.089 0.000 1.884 130 A HA -0.281 4.035 4.320 -0.007 0.000 0.219 130 A C 2.096 179.595 177.584 -0.143 0.000 1.197 130 A CA 2.407 54.394 52.037 -0.083 0.000 0.637 130 A CB -0.725 18.254 19.000 -0.036 0.000 0.827 130 A HN 0.559 nan 8.150 nan 0.000 0.450 131 N N 0.261 118.863 118.700 -0.163 0.000 2.058 131 N HA -0.134 4.602 4.740 -0.007 0.000 0.191 131 N C 1.713 177.083 175.510 -0.233 0.000 1.037 131 N CA 1.715 54.663 53.050 -0.170 0.000 0.848 131 N CB -1.133 37.278 38.487 -0.128 0.000 1.021 131 N HN 0.245 nan 8.380 nan 0.000 0.422 132 V N 1.479 121.182 119.914 -0.352 0.000 2.418 132 V HA -0.264 3.852 4.120 -0.007 0.000 0.258 132 V C 1.964 177.910 176.094 -0.246 0.000 1.088 132 V CA 2.281 64.368 62.300 -0.355 0.000 1.091 132 V CB -0.753 30.758 31.823 -0.521 0.000 0.669 132 V HN 0.438 nan 8.190 nan 0.000 0.461 133 S N -3.148 112.396 115.700 -0.260 0.000 2.520 133 S HA -0.002 4.463 4.470 -0.007 0.000 0.219 133 S C 1.726 176.017 174.600 -0.516 0.000 1.028 133 S CA 0.725 58.659 58.200 -0.443 0.000 0.921 133 S CB 0.494 63.526 63.200 -0.279 0.000 0.844 133 S HN 0.483 nan 8.310 nan 0.000 0.495 134 T N 2.150 116.520 114.554 -0.306 0.000 2.942 134 T HA 0.107 4.452 4.350 -0.007 0.000 0.265 134 T C 1.710 176.279 174.700 -0.218 0.000 1.062 134 T CA 0.880 62.833 62.100 -0.245 0.000 1.139 134 T CB -0.352 68.420 68.868 -0.161 0.000 0.883 134 T HN 0.180 nan 8.240 nan 0.000 0.468 135 V N 1.958 121.751 119.914 -0.201 0.000 2.221 135 V HA -0.081 4.035 4.120 -0.007 0.000 0.242 135 V C 2.561 178.560 176.094 -0.158 0.000 1.041 135 V CA 1.492 63.701 62.300 -0.152 0.000 0.995 135 V CB -0.592 31.155 31.823 -0.128 0.000 0.635 135 V HN 0.470 nan 8.190 nan 0.000 0.448 136 L N 0.798 121.902 121.223 -0.198 0.000 2.357 136 L HA -0.201 4.135 4.340 -0.007 0.000 0.220 136 L C 2.156 178.928 176.870 -0.164 0.000 1.123 136 L CA 2.261 57.016 54.840 -0.143 0.000 0.782 136 L CB -1.186 40.788 42.059 -0.142 0.000 0.910 136 L HN 0.686 nan 8.230 nan 0.000 0.442 137 T N -6.493 107.882 114.554 -0.298 0.000 3.040 137 T HA 0.066 4.412 4.350 -0.007 0.000 0.266 137 T C 1.698 176.321 174.700 -0.128 0.000 1.005 137 T CA 0.380 62.332 62.100 -0.247 0.000 0.906 137 T CB 0.387 69.000 68.868 -0.425 0.000 1.082 137 T HN 0.331 nan 8.240 nan 0.000 0.531 138 S N 1.491 117.126 115.700 -0.109 0.000 2.341 138 S HA 0.244 4.710 4.470 -0.007 0.000 0.216 138 S C 0.781 175.358 174.600 -0.038 0.000 1.034 138 S CA 0.040 58.193 58.200 -0.078 0.000 0.964 138 S CB -0.205 62.947 63.200 -0.080 0.000 0.882 138 S HN 0.400 nan 8.310 nan 0.000 0.469 139 K N 0.000 120.385 120.400 -0.025 0.000 2.780 139 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 139 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 139 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543