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 1hab_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 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.686 123.921 121.223 0.020 0.000 2.549 2 L HA 0.494 4.834 4.340 0.001 0.000 0.260 2 L C 0.622 177.498 176.870 0.010 0.000 1.109 2 L CA 0.400 55.257 54.840 0.027 0.000 0.900 2 L CB 2.051 44.137 42.059 0.045 0.000 1.119 2 L HN 0.810 nan 8.230 nan 0.000 0.471 3 S N 2.886 118.588 115.700 0.004 0.000 2.608 3 S HA 0.450 4.920 4.470 0.001 0.000 0.261 3 S C -1.745 172.849 174.600 -0.010 0.000 1.314 3 S CA -0.867 57.331 58.200 -0.003 0.000 0.992 3 S CB 1.092 64.289 63.200 -0.005 0.000 0.935 3 S HN 0.391 nan 8.310 nan 0.000 0.564 4 P HA -0.082 nan 4.420 nan 0.000 0.214 4 P C 1.721 179.008 177.300 -0.021 0.000 1.163 4 P CA 2.124 65.215 63.100 -0.017 0.000 0.883 4 P CB -0.578 31.113 31.700 -0.014 0.000 0.788 5 A N 0.301 123.111 122.820 -0.017 0.000 1.940 5 A HA -0.292 4.028 4.320 0.001 0.000 0.221 5 A C 2.158 179.727 177.584 -0.024 0.000 1.190 5 A CA 2.472 54.498 52.037 -0.019 0.000 0.647 5 A CB -1.570 17.421 19.000 -0.016 0.000 0.821 5 A HN 0.132 nan 8.150 nan 0.000 0.457 6 D N -0.332 120.055 120.400 -0.021 0.000 2.077 6 D HA -0.141 4.500 4.640 0.001 0.000 0.193 6 D C 2.006 178.277 176.300 -0.049 0.000 0.989 6 D CA 1.714 55.700 54.000 -0.024 0.000 0.831 6 D CB -0.342 40.454 40.800 -0.007 0.000 0.979 6 D HN 0.592 nan 8.370 nan 0.000 0.449 7 K N 0.314 120.683 120.400 -0.051 0.000 2.113 7 K HA -0.121 4.199 4.320 0.001 0.000 0.208 7 K C 2.132 178.681 176.600 -0.085 0.000 1.047 7 K CA 1.259 57.496 56.287 -0.083 0.000 0.928 7 K CB -0.480 31.984 32.500 -0.061 0.000 0.716 7 K HN 0.108 nan 8.250 nan 0.000 0.446 8 T N 1.666 116.187 114.554 -0.054 0.000 2.643 8 T HA -0.135 4.215 4.350 0.001 0.000 0.264 8 T C 1.645 176.321 174.700 -0.041 0.000 1.045 8 T CA 1.746 63.821 62.100 -0.042 0.000 1.155 8 T CB -0.483 68.368 68.868 -0.030 0.000 0.863 8 T HN 0.378 nan 8.240 nan 0.000 0.420 9 N N 0.564 119.240 118.700 -0.041 0.000 2.104 9 N HA -0.109 4.632 4.740 0.001 0.000 0.190 9 N C 1.898 177.385 175.510 -0.037 0.000 1.024 9 N CA 0.955 53.985 53.050 -0.033 0.000 0.853 9 N CB -0.353 38.113 38.487 -0.035 0.000 1.008 9 N HN 0.080 nan 8.380 nan 0.000 0.424 10 V N 1.945 121.803 119.914 -0.093 0.000 2.255 10 V HA -0.269 3.852 4.120 0.001 0.000 0.247 10 V C 2.217 178.259 176.094 -0.086 0.000 1.051 10 V CA 1.622 63.820 62.300 -0.171 0.000 1.018 10 V CB -0.412 31.151 31.823 -0.433 0.000 0.641 10 V HN 0.302 nan 8.190 nan 0.000 0.445 11 K N 0.079 120.426 120.400 -0.088 0.000 2.020 11 K HA -0.245 4.075 4.320 0.001 0.000 0.212 11 K C 2.287 178.917 176.600 0.050 0.000 1.050 11 K CA 1.811 58.088 56.287 -0.017 0.000 0.929 11 K CB -0.643 31.838 32.500 -0.033 0.000 0.714 11 K HN 0.498 nan 8.250 nan 0.000 0.443 12 A N 1.434 124.270 122.820 0.027 0.000 1.902 12 A HA -0.126 4.194 4.320 0.001 0.000 0.217 12 A C 2.405 180.027 177.584 0.064 0.000 1.181 12 A CA 2.042 54.101 52.037 0.036 0.000 0.623 12 A CB -0.569 18.441 19.000 0.016 0.000 0.818 12 A HN 0.378 nan 8.150 nan 0.000 0.443 13 A N -1.754 121.127 122.820 0.102 0.000 1.872 13 A HA -0.138 4.182 4.320 0.001 0.000 0.214 13 A C 2.156 179.849 177.584 0.183 0.000 1.187 13 A CA 1.172 53.296 52.037 0.146 0.000 0.614 13 A CB -0.863 18.257 19.000 0.200 0.000 0.826 13 A HN 0.796 nan 8.150 nan 0.000 0.442 14 W N 0.728 122.028 121.300 0.001 0.000 2.402 14 W HA -0.121 4.539 4.660 0.001 0.000 0.286 14 W C 2.159 178.691 176.519 0.021 0.000 1.221 14 W CA 1.194 58.551 57.345 0.021 0.000 1.257 14 W CB -0.314 29.134 29.460 -0.021 0.000 1.120 14 W HN 0.436 nan 8.180 nan 0.000 0.551 15 G N 0.776 109.638 108.800 0.102 0.000 2.545 15 G HA2 -0.329 3.632 3.960 0.001 0.000 0.217 15 G HA3 -0.329 3.632 3.960 0.001 0.000 0.217 15 G C 1.565 176.439 174.900 -0.043 0.000 1.218 15 G CA 1.022 46.138 45.100 0.027 0.000 0.787 15 G HN 0.016 nan 8.290 nan 0.000 0.571 16 K N 0.294 120.676 120.400 -0.031 0.000 2.442 16 K HA -0.012 4.308 4.320 0.001 0.000 0.199 16 K C 2.532 179.068 176.600 -0.107 0.000 1.044 16 K CA 0.540 56.797 56.287 -0.050 0.000 0.941 16 K CB -0.242 32.249 32.500 -0.014 0.000 0.759 16 K HN 0.300 nan 8.250 nan 0.000 0.472 17 V N -0.132 119.664 119.914 -0.196 0.000 2.283 17 V HA -0.109 4.012 4.120 0.001 0.000 0.243 17 V C 1.755 177.680 176.094 -0.281 0.000 1.039 17 V CA 1.431 63.546 62.300 -0.308 0.000 1.016 17 V CB -0.935 30.403 31.823 -0.809 0.000 0.650 17 V HN 0.619 nan 8.190 nan 0.000 0.449 18 G N 0.371 109.020 108.800 -0.252 0.000 2.627 18 G HA2 -0.347 3.614 3.960 0.001 0.000 0.312 18 G HA3 -0.347 3.614 3.960 0.001 0.000 0.312 18 G C 1.197 176.012 174.900 -0.143 0.000 1.299 18 G CA 0.877 45.893 45.100 -0.140 0.000 0.989 18 G HN 1.074 nan 8.290 nan 0.000 0.547 19 A N -1.519 121.264 122.820 -0.060 0.000 2.024 19 A HA -0.065 4.256 4.320 0.001 0.000 0.220 19 A C 1.929 179.350 177.584 -0.271 0.000 1.164 19 A CA 2.226 54.187 52.037 -0.127 0.000 0.643 19 A CB -0.729 18.196 19.000 -0.126 0.000 0.806 19 A HN 0.782 nan 8.150 nan 0.000 0.451 20 H N -0.539 118.244 119.070 -0.477 0.000 2.518 20 H HA -0.011 4.546 4.556 0.001 0.000 0.289 20 H C 2.460 177.265 175.328 -0.871 0.000 1.051 20 H CA 0.640 56.182 56.048 -0.845 0.000 1.280 20 H CB -0.163 28.765 29.762 -1.390 0.000 1.380 20 H HN 0.595 nan 8.280 nan 0.000 0.566 21 A N 1.402 123.961 122.820 -0.434 0.000 1.923 21 A HA -0.287 4.033 4.320 0.001 0.000 0.222 21 A C 2.799 180.316 177.584 -0.111 0.000 1.258 21 A CA 2.140 54.023 52.037 -0.256 0.000 0.670 21 A CB -1.439 17.468 19.000 -0.155 0.000 0.834 21 A HN 0.513 nan 8.150 nan 0.000 0.470 22 G N 0.022 108.747 108.800 -0.125 0.000 2.459 22 G HA2 -0.271 3.689 3.960 0.001 0.000 0.217 22 G HA3 -0.271 3.689 3.960 0.001 0.000 0.217 22 G C 1.408 176.269 174.900 -0.065 0.000 1.183 22 G CA 1.317 46.378 45.100 -0.065 0.000 0.776 22 G HN 0.856 nan 8.290 nan 0.000 0.552 23 E N -0.857 119.249 120.200 -0.156 0.000 2.150 23 E HA -0.139 4.212 4.350 0.001 0.000 0.193 23 E C 2.165 178.783 176.600 0.031 0.000 0.985 23 E CA 0.867 57.212 56.400 -0.092 0.000 0.814 23 E CB -0.424 29.187 29.700 -0.148 0.000 0.752 23 E HN 0.445 nan 8.360 nan 0.000 0.466 24 Y N 1.741 121.969 120.300 -0.121 0.000 2.163 24 Y HA 0.018 4.568 4.550 0.001 0.000 0.288 24 Y C 2.809 178.679 175.900 -0.049 0.000 1.136 24 Y CA 0.891 58.900 58.100 -0.151 0.000 1.147 24 Y CB -1.231 37.107 38.460 -0.204 0.000 0.987 24 Y HN 0.207 nan 8.280 nan 0.000 0.509 25 G N -0.305 108.594 108.800 0.165 0.000 2.446 25 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 25 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 25 G C 1.978 176.927 174.900 0.081 0.000 1.168 25 G CA 1.434 46.616 45.100 0.136 0.000 0.771 25 G HN 0.470 nan 8.290 nan 0.000 0.551 26 A N 0.526 123.386 122.820 0.067 0.000 1.902 26 A HA -0.051 4.270 4.320 0.001 0.000 0.217 26 A C 2.141 179.742 177.584 0.028 0.000 1.181 26 A CA 2.059 54.127 52.037 0.050 0.000 0.623 26 A CB -0.509 18.512 19.000 0.035 0.000 0.818 26 A HN 0.485 nan 8.150 nan 0.000 0.443 27 E N -0.223 120.004 120.200 0.046 0.000 2.038 27 E HA -0.195 4.155 4.350 0.001 0.000 0.195 27 E C 2.219 178.814 176.600 -0.007 0.000 1.000 27 E CA 1.199 57.620 56.400 0.034 0.000 0.803 27 E CB -0.276 29.463 29.700 0.064 0.000 0.750 27 E HN 0.552 nan 8.360 nan 0.000 0.448 28 A N 0.799 123.613 122.820 -0.009 0.000 1.908 28 A HA -0.195 4.126 4.320 0.001 0.000 0.218 28 A C 2.184 179.689 177.584 -0.133 0.000 1.181 28 A CA 1.315 53.323 52.037 -0.049 0.000 0.627 28 A CB -0.681 18.311 19.000 -0.015 0.000 0.818 28 A HN 0.284 nan 8.150 nan 0.000 0.445 29 L N -0.961 120.160 121.223 -0.170 0.000 1.976 29 L HA -0.231 4.109 4.340 0.001 0.000 0.209 29 L C 2.673 179.232 176.870 -0.517 0.000 1.071 29 L CA 2.022 56.595 54.840 -0.445 0.000 0.746 29 L CB -0.560 41.300 42.059 -0.331 0.000 0.890 29 L HN 0.639 nan 8.230 nan 0.000 0.432 30 E N 0.180 120.295 120.200 -0.141 0.000 2.130 30 E HA -0.298 4.053 4.350 0.001 0.000 0.196 30 E C 2.299 178.889 176.600 -0.017 0.000 0.998 30 E CA 1.495 57.914 56.400 0.031 0.000 0.806 30 E CB -0.010 29.704 29.700 0.024 0.000 0.738 30 E HN 0.236 nan 8.360 nan 0.000 0.459 31 R N -0.273 120.187 120.500 -0.066 0.000 2.073 31 R HA -0.123 4.217 4.340 0.001 0.000 0.234 31 R C 2.570 178.826 176.300 -0.074 0.000 1.134 31 R CA 1.912 57.979 56.100 -0.056 0.000 0.952 31 R CB -0.285 29.982 30.300 -0.056 0.000 0.850 31 R HN 0.376 nan 8.270 nan 0.000 0.433 32 M N -0.405 119.122 119.600 -0.122 0.000 2.086 32 M HA -0.159 4.322 4.480 0.001 0.000 0.261 32 M C 1.317 177.597 176.300 -0.034 0.000 1.067 32 M CA 1.766 57.044 55.300 -0.036 0.000 1.116 32 M CB -0.083 32.369 32.600 -0.248 0.000 1.348 32 M HN 0.028 nan 8.290 nan 0.000 0.407 33 F N 0.500 120.474 119.950 0.040 0.000 2.171 33 F HA -0.142 4.385 4.527 0.000 0.000 0.300 33 F C 2.064 177.868 175.800 0.007 0.000 1.090 33 F CA 1.147 59.161 58.000 0.023 0.000 1.293 33 F CB -1.116 37.861 39.000 -0.039 0.000 1.013 33 F HN 0.155 nan 8.300 nan 0.000 0.486 34 L N -0.654 120.647 121.223 0.131 0.000 2.044 34 L HA -0.170 4.171 4.340 0.001 0.000 0.205 34 L C 2.395 179.210 176.870 -0.092 0.000 1.075 34 L CA 1.600 56.464 54.840 0.038 0.000 0.747 34 L CB -0.693 41.378 42.059 0.020 0.000 0.903 34 L HN -0.026 nan 8.230 nan 0.000 0.435 35 S N -1.274 114.269 115.700 -0.263 0.000 2.461 35 S HA 0.071 4.541 4.470 0.001 0.000 0.228 35 S C 0.078 174.097 174.600 -0.968 0.000 1.005 35 S CA 0.441 58.230 58.200 -0.685 0.000 0.942 35 S CB -0.119 62.523 63.200 -0.930 0.000 0.776 35 S HN 0.203 nan 8.310 nan 0.000 0.514 36 F N 1.476 121.465 119.950 0.066 0.000 2.660 36 F HA 0.381 4.908 4.527 0.000 0.000 0.352 36 F C -2.026 173.852 175.800 0.130 0.000 1.257 36 F CA -2.658 55.388 58.000 0.078 0.000 1.200 36 F CB 0.989 40.021 39.000 0.054 0.000 1.473 36 F HN -0.113 nan 8.300 nan 0.000 0.561 37 P HA -0.227 nan 4.420 nan 0.000 0.216 37 P C 1.783 179.227 177.300 0.239 0.000 1.154 37 P CA 1.733 64.957 63.100 0.207 0.000 0.865 37 P CB 0.158 31.934 31.700 0.127 0.000 0.789 38 T N -0.199 114.489 114.554 0.225 0.000 2.836 38 T HA -0.157 4.193 4.350 0.001 0.000 0.268 38 T C 1.564 176.444 174.700 0.299 0.000 1.080 38 T CA 2.262 64.491 62.100 0.214 0.000 1.128 38 T CB -0.880 68.107 68.868 0.198 0.000 0.839 38 T HN 0.430 nan 8.240 nan 0.000 0.507 39 T N -1.084 113.696 114.554 0.378 0.000 3.081 39 T HA 0.165 4.515 4.350 0.001 0.000 0.255 39 T C 1.687 176.785 174.700 0.662 0.000 1.113 39 T CA 0.231 62.632 62.100 0.502 0.000 1.082 39 T CB -0.049 69.069 68.868 0.416 0.000 0.939 39 T HN 0.383 nan 8.240 nan 0.000 0.506 40 K N 1.048 121.729 120.400 0.470 0.000 2.147 40 K HA -0.068 4.252 4.320 0.001 0.000 0.205 40 K C 2.335 179.106 176.600 0.285 0.000 1.049 40 K CA 1.390 57.835 56.287 0.263 0.000 0.936 40 K CB -0.630 31.921 32.500 0.086 0.000 0.722 40 K HN 0.264 nan 8.250 nan 0.000 0.446 41 T N 0.606 115.304 114.554 0.239 0.000 2.792 41 T HA -0.185 4.165 4.350 0.001 0.000 0.268 41 T C 0.971 175.642 174.700 -0.049 0.000 1.059 41 T CA 1.435 63.573 62.100 0.063 0.000 1.136 41 T CB -0.236 68.627 68.868 -0.009 0.000 0.846 41 T HN 0.263 nan 8.240 nan 0.000 0.489 42 Y N -1.206 119.077 120.300 -0.028 0.000 2.466 42 Y HA 0.331 4.881 4.550 0.001 0.000 0.272 42 Y C 0.336 175.864 175.900 -0.620 0.000 1.169 42 Y CA -0.424 57.471 58.100 -0.341 0.000 1.285 42 Y CB 0.186 38.334 38.460 -0.520 0.000 1.078 42 Y HN 0.168 nan 8.280 nan 0.000 0.523 43 F N -0.283 119.701 119.950 0.056 0.000 2.679 43 F HA 0.337 4.864 4.527 0.000 0.000 0.354 43 F C -1.896 173.925 175.800 0.036 0.000 1.423 43 F CA -2.393 55.517 58.000 -0.150 0.000 1.141 43 F CB 0.544 39.174 39.000 -0.617 0.000 1.168 43 F HN -0.092 nan 8.300 nan 0.000 0.530 44 P HA -0.219 nan 4.420 nan 0.000 0.214 44 P C 1.556 179.068 177.300 0.354 0.000 1.163 44 P CA 1.818 65.082 63.100 0.273 0.000 0.883 44 P CB -0.171 31.621 31.700 0.154 0.000 0.788 45 H N -2.517 116.655 119.070 0.170 0.000 2.567 45 H HA 0.073 4.630 4.556 0.001 0.000 0.276 45 H C 0.364 175.839 175.328 0.245 0.000 1.016 45 H CA -0.254 55.903 56.048 0.182 0.000 1.186 45 H CB -1.577 28.298 29.762 0.189 0.000 1.351 45 H HN 0.096 nan 8.280 nan 0.000 0.605 46 F N 1.593 121.445 119.950 -0.163 0.000 2.377 46 F HA 0.249 4.776 4.527 0.001 0.000 0.328 46 F C 0.492 176.215 175.800 -0.129 0.000 1.094 46 F CA -1.305 56.571 58.000 -0.207 0.000 1.093 46 F CB 1.183 40.028 39.000 -0.259 0.000 1.214 46 F HN -0.049 nan 8.300 nan 0.000 0.518 47 D N 2.629 122.985 120.400 -0.074 0.000 2.396 47 D HA 0.225 4.866 4.640 0.001 0.000 0.225 47 D C -0.444 175.833 176.300 -0.038 0.000 1.121 47 D CA -0.127 53.835 54.000 -0.063 0.000 0.853 47 D CB 0.565 41.302 40.800 -0.105 0.000 1.043 47 D HN 0.166 nan 8.370 nan 0.000 0.500 48 L N 3.313 124.500 121.223 -0.058 0.000 3.034 48 L HA 0.180 4.520 4.340 0.001 0.000 0.245 48 L C 0.804 177.639 176.870 -0.057 0.000 1.295 48 L CA -0.250 54.506 54.840 -0.141 0.000 1.068 48 L CB -0.994 40.857 42.059 -0.346 0.000 1.426 48 L HN 0.326 nan 8.230 nan 0.000 0.531 49 S N -2.622 113.066 115.700 -0.020 0.000 2.645 49 S HA 0.109 4.580 4.470 0.001 0.000 0.266 49 S C 1.487 176.108 174.600 0.034 0.000 1.258 49 S CA 0.021 58.234 58.200 0.021 0.000 0.990 49 S CB 0.800 64.013 63.200 0.022 0.000 0.967 49 S HN 0.496 nan 8.310 nan 0.000 0.556 50 H N 1.492 120.575 119.070 0.022 0.000 2.431 50 H HA 0.003 4.560 4.556 0.001 0.000 0.297 50 H C 1.202 176.548 175.328 0.031 0.000 1.115 50 H CA 2.010 58.076 56.048 0.030 0.000 1.277 50 H CB -0.496 29.280 29.762 0.023 0.000 1.372 50 H HN 0.740 nan 8.280 nan 0.000 0.516 51 G N -0.182 108.589 108.800 -0.048 0.000 4.959 51 G HA2 0.170 4.130 3.960 0.001 0.000 0.297 51 G HA3 0.170 4.130 3.960 0.001 0.000 0.297 51 G C -0.820 174.053 174.900 -0.045 0.000 1.351 51 G CA 0.049 45.103 45.100 -0.075 0.000 1.016 51 G HN 0.428 nan 8.290 nan 0.000 0.592 52 S N 0.460 116.127 115.700 -0.054 0.000 2.510 52 S HA 0.445 4.916 4.470 0.001 0.000 0.279 52 S C 1.664 176.234 174.600 -0.050 0.000 1.284 52 S CA 0.324 58.494 58.200 -0.051 0.000 1.059 52 S CB 1.297 64.465 63.200 -0.053 0.000 0.901 52 S HN 0.734 nan 8.310 nan 0.000 0.491 53 A N 4.095 126.879 122.820 -0.060 0.000 2.172 53 A HA -0.007 4.313 4.320 0.001 0.000 0.216 53 A C 2.107 179.655 177.584 -0.060 0.000 1.154 53 A CA 1.004 53.012 52.037 -0.048 0.000 0.701 53 A CB -0.427 18.544 19.000 -0.048 0.000 0.789 53 A HN 0.941 nan 8.150 nan 0.000 0.465 54 Q N -0.736 118.989 119.800 -0.125 0.000 2.033 54 Q HA -0.069 4.272 4.340 0.001 0.000 0.196 54 Q C 2.066 178.081 176.000 0.024 0.000 0.970 54 Q CA 1.518 57.187 55.803 -0.224 0.000 0.828 54 Q CB -0.131 28.223 28.738 -0.642 0.000 0.895 54 Q HN 0.471 nan 8.270 nan 0.000 0.440 55 V N 1.146 121.102 119.914 0.070 0.000 2.407 55 V HA -0.267 3.854 4.120 0.001 0.000 0.248 55 V C 1.998 178.178 176.094 0.143 0.000 1.055 55 V CA 1.671 64.087 62.300 0.193 0.000 1.049 55 V CB -0.419 31.482 31.823 0.131 0.000 0.662 55 V HN 0.193 nan 8.190 nan 0.000 0.455 56 K N 1.116 121.553 120.400 0.061 0.000 2.002 56 K HA -0.073 4.248 4.320 0.001 0.000 0.209 56 K C 2.211 178.850 176.600 0.066 0.000 1.048 56 K CA 1.596 57.906 56.287 0.039 0.000 0.930 56 K CB -1.322 31.180 32.500 0.002 0.000 0.714 56 K HN 0.468 nan 8.250 nan 0.000 0.438 57 G N -0.701 108.143 108.800 0.073 0.000 2.418 57 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 57 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 57 G C 1.516 176.513 174.900 0.161 0.000 1.158 57 G CA 1.306 46.459 45.100 0.089 0.000 0.771 57 G HN 0.401 nan 8.290 nan 0.000 0.545 58 H N 0.531 119.693 119.070 0.154 0.000 2.326 58 H HA 0.033 4.589 4.556 0.001 0.000 0.301 58 H C 2.786 178.199 175.328 0.142 0.000 1.081 58 H CA 1.788 57.961 56.048 0.209 0.000 1.334 58 H CB -0.529 29.438 29.762 0.342 0.000 1.385 58 H HN 0.251 nan 8.280 nan 0.000 0.504 59 G N 0.482 109.391 108.800 0.181 0.000 2.505 59 G HA2 -0.428 3.532 3.960 0.001 0.000 0.220 59 G HA3 -0.428 3.532 3.960 0.001 0.000 0.220 59 G C 1.711 176.649 174.900 0.063 0.000 1.145 59 G CA 1.289 46.451 45.100 0.103 0.000 0.761 59 G HN 0.459 nan 8.290 nan 0.000 0.571 60 K N 0.446 120.876 120.400 0.049 0.000 2.002 60 K HA -0.075 4.246 4.320 0.001 0.000 0.209 60 K C 2.553 179.172 176.600 0.032 0.000 1.048 60 K CA 1.412 57.719 56.287 0.034 0.000 0.930 60 K CB -0.175 32.338 32.500 0.022 0.000 0.714 60 K HN 0.157 nan 8.250 nan 0.000 0.438 61 K N 0.392 120.791 120.400 -0.003 0.000 2.020 61 K HA -0.166 4.154 4.320 0.001 0.000 0.212 61 K C 2.134 178.719 176.600 -0.025 0.000 1.050 61 K CA 1.821 58.087 56.287 -0.034 0.000 0.929 61 K CB -0.497 31.933 32.500 -0.117 0.000 0.714 61 K HN 0.059 nan 8.250 nan 0.000 0.443 62 V N 1.528 121.408 119.914 -0.057 0.000 2.255 62 V HA -0.300 3.820 4.120 0.001 0.000 0.247 62 V C 2.526 178.669 176.094 0.082 0.000 1.051 62 V CA 2.141 64.442 62.300 0.002 0.000 1.018 62 V CB -0.846 30.992 31.823 0.025 0.000 0.641 62 V HN 0.392 nan 8.190 nan 0.000 0.445 63 A N -0.178 122.722 122.820 0.132 0.000 1.883 63 A HA -0.286 4.034 4.320 0.001 0.000 0.217 63 A C 1.996 179.728 177.584 0.246 0.000 1.186 63 A CA 2.190 54.381 52.037 0.257 0.000 0.624 63 A CB -0.797 18.337 19.000 0.223 0.000 0.822 63 A HN 0.543 nan 8.150 nan 0.000 0.444 64 D N -0.045 120.446 120.400 0.151 0.000 2.133 64 D HA -0.102 4.539 4.640 0.001 0.000 0.195 64 D C 2.195 178.570 176.300 0.125 0.000 0.997 64 D CA 1.673 55.752 54.000 0.132 0.000 0.840 64 D CB -0.396 40.453 40.800 0.081 0.000 0.947 64 D HN 0.440 nan 8.370 nan 0.000 0.452 65 A N 0.205 123.080 122.820 0.091 0.000 1.930 65 A HA -0.085 4.236 4.320 0.001 0.000 0.217 65 A C 2.378 179.997 177.584 0.058 0.000 1.175 65 A CA 0.764 52.838 52.037 0.063 0.000 0.627 65 A CB -0.694 18.329 19.000 0.039 0.000 0.815 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 L N -0.658 120.603 121.223 0.064 0.000 2.017 66 L HA -0.183 4.157 4.340 0.001 0.000 0.208 66 L C 2.828 179.677 176.870 -0.034 0.000 1.073 66 L CA 1.850 56.677 54.840 -0.022 0.000 0.745 66 L CB -0.886 41.136 42.059 -0.062 0.000 0.894 66 L HN 0.352 nan 8.230 nan 0.000 0.432 67 T N -0.868 113.780 114.554 0.157 0.000 2.720 67 T HA -0.235 4.115 4.350 0.001 0.000 0.268 67 T C 1.745 176.528 174.700 0.139 0.000 1.037 67 T CA 1.694 63.931 62.100 0.228 0.000 1.144 67 T CB -0.425 68.641 68.868 0.329 0.000 0.864 67 T HN 0.383 nan 8.240 nan 0.000 0.444 68 N N 0.880 119.672 118.700 0.153 0.000 2.104 68 N HA -0.144 4.596 4.740 0.001 0.000 0.190 68 N C 2.112 177.765 175.510 0.239 0.000 1.024 68 N CA 1.342 54.511 53.050 0.199 0.000 0.853 68 N CB -0.162 38.415 38.487 0.150 0.000 1.008 68 N HN 0.399 nan 8.380 nan 0.000 0.424 69 A N 0.776 123.687 122.820 0.152 0.000 1.930 69 A HA -0.047 4.273 4.320 0.001 0.000 0.217 69 A C 2.471 180.169 177.584 0.190 0.000 1.175 69 A CA 0.949 53.090 52.037 0.173 0.000 0.627 69 A CB -0.779 18.298 19.000 0.128 0.000 0.815 69 A HN 0.198 nan 8.150 nan 0.000 0.443 70 V N -0.098 119.872 119.914 0.092 0.000 2.255 70 V HA -0.302 3.819 4.120 0.001 0.000 0.247 70 V C 3.091 179.156 176.094 -0.049 0.000 1.051 70 V CA 2.182 64.415 62.300 -0.112 0.000 1.018 70 V CB -1.118 30.562 31.823 -0.239 0.000 0.641 70 V HN 0.630 nan 8.190 nan 0.000 0.445 71 A N -0.670 122.142 122.820 -0.014 0.000 1.917 71 A HA -0.251 4.069 4.320 0.001 0.000 0.219 71 A C 1.569 179.014 177.584 -0.232 0.000 1.182 71 A CA 2.217 54.182 52.037 -0.120 0.000 0.633 71 A CB -0.698 18.212 19.000 -0.148 0.000 0.819 71 A HN 0.801 nan 8.150 nan 0.000 0.448 72 H N -1.594 117.487 119.070 0.018 0.000 2.539 72 H HA 0.395 4.951 4.556 0.001 0.000 0.293 72 H C 1.089 176.431 175.328 0.024 0.000 1.156 72 H CA -0.120 55.939 56.048 0.017 0.000 1.012 72 H CB 0.052 29.825 29.762 0.017 0.000 1.600 72 H HN 0.115 nan 8.280 nan 0.000 0.538 73 V N 0.303 120.270 119.914 0.088 0.000 2.511 73 V HA -0.281 3.840 4.120 0.001 0.000 0.257 73 V C 1.142 177.284 176.094 0.080 0.000 1.088 73 V CA 2.148 64.501 62.300 0.088 0.000 1.098 73 V CB -0.041 31.788 31.823 0.009 0.000 0.674 73 V HN 0.636 nan 8.190 nan 0.000 0.470 74 D N -1.664 118.773 120.400 0.062 0.000 2.395 74 D HA 0.103 4.743 4.640 0.001 0.000 0.213 74 D C 0.589 176.918 176.300 0.048 0.000 1.110 74 D CA 0.285 54.311 54.000 0.045 0.000 0.835 74 D CB 0.549 41.366 40.800 0.027 0.000 0.965 74 D HN 0.449 nan 8.370 nan 0.000 0.505 75 D N -0.419 120.025 120.400 0.073 0.000 2.673 75 D HA 0.132 4.772 4.640 0.001 0.000 0.278 75 D C 1.878 178.201 176.300 0.039 0.000 1.393 75 D CA -0.001 54.034 54.000 0.059 0.000 0.805 75 D CB 0.391 41.243 40.800 0.086 0.000 1.110 75 D HN -0.138 nan 8.370 nan 0.000 0.476 76 M N 0.672 120.296 119.600 0.040 0.000 2.110 76 M HA -0.113 4.367 4.480 0.001 0.000 0.257 76 M C -0.673 175.608 176.300 -0.032 0.000 1.071 76 M CA 1.811 57.116 55.300 0.008 0.000 1.096 76 M CB -2.060 30.536 32.600 -0.006 0.000 1.300 76 M HN 0.072 nan 8.290 nan 0.000 0.411 77 P HA -0.198 nan 4.420 nan 0.000 0.217 77 P C 0.844 178.118 177.300 -0.044 0.000 1.151 77 P CA 2.039 65.111 63.100 -0.047 0.000 0.849 77 P CB -0.343 31.335 31.700 -0.036 0.000 0.787 78 N N -0.215 118.463 118.700 -0.037 0.000 2.278 78 N HA 0.017 4.758 4.740 0.001 0.000 0.181 78 N C 1.865 177.326 175.510 -0.081 0.000 1.023 78 N CA 1.071 54.092 53.050 -0.048 0.000 0.862 78 N CB -0.750 37.716 38.487 -0.035 0.000 1.003 78 N HN -0.102 nan 8.380 nan 0.000 0.431 79 A N 0.196 122.948 122.820 -0.113 0.000 2.131 79 A HA -0.015 4.305 4.320 0.001 0.000 0.220 79 A C 1.696 179.215 177.584 -0.109 0.000 1.158 79 A CA 0.925 52.846 52.037 -0.194 0.000 0.665 79 A CB -0.559 18.273 19.000 -0.281 0.000 0.795 79 A HN 0.402 nan 8.150 nan 0.000 0.460 80 L N -0.685 120.495 121.223 -0.072 0.000 2.640 80 L HA 0.018 4.358 4.340 0.001 0.000 0.230 80 L C 2.145 178.993 176.870 -0.037 0.000 1.123 80 L CA 0.447 55.255 54.840 -0.053 0.000 0.900 80 L CB -0.170 41.848 42.059 -0.068 0.000 1.146 80 L HN 0.302 nan 8.230 nan 0.000 0.484 81 S N 1.756 117.433 115.700 -0.039 0.000 2.412 81 S HA -0.389 4.081 4.470 0.001 0.000 0.246 81 S C 2.288 176.886 174.600 -0.003 0.000 1.073 81 S CA 1.923 60.108 58.200 -0.025 0.000 1.186 81 S CB -0.656 62.531 63.200 -0.021 0.000 1.084 81 S HN 0.541 nan 8.310 nan 0.000 0.434 82 A N 1.949 124.771 122.820 0.004 0.000 1.903 82 A HA -0.115 4.205 4.320 0.001 0.000 0.219 82 A C 2.175 179.785 177.584 0.043 0.000 1.191 82 A CA 1.775 53.824 52.037 0.021 0.000 0.638 82 A CB -0.845 18.165 19.000 0.017 0.000 0.823 82 A HN 0.390 nan 8.150 nan 0.000 0.451 83 L N -0.304 120.957 121.223 0.063 0.000 2.046 83 L HA -0.119 4.221 4.340 0.001 0.000 0.208 83 L C 2.821 179.808 176.870 0.195 0.000 1.077 83 L CA 2.201 57.135 54.840 0.158 0.000 0.747 83 L CB -1.752 40.397 42.059 0.150 0.000 0.896 83 L HN 0.529 nan 8.230 nan 0.000 0.432 84 S N -0.359 115.374 115.700 0.055 0.000 2.370 84 S HA -0.248 4.222 4.470 0.001 0.000 0.226 84 S C 1.729 176.300 174.600 -0.049 0.000 1.033 84 S CA 1.898 60.078 58.200 -0.032 0.000 1.011 84 S CB -0.131 63.013 63.200 -0.094 0.000 0.852 84 S HN 0.463 nan 8.310 nan 0.000 0.457 85 D N 0.137 120.542 120.400 0.009 0.000 2.084 85 D HA -0.102 4.538 4.640 0.001 0.000 0.194 85 D C 1.944 178.277 176.300 0.056 0.000 0.990 85 D CA 1.313 55.362 54.000 0.081 0.000 0.826 85 D CB -0.226 40.643 40.800 0.115 0.000 0.971 85 D HN 0.351 nan 8.370 nan 0.000 0.453 86 L N -0.188 121.048 121.223 0.022 0.000 2.079 86 L HA -0.159 4.182 4.340 0.001 0.000 0.210 86 L C 1.604 178.403 176.870 -0.117 0.000 1.081 86 L CA 1.982 56.787 54.840 -0.057 0.000 0.752 86 L CB -0.678 41.309 42.059 -0.121 0.000 0.896 86 L HN 0.167 nan 8.230 nan 0.000 0.433 87 H N -0.924 118.149 119.070 0.005 0.000 2.403 87 H HA 0.202 4.758 4.556 0.001 0.000 0.298 87 H C 2.081 177.378 175.328 -0.052 0.000 1.059 87 H CA 1.254 57.319 56.048 0.029 0.000 1.363 87 H CB -0.082 29.753 29.762 0.121 0.000 1.410 87 H HN 0.509 nan 8.280 nan 0.000 0.528 88 A N 0.507 123.214 122.820 -0.189 0.000 1.831 88 A HA -0.101 4.219 4.320 0.001 0.000 0.213 88 A C 1.793 179.308 177.584 -0.114 0.000 1.223 88 A CA 1.142 52.866 52.037 -0.522 0.000 0.604 88 A CB -0.486 17.913 19.000 -1.001 0.000 0.878 88 A HN 0.380 nan 8.150 nan 0.000 0.450 89 H N 0.053 119.128 119.070 0.009 0.000 2.276 89 H HA -0.089 4.467 4.556 0.001 0.000 0.301 89 H C 2.141 177.500 175.328 0.052 0.000 1.073 89 H CA 2.000 58.081 56.048 0.054 0.000 1.311 89 H CB -0.356 29.417 29.762 0.019 0.000 1.379 89 H HN 0.597 nan 8.280 nan 0.000 0.494 90 K N 1.190 121.688 120.400 0.163 0.000 2.044 90 K HA -0.016 4.305 4.320 0.001 0.000 0.204 90 K C 2.066 178.706 176.600 0.065 0.000 1.049 90 K CA 1.047 57.385 56.287 0.085 0.000 0.945 90 K CB -0.303 32.219 32.500 0.037 0.000 0.724 90 K HN 0.133 nan 8.250 nan 0.000 0.440 91 L N -0.298 120.959 121.223 0.056 0.000 2.416 91 L HA 0.287 4.628 4.340 0.001 0.000 0.216 91 L C 0.217 177.204 176.870 0.196 0.000 1.098 91 L CA -0.155 54.736 54.840 0.085 0.000 0.840 91 L CB -0.094 41.982 42.059 0.027 0.000 0.981 91 L HN 0.108 nan 8.230 nan 0.000 0.462 92 R N 0.273 120.917 120.500 0.240 0.000 3.152 92 R HA -0.121 4.219 4.340 0.001 0.000 0.252 92 R C -0.985 175.588 176.300 0.455 0.000 0.930 92 R CA 0.071 56.396 56.100 0.376 0.000 0.642 92 R CB -1.756 28.688 30.300 0.240 0.000 1.205 92 R HN 0.018 nan 8.270 nan 0.000 0.452 93 V N 1.245 121.448 119.914 0.482 0.000 2.583 93 V HA 0.080 4.201 4.120 0.001 0.000 0.287 93 V C 0.936 177.266 176.094 0.393 0.000 1.051 93 V CA -0.412 62.101 62.300 0.355 0.000 1.010 93 V CB 1.474 33.270 31.823 -0.044 0.000 0.988 93 V HN 0.318 nan 8.190 nan 0.000 0.478 94 D N 7.151 127.740 120.400 0.316 0.000 2.412 94 D HA 0.061 4.701 4.640 0.001 0.000 0.257 94 D C -1.319 175.114 176.300 0.223 0.000 1.217 94 D CA -1.563 52.557 54.000 0.200 0.000 0.897 94 D CB 1.738 42.630 40.800 0.153 0.000 1.132 94 D HN 0.247 nan 8.370 nan 0.000 0.493 95 P HA -0.221 nan 4.420 nan 0.000 0.218 95 P C 1.716 179.199 177.300 0.304 0.000 1.150 95 P CA 0.480 63.836 63.100 0.427 0.000 0.841 95 P CB 0.239 32.083 31.700 0.241 0.000 0.784 96 V N -0.165 119.831 119.914 0.135 0.000 2.324 96 V HA -0.312 3.808 4.120 0.001 0.000 0.250 96 V C 1.945 178.031 176.094 -0.012 0.000 1.060 96 V CA 2.401 64.729 62.300 0.046 0.000 1.042 96 V CB -1.454 30.380 31.823 0.018 0.000 0.650 96 V HN 0.165 nan 8.190 nan 0.000 0.450 97 N N -0.822 117.842 118.700 -0.060 0.000 2.289 97 N HA -0.129 4.612 4.740 0.001 0.000 0.184 97 N C 1.566 176.890 175.510 -0.310 0.000 1.016 97 N CA 1.254 54.165 53.050 -0.230 0.000 0.872 97 N CB -0.268 38.002 38.487 -0.362 0.000 0.973 97 N HN 0.485 nan 8.380 nan 0.000 0.433 98 F N 1.348 121.233 119.950 -0.108 0.000 2.171 98 F HA -0.081 4.446 4.527 0.001 0.000 0.300 98 F C 2.020 177.750 175.800 -0.115 0.000 1.090 98 F CA 1.045 58.974 58.000 -0.119 0.000 1.293 98 F CB -0.137 38.794 39.000 -0.115 0.000 1.013 98 F HN -0.074 nan 8.300 nan 0.000 0.486 99 K N 0.182 120.605 120.400 0.040 0.000 2.211 99 K HA -0.144 4.177 4.320 0.001 0.000 0.204 99 K C 1.923 178.461 176.600 -0.104 0.000 1.047 99 K CA 1.085 57.357 56.287 -0.025 0.000 0.935 99 K CB -0.276 32.199 32.500 -0.041 0.000 0.728 99 K HN 0.310 nan 8.250 nan 0.000 0.452 100 L N 0.161 121.247 121.223 -0.230 0.000 2.068 100 L HA -0.104 4.237 4.340 0.001 0.000 0.204 100 L C 2.377 179.164 176.870 -0.139 0.000 1.076 100 L CA 0.591 55.192 54.840 -0.399 0.000 0.753 100 L CB -0.555 41.090 42.059 -0.689 0.000 0.910 100 L HN 0.179 nan 8.230 nan 0.000 0.439 101 L N 0.323 121.465 121.223 -0.135 0.000 2.083 101 L HA -0.175 4.165 4.340 0.001 0.000 0.209 101 L C 2.701 179.558 176.870 -0.023 0.000 1.083 101 L CA 2.121 56.906 54.840 -0.091 0.000 0.752 101 L CB -0.482 41.485 42.059 -0.153 0.000 0.899 101 L HN 0.299 nan 8.230 nan 0.000 0.433 102 S N -1.671 114.030 115.700 0.002 0.000 2.368 102 S HA -0.268 4.203 4.470 0.001 0.000 0.224 102 S C 2.051 176.698 174.600 0.078 0.000 1.029 102 S CA 1.040 59.260 58.200 0.033 0.000 0.988 102 S CB -1.071 62.150 63.200 0.035 0.000 0.838 102 S HN 0.762 nan 8.310 nan 0.000 0.462 103 H N 1.258 120.335 119.070 0.011 0.000 2.321 103 H HA -0.034 4.522 4.556 0.001 0.000 0.300 103 H C 1.970 177.328 175.328 0.051 0.000 1.087 103 H CA 1.872 57.947 56.048 0.045 0.000 1.319 103 H CB -1.043 28.752 29.762 0.055 0.000 1.379 103 H HN 0.453 nan 8.280 nan 0.000 0.501 104 C N 0.092 119.385 119.300 -0.013 0.000 2.411 104 C HA -0.092 4.368 4.460 0.001 0.000 0.279 104 C C 2.779 177.702 174.990 -0.111 0.000 1.288 104 C CA 0.699 59.659 59.018 -0.096 0.000 1.764 104 C CB -1.208 26.546 27.740 0.023 0.000 1.974 104 C HN 0.543 nan 8.230 nan 0.000 0.498 105 L N 0.185 121.381 121.223 -0.044 0.000 2.027 105 L HA -0.031 4.310 4.340 0.001 0.000 0.206 105 L C 2.384 179.241 176.870 -0.021 0.000 1.074 105 L CA 1.545 56.392 54.840 0.013 0.000 0.745 105 L CB -1.127 40.978 42.059 0.076 0.000 0.898 105 L HN 0.316 nan 8.230 nan 0.000 0.433 106 L N -1.785 119.410 121.223 -0.047 0.000 1.970 106 L HA -0.268 4.073 4.340 0.001 0.000 0.212 106 L C 2.487 179.160 176.870 -0.328 0.000 1.071 106 L CA 1.189 55.974 54.840 -0.092 0.000 0.751 106 L CB -0.612 41.414 42.059 -0.054 0.000 0.889 106 L HN 0.044 nan 8.230 nan 0.000 0.432 107 V N -0.394 119.299 119.914 -0.370 0.000 2.317 107 V HA -0.374 3.746 4.120 0.001 0.000 0.251 107 V C 2.536 178.436 176.094 -0.324 0.000 1.065 107 V CA 2.494 64.553 62.300 -0.402 0.000 1.049 107 V CB -0.734 30.837 31.823 -0.419 0.000 0.651 107 V HN 0.534 nan 8.190 nan 0.000 0.450 108 T N -0.285 114.131 114.554 -0.230 0.000 2.737 108 T HA -0.112 4.239 4.350 0.001 0.000 0.265 108 T C 1.841 176.401 174.700 -0.233 0.000 1.038 108 T CA 1.250 63.249 62.100 -0.168 0.000 1.144 108 T CB -0.292 68.504 68.868 -0.120 0.000 0.866 108 T HN 0.168 nan 8.240 nan 0.000 0.434 109 L N 1.280 122.373 121.223 -0.216 0.000 2.079 109 L HA -0.011 4.329 4.340 0.001 0.000 0.210 109 L C 2.701 179.402 176.870 -0.282 0.000 1.081 109 L CA 1.603 56.344 54.840 -0.165 0.000 0.752 109 L CB -1.298 40.801 42.059 0.067 0.000 0.896 109 L HN 0.250 nan 8.230 nan 0.000 0.433 110 A N -1.066 121.382 122.820 -0.620 0.000 1.898 110 A HA -0.054 4.266 4.320 0.001 0.000 0.216 110 A C 2.317 179.672 177.584 -0.382 0.000 1.181 110 A CA 1.457 53.004 52.037 -0.817 0.000 0.620 110 A CB -0.794 17.455 19.000 -1.251 0.000 0.819 110 A HN 0.377 nan 8.150 nan 0.000 0.442 111 A N -2.171 120.449 122.820 -0.334 0.000 2.209 111 A HA -0.021 4.299 4.320 0.001 0.000 0.212 111 A C 1.760 179.109 177.584 -0.391 0.000 1.158 111 A CA 1.100 52.956 52.037 -0.302 0.000 0.742 111 A CB -0.604 18.231 19.000 -0.274 0.000 0.790 111 A HN 0.683 nan 8.150 nan 0.000 0.472 112 H N -1.872 117.011 119.070 -0.312 0.000 2.855 112 H HA 0.318 4.875 4.556 0.001 0.000 0.259 112 H C 0.253 175.471 175.328 -0.183 0.000 0.972 112 H CA 0.261 56.121 56.048 -0.313 0.000 1.213 112 H CB 0.569 29.891 29.762 -0.732 0.000 1.451 112 H HN 0.285 nan 8.280 nan 0.000 0.484 113 L N 2.991 124.186 121.223 -0.047 0.000 3.168 113 L HA 0.152 4.493 4.340 0.001 0.000 0.277 113 L C -1.509 175.406 176.870 0.076 0.000 1.308 113 L CA -1.096 53.760 54.840 0.027 0.000 0.976 113 L CB 0.810 42.916 42.059 0.078 0.000 1.383 113 L HN 0.005 nan 8.230 nan 0.000 0.572 114 P HA -0.331 nan 4.420 nan 0.000 0.219 114 P C 1.462 178.812 177.300 0.084 0.000 1.161 114 P CA 2.306 65.436 63.100 0.051 0.000 0.909 114 P CB 0.317 32.016 31.700 -0.002 0.000 0.793 115 A N -0.359 122.491 122.820 0.051 0.000 1.940 115 A HA -0.212 4.109 4.320 0.001 0.000 0.219 115 A C 2.151 179.766 177.584 0.053 0.000 1.176 115 A CA 2.177 54.239 52.037 0.041 0.000 0.631 115 A CB -1.134 17.880 19.000 0.023 0.000 0.814 115 A HN 0.177 nan 8.150 nan 0.000 0.446 116 E N -1.342 118.902 120.200 0.073 0.000 2.190 116 E HA 0.104 4.454 4.350 0.001 0.000 0.191 116 E C 0.421 177.068 176.600 0.078 0.000 0.978 116 E CA -0.016 56.424 56.400 0.067 0.000 0.839 116 E CB -0.247 29.500 29.700 0.078 0.000 0.787 116 E HN 0.524 nan 8.360 nan 0.000 0.473 117 F N 2.697 122.651 119.950 0.006 0.000 2.588 117 F HA -0.002 4.526 4.527 0.001 0.000 0.367 117 F C 0.449 176.273 175.800 0.039 0.000 1.228 117 F CA 0.084 58.091 58.000 0.011 0.000 1.289 117 F CB -0.541 38.444 39.000 -0.026 0.000 1.738 117 F HN -0.180 nan 8.300 nan 0.000 0.680 118 T N 0.872 115.285 114.554 -0.234 0.000 2.936 118 T HA 0.401 4.752 4.350 0.001 0.000 0.282 118 T C -1.721 172.863 174.700 -0.194 0.000 1.003 118 T CA -2.100 59.922 62.100 -0.131 0.000 1.005 118 T CB 1.778 70.602 68.868 -0.074 0.000 1.097 118 T HN -0.053 nan 8.240 nan 0.000 0.532 119 P HA -0.165 nan 4.420 nan 0.000 0.214 119 P C 1.723 178.961 177.300 -0.103 0.000 1.169 119 P CA 2.245 65.301 63.100 -0.073 0.000 0.908 119 P CB -0.465 31.209 31.700 -0.043 0.000 0.791 120 A N -1.026 121.743 122.820 -0.084 0.000 1.902 120 A HA -0.169 4.151 4.320 0.001 0.000 0.217 120 A C 2.388 179.922 177.584 -0.084 0.000 1.181 120 A CA 2.035 54.028 52.037 -0.072 0.000 0.623 120 A CB -1.645 17.323 19.000 -0.052 0.000 0.818 120 A HN 0.056 nan 8.150 nan 0.000 0.443 121 V N -0.655 119.184 119.914 -0.126 0.000 2.323 121 V HA -0.273 3.848 4.120 0.001 0.000 0.244 121 V C 2.386 178.370 176.094 -0.184 0.000 1.041 121 V CA 2.211 64.421 62.300 -0.149 0.000 1.025 121 V CB -1.098 30.611 31.823 -0.190 0.000 0.656 121 V HN 0.861 nan 8.190 nan 0.000 0.451 122 H N 0.437 119.169 119.070 -0.562 0.000 2.289 122 H HA -0.270 4.287 4.556 0.001 0.000 0.294 122 H C 2.241 177.498 175.328 -0.118 0.000 1.095 122 H CA 1.816 57.555 56.048 -0.515 0.000 1.256 122 H CB 0.007 29.465 29.762 -0.505 0.000 1.359 122 H HN 0.412 nan 8.280 nan 0.000 0.487 123 A N -0.000 122.816 122.820 -0.007 0.000 1.908 123 A HA -0.199 4.122 4.320 0.001 0.000 0.218 123 A C 2.604 180.212 177.584 0.041 0.000 1.181 123 A CA 1.919 53.941 52.037 -0.026 0.000 0.627 123 A CB -0.812 18.143 19.000 -0.075 0.000 0.818 123 A HN 0.527 nan 8.150 nan 0.000 0.445 124 S N -0.383 115.333 115.700 0.027 0.000 2.356 124 S HA -0.097 4.373 4.470 0.001 0.000 0.223 124 S C 1.821 176.484 174.600 0.105 0.000 1.032 124 S CA 1.317 59.541 58.200 0.040 0.000 1.005 124 S CB -0.377 62.822 63.200 -0.001 0.000 0.867 124 S HN 0.356 nan 8.310 nan 0.000 0.449 125 L N 2.103 123.404 121.223 0.130 0.000 2.012 125 L HA -0.133 4.207 4.340 0.001 0.000 0.210 125 L C 2.175 179.206 176.870 0.269 0.000 1.073 125 L CA 1.822 56.799 54.840 0.229 0.000 0.748 125 L CB -1.457 40.752 42.059 0.250 0.000 0.891 125 L HN 0.302 nan 8.230 nan 0.000 0.431 126 D N -0.704 119.834 120.400 0.230 0.000 2.133 126 D HA -0.235 4.405 4.640 0.001 0.000 0.195 126 D C 2.143 178.520 176.300 0.129 0.000 0.997 126 D CA 1.514 55.629 54.000 0.192 0.000 0.840 126 D CB 0.156 41.078 40.800 0.204 0.000 0.947 126 D HN 0.233 nan 8.370 nan 0.000 0.452 127 K N -1.064 119.413 120.400 0.128 0.000 2.103 127 K HA -0.078 4.242 4.320 0.001 0.000 0.204 127 K C 1.917 178.592 176.600 0.124 0.000 1.052 127 K CA 0.676 57.019 56.287 0.093 0.000 0.945 127 K CB -0.255 32.291 32.500 0.075 0.000 0.722 127 K HN 0.178 nan 8.250 nan 0.000 0.443 128 F N 2.045 121.987 119.950 -0.013 0.000 2.046 128 F HA -0.181 4.346 4.527 0.001 0.000 0.297 128 F C 1.675 177.443 175.800 -0.053 0.000 1.123 128 F CA 1.410 59.385 58.000 -0.043 0.000 1.199 128 F CB -0.587 38.378 39.000 -0.059 0.000 0.972 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N 0.102 121.195 121.223 -0.216 0.000 2.042 129 L HA -0.237 4.103 4.340 0.001 0.000 0.210 129 L C 2.828 179.544 176.870 -0.256 0.000 1.076 129 L CA 1.271 55.883 54.840 -0.380 0.000 0.749 129 L CB -1.315 40.677 42.059 -0.111 0.000 0.893 129 L HN 0.297 nan 8.230 nan 0.000 0.432 130 A N -0.397 122.353 122.820 -0.117 0.000 1.903 130 A HA -0.284 4.036 4.320 0.001 0.000 0.219 130 A C 2.505 180.007 177.584 -0.137 0.000 1.191 130 A CA 2.533 54.517 52.037 -0.087 0.000 0.638 130 A CB -0.832 18.151 19.000 -0.028 0.000 0.823 130 A HN 0.423 nan 8.150 nan 0.000 0.451 131 S N -0.776 114.839 115.700 -0.142 0.000 2.356 131 S HA -0.131 4.339 4.470 0.001 0.000 0.223 131 S C 1.919 176.382 174.600 -0.228 0.000 1.032 131 S CA 1.380 59.493 58.200 -0.146 0.000 1.005 131 S CB -0.582 62.571 63.200 -0.078 0.000 0.867 131 S HN 0.346 nan 8.310 nan 0.000 0.449 132 V N 1.611 121.311 119.914 -0.357 0.000 2.287 132 V HA -0.194 3.926 4.120 0.001 0.000 0.248 132 V C 2.489 178.385 176.094 -0.329 0.000 1.053 132 V CA 1.994 64.067 62.300 -0.378 0.000 1.027 132 V CB -0.894 30.595 31.823 -0.557 0.000 0.646 132 V HN 0.428 nan 8.190 nan 0.000 0.447 133 S N -0.643 114.867 115.700 -0.317 0.000 2.370 133 S HA -0.218 4.253 4.470 0.001 0.000 0.226 133 S C 2.069 176.379 174.600 -0.483 0.000 1.033 133 S CA 1.984 59.936 58.200 -0.414 0.000 1.011 133 S CB -0.419 62.635 63.200 -0.243 0.000 0.852 133 S HN 0.708 nan 8.310 nan 0.000 0.457 134 T N 1.962 116.335 114.554 -0.303 0.000 2.652 134 T HA -0.091 4.259 4.350 0.001 0.000 0.267 134 T C 1.922 176.466 174.700 -0.260 0.000 1.039 134 T CA 1.366 63.321 62.100 -0.241 0.000 1.153 134 T CB -0.541 68.235 68.868 -0.153 0.000 0.863 134 T HN 0.163 nan 8.240 nan 0.000 0.428 135 V N 1.698 121.469 119.914 -0.237 0.000 2.252 135 V HA -0.149 3.971 4.120 0.001 0.000 0.249 135 V C 2.506 178.433 176.094 -0.277 0.000 1.056 135 V CA 1.534 63.708 62.300 -0.210 0.000 1.022 135 V CB -0.638 31.078 31.823 -0.177 0.000 0.641 135 V HN 0.479 nan 8.190 nan 0.000 0.445 136 L N 0.570 121.564 121.223 -0.383 0.000 2.261 136 L HA -0.132 4.208 4.340 0.001 0.000 0.216 136 L C 2.141 178.698 176.870 -0.521 0.000 1.114 136 L CA 2.091 56.667 54.840 -0.440 0.000 0.777 136 L CB -0.925 40.792 42.059 -0.570 0.000 0.910 136 L HN 0.652 nan 8.230 nan 0.000 0.440 137 T N -5.838 108.382 114.554 -0.558 0.000 3.129 137 T HA 0.062 4.412 4.350 0.001 0.000 0.267 137 T C 1.583 176.074 174.700 -0.349 0.000 1.018 137 T CA 0.353 62.143 62.100 -0.517 0.000 0.903 137 T CB 0.196 68.843 68.868 -0.368 0.000 1.067 137 T HN 0.263 nan 8.240 nan 0.000 0.549 138 S N 1.479 117.012 115.700 -0.280 0.000 2.469 138 S HA -0.007 4.463 4.470 0.001 0.000 0.238 138 S C 1.736 176.234 174.600 -0.171 0.000 0.998 138 S CA 0.443 58.539 58.200 -0.173 0.000 0.957 138 S CB -0.388 62.728 63.200 -0.140 0.000 0.764 138 S HN 0.371 nan 8.310 nan 0.000 0.514 139 K N -0.081 120.136 120.400 -0.306 0.000 2.504 139 K HA 0.136 4.456 4.320 0.001 0.000 0.195 139 K C 0.900 177.356 176.600 -0.241 0.000 1.036 139 K CA 0.686 56.770 56.287 -0.338 0.000 0.984 139 K CB -0.150 31.983 32.500 -0.613 0.000 0.788 139 K HN 0.472 nan 8.250 nan 0.000 0.488 140 Y N -0.538 119.689 120.300 -0.121 0.000 2.269 140 Y HA 0.249 4.800 4.550 0.001 0.000 0.279 140 Y C 1.143 177.015 175.900 -0.046 0.000 1.118 140 Y CA 0.311 58.367 58.100 -0.072 0.000 1.145 140 Y CB -0.129 38.297 38.460 -0.057 0.000 1.081 140 Y HN -0.224 nan 8.280 nan 0.000 0.501 141 R N 0.000 120.582 120.500 0.137 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.134 56.100 0.057 0.000 0.921 141 R CB 0.000 30.327 30.300 0.044 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535