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 1y01_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSPADKTNVK AAWGKVGAHA GEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGKK VADALTNAVA HVXDMPNALX XXXXXXXXXX RVDPVNFKLL DATA SEQUENCE SHCLLVTLAA HLPAEFTPAV HASLDKFLAS 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 0.000 176.880 176.870 0.016 0.000 1.165 2 L CA 0.000 54.857 54.840 0.028 0.000 0.813 2 L CB 0.000 42.075 42.059 0.027 0.000 0.961 3 S N 1.748 117.455 115.700 0.011 0.000 2.536 3 S HA 0.041 4.509 4.470 -0.003 0.000 0.290 3 S C -1.222 173.372 174.600 -0.010 0.000 1.302 3 S CA 0.201 58.402 58.200 0.001 0.000 1.037 3 S CB 0.991 64.192 63.200 0.002 0.000 0.804 3 S HN 0.187 nan 8.310 nan 0.000 0.506 4 P HA 0.172 nan 4.420 nan 0.000 0.221 4 P C 1.386 178.668 177.300 -0.031 0.000 1.155 4 P CA 1.234 64.320 63.100 -0.022 0.000 0.812 4 P CB -0.149 31.541 31.700 -0.016 0.000 0.801 5 A N 0.364 123.169 122.820 -0.025 0.000 1.883 5 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 5 A C 2.003 179.561 177.584 -0.044 0.000 1.186 5 A CA 2.139 54.158 52.037 -0.029 0.000 0.624 5 A CB -1.579 17.409 19.000 -0.020 0.000 0.822 5 A HN 0.070 nan 8.150 nan 0.000 0.444 6 D N -0.029 120.348 120.400 -0.038 0.000 2.127 6 D HA -0.195 4.443 4.640 -0.003 0.000 0.190 6 D C 1.888 178.130 176.300 -0.097 0.000 1.000 6 D CA 1.797 55.766 54.000 -0.051 0.000 0.839 6 D CB -0.390 40.396 40.800 -0.023 0.000 0.955 6 D HN 0.537 nan 8.370 nan 0.000 0.446 7 K N -0.172 120.171 120.400 -0.095 0.000 2.127 7 K HA -0.133 4.186 4.320 -0.003 0.000 0.208 7 K C 2.139 178.662 176.600 -0.129 0.000 1.047 7 K CA 1.491 57.699 56.287 -0.132 0.000 0.927 7 K CB -0.285 32.163 32.500 -0.086 0.000 0.716 7 K HN 0.146 nan 8.250 nan 0.000 0.450 8 T N 0.855 115.355 114.554 -0.090 0.000 2.857 8 T HA -0.062 4.286 4.350 -0.003 0.000 0.266 8 T C 1.498 176.146 174.700 -0.086 0.000 1.048 8 T CA 1.174 63.230 62.100 -0.075 0.000 1.139 8 T CB -0.255 68.582 68.868 -0.052 0.000 0.874 8 T HN 0.345 nan 8.240 nan 0.000 0.455 9 N N 0.742 119.382 118.700 -0.101 0.000 2.084 9 N HA -0.090 4.649 4.740 -0.003 0.000 0.190 9 N C 1.909 177.337 175.510 -0.137 0.000 1.030 9 N CA 0.974 53.952 53.050 -0.120 0.000 0.849 9 N CB -0.267 38.144 38.487 -0.127 0.000 1.012 9 N HN 0.114 nan 8.380 nan 0.000 0.423 10 V N 2.199 122.002 119.914 -0.186 0.000 2.233 10 V HA -0.290 3.828 4.120 -0.003 0.000 0.247 10 V C 2.089 178.102 176.094 -0.136 0.000 1.050 10 V CA 1.771 63.919 62.300 -0.254 0.000 1.010 10 V CB -0.545 30.907 31.823 -0.619 0.000 0.637 10 V HN 0.321 nan 8.190 nan 0.000 0.444 11 K N 0.588 120.904 120.400 -0.141 0.000 2.063 11 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 11 K C 2.316 178.937 176.600 0.034 0.000 1.048 11 K CA 1.629 57.891 56.287 -0.043 0.000 0.928 11 K CB -0.582 31.885 32.500 -0.055 0.000 0.713 11 K HN 0.479 nan 8.250 nan 0.000 0.442 12 A N 1.975 124.793 122.820 -0.003 0.000 1.841 12 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 12 A C 2.512 180.125 177.584 0.049 0.000 1.199 12 A CA 2.168 54.210 52.037 0.009 0.000 0.621 12 A CB -1.117 17.867 19.000 -0.027 0.000 0.835 12 A HN 0.350 nan 8.150 nan 0.000 0.445 13 A N -1.547 121.298 122.820 0.042 0.000 1.859 13 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 13 A C 2.208 179.934 177.584 0.236 0.000 1.198 13 A CA 1.652 53.759 52.037 0.117 0.000 0.629 13 A CB -1.207 17.830 19.000 0.062 0.000 0.830 13 A HN 0.829 nan 8.150 nan 0.000 0.446 14 W N 0.343 121.678 121.300 0.059 0.000 2.335 14 W HA -0.175 4.482 4.660 -0.005 0.000 0.311 14 W C 2.310 178.859 176.519 0.049 0.000 1.213 14 W CA 1.658 59.048 57.345 0.075 0.000 1.274 14 W CB -0.546 28.939 29.460 0.041 0.000 1.148 14 W HN 0.431 nan 8.180 nan 0.000 0.498 15 G N 0.500 109.401 108.800 0.169 0.000 2.450 15 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.220 15 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.220 15 G C 1.615 176.515 174.900 -0.000 0.000 1.130 15 G CA 2.277 47.415 45.100 0.063 0.000 0.760 15 G HN 0.363 nan 8.290 nan 0.000 0.557 16 K N 0.371 120.784 120.400 0.021 0.000 2.062 16 K HA 0.235 4.553 4.320 -0.003 0.000 0.205 16 K C 2.581 179.165 176.600 -0.026 0.000 1.051 16 K CA 1.291 57.592 56.287 0.023 0.000 0.941 16 K CB -0.967 31.577 32.500 0.074 0.000 0.719 16 K HN 0.212 nan 8.250 nan 0.000 0.440 17 V N 0.307 120.151 119.914 -0.115 0.000 2.220 17 V HA -0.054 4.064 4.120 -0.003 0.000 0.246 17 V C 2.327 178.231 176.094 -0.317 0.000 1.049 17 V CA 2.044 64.178 62.300 -0.276 0.000 1.003 17 V CB -1.403 29.992 31.823 -0.713 0.000 0.634 17 V HN 0.978 nan 8.190 nan 0.000 0.444 18 G N 0.256 108.830 108.800 -0.377 0.000 2.692 18 G HA2 -0.412 3.546 3.960 -0.003 0.000 0.339 18 G HA3 -0.412 3.546 3.960 -0.003 0.000 0.339 18 G C 1.187 175.898 174.900 -0.315 0.000 1.226 18 G CA 1.073 46.015 45.100 -0.263 0.000 0.979 18 G HN 1.398 nan 8.290 nan 0.000 0.549 19 A N -0.312 122.333 122.820 -0.293 0.000 2.272 19 A HA 0.135 4.453 4.320 -0.003 0.000 0.213 19 A C 1.550 178.704 177.584 -0.717 0.000 1.183 19 A CA 2.074 53.853 52.037 -0.430 0.000 0.719 19 A CB -0.520 18.232 19.000 -0.414 0.000 0.771 19 A HN 0.738 nan 8.150 nan 0.000 0.484 20 H N -2.150 116.593 119.070 -0.546 0.000 2.893 20 H HA 0.344 4.899 4.556 -0.002 0.000 0.270 20 H C 2.114 176.864 175.328 -0.965 0.000 1.095 20 H CA 0.484 56.026 56.048 -0.844 0.000 1.186 20 H CB 0.062 29.014 29.762 -1.350 0.000 1.562 20 H HN 0.509 nan 8.280 nan 0.000 0.536 21 A N 1.339 123.811 122.820 -0.580 0.000 1.881 21 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 21 A C 2.657 180.161 177.584 -0.134 0.000 1.215 21 A CA 2.189 54.020 52.037 -0.343 0.000 0.648 21 A CB -1.292 17.635 19.000 -0.122 0.000 0.832 21 A HN 0.455 nan 8.150 nan 0.000 0.455 22 G N -0.781 107.951 108.800 -0.114 0.000 2.586 22 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.218 22 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.218 22 G C 1.394 176.283 174.900 -0.018 0.000 1.216 22 G CA 1.226 46.299 45.100 -0.045 0.000 0.786 22 G HN 0.684 nan 8.290 nan 0.000 0.583 23 E N -0.361 119.809 120.200 -0.051 0.000 2.086 23 E HA -0.203 4.145 4.350 -0.003 0.000 0.200 23 E C 2.264 178.968 176.600 0.174 0.000 1.012 23 E CA 1.453 57.883 56.400 0.048 0.000 0.812 23 E CB -0.367 29.377 29.700 0.075 0.000 0.743 23 E HN 0.743 nan 8.360 nan 0.000 0.453 24 Y N 0.004 120.250 120.300 -0.090 0.000 2.274 24 Y HA -0.149 4.402 4.550 0.002 0.000 0.290 24 Y C 2.660 178.548 175.900 -0.020 0.000 1.145 24 Y CA 0.018 58.058 58.100 -0.101 0.000 1.203 24 Y CB -0.281 38.081 38.460 -0.164 0.000 0.984 24 Y HN 0.170 nan 8.280 nan 0.000 0.533 25 G N 0.338 109.237 108.800 0.165 0.000 2.446 25 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 25 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 25 G C 1.857 176.798 174.900 0.069 0.000 1.168 25 G CA 1.071 46.241 45.100 0.117 0.000 0.771 25 G HN 0.441 nan 8.290 nan 0.000 0.551 26 A N 0.722 123.578 122.820 0.060 0.000 1.877 26 A HA -0.043 4.275 4.320 -0.003 0.000 0.216 26 A C 2.166 179.767 177.584 0.028 0.000 1.186 26 A CA 2.080 54.137 52.037 0.034 0.000 0.620 26 A CB -0.608 18.406 19.000 0.022 0.000 0.822 26 A HN 0.490 nan 8.150 nan 0.000 0.443 27 E N -0.073 120.161 120.200 0.056 0.000 2.097 27 E HA -0.192 4.156 4.350 -0.003 0.000 0.196 27 E C 2.079 178.694 176.600 0.025 0.000 1.000 27 E CA 1.305 57.740 56.400 0.058 0.000 0.804 27 E CB -0.292 29.456 29.700 0.080 0.000 0.740 27 E HN 0.549 nan 8.360 nan 0.000 0.454 28 A N 1.130 123.960 122.820 0.017 0.000 1.845 28 A HA -0.184 4.134 4.320 -0.003 0.000 0.215 28 A C 2.143 179.681 177.584 -0.076 0.000 1.195 28 A CA 1.308 53.339 52.037 -0.009 0.000 0.616 28 A CB -0.760 18.252 19.000 0.020 0.000 0.832 28 A HN 0.340 nan 8.150 nan 0.000 0.443 29 L N 0.236 121.382 121.223 -0.129 0.000 2.051 29 L HA -0.239 4.099 4.340 -0.003 0.000 0.214 29 L C 2.439 179.034 176.870 -0.459 0.000 1.076 29 L CA 2.315 56.941 54.840 -0.358 0.000 0.758 29 L CB -1.674 40.221 42.059 -0.273 0.000 0.890 29 L HN 0.561 nan 8.230 nan 0.000 0.433 30 E N -1.037 119.097 120.200 -0.111 0.000 2.077 30 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 30 E C 2.278 178.908 176.600 0.051 0.000 0.989 30 E CA 0.777 57.226 56.400 0.081 0.000 0.800 30 E CB -0.099 29.693 29.700 0.154 0.000 0.746 30 E HN 0.429 nan 8.360 nan 0.000 0.452 31 R N 0.325 120.823 120.500 -0.002 0.000 2.096 31 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 31 R C 2.390 178.674 176.300 -0.026 0.000 1.127 31 R CA 1.131 57.225 56.100 -0.011 0.000 0.968 31 R CB -0.304 29.989 30.300 -0.013 0.000 0.861 31 R HN 0.272 nan 8.270 nan 0.000 0.440 32 M N 0.043 119.623 119.600 -0.033 0.000 2.067 32 M HA -0.175 4.303 4.480 -0.003 0.000 0.260 32 M C 1.381 177.757 176.300 0.127 0.000 1.069 32 M CA 1.843 57.199 55.300 0.093 0.000 1.117 32 M CB -0.102 32.431 32.600 -0.111 0.000 1.334 32 M HN -0.024 nan 8.290 nan 0.000 0.407 33 F N 0.207 120.217 119.950 0.100 0.000 2.408 33 F HA -0.124 4.401 4.527 -0.003 0.000 0.300 33 F C 2.071 177.885 175.800 0.023 0.000 1.090 33 F CA 0.928 58.969 58.000 0.068 0.000 1.427 33 F CB -0.831 38.200 39.000 0.052 0.000 1.070 33 F HN 0.222 nan 8.300 nan 0.000 0.549 34 L N -1.804 119.504 121.223 0.143 0.000 2.262 34 L HA -0.039 4.299 4.340 -0.003 0.000 0.197 34 L C 2.281 179.091 176.870 -0.101 0.000 1.073 34 L CA 0.644 55.501 54.840 0.028 0.000 0.800 34 L CB -0.371 41.693 42.059 0.007 0.000 0.987 34 L HN -0.095 nan 8.230 nan 0.000 0.470 35 S N -0.529 115.007 115.700 -0.274 0.000 2.453 35 S HA 0.031 4.499 4.470 -0.003 0.000 0.231 35 S C 0.461 174.545 174.600 -0.859 0.000 1.005 35 S CA 0.750 58.571 58.200 -0.631 0.000 0.949 35 S CB -0.016 62.635 63.200 -0.915 0.000 0.774 35 S HN 0.281 nan 8.310 nan 0.000 0.510 36 F N 1.106 121.090 119.950 0.057 0.000 2.577 36 F HA 0.307 4.833 4.527 -0.001 0.000 0.342 36 F C -1.616 174.221 175.800 0.062 0.000 1.479 36 F CA -2.058 55.971 58.000 0.048 0.000 1.110 36 F CB 0.901 39.928 39.000 0.045 0.000 1.306 36 F HN -0.020 nan 8.300 nan 0.000 0.554 37 P HA -0.371 nan 4.420 nan 0.000 0.221 37 P C 1.915 179.251 177.300 0.060 0.000 1.160 37 P CA 2.412 65.567 63.100 0.091 0.000 0.933 37 P CB -0.180 31.544 31.700 0.041 0.000 0.793 38 T N -1.622 112.949 114.554 0.029 0.000 2.918 38 T HA -0.142 4.206 4.350 -0.003 0.000 0.271 38 T C 1.556 176.096 174.700 -0.267 0.000 1.104 38 T CA 2.353 64.406 62.100 -0.078 0.000 1.114 38 T CB -1.190 67.662 68.868 -0.026 0.000 0.855 38 T HN 0.205 nan 8.240 nan 0.000 0.518 39 T N 1.473 115.976 114.554 -0.084 0.000 2.788 39 T HA -0.064 4.284 4.350 -0.003 0.000 0.268 39 T C 1.902 176.585 174.700 -0.028 0.000 1.044 39 T CA 1.333 63.383 62.100 -0.083 0.000 1.139 39 T CB -0.194 68.872 68.868 0.331 0.000 0.867 39 T HN 0.549 nan 8.240 nan 0.000 0.454 40 K N 0.862 121.304 120.400 0.071 0.000 2.044 40 K HA -0.137 4.181 4.320 -0.003 0.000 0.210 40 K C 2.594 179.164 176.600 -0.049 0.000 1.049 40 K CA 1.680 57.976 56.287 0.015 0.000 0.927 40 K CB -0.714 31.724 32.500 -0.103 0.000 0.713 40 K HN 0.257 nan 8.250 nan 0.000 0.443 41 T N 1.047 115.471 114.554 -0.217 0.000 2.668 41 T HA -0.233 4.115 4.350 -0.003 0.000 0.265 41 T C 1.497 176.075 174.700 -0.204 0.000 1.041 41 T CA 1.830 63.799 62.100 -0.218 0.000 1.160 41 T CB -0.598 68.114 68.868 -0.259 0.000 0.857 41 T HN 0.372 nan 8.240 nan 0.000 0.455 42 Y N -0.338 119.743 120.300 -0.364 0.000 2.680 42 Y HA 0.176 4.724 4.550 -0.003 0.000 0.303 42 Y C -0.051 175.190 175.900 -1.098 0.000 1.166 42 Y CA -0.607 57.031 58.100 -0.769 0.000 1.344 42 Y CB -0.424 37.404 38.460 -1.052 0.000 1.002 42 Y HN 0.144 nan 8.280 nan 0.000 0.537 43 F N 0.827 120.844 119.950 0.111 0.000 2.771 43 F HA 0.357 4.881 4.527 -0.004 0.000 0.365 43 F C -2.478 173.366 175.800 0.073 0.000 1.169 43 F CA -2.630 55.456 58.000 0.142 0.000 1.093 43 F CB 1.454 40.539 39.000 0.143 0.000 1.363 43 F HN -0.191 nan 8.300 nan 0.000 0.496 44 P HA 0.203 nan 4.420 nan 0.000 0.300 44 P C 0.067 177.498 177.300 0.218 0.000 1.397 44 P CA 0.353 63.526 63.100 0.121 0.000 1.127 44 P CB 0.254 31.994 31.700 0.067 0.000 1.572 45 H N -0.990 117.990 119.070 -0.150 0.000 2.567 45 H HA 0.362 4.916 4.556 -0.003 0.000 0.267 45 H C -0.621 174.114 175.328 -0.990 0.000 1.148 45 H CA -0.258 55.469 56.048 -0.535 0.000 1.031 45 H CB 0.282 29.629 29.762 -0.693 0.000 1.691 45 H HN 0.040 nan 8.280 nan 0.000 0.588 46 F N 0.122 120.162 119.950 0.150 0.000 2.613 46 F HA 0.155 4.680 4.527 -0.003 0.000 0.310 46 F C -0.308 175.496 175.800 0.006 0.000 1.085 46 F CA -1.317 56.719 58.000 0.060 0.000 0.945 46 F CB 1.558 40.575 39.000 0.029 0.000 1.298 46 F HN -0.100 nan 8.300 nan 0.000 0.455 47 D N 1.843 122.342 120.400 0.166 0.000 2.336 47 D HA 0.279 4.917 4.640 -0.003 0.000 0.249 47 D C -0.112 176.204 176.300 0.027 0.000 1.213 47 D CA 0.186 54.227 54.000 0.068 0.000 0.870 47 D CB 0.907 41.740 40.800 0.055 0.000 1.076 47 D HN 0.322 nan 8.370 nan 0.000 0.483 48 L N 2.900 124.093 121.223 -0.051 0.000 2.872 48 L HA 0.163 4.501 4.340 -0.003 0.000 0.245 48 L C 0.716 177.534 176.870 -0.087 0.000 1.211 48 L CA -0.114 54.617 54.840 -0.182 0.000 1.013 48 L CB -0.593 41.161 42.059 -0.508 0.000 1.326 48 L HN 0.297 nan 8.230 nan 0.000 0.525 49 S N -2.500 113.196 115.700 -0.007 0.000 2.614 49 S HA 0.235 4.703 4.470 -0.003 0.000 0.265 49 S C 0.165 174.823 174.600 0.098 0.000 1.303 49 S CA -0.444 57.783 58.200 0.044 0.000 1.000 49 S CB 0.474 63.698 63.200 0.041 0.000 0.935 49 S HN 0.330 nan 8.310 nan 0.000 0.551 50 H N 0.461 119.553 119.070 0.036 0.000 3.082 50 H HA 0.406 4.960 4.556 -0.003 0.000 0.275 50 H C 1.478 176.833 175.328 0.046 0.000 1.032 50 H CA 1.527 57.606 56.048 0.051 0.000 1.477 50 H CB -0.437 29.351 29.762 0.043 0.000 1.520 50 H HN 1.134 nan 8.280 nan 0.000 0.521 51 G N 3.136 111.811 108.800 -0.207 0.000 2.176 51 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.232 51 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.232 51 G C 0.468 175.348 174.900 -0.034 0.000 0.986 51 G CA 0.206 45.232 45.100 -0.123 0.000 0.643 51 G HN 0.994 nan 8.290 nan 0.000 0.522 52 S N 0.026 115.721 115.700 -0.007 0.000 2.559 52 S HA 0.522 4.990 4.470 -0.003 0.000 0.282 52 S C 1.767 176.378 174.600 0.019 0.000 1.336 52 S CA 0.746 58.958 58.200 0.020 0.000 1.037 52 S CB 1.517 64.738 63.200 0.035 0.000 0.853 52 S HN 1.795 nan 8.310 nan 0.000 0.523 53 A N 2.437 125.275 122.820 0.030 0.000 2.016 53 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 53 A C 2.315 179.927 177.584 0.046 0.000 1.162 53 A CA 0.923 52.979 52.037 0.033 0.000 0.662 53 A CB -0.641 18.379 19.000 0.034 0.000 0.812 53 A HN 0.939 nan 8.150 nan 0.000 0.450 54 Q N -0.266 119.567 119.800 0.055 0.000 2.046 54 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 54 Q C 2.103 178.135 176.000 0.054 0.000 0.975 54 Q CA 1.672 57.509 55.803 0.058 0.000 0.836 54 Q CB -0.388 28.392 28.738 0.069 0.000 0.896 54 Q HN 0.477 nan 8.270 nan 0.000 0.428 55 V N 1.557 121.503 119.914 0.053 0.000 2.343 55 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 55 V C 2.315 178.449 176.094 0.067 0.000 1.051 55 V CA 1.991 64.335 62.300 0.073 0.000 1.036 55 V CB -0.537 31.341 31.823 0.092 0.000 0.654 55 V HN 0.329 nan 8.190 nan 0.000 0.451 56 K N 0.313 120.738 120.400 0.042 0.000 2.147 56 K HA -0.139 4.179 4.320 -0.003 0.000 0.205 56 K C 2.086 178.712 176.600 0.043 0.000 1.049 56 K CA 1.625 57.930 56.287 0.029 0.000 0.936 56 K CB -0.499 32.009 32.500 0.013 0.000 0.722 56 K HN 0.489 nan 8.250 nan 0.000 0.446 57 G N -0.701 108.137 108.800 0.063 0.000 2.394 57 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.214 57 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.214 57 G C 1.090 176.048 174.900 0.097 0.000 1.176 57 G CA 0.712 45.857 45.100 0.074 0.000 0.786 57 G HN 0.360 nan 8.290 nan 0.000 0.533 58 H N 0.487 119.550 119.070 -0.011 0.000 2.545 58 H HA 0.096 4.649 4.556 -0.004 0.000 0.282 58 H C 2.538 177.860 175.328 -0.010 0.000 1.020 58 H CA 0.854 56.889 56.048 -0.023 0.000 1.243 58 H CB -0.011 29.712 29.762 -0.065 0.000 1.377 58 H HN 0.311 nan 8.280 nan 0.000 0.581 59 G N -0.072 108.765 108.800 0.061 0.000 2.396 59 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.214 59 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.214 59 G C 1.714 176.626 174.900 0.020 0.000 1.166 59 G CA 0.632 45.754 45.100 0.037 0.000 0.793 59 G HN 0.313 nan 8.290 nan 0.000 0.533 60 K N 1.047 121.454 120.400 0.011 0.000 2.103 60 K HA -0.037 4.281 4.320 -0.003 0.000 0.207 60 K C 2.267 178.860 176.600 -0.011 0.000 1.048 60 K CA 1.461 57.750 56.287 0.003 0.000 0.930 60 K CB -0.211 32.289 32.500 -0.001 0.000 0.716 60 K HN 0.276 nan 8.250 nan 0.000 0.444 61 K N 0.018 120.381 120.400 -0.062 0.000 1.985 61 K HA -0.106 4.212 4.320 -0.003 0.000 0.210 61 K C 2.035 178.583 176.600 -0.086 0.000 1.047 61 K CA 1.502 57.719 56.287 -0.116 0.000 0.932 61 K CB -0.602 31.723 32.500 -0.292 0.000 0.716 61 K HN 0.119 nan 8.250 nan 0.000 0.439 62 V N 1.237 121.096 119.914 -0.092 0.000 2.594 62 V HA -0.232 3.886 4.120 -0.003 0.000 0.253 62 V C 1.931 178.061 176.094 0.059 0.000 1.069 62 V CA 1.967 64.257 62.300 -0.017 0.000 1.082 62 V CB -0.385 31.445 31.823 0.011 0.000 0.680 62 V HN 0.361 nan 8.190 nan 0.000 0.469 63 A N -0.169 122.712 122.820 0.102 0.000 1.824 63 A HA -0.147 4.171 4.320 -0.003 0.000 0.215 63 A C 1.945 179.642 177.584 0.188 0.000 1.244 63 A CA 1.572 53.749 52.037 0.234 0.000 0.604 63 A CB -1.209 17.898 19.000 0.178 0.000 0.900 63 A HN 0.516 nan 8.150 nan 0.000 0.455 64 D N 0.054 120.519 120.400 0.109 0.000 2.242 64 D HA -0.252 4.386 4.640 -0.003 0.000 0.190 64 D C 2.129 178.446 176.300 0.029 0.000 1.012 64 D CA 2.063 56.103 54.000 0.068 0.000 0.875 64 D CB -0.561 40.253 40.800 0.024 0.000 0.922 64 D HN 0.437 nan 8.370 nan 0.000 0.448 65 A N 0.528 123.348 122.820 -0.001 0.000 1.849 65 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 65 A C 2.499 180.036 177.584 -0.078 0.000 1.202 65 A CA 1.587 53.599 52.037 -0.040 0.000 0.629 65 A CB -1.091 17.878 19.000 -0.051 0.000 0.834 65 A HN 0.291 nan 8.150 nan 0.000 0.447 66 L N -0.653 120.509 121.223 -0.102 0.000 2.064 66 L HA -0.273 4.065 4.340 -0.003 0.000 0.216 66 L C 2.854 179.504 176.870 -0.367 0.000 1.077 66 L CA 2.039 56.714 54.840 -0.276 0.000 0.766 66 L CB -1.018 40.801 42.059 -0.401 0.000 0.890 66 L HN 0.461 nan 8.230 nan 0.000 0.435 67 T N -0.828 113.623 114.554 -0.171 0.000 2.652 67 T HA -0.239 4.109 4.350 -0.003 0.000 0.267 67 T C 1.569 176.188 174.700 -0.136 0.000 1.039 67 T CA 1.915 63.961 62.100 -0.091 0.000 1.153 67 T CB -0.400 68.582 68.868 0.190 0.000 0.863 67 T HN 0.383 nan 8.240 nan 0.000 0.428 68 N N 1.553 120.185 118.700 -0.113 0.000 2.007 68 N HA -0.132 4.607 4.740 -0.003 0.000 0.197 68 N C 1.934 177.329 175.510 -0.191 0.000 1.050 68 N CA 1.836 54.780 53.050 -0.177 0.000 0.856 68 N CB -0.618 37.806 38.487 -0.104 0.000 1.050 68 N HN 0.316 nan 8.380 nan 0.000 0.423 69 A N -0.423 122.336 122.820 -0.102 0.000 2.148 69 A HA -0.136 4.183 4.320 -0.003 0.000 0.222 69 A C 2.267 179.891 177.584 0.067 0.000 1.161 69 A CA 1.683 53.707 52.037 -0.021 0.000 0.662 69 A CB -0.765 18.188 19.000 -0.079 0.000 0.799 69 A HN 0.275 nan 8.150 nan 0.000 0.466 70 V N -1.071 118.813 119.914 -0.051 0.000 2.426 70 V HA -0.068 4.050 4.120 -0.003 0.000 0.242 70 V C 2.980 179.001 176.094 -0.122 0.000 1.036 70 V CA 1.471 63.703 62.300 -0.113 0.000 1.044 70 V CB -0.961 30.704 31.823 -0.263 0.000 0.688 70 V HN 0.594 nan 8.190 nan 0.000 0.462 71 A N -0.294 122.418 122.820 -0.179 0.000 1.892 71 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 71 A C 1.637 179.172 177.584 -0.080 0.000 1.188 71 A CA 1.798 53.719 52.037 -0.193 0.000 0.631 71 A CB -0.706 18.075 19.000 -0.365 0.000 0.822 71 A HN 0.692 nan 8.150 nan 0.000 0.447 72 H N -0.910 118.155 119.070 -0.009 0.000 2.727 72 H HA 0.376 4.930 4.556 -0.003 0.000 0.312 72 H C 0.445 175.776 175.328 0.006 0.000 1.204 72 H CA -0.320 55.725 56.048 -0.005 0.000 1.122 72 H CB -1.299 28.459 29.762 -0.006 0.000 1.453 72 H HN 0.239 nan 8.280 nan 0.000 0.514 76 M N -0.343 119.276 119.600 0.032 0.000 2.691 76 M HA 0.168 4.646 4.480 -0.003 0.000 0.261 76 M C -1.315 174.977 176.300 -0.013 0.000 1.227 76 M CA 0.479 55.795 55.300 0.027 0.000 1.197 76 M CB 0.066 32.672 32.600 0.011 0.000 1.294 76 M HN -0.100 nan 8.290 nan 0.000 0.508 77 P HA 0.099 nan 4.420 nan 0.000 0.253 77 P C -0.317 176.963 177.300 -0.033 0.000 1.281 77 P CA 1.058 64.135 63.100 -0.037 0.000 0.792 77 P CB -0.078 31.600 31.700 -0.037 0.000 1.193 78 N N -1.804 116.879 118.700 -0.029 0.000 2.168 78 N HA 0.165 4.903 4.740 -0.003 0.000 0.216 78 N C 1.358 176.848 175.510 -0.034 0.000 1.259 78 N CA 0.154 53.180 53.050 -0.041 0.000 0.902 78 N CB 0.059 38.511 38.487 -0.059 0.000 1.079 78 N HN -0.088 nan 8.380 nan 0.000 0.507 79 A N 0.193 123.016 122.820 0.003 0.000 1.887 79 A HA 0.432 4.750 4.320 -0.003 0.000 0.212 79 A C 0.595 178.196 177.584 0.029 0.000 1.198 79 A CA 0.845 52.927 52.037 0.074 0.000 0.628 79 A CB 0.303 19.396 19.000 0.154 0.000 0.847 79 A HN 0.195 nan 8.150 nan 0.000 0.449 93 V N 2.860 122.815 119.914 0.068 0.000 3.284 93 V HA -0.144 3.974 4.120 -0.003 0.000 0.470 93 V C -0.951 175.170 176.094 0.044 0.000 0.682 93 V CA 0.788 63.132 62.300 0.073 0.000 2.009 93 V CB -0.559 31.358 31.823 0.157 0.000 2.467 93 V HN 0.799 nan 8.190 nan 0.000 0.498 94 D N 6.902 127.248 120.400 -0.090 0.000 2.571 94 D HA 0.030 4.668 4.640 -0.003 0.000 0.231 94 D C -0.841 175.476 176.300 0.028 0.000 1.133 94 D CA -0.397 53.534 54.000 -0.114 0.000 0.862 94 D CB 1.548 42.136 40.800 -0.354 0.000 1.179 94 D HN 0.322 nan 8.370 nan 0.000 0.474 95 P HA -0.169 nan 4.420 nan 0.000 0.215 95 P C 1.534 178.923 177.300 0.148 0.000 1.157 95 P CA 0.795 63.995 63.100 0.167 0.000 0.874 95 P CB 0.168 31.916 31.700 0.080 0.000 0.790 96 V N -0.435 119.515 119.914 0.060 0.000 2.527 96 V HA -0.320 3.798 4.120 -0.003 0.000 0.255 96 V C 1.776 177.888 176.094 0.030 0.000 1.081 96 V CA 2.182 64.502 62.300 0.033 0.000 1.092 96 V CB -1.812 30.024 31.823 0.022 0.000 0.673 96 V HN 0.209 nan 8.190 nan 0.000 0.470 97 N N -0.194 118.533 118.700 0.045 0.000 2.188 97 N HA -0.097 4.642 4.740 -0.003 0.000 0.184 97 N C 1.626 177.056 175.510 -0.134 0.000 1.018 97 N CA 1.305 54.336 53.050 -0.031 0.000 0.858 97 N CB -0.269 38.186 38.487 -0.052 0.000 0.989 97 N HN 0.428 nan 8.380 nan 0.000 0.426 98 F N 1.179 121.146 119.950 0.027 0.000 2.259 98 F HA 0.022 4.547 4.527 -0.004 0.000 0.298 98 F C 2.308 178.094 175.800 -0.023 0.000 1.088 98 F CA 0.826 58.825 58.000 -0.003 0.000 1.358 98 F CB -0.060 38.932 39.000 -0.012 0.000 1.040 98 F HN -0.126 nan 8.300 nan 0.000 0.505 99 K N 0.486 120.974 120.400 0.147 0.000 2.001 99 K HA -0.079 4.239 4.320 -0.003 0.000 0.208 99 K C 2.003 178.613 176.600 0.017 0.000 1.048 99 K CA 1.266 57.587 56.287 0.057 0.000 0.932 99 K CB -0.813 31.692 32.500 0.009 0.000 0.715 99 K HN 0.146 nan 8.250 nan 0.000 0.437 100 L N 1.038 122.224 121.223 -0.061 0.000 2.093 100 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 100 L C 2.339 179.232 176.870 0.039 0.000 1.085 100 L CA 0.906 55.671 54.840 -0.125 0.000 0.755 100 L CB -0.977 40.854 42.059 -0.381 0.000 0.904 100 L HN 0.146 nan 8.230 nan 0.000 0.435 101 L N -0.852 120.379 121.223 0.013 0.000 1.990 101 L HA -0.241 4.097 4.340 -0.003 0.000 0.213 101 L C 2.576 179.487 176.870 0.069 0.000 1.072 101 L CA 1.954 56.804 54.840 0.016 0.000 0.755 101 L CB -1.000 41.048 42.059 -0.019 0.000 0.889 101 L HN 0.230 nan 8.230 nan 0.000 0.432 102 S N -1.147 114.601 115.700 0.080 0.000 2.368 102 S HA -0.362 4.106 4.470 -0.003 0.000 0.226 102 S C 1.918 176.569 174.600 0.085 0.000 1.044 102 S CA 1.705 59.946 58.200 0.069 0.000 1.062 102 S CB -0.884 62.346 63.200 0.049 0.000 0.931 102 S HN 0.815 nan 8.310 nan 0.000 0.440 103 H N 0.680 119.777 119.070 0.044 0.000 2.289 103 H HA -0.164 4.386 4.556 -0.010 0.000 0.294 103 H C 2.179 177.567 175.328 0.100 0.000 1.095 103 H CA 2.103 58.197 56.048 0.077 0.000 1.256 103 H CB -0.806 29.017 29.762 0.101 0.000 1.359 103 H HN 0.423 nan 8.280 nan 0.000 0.487 104 C N 0.055 119.406 119.300 0.086 0.000 2.425 104 C HA -0.065 4.393 4.460 -0.003 0.000 0.277 104 C C 3.004 177.965 174.990 -0.048 0.000 1.280 104 C CA 0.821 59.849 59.018 0.016 0.000 1.744 104 C CB -1.244 26.565 27.740 0.115 0.000 1.989 104 C HN 0.611 nan 8.230 nan 0.000 0.491 105 L N 0.136 121.361 121.223 0.002 0.000 2.042 105 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 105 L C 2.503 179.371 176.870 -0.003 0.000 1.076 105 L CA 1.317 56.180 54.840 0.039 0.000 0.749 105 L CB -0.396 41.719 42.059 0.095 0.000 0.893 105 L HN 0.337 nan 8.230 nan 0.000 0.432 106 L N -0.901 120.286 121.223 -0.060 0.000 1.961 106 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 106 L C 2.397 179.144 176.870 -0.205 0.000 1.072 106 L CA 1.769 56.540 54.840 -0.115 0.000 0.749 106 L CB -0.652 41.305 42.059 -0.170 0.000 0.889 106 L HN -0.039 nan 8.230 nan 0.000 0.432 107 V N -0.098 119.681 119.914 -0.224 0.000 2.277 107 V HA -0.446 3.672 4.120 -0.003 0.000 0.253 107 V C 2.507 178.482 176.094 -0.198 0.000 1.067 107 V CA 2.542 64.726 62.300 -0.193 0.000 1.047 107 V CB -1.362 30.355 31.823 -0.176 0.000 0.649 107 V HN 0.654 nan 8.190 nan 0.000 0.447 108 T N 0.252 114.707 114.554 -0.165 0.000 2.652 108 T HA -0.189 4.159 4.350 -0.003 0.000 0.267 108 T C 1.829 176.371 174.700 -0.263 0.000 1.039 108 T CA 1.932 63.931 62.100 -0.168 0.000 1.153 108 T CB -0.367 68.426 68.868 -0.125 0.000 0.863 108 T HN 0.345 nan 8.240 nan 0.000 0.428 109 L N 0.842 121.884 121.223 -0.302 0.000 2.017 109 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 109 L C 3.102 179.558 176.870 -0.691 0.000 1.073 109 L CA 1.376 55.968 54.840 -0.414 0.000 0.745 109 L CB -0.783 41.099 42.059 -0.295 0.000 0.894 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 A N -0.092 122.207 122.820 -0.867 0.000 2.024 110 A HA -0.146 4.172 4.320 -0.003 0.000 0.220 110 A C 2.427 179.825 177.584 -0.311 0.000 1.164 110 A CA 1.762 53.393 52.037 -0.677 0.000 0.643 110 A CB -0.590 18.206 19.000 -0.339 0.000 0.806 110 A HN 0.437 nan 8.150 nan 0.000 0.451 111 A N -2.308 120.338 122.820 -0.290 0.000 2.072 111 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 111 A C 1.901 179.272 177.584 -0.353 0.000 1.156 111 A CA 1.041 52.912 52.037 -0.277 0.000 0.701 111 A CB -0.527 18.298 19.000 -0.291 0.000 0.816 111 A HN 0.639 nan 8.150 nan 0.000 0.458 112 H N -1.365 117.525 119.070 -0.301 0.000 2.592 112 H HA 0.328 4.884 4.556 -0.001 0.000 0.265 112 H C -0.101 175.150 175.328 -0.128 0.000 0.955 112 H CA 0.603 56.492 56.048 -0.265 0.000 1.175 112 H CB 0.483 29.944 29.762 -0.501 0.000 1.433 112 H HN 0.309 nan 8.280 nan 0.000 0.537 113 L N 2.231 123.452 121.223 -0.005 0.000 2.861 113 L HA 0.189 4.527 4.340 -0.003 0.000 0.290 113 L C -1.704 175.234 176.870 0.113 0.000 1.346 113 L CA -1.001 53.897 54.840 0.097 0.000 0.779 113 L CB 1.493 43.692 42.059 0.234 0.000 1.143 113 L HN -0.073 nan 8.230 nan 0.000 0.548 114 P HA -0.222 nan 4.420 nan 0.000 0.220 114 P C 1.318 178.676 177.300 0.097 0.000 1.144 114 P CA 1.471 64.599 63.100 0.046 0.000 0.800 114 P CB 0.553 32.248 31.700 -0.008 0.000 0.772 115 A N 0.521 123.398 122.820 0.096 0.000 1.843 115 A HA -0.125 4.193 4.320 -0.003 0.000 0.213 115 A C 2.282 179.935 177.584 0.114 0.000 1.202 115 A CA 1.396 53.484 52.037 0.085 0.000 0.607 115 A CB -1.246 17.791 19.000 0.062 0.000 0.847 115 A HN 0.055 nan 8.150 nan 0.000 0.445 116 E N -1.035 119.261 120.200 0.160 0.000 2.265 116 E HA -0.039 4.309 4.350 -0.003 0.000 0.196 116 E C -0.484 176.176 176.600 0.101 0.000 0.996 116 E CA 0.439 56.920 56.400 0.135 0.000 0.832 116 E CB -0.212 29.590 29.700 0.171 0.000 0.756 116 E HN 0.493 nan 8.360 nan 0.000 0.491 117 F N 1.344 121.328 119.950 0.058 0.000 2.451 117 F HA 0.153 4.678 4.527 -0.003 0.000 0.356 117 F C 0.267 176.106 175.800 0.065 0.000 1.178 117 F CA -0.436 57.614 58.000 0.083 0.000 1.210 117 F CB -0.025 39.044 39.000 0.114 0.000 1.504 117 F HN -0.249 nan 8.300 nan 0.000 0.598 118 T N 0.829 115.424 114.554 0.068 0.000 2.889 118 T HA 0.218 4.566 4.350 -0.003 0.000 0.291 118 T C -1.713 173.031 174.700 0.073 0.000 0.995 118 T CA -2.066 60.067 62.100 0.055 0.000 1.092 118 T CB 1.465 70.340 68.868 0.012 0.000 0.954 118 T HN 0.145 nan 8.240 nan 0.000 0.506 119 P HA -0.240 nan 4.420 nan 0.000 0.220 119 P C 1.218 178.572 177.300 0.091 0.000 1.149 119 P CA 1.580 64.706 63.100 0.043 0.000 0.829 119 P CB -0.092 31.615 31.700 0.011 0.000 0.772 120 A N -1.361 121.495 122.820 0.060 0.000 1.862 120 A HA -0.046 4.273 4.320 -0.003 0.000 0.211 120 A C 2.235 179.834 177.584 0.026 0.000 1.220 120 A CA 1.013 53.076 52.037 0.043 0.000 0.616 120 A CB -1.240 17.766 19.000 0.011 0.000 0.878 120 A HN -0.028 nan 8.150 nan 0.000 0.453 121 V N 0.902 120.787 119.914 -0.048 0.000 2.370 121 V HA -0.331 3.787 4.120 -0.003 0.000 0.252 121 V C 2.518 178.514 176.094 -0.164 0.000 1.068 121 V CA 2.405 64.593 62.300 -0.187 0.000 1.061 121 V CB -1.123 30.468 31.823 -0.387 0.000 0.656 121 V HN 0.768 nan 8.190 nan 0.000 0.455 122 H N 0.761 119.789 119.070 -0.071 0.000 2.270 122 H HA -0.169 4.388 4.556 0.002 0.000 0.299 122 H C 2.299 177.717 175.328 0.150 0.000 1.077 122 H CA 2.173 58.341 56.048 0.199 0.000 1.294 122 H CB -0.109 29.819 29.762 0.277 0.000 1.371 122 H HN 0.379 nan 8.280 nan 0.000 0.491 123 A N 0.354 123.341 122.820 0.277 0.000 1.978 123 A HA -0.148 4.170 4.320 -0.003 0.000 0.220 123 A C 2.728 180.363 177.584 0.085 0.000 1.170 123 A CA 1.840 53.984 52.037 0.179 0.000 0.636 123 A CB -0.699 18.399 19.000 0.163 0.000 0.810 123 A HN 0.531 nan 8.150 nan 0.000 0.448 124 S N -0.534 115.198 115.700 0.052 0.000 2.447 124 S HA -0.001 4.468 4.470 -0.003 0.000 0.233 124 S C 1.642 176.277 174.600 0.058 0.000 1.006 124 S CA 0.810 59.026 58.200 0.027 0.000 0.957 124 S CB -0.112 63.072 63.200 -0.026 0.000 0.773 124 S HN 0.411 nan 8.310 nan 0.000 0.507 125 L N 1.615 122.878 121.223 0.068 0.000 2.202 125 L HA 0.045 4.384 4.340 -0.003 0.000 0.205 125 L C 2.271 179.234 176.870 0.155 0.000 1.083 125 L CA 1.395 56.337 54.840 0.170 0.000 0.790 125 L CB -1.214 40.987 42.059 0.236 0.000 0.942 125 L HN 0.247 nan 8.230 nan 0.000 0.452 126 D N 0.514 120.939 120.400 0.041 0.000 2.106 126 D HA -0.273 4.365 4.640 -0.003 0.000 0.191 126 D C 2.120 178.458 176.300 0.063 0.000 0.997 126 D CA 1.678 55.690 54.000 0.020 0.000 0.834 126 D CB 0.144 40.945 40.800 0.002 0.000 0.956 126 D HN 0.102 nan 8.370 nan 0.000 0.448 127 K N -1.189 119.260 120.400 0.083 0.000 2.020 127 K HA -0.199 4.119 4.320 -0.003 0.000 0.212 127 K C 2.312 178.976 176.600 0.107 0.000 1.050 127 K CA 1.475 57.812 56.287 0.083 0.000 0.929 127 K CB -0.581 31.970 32.500 0.085 0.000 0.714 127 K HN 0.158 nan 8.250 nan 0.000 0.443 128 F N 1.651 121.591 119.950 -0.017 0.000 2.120 128 F HA -0.205 4.319 4.527 -0.005 0.000 0.300 128 F C 1.614 177.390 175.800 -0.041 0.000 1.095 128 F CA 1.530 59.509 58.000 -0.035 0.000 1.249 128 F CB -0.234 38.739 39.000 -0.044 0.000 0.995 128 F HN 0.007 nan 8.300 nan 0.000 0.480 129 L N -0.508 120.621 121.223 -0.156 0.000 2.313 129 L HA 0.010 4.348 4.340 -0.003 0.000 0.214 129 L C 2.528 179.301 176.870 -0.162 0.000 1.119 129 L CA 0.756 55.438 54.840 -0.263 0.000 0.809 129 L CB -0.940 41.071 42.059 -0.079 0.000 0.933 129 L HN 0.216 nan 8.230 nan 0.000 0.449 130 A N -1.022 121.751 122.820 -0.078 0.000 2.167 130 A HA -0.033 4.285 4.320 -0.003 0.000 0.214 130 A C 2.361 179.902 177.584 -0.071 0.000 1.151 130 A CA 1.183 53.194 52.037 -0.044 0.000 0.735 130 A CB -0.114 18.885 19.000 -0.000 0.000 0.802 130 A HN 0.316 nan 8.150 nan 0.000 0.467 131 S N -0.629 115.003 115.700 -0.114 0.000 2.398 131 S HA -0.035 4.433 4.470 -0.003 0.000 0.220 131 S C 1.835 176.328 174.600 -0.178 0.000 1.046 131 S CA 1.020 59.152 58.200 -0.113 0.000 0.953 131 S CB -0.337 62.819 63.200 -0.074 0.000 0.856 131 S HN 0.316 nan 8.310 nan 0.000 0.506 132 V N 2.134 121.868 119.914 -0.300 0.000 2.469 132 V HA -0.170 3.948 4.120 -0.003 0.000 0.251 132 V C 2.560 178.505 176.094 -0.249 0.000 1.064 132 V CA 1.957 64.060 62.300 -0.329 0.000 1.066 132 V CB -1.013 30.503 31.823 -0.512 0.000 0.667 132 V HN 0.550 nan 8.190 nan 0.000 0.461 133 S N 0.079 115.664 115.700 -0.191 0.000 2.356 133 S HA -0.230 4.238 4.470 -0.003 0.000 0.223 133 S C 2.086 176.596 174.600 -0.151 0.000 1.032 133 S CA 2.440 60.569 58.200 -0.118 0.000 1.005 133 S CB -0.429 62.749 63.200 -0.036 0.000 0.867 133 S HN 0.704 nan 8.310 nan 0.000 0.449 134 T N 1.626 116.106 114.554 -0.123 0.000 2.737 134 T HA -0.001 4.347 4.350 -0.003 0.000 0.265 134 T C 1.818 176.437 174.700 -0.136 0.000 1.038 134 T CA 1.356 63.393 62.100 -0.106 0.000 1.144 134 T CB -0.564 68.261 68.868 -0.072 0.000 0.866 134 T HN 0.267 nan 8.240 nan 0.000 0.434 135 V N 1.414 121.240 119.914 -0.148 0.000 2.828 135 V HA -0.092 4.026 4.120 -0.003 0.000 0.260 135 V C 2.217 178.194 176.094 -0.195 0.000 1.101 135 V CA 1.222 63.436 62.300 -0.144 0.000 1.123 135 V CB -0.726 31.017 31.823 -0.133 0.000 0.704 135 V HN 0.426 nan 8.190 nan 0.000 0.493 136 L N 0.048 121.096 121.223 -0.292 0.000 2.121 136 L HA -0.033 4.305 4.340 -0.003 0.000 0.200 136 L C 2.540 179.180 176.870 -0.383 0.000 1.077 136 L CA 1.833 56.397 54.840 -0.459 0.000 0.766 136 L CB -0.583 40.950 42.059 -0.878 0.000 0.931 136 L HN 0.496 nan 8.230 nan 0.000 0.452 137 T N -5.049 109.324 114.554 -0.302 0.000 3.129 137 T HA -0.011 4.337 4.350 -0.003 0.000 0.251 137 T C 1.702 176.354 174.700 -0.080 0.000 1.117 137 T CA 0.532 62.553 62.100 -0.133 0.000 1.034 137 T CB 0.382 69.239 68.868 -0.020 0.000 0.968 137 T HN 0.022 nan 8.240 nan 0.000 0.526 138 S N 0.254 115.896 115.700 -0.095 0.000 2.489 138 S HA 0.187 4.656 4.470 -0.003 0.000 0.228 138 S C 1.092 175.655 174.600 -0.061 0.000 0.995 138 S CA -0.002 58.160 58.200 -0.064 0.000 0.934 138 S CB -0.266 62.896 63.200 -0.064 0.000 0.771 138 S HN 0.535 nan 8.310 nan 0.000 0.522 139 K N 0.000 120.351 120.400 -0.081 0.000 2.780 139 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 139 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 139 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543