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 1q95_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.930 176.300 -0.617 0.000 1.140 1 M CA 0.000 55.025 55.300 -0.458 0.000 0.988 1 M CB 0.000 32.284 32.600 -0.527 0.000 1.302 2 T N 1.390 115.697 114.554 -0.411 0.000 3.688 2 T HA 0.212 4.562 4.350 0.000 0.000 0.307 2 T C -0.467 174.086 174.700 -0.245 0.000 1.382 2 T CA -0.251 61.696 62.100 -0.255 0.000 1.136 2 T CB -0.954 67.835 68.868 -0.131 0.000 1.207 2 T HN 0.301 nan 8.240 nan 0.000 0.854 3 H N 2.751 121.811 119.070 -0.016 0.000 3.160 3 H HA 0.128 4.684 4.556 0.000 0.000 0.257 3 H C -0.034 175.288 175.328 -0.011 0.000 1.140 3 H CA -0.047 55.992 56.048 -0.014 0.000 1.492 3 H CB 0.565 30.318 29.762 -0.014 0.000 1.529 3 H HN 0.569 nan 8.280 nan 0.000 0.490 4 D N 0.706 121.151 120.400 0.075 0.000 2.473 4 D HA -0.020 4.620 4.640 0.000 0.000 0.242 4 D C 1.497 177.820 176.300 0.038 0.000 1.106 4 D CA -0.158 53.869 54.000 0.043 0.000 0.854 4 D CB 0.645 41.455 40.800 0.016 0.000 1.192 4 D HN 0.349 nan 8.370 nan 0.000 0.503 5 N N 0.667 119.394 118.700 0.045 0.000 2.148 5 N HA 0.031 4.771 4.740 0.000 0.000 0.186 5 N C 0.377 175.905 175.510 0.029 0.000 1.031 5 N CA 1.050 54.119 53.050 0.032 0.000 0.848 5 N CB 0.421 38.927 38.487 0.033 0.000 1.005 5 N HN 0.159 nan 8.380 nan 0.000 0.427 6 K N -0.191 120.235 120.400 0.043 0.000 2.439 6 K HA 0.454 4.774 4.320 0.000 0.000 0.260 6 K C -0.613 175.989 176.600 0.003 0.000 1.032 6 K CA -0.627 55.668 56.287 0.014 0.000 0.882 6 K CB 1.706 34.205 32.500 -0.002 0.000 1.420 6 K HN -0.155 nan 8.250 nan 0.000 0.455 7 L N 2.793 123.986 121.223 -0.049 0.000 2.648 7 L HA 0.151 4.491 4.340 0.000 0.000 0.238 7 L C -0.496 176.218 176.870 -0.260 0.000 1.316 7 L CA -0.069 54.708 54.840 -0.105 0.000 1.241 7 L CB -0.703 41.316 42.059 -0.067 0.000 1.499 7 L HN 0.670 nan 8.230 nan 0.000 0.411 8 Q N -0.225 119.245 119.800 -0.550 0.000 2.541 8 Q HA -0.157 4.183 4.340 0.000 0.000 0.257 8 Q C 0.042 175.864 176.000 -0.296 0.000 1.359 8 Q CA 0.321 55.647 55.803 -0.796 0.000 0.725 8 Q CB -0.372 27.941 28.738 -0.710 0.000 0.833 8 Q HN 0.314 nan 8.270 nan 0.000 0.310 9 V N 3.089 122.901 119.914 -0.170 0.000 2.239 9 V HA -0.048 4.072 4.120 0.000 0.000 0.242 9 V C 1.385 177.442 176.094 -0.062 0.000 1.038 9 V CA 2.017 64.270 62.300 -0.078 0.000 1.002 9 V CB -0.345 31.461 31.823 -0.028 0.000 0.641 9 V HN 0.832 nan 8.190 nan 0.000 0.449 10 E N -1.850 118.324 120.200 -0.044 0.000 2.493 10 E HA 0.622 4.972 4.350 0.000 0.000 0.243 10 E C 0.475 177.062 176.600 -0.022 0.000 0.875 10 E CA 0.160 56.544 56.400 -0.026 0.000 0.872 10 E CB 2.252 31.948 29.700 -0.007 0.000 1.476 10 E HN 0.088 nan 8.360 nan 0.000 0.394 11 A N 0.365 123.181 122.820 -0.007 0.000 2.164 11 A HA 0.386 4.706 4.320 0.000 0.000 0.218 11 A C 0.534 178.125 177.584 0.011 0.000 2.050 11 A CA -0.094 51.944 52.037 0.002 0.000 0.910 11 A CB -0.053 18.948 19.000 0.003 0.000 1.391 11 A HN 0.458 nan 8.150 nan 0.000 0.614 12 I N 1.427 122.005 120.570 0.014 0.000 2.339 12 I HA 0.261 4.431 4.170 0.000 0.000 0.290 12 I C -0.889 175.239 176.117 0.018 0.000 0.994 12 I CA -0.243 61.070 61.300 0.022 0.000 1.191 12 I CB 1.561 39.578 38.000 0.029 0.000 1.343 12 I HN 0.235 nan 8.210 nan 0.000 0.458 13 K N 7.179 127.591 120.400 0.019 0.000 2.404 13 K HA 0.478 4.798 4.320 0.000 0.000 0.257 13 K C 0.150 176.763 176.600 0.022 0.000 1.026 13 K CA -0.443 55.852 56.287 0.013 0.000 0.951 13 K CB 1.525 34.028 32.500 0.004 0.000 1.203 13 K HN 0.541 nan 8.250 nan 0.000 0.446 14 R N 0.825 121.331 120.500 0.011 0.000 2.544 14 R HA 0.101 4.441 4.340 0.000 0.000 0.303 14 R C 0.980 177.259 176.300 -0.035 0.000 0.939 14 R CA -0.109 55.993 56.100 0.003 0.000 1.102 14 R CB 1.180 31.488 30.300 0.013 0.000 1.440 14 R HN 0.653 nan 8.270 nan 0.000 0.532 15 G N 0.236 109.014 108.800 -0.036 0.000 3.380 15 G HA2 0.212 4.172 3.960 0.000 0.000 0.188 15 G HA3 0.212 4.172 3.960 0.000 0.000 0.188 15 G C -0.072 174.786 174.900 -0.071 0.000 1.892 15 G CA 0.263 45.324 45.100 -0.065 0.000 0.912 15 G HN 0.038 nan 8.290 nan 0.000 0.609 16 T N -1.159 113.365 114.554 -0.050 0.000 2.901 16 T HA 0.600 4.950 4.350 0.000 0.000 0.293 16 T C -1.359 173.335 174.700 -0.010 0.000 1.084 16 T CA -0.320 61.757 62.100 -0.039 0.000 1.008 16 T CB 2.317 71.156 68.868 -0.049 0.000 1.170 16 T HN 0.311 nan 8.240 nan 0.000 0.509 17 V N 1.891 121.806 119.914 0.002 0.000 2.623 17 V HA 0.486 4.606 4.120 0.000 0.000 0.304 17 V C -0.823 175.293 176.094 0.038 0.000 1.054 17 V CA -0.779 61.534 62.300 0.021 0.000 0.882 17 V CB 1.751 33.588 31.823 0.024 0.000 1.002 17 V HN 0.764 nan 8.190 nan 0.000 0.424 18 I N 4.526 125.128 120.570 0.052 0.000 2.321 18 I HA 0.477 4.647 4.170 0.000 0.000 0.291 18 I C -0.671 175.503 176.117 0.096 0.000 0.998 18 I CA -0.137 61.207 61.300 0.073 0.000 1.227 18 I CB 1.170 39.219 38.000 0.081 0.000 1.368 18 I HN 0.566 nan 8.210 nan 0.000 0.466 19 D N 4.862 125.348 120.400 0.143 0.000 2.457 19 D HA 0.389 5.029 4.640 0.000 0.000 0.240 19 D C -0.830 175.721 176.300 0.418 0.000 1.041 19 D CA -0.557 53.601 54.000 0.264 0.000 0.861 19 D CB 1.563 42.582 40.800 0.364 0.000 1.394 19 D HN 0.497 nan 8.370 nan 0.000 0.473 20 H N -0.201 118.886 119.070 0.028 0.000 3.194 20 H HA -0.108 4.448 4.556 0.000 0.000 0.347 20 H C -0.828 174.522 175.328 0.037 0.000 1.106 20 H CA 0.347 56.413 56.048 0.030 0.000 1.110 20 H CB -1.620 28.159 29.762 0.028 0.000 1.586 20 H HN 0.318 nan 8.280 nan 0.000 0.391 21 I N 2.749 123.382 120.570 0.104 0.000 2.436 21 I HA 0.330 4.500 4.170 0.000 0.000 0.289 21 I C -1.927 174.228 176.117 0.065 0.000 1.010 21 I CA -2.167 59.185 61.300 0.087 0.000 1.098 21 I CB 2.056 40.097 38.000 0.069 0.000 1.266 21 I HN 0.127 nan 8.210 nan 0.000 0.434 22 P HA -0.139 nan 4.420 nan 0.000 0.274 22 P C -0.329 176.996 177.300 0.043 0.000 1.248 22 P CA -0.169 62.965 63.100 0.057 0.000 0.827 22 P CB 0.424 32.162 31.700 0.065 0.000 0.972 23 A N 1.418 124.259 122.820 0.034 0.000 2.512 23 A HA -0.030 4.290 4.320 0.000 0.000 0.278 23 A C 1.041 178.644 177.584 0.032 0.000 1.128 23 A CA 0.720 52.772 52.037 0.025 0.000 0.818 23 A CB -1.585 17.425 19.000 0.017 0.000 1.044 23 A HN 0.690 nan 8.150 nan 0.000 0.526 24 Q N 1.108 120.929 119.800 0.034 0.000 2.362 24 Q HA -0.200 4.140 4.340 0.000 0.000 0.220 24 Q C 0.598 176.650 176.000 0.086 0.000 0.713 24 Q CA 1.226 57.061 55.803 0.053 0.000 1.345 24 Q CB -1.018 27.741 28.738 0.036 0.000 1.570 24 Q HN 0.772 nan 8.270 nan 0.000 0.701 25 I N -0.713 119.897 120.570 0.067 0.000 2.830 25 I HA -0.091 4.079 4.170 0.000 0.000 0.263 25 I C 2.230 178.366 176.117 0.033 0.000 1.230 25 I CA 1.592 62.928 61.300 0.060 0.000 1.480 25 I CB -1.250 36.791 38.000 0.069 0.000 1.095 25 I HN 0.428 nan 8.210 nan 0.000 0.455 26 G N 0.541 109.374 108.800 0.054 0.000 2.418 26 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 26 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 26 G C 1.621 176.553 174.900 0.052 0.000 1.158 26 G CA 0.272 45.397 45.100 0.042 0.000 0.771 26 G HN 0.298 nan 8.290 nan 0.000 0.545 27 F N 1.801 121.720 119.950 -0.052 0.000 2.051 27 F HA 0.028 4.555 4.527 0.000 0.000 0.296 27 F C 2.702 178.448 175.800 -0.091 0.000 1.122 27 F CA 1.779 59.745 58.000 -0.058 0.000 1.201 27 F CB -0.309 38.666 39.000 -0.041 0.000 0.978 27 F HN 0.045 nan 8.300 nan 0.000 0.472 28 K N -0.037 120.268 120.400 -0.159 0.000 2.063 28 K HA -0.217 4.103 4.320 0.000 0.000 0.208 28 K C 1.990 178.337 176.600 -0.422 0.000 1.048 28 K CA 1.685 57.792 56.287 -0.301 0.000 0.928 28 K CB -0.767 31.667 32.500 -0.109 0.000 0.713 28 K HN 0.254 nan 8.250 nan 0.000 0.442 29 L N 1.471 122.474 121.223 -0.367 0.000 2.043 29 L HA -0.200 4.140 4.340 0.000 0.000 0.212 29 L C 2.013 178.567 176.870 -0.526 0.000 1.075 29 L CA 1.607 56.136 54.840 -0.518 0.000 0.752 29 L CB -0.323 41.568 42.059 -0.280 0.000 0.891 29 L HN 0.165 nan 8.230 nan 0.000 0.432 30 L N -2.102 118.921 121.223 -0.333 0.000 2.093 30 L HA -0.154 4.186 4.340 0.000 0.000 0.208 30 L C 2.567 179.259 176.870 -0.297 0.000 1.085 30 L CA 1.321 56.017 54.840 -0.240 0.000 0.755 30 L CB -0.581 41.381 42.059 -0.162 0.000 0.904 30 L HN 0.233 nan 8.230 nan 0.000 0.435 31 S N -0.436 115.003 115.700 -0.435 0.000 2.453 31 S HA 0.000 4.470 4.470 0.000 0.000 0.231 31 S C 1.897 176.310 174.600 -0.311 0.000 1.005 31 S CA 0.540 58.509 58.200 -0.385 0.000 0.949 31 S CB 0.014 62.905 63.200 -0.514 0.000 0.774 31 S HN 0.249 nan 8.310 nan 0.000 0.510 32 L N -0.236 120.719 121.223 -0.446 0.000 2.007 32 L HA 0.097 4.437 4.340 0.000 0.000 0.205 32 L C 0.691 177.427 176.870 -0.224 0.000 1.073 32 L CA 1.063 55.622 54.840 -0.468 0.000 0.744 32 L CB -0.469 41.031 42.059 -0.932 0.000 0.898 32 L HN 0.329 nan 8.230 nan 0.000 0.435 33 F N 0.942 120.814 119.950 -0.130 0.000 2.733 33 F HA 0.134 4.661 4.527 0.000 0.000 0.344 33 F C 1.101 176.861 175.800 -0.067 0.000 1.179 33 F CA -0.757 57.193 58.000 -0.083 0.000 1.316 33 F CB -0.436 38.519 39.000 -0.075 0.000 1.577 33 F HN 0.014 nan 8.300 nan 0.000 0.591 34 K N 0.742 121.185 120.400 0.070 0.000 2.293 34 K HA 0.185 4.505 4.320 0.000 0.000 0.248 34 K C 0.324 176.949 176.600 0.042 0.000 1.094 34 K CA -0.210 56.091 56.287 0.023 0.000 0.824 34 K CB 0.356 32.852 32.500 -0.007 0.000 1.106 34 K HN 0.295 nan 8.250 nan 0.000 0.514 35 L N 0.355 121.591 121.223 0.022 0.000 2.399 35 L HA 0.152 4.492 4.340 0.000 0.000 0.266 35 L C 0.956 177.839 176.870 0.022 0.000 1.114 35 L CA -0.351 54.503 54.840 0.023 0.000 0.804 35 L CB 1.278 43.346 42.059 0.015 0.000 1.146 35 L HN 0.724 nan 8.230 nan 0.000 0.451 36 T N -0.454 114.113 114.554 0.022 0.000 3.479 36 T HA 0.171 4.521 4.350 0.000 0.000 0.197 36 T C 0.833 175.542 174.700 0.016 0.000 0.912 36 T CA -0.053 62.059 62.100 0.020 0.000 1.281 36 T CB 0.487 69.367 68.868 0.020 0.000 1.588 36 T HN 0.618 nan 8.240 nan 0.000 0.389 37 E N 0.667 120.876 120.200 0.015 0.000 3.045 37 E HA 0.204 4.554 4.350 0.000 0.000 0.219 37 E C 0.051 176.659 176.600 0.014 0.000 1.168 37 E CA 0.103 56.511 56.400 0.013 0.000 1.067 37 E CB -0.288 29.419 29.700 0.011 0.000 2.714 37 E HN 0.483 nan 8.360 nan 0.000 0.562 38 T N 2.091 116.653 114.554 0.014 0.000 2.809 38 T HA -0.125 4.225 4.350 0.000 0.000 0.283 38 T C 0.081 174.791 174.700 0.016 0.000 1.031 38 T CA -0.022 62.087 62.100 0.015 0.000 1.135 38 T CB -0.081 68.797 68.868 0.018 0.000 1.070 38 T HN 0.007 nan 8.240 nan 0.000 0.488 39 D N 3.379 123.788 120.400 0.016 0.000 2.581 39 D HA -0.034 4.606 4.640 0.000 0.000 0.238 39 D C 0.652 176.963 176.300 0.017 0.000 1.145 39 D CA 0.436 54.445 54.000 0.015 0.000 0.866 39 D CB 0.449 41.258 40.800 0.014 0.000 1.151 39 D HN 0.510 nan 8.370 nan 0.000 0.500 40 Q N 2.850 122.660 119.800 0.017 0.000 2.297 40 Q HA 0.100 4.440 4.340 0.000 0.000 0.267 40 Q C 0.825 176.836 176.000 0.017 0.000 1.006 40 Q CA -0.250 55.563 55.803 0.018 0.000 0.896 40 Q CB 0.781 29.529 28.738 0.018 0.000 1.186 40 Q HN 0.161 nan 8.270 nan 0.000 0.392 41 R N 1.412 121.923 120.500 0.018 0.000 2.944 41 R HA 0.177 4.517 4.340 0.000 0.000 0.279 41 R C 0.062 176.371 176.300 0.015 0.000 1.048 41 R CA -0.197 55.913 56.100 0.016 0.000 1.196 41 R CB -0.024 30.285 30.300 0.015 0.000 1.134 41 R HN 0.424 nan 8.270 nan 0.000 0.525 42 I N 0.503 121.081 120.570 0.013 0.000 2.420 42 I HA 0.208 4.378 4.170 0.000 0.000 0.282 42 I C -0.280 175.844 176.117 0.011 0.000 1.019 42 I CA 0.243 61.551 61.300 0.012 0.000 1.130 42 I CB 1.715 39.721 38.000 0.011 0.000 1.262 42 I HN 0.391 nan 8.210 nan 0.000 0.454 43 T N 5.968 120.530 114.554 0.012 0.000 2.907 43 T HA 0.626 4.976 4.350 0.000 0.000 0.292 43 T C 0.166 174.873 174.700 0.011 0.000 1.043 43 T CA -0.587 61.519 62.100 0.011 0.000 1.003 43 T CB 1.644 70.520 68.868 0.012 0.000 1.084 43 T HN 0.159 nan 8.240 nan 0.000 0.483 44 I N 1.999 122.574 120.570 0.007 0.000 2.634 44 I HA 0.262 4.432 4.170 0.000 0.000 0.284 44 I C 1.565 177.688 176.117 0.010 0.000 1.124 44 I CA -0.020 61.283 61.300 0.005 0.000 1.417 44 I CB 0.628 38.627 38.000 -0.002 0.000 1.396 44 I HN 0.848 nan 8.210 nan 0.000 0.571 45 G N 6.495 115.302 108.800 0.011 0.000 2.751 45 G HA2 0.215 4.175 3.960 0.000 0.000 0.187 45 G HA3 0.215 4.175 3.960 0.000 0.000 0.187 45 G C 0.274 175.181 174.900 0.013 0.000 1.733 45 G CA -0.237 44.873 45.100 0.017 0.000 0.898 45 G HN 0.395 nan 8.290 nan 0.000 0.408 46 L N 0.639 121.868 121.223 0.009 0.000 2.334 46 L HA 0.455 4.795 4.340 0.000 0.000 0.270 46 L C -0.152 176.714 176.870 -0.008 0.000 1.018 46 L CA -0.604 54.237 54.840 0.002 0.000 0.811 46 L CB 1.808 43.869 42.059 0.003 0.000 1.271 46 L HN 0.385 nan 8.230 nan 0.000 0.443 47 N N 2.343 121.034 118.700 -0.014 0.000 2.261 47 N HA 0.193 4.933 4.740 0.000 0.000 0.241 47 N C -0.894 174.601 175.510 -0.024 0.000 1.374 47 N CA -0.079 52.958 53.050 -0.022 0.000 0.802 47 N CB 0.971 39.441 38.487 -0.028 0.000 1.339 47 N HN 0.369 nan 8.380 nan 0.000 0.498 48 L N 2.096 123.306 121.223 -0.022 0.000 2.278 48 L HA 0.310 4.650 4.340 0.000 0.000 0.287 48 L C -0.973 175.882 176.870 -0.026 0.000 1.072 48 L CA -1.092 53.731 54.840 -0.028 0.000 0.819 48 L CB 0.949 42.988 42.059 -0.034 0.000 1.176 48 L HN -0.187 nan 8.230 nan 0.000 0.435 49 P HA 0.038 nan 4.420 nan 0.000 0.216 49 P C 0.149 177.435 177.300 -0.023 0.000 1.156 49 P CA 0.364 63.451 63.100 -0.022 0.000 0.855 49 P CB 0.453 32.142 31.700 -0.019 0.000 0.786 50 S N -2.887 112.796 115.700 -0.027 0.000 2.643 50 S HA 0.622 5.092 4.470 0.000 0.000 0.266 50 S C -1.527 173.050 174.600 -0.039 0.000 1.130 50 S CA -0.245 57.937 58.200 -0.029 0.000 0.817 50 S CB 0.775 63.963 63.200 -0.021 0.000 1.107 50 S HN 0.162 nan 8.310 nan 0.000 0.471 51 G N 0.548 109.322 108.800 -0.043 0.000 2.659 51 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 51 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 51 G C -0.035 174.845 174.900 -0.034 0.000 1.369 51 G CA -0.400 44.666 45.100 -0.057 0.000 0.937 51 G HN 0.542 nan 8.290 nan 0.000 0.485 52 E N 0.731 120.917 120.200 -0.022 0.000 2.171 52 E HA -0.172 4.178 4.350 0.000 0.000 0.197 52 E C 2.084 178.688 176.600 0.007 0.000 0.997 52 E CA 1.030 57.429 56.400 -0.000 0.000 0.810 52 E CB 0.060 29.769 29.700 0.015 0.000 0.738 52 E HN 0.615 nan 8.360 nan 0.000 0.467 53 M N -1.141 118.461 119.600 0.003 0.000 2.506 53 M HA 0.038 4.518 4.480 0.000 0.000 0.260 53 M C 0.900 177.203 176.300 0.006 0.000 1.104 53 M CA 1.278 56.590 55.300 0.021 0.000 1.112 53 M CB 0.335 32.967 32.600 0.053 0.000 1.401 53 M HN 0.127 nan 8.290 nan 0.000 0.473 54 G N 0.916 109.708 108.800 -0.014 0.000 2.594 54 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 54 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 54 G C -0.918 173.969 174.900 -0.022 0.000 1.163 54 G CA -0.604 44.489 45.100 -0.013 0.000 1.074 54 G HN 0.458 nan 8.290 nan 0.000 0.589 55 R N 1.215 121.708 120.500 -0.011 0.000 2.502 55 R HA 0.459 4.799 4.340 0.000 0.000 0.292 55 R C 0.428 176.719 176.300 -0.016 0.000 0.998 55 R CA 0.917 57.010 56.100 -0.011 0.000 1.056 55 R CB 0.629 30.929 30.300 0.000 0.000 0.939 55 R HN 0.670 nan 8.270 nan 0.000 0.411 56 K N 1.347 121.730 120.400 -0.028 0.000 2.466 56 K HA 0.332 4.652 4.320 0.000 0.000 0.277 56 K C -1.567 175.022 176.600 -0.019 0.000 1.039 56 K CA -0.766 55.496 56.287 -0.040 0.000 0.904 56 K CB 2.051 34.480 32.500 -0.118 0.000 1.506 56 K HN 0.452 nan 8.250 nan 0.000 0.441 57 D N 1.311 121.705 120.400 -0.009 0.000 2.803 57 D HA 0.276 4.916 4.640 0.000 0.000 0.218 57 D C -0.818 175.494 176.300 0.019 0.000 1.245 57 D CA -0.400 53.606 54.000 0.011 0.000 0.821 57 D CB 1.777 42.595 40.800 0.031 0.000 1.626 57 D HN 0.384 nan 8.370 nan 0.000 0.487 58 L N 1.995 123.230 121.223 0.020 0.000 3.083 58 L HA 0.297 4.637 4.340 0.000 0.000 0.286 58 L C -0.144 176.746 176.870 0.034 0.000 1.307 58 L CA -0.506 54.352 54.840 0.029 0.000 0.897 58 L CB 0.172 42.240 42.059 0.015 0.000 1.306 58 L HN 0.214 nan 8.230 nan 0.000 0.569 59 I N 1.398 121.992 120.570 0.040 0.000 2.919 59 I HA -0.143 4.027 4.170 0.000 0.000 0.303 59 I C 0.523 176.665 176.117 0.042 0.000 1.221 59 I CA 1.263 62.588 61.300 0.041 0.000 1.444 59 I CB -0.027 38.001 38.000 0.048 0.000 1.331 59 I HN 0.273 nan 8.210 nan 0.000 0.572 60 K N 6.384 126.804 120.400 0.034 0.000 2.482 60 K HA 0.843 5.163 4.320 0.000 0.000 0.257 60 K C -1.018 175.595 176.600 0.023 0.000 0.969 60 K CA -0.727 55.575 56.287 0.026 0.000 0.842 60 K CB 2.539 35.050 32.500 0.018 0.000 1.359 60 K HN 0.378 nan 8.250 nan 0.000 0.441 61 I N 0.206 120.784 120.570 0.013 0.000 3.334 61 I HA 0.378 4.548 4.170 0.000 0.000 0.316 61 I C -1.201 174.911 176.117 -0.009 0.000 1.251 61 I CA -0.969 60.336 61.300 0.007 0.000 0.929 61 I CB 2.673 40.680 38.000 0.010 0.000 1.317 61 I HN 0.557 nan 8.210 nan 0.000 0.479 62 E N 0.930 121.123 120.200 -0.012 0.000 2.390 62 E HA 0.372 4.722 4.350 0.000 0.000 0.277 62 E C -1.154 175.430 176.600 -0.027 0.000 0.939 62 E CA -0.825 55.560 56.400 -0.026 0.000 0.769 62 E CB 1.784 31.477 29.700 -0.011 0.000 1.251 62 E HN 0.577 nan 8.360 nan 0.000 0.450 63 N N 0.679 119.346 118.700 -0.056 0.000 2.740 63 N HA -0.124 4.616 4.740 0.000 0.000 0.248 63 N C -1.296 174.216 175.510 0.003 0.000 1.062 63 N CA 1.279 54.309 53.050 -0.032 0.000 0.704 63 N CB -0.821 37.683 38.487 0.029 0.000 0.968 63 N HN 0.432 nan 8.380 nan 0.000 0.547 64 T N 0.470 114.971 114.554 -0.088 0.000 2.886 64 T HA 0.536 4.886 4.350 0.000 0.000 0.292 64 T C -0.328 174.302 174.700 -0.117 0.000 1.012 64 T CA -0.386 61.717 62.100 0.005 0.000 0.982 64 T CB 1.010 69.874 68.868 -0.008 0.000 1.018 64 T HN 0.018 nan 8.240 nan 0.000 0.451 65 F N 3.144 123.076 119.950 -0.029 0.000 2.313 65 F HA 0.504 5.031 4.527 0.000 0.000 0.369 65 F C -0.078 175.698 175.800 -0.040 0.000 1.109 65 F CA -1.030 56.954 58.000 -0.027 0.000 1.132 65 F CB 0.411 39.398 39.000 -0.022 0.000 1.291 65 F HN 0.181 nan 8.300 nan 0.000 0.496 66 L N 3.541 124.794 121.223 0.050 0.000 2.342 66 L HA 0.469 4.809 4.340 0.000 0.000 0.276 66 L C 0.435 177.316 176.870 0.018 0.000 0.997 66 L CA -0.170 54.677 54.840 0.013 0.000 0.838 66 L CB 1.611 43.650 42.059 -0.034 0.000 1.224 66 L HN 0.714 nan 8.230 nan 0.000 0.416 67 S N -0.069 115.649 115.700 0.029 0.000 3.718 67 S HA 0.231 4.701 4.470 0.000 0.000 0.238 67 S C 0.546 175.158 174.600 0.020 0.000 1.136 67 S CA -0.530 57.687 58.200 0.027 0.000 0.950 67 S CB 0.587 63.815 63.200 0.047 0.000 1.096 67 S HN 0.396 nan 8.310 nan 0.000 0.467 68 E N 2.279 122.492 120.200 0.021 0.000 4.034 68 E HA 0.329 4.679 4.350 0.000 0.000 0.297 68 E C 0.505 177.112 176.600 0.012 0.000 1.372 68 E CA -0.289 56.120 56.400 0.015 0.000 1.555 68 E CB -0.072 29.637 29.700 0.014 0.000 1.488 68 E HN 0.299 nan 8.360 nan 0.000 0.782 69 D N 0.925 121.333 120.400 0.013 0.000 2.062 69 D HA -0.199 4.441 4.640 0.000 0.000 0.249 69 D C 1.657 177.967 176.300 0.017 0.000 1.114 69 D CA 1.271 55.283 54.000 0.019 0.000 0.990 69 D CB -0.338 40.474 40.800 0.020 0.000 1.442 69 D HN 0.335 nan 8.370 nan 0.000 0.533 70 Q N 0.193 120.002 119.800 0.015 0.000 2.449 70 Q HA -0.117 4.223 4.340 0.000 0.000 0.214 70 Q C 1.686 177.663 176.000 -0.038 0.000 0.986 70 Q CA 0.672 56.479 55.803 0.007 0.000 0.893 70 Q CB -0.086 28.659 28.738 0.011 0.000 0.940 70 Q HN 0.304 nan 8.270 nan 0.000 0.477 71 V N -2.791 117.101 119.914 -0.037 0.000 3.170 71 V HA 0.247 4.367 4.120 0.000 0.000 0.354 71 V C 0.061 176.113 176.094 -0.069 0.000 1.350 71 V CA -0.078 62.181 62.300 -0.069 0.000 1.244 71 V CB 0.306 32.115 31.823 -0.022 0.000 1.222 71 V HN 0.077 nan 8.190 nan 0.000 0.478 72 D N 0.840 121.212 120.400 -0.046 0.000 3.443 72 D HA 0.051 4.691 4.640 0.000 0.000 0.243 72 D C 0.141 176.472 176.300 0.051 0.000 1.446 72 D CA -0.075 53.922 54.000 -0.005 0.000 0.880 72 D CB 0.699 41.506 40.800 0.012 0.000 1.470 72 D HN 0.298 nan 8.370 nan 0.000 0.658 73 Q N 1.217 121.067 119.800 0.084 0.000 2.212 73 Q HA 0.224 4.564 4.340 0.000 0.000 0.213 73 Q C 1.810 177.989 176.000 0.299 0.000 0.874 73 Q CA -0.099 55.820 55.803 0.193 0.000 0.965 73 Q CB 0.799 29.680 28.738 0.239 0.000 1.074 73 Q HN 0.592 nan 8.270 nan 0.000 0.473 74 L N -0.647 120.718 121.223 0.237 0.000 2.313 74 L HA 0.028 4.368 4.340 0.000 0.000 0.214 74 L C 2.103 179.099 176.870 0.211 0.000 1.119 74 L CA 0.623 55.612 54.840 0.249 0.000 0.809 74 L CB -0.391 41.781 42.059 0.188 0.000 0.933 74 L HN 0.106 nan 8.230 nan 0.000 0.449 75 A N 0.006 122.920 122.820 0.156 0.000 2.125 75 A HA -0.161 4.159 4.320 0.000 0.000 0.219 75 A C 2.162 179.814 177.584 0.114 0.000 1.156 75 A CA 1.337 53.440 52.037 0.110 0.000 0.671 75 A CB -0.277 18.765 19.000 0.070 0.000 0.794 75 A HN 0.350 nan 8.150 nan 0.000 0.459 76 L N -2.653 118.672 121.223 0.169 0.000 2.200 76 L HA 0.166 4.506 4.340 0.000 0.000 0.200 76 L C 2.111 179.051 176.870 0.117 0.000 1.072 76 L CA 1.534 56.443 54.840 0.115 0.000 0.787 76 L CB -0.380 41.732 42.059 0.089 0.000 0.957 76 L HN 0.391 nan 8.230 nan 0.000 0.459 77 Y N -0.385 119.977 120.300 0.103 0.000 2.269 77 Y HA 0.359 4.909 4.550 0.000 0.000 0.294 77 Y C 1.372 177.313 175.900 0.068 0.000 1.120 77 Y CA 0.422 58.564 58.100 0.070 0.000 1.159 77 Y CB -0.308 38.167 38.460 0.024 0.000 1.024 77 Y HN 0.151 nan 8.280 nan 0.000 0.532 78 A N 0.883 123.849 122.820 0.244 0.000 2.786 78 A HA 0.475 4.795 4.320 0.000 0.000 0.346 78 A C -2.713 174.947 177.584 0.127 0.000 1.265 78 A CA -1.594 50.539 52.037 0.160 0.000 0.858 78 A CB -0.390 18.695 19.000 0.141 0.000 1.118 78 A HN -0.066 nan 8.150 nan 0.000 0.482 79 P HA 0.075 nan 4.420 nan 0.000 0.262 79 P C -0.398 176.941 177.300 0.065 0.000 1.182 79 P CA 0.575 63.723 63.100 0.080 0.000 0.761 79 P CB 0.164 31.911 31.700 0.078 0.000 0.795 80 Q N -0.127 119.700 119.800 0.045 0.000 2.434 80 Q HA -0.204 4.136 4.340 0.000 0.000 0.366 80 Q C 0.053 176.069 176.000 0.027 0.000 1.398 80 Q CA 0.543 56.361 55.803 0.026 0.000 1.074 80 Q CB -1.443 27.307 28.738 0.020 0.000 1.236 80 Q HN 0.601 nan 8.270 nan 0.000 0.329 81 A N 1.142 123.978 122.820 0.027 0.000 3.791 81 A HA 0.921 5.241 4.320 0.000 0.000 0.159 81 A C 0.139 177.692 177.584 -0.053 0.000 1.359 81 A CA 0.369 52.425 52.037 0.031 0.000 0.899 81 A CB 2.059 21.109 19.000 0.085 0.000 1.642 81 A HN 0.467 nan 8.150 nan 0.000 0.612 82 T N -1.083 113.453 114.554 -0.029 0.000 3.225 82 T HA 0.519 4.869 4.350 0.000 0.000 0.356 82 T C -1.730 172.974 174.700 0.007 0.000 1.460 82 T CA 0.188 62.253 62.100 -0.058 0.000 1.126 82 T CB 0.589 69.342 68.868 -0.192 0.000 1.321 82 T HN 2.010 nan 8.240 nan 0.000 0.478 83 V N 2.389 122.305 119.914 0.003 0.000 3.049 83 V HA 0.779 4.899 4.120 0.000 0.000 0.309 83 V C -0.742 175.352 176.094 0.001 0.000 1.148 83 V CA -1.142 61.166 62.300 0.014 0.000 0.990 83 V CB 2.217 34.050 31.823 0.018 0.000 1.039 83 V HN 0.882 nan 8.190 nan 0.000 0.430 84 N N 1.591 120.291 118.700 -0.000 0.000 2.485 84 N HA 0.476 5.216 4.740 0.000 0.000 0.280 84 N C -0.165 175.334 175.510 -0.019 0.000 1.205 84 N CA -0.745 52.300 53.050 -0.008 0.000 0.959 84 N CB 1.712 40.197 38.487 -0.004 0.000 1.206 84 N HN 0.664 nan 8.380 nan 0.000 0.545 85 R N 1.108 121.597 120.500 -0.020 0.000 4.464 85 R HA 0.305 4.645 4.340 0.000 0.000 0.229 85 R C -0.216 176.053 176.300 -0.052 0.000 1.916 85 R CA -0.098 55.985 56.100 -0.030 0.000 1.601 85 R CB -0.958 29.333 30.300 -0.015 0.000 1.315 85 R HN 0.584 nan 8.270 nan 0.000 0.725 86 I N 1.379 121.910 120.570 -0.065 0.000 7.386 86 I HA -0.229 3.941 4.170 0.000 0.000 0.126 86 I C -0.798 175.291 176.117 -0.047 0.000 1.839 86 I CA 0.416 61.665 61.300 -0.086 0.000 2.038 86 I CB -0.552 37.356 38.000 -0.153 0.000 3.643 86 I HN 0.405 nan 8.210 nan 0.000 0.169 87 D N 6.877 127.260 120.400 -0.027 0.000 2.346 87 D HA 0.163 4.803 4.640 0.000 0.000 0.260 87 D C 0.148 176.452 176.300 0.008 0.000 1.252 87 D CA 0.290 54.287 54.000 -0.005 0.000 0.895 87 D CB 0.619 41.418 40.800 -0.001 0.000 1.097 87 D HN 0.307 nan 8.370 nan 0.000 0.489 88 N N 2.680 121.399 118.700 0.031 0.000 2.479 88 N HA 0.043 4.783 4.740 0.000 0.000 0.261 88 N C -0.082 175.529 175.510 0.168 0.000 0.979 88 N CA -0.452 52.639 53.050 0.070 0.000 0.930 88 N CB 1.269 39.782 38.487 0.043 0.000 1.172 88 N HN 0.445 nan 8.380 nan 0.000 0.499 89 Y N 1.884 122.180 120.300 -0.007 0.000 3.790 89 Y HA -0.305 4.245 4.550 0.000 0.000 0.226 89 Y C -0.050 175.849 175.900 -0.001 0.000 1.257 89 Y CA 1.149 59.247 58.100 -0.002 0.000 1.765 89 Y CB -1.760 36.698 38.460 -0.003 0.000 1.552 89 Y HN 0.815 nan 8.280 nan 0.000 0.650 90 E N -0.322 119.852 120.200 -0.044 0.000 3.375 90 E HA -0.103 4.247 4.350 0.000 0.000 0.160 90 E C -1.739 174.853 176.600 -0.014 0.000 1.617 90 E CA 0.714 57.073 56.400 -0.067 0.000 0.787 90 E CB -1.055 28.548 29.700 -0.162 0.000 1.087 90 E HN 0.292 nan 8.360 nan 0.000 0.375 91 V N 5.220 125.140 119.914 0.011 0.000 2.498 91 V HA 0.189 4.309 4.120 0.000 0.000 0.283 91 V C 0.513 176.613 176.094 0.010 0.000 1.015 91 V CA -0.636 61.676 62.300 0.021 0.000 0.867 91 V CB 1.669 33.516 31.823 0.040 0.000 1.025 91 V HN 0.399 nan 8.190 nan 0.000 0.441 92 V N 2.962 122.880 119.914 0.006 0.000 3.098 92 V HA 0.339 4.459 4.120 0.000 0.000 0.298 92 V C 1.238 177.334 176.094 0.004 0.000 1.200 92 V CA 1.384 63.687 62.300 0.005 0.000 1.321 92 V CB 0.692 32.517 31.823 0.004 0.000 0.947 92 V HN 1.151 nan 8.190 nan 0.000 0.513 93 G N 3.020 111.821 108.800 0.002 0.000 4.193 93 G HA2 0.127 4.087 3.960 0.000 0.000 0.238 93 G HA3 0.127 4.087 3.960 0.000 0.000 0.238 93 G C -0.371 174.526 174.900 -0.005 0.000 3.770 93 G CA -0.526 44.573 45.100 -0.001 0.000 0.587 93 G HN 0.734 nan 8.290 nan 0.000 0.219 94 K N 0.475 120.871 120.400 -0.007 0.000 2.542 94 K HA 0.356 4.676 4.320 0.000 0.000 0.276 94 K C -0.322 176.269 176.600 -0.015 0.000 0.963 94 K CA 0.566 56.844 56.287 -0.015 0.000 0.975 94 K CB 0.564 33.051 32.500 -0.021 0.000 0.901 94 K HN 0.309 nan 8.250 nan 0.000 0.506 95 S N 2.572 118.260 115.700 -0.021 0.000 2.616 95 S HA 0.183 4.653 4.470 0.000 0.000 0.276 95 S C -1.388 173.200 174.600 -0.020 0.000 1.159 95 S CA -0.853 57.338 58.200 -0.015 0.000 1.000 95 S CB 0.810 64.005 63.200 -0.008 0.000 1.117 95 S HN 0.717 nan 8.310 nan 0.000 0.464 96 R N 3.569 124.057 120.500 -0.019 0.000 2.357 96 R HA 0.497 4.837 4.340 0.000 0.000 0.296 96 R C -2.466 173.831 176.300 -0.004 0.000 1.052 96 R CA -1.503 54.585 56.100 -0.020 0.000 0.988 96 R CB 0.301 30.589 30.300 -0.021 0.000 1.025 96 R HN 0.363 nan 8.270 nan 0.000 0.469 97 P HA -0.014 nan 4.420 nan 0.000 0.267 97 P C -1.215 176.095 177.300 0.016 0.000 1.205 97 P CA 0.166 63.278 63.100 0.019 0.000 0.765 97 P CB 1.071 32.792 31.700 0.036 0.000 0.828 98 S N 3.418 119.128 115.700 0.017 0.000 2.438 98 S HA 0.290 4.760 4.470 0.000 0.000 0.316 98 S C -0.255 174.355 174.600 0.017 0.000 1.084 98 S CA -0.780 57.427 58.200 0.012 0.000 1.107 98 S CB -0.185 63.020 63.200 0.009 0.000 0.981 98 S HN 0.324 nan 8.310 nan 0.000 0.466 99 L N 8.728 129.957 121.223 0.011 0.000 2.660 99 L HA 0.263 4.603 4.340 0.000 0.000 0.272 99 L C -1.671 175.205 176.870 0.009 0.000 1.194 99 L CA -0.833 54.012 54.840 0.009 0.000 0.945 99 L CB -0.199 41.853 42.059 -0.010 0.000 1.212 99 L HN 0.505 nan 8.230 nan 0.000 0.490 100 P HA -0.004 nan 4.420 nan 0.000 0.269 100 P C -0.101 177.206 177.300 0.012 0.000 1.217 100 P CA -0.149 62.964 63.100 0.022 0.000 0.783 100 P CB 0.539 32.264 31.700 0.041 0.000 0.898 101 E N 1.818 122.024 120.200 0.011 0.000 2.086 101 E HA -0.040 4.310 4.350 0.000 0.000 0.190 101 E C 0.345 176.951 176.600 0.010 0.000 0.975 101 E CA 0.454 56.855 56.400 0.003 0.000 0.813 101 E CB 0.075 29.774 29.700 -0.002 0.000 0.768 101 E HN 0.387 nan 8.360 nan 0.000 0.457 102 R N -0.128 120.388 120.500 0.026 0.000 2.836 102 R HA 0.639 4.979 4.340 0.000 0.000 0.269 102 R C -1.082 175.267 176.300 0.081 0.000 1.010 102 R CA -0.813 55.316 56.100 0.048 0.000 0.930 102 R CB 1.925 32.242 30.300 0.028 0.000 1.218 102 R HN -0.000 nan 8.270 nan 0.000 0.473 103 I N 1.443 122.094 120.570 0.135 0.000 2.497 103 I HA 0.283 4.453 4.170 0.000 0.000 0.284 103 I C -1.157 175.095 176.117 0.224 0.000 1.060 103 I CA -0.692 60.709 61.300 0.169 0.000 1.071 103 I CB 2.004 40.108 38.000 0.173 0.000 1.216 103 I HN 0.375 nan 8.210 nan 0.000 0.442 104 D N 4.617 125.118 120.400 0.170 0.000 2.252 104 D HA 0.207 4.847 4.640 0.000 0.000 0.245 104 D C 0.520 176.924 176.300 0.174 0.000 1.009 104 D CA -0.407 53.693 54.000 0.168 0.000 0.870 104 D CB 1.731 42.593 40.800 0.104 0.000 1.251 104 D HN 0.529 nan 8.370 nan 0.000 0.460 105 N N 0.215 119.028 118.700 0.189 0.000 2.650 105 N HA -0.214 4.526 4.740 0.000 0.000 0.249 105 N C 0.450 176.065 175.510 0.175 0.000 1.155 105 N CA 0.879 54.032 53.050 0.172 0.000 0.747 105 N CB -0.551 38.009 38.487 0.122 0.000 1.132 105 N HN 0.228 nan 8.380 nan 0.000 0.564 106 V N -0.998 119.040 119.914 0.207 0.000 2.627 106 V HA 0.189 4.309 4.120 0.000 0.000 0.239 106 V C 1.589 177.796 176.094 0.189 0.000 1.077 106 V CA 0.814 63.230 62.300 0.192 0.000 1.103 106 V CB -0.142 31.808 31.823 0.212 0.000 0.802 106 V HN 0.182 nan 8.190 nan 0.000 0.482 107 L N -0.187 121.158 121.223 0.202 0.000 2.567 107 L HA 0.542 4.882 4.340 0.000 0.000 0.238 107 L C -0.546 176.472 176.870 0.246 0.000 1.168 107 L CA -0.370 54.541 54.840 0.119 0.000 0.817 107 L CB 0.968 42.933 42.059 -0.157 0.000 1.409 107 L HN -0.043 nan 8.230 nan 0.000 0.502 108 V N -0.194 119.831 119.914 0.185 0.000 2.612 108 V HA 0.112 4.232 4.120 0.000 0.000 0.301 108 V C -0.473 175.834 176.094 0.354 0.000 1.059 108 V CA -0.746 61.749 62.300 0.325 0.000 0.886 108 V CB 1.960 33.896 31.823 0.189 0.000 1.007 108 V HN 0.877 nan 8.190 nan 0.000 0.426 109 C N 8.085 127.768 119.300 0.637 0.000 2.523 109 C HA 0.106 4.566 4.460 0.000 0.000 0.406 109 C C -0.410 174.694 174.990 0.190 0.000 1.449 109 C CA -0.322 58.990 59.018 0.490 0.000 1.588 109 C CB 0.409 28.351 27.740 0.336 0.000 2.514 109 C HN 0.800 nan 8.230 nan 0.000 0.606 110 P HA -0.096 nan 4.420 nan 0.000 0.218 110 P C 0.062 177.349 177.300 -0.023 0.000 1.149 110 P CA 1.008 63.980 63.100 -0.213 0.000 0.817 110 P CB -0.110 31.263 31.700 -0.545 0.000 0.785 111 N N -0.239 118.477 118.700 0.028 0.000 2.427 111 N HA -0.028 4.712 4.740 0.000 0.000 0.269 111 N C 1.058 176.671 175.510 0.172 0.000 1.235 111 N CA 0.341 53.437 53.050 0.077 0.000 0.934 111 N CB 0.117 38.647 38.487 0.072 0.000 1.121 111 N HN -0.076 nan 8.380 nan 0.000 0.480 112 S N 2.618 118.407 115.700 0.148 0.000 2.442 112 S HA -0.178 4.292 4.470 0.000 0.000 0.236 112 S C 1.169 175.883 174.600 0.191 0.000 1.007 112 S CA 0.928 59.240 58.200 0.187 0.000 0.965 112 S CB -0.251 62.996 63.200 0.078 0.000 0.773 112 S HN 0.692 nan 8.310 nan 0.000 0.504 113 N N 0.290 119.050 118.700 0.100 0.000 2.320 113 N HA 0.206 4.946 4.740 0.000 0.000 0.237 113 N C -0.777 174.736 175.510 0.004 0.000 1.129 113 N CA -0.343 52.742 53.050 0.057 0.000 0.854 113 N CB 0.260 38.770 38.487 0.038 0.000 1.083 113 N HN 0.496 nan 8.380 nan 0.000 0.504 114 C N 0.413 119.672 119.300 -0.069 0.000 2.415 114 C HA 0.300 4.760 4.460 0.000 0.000 0.369 114 C C 2.183 177.043 174.990 -0.216 0.000 1.279 114 C CA -0.860 58.060 59.018 -0.163 0.000 1.886 114 C CB -1.214 26.371 27.740 -0.259 0.000 2.468 114 C HN 0.547 nan 8.230 nan 0.000 0.553 115 I N 5.232 125.712 120.570 -0.150 0.000 2.300 115 I HA -0.181 3.989 4.170 0.000 0.000 0.252 115 I C 2.561 178.520 176.117 -0.264 0.000 1.119 115 I CA 2.638 63.835 61.300 -0.171 0.000 1.384 115 I CB -0.092 37.808 38.000 -0.167 0.000 1.062 115 I HN 0.911 nan 8.210 nan 0.000 0.426 116 S N -0.983 114.474 115.700 -0.404 0.000 2.420 116 S HA -0.303 4.167 4.470 0.000 0.000 0.237 116 S C 1.961 176.481 174.600 -0.133 0.000 1.023 116 S CA 1.664 59.618 58.200 -0.409 0.000 0.991 116 S CB -1.259 61.742 63.200 -0.331 0.000 0.792 116 S HN 0.711 nan 8.310 nan 0.000 0.488 117 H N 1.642 120.672 119.070 -0.065 0.000 2.293 117 H HA 0.168 4.724 4.556 0.000 0.000 0.300 117 H C 2.136 177.443 175.328 -0.036 0.000 1.082 117 H CA 0.964 56.996 56.048 -0.027 0.000 1.308 117 H CB -0.184 29.573 29.762 -0.007 0.000 1.375 117 H HN 0.599 nan 8.280 nan 0.000 0.495 118 A N 0.677 123.547 122.820 0.083 0.000 2.411 118 A HA 0.083 4.403 4.320 0.000 0.000 0.251 118 A C -0.077 177.499 177.584 -0.013 0.000 1.317 118 A CA 0.079 52.133 52.037 0.028 0.000 0.904 118 A CB 0.202 19.214 19.000 0.020 0.000 0.993 118 A HN 0.211 nan 8.150 nan 0.000 0.504 119 E N -0.351 119.826 120.200 -0.039 0.000 2.343 119 E HA 0.368 4.718 4.350 0.000 0.000 0.270 119 E C -2.830 173.737 176.600 -0.056 0.000 0.895 119 E CA -2.148 54.211 56.400 -0.068 0.000 0.767 119 E CB 1.239 30.859 29.700 -0.132 0.000 1.248 119 E HN -0.104 nan 8.360 nan 0.000 0.440 120 P HA 0.062 nan 4.420 nan 0.000 0.231 120 P C -0.695 176.595 177.300 -0.018 0.000 1.756 120 P CA 0.151 63.239 63.100 -0.020 0.000 0.990 120 P CB -0.149 31.544 31.700 -0.011 0.000 1.973 121 V N -3.032 116.868 119.914 -0.023 0.000 3.188 121 V HA 0.602 4.722 4.120 0.000 0.000 0.305 121 V C -0.345 175.778 176.094 0.048 0.000 1.232 121 V CA -1.037 61.267 62.300 0.008 0.000 1.043 121 V CB 2.053 33.862 31.823 -0.023 0.000 1.068 121 V HN -0.052 nan 8.190 nan 0.000 0.439 122 S N 2.029 117.788 115.700 0.098 0.000 2.537 122 S HA 0.563 5.033 4.470 0.000 0.000 0.275 122 S C 0.434 175.141 174.600 0.179 0.000 1.272 122 S CA -0.117 58.158 58.200 0.124 0.000 1.050 122 S CB 1.075 64.340 63.200 0.108 0.000 0.961 122 S HN 1.383 nan 8.310 nan 0.000 0.496 123 S N 1.983 117.800 115.700 0.195 0.000 2.576 123 S HA 0.490 4.960 4.470 0.000 0.000 0.272 123 S C 0.062 174.733 174.600 0.118 0.000 1.352 123 S CA -0.658 57.667 58.200 0.209 0.000 1.021 123 S CB 0.834 64.275 63.200 0.402 0.000 0.887 123 S HN 0.652 nan 8.310 nan 0.000 0.542 124 S N 0.820 116.392 115.700 -0.215 0.000 2.562 124 S HA 0.677 5.147 4.470 0.000 0.000 0.274 124 S C -1.878 172.375 174.600 -0.578 0.000 1.160 124 S CA -0.798 57.283 58.200 -0.200 0.000 0.933 124 S CB 0.169 63.253 63.200 -0.194 0.000 1.100 124 S HN 0.567 nan 8.310 nan 0.000 0.468 125 F N 1.913 121.861 119.950 -0.003 0.000 2.588 125 F HA 0.769 5.296 4.527 0.000 0.000 0.310 125 F C 0.306 176.062 175.800 -0.073 0.000 1.082 125 F CA -0.854 57.118 58.000 -0.046 0.000 0.929 125 F CB 1.959 40.938 39.000 -0.035 0.000 1.254 125 F HN 0.685 nan 8.300 nan 0.000 0.455 126 A N 2.028 124.880 122.820 0.053 0.000 2.276 126 A HA 0.670 4.990 4.320 0.000 0.000 0.300 126 A C -0.727 176.846 177.584 -0.019 0.000 1.235 126 A CA -0.581 51.454 52.037 -0.004 0.000 0.867 126 A CB 0.208 19.181 19.000 -0.045 0.000 1.137 126 A HN 0.564 nan 8.150 nan 0.000 0.527 127 V N 3.249 123.154 119.914 -0.016 0.000 2.530 127 V HA 0.432 4.552 4.120 0.000 0.000 0.282 127 V C 0.603 176.661 176.094 -0.060 0.000 1.048 127 V CA -0.042 62.230 62.300 -0.046 0.000 0.997 127 V CB 0.952 32.758 31.823 -0.028 0.000 0.987 127 V HN 0.899 nan 8.190 nan 0.000 0.477 128 R N 3.107 123.555 120.500 -0.086 0.000 2.518 128 R HA 0.378 4.718 4.340 0.000 0.000 0.296 128 R C -0.673 175.573 176.300 -0.090 0.000 1.080 128 R CA -0.930 55.124 56.100 -0.076 0.000 0.922 128 R CB 1.016 31.273 30.300 -0.073 0.000 1.184 128 R HN 0.627 nan 8.270 nan 0.000 0.445 129 K N 3.073 123.428 120.400 -0.074 0.000 2.453 129 K HA 0.016 4.336 4.320 0.000 0.000 0.280 129 K C -0.481 176.077 176.600 -0.069 0.000 1.045 129 K CA 0.598 56.839 56.287 -0.077 0.000 1.059 129 K CB 0.457 32.925 32.500 -0.053 0.000 0.901 129 K HN 0.540 nan 8.250 nan 0.000 0.475 130 R N 2.402 122.855 120.500 -0.079 0.000 2.930 130 R HA 0.669 5.010 4.340 0.000 0.000 0.257 130 R C -1.131 175.145 176.300 -0.041 0.000 1.107 130 R CA -0.820 55.246 56.100 -0.057 0.000 0.999 130 R CB 1.399 31.663 30.300 -0.061 0.000 1.209 130 R HN 0.646 nan 8.270 nan 0.000 0.486 131 A N 2.016 124.821 122.820 -0.025 0.000 2.410 131 A HA 0.213 4.533 4.320 0.000 0.000 0.292 131 A C -0.329 177.253 177.584 -0.004 0.000 1.232 131 A CA 0.345 52.375 52.037 -0.012 0.000 0.893 131 A CB -0.997 17.999 19.000 -0.007 0.000 1.131 131 A HN 1.040 nan 8.150 nan 0.000 0.530 132 N N 0.908 119.608 118.700 -0.001 0.000 2.901 132 N HA -0.182 4.558 4.740 0.000 0.000 0.248 132 N C -0.430 175.099 175.510 0.032 0.000 1.044 132 N CA 1.114 54.174 53.050 0.017 0.000 0.847 132 N CB -0.794 37.706 38.487 0.021 0.000 1.127 132 N HN 1.026 nan 8.380 nan 0.000 0.562 133 D N -0.796 119.599 120.400 -0.008 0.000 2.930 133 D HA 0.177 4.817 4.640 0.000 0.000 0.337 133 D C -1.478 174.687 176.300 -0.225 0.000 1.392 133 D CA -0.573 53.402 54.000 -0.042 0.000 0.760 133 D CB 0.608 41.445 40.800 0.062 0.000 1.343 133 D HN -0.007 nan 8.370 nan 0.000 0.460 134 I N 0.664 120.943 120.570 -0.486 0.000 2.439 134 I HA 0.536 4.706 4.170 0.000 0.000 0.285 134 I C 0.043 176.000 176.117 -0.267 0.000 1.021 134 I CA -0.769 60.268 61.300 -0.439 0.000 1.091 134 I CB 1.674 39.290 38.000 -0.639 0.000 1.242 134 I HN 0.609 nan 8.210 nan 0.000 0.439 135 A N 7.996 130.710 122.820 -0.176 0.000 2.331 135 A HA 0.785 5.105 4.320 0.000 0.000 0.283 135 A C -0.661 176.790 177.584 -0.222 0.000 1.142 135 A CA -0.192 51.747 52.037 -0.163 0.000 0.812 135 A CB 0.459 19.390 19.000 -0.116 0.000 1.074 135 A HN 0.704 nan 8.150 nan 0.000 0.497 136 L N 2.302 123.293 121.223 -0.387 0.000 2.385 136 L HA 0.515 4.855 4.340 0.000 0.000 0.273 136 L C 0.057 176.599 176.870 -0.545 0.000 0.990 136 L CA -0.492 54.076 54.840 -0.453 0.000 0.821 136 L CB 2.021 43.702 42.059 -0.630 0.000 1.279 136 L HN 0.747 nan 8.230 nan 0.000 0.412 137 K N 2.674 122.964 120.400 -0.184 0.000 2.358 137 K HA 0.331 4.651 4.320 0.000 0.000 0.260 137 K C -0.857 175.730 176.600 -0.022 0.000 0.956 137 K CA -0.521 55.704 56.287 -0.104 0.000 0.834 137 K CB 1.772 34.221 32.500 -0.086 0.000 1.102 137 K HN 0.706 nan 8.250 nan 0.000 0.431 138 C N 4.840 124.157 119.300 0.029 0.000 2.648 138 C HA 0.075 4.535 4.460 0.000 0.000 0.419 138 C C 1.856 176.665 174.990 -0.301 0.000 1.352 138 C CA 0.069 58.916 59.018 -0.286 0.000 1.816 138 C CB -0.247 27.463 27.740 -0.050 0.000 2.598 138 C HN 1.100 nan 8.230 nan 0.000 0.598 139 K N 2.942 123.038 120.400 -0.507 0.000 2.209 139 K HA -0.132 4.188 4.320 0.000 0.000 0.204 139 K C 0.705 176.949 176.600 -0.593 0.000 1.048 139 K CA 2.066 58.020 56.287 -0.555 0.000 0.940 139 K CB -0.057 31.996 32.500 -0.746 0.000 0.729 139 K HN 0.891 nan 8.250 nan 0.000 0.451 140 Y N -0.202 120.002 120.300 -0.160 0.000 2.226 140 Y HA -0.092 4.458 4.550 0.000 0.000 0.281 140 Y C 2.665 178.520 175.900 -0.075 0.000 1.107 140 Y CA 0.767 58.801 58.100 -0.110 0.000 1.109 140 Y CB -0.870 37.516 38.460 -0.124 0.000 1.047 140 Y HN 0.264 nan 8.280 nan 0.000 0.494 141 C N 0.213 119.574 119.300 0.102 0.000 2.491 141 C HA 0.098 4.558 4.460 0.000 0.000 0.277 141 C C 1.017 176.032 174.990 0.041 0.000 1.455 141 C CA 0.265 59.319 59.018 0.061 0.000 1.758 141 C CB -1.519 26.257 27.740 0.060 0.000 1.745 141 C HN 0.727 nan 8.230 nan 0.000 0.558 142 E N -1.076 119.130 120.200 0.010 0.000 3.799 142 E HA -0.179 4.171 4.350 0.000 0.000 0.320 142 E C -0.454 176.170 176.600 0.039 0.000 0.760 142 E CA 0.869 57.267 56.400 -0.003 0.000 1.153 142 E CB -0.932 28.764 29.700 -0.006 0.000 1.589 142 E HN 0.659 nan 8.360 nan 0.000 0.448 143 K N 1.548 122.009 120.400 0.101 0.000 2.401 143 K HA 0.206 4.526 4.320 0.000 0.000 0.278 143 K C 0.111 176.828 176.600 0.195 0.000 1.018 143 K CA 0.364 56.753 56.287 0.170 0.000 0.981 143 K CB 0.807 33.450 32.500 0.239 0.000 0.933 143 K HN 0.181 nan 8.250 nan 0.000 0.477 144 E N 2.434 122.713 120.200 0.132 0.000 2.195 144 E HA 0.497 4.847 4.350 0.000 0.000 0.271 144 E C -1.110 175.536 176.600 0.077 0.000 0.923 144 E CA -0.682 55.700 56.400 -0.029 0.000 0.790 144 E CB 0.857 30.528 29.700 -0.048 0.000 1.155 144 E HN 0.376 nan 8.360 nan 0.000 0.402 145 F N -0.315 119.677 119.950 0.069 0.000 2.711 145 F HA 0.444 4.971 4.527 0.000 0.000 0.313 145 F C -0.519 175.303 175.800 0.037 0.000 1.141 145 F CA -1.267 56.761 58.000 0.048 0.000 0.941 145 F CB 1.046 40.075 39.000 0.048 0.000 1.349 145 F HN 0.189 nan 8.300 nan 0.000 0.464 146 S N -0.085 115.773 115.700 0.263 0.000 2.545 146 S HA 0.154 4.624 4.470 0.000 0.000 0.275 146 S C 1.191 175.991 174.600 0.333 0.000 1.299 146 S CA 0.180 58.511 58.200 0.218 0.000 1.048 146 S CB -0.208 63.112 63.200 0.200 0.000 0.938 146 S HN 0.955 nan 8.310 nan 0.000 0.496 147 H N 3.610 122.691 119.070 0.018 0.000 2.472 147 H HA -0.182 4.374 4.556 0.000 0.000 0.296 147 H C 1.536 176.848 175.328 -0.026 0.000 1.120 147 H CA 2.082 58.115 56.048 -0.023 0.000 1.250 147 H CB -0.459 29.238 29.762 -0.108 0.000 1.366 147 H HN 0.720 nan 8.280 nan 0.000 0.524 148 N N 0.991 119.593 118.700 -0.163 0.000 2.043 148 N HA -0.115 4.625 4.740 0.000 0.000 0.193 148 N C 0.820 176.274 175.510 -0.093 0.000 1.037 148 N CA 1.367 54.270 53.050 -0.245 0.000 0.851 148 N CB -0.001 38.394 38.487 -0.153 0.000 1.027 148 N HN 0.104 nan 8.380 nan 0.000 0.422 149 V N 2.234 122.149 119.914 0.000 0.000 3.264 149 V HA 0.012 4.132 4.120 0.000 0.000 0.343 149 V C -0.330 175.705 176.094 -0.097 0.000 1.235 149 V CA 0.597 62.880 62.300 -0.028 0.000 1.439 149 V CB -1.333 30.495 31.823 0.008 0.000 1.119 149 V HN 0.075 nan 8.190 nan 0.000 0.423 150 V N 1.639 121.497 119.914 -0.092 0.000 2.509 150 V HA 0.414 4.534 4.120 0.000 0.000 0.289 150 V C -0.145 175.893 176.094 -0.092 0.000 1.026 150 V CA -0.224 62.004 62.300 -0.121 0.000 0.872 150 V CB 1.906 33.672 31.823 -0.095 0.000 1.017 150 V HN 0.343 nan 8.190 nan 0.000 0.436 151 L N 3.480 124.659 121.223 -0.073 0.000 3.320 151 L HA 0.598 4.938 4.340 0.000 0.000 0.331 151 L C 0.831 177.685 176.870 -0.026 0.000 1.306 151 L CA 0.113 54.930 54.840 -0.039 0.000 0.892 151 L CB 0.897 42.934 42.059 -0.036 0.000 1.337 151 L HN 0.719 nan 8.230 nan 0.000 0.604 152 A N -0.321 122.482 122.820 -0.028 0.000 3.369 152 A HA 0.499 4.819 4.320 0.000 0.000 0.186 152 A C 0.643 178.232 177.584 0.008 0.000 1.849 152 A CA -0.437 51.590 52.037 -0.017 0.000 0.881 152 A CB 0.154 19.139 19.000 -0.024 0.000 1.850 152 A HN 0.313 nan 8.150 nan 0.000 0.656 153 N N 0.000 118.709 118.700 0.016 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.069 53.050 0.032 0.000 0.885 153 N CB 0.000 38.512 38.487 0.042 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667