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 1egh_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 E N 3.875 124.090 120.200 0.024 0.000 2.465 2 E HA 0.450 4.800 4.350 0.000 0.000 0.260 2 E C -1.206 175.406 176.600 0.019 0.000 0.980 2 E CA 0.291 56.703 56.400 0.021 0.000 0.927 2 E CB 0.526 30.242 29.700 0.027 0.000 0.934 2 E HN 0.750 nan 8.360 nan 0.000 0.459 3 L N 2.046 123.278 121.223 0.015 0.000 2.330 3 L HA 0.773 5.113 4.340 0.000 0.000 0.271 3 L C 0.619 177.508 176.870 0.031 0.000 1.013 3 L CA -0.589 54.260 54.840 0.015 0.000 0.816 3 L CB 2.456 44.518 42.059 0.005 0.000 1.287 3 L HN 0.771 nan 8.230 nan 0.000 0.435 4 T N -0.350 114.231 114.554 0.044 0.000 2.626 4 T HA 0.627 4.977 4.350 0.000 0.000 0.279 4 T C -0.838 173.896 174.700 0.056 0.000 0.983 4 T CA -0.132 62.000 62.100 0.053 0.000 1.059 4 T CB 1.946 70.857 68.868 0.071 0.000 1.396 4 T HN 0.775 nan 8.240 nan 0.000 0.519 5 T N -0.451 114.136 114.554 0.055 0.000 2.906 5 T HA 0.806 5.156 4.350 0.000 0.000 0.295 5 T C -0.856 173.876 174.700 0.053 0.000 1.075 5 T CA -0.904 61.226 62.100 0.051 0.000 1.005 5 T CB 1.908 70.795 68.868 0.032 0.000 1.136 5 T HN 0.882 nan 8.240 nan 0.000 0.498 6 R N 0.140 120.669 120.500 0.048 0.000 2.740 6 R HA 0.656 4.996 4.340 0.000 0.000 0.273 6 R C -1.572 174.740 176.300 0.020 0.000 0.998 6 R CA -0.612 55.510 56.100 0.037 0.000 0.900 6 R CB 1.995 32.325 30.300 0.050 0.000 1.223 6 R HN 0.694 nan 8.270 nan 0.000 0.466 7 T N 4.130 118.689 114.554 0.008 0.000 2.758 7 T HA 0.366 4.716 4.350 0.000 0.000 0.285 7 T C -0.168 174.531 174.700 -0.003 0.000 0.981 7 T CA -0.615 61.482 62.100 -0.005 0.000 0.965 7 T CB 0.693 69.555 68.868 -0.010 0.000 0.927 7 T HN 0.317 nan 8.240 nan 0.000 0.448 8 L N 6.502 127.719 121.223 -0.010 0.000 2.319 8 L HA 0.323 4.663 4.340 0.000 0.000 0.280 8 L C -1.717 175.144 176.870 -0.014 0.000 1.099 8 L CA -2.021 52.817 54.840 -0.004 0.000 0.828 8 L CB 0.365 42.419 42.059 -0.009 0.000 1.150 8 L HN 0.325 nan 8.230 nan 0.000 0.442 9 P HA 0.023 nan 4.420 nan 0.000 0.272 9 P C 0.202 177.481 177.300 -0.035 0.000 1.240 9 P CA -0.255 62.840 63.100 -0.008 0.000 0.791 9 P CB 1.025 32.735 31.700 0.017 0.000 0.978 10 A N 2.369 125.168 122.820 -0.034 0.000 1.902 10 A HA -0.138 4.182 4.320 0.000 0.000 0.217 10 A C 1.517 179.073 177.584 -0.046 0.000 1.181 10 A CA 1.125 53.142 52.037 -0.033 0.000 0.623 10 A CB -0.634 18.348 19.000 -0.030 0.000 0.818 10 A HN 0.496 nan 8.150 nan 0.000 0.443 11 R N 1.351 121.799 120.500 -0.087 0.000 2.220 11 R HA 0.183 4.523 4.340 0.000 0.000 0.340 11 R C -0.685 175.558 176.300 -0.094 0.000 1.076 11 R CA -0.297 55.725 56.100 -0.130 0.000 0.920 11 R CB 0.394 30.581 30.300 -0.188 0.000 1.062 11 R HN 0.273 nan 8.270 nan 0.000 0.469 12 K N 2.680 123.149 120.400 0.114 0.000 2.154 12 K HA 0.135 4.455 4.320 0.000 0.000 0.264 12 K C -0.461 176.031 176.600 -0.181 0.000 1.008 12 K CA -0.476 55.733 56.287 -0.130 0.000 0.937 12 K CB 1.039 33.342 32.500 -0.328 0.000 1.002 12 K HN 0.555 nan 8.250 nan 0.000 0.469 13 H N 1.267 120.377 119.070 0.067 0.000 2.690 13 H HA 0.317 4.873 4.556 0.000 0.000 0.289 13 H C -0.302 175.088 175.328 0.103 0.000 1.089 13 H CA -0.247 55.895 56.048 0.157 0.000 1.299 13 H CB 0.160 29.961 29.762 0.064 0.000 1.405 13 H HN 0.272 nan 8.280 nan 0.000 0.463 14 I N 2.419 123.148 120.570 0.264 0.000 2.354 14 I HA 0.436 4.606 4.170 0.000 0.000 0.292 14 I C 0.124 176.378 176.117 0.228 0.000 0.989 14 I CA -0.838 60.581 61.300 0.198 0.000 1.188 14 I CB 1.515 39.629 38.000 0.190 0.000 1.342 14 I HN 0.567 nan 8.210 nan 0.000 0.457 15 A N 7.957 130.847 122.820 0.116 0.000 2.274 15 A HA 0.782 5.102 4.320 0.000 0.000 0.309 15 A C -0.629 176.976 177.584 0.035 0.000 1.226 15 A CA -0.429 51.654 52.037 0.076 0.000 0.853 15 A CB 0.413 19.395 19.000 -0.030 0.000 1.146 15 A HN 0.712 nan 8.150 nan 0.000 0.518 16 L N 3.528 124.773 121.223 0.036 0.000 2.319 16 L HA 0.596 4.936 4.340 0.000 0.000 0.281 16 L C -0.948 175.897 176.870 -0.042 0.000 1.005 16 L CA -0.684 54.145 54.840 -0.018 0.000 0.828 16 L CB 1.663 43.739 42.059 0.027 0.000 1.227 16 L HN 0.423 nan 8.230 nan 0.000 0.415 17 V N 2.104 121.974 119.914 -0.073 0.000 2.709 17 V HA 0.885 5.005 4.120 0.000 0.000 0.308 17 V C -0.358 175.824 176.094 0.147 0.000 1.062 17 V CA -0.548 61.729 62.300 -0.039 0.000 0.901 17 V CB 1.863 33.474 31.823 -0.354 0.000 1.003 17 V HN 0.823 nan 8.190 nan 0.000 0.425 18 A N 2.389 125.329 122.820 0.200 0.000 2.488 18 A HA 0.734 5.054 4.320 0.000 0.000 0.298 18 A C -0.891 176.905 177.584 0.353 0.000 1.044 18 A CA -0.584 51.615 52.037 0.270 0.000 0.693 18 A CB 0.924 20.036 19.000 0.187 0.000 1.272 18 A HN 0.963 nan 8.150 nan 0.000 0.402 19 H N 0.850 120.119 119.070 0.332 0.000 2.615 19 H HA 0.067 4.623 4.556 -0.000 0.000 0.363 19 H C 0.299 175.738 175.328 0.184 0.000 1.148 19 H CA -0.556 55.658 56.048 0.276 0.000 1.401 19 H CB 1.026 30.951 29.762 0.271 0.000 1.461 19 H HN 0.775 nan 8.280 nan 0.000 0.588 20 D N 1.026 121.573 120.400 0.244 0.000 2.157 20 D HA -0.192 4.448 4.640 0.000 0.000 0.191 20 D C 1.535 177.832 176.300 -0.005 0.000 1.004 20 D CA 1.746 55.781 54.000 0.057 0.000 0.854 20 D CB -0.297 40.458 40.800 -0.076 0.000 0.936 20 D HN 0.625 nan 8.370 nan 0.000 0.446 21 H N -1.680 117.472 119.070 0.137 0.000 2.559 21 H HA 0.116 4.672 4.556 -0.000 0.000 0.273 21 H C 1.324 176.707 175.328 0.091 0.000 1.000 21 H CA 0.421 56.524 56.048 0.093 0.000 1.195 21 H CB 0.201 30.002 29.762 0.065 0.000 1.368 21 H HN 0.148 nan 8.280 nan 0.000 0.592 22 C N -0.490 118.942 119.300 0.221 0.000 3.104 22 C HA 0.146 4.606 4.460 0.000 0.000 0.284 22 C C 2.007 177.134 174.990 0.228 0.000 1.326 22 C CA -0.494 58.640 59.018 0.194 0.000 1.725 22 C CB -0.168 27.687 27.740 0.191 0.000 2.156 22 C HN 0.504 nan 8.230 nan 0.000 0.638 23 K N 1.211 121.720 120.400 0.181 0.000 2.057 23 K HA -0.166 4.154 4.320 0.000 0.000 0.206 23 K C 2.612 179.304 176.600 0.152 0.000 1.050 23 K CA 1.957 58.339 56.287 0.158 0.000 0.935 23 K CB -0.154 32.414 32.500 0.113 0.000 0.715 23 K HN 0.576 nan 8.250 nan 0.000 0.439 24 Q N 0.905 120.783 119.800 0.130 0.000 2.124 24 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 24 Q C 1.862 177.958 176.000 0.160 0.000 0.977 24 Q CA 1.971 57.847 55.803 0.121 0.000 0.850 24 Q CB -0.620 28.174 28.738 0.093 0.000 0.901 24 Q HN 0.386 nan 8.270 nan 0.000 0.429 25 M N -0.669 119.043 119.600 0.187 0.000 2.086 25 M HA -0.059 4.421 4.480 0.000 0.000 0.261 25 M C 2.303 178.838 176.300 0.391 0.000 1.067 25 M CA 1.785 57.227 55.300 0.237 0.000 1.116 25 M CB -0.029 32.669 32.600 0.165 0.000 1.348 25 M HN 0.510 nan 8.290 nan 0.000 0.407 26 L N 0.116 121.583 121.223 0.408 0.000 2.093 26 L HA -0.202 4.138 4.340 0.000 0.000 0.208 26 L C 2.186 179.230 176.870 0.290 0.000 1.085 26 L CA 1.637 56.654 54.840 0.294 0.000 0.755 26 L CB -0.444 41.640 42.059 0.041 0.000 0.904 26 L HN 0.286 nan 8.230 nan 0.000 0.435 27 M N -1.050 118.678 119.600 0.214 0.000 2.065 27 M HA -0.197 4.283 4.480 0.000 0.000 0.259 27 M C 2.422 178.828 176.300 0.177 0.000 1.069 27 M CA 1.875 57.274 55.300 0.166 0.000 1.110 27 M CB -1.474 31.198 32.600 0.120 0.000 1.328 27 M HN 0.276 nan 8.290 nan 0.000 0.405 28 S N -0.587 115.230 115.700 0.194 0.000 2.368 28 S HA -0.200 4.270 4.470 0.000 0.000 0.225 28 S C 1.508 176.234 174.600 0.210 0.000 1.030 28 S CA 1.301 59.600 58.200 0.164 0.000 0.999 28 S CB -0.535 62.760 63.200 0.159 0.000 0.844 28 S HN 0.622 nan 8.310 nan 0.000 0.459 29 W N 2.184 123.571 121.300 0.144 0.000 2.358 29 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 29 W C 2.015 178.653 176.519 0.199 0.000 1.208 29 W CA 1.043 58.513 57.345 0.208 0.000 1.274 29 W CB -0.557 29.068 29.460 0.276 0.000 1.138 29 W HN -0.001 nan 8.180 nan 0.000 0.515 30 V N 0.751 120.840 119.914 0.291 0.000 2.343 30 V HA -0.302 3.818 4.120 0.000 0.000 0.247 30 V C 2.104 178.173 176.094 -0.042 0.000 1.051 30 V CA 2.422 64.772 62.300 0.084 0.000 1.036 30 V CB -0.845 31.083 31.823 0.176 0.000 0.654 30 V HN 0.188 nan 8.190 nan 0.000 0.451 31 E N -0.313 119.885 120.200 -0.004 0.000 2.077 31 E HA -0.233 4.117 4.350 0.000 0.000 0.193 31 E C 2.461 178.987 176.600 -0.124 0.000 0.989 31 E CA 1.047 57.422 56.400 -0.041 0.000 0.800 31 E CB -0.208 29.486 29.700 -0.009 0.000 0.746 31 E HN 0.390 nan 8.360 nan 0.000 0.452 32 R N 0.346 120.728 120.500 -0.196 0.000 2.120 32 R HA -0.130 4.210 4.340 0.000 0.000 0.234 32 R C 0.944 176.896 176.300 -0.579 0.000 1.123 32 R CA 1.215 57.089 56.100 -0.376 0.000 0.975 32 R CB 0.059 30.085 30.300 -0.455 0.000 0.866 32 R HN 0.328 nan 8.270 nan 0.000 0.446 33 H N -0.755 118.099 119.070 -0.359 0.000 2.486 33 H HA 0.044 4.600 4.556 0.000 0.000 0.284 33 H C 1.105 176.291 175.328 -0.236 0.000 1.103 33 H CA -0.144 55.683 56.048 -0.369 0.000 1.089 33 H CB 0.783 30.142 29.762 -0.671 0.000 1.603 33 H HN 0.372 nan 8.280 nan 0.000 0.557 34 Q N 1.747 121.491 119.800 -0.094 0.000 2.077 34 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 34 Q C -0.882 175.113 176.000 -0.008 0.000 0.989 34 Q CA 1.767 57.547 55.803 -0.039 0.000 0.853 34 Q CB -0.332 28.384 28.738 -0.037 0.000 0.907 34 Q HN 0.268 nan 8.270 nan 0.000 0.418 35 P HA -0.192 nan 4.420 nan 0.000 0.216 35 P C 1.171 178.493 177.300 0.037 0.000 1.150 35 P CA 1.041 64.142 63.100 0.001 0.000 0.843 35 P CB -0.097 31.595 31.700 -0.013 0.000 0.787 36 L N -1.351 119.909 121.223 0.062 0.000 2.127 36 L HA 0.005 4.345 4.340 0.000 0.000 0.203 36 L C 2.114 179.132 176.870 0.246 0.000 1.080 36 L CA 1.560 56.487 54.840 0.145 0.000 0.768 36 L CB -1.413 40.729 42.059 0.137 0.000 0.924 36 L HN -0.135 nan 8.230 nan 0.000 0.444 37 L N -0.522 120.802 121.223 0.168 0.000 2.131 37 L HA -0.174 4.166 4.340 0.000 0.000 0.210 37 L C 2.339 179.317 176.870 0.180 0.000 1.092 37 L CA 1.109 56.077 54.840 0.212 0.000 0.759 37 L CB -0.555 41.562 42.059 0.097 0.000 0.903 37 L HN 0.342 nan 8.230 nan 0.000 0.435 38 E N -0.122 120.135 120.200 0.095 0.000 2.331 38 E HA -0.237 4.113 4.350 0.000 0.000 0.199 38 E C 1.926 178.534 176.600 0.013 0.000 1.008 38 E CA 0.741 57.167 56.400 0.044 0.000 0.843 38 E CB 0.022 29.732 29.700 0.017 0.000 0.761 38 E HN 0.595 nan 8.360 nan 0.000 0.507 39 Q N -0.599 119.203 119.800 0.003 0.000 2.424 39 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 39 Q C 0.520 176.310 176.000 -0.350 0.000 0.933 39 Q CA 0.424 56.122 55.803 -0.174 0.000 0.929 39 Q CB 0.383 28.974 28.738 -0.245 0.000 1.037 39 Q HN 0.364 nan 8.270 nan 0.000 0.511 40 H N -0.774 118.285 119.070 -0.018 0.000 2.810 40 H HA 0.378 4.934 4.556 -0.000 0.000 0.316 40 H C -0.513 174.783 175.328 -0.053 0.000 1.426 40 H CA -0.913 55.098 56.048 -0.062 0.000 1.413 40 H CB 1.461 31.191 29.762 -0.053 0.000 1.874 40 H HN -0.195 nan 8.280 nan 0.000 0.737 41 V N 2.838 122.791 119.914 0.066 0.000 2.383 41 V HA 0.200 4.320 4.120 0.000 0.000 0.275 41 V C 0.274 176.438 176.094 0.117 0.000 1.036 41 V CA -0.506 61.817 62.300 0.038 0.000 0.889 41 V CB 0.644 32.510 31.823 0.070 0.000 0.985 41 V HN 0.293 nan 8.190 nan 0.000 0.459 42 L N 5.683 126.907 121.223 0.001 0.000 2.309 42 L HA 0.623 4.963 4.340 0.000 0.000 0.282 42 L C -0.935 175.865 176.870 -0.117 0.000 1.036 42 L CA -0.514 54.355 54.840 0.049 0.000 0.806 42 L CB 1.068 43.157 42.059 0.049 0.000 1.220 42 L HN 0.508 nan 8.230 nan 0.000 0.429 43 Y N 1.204 121.534 120.300 0.049 0.000 2.536 43 Y HA 0.824 5.374 4.550 -0.000 0.000 0.347 43 Y C 0.107 176.012 175.900 0.008 0.000 1.000 43 Y CA -0.741 57.374 58.100 0.025 0.000 1.051 43 Y CB 2.323 40.792 38.460 0.016 0.000 1.259 43 Y HN 0.662 nan 8.280 nan 0.000 0.468 44 A N 0.097 123.006 122.820 0.149 0.000 2.586 44 A HA 0.696 5.016 4.320 0.000 0.000 0.290 44 A C -0.727 176.884 177.584 0.046 0.000 1.086 44 A CA -0.714 51.365 52.037 0.071 0.000 0.665 44 A CB 0.545 19.577 19.000 0.052 0.000 1.279 44 A HN 0.689 nan 8.150 nan 0.000 0.423 45 T N -0.728 113.837 114.554 0.019 0.000 2.828 45 T HA 0.483 4.833 4.350 0.000 0.000 0.290 45 T C 1.604 176.320 174.700 0.026 0.000 1.019 45 T CA 0.198 62.306 62.100 0.015 0.000 1.031 45 T CB 0.893 69.767 68.868 0.011 0.000 1.001 45 T HN 1.803 nan 8.240 nan 0.000 0.531 46 G N 1.325 110.138 108.800 0.020 0.000 2.719 46 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 46 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 46 G C 1.469 176.383 174.900 0.024 0.000 1.234 46 G CA 1.774 46.885 45.100 0.018 0.000 0.788 46 G HN 0.818 nan 8.290 nan 0.000 0.619 47 T N 0.347 114.919 114.554 0.030 0.000 2.737 47 T HA -0.086 4.264 4.350 0.000 0.000 0.265 47 T C 2.546 177.272 174.700 0.043 0.000 1.038 47 T CA 1.854 63.975 62.100 0.034 0.000 1.144 47 T CB -0.791 68.101 68.868 0.039 0.000 0.866 47 T HN 0.314 nan 8.240 nan 0.000 0.434 48 T N 1.561 116.148 114.554 0.055 0.000 2.635 48 T HA -0.103 4.247 4.350 0.000 0.000 0.267 48 T C 2.324 177.052 174.700 0.046 0.000 1.040 48 T CA 1.578 63.713 62.100 0.059 0.000 1.156 48 T CB -1.099 67.807 68.868 0.063 0.000 0.863 48 T HN 0.544 nan 8.240 nan 0.000 0.430 49 G N 1.910 110.733 108.800 0.039 0.000 2.476 49 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 49 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 49 G C 1.626 176.541 174.900 0.025 0.000 1.164 49 G CA 0.796 45.914 45.100 0.031 0.000 0.768 49 G HN 0.454 nan 8.290 nan 0.000 0.560 50 N N 0.232 118.946 118.700 0.023 0.000 2.188 50 N HA -0.011 4.729 4.740 0.000 0.000 0.184 50 N C 2.342 177.865 175.510 0.022 0.000 1.018 50 N CA 0.780 53.840 53.050 0.018 0.000 0.858 50 N CB -0.126 38.370 38.487 0.015 0.000 0.989 50 N HN 0.296 nan 8.380 nan 0.000 0.426 51 L N 0.816 122.057 121.223 0.030 0.000 2.056 51 L HA -0.091 4.249 4.340 0.000 0.000 0.207 51 L C 2.294 179.186 176.870 0.037 0.000 1.078 51 L CA 0.773 55.633 54.840 0.034 0.000 0.749 51 L CB -0.360 41.725 42.059 0.043 0.000 0.901 51 L HN 0.090 nan 8.230 nan 0.000 0.433 52 I N -0.065 120.530 120.570 0.041 0.000 2.113 52 I HA -0.319 3.851 4.170 0.000 0.000 0.238 52 I C 2.868 179.003 176.117 0.031 0.000 1.070 52 I CA 1.808 63.134 61.300 0.044 0.000 1.332 52 I CB -0.321 37.711 38.000 0.052 0.000 1.044 52 I HN 0.347 nan 8.210 nan 0.000 0.402 53 S N 1.176 116.890 115.700 0.022 0.000 2.382 53 S HA -0.229 4.241 4.470 0.000 0.000 0.228 53 S C 2.415 177.022 174.600 0.011 0.000 1.027 53 S CA 1.353 59.560 58.200 0.012 0.000 0.991 53 S CB -0.840 62.362 63.200 0.003 0.000 0.823 53 S HN 0.461 nan 8.310 nan 0.000 0.469 54 R N 1.107 121.616 120.500 0.014 0.000 2.148 54 R HA 0.442 4.782 4.340 0.000 0.000 0.227 54 R C 2.514 178.822 176.300 0.014 0.000 1.103 54 R CA 1.624 57.732 56.100 0.012 0.000 0.983 54 R CB -1.624 28.684 30.300 0.014 0.000 0.874 54 R HN 0.788 nan 8.270 nan 0.000 0.451 55 A N 0.044 122.875 122.820 0.019 0.000 1.997 55 A HA 0.034 4.354 4.320 0.000 0.000 0.212 55 A C 2.366 179.959 177.584 0.016 0.000 1.178 55 A CA 1.784 53.833 52.037 0.020 0.000 0.698 55 A CB -0.023 18.994 19.000 0.028 0.000 0.842 55 A HN 0.622 nan 8.150 nan 0.000 0.458 56 T N -5.567 108.996 114.554 0.016 0.000 3.001 56 T HA 0.406 4.756 4.350 0.000 0.000 0.251 56 T C 1.461 176.165 174.700 0.006 0.000 1.040 56 T CA 1.172 63.279 62.100 0.011 0.000 0.985 56 T CB 0.312 69.189 68.868 0.015 0.000 1.011 56 T HN 1.606 nan 8.240 nan 0.000 0.509 57 G N 1.630 110.433 108.800 0.005 0.000 2.189 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 57 G C 0.096 174.995 174.900 -0.001 0.000 0.975 57 G CA 0.498 45.599 45.100 0.001 0.000 0.644 57 G HN 0.596 nan 8.290 nan 0.000 0.537 58 M N 0.558 120.160 119.600 0.003 0.000 2.226 58 M HA 0.152 4.632 4.480 0.000 0.000 0.324 58 M C 0.839 177.135 176.300 -0.007 0.000 1.112 58 M CA -0.135 55.165 55.300 0.001 0.000 1.176 58 M CB 0.447 33.054 32.600 0.012 0.000 1.430 58 M HN 0.280 nan 8.290 nan 0.000 0.462 59 N N 1.834 120.524 118.700 -0.017 0.000 2.414 59 N HA 0.311 5.051 4.740 0.000 0.000 0.256 59 N C -1.932 173.547 175.510 -0.052 0.000 1.029 59 N CA -0.239 52.790 53.050 -0.034 0.000 0.948 59 N CB 0.767 39.228 38.487 -0.043 0.000 1.102 59 N HN 0.309 nan 8.380 nan 0.000 0.496 60 V N 3.616 123.499 119.914 -0.053 0.000 2.487 60 V HA 0.255 4.375 4.120 0.000 0.000 0.298 60 V C -0.101 175.933 176.094 -0.101 0.000 1.028 60 V CA -1.135 61.122 62.300 -0.071 0.000 0.860 60 V CB 1.601 33.413 31.823 -0.019 0.000 0.991 60 V HN 0.641 nan 8.190 nan 0.000 0.427 61 N N 3.910 122.491 118.700 -0.199 0.000 2.448 61 N HA 0.333 5.073 4.740 0.000 0.000 0.250 61 N C 0.134 175.621 175.510 -0.039 0.000 1.136 61 N CA 0.030 52.973 53.050 -0.178 0.000 0.953 61 N CB 1.582 39.819 38.487 -0.416 0.000 1.251 61 N HN 0.853 nan 8.380 nan 0.000 0.502 62 A N 3.692 126.505 122.820 -0.011 0.000 2.366 62 A HA 0.442 4.762 4.320 0.000 0.000 0.272 62 A C 0.808 178.410 177.584 0.030 0.000 1.135 62 A CA -0.331 51.717 52.037 0.018 0.000 0.804 62 A CB 0.580 19.585 19.000 0.009 0.000 1.064 62 A HN 0.522 nan 8.150 nan 0.000 0.499 63 M N 1.766 121.389 119.600 0.039 0.000 2.634 63 M HA 0.452 4.932 4.480 0.000 0.000 0.251 63 M C 0.084 176.392 176.300 0.013 0.000 1.092 63 M CA -0.506 54.812 55.300 0.029 0.000 1.015 63 M CB -0.212 32.405 32.600 0.029 0.000 1.427 63 M HN 0.493 nan 8.290 nan 0.000 0.580 64 L N 0.515 121.741 121.223 0.004 0.000 2.472 64 L HA 0.131 4.471 4.340 0.000 0.000 0.260 64 L C 0.926 177.794 176.870 -0.003 0.000 1.209 64 L CA -0.143 54.696 54.840 -0.002 0.000 0.817 64 L CB 0.720 42.774 42.059 -0.008 0.000 1.106 64 L HN 0.689 nan 8.230 nan 0.000 0.479 65 S N 0.514 116.208 115.700 -0.009 0.000 2.573 65 S HA 0.074 4.544 4.470 0.000 0.000 0.277 65 S C 1.247 175.832 174.600 -0.026 0.000 1.346 65 S CA 0.095 58.288 58.200 -0.011 0.000 1.034 65 S CB 1.192 64.377 63.200 -0.024 0.000 0.879 65 S HN 0.753 nan 8.310 nan 0.000 0.528 66 G N 4.265 113.060 108.800 -0.009 0.000 2.491 66 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 66 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 66 G C -1.090 173.727 174.900 -0.138 0.000 1.180 66 G CA 0.936 46.038 45.100 0.004 0.000 0.774 66 G HN 0.655 nan 8.290 nan 0.000 0.562 67 P HA -0.035 nan 4.420 nan 0.000 0.219 67 P C 1.772 178.977 177.300 -0.158 0.000 1.146 67 P CA 1.024 63.859 63.100 -0.440 0.000 0.808 67 P CB 0.046 31.484 31.700 -0.437 0.000 0.779 68 M N -2.564 116.975 119.600 -0.101 0.000 2.495 68 M HA 0.328 4.808 4.480 0.000 0.000 0.237 68 M C 1.233 177.516 176.300 -0.028 0.000 1.131 68 M CA 0.775 56.044 55.300 -0.051 0.000 1.032 68 M CB -0.664 31.912 32.600 -0.039 0.000 1.513 68 M HN 0.156 nan 8.290 nan 0.000 0.488 69 G N -0.783 108.004 108.800 -0.023 0.000 2.318 69 G HA2 -0.158 3.802 3.960 0.000 0.000 0.172 69 G HA3 -0.158 3.802 3.960 0.000 0.000 0.172 69 G C 1.005 175.901 174.900 -0.007 0.000 1.002 69 G CA 0.010 45.106 45.100 -0.007 0.000 0.697 69 G HN 0.456 nan 8.290 nan 0.000 0.483 70 G N 0.908 109.702 108.800 -0.010 0.000 2.442 70 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 70 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 70 G C 1.226 176.109 174.900 -0.028 0.000 1.141 70 G CA 1.852 46.944 45.100 -0.014 0.000 0.763 70 G HN 0.437 nan 8.290 nan 0.000 0.554 71 D N 0.298 120.692 120.400 -0.010 0.000 2.144 71 D HA -0.065 4.575 4.640 0.000 0.000 0.200 71 D C 2.643 178.918 176.300 -0.042 0.000 0.978 71 D CA 0.795 54.769 54.000 -0.043 0.000 0.833 71 D CB -0.191 40.633 40.800 0.040 0.000 0.961 71 D HN 0.421 nan 8.370 nan 0.000 0.470 72 Q N 0.058 119.850 119.800 -0.014 0.000 2.245 72 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 72 Q C 2.107 178.083 176.000 -0.040 0.000 0.955 72 Q CA 0.528 56.320 55.803 -0.018 0.000 0.870 72 Q CB 0.065 28.802 28.738 -0.002 0.000 0.945 72 Q HN 0.411 nan 8.270 nan 0.000 0.461 73 Q N -0.049 119.726 119.800 -0.042 0.000 2.079 73 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 73 Q C 2.224 178.176 176.000 -0.081 0.000 0.974 73 Q CA 1.306 57.078 55.803 -0.051 0.000 0.840 73 Q CB 0.099 28.817 28.738 -0.034 0.000 0.898 73 Q HN 0.195 nan 8.270 nan 0.000 0.430 74 V N 0.337 120.197 119.914 -0.090 0.000 2.343 74 V HA -0.202 3.918 4.120 0.000 0.000 0.247 74 V C 2.230 178.247 176.094 -0.128 0.000 1.051 74 V CA 1.970 64.195 62.300 -0.126 0.000 1.036 74 V CB -1.150 30.587 31.823 -0.144 0.000 0.654 74 V HN 0.535 nan 8.190 nan 0.000 0.451 75 G N -0.348 108.395 108.800 -0.096 0.000 2.440 75 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 75 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 75 G C 1.770 176.613 174.900 -0.095 0.000 1.154 75 G CA 1.119 46.177 45.100 -0.070 0.000 0.767 75 G HN 0.611 nan 8.290 nan 0.000 0.552 76 A N 0.570 123.329 122.820 -0.102 0.000 1.902 76 A HA 0.088 4.408 4.320 0.000 0.000 0.217 76 A C 2.450 179.917 177.584 -0.195 0.000 1.181 76 A CA 1.291 53.252 52.037 -0.127 0.000 0.623 76 A CB -0.422 18.518 19.000 -0.099 0.000 0.818 76 A HN 0.356 nan 8.150 nan 0.000 0.443 77 L N -0.627 120.476 121.223 -0.200 0.000 2.046 77 L HA -0.201 4.139 4.340 0.000 0.000 0.208 77 L C 2.526 179.211 176.870 -0.308 0.000 1.077 77 L CA 1.353 56.037 54.840 -0.260 0.000 0.747 77 L CB -0.553 41.331 42.059 -0.292 0.000 0.896 77 L HN 0.390 nan 8.230 nan 0.000 0.432 78 I N -0.162 120.246 120.570 -0.269 0.000 2.163 78 I HA -0.320 3.850 4.170 0.000 0.000 0.243 78 I C 2.756 178.558 176.117 -0.524 0.000 1.085 78 I CA 1.793 62.925 61.300 -0.279 0.000 1.347 78 I CB -0.286 37.633 38.000 -0.135 0.000 1.044 78 I HN 0.368 nan 8.210 nan 0.000 0.408 79 S N -0.144 115.212 115.700 -0.574 0.000 2.474 79 S HA -0.133 4.337 4.470 0.000 0.000 0.235 79 S C 1.555 175.557 174.600 -0.996 0.000 0.997 79 S CA 0.845 58.410 58.200 -1.058 0.000 0.949 79 S CB -0.357 62.603 63.200 -0.400 0.000 0.766 79 S HN 0.502 nan 8.310 nan 0.000 0.517 80 E N 0.632 120.471 120.200 -0.603 0.000 2.479 80 E HA 0.299 4.649 4.350 0.000 0.000 0.193 80 E C 1.073 177.413 176.600 -0.434 0.000 1.049 80 E CA 0.150 56.271 56.400 -0.465 0.000 0.870 80 E CB -0.021 29.491 29.700 -0.312 0.000 0.944 80 E HN 0.690 nan 8.360 nan 0.000 0.492 81 G N 2.038 110.540 108.800 -0.496 0.000 2.143 81 G HA2 -0.339 3.621 3.960 0.000 0.000 0.248 81 G HA3 -0.339 3.621 3.960 0.000 0.000 0.248 81 G C 0.731 175.462 174.900 -0.281 0.000 0.991 81 G CA 0.539 45.427 45.100 -0.353 0.000 0.689 81 G HN 0.256 nan 8.290 nan 0.000 0.522 82 K N -0.750 119.455 120.400 -0.325 0.000 2.374 82 K HA 0.345 4.665 4.320 0.000 0.000 0.196 82 K C 0.552 176.899 176.600 -0.421 0.000 1.023 82 K CA 0.166 56.221 56.287 -0.386 0.000 1.103 82 K CB 0.742 33.014 32.500 -0.380 0.000 0.848 82 K HN 0.350 nan 8.250 nan 0.000 0.528 83 I N 1.296 121.690 120.570 -0.294 0.000 2.498 83 I HA 0.103 4.273 4.170 0.000 0.000 0.290 83 I C -0.015 176.055 176.117 -0.079 0.000 1.032 83 I CA -0.235 60.941 61.300 -0.208 0.000 1.073 83 I CB 1.929 39.786 38.000 -0.238 0.000 1.251 83 I HN -0.012 nan 8.210 nan 0.000 0.426 84 D N 4.051 124.459 120.400 0.014 0.000 2.423 84 D HA 0.149 4.789 4.640 0.000 0.000 0.212 84 D C 0.169 176.494 176.300 0.042 0.000 1.060 84 D CA 0.788 54.806 54.000 0.030 0.000 0.872 84 D CB 1.818 42.645 40.800 0.045 0.000 1.012 84 D HN 0.157 nan 8.370 nan 0.000 0.503 85 V N 1.584 121.530 119.914 0.053 0.000 2.808 85 V HA 0.329 4.449 4.120 0.000 0.000 0.308 85 V C -1.283 174.856 176.094 0.074 0.000 1.099 85 V CA -0.965 61.390 62.300 0.091 0.000 0.920 85 V CB 3.030 34.946 31.823 0.156 0.000 1.014 85 V HN -0.068 nan 8.190 nan 0.000 0.425 86 L N 5.883 127.150 121.223 0.073 0.000 2.349 86 L HA 0.680 5.020 4.340 0.000 0.000 0.278 86 L C -1.013 175.892 176.870 0.059 0.000 0.996 86 L CA -0.080 54.790 54.840 0.051 0.000 0.825 86 L CB 1.421 43.510 42.059 0.050 0.000 1.243 86 L HN 0.481 nan 8.230 nan 0.000 0.412 87 I N 6.474 127.044 120.570 0.000 0.000 2.371 87 I HA 0.259 4.429 4.170 0.000 0.000 0.282 87 I C -0.791 175.304 176.117 -0.036 0.000 1.031 87 I CA -0.071 61.162 61.300 -0.111 0.000 1.180 87 I CB 0.476 38.264 38.000 -0.355 0.000 1.336 87 I HN 0.610 nan 8.210 nan 0.000 0.467 88 F N 6.555 126.482 119.950 -0.038 0.000 2.359 88 F HA 0.440 4.967 4.527 0.000 0.000 0.369 88 F C -0.499 175.468 175.800 0.278 0.000 1.084 88 F CA -0.729 57.305 58.000 0.057 0.000 1.096 88 F CB 0.764 39.820 39.000 0.093 0.000 1.335 88 F HN 0.259 nan 8.300 nan 0.000 0.457 89 F N 7.064 127.119 119.950 0.175 0.000 2.515 89 F HA 0.085 4.612 4.527 0.000 0.000 0.353 89 F C 0.309 175.988 175.800 -0.201 0.000 1.213 89 F CA -0.870 57.078 58.000 -0.087 0.000 1.194 89 F CB 0.142 39.103 39.000 -0.065 0.000 1.488 89 F HN 0.453 nan 8.300 nan 0.000 0.619 90 W N 2.559 123.558 121.300 -0.500 0.000 2.303 90 W HA 0.278 4.938 4.660 0.000 0.000 0.334 90 W C -0.589 175.812 176.519 -0.197 0.000 1.197 90 W CA -1.043 55.827 57.345 -0.793 0.000 1.262 90 W CB 0.451 29.198 29.460 -1.187 0.000 1.153 90 W HN 0.237 nan 8.180 nan 0.000 0.596 91 D N 4.122 124.727 120.400 0.342 0.000 2.336 91 D HA 0.139 4.779 4.640 0.000 0.000 0.249 91 D C -1.298 175.008 176.300 0.011 0.000 1.213 91 D CA -2.216 51.862 54.000 0.130 0.000 0.870 91 D CB 1.357 42.334 40.800 0.294 0.000 1.076 91 D HN 0.119 nan 8.370 nan 0.000 0.483 92 P HA 0.082 nan 4.420 nan 0.000 0.255 92 P C 0.620 177.857 177.300 -0.105 0.000 1.248 92 P CA 0.216 63.109 63.100 -0.345 0.000 0.807 92 P CB 0.344 31.647 31.700 -0.662 0.000 1.150 93 L N -1.149 120.022 121.223 -0.086 0.000 3.168 93 L HA 0.375 4.715 4.340 0.000 0.000 0.277 93 L C -0.028 176.807 176.870 -0.059 0.000 1.245 93 L CA 0.034 54.829 54.840 -0.075 0.000 1.035 93 L CB 0.031 42.021 42.059 -0.116 0.000 1.399 93 L HN -0.121 nan 8.230 nan 0.000 0.580 94 N N 0.711 119.411 118.700 0.001 0.000 2.371 94 N HA 0.433 5.173 4.740 0.000 0.000 0.280 94 N C -0.952 174.589 175.510 0.051 0.000 1.084 94 N CA -0.269 52.787 53.050 0.010 0.000 0.892 94 N CB 2.666 41.158 38.487 0.010 0.000 1.653 94 N HN -0.036 nan 8.380 nan 0.000 0.480 95 A N 1.312 124.153 122.820 0.035 0.000 2.362 95 A HA 0.540 4.860 4.320 0.000 0.000 0.276 95 A C 0.342 177.935 177.584 0.015 0.000 1.153 95 A CA -0.427 51.628 52.037 0.030 0.000 0.813 95 A CB 0.054 19.069 19.000 0.023 0.000 1.081 95 A HN 0.386 nan 8.150 nan 0.000 0.507 96 V N 1.495 121.395 119.914 -0.023 0.000 2.581 96 V HA 0.535 4.655 4.120 0.000 0.000 0.303 96 V C -1.655 174.447 176.094 0.013 0.000 1.041 96 V CA -1.673 60.599 62.300 -0.048 0.000 0.907 96 V CB 1.292 32.934 31.823 -0.301 0.000 0.994 96 V HN 0.710 nan 8.190 nan 0.000 0.442 97 P HA -0.162 nan 4.420 nan 0.000 0.218 97 P C 0.750 178.148 177.300 0.165 0.000 1.148 97 P CA 1.584 64.760 63.100 0.128 0.000 0.822 97 P CB -0.225 31.548 31.700 0.123 0.000 0.784 98 H N -1.152 117.926 119.070 0.013 0.000 2.704 98 H HA 0.249 4.805 4.556 -0.000 0.000 0.315 98 H C 0.735 176.091 175.328 0.047 0.000 1.117 98 H CA -0.388 55.679 56.048 0.033 0.000 1.129 98 H CB -0.970 28.822 29.762 0.049 0.000 1.439 98 H HN 0.052 nan 8.280 nan 0.000 0.528 99 D N 2.173 122.521 120.400 -0.087 0.000 2.149 99 D HA -0.107 4.533 4.640 0.000 0.000 0.198 99 D C -0.480 175.780 176.300 -0.066 0.000 0.990 99 D CA 0.955 54.889 54.000 -0.111 0.000 0.839 99 D CB -0.316 40.442 40.800 -0.071 0.000 0.948 99 D HN 0.316 nan 8.370 nan 0.000 0.460 100 P HA -0.095 nan 4.420 nan 0.000 0.217 100 P C 0.653 177.959 177.300 0.011 0.000 1.150 100 P CA 1.355 64.451 63.100 -0.006 0.000 0.832 100 P CB -0.033 31.674 31.700 0.013 0.000 0.787 101 D N -0.276 120.155 120.400 0.052 0.000 2.117 101 D HA -0.115 4.525 4.640 0.000 0.000 0.197 101 D C 2.080 178.430 176.300 0.084 0.000 0.987 101 D CA 0.850 54.901 54.000 0.085 0.000 0.829 101 D CB -0.992 39.912 40.800 0.173 0.000 0.961 101 D HN -0.034 nan 8.370 nan 0.000 0.460 102 V N 0.449 120.405 119.914 0.069 0.000 2.261 102 V HA -0.253 3.867 4.120 0.000 0.000 0.246 102 V C 2.170 178.254 176.094 -0.016 0.000 1.047 102 V CA 1.621 63.987 62.300 0.110 0.000 1.015 102 V CB -0.336 31.468 31.823 -0.032 0.000 0.642 102 V HN 0.060 nan 8.190 nan 0.000 0.446 103 K N 0.474 120.810 120.400 -0.107 0.000 2.097 103 K HA 0.007 4.327 4.320 0.000 0.000 0.205 103 K C 2.158 178.726 176.600 -0.053 0.000 1.050 103 K CA 1.419 57.627 56.287 -0.130 0.000 0.938 103 K CB -0.857 31.568 32.500 -0.124 0.000 0.718 103 K HN 0.471 nan 8.250 nan 0.000 0.442 104 A N 0.473 123.284 122.820 -0.014 0.000 1.898 104 A HA -0.115 4.205 4.320 0.000 0.000 0.216 104 A C 2.045 179.642 177.584 0.021 0.000 1.181 104 A CA 1.246 53.285 52.037 0.005 0.000 0.620 104 A CB -0.576 18.433 19.000 0.015 0.000 0.819 104 A HN 0.245 nan 8.150 nan 0.000 0.442 105 L N -0.128 121.117 121.223 0.036 0.000 2.017 105 L HA -0.082 4.258 4.340 0.000 0.000 0.208 105 L C 2.229 179.138 176.870 0.064 0.000 1.073 105 L CA 1.721 56.584 54.840 0.039 0.000 0.745 105 L CB -0.620 41.450 42.059 0.018 0.000 0.894 105 L HN 0.391 nan 8.230 nan 0.000 0.432 106 L N -0.780 120.488 121.223 0.075 0.000 2.141 106 L HA -0.172 4.168 4.340 0.000 0.000 0.209 106 L C 2.779 179.664 176.870 0.025 0.000 1.094 106 L CA 1.230 56.104 54.840 0.056 0.000 0.763 106 L CB -0.541 41.498 42.059 -0.032 0.000 0.908 106 L HN 0.323 nan 8.230 nan 0.000 0.437 107 R N 0.461 120.964 120.500 0.005 0.000 2.075 107 R HA -0.132 4.208 4.340 0.000 0.000 0.232 107 R C 2.324 178.632 176.300 0.013 0.000 1.126 107 R CA 1.205 57.302 56.100 -0.005 0.000 0.963 107 R CB -0.101 30.190 30.300 -0.015 0.000 0.858 107 R HN 0.328 nan 8.270 nan 0.000 0.435 108 L N 0.164 121.417 121.223 0.051 0.000 2.056 108 L HA -0.100 4.240 4.340 0.000 0.000 0.207 108 L C 2.578 179.552 176.870 0.173 0.000 1.078 108 L CA 1.241 56.157 54.840 0.126 0.000 0.749 108 L CB -0.478 41.673 42.059 0.153 0.000 0.901 108 L HN 0.323 nan 8.230 nan 0.000 0.433 109 A N -0.796 122.096 122.820 0.119 0.000 1.972 109 A HA -0.183 4.137 4.320 0.000 0.000 0.219 109 A C 2.267 179.910 177.584 0.097 0.000 1.169 109 A CA 2.193 54.302 52.037 0.121 0.000 0.635 109 A CB -0.665 18.393 19.000 0.096 0.000 0.810 109 A HN 0.392 nan 8.150 nan 0.000 0.446 110 T N -0.695 113.889 114.554 0.051 0.000 2.809 110 T HA -0.062 4.288 4.350 0.000 0.000 0.260 110 T C 1.888 176.567 174.700 -0.035 0.000 1.039 110 T CA 1.354 63.462 62.100 0.013 0.000 1.141 110 T CB -0.327 68.538 68.868 -0.005 0.000 0.869 110 T HN 0.141 nan 8.240 nan 0.000 0.437 111 V N -0.110 119.749 119.914 -0.093 0.000 2.343 111 V HA -0.155 3.965 4.120 0.000 0.000 0.247 111 V C 1.747 177.606 176.094 -0.391 0.000 1.051 111 V CA 1.380 63.511 62.300 -0.281 0.000 1.036 111 V CB -0.592 30.985 31.823 -0.411 0.000 0.654 111 V HN 0.636 nan 8.190 nan 0.000 0.451 112 W N -0.585 120.693 121.300 -0.037 0.000 3.345 112 W HA 0.259 4.919 4.660 -0.000 0.000 0.282 112 W C 1.179 177.686 176.519 -0.021 0.000 1.302 112 W CA 0.141 57.464 57.345 -0.038 0.000 1.724 112 W CB -0.384 29.044 29.460 -0.053 0.000 1.104 112 W HN 0.344 nan 8.180 nan 0.000 0.694 113 N N 1.535 120.305 118.700 0.116 0.000 2.705 113 N HA -0.224 4.516 4.740 0.000 0.000 0.255 113 N C -0.624 174.951 175.510 0.108 0.000 1.008 113 N CA 1.168 54.271 53.050 0.088 0.000 0.742 113 N CB -1.449 37.074 38.487 0.060 0.000 0.906 113 N HN 0.395 nan 8.380 nan 0.000 0.541 114 I N -3.008 117.632 120.570 0.116 0.000 2.607 114 I HA 0.736 4.906 4.170 0.000 0.000 0.305 114 I C -2.054 174.120 176.117 0.095 0.000 0.995 114 I CA -2.503 58.857 61.300 0.099 0.000 1.148 114 I CB 1.535 39.588 38.000 0.088 0.000 1.323 114 I HN -0.157 nan 8.210 nan 0.000 0.461 115 P HA 0.165 nan 4.420 nan 0.000 0.264 115 P C -0.994 176.371 177.300 0.108 0.000 1.193 115 P CA 0.012 63.180 63.100 0.113 0.000 0.763 115 P CB 0.689 32.477 31.700 0.148 0.000 0.810 116 V N 2.558 122.532 119.914 0.100 0.000 2.638 116 V HA 0.735 4.855 4.120 0.000 0.000 0.306 116 V C -0.144 176.011 176.094 0.101 0.000 1.052 116 V CA -0.893 61.471 62.300 0.106 0.000 0.885 116 V CB 1.924 33.815 31.823 0.113 0.000 0.999 116 V HN 0.607 nan 8.190 nan 0.000 0.424 117 A N 2.256 125.140 122.820 0.106 0.000 2.330 117 A HA 0.730 5.050 4.320 0.000 0.000 0.313 117 A C 0.512 178.204 177.584 0.181 0.000 1.124 117 A CA 0.095 52.191 52.037 0.099 0.000 0.774 117 A CB 1.536 20.562 19.000 0.044 0.000 1.198 117 A HN 1.038 nan 8.150 nan 0.000 0.465 118 T N -1.383 113.252 114.554 0.136 0.000 3.044 118 T HA 0.266 4.616 4.350 0.000 0.000 0.260 118 T C 0.177 174.795 174.700 -0.138 0.000 1.019 118 T CA 0.240 62.422 62.100 0.137 0.000 0.921 118 T CB -0.637 68.345 68.868 0.189 0.000 1.053 118 T HN 0.834 nan 8.240 nan 0.000 0.533 119 N N -0.870 117.693 118.700 -0.229 0.000 2.708 119 N HA 0.379 5.119 4.740 0.000 0.000 0.257 119 N C 0.478 175.667 175.510 -0.535 0.000 1.373 119 N CA -0.916 51.768 53.050 -0.610 0.000 0.843 119 N CB 1.140 39.380 38.487 -0.412 0.000 1.503 119 N HN -0.185 nan 8.380 nan 0.000 0.504 120 V N 0.137 119.656 119.914 -0.657 0.000 2.332 120 V HA -0.210 3.910 4.120 0.000 0.000 0.248 120 V C 2.457 178.526 176.094 -0.041 0.000 1.055 120 V CA 2.694 64.825 62.300 -0.280 0.000 1.038 120 V CB -1.397 30.339 31.823 -0.144 0.000 0.651 120 V HN 0.873 nan 8.190 nan 0.000 0.450 121 A N -0.095 122.697 122.820 -0.046 0.000 1.883 121 A HA -0.257 4.063 4.320 0.000 0.000 0.217 121 A C 2.399 180.054 177.584 0.119 0.000 1.186 121 A CA 2.690 54.770 52.037 0.071 0.000 0.624 121 A CB -1.032 17.957 19.000 -0.017 0.000 0.822 121 A HN 0.520 nan 8.150 nan 0.000 0.444 122 T N 0.087 114.637 114.554 -0.006 0.000 2.821 122 T HA 0.084 4.434 4.350 0.000 0.000 0.267 122 T C 2.186 176.940 174.700 0.090 0.000 1.046 122 T CA 1.306 63.416 62.100 0.017 0.000 1.139 122 T CB -0.371 68.480 68.868 -0.027 0.000 0.871 122 T HN 0.594 nan 8.240 nan 0.000 0.454 123 A N 1.971 124.809 122.820 0.029 0.000 1.902 123 A HA -0.138 4.182 4.320 0.000 0.000 0.217 123 A C 2.133 179.838 177.584 0.200 0.000 1.181 123 A CA 1.612 53.625 52.037 -0.040 0.000 0.623 123 A CB -0.609 18.074 19.000 -0.528 0.000 0.818 123 A HN 0.299 nan 8.150 nan 0.000 0.443 124 D N -1.008 119.576 120.400 0.306 0.000 2.117 124 D HA -0.095 4.545 4.640 0.000 0.000 0.197 124 D C 1.564 177.947 176.300 0.139 0.000 0.987 124 D CA 1.008 55.179 54.000 0.285 0.000 0.829 124 D CB -0.386 40.603 40.800 0.315 0.000 0.961 124 D HN 0.420 nan 8.370 nan 0.000 0.460 125 F N 0.692 120.663 119.950 0.036 0.000 2.171 125 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 125 F C 2.363 178.160 175.800 -0.005 0.000 1.090 125 F CA 0.618 58.627 58.000 0.014 0.000 1.293 125 F CB -0.261 38.749 39.000 0.017 0.000 1.013 125 F HN -0.047 nan 8.300 nan 0.000 0.486 126 I N -0.598 120.072 120.570 0.167 0.000 2.233 126 I HA -0.281 3.889 4.170 0.000 0.000 0.243 126 I C 2.430 178.473 176.117 -0.123 0.000 1.093 126 I CA 1.222 62.570 61.300 0.079 0.000 1.380 126 I CB -0.317 37.738 38.000 0.092 0.000 1.067 126 I HN 0.035 nan 8.210 nan 0.000 0.413 127 I N 0.267 120.639 120.570 -0.330 0.000 2.756 127 I HA -0.265 3.905 4.170 0.000 0.000 0.262 127 I C 1.866 177.707 176.117 -0.459 0.000 1.225 127 I CA 1.303 62.099 61.300 -0.841 0.000 1.472 127 I CB 0.014 37.568 38.000 -0.744 0.000 1.094 127 I HN 0.360 nan 8.210 nan 0.000 0.454 128 Q N -0.670 119.001 119.800 -0.216 0.000 2.356 128 Q HA 0.111 4.451 4.340 0.000 0.000 0.205 128 Q C 0.770 176.733 176.000 -0.061 0.000 0.901 128 Q CA -0.183 55.543 55.803 -0.128 0.000 0.938 128 Q CB 0.623 29.271 28.738 -0.150 0.000 1.081 128 Q HN 0.224 nan 8.270 nan 0.000 0.517 129 S N 1.232 116.923 115.700 -0.014 0.000 2.565 129 S HA 0.088 4.558 4.470 0.000 0.000 0.276 129 S C -1.459 173.188 174.600 0.079 0.000 1.326 129 S CA -1.579 56.646 58.200 0.042 0.000 1.045 129 S CB 0.697 63.956 63.200 0.100 0.000 0.918 129 S HN 0.055 nan 8.310 nan 0.000 0.505 130 P HA -0.196 nan 4.420 nan 0.000 0.212 130 P C 0.792 178.130 177.300 0.063 0.000 1.174 130 P CA 1.565 64.644 63.100 -0.034 0.000 0.934 130 P CB -0.313 31.262 31.700 -0.209 0.000 0.791 131 H N -2.334 116.806 119.070 0.117 0.000 2.570 131 H HA -0.035 4.521 4.556 0.000 0.000 0.280 131 H C 1.666 177.073 175.328 0.132 0.000 1.038 131 H CA 0.154 56.266 56.048 0.106 0.000 1.186 131 H CB -1.189 28.624 29.762 0.085 0.000 1.339 131 H HN 0.195 nan 8.280 nan 0.000 0.615 132 F N 1.197 121.232 119.950 0.142 0.000 2.259 132 F HA -0.075 4.452 4.527 0.000 0.000 0.298 132 F C 1.392 177.272 175.800 0.132 0.000 1.088 132 F CA 0.866 58.921 58.000 0.092 0.000 1.358 132 F CB 0.315 39.341 39.000 0.043 0.000 1.040 132 F HN -0.005 nan 8.300 nan 0.000 0.505 133 N N 0.028 118.853 118.700 0.209 0.000 2.236 133 N HA 0.054 4.794 4.740 0.000 0.000 0.196 133 N C -0.705 174.865 175.510 0.101 0.000 1.114 133 N CA 0.238 53.385 53.050 0.162 0.000 0.859 133 N CB 0.053 38.664 38.487 0.207 0.000 0.982 133 N HN 0.258 nan 8.380 nan 0.000 0.493 134 D N -0.218 120.257 120.400 0.124 0.000 2.506 134 D HA 0.501 5.141 4.640 0.000 0.000 0.254 134 D C -0.157 176.164 176.300 0.036 0.000 1.089 134 D CA -0.613 53.451 54.000 0.107 0.000 1.050 134 D CB 1.066 42.001 40.800 0.224 0.000 1.221 134 D HN -0.044 nan 8.370 nan 0.000 0.589 135 A N -0.025 122.793 122.820 -0.005 0.000 2.310 135 A HA 0.604 4.924 4.320 0.000 0.000 0.299 135 A C -0.518 176.981 177.584 -0.140 0.000 1.147 135 A CA -0.458 51.549 52.037 -0.050 0.000 0.818 135 A CB 0.823 19.802 19.000 -0.034 0.000 1.096 135 A HN 0.301 nan 8.150 nan 0.000 0.495 136 V N 1.884 121.701 119.914 -0.162 0.000 3.087 136 V HA 0.507 4.627 4.120 0.000 0.000 0.306 136 V C -1.827 174.190 176.094 -0.129 0.000 1.187 136 V CA -0.847 61.291 62.300 -0.271 0.000 0.999 136 V CB 2.398 33.944 31.823 -0.462 0.000 1.049 136 V HN 0.914 nan 8.190 nan 0.000 0.431 137 D N 4.919 125.254 120.400 -0.108 0.000 2.232 137 D HA 0.568 5.208 4.640 0.000 0.000 0.242 137 D C -0.064 176.226 176.300 -0.016 0.000 1.093 137 D CA 0.303 54.278 54.000 -0.042 0.000 0.845 137 D CB 1.474 42.258 40.800 -0.026 0.000 1.124 137 D HN 0.768 nan 8.370 nan 0.000 0.467 138 I N -1.437 119.139 120.570 0.010 0.000 2.846 138 I HA 0.523 4.693 4.170 0.000 0.000 0.307 138 I C -0.877 175.265 176.117 0.042 0.000 1.053 138 I CA -1.106 60.213 61.300 0.031 0.000 1.050 138 I CB 1.647 39.675 38.000 0.047 0.000 1.239 138 I HN 0.003 nan 8.210 nan 0.000 0.439 139 L N 5.078 126.327 121.223 0.042 0.000 2.334 139 L HA 0.608 4.948 4.340 0.000 0.000 0.277 139 L C -0.184 176.719 176.870 0.055 0.000 1.075 139 L CA -0.654 54.211 54.840 0.042 0.000 0.804 139 L CB 1.502 43.577 42.059 0.026 0.000 1.174 139 L HN 0.635 nan 8.230 nan 0.000 0.438 140 I N 0.318 120.929 120.570 0.069 0.000 2.969 140 I HA 0.615 4.785 4.170 0.000 0.000 0.307 140 I C -2.711 173.420 176.117 0.022 0.000 1.149 140 I CA -2.649 58.705 61.300 0.088 0.000 1.008 140 I CB 2.295 40.452 38.000 0.262 0.000 1.232 140 I HN 0.254 nan 8.210 nan 0.000 0.435 141 P HA 0.012 nan 4.420 nan 0.000 0.268 141 P C -0.999 176.315 177.300 0.024 0.000 1.205 141 P CA 0.223 63.236 63.100 -0.145 0.000 0.771 141 P CB 0.548 32.005 31.700 -0.406 0.000 0.858 142 D N 1.996 122.429 120.400 0.055 0.000 2.422 142 D HA -0.009 4.631 4.640 0.000 0.000 0.227 142 D C 0.855 177.256 176.300 0.169 0.000 1.190 142 D CA -0.374 53.699 54.000 0.121 0.000 0.905 142 D CB -0.379 40.469 40.800 0.081 0.000 1.034 142 D HN 0.268 nan 8.370 nan 0.000 0.507 143 Y N 3.688 124.069 120.300 0.135 0.000 2.145 143 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 143 Y C 2.429 178.457 175.900 0.214 0.000 1.145 143 Y CA 2.931 61.140 58.100 0.182 0.000 1.148 143 Y CB -0.471 38.131 38.460 0.237 0.000 0.981 143 Y HN 0.488 nan 8.280 nan 0.000 0.507 144 Q N 0.336 120.204 119.800 0.115 0.000 2.077 144 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 144 Q C 2.385 178.354 176.000 -0.050 0.000 0.989 144 Q CA 3.223 59.033 55.803 0.012 0.000 0.853 144 Q CB -1.582 27.203 28.738 0.078 0.000 0.907 144 Q HN 0.653 nan 8.270 nan 0.000 0.418 145 R N -0.584 119.918 120.500 0.004 0.000 2.092 145 R HA -0.065 4.275 4.340 0.000 0.000 0.231 145 R C 2.160 178.440 176.300 -0.033 0.000 1.119 145 R CA 1.840 57.934 56.100 -0.008 0.000 0.970 145 R CB -1.557 28.756 30.300 0.021 0.000 0.864 145 R HN 0.926 nan 8.270 nan 0.000 0.440 146 Y N 0.495 120.700 120.300 -0.159 0.000 2.145 146 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 146 Y C 2.124 177.877 175.900 -0.245 0.000 1.145 146 Y CA 1.910 59.901 58.100 -0.181 0.000 1.148 146 Y CB -0.330 38.030 38.460 -0.167 0.000 0.981 146 Y HN 0.196 nan 8.280 nan 0.000 0.507 147 L N 1.028 122.022 121.223 -0.382 0.000 2.027 147 L HA -0.030 4.310 4.340 0.000 0.000 0.206 147 L C 2.534 179.232 176.870 -0.286 0.000 1.074 147 L CA 2.089 56.669 54.840 -0.434 0.000 0.745 147 L CB -1.413 40.371 42.059 -0.457 0.000 0.898 147 L HN 0.311 nan 8.230 nan 0.000 0.433 148 A N -0.945 121.755 122.820 -0.199 0.000 1.986 148 A HA -0.265 4.055 4.320 0.000 0.000 0.220 148 A C 1.967 179.467 177.584 -0.140 0.000 1.171 148 A CA 2.104 54.064 52.037 -0.129 0.000 0.640 148 A CB -0.829 18.121 19.000 -0.083 0.000 0.811 148 A HN 0.540 nan 8.150 nan 0.000 0.451 149 D N -0.975 119.312 120.400 -0.187 0.000 2.194 149 D HA -0.038 4.602 4.640 0.000 0.000 0.204 149 D C 2.215 178.395 176.300 -0.201 0.000 0.964 149 D CA 0.649 54.544 54.000 -0.176 0.000 0.846 149 D CB -0.137 40.553 40.800 -0.182 0.000 0.962 149 D HN 0.362 nan 8.370 nan 0.000 0.490 150 R N -0.081 120.249 120.500 -0.284 0.000 2.153 150 R HA 0.094 4.434 4.340 0.000 0.000 0.218 150 R C 1.632 177.844 176.300 -0.146 0.000 1.072 150 R CA 0.421 56.374 56.100 -0.244 0.000 0.990 150 R CB -0.053 30.050 30.300 -0.328 0.000 0.889 150 R HN 0.280 nan 8.270 nan 0.000 0.452 151 L N 0.870 122.016 121.223 -0.128 0.000 2.628 151 L HA 0.123 4.463 4.340 0.000 0.000 0.229 151 L C 1.264 178.095 176.870 -0.065 0.000 1.137 151 L CA -0.054 54.738 54.840 -0.081 0.000 0.909 151 L CB -0.258 41.761 42.059 -0.067 0.000 1.137 151 L HN 0.037 nan 8.230 nan 0.000 0.470 152 K N 0.000 120.355 120.400 -0.074 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 152 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543