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 1h56_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.435 174.600 -0.274 0.000 1.055 2 S CA 0.000 58.011 58.200 -0.315 0.000 1.107 2 S CB 0.000 63.105 63.200 -0.158 0.000 0.593 3 H N 2.064 121.132 119.070 -0.004 0.000 2.756 3 H HA -0.066 4.490 4.556 -0.000 0.000 0.315 3 H C -2.126 173.201 175.328 -0.001 0.000 1.210 3 H CA 1.162 57.208 56.048 -0.004 0.000 1.150 3 H CB -2.317 27.442 29.762 -0.004 0.000 1.463 3 H HN 0.426 nan 8.280 nan 0.000 0.427 4 P HA -0.107 nan 4.420 nan 0.000 0.212 4 P C 1.588 178.912 177.300 0.039 0.000 1.180 4 P CA 1.133 64.251 63.100 0.030 0.000 0.906 4 P CB 0.310 32.011 31.700 0.002 0.000 0.782 5 D N -0.987 119.432 120.400 0.032 0.000 2.144 5 D HA -0.101 4.538 4.640 -0.000 0.000 0.200 5 D C 1.917 178.239 176.300 0.037 0.000 0.978 5 D CA 0.755 54.772 54.000 0.029 0.000 0.833 5 D CB -0.687 40.123 40.800 0.018 0.000 0.961 5 D HN 0.004 nan 8.370 nan 0.000 0.470 6 L N 1.524 122.776 121.223 0.047 0.000 1.994 6 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 6 L C 1.640 178.532 176.870 0.038 0.000 1.071 6 L CA 1.653 56.514 54.840 0.036 0.000 0.745 6 L CB -0.728 41.352 42.059 0.036 0.000 0.892 6 L HN -0.090 nan 8.230 nan 0.000 0.431 7 N N 0.049 118.779 118.700 0.051 0.000 2.132 7 N HA -0.277 4.462 4.740 -0.000 0.000 0.191 7 N C 1.883 177.424 175.510 0.053 0.000 1.015 7 N CA 1.668 54.746 53.050 0.047 0.000 0.864 7 N CB -0.244 38.276 38.487 0.055 0.000 1.006 7 N HN 0.328 nan 8.380 nan 0.000 0.430 8 K N 1.360 121.791 120.400 0.051 0.000 2.057 8 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 8 K C 1.982 178.629 176.600 0.078 0.000 1.050 8 K CA 0.550 56.870 56.287 0.054 0.000 0.935 8 K CB -0.650 31.875 32.500 0.041 0.000 0.715 8 K HN 0.072 nan 8.250 nan 0.000 0.439 9 L N 0.364 121.632 121.223 0.076 0.000 2.012 9 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 9 L C 1.791 178.758 176.870 0.161 0.000 1.073 9 L CA 1.675 56.581 54.840 0.110 0.000 0.748 9 L CB -0.543 41.548 42.059 0.054 0.000 0.891 9 L HN 0.196 nan 8.230 nan 0.000 0.431 10 L N -0.079 121.207 121.223 0.105 0.000 2.083 10 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 10 L C 2.577 179.554 176.870 0.178 0.000 1.083 10 L CA 2.129 57.043 54.840 0.122 0.000 0.752 10 L CB -1.508 40.586 42.059 0.059 0.000 0.899 10 L HN 0.609 nan 8.230 nan 0.000 0.433 11 E N 0.229 120.517 120.200 0.147 0.000 2.106 11 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 11 E C 2.329 179.060 176.600 0.219 0.000 0.984 11 E CA 0.877 57.370 56.400 0.154 0.000 0.806 11 E CB 0.069 29.827 29.700 0.097 0.000 0.750 11 E HN 0.467 nan 8.360 nan 0.000 0.458 12 L N 0.027 121.374 121.223 0.208 0.000 2.270 12 L HA -0.027 4.312 4.340 -0.000 0.000 0.210 12 L C 2.426 179.492 176.870 0.327 0.000 1.104 12 L CA 0.180 55.149 54.840 0.215 0.000 0.804 12 L CB -0.505 41.628 42.059 0.123 0.000 0.937 12 L HN 0.410 nan 8.230 nan 0.000 0.450 13 W N 2.783 124.172 121.300 0.148 0.000 2.321 13 W HA -0.185 4.475 4.660 -0.000 0.000 0.306 13 W C -0.770 175.817 176.519 0.114 0.000 1.217 13 W CA 1.802 59.224 57.345 0.128 0.000 1.257 13 W CB -1.204 28.308 29.460 0.086 0.000 1.145 13 W HN 0.113 nan 8.180 nan 0.000 0.509 14 P HA -0.171 nan 4.420 nan 0.000 0.218 14 P C 0.708 177.836 177.300 -0.287 0.000 1.148 14 P CA 2.261 65.275 63.100 -0.143 0.000 0.822 14 P CB -0.282 31.321 31.700 -0.162 0.000 0.784 15 H N -2.103 116.907 119.070 -0.101 0.000 2.436 15 H HA 0.001 4.557 4.556 -0.000 0.000 0.294 15 H C 1.656 176.896 175.328 -0.148 0.000 1.048 15 H CA 0.689 56.685 56.048 -0.087 0.000 1.353 15 H CB -0.832 28.900 29.762 -0.051 0.000 1.414 15 H HN 0.046 nan 8.280 nan 0.000 0.536 16 I N 0.581 121.055 120.570 -0.161 0.000 2.202 16 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 16 I C 2.449 178.295 176.117 -0.452 0.000 1.091 16 I CA 1.265 62.374 61.300 -0.317 0.000 1.368 16 I CB -0.636 37.063 38.000 -0.503 0.000 1.058 16 I HN 0.176 nan 8.210 nan 0.000 0.410 17 Q N 0.784 120.142 119.800 -0.736 0.000 2.084 17 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 17 Q C 2.240 178.106 176.000 -0.225 0.000 0.978 17 Q CA 1.924 57.425 55.803 -0.503 0.000 0.844 17 Q CB -0.373 28.118 28.738 -0.411 0.000 0.898 17 Q HN 0.545 nan 8.270 nan 0.000 0.426 18 E N -1.511 118.587 120.200 -0.170 0.000 2.153 18 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 18 E C 1.556 178.136 176.600 -0.034 0.000 0.988 18 E CA 0.995 57.343 56.400 -0.086 0.000 0.811 18 E CB -0.192 29.464 29.700 -0.073 0.000 0.746 18 E HN 0.523 nan 8.360 nan 0.000 0.466 19 Y N 0.946 121.154 120.300 -0.153 0.000 2.263 19 Y HA -0.190 4.360 4.550 -0.001 0.000 0.292 19 Y C 2.305 178.113 175.900 -0.154 0.000 1.130 19 Y CA 1.862 59.885 58.100 -0.129 0.000 1.179 19 Y CB -0.131 38.250 38.460 -0.132 0.000 0.998 19 Y HN 0.067 nan 8.280 nan 0.000 0.532 20 Q N 0.648 120.361 119.800 -0.146 0.000 2.119 20 Q HA -0.165 4.174 4.340 -0.000 0.000 0.201 20 Q C 1.582 177.471 176.000 -0.186 0.000 0.972 20 Q CA 2.265 57.939 55.803 -0.216 0.000 0.847 20 Q CB -0.440 28.177 28.738 -0.202 0.000 0.903 20 Q HN 0.483 nan 8.270 nan 0.000 0.433 21 D N -0.127 120.187 120.400 -0.144 0.000 2.117 21 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 21 D C 1.798 178.017 176.300 -0.136 0.000 0.987 21 D CA 0.936 54.867 54.000 -0.116 0.000 0.829 21 D CB -0.159 40.588 40.800 -0.089 0.000 0.961 21 D HN 0.259 nan 8.370 nan 0.000 0.460 22 L N 1.450 122.578 121.223 -0.157 0.000 2.042 22 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 22 L C 2.258 179.064 176.870 -0.107 0.000 1.076 22 L CA 1.652 56.409 54.840 -0.137 0.000 0.749 22 L CB -0.995 40.959 42.059 -0.175 0.000 0.893 22 L HN -0.049 nan 8.230 nan 0.000 0.432 23 A N -0.791 121.896 122.820 -0.222 0.000 1.902 23 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 23 A C 2.312 179.837 177.584 -0.098 0.000 1.181 23 A CA 1.821 53.757 52.037 -0.169 0.000 0.623 23 A CB -0.831 18.007 19.000 -0.271 0.000 0.818 23 A HN 0.481 nan 8.150 nan 0.000 0.443 24 L N -0.670 120.478 121.223 -0.125 0.000 2.042 24 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 24 L C 2.575 179.365 176.870 -0.134 0.000 1.076 24 L CA 1.921 56.697 54.840 -0.107 0.000 0.749 24 L CB -0.483 41.518 42.059 -0.097 0.000 0.893 24 L HN 0.416 nan 8.230 nan 0.000 0.432 25 K N -0.922 119.356 120.400 -0.203 0.000 2.152 25 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 25 K C 1.253 177.594 176.600 -0.431 0.000 1.048 25 K CA 0.981 57.070 56.287 -0.331 0.000 0.933 25 K CB -0.137 32.094 32.500 -0.449 0.000 0.721 25 K HN 0.455 nan 8.250 nan 0.000 0.447 26 H N -0.593 118.421 119.070 -0.094 0.000 2.568 26 H HA 0.144 4.699 4.556 -0.000 0.000 0.302 26 H C 0.727 176.009 175.328 -0.077 0.000 1.065 26 H CA 0.519 56.515 56.048 -0.085 0.000 1.140 26 H CB 0.362 30.063 29.762 -0.102 0.000 1.474 26 H HN 0.401 nan 8.280 nan 0.000 0.545 27 G N 1.659 110.445 108.800 -0.023 0.000 2.221 27 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.265 27 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.265 27 G C 0.056 174.942 174.900 -0.023 0.000 1.041 27 G CA 0.062 45.148 45.100 -0.024 0.000 0.807 27 G HN 0.435 nan 8.290 nan 0.000 0.502 28 I N 0.119 120.668 120.570 -0.036 0.000 2.420 28 I HA 0.212 4.382 4.170 -0.000 0.000 0.282 28 I C 0.866 176.946 176.117 -0.063 0.000 1.019 28 I CA -1.076 60.196 61.300 -0.047 0.000 1.130 28 I CB 1.364 39.327 38.000 -0.062 0.000 1.262 28 I HN 0.053 nan 8.210 nan 0.000 0.454 29 N N 2.913 121.585 118.700 -0.046 0.000 2.270 29 N HA -0.089 4.650 4.740 -0.000 0.000 0.181 29 N C 0.133 175.613 175.510 -0.051 0.000 1.016 29 N CA 0.845 53.870 53.050 -0.042 0.000 0.870 29 N CB 0.157 38.632 38.487 -0.021 0.000 0.979 29 N HN 0.496 nan 8.380 nan 0.000 0.431 30 D N -0.127 120.240 120.400 -0.056 0.000 2.479 30 D HA 0.111 4.751 4.640 -0.000 0.000 0.246 30 D C 0.919 177.146 176.300 -0.123 0.000 1.336 30 D CA -0.399 53.559 54.000 -0.070 0.000 0.967 30 D CB 1.175 41.979 40.800 0.007 0.000 1.275 30 D HN 0.110 nan 8.370 nan 0.000 0.577 31 I N -0.212 120.188 120.570 -0.284 0.000 2.567 31 I HA -0.087 4.083 4.170 -0.000 0.000 0.257 31 I C 0.453 176.433 176.117 -0.229 0.000 1.184 31 I CA 0.939 62.048 61.300 -0.320 0.000 1.451 31 I CB -0.349 37.382 38.000 -0.449 0.000 1.089 31 I HN 0.055 nan 8.210 nan 0.000 0.441 32 F N 1.999 121.982 119.950 0.054 0.000 2.798 32 F HA 0.434 4.961 4.527 -0.001 0.000 0.291 32 F C 0.476 176.295 175.800 0.032 0.000 1.174 32 F CA -0.413 57.616 58.000 0.048 0.000 1.392 32 F CB -0.549 38.492 39.000 0.068 0.000 0.966 32 F HN 0.142 nan 8.300 nan 0.000 0.509 33 Q N -0.154 119.724 119.800 0.130 0.000 2.389 33 Q HA 0.175 4.515 4.340 -0.000 0.000 0.277 33 Q C -0.233 175.793 176.000 0.043 0.000 1.082 33 Q CA -0.543 55.310 55.803 0.083 0.000 0.810 33 Q CB 2.133 30.908 28.738 0.061 0.000 1.374 33 Q HN 0.210 nan 8.270 nan 0.000 0.422 34 D N 2.361 122.783 120.400 0.037 0.000 2.730 34 D HA -0.230 4.410 4.640 -0.000 0.000 0.227 34 D C -0.404 175.899 176.300 0.004 0.000 1.196 34 D CA 0.722 54.735 54.000 0.022 0.000 0.620 34 D CB -0.635 40.177 40.800 0.020 0.000 1.012 34 D HN 0.656 nan 8.370 nan 0.000 0.411 35 N N -2.101 116.597 118.700 -0.004 0.000 2.735 35 N HA -0.206 4.533 4.740 -0.000 0.000 0.248 35 N C 1.370 176.855 175.510 -0.042 0.000 1.083 35 N CA 0.898 53.918 53.050 -0.050 0.000 0.703 35 N CB -1.491 36.936 38.487 -0.100 0.000 1.005 35 N HN 0.599 nan 8.380 nan 0.000 0.550 36 G N 0.383 109.171 108.800 -0.020 0.000 2.469 36 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 36 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 36 G C 1.447 176.324 174.900 -0.038 0.000 1.150 36 G CA 1.281 46.356 45.100 -0.041 0.000 0.763 36 G HN 0.510 nan 8.290 nan 0.000 0.561 37 G N -0.171 108.635 108.800 0.009 0.000 2.650 37 G HA2 0.057 4.017 3.960 -0.000 0.000 0.214 37 G HA3 0.057 4.017 3.960 -0.000 0.000 0.214 37 G C 1.702 176.658 174.900 0.094 0.000 1.136 37 G CA 0.813 45.998 45.100 0.141 0.000 0.789 37 G HN 0.484 nan 8.290 nan 0.000 0.536 38 K N -0.592 119.783 120.400 -0.041 0.000 2.108 38 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 38 K C 2.122 178.773 176.600 0.085 0.000 1.036 38 K CA 0.155 56.361 56.287 -0.135 0.000 0.965 38 K CB -0.365 31.735 32.500 -0.666 0.000 0.804 38 K HN 0.162 nan 8.250 nan 0.000 0.454 39 L N 2.109 123.366 121.223 0.057 0.000 2.197 39 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 39 L C 1.928 178.805 176.870 0.012 0.000 1.095 39 L CA 1.333 56.225 54.840 0.087 0.000 0.764 39 L CB -0.493 41.583 42.059 0.028 0.000 0.897 39 L HN 0.137 nan 8.230 nan 0.000 0.436 40 L N -0.606 120.602 121.223 -0.026 0.000 2.056 40 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 40 L C 2.479 179.286 176.870 -0.104 0.000 1.078 40 L CA 1.727 56.499 54.840 -0.113 0.000 0.749 40 L CB -0.709 41.242 42.059 -0.181 0.000 0.901 40 L HN 0.444 nan 8.230 nan 0.000 0.433 41 Q N -1.141 118.660 119.800 0.002 0.000 2.077 41 Q HA -0.216 4.123 4.340 -0.000 0.000 0.206 41 Q C 2.186 178.118 176.000 -0.113 0.000 0.989 41 Q CA 2.074 57.864 55.803 -0.022 0.000 0.853 41 Q CB -0.486 28.294 28.738 0.071 0.000 0.907 41 Q HN 0.453 nan 8.270 nan 0.000 0.418 42 V N 1.127 121.006 119.914 -0.059 0.000 2.343 42 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 42 V C 2.162 178.161 176.094 -0.158 0.000 1.051 42 V CA 1.612 63.842 62.300 -0.118 0.000 1.036 42 V CB -0.475 31.317 31.823 -0.052 0.000 0.654 42 V HN 0.329 nan 8.190 nan 0.000 0.451 43 L N -1.083 120.041 121.223 -0.166 0.000 2.072 43 L HA -0.121 4.218 4.340 -0.000 0.000 0.205 43 L C 2.342 179.041 176.870 -0.285 0.000 1.079 43 L CA 1.304 56.012 54.840 -0.220 0.000 0.752 43 L CB -0.471 41.443 42.059 -0.242 0.000 0.906 43 L HN 0.279 nan 8.230 nan 0.000 0.436 44 L N -0.535 120.499 121.223 -0.316 0.000 2.044 44 L HA -0.164 4.175 4.340 -0.000 0.000 0.205 44 L C 2.501 179.264 176.870 -0.179 0.000 1.075 44 L CA 1.220 55.891 54.840 -0.281 0.000 0.747 44 L CB -0.328 41.586 42.059 -0.242 0.000 0.903 44 L HN 0.196 nan 8.230 nan 0.000 0.435 45 I N -0.644 119.813 120.570 -0.188 0.000 2.179 45 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 45 I C 2.546 178.582 176.117 -0.135 0.000 1.088 45 I CA 1.605 62.798 61.300 -0.178 0.000 1.357 45 I CB -0.350 37.445 38.000 -0.342 0.000 1.051 45 I HN 0.215 nan 8.210 nan 0.000 0.409 46 T N -0.635 113.823 114.554 -0.161 0.000 2.942 46 T HA 0.048 4.397 4.350 -0.000 0.000 0.265 46 T C 1.385 176.003 174.700 -0.136 0.000 1.062 46 T CA 1.252 63.263 62.100 -0.148 0.000 1.139 46 T CB -0.079 68.679 68.868 -0.183 0.000 0.883 46 T HN 0.688 nan 8.240 nan 0.000 0.468 47 G N 0.825 109.544 108.800 -0.135 0.000 2.159 47 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 47 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 47 G C 0.138 174.983 174.900 -0.093 0.000 0.977 47 G CA 0.227 45.267 45.100 -0.099 0.000 0.652 47 G HN 0.525 nan 8.290 nan 0.000 0.531 48 L N 0.454 121.596 121.223 -0.134 0.000 2.466 48 L HA 0.547 4.887 4.340 -0.000 0.000 0.257 48 L C 0.711 177.544 176.870 -0.062 0.000 1.189 48 L CA -0.083 54.685 54.840 -0.119 0.000 0.813 48 L CB 0.918 42.858 42.059 -0.197 0.000 1.118 48 L HN 0.109 nan 8.230 nan 0.000 0.471 49 T N 1.018 115.558 114.554 -0.024 0.000 2.797 49 T HA 0.258 4.608 4.350 -0.000 0.000 0.279 49 T C -0.505 174.193 174.700 -0.005 0.000 0.991 49 T CA -0.352 61.750 62.100 0.004 0.000 0.979 49 T CB 1.923 70.804 68.868 0.021 0.000 0.943 49 T HN 0.326 nan 8.240 nan 0.000 0.444 50 V N 5.604 125.514 119.914 -0.006 0.000 2.508 50 V HA 0.347 4.467 4.120 -0.000 0.000 0.281 50 V C -0.629 175.460 176.094 -0.009 0.000 1.041 50 V CA -0.446 61.845 62.300 -0.014 0.000 1.016 50 V CB 0.174 31.987 31.823 -0.016 0.000 0.984 50 V HN 0.599 nan 8.190 nan 0.000 0.478 51 L N 10.470 131.685 121.223 -0.013 0.000 2.326 51 L HA 0.526 4.865 4.340 -0.000 0.000 0.278 51 L C -1.463 175.399 176.870 -0.015 0.000 1.092 51 L CA -1.586 53.247 54.840 -0.012 0.000 0.810 51 L CB 0.605 42.656 42.059 -0.014 0.000 1.153 51 L HN 0.588 nan 8.230 nan 0.000 0.439 52 P HA -0.043 nan 4.420 nan 0.000 0.273 52 P C 0.912 178.206 177.300 -0.011 0.000 1.248 52 P CA 0.178 63.272 63.100 -0.010 0.000 0.817 52 P CB 0.370 32.065 31.700 -0.009 0.000 0.995 53 G N -0.057 108.739 108.800 -0.006 0.000 2.574 53 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.220 53 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.220 53 G C 1.265 176.161 174.900 -0.007 0.000 1.173 53 G CA 1.220 46.318 45.100 -0.004 0.000 0.772 53 G HN 0.532 nan 8.290 nan 0.000 0.585 54 R N -0.933 119.562 120.500 -0.007 0.000 2.716 54 R HA 0.283 4.623 4.340 -0.000 0.000 0.202 54 R C 1.232 177.522 176.300 -0.017 0.000 1.114 54 R CA 0.246 56.340 56.100 -0.010 0.000 1.084 54 R CB -0.086 30.210 30.300 -0.008 0.000 1.282 54 R HN 0.199 nan 8.270 nan 0.000 0.506 55 E N -1.401 118.789 120.200 -0.018 0.000 3.496 55 E HA -0.254 4.096 4.350 -0.000 0.000 0.300 55 E C 0.867 177.450 176.600 -0.029 0.000 0.877 55 E CA 1.100 57.488 56.400 -0.021 0.000 1.050 55 E CB -1.994 27.696 29.700 -0.018 0.000 1.532 55 E HN 0.872 nan 8.360 nan 0.000 0.447 56 G N 1.116 109.896 108.800 -0.032 0.000 3.773 56 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.355 56 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.355 56 G C 0.350 175.216 174.900 -0.057 0.000 1.323 56 G CA 1.022 46.095 45.100 -0.044 0.000 1.103 56 G HN 0.483 nan 8.290 nan 0.000 0.716 57 N N 2.127 120.791 118.700 -0.059 0.000 2.236 57 N HA 0.123 4.863 4.740 -0.000 0.000 0.238 57 N C 0.597 176.056 175.510 -0.085 0.000 1.244 57 N CA 0.565 53.561 53.050 -0.089 0.000 0.848 57 N CB 0.362 38.808 38.487 -0.069 0.000 1.094 57 N HN 0.536 nan 8.380 nan 0.000 0.448 58 D N -0.129 120.201 120.400 -0.116 0.000 2.201 58 D HA 0.082 4.722 4.640 -0.000 0.000 0.209 58 D C 0.428 176.698 176.300 -0.050 0.000 0.961 58 D CA 0.838 54.782 54.000 -0.093 0.000 0.861 58 D CB 0.123 40.839 40.800 -0.139 0.000 0.997 58 D HN 0.535 nan 8.370 nan 0.000 0.486 59 A N -0.058 122.751 122.820 -0.019 0.000 2.524 59 A HA 0.685 5.004 4.320 -0.000 0.000 0.286 59 A C -1.187 176.467 177.584 0.117 0.000 1.203 59 A CA -0.571 51.478 52.037 0.020 0.000 0.736 59 A CB 2.218 21.200 19.000 -0.030 0.000 1.322 59 A HN -0.023 nan 8.150 nan 0.000 0.424 60 V N -0.136 119.850 119.914 0.121 0.000 3.188 60 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 60 V C -1.664 174.524 176.094 0.157 0.000 1.232 60 V CA -0.213 62.199 62.300 0.185 0.000 1.043 60 V CB 2.406 34.278 31.823 0.083 0.000 1.068 60 V HN 1.253 nan 8.190 nan 0.000 0.439 61 D N 1.114 121.641 120.400 0.211 0.000 2.589 61 D HA 0.338 4.977 4.640 -0.000 0.000 0.268 61 D C 0.567 176.915 176.300 0.080 0.000 1.182 61 D CA -0.257 53.818 54.000 0.125 0.000 1.087 61 D CB 0.533 41.443 40.800 0.184 0.000 1.186 61 D HN 0.468 nan 8.370 nan 0.000 0.620 62 N N -0.910 117.824 118.700 0.057 0.000 2.409 62 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 62 N C 1.331 176.865 175.510 0.040 0.000 1.032 62 N CA 0.547 53.621 53.050 0.039 0.000 0.898 62 N CB -0.016 38.488 38.487 0.028 0.000 0.971 62 N HN 0.447 nan 8.380 nan 0.000 0.441 63 A N 0.712 123.563 122.820 0.053 0.000 2.206 63 A HA 0.260 4.580 4.320 -0.000 0.000 0.211 63 A C 1.673 179.277 177.584 0.033 0.000 1.158 63 A CA 0.966 53.027 52.037 0.041 0.000 0.761 63 A CB -0.283 18.747 19.000 0.048 0.000 0.801 63 A HN 0.345 nan 8.150 nan 0.000 0.473 64 G N -1.465 107.360 108.800 0.042 0.000 2.157 64 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.239 64 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.239 64 G C 0.151 175.055 174.900 0.007 0.000 0.982 64 G CA 0.338 45.452 45.100 0.024 0.000 0.650 64 G HN 0.767 nan 8.290 nan 0.000 0.527 65 Q N 1.555 121.363 119.800 0.014 0.000 2.323 65 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 65 Q C 0.376 176.298 176.000 -0.130 0.000 1.022 65 Q CA 0.098 55.838 55.803 -0.105 0.000 0.919 65 Q CB 0.195 28.847 28.738 -0.143 0.000 1.220 65 Q HN 0.564 nan 8.270 nan 0.000 0.427 66 E N 3.152 123.253 120.200 -0.166 0.000 2.343 66 E HA 0.254 4.603 4.350 -0.000 0.000 0.269 66 E C -0.912 175.540 176.600 -0.247 0.000 1.047 66 E CA -0.265 56.087 56.400 -0.079 0.000 0.874 66 E CB 0.757 30.423 29.700 -0.057 0.000 1.033 66 E HN 0.540 nan 8.360 nan 0.000 0.409 67 Y N 0.098 120.350 120.300 -0.079 0.000 2.633 67 Y HA 0.280 4.830 4.550 -0.001 0.000 0.339 67 Y C 0.123 175.869 175.900 -0.256 0.000 1.045 67 Y CA -1.036 56.991 58.100 -0.122 0.000 1.098 67 Y CB 1.410 39.812 38.460 -0.097 0.000 1.296 67 Y HN 0.305 nan 8.280 nan 0.000 0.494 68 E N 1.835 121.872 120.200 -0.272 0.000 2.113 68 E HA 0.296 4.646 4.350 -0.000 0.000 0.273 68 E C -1.673 174.568 176.600 -0.599 0.000 0.924 68 E CA -0.692 55.282 56.400 -0.709 0.000 0.764 68 E CB 1.832 30.484 29.700 -1.747 0.000 1.104 68 E HN 0.456 nan 8.360 nan 0.000 0.406 69 L N 4.862 125.822 121.223 -0.438 0.000 2.287 69 L HA 0.374 4.714 4.340 -0.000 0.000 0.287 69 L C -0.906 175.775 176.870 -0.315 0.000 1.022 69 L CA -0.314 54.328 54.840 -0.329 0.000 0.814 69 L CB 0.611 42.558 42.059 -0.187 0.000 1.217 69 L HN 0.146 nan 8.230 nan 0.000 0.420 70 K N 3.465 123.667 120.400 -0.330 0.000 2.316 70 K HA 0.683 5.003 4.320 -0.000 0.000 0.251 70 K C -1.019 175.684 176.600 0.171 0.000 0.934 70 K CA -0.636 55.593 56.287 -0.097 0.000 0.802 70 K CB 2.122 34.554 32.500 -0.113 0.000 1.171 70 K HN 0.588 nan 8.250 nan 0.000 0.426 71 S N 1.360 117.256 115.700 0.326 0.000 2.599 71 S HA 0.787 5.257 4.470 -0.000 0.000 0.287 71 S C -0.664 174.110 174.600 0.290 0.000 1.105 71 S CA -0.833 57.593 58.200 0.377 0.000 0.899 71 S CB 1.507 64.948 63.200 0.401 0.000 1.100 71 S HN 0.619 nan 8.310 nan 0.000 0.482 72 I N -0.418 120.263 120.570 0.185 0.000 3.004 72 I HA 0.638 4.808 4.170 -0.000 0.000 0.305 72 I C -1.392 174.798 176.117 0.122 0.000 1.312 72 I CA -0.956 60.344 61.300 -0.000 0.000 0.992 72 I CB 2.243 39.989 38.000 -0.423 0.000 1.282 72 I HN 0.496 nan 8.210 nan 0.000 0.449 73 N N 2.847 121.595 118.700 0.081 0.000 2.527 73 N HA 0.334 5.073 4.740 -0.000 0.000 0.236 73 N C 0.493 176.030 175.510 0.045 0.000 0.999 73 N CA -0.536 52.579 53.050 0.109 0.000 0.935 73 N CB 1.072 39.602 38.487 0.072 0.000 1.132 73 N HN 0.794 nan 8.380 nan 0.000 0.511 74 I N 2.465 123.068 120.570 0.055 0.000 2.623 74 I HA -0.242 3.927 4.170 -0.000 0.000 0.261 74 I C 1.135 177.269 176.117 0.029 0.000 1.204 74 I CA 1.387 62.703 61.300 0.026 0.000 1.444 74 I CB -0.041 37.991 38.000 0.055 0.000 1.094 74 I HN 0.629 nan 8.210 nan 0.000 0.451 75 D N -0.284 120.140 120.400 0.041 0.000 2.123 75 D HA -0.100 4.539 4.640 -0.000 0.000 0.200 75 D C 2.039 178.352 176.300 0.022 0.000 0.976 75 D CA 1.339 55.358 54.000 0.033 0.000 0.831 75 D CB 0.105 40.927 40.800 0.037 0.000 0.974 75 D HN 0.343 nan 8.370 nan 0.000 0.469 76 L N -0.256 120.978 121.223 0.019 0.000 2.292 76 L HA 0.074 4.414 4.340 -0.000 0.000 0.196 76 L C 1.658 178.529 176.870 0.001 0.000 1.246 76 L CA 0.320 55.167 54.840 0.012 0.000 0.864 76 L CB -1.015 41.053 42.059 0.015 0.000 1.044 76 L HN -0.086 nan 8.230 nan 0.000 0.504 77 T N -0.438 114.109 114.554 -0.012 0.000 2.754 77 T HA 0.103 4.453 4.350 -0.000 0.000 0.286 77 T C 0.563 175.228 174.700 -0.058 0.000 0.997 77 T CA -0.045 62.036 62.100 -0.031 0.000 0.982 77 T CB 0.623 69.464 68.868 -0.044 0.000 1.027 77 T HN 0.160 nan 8.240 nan 0.000 0.529 78 K N 0.175 120.539 120.400 -0.061 0.000 2.562 78 K HA 0.304 4.624 4.320 -0.000 0.000 0.201 78 K C 0.044 176.605 176.600 -0.066 0.000 1.131 78 K CA -0.116 56.135 56.287 -0.060 0.000 1.059 78 K CB 1.125 33.621 32.500 -0.007 0.000 0.913 78 K HN 0.694 nan 8.250 nan 0.000 0.563 79 G N 0.766 109.505 108.800 -0.102 0.000 2.753 79 G HA2 0.490 4.449 3.960 -0.000 0.000 0.295 79 G HA3 0.490 4.449 3.960 -0.000 0.000 0.295 79 G C -1.132 173.757 174.900 -0.019 0.000 1.437 79 G CA -0.610 44.485 45.100 -0.008 0.000 1.094 79 G HN -0.102 nan 8.290 nan 0.000 0.540 80 F N 1.668 121.711 119.950 0.155 0.000 2.484 80 F HA 0.401 4.928 4.527 -0.001 0.000 0.360 80 F C 1.363 177.267 175.800 0.173 0.000 1.101 80 F CA -0.017 58.111 58.000 0.214 0.000 1.251 80 F CB 1.081 40.319 39.000 0.396 0.000 1.132 80 F HN 0.275 nan 8.300 nan 0.000 0.570 81 S N 0.680 116.546 115.700 0.277 0.000 2.634 81 S HA 0.371 4.841 4.470 -0.000 0.000 0.261 81 S C 0.984 175.718 174.600 0.223 0.000 1.271 81 S CA 0.053 58.348 58.200 0.159 0.000 0.985 81 S CB 1.238 64.473 63.200 0.058 0.000 0.968 81 S HN 0.852 nan 8.310 nan 0.000 0.568 82 T N -1.441 113.190 114.554 0.128 0.000 3.431 82 T HA 0.304 4.654 4.350 -0.000 0.000 0.207 82 T C -0.550 174.292 174.700 0.236 0.000 0.979 82 T CA -0.055 62.203 62.100 0.263 0.000 1.141 82 T CB -0.173 68.855 68.868 0.266 0.000 1.278 82 T HN 0.608 nan 8.240 nan 0.000 0.334 83 H N 0.035 119.071 119.070 -0.057 0.000 3.087 83 H HA 0.455 5.011 4.556 -0.001 0.000 0.348 83 H C 0.122 175.305 175.328 -0.242 0.000 1.092 83 H CA -0.790 55.197 56.048 -0.101 0.000 1.285 83 H CB 1.031 30.791 29.762 -0.002 0.000 1.875 83 H HN 0.332 nan 8.280 nan 0.000 0.512 84 H N 3.083 121.902 119.070 -0.418 0.000 2.491 84 H HA -0.009 4.547 4.556 -0.000 0.000 0.290 84 H C 0.180 175.078 175.328 -0.717 0.000 1.050 84 H CA 0.998 56.718 56.048 -0.547 0.000 1.309 84 H CB 0.497 29.902 29.762 -0.596 0.000 1.392 84 H HN 0.513 nan 8.280 nan 0.000 0.554 85 H N -0.195 118.563 119.070 -0.520 0.000 2.505 85 H HA 0.101 4.656 4.556 -0.001 0.000 0.260 85 H C 0.196 175.422 175.328 -0.170 0.000 1.232 85 H CA -0.534 55.339 56.048 -0.292 0.000 0.991 85 H CB -0.192 29.423 29.762 -0.246 0.000 1.729 85 H HN 0.148 nan 8.280 nan 0.000 0.561 86 M N 2.955 122.517 119.600 -0.064 0.000 2.235 86 M HA -0.038 4.441 4.480 -0.000 0.000 0.336 86 M C -0.048 176.282 176.300 0.049 0.000 1.146 86 M CA 0.613 55.902 55.300 -0.018 0.000 1.018 86 M CB -0.012 32.485 32.600 -0.172 0.000 1.694 86 M HN 0.607 nan 8.290 nan 0.000 0.451 87 N N 2.820 121.455 118.700 -0.109 0.000 3.185 87 N HA 0.486 5.226 4.740 -0.000 0.000 0.238 87 N C -2.949 172.228 175.510 -0.556 0.000 1.451 87 N CA -1.385 51.381 53.050 -0.473 0.000 0.888 87 N CB 0.491 38.755 38.487 -0.371 0.000 1.413 87 N HN 0.183 nan 8.380 nan 0.000 0.511 88 P HA -0.154 nan 4.420 nan 0.000 0.217 88 P C 1.045 178.139 177.300 -0.344 0.000 1.148 88 P CA 0.955 63.734 63.100 -0.535 0.000 0.834 88 P CB 0.287 31.587 31.700 -0.667 0.000 0.783 89 V N -0.675 119.030 119.914 -0.348 0.000 2.379 89 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 89 V C 2.277 178.233 176.094 -0.229 0.000 1.044 89 V CA 1.369 63.532 62.300 -0.229 0.000 1.036 89 V CB -0.897 30.818 31.823 -0.180 0.000 0.664 89 V HN 0.041 nan 8.190 nan 0.000 0.453 90 I N -0.074 120.337 120.570 -0.265 0.000 2.179 90 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 90 I C 2.403 178.194 176.117 -0.542 0.000 1.088 90 I CA 1.861 62.929 61.300 -0.387 0.000 1.357 90 I CB -0.898 36.908 38.000 -0.323 0.000 1.051 90 I HN 0.253 nan 8.210 nan 0.000 0.409 91 I N 1.042 121.389 120.570 -0.372 0.000 2.335 91 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 91 I C 2.724 178.704 176.117 -0.230 0.000 1.129 91 I CA 1.290 62.441 61.300 -0.249 0.000 1.402 91 I CB -0.408 37.560 38.000 -0.052 0.000 1.069 91 I HN 0.145 nan 8.210 nan 0.000 0.424 92 A N 0.796 123.503 122.820 -0.190 0.000 1.898 92 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 92 A C 2.315 179.843 177.584 -0.093 0.000 1.181 92 A CA 1.545 53.507 52.037 -0.126 0.000 0.620 92 A CB -0.409 18.524 19.000 -0.110 0.000 0.819 92 A HN 0.286 nan 8.150 nan 0.000 0.442 93 K N -1.286 119.044 120.400 -0.116 0.000 2.032 93 K HA -0.181 4.138 4.320 -0.000 0.000 0.209 93 K C 1.935 178.610 176.600 0.126 0.000 1.048 93 K CA 1.867 58.133 56.287 -0.036 0.000 0.927 93 K CB -0.390 32.053 32.500 -0.095 0.000 0.712 93 K HN 0.552 nan 8.250 nan 0.000 0.441 94 Y N 1.164 121.429 120.300 -0.058 0.000 2.145 94 Y HA -0.151 4.398 4.550 -0.001 0.000 0.286 94 Y C 2.086 177.954 175.900 -0.053 0.000 1.145 94 Y CA 1.099 59.216 58.100 0.028 0.000 1.148 94 Y CB -0.627 37.830 38.460 -0.005 0.000 0.981 94 Y HN 0.061 nan 8.280 nan 0.000 0.507 95 R N 0.062 120.493 120.500 -0.115 0.000 2.200 95 R HA -0.174 4.165 4.340 -0.000 0.000 0.234 95 R C 1.797 178.143 176.300 0.077 0.000 1.127 95 R CA 1.052 57.117 56.100 -0.058 0.000 0.989 95 R CB -0.287 29.968 30.300 -0.075 0.000 0.869 95 R HN 0.427 nan 8.270 nan 0.000 0.459 96 Q N 0.484 120.326 119.800 0.070 0.000 2.230 96 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 96 Q C 1.283 177.316 176.000 0.055 0.000 0.963 96 Q CA 0.980 56.814 55.803 0.052 0.000 0.866 96 Q CB -0.008 28.745 28.738 0.026 0.000 0.931 96 Q HN 0.319 nan 8.270 nan 0.000 0.452 97 V N -2.497 117.481 119.914 0.108 0.000 3.040 97 V HA 0.659 4.779 4.120 -0.000 0.000 0.312 97 V C -2.796 173.423 176.094 0.208 0.000 1.115 97 V CA -2.761 59.575 62.300 0.060 0.000 0.998 97 V CB 2.330 34.129 31.823 -0.039 0.000 1.042 97 V HN -0.154 nan 8.190 nan 0.000 0.433 98 P HA 0.333 nan 4.420 nan 0.000 0.277 98 P C -1.698 175.873 177.300 0.452 0.000 1.240 98 P CA -0.030 63.243 63.100 0.288 0.000 0.798 98 P CB 0.838 32.639 31.700 0.169 0.000 0.979 99 W N 1.421 122.821 121.300 0.166 0.000 2.551 99 W HA 0.394 5.054 4.660 -0.000 0.000 0.330 99 W C -0.130 176.402 176.519 0.022 0.000 1.063 99 W CA -0.472 56.888 57.345 0.025 0.000 1.222 99 W CB 0.899 30.343 29.460 -0.025 0.000 1.349 99 W HN 0.116 nan 8.180 nan 0.000 0.536 100 I N 3.572 124.132 120.570 -0.016 0.000 2.359 100 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 100 I C -0.892 175.033 176.117 -0.320 0.000 0.987 100 I CA -1.319 59.952 61.300 -0.050 0.000 1.225 100 I CB 0.478 38.395 38.000 -0.138 0.000 1.366 100 I HN 0.178 nan 8.210 nan 0.000 0.466 101 F N 4.758 124.713 119.950 0.008 0.000 2.375 101 F HA 0.541 5.068 4.527 -0.000 0.000 0.361 101 F C 0.556 176.397 175.800 0.068 0.000 1.117 101 F CA -0.640 57.298 58.000 -0.103 0.000 1.037 101 F CB 1.589 40.378 39.000 -0.352 0.000 1.192 101 F HN 0.489 nan 8.300 nan 0.000 0.452 102 A N 5.723 128.653 122.820 0.183 0.000 2.252 102 A HA 0.697 5.017 4.320 -0.000 0.000 0.309 102 A C -0.407 177.236 177.584 0.099 0.000 1.285 102 A CA -0.457 51.584 52.037 0.006 0.000 0.900 102 A CB -0.021 18.830 19.000 -0.249 0.000 1.157 102 A HN 0.758 nan 8.150 nan 0.000 0.536 103 I N 3.647 124.257 120.570 0.067 0.000 2.330 103 I HA 0.246 4.416 4.170 -0.000 0.000 0.286 103 I C -0.981 175.120 176.117 -0.026 0.000 1.025 103 I CA -0.307 61.063 61.300 0.118 0.000 1.197 103 I CB 0.404 38.559 38.000 0.258 0.000 1.358 103 I HN 0.581 nan 8.210 nan 0.000 0.467 104 Y N 4.984 125.360 120.300 0.126 0.000 2.352 104 Y HA 0.502 5.052 4.550 -0.000 0.000 0.326 104 Y C 0.543 176.485 175.900 0.070 0.000 1.166 104 Y CA -0.805 57.349 58.100 0.090 0.000 1.182 104 Y CB 1.151 39.651 38.460 0.067 0.000 1.216 104 Y HN 0.425 nan 8.280 nan 0.000 0.474 105 R N 1.744 122.394 120.500 0.249 0.000 2.513 105 R HA 0.495 4.835 4.340 -0.000 0.000 0.283 105 R C 0.157 176.530 176.300 0.122 0.000 1.535 105 R CA 0.455 56.645 56.100 0.149 0.000 1.315 105 R CB -0.051 30.320 30.300 0.118 0.000 1.163 105 R HN 0.981 nan 8.270 nan 0.000 0.573 106 G N 3.156 112.013 108.800 0.096 0.000 2.520 106 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 106 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 106 G C 0.470 175.385 174.900 0.025 0.000 1.161 106 G CA 0.059 45.190 45.100 0.052 0.000 0.946 106 G HN 0.637 nan 8.290 nan 0.000 0.565 107 I N -0.193 120.384 120.570 0.013 0.000 3.812 107 I HA 0.688 4.857 4.170 -0.000 0.000 0.320 107 I C 0.883 177.012 176.117 0.020 0.000 1.276 107 I CA 0.746 62.030 61.300 -0.026 0.000 1.164 107 I CB -0.099 37.892 38.000 -0.016 0.000 1.009 107 I HN 1.093 nan 8.210 nan 0.000 0.431 108 A N 1.673 124.554 122.820 0.102 0.000 2.355 108 A HA 0.744 5.064 4.320 -0.000 0.000 0.317 108 A C -0.201 177.561 177.584 0.296 0.000 1.094 108 A CA -0.715 51.422 52.037 0.166 0.000 0.764 108 A CB 0.746 19.811 19.000 0.109 0.000 1.230 108 A HN 0.267 nan 8.150 nan 0.000 0.448 109 I N 0.440 121.191 120.570 0.303 0.000 2.892 109 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 109 I C 1.099 177.339 176.117 0.204 0.000 1.205 109 I CA 0.536 61.949 61.300 0.188 0.000 1.409 109 I CB 0.219 38.189 38.000 -0.049 0.000 1.367 109 I HN 0.933 nan 8.210 nan 0.000 0.597 110 E N 2.320 122.631 120.200 0.184 0.000 2.406 110 E HA 0.560 4.910 4.350 -0.000 0.000 0.204 110 E C -0.046 176.687 176.600 0.222 0.000 0.820 110 E CA 0.305 56.825 56.400 0.199 0.000 1.136 110 E CB 0.714 30.505 29.700 0.151 0.000 1.129 110 E HN 0.856 nan 8.360 nan 0.000 0.530 111 A N 0.593 123.543 122.820 0.216 0.000 2.604 111 A HA 0.634 4.954 4.320 -0.000 0.000 0.295 111 A C -1.595 176.061 177.584 0.120 0.000 1.067 111 A CA -0.718 51.418 52.037 0.165 0.000 0.683 111 A CB 1.120 20.208 19.000 0.147 0.000 1.281 111 A HN 0.182 nan 8.150 nan 0.000 0.407 112 I N 0.943 121.489 120.570 -0.040 0.000 2.499 112 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 112 I C -1.451 174.529 176.117 -0.228 0.000 1.048 112 I CA -0.398 60.885 61.300 -0.028 0.000 1.062 112 I CB 1.830 39.822 38.000 -0.014 0.000 1.238 112 I HN 0.702 nan 8.210 nan 0.000 0.426 113 Y N 3.938 124.318 120.300 0.133 0.000 2.598 113 Y HA 0.669 5.218 4.550 -0.001 0.000 0.340 113 Y C -0.080 175.933 175.900 0.189 0.000 1.038 113 Y CA -0.860 57.318 58.100 0.130 0.000 1.100 113 Y CB 2.125 40.641 38.460 0.093 0.000 1.281 113 Y HN 0.448 nan 8.280 nan 0.000 0.488 114 R N 2.202 122.907 120.500 0.342 0.000 2.575 114 R HA 0.617 4.956 4.340 -0.000 0.000 0.293 114 R C -2.255 174.225 176.300 0.299 0.000 0.983 114 R CA -0.506 55.783 56.100 0.316 0.000 0.887 114 R CB 1.092 31.524 30.300 0.219 0.000 1.184 114 R HN 0.646 nan 8.270 nan 0.000 0.445 115 L N 3.281 124.720 121.223 0.360 0.000 2.346 115 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 115 L C -0.304 176.713 176.870 0.246 0.000 1.007 115 L CA -0.960 54.033 54.840 0.254 0.000 0.818 115 L CB 1.979 44.180 42.059 0.236 0.000 1.284 115 L HN 0.703 nan 8.230 nan 0.000 0.424 116 E N 2.719 123.018 120.200 0.165 0.000 2.248 116 E HA 0.310 4.659 4.350 -0.000 0.000 0.272 116 E C -1.770 174.917 176.600 0.145 0.000 1.008 116 E CA -2.134 54.357 56.400 0.151 0.000 0.856 116 E CB 1.023 30.787 29.700 0.107 0.000 1.120 116 E HN 0.251 nan 8.360 nan 0.000 0.397 117 P HA -0.256 nan 4.420 nan 0.000 0.218 117 P C 1.232 178.627 177.300 0.159 0.000 1.154 117 P CA 1.905 65.141 63.100 0.226 0.000 0.872 117 P CB 0.320 32.142 31.700 0.205 0.000 0.790 118 K N -0.073 120.390 120.400 0.105 0.000 2.160 118 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 118 K C 1.512 178.126 176.600 0.023 0.000 1.047 118 K CA 1.698 58.024 56.287 0.064 0.000 0.930 118 K CB -1.000 31.529 32.500 0.050 0.000 0.720 118 K HN 0.122 nan 8.250 nan 0.000 0.450 119 D N -0.450 119.961 120.400 0.019 0.000 2.277 119 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 119 D C 1.196 177.477 176.300 -0.032 0.000 0.962 119 D CA 0.822 54.810 54.000 -0.019 0.000 0.865 119 D CB 0.297 41.105 40.800 0.012 0.000 0.939 119 D HN 0.268 nan 8.370 nan 0.000 0.510 120 L N 0.194 121.327 121.223 -0.149 0.000 2.693 120 L HA 0.093 4.432 4.340 -0.000 0.000 0.235 120 L C 1.951 178.393 176.870 -0.714 0.000 1.127 120 L CA -0.048 54.493 54.840 -0.498 0.000 0.914 120 L CB 0.473 42.028 42.059 -0.841 0.000 1.193 120 L HN -0.208 nan 8.230 nan 0.000 0.502 121 E N 1.116 121.173 120.200 -0.238 0.000 2.114 121 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 121 E C 1.892 178.392 176.600 -0.166 0.000 1.008 121 E CA 1.927 58.291 56.400 -0.059 0.000 0.810 121 E CB -0.205 29.515 29.700 0.034 0.000 0.739 121 E HN 0.381 nan 8.360 nan 0.000 0.456 122 F N -0.512 119.230 119.950 -0.347 0.000 2.120 122 F HA -0.239 4.288 4.527 -0.001 0.000 0.300 122 F C 1.689 177.080 175.800 -0.682 0.000 1.095 122 F CA 1.720 59.452 58.000 -0.446 0.000 1.249 122 F CB -0.456 38.269 39.000 -0.458 0.000 0.995 122 F HN 0.121 nan 8.300 nan 0.000 0.480 123 Y N -1.585 118.206 120.300 -0.849 0.000 2.337 123 Y HA -0.159 4.391 4.550 -0.000 0.000 0.293 123 Y C 2.177 177.210 175.900 -1.446 0.000 1.123 123 Y CA 1.322 58.585 58.100 -1.395 0.000 1.201 123 Y CB -0.826 36.669 38.460 -1.608 0.000 1.011 123 Y HN 0.043 nan 8.280 nan 0.000 0.545 124 Y N 0.235 120.208 120.300 -0.546 0.000 2.114 124 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 124 Y C 2.222 178.060 175.900 -0.103 0.000 1.143 124 Y CA 0.861 58.875 58.100 -0.144 0.000 1.135 124 Y CB -1.105 37.376 38.460 0.034 0.000 0.980 124 Y HN 0.098 nan 8.280 nan 0.000 0.499 125 D N 0.230 120.615 120.400 -0.025 0.000 2.106 125 D HA -0.205 4.435 4.640 -0.000 0.000 0.191 125 D C 2.142 178.387 176.300 -0.091 0.000 0.997 125 D CA 1.521 55.497 54.000 -0.041 0.000 0.834 125 D CB -0.371 40.370 40.800 -0.097 0.000 0.956 125 D HN 0.273 nan 8.370 nan 0.000 0.448 126 K N -0.108 120.098 120.400 -0.324 0.000 2.074 126 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 126 K C 2.181 178.785 176.600 0.006 0.000 1.048 126 K CA 1.250 57.356 56.287 -0.301 0.000 0.926 126 K CB -0.069 32.052 32.500 -0.632 0.000 0.713 126 K HN 0.173 nan 8.250 nan 0.000 0.444 127 W N 1.180 122.492 121.300 0.020 0.000 2.378 127 W HA -0.082 4.578 4.660 -0.000 0.000 0.313 127 W C 2.096 178.684 176.519 0.114 0.000 1.197 127 W CA 0.712 58.110 57.345 0.089 0.000 1.304 127 W CB -1.138 28.405 29.460 0.138 0.000 1.148 127 W HN 0.306 nan 8.180 nan 0.000 0.494 128 E N 0.383 120.790 120.200 0.346 0.000 2.065 128 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 128 E C 2.274 179.075 176.600 0.335 0.000 1.016 128 E CA 2.079 58.625 56.400 0.244 0.000 0.818 128 E CB -0.111 29.711 29.700 0.203 0.000 0.749 128 E HN 0.053 nan 8.360 nan 0.000 0.453 129 R N 0.288 120.955 120.500 0.278 0.000 2.091 129 R HA -0.138 4.201 4.340 -0.000 0.000 0.238 129 R C 2.429 178.887 176.300 0.263 0.000 1.136 129 R CA 1.778 58.038 56.100 0.267 0.000 0.959 129 R CB -0.108 30.269 30.300 0.128 0.000 0.856 129 R HN 0.023 nan 8.270 nan 0.000 0.437 130 K N -0.762 119.772 120.400 0.224 0.000 2.097 130 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 130 K C 1.828 178.523 176.600 0.157 0.000 1.050 130 K CA 1.372 57.766 56.287 0.178 0.000 0.938 130 K CB -0.197 32.416 32.500 0.187 0.000 0.718 130 K HN 0.250 nan 8.250 nan 0.000 0.442 131 W N 0.689 121.980 121.300 -0.015 0.000 2.342 131 W HA -0.263 4.396 4.660 -0.001 0.000 0.297 131 W C 1.247 177.633 176.519 -0.222 0.000 1.213 131 W CA 1.677 58.923 57.345 -0.166 0.000 1.251 131 W CB -0.155 29.108 29.460 -0.328 0.000 1.136 131 W HN 0.100 nan 8.180 nan 0.000 0.526 132 Y N 0.142 120.556 120.300 0.189 0.000 2.163 132 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 132 Y C 3.017 178.910 175.900 -0.011 0.000 1.112 132 Y CA 2.002 60.117 58.100 0.026 0.000 1.104 132 Y CB -1.444 37.097 38.460 0.134 0.000 1.016 132 Y HN -0.047 nan 8.280 nan 0.000 0.497 133 S N -0.430 115.395 115.700 0.208 0.000 2.559 133 S HA -0.180 4.290 4.470 -0.000 0.000 0.250 133 S C 0.679 175.308 174.600 0.047 0.000 0.977 133 S CA 1.692 59.959 58.200 0.113 0.000 0.958 133 S CB -0.529 62.728 63.200 0.095 0.000 0.751 133 S HN 0.366 nan 8.310 nan 0.000 0.534 134 D N 0.934 121.328 120.400 -0.010 0.000 2.368 134 D HA 0.371 5.011 4.640 -0.000 0.000 0.218 134 D C 0.915 177.151 176.300 -0.107 0.000 1.112 134 D CA 0.631 54.590 54.000 -0.068 0.000 0.834 134 D CB 0.279 41.012 40.800 -0.112 0.000 0.953 134 D HN 0.509 nan 8.370 nan 0.000 0.505 135 G N 1.859 110.633 108.800 -0.043 0.000 2.353 135 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.294 135 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.294 135 G C -0.310 174.530 174.900 -0.100 0.000 1.077 135 G CA -0.117 44.986 45.100 0.005 0.000 1.098 135 G HN 0.443 nan 8.290 nan 0.000 0.511 136 H N -1.951 116.703 119.070 -0.693 0.000 2.672 136 H HA -0.141 4.414 4.556 -0.001 0.000 0.325 136 H C 0.869 175.477 175.328 -1.199 0.000 1.158 136 H CA 1.614 56.769 56.048 -1.489 0.000 1.134 136 H CB -0.631 28.694 29.762 -0.727 0.000 1.553 136 H HN 0.897 nan 8.280 nan 0.000 0.419 137 K N 1.564 121.332 120.400 -1.054 0.000 2.244 137 K HA 0.321 4.640 4.320 -0.000 0.000 0.260 137 K C -0.917 175.430 176.600 -0.421 0.000 0.951 137 K CA -0.797 55.175 56.287 -0.526 0.000 0.826 137 K CB 1.202 33.536 32.500 -0.276 0.000 1.108 137 K HN 0.091 nan 8.250 nan 0.000 0.433 138 D N 4.086 124.458 120.400 -0.047 0.000 2.363 138 D HA 0.132 4.771 4.640 -0.000 0.000 0.263 138 D C 0.122 176.471 176.300 0.082 0.000 1.258 138 D CA 0.178 54.286 54.000 0.180 0.000 0.907 138 D CB 0.195 41.125 40.800 0.217 0.000 1.107 138 D HN 0.393 nan 8.370 nan 0.000 0.495 139 I N 2.417 123.038 120.570 0.085 0.000 2.662 139 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 139 I C 0.876 176.959 176.117 -0.056 0.000 1.161 139 I CA -0.160 61.136 61.300 -0.005 0.000 1.415 139 I CB 0.092 38.063 38.000 -0.048 0.000 1.385 139 I HN 0.283 nan 8.210 nan 0.000 0.552 140 N N 6.687 125.365 118.700 -0.037 0.000 2.400 140 N HA -0.075 4.665 4.740 -0.000 0.000 0.267 140 N C 0.343 175.808 175.510 -0.074 0.000 1.208 140 N CA 0.220 53.248 53.050 -0.035 0.000 0.951 140 N CB -0.139 38.357 38.487 0.015 0.000 1.227 140 N HN 0.543 nan 8.380 nan 0.000 0.488 141 N N 2.363 120.950 118.700 -0.187 0.000 2.678 141 N HA -0.151 4.589 4.740 -0.000 0.000 0.268 141 N C -2.392 173.012 175.510 -0.176 0.000 1.010 141 N CA 0.118 52.991 53.050 -0.295 0.000 0.784 141 N CB -0.190 37.962 38.487 -0.559 0.000 0.905 141 N HN 0.478 nan 8.380 nan 0.000 0.552 142 P HA 0.073 nan 4.420 nan 0.000 0.269 142 P C -0.565 176.727 177.300 -0.012 0.000 1.215 142 P CA 0.349 63.376 63.100 -0.122 0.000 0.780 142 P CB 0.816 32.320 31.700 -0.326 0.000 0.898 143 K N 1.600 122.066 120.400 0.111 0.000 2.306 143 K HA 0.649 4.968 4.320 -0.000 0.000 0.236 143 K C -0.204 176.461 176.600 0.108 0.000 1.013 143 K CA -1.001 55.369 56.287 0.139 0.000 0.857 143 K CB 1.506 34.074 32.500 0.114 0.000 1.214 143 K HN 0.395 nan 8.250 nan 0.000 0.449 144 I N 3.121 123.742 120.570 0.086 0.000 2.382 144 I HA 0.236 4.406 4.170 -0.000 0.000 0.286 144 I C -2.205 173.968 176.117 0.093 0.000 1.002 144 I CA -2.567 58.638 61.300 -0.159 0.000 1.135 144 I CB 1.687 39.521 38.000 -0.278 0.000 1.288 144 I HN 0.294 nan 8.210 nan 0.000 0.448 145 P HA -0.001 nan 4.420 nan 0.000 0.264 145 P C 1.056 178.469 177.300 0.188 0.000 1.193 145 P CA 0.001 63.185 63.100 0.139 0.000 0.763 145 P CB 1.427 33.218 31.700 0.151 0.000 0.810 146 V N 3.505 123.532 119.914 0.189 0.000 2.453 146 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 146 V C 2.236 178.378 176.094 0.079 0.000 1.068 146 V CA 2.090 64.526 62.300 0.227 0.000 1.070 146 V CB -1.248 30.651 31.823 0.127 0.000 0.664 146 V HN 0.496 nan 8.190 nan 0.000 0.461 147 K N -0.499 119.940 120.400 0.066 0.000 2.103 147 K HA -0.173 4.146 4.320 -0.000 0.000 0.207 147 K C 1.957 178.554 176.600 -0.005 0.000 1.048 147 K CA 1.586 57.881 56.287 0.013 0.000 0.930 147 K CB -0.738 31.785 32.500 0.038 0.000 0.716 147 K HN 0.607 nan 8.250 nan 0.000 0.444 148 Y N 0.858 121.137 120.300 -0.034 0.000 2.109 148 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 148 Y C 2.085 177.922 175.900 -0.104 0.000 1.131 148 Y CA 1.681 59.792 58.100 0.017 0.000 1.121 148 Y CB -0.426 38.073 38.460 0.065 0.000 0.987 148 Y HN -0.081 nan 8.280 nan 0.000 0.495 149 V N -0.242 119.609 119.914 -0.105 0.000 2.568 149 V HA -0.308 3.811 4.120 -0.000 0.000 0.253 149 V C 1.827 177.590 176.094 -0.552 0.000 1.072 149 V CA 2.309 64.349 62.300 -0.435 0.000 1.084 149 V CB -0.645 30.673 31.823 -0.841 0.000 0.676 149 V HN 0.574 nan 8.190 nan 0.000 0.469 150 M N -0.249 119.021 119.600 -0.550 0.000 2.193 150 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 150 M C 2.302 178.333 176.300 -0.448 0.000 1.071 150 M CA 2.016 56.881 55.300 -0.726 0.000 1.140 150 M CB -0.403 31.907 32.600 -0.483 0.000 1.369 150 M HN 0.348 nan 8.290 nan 0.000 0.423 151 E N -0.400 119.547 120.200 -0.421 0.000 2.106 151 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 151 E C 1.574 177.764 176.600 -0.682 0.000 0.984 151 E CA 0.860 56.940 56.400 -0.533 0.000 0.806 151 E CB 0.068 29.365 29.700 -0.671 0.000 0.750 151 E HN 0.594 nan 8.360 nan 0.000 0.458 152 H N -1.315 117.490 119.070 -0.443 0.000 2.705 152 H HA 0.233 4.789 4.556 -0.001 0.000 0.269 152 H C 0.734 175.930 175.328 -0.221 0.000 0.998 152 H CA 0.362 56.175 56.048 -0.391 0.000 1.193 152 H CB 0.820 30.193 29.762 -0.649 0.000 1.485 152 H HN -0.004 nan 8.280 nan 0.000 0.521 153 G N 0.440 109.179 108.800 -0.101 0.000 2.417 153 G HA2 0.291 4.251 3.960 -0.000 0.000 0.334 153 G HA3 0.291 4.251 3.960 -0.000 0.000 0.334 153 G C -0.418 174.600 174.900 0.196 0.000 1.150 153 G CA -0.353 44.779 45.100 0.053 0.000 0.923 153 G HN -0.027 nan 8.290 nan 0.000 0.485 154 T N 1.122 115.795 114.554 0.198 0.000 2.737 154 T HA 0.183 4.533 4.350 -0.000 0.000 0.296 154 T C 0.557 175.353 174.700 0.159 0.000 0.922 154 T CA -0.009 62.187 62.100 0.160 0.000 1.079 154 T CB 0.635 69.565 68.868 0.104 0.000 0.892 154 T HN 0.492 nan 8.240 nan 0.000 0.514 155 K N 4.299 124.742 120.400 0.072 0.000 2.378 155 K HA 0.161 4.481 4.320 -0.000 0.000 0.288 155 K C 1.317 177.809 176.600 -0.180 0.000 1.057 155 K CA -0.133 55.974 56.287 -0.299 0.000 0.971 155 K CB 0.007 32.324 32.500 -0.305 0.000 0.975 155 K HN 0.699 nan 8.250 nan 0.000 0.475 156 I N 1.743 122.211 120.570 -0.170 0.000 3.645 156 I HA 0.226 4.396 4.170 -0.000 0.000 0.300 156 I C -0.154 175.961 176.117 -0.002 0.000 1.260 156 I CA -0.299 60.967 61.300 -0.058 0.000 1.365 156 I CB 0.078 38.064 38.000 -0.024 0.000 1.077 156 I HN 0.524 nan 8.210 nan 0.000 0.439 157 Y N 0.000 120.166 120.300 -0.224 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 157 Y CA 0.000 57.996 58.100 -0.173 0.000 1.940 157 Y CB 0.000 38.380 38.460 -0.134 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758