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 2p6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE METGSFTVKT ERRLQVLDVT GKVEEWLSTV GGVNGLLVVY VPHTTAAVAV DATA SEQUENCE NEAEPRLMED IVEFIRELTK PGGPWKHNLV DVNAHAHLGN TIIGDSRVIP DATA SEQUENCE VVGGRLSLGT WQRILFVEMD GPRERTVNLL YLGE 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 0.000 176.405 176.300 0.174 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 E N 0.812 121.192 120.200 0.299 0.000 2.235 2 E HA 0.822 5.172 4.350 0.001 0.000 0.265 2 E C -1.220 175.720 176.600 0.567 0.000 0.940 2 E CA -0.656 55.973 56.400 0.381 0.000 0.819 2 E CB 2.492 32.384 29.700 0.320 0.000 1.206 2 E HN 0.728 nan 8.360 nan 0.000 0.409 3 T N -0.221 114.686 114.554 0.588 0.000 2.993 3 T HA 0.685 5.035 4.350 0.001 0.000 0.312 3 T C -0.764 174.129 174.700 0.321 0.000 1.115 3 T CA -0.505 61.819 62.100 0.372 0.000 1.027 3 T CB 1.629 70.615 68.868 0.196 0.000 1.116 3 T HN 0.613 nan 8.240 nan 0.000 0.464 4 G N 1.212 109.895 108.800 -0.195 0.000 2.600 4 G HA2 0.763 4.724 3.960 0.001 0.000 0.293 4 G HA3 0.763 4.724 3.960 0.001 0.000 0.293 4 G C -1.283 173.298 174.900 -0.532 0.000 1.408 4 G CA -0.100 44.777 45.100 -0.372 0.000 0.782 4 G HN 1.254 nan 8.290 nan 0.000 0.482 5 S N -1.581 113.901 115.700 -0.362 0.000 2.595 5 S HA 0.835 5.305 4.470 0.001 0.000 0.270 5 S C -1.373 173.174 174.600 -0.087 0.000 1.145 5 S CA -0.694 57.302 58.200 -0.339 0.000 0.825 5 S CB 1.481 64.503 63.200 -0.296 0.000 1.107 5 S HN 2.154 nan 8.310 nan 0.000 0.461 6 F N -1.105 118.754 119.950 -0.152 0.000 2.654 6 F HA 0.840 5.368 4.527 0.001 0.000 0.308 6 F C -0.415 175.331 175.800 -0.090 0.000 1.108 6 F CA -0.472 57.474 58.000 -0.089 0.000 0.957 6 F CB 1.012 39.976 39.000 -0.060 0.000 1.309 6 F HN 0.848 nan 8.300 nan 0.000 0.446 7 T N -0.256 114.408 114.554 0.184 0.000 2.918 7 T HA 0.776 5.126 4.350 0.001 0.000 0.283 7 T C -0.973 173.785 174.700 0.097 0.000 1.001 7 T CA -0.743 61.389 62.100 0.052 0.000 1.041 7 T CB 1.651 70.531 68.868 0.020 0.000 1.028 7 T HN 0.752 nan 8.240 nan 0.000 0.511 8 V N 2.504 122.362 119.914 -0.094 0.000 2.447 8 V HA 0.422 4.542 4.120 0.001 0.000 0.292 8 V C -0.051 175.892 176.094 -0.253 0.000 1.021 8 V CA -0.965 61.211 62.300 -0.207 0.000 0.850 8 V CB 1.661 33.158 31.823 -0.543 0.000 1.005 8 V HN 0.940 nan 8.190 nan 0.000 0.426 9 K N 3.954 124.266 120.400 -0.147 0.000 2.284 9 K HA 0.383 4.704 4.320 0.001 0.000 0.287 9 K C 0.229 176.762 176.600 -0.111 0.000 1.081 9 K CA -0.124 56.096 56.287 -0.113 0.000 0.910 9 K CB 1.127 33.590 32.500 -0.062 0.000 1.088 9 K HN 0.869 nan 8.250 nan 0.000 0.478 10 T N 0.816 115.304 114.554 -0.110 0.000 2.922 10 T HA 0.293 4.644 4.350 0.001 0.000 0.285 10 T C 0.640 175.326 174.700 -0.024 0.000 1.005 10 T CA -0.563 61.503 62.100 -0.057 0.000 1.061 10 T CB 1.354 70.207 68.868 -0.024 0.000 1.007 10 T HN 0.579 nan 8.240 nan 0.000 0.502 11 E N 0.116 120.315 120.200 -0.002 0.000 2.413 11 E HA 0.233 4.584 4.350 0.001 0.000 0.203 11 E C 0.784 177.392 176.600 0.013 0.000 0.957 11 E CA -0.279 56.123 56.400 0.003 0.000 0.950 11 E CB 0.543 30.246 29.700 0.004 0.000 0.957 11 E HN 0.320 nan 8.360 nan 0.000 0.497 12 R N 0.364 120.879 120.500 0.024 0.000 2.892 12 R HA 0.395 4.736 4.340 0.001 0.000 0.265 12 R C 0.707 177.032 176.300 0.042 0.000 1.025 12 R CA -0.587 55.531 56.100 0.031 0.000 0.982 12 R CB 1.288 31.608 30.300 0.034 0.000 1.185 12 R HN -0.061 nan 8.270 nan 0.000 0.484 13 R N 0.357 120.884 120.500 0.044 0.000 2.080 13 R HA -0.078 4.263 4.340 0.001 0.000 0.236 13 R C -0.099 176.252 176.300 0.085 0.000 1.137 13 R CA 1.599 57.737 56.100 0.064 0.000 0.943 13 R CB -0.013 30.322 30.300 0.058 0.000 0.846 13 R HN 0.229 nan 8.270 nan 0.000 0.431 14 L N 0.698 121.965 121.223 0.073 0.000 2.333 14 L HA 0.422 4.763 4.340 0.001 0.000 0.280 14 L C -0.790 176.125 176.870 0.075 0.000 1.004 14 L CA -0.038 54.851 54.840 0.082 0.000 0.820 14 L CB 1.839 43.942 42.059 0.074 0.000 1.247 14 L HN 0.180 nan 8.230 nan 0.000 0.416 15 Q N 2.337 122.192 119.800 0.092 0.000 2.438 15 Q HA 0.608 4.949 4.340 0.001 0.000 0.272 15 Q C -2.170 173.906 176.000 0.126 0.000 0.994 15 Q CA -0.584 55.276 55.803 0.095 0.000 0.887 15 Q CB 2.512 31.302 28.738 0.086 0.000 1.432 15 Q HN 0.376 nan 8.270 nan 0.000 0.392 16 V N 4.672 124.653 119.914 0.112 0.000 2.398 16 V HA 0.553 4.673 4.120 0.001 0.000 0.286 16 V C -0.421 175.753 176.094 0.133 0.000 1.026 16 V CA -0.504 61.873 62.300 0.128 0.000 0.868 16 V CB 1.410 33.291 31.823 0.096 0.000 0.982 16 V HN 0.679 nan 8.190 nan 0.000 0.443 17 L N 3.384 124.717 121.223 0.183 0.000 2.386 17 L HA 0.564 4.904 4.340 0.001 0.000 0.271 17 L C -0.663 176.301 176.870 0.157 0.000 0.993 17 L CA -0.690 54.239 54.840 0.149 0.000 0.819 17 L CB 2.245 44.385 42.059 0.134 0.000 1.294 17 L HN 0.514 nan 8.230 nan 0.000 0.414 18 D N 2.315 122.780 120.400 0.109 0.000 2.365 18 D HA 0.201 4.842 4.640 0.001 0.000 0.237 18 D C 0.457 176.811 176.300 0.091 0.000 1.190 18 D CA -0.217 53.844 54.000 0.101 0.000 0.867 18 D CB 1.637 42.481 40.800 0.073 0.000 1.050 18 D HN 0.325 nan 8.370 nan 0.000 0.491 19 V N 1.404 121.397 119.914 0.132 0.000 3.271 19 V HA 0.130 4.251 4.120 0.001 0.000 0.327 19 V C 1.565 177.700 176.094 0.067 0.000 1.389 19 V CA -0.082 62.283 62.300 0.109 0.000 1.156 19 V CB -0.285 31.720 31.823 0.302 0.000 1.103 19 V HN 0.382 nan 8.190 nan 0.000 0.453 20 T N 1.870 116.466 114.554 0.070 0.000 2.699 20 T HA -0.145 4.205 4.350 0.001 0.000 0.268 20 T C 2.024 176.730 174.700 0.010 0.000 1.036 20 T CA 2.348 64.483 62.100 0.059 0.000 1.147 20 T CB -0.662 68.238 68.868 0.053 0.000 0.862 20 T HN 0.719 nan 8.240 nan 0.000 0.446 21 G N 1.770 110.553 108.800 -0.029 0.000 2.491 21 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 21 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 21 G C 1.584 176.414 174.900 -0.116 0.000 1.180 21 G CA 0.986 46.050 45.100 -0.060 0.000 0.774 21 G HN 0.456 nan 8.290 nan 0.000 0.562 22 K N -0.183 120.059 120.400 -0.264 0.000 2.097 22 K HA -0.004 4.316 4.320 0.001 0.000 0.206 22 K C 2.577 179.020 176.600 -0.262 0.000 1.049 22 K CA 0.956 56.952 56.287 -0.484 0.000 0.933 22 K CB -0.230 31.506 32.500 -1.272 0.000 0.717 22 K HN 0.235 nan 8.250 nan 0.000 0.442 23 V N 1.787 121.660 119.914 -0.068 0.000 2.307 23 V HA -0.226 3.894 4.120 0.001 0.000 0.245 23 V C 1.946 178.164 176.094 0.206 0.000 1.045 23 V CA 1.753 64.178 62.300 0.208 0.000 1.024 23 V CB -0.371 31.592 31.823 0.233 0.000 0.651 23 V HN 0.331 nan 8.190 nan 0.000 0.449 24 E N -0.344 119.915 120.200 0.099 0.000 2.110 24 E HA -0.236 4.115 4.350 0.001 0.000 0.193 24 E C 2.204 178.833 176.600 0.047 0.000 0.988 24 E CA 1.125 57.566 56.400 0.067 0.000 0.804 24 E CB -0.093 29.622 29.700 0.024 0.000 0.745 24 E HN 0.650 nan 8.360 nan 0.000 0.458 25 E N 0.260 120.484 120.200 0.039 0.000 2.013 25 E HA -0.235 4.116 4.350 0.001 0.000 0.202 25 E C 1.761 178.399 176.600 0.064 0.000 1.018 25 E CA 1.434 57.849 56.400 0.025 0.000 0.834 25 E CB -0.238 29.462 29.700 0.001 0.000 0.770 25 E HN 0.307 nan 8.360 nan 0.000 0.459 26 W N 1.199 122.488 121.300 -0.019 0.000 2.321 26 W HA -0.256 4.406 4.660 0.004 0.000 0.306 26 W C 2.103 178.616 176.519 -0.011 0.000 1.217 26 W CA 1.464 58.819 57.345 0.016 0.000 1.257 26 W CB -0.527 28.986 29.460 0.089 0.000 1.145 26 W HN 0.169 nan 8.180 nan 0.000 0.509 27 L N 0.544 121.816 121.223 0.081 0.000 2.079 27 L HA -0.204 4.136 4.340 0.001 0.000 0.210 27 L C 2.408 179.090 176.870 -0.315 0.000 1.081 27 L CA 2.529 57.275 54.840 -0.157 0.000 0.752 27 L CB -1.146 40.938 42.059 0.041 0.000 0.896 27 L HN -0.104 nan 8.230 nan 0.000 0.433 28 S N -2.169 113.415 115.700 -0.194 0.000 2.461 28 S HA -0.113 4.358 4.470 0.001 0.000 0.228 28 S C 1.783 176.241 174.600 -0.236 0.000 1.005 28 S CA 1.139 59.225 58.200 -0.190 0.000 0.942 28 S CB -0.181 62.952 63.200 -0.112 0.000 0.776 28 S HN 0.523 nan 8.310 nan 0.000 0.514 29 T N 1.019 115.399 114.554 -0.289 0.000 3.113 29 T HA 0.073 4.423 4.350 0.001 0.000 0.263 29 T C 1.295 175.755 174.700 -0.399 0.000 1.143 29 T CA 0.585 62.508 62.100 -0.296 0.000 1.090 29 T CB -0.060 68.644 68.868 -0.273 0.000 0.922 29 T HN 0.147 nan 8.240 nan 0.000 0.521 30 V N -0.510 119.084 119.914 -0.534 0.000 3.307 30 V HA 0.348 4.468 4.120 0.001 0.000 0.244 30 V C 1.723 177.584 176.094 -0.388 0.000 1.196 30 V CA 0.586 62.559 62.300 -0.545 0.000 1.132 30 V CB 0.107 31.377 31.823 -0.922 0.000 0.875 30 V HN 0.497 nan 8.190 nan 0.000 0.468 31 G N 1.168 109.752 108.800 -0.360 0.000 2.246 31 G HA2 -0.183 3.778 3.960 0.001 0.000 0.273 31 G HA3 -0.183 3.778 3.960 0.001 0.000 0.273 31 G C 0.523 175.256 174.900 -0.278 0.000 1.055 31 G CA 0.125 45.071 45.100 -0.257 0.000 0.851 31 G HN 0.923 nan 8.290 nan 0.000 0.500 32 G N -1.686 106.820 108.800 -0.490 0.000 2.441 32 G HA2 0.534 4.494 3.960 0.001 0.000 0.243 32 G HA3 0.534 4.494 3.960 0.001 0.000 0.243 32 G C 0.921 175.714 174.900 -0.178 0.000 1.281 32 G CA 0.296 45.077 45.100 -0.533 0.000 0.854 32 G HN 0.752 nan 8.290 nan 0.000 0.560 33 V N 2.358 122.280 119.914 0.014 0.000 2.721 33 V HA 0.163 4.283 4.120 0.001 0.000 0.236 33 V C 0.612 176.764 176.094 0.096 0.000 1.116 33 V CA 0.563 62.882 62.300 0.033 0.000 1.148 33 V CB 0.060 31.897 31.823 0.024 0.000 0.886 33 V HN 0.612 nan 8.190 nan 0.000 0.490 34 N N 0.336 119.124 118.700 0.147 0.000 2.346 34 N HA 0.621 5.361 4.740 0.001 0.000 0.289 34 N C -0.159 175.444 175.510 0.155 0.000 1.027 34 N CA 0.723 53.849 53.050 0.128 0.000 0.864 34 N CB 2.512 41.039 38.487 0.067 0.000 1.370 34 N HN 0.464 nan 8.380 nan 0.000 0.481 35 G N 0.635 109.514 108.800 0.131 0.000 2.360 35 G HA2 0.309 4.270 3.960 0.001 0.000 0.276 35 G HA3 0.309 4.270 3.960 0.001 0.000 0.276 35 G C -2.049 172.854 174.900 0.006 0.000 1.256 35 G CA -0.679 44.406 45.100 -0.025 0.000 0.890 35 G HN 0.314 nan 8.290 nan 0.000 0.486 36 L N 0.095 121.242 121.223 -0.127 0.000 2.381 36 L HA 0.759 5.099 4.340 0.001 0.000 0.268 36 L C -0.964 175.948 176.870 0.070 0.000 0.997 36 L CA -0.957 53.881 54.840 -0.003 0.000 0.818 36 L CB 2.138 44.173 42.059 -0.040 0.000 1.310 36 L HN 0.609 nan 8.230 nan 0.000 0.416 37 L N 3.031 124.368 121.223 0.190 0.000 2.329 37 L HA 0.689 5.030 4.340 0.001 0.000 0.279 37 L C -1.016 175.954 176.870 0.166 0.000 1.014 37 L CA -0.283 54.722 54.840 0.276 0.000 0.814 37 L CB 1.932 44.190 42.059 0.333 0.000 1.257 37 L HN 0.278 nan 8.230 nan 0.000 0.424 38 V N 5.745 125.753 119.914 0.156 0.000 2.384 38 V HA 0.471 4.592 4.120 0.001 0.000 0.287 38 V C -0.399 175.821 176.094 0.211 0.000 1.020 38 V CA -0.662 61.707 62.300 0.116 0.000 0.850 38 V CB 1.654 33.476 31.823 -0.002 0.000 0.987 38 V HN 0.561 nan 8.190 nan 0.000 0.436 39 V N 6.973 127.000 119.914 0.188 0.000 2.370 39 V HA 0.599 4.720 4.120 0.001 0.000 0.279 39 V C -0.639 175.592 176.094 0.229 0.000 1.029 39 V CA -0.493 61.906 62.300 0.165 0.000 0.870 39 V CB 0.845 32.737 31.823 0.117 0.000 0.984 39 V HN 0.891 nan 8.190 nan 0.000 0.451 40 Y N 3.535 123.778 120.300 -0.095 0.000 2.571 40 Y HA 0.832 5.379 4.550 -0.006 0.000 0.341 40 Y C -0.811 175.010 175.900 -0.133 0.000 1.076 40 Y CA -1.916 56.124 58.100 -0.100 0.000 1.029 40 Y CB 1.584 39.987 38.460 -0.095 0.000 1.308 40 Y HN 0.468 nan 8.280 nan 0.000 0.461 41 V N 0.369 120.222 119.914 -0.102 0.000 2.555 41 V HA 0.691 4.812 4.120 0.001 0.000 0.302 41 V C -2.473 173.496 176.094 -0.209 0.000 1.038 41 V CA -2.297 59.878 62.300 -0.208 0.000 0.887 41 V CB 2.053 33.838 31.823 -0.063 0.000 0.991 41 V HN 0.812 nan 8.190 nan 0.000 0.434 42 P HA 0.165 nan 4.420 nan 0.000 0.255 42 P C -0.141 176.967 177.300 -0.320 0.000 1.301 42 P CA 0.300 63.213 63.100 -0.312 0.000 0.817 42 P CB -0.187 31.307 31.700 -0.344 0.000 1.259 43 H N 0.107 119.154 119.070 -0.039 0.000 2.467 43 H HA 0.197 4.752 4.556 -0.002 0.000 0.331 43 H C 1.406 176.686 175.328 -0.080 0.000 1.120 43 H CA 0.166 56.184 56.048 -0.049 0.000 1.270 43 H CB 1.385 31.127 29.762 -0.034 0.000 1.466 43 H HN -0.022 nan 8.280 nan 0.000 0.504 44 T N -2.071 112.505 114.554 0.038 0.000 3.081 44 T HA -0.046 4.305 4.350 0.001 0.000 0.250 44 T C 1.105 175.671 174.700 -0.222 0.000 1.100 44 T CA 0.517 62.595 62.100 -0.036 0.000 1.038 44 T CB -0.206 68.701 68.868 0.065 0.000 0.962 44 T HN 0.615 nan 8.240 nan 0.000 0.516 45 T N -1.082 113.323 114.554 -0.249 0.000 3.296 45 T HA 0.767 5.117 4.350 0.001 0.000 0.285 45 T C 0.057 174.619 174.700 -0.230 0.000 1.014 45 T CA -0.193 61.679 62.100 -0.380 0.000 0.920 45 T CB 0.198 68.781 68.868 -0.475 0.000 1.143 45 T HN 0.549 nan 8.240 nan 0.000 0.522 46 A N 0.364 123.084 122.820 -0.167 0.000 2.566 46 A HA 1.039 5.359 4.320 0.001 0.000 0.292 46 A C -0.820 176.597 177.584 -0.279 0.000 1.112 46 A CA -0.631 51.267 52.037 -0.231 0.000 0.707 46 A CB 1.431 20.310 19.000 -0.202 0.000 1.302 46 A HN 1.016 nan 8.150 nan 0.000 0.409 47 A N -0.712 121.853 122.820 -0.424 0.000 2.567 47 A HA 0.883 5.204 4.320 0.001 0.000 0.289 47 A C -1.362 175.984 177.584 -0.397 0.000 1.177 47 A CA -0.077 51.773 52.037 -0.311 0.000 0.694 47 A CB 1.084 19.976 19.000 -0.180 0.000 1.292 47 A HN 2.279 nan 8.150 nan 0.000 0.425 48 V N -0.524 119.267 119.914 -0.206 0.000 2.709 48 V HA 0.876 4.996 4.120 0.001 0.000 0.308 48 V C -0.298 175.770 176.094 -0.043 0.000 1.062 48 V CA 0.314 62.538 62.300 -0.126 0.000 0.901 48 V CB 1.319 33.107 31.823 -0.058 0.000 1.003 48 V HN 2.205 nan 8.190 nan 0.000 0.425 49 A N 4.874 127.691 122.820 -0.006 0.000 2.485 49 A HA 0.945 5.266 4.320 0.001 0.000 0.292 49 A C -1.431 176.181 177.584 0.046 0.000 1.147 49 A CA -0.654 51.396 52.037 0.021 0.000 0.750 49 A CB 2.316 21.331 19.000 0.025 0.000 1.331 49 A HN 1.234 nan 8.150 nan 0.000 0.419 50 V N 2.228 122.171 119.914 0.049 0.000 2.407 50 V HA 0.587 4.707 4.120 0.001 0.000 0.291 50 V C -0.168 175.961 176.094 0.059 0.000 1.018 50 V CA -0.478 61.858 62.300 0.059 0.000 0.842 50 V CB 1.065 32.922 31.823 0.056 0.000 0.996 50 V HN 0.941 nan 8.190 nan 0.000 0.426 51 N N 2.345 121.086 118.700 0.069 0.000 3.441 51 N HA 0.192 4.933 4.740 0.001 0.000 0.313 51 N C -1.294 174.271 175.510 0.091 0.000 1.526 51 N CA -0.663 52.430 53.050 0.072 0.000 0.871 51 N CB 1.821 40.338 38.487 0.051 0.000 1.779 51 N HN 0.701 nan 8.380 nan 0.000 0.529 52 E N 0.383 120.638 120.200 0.090 0.000 2.289 52 E HA 0.420 4.771 4.350 0.001 0.000 0.278 52 E C -0.437 176.211 176.600 0.081 0.000 1.032 52 E CA -0.248 56.217 56.400 0.108 0.000 0.854 52 E CB 0.736 30.488 29.700 0.086 0.000 1.046 52 E HN 0.503 nan 8.360 nan 0.000 0.409 53 A N 5.448 128.324 122.820 0.093 0.000 3.117 53 A HA 0.037 4.357 4.320 0.001 0.000 0.255 53 A C 0.158 177.777 177.584 0.058 0.000 1.583 53 A CA -0.201 51.881 52.037 0.074 0.000 1.234 53 A CB -0.138 18.910 19.000 0.079 0.000 1.076 53 A HN 0.554 nan 8.150 nan 0.000 0.653 54 E N 1.748 121.972 120.200 0.040 0.000 2.229 54 E HA 0.178 4.529 4.350 0.001 0.000 0.283 54 E C -1.574 175.037 176.600 0.019 0.000 1.030 54 E CA -2.104 54.308 56.400 0.019 0.000 0.836 54 E CB 1.189 30.884 29.700 -0.008 0.000 1.068 54 E HN 0.242 nan 8.360 nan 0.000 0.401 55 P HA -0.212 nan 4.420 nan 0.000 0.217 55 P C 0.942 178.252 177.300 0.017 0.000 1.162 55 P CA 1.463 64.575 63.100 0.020 0.000 0.901 55 P CB 0.227 31.937 31.700 0.016 0.000 0.793 56 R N -0.984 119.520 120.500 0.007 0.000 2.075 56 R HA -0.074 4.267 4.340 0.001 0.000 0.232 56 R C 2.543 178.847 176.300 0.006 0.000 1.126 56 R CA 0.813 56.916 56.100 0.005 0.000 0.963 56 R CB -1.183 29.114 30.300 -0.004 0.000 0.858 56 R HN 0.127 nan 8.270 nan 0.000 0.435 57 L N 0.802 122.025 121.223 0.000 0.000 2.079 57 L HA -0.161 4.180 4.340 0.001 0.000 0.210 57 L C 1.950 178.830 176.870 0.017 0.000 1.081 57 L CA 1.796 56.635 54.840 -0.002 0.000 0.752 57 L CB -0.245 41.809 42.059 -0.009 0.000 0.896 57 L HN 0.187 nan 8.230 nan 0.000 0.433 58 M N -1.175 118.442 119.600 0.028 0.000 2.229 58 M HA -0.183 4.297 4.480 0.001 0.000 0.264 58 M C 2.093 178.423 176.300 0.050 0.000 1.063 58 M CA 1.544 56.871 55.300 0.045 0.000 1.114 58 M CB -0.328 32.301 32.600 0.049 0.000 1.387 58 M HN 0.303 nan 8.290 nan 0.000 0.420 59 E N 0.359 120.584 120.200 0.040 0.000 2.072 59 E HA -0.176 4.174 4.350 0.001 0.000 0.191 59 E C 1.523 178.155 176.600 0.053 0.000 0.985 59 E CA 0.987 57.413 56.400 0.043 0.000 0.801 59 E CB -0.004 29.715 29.700 0.032 0.000 0.750 59 E HN 0.444 nan 8.360 nan 0.000 0.452 60 D N 0.722 121.148 120.400 0.044 0.000 2.144 60 D HA -0.138 4.502 4.640 0.001 0.000 0.199 60 D C 1.960 178.319 176.300 0.098 0.000 0.984 60 D CA 0.784 54.816 54.000 0.052 0.000 0.834 60 D CB -0.141 40.666 40.800 0.011 0.000 0.955 60 D HN 0.206 nan 8.370 nan 0.000 0.465 61 I N 0.379 121.001 120.570 0.088 0.000 2.226 61 I HA -0.228 3.943 4.170 0.001 0.000 0.245 61 I C 2.411 178.638 176.117 0.183 0.000 1.100 61 I CA 0.593 61.981 61.300 0.148 0.000 1.374 61 I CB -0.105 37.956 38.000 0.102 0.000 1.057 61 I HN -0.102 nan 8.210 nan 0.000 0.413 62 V N 0.758 120.744 119.914 0.120 0.000 2.343 62 V HA -0.280 3.840 4.120 0.001 0.000 0.247 62 V C 2.517 178.673 176.094 0.103 0.000 1.051 62 V CA 2.164 64.525 62.300 0.101 0.000 1.036 62 V CB -0.531 31.338 31.823 0.076 0.000 0.654 62 V HN 0.426 nan 8.190 nan 0.000 0.451 63 E N 0.050 120.316 120.200 0.109 0.000 2.110 63 E HA -0.244 4.107 4.350 0.001 0.000 0.193 63 E C 1.891 178.580 176.600 0.148 0.000 0.988 63 E CA 1.470 57.932 56.400 0.102 0.000 0.804 63 E CB -0.459 29.295 29.700 0.090 0.000 0.745 63 E HN 0.522 nan 8.360 nan 0.000 0.458 64 F N 0.632 120.597 119.950 0.025 0.000 2.102 64 F HA -0.107 4.411 4.527 -0.014 0.000 0.298 64 F C 1.906 177.727 175.800 0.036 0.000 1.105 64 F CA 1.584 59.600 58.000 0.027 0.000 1.239 64 F CB -0.406 38.608 39.000 0.023 0.000 0.991 64 F HN 0.064 nan 8.300 nan 0.000 0.474 65 I N 0.042 120.606 120.570 -0.011 0.000 2.226 65 I HA -0.291 3.880 4.170 0.001 0.000 0.245 65 I C 2.759 178.837 176.117 -0.065 0.000 1.100 65 I CA 1.417 62.649 61.300 -0.114 0.000 1.374 65 I CB -0.531 37.481 38.000 0.020 0.000 1.057 65 I HN 0.092 nan 8.210 nan 0.000 0.413 66 R N 0.969 121.467 120.500 -0.003 0.000 2.091 66 R HA -0.229 4.111 4.340 0.001 0.000 0.238 66 R C 2.146 178.442 176.300 -0.006 0.000 1.136 66 R CA 1.879 57.978 56.100 -0.002 0.000 0.959 66 R CB -0.149 30.153 30.300 0.004 0.000 0.856 66 R HN 0.400 nan 8.270 nan 0.000 0.437 67 E N 0.093 120.281 120.200 -0.020 0.000 2.058 67 E HA -0.196 4.155 4.350 0.001 0.000 0.194 67 E C 2.060 178.637 176.600 -0.037 0.000 0.997 67 E CA 1.509 57.898 56.400 -0.018 0.000 0.801 67 E CB -0.023 29.678 29.700 0.002 0.000 0.746 67 E HN 0.355 nan 8.360 nan 0.000 0.450 68 L N 0.083 121.224 121.223 -0.136 0.000 2.095 68 L HA -0.080 4.260 4.340 0.001 0.000 0.204 68 L C 2.728 179.613 176.870 0.025 0.000 1.080 68 L CA 1.492 56.263 54.840 -0.115 0.000 0.759 68 L CB -0.487 41.398 42.059 -0.290 0.000 0.914 68 L HN 0.293 nan 8.230 nan 0.000 0.439 69 T N -3.969 110.609 114.554 0.040 0.000 3.081 69 T HA 0.026 4.376 4.350 0.001 0.000 0.255 69 T C 0.628 175.558 174.700 0.382 0.000 1.113 69 T CA -0.323 61.868 62.100 0.151 0.000 1.082 69 T CB -0.107 68.807 68.868 0.078 0.000 0.939 69 T HN 0.165 nan 8.240 nan 0.000 0.506 70 K N 1.636 122.196 120.400 0.266 0.000 5.294 70 K HA -0.096 4.225 4.320 0.001 0.000 0.344 70 K C -2.852 173.919 176.600 0.286 0.000 0.909 70 K CA -0.120 56.315 56.287 0.247 0.000 1.081 70 K CB -1.179 31.478 32.500 0.263 0.000 1.814 70 K HN 0.373 nan 8.250 nan 0.000 0.407 71 P HA 0.002 nan 4.420 nan 0.000 0.267 71 P C 0.972 178.280 177.300 0.014 0.000 1.205 71 P CA 1.175 64.132 63.100 -0.239 0.000 0.765 71 P CB 1.027 32.316 31.700 -0.684 0.000 0.828 72 G N 2.127 111.022 108.800 0.158 0.000 2.184 72 G HA2 -0.194 3.767 3.960 0.001 0.000 0.264 72 G HA3 -0.194 3.767 3.960 0.001 0.000 0.264 72 G C 0.678 175.624 174.900 0.075 0.000 0.975 72 G CA -0.057 45.113 45.100 0.117 0.000 0.642 72 G HN 0.869 nan 8.290 nan 0.000 0.536 73 G N 0.242 109.093 108.800 0.085 0.000 2.631 73 G HA2 0.514 4.475 3.960 0.001 0.000 0.271 73 G HA3 0.514 4.475 3.960 0.001 0.000 0.271 73 G C -1.419 173.248 174.900 -0.387 0.000 1.302 73 G CA -0.133 44.849 45.100 -0.197 0.000 1.002 73 G HN 0.272 nan 8.290 nan 0.000 0.519 74 P HA 0.101 nan 4.420 nan 0.000 0.249 74 P C -1.206 175.777 177.300 -0.528 0.000 1.737 74 P CA 0.004 62.844 63.100 -0.434 0.000 1.128 74 P CB -0.359 31.129 31.700 -0.353 0.000 1.942 75 W N 1.678 123.004 121.300 0.043 0.000 2.573 75 W HA 0.397 5.063 4.660 0.009 0.000 0.326 75 W C 1.382 177.935 176.519 0.058 0.000 1.049 75 W CA -0.944 56.435 57.345 0.057 0.000 1.220 75 W CB 1.805 31.320 29.460 0.091 0.000 1.373 75 W HN 0.062 nan 8.180 nan 0.000 0.507 76 K N 0.311 120.899 120.400 0.313 0.000 2.283 76 K HA -0.205 4.116 4.320 0.001 0.000 0.202 76 K C 1.576 178.287 176.600 0.184 0.000 1.048 76 K CA 1.106 57.504 56.287 0.184 0.000 0.948 76 K CB -0.070 32.515 32.500 0.142 0.000 0.742 76 K HN 0.479 nan 8.250 nan 0.000 0.458 77 H N 1.403 120.547 119.070 0.123 0.000 2.518 77 H HA -0.032 4.527 4.556 0.005 0.000 0.289 77 H C 1.315 176.692 175.328 0.082 0.000 1.051 77 H CA 1.146 57.225 56.048 0.053 0.000 1.280 77 H CB -0.016 29.737 29.762 -0.015 0.000 1.380 77 H HN 0.147 nan 8.280 nan 0.000 0.566 78 N N 0.201 118.975 118.700 0.122 0.000 2.272 78 N HA -0.146 4.594 4.740 0.001 0.000 0.185 78 N C 2.021 177.519 175.510 -0.020 0.000 1.014 78 N CA 0.965 54.049 53.050 0.057 0.000 0.870 78 N CB -0.373 38.177 38.487 0.106 0.000 0.975 78 N HN 0.479 nan 8.380 nan 0.000 0.433 79 L N -0.260 120.950 121.223 -0.022 0.000 2.141 79 L HA -0.067 4.274 4.340 0.001 0.000 0.209 79 L C 1.515 178.338 176.870 -0.078 0.000 1.094 79 L CA 0.910 55.731 54.840 -0.032 0.000 0.763 79 L CB 0.133 42.187 42.059 -0.009 0.000 0.908 79 L HN -0.067 nan 8.230 nan 0.000 0.437 80 V N -1.245 118.565 119.914 -0.173 0.000 2.492 80 V HA 0.077 4.197 4.120 0.001 0.000 0.241 80 V C 0.665 176.607 176.094 -0.253 0.000 1.041 80 V CA 1.062 63.227 62.300 -0.225 0.000 1.057 80 V CB -0.010 31.640 31.823 -0.288 0.000 0.711 80 V HN 0.452 nan 8.190 nan 0.000 0.468 81 D N -1.824 118.346 120.400 -0.383 0.000 2.825 81 D HA 0.281 4.921 4.640 0.001 0.000 0.327 81 D C -0.283 175.975 176.300 -0.070 0.000 1.277 81 D CA 0.380 54.268 54.000 -0.187 0.000 0.950 81 D CB 2.309 43.028 40.800 -0.135 0.000 1.438 81 D HN -0.070 nan 8.370 nan 0.000 0.526 82 V N -0.030 119.914 119.914 0.050 0.000 3.176 82 V HA 0.403 4.524 4.120 0.001 0.000 0.332 82 V C 0.146 176.372 176.094 0.221 0.000 1.414 82 V CA -0.173 62.204 62.300 0.128 0.000 1.133 82 V CB -0.467 31.417 31.823 0.102 0.000 1.088 82 V HN 0.445 nan 8.190 nan 0.000 0.473 83 N N 0.654 119.493 118.700 0.231 0.000 2.328 83 N HA 0.419 5.160 4.740 0.001 0.000 0.247 83 N C 1.152 176.721 175.510 0.099 0.000 1.165 83 N CA 0.313 53.437 53.050 0.124 0.000 0.873 83 N CB 0.745 39.230 38.487 -0.004 0.000 1.125 83 N HN 0.334 nan 8.380 nan 0.000 0.513 84 A N 1.683 124.674 122.820 0.285 0.000 1.892 84 A HA -0.310 4.010 4.320 0.001 0.000 0.218 84 A C 2.042 179.478 177.584 -0.247 0.000 1.188 84 A CA 1.914 53.993 52.037 0.070 0.000 0.631 84 A CB -1.330 17.696 19.000 0.044 0.000 0.822 84 A HN 0.732 nan 8.150 nan 0.000 0.447 85 H N -0.776 118.202 119.070 -0.153 0.000 2.390 85 H HA -0.056 4.501 4.556 0.002 0.000 0.298 85 H C 2.087 177.334 175.328 -0.135 0.000 1.106 85 H CA 1.804 57.755 56.048 -0.161 0.000 1.297 85 H CB -0.939 28.840 29.762 0.028 0.000 1.375 85 H HN 0.419 nan 8.280 nan 0.000 0.509 86 A N 2.287 124.500 122.820 -1.013 0.000 1.898 86 A HA -0.172 4.149 4.320 0.001 0.000 0.216 86 A C 2.248 179.587 177.584 -0.408 0.000 1.181 86 A CA 1.259 52.909 52.037 -0.645 0.000 0.620 86 A CB -0.803 17.787 19.000 -0.684 0.000 0.819 86 A HN 0.562 nan 8.150 nan 0.000 0.442 87 H N -0.053 118.808 119.070 -0.348 0.000 2.353 87 H HA -0.068 4.487 4.556 -0.002 0.000 0.300 87 H C 2.101 177.266 175.328 -0.272 0.000 1.090 87 H CA 1.718 57.594 56.048 -0.287 0.000 1.327 87 H CB -0.320 29.235 29.762 -0.344 0.000 1.383 87 H HN 0.417 nan 8.280 nan 0.000 0.508 88 L N -0.175 120.926 121.223 -0.203 0.000 2.046 88 L HA -0.099 4.242 4.340 0.001 0.000 0.208 88 L C 2.906 179.680 176.870 -0.160 0.000 1.077 88 L CA 1.138 55.838 54.840 -0.234 0.000 0.747 88 L CB -0.825 41.011 42.059 -0.372 0.000 0.896 88 L HN 0.286 nan 8.230 nan 0.000 0.432 89 G N 0.128 108.839 108.800 -0.148 0.000 2.418 89 G HA2 -0.353 3.608 3.960 0.001 0.000 0.217 89 G HA3 -0.353 3.608 3.960 0.001 0.000 0.217 89 G C 1.309 176.149 174.900 -0.100 0.000 1.158 89 G CA 1.135 46.171 45.100 -0.107 0.000 0.771 89 G HN 0.474 nan 8.290 nan 0.000 0.545 90 N N 0.425 119.050 118.700 -0.124 0.000 2.104 90 N HA -0.189 4.551 4.740 0.001 0.000 0.190 90 N C 2.353 177.815 175.510 -0.080 0.000 1.024 90 N CA 2.609 55.593 53.050 -0.110 0.000 0.853 90 N CB -0.365 38.047 38.487 -0.126 0.000 1.008 90 N HN 0.323 nan 8.380 nan 0.000 0.424 91 T N -1.122 113.383 114.554 -0.081 0.000 2.833 91 T HA -0.145 4.206 4.350 0.001 0.000 0.269 91 T C 1.722 176.392 174.700 -0.049 0.000 1.054 91 T CA 1.423 63.484 62.100 -0.065 0.000 1.135 91 T CB -0.695 68.128 68.868 -0.074 0.000 0.869 91 T HN 0.491 nan 8.240 nan 0.000 0.466 92 I N -2.734 117.807 120.570 -0.048 0.000 3.956 92 I HA 0.464 4.635 4.170 0.001 0.000 0.333 92 I C 1.664 177.779 176.117 -0.003 0.000 1.302 92 I CA -0.227 61.060 61.300 -0.022 0.000 1.122 92 I CB -0.194 37.795 38.000 -0.018 0.000 1.013 92 I HN 0.118 nan 8.210 nan 0.000 0.405 93 I N 1.513 122.072 120.570 -0.018 0.000 3.039 93 I HA 0.416 4.586 4.170 0.001 0.000 0.270 93 I C 1.140 177.247 176.117 -0.017 0.000 1.150 93 I CA 0.883 62.180 61.300 -0.005 0.000 1.448 93 I CB 0.171 38.161 38.000 -0.017 0.000 1.197 93 I HN 0.439 nan 8.210 nan 0.000 0.450 94 G N 2.076 110.855 108.800 -0.035 0.000 2.650 94 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 94 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 94 G C -0.735 174.138 174.900 -0.046 0.000 1.205 94 G CA -0.099 44.981 45.100 -0.033 0.000 0.781 94 G HN 0.338 nan 8.290 nan 0.000 0.648 95 D N -1.479 118.900 120.400 -0.035 0.000 2.431 95 D HA 0.423 5.064 4.640 0.001 0.000 0.213 95 D C 0.937 177.247 176.300 0.017 0.000 1.130 95 D CA 0.693 54.674 54.000 -0.032 0.000 0.834 95 D CB 0.561 41.344 40.800 -0.028 0.000 0.985 95 D HN 1.281 nan 8.370 nan 0.000 0.504 96 S N -0.961 114.751 115.700 0.020 0.000 2.537 96 S HA 0.734 5.204 4.470 0.001 0.000 0.270 96 S C -1.188 173.430 174.600 0.031 0.000 1.142 96 S CA -1.097 57.137 58.200 0.056 0.000 0.870 96 S CB 2.821 66.040 63.200 0.032 0.000 1.112 96 S HN 0.121 nan 8.310 nan 0.000 0.466 97 R N 1.377 121.907 120.500 0.051 0.000 2.621 97 R HA 0.722 5.063 4.340 0.001 0.000 0.284 97 R C -2.063 174.266 176.300 0.049 0.000 0.998 97 R CA -0.586 55.540 56.100 0.043 0.000 0.895 97 R CB 1.690 32.021 30.300 0.053 0.000 1.195 97 R HN 0.669 nan 8.270 nan 0.000 0.450 98 V N 6.227 126.161 119.914 0.033 0.000 2.394 98 V HA 0.528 4.649 4.120 0.001 0.000 0.282 98 V C -0.040 176.084 176.094 0.050 0.000 1.031 98 V CA -0.495 61.826 62.300 0.035 0.000 0.881 98 V CB 1.352 33.181 31.823 0.010 0.000 0.982 98 V HN 0.661 nan 8.190 nan 0.000 0.451 99 I N 6.837 127.451 120.570 0.073 0.000 2.439 99 I HA 0.386 4.556 4.170 0.001 0.000 0.285 99 I C -2.585 173.587 176.117 0.091 0.000 1.021 99 I CA -2.050 59.298 61.300 0.080 0.000 1.091 99 I CB 2.376 40.435 38.000 0.099 0.000 1.242 99 I HN 0.409 nan 8.210 nan 0.000 0.439 100 P HA 0.097 nan 4.420 nan 0.000 0.269 100 P C -0.754 176.605 177.300 0.098 0.000 1.209 100 P CA -0.134 63.010 63.100 0.073 0.000 0.776 100 P CB 0.810 32.538 31.700 0.046 0.000 0.876 101 V N 3.995 123.986 119.914 0.129 0.000 2.407 101 V HA 0.299 4.420 4.120 0.001 0.000 0.291 101 V C -0.205 175.952 176.094 0.105 0.000 1.018 101 V CA -0.476 61.908 62.300 0.140 0.000 0.842 101 V CB 1.906 33.881 31.823 0.253 0.000 0.996 101 V HN 0.201 nan 8.190 nan 0.000 0.426 102 V N 3.141 123.093 119.914 0.063 0.000 2.483 102 V HA 0.713 4.834 4.120 0.001 0.000 0.297 102 V C 0.911 177.022 176.094 0.028 0.000 1.027 102 V CA 0.008 62.334 62.300 0.044 0.000 0.855 102 V CB 1.277 33.118 31.823 0.030 0.000 0.995 102 V HN 1.122 nan 8.190 nan 0.000 0.424 103 G N 3.404 112.220 108.800 0.027 0.000 2.305 103 G HA2 0.066 4.027 3.960 0.001 0.000 0.287 103 G HA3 0.066 4.027 3.960 0.001 0.000 0.287 103 G C 1.226 176.127 174.900 0.002 0.000 1.036 103 G CA 0.839 45.946 45.100 0.012 0.000 0.887 103 G HN 2.378 nan 8.290 nan 0.000 0.505 104 G N -1.533 107.269 108.800 0.004 0.000 2.212 104 G HA2 -0.315 3.646 3.960 0.001 0.000 0.266 104 G HA3 -0.315 3.646 3.960 0.001 0.000 0.266 104 G C 0.486 175.376 174.900 -0.016 0.000 0.978 104 G CA 0.970 46.058 45.100 -0.020 0.000 0.632 104 G HN 1.089 nan 8.290 nan 0.000 0.537 105 R N -0.106 120.394 120.500 -0.000 0.000 2.207 105 R HA 0.515 4.856 4.340 0.001 0.000 0.334 105 R C 0.021 176.332 176.300 0.018 0.000 1.013 105 R CA -0.919 55.181 56.100 0.000 0.000 0.858 105 R CB 1.317 31.614 30.300 -0.006 0.000 1.094 105 R HN 0.180 nan 8.270 nan 0.000 0.457 106 L N 2.642 123.877 121.223 0.021 0.000 2.562 106 L HA -0.014 4.326 4.340 0.001 0.000 0.271 106 L C 0.512 177.400 176.870 0.031 0.000 1.167 106 L CA 0.872 55.738 54.840 0.043 0.000 0.917 106 L CB 1.098 43.185 42.059 0.047 0.000 1.187 106 L HN 0.527 nan 8.230 nan 0.000 0.482 107 S N 6.227 121.951 115.700 0.040 0.000 4.085 107 S HA 0.317 4.787 4.470 0.001 0.000 0.189 107 S C -0.000 174.611 174.600 0.018 0.000 1.392 107 S CA -0.494 57.720 58.200 0.023 0.000 0.972 107 S CB -1.115 62.103 63.200 0.030 0.000 1.482 107 S HN 0.529 nan 8.310 nan 0.000 0.446 108 L N 1.766 122.994 121.223 0.007 0.000 2.344 108 L HA 0.613 4.953 4.340 0.001 0.000 0.272 108 L C 1.258 178.109 176.870 -0.033 0.000 1.035 108 L CA -1.007 53.834 54.840 0.003 0.000 0.807 108 L CB 1.223 43.289 42.059 0.012 0.000 1.237 108 L HN 0.440 nan 8.230 nan 0.000 0.442 109 G N 0.060 108.840 108.800 -0.033 0.000 2.651 109 G HA2 0.181 4.141 3.960 0.001 0.000 0.260 109 G HA3 0.181 4.141 3.960 0.001 0.000 0.260 109 G C 0.805 175.593 174.900 -0.186 0.000 1.216 109 G CA -0.201 44.851 45.100 -0.080 0.000 0.913 109 G HN 0.702 nan 8.290 nan 0.000 0.535 110 T N -0.139 114.196 114.554 -0.364 0.000 2.720 110 T HA -0.163 4.188 4.350 0.001 0.000 0.268 110 T C 1.427 175.629 174.700 -0.829 0.000 1.037 110 T CA 1.884 63.538 62.100 -0.744 0.000 1.144 110 T CB -0.187 67.930 68.868 -1.252 0.000 0.864 110 T HN 0.641 nan 8.240 nan 0.000 0.444 111 W N 1.448 122.756 121.300 0.013 0.000 3.132 111 W HA 0.365 5.022 4.660 -0.004 0.000 0.364 111 W C 0.549 177.078 176.519 0.017 0.000 1.129 111 W CA -0.925 56.428 57.345 0.013 0.000 1.815 111 W CB -0.058 29.407 29.460 0.009 0.000 1.099 111 W HN 0.089 nan 8.180 nan 0.000 0.605 112 Q N 1.854 121.719 119.800 0.108 0.000 2.261 112 Q HA 0.435 4.776 4.340 0.001 0.000 0.252 112 Q C 0.375 176.420 176.000 0.076 0.000 0.915 112 Q CA 0.015 55.873 55.803 0.092 0.000 0.915 112 Q CB 1.125 29.897 28.738 0.056 0.000 1.204 112 Q HN -0.090 nan 8.270 nan 0.000 0.421 113 R N 1.814 122.366 120.500 0.086 0.000 2.808 113 R HA 0.499 4.840 4.340 0.001 0.000 0.272 113 R C -0.787 175.566 176.300 0.088 0.000 0.995 113 R CA -0.924 55.226 56.100 0.082 0.000 0.917 113 R CB 1.407 31.761 30.300 0.089 0.000 1.217 113 R HN 0.611 nan 8.270 nan 0.000 0.471 114 I N 3.481 124.109 120.570 0.098 0.000 2.322 114 I HA 0.226 4.397 4.170 0.001 0.000 0.292 114 I C -0.036 176.162 176.117 0.135 0.000 1.060 114 I CA -0.132 61.238 61.300 0.117 0.000 1.309 114 I CB 0.368 38.453 38.000 0.142 0.000 1.415 114 I HN 0.145 nan 8.210 nan 0.000 0.492 115 L N 6.820 128.116 121.223 0.121 0.000 2.313 115 L HA 0.437 4.777 4.340 0.001 0.000 0.283 115 L C -0.434 176.527 176.870 0.152 0.000 1.013 115 L CA -0.616 54.306 54.840 0.138 0.000 0.816 115 L CB 1.429 43.548 42.059 0.100 0.000 1.236 115 L HN 0.426 nan 8.230 nan 0.000 0.419 116 F N 3.993 123.986 119.950 0.073 0.000 2.420 116 F HA 0.405 4.943 4.527 0.018 0.000 0.352 116 F C -0.133 175.695 175.800 0.047 0.000 1.108 116 F CA -0.340 57.697 58.000 0.061 0.000 1.162 116 F CB 1.092 40.136 39.000 0.073 0.000 1.118 116 F HN 0.064 nan 8.300 nan 0.000 0.510 117 V N 5.880 125.600 119.914 -0.323 0.000 2.293 117 V HA 0.203 4.324 4.120 0.001 0.000 0.275 117 V C -0.410 175.576 176.094 -0.181 0.000 1.021 117 V CA -0.728 61.493 62.300 -0.131 0.000 0.815 117 V CB 0.834 32.582 31.823 -0.125 0.000 1.025 117 V HN 0.669 nan 8.190 nan 0.000 0.448 118 E N 4.450 124.718 120.200 0.114 0.000 2.259 118 E HA 0.434 4.785 4.350 0.001 0.000 0.281 118 E C 0.238 176.878 176.600 0.067 0.000 1.027 118 E CA 0.061 56.561 56.400 0.166 0.000 0.838 118 E CB 1.382 31.252 29.700 0.283 0.000 1.066 118 E HN 0.625 nan 8.360 nan 0.000 0.401 119 M N 2.594 122.202 119.600 0.013 0.000 2.289 119 M HA 0.217 4.698 4.480 0.001 0.000 0.335 119 M C -0.128 176.209 176.300 0.062 0.000 0.961 119 M CA 0.037 55.360 55.300 0.038 0.000 1.018 119 M CB 0.843 33.415 32.600 -0.047 0.000 1.678 119 M HN 0.338 nan 8.290 nan 0.000 0.589 120 D N 0.828 121.232 120.400 0.006 0.000 2.940 120 D HA 0.267 4.908 4.640 0.001 0.000 0.366 120 D C 0.185 176.491 176.300 0.010 0.000 1.446 120 D CA 0.017 54.021 54.000 0.006 0.000 0.780 120 D CB 0.489 41.234 40.800 -0.092 0.000 1.206 120 D HN 0.206 nan 8.370 nan 0.000 0.454 121 G N 0.697 109.518 108.800 0.036 0.000 2.543 121 G HA2 0.487 4.448 3.960 0.001 0.000 0.290 121 G HA3 0.487 4.448 3.960 0.001 0.000 0.290 121 G C -2.418 172.496 174.900 0.022 0.000 1.310 121 G CA -1.113 43.999 45.100 0.021 0.000 1.025 121 G HN 0.091 nan 8.290 nan 0.000 0.502 122 P HA 0.367 nan 4.420 nan 0.000 0.281 122 P C -0.738 176.550 177.300 -0.019 0.000 1.252 122 P CA -0.118 62.980 63.100 -0.002 0.000 0.778 122 P CB 1.427 33.126 31.700 -0.002 0.000 0.895 123 R N 1.173 121.649 120.500 -0.039 0.000 2.764 123 R HA 0.328 4.669 4.340 0.001 0.000 0.270 123 R C -0.651 175.597 176.300 -0.086 0.000 1.014 123 R CA -0.893 55.169 56.100 -0.062 0.000 0.904 123 R CB 1.801 32.047 30.300 -0.090 0.000 1.236 123 R HN 0.425 nan 8.270 nan 0.000 0.466 124 E N 2.384 122.537 120.200 -0.078 0.000 2.014 124 E HA 0.164 4.515 4.350 0.001 0.000 0.275 124 E C -0.591 175.954 176.600 -0.092 0.000 0.997 124 E CA -0.547 55.806 56.400 -0.079 0.000 0.804 124 E CB 0.565 30.239 29.700 -0.042 0.000 1.090 124 E HN 0.180 nan 8.360 nan 0.000 0.401 125 R N 2.631 123.039 120.500 -0.153 0.000 2.607 125 R HA 0.536 4.876 4.340 0.001 0.000 0.261 125 R C -0.381 175.932 176.300 0.022 0.000 1.051 125 R CA -0.695 55.345 56.100 -0.100 0.000 1.110 125 R CB 1.425 31.573 30.300 -0.253 0.000 1.158 125 R HN 0.495 nan 8.270 nan 0.000 0.543 126 T N 0.236 114.975 114.554 0.309 0.000 2.876 126 T HA 0.455 4.806 4.350 0.001 0.000 0.289 126 T C -0.708 173.891 174.700 -0.168 0.000 1.014 126 T CA -0.552 61.528 62.100 -0.034 0.000 0.986 126 T CB 2.065 70.874 68.868 -0.099 0.000 1.021 126 T HN 0.131 nan 8.240 nan 0.000 0.458 127 V N 3.615 123.214 119.914 -0.524 0.000 2.444 127 V HA 0.423 4.544 4.120 0.001 0.000 0.294 127 V C -0.197 175.406 176.094 -0.819 0.000 1.022 127 V CA -0.956 60.930 62.300 -0.691 0.000 0.850 127 V CB 1.613 32.759 31.823 -1.127 0.000 0.992 127 V HN 0.837 nan 8.190 nan 0.000 0.426 128 N N 4.196 122.402 118.700 -0.824 0.000 2.492 128 N HA 0.801 5.542 4.740 0.001 0.000 0.289 128 N C -1.293 173.759 175.510 -0.765 0.000 1.133 128 N CA -0.698 51.806 53.050 -0.909 0.000 0.961 128 N CB 1.706 39.376 38.487 -1.362 0.000 1.186 128 N HN 0.478 nan 8.380 nan 0.000 0.493 129 L N 1.812 122.694 121.223 -0.569 0.000 2.401 129 L HA 0.603 4.944 4.340 0.001 0.000 0.266 129 L C -1.229 175.447 176.870 -0.324 0.000 0.991 129 L CA -0.741 53.818 54.840 -0.469 0.000 0.818 129 L CB 2.165 43.650 42.059 -0.957 0.000 1.321 129 L HN 0.365 nan 8.230 nan 0.000 0.413 130 L N 2.380 123.606 121.223 0.005 0.000 2.438 130 L HA 0.553 4.893 4.340 0.001 0.000 0.270 130 L C -1.908 175.175 176.870 0.355 0.000 0.972 130 L CA -0.512 54.436 54.840 0.180 0.000 0.831 130 L CB 2.214 44.354 42.059 0.134 0.000 1.273 130 L HN 0.576 nan 8.230 nan 0.000 0.405 131 Y N 5.536 126.081 120.300 0.409 0.000 2.341 131 Y HA 0.651 5.201 4.550 -0.000 0.000 0.338 131 Y C -1.662 174.345 175.900 0.179 0.000 0.965 131 Y CA -0.806 57.487 58.100 0.322 0.000 1.108 131 Y CB 1.816 40.482 38.460 0.344 0.000 1.180 131 Y HN 0.584 nan 8.280 nan 0.000 0.458 132 L N 6.805 127.629 121.223 -0.664 0.000 2.342 132 L HA 0.915 5.256 4.340 0.001 0.000 0.276 132 L C -0.349 176.102 176.870 -0.697 0.000 0.997 132 L CA 0.329 54.881 54.840 -0.480 0.000 0.838 132 L CB 1.091 43.016 42.059 -0.223 0.000 1.224 132 L HN 0.868 nan 8.230 nan 0.000 0.416 133 G N 3.717 112.208 108.800 -0.516 0.000 2.345 133 G HA2 0.170 4.131 3.960 0.001 0.000 0.285 133 G HA3 0.170 4.131 3.960 0.001 0.000 0.285 133 G C -1.621 173.286 174.900 0.012 0.000 1.297 133 G CA -0.154 44.785 45.100 -0.268 0.000 0.875 133 G HN 0.724 nan 8.290 nan 0.000 0.506 134 E N 0.000 120.258 120.200 0.096 0.000 2.725 134 E HA 0.000 4.351 4.350 0.001 0.000 0.291 134 E CA 0.000 56.474 56.400 0.123 0.000 0.976 134 E CB 0.000 29.738 29.700 0.063 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440