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 2q4g_1_Z DATA FIRST_RESID 2 DATA SEQUENCE ESRAKKFQRQ HMDSDSSPSS SSTYcNQMMR RRNMTQGRcK PVNTFVHEPL DATA SEQUENCE VDVQNVcFQE KVTcKNGQGN cYKSNSSMHI TDcRLTNGSR YPNcAYRTSP DATA SEQUENCE KERHIIVAcE GSPYVPVHFD ASVEDS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.621 176.600 0.036 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.716 29.700 0.027 0.000 0.812 3 S N 3.278 119.002 115.700 0.040 0.000 2.579 3 S HA 0.204 4.673 4.470 -0.000 0.000 0.275 3 S C 1.090 175.727 174.600 0.061 0.000 1.345 3 S CA -0.358 57.869 58.200 0.045 0.000 1.031 3 S CB 1.279 64.505 63.200 0.044 0.000 0.892 3 S HN 0.651 nan 8.310 nan 0.000 0.529 4 R N 1.531 122.068 120.500 0.061 0.000 2.120 4 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 4 R C 2.468 178.841 176.300 0.121 0.000 1.123 4 R CA 1.276 57.427 56.100 0.085 0.000 0.975 4 R CB -0.977 29.361 30.300 0.065 0.000 0.866 4 R HN 0.813 nan 8.270 nan 0.000 0.446 5 A N 1.777 124.652 122.820 0.091 0.000 1.898 5 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 5 A C 1.863 179.550 177.584 0.172 0.000 1.181 5 A CA 1.134 53.237 52.037 0.109 0.000 0.620 5 A CB -0.097 18.937 19.000 0.057 0.000 0.819 5 A HN 0.035 nan 8.150 nan 0.000 0.442 6 K N 0.197 120.670 120.400 0.121 0.000 2.097 6 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 6 K C 1.917 178.583 176.600 0.110 0.000 1.050 6 K CA 1.551 57.902 56.287 0.107 0.000 0.938 6 K CB -0.438 32.103 32.500 0.069 0.000 0.718 6 K HN 0.607 nan 8.250 nan 0.000 0.442 7 K N 0.290 120.757 120.400 0.112 0.000 2.032 7 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 7 K C 2.130 178.791 176.600 0.103 0.000 1.048 7 K CA 1.257 57.596 56.287 0.086 0.000 0.927 7 K CB -0.277 32.280 32.500 0.095 0.000 0.712 7 K HN 0.031 nan 8.250 nan 0.000 0.441 8 F N 2.138 122.139 119.950 0.084 0.000 2.126 8 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 8 F C 2.169 178.042 175.800 0.122 0.000 1.096 8 F CA 1.664 59.760 58.000 0.159 0.000 1.255 8 F CB -0.095 38.994 39.000 0.149 0.000 0.997 8 F HN 0.173 nan 8.300 nan 0.000 0.479 9 Q N 0.042 119.953 119.800 0.185 0.000 1.967 9 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 9 Q C 2.415 178.399 176.000 -0.028 0.000 0.985 9 Q CA 1.927 57.783 55.803 0.090 0.000 0.839 9 Q CB -0.584 28.233 28.738 0.132 0.000 0.906 9 Q HN 0.436 nan 8.270 nan 0.000 0.423 10 R N 0.872 121.363 120.500 -0.014 0.000 2.103 10 R HA -0.227 4.113 4.340 -0.000 0.000 0.242 10 R C 2.084 178.335 176.300 -0.080 0.000 1.142 10 R CA 1.963 58.045 56.100 -0.030 0.000 0.960 10 R CB -0.011 30.276 30.300 -0.023 0.000 0.858 10 R HN 0.343 nan 8.270 nan 0.000 0.439 11 Q N -1.696 117.952 119.800 -0.253 0.000 2.212 11 Q HA -0.071 4.269 4.340 -0.000 0.000 0.199 11 Q C 1.172 176.572 176.000 -0.999 0.000 0.950 11 Q CA 0.941 56.393 55.803 -0.585 0.000 0.863 11 Q CB 0.384 28.677 28.738 -0.742 0.000 0.944 11 Q HN 0.599 nan 8.270 nan 0.000 0.465 12 H N -2.055 116.701 119.070 -0.523 0.000 3.170 12 H HA 0.249 4.805 4.556 -0.000 0.000 0.264 12 H C 0.041 175.175 175.328 -0.323 0.000 1.113 12 H CA 0.035 55.684 56.048 -0.665 0.000 1.194 12 H CB 0.899 30.062 29.762 -1.000 0.000 1.553 12 H HN 0.105 nan 8.280 nan 0.000 0.538 13 M N 1.250 120.801 119.600 -0.081 0.000 2.238 13 M HA 0.195 4.675 4.480 -0.000 0.000 0.350 13 M C -0.287 176.051 176.300 0.063 0.000 1.138 13 M CA -0.084 55.237 55.300 0.034 0.000 1.040 13 M CB 1.666 34.305 32.600 0.064 0.000 1.639 13 M HN -0.018 nan 8.290 nan 0.000 0.451 14 D N 0.750 121.149 120.400 -0.001 0.000 3.100 14 D HA 0.249 4.889 4.640 -0.000 0.000 0.350 14 D C 0.475 176.713 176.300 -0.103 0.000 1.310 14 D CA 0.067 54.004 54.000 -0.104 0.000 0.741 14 D CB 0.555 41.204 40.800 -0.252 0.000 1.248 14 D HN 0.435 nan 8.370 nan 0.000 0.527 15 S N -0.159 115.531 115.700 -0.016 0.000 2.380 15 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 15 S C 0.814 175.433 174.600 0.032 0.000 1.043 15 S CA 1.101 59.317 58.200 0.027 0.000 1.038 15 S CB -0.029 63.202 63.200 0.051 0.000 0.872 15 S HN 0.447 nan 8.310 nan 0.000 0.456 16 D N 2.143 122.552 120.400 0.014 0.000 3.038 16 D HA 0.186 4.826 4.640 -0.000 0.000 0.243 16 D C -0.014 176.303 176.300 0.028 0.000 1.245 16 D CA 0.105 54.117 54.000 0.020 0.000 0.871 16 D CB -0.160 40.645 40.800 0.008 0.000 1.089 16 D HN 0.409 nan 8.370 nan 0.000 0.464 17 S N -1.356 114.386 115.700 0.069 0.000 2.569 17 S HA 0.369 4.839 4.470 -0.000 0.000 0.280 17 S C -0.182 174.524 174.600 0.177 0.000 1.111 17 S CA -0.902 57.371 58.200 0.121 0.000 0.887 17 S CB 2.374 65.666 63.200 0.153 0.000 1.095 17 S HN -0.017 nan 8.310 nan 0.000 0.476 18 S N 1.695 117.431 115.700 0.060 0.000 2.537 18 S HA 0.273 4.743 4.470 -0.000 0.000 0.286 18 S C -1.551 172.885 174.600 -0.274 0.000 1.299 18 S CA -0.864 57.292 58.200 -0.073 0.000 1.067 18 S CB 0.119 63.271 63.200 -0.080 0.000 0.864 18 S HN 0.589 nan 8.310 nan 0.000 0.494 19 P HA -0.011 nan 4.420 nan 0.000 0.215 19 P C 0.394 177.332 177.300 -0.603 0.000 1.157 19 P CA 0.874 63.484 63.100 -0.816 0.000 0.863 19 P CB 0.059 31.307 31.700 -0.752 0.000 0.787 20 S N 0.177 115.660 115.700 -0.361 0.000 3.456 20 S HA 0.111 4.581 4.470 -0.000 0.000 0.229 20 S C 0.317 174.785 174.600 -0.219 0.000 1.416 20 S CA -0.232 57.822 58.200 -0.242 0.000 1.197 20 S CB -1.457 61.650 63.200 -0.155 0.000 1.201 20 S HN 0.201 nan 8.310 nan 0.000 0.479 21 S N 2.013 117.517 115.700 -0.327 0.000 2.552 21 S HA 0.175 4.645 4.470 -0.000 0.000 0.289 21 S C 0.620 175.147 174.600 -0.122 0.000 1.304 21 S CA -0.815 57.211 58.200 -0.291 0.000 1.063 21 S CB 0.396 63.119 63.200 -0.796 0.000 0.848 21 S HN 0.528 nan 8.310 nan 0.000 0.499 22 S N 1.956 117.649 115.700 -0.013 0.000 2.645 22 S HA 0.310 4.780 4.470 -0.000 0.000 0.266 22 S C 1.325 175.971 174.600 0.076 0.000 1.258 22 S CA -0.328 57.885 58.200 0.022 0.000 0.990 22 S CB 0.791 64.008 63.200 0.027 0.000 0.967 22 S HN 1.196 nan 8.310 nan 0.000 0.556 23 S N -0.320 115.418 115.700 0.063 0.000 2.520 23 S HA -0.155 4.315 4.470 -0.000 0.000 0.249 23 S C 1.664 176.325 174.600 0.102 0.000 0.983 23 S CA 1.263 59.513 58.200 0.084 0.000 0.958 23 S CB -1.424 61.812 63.200 0.059 0.000 0.750 23 S HN 1.035 nan 8.310 nan 0.000 0.527 24 T N -1.826 112.785 114.554 0.095 0.000 3.043 24 T HA 0.002 4.352 4.350 -0.000 0.000 0.263 24 T C 1.433 176.189 174.700 0.094 0.000 1.094 24 T CA 0.372 62.519 62.100 0.078 0.000 1.127 24 T CB -0.690 68.209 68.868 0.051 0.000 0.905 24 T HN 0.450 nan 8.240 nan 0.000 0.490 25 Y N 1.432 121.726 120.300 -0.010 0.000 2.053 25 Y HA -0.205 4.345 4.550 -0.000 0.000 0.277 25 Y C 2.707 178.572 175.900 -0.058 0.000 1.159 25 Y CA 1.736 59.812 58.100 -0.039 0.000 1.125 25 Y CB -0.936 37.507 38.460 -0.028 0.000 0.969 25 Y HN 0.332 nan 8.280 nan 0.000 0.492 26 c N 1.144 119.827 118.600 0.138 0.000 2.413 26 c HA -0.210 4.360 4.570 -0.000 0.000 0.276 26 c C 2.487 176.508 174.090 -0.115 0.000 1.248 26 c CA 1.377 57.685 56.329 -0.034 0.000 1.742 26 c CB -1.420 41.166 42.510 0.126 0.000 2.017 26 c HN 0.664 nan 8.230 nan 0.000 0.481 27 N N 0.504 119.237 118.700 0.055 0.000 2.205 27 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 27 N C 1.773 177.266 175.510 -0.028 0.000 1.015 27 N CA 1.202 54.319 53.050 0.112 0.000 0.862 27 N CB -0.604 37.948 38.487 0.109 0.000 0.986 27 N HN 0.724 nan 8.380 nan 0.000 0.429 28 Q N 0.038 119.764 119.800 -0.124 0.000 1.969 28 Q HA -0.026 4.313 4.340 -0.000 0.000 0.198 28 Q C 1.920 177.748 176.000 -0.288 0.000 0.978 28 Q CA 0.920 56.611 55.803 -0.186 0.000 0.830 28 Q CB 0.056 28.667 28.738 -0.211 0.000 0.896 28 Q HN 0.119 nan 8.270 nan 0.000 0.431 29 M N 0.017 119.302 119.600 -0.525 0.000 2.080 29 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 29 M C 2.247 178.341 176.300 -0.343 0.000 1.068 29 M CA 1.410 56.319 55.300 -0.652 0.000 1.109 29 M CB -0.854 30.950 32.600 -1.327 0.000 1.342 29 M HN 0.384 nan 8.290 nan 0.000 0.405 30 M N -0.942 118.509 119.600 -0.249 0.000 2.149 30 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 30 M C 2.175 178.434 176.300 -0.067 0.000 1.064 30 M CA 1.604 56.811 55.300 -0.155 0.000 1.102 30 M CB -1.283 31.016 32.600 -0.501 0.000 1.369 30 M HN 0.305 nan 8.290 nan 0.000 0.408 31 R N 0.026 120.492 120.500 -0.057 0.000 2.062 31 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 31 R C 2.273 178.550 176.300 -0.038 0.000 1.128 31 R CA 1.179 57.272 56.100 -0.011 0.000 0.960 31 R CB 0.016 30.315 30.300 -0.002 0.000 0.855 31 R HN 0.264 nan 8.270 nan 0.000 0.432 32 R N -0.303 120.146 120.500 -0.085 0.000 2.115 32 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 32 R C 1.561 177.817 176.300 -0.072 0.000 1.111 32 R CA 0.833 56.881 56.100 -0.087 0.000 0.976 32 R CB 0.044 30.266 30.300 -0.130 0.000 0.870 32 R HN 0.036 nan 8.270 nan 0.000 0.445 33 R N 0.751 121.209 120.500 -0.070 0.000 2.335 33 R HA 0.102 4.442 4.340 -0.000 0.000 0.223 33 R C -0.328 175.959 176.300 -0.022 0.000 0.940 33 R CA -0.031 56.049 56.100 -0.034 0.000 1.086 33 R CB -1.005 29.313 30.300 0.031 0.000 1.073 33 R HN 0.388 nan 8.270 nan 0.000 0.504 34 N N 0.212 118.902 118.700 -0.016 0.000 2.756 34 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 34 N C -0.175 175.336 175.510 0.001 0.000 1.062 34 N CA 0.454 53.503 53.050 -0.002 0.000 0.696 34 N CB -0.808 37.676 38.487 -0.005 0.000 0.946 34 N HN 0.186 nan 8.380 nan 0.000 0.548 35 M N -0.210 119.396 119.600 0.010 0.000 2.596 35 M HA 0.092 4.572 4.480 -0.000 0.000 0.364 35 M C 1.192 177.546 176.300 0.089 0.000 1.158 35 M CA 0.175 55.484 55.300 0.015 0.000 0.940 35 M CB 0.540 33.115 32.600 -0.041 0.000 1.388 35 M HN 0.412 nan 8.290 nan 0.000 0.522 36 T N -4.653 109.973 114.554 0.120 0.000 3.048 36 T HA 0.163 4.513 4.350 -0.000 0.000 0.254 36 T C 0.563 175.435 174.700 0.286 0.000 0.942 36 T CA -0.278 61.950 62.100 0.214 0.000 0.931 36 T CB 0.034 69.036 68.868 0.222 0.000 1.220 36 T HN 0.260 nan 8.240 nan 0.000 0.503 37 Q N 2.287 122.204 119.800 0.196 0.000 2.317 37 Q HA 0.430 4.770 4.340 -0.000 0.000 0.286 37 Q C 1.158 177.213 176.000 0.092 0.000 1.198 37 Q CA 1.006 56.933 55.803 0.206 0.000 0.973 37 Q CB -0.145 28.657 28.738 0.105 0.000 1.207 37 Q HN 0.766 nan 8.270 nan 0.000 0.416 38 G N 2.282 111.055 108.800 -0.046 0.000 2.539 38 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.230 38 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.230 38 G C -0.669 173.656 174.900 -0.957 0.000 1.758 38 G CA -0.823 44.014 45.100 -0.439 0.000 1.433 38 G HN 0.410 nan 8.290 nan 0.000 0.494 39 R N 0.395 120.647 120.500 -0.412 0.000 2.534 39 R HA 0.571 4.911 4.340 -0.000 0.000 0.301 39 R C -0.032 176.259 176.300 -0.015 0.000 0.961 39 R CA -0.265 55.672 56.100 -0.272 0.000 0.871 39 R CB 1.022 31.229 30.300 -0.155 0.000 1.170 39 R HN 0.646 nan 8.270 nan 0.000 0.446 40 c N 2.384 121.054 118.600 0.117 0.000 2.611 40 c HA 0.036 4.606 4.570 -0.000 0.000 0.416 40 c C 1.240 175.412 174.090 0.137 0.000 1.366 40 c CA -0.045 56.389 56.329 0.174 0.000 1.761 40 c CB -0.430 42.145 42.510 0.108 0.000 2.619 40 c HN 0.534 nan 8.230 nan 0.000 0.606 41 K N 5.261 125.787 120.400 0.210 0.000 2.297 41 K HA 0.149 4.469 4.320 -0.000 0.000 0.286 41 K C -1.131 175.601 176.600 0.220 0.000 1.053 41 K CA -1.043 55.339 56.287 0.158 0.000 0.940 41 K CB 1.008 33.569 32.500 0.101 0.000 1.019 41 K HN 0.460 nan 8.250 nan 0.000 0.475 42 P HA -0.129 nan 4.420 nan 0.000 0.213 42 P C 0.109 177.504 177.300 0.160 0.000 1.170 42 P CA 0.714 63.887 63.100 0.122 0.000 0.889 42 P CB 0.269 32.012 31.700 0.071 0.000 0.782 43 V N -0.176 119.807 119.914 0.115 0.000 2.638 43 V HA 0.614 4.734 4.120 -0.000 0.000 0.306 43 V C -1.197 174.913 176.094 0.027 0.000 1.052 43 V CA -0.607 61.747 62.300 0.091 0.000 0.885 43 V CB 1.531 33.400 31.823 0.077 0.000 0.999 43 V HN 0.073 nan 8.190 nan 0.000 0.424 44 N N 3.054 121.723 118.700 -0.050 0.000 2.697 44 N HA 0.760 5.500 4.740 -0.000 0.000 0.272 44 N C -1.393 173.938 175.510 -0.299 0.000 1.381 44 N CA -0.267 52.663 53.050 -0.200 0.000 0.797 44 N CB 2.860 41.119 38.487 -0.381 0.000 1.523 44 N HN 0.628 nan 8.380 nan 0.000 0.518 45 T N 0.964 115.216 114.554 -0.504 0.000 3.032 45 T HA 0.477 4.827 4.350 -0.000 0.000 0.312 45 T C -1.520 172.761 174.700 -0.699 0.000 1.078 45 T CA -0.299 61.436 62.100 -0.609 0.000 1.028 45 T CB 0.239 68.485 68.868 -1.038 0.000 1.091 45 T HN 0.257 nan 8.240 nan 0.000 0.457 46 F N 1.672 121.496 119.950 -0.210 0.000 2.450 46 F HA 0.653 5.180 4.527 -0.000 0.000 0.332 46 F C 0.068 175.776 175.800 -0.153 0.000 1.093 46 F CA -1.003 56.890 58.000 -0.179 0.000 1.003 46 F CB 1.575 40.522 39.000 -0.089 0.000 1.151 46 F HN 0.186 nan 8.300 nan 0.000 0.474 47 V N 2.785 122.728 119.914 0.049 0.000 2.384 47 V HA 0.213 4.333 4.120 -0.000 0.000 0.287 47 V C -0.679 175.437 176.094 0.038 0.000 1.020 47 V CA -0.921 61.439 62.300 0.100 0.000 0.850 47 V CB 1.011 32.935 31.823 0.169 0.000 0.987 47 V HN 0.604 nan 8.190 nan 0.000 0.436 48 H N 3.576 122.725 119.070 0.132 0.000 2.855 48 H HA 0.508 5.064 4.556 -0.000 0.000 0.238 48 H C -0.180 175.226 175.328 0.131 0.000 1.847 48 H CA -0.019 56.091 56.048 0.102 0.000 1.368 48 H CB -0.103 29.686 29.762 0.045 0.000 1.758 48 H HN 0.538 nan 8.280 nan 0.000 0.546 49 E N 1.143 121.452 120.200 0.181 0.000 2.372 49 E HA 0.270 4.620 4.350 -0.000 0.000 0.279 49 E C -2.790 173.883 176.600 0.122 0.000 0.946 49 E CA -2.404 54.092 56.400 0.159 0.000 0.769 49 E CB 1.877 31.672 29.700 0.158 0.000 1.230 49 E HN 0.157 nan 8.360 nan 0.000 0.442 50 P HA -0.000 nan 4.420 nan 0.000 0.268 50 P C 1.086 178.445 177.300 0.100 0.000 1.208 50 P CA -0.315 62.837 63.100 0.086 0.000 0.777 50 P CB 0.588 32.330 31.700 0.070 0.000 0.875 51 L N 4.939 126.221 121.223 0.098 0.000 2.081 51 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 51 L C 1.879 178.811 176.870 0.105 0.000 1.080 51 L CA 2.014 56.925 54.840 0.118 0.000 0.754 51 L CB -1.260 40.863 42.059 0.107 0.000 0.893 51 L HN 0.298 nan 8.230 nan 0.000 0.433 52 V N -3.752 116.210 119.914 0.080 0.000 2.594 52 V HA -0.196 3.924 4.120 -0.000 0.000 0.253 52 V C 2.082 178.220 176.094 0.074 0.000 1.069 52 V CA 1.846 64.186 62.300 0.068 0.000 1.082 52 V CB -1.088 30.762 31.823 0.045 0.000 0.680 52 V HN 0.383 nan 8.190 nan 0.000 0.469 53 D N 0.932 121.382 120.400 0.083 0.000 2.123 53 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 53 D C 2.289 178.648 176.300 0.097 0.000 0.976 53 D CA 1.625 55.676 54.000 0.085 0.000 0.831 53 D CB -0.179 40.674 40.800 0.087 0.000 0.974 53 D HN 0.474 nan 8.370 nan 0.000 0.469 54 V N 1.038 121.024 119.914 0.119 0.000 2.427 54 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 54 V C 2.414 178.542 176.094 0.057 0.000 1.051 54 V CA 1.408 63.785 62.300 0.129 0.000 1.048 54 V CB -0.538 31.425 31.823 0.234 0.000 0.666 54 V HN 0.172 nan 8.190 nan 0.000 0.456 55 Q N 0.150 119.990 119.800 0.066 0.000 2.170 55 Q HA -0.240 4.100 4.340 -0.000 0.000 0.203 55 Q C 2.139 178.225 176.000 0.143 0.000 0.976 55 Q CA 1.717 57.554 55.803 0.055 0.000 0.858 55 Q CB -0.347 28.445 28.738 0.092 0.000 0.907 55 Q HN 0.685 nan 8.270 nan 0.000 0.433 56 N N 0.106 118.897 118.700 0.150 0.000 2.364 56 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 56 N C 1.362 176.977 175.510 0.175 0.000 1.022 56 N CA 0.584 53.761 53.050 0.212 0.000 0.883 56 N CB 0.122 38.673 38.487 0.106 0.000 0.965 56 N HN -0.005 nan 8.380 nan 0.000 0.438 57 V N -0.369 119.573 119.914 0.047 0.000 2.515 57 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 57 V C 2.024 177.963 176.094 -0.259 0.000 1.058 57 V CA 1.162 63.445 62.300 -0.029 0.000 1.064 57 V CB -0.680 31.136 31.823 -0.012 0.000 0.675 57 V HN 0.512 nan 8.190 nan 0.000 0.461 58 c N -0.201 118.101 118.600 -0.497 0.000 2.460 58 c HA -0.020 4.550 4.570 -0.000 0.000 0.291 58 c C 1.704 174.868 174.090 -1.543 0.000 1.493 58 c CA 0.542 56.130 56.329 -1.234 0.000 1.748 58 c CB -1.919 39.917 42.510 -1.124 0.000 1.656 58 c HN 0.596 nan 8.230 nan 0.000 0.576 59 F N -0.600 119.117 119.950 -0.388 0.000 2.729 59 F HA 0.208 4.735 4.527 -0.000 0.000 0.315 59 F C 1.456 177.210 175.800 -0.077 0.000 1.102 59 F CA -0.252 57.634 58.000 -0.190 0.000 1.204 59 F CB -0.228 38.715 39.000 -0.095 0.000 1.052 59 F HN 0.238 nan 8.300 nan 0.000 0.551 60 Q N -0.099 119.722 119.800 0.035 0.000 3.042 60 Q HA 0.193 4.533 4.340 -0.000 0.000 0.201 60 Q C 0.043 176.155 176.000 0.187 0.000 1.156 60 Q CA -0.851 55.021 55.803 0.115 0.000 0.440 60 Q CB 0.301 29.096 28.738 0.096 0.000 5.406 60 Q HN 0.065 nan 8.270 nan 0.000 0.316 61 E N 2.020 122.311 120.200 0.153 0.000 2.265 61 E HA 0.025 4.375 4.350 -0.000 0.000 0.272 61 E C -0.938 175.741 176.600 0.132 0.000 1.067 61 E CA 0.067 56.540 56.400 0.123 0.000 0.900 61 E CB 0.605 30.329 29.700 0.041 0.000 1.017 61 E HN 0.152 nan 8.360 nan 0.000 0.431 62 K N 3.288 123.731 120.400 0.071 0.000 2.298 62 K HA 0.208 4.528 4.320 -0.000 0.000 0.280 62 K C -0.453 176.055 176.600 -0.154 0.000 1.032 62 K CA -0.409 55.783 56.287 -0.159 0.000 0.958 62 K CB 0.705 33.113 32.500 -0.154 0.000 0.978 62 K HN 0.375 nan 8.250 nan 0.000 0.472 63 V N -0.433 119.346 119.914 -0.225 0.000 3.206 63 V HA 0.422 4.541 4.120 -0.000 0.000 0.305 63 V C -0.493 175.502 176.094 -0.165 0.000 1.257 63 V CA -1.105 61.105 62.300 -0.150 0.000 1.057 63 V CB 1.654 33.411 31.823 -0.110 0.000 1.075 63 V HN 0.699 nan 8.190 nan 0.000 0.443 64 T N 1.318 115.805 114.554 -0.112 0.000 2.901 64 T HA 0.332 4.682 4.350 -0.000 0.000 0.301 64 T C 0.184 174.832 174.700 -0.086 0.000 1.012 64 T CA 0.075 62.118 62.100 -0.095 0.000 1.135 64 T CB 0.400 69.229 68.868 -0.066 0.000 0.936 64 T HN 0.944 nan 8.240 nan 0.000 0.539 65 c N 3.165 121.718 118.600 -0.078 0.000 2.604 65 c HA 0.200 4.770 4.570 -0.000 0.000 0.396 65 c C 2.380 176.455 174.090 -0.026 0.000 1.282 65 c CA -0.656 55.645 56.329 -0.048 0.000 2.292 65 c CB 0.373 42.858 42.510 -0.042 0.000 2.633 65 c HN 1.052 nan 8.230 nan 0.000 0.620 66 K N 1.967 122.369 120.400 0.003 0.000 2.113 66 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 66 K C 1.431 178.031 176.600 -0.000 0.000 1.047 66 K CA 2.294 58.588 56.287 0.012 0.000 0.928 66 K CB -0.128 32.403 32.500 0.051 0.000 0.716 66 K HN 0.857 nan 8.250 nan 0.000 0.446 67 N N -0.815 117.878 118.700 -0.012 0.000 2.314 67 N HA 0.034 4.774 4.740 -0.000 0.000 0.200 67 N C 0.879 176.371 175.510 -0.029 0.000 1.135 67 N CA 0.898 53.933 53.050 -0.024 0.000 0.835 67 N CB 0.601 39.062 38.487 -0.043 0.000 0.989 67 N HN 0.401 nan 8.380 nan 0.000 0.478 68 G N -0.321 108.460 108.800 -0.031 0.000 2.241 68 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.244 68 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.244 68 G C -0.054 174.820 174.900 -0.043 0.000 0.998 68 G CA 0.256 45.336 45.100 -0.034 0.000 0.621 68 G HN 0.605 nan 8.290 nan 0.000 0.519 69 Q N 0.219 119.990 119.800 -0.047 0.000 2.474 69 Q HA 0.445 4.785 4.340 -0.000 0.000 0.256 69 Q C 1.690 177.647 176.000 -0.070 0.000 1.048 69 Q CA 0.811 56.582 55.803 -0.053 0.000 0.922 69 Q CB 0.497 29.202 28.738 -0.054 0.000 1.288 69 Q HN 0.443 nan 8.270 nan 0.000 0.484 70 G N 1.228 109.982 108.800 -0.076 0.000 2.796 70 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.210 70 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.210 70 G C 0.309 175.100 174.900 -0.182 0.000 1.146 70 G CA -0.034 44.999 45.100 -0.110 0.000 0.779 70 G HN 0.773 nan 8.290 nan 0.000 0.535 71 N N 0.808 119.421 118.700 -0.145 0.000 2.878 71 N HA 0.113 4.853 4.740 -0.000 0.000 0.282 71 N C -0.407 174.914 175.510 -0.315 0.000 1.284 71 N CA -0.230 52.704 53.050 -0.193 0.000 1.053 71 N CB -0.594 37.916 38.487 0.038 0.000 1.382 71 N HN -0.034 nan 8.380 nan 0.000 0.529 72 c N 0.532 118.860 118.600 -0.452 0.000 2.454 72 c HA 0.606 5.175 4.570 -0.000 0.000 0.336 72 c C -0.596 173.142 174.090 -0.588 0.000 1.189 72 c CA -0.514 55.615 56.329 -0.334 0.000 1.877 72 c CB 0.097 42.503 42.510 -0.173 0.000 2.348 72 c HN 0.493 nan 8.230 nan 0.000 0.508 73 Y N 0.624 120.857 120.300 -0.112 0.000 2.492 73 Y HA 0.487 5.037 4.550 -0.000 0.000 0.346 73 Y C -0.052 175.788 175.900 -0.100 0.000 0.997 73 Y CA -0.707 57.336 58.100 -0.095 0.000 1.025 73 Y CB 1.314 39.711 38.460 -0.106 0.000 1.263 73 Y HN 0.505 nan 8.280 nan 0.000 0.454 74 K N 2.283 122.726 120.400 0.073 0.000 2.274 74 K HA 0.493 4.813 4.320 -0.000 0.000 0.262 74 K C -0.418 176.219 176.600 0.062 0.000 0.961 74 K CA -0.580 55.719 56.287 0.020 0.000 0.833 74 K CB 0.976 33.454 32.500 -0.037 0.000 1.102 74 K HN 0.806 nan 8.250 nan 0.000 0.436 75 S N 3.294 119.050 115.700 0.093 0.000 2.558 75 S HA 0.022 4.492 4.470 -0.000 0.000 0.288 75 S C 0.666 175.377 174.600 0.184 0.000 1.318 75 S CA -0.448 57.834 58.200 0.136 0.000 1.056 75 S CB 0.707 63.998 63.200 0.151 0.000 0.853 75 S HN 0.689 nan 8.310 nan 0.000 0.505 76 N N 1.328 120.114 118.700 0.145 0.000 2.396 76 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 76 N C 0.616 176.284 175.510 0.264 0.000 1.028 76 N CA 0.918 54.046 53.050 0.130 0.000 0.893 76 N CB -0.302 38.238 38.487 0.088 0.000 0.967 76 N HN 0.845 nan 8.380 nan 0.000 0.440 77 S N -1.022 114.831 115.700 0.255 0.000 2.677 77 S HA 0.593 5.063 4.470 -0.000 0.000 0.304 77 S C -0.022 174.454 174.600 -0.207 0.000 1.108 77 S CA -0.903 57.368 58.200 0.119 0.000 0.944 77 S CB 2.085 65.302 63.200 0.029 0.000 1.127 77 S HN 0.135 nan 8.310 nan 0.000 0.511 78 S N 0.838 116.231 115.700 -0.512 0.000 2.586 78 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 78 S C -0.307 174.130 174.600 -0.271 0.000 1.281 78 S CA -0.733 57.122 58.200 -0.575 0.000 1.035 78 S CB 0.031 62.929 63.200 -0.503 0.000 0.962 78 S HN 0.761 nan 8.310 nan 0.000 0.512 79 M N 1.701 121.191 119.600 -0.184 0.000 2.644 79 M HA 0.360 4.840 4.480 -0.000 0.000 0.304 79 M C -0.767 175.470 176.300 -0.105 0.000 1.215 79 M CA -0.696 54.533 55.300 -0.119 0.000 0.871 79 M CB 1.912 34.530 32.600 0.031 0.000 1.740 79 M HN 0.714 nan 8.290 nan 0.000 0.464 80 H N 3.153 122.256 119.070 0.055 0.000 2.878 80 H HA 0.433 4.989 4.556 -0.000 0.000 0.290 80 H C -0.658 174.770 175.328 0.166 0.000 1.065 80 H CA 0.369 56.448 56.048 0.053 0.000 1.477 80 H CB -0.086 29.689 29.762 0.021 0.000 1.484 80 H HN 0.546 nan 8.280 nan 0.000 0.504 81 I N -0.370 120.351 120.570 0.252 0.000 3.174 81 I HA 0.574 4.744 4.170 -0.000 0.000 0.313 81 I C -0.717 175.528 176.117 0.214 0.000 1.155 81 I CA -0.884 60.579 61.300 0.271 0.000 0.977 81 I CB 2.774 40.869 38.000 0.159 0.000 1.248 81 I HN 0.164 nan 8.210 nan 0.000 0.453 82 T N 1.581 116.273 114.554 0.229 0.000 2.937 82 T HA 0.361 4.711 4.350 -0.000 0.000 0.297 82 T C -1.228 173.564 174.700 0.153 0.000 0.991 82 T CA -0.410 61.793 62.100 0.171 0.000 0.990 82 T CB 1.187 70.165 68.868 0.183 0.000 0.991 82 T HN 0.523 nan 8.240 nan 0.000 0.440 83 D N 1.638 122.095 120.400 0.096 0.000 2.175 83 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 83 D C -0.484 175.882 176.300 0.108 0.000 1.047 83 D CA -0.259 53.776 54.000 0.058 0.000 0.883 83 D CB 1.347 42.175 40.800 0.047 0.000 1.180 83 D HN 0.488 nan 8.370 nan 0.000 0.438 84 c N 2.399 121.048 118.600 0.081 0.000 2.369 84 c HA 0.582 5.152 4.570 -0.000 0.000 0.322 84 c C 0.316 174.527 174.090 0.202 0.000 1.258 84 c CA -0.810 55.595 56.329 0.126 0.000 1.487 84 c CB 0.742 43.225 42.510 -0.044 0.000 2.165 84 c HN 0.498 nan 8.230 nan 0.000 0.483 85 R N 2.310 122.991 120.500 0.302 0.000 2.575 85 R HA 0.602 4.942 4.340 -0.000 0.000 0.293 85 R C -1.032 175.406 176.300 0.229 0.000 0.983 85 R CA -0.770 55.481 56.100 0.252 0.000 0.887 85 R CB 1.057 31.437 30.300 0.133 0.000 1.184 85 R HN 0.719 nan 8.270 nan 0.000 0.445 86 L N 3.590 124.865 121.223 0.086 0.000 2.559 86 L HA 0.072 4.412 4.340 -0.000 0.000 0.274 86 L C 0.093 176.891 176.870 -0.119 0.000 1.205 86 L CA 0.988 55.694 54.840 -0.223 0.000 0.907 86 L CB 0.922 42.877 42.059 -0.174 0.000 1.153 86 L HN 0.763 nan 8.230 nan 0.000 0.490 87 T N 1.160 115.620 114.554 -0.157 0.000 2.889 87 T HA 0.205 4.555 4.350 -0.000 0.000 0.291 87 T C 1.029 175.686 174.700 -0.072 0.000 0.995 87 T CA -0.713 61.344 62.100 -0.071 0.000 1.092 87 T CB 0.516 69.355 68.868 -0.049 0.000 0.954 87 T HN 0.631 nan 8.240 nan 0.000 0.506 88 N N 2.139 120.815 118.700 -0.039 0.000 2.635 88 N HA -0.012 4.728 4.740 -0.000 0.000 0.191 88 N C 1.771 177.262 175.510 -0.031 0.000 1.155 88 N CA 0.831 53.863 53.050 -0.031 0.000 0.927 88 N CB -0.282 38.195 38.487 -0.015 0.000 0.976 88 N HN 0.924 nan 8.380 nan 0.000 0.448 89 G N -0.669 108.109 108.800 -0.038 0.000 2.777 89 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.211 89 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.211 89 G C 0.456 175.329 174.900 -0.045 0.000 1.149 89 G CA -0.183 44.897 45.100 -0.034 0.000 0.785 89 G HN 0.112 nan 8.290 nan 0.000 0.536 90 S N 0.089 115.748 115.700 -0.068 0.000 2.549 90 S HA 0.423 4.893 4.470 -0.000 0.000 0.283 90 S C 0.181 174.754 174.600 -0.046 0.000 1.320 90 S CA -0.036 58.114 58.200 -0.083 0.000 1.058 90 S CB 1.284 64.392 63.200 -0.153 0.000 0.882 90 S HN 0.420 nan 8.310 nan 0.000 0.498 91 R N 2.178 122.657 120.500 -0.036 0.000 2.631 91 R HA 0.165 4.505 4.340 -0.000 0.000 0.289 91 R C -1.440 174.865 176.300 0.007 0.000 1.303 91 R CA -0.607 55.494 56.100 0.002 0.000 0.989 91 R CB 0.491 30.788 30.300 -0.006 0.000 1.208 91 R HN 0.695 nan 8.270 nan 0.000 0.461 92 Y N 6.028 126.310 120.300 -0.029 0.000 3.119 92 Y HA -0.094 4.456 4.550 -0.000 0.000 0.348 92 Y C -1.250 174.644 175.900 -0.011 0.000 1.267 92 Y CA -0.100 57.989 58.100 -0.017 0.000 1.578 92 Y CB 0.843 39.297 38.460 -0.009 0.000 1.198 92 Y HN 0.560 nan 8.280 nan 0.000 0.615 93 P HA -0.072 nan 4.420 nan 0.000 0.236 93 P C -0.817 176.175 177.300 -0.512 0.000 1.177 93 P CA 0.715 62.981 63.100 -1.390 0.000 0.773 93 P CB 0.061 31.149 31.700 -1.021 0.000 0.878 94 N N 0.603 119.132 118.700 -0.285 0.000 2.434 94 N HA 0.113 4.853 4.740 -0.000 0.000 0.273 94 N C -0.515 174.928 175.510 -0.111 0.000 1.210 94 N CA -0.373 52.587 53.050 -0.151 0.000 0.992 94 N CB -0.149 38.274 38.487 -0.107 0.000 1.355 94 N HN 0.134 nan 8.380 nan 0.000 0.495 95 c N 2.718 121.270 118.600 -0.080 0.000 2.206 95 c HA 0.552 5.122 4.570 -0.000 0.000 0.324 95 c C 0.967 174.973 174.090 -0.140 0.000 1.120 95 c CA -0.932 55.335 56.329 -0.102 0.000 1.546 95 c CB -1.320 41.209 42.510 0.033 0.000 2.023 95 c HN 0.602 nan 8.230 nan 0.000 0.448 96 A N 3.022 125.709 122.820 -0.221 0.000 2.282 96 A HA 0.877 5.197 4.320 -0.000 0.000 0.319 96 A C -1.112 176.270 177.584 -0.335 0.000 1.121 96 A CA -0.206 51.756 52.037 -0.125 0.000 0.836 96 A CB 0.636 19.600 19.000 -0.061 0.000 1.146 96 A HN 0.764 nan 8.150 nan 0.000 0.494 97 Y N -0.711 119.608 120.300 0.031 0.000 2.605 97 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 97 Y C 0.371 176.301 175.900 0.050 0.000 1.036 97 Y CA -0.673 57.454 58.100 0.045 0.000 1.065 97 Y CB 1.782 40.278 38.460 0.061 0.000 1.288 97 Y HN 0.763 nan 8.280 nan 0.000 0.481 98 R N 0.759 121.402 120.500 0.238 0.000 2.265 98 R HA 0.494 4.834 4.340 -0.000 0.000 0.319 98 R C -1.345 175.064 176.300 0.182 0.000 1.006 98 R CA -0.190 56.004 56.100 0.156 0.000 0.880 98 R CB 0.694 31.062 30.300 0.112 0.000 1.077 98 R HN 0.714 nan 8.270 nan 0.000 0.454 99 T N 2.799 117.443 114.554 0.149 0.000 2.756 99 T HA 0.214 4.564 4.350 -0.000 0.000 0.290 99 T C -0.610 174.146 174.700 0.093 0.000 0.985 99 T CA -0.270 61.919 62.100 0.148 0.000 0.955 99 T CB 1.364 70.330 68.868 0.162 0.000 0.930 99 T HN 0.415 nan 8.240 nan 0.000 0.451 100 S N 5.659 121.410 115.700 0.085 0.000 2.269 100 S HA 0.377 4.847 4.470 -0.000 0.000 0.194 100 S C -2.492 172.130 174.600 0.036 0.000 1.547 100 S CA -1.307 56.925 58.200 0.053 0.000 1.186 100 S CB 0.541 63.776 63.200 0.058 0.000 1.069 100 S HN 0.462 nan 8.310 nan 0.000 0.473 101 P HA 0.282 nan 4.420 nan 0.000 0.286 101 P C -0.749 176.537 177.300 -0.023 0.000 1.321 101 P CA -0.345 62.727 63.100 -0.047 0.000 0.790 101 P CB 0.622 32.228 31.700 -0.156 0.000 0.897 102 K N 2.358 122.768 120.400 0.016 0.000 2.213 102 K HA 0.577 4.897 4.320 -0.000 0.000 0.254 102 K C -0.992 175.633 176.600 0.043 0.000 1.062 102 K CA -1.013 55.289 56.287 0.026 0.000 0.884 102 K CB 1.589 34.106 32.500 0.029 0.000 1.437 102 K HN 0.156 nan 8.250 nan 0.000 0.464 103 E N 0.844 121.049 120.200 0.008 0.000 2.185 103 E HA 0.381 4.731 4.350 -0.000 0.000 0.261 103 E C -1.003 175.558 176.600 -0.065 0.000 0.879 103 E CA -0.887 55.478 56.400 -0.058 0.000 0.756 103 E CB 1.636 31.261 29.700 -0.125 0.000 1.152 103 E HN 0.308 nan 8.360 nan 0.000 0.416 104 R N 1.153 121.616 120.500 -0.063 0.000 2.781 104 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 104 R C -0.497 175.750 176.300 -0.088 0.000 1.025 104 R CA -0.903 55.168 56.100 -0.050 0.000 0.914 104 R CB 1.055 31.388 30.300 0.054 0.000 1.236 104 R HN 0.552 nan 8.270 nan 0.000 0.465 105 H N 1.368 120.455 119.070 0.028 0.000 2.615 105 H HA 0.394 4.949 4.556 -0.000 0.000 0.363 105 H C 0.347 175.693 175.328 0.031 0.000 1.148 105 H CA 0.111 56.172 56.048 0.022 0.000 1.401 105 H CB 1.159 30.925 29.762 0.007 0.000 1.461 105 H HN 0.417 nan 8.280 nan 0.000 0.588 106 I N -0.312 120.338 120.570 0.133 0.000 2.740 106 I HA 0.535 4.705 4.170 -0.000 0.000 0.303 106 I C -0.620 175.431 176.117 -0.110 0.000 1.044 106 I CA -0.990 60.317 61.300 0.011 0.000 1.064 106 I CB 2.145 40.206 38.000 0.101 0.000 1.249 106 I HN 0.279 nan 8.210 nan 0.000 0.433 107 I N 4.961 125.327 120.570 -0.340 0.000 2.465 107 I HA 0.600 4.770 4.170 -0.000 0.000 0.291 107 I C -0.561 175.283 176.117 -0.455 0.000 1.014 107 I CA -0.975 60.154 61.300 -0.285 0.000 1.093 107 I CB 2.126 39.990 38.000 -0.226 0.000 1.267 107 I HN 0.585 nan 8.210 nan 0.000 0.431 108 V N 2.418 122.182 119.914 -0.251 0.000 3.078 108 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 108 V C -0.349 175.691 176.094 -0.090 0.000 1.138 108 V CA -0.734 61.422 62.300 -0.239 0.000 1.007 108 V CB 1.702 33.398 31.823 -0.211 0.000 1.045 108 V HN 0.768 nan 8.190 nan 0.000 0.432 109 A N 1.312 124.105 122.820 -0.044 0.000 2.303 109 A HA 0.864 5.183 4.320 -0.000 0.000 0.317 109 A C -0.159 177.359 177.584 -0.109 0.000 1.149 109 A CA -0.331 51.707 52.037 0.001 0.000 0.822 109 A CB 0.819 19.874 19.000 0.092 0.000 1.131 109 A HN 1.295 nan 8.150 nan 0.000 0.493 110 c N 0.476 118.988 118.600 -0.147 0.000 2.802 110 c HA 0.922 5.492 4.570 -0.000 0.000 0.307 110 c C -0.321 173.429 174.090 -0.567 0.000 1.222 110 c CA -0.393 55.631 56.329 -0.508 0.000 1.580 110 c CB 1.381 43.355 42.510 -0.894 0.000 2.119 110 c HN 1.088 nan 8.230 nan 0.000 0.479 111 E N 0.501 120.330 120.200 -0.619 0.000 2.417 111 E HA 0.579 4.929 4.350 -0.000 0.000 0.280 111 E C -0.316 176.275 176.600 -0.016 0.000 1.112 111 E CA -0.072 56.235 56.400 -0.154 0.000 0.863 111 E CB 0.935 30.621 29.700 -0.022 0.000 1.346 111 E HN 1.873 nan 8.360 nan 0.000 0.443 112 G N 0.321 109.222 108.800 0.169 0.000 2.627 112 G HA2 0.106 4.066 3.960 -0.000 0.000 0.214 112 G HA3 0.106 4.066 3.960 -0.000 0.000 0.214 112 G C -0.685 174.321 174.900 0.177 0.000 1.331 112 G CA -0.252 44.927 45.100 0.131 0.000 0.891 112 G HN 1.135 nan 8.290 nan 0.000 0.539 113 S N 1.243 117.010 115.700 0.112 0.000 2.721 113 S HA 0.657 5.127 4.470 -0.000 0.000 0.264 113 S C -1.204 173.444 174.600 0.080 0.000 1.161 113 S CA 0.090 58.353 58.200 0.104 0.000 1.113 113 S CB 0.724 63.969 63.200 0.074 0.000 1.079 113 S HN 0.981 nan 8.310 nan 0.000 0.479 114 P HA 0.108 nan 4.420 nan 0.000 0.271 114 P C -1.106 176.297 177.300 0.173 0.000 1.238 114 P CA -0.347 62.834 63.100 0.135 0.000 0.794 114 P CB 0.350 32.120 31.700 0.117 0.000 0.959 115 Y N 1.204 121.537 120.300 0.055 0.000 2.595 115 Y HA 0.364 4.914 4.550 -0.000 0.000 0.347 115 Y C 0.306 176.143 175.900 -0.104 0.000 1.025 115 Y CA -0.457 57.617 58.100 -0.043 0.000 1.295 115 Y CB 0.219 38.621 38.460 -0.097 0.000 1.147 115 Y HN 0.248 nan 8.280 nan 0.000 0.515 116 V N 3.131 122.875 119.914 -0.284 0.000 3.155 116 V HA 0.734 4.854 4.120 -0.000 0.000 0.313 116 V C -2.984 172.842 176.094 -0.446 0.000 1.162 116 V CA -3.454 58.665 62.300 -0.302 0.000 1.048 116 V CB 1.828 33.569 31.823 -0.136 0.000 1.092 116 V HN 0.450 nan 8.190 nan 0.000 0.447 117 P HA 0.330 nan 4.420 nan 0.000 0.271 117 P C 0.267 177.185 177.300 -0.637 0.000 1.220 117 P CA 0.187 62.829 63.100 -0.763 0.000 0.768 117 P CB 0.980 31.863 31.700 -1.363 0.000 0.848 118 V N -0.105 119.618 119.914 -0.319 0.000 3.330 118 V HA 0.445 4.565 4.120 -0.000 0.000 0.309 118 V C -0.278 175.970 176.094 0.256 0.000 1.481 118 V CA -0.024 62.274 62.300 -0.003 0.000 1.068 118 V CB -0.824 30.997 31.823 -0.002 0.000 0.935 118 V HN 0.605 nan 8.190 nan 0.000 0.453 119 H N -0.178 118.974 119.070 0.137 0.000 3.140 119 H HA 0.493 5.049 4.556 -0.000 0.000 0.336 119 H C -2.184 173.282 175.328 0.229 0.000 1.142 119 H CA -0.798 55.396 56.048 0.243 0.000 1.308 119 H CB 1.532 31.345 29.762 0.086 0.000 1.970 119 H HN 0.142 nan 8.280 nan 0.000 0.521 120 F N 4.700 124.316 119.950 -0.556 0.000 2.390 120 F HA 0.236 4.763 4.527 -0.000 0.000 0.361 120 F C 0.567 175.797 175.800 -0.950 0.000 1.124 120 F CA -0.158 57.454 58.000 -0.646 0.000 1.149 120 F CB 0.852 39.212 39.000 -1.066 0.000 1.160 120 F HN 0.787 nan 8.300 nan 0.000 0.501 121 D N 3.563 123.405 120.400 -0.930 0.000 2.262 121 D HA 0.366 5.006 4.640 -0.000 0.000 0.212 121 D C -0.045 176.095 176.300 -0.267 0.000 0.964 121 D CA 1.158 54.886 54.000 -0.454 0.000 0.875 121 D CB 0.465 41.169 40.800 -0.161 0.000 0.996 121 D HN 0.612 nan 8.370 nan 0.000 0.497 122 A N -1.221 121.301 122.820 -0.497 0.000 2.415 122 A HA 0.548 4.868 4.320 -0.000 0.000 0.294 122 A C -1.432 176.039 177.584 -0.187 0.000 1.019 122 A CA -0.256 51.677 52.037 -0.172 0.000 0.603 122 A CB 0.419 19.374 19.000 -0.076 0.000 1.382 122 A HN 0.187 nan 8.150 nan 0.000 0.483 123 S N -0.634 115.104 115.700 0.063 0.000 2.548 123 S HA 0.821 5.291 4.470 -0.000 0.000 0.286 123 S C -0.929 173.718 174.600 0.078 0.000 1.098 123 S CA -0.611 57.655 58.200 0.110 0.000 0.930 123 S CB 1.496 64.835 63.200 0.231 0.000 1.070 123 S HN 1.585 nan 8.310 nan 0.000 0.480 124 V N 1.683 121.654 119.914 0.095 0.000 2.628 124 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 124 V C -0.310 175.864 176.094 0.134 0.000 1.045 124 V CA -0.638 61.716 62.300 0.091 0.000 0.905 124 V CB 1.662 33.520 31.823 0.058 0.000 0.997 124 V HN 1.049 nan 8.190 nan 0.000 0.436 125 E N 2.595 122.853 120.200 0.097 0.000 2.183 125 E HA 0.346 4.696 4.350 -0.000 0.000 0.250 125 E C -0.787 175.864 176.600 0.085 0.000 0.901 125 E CA -0.408 56.050 56.400 0.097 0.000 0.741 125 E CB 0.780 30.517 29.700 0.062 0.000 1.182 125 E HN 0.874 nan 8.360 nan 0.000 0.425 126 D N 1.951 122.424 120.400 0.121 0.000 2.479 126 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 126 D C -0.165 176.179 176.300 0.072 0.000 1.177 126 D CA -0.228 53.811 54.000 0.066 0.000 0.830 126 D CB 0.393 41.197 40.800 0.007 0.000 1.014 126 D HN 0.199 nan 8.370 nan 0.000 0.503 127 S N 0.000 115.751 115.700 0.085 0.000 2.498 127 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 127 S CA 0.000 58.237 58.200 0.063 0.000 1.107 127 S CB 0.000 63.250 63.200 0.083 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517