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 3dkd_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.907 176.870 0.062 0.000 1.165 1 L CA 0.000 54.877 54.840 0.061 0.000 0.813 1 L CB 0.000 42.090 42.059 0.051 0.000 0.961 2 Q N 3.182 123.029 119.800 0.079 0.000 2.399 2 Q HA 0.714 5.054 4.340 -0.000 0.000 0.276 2 Q C -0.954 175.086 176.000 0.066 0.000 1.098 2 Q CA -1.053 54.788 55.803 0.063 0.000 0.827 2 Q CB 2.968 31.739 28.738 0.055 0.000 1.386 2 Q HN 0.465 nan 8.270 nan 0.000 0.443 3 R N 0.382 120.911 120.500 0.049 0.000 2.562 3 R HA 0.552 4.891 4.340 -0.000 0.000 0.298 3 R C -0.762 175.562 176.300 0.040 0.000 0.961 3 R CA -0.436 55.690 56.100 0.044 0.000 0.881 3 R CB 2.142 32.458 30.300 0.028 0.000 1.159 3 R HN 0.427 nan 8.270 nan 0.000 0.450 4 T N 2.262 116.841 114.554 0.041 0.000 2.907 4 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 4 T C -1.349 173.407 174.700 0.093 0.000 1.043 4 T CA -0.699 61.431 62.100 0.050 0.000 1.003 4 T CB 1.216 70.078 68.868 -0.010 0.000 1.084 4 T HN 0.223 nan 8.240 nan 0.000 0.483 5 L N 5.257 126.564 121.223 0.140 0.000 2.282 5 L HA 0.712 5.052 4.340 -0.000 0.000 0.288 5 L C -1.190 175.806 176.870 0.210 0.000 1.033 5 L CA -0.422 54.538 54.840 0.200 0.000 0.807 5 L CB 0.984 43.230 42.059 0.311 0.000 1.209 5 L HN 0.453 nan 8.230 nan 0.000 0.423 6 V N 6.353 126.373 119.914 0.177 0.000 2.555 6 V HA 0.492 4.612 4.120 -0.000 0.000 0.302 6 V C 0.041 176.183 176.094 0.079 0.000 1.038 6 V CA -0.661 61.744 62.300 0.175 0.000 0.887 6 V CB 2.223 34.210 31.823 0.273 0.000 0.991 6 V HN 0.621 nan 8.190 nan 0.000 0.434 7 L N 5.189 126.454 121.223 0.071 0.000 2.322 7 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 7 L C -0.768 176.119 176.870 0.029 0.000 1.014 7 L CA -0.727 54.058 54.840 -0.092 0.000 0.815 7 L CB 1.824 43.700 42.059 -0.305 0.000 1.247 7 L HN 0.371 nan 8.230 nan 0.000 0.421 8 I N 3.348 123.946 120.570 0.047 0.000 2.312 8 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 8 I C 0.464 176.663 176.117 0.137 0.000 1.031 8 I CA -0.262 61.104 61.300 0.110 0.000 1.293 8 I CB 0.767 38.847 38.000 0.133 0.000 1.403 8 I HN 0.597 nan 8.210 nan 0.000 0.484 9 K N 7.512 127.987 120.400 0.124 0.000 2.107 9 K HA 0.280 4.600 4.320 -0.000 0.000 0.251 9 K C -1.490 175.191 176.600 0.135 0.000 1.012 9 K CA -1.332 54.996 56.287 0.069 0.000 0.920 9 K CB 0.514 33.100 32.500 0.144 0.000 1.033 9 K HN 0.181 nan 8.250 nan 0.000 0.478 10 P HA -0.207 nan 4.420 nan 0.000 0.218 10 P C 0.407 177.834 177.300 0.211 0.000 1.148 10 P CA 1.321 64.413 63.100 -0.014 0.000 0.822 10 P CB 0.080 31.563 31.700 -0.361 0.000 0.784 11 D N -0.273 120.326 120.400 0.333 0.000 2.218 11 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 11 D C 1.746 178.169 176.300 0.205 0.000 0.976 11 D CA 1.376 55.570 54.000 0.323 0.000 0.853 11 D CB -1.067 39.939 40.800 0.342 0.000 0.939 11 D HN 0.120 nan 8.370 nan 0.000 0.481 12 A N 0.175 123.106 122.820 0.186 0.000 1.898 12 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 12 A C 2.053 179.629 177.584 -0.013 0.000 1.181 12 A CA 0.843 52.914 52.037 0.056 0.000 0.620 12 A CB -1.026 17.971 19.000 -0.005 0.000 0.819 12 A HN 0.181 nan 8.150 nan 0.000 0.442 13 F N -0.166 119.826 119.950 0.069 0.000 2.113 13 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 13 F C 2.394 178.232 175.800 0.063 0.000 1.103 13 F CA 1.698 59.741 58.000 0.071 0.000 1.248 13 F CB -0.416 38.632 39.000 0.080 0.000 0.999 13 F HN 0.271 nan 8.300 nan 0.000 0.475 14 E N 0.705 121.055 120.200 0.249 0.000 2.085 14 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 14 E C 1.761 178.424 176.600 0.105 0.000 0.994 14 E CA 1.475 57.971 56.400 0.160 0.000 0.801 14 E CB -0.109 29.681 29.700 0.150 0.000 0.743 14 E HN 0.256 nan 8.360 nan 0.000 0.453 15 R N -0.600 119.952 120.500 0.086 0.000 2.359 15 R HA 0.241 4.581 4.340 -0.000 0.000 0.231 15 R C -0.158 176.156 176.300 0.022 0.000 0.913 15 R CA 0.614 56.743 56.100 0.049 0.000 1.075 15 R CB 0.339 30.665 30.300 0.044 0.000 1.087 15 R HN -0.047 nan 8.270 nan 0.000 0.515 16 S N 0.730 116.438 115.700 0.013 0.000 3.631 16 S HA -0.137 4.333 4.470 -0.000 0.000 0.366 16 S C 0.376 174.945 174.600 -0.051 0.000 0.993 16 S CA 0.456 58.641 58.200 -0.025 0.000 1.167 16 S CB -1.283 61.916 63.200 -0.001 0.000 0.909 16 S HN 0.410 nan 8.310 nan 0.000 0.478 17 L N -0.661 120.517 121.223 -0.076 0.000 2.959 17 L HA 0.178 4.518 4.340 -0.000 0.000 0.259 17 L C 1.834 178.640 176.870 -0.107 0.000 1.185 17 L CA -0.087 54.714 54.840 -0.066 0.000 0.998 17 L CB 0.291 42.332 42.059 -0.029 0.000 1.337 17 L HN 0.334 nan 8.230 nan 0.000 0.555 18 V N 0.708 120.498 119.914 -0.207 0.000 2.255 18 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 18 V C 2.732 178.752 176.094 -0.123 0.000 1.051 18 V CA 2.311 64.453 62.300 -0.264 0.000 1.018 18 V CB -0.663 30.840 31.823 -0.533 0.000 0.641 18 V HN 0.558 nan 8.190 nan 0.000 0.445 19 A N -0.148 122.614 122.820 -0.096 0.000 1.930 19 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 19 A C 2.178 179.749 177.584 -0.023 0.000 1.175 19 A CA 1.955 53.967 52.037 -0.042 0.000 0.627 19 A CB -0.546 18.433 19.000 -0.035 0.000 0.815 19 A HN 0.592 nan 8.150 nan 0.000 0.443 20 E N 0.485 120.666 120.200 -0.030 0.000 2.070 20 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 20 E C 1.622 178.215 176.600 -0.010 0.000 1.004 20 E CA 1.939 58.329 56.400 -0.018 0.000 0.805 20 E CB -0.438 29.250 29.700 -0.020 0.000 0.744 20 E HN 0.644 nan 8.360 nan 0.000 0.451 21 I N -0.252 120.310 120.570 -0.013 0.000 2.163 21 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 21 I C 2.595 178.722 176.117 0.016 0.000 1.081 21 I CA 1.317 62.617 61.300 0.000 0.000 1.353 21 I CB -0.292 37.711 38.000 0.006 0.000 1.054 21 I HN 0.173 nan 8.210 nan 0.000 0.407 22 M N 0.331 119.953 119.600 0.037 0.000 2.149 22 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 22 M C 2.367 178.702 176.300 0.058 0.000 1.064 22 M CA 1.927 57.280 55.300 0.089 0.000 1.102 22 M CB -0.889 31.777 32.600 0.110 0.000 1.369 22 M HN 0.417 nan 8.290 nan 0.000 0.408 23 G N 0.352 109.170 108.800 0.029 0.000 2.418 23 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 23 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 23 G C 1.631 176.537 174.900 0.009 0.000 1.158 23 G CA 0.665 45.776 45.100 0.019 0.000 0.771 23 G HN 0.391 nan 8.290 nan 0.000 0.545 24 R N -0.174 120.326 120.500 0.000 0.000 2.096 24 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 24 R C 2.560 178.855 176.300 -0.008 0.000 1.127 24 R CA 1.148 57.245 56.100 -0.005 0.000 0.968 24 R CB -0.335 29.959 30.300 -0.009 0.000 0.861 24 R HN 0.407 nan 8.270 nan 0.000 0.440 25 I N 0.218 120.765 120.570 -0.039 0.000 2.233 25 I HA -0.211 3.958 4.170 -0.000 0.000 0.243 25 I C 2.506 178.623 176.117 0.000 0.000 1.093 25 I CA 1.145 62.392 61.300 -0.088 0.000 1.380 25 I CB -0.304 37.448 38.000 -0.414 0.000 1.067 25 I HN 0.230 nan 8.210 nan 0.000 0.413 26 E N 1.608 121.817 120.200 0.015 0.000 2.118 26 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 26 E C 2.045 178.655 176.600 0.015 0.000 0.992 26 E CA 1.293 57.726 56.400 0.054 0.000 0.804 26 E CB 0.121 29.864 29.700 0.071 0.000 0.741 26 E HN 0.375 nan 8.360 nan 0.000 0.458 27 K N 0.079 120.480 120.400 0.003 0.000 2.288 27 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 27 K C 1.863 178.437 176.600 -0.044 0.000 1.048 27 K CA 0.782 57.059 56.287 -0.016 0.000 0.956 27 K CB 0.070 32.563 32.500 -0.010 0.000 0.746 27 K HN -0.133 nan 8.250 nan 0.000 0.461 28 K N 1.175 121.550 120.400 -0.041 0.000 2.487 28 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 28 K C -0.030 176.372 176.600 -0.330 0.000 1.027 28 K CA 0.408 56.627 56.287 -0.113 0.000 1.054 28 K CB -0.329 32.192 32.500 0.034 0.000 0.824 28 K HN 0.179 nan 8.250 nan 0.000 0.510 29 N N -1.013 117.554 118.700 -0.221 0.000 2.869 29 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 29 N C -1.178 174.141 175.510 -0.319 0.000 1.104 29 N CA -0.096 52.810 53.050 -0.240 0.000 0.760 29 N CB -1.156 37.183 38.487 -0.247 0.000 1.108 29 N HN 0.073 nan 8.380 nan 0.000 0.555 30 F N 1.394 121.325 119.950 -0.032 0.000 2.384 30 F HA 0.365 4.892 4.527 -0.000 0.000 0.338 30 F C 0.958 176.824 175.800 0.111 0.000 1.103 30 F CA -0.104 57.897 58.000 0.001 0.000 1.157 30 F CB 0.804 39.729 39.000 -0.124 0.000 1.167 30 F HN -0.237 nan 8.300 nan 0.000 0.529 31 K N 4.321 124.940 120.400 0.364 0.000 2.206 31 K HA 0.434 4.754 4.320 -0.000 0.000 0.264 31 K C -0.516 176.246 176.600 0.271 0.000 0.967 31 K CA -0.511 55.929 56.287 0.255 0.000 0.844 31 K CB 2.049 34.633 32.500 0.140 0.000 1.099 31 K HN 0.557 nan 8.250 nan 0.000 0.441 32 I N 2.689 123.356 120.570 0.162 0.000 2.533 32 I HA -0.098 4.072 4.170 -0.000 0.000 0.284 32 I C 1.565 177.649 176.117 -0.054 0.000 1.109 32 I CA -0.044 61.221 61.300 -0.058 0.000 1.412 32 I CB 0.531 38.475 38.000 -0.093 0.000 1.396 32 I HN 0.429 nan 8.210 nan 0.000 0.543 33 V N 0.973 120.816 119.914 -0.118 0.000 3.570 33 V HA 0.344 4.464 4.120 -0.000 0.000 0.257 33 V C 0.561 176.552 176.094 -0.172 0.000 1.272 33 V CA 0.249 62.486 62.300 -0.105 0.000 1.079 33 V CB 0.274 32.051 31.823 -0.076 0.000 0.829 33 V HN 0.651 nan 8.190 nan 0.000 0.454 34 S N 0.597 116.128 115.700 -0.281 0.000 2.550 34 S HA 0.838 5.308 4.470 -0.000 0.000 0.270 34 S C -0.993 173.443 174.600 -0.273 0.000 1.145 34 S CA -0.418 57.564 58.200 -0.363 0.000 0.852 34 S CB 2.431 65.141 63.200 -0.817 0.000 1.119 34 S HN 0.531 nan 8.310 nan 0.000 0.465 35 M N 1.948 121.557 119.600 0.014 0.000 2.373 35 M HA 0.493 4.973 4.480 -0.000 0.000 0.290 35 M C -2.527 173.959 176.300 0.310 0.000 1.143 35 M CA -0.268 55.151 55.300 0.199 0.000 0.949 35 M CB 1.660 34.290 32.600 0.050 0.000 1.756 35 M HN 0.600 nan 8.290 nan 0.000 0.494 36 K N 3.305 123.881 120.400 0.293 0.000 2.468 36 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 36 K C -1.929 174.640 176.600 -0.051 0.000 0.932 36 K CA -0.600 55.683 56.287 -0.007 0.000 0.794 36 K CB 2.757 35.087 32.500 -0.283 0.000 1.241 36 K HN 0.622 nan 8.250 nan 0.000 0.428 37 F N 2.317 122.109 119.950 -0.265 0.000 2.408 37 F HA 0.424 4.951 4.527 -0.000 0.000 0.344 37 F C -1.281 174.301 175.800 -0.365 0.000 1.112 37 F CA -0.478 57.421 58.000 -0.169 0.000 1.096 37 F CB 0.657 39.614 39.000 -0.072 0.000 1.129 37 F HN 0.448 nan 8.300 nan 0.000 0.486 38 W N 5.819 126.583 121.300 -0.892 0.000 2.393 38 W HA 0.318 4.978 4.660 -0.000 0.000 0.315 38 W C 1.094 176.964 176.519 -1.082 0.000 1.009 38 W CA -0.484 56.436 57.345 -0.709 0.000 1.313 38 W CB 1.422 30.654 29.460 -0.381 0.000 1.269 38 W HN 0.663 nan 8.180 nan 0.000 0.420 39 S N 1.386 116.678 115.700 -0.679 0.000 2.374 39 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 39 S C 0.645 175.081 174.600 -0.274 0.000 1.037 39 S CA 1.103 59.054 58.200 -0.416 0.000 1.024 39 S CB 0.047 63.211 63.200 -0.060 0.000 0.861 39 S HN 0.471 nan 8.310 nan 0.000 0.456 40 K N 0.654 120.967 120.400 -0.145 0.000 2.615 40 K HA 0.590 4.910 4.320 -0.000 0.000 0.249 40 K C -1.211 175.372 176.600 -0.028 0.000 0.977 40 K CA -0.446 55.776 56.287 -0.108 0.000 0.833 40 K CB 1.797 34.252 32.500 -0.074 0.000 1.208 40 K HN 0.296 nan 8.250 nan 0.000 0.443 41 A N 4.936 127.701 122.820 -0.092 0.000 2.477 41 A HA 0.339 4.659 4.320 -0.000 0.000 0.246 41 A C -2.324 175.180 177.584 -0.133 0.000 1.078 41 A CA -0.927 51.018 52.037 -0.152 0.000 0.770 41 A CB -0.331 18.512 19.000 -0.262 0.000 1.011 41 A HN 0.457 nan 8.150 nan 0.000 0.494 42 P HA 0.156 nan 4.420 nan 0.000 0.268 42 P C 0.747 177.951 177.300 -0.160 0.000 1.204 42 P CA -0.259 62.768 63.100 -0.122 0.000 0.768 42 P CB 0.642 32.273 31.700 -0.115 0.000 0.842 43 R N 4.576 125.010 120.500 -0.110 0.000 2.105 43 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 43 R C 1.778 178.018 176.300 -0.100 0.000 1.135 43 R CA 2.196 58.238 56.100 -0.097 0.000 0.967 43 R CB -1.068 29.192 30.300 -0.068 0.000 0.861 43 R HN 0.548 nan 8.270 nan 0.000 0.442 44 N N 0.645 119.280 118.700 -0.108 0.000 2.166 44 N HA -0.197 4.542 4.740 -0.000 0.000 0.186 44 N C 1.803 177.204 175.510 -0.182 0.000 1.019 44 N CA 1.851 54.837 53.050 -0.107 0.000 0.856 44 N CB -0.611 37.818 38.487 -0.096 0.000 0.993 44 N HN 0.352 nan 8.380 nan 0.000 0.426 45 L N 0.132 121.163 121.223 -0.321 0.000 2.046 45 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 45 L C 2.440 179.043 176.870 -0.445 0.000 1.077 45 L CA 0.745 55.235 54.840 -0.583 0.000 0.747 45 L CB -0.387 41.057 42.059 -1.025 0.000 0.896 45 L HN 0.075 nan 8.230 nan 0.000 0.432 46 I N 0.249 120.679 120.570 -0.233 0.000 2.179 46 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 46 I C 2.472 178.662 176.117 0.123 0.000 1.088 46 I CA 1.620 62.914 61.300 -0.010 0.000 1.357 46 I CB -1.030 36.970 38.000 -0.001 0.000 1.051 46 I HN 0.358 nan 8.210 nan 0.000 0.409 47 E N 0.225 120.481 120.200 0.092 0.000 2.150 47 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 47 E C 2.172 178.907 176.600 0.225 0.000 0.985 47 E CA 0.865 57.435 56.400 0.283 0.000 0.814 47 E CB -0.090 29.773 29.700 0.272 0.000 0.752 47 E HN 0.586 nan 8.360 nan 0.000 0.466 48 Q N -0.266 119.560 119.800 0.045 0.000 2.046 48 Q HA -0.209 4.130 4.340 -0.000 0.000 0.200 48 Q C 2.088 178.081 176.000 -0.011 0.000 0.975 48 Q CA 1.562 57.352 55.803 -0.022 0.000 0.836 48 Q CB -0.231 28.424 28.738 -0.137 0.000 0.896 48 Q HN 0.365 nan 8.270 nan 0.000 0.428 49 H N -0.642 118.336 119.070 -0.154 0.000 2.352 49 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 49 H C 0.356 175.574 175.328 -0.184 0.000 1.097 49 H CA 1.628 57.546 56.048 -0.216 0.000 1.311 49 H CB 0.082 29.675 29.762 -0.282 0.000 1.377 49 H HN 0.273 nan 8.280 nan 0.000 0.504 50 Y N 0.741 121.189 120.300 0.247 0.000 2.756 50 Y HA 0.104 4.653 4.550 -0.000 0.000 0.300 50 Y C 1.660 177.774 175.900 0.357 0.000 1.113 50 Y CA -0.457 57.853 58.100 0.349 0.000 1.291 50 Y CB 0.283 38.997 38.460 0.424 0.000 1.175 50 Y HN 0.318 nan 8.280 nan 0.000 0.534 51 K N 0.585 121.142 120.400 0.261 0.000 2.152 51 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 51 K C 1.468 178.061 176.600 -0.010 0.000 1.048 51 K CA 2.049 58.391 56.287 0.091 0.000 0.933 51 K CB -0.311 32.201 32.500 0.020 0.000 0.721 51 K HN 0.553 nan 8.250 nan 0.000 0.447 52 E N 0.814 121.030 120.200 0.027 0.000 2.338 52 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 52 E C 0.992 177.440 176.600 -0.252 0.000 1.007 52 E CA 0.877 57.203 56.400 -0.124 0.000 0.849 52 E CB -0.218 29.392 29.700 -0.150 0.000 0.774 52 E HN 0.581 nan 8.360 nan 0.000 0.506 53 H N 0.591 119.674 119.070 0.021 0.000 2.586 53 H HA 0.129 4.685 4.556 -0.000 0.000 0.273 53 H C 1.971 177.072 175.328 -0.379 0.000 0.997 53 H CA 0.724 56.761 56.048 -0.018 0.000 1.177 53 H CB 0.753 30.683 29.762 0.280 0.000 1.471 53 H HN 0.303 nan 8.280 nan 0.000 0.538 54 S N 0.793 116.091 115.700 -0.671 0.000 2.440 54 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 54 S C 1.304 175.414 174.600 -0.816 0.000 1.010 54 S CA 1.035 58.320 58.200 -1.525 0.000 0.972 54 S CB 0.089 62.712 63.200 -0.962 0.000 0.774 54 S HN 0.285 nan 8.310 nan 0.000 0.501 55 E N 0.744 120.690 120.200 -0.424 0.000 2.501 55 E HA 0.236 4.586 4.350 -0.000 0.000 0.201 55 E C 0.031 176.510 176.600 -0.202 0.000 1.016 55 E CA -0.028 56.224 56.400 -0.246 0.000 0.920 55 E CB 0.018 29.610 29.700 -0.180 0.000 1.023 55 E HN 0.635 nan 8.360 nan 0.000 0.474 56 Q N 0.710 120.346 119.800 -0.273 0.000 2.354 56 Q HA 0.111 4.451 4.340 -0.000 0.000 0.244 56 Q C 1.414 177.227 176.000 -0.311 0.000 0.969 56 Q CA 0.099 55.673 55.803 -0.382 0.000 0.885 56 Q CB 1.294 29.526 28.738 -0.845 0.000 1.241 56 Q HN 0.106 nan 8.270 nan 0.000 0.461 57 S N 0.892 116.459 115.700 -0.222 0.000 2.419 57 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 57 S C 1.439 176.040 174.600 0.001 0.000 1.019 57 S CA 1.693 59.857 58.200 -0.060 0.000 0.982 57 S CB -0.479 62.736 63.200 0.025 0.000 0.789 57 S HN 0.708 nan 8.310 nan 0.000 0.490 58 Y N -1.322 119.034 120.300 0.093 0.000 2.457 58 Y HA 0.484 5.034 4.550 -0.000 0.000 0.263 58 Y C 1.576 177.526 175.900 0.083 0.000 1.164 58 Y CA -1.532 56.604 58.100 0.059 0.000 1.274 58 Y CB -0.901 37.568 38.460 0.016 0.000 1.097 58 Y HN 0.183 nan 8.280 nan 0.000 0.523 59 F N 2.233 122.104 119.950 -0.133 0.000 2.069 59 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 59 F C 1.766 177.588 175.800 0.036 0.000 1.113 59 F CA 2.047 60.025 58.000 -0.038 0.000 1.214 59 F CB -0.172 38.781 39.000 -0.079 0.000 0.978 59 F HN 0.062 nan 8.300 nan 0.000 0.474 60 N N 0.826 119.511 118.700 -0.026 0.000 2.069 60 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 60 N C 1.410 176.864 175.510 -0.092 0.000 1.031 60 N CA 1.726 54.710 53.050 -0.111 0.000 0.852 60 N CB -0.809 37.681 38.487 0.006 0.000 1.018 60 N HN 0.345 nan 8.380 nan 0.000 0.423 61 D N 0.490 120.885 120.400 -0.008 0.000 2.117 61 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 61 D C 2.044 178.358 176.300 0.023 0.000 0.987 61 D CA 0.381 54.391 54.000 0.017 0.000 0.829 61 D CB -0.456 40.368 40.800 0.040 0.000 0.961 61 D HN 0.117 nan 8.370 nan 0.000 0.460 62 L N 0.719 121.945 121.223 0.006 0.000 1.990 62 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 62 L C 2.211 179.049 176.870 -0.053 0.000 1.072 62 L CA 1.740 56.569 54.840 -0.018 0.000 0.755 62 L CB -0.851 41.155 42.059 -0.088 0.000 0.889 62 L HN 0.078 nan 8.230 nan 0.000 0.432 63 C N -0.138 119.028 119.300 -0.224 0.000 2.432 63 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 63 C C 2.366 177.286 174.990 -0.116 0.000 1.249 63 C CA 0.683 59.566 59.018 -0.225 0.000 1.725 63 C CB -1.189 26.289 27.740 -0.437 0.000 2.028 63 C HN 0.604 nan 8.230 nan 0.000 0.477 64 D N 0.248 120.600 120.400 -0.080 0.000 2.116 64 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 64 D C 1.736 178.048 176.300 0.021 0.000 0.998 64 D CA 1.347 55.331 54.000 -0.026 0.000 0.836 64 D CB -0.646 40.154 40.800 0.001 0.000 0.951 64 D HN 0.595 nan 8.370 nan 0.000 0.449 65 F N 0.640 120.547 119.950 -0.070 0.000 2.134 65 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 65 F C 2.130 177.904 175.800 -0.043 0.000 1.097 65 F CA 1.124 59.093 58.000 -0.051 0.000 1.264 65 F CB -0.018 38.950 39.000 -0.053 0.000 1.001 65 F HN -0.173 nan 8.300 nan 0.000 0.479 66 M N 0.700 120.105 119.600 -0.325 0.000 2.476 66 M HA -0.019 4.461 4.480 -0.000 0.000 0.262 66 M C 1.822 177.933 176.300 -0.315 0.000 1.079 66 M CA 1.102 56.153 55.300 -0.415 0.000 1.104 66 M CB -1.000 31.524 32.600 -0.126 0.000 1.409 66 M HN 0.301 nan 8.290 nan 0.000 0.467 67 V N -2.461 117.321 119.914 -0.219 0.000 3.376 67 V HA 0.170 4.290 4.120 -0.000 0.000 0.313 67 V C 1.628 177.631 176.094 -0.151 0.000 1.393 67 V CA 0.678 62.875 62.300 -0.172 0.000 1.125 67 V CB -0.903 30.849 31.823 -0.119 0.000 1.037 67 V HN 0.398 nan 8.190 nan 0.000 0.440 68 S N -0.342 115.254 115.700 -0.173 0.000 2.562 68 S HA 0.556 5.026 4.470 -0.000 0.000 0.221 68 S C 0.912 175.451 174.600 -0.102 0.000 0.975 68 S CA 0.548 58.690 58.200 -0.096 0.000 0.918 68 S CB 0.094 63.282 63.200 -0.020 0.000 0.772 68 S HN 1.230 nan 8.310 nan 0.000 0.531 69 G N 0.524 109.220 108.800 -0.174 0.000 2.554 69 G HA2 0.574 4.534 3.960 -0.000 0.000 0.306 69 G HA3 0.574 4.534 3.960 -0.000 0.000 0.306 69 G C -3.595 171.125 174.900 -0.301 0.000 1.320 69 G CA -1.216 43.779 45.100 -0.177 0.000 0.800 69 G HN 0.097 nan 8.290 nan 0.000 0.481 70 P HA 0.548 nan 4.420 nan 0.000 0.274 70 P C -0.412 176.476 177.300 -0.687 0.000 1.237 70 P CA -0.320 62.329 63.100 -0.751 0.000 0.793 70 P CB 0.976 31.985 31.700 -1.152 0.000 0.977 71 I N -2.390 117.871 120.570 -0.515 0.000 2.865 71 I HA 0.617 4.787 4.170 -0.000 0.000 0.302 71 I C -1.198 174.923 176.117 0.006 0.000 1.140 71 I CA -1.325 59.871 61.300 -0.173 0.000 1.021 71 I CB 2.220 40.058 38.000 -0.271 0.000 1.233 71 I HN 0.072 nan 8.210 nan 0.000 0.427 72 I N 3.449 124.143 120.570 0.206 0.000 2.378 72 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 72 I C -0.043 176.112 176.117 0.063 0.000 0.992 72 I CA -0.538 60.903 61.300 0.235 0.000 1.154 72 I CB 2.130 40.323 38.000 0.322 0.000 1.315 72 I HN 0.755 nan 8.210 nan 0.000 0.448 73 S N 7.200 122.959 115.700 0.099 0.000 2.429 73 S HA 0.768 5.238 4.470 -0.000 0.000 0.302 73 S C -0.680 174.083 174.600 0.272 0.000 1.115 73 S CA -0.619 57.575 58.200 -0.010 0.000 1.095 73 S CB 0.783 63.880 63.200 -0.171 0.000 0.987 73 S HN 0.467 nan 8.310 nan 0.000 0.474 74 I N 2.761 123.406 120.570 0.124 0.000 2.498 74 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 74 I C -0.893 175.127 176.117 -0.160 0.000 1.032 74 I CA -1.249 60.002 61.300 -0.082 0.000 1.073 74 I CB 2.298 40.070 38.000 -0.381 0.000 1.251 74 I HN 0.382 nan 8.210 nan 0.000 0.426 75 V N 6.290 126.006 119.914 -0.329 0.000 2.383 75 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 75 V C -0.666 175.252 176.094 -0.292 0.000 1.036 75 V CA -0.449 61.691 62.300 -0.266 0.000 0.889 75 V CB 0.554 32.168 31.823 -0.348 0.000 0.985 75 V HN 0.438 nan 8.190 nan 0.000 0.459 76 Y N 2.684 122.955 120.300 -0.049 0.000 2.387 76 Y HA 0.534 5.083 4.550 -0.000 0.000 0.330 76 Y C 0.432 176.325 175.900 -0.012 0.000 1.133 76 Y CA -0.427 57.654 58.100 -0.032 0.000 1.152 76 Y CB 1.732 40.134 38.460 -0.097 0.000 1.215 76 Y HN 0.593 nan 8.280 nan 0.000 0.466 77 E N 1.407 121.762 120.200 0.258 0.000 2.222 77 E HA 0.707 5.057 4.350 -0.000 0.000 0.267 77 E C -0.823 175.984 176.600 0.345 0.000 0.884 77 E CA -0.638 55.886 56.400 0.207 0.000 0.764 77 E CB 1.700 31.475 29.700 0.125 0.000 1.169 77 E HN 0.878 nan 8.360 nan 0.000 0.413 78 G N 1.481 110.475 108.800 0.322 0.000 2.368 78 G HA2 0.141 4.101 3.960 -0.000 0.000 0.293 78 G HA3 0.141 4.101 3.960 -0.000 0.000 0.293 78 G C -1.040 174.020 174.900 0.267 0.000 1.467 78 G CA -0.806 44.515 45.100 0.369 0.000 0.804 78 G HN 0.373 nan 8.290 nan 0.000 0.535 79 T N 1.854 116.511 114.554 0.171 0.000 2.867 79 T HA 0.294 4.643 4.350 -0.000 0.000 0.297 79 T C 0.329 175.131 174.700 0.170 0.000 0.989 79 T CA 0.991 63.164 62.100 0.121 0.000 1.159 79 T CB 0.363 69.264 68.868 0.056 0.000 0.928 79 T HN 0.625 nan 8.240 nan 0.000 0.538 80 D N 1.324 121.798 120.400 0.123 0.000 2.737 80 D HA -0.256 4.384 4.640 -0.000 0.000 0.233 80 D C 1.331 177.708 176.300 0.128 0.000 1.155 80 D CA 0.741 54.804 54.000 0.104 0.000 0.667 80 D CB -0.861 39.990 40.800 0.085 0.000 1.060 80 D HN 0.749 nan 8.370 nan 0.000 0.427 81 A N -0.090 122.813 122.820 0.138 0.000 1.917 81 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 81 A C 2.359 179.835 177.584 -0.180 0.000 1.182 81 A CA 1.543 53.544 52.037 -0.060 0.000 0.633 81 A CB -0.316 18.633 19.000 -0.085 0.000 0.819 81 A HN 0.466 nan 8.150 nan 0.000 0.448 82 I N 0.434 120.964 120.570 -0.066 0.000 2.099 82 I HA -0.294 3.876 4.170 -0.000 0.000 0.239 82 I C 3.003 179.084 176.117 -0.060 0.000 1.066 82 I CA 1.891 63.154 61.300 -0.061 0.000 1.324 82 I CB -0.362 37.631 38.000 -0.013 0.000 1.037 82 I HN 0.525 nan 8.210 nan 0.000 0.401 83 S N 0.646 116.334 115.700 -0.021 0.000 2.383 83 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 83 S C 1.981 176.575 174.600 -0.011 0.000 1.026 83 S CA 0.860 59.055 58.200 -0.009 0.000 0.981 83 S CB -0.418 62.789 63.200 0.012 0.000 0.818 83 S HN 0.341 nan 8.310 nan 0.000 0.472 84 K N 0.963 121.369 120.400 0.010 0.000 2.057 84 K HA 0.080 4.400 4.320 -0.000 0.000 0.207 84 K C 2.082 178.666 176.600 -0.027 0.000 1.049 84 K CA 1.739 58.059 56.287 0.055 0.000 0.931 84 K CB -0.428 32.218 32.500 0.243 0.000 0.714 84 K HN 0.424 nan 8.250 nan 0.000 0.440 85 I N 0.737 121.196 120.570 -0.186 0.000 2.439 85 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 85 I C 2.320 178.362 176.117 -0.125 0.000 1.139 85 I CA 0.736 61.897 61.300 -0.232 0.000 1.438 85 I CB -0.116 37.640 38.000 -0.406 0.000 1.085 85 I HN 0.116 nan 8.210 nan 0.000 0.427 86 R N 0.598 121.040 120.500 -0.096 0.000 2.096 86 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 86 R C 2.296 178.574 176.300 -0.036 0.000 1.127 86 R CA 1.243 57.305 56.100 -0.063 0.000 0.968 86 R CB -0.618 29.654 30.300 -0.046 0.000 0.861 86 R HN 0.344 nan 8.270 nan 0.000 0.440 87 R N 0.157 120.643 120.500 -0.024 0.000 2.090 87 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 87 R C 2.137 178.432 176.300 -0.007 0.000 1.110 87 R CA 0.667 56.763 56.100 -0.007 0.000 0.973 87 R CB -0.176 30.128 30.300 0.007 0.000 0.869 87 R HN -0.000 nan 8.270 nan 0.000 0.440 88 L N 1.071 122.286 121.223 -0.013 0.000 2.083 88 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 88 L C 2.438 179.296 176.870 -0.020 0.000 1.083 88 L CA 1.743 56.575 54.840 -0.013 0.000 0.752 88 L CB -0.743 41.304 42.059 -0.019 0.000 0.899 88 L HN 0.291 nan 8.230 nan 0.000 0.433 89 Q N -0.415 119.367 119.800 -0.032 0.000 2.030 89 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 89 Q C 0.864 176.857 176.000 -0.011 0.000 0.986 89 Q CA 1.126 56.914 55.803 -0.024 0.000 0.843 89 Q CB -0.037 28.680 28.738 -0.036 0.000 0.904 89 Q HN 0.494 nan 8.270 nan 0.000 0.420 90 G N 0.979 109.773 108.800 -0.010 0.000 2.746 90 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.685 90 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.685 90 G C -0.911 173.988 174.900 -0.001 0.000 1.350 90 G CA -0.200 44.897 45.100 -0.004 0.000 0.837 90 G HN 0.518 nan 8.290 nan 0.000 0.564 91 N N -0.347 118.353 118.700 -0.001 0.000 2.479 91 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 91 N C 1.953 177.462 175.510 -0.002 0.000 1.232 91 N CA 0.719 53.770 53.050 0.001 0.000 0.920 91 N CB 0.635 39.122 38.487 0.000 0.000 1.105 91 N HN 0.619 nan 8.380 nan 0.000 0.444 92 T N 0.839 115.394 114.554 0.000 0.000 2.788 92 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 92 T C 0.938 175.619 174.700 -0.032 0.000 1.044 92 T CA 0.763 62.855 62.100 -0.013 0.000 1.139 92 T CB -0.228 68.631 68.868 -0.015 0.000 0.867 92 T HN 0.489 nan 8.240 nan 0.000 0.454 93 N N 2.199 120.884 118.700 -0.025 0.000 2.430 93 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 93 N C -2.243 173.252 175.510 -0.026 0.000 1.100 93 N CA -1.950 51.082 53.050 -0.030 0.000 0.961 93 N CB 1.737 40.212 38.487 -0.021 0.000 1.075 93 N HN 0.006 nan 8.380 nan 0.000 0.478 94 P HA 0.001 nan 4.420 nan 0.000 0.234 94 P C 1.059 178.348 177.300 -0.020 0.000 1.167 94 P CA 0.781 63.865 63.100 -0.026 0.000 0.763 94 P CB 0.303 31.983 31.700 -0.034 0.000 0.835 95 L N -1.980 119.232 121.223 -0.018 0.000 2.554 95 L HA 0.149 4.489 4.340 -0.000 0.000 0.226 95 L C 1.959 178.823 176.870 -0.009 0.000 1.137 95 L CA 0.723 55.555 54.840 -0.013 0.000 0.863 95 L CB -0.415 41.637 42.059 -0.012 0.000 0.985 95 L HN -0.016 nan 8.230 nan 0.000 0.451 96 A N -0.997 121.818 122.820 -0.009 0.000 2.141 96 A HA 0.128 4.448 4.320 -0.000 0.000 0.201 96 A C 1.139 178.721 177.584 -0.005 0.000 1.344 96 A CA 0.122 52.155 52.037 -0.005 0.000 0.971 96 A CB 0.150 19.148 19.000 -0.003 0.000 1.035 96 A HN 0.277 nan 8.150 nan 0.000 0.480 97 S N 1.093 116.789 115.700 -0.007 0.000 2.516 97 S HA 0.543 5.013 4.470 -0.000 0.000 0.282 97 S C 0.333 174.931 174.600 -0.005 0.000 1.286 97 S CA -0.020 58.177 58.200 -0.005 0.000 1.066 97 S CB 0.754 63.950 63.200 -0.007 0.000 0.884 97 S HN 1.076 nan 8.310 nan 0.000 0.491 98 A N 4.744 127.562 122.820 -0.003 0.000 2.388 98 A HA 0.606 4.926 4.320 -0.000 0.000 0.257 98 A C -2.304 175.278 177.584 -0.003 0.000 1.095 98 A CA -1.872 50.163 52.037 -0.002 0.000 0.791 98 A CB -0.478 18.522 19.000 -0.001 0.000 1.029 98 A HN 0.678 nan 8.150 nan 0.000 0.489 99 P HA 0.258 nan 4.420 nan 0.000 0.265 99 P C 1.120 178.418 177.300 -0.002 0.000 1.187 99 P CA 1.805 64.903 63.100 -0.003 0.000 0.766 99 P CB 0.718 32.417 31.700 -0.003 0.000 0.820 100 G N 1.166 109.964 108.800 -0.002 0.000 2.308 100 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.221 100 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.221 100 G C 0.413 175.312 174.900 -0.002 0.000 1.032 100 G CA 0.271 45.370 45.100 -0.002 0.000 0.623 100 G HN 0.837 nan 8.290 nan 0.000 0.506 101 T N -0.500 114.052 114.554 -0.002 0.000 2.849 101 T HA 0.688 5.038 4.350 -0.000 0.000 0.284 101 T C 1.764 176.462 174.700 -0.003 0.000 1.004 101 T CA 0.009 62.107 62.100 -0.003 0.000 1.021 101 T CB 1.468 70.334 68.868 -0.003 0.000 1.013 101 T HN 0.295 nan 8.240 nan 0.000 0.527 102 I N 0.617 121.185 120.570 -0.004 0.000 2.142 102 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 102 I C 3.104 179.221 176.117 0.001 0.000 1.078 102 I CA 1.443 62.741 61.300 -0.002 0.000 1.343 102 I CB -0.323 37.675 38.000 -0.002 0.000 1.046 102 I HN 0.667 nan 8.210 nan 0.000 0.405 103 R N 0.498 120.999 120.500 0.001 0.000 2.092 103 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 103 R C 2.424 178.722 176.300 -0.004 0.000 1.119 103 R CA 1.255 57.355 56.100 0.001 0.000 0.970 103 R CB -0.693 29.607 30.300 0.001 0.000 0.864 103 R HN 0.455 nan 8.270 nan 0.000 0.440 104 G N 1.035 109.833 108.800 -0.004 0.000 2.422 104 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 104 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 104 G C 0.804 175.701 174.900 -0.005 0.000 1.146 104 G CA 1.043 46.139 45.100 -0.005 0.000 0.769 104 G HN 0.213 nan 8.290 nan 0.000 0.547 105 D N -0.227 120.170 120.400 -0.004 0.000 2.213 105 D HA 0.088 4.728 4.640 -0.000 0.000 0.205 105 D C 2.415 178.713 176.300 -0.003 0.000 0.961 105 D CA 0.526 54.524 54.000 -0.003 0.000 0.853 105 D CB 0.235 41.033 40.800 -0.003 0.000 0.967 105 D HN 0.363 nan 8.370 nan 0.000 0.496 106 L N -0.643 120.579 121.223 -0.002 0.000 2.766 106 L HA 0.374 4.714 4.340 -0.000 0.000 0.241 106 L C 0.784 177.654 176.870 -0.000 0.000 1.080 106 L CA -0.111 54.729 54.840 0.000 0.000 0.909 106 L CB 0.426 42.486 42.059 0.003 0.000 1.277 106 L HN -0.181 nan 8.230 nan 0.000 0.510 107 A N 0.104 122.922 122.820 -0.003 0.000 2.303 107 A HA 0.523 4.843 4.320 -0.000 0.000 0.317 107 A C 0.037 177.609 177.584 -0.020 0.000 1.149 107 A CA -0.150 51.882 52.037 -0.009 0.000 0.822 107 A CB 0.764 19.760 19.000 -0.007 0.000 1.131 107 A HN 0.149 nan 8.150 nan 0.000 0.493 108 N N -0.134 118.548 118.700 -0.031 0.000 2.232 108 N HA 0.179 4.919 4.740 -0.000 0.000 0.240 108 N C -1.465 174.014 175.510 -0.052 0.000 1.307 108 N CA 0.012 53.041 53.050 -0.034 0.000 0.859 108 N CB 0.489 38.960 38.487 -0.027 0.000 1.260 108 N HN 0.778 nan 8.380 nan 0.000 0.501 109 D N -0.966 119.392 120.400 -0.070 0.000 2.753 109 D HA 0.252 4.891 4.640 -0.000 0.000 0.224 109 D C 0.578 176.809 176.300 -0.115 0.000 1.213 109 D CA -0.584 53.356 54.000 -0.101 0.000 0.833 109 D CB 1.557 42.274 40.800 -0.138 0.000 1.607 109 D HN -0.052 nan 8.370 nan 0.000 0.463 110 I N 2.039 122.533 120.570 -0.126 0.000 2.493 110 I HA 0.113 4.283 4.170 -0.000 0.000 0.254 110 I C 1.532 177.532 176.117 -0.194 0.000 1.160 110 I CA 1.590 62.806 61.300 -0.141 0.000 1.445 110 I CB 0.158 38.072 38.000 -0.142 0.000 1.086 110 I HN 0.537 nan 8.210 nan 0.000 0.433 111 G N -0.540 108.113 108.800 -0.244 0.000 2.570 111 G HA2 0.007 3.967 3.960 -0.000 0.000 0.209 111 G HA3 0.007 3.967 3.960 -0.000 0.000 0.209 111 G C 0.488 175.129 174.900 -0.433 0.000 1.168 111 G CA -0.245 44.659 45.100 -0.326 0.000 0.831 111 G HN 0.378 nan 8.290 nan 0.000 0.564 112 E N 1.772 121.663 120.200 -0.515 0.000 1.802 112 E HA 0.134 4.484 4.350 -0.000 0.000 0.265 112 E C -0.262 176.247 176.600 -0.152 0.000 1.168 112 E CA -0.254 55.827 56.400 -0.531 0.000 1.033 112 E CB 0.180 29.574 29.700 -0.509 0.000 1.095 112 E HN 0.554 nan 8.360 nan 0.000 0.436 113 N N 3.282 121.966 118.700 -0.028 0.000 2.291 113 N HA 0.115 4.854 4.740 -0.000 0.000 0.244 113 N C 0.588 176.149 175.510 0.086 0.000 1.216 113 N CA -0.317 52.745 53.050 0.019 0.000 0.879 113 N CB 0.158 38.643 38.487 -0.004 0.000 1.167 113 N HN 0.425 nan 8.380 nan 0.000 0.515 114 L N -1.856 119.455 121.223 0.147 0.000 4.081 114 L HA -0.277 4.063 4.340 -0.000 0.000 0.374 114 L C -0.002 176.948 176.870 0.133 0.000 0.713 114 L CA 1.694 56.616 54.840 0.137 0.000 2.809 114 L CB -1.063 41.042 42.059 0.076 0.000 0.820 114 L HN 0.483 nan 8.230 nan 0.000 0.697 115 I N -1.322 119.326 120.570 0.131 0.000 2.722 115 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 115 I C -0.627 175.591 176.117 0.168 0.000 1.267 115 I CA -0.680 60.695 61.300 0.124 0.000 1.036 115 I CB 1.912 39.955 38.000 0.071 0.000 1.281 115 I HN 0.148 nan 8.210 nan 0.000 0.423 116 H N 6.383 125.514 119.070 0.102 0.000 2.499 116 H HA 0.880 5.436 4.556 -0.000 0.000 0.340 116 H C -1.223 174.168 175.328 0.105 0.000 1.148 116 H CA -0.093 56.039 56.048 0.142 0.000 1.215 116 H CB 1.851 31.724 29.762 0.185 0.000 1.529 116 H HN 0.743 nan 8.280 nan 0.000 0.510 117 A N 3.022 125.406 122.820 -0.727 0.000 2.455 117 A HA 0.468 4.788 4.320 -0.000 0.000 0.300 117 A C -0.671 176.563 177.584 -0.584 0.000 1.040 117 A CA -0.778 50.983 52.037 -0.461 0.000 0.697 117 A CB 1.219 20.096 19.000 -0.204 0.000 1.265 117 A HN 0.764 nan 8.150 nan 0.000 0.407 118 S N 1.160 116.748 115.700 -0.186 0.000 2.558 118 S HA 0.149 4.619 4.470 -0.000 0.000 0.288 118 S C 0.712 175.291 174.600 -0.035 0.000 1.318 118 S CA 0.696 58.898 58.200 0.003 0.000 1.056 118 S CB 0.549 63.808 63.200 0.098 0.000 0.853 118 S HN 0.821 nan 8.310 nan 0.000 0.505 119 D N -0.225 120.183 120.400 0.013 0.000 2.360 119 D HA 0.089 4.728 4.640 -0.000 0.000 0.210 119 D C 0.491 176.804 176.300 0.021 0.000 1.047 119 D CA 0.052 54.059 54.000 0.012 0.000 0.854 119 D CB 0.050 40.874 40.800 0.041 0.000 0.936 119 D HN 0.439 nan 8.370 nan 0.000 0.514 120 S N -1.492 114.225 115.700 0.029 0.000 2.615 120 S HA 0.285 4.754 4.470 -0.000 0.000 0.269 120 S C 0.503 175.123 174.600 0.033 0.000 1.161 120 S CA -0.862 57.354 58.200 0.028 0.000 0.817 120 S CB 1.416 64.634 63.200 0.029 0.000 1.131 120 S HN -0.096 nan 8.310 nan 0.000 0.467 121 E N 0.689 120.907 120.200 0.030 0.000 2.085 121 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 121 E C 0.688 177.311 176.600 0.038 0.000 0.994 121 E CA 1.669 58.089 56.400 0.033 0.000 0.801 121 E CB -0.247 29.470 29.700 0.029 0.000 0.743 121 E HN 0.606 nan 8.360 nan 0.000 0.453 122 D N 0.553 120.974 120.400 0.034 0.000 2.123 122 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 122 D C 2.308 178.632 176.300 0.040 0.000 0.976 122 D CA 1.567 55.586 54.000 0.033 0.000 0.831 122 D CB -0.256 40.558 40.800 0.024 0.000 0.974 122 D HN 0.150 nan 8.370 nan 0.000 0.469 123 S N 1.053 116.780 115.700 0.045 0.000 2.402 123 S HA -0.033 4.436 4.470 -0.000 0.000 0.229 123 S C 2.218 176.869 174.600 0.085 0.000 1.021 123 S CA 1.062 59.295 58.200 0.055 0.000 0.974 123 S CB -0.246 62.991 63.200 0.061 0.000 0.800 123 S HN 0.221 nan 8.310 nan 0.000 0.484 124 A N 1.864 124.736 122.820 0.086 0.000 1.865 124 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 124 A C 2.449 180.100 177.584 0.112 0.000 1.191 124 A CA 1.902 54.003 52.037 0.107 0.000 0.623 124 A CB -1.335 17.711 19.000 0.077 0.000 0.826 124 A HN 0.462 nan 8.150 nan 0.000 0.444 125 V N 0.662 120.625 119.914 0.082 0.000 2.332 125 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 125 V C 2.235 178.380 176.094 0.086 0.000 1.055 125 V CA 2.396 64.743 62.300 0.077 0.000 1.038 125 V CB -0.865 30.990 31.823 0.053 0.000 0.651 125 V HN 0.518 nan 8.190 nan 0.000 0.450 126 D N -0.169 120.273 120.400 0.071 0.000 2.097 126 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 126 D C 2.248 178.601 176.300 0.087 0.000 0.989 126 D CA 1.418 55.450 54.000 0.055 0.000 0.827 126 D CB -0.188 40.627 40.800 0.025 0.000 0.966 126 D HN 0.562 nan 8.370 nan 0.000 0.456 127 E N 0.096 120.384 120.200 0.147 0.000 2.106 127 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 127 E C 2.344 179.186 176.600 0.402 0.000 0.984 127 E CA 0.305 56.876 56.400 0.286 0.000 0.806 127 E CB 0.014 29.930 29.700 0.361 0.000 0.750 127 E HN 0.284 nan 8.360 nan 0.000 0.458 128 I N 1.296 122.062 120.570 0.327 0.000 2.226 128 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 128 I C 2.577 178.900 176.117 0.344 0.000 1.100 128 I CA 1.379 62.908 61.300 0.381 0.000 1.374 128 I CB -0.343 37.793 38.000 0.226 0.000 1.057 128 I HN 0.135 nan 8.210 nan 0.000 0.413 129 S N 0.772 116.589 115.700 0.194 0.000 2.423 129 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 129 S C 1.927 176.559 174.600 0.053 0.000 1.014 129 S CA 0.741 59.015 58.200 0.123 0.000 0.965 129 S CB -0.696 62.545 63.200 0.069 0.000 0.785 129 S HN 0.402 nan 8.310 nan 0.000 0.495 130 I N -0.322 120.240 120.570 -0.013 0.000 2.193 130 I HA -0.071 4.098 4.170 -0.000 0.000 0.240 130 I C 2.252 178.139 176.117 -0.383 0.000 1.084 130 I CA 1.393 62.531 61.300 -0.271 0.000 1.365 130 I CB -0.304 37.421 38.000 -0.459 0.000 1.064 130 I HN 0.341 nan 8.210 nan 0.000 0.410 131 W N -0.417 120.859 121.300 -0.041 0.000 2.658 131 W HA 0.066 4.726 4.660 -0.000 0.000 0.263 131 W C 0.452 176.672 176.519 -0.499 0.000 1.274 131 W CA -0.018 57.177 57.345 -0.250 0.000 1.343 131 W CB 0.093 29.378 29.460 -0.290 0.000 1.106 131 W HN -0.093 nan 8.180 nan 0.000 0.615 132 F N 1.008 121.131 119.950 0.288 0.000 2.593 132 F HA 0.319 4.846 4.527 -0.000 0.000 0.336 132 F C -1.923 173.946 175.800 0.115 0.000 1.491 132 F CA -2.220 55.899 58.000 0.197 0.000 1.114 132 F CB -0.469 38.635 39.000 0.173 0.000 1.468 132 F HN -0.361 nan 8.300 nan 0.000 0.579 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.166 63.100 0.110 0.000 0.800 133 P CB 0.000 31.729 31.700 0.048 0.000 0.726