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 2b9n_1_K DATA FIRST_RESID 8 DATA SEQUENCE QIKLQLPAGK ATPAPPVGPA LGQHGVNIME FCKRFNAETA DKAGMILPVV DATA SEQUENCE ITVYEDKSFT FIIKTPPASF LLKKAAGIEK GSSEPKRKIV GKVTRKQIEE DATA SEQUENCE IAKTKMPDLN ANSLEAAMKI IEGTAKSMGI EVV 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 8 Q CA 0.000 55.752 55.803 -0.084 0.000 1.022 8 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 9 I N 0.684 121.223 120.570 -0.051 0.000 2.982 9 I HA 0.581 4.751 4.170 -0.000 0.000 0.312 9 I C -0.412 175.676 176.117 -0.048 0.000 1.041 9 I CA -0.738 60.521 61.300 -0.069 0.000 1.053 9 I CB 1.778 39.689 38.000 -0.148 0.000 1.248 9 I HN 0.034 nan 8.210 nan 0.000 0.471 10 K N 3.260 123.628 120.400 -0.053 0.000 2.565 10 K HA 0.709 5.029 4.320 -0.000 0.000 0.249 10 K C -1.533 175.042 176.600 -0.042 0.000 0.958 10 K CA -0.480 55.786 56.287 -0.034 0.000 0.806 10 K CB 2.049 34.533 32.500 -0.028 0.000 1.194 10 K HN 0.404 nan 8.250 nan 0.000 0.434 11 L N 1.218 122.420 121.223 -0.035 0.000 2.235 11 L HA 0.483 4.823 4.340 -0.000 0.000 0.260 11 L C -0.150 176.690 176.870 -0.051 0.000 1.025 11 L CA -0.940 53.873 54.840 -0.045 0.000 0.836 11 L CB 1.854 43.888 42.059 -0.042 0.000 1.395 11 L HN 0.516 nan 8.230 nan 0.000 0.443 12 Q N 1.262 121.028 119.800 -0.057 0.000 2.805 12 Q HA 0.413 4.753 4.340 -0.000 0.000 0.360 12 Q C -1.183 174.772 176.000 -0.075 0.000 0.832 12 Q CA -0.194 55.572 55.803 -0.061 0.000 1.020 12 Q CB 1.075 29.788 28.738 -0.041 0.000 1.444 12 Q HN 0.421 nan 8.270 nan 0.000 0.391 13 L N 2.190 123.345 121.223 -0.112 0.000 2.473 13 L HA 0.305 4.645 4.340 -0.000 0.000 0.268 13 L C -1.621 175.175 176.870 -0.123 0.000 1.215 13 L CA -1.295 53.468 54.840 -0.128 0.000 0.823 13 L CB -0.175 41.756 42.059 -0.213 0.000 1.099 13 L HN 0.132 nan 8.230 nan 0.000 0.483 14 P HA 0.280 nan 4.420 nan 0.000 0.312 14 P C -1.358 175.893 177.300 -0.082 0.000 1.308 14 P CA -0.495 62.562 63.100 -0.072 0.000 0.743 14 P CB 0.938 32.612 31.700 -0.043 0.000 1.364 15 A N -1.757 121.031 122.820 -0.054 0.000 2.342 15 A HA 0.609 4.929 4.320 -0.000 0.000 0.323 15 A C 0.733 178.307 177.584 -0.017 0.000 1.125 15 A CA -0.187 51.825 52.037 -0.042 0.000 0.785 15 A CB 0.256 19.231 19.000 -0.042 0.000 1.221 15 A HN 0.794 nan 8.150 nan 0.000 0.463 16 G N 1.025 109.826 108.800 0.002 0.000 2.179 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 16 G C -0.015 174.898 174.900 0.020 0.000 1.010 16 G CA 0.957 46.066 45.100 0.015 0.000 0.736 16 G HN 0.853 nan 8.290 nan 0.000 0.513 17 K N -0.503 119.912 120.400 0.024 0.000 2.803 17 K HA 0.576 4.896 4.320 -0.000 0.000 0.229 17 K C 0.023 176.654 176.600 0.053 0.000 1.084 17 K CA 0.084 56.389 56.287 0.030 0.000 1.063 17 K CB 1.562 34.069 32.500 0.013 0.000 1.254 17 K HN 0.528 nan 8.250 nan 0.000 0.551 18 A N 1.769 124.639 122.820 0.084 0.000 3.257 18 A HA 0.271 4.591 4.320 -0.000 0.000 0.308 18 A C 0.566 178.213 177.584 0.105 0.000 1.175 18 A CA -0.275 51.844 52.037 0.136 0.000 1.018 18 A CB -0.390 18.738 19.000 0.215 0.000 1.088 18 A HN 0.594 nan 8.150 nan 0.000 0.567 19 T N -2.906 111.692 114.554 0.074 0.000 3.515 19 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 19 T C -2.289 172.435 174.700 0.041 0.000 0.881 19 T CA -0.173 61.961 62.100 0.056 0.000 0.930 19 T CB -0.620 68.274 68.868 0.042 0.000 1.206 19 T HN 0.399 nan 8.240 nan 0.000 0.662 20 P HA 0.593 nan 4.420 nan 0.000 0.276 20 P C 0.900 178.214 177.300 0.024 0.000 1.243 20 P CA -0.178 62.937 63.100 0.025 0.000 0.768 20 P CB 1.592 33.304 31.700 0.019 0.000 0.856 21 A N 6.567 129.398 122.820 0.018 0.000 1.930 21 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 21 A C -0.202 177.389 177.584 0.011 0.000 1.176 21 A CA 0.782 52.827 52.037 0.015 0.000 0.632 21 A CB -1.828 17.179 19.000 0.012 0.000 0.819 21 A HN 0.440 nan 8.150 nan 0.000 0.445 22 P HA -0.138 nan 4.420 nan 0.000 0.216 22 P C -1.271 176.031 177.300 0.004 0.000 1.153 22 P CA 1.991 65.094 63.100 0.006 0.000 0.858 22 P CB -0.783 30.920 31.700 0.005 0.000 0.789 23 P HA 0.072 nan 4.420 nan 0.000 0.212 23 P C 1.945 179.244 177.300 -0.002 0.000 1.131 23 P CA 0.493 63.593 63.100 -0.001 0.000 0.901 23 P CB -0.305 31.392 31.700 -0.005 0.000 0.788 24 V N 0.954 120.873 119.914 0.009 0.000 2.427 24 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 24 V C 2.804 178.901 176.094 0.005 0.000 1.051 24 V CA 2.244 64.554 62.300 0.017 0.000 1.048 24 V CB -1.834 30.019 31.823 0.050 0.000 0.666 24 V HN 0.182 nan 8.190 nan 0.000 0.456 25 G N 1.025 109.829 108.800 0.007 0.000 2.604 25 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 25 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 25 G C -0.188 174.714 174.900 0.002 0.000 1.265 25 G CA 1.321 46.423 45.100 0.003 0.000 0.804 25 G HN 0.516 nan 8.290 nan 0.000 0.579 26 P HA 0.084 nan 4.420 nan 0.000 0.217 26 P C 1.992 179.317 177.300 0.041 0.000 1.151 26 P CA 1.712 64.826 63.100 0.024 0.000 0.828 26 P CB -0.099 31.613 31.700 0.021 0.000 0.788 27 A N -1.480 121.342 122.820 0.004 0.000 2.121 27 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 27 A C 1.941 179.436 177.584 -0.148 0.000 1.154 27 A CA 1.260 53.266 52.037 -0.051 0.000 0.679 27 A CB -1.089 17.869 19.000 -0.070 0.000 0.795 27 A HN 0.157 nan 8.150 nan 0.000 0.458 28 L N -2.890 118.292 121.223 -0.068 0.000 2.600 28 L HA 0.193 4.533 4.340 -0.000 0.000 0.213 28 L C 2.616 179.467 176.870 -0.032 0.000 1.045 28 L CA 0.615 55.393 54.840 -0.103 0.000 0.863 28 L CB -0.646 41.332 42.059 -0.134 0.000 1.189 28 L HN 0.362 nan 8.230 nan 0.000 0.484 29 G N 0.045 108.833 108.800 -0.020 0.000 2.469 29 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 29 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 29 G C 1.364 176.275 174.900 0.018 0.000 1.136 29 G CA 0.597 45.686 45.100 -0.018 0.000 0.759 29 G HN 0.380 nan 8.290 nan 0.000 0.562 30 Q N -0.801 119.044 119.800 0.076 0.000 2.435 30 Q HA 0.008 4.348 4.340 -0.000 0.000 0.207 30 Q C 1.396 177.380 176.000 -0.028 0.000 0.956 30 Q CA 0.470 56.290 55.803 0.029 0.000 0.917 30 Q CB 0.154 28.901 28.738 0.015 0.000 0.997 30 Q HN 0.622 nan 8.270 nan 0.000 0.497 31 H N -0.803 118.236 119.070 -0.051 0.000 2.529 31 H HA 0.222 4.778 4.556 -0.000 0.000 0.277 31 H C 0.545 175.842 175.328 -0.052 0.000 1.004 31 H CA 0.527 56.546 56.048 -0.047 0.000 1.167 31 H CB 0.680 30.412 29.762 -0.051 0.000 1.445 31 H HN 0.307 nan 8.280 nan 0.000 0.554 32 G N 0.626 109.443 108.800 0.030 0.000 2.341 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.278 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.278 32 G C -0.702 174.166 174.900 -0.053 0.000 1.111 32 G CA 0.199 45.299 45.100 0.000 0.000 0.982 32 G HN 0.253 nan 8.290 nan 0.000 0.502 33 V N 0.937 120.754 119.914 -0.162 0.000 2.569 33 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 33 V C 0.037 175.857 176.094 -0.457 0.000 1.044 33 V CA -1.479 60.530 62.300 -0.484 0.000 0.874 33 V CB 1.864 33.311 31.823 -0.627 0.000 1.002 33 V HN 0.409 nan 8.190 nan 0.000 0.424 34 N N 4.199 122.646 118.700 -0.421 0.000 2.406 34 N HA 0.249 4.989 4.740 -0.000 0.000 0.265 34 N C 1.284 176.707 175.510 -0.144 0.000 1.203 34 N CA 0.115 53.080 53.050 -0.141 0.000 0.945 34 N CB 1.209 39.738 38.487 0.069 0.000 1.165 34 N HN 0.637 nan 8.380 nan 0.000 0.485 35 I N 1.767 122.274 120.570 -0.106 0.000 2.194 35 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 35 I C 2.469 178.617 176.117 0.053 0.000 1.093 35 I CA 1.028 62.307 61.300 -0.034 0.000 1.355 35 I CB -0.129 37.861 38.000 -0.016 0.000 1.046 35 I HN 0.537 nan 8.210 nan 0.000 0.413 36 M N 0.920 120.551 119.600 0.051 0.000 2.067 36 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 36 M C 2.185 178.529 176.300 0.075 0.000 1.069 36 M CA 2.024 57.359 55.300 0.058 0.000 1.117 36 M CB -0.676 31.947 32.600 0.039 0.000 1.334 36 M HN 0.240 nan 8.290 nan 0.000 0.407 37 E N -1.123 119.145 120.200 0.115 0.000 2.152 37 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 37 E C 1.768 178.405 176.600 0.062 0.000 0.983 37 E CA 0.886 57.339 56.400 0.089 0.000 0.818 37 E CB -0.150 29.605 29.700 0.092 0.000 0.758 37 E HN 0.394 nan 8.360 nan 0.000 0.467 38 F N 0.241 120.110 119.950 -0.134 0.000 2.407 38 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 38 F C 2.188 177.704 175.800 -0.472 0.000 1.097 38 F CA 0.386 58.229 58.000 -0.262 0.000 1.422 38 F CB -0.345 38.581 39.000 -0.122 0.000 1.067 38 F HN 0.111 nan 8.300 nan 0.000 0.539 39 C N -0.308 118.990 119.300 -0.004 0.000 2.486 39 C HA -0.071 4.389 4.460 -0.000 0.000 0.279 39 C C 2.551 177.537 174.990 -0.006 0.000 1.302 39 C CA 0.401 59.457 59.018 0.063 0.000 1.720 39 C CB -0.759 27.069 27.740 0.146 0.000 2.030 39 C HN 0.331 nan 8.230 nan 0.000 0.490 40 K N 0.475 120.853 120.400 -0.036 0.000 2.360 40 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 40 K C 1.991 178.544 176.600 -0.078 0.000 1.046 40 K CA 0.878 57.147 56.287 -0.030 0.000 0.945 40 K CB -0.084 32.401 32.500 -0.024 0.000 0.750 40 K HN 0.267 nan 8.250 nan 0.000 0.464 41 R N -0.161 120.213 120.500 -0.209 0.000 2.200 41 R HA 0.077 4.417 4.340 -0.000 0.000 0.208 41 R C 1.519 177.740 176.300 -0.132 0.000 1.033 41 R CA 0.893 56.853 56.100 -0.234 0.000 1.000 41 R CB -0.216 29.857 30.300 -0.379 0.000 0.906 41 R HN 0.196 nan 8.270 nan 0.000 0.462 42 F N -0.093 119.863 119.950 0.009 0.000 2.325 42 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 42 F C 1.368 177.172 175.800 0.006 0.000 1.090 42 F CA 0.191 58.198 58.000 0.012 0.000 1.392 42 F CB -0.034 38.982 39.000 0.027 0.000 1.053 42 F HN -0.006 nan 8.300 nan 0.000 0.521 43 N N 0.467 119.268 118.700 0.168 0.000 2.626 43 N HA -0.041 4.699 4.740 -0.000 0.000 0.193 43 N C 1.246 176.792 175.510 0.061 0.000 1.213 43 N CA 0.654 53.762 53.050 0.096 0.000 0.914 43 N CB 0.014 38.538 38.487 0.062 0.000 0.994 43 N HN 0.296 nan 8.380 nan 0.000 0.447 44 A N -0.261 122.598 122.820 0.065 0.000 1.984 44 A HA 0.173 4.493 4.320 -0.000 0.000 0.203 44 A C 1.768 179.378 177.584 0.043 0.000 1.292 44 A CA 0.256 52.315 52.037 0.037 0.000 0.782 44 A CB 0.326 19.334 19.000 0.014 0.000 0.924 44 A HN 0.179 nan 8.150 nan 0.000 0.475 45 E N -0.350 119.893 120.200 0.070 0.000 2.389 45 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 45 E C 1.514 178.143 176.600 0.048 0.000 0.978 45 E CA 0.996 57.431 56.400 0.058 0.000 0.912 45 E CB 0.197 29.940 29.700 0.072 0.000 0.907 45 E HN 0.688 nan 8.360 nan 0.000 0.494 46 T N -2.002 112.588 114.554 0.060 0.000 3.107 46 T HA 0.282 4.632 4.350 -0.000 0.000 0.249 46 T C 1.825 176.536 174.700 0.018 0.000 1.096 46 T CA 0.399 62.514 62.100 0.025 0.000 1.012 46 T CB 0.440 69.314 68.868 0.010 0.000 0.977 46 T HN 0.055 nan 8.240 nan 0.000 0.527 47 A N 1.672 124.508 122.820 0.027 0.000 2.014 47 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 47 A C 2.141 179.729 177.584 0.007 0.000 1.163 47 A CA 1.370 53.418 52.037 0.018 0.000 0.652 47 A CB -0.629 18.384 19.000 0.021 0.000 0.808 47 A HN 0.489 nan 8.150 nan 0.000 0.449 48 D N 0.186 120.590 120.400 0.006 0.000 2.103 48 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 48 D C 0.805 177.101 176.300 -0.007 0.000 0.978 48 D CA 1.029 55.028 54.000 -0.000 0.000 0.829 48 D CB -0.044 40.756 40.800 0.001 0.000 0.981 48 D HN 0.423 nan 8.370 nan 0.000 0.464 49 K N 0.466 120.860 120.400 -0.011 0.000 3.129 49 K HA 0.523 4.843 4.320 -0.000 0.000 0.224 49 K C -0.413 176.171 176.600 -0.026 0.000 1.249 49 K CA -0.455 55.819 56.287 -0.022 0.000 1.177 49 K CB 1.421 33.906 32.500 -0.026 0.000 1.393 49 K HN -0.003 nan 8.250 nan 0.000 0.459 50 A N 0.463 123.271 122.820 -0.019 0.000 2.440 50 A HA 0.523 4.843 4.320 -0.000 0.000 0.251 50 A C 1.259 178.826 177.584 -0.028 0.000 1.089 50 A CA 0.783 52.808 52.037 -0.020 0.000 0.779 50 A CB 0.072 19.066 19.000 -0.010 0.000 1.022 50 A HN 0.704 nan 8.150 nan 0.000 0.492 51 G N 0.457 109.238 108.800 -0.032 0.000 2.428 51 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.199 51 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.199 51 G C 0.047 174.918 174.900 -0.048 0.000 1.005 51 G CA 0.320 45.398 45.100 -0.037 0.000 0.671 51 G HN 1.097 nan 8.290 nan 0.000 0.485 52 M N 2.769 122.335 119.600 -0.057 0.000 2.268 52 M HA 0.706 5.186 4.480 -0.000 0.000 0.344 52 M C 0.096 176.358 176.300 -0.063 0.000 1.106 52 M CA -1.334 53.925 55.300 -0.068 0.000 1.010 52 M CB 0.846 33.394 32.600 -0.087 0.000 1.649 52 M HN 0.065 nan 8.290 nan 0.000 0.443 53 I N 6.458 126.993 120.570 -0.059 0.000 2.662 53 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 53 I C -0.599 175.479 176.117 -0.065 0.000 1.161 53 I CA 0.550 61.814 61.300 -0.060 0.000 1.415 53 I CB -1.048 36.923 38.000 -0.049 0.000 1.385 53 I HN 0.626 nan 8.210 nan 0.000 0.552 54 L N 9.156 130.330 121.223 -0.082 0.000 2.319 54 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 54 L C -2.110 174.700 176.870 -0.102 0.000 1.005 54 L CA -1.785 53.005 54.840 -0.083 0.000 0.828 54 L CB 1.947 43.955 42.059 -0.086 0.000 1.227 54 L HN 0.377 nan 8.230 nan 0.000 0.415 55 P HA 0.131 nan 4.420 nan 0.000 0.271 55 P C -0.740 176.518 177.300 -0.070 0.000 1.220 55 P CA -0.116 62.943 63.100 -0.068 0.000 0.768 55 P CB 1.687 33.364 31.700 -0.039 0.000 0.848 56 V N 3.810 123.676 119.914 -0.081 0.000 2.715 56 V HA 0.321 4.441 4.120 -0.000 0.000 0.310 56 V C 0.373 176.473 176.094 0.010 0.000 1.054 56 V CA -0.698 61.574 62.300 -0.047 0.000 0.928 56 V CB 2.369 34.119 31.823 -0.123 0.000 1.007 56 V HN 0.261 nan 8.190 nan 0.000 0.437 57 V N 5.115 125.061 119.914 0.053 0.000 2.313 57 V HA 0.390 4.510 4.120 -0.000 0.000 0.262 57 V C -0.043 176.099 176.094 0.080 0.000 1.011 57 V CA -0.206 62.121 62.300 0.045 0.000 0.858 57 V CB 0.526 32.364 31.823 0.024 0.000 1.104 57 V HN 0.664 nan 8.190 nan 0.000 0.456 58 I N 3.410 124.049 120.570 0.115 0.000 2.588 58 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 58 I C 0.625 176.754 176.117 0.019 0.000 1.119 58 I CA 0.496 61.894 61.300 0.162 0.000 1.419 58 I CB 1.172 39.342 38.000 0.285 0.000 1.394 58 I HN 0.581 nan 8.210 nan 0.000 0.562 59 T N 3.805 118.302 114.554 -0.094 0.000 2.930 59 T HA 0.548 4.898 4.350 -0.000 0.000 0.313 59 T C -0.261 174.158 174.700 -0.468 0.000 1.019 59 T CA -0.852 61.025 62.100 -0.372 0.000 1.004 59 T CB 0.862 69.321 68.868 -0.681 0.000 0.987 59 T HN 0.399 nan 8.240 nan 0.000 0.456 60 V N 1.975 121.730 119.914 -0.266 0.000 3.403 60 V HA 0.711 4.831 4.120 -0.000 0.000 0.305 60 V C -0.256 175.576 176.094 -0.437 0.000 1.060 60 V CA -0.530 61.679 62.300 -0.151 0.000 1.053 60 V CB 0.468 32.350 31.823 0.099 0.000 1.198 60 V HN 0.877 nan 8.190 nan 0.000 0.447 61 Y N -1.096 119.225 120.300 0.035 0.000 3.118 61 Y HA 0.483 5.033 4.550 -0.000 0.000 0.255 61 Y C 1.004 176.949 175.900 0.074 0.000 2.080 61 Y CA -0.368 57.724 58.100 -0.013 0.000 0.883 61 Y CB 0.831 39.235 38.460 -0.092 0.000 1.413 61 Y HN 0.577 nan 8.280 nan 0.000 0.559 62 E N 0.389 120.785 120.200 0.327 0.000 3.385 62 E HA 0.111 4.461 4.350 -0.000 0.000 0.206 62 E C -0.895 175.823 176.600 0.196 0.000 0.997 62 E CA 0.143 56.663 56.400 0.199 0.000 1.278 62 E CB 0.403 30.183 29.700 0.133 0.000 1.165 62 E HN 0.472 nan 8.360 nan 0.000 0.452 63 D N 0.532 121.090 120.400 0.264 0.000 2.460 63 D HA 0.077 4.717 4.640 -0.000 0.000 0.263 63 D C -0.736 175.682 176.300 0.196 0.000 1.209 63 D CA 0.204 54.331 54.000 0.212 0.000 0.818 63 D CB 0.524 41.468 40.800 0.240 0.000 1.239 63 D HN 0.111 nan 8.370 nan 0.000 0.530 64 K N 0.659 121.210 120.400 0.252 0.000 3.851 64 K HA -0.127 4.193 4.320 -0.000 0.000 0.284 64 K C -0.280 176.498 176.600 0.297 0.000 1.048 64 K CA 0.772 57.201 56.287 0.237 0.000 0.862 64 K CB -1.840 30.745 32.500 0.141 0.000 1.439 64 K HN 0.339 nan 8.250 nan 0.000 0.446 65 S N -0.722 115.241 115.700 0.438 0.000 3.319 65 S HA 0.760 5.230 4.470 -0.000 0.000 0.310 65 S C -0.492 174.314 174.600 0.344 0.000 1.223 65 S CA -0.782 57.599 58.200 0.303 0.000 1.189 65 S CB 1.004 64.149 63.200 -0.092 0.000 1.514 65 S HN 0.487 nan 8.310 nan 0.000 0.554 66 F N -0.293 119.617 119.950 -0.065 0.000 2.183 66 F HA -0.129 4.398 4.527 -0.000 0.000 0.318 66 F C 1.448 177.024 175.800 -0.374 0.000 0.914 66 F CA 0.699 58.663 58.000 -0.059 0.000 0.912 66 F CB -1.164 38.009 39.000 0.289 0.000 4.135 66 F HN 1.181 nan 8.300 nan 0.000 0.137 67 T N -3.251 111.346 114.554 0.071 0.000 3.250 67 T HA 0.475 4.825 4.350 -0.000 0.000 0.265 67 T C 0.393 175.254 174.700 0.269 0.000 0.973 67 T CA 0.416 62.484 62.100 -0.053 0.000 1.040 67 T CB 0.251 68.988 68.868 -0.217 0.000 1.167 67 T HN 0.960 nan 8.240 nan 0.000 0.471 68 F N 0.953 120.939 119.950 0.059 0.000 2.183 68 F HA -0.180 4.347 4.527 0.000 0.000 0.318 68 F C 0.180 176.024 175.800 0.074 0.000 0.129 68 F CA -0.364 57.675 58.000 0.066 0.000 0.912 68 F CB -0.652 38.367 39.000 0.031 0.000 4.134 68 F HN 0.309 nan 8.300 nan 0.000 0.137 69 I N 2.745 123.499 120.570 0.306 0.000 2.919 69 I HA -0.189 3.981 4.170 -0.000 0.000 0.299 69 I C 1.102 177.320 176.117 0.169 0.000 1.221 69 I CA 0.091 61.501 61.300 0.183 0.000 1.424 69 I CB -0.305 37.792 38.000 0.163 0.000 1.358 69 I HN 0.316 nan 8.210 nan 0.000 0.551 70 I N 6.228 126.882 120.570 0.140 0.000 2.533 70 I HA -0.117 4.053 4.170 -0.000 0.000 0.197 70 I C 0.639 176.785 176.117 0.049 0.000 1.052 70 I CA 0.563 61.934 61.300 0.119 0.000 1.375 70 I CB -0.495 37.560 38.000 0.092 0.000 1.199 70 I HN 0.529 nan 8.210 nan 0.000 0.407 71 K N 0.380 120.771 120.400 -0.015 0.000 6.244 71 K HA -0.174 4.146 4.320 -0.000 0.000 0.672 71 K C 0.651 177.256 176.600 0.008 0.000 1.917 71 K CA 0.475 56.762 56.287 0.000 0.000 1.561 71 K CB -1.120 31.385 32.500 0.007 0.000 1.816 71 K HN 0.467 nan 8.250 nan 0.000 0.310 72 T N 1.681 116.238 114.554 0.005 0.000 2.812 72 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 72 T C -0.564 174.135 174.700 -0.002 0.000 1.042 72 T CA 1.556 63.658 62.100 0.004 0.000 1.140 72 T CB -0.156 68.714 68.868 0.005 0.000 0.870 72 T HN 0.485 nan 8.240 nan 0.000 0.445 73 P HA 0.295 nan 4.420 nan 0.000 0.208 73 P C -2.026 175.275 177.300 0.001 0.000 1.107 73 P CA 0.046 63.141 63.100 -0.009 0.000 0.928 73 P CB -0.244 31.437 31.700 -0.032 0.000 0.778 74 P HA 0.378 nan 4.420 nan 0.000 0.291 74 P C -0.584 176.783 177.300 0.112 0.000 1.304 74 P CA -0.616 62.503 63.100 0.031 0.000 0.929 74 P CB 1.054 32.772 31.700 0.030 0.000 1.317 75 A N -0.276 122.600 122.820 0.093 0.000 2.252 75 A HA 0.037 4.357 4.320 -0.000 0.000 0.207 75 A C 1.790 179.433 177.584 0.099 0.000 1.194 75 A CA 1.453 53.538 52.037 0.080 0.000 0.809 75 A CB -0.896 18.134 19.000 0.051 0.000 0.814 75 A HN 0.395 nan 8.150 nan 0.000 0.482 76 S N -2.041 113.765 115.700 0.176 0.000 2.564 76 S HA 0.193 4.663 4.470 -0.000 0.000 0.231 76 S C 1.077 175.729 174.600 0.087 0.000 1.067 76 S CA 0.089 58.365 58.200 0.127 0.000 0.908 76 S CB -0.201 63.092 63.200 0.155 0.000 0.809 76 S HN 0.433 nan 8.310 nan 0.000 0.491 77 F N 1.725 121.674 119.950 -0.002 0.000 2.615 77 F HA 0.382 4.909 4.527 -0.000 0.000 0.297 77 F C 1.637 177.436 175.800 -0.001 0.000 1.124 77 F CA 0.360 58.359 58.000 -0.002 0.000 1.451 77 F CB -0.199 38.800 39.000 -0.002 0.000 1.103 77 F HN 0.159 nan 8.300 nan 0.000 0.569 78 L N -0.837 120.488 121.223 0.169 0.000 2.341 78 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 78 L C 2.261 179.161 176.870 0.050 0.000 1.115 78 L CA 0.573 55.468 54.840 0.092 0.000 0.820 78 L CB -0.308 41.794 42.059 0.071 0.000 0.944 78 L HN 0.184 nan 8.230 nan 0.000 0.452 79 L N 0.033 121.278 121.223 0.036 0.000 2.240 79 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 79 L C 2.595 179.458 176.870 -0.011 0.000 1.106 79 L CA 1.095 55.940 54.840 0.008 0.000 0.793 79 L CB -0.106 41.953 42.059 0.000 0.000 0.927 79 L HN 0.183 nan 8.230 nan 0.000 0.446 80 K N -0.116 120.267 120.400 -0.027 0.000 2.167 80 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 80 K C 2.089 178.678 176.600 -0.018 0.000 1.052 80 K CA 0.936 57.191 56.287 -0.054 0.000 0.956 80 K CB 0.193 32.615 32.500 -0.131 0.000 0.735 80 K HN 0.014 nan 8.250 nan 0.000 0.451 81 K N 0.735 121.143 120.400 0.012 0.000 2.148 81 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 81 K C 1.612 178.219 176.600 0.012 0.000 1.050 81 K CA 1.242 57.542 56.287 0.022 0.000 0.942 81 K CB -0.145 32.379 32.500 0.041 0.000 0.724 81 K HN 0.239 nan 8.250 nan 0.000 0.446 82 A N 0.267 123.092 122.820 0.008 0.000 1.855 82 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 82 A C 2.339 179.923 177.584 -0.001 0.000 1.195 82 A CA 1.575 53.615 52.037 0.005 0.000 0.610 82 A CB -1.022 17.981 19.000 0.005 0.000 0.837 82 A HN 0.333 nan 8.150 nan 0.000 0.444 83 A N -1.491 121.325 122.820 -0.007 0.000 1.930 83 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 83 A C 2.073 179.650 177.584 -0.011 0.000 1.175 83 A CA 1.727 53.758 52.037 -0.011 0.000 0.627 83 A CB -1.226 17.763 19.000 -0.018 0.000 0.815 83 A HN 2.016 nan 8.150 nan 0.000 0.443 84 G N -1.268 107.525 108.800 -0.012 0.000 2.221 84 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.265 84 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.265 84 G C 0.078 174.968 174.900 -0.016 0.000 1.041 84 G CA 0.477 45.570 45.100 -0.010 0.000 0.807 84 G HN 0.938 nan 8.290 nan 0.000 0.502 85 I N -0.507 120.036 120.570 -0.044 0.000 2.433 85 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 85 I C 1.134 177.202 176.117 -0.081 0.000 1.001 85 I CA -1.108 60.161 61.300 -0.051 0.000 1.119 85 I CB 0.903 38.878 38.000 -0.042 0.000 1.289 85 I HN 0.272 nan 8.210 nan 0.000 0.438 86 E N 5.751 125.900 120.200 -0.085 0.000 1.983 86 E HA -0.041 4.309 4.350 -0.000 0.000 0.202 86 E C -0.021 176.503 176.600 -0.127 0.000 0.944 86 E CA 0.902 57.225 56.400 -0.127 0.000 0.903 86 E CB 0.120 29.762 29.700 -0.096 0.000 0.843 86 E HN 0.535 nan 8.360 nan 0.000 0.542 87 K N 0.462 120.797 120.400 -0.107 0.000 2.090 87 K HA 0.337 4.657 4.320 -0.000 0.000 0.249 87 K C 0.207 176.770 176.600 -0.062 0.000 0.995 87 K CA -0.501 55.733 56.287 -0.088 0.000 0.914 87 K CB 1.031 33.491 32.500 -0.066 0.000 1.057 87 K HN 0.195 nan 8.250 nan 0.000 0.462 88 G N 0.296 109.065 108.800 -0.051 0.000 2.630 88 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.236 88 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.236 88 G C 0.984 175.866 174.900 -0.030 0.000 1.248 88 G CA -0.169 44.908 45.100 -0.038 0.000 0.844 88 G HN 0.655 nan 8.290 nan 0.000 0.588 89 S N 0.929 116.614 115.700 -0.025 0.000 2.354 89 S HA -0.051 4.419 4.470 -0.000 0.000 0.219 89 S C 1.544 176.134 174.600 -0.017 0.000 1.035 89 S CA 1.630 59.818 58.200 -0.020 0.000 1.037 89 S CB -0.234 62.956 63.200 -0.017 0.000 0.956 89 S HN 0.576 nan 8.310 nan 0.000 0.428 90 S N 0.072 115.763 115.700 -0.015 0.000 4.659 90 S HA 0.316 4.786 4.470 -0.000 0.000 0.164 90 S C -1.253 173.340 174.600 -0.012 0.000 1.222 90 S CA -0.666 57.527 58.200 -0.012 0.000 1.108 90 S CB 0.255 63.449 63.200 -0.010 0.000 2.063 90 S HN 0.493 nan 8.310 nan 0.000 0.747 91 E N 2.780 122.974 120.200 -0.010 0.000 2.176 91 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 91 E C -2.783 173.811 176.600 -0.009 0.000 0.893 91 E CA -2.235 54.160 56.400 -0.009 0.000 0.761 91 E CB 1.587 31.282 29.700 -0.007 0.000 1.133 91 E HN 0.226 nan 8.360 nan 0.000 0.409 92 P HA -0.084 nan 4.420 nan 0.000 0.266 92 P C -0.367 176.928 177.300 -0.007 0.000 1.195 92 P CA -0.010 63.084 63.100 -0.009 0.000 0.768 92 P CB 0.530 32.225 31.700 -0.009 0.000 0.838 93 K N 0.691 121.087 120.400 -0.007 0.000 3.117 93 K HA -0.194 4.126 4.320 -0.000 0.000 0.269 93 K C 0.755 177.352 176.600 -0.005 0.000 1.098 93 K CA 0.884 57.168 56.287 -0.006 0.000 0.785 93 K CB -1.614 30.883 32.500 -0.005 0.000 1.242 93 K HN 0.714 nan 8.250 nan 0.000 0.491 94 R N -0.320 120.177 120.500 -0.006 0.000 2.599 94 R HA 0.117 4.457 4.340 -0.000 0.000 0.248 94 R C 0.612 176.909 176.300 -0.006 0.000 0.970 94 R CA 0.305 56.401 56.100 -0.005 0.000 1.188 94 R CB 0.629 30.926 30.300 -0.005 0.000 1.736 94 R HN 0.060 nan 8.270 nan 0.000 0.504 95 K N 1.364 121.760 120.400 -0.007 0.000 2.932 95 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 95 K C -0.668 175.927 176.600 -0.008 0.000 1.132 95 K CA -0.304 55.979 56.287 -0.007 0.000 1.071 95 K CB 0.631 33.126 32.500 -0.008 0.000 0.727 95 K HN -0.033 nan 8.250 nan 0.000 0.441 96 I N 3.016 123.581 120.570 -0.008 0.000 2.752 96 I HA -0.060 4.110 4.170 -0.000 0.000 0.286 96 I C 1.122 177.234 176.117 -0.008 0.000 1.180 96 I CA 0.675 61.970 61.300 -0.008 0.000 1.404 96 I CB 0.463 38.459 38.000 -0.007 0.000 1.389 96 I HN 0.151 nan 8.210 nan 0.000 0.549 97 V N 2.691 122.600 119.914 -0.009 0.000 3.440 97 V HA 0.432 4.552 4.120 -0.000 0.000 0.301 97 V C 0.638 176.726 176.094 -0.009 0.000 1.555 97 V CA 0.048 62.343 62.300 -0.009 0.000 1.095 97 V CB 0.424 32.242 31.823 -0.008 0.000 0.936 97 V HN 0.713 nan 8.190 nan 0.000 0.452 98 G N 1.450 110.244 108.800 -0.011 0.000 4.373 98 G HA2 0.532 4.492 3.960 -0.000 0.000 0.337 98 G HA3 0.532 4.492 3.960 -0.000 0.000 0.337 98 G C -0.233 174.661 174.900 -0.010 0.000 1.442 98 G CA -0.542 44.551 45.100 -0.011 0.000 1.150 98 G HN 0.359 nan 8.290 nan 0.000 0.517 99 K N 0.157 120.552 120.400 -0.008 0.000 2.202 99 K HA 0.586 4.906 4.320 -0.000 0.000 0.264 99 K C 0.526 177.122 176.600 -0.007 0.000 1.010 99 K CA -0.439 55.843 56.287 -0.007 0.000 0.940 99 K CB 1.974 34.470 32.500 -0.006 0.000 0.983 99 K HN 0.122 nan 8.250 nan 0.000 0.475 100 V N -0.550 119.360 119.914 -0.006 0.000 5.082 100 V HA 0.436 4.556 4.120 -0.000 0.000 0.154 100 V C -0.203 175.889 176.094 -0.004 0.000 0.918 100 V CA 0.128 62.425 62.300 -0.006 0.000 1.435 100 V CB 1.077 32.896 31.823 -0.006 0.000 2.319 100 V HN 1.008 nan 8.190 nan 0.000 0.393 101 T N -2.332 112.220 114.554 -0.004 0.000 2.677 101 T HA 0.385 4.735 4.350 -0.000 0.000 0.305 101 T C 0.095 174.794 174.700 -0.002 0.000 1.569 101 T CA -0.697 61.402 62.100 -0.003 0.000 0.984 101 T CB 2.442 71.309 68.868 -0.002 0.000 1.629 101 T HN 0.153 nan 8.240 nan 0.000 0.494 102 R N 0.025 120.524 120.500 -0.002 0.000 2.075 102 R HA 0.150 4.490 4.340 -0.000 0.000 0.220 102 R C 1.907 178.207 176.300 -0.001 0.000 1.118 102 R CA 0.494 56.593 56.100 -0.001 0.000 0.986 102 R CB -0.079 30.221 30.300 -0.001 0.000 0.884 102 R HN 0.370 nan 8.270 nan 0.000 0.439 103 K N 0.853 121.253 120.400 -0.001 0.000 2.283 103 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 103 K C 1.828 178.428 176.600 -0.000 0.000 1.048 103 K CA 1.127 57.413 56.287 -0.000 0.000 0.948 103 K CB 0.000 32.500 32.500 -0.000 0.000 0.742 103 K HN 0.309 nan 8.250 nan 0.000 0.458 104 Q N 0.202 120.001 119.800 -0.001 0.000 2.212 104 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 104 Q C 1.611 177.610 176.000 -0.000 0.000 0.950 104 Q CA 0.402 56.205 55.803 -0.000 0.000 0.863 104 Q CB 0.362 29.100 28.738 -0.001 0.000 0.944 104 Q HN 0.077 nan 8.270 nan 0.000 0.465 105 I N 0.805 121.374 120.570 -0.001 0.000 2.928 105 I HA -0.116 4.054 4.170 -0.000 0.000 0.266 105 I C 1.768 177.885 176.117 0.000 0.000 1.234 105 I CA 0.997 62.296 61.300 -0.001 0.000 1.483 105 I CB -0.685 37.314 38.000 -0.002 0.000 1.097 105 I HN 0.276 nan 8.210 nan 0.000 0.455 106 E N 1.242 121.443 120.200 0.000 0.000 2.158 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 106 E C 2.094 178.695 176.600 0.002 0.000 0.982 106 E CA 0.915 57.316 56.400 0.001 0.000 0.823 106 E CB 0.135 29.836 29.700 0.001 0.000 0.766 106 E HN 0.575 nan 8.360 nan 0.000 0.468 107 E N -0.218 119.983 120.200 0.002 0.000 2.340 107 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 107 E C 1.442 178.043 176.600 0.003 0.000 0.996 107 E CA 0.290 56.691 56.400 0.002 0.000 0.869 107 E CB 0.127 29.828 29.700 0.002 0.000 0.835 107 E HN 0.191 nan 8.360 nan 0.000 0.493 108 I N 1.525 122.097 120.570 0.003 0.000 2.761 108 I HA -0.019 4.151 4.170 -0.000 0.000 0.261 108 I C 2.277 178.396 176.117 0.004 0.000 1.198 108 I CA 0.979 62.281 61.300 0.004 0.000 1.482 108 I CB -0.888 37.114 38.000 0.003 0.000 1.100 108 I HN 0.213 nan 8.210 nan 0.000 0.445 109 A N 0.499 123.321 122.820 0.003 0.000 2.123 109 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 109 A C 2.121 179.708 177.584 0.004 0.000 1.152 109 A CA 0.461 52.500 52.037 0.004 0.000 0.728 109 A CB -0.257 18.745 19.000 0.003 0.000 0.814 109 A HN 0.278 nan 8.150 nan 0.000 0.464 110 K N -0.176 120.226 120.400 0.004 0.000 2.432 110 K HA -0.050 4.270 4.320 -0.000 0.000 0.196 110 K C 1.599 178.202 176.600 0.005 0.000 1.038 110 K CA 1.454 57.743 56.287 0.004 0.000 0.986 110 K CB -0.009 32.493 32.500 0.004 0.000 0.782 110 K HN 0.684 nan 8.250 nan 0.000 0.485 111 T N -2.542 112.015 114.554 0.006 0.000 2.990 111 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 111 T C 1.596 176.301 174.700 0.008 0.000 1.039 111 T CA -0.108 61.996 62.100 0.007 0.000 1.036 111 T CB 0.223 69.095 68.868 0.007 0.000 0.994 111 T HN -0.029 nan 8.240 nan 0.000 0.489 112 K N 0.455 120.860 120.400 0.007 0.000 2.487 112 K HA 0.145 4.465 4.320 -0.000 0.000 0.192 112 K C 1.800 178.405 176.600 0.008 0.000 1.027 112 K CA 0.004 56.296 56.287 0.008 0.000 1.054 112 K CB -0.216 32.288 32.500 0.008 0.000 0.824 112 K HN 0.162 nan 8.250 nan 0.000 0.510 113 M N 0.637 120.241 119.600 0.007 0.000 2.143 113 M HA -0.140 4.340 4.480 -0.000 0.000 0.258 113 M C -0.944 175.361 176.300 0.007 0.000 1.071 113 M CA 1.677 56.981 55.300 0.006 0.000 1.088 113 M CB -1.958 30.645 32.600 0.006 0.000 1.360 113 M HN 0.018 nan 8.290 nan 0.000 0.404 114 P HA -0.146 nan 4.420 nan 0.000 0.216 114 P C 0.678 177.984 177.300 0.009 0.000 1.150 114 P CA 1.518 64.624 63.100 0.009 0.000 0.843 114 P CB -0.013 31.693 31.700 0.010 0.000 0.787 115 D N -2.296 118.109 120.400 0.009 0.000 2.440 115 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 115 D C 0.074 176.379 176.300 0.008 0.000 1.150 115 D CA -0.133 53.873 54.000 0.009 0.000 0.832 115 D CB -0.022 40.784 40.800 0.010 0.000 0.992 115 D HN -0.111 nan 8.370 nan 0.000 0.502 116 L N 0.726 121.954 121.223 0.007 0.000 2.416 116 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 116 L C -0.304 176.569 176.870 0.005 0.000 1.093 116 L CA -0.366 54.478 54.840 0.006 0.000 0.801 116 L CB 1.123 43.185 42.059 0.006 0.000 1.191 116 L HN -0.104 nan 8.230 nan 0.000 0.459 117 N N 2.259 120.962 118.700 0.005 0.000 2.416 117 N HA 0.401 5.141 4.740 -0.000 0.000 0.265 117 N C 0.012 175.525 175.510 0.004 0.000 1.195 117 N CA 0.829 53.881 53.050 0.004 0.000 0.943 117 N CB 0.394 38.883 38.487 0.003 0.000 1.115 117 N HN 0.831 nan 8.380 nan 0.000 0.481 118 A N 2.963 125.786 122.820 0.004 0.000 5.100 118 A HA -0.219 4.101 4.320 -0.000 0.000 0.533 118 A C 0.284 177.871 177.584 0.004 0.000 1.142 118 A CA -0.050 51.989 52.037 0.004 0.000 0.463 118 A CB -0.551 18.451 19.000 0.003 0.000 3.021 118 A HN 0.830 nan 8.150 nan 0.000 0.487 119 N N 0.052 118.755 118.700 0.004 0.000 2.235 119 N HA 0.144 4.884 4.740 -0.000 0.000 0.209 119 N C 0.072 175.584 175.510 0.003 0.000 1.122 119 N CA 0.622 53.675 53.050 0.004 0.000 0.845 119 N CB 0.307 38.797 38.487 0.004 0.000 1.004 119 N HN 0.610 nan 8.380 nan 0.000 0.499 120 S N 0.115 115.817 115.700 0.003 0.000 2.681 120 S HA 0.357 4.827 4.470 -0.000 0.000 0.270 120 S C 1.634 176.235 174.600 0.003 0.000 1.209 120 S CA -0.521 57.680 58.200 0.003 0.000 0.988 120 S CB 1.349 64.550 63.200 0.002 0.000 1.006 120 S HN 0.095 nan 8.310 nan 0.000 0.558 121 L N 0.488 121.713 121.223 0.002 0.000 2.354 121 L HA 0.148 4.488 4.340 -0.000 0.000 0.212 121 L C 2.179 179.050 176.870 0.002 0.000 1.091 121 L CA 0.718 55.559 54.840 0.002 0.000 0.828 121 L CB -0.256 41.804 42.059 0.002 0.000 0.973 121 L HN 0.671 nan 8.230 nan 0.000 0.461 122 E N 0.600 120.801 120.200 0.002 0.000 2.112 122 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 122 E C 2.188 178.789 176.600 0.001 0.000 0.979 122 E CA 0.943 57.344 56.400 0.001 0.000 0.814 122 E CB 0.043 29.744 29.700 0.001 0.000 0.762 122 E HN 0.427 nan 8.360 nan 0.000 0.460 123 A N 1.163 123.984 122.820 0.002 0.000 2.067 123 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 123 A C 2.241 179.826 177.584 0.002 0.000 1.156 123 A CA 1.084 53.122 52.037 0.002 0.000 0.683 123 A CB -0.176 18.825 19.000 0.002 0.000 0.808 123 A HN 0.246 nan 8.150 nan 0.000 0.455 124 A N -0.634 122.188 122.820 0.002 0.000 1.929 124 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 124 A C 1.987 179.572 177.584 0.002 0.000 1.176 124 A CA 1.555 53.593 52.037 0.002 0.000 0.628 124 A CB -0.354 18.647 19.000 0.003 0.000 0.816 124 A HN 0.395 nan 8.150 nan 0.000 0.444 125 M N -0.186 119.415 119.600 0.001 0.000 2.492 125 M HA 0.032 4.512 4.480 -0.000 0.000 0.262 125 M C 1.451 177.751 176.300 0.000 0.000 1.090 125 M CA 0.989 56.290 55.300 0.001 0.000 1.110 125 M CB -0.968 31.633 32.600 0.000 0.000 1.407 125 M HN 0.379 nan 8.290 nan 0.000 0.470 126 K N -0.073 120.327 120.400 0.000 0.000 2.296 126 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 126 K C 1.712 178.312 176.600 -0.000 0.000 1.048 126 K CA 0.711 56.998 56.287 0.000 0.000 0.966 126 K CB 0.111 32.611 32.500 0.000 0.000 0.754 126 K HN 0.146 nan 8.250 nan 0.000 0.466 127 I N 1.062 121.633 120.570 0.000 0.000 2.584 127 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 127 I C 1.674 177.791 176.117 -0.000 0.000 1.145 127 I CA 0.840 62.141 61.300 0.000 0.000 1.462 127 I CB -0.035 37.966 38.000 0.002 0.000 1.102 127 I HN 0.061 nan 8.210 nan 0.000 0.433 128 I N 0.191 120.760 120.570 -0.000 0.000 3.176 128 I HA -0.151 4.019 4.170 -0.000 0.000 0.275 128 I C 2.196 178.312 176.117 -0.003 0.000 1.298 128 I CA 1.043 62.343 61.300 -0.001 0.000 1.445 128 I CB -1.281 36.718 38.000 -0.001 0.000 1.075 128 I HN 0.425 nan 8.210 nan 0.000 0.482 129 E N 1.151 121.350 120.200 -0.002 0.000 2.276 129 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 129 E C 2.289 178.887 176.600 -0.003 0.000 0.983 129 E CA 0.703 57.101 56.400 -0.003 0.000 0.861 129 E CB 0.118 29.817 29.700 -0.002 0.000 0.817 129 E HN 0.394 nan 8.360 nan 0.000 0.485 130 G N 0.190 108.989 108.800 -0.003 0.000 2.411 130 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 130 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 130 G C 1.681 176.578 174.900 -0.004 0.000 1.166 130 G CA 1.162 46.260 45.100 -0.003 0.000 0.802 130 G HN 0.385 nan 8.290 nan 0.000 0.533 131 T N -1.529 113.023 114.554 -0.004 0.000 3.113 131 T HA 0.479 4.829 4.350 -0.000 0.000 0.256 131 T C 2.221 176.916 174.700 -0.008 0.000 1.131 131 T CA 1.159 63.256 62.100 -0.005 0.000 1.074 131 T CB 0.374 69.240 68.868 -0.004 0.000 0.944 131 T HN 0.243 nan 8.240 nan 0.000 0.516 132 A N 2.356 125.171 122.820 -0.007 0.000 1.887 132 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 132 A C 2.287 179.865 177.584 -0.009 0.000 1.198 132 A CA 0.476 52.508 52.037 -0.009 0.000 0.628 132 A CB -0.216 18.779 19.000 -0.008 0.000 0.847 132 A HN 0.441 nan 8.150 nan 0.000 0.449 133 K N 0.073 120.469 120.400 -0.007 0.000 2.432 133 K HA 0.036 4.356 4.320 -0.000 0.000 0.196 133 K C 1.689 178.285 176.600 -0.007 0.000 1.038 133 K CA 0.884 57.167 56.287 -0.007 0.000 0.986 133 K CB 0.010 32.507 32.500 -0.006 0.000 0.782 133 K HN 0.361 nan 8.250 nan 0.000 0.485 134 S N 0.081 115.777 115.700 -0.008 0.000 2.558 134 S HA 0.086 4.556 4.470 -0.000 0.000 0.217 134 S C 1.281 175.875 174.600 -0.010 0.000 0.975 134 S CA 0.276 58.472 58.200 -0.008 0.000 0.912 134 S CB 0.160 63.356 63.200 -0.006 0.000 0.776 134 S HN 0.192 nan 8.310 nan 0.000 0.526 135 M N 0.134 119.727 119.600 -0.012 0.000 3.204 135 M HA 0.397 4.877 4.480 -0.000 0.000 0.189 135 M C 0.587 176.877 176.300 -0.016 0.000 1.723 135 M CA 1.476 56.766 55.300 -0.016 0.000 1.510 135 M CB 0.236 32.824 32.600 -0.020 0.000 0.954 135 M HN 0.199 nan 8.290 nan 0.000 0.583 136 G N 1.527 110.317 108.800 -0.016 0.000 4.713 136 G HA2 0.302 4.262 3.960 -0.000 0.000 0.227 136 G HA3 0.302 4.262 3.960 -0.000 0.000 0.227 136 G C -0.994 173.896 174.900 -0.015 0.000 2.776 136 G CA -0.423 44.667 45.100 -0.016 0.000 0.692 136 G HN 0.366 nan 8.290 nan 0.000 0.221 137 I N 1.429 121.991 120.570 -0.014 0.000 2.623 137 I HA 0.276 4.446 4.170 -0.000 0.000 0.275 137 I C 0.033 176.144 176.117 -0.010 0.000 1.108 137 I CA -0.490 60.803 61.300 -0.013 0.000 1.120 137 I CB 1.601 39.593 38.000 -0.014 0.000 1.249 137 I HN 0.195 nan 8.210 nan 0.000 0.500 138 E N 4.867 125.062 120.200 -0.009 0.000 2.338 138 E HA 0.305 4.655 4.350 -0.000 0.000 0.272 138 E C -0.466 176.131 176.600 -0.006 0.000 1.029 138 E CA -0.602 55.794 56.400 -0.007 0.000 0.872 138 E CB 1.446 31.142 29.700 -0.006 0.000 1.015 138 E HN 0.412 nan 8.360 nan 0.000 0.417 139 V N 2.747 122.658 119.914 -0.005 0.000 2.385 139 V HA 0.458 4.578 4.120 -0.000 0.000 0.269 139 V C 0.025 176.117 176.094 -0.004 0.000 1.043 139 V CA -0.493 61.805 62.300 -0.004 0.000 0.906 139 V CB 0.825 32.646 31.823 -0.004 0.000 0.995 139 V HN 0.398 nan 8.190 nan 0.000 0.467 140 V N 0.000 119.912 119.914 -0.004 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 140 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556