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 3itp_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTKRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.690 176.870 -0.300 0.000 1.165 7 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 7 L CB 0.000 42.078 42.059 0.031 0.000 0.961 8 H N 0.925 120.059 119.070 0.108 0.000 2.637 8 H HA 0.425 5.269 4.556 0.480 0.000 0.363 8 H C -1.088 174.283 175.328 0.071 0.000 1.131 8 H CA -0.826 55.267 56.048 0.075 0.000 1.183 8 H CB 2.853 32.668 29.762 0.088 0.000 1.637 8 H HN 0.334 nan 8.280 nan 0.000 0.531 9 K N 2.167 122.638 120.400 0.119 0.000 2.234 9 K HA 0.245 4.847 4.320 0.469 0.000 0.282 9 K C -0.117 176.545 176.600 0.103 0.000 1.039 9 K CA -0.220 56.092 56.287 0.042 0.000 0.928 9 K CB 1.146 33.577 32.500 -0.115 0.000 1.039 9 K HN 0.549 nan 8.250 nan 0.000 0.470 10 E N 3.595 123.871 120.200 0.128 0.000 2.256 10 E HA 0.294 4.925 4.350 0.469 0.000 0.267 10 E C -2.484 174.217 176.600 0.167 0.000 0.892 10 E CA -2.381 54.130 56.400 0.184 0.000 0.775 10 E CB 1.724 31.630 29.700 0.343 0.000 1.207 10 E HN 0.350 nan 8.360 nan 0.000 0.420 11 P HA 0.195 nan 4.420 nan 0.000 0.271 11 P C -1.189 176.213 177.300 0.171 0.000 1.218 11 P CA -0.033 63.138 63.100 0.117 0.000 0.780 11 P CB 1.043 32.787 31.700 0.073 0.000 0.901 12 A N 1.644 124.546 122.820 0.136 0.000 2.610 12 A HA 0.762 5.364 4.320 0.469 0.000 0.291 12 A C -0.700 176.939 177.584 0.092 0.000 1.086 12 A CA -0.444 51.683 52.037 0.151 0.000 0.677 12 A CB 1.244 20.352 19.000 0.180 0.000 1.278 12 A HN 0.618 nan 8.150 nan 0.000 0.414 13 T N -1.157 113.445 114.554 0.081 0.000 2.893 13 T HA 0.593 5.224 4.350 0.469 0.000 0.291 13 T C -0.593 174.137 174.700 0.049 0.000 1.028 13 T CA -0.590 61.542 62.100 0.054 0.000 0.995 13 T CB 1.177 70.070 68.868 0.041 0.000 1.051 13 T HN 1.453 nan 8.240 nan 0.000 0.470 14 L N 3.347 124.591 121.223 0.036 0.000 2.462 14 L HA 0.394 5.016 4.340 0.469 0.000 0.272 14 L C 0.628 177.513 176.870 0.025 0.000 1.166 14 L CA -0.036 54.821 54.840 0.029 0.000 0.880 14 L CB -0.388 41.683 42.059 0.019 0.000 1.142 14 L HN 0.851 nan 8.230 nan 0.000 0.473 15 I N 2.975 123.561 120.570 0.026 0.000 2.512 15 I HA 0.134 4.585 4.170 0.469 0.000 0.247 15 I C 0.616 176.740 176.117 0.012 0.000 1.094 15 I CA 0.284 61.596 61.300 0.020 0.000 1.427 15 I CB 0.004 38.019 38.000 0.024 0.000 1.149 15 I HN 0.540 nan 8.210 nan 0.000 0.438 16 K N 0.787 121.194 120.400 0.011 0.000 2.569 16 K HA 0.505 5.107 4.320 0.469 0.000 0.259 16 K C -1.415 175.187 176.600 0.004 0.000 0.932 16 K CA -0.575 55.715 56.287 0.004 0.000 0.833 16 K CB 2.118 34.617 32.500 -0.002 0.000 1.340 16 K HN 0.050 nan 8.250 nan 0.000 0.429 17 A N 4.126 126.948 122.820 0.003 0.000 2.462 17 A HA 0.292 4.894 4.320 0.469 0.000 0.243 17 A C 0.666 178.250 177.584 -0.000 0.000 1.076 17 A CA 0.165 52.206 52.037 0.007 0.000 0.773 17 A CB -0.035 18.972 19.000 0.012 0.000 1.010 17 A HN 0.727 nan 8.150 nan 0.000 0.493 18 I N 0.054 120.626 120.570 0.004 0.000 3.523 18 I HA 0.206 4.658 4.170 0.469 0.000 0.244 18 I C 0.562 176.682 176.117 0.005 0.000 1.110 18 I CA 0.410 61.705 61.300 -0.008 0.000 1.517 18 I CB 0.038 38.031 38.000 -0.012 0.000 1.505 18 I HN 0.841 nan 8.210 nan 0.000 0.460 19 D N -0.458 119.961 120.400 0.031 0.000 3.158 19 D HA 0.154 5.076 4.640 0.469 0.000 0.314 19 D C 0.989 177.338 176.300 0.083 0.000 1.308 19 D CA 0.149 54.193 54.000 0.074 0.000 1.001 19 D CB 0.195 41.044 40.800 0.082 0.000 1.389 19 D HN 0.036 nan 8.370 nan 0.000 0.595 20 G N -0.769 108.089 108.800 0.097 0.000 2.432 20 G HA2 -0.103 4.138 3.960 0.469 0.000 0.219 20 G HA3 -0.103 4.138 3.960 0.469 0.000 0.219 20 G C 0.616 175.557 174.900 0.070 0.000 1.135 20 G CA 1.539 46.695 45.100 0.093 0.000 0.767 20 G HN 0.688 nan 8.290 nan 0.000 0.550 21 D N -0.852 119.576 120.400 0.047 0.000 2.513 21 D HA 0.130 5.051 4.640 0.469 0.000 0.222 21 D C 0.595 176.900 176.300 0.009 0.000 1.210 21 D CA 0.148 54.165 54.000 0.029 0.000 0.825 21 D CB -0.258 40.557 40.800 0.025 0.000 1.037 21 D HN 0.250 nan 8.370 nan 0.000 0.506 22 T N -2.464 112.096 114.554 0.011 0.000 2.893 22 T HA 0.694 5.325 4.350 0.469 0.000 0.293 22 T C -0.864 173.839 174.700 0.005 0.000 1.027 22 T CA -0.969 61.129 62.100 -0.002 0.000 0.988 22 T CB 2.263 71.123 68.868 -0.014 0.000 1.043 22 T HN 0.037 nan 8.240 nan 0.000 0.461 23 V N 1.209 121.123 119.914 0.000 0.000 3.012 23 V HA 0.786 5.188 4.120 0.469 0.000 0.307 23 V C -1.537 174.561 176.094 0.006 0.000 1.166 23 V CA -0.974 61.329 62.300 0.005 0.000 0.974 23 V CB 2.380 34.207 31.823 0.008 0.000 1.040 23 V HN 1.140 nan 8.190 nan 0.000 0.428 24 K N 5.607 126.013 120.400 0.011 0.000 2.234 24 K HA 0.735 5.337 4.320 0.469 0.000 0.277 24 K C -1.377 175.240 176.600 0.029 0.000 1.038 24 K CA -0.112 56.186 56.287 0.019 0.000 0.888 24 K CB 0.731 33.240 32.500 0.015 0.000 1.091 24 K HN 0.694 nan 8.250 nan 0.000 0.467 25 L N 3.744 124.994 121.223 0.045 0.000 2.333 25 L HA 0.552 5.173 4.340 0.469 0.000 0.263 25 L C -0.348 176.578 176.870 0.093 0.000 1.014 25 L CA -1.229 53.649 54.840 0.063 0.000 0.820 25 L CB 2.069 44.166 42.059 0.064 0.000 1.352 25 L HN 0.579 nan 8.230 nan 0.000 0.421 26 M N 2.334 121.991 119.600 0.096 0.000 2.080 26 M HA 0.345 5.107 4.480 0.469 0.000 0.350 26 M C -1.827 174.576 176.300 0.171 0.000 1.173 26 M CA -0.368 54.997 55.300 0.109 0.000 1.052 26 M CB 0.703 33.342 32.600 0.065 0.000 1.577 26 M HN 0.498 nan 8.290 nan 0.000 0.455 27 Y N 4.966 125.295 120.300 0.049 0.000 2.406 27 Y HA 0.334 5.168 4.550 0.474 0.000 0.340 27 Y C -0.193 175.750 175.900 0.071 0.000 0.975 27 Y CA -0.898 57.243 58.100 0.068 0.000 1.056 27 Y CB 1.146 39.665 38.460 0.098 0.000 1.210 27 Y HN 0.801 nan 8.280 nan 0.000 0.448 28 K N 4.697 124.710 120.400 -0.645 0.000 3.003 28 K HA -0.258 4.344 4.320 0.469 0.000 0.257 28 K C 0.869 177.358 176.600 -0.185 0.000 0.958 28 K CA 1.180 57.195 56.287 -0.454 0.000 0.707 28 K CB -1.666 30.485 32.500 -0.581 0.000 1.279 28 K HN 1.400 nan 8.250 nan 0.000 0.479 29 G N -0.515 108.227 108.800 -0.097 0.000 2.162 29 G HA2 -0.288 3.953 3.960 0.469 0.000 0.260 29 G HA3 -0.288 3.953 3.960 0.469 0.000 0.260 29 G C -0.218 174.678 174.900 -0.007 0.000 0.976 29 G CA 0.474 45.551 45.100 -0.037 0.000 0.655 29 G HN 0.311 nan 8.290 nan 0.000 0.533 30 Q N 0.162 119.970 119.800 0.014 0.000 2.365 30 Q HA 0.496 5.118 4.340 0.469 0.000 0.269 30 Q C -2.627 173.422 176.000 0.081 0.000 1.061 30 Q CA -2.117 53.714 55.803 0.045 0.000 0.816 30 Q CB 2.715 31.484 28.738 0.053 0.000 1.325 30 Q HN 0.282 nan 8.270 nan 0.000 0.446 31 P HA 0.275 nan 4.420 nan 0.000 0.276 31 P C -0.747 176.603 177.300 0.082 0.000 1.235 31 P CA 0.018 63.159 63.100 0.069 0.000 0.772 31 P CB 0.798 32.525 31.700 0.044 0.000 0.871 32 M N 1.384 121.039 119.600 0.092 0.000 2.371 32 M HA 0.223 4.984 4.480 0.469 0.000 0.287 32 M C -0.443 175.894 176.300 0.061 0.000 1.149 32 M CA -0.340 55.014 55.300 0.092 0.000 0.929 32 M CB 2.816 35.501 32.600 0.142 0.000 1.683 32 M HN 0.092 nan 8.290 nan 0.000 0.470 33 T N 3.764 118.345 114.554 0.046 0.000 2.749 33 T HA 0.322 4.954 4.350 0.469 0.000 0.295 33 T C -0.249 174.463 174.700 0.019 0.000 0.936 33 T CA -0.507 61.608 62.100 0.025 0.000 1.060 33 T CB 0.268 69.147 68.868 0.018 0.000 0.904 33 T HN 0.275 nan 8.240 nan 0.000 0.500 34 K N 3.018 123.417 120.400 -0.001 0.000 2.183 34 K HA 0.429 5.031 4.320 0.469 0.000 0.274 34 K C 0.010 176.592 176.600 -0.029 0.000 1.009 34 K CA -0.888 55.383 56.287 -0.027 0.000 0.888 34 K CB 1.817 34.279 32.500 -0.064 0.000 1.078 34 K HN 0.346 nan 8.250 nan 0.000 0.459 35 R N 3.092 123.572 120.500 -0.034 0.000 2.294 35 R HA 0.304 4.925 4.340 0.469 0.000 0.319 35 R C -0.531 175.732 176.300 -0.061 0.000 0.984 35 R CA -0.399 55.677 56.100 -0.040 0.000 0.861 35 R CB 0.350 30.626 30.300 -0.039 0.000 1.104 35 R HN 0.569 nan 8.270 nan 0.000 0.451 36 L N 5.897 127.091 121.223 -0.048 0.000 2.462 36 L HA 0.164 4.785 4.340 0.469 0.000 0.272 36 L C 0.304 177.138 176.870 -0.059 0.000 1.166 36 L CA -0.207 54.600 54.840 -0.054 0.000 0.880 36 L CB 0.304 42.356 42.059 -0.010 0.000 1.142 36 L HN 0.528 nan 8.230 nan 0.000 0.473 37 L N 5.487 126.620 121.223 -0.150 0.000 2.514 37 L HA -0.040 4.582 4.340 0.469 0.000 0.280 37 L C 1.073 177.957 176.870 0.023 0.000 1.223 37 L CA 0.072 54.820 54.840 -0.152 0.000 0.864 37 L CB 0.283 42.013 42.059 -0.547 0.000 1.118 37 L HN 0.674 nan 8.230 nan 0.000 0.494 38 L N 1.553 122.843 121.223 0.111 0.000 4.696 38 L HA -0.206 4.416 4.340 0.469 0.000 0.425 38 L C -0.233 176.732 176.870 0.159 0.000 1.115 38 L CA 0.358 55.298 54.840 0.167 0.000 0.996 38 L CB -1.998 40.189 42.059 0.214 0.000 2.077 38 L HN 0.577 nan 8.230 nan 0.000 0.792 39 V N -4.828 115.180 119.914 0.156 0.000 3.130 39 V HA 0.941 5.342 4.120 0.469 0.000 0.310 39 V C -1.027 175.172 176.094 0.175 0.000 1.158 39 V CA -0.597 61.785 62.300 0.137 0.000 1.029 39 V CB 2.790 34.665 31.823 0.086 0.000 1.057 39 V HN 0.100 nan 8.190 nan 0.000 0.436 40 D N 1.442 121.925 120.400 0.138 0.000 2.602 40 D HA 0.592 5.514 4.640 0.469 0.000 0.245 40 D C -0.210 176.124 176.300 0.057 0.000 1.325 40 D CA 0.208 54.294 54.000 0.144 0.000 0.952 40 D CB 1.949 42.874 40.800 0.210 0.000 1.317 40 D HN 1.159 nan 8.370 nan 0.000 0.577 41 T N 1.304 115.884 114.554 0.043 0.000 2.922 41 T HA 0.718 5.349 4.350 0.469 0.000 0.285 41 T C -2.358 172.353 174.700 0.018 0.000 1.005 41 T CA -1.764 60.343 62.100 0.011 0.000 1.061 41 T CB 1.327 70.207 68.868 0.020 0.000 1.007 41 T HN 0.094 nan 8.240 nan 0.000 0.502 42 P HA 0.219 nan 4.420 nan 0.000 0.269 42 P C 0.257 177.570 177.300 0.022 0.000 1.215 42 P CA -0.354 62.748 63.100 0.002 0.000 0.780 42 P CB 0.423 32.118 31.700 -0.009 0.000 0.898 51 N N 1.453 120.204 118.700 0.086 0.000 2.461 51 N HA 0.004 5.025 4.740 0.469 0.000 0.188 51 N C -0.109 175.353 175.510 -0.080 0.000 1.134 51 N CA 0.461 53.516 53.050 0.009 0.000 0.878 51 N CB 0.025 38.556 38.487 0.074 0.000 0.972 51 N HN 0.517 nan 8.380 nan 0.000 0.456 52 E N 0.466 120.604 120.200 -0.104 0.000 2.259 52 E HA 0.253 4.884 4.350 0.469 0.000 0.257 52 E C -0.800 175.697 176.600 -0.172 0.000 0.998 52 E CA -0.944 55.392 56.400 -0.107 0.000 0.866 52 E CB 1.647 31.312 29.700 -0.060 0.000 1.220 52 E HN 0.007 nan 8.360 nan 0.000 0.415 53 K N 0.704 120.997 120.400 -0.178 0.000 2.448 53 K HA -0.060 4.542 4.320 0.469 0.000 0.278 53 K C -0.799 175.646 176.600 -0.259 0.000 1.009 53 K CA 0.337 56.436 56.287 -0.314 0.000 0.995 53 K CB 0.084 32.386 32.500 -0.331 0.000 0.917 53 K HN 0.550 nan 8.250 nan 0.000 0.481 54 Y N 0.180 120.392 120.300 -0.147 0.000 4.916 54 Y HA -0.290 4.543 4.550 0.471 0.000 0.247 54 Y C 1.362 177.175 175.900 -0.144 0.000 0.962 54 Y CA 1.094 59.109 58.100 -0.142 0.000 1.933 54 Y CB -2.099 36.272 38.460 -0.149 0.000 1.451 54 Y HN 0.910 nan 8.280 nan 0.000 0.539 55 G N -0.244 108.494 108.800 -0.105 0.000 2.421 55 G HA2 -0.153 4.088 3.960 0.469 0.000 0.216 55 G HA3 -0.153 4.088 3.960 0.469 0.000 0.216 55 G C -0.513 174.288 174.900 -0.166 0.000 1.171 55 G CA 1.489 46.517 45.100 -0.119 0.000 0.775 55 G HN 0.401 nan 8.290 nan 0.000 0.543 56 P HA 0.006 nan 4.420 nan 0.000 0.217 56 P C 1.416 178.702 177.300 -0.023 0.000 1.150 56 P CA 1.147 64.046 63.100 -0.335 0.000 0.832 56 P CB 0.116 31.512 31.700 -0.506 0.000 0.787 57 E N -0.308 119.889 120.200 -0.005 0.000 2.072 57 E HA -0.100 4.532 4.350 0.469 0.000 0.191 57 E C 2.135 178.810 176.600 0.126 0.000 0.985 57 E CA 1.427 57.882 56.400 0.090 0.000 0.801 57 E CB -1.192 28.593 29.700 0.142 0.000 0.750 57 E HN 0.115 nan 8.360 nan 0.000 0.452 58 A N 0.395 123.269 122.820 0.089 0.000 1.877 58 A HA -0.189 4.413 4.320 0.469 0.000 0.216 58 A C 2.350 180.028 177.584 0.158 0.000 1.186 58 A CA 1.866 53.956 52.037 0.088 0.000 0.620 58 A CB -0.748 18.272 19.000 0.034 0.000 0.822 58 A HN 0.209 nan 8.150 nan 0.000 0.443 59 S N 0.021 115.817 115.700 0.159 0.000 2.370 59 S HA -0.103 4.648 4.470 0.469 0.000 0.226 59 S C 2.279 176.982 174.600 0.172 0.000 1.033 59 S CA 1.321 59.633 58.200 0.185 0.000 1.011 59 S CB -0.506 62.862 63.200 0.280 0.000 0.852 59 S HN 0.810 nan 8.310 nan 0.000 0.457 60 A N 0.652 123.578 122.820 0.176 0.000 1.930 60 A HA -0.035 4.567 4.320 0.469 0.000 0.217 60 A C 1.896 179.566 177.584 0.144 0.000 1.175 60 A CA 1.253 53.376 52.037 0.143 0.000 0.627 60 A CB -0.773 18.304 19.000 0.128 0.000 0.815 60 A HN 0.515 nan 8.150 nan 0.000 0.443 61 F N 1.080 121.054 119.950 0.040 0.000 2.084 61 F HA -0.145 4.658 4.527 0.459 0.000 0.296 61 F C 2.534 178.348 175.800 0.022 0.000 1.111 61 F CA 2.290 60.306 58.000 0.027 0.000 1.224 61 F CB -0.459 38.553 39.000 0.021 0.000 0.991 61 F HN 0.200 nan 8.300 nan 0.000 0.471 62 T N 0.736 115.472 114.554 0.302 0.000 2.684 62 T HA -0.260 4.372 4.350 0.469 0.000 0.267 62 T C 1.999 176.718 174.700 0.031 0.000 1.036 62 T CA 1.760 63.956 62.100 0.160 0.000 1.148 62 T CB -0.398 68.569 68.868 0.166 0.000 0.863 62 T HN 0.241 nan 8.240 nan 0.000 0.436 63 K N 1.098 121.524 120.400 0.043 0.000 2.044 63 K HA -0.198 4.403 4.320 0.469 0.000 0.210 63 K C 2.376 178.961 176.600 -0.026 0.000 1.049 63 K CA 1.647 57.943 56.287 0.014 0.000 0.927 63 K CB -0.142 32.378 32.500 0.033 0.000 0.713 63 K HN 0.208 nan 8.250 nan 0.000 0.443 64 K N 0.336 120.699 120.400 -0.062 0.000 2.057 64 K HA -0.134 4.468 4.320 0.469 0.000 0.206 64 K C 2.269 178.787 176.600 -0.137 0.000 1.050 64 K CA 1.490 57.716 56.287 -0.102 0.000 0.935 64 K CB -0.081 32.336 32.500 -0.139 0.000 0.715 64 K HN 0.180 nan 8.250 nan 0.000 0.439 65 M N 0.582 120.060 119.600 -0.203 0.000 2.086 65 M HA -0.166 4.596 4.480 0.469 0.000 0.261 65 M C 1.989 178.239 176.300 -0.084 0.000 1.067 65 M CA 1.767 56.953 55.300 -0.190 0.000 1.116 65 M CB 0.084 32.539 32.600 -0.241 0.000 1.348 65 M HN 0.167 nan 8.290 nan 0.000 0.407 66 V N -2.932 116.952 119.914 -0.050 0.000 2.591 66 V HA -0.107 4.295 4.120 0.469 0.000 0.249 66 V C 1.594 177.679 176.094 -0.014 0.000 1.053 66 V CA 1.658 63.947 62.300 -0.017 0.000 1.068 66 V CB -1.059 30.763 31.823 -0.000 0.000 0.689 66 V HN 0.479 nan 8.190 nan 0.000 0.462 67 E N 0.890 121.077 120.200 -0.021 0.000 2.208 67 E HA -0.104 4.527 4.350 0.469 0.000 0.193 67 E C 1.721 178.311 176.600 -0.018 0.000 0.988 67 E CA 1.140 57.532 56.400 -0.015 0.000 0.828 67 E CB -0.108 29.584 29.700 -0.014 0.000 0.763 67 E HN 0.597 nan 8.360 nan 0.000 0.478 68 N N 0.328 119.010 118.700 -0.030 0.000 2.424 68 N HA 0.039 5.061 4.740 0.469 0.000 0.178 68 N C -0.110 175.389 175.510 -0.018 0.000 1.060 68 N CA 0.227 53.260 53.050 -0.028 0.000 0.901 68 N CB 0.241 38.702 38.487 -0.044 0.000 0.979 68 N HN 0.013 nan 8.380 nan 0.000 0.451 69 A N 1.149 123.960 122.820 -0.014 0.000 2.477 69 A HA 0.115 4.717 4.320 0.469 0.000 0.246 69 A C 1.347 178.934 177.584 0.006 0.000 1.078 69 A CA -0.213 51.823 52.037 -0.002 0.000 0.770 69 A CB 0.334 19.338 19.000 0.007 0.000 1.011 69 A HN 0.361 nan 8.150 nan 0.000 0.494 70 K N 1.511 121.916 120.400 0.009 0.000 2.314 70 K HA 0.086 4.687 4.320 0.469 0.000 0.198 70 K C 0.525 177.135 176.600 0.018 0.000 1.045 70 K CA 1.141 57.435 56.287 0.011 0.000 0.988 70 K CB 0.151 32.656 32.500 0.008 0.000 0.783 70 K HN 0.466 nan 8.250 nan 0.000 0.484 71 K N 1.229 121.643 120.400 0.024 0.000 2.541 71 K HA 0.320 4.921 4.320 0.469 0.000 0.250 71 K C -1.577 175.051 176.600 0.048 0.000 0.950 71 K CA -0.611 55.695 56.287 0.032 0.000 0.805 71 K CB 1.327 33.844 32.500 0.028 0.000 1.166 71 K HN 0.088 nan 8.250 nan 0.000 0.430 72 I N 3.216 123.818 120.570 0.054 0.000 2.412 72 I HA 0.306 4.758 4.170 0.469 0.000 0.296 72 I C -0.358 175.810 176.117 0.086 0.000 0.987 72 I CA -0.663 60.680 61.300 0.071 0.000 1.180 72 I CB 1.982 40.016 38.000 0.057 0.000 1.340 72 I HN 0.614 nan 8.210 nan 0.000 0.455 73 E N 4.146 124.418 120.200 0.120 0.000 2.312 73 E HA 0.590 5.222 4.350 0.469 0.000 0.267 73 E C -1.458 175.222 176.600 0.134 0.000 0.894 73 E CA -0.788 55.682 56.400 0.116 0.000 0.773 73 E CB 3.168 32.909 29.700 0.068 0.000 1.241 73 E HN 0.188 nan 8.360 nan 0.000 0.432 74 V N 1.729 121.673 119.914 0.051 0.000 2.459 74 V HA 0.321 4.722 4.120 0.469 0.000 0.295 74 V C -0.536 175.496 176.094 -0.104 0.000 1.029 74 V CA -0.520 61.711 62.300 -0.114 0.000 0.874 74 V CB 1.659 33.250 31.823 -0.387 0.000 0.985 74 V HN 0.659 nan 8.190 nan 0.000 0.438 75 E N 3.858 124.024 120.200 -0.056 0.000 2.279 75 E HA 0.455 5.086 4.350 0.469 0.000 0.252 75 E C -1.425 175.184 176.600 0.015 0.000 0.894 75 E CA -0.537 55.919 56.400 0.093 0.000 0.785 75 E CB 0.966 30.908 29.700 0.403 0.000 1.237 75 E HN 0.478 nan 8.360 nan 0.000 0.418 76 F N 2.043 122.076 119.950 0.139 0.000 2.410 76 F HA 0.173 4.991 4.527 0.485 0.000 0.334 76 F C 1.341 177.224 175.800 0.137 0.000 1.134 76 F CA -0.049 57.994 58.000 0.072 0.000 1.227 76 F CB 0.496 39.514 39.000 0.029 0.000 1.194 76 F HN 0.460 nan 8.300 nan 0.000 0.571 77 D N 0.422 120.998 120.400 0.293 0.000 2.496 77 D HA 0.174 5.095 4.640 0.469 0.000 0.283 77 D C 0.956 177.356 176.300 0.166 0.000 1.214 77 D CA -0.170 53.971 54.000 0.234 0.000 1.089 77 D CB 0.872 41.780 40.800 0.179 0.000 1.141 77 D HN 0.250 nan 8.370 nan 0.000 0.580 78 K N -0.505 119.961 120.400 0.109 0.000 2.361 78 K HA 0.171 4.773 4.320 0.469 0.000 0.196 78 K C 1.023 177.651 176.600 0.047 0.000 1.039 78 K CA 0.004 56.334 56.287 0.072 0.000 1.001 78 K CB 0.099 32.632 32.500 0.054 0.000 0.795 78 K HN 0.364 nan 8.250 nan 0.000 0.495 79 G N 1.399 110.226 108.800 0.046 0.000 2.882 79 G HA2 0.088 4.330 3.960 0.469 0.000 0.164 79 G HA3 0.088 4.330 3.960 0.469 0.000 0.164 79 G C -0.557 174.338 174.900 -0.009 0.000 1.429 79 G CA -0.411 44.700 45.100 0.017 0.000 1.059 79 G HN 0.229 nan 8.290 nan 0.000 0.581 80 Q N -0.553 119.227 119.800 -0.032 0.000 2.364 80 Q HA 0.319 4.941 4.340 0.469 0.000 0.267 80 Q C 0.431 176.407 176.000 -0.040 0.000 0.999 80 Q CA 0.038 55.806 55.803 -0.058 0.000 0.886 80 Q CB 1.146 29.831 28.738 -0.088 0.000 1.243 80 Q HN 0.491 nan 8.270 nan 0.000 0.415 81 R N 0.879 121.334 120.500 -0.075 0.000 2.308 81 R HA 0.111 4.733 4.340 0.469 0.000 0.202 81 R C 0.016 176.317 176.300 0.002 0.000 0.898 81 R CA 0.833 56.892 56.100 -0.068 0.000 1.046 81 R CB 0.888 30.943 30.300 -0.409 0.000 1.026 81 R HN 0.880 nan 8.270 nan 0.000 0.512 82 T N -0.654 113.879 114.554 -0.035 0.000 2.893 82 T HA 0.325 4.957 4.350 0.469 0.000 0.291 82 T C -0.687 173.986 174.700 -0.045 0.000 1.028 82 T CA -1.156 60.934 62.100 -0.015 0.000 0.995 82 T CB 2.371 71.227 68.868 -0.020 0.000 1.051 82 T HN -0.015 nan 8.240 nan 0.000 0.470 83 D N 0.721 121.100 120.400 -0.035 0.000 2.529 83 D HA 0.239 5.160 4.640 0.469 0.000 0.273 83 D C 1.252 177.479 176.300 -0.122 0.000 1.197 83 D CA -1.108 52.845 54.000 -0.079 0.000 1.070 83 D CB 0.808 41.583 40.800 -0.041 0.000 1.134 83 D HN 0.719 nan 8.370 nan 0.000 0.590 84 K N -0.973 119.279 120.400 -0.246 0.000 2.515 84 K HA -0.142 4.460 4.320 0.469 0.000 0.196 84 K C 0.382 176.716 176.600 -0.442 0.000 1.038 84 K CA 0.962 57.027 56.287 -0.369 0.000 0.967 84 K CB -0.450 31.759 32.500 -0.486 0.000 0.780 84 K HN 0.385 nan 8.250 nan 0.000 0.483 85 Y N 0.235 120.516 120.300 -0.032 0.000 2.458 85 Y HA 0.274 5.105 4.550 0.467 0.000 0.256 85 Y C 1.488 177.378 175.900 -0.017 0.000 1.159 85 Y CA -0.031 58.056 58.100 -0.023 0.000 1.261 85 Y CB 0.960 39.404 38.460 -0.026 0.000 1.119 85 Y HN 0.330 nan 8.280 nan 0.000 0.524 86 G N 0.794 109.640 108.800 0.076 0.000 2.159 86 G HA2 -0.290 3.952 3.960 0.469 0.000 0.256 86 G HA3 -0.290 3.952 3.960 0.469 0.000 0.256 86 G C 0.325 175.264 174.900 0.065 0.000 0.977 86 G CA -0.346 44.786 45.100 0.054 0.000 0.652 86 G HN 0.305 nan 8.290 nan 0.000 0.531 87 R N 0.556 121.105 120.500 0.082 0.000 2.438 87 R HA 0.471 5.093 4.340 0.469 0.000 0.287 87 R C 1.132 177.463 176.300 0.052 0.000 1.077 87 R CA 0.170 56.307 56.100 0.062 0.000 1.034 87 R CB 0.711 31.047 30.300 0.059 0.000 0.993 87 R HN 0.288 nan 8.270 nan 0.000 0.459 88 G N 2.830 111.665 108.800 0.058 0.000 2.398 88 G HA2 0.249 4.491 3.960 0.469 0.000 0.246 88 G HA3 0.249 4.491 3.960 0.469 0.000 0.246 88 G C -0.266 174.665 174.900 0.052 0.000 1.289 88 G CA -0.571 44.587 45.100 0.097 0.000 0.869 88 G HN 0.376 nan 8.290 nan 0.000 0.543 89 L N 1.910 123.189 121.223 0.094 0.000 2.276 89 L HA 0.665 5.286 4.340 0.469 0.000 0.286 89 L C 0.431 177.274 176.870 -0.045 0.000 1.024 89 L CA -0.397 54.446 54.840 0.005 0.000 0.826 89 L CB 1.264 43.323 42.059 -0.000 0.000 1.211 89 L HN 0.681 nan 8.230 nan 0.000 0.422 90 A N 2.664 125.354 122.820 -0.217 0.000 2.609 90 A HA 0.744 5.346 4.320 0.469 0.000 0.291 90 A C -1.781 175.585 177.584 -0.364 0.000 1.096 90 A CA -0.538 51.281 52.037 -0.364 0.000 0.684 90 A CB 1.038 19.704 19.000 -0.557 0.000 1.282 90 A HN 0.432 nan 8.150 nan 0.000 0.412 91 Y N 0.853 121.123 120.300 -0.050 0.000 2.316 91 Y HA 0.533 5.446 4.550 0.605 0.000 0.331 91 Y C 0.343 176.178 175.900 -0.108 0.000 1.083 91 Y CA -0.479 57.588 58.100 -0.055 0.000 1.206 91 Y CB 0.834 39.343 38.460 0.082 0.000 1.195 91 Y HN 0.323 nan 8.280 nan 0.000 0.497 92 I N 4.177 124.705 120.570 -0.070 0.000 2.433 92 I HA 0.279 4.730 4.170 0.469 0.000 0.292 92 I C -0.879 175.131 176.117 -0.177 0.000 1.001 92 I CA -1.697 59.574 61.300 -0.048 0.000 1.119 92 I CB 1.016 38.992 38.000 -0.041 0.000 1.289 92 I HN 0.560 nan 8.210 nan 0.000 0.438 93 Y N 3.541 123.851 120.300 0.017 0.000 2.393 93 Y HA 0.678 5.004 4.550 -0.374 0.000 0.341 93 Y C 0.327 176.231 175.900 0.007 0.000 0.988 93 Y CA -0.961 57.146 58.100 0.012 0.000 1.078 93 Y CB 2.149 40.612 38.460 0.007 0.000 1.203 93 Y HN 0.634 nan 8.280 nan 0.000 0.453 94 A N 2.381 125.282 122.820 0.134 0.000 2.285 94 A HA 0.484 5.086 4.320 0.469 0.000 0.310 94 A C -0.510 177.118 177.584 0.072 0.000 1.266 94 A CA -0.766 51.316 52.037 0.075 0.000 0.832 94 A CB 0.125 19.137 19.000 0.020 0.000 1.163 94 A HN 0.908 nan 8.150 nan 0.000 0.499 95 D N 2.104 122.542 120.400 0.063 0.000 2.692 95 D HA -0.224 4.698 4.640 0.469 0.000 0.233 95 D C 1.232 177.570 176.300 0.063 0.000 1.172 95 D CA 2.581 56.609 54.000 0.048 0.000 0.636 95 D CB -1.202 39.614 40.800 0.026 0.000 1.028 95 D HN 1.871 nan 8.370 nan 0.000 0.419 96 G N -0.831 108.030 108.800 0.103 0.000 2.199 96 G HA2 -0.362 3.880 3.960 0.469 0.000 0.254 96 G HA3 -0.362 3.880 3.960 0.469 0.000 0.254 96 G C 0.287 175.323 174.900 0.227 0.000 0.982 96 G CA 0.610 45.779 45.100 0.115 0.000 0.632 96 G HN 0.488 nan 8.290 nan 0.000 0.529 97 K N 0.389 120.900 120.400 0.184 0.000 2.183 97 K HA 0.566 5.168 4.320 0.469 0.000 0.274 97 K C 0.272 176.897 176.600 0.041 0.000 1.009 97 K CA -0.691 55.666 56.287 0.118 0.000 0.888 97 K CB 1.511 34.043 32.500 0.053 0.000 1.078 97 K HN 0.200 nan 8.250 nan 0.000 0.459 98 M N 4.324 123.850 119.600 -0.123 0.000 2.146 98 M HA 0.002 4.764 4.480 0.469 0.000 0.352 98 M C 0.785 176.965 176.300 -0.200 0.000 1.343 98 M CA -0.100 54.907 55.300 -0.488 0.000 1.115 98 M CB 1.038 33.238 32.600 -0.666 0.000 1.657 98 M HN 0.509 nan 8.290 nan 0.000 0.471 99 V N 5.498 125.316 119.914 -0.159 0.000 2.343 99 V HA -0.309 4.093 4.120 0.469 0.000 0.247 99 V C 1.886 177.994 176.094 0.022 0.000 1.051 99 V CA 2.213 64.513 62.300 0.000 0.000 1.036 99 V CB -1.008 30.822 31.823 0.012 0.000 0.654 99 V HN 0.863 nan 8.190 nan 0.000 0.451 100 N N 0.126 118.808 118.700 -0.031 0.000 2.036 100 N HA -0.283 4.739 4.740 0.469 0.000 0.195 100 N C 1.986 177.503 175.510 0.013 0.000 1.037 100 N CA 1.763 54.827 53.050 0.022 0.000 0.855 100 N CB -0.259 38.287 38.487 0.098 0.000 1.033 100 N HN 0.619 nan 8.380 nan 0.000 0.423 101 E N 1.132 121.313 120.200 -0.031 0.000 2.110 101 E HA -0.145 4.486 4.350 0.469 0.000 0.193 101 E C 2.002 178.600 176.600 -0.003 0.000 0.988 101 E CA 0.923 57.306 56.400 -0.028 0.000 0.804 101 E CB -0.004 29.649 29.700 -0.077 0.000 0.745 101 E HN 0.345 nan 8.360 nan 0.000 0.458 102 A N 1.042 123.884 122.820 0.036 0.000 1.898 102 A HA -0.137 4.465 4.320 0.469 0.000 0.216 102 A C 2.203 179.766 177.584 -0.036 0.000 1.181 102 A CA 0.985 53.090 52.037 0.113 0.000 0.620 102 A CB -0.638 18.544 19.000 0.303 0.000 0.819 102 A HN 0.288 nan 8.150 nan 0.000 0.442 103 L N -0.560 120.612 121.223 -0.086 0.000 2.042 103 L HA -0.190 4.431 4.340 0.469 0.000 0.210 103 L C 2.547 179.286 176.870 -0.219 0.000 1.076 103 L CA 1.271 55.916 54.840 -0.324 0.000 0.749 103 L CB -0.491 41.490 42.059 -0.130 0.000 0.893 103 L HN 0.258 nan 8.230 nan 0.000 0.432 104 V N -0.466 119.401 119.914 -0.079 0.000 2.358 104 V HA -0.252 4.150 4.120 0.469 0.000 0.246 104 V C 2.610 178.705 176.094 0.000 0.000 1.047 104 V CA 1.689 63.985 62.300 -0.006 0.000 1.035 104 V CB -0.564 31.281 31.823 0.035 0.000 0.658 104 V HN 0.395 nan 8.190 nan 0.000 0.452 105 R N 0.494 120.977 120.500 -0.028 0.000 2.152 105 R HA -0.109 4.513 4.340 0.469 0.000 0.232 105 R C 1.980 178.260 176.300 -0.033 0.000 1.117 105 R CA 1.335 57.425 56.100 -0.017 0.000 0.981 105 R CB -0.343 29.955 30.300 -0.004 0.000 0.870 105 R HN 0.436 nan 8.270 nan 0.000 0.451 106 Q N -0.630 119.098 119.800 -0.121 0.000 2.360 106 Q HA 0.221 4.843 4.340 0.469 0.000 0.202 106 Q C 0.587 176.496 176.000 -0.152 0.000 0.915 106 Q CA 0.731 56.435 55.803 -0.165 0.000 0.943 106 Q CB 0.521 29.041 28.738 -0.364 0.000 1.064 106 Q HN 0.538 nan 8.270 nan 0.000 0.511 107 G N 1.391 110.155 108.800 -0.061 0.000 2.225 107 G HA2 -0.266 3.976 3.960 0.469 0.000 0.267 107 G HA3 -0.266 3.976 3.960 0.469 0.000 0.267 107 G C 0.534 175.242 174.900 -0.320 0.000 1.024 107 G CA 0.505 45.568 45.100 -0.062 0.000 0.784 107 G HN 0.428 nan 8.290 nan 0.000 0.507 108 L N -0.895 120.153 121.223 -0.293 0.000 2.693 108 L HA 0.619 5.241 4.340 0.469 0.000 0.235 108 L C 1.242 177.990 176.870 -0.204 0.000 1.127 108 L CA 0.698 55.361 54.840 -0.294 0.000 0.914 108 L CB 0.273 42.126 42.059 -0.343 0.000 1.193 108 L HN 0.571 nan 8.230 nan 0.000 0.502 109 A N -0.123 122.600 122.820 -0.161 0.000 2.572 109 A HA 0.640 5.241 4.320 0.469 0.000 0.295 109 A C -1.080 176.490 177.584 -0.023 0.000 1.072 109 A CA -0.648 51.341 52.037 -0.080 0.000 0.691 109 A CB 1.489 20.470 19.000 -0.031 0.000 1.291 109 A HN -0.022 nan 8.150 nan 0.000 0.404 110 K N 0.672 121.073 120.400 0.002 0.000 2.123 110 K HA 0.568 5.169 4.320 0.469 0.000 0.259 110 K C -0.537 176.125 176.600 0.104 0.000 0.960 110 K CA -0.725 55.623 56.287 0.102 0.000 0.872 110 K CB 1.911 34.440 32.500 0.048 0.000 1.079 110 K HN 0.448 nan 8.250 nan 0.000 0.440 111 V N 2.077 122.066 119.914 0.125 0.000 2.673 111 V HA 0.302 4.704 4.120 0.469 0.000 0.303 111 V C 0.168 176.294 176.094 0.052 0.000 1.046 111 V CA 0.352 62.706 62.300 0.090 0.000 1.126 111 V CB 0.508 32.376 31.823 0.075 0.000 0.934 111 V HN 0.966 nan 8.190 nan 0.000 0.487 112 A N 3.609 126.461 122.820 0.052 0.000 2.586 112 A HA 0.675 5.277 4.320 0.469 0.000 0.291 112 A C -0.914 176.691 177.584 0.034 0.000 1.062 112 A CA -0.737 51.271 52.037 -0.048 0.000 0.666 112 A CB 0.494 19.461 19.000 -0.054 0.000 1.281 112 A HN 1.033 nan 8.150 nan 0.000 0.421 113 Y N -1.746 118.494 120.300 -0.101 0.000 3.234 113 Y HA -0.174 4.655 4.550 0.466 0.000 0.207 113 Y C 0.263 176.035 175.900 -0.213 0.000 1.316 113 Y CA 0.696 58.681 58.100 -0.192 0.000 1.309 113 Y CB -2.111 36.387 38.460 0.063 0.000 1.408 113 Y HN 0.576 nan 8.280 nan 0.000 0.544 114 V N 1.401 121.207 119.914 -0.181 0.000 2.339 114 V HA 0.185 4.587 4.120 0.469 0.000 0.261 114 V C 0.156 176.181 176.094 -0.115 0.000 1.058 114 V CA -0.452 61.813 62.300 -0.059 0.000 0.897 114 V CB -0.318 31.487 31.823 -0.031 0.000 1.052 114 V HN 0.203 nan 8.190 nan 0.000 0.480 115 Y N 3.410 123.757 120.300 0.078 0.000 2.360 115 Y HA 0.480 5.309 4.550 0.465 0.000 0.337 115 Y C 0.784 176.713 175.900 0.047 0.000 1.039 115 Y CA -1.620 56.516 58.100 0.060 0.000 1.109 115 Y CB 1.319 39.817 38.460 0.064 0.000 1.201 115 Y HN 0.637 nan 8.280 nan 0.000 0.458 116 K N 0.684 121.201 120.400 0.196 0.000 2.530 116 K HA 0.308 4.909 4.320 0.469 0.000 0.280 116 K C 1.088 177.754 176.600 0.111 0.000 1.004 116 K CA 0.838 57.196 56.287 0.120 0.000 1.071 116 K CB -0.328 32.228 32.500 0.093 0.000 0.876 116 K HN 0.887 nan 8.250 nan 0.000 0.487 117 G N 2.286 111.137 108.800 0.085 0.000 2.579 117 G HA2 -0.302 3.940 3.960 0.469 0.000 0.222 117 G HA3 -0.302 3.940 3.960 0.469 0.000 0.222 117 G C -0.044 174.906 174.900 0.083 0.000 1.201 117 G CA 0.074 45.217 45.100 0.072 0.000 0.710 117 G HN 0.631 nan 8.290 nan 0.000 0.516 118 N N 2.302 121.069 118.700 0.112 0.000 3.301 118 N HA 0.341 5.363 4.740 0.469 0.000 0.289 118 N C 0.329 175.928 175.510 0.148 0.000 1.343 118 N CA 0.367 53.485 53.050 0.114 0.000 1.136 118 N CB 0.296 38.838 38.487 0.092 0.000 1.402 118 N HN 0.748 nan 8.380 nan 0.000 0.516 119 N N -1.260 117.522 118.700 0.136 0.000 2.387 119 N HA 0.035 5.057 4.740 0.469 0.000 0.259 119 N C 0.451 176.023 175.510 0.103 0.000 1.369 119 N CA -0.265 52.871 53.050 0.144 0.000 0.867 119 N CB -0.177 38.376 38.487 0.111 0.000 1.341 119 N HN -0.178 nan 8.380 nan 0.000 0.495 120 T N 0.109 114.699 114.554 0.060 0.000 2.699 120 T HA -0.145 4.487 4.350 0.469 0.000 0.268 120 T C 0.638 175.220 174.700 -0.196 0.000 1.036 120 T CA 1.418 63.442 62.100 -0.126 0.000 1.147 120 T CB -0.312 68.383 68.868 -0.288 0.000 0.862 120 T HN 0.451 nan 8.240 nan 0.000 0.446 121 H N 0.568 119.648 119.070 0.016 0.000 2.537 121 H HA 0.297 5.275 4.556 0.704 0.000 0.295 121 H C 1.851 177.194 175.328 0.024 0.000 1.054 121 H CA -0.097 55.903 56.048 -0.080 0.000 1.156 121 H CB -0.093 29.458 29.762 -0.351 0.000 1.468 121 H HN 0.576 nan 8.280 nan 0.000 0.551 122 E N 1.006 121.294 120.200 0.146 0.000 2.058 122 E HA -0.189 4.443 4.350 0.469 0.000 0.194 122 E C 1.374 178.019 176.600 0.076 0.000 0.997 122 E CA 0.971 57.439 56.400 0.114 0.000 0.801 122 E CB 0.462 30.213 29.700 0.085 0.000 0.746 122 E HN 0.247 nan 8.360 nan 0.000 0.450 123 Q N 0.423 120.258 119.800 0.058 0.000 2.084 123 Q HA -0.166 4.455 4.340 0.469 0.000 0.202 123 Q C 2.357 178.375 176.000 0.030 0.000 0.978 123 Q CA 0.875 56.698 55.803 0.035 0.000 0.844 123 Q CB -0.582 28.172 28.738 0.026 0.000 0.898 123 Q HN 0.326 nan 8.270 nan 0.000 0.426 124 L N 0.171 121.421 121.223 0.044 0.000 2.012 124 L HA -0.195 4.427 4.340 0.469 0.000 0.210 124 L C 1.985 178.861 176.870 0.010 0.000 1.073 124 L CA 1.431 56.281 54.840 0.018 0.000 0.748 124 L CB -0.566 41.493 42.059 0.001 0.000 0.891 124 L HN 0.124 nan 8.230 nan 0.000 0.431 125 L N -0.555 120.689 121.223 0.037 0.000 2.056 125 L HA -0.107 4.515 4.340 0.469 0.000 0.207 125 L C 2.682 179.568 176.870 0.026 0.000 1.078 125 L CA 1.573 56.437 54.840 0.039 0.000 0.749 125 L CB -0.820 41.288 42.059 0.081 0.000 0.901 125 L HN 0.209 nan 8.230 nan 0.000 0.433 126 R N -0.645 119.869 120.500 0.023 0.000 2.120 126 R HA -0.198 4.423 4.340 0.469 0.000 0.234 126 R C 2.182 178.465 176.300 -0.028 0.000 1.123 126 R CA 1.011 57.110 56.100 -0.002 0.000 0.975 126 R CB -0.222 30.076 30.300 -0.003 0.000 0.866 126 R HN 0.128 nan 8.270 nan 0.000 0.446 127 K N 1.094 121.482 120.400 -0.020 0.000 2.057 127 K HA -0.051 4.551 4.320 0.469 0.000 0.206 127 K C 1.846 178.422 176.600 -0.040 0.000 1.050 127 K CA 1.617 57.885 56.287 -0.032 0.000 0.935 127 K CB -0.293 32.194 32.500 -0.020 0.000 0.715 127 K HN 0.122 nan 8.250 nan 0.000 0.439 128 A N 0.685 123.489 122.820 -0.026 0.000 1.898 128 A HA -0.173 4.428 4.320 0.469 0.000 0.216 128 A C 2.169 179.732 177.584 -0.035 0.000 1.181 128 A CA 1.819 53.841 52.037 -0.024 0.000 0.620 128 A CB -0.650 18.345 19.000 -0.009 0.000 0.819 128 A HN 0.568 nan 8.150 nan 0.000 0.442 129 E N -0.079 120.104 120.200 -0.030 0.000 2.110 129 E HA -0.150 4.482 4.350 0.469 0.000 0.193 129 E C 2.138 178.605 176.600 -0.221 0.000 0.988 129 E CA 1.009 57.376 56.400 -0.056 0.000 0.804 129 E CB -0.247 29.448 29.700 -0.007 0.000 0.745 129 E HN 0.541 nan 8.360 nan 0.000 0.458 130 A N 0.900 123.610 122.820 -0.183 0.000 1.908 130 A HA -0.226 4.376 4.320 0.469 0.000 0.218 130 A C 2.167 179.632 177.584 -0.199 0.000 1.181 130 A CA 1.418 53.325 52.037 -0.216 0.000 0.627 130 A CB -0.477 18.438 19.000 -0.142 0.000 0.818 130 A HN 0.241 nan 8.150 nan 0.000 0.445 131 Q N -0.660 119.062 119.800 -0.130 0.000 2.119 131 Q HA -0.065 4.557 4.340 0.469 0.000 0.201 131 Q C 2.442 178.379 176.000 -0.105 0.000 0.972 131 Q CA 1.582 57.327 55.803 -0.098 0.000 0.847 131 Q CB -0.729 27.975 28.738 -0.057 0.000 0.903 131 Q HN 0.646 nan 8.270 nan 0.000 0.433 132 A N 1.009 123.766 122.820 -0.105 0.000 1.902 132 A HA -0.207 4.395 4.320 0.469 0.000 0.217 132 A C 2.129 179.624 177.584 -0.149 0.000 1.181 132 A CA 1.826 53.834 52.037 -0.048 0.000 0.623 132 A CB -0.420 18.637 19.000 0.094 0.000 0.818 132 A HN 0.297 nan 8.150 nan 0.000 0.443 133 K N -0.248 119.841 120.400 -0.518 0.000 2.097 133 K HA -0.127 4.474 4.320 0.469 0.000 0.205 133 K C 2.052 178.486 176.600 -0.278 0.000 1.050 133 K CA 1.519 57.385 56.287 -0.701 0.000 0.938 133 K CB -0.165 31.689 32.500 -1.076 0.000 0.718 133 K HN 0.413 nan 8.250 nan 0.000 0.442 134 K N 0.625 120.896 120.400 -0.215 0.000 2.103 134 K HA -0.164 4.438 4.320 0.469 0.000 0.207 134 K C 1.410 177.968 176.600 -0.069 0.000 1.048 134 K CA 1.820 58.035 56.287 -0.121 0.000 0.930 134 K CB 0.060 32.499 32.500 -0.102 0.000 0.716 134 K HN 0.284 nan 8.250 nan 0.000 0.444 135 E N 0.319 120.487 120.200 -0.054 0.000 2.489 135 E HA -0.027 4.604 4.350 0.469 0.000 0.193 135 E C -0.310 176.298 176.600 0.012 0.000 1.057 135 E CA -0.038 56.353 56.400 -0.016 0.000 0.866 135 E CB 0.329 30.024 29.700 -0.009 0.000 0.916 135 E HN -0.025 nan 8.360 nan 0.000 0.500 136 K N 0.606 121.022 120.400 0.027 0.000 3.077 136 K HA -0.178 4.423 4.320 0.469 0.000 0.264 136 K C -0.892 175.766 176.600 0.096 0.000 1.008 136 K CA 0.406 56.745 56.287 0.086 0.000 0.740 136 K CB -1.806 30.727 32.500 0.055 0.000 1.273 136 K HN 0.227 nan 8.250 nan 0.000 0.477 137 L N 0.818 122.114 121.223 0.123 0.000 2.319 137 L HA 0.145 4.767 4.340 0.469 0.000 0.280 137 L C 1.496 178.314 176.870 -0.086 0.000 1.099 137 L CA 0.063 54.925 54.840 0.037 0.000 0.828 137 L CB 0.514 42.597 42.059 0.041 0.000 1.150 137 L HN 0.568 nan 8.230 nan 0.000 0.442 138 N N 1.967 120.519 118.700 -0.247 0.000 2.057 138 N HA -0.376 4.646 4.740 0.469 0.000 0.158 138 N C 1.126 176.022 175.510 -1.023 0.000 0.489 138 N CA 2.179 54.782 53.050 -0.746 0.000 1.377 138 N CB -0.792 37.244 38.487 -0.753 0.000 1.348 138 N HN 0.564 nan 8.380 nan 0.000 0.413 139 I N -0.779 119.168 120.570 -1.039 0.000 2.567 139 I HA -0.189 4.263 4.170 0.469 0.000 0.257 139 I C 1.127 176.874 176.117 -0.617 0.000 1.184 139 I CA 1.362 62.156 61.300 -0.843 0.000 1.451 139 I CB -0.301 37.118 38.000 -0.968 0.000 1.089 139 I HN 0.407 nan 8.210 nan 0.000 0.441 140 W N 0.771 121.967 121.300 -0.174 0.000 3.290 140 W HA 0.129 5.067 4.660 0.464 0.000 0.287 140 W C 1.660 178.140 176.519 -0.066 0.000 1.288 140 W CA -0.390 56.898 57.345 -0.096 0.000 1.725 140 W CB -0.195 29.209 29.460 -0.093 0.000 1.103 140 W HN -0.003 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.743 115.700 0.071 0.000 2.498 141 S HA 0.000 4.752 4.470 0.469 0.000 0.327 141 S CA 0.000 58.244 58.200 0.073 0.000 1.107 141 S CB 0.000 63.228 63.200 0.047 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517