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 3m5g_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGLING WYGFRHQNAQ GEGTAADYKS TQSAIDQITG DATA SEQUENCE KLNRLIGKTN QQFELIDNEF NEIEQQIGNV INWTRDAMTE IWSYNAELLV DATA SEQUENCE AMENQHTIDL ADSEMSKLYE RVKKQLRENA EEDGTGCFEI FHKcDDQcME DATA SEQUENCE SIRNNTYDHT QYRTESLQNR IQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.019 3.960 0.098 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 L N 0.481 121.690 121.223 -0.023 0.000 2.353 2 L HA 0.054 4.453 4.340 0.098 0.000 0.220 2 L C 1.939 178.595 176.870 -0.357 0.000 1.133 2 L CA 1.157 55.873 54.840 -0.207 0.000 0.798 2 L CB -0.207 41.657 42.059 -0.324 0.000 0.922 2 L HN 0.543 nan 8.230 nan 0.000 0.445 3 F N -1.058 118.880 119.950 -0.020 0.000 2.731 3 F HA 0.261 4.825 4.527 0.062 0.000 0.298 3 F C 1.852 177.657 175.800 0.008 0.000 1.106 3 F CA 0.526 58.525 58.000 -0.002 0.000 1.329 3 F CB 0.180 39.175 39.000 -0.009 0.000 1.100 3 F HN 0.074 nan 8.300 nan 0.000 0.592 4 G N 0.376 109.231 108.800 0.091 0.000 2.148 4 G HA2 -0.295 3.724 3.960 0.098 0.000 0.254 4 G HA3 -0.295 3.724 3.960 0.098 0.000 0.254 4 G C 1.011 175.838 174.900 -0.123 0.000 0.981 4 G CA 0.459 45.581 45.100 0.038 0.000 0.670 4 G HN 0.570 nan 8.290 nan 0.000 0.528 5 A N -0.359 122.300 122.820 -0.269 0.000 1.896 5 A HA 0.664 5.043 4.320 0.098 0.000 0.213 5 A C 1.200 178.421 177.584 -0.606 0.000 1.306 5 A CA 0.821 52.377 52.037 -0.801 0.000 0.626 5 A CB 0.023 18.712 19.000 -0.519 0.000 0.994 5 A HN 0.725 nan 8.150 nan 0.000 0.475 6 I N 0.247 120.623 120.570 -0.324 0.000 2.533 6 I HA 0.275 4.504 4.170 0.098 0.000 0.284 6 I C 1.221 177.218 176.117 -0.201 0.000 1.109 6 I CA 0.679 61.831 61.300 -0.247 0.000 1.412 6 I CB 0.797 38.706 38.000 -0.151 0.000 1.396 6 I HN 0.650 nan 8.210 nan 0.000 0.543 7 A N 4.352 127.050 122.820 -0.203 0.000 2.847 7 A HA -0.170 4.208 4.320 0.098 0.000 0.263 7 A C 0.922 178.423 177.584 -0.137 0.000 1.391 7 A CA 1.103 53.050 52.037 -0.149 0.000 0.866 7 A CB -2.125 16.808 19.000 -0.111 0.000 1.057 7 A HN 0.989 nan 8.150 nan 0.000 0.673 8 G N -1.173 107.508 108.800 -0.199 0.000 3.069 8 G HA2 0.499 4.517 3.960 0.098 0.000 0.205 8 G HA3 0.499 4.517 3.960 0.098 0.000 0.205 8 G C 0.717 175.540 174.900 -0.129 0.000 1.771 8 G CA 0.300 45.309 45.100 -0.152 0.000 0.739 8 G HN 1.099 nan 8.290 nan 0.000 0.784 9 F N 0.649 120.532 119.950 -0.112 0.000 2.456 9 F HA 0.451 5.037 4.527 0.100 0.000 0.298 9 F C 0.816 176.532 175.800 -0.140 0.000 1.104 9 F CA -0.574 57.349 58.000 -0.127 0.000 1.435 9 F CB -0.449 38.457 39.000 -0.157 0.000 1.078 9 F HN -0.131 nan 8.300 nan 0.000 0.546 10 I N 2.334 122.591 120.570 -0.523 0.000 2.379 10 I HA 0.036 4.264 4.170 0.098 0.000 0.290 10 I C 1.358 177.348 176.117 -0.212 0.000 1.063 10 I CA -0.168 60.931 61.300 -0.336 0.000 1.351 10 I CB 0.834 38.538 38.000 -0.493 0.000 1.410 10 I HN 0.133 nan 8.210 nan 0.000 0.505 11 E N 5.658 125.795 120.200 -0.104 0.000 2.033 11 E HA -0.170 4.239 4.350 0.098 0.000 0.199 11 E C 0.190 176.731 176.600 -0.098 0.000 1.011 11 E CA 1.395 57.754 56.400 -0.068 0.000 0.815 11 E CB -0.009 29.685 29.700 -0.011 0.000 0.755 11 E HN 0.809 nan 8.360 nan 0.000 0.451 12 N N -1.347 117.281 118.700 -0.120 0.000 2.934 12 N HA 0.290 5.089 4.740 0.098 0.000 0.253 12 N C -0.110 175.248 175.510 -0.254 0.000 1.466 12 N CA -0.404 52.562 53.050 -0.139 0.000 0.858 12 N CB 1.109 39.562 38.487 -0.057 0.000 1.459 12 N HN -0.013 nan 8.380 nan 0.000 0.532 13 G N -0.939 107.718 108.800 -0.238 0.000 2.580 13 G HA2 0.423 4.442 3.960 0.098 0.000 0.278 13 G HA3 0.423 4.442 3.960 0.098 0.000 0.278 13 G C -1.116 173.692 174.900 -0.153 0.000 1.212 13 G CA -0.538 44.362 45.100 -0.333 0.000 0.939 13 G HN 0.423 nan 8.290 nan 0.000 0.513 14 W N 0.241 121.496 121.300 -0.074 0.000 2.417 14 W HA 0.417 5.137 4.660 0.100 0.000 0.315 14 W C 0.776 177.257 176.519 -0.062 0.000 1.045 14 W CA -1.004 56.309 57.345 -0.055 0.000 1.221 14 W CB 0.907 30.346 29.460 -0.035 0.000 1.309 14 W HN 0.750 nan 8.180 nan 0.000 0.453 15 E N 1.455 121.750 120.200 0.160 0.000 2.285 15 E HA -0.065 4.344 4.350 0.098 0.000 0.194 15 E C 2.017 178.655 176.600 0.063 0.000 0.997 15 E CA 0.858 57.298 56.400 0.066 0.000 0.845 15 E CB 0.189 29.909 29.700 0.033 0.000 0.782 15 E HN 0.659 nan 8.360 nan 0.000 0.491 16 G N 1.508 110.355 108.800 0.079 0.000 2.484 16 G HA2 -0.147 3.872 3.960 0.098 0.000 0.218 16 G HA3 -0.147 3.872 3.960 0.098 0.000 0.218 16 G C 0.863 175.803 174.900 0.066 0.000 1.130 16 G CA -0.180 44.945 45.100 0.041 0.000 0.784 16 G HN 0.111 nan 8.290 nan 0.000 0.543 17 L N 2.506 123.811 121.223 0.136 0.000 2.451 17 L HA 0.307 4.706 4.340 0.098 0.000 0.272 17 L C 1.481 178.410 176.870 0.098 0.000 1.258 17 L CA -0.166 54.769 54.840 0.157 0.000 1.132 17 L CB -0.216 42.012 42.059 0.281 0.000 1.361 17 L HN 0.345 nan 8.230 nan 0.000 0.438 18 I N -0.980 119.638 120.570 0.079 0.000 3.603 18 I HA 0.211 4.440 4.170 0.098 0.000 0.297 18 I C 1.335 177.502 176.117 0.083 0.000 1.269 18 I CA 0.321 61.658 61.300 0.062 0.000 1.361 18 I CB -0.197 37.831 38.000 0.046 0.000 1.063 18 I HN 0.400 nan 8.210 nan 0.000 0.448 19 N N 1.341 120.104 118.700 0.105 0.000 2.424 19 N HA 0.228 5.027 4.740 0.098 0.000 0.178 19 N C 0.488 176.088 175.510 0.149 0.000 1.060 19 N CA 0.866 53.989 53.050 0.122 0.000 0.901 19 N CB 0.641 39.204 38.487 0.126 0.000 0.979 19 N HN 0.613 nan 8.380 nan 0.000 0.451 20 G N -2.546 106.351 108.800 0.161 0.000 2.550 20 G HA2 0.215 4.234 3.960 0.098 0.000 0.293 20 G HA3 0.215 4.234 3.960 0.098 0.000 0.293 20 G C -0.657 174.370 174.900 0.212 0.000 1.402 20 G CA -0.653 44.566 45.100 0.198 0.000 0.784 20 G HN 0.082 nan 8.290 nan 0.000 0.482 21 W N -0.386 120.800 121.300 -0.189 0.000 2.453 21 W HA 0.302 5.017 4.660 0.093 0.000 0.289 21 W C 0.356 176.458 176.519 -0.696 0.000 1.215 21 W CA 0.567 57.614 57.345 -0.497 0.000 1.297 21 W CB -0.296 28.749 29.460 -0.692 0.000 1.113 21 W HN 0.354 nan 8.180 nan 0.000 0.551 22 Y N -0.964 119.425 120.300 0.149 0.000 2.536 22 Y HA 0.726 5.340 4.550 0.106 0.000 0.347 22 Y C 0.732 176.628 175.900 -0.007 0.000 1.000 22 Y CA -0.938 57.159 58.100 -0.005 0.000 1.051 22 Y CB 1.697 40.124 38.460 -0.055 0.000 1.259 22 Y HN -0.185 nan 8.280 nan 0.000 0.468 23 G N 0.426 109.271 108.800 0.074 0.000 2.550 23 G HA2 0.588 4.606 3.960 0.098 0.000 0.293 23 G HA3 0.588 4.606 3.960 0.098 0.000 0.293 23 G C -2.350 172.553 174.900 0.005 0.000 1.402 23 G CA -0.941 44.203 45.100 0.074 0.000 0.784 23 G HN 0.289 nan 8.290 nan 0.000 0.482 24 F N -0.097 120.084 119.950 0.385 0.000 2.480 24 F HA 0.780 5.364 4.527 0.094 0.000 0.329 24 F C 0.551 176.508 175.800 0.261 0.000 1.091 24 F CA -0.782 57.432 58.000 0.357 0.000 0.972 24 F CB 2.487 41.632 39.000 0.241 0.000 1.150 24 F HN 0.370 nan 8.300 nan 0.000 0.467 25 R N 2.105 122.823 120.500 0.362 0.000 2.476 25 R HA 0.466 4.865 4.340 0.098 0.000 0.305 25 R C -1.566 174.803 176.300 0.116 0.000 0.965 25 R CA -0.754 55.348 56.100 0.004 0.000 0.867 25 R CB 0.923 30.932 30.300 -0.485 0.000 1.176 25 R HN 0.927 nan 8.270 nan 0.000 0.447 26 H N 1.056 120.136 119.070 0.016 0.000 2.622 26 H HA 0.506 5.120 4.556 0.097 0.000 0.363 26 H C -1.297 174.016 175.328 -0.026 0.000 1.151 26 H CA -1.008 55.047 56.048 0.012 0.000 1.184 26 H CB 1.785 31.552 29.762 0.008 0.000 1.643 26 H HN 0.333 nan 8.280 nan 0.000 0.531 27 Q N 2.031 121.856 119.800 0.042 0.000 2.333 27 Q HA 0.368 4.767 4.340 0.098 0.000 0.267 27 Q C -0.724 175.305 176.000 0.049 0.000 1.012 27 Q CA -0.746 55.055 55.803 -0.003 0.000 0.824 27 Q CB 1.852 30.570 28.738 -0.033 0.000 1.290 27 Q HN 0.926 nan 8.270 nan 0.000 0.449 28 N N -0.030 118.702 118.700 0.053 0.000 3.506 28 N HA 0.471 5.270 4.740 0.098 0.000 0.331 28 N C -0.263 175.256 175.510 0.015 0.000 1.631 28 N CA -0.346 52.723 53.050 0.031 0.000 0.786 28 N CB -0.140 38.377 38.487 0.051 0.000 2.023 28 N HN 0.354 nan 8.380 nan 0.000 0.621 29 A N -0.946 121.882 122.820 0.013 0.000 2.121 29 A HA -0.068 4.311 4.320 0.098 0.000 0.218 29 A C 1.544 179.136 177.584 0.014 0.000 1.154 29 A CA 1.228 53.271 52.037 0.010 0.000 0.679 29 A CB -0.748 18.259 19.000 0.012 0.000 0.795 29 A HN 0.651 nan 8.150 nan 0.000 0.458 30 Q N -1.602 118.214 119.800 0.026 0.000 2.384 30 Q HA 0.394 4.792 4.340 0.098 0.000 0.207 30 Q C 0.955 176.964 176.000 0.015 0.000 0.904 30 Q CA 0.397 56.215 55.803 0.026 0.000 0.933 30 Q CB 0.475 29.239 28.738 0.044 0.000 1.077 30 Q HN 0.743 nan 8.270 nan 0.000 0.522 31 G N 0.170 108.973 108.800 0.005 0.000 2.306 31 G HA2 -0.143 3.876 3.960 0.098 0.000 0.262 31 G HA3 -0.143 3.876 3.960 0.098 0.000 0.262 31 G C -1.140 173.703 174.900 -0.094 0.000 1.263 31 G CA -0.922 44.156 45.100 -0.036 0.000 1.088 31 G HN 0.025 nan 8.290 nan 0.000 0.489 32 E N 0.006 120.119 120.200 -0.145 0.000 2.397 32 E HA 0.525 4.933 4.350 0.098 0.000 0.254 32 E C 0.368 176.725 176.600 -0.406 0.000 1.231 32 E CA 0.753 56.998 56.400 -0.258 0.000 0.954 32 E CB 1.198 30.778 29.700 -0.199 0.000 1.024 32 E HN 1.692 nan 8.360 nan 0.000 0.481 33 G N 0.327 108.792 108.800 -0.559 0.000 2.299 33 G HA2 0.235 4.254 3.960 0.098 0.000 0.312 33 G HA3 0.235 4.254 3.960 0.098 0.000 0.312 33 G C -1.187 173.519 174.900 -0.323 0.000 1.654 33 G CA -0.624 44.173 45.100 -0.505 0.000 0.912 33 G HN 0.308 nan 8.290 nan 0.000 0.667 34 T N 0.488 114.973 114.554 -0.115 0.000 2.824 34 T HA 0.850 5.259 4.350 0.098 0.000 0.282 34 T C -0.062 174.704 174.700 0.110 0.000 0.993 34 T CA -0.011 62.073 62.100 -0.027 0.000 0.967 34 T CB 1.854 70.642 68.868 -0.133 0.000 0.960 34 T HN 1.635 nan 8.240 nan 0.000 0.441 35 A N 1.909 124.865 122.820 0.226 0.000 2.455 35 A HA 0.887 5.265 4.320 0.098 0.000 0.300 35 A C -0.327 177.460 177.584 0.338 0.000 1.040 35 A CA -0.923 51.267 52.037 0.256 0.000 0.697 35 A CB 1.220 20.370 19.000 0.250 0.000 1.265 35 A HN 1.091 nan 8.150 nan 0.000 0.407 36 A N 1.275 124.261 122.820 0.277 0.000 2.354 36 A HA 0.570 4.948 4.320 0.098 0.000 0.269 36 A C -0.258 177.522 177.584 0.327 0.000 1.109 36 A CA -0.126 52.078 52.037 0.278 0.000 0.800 36 A CB 0.220 19.353 19.000 0.223 0.000 1.045 36 A HN 0.844 nan 8.150 nan 0.000 0.489 37 D N 0.545 121.132 120.400 0.311 0.000 2.280 37 D HA 0.271 4.970 4.640 0.098 0.000 0.243 37 D C 0.507 176.970 176.300 0.271 0.000 1.129 37 D CA -0.138 54.069 54.000 0.343 0.000 0.848 37 D CB 0.385 41.359 40.800 0.289 0.000 1.107 37 D HN 0.474 nan 8.370 nan 0.000 0.471 38 Y N 4.496 124.886 120.300 0.150 0.000 2.184 38 Y HA -0.115 4.494 4.550 0.098 0.000 0.290 38 Y C 2.038 177.976 175.900 0.063 0.000 1.129 38 Y CA 1.615 59.770 58.100 0.092 0.000 1.144 38 Y CB 0.013 38.515 38.460 0.071 0.000 0.995 38 Y HN 0.378 nan 8.280 nan 0.000 0.513 39 K N 0.631 121.122 120.400 0.152 0.000 2.009 39 K HA -0.191 4.187 4.320 0.098 0.000 0.210 39 K C 2.330 178.891 176.600 -0.065 0.000 1.049 39 K CA 2.341 58.654 56.287 0.044 0.000 0.929 39 K CB -0.883 31.679 32.500 0.104 0.000 0.714 39 K HN 0.441 nan 8.250 nan 0.000 0.440 40 S N -1.313 114.372 115.700 -0.025 0.000 2.402 40 S HA -0.099 4.430 4.470 0.098 0.000 0.229 40 S C 2.037 176.649 174.600 0.021 0.000 1.021 40 S CA 1.494 59.646 58.200 -0.080 0.000 0.974 40 S CB -0.818 62.261 63.200 -0.202 0.000 0.800 40 S HN 0.354 nan 8.310 nan 0.000 0.484 41 T N 1.754 116.346 114.554 0.063 0.000 2.708 41 T HA -0.077 4.331 4.350 0.098 0.000 0.266 41 T C 1.973 176.418 174.700 -0.425 0.000 1.037 41 T CA 1.737 63.776 62.100 -0.100 0.000 1.146 41 T CB -0.455 68.352 68.868 -0.101 0.000 0.865 41 T HN 0.380 nan 8.240 nan 0.000 0.435 42 Q N 0.962 120.488 119.800 -0.458 0.000 2.119 42 Q HA -0.009 4.390 4.340 0.098 0.000 0.201 42 Q C 2.490 178.297 176.000 -0.323 0.000 0.972 42 Q CA 1.483 56.995 55.803 -0.485 0.000 0.847 42 Q CB -0.722 27.637 28.738 -0.633 0.000 0.903 42 Q HN 0.458 nan 8.270 nan 0.000 0.433 43 S N -0.785 114.773 115.700 -0.236 0.000 2.370 43 S HA -0.169 4.360 4.470 0.098 0.000 0.226 43 S C 1.876 176.365 174.600 -0.184 0.000 1.033 43 S CA 1.424 59.524 58.200 -0.166 0.000 1.011 43 S CB -0.392 62.733 63.200 -0.124 0.000 0.852 43 S HN 0.494 nan 8.310 nan 0.000 0.457 44 A N 1.165 123.843 122.820 -0.237 0.000 1.897 44 A HA 0.138 4.516 4.320 0.098 0.000 0.215 44 A C 2.162 179.467 177.584 -0.465 0.000 1.181 44 A CA 1.269 53.145 52.037 -0.270 0.000 0.620 44 A CB -0.710 18.195 19.000 -0.159 0.000 0.821 44 A HN 0.618 nan 8.150 nan 0.000 0.443 45 I N 0.034 120.181 120.570 -0.705 0.000 2.226 45 I HA -0.232 3.996 4.170 0.098 0.000 0.245 45 I C 1.751 177.712 176.117 -0.260 0.000 1.100 45 I CA 1.387 62.346 61.300 -0.569 0.000 1.374 45 I CB -0.474 37.179 38.000 -0.578 0.000 1.057 45 I HN 0.223 nan 8.210 nan 0.000 0.413 46 D N 0.633 120.902 120.400 -0.218 0.000 2.149 46 D HA -0.209 4.490 4.640 0.098 0.000 0.198 46 D C 2.249 178.505 176.300 -0.074 0.000 0.990 46 D CA 1.271 55.199 54.000 -0.120 0.000 0.839 46 D CB -0.227 40.511 40.800 -0.104 0.000 0.948 46 D HN 0.449 nan 8.370 nan 0.000 0.460 47 Q N -0.507 119.248 119.800 -0.075 0.000 2.123 47 Q HA -0.033 4.365 4.340 0.098 0.000 0.199 47 Q C 2.149 178.161 176.000 0.019 0.000 0.966 47 Q CA 0.463 56.258 55.803 -0.012 0.000 0.845 47 Q CB 0.112 28.851 28.738 0.002 0.000 0.907 47 Q HN 0.235 nan 8.270 nan 0.000 0.439 48 I N 0.190 120.760 120.570 0.001 0.000 2.252 48 I HA -0.227 4.002 4.170 0.098 0.000 0.245 48 I C 2.102 178.238 176.117 0.033 0.000 1.102 48 I CA 1.413 62.743 61.300 0.050 0.000 1.385 48 I CB -0.271 37.792 38.000 0.106 0.000 1.064 48 I HN 0.130 nan 8.210 nan 0.000 0.414 49 T N -0.139 114.414 114.554 -0.002 0.000 2.833 49 T HA -0.114 4.294 4.350 0.098 0.000 0.269 49 T C 1.974 176.679 174.700 0.008 0.000 1.054 49 T CA 1.316 63.416 62.100 0.001 0.000 1.135 49 T CB -0.831 68.025 68.868 -0.020 0.000 0.869 49 T HN 0.537 nan 8.240 nan 0.000 0.466 50 G N 1.618 110.423 108.800 0.008 0.000 2.422 50 G HA2 -0.180 3.839 3.960 0.098 0.000 0.218 50 G HA3 -0.180 3.839 3.960 0.098 0.000 0.218 50 G C 1.604 176.518 174.900 0.023 0.000 1.146 50 G CA 0.544 45.652 45.100 0.014 0.000 0.769 50 G HN 0.426 nan 8.290 nan 0.000 0.547 51 K N -0.169 120.253 120.400 0.035 0.000 2.057 51 K HA 0.077 4.456 4.320 0.098 0.000 0.207 51 K C 2.488 179.107 176.600 0.031 0.000 1.049 51 K CA 0.732 57.043 56.287 0.039 0.000 0.931 51 K CB -0.268 32.268 32.500 0.061 0.000 0.714 51 K HN 0.264 nan 8.250 nan 0.000 0.440 52 L N 1.206 122.447 121.223 0.030 0.000 2.027 52 L HA -0.198 4.201 4.340 0.098 0.000 0.206 52 L C 1.882 178.762 176.870 0.018 0.000 1.074 52 L CA 0.947 55.801 54.840 0.024 0.000 0.745 52 L CB -0.588 41.486 42.059 0.025 0.000 0.898 52 L HN 0.212 nan 8.230 nan 0.000 0.433 53 N N 0.266 118.975 118.700 0.015 0.000 2.205 53 N HA -0.183 4.616 4.740 0.098 0.000 0.186 53 N C 1.901 177.419 175.510 0.013 0.000 1.015 53 N CA 1.193 54.250 53.050 0.012 0.000 0.862 53 N CB -0.252 38.240 38.487 0.010 0.000 0.986 53 N HN 0.333 nan 8.380 nan 0.000 0.429 54 R N 0.098 120.607 120.500 0.015 0.000 2.073 54 R HA 0.137 4.536 4.340 0.098 0.000 0.229 54 R C 1.968 178.279 176.300 0.019 0.000 1.120 54 R CA 0.701 56.811 56.100 0.017 0.000 0.967 54 R CB -0.006 30.305 30.300 0.018 0.000 0.862 54 R HN 0.212 nan 8.270 nan 0.000 0.436 55 L N 0.217 121.451 121.223 0.018 0.000 2.298 55 L HA 0.151 4.550 4.340 0.098 0.000 0.209 55 L C 0.491 177.366 176.870 0.008 0.000 1.084 55 L CA 0.131 54.981 54.840 0.016 0.000 0.816 55 L CB 0.163 42.234 42.059 0.019 0.000 0.967 55 L HN 0.029 nan 8.230 nan 0.000 0.460 56 I N 0.758 121.333 120.570 0.008 0.000 2.353 56 I HA 0.317 4.545 4.170 0.098 0.000 0.293 56 I C 1.075 177.193 176.117 0.002 0.000 0.992 56 I CA 0.033 61.335 61.300 0.003 0.000 1.268 56 I CB 0.504 38.508 38.000 0.006 0.000 1.387 56 I HN 0.300 nan 8.210 nan 0.000 0.478 57 G N 5.248 114.047 108.800 -0.002 0.000 2.182 57 G HA2 -0.246 3.772 3.960 0.098 0.000 0.248 57 G HA3 -0.246 3.772 3.960 0.098 0.000 0.248 57 G C 0.191 175.090 174.900 -0.002 0.000 1.042 57 G CA -0.351 44.748 45.100 -0.002 0.000 0.775 57 G HN 0.621 nan 8.290 nan 0.000 0.501 58 K N 0.690 121.087 120.400 -0.005 0.000 2.270 58 K HA 0.453 4.831 4.320 0.098 0.000 0.276 58 K C 0.698 177.295 176.600 -0.005 0.000 1.023 58 K CA -0.031 56.254 56.287 -0.003 0.000 0.955 58 K CB 0.685 33.182 32.500 -0.005 0.000 0.975 58 K HN 0.136 nan 8.250 nan 0.000 0.471 59 T N 3.029 117.582 114.554 -0.001 0.000 2.851 59 T HA 0.140 4.549 4.350 0.098 0.000 0.298 59 T C -0.011 174.688 174.700 -0.002 0.000 0.977 59 T CA -0.525 61.574 62.100 -0.003 0.000 1.126 59 T CB 0.229 69.096 68.868 -0.002 0.000 0.916 59 T HN 0.428 nan 8.240 nan 0.000 0.529 60 N N 2.487 121.184 118.700 -0.004 0.000 2.384 60 N HA 0.272 5.071 4.740 0.098 0.000 0.301 60 N C -0.212 175.294 175.510 -0.007 0.000 1.133 60 N CA -0.728 52.325 53.050 0.005 0.000 0.853 60 N CB 1.406 39.898 38.487 0.009 0.000 1.241 60 N HN 0.572 nan 8.380 nan 0.000 0.502 61 Q N 0.467 120.263 119.800 -0.007 0.000 2.394 61 Q HA 0.092 4.490 4.340 0.098 0.000 0.248 61 Q C -0.067 175.822 176.000 -0.185 0.000 0.992 61 Q CA -0.076 55.643 55.803 -0.139 0.000 0.888 61 Q CB 0.990 29.572 28.738 -0.261 0.000 1.257 61 Q HN 0.392 nan 8.270 nan 0.000 0.462 62 Q N 1.428 121.070 119.800 -0.263 0.000 2.288 62 Q HA 0.313 4.711 4.340 0.098 0.000 0.254 62 Q C -1.541 174.192 176.000 -0.444 0.000 0.932 62 Q CA 0.046 55.729 55.803 -0.201 0.000 0.902 62 Q CB 0.526 29.189 28.738 -0.125 0.000 1.203 62 Q HN 0.411 nan 8.270 nan 0.000 0.415 63 F N 1.678 121.624 119.950 -0.007 0.000 2.551 63 F HA 0.412 4.997 4.527 0.097 0.000 0.316 63 F C 0.039 175.836 175.800 -0.004 0.000 1.089 63 F CA -0.771 57.227 58.000 -0.002 0.000 0.915 63 F CB 2.032 41.030 39.000 -0.003 0.000 1.186 63 F HN 0.536 nan 8.300 nan 0.000 0.456 64 E N 1.718 122.021 120.200 0.171 0.000 2.254 64 E HA 0.472 4.880 4.350 0.098 0.000 0.258 64 E C -0.977 175.674 176.600 0.087 0.000 1.033 64 E CA -1.138 55.318 56.400 0.093 0.000 0.893 64 E CB 1.795 31.527 29.700 0.054 0.000 1.204 64 E HN 0.434 nan 8.360 nan 0.000 0.425 65 L N 2.307 123.558 121.223 0.047 0.000 2.462 65 L HA 0.070 4.469 4.340 0.098 0.000 0.272 65 L C 0.926 177.813 176.870 0.028 0.000 1.166 65 L CA 0.428 55.282 54.840 0.024 0.000 0.880 65 L CB 0.160 42.220 42.059 0.001 0.000 1.142 65 L HN 0.572 nan 8.230 nan 0.000 0.473 66 I N -2.063 118.522 120.570 0.025 0.000 4.154 66 I HA 0.379 4.607 4.170 0.098 0.000 0.334 66 I C -0.089 176.033 176.117 0.008 0.000 1.371 66 I CA -0.225 61.091 61.300 0.026 0.000 1.110 66 I CB 0.408 38.434 38.000 0.044 0.000 1.085 66 I HN 0.374 nan 8.210 nan 0.000 0.398 67 D N 1.242 121.635 120.400 -0.011 0.000 2.553 67 D HA 0.443 5.142 4.640 0.098 0.000 0.249 67 D C -0.984 175.282 176.300 -0.057 0.000 1.062 67 D CA -0.341 53.640 54.000 -0.031 0.000 1.085 67 D CB 1.493 42.267 40.800 -0.043 0.000 1.350 67 D HN -0.012 nan 8.370 nan 0.000 0.575 68 N N 0.615 119.269 118.700 -0.076 0.000 2.533 68 N HA 0.079 4.878 4.740 0.098 0.000 0.289 68 N C -0.029 175.376 175.510 -0.175 0.000 1.103 68 N CA -0.122 52.856 53.050 -0.119 0.000 0.877 68 N CB 1.368 39.827 38.487 -0.046 0.000 1.419 68 N HN 0.285 nan 8.380 nan 0.000 0.517 69 E N 1.815 121.792 120.200 -0.371 0.000 2.150 69 E HA -0.063 4.346 4.350 0.098 0.000 0.193 69 E C 0.533 176.982 176.600 -0.251 0.000 0.985 69 E CA 1.269 57.428 56.400 -0.402 0.000 0.814 69 E CB 0.163 29.469 29.700 -0.656 0.000 0.752 69 E HN 0.620 nan 8.360 nan 0.000 0.466 70 F N 0.061 120.017 119.950 0.009 0.000 2.530 70 F HA 0.151 4.737 4.527 0.098 0.000 0.292 70 F C 1.172 176.977 175.800 0.008 0.000 1.109 70 F CA -0.084 57.921 58.000 0.008 0.000 1.450 70 F CB 0.394 39.399 39.000 0.008 0.000 1.114 70 F HN -0.201 nan 8.300 nan 0.000 0.560 71 N N 1.423 120.204 118.700 0.135 0.000 2.746 71 N HA 0.125 4.924 4.740 0.098 0.000 0.250 71 N C -1.150 174.382 175.510 0.036 0.000 1.146 71 N CA -0.137 52.963 53.050 0.084 0.000 0.828 71 N CB 0.804 39.340 38.487 0.083 0.000 1.158 71 N HN 0.162 nan 8.380 nan 0.000 0.519 72 E N 2.080 122.298 120.200 0.031 0.000 2.585 72 E HA -0.029 4.380 4.350 0.098 0.000 0.252 72 E C 0.766 177.374 176.600 0.013 0.000 0.981 72 E CA 0.349 56.758 56.400 0.014 0.000 0.943 72 E CB 0.596 30.306 29.700 0.017 0.000 0.923 72 E HN 0.546 nan 8.360 nan 0.000 0.486 73 I N -0.043 120.530 120.570 0.006 0.000 3.004 73 I HA 0.087 4.316 4.170 0.098 0.000 0.287 73 I C 0.508 176.630 176.117 0.008 0.000 1.144 73 I CA -0.957 60.347 61.300 0.008 0.000 1.353 73 I CB 0.514 38.517 38.000 0.005 0.000 1.417 73 I HN 0.431 nan 8.210 nan 0.000 0.602 74 E N 2.593 122.798 120.200 0.008 0.000 2.465 74 E HA -0.049 4.359 4.350 0.098 0.000 0.260 74 E C 0.098 176.702 176.600 0.007 0.000 0.980 74 E CA -0.284 56.120 56.400 0.007 0.000 0.927 74 E CB 0.549 30.252 29.700 0.005 0.000 0.934 74 E HN 0.619 nan 8.360 nan 0.000 0.459 75 Q N 1.813 121.617 119.800 0.007 0.000 2.248 75 Q HA -0.289 4.109 4.340 0.098 0.000 0.208 75 Q C 1.927 177.932 176.000 0.007 0.000 0.984 75 Q CA 2.039 57.848 55.803 0.009 0.000 0.875 75 Q CB -0.257 28.486 28.738 0.009 0.000 0.910 75 Q HN 0.751 nan 8.270 nan 0.000 0.433 76 Q N 0.434 120.235 119.800 0.002 0.000 2.030 76 Q HA -0.172 4.227 4.340 0.098 0.000 0.204 76 Q C 1.547 177.546 176.000 -0.002 0.000 0.986 76 Q CA 1.702 57.502 55.803 -0.005 0.000 0.843 76 Q CB -0.219 28.513 28.738 -0.009 0.000 0.904 76 Q HN 0.417 nan 8.270 nan 0.000 0.420 77 I N 0.250 120.822 120.570 0.002 0.000 2.252 77 I HA -0.064 4.165 4.170 0.098 0.000 0.245 77 I C 2.210 178.338 176.117 0.018 0.000 1.102 77 I CA 1.414 62.719 61.300 0.008 0.000 1.385 77 I CB -0.966 37.039 38.000 0.008 0.000 1.064 77 I HN 0.384 nan 8.210 nan 0.000 0.414 78 G N 0.674 109.484 108.800 0.017 0.000 2.446 78 G HA2 -0.278 3.741 3.960 0.098 0.000 0.217 78 G HA3 -0.278 3.741 3.960 0.098 0.000 0.217 78 G C 1.593 176.516 174.900 0.038 0.000 1.168 78 G CA 0.919 46.032 45.100 0.022 0.000 0.771 78 G HN 0.331 nan 8.290 nan 0.000 0.551 79 N N 0.281 119.004 118.700 0.039 0.000 2.244 79 N HA -0.082 4.716 4.740 0.098 0.000 0.183 79 N C 2.336 177.904 175.510 0.098 0.000 1.016 79 N CA 1.001 54.088 53.050 0.062 0.000 0.866 79 N CB -0.278 38.234 38.487 0.043 0.000 0.980 79 N HN 0.214 nan 8.380 nan 0.000 0.430 80 V N 1.865 121.814 119.914 0.059 0.000 2.270 80 V HA -0.169 4.010 4.120 0.098 0.000 0.245 80 V C 2.340 178.518 176.094 0.141 0.000 1.043 80 V CA 1.150 63.490 62.300 0.066 0.000 1.014 80 V CB -0.389 31.437 31.823 0.004 0.000 0.645 80 V HN 0.182 nan 8.190 nan 0.000 0.447 81 I N 0.631 121.258 120.570 0.094 0.000 2.151 81 I HA -0.299 3.930 4.170 0.098 0.000 0.243 81 I C 2.342 178.519 176.117 0.101 0.000 1.080 81 I CA 1.778 63.131 61.300 0.088 0.000 1.339 81 I CB -0.510 37.520 38.000 0.050 0.000 1.039 81 I HN 0.377 nan 8.210 nan 0.000 0.409 82 N N -0.244 118.517 118.700 0.101 0.000 2.142 82 N HA -0.221 4.578 4.740 0.098 0.000 0.186 82 N C 1.378 176.959 175.510 0.117 0.000 1.023 82 N CA 1.103 54.204 53.050 0.085 0.000 0.852 82 N CB -0.510 38.019 38.487 0.070 0.000 0.998 82 N HN 0.459 nan 8.380 nan 0.000 0.424 83 W N 1.858 123.153 121.300 -0.008 0.000 2.333 83 W HA -0.185 4.534 4.660 0.098 0.000 0.316 83 W C 2.120 178.634 176.519 -0.007 0.000 1.215 83 W CA 1.998 59.338 57.345 -0.008 0.000 1.278 83 W CB -0.660 28.796 29.460 -0.008 0.000 1.154 83 W HN -0.060 nan 8.180 nan 0.000 0.486 84 T N 0.745 115.504 114.554 0.342 0.000 2.684 84 T HA -0.232 4.177 4.350 0.098 0.000 0.267 84 T C 1.824 176.524 174.700 -0.001 0.000 1.036 84 T CA 1.742 63.953 62.100 0.184 0.000 1.148 84 T CB -0.398 68.599 68.868 0.214 0.000 0.863 84 T HN 0.166 nan 8.240 nan 0.000 0.436 85 R N 0.949 121.453 120.500 0.006 0.000 2.083 85 R HA -0.122 4.277 4.340 0.098 0.000 0.237 85 R C 2.228 178.484 176.300 -0.074 0.000 1.137 85 R CA 1.754 57.834 56.100 -0.034 0.000 0.951 85 R CB -0.499 29.787 30.300 -0.025 0.000 0.851 85 R HN 0.407 nan 8.270 nan 0.000 0.434 86 D N 0.346 120.676 120.400 -0.116 0.000 2.117 86 D HA -0.112 4.586 4.640 0.098 0.000 0.197 86 D C 1.783 177.939 176.300 -0.241 0.000 0.987 86 D CA 1.416 55.316 54.000 -0.166 0.000 0.829 86 D CB -0.278 40.407 40.800 -0.192 0.000 0.961 86 D HN 0.236 nan 8.370 nan 0.000 0.460 87 A N 0.893 123.484 122.820 -0.381 0.000 1.902 87 A HA -0.179 4.200 4.320 0.098 0.000 0.217 87 A C 2.138 179.596 177.584 -0.210 0.000 1.181 87 A CA 1.372 53.159 52.037 -0.416 0.000 0.623 87 A CB -0.371 18.253 19.000 -0.626 0.000 0.818 87 A HN 0.076 nan 8.150 nan 0.000 0.443 88 M N -0.385 119.148 119.600 -0.111 0.000 2.086 88 M HA -0.104 4.434 4.480 0.098 0.000 0.261 88 M C 2.222 178.577 176.300 0.092 0.000 1.067 88 M CA 2.119 57.425 55.300 0.010 0.000 1.116 88 M CB -2.157 30.491 32.600 0.080 0.000 1.348 88 M HN 0.431 nan 8.290 nan 0.000 0.407 89 T N 0.200 114.780 114.554 0.044 0.000 2.699 89 T HA -0.211 4.198 4.350 0.098 0.000 0.268 89 T C 1.804 176.529 174.700 0.041 0.000 1.036 89 T CA 1.793 63.929 62.100 0.060 0.000 1.147 89 T CB -0.253 68.614 68.868 -0.003 0.000 0.862 89 T HN 0.474 nan 8.240 nan 0.000 0.446 90 E N 0.328 120.504 120.200 -0.041 0.000 2.058 90 E HA -0.125 4.284 4.350 0.098 0.000 0.194 90 E C 2.122 178.703 176.600 -0.032 0.000 0.997 90 E CA 1.078 57.444 56.400 -0.056 0.000 0.801 90 E CB -0.199 29.420 29.700 -0.135 0.000 0.746 90 E HN 0.511 nan 8.360 nan 0.000 0.450 91 I N -0.649 119.861 120.570 -0.101 0.000 2.202 91 I HA -0.235 3.994 4.170 0.098 0.000 0.242 91 I C 2.002 178.051 176.117 -0.113 0.000 1.091 91 I CA 1.128 62.319 61.300 -0.182 0.000 1.368 91 I CB -0.361 37.415 38.000 -0.374 0.000 1.058 91 I HN 0.273 nan 8.210 nan 0.000 0.410 92 W N 0.794 122.109 121.300 0.025 0.000 2.388 92 W HA -0.156 4.562 4.660 0.097 0.000 0.294 92 W C 2.864 179.399 176.519 0.027 0.000 1.212 92 W CA 0.912 58.271 57.345 0.023 0.000 1.271 92 W CB -0.376 29.076 29.460 -0.013 0.000 1.126 92 W HN -0.031 nan 8.180 nan 0.000 0.535 93 S N -0.664 115.175 115.700 0.232 0.000 2.382 93 S HA -0.270 4.259 4.470 0.098 0.000 0.228 93 S C 1.411 176.083 174.600 0.119 0.000 1.027 93 S CA 1.467 59.751 58.200 0.140 0.000 0.991 93 S CB -0.829 62.425 63.200 0.091 0.000 0.823 93 S HN 0.420 nan 8.310 nan 0.000 0.469 94 Y N 3.218 123.520 120.300 0.004 0.000 2.133 94 Y HA -0.156 4.453 4.550 0.098 0.000 0.287 94 Y C 2.052 177.945 175.900 -0.010 0.000 1.134 94 Y CA 1.634 59.720 58.100 -0.022 0.000 1.133 94 Y CB -0.541 37.882 38.460 -0.063 0.000 0.987 94 Y HN 0.134 nan 8.280 nan 0.000 0.502 95 N N 0.788 119.521 118.700 0.055 0.000 2.069 95 N HA -0.208 4.591 4.740 0.098 0.000 0.191 95 N C 2.007 177.508 175.510 -0.014 0.000 1.031 95 N CA 1.682 54.721 53.050 -0.018 0.000 0.852 95 N CB -0.958 37.559 38.487 0.051 0.000 1.018 95 N HN 0.560 nan 8.380 nan 0.000 0.423 96 A N 1.008 123.878 122.820 0.083 0.000 1.865 96 A HA -0.197 4.182 4.320 0.098 0.000 0.217 96 A C 2.245 179.819 177.584 -0.016 0.000 1.191 96 A CA 1.927 54.003 52.037 0.064 0.000 0.623 96 A CB -0.811 18.245 19.000 0.093 0.000 0.826 96 A HN 0.343 nan 8.150 nan 0.000 0.444 97 E N -0.381 119.788 120.200 -0.052 0.000 2.049 97 E HA -0.226 4.183 4.350 0.098 0.000 0.198 97 E C 1.823 178.344 176.600 -0.132 0.000 1.007 97 E CA 1.686 58.035 56.400 -0.085 0.000 0.809 97 E CB -0.418 29.225 29.700 -0.095 0.000 0.749 97 E HN 0.434 nan 8.360 nan 0.000 0.450 98 L N -0.096 120.980 121.223 -0.246 0.000 2.046 98 L HA -0.079 4.319 4.340 0.098 0.000 0.208 98 L C 2.272 179.064 176.870 -0.131 0.000 1.077 98 L CA 1.643 56.330 54.840 -0.255 0.000 0.747 98 L CB -0.726 41.052 42.059 -0.467 0.000 0.896 98 L HN 0.382 nan 8.230 nan 0.000 0.432 99 L N -1.227 119.941 121.223 -0.092 0.000 1.989 99 L HA -0.179 4.219 4.340 0.098 0.000 0.211 99 L C 2.374 179.232 176.870 -0.019 0.000 1.071 99 L CA 2.055 56.876 54.840 -0.033 0.000 0.749 99 L CB -0.783 41.281 42.059 0.008 0.000 0.890 99 L HN 0.104 nan 8.230 nan 0.000 0.431 100 V N 0.141 120.044 119.914 -0.017 0.000 2.295 100 V HA -0.297 3.882 4.120 0.098 0.000 0.246 100 V C 2.809 178.897 176.094 -0.009 0.000 1.049 100 V CA 1.721 64.017 62.300 -0.006 0.000 1.024 100 V CB -1.315 30.505 31.823 -0.006 0.000 0.648 100 V HN 0.646 nan 8.190 nan 0.000 0.447 101 A N -0.681 122.123 122.820 -0.027 0.000 1.902 101 A HA -0.251 4.127 4.320 0.098 0.000 0.217 101 A C 2.273 179.852 177.584 -0.009 0.000 1.181 101 A CA 2.276 54.298 52.037 -0.024 0.000 0.623 101 A CB -0.512 18.462 19.000 -0.044 0.000 0.818 101 A HN 0.451 nan 8.150 nan 0.000 0.443 102 M N -0.626 118.965 119.600 -0.015 0.000 2.099 102 M HA -0.104 4.435 4.480 0.098 0.000 0.262 102 M C 1.806 178.129 176.300 0.040 0.000 1.067 102 M CA 1.725 57.027 55.300 0.003 0.000 1.124 102 M CB -0.676 31.912 32.600 -0.019 0.000 1.353 102 M HN 0.403 nan 8.290 nan 0.000 0.410 103 E N 0.711 120.932 120.200 0.034 0.000 2.085 103 E HA -0.183 4.225 4.350 0.098 0.000 0.194 103 E C 1.652 178.312 176.600 0.099 0.000 0.994 103 E CA 1.218 57.660 56.400 0.070 0.000 0.801 103 E CB -0.673 29.056 29.700 0.048 0.000 0.743 103 E HN 0.583 nan 8.360 nan 0.000 0.453 104 N N 1.042 119.777 118.700 0.058 0.000 2.188 104 N HA -0.164 4.635 4.740 0.098 0.000 0.184 104 N C 1.870 177.410 175.510 0.050 0.000 1.018 104 N CA 0.970 54.048 53.050 0.045 0.000 0.858 104 N CB -0.416 38.082 38.487 0.018 0.000 0.989 104 N HN 0.147 nan 8.380 nan 0.000 0.426 105 Q N 0.320 120.153 119.800 0.055 0.000 2.061 105 Q HA -0.156 4.243 4.340 0.098 0.000 0.204 105 Q C 2.050 178.106 176.000 0.092 0.000 0.984 105 Q CA 1.507 57.344 55.803 0.057 0.000 0.846 105 Q CB -0.387 28.381 28.738 0.051 0.000 0.902 105 Q HN 0.552 nan 8.270 nan 0.000 0.421 106 H N -1.280 117.809 119.070 0.032 0.000 2.357 106 H HA -0.072 4.543 4.556 0.099 0.000 0.301 106 H C 1.506 176.872 175.328 0.064 0.000 1.082 106 H CA 1.802 57.880 56.048 0.050 0.000 1.342 106 H CB 0.232 30.020 29.762 0.042 0.000 1.389 106 H HN 0.326 nan 8.280 nan 0.000 0.511 107 T N 1.334 115.928 114.554 0.067 0.000 2.684 107 T HA -0.134 4.275 4.350 0.098 0.000 0.267 107 T C 2.284 176.988 174.700 0.007 0.000 1.036 107 T CA 1.531 63.653 62.100 0.037 0.000 1.148 107 T CB -0.245 68.674 68.868 0.084 0.000 0.863 107 T HN 0.269 nan 8.240 nan 0.000 0.436 108 I N 1.167 121.740 120.570 0.006 0.000 2.226 108 I HA -0.170 4.058 4.170 0.098 0.000 0.245 108 I C 2.248 178.370 176.117 0.009 0.000 1.100 108 I CA 1.226 62.524 61.300 -0.003 0.000 1.374 108 I CB -0.279 37.716 38.000 -0.009 0.000 1.057 108 I HN 0.143 nan 8.210 nan 0.000 0.413 109 D N 0.501 120.907 120.400 0.009 0.000 2.183 109 D HA -0.128 4.571 4.640 0.098 0.000 0.203 109 D C 2.141 178.465 176.300 0.040 0.000 0.969 109 D CA 0.897 54.944 54.000 0.078 0.000 0.842 109 D CB -0.230 40.627 40.800 0.095 0.000 0.957 109 D HN 0.306 nan 8.370 nan 0.000 0.484 110 L N 0.643 121.790 121.223 -0.125 0.000 2.017 110 L HA -0.168 4.231 4.340 0.098 0.000 0.208 110 L C 2.188 179.025 176.870 -0.055 0.000 1.073 110 L CA 1.662 56.400 54.840 -0.171 0.000 0.745 110 L CB -0.149 41.749 42.059 -0.268 0.000 0.894 110 L HN -0.040 nan 8.230 nan 0.000 0.432 111 A N -0.665 122.186 122.820 0.052 0.000 1.930 111 A HA -0.260 4.119 4.320 0.098 0.000 0.217 111 A C 1.956 179.619 177.584 0.131 0.000 1.175 111 A CA 1.723 53.881 52.037 0.201 0.000 0.627 111 A CB -0.770 18.362 19.000 0.219 0.000 0.815 111 A HN 0.595 nan 8.150 nan 0.000 0.443 112 D N -0.438 119.986 120.400 0.039 0.000 2.144 112 D HA -0.139 4.560 4.640 0.098 0.000 0.199 112 D C 2.184 178.404 176.300 -0.134 0.000 0.984 112 D CA 1.652 55.655 54.000 0.005 0.000 0.834 112 D CB -0.134 40.716 40.800 0.083 0.000 0.955 112 D HN 0.341 nan 8.370 nan 0.000 0.465 113 S N -0.522 114.980 115.700 -0.331 0.000 2.368 113 S HA -0.154 4.374 4.470 0.098 0.000 0.225 113 S C 1.784 176.082 174.600 -0.504 0.000 1.030 113 S CA 1.100 58.790 58.200 -0.850 0.000 0.999 113 S CB -0.290 62.332 63.200 -0.963 0.000 0.844 113 S HN 0.187 nan 8.310 nan 0.000 0.459 114 E N 0.762 120.750 120.200 -0.352 0.000 2.077 114 E HA -0.134 4.275 4.350 0.098 0.000 0.193 114 E C 1.953 178.185 176.600 -0.614 0.000 0.989 114 E CA 1.174 57.310 56.400 -0.439 0.000 0.800 114 E CB -0.536 28.918 29.700 -0.410 0.000 0.746 114 E HN 0.598 nan 8.360 nan 0.000 0.452 115 M N 0.774 120.052 119.600 -0.536 0.000 2.086 115 M HA -0.146 4.393 4.480 0.098 0.000 0.261 115 M C 2.373 178.571 176.300 -0.169 0.000 1.067 115 M CA 1.699 56.780 55.300 -0.365 0.000 1.116 115 M CB -0.474 32.069 32.600 -0.095 0.000 1.348 115 M HN 0.009 nan 8.290 nan 0.000 0.407 116 S N -0.223 115.394 115.700 -0.138 0.000 2.359 116 S HA -0.192 4.337 4.470 0.098 0.000 0.224 116 S C 1.977 176.613 174.600 0.059 0.000 1.035 116 S CA 1.743 59.954 58.200 0.018 0.000 1.018 116 S CB -0.293 62.906 63.200 -0.002 0.000 0.876 116 S HN 0.605 nan 8.310 nan 0.000 0.448 117 K N 0.111 120.455 120.400 -0.094 0.000 2.097 117 K HA -0.077 4.301 4.320 0.098 0.000 0.206 117 K C 2.079 178.671 176.600 -0.015 0.000 1.049 117 K CA 1.376 57.624 56.287 -0.065 0.000 0.933 117 K CB -0.365 32.050 32.500 -0.143 0.000 0.717 117 K HN 0.320 nan 8.250 nan 0.000 0.442 118 L N 0.251 121.440 121.223 -0.057 0.000 2.056 118 L HA -0.169 4.229 4.340 0.098 0.000 0.207 118 L C 2.179 179.123 176.870 0.122 0.000 1.078 118 L CA 1.520 56.354 54.840 -0.010 0.000 0.749 118 L CB -0.589 41.391 42.059 -0.131 0.000 0.901 118 L HN 0.139 nan 8.230 nan 0.000 0.433 119 Y N 0.324 120.664 120.300 0.067 0.000 2.165 119 Y HA -0.252 4.329 4.550 0.053 0.000 0.286 119 Y C 2.440 178.488 175.900 0.247 0.000 1.155 119 Y CA 2.089 60.325 58.100 0.227 0.000 1.164 119 Y CB -0.003 38.614 38.460 0.261 0.000 0.978 119 Y HN 0.264 nan 8.280 nan 0.000 0.513 120 E N 0.253 120.582 120.200 0.216 0.000 2.106 120 E HA -0.216 4.193 4.350 0.098 0.000 0.192 120 E C 2.327 178.934 176.600 0.012 0.000 0.984 120 E CA 1.090 57.553 56.400 0.105 0.000 0.806 120 E CB -0.439 29.338 29.700 0.128 0.000 0.750 120 E HN 0.518 nan 8.360 nan 0.000 0.458 121 R N 0.995 121.508 120.500 0.022 0.000 2.083 121 R HA -0.130 4.268 4.340 0.098 0.000 0.237 121 R C 2.217 178.486 176.300 -0.052 0.000 1.137 121 R CA 1.614 57.715 56.100 0.002 0.000 0.951 121 R CB -0.217 30.103 30.300 0.033 0.000 0.851 121 R HN 0.014 nan 8.270 nan 0.000 0.434 122 V N 1.807 121.674 119.914 -0.079 0.000 2.358 122 V HA -0.233 3.946 4.120 0.098 0.000 0.246 122 V C 2.586 178.369 176.094 -0.517 0.000 1.047 122 V CA 2.093 64.244 62.300 -0.249 0.000 1.035 122 V CB -0.651 31.058 31.823 -0.189 0.000 0.658 122 V HN 0.421 nan 8.190 nan 0.000 0.452 123 K N 0.509 120.607 120.400 -0.505 0.000 2.020 123 K HA -0.270 4.109 4.320 0.098 0.000 0.212 123 K C 2.241 178.704 176.600 -0.230 0.000 1.050 123 K CA 2.016 58.055 56.287 -0.412 0.000 0.929 123 K CB -0.174 32.277 32.500 -0.082 0.000 0.714 123 K HN 0.402 nan 8.250 nan 0.000 0.443 124 K N 0.349 120.667 120.400 -0.137 0.000 2.147 124 K HA -0.170 4.209 4.320 0.098 0.000 0.205 124 K C 2.314 178.857 176.600 -0.095 0.000 1.049 124 K CA 1.257 57.491 56.287 -0.089 0.000 0.936 124 K CB -0.031 32.441 32.500 -0.047 0.000 0.722 124 K HN 0.291 nan 8.250 nan 0.000 0.446 125 Q N 0.727 120.462 119.800 -0.108 0.000 2.079 125 Q HA -0.083 4.315 4.340 0.098 0.000 0.200 125 Q C 1.866 177.865 176.000 -0.002 0.000 0.974 125 Q CA 1.070 56.848 55.803 -0.042 0.000 0.840 125 Q CB 0.135 28.828 28.738 -0.075 0.000 0.898 125 Q HN 0.313 nan 8.270 nan 0.000 0.430 126 L N -0.222 120.906 121.223 -0.159 0.000 2.395 126 L HA -0.058 4.341 4.340 0.098 0.000 0.218 126 L C 0.967 177.856 176.870 0.033 0.000 1.130 126 L CA 0.025 54.802 54.840 -0.105 0.000 0.826 126 L CB -0.163 41.699 42.059 -0.330 0.000 0.941 126 L HN 0.199 nan 8.230 nan 0.000 0.451 127 R N 0.167 120.626 120.500 -0.068 0.000 3.869 127 R HA -0.261 4.138 4.340 0.098 0.000 0.424 127 R C 1.137 177.432 176.300 -0.007 0.000 0.241 127 R CA 1.896 57.930 56.100 -0.110 0.000 1.351 127 R CB -1.302 28.779 30.300 -0.364 0.000 0.979 127 R HN 0.179 nan 8.270 nan 0.000 0.572 128 E N 1.638 121.860 120.200 0.037 0.000 2.479 128 E HA 0.079 4.487 4.350 0.098 0.000 0.193 128 E C 0.963 177.645 176.600 0.137 0.000 1.049 128 E CA 0.170 56.613 56.400 0.072 0.000 0.870 128 E CB -0.200 29.538 29.700 0.063 0.000 0.944 128 E HN 0.320 nan 8.360 nan 0.000 0.492 129 N N 0.795 119.624 118.700 0.216 0.000 2.467 129 N HA 0.075 4.873 4.740 0.098 0.000 0.184 129 N C 0.108 175.825 175.510 0.346 0.000 1.106 129 N CA 0.307 53.558 53.050 0.334 0.000 0.892 129 N CB 0.660 39.443 38.487 0.493 0.000 0.969 129 N HN 0.059 nan 8.380 nan 0.000 0.454 130 A N -0.301 122.682 122.820 0.271 0.000 2.587 130 A HA 0.653 5.031 4.320 0.098 0.000 0.293 130 A C -1.153 176.640 177.584 0.348 0.000 1.087 130 A CA -0.682 51.559 52.037 0.340 0.000 0.692 130 A CB 1.753 20.860 19.000 0.178 0.000 1.291 130 A HN 0.037 nan 8.150 nan 0.000 0.407 131 E N 0.645 121.112 120.200 0.445 0.000 2.277 131 E HA 0.404 4.813 4.350 0.098 0.000 0.266 131 E C -0.928 175.834 176.600 0.270 0.000 0.901 131 E CA -0.741 55.862 56.400 0.338 0.000 0.782 131 E CB 2.079 31.997 29.700 0.363 0.000 1.228 131 E HN 0.739 nan 8.360 nan 0.000 0.424 132 E N 1.566 121.852 120.200 0.144 0.000 2.283 132 E HA 0.062 4.470 4.350 0.098 0.000 0.278 132 E C -0.272 176.294 176.600 -0.057 0.000 1.027 132 E CA -0.250 56.095 56.400 -0.091 0.000 0.843 132 E CB 1.392 30.988 29.700 -0.173 0.000 1.062 132 E HN 0.462 nan 8.360 nan 0.000 0.401 133 D N 2.577 122.918 120.400 -0.099 0.000 2.224 133 D HA -0.020 4.679 4.640 0.098 0.000 0.205 133 D C 1.307 177.580 176.300 -0.045 0.000 0.965 133 D CA 1.802 55.779 54.000 -0.038 0.000 0.852 133 D CB -0.023 40.765 40.800 -0.021 0.000 0.947 133 D HN 0.840 nan 8.370 nan 0.000 0.494 134 G N -0.957 107.786 108.800 -0.096 0.000 2.213 134 G HA2 -0.279 3.740 3.960 0.098 0.000 0.236 134 G HA3 -0.279 3.740 3.960 0.098 0.000 0.236 134 G C 1.054 175.922 174.900 -0.053 0.000 0.991 134 G CA 0.879 45.904 45.100 -0.125 0.000 0.629 134 G HN 0.553 nan 8.290 nan 0.000 0.517 135 T N -2.239 112.331 114.554 0.027 0.000 3.174 135 T HA 0.528 4.937 4.350 0.098 0.000 0.269 135 T C 1.896 176.705 174.700 0.182 0.000 1.017 135 T CA 1.377 63.551 62.100 0.124 0.000 0.899 135 T CB 0.611 69.524 68.868 0.076 0.000 1.077 135 T HN 2.181 nan 8.240 nan 0.000 0.552 136 G N 0.225 109.145 108.800 0.199 0.000 2.176 136 G HA2 -0.208 3.810 3.960 0.098 0.000 0.232 136 G HA3 -0.208 3.810 3.960 0.098 0.000 0.232 136 G C 0.148 175.183 174.900 0.225 0.000 0.986 136 G CA -0.298 44.956 45.100 0.256 0.000 0.643 136 G HN 0.718 nan 8.290 nan 0.000 0.522 137 C N 0.094 119.431 119.300 0.061 0.000 2.365 137 C HA 0.824 5.343 4.460 0.098 0.000 0.349 137 C C -0.051 174.807 174.990 -0.221 0.000 1.191 137 C CA -0.673 58.365 59.018 0.034 0.000 2.114 137 C CB 0.586 28.377 27.740 0.085 0.000 2.367 137 C HN 0.295 nan 8.230 nan 0.000 0.530 138 F N 1.082 121.098 119.950 0.110 0.000 2.403 138 F HA 0.305 4.877 4.527 0.074 0.000 0.355 138 F C 0.549 176.341 175.800 -0.014 0.000 1.119 138 F CA -0.294 57.730 58.000 0.041 0.000 1.007 138 F CB 0.739 39.736 39.000 -0.006 0.000 1.194 138 F HN 0.564 nan 8.300 nan 0.000 0.443 139 E N 4.665 124.928 120.200 0.104 0.000 2.104 139 E HA 0.217 4.625 4.350 0.098 0.000 0.278 139 E C -0.388 176.119 176.600 -0.156 0.000 1.127 139 E CA -0.112 56.233 56.400 -0.092 0.000 0.897 139 E CB 0.710 30.298 29.700 -0.187 0.000 1.043 139 E HN 0.483 nan 8.360 nan 0.000 0.410 140 I N 3.510 123.956 120.570 -0.206 0.000 2.371 140 I HA 0.042 4.270 4.170 0.098 0.000 0.290 140 I C 0.259 176.186 176.117 -0.316 0.000 1.028 140 I CA -0.217 60.957 61.300 -0.210 0.000 1.345 140 I CB 0.417 38.212 38.000 -0.342 0.000 1.407 140 I HN 0.533 nan 8.210 nan 0.000 0.501 141 F N 5.146 125.073 119.950 -0.039 0.000 2.777 141 F HA 0.143 4.726 4.527 0.093 0.000 0.291 141 F C 0.548 176.409 175.800 0.102 0.000 1.187 141 F CA -0.403 57.617 58.000 0.034 0.000 1.406 141 F CB -0.608 38.440 39.000 0.081 0.000 0.982 141 F HN 0.566 nan 8.300 nan 0.000 0.509 142 H N -2.906 116.230 119.070 0.110 0.000 3.012 142 H HA 0.395 5.009 4.556 0.096 0.000 0.367 142 H C -0.772 174.554 175.328 -0.004 0.000 1.211 142 H CA -1.533 54.563 56.048 0.080 0.000 1.139 142 H CB 0.769 30.601 29.762 0.115 0.000 1.838 142 H HN -0.323 nan 8.280 nan 0.000 0.550 143 K N 1.714 122.211 120.400 0.162 0.000 2.436 143 K HA 0.188 4.567 4.320 0.098 0.000 0.282 143 K C -1.089 175.571 176.600 0.100 0.000 1.044 143 K CA 0.033 56.369 56.287 0.083 0.000 1.028 143 K CB -0.019 32.547 32.500 0.110 0.000 0.919 143 K HN 0.689 nan 8.250 nan 0.000 0.474 144 c N 7.006 125.578 118.600 -0.046 0.000 2.455 144 c HA 0.265 4.894 4.570 0.098 0.000 0.321 144 c C -0.236 173.829 174.090 -0.042 0.000 1.102 144 c CA -0.951 55.335 56.329 -0.071 0.000 1.413 144 c CB -0.551 41.801 42.510 -0.263 0.000 1.952 144 c HN 0.906 nan 8.230 nan 0.000 0.428 145 D N 3.122 123.525 120.400 0.005 0.000 2.440 145 D HA 0.148 4.847 4.640 0.098 0.000 0.269 145 D C 0.799 177.074 176.300 -0.042 0.000 1.249 145 D CA -0.186 53.815 54.000 0.002 0.000 1.055 145 D CB 0.509 41.327 40.800 0.030 0.000 1.104 145 D HN 0.426 nan 8.370 nan 0.000 0.561 146 D N -0.944 119.437 120.400 -0.032 0.000 2.178 146 D HA -0.146 4.553 4.640 0.098 0.000 0.201 146 D C 2.005 178.257 176.300 -0.080 0.000 0.980 146 D CA 1.137 55.090 54.000 -0.078 0.000 0.842 146 D CB 0.002 40.800 40.800 -0.003 0.000 0.948 146 D HN 0.402 nan 8.370 nan 0.000 0.472 147 Q N 0.006 119.791 119.800 -0.025 0.000 2.119 147 Q HA -0.090 4.309 4.340 0.098 0.000 0.201 147 Q C 2.534 178.538 176.000 0.007 0.000 0.972 147 Q CA 0.661 56.462 55.803 -0.004 0.000 0.847 147 Q CB -1.006 27.746 28.738 0.024 0.000 0.903 147 Q HN 0.384 nan 8.270 nan 0.000 0.433 148 c N 0.782 119.396 118.600 0.023 0.000 2.440 148 c HA -0.031 4.598 4.570 0.098 0.000 0.278 148 c C 2.605 176.677 174.090 -0.030 0.000 1.295 148 c CA 0.358 56.727 56.329 0.067 0.000 1.738 148 c CB -0.662 41.892 42.510 0.074 0.000 1.987 148 c HN 0.390 nan 8.230 nan 0.000 0.492 149 M N 0.645 120.151 119.600 -0.158 0.000 2.229 149 M HA -0.065 4.473 4.480 0.098 0.000 0.264 149 M C 2.189 178.323 176.300 -0.276 0.000 1.063 149 M CA 1.372 56.490 55.300 -0.303 0.000 1.114 149 M CB -1.493 30.736 32.600 -0.618 0.000 1.387 149 M HN 0.550 nan 8.290 nan 0.000 0.420 150 E N 0.364 120.452 120.200 -0.187 0.000 2.107 150 E HA -0.111 4.298 4.350 0.098 0.000 0.191 150 E C 1.993 178.531 176.600 -0.103 0.000 0.982 150 E CA 1.530 57.847 56.400 -0.139 0.000 0.809 150 E CB 0.157 29.811 29.700 -0.076 0.000 0.756 150 E HN 0.543 nan 8.360 nan 0.000 0.459 151 S N 0.403 116.083 115.700 -0.034 0.000 2.399 151 S HA -0.127 4.401 4.470 0.098 0.000 0.231 151 S C 2.174 176.786 174.600 0.021 0.000 1.022 151 S CA 0.937 59.160 58.200 0.038 0.000 0.983 151 S CB -0.578 62.708 63.200 0.143 0.000 0.803 151 S HN 0.239 nan 8.310 nan 0.000 0.480 152 I N 1.582 122.102 120.570 -0.085 0.000 2.202 152 I HA -0.140 4.089 4.170 0.098 0.000 0.242 152 I C 3.126 179.041 176.117 -0.336 0.000 1.091 152 I CA 1.303 62.460 61.300 -0.239 0.000 1.368 152 I CB -0.340 37.417 38.000 -0.404 0.000 1.058 152 I HN 0.237 nan 8.210 nan 0.000 0.410 153 R N 1.282 121.494 120.500 -0.480 0.000 2.096 153 R HA -0.148 4.250 4.340 0.098 0.000 0.235 153 R C 1.165 177.308 176.300 -0.263 0.000 1.127 153 R CA 1.623 57.298 56.100 -0.708 0.000 0.968 153 R CB -0.456 29.475 30.300 -0.616 0.000 0.861 153 R HN 0.509 nan 8.270 nan 0.000 0.440 154 N N -0.132 118.492 118.700 -0.126 0.000 2.328 154 N HA -0.049 4.750 4.740 0.098 0.000 0.247 154 N C -0.377 175.134 175.510 0.002 0.000 1.165 154 N CA -0.094 52.941 53.050 -0.024 0.000 0.873 154 N CB -0.007 38.476 38.487 -0.006 0.000 1.125 154 N HN -0.005 nan 8.380 nan 0.000 0.513 155 N N 0.141 118.840 118.700 -0.002 0.000 2.758 155 N HA -0.153 4.645 4.740 0.098 0.000 0.248 155 N C -0.362 175.179 175.510 0.052 0.000 1.076 155 N CA 1.317 54.387 53.050 0.033 0.000 0.696 155 N CB -1.334 37.176 38.487 0.039 0.000 0.979 155 N HN 0.693 nan 8.380 nan 0.000 0.550 156 T N -4.332 110.261 114.554 0.065 0.000 3.043 156 T HA 0.094 4.502 4.350 0.098 0.000 0.272 156 T C 0.389 175.148 174.700 0.100 0.000 0.990 156 T CA -0.332 61.805 62.100 0.062 0.000 0.897 156 T CB -0.142 68.746 68.868 0.034 0.000 1.111 156 T HN 0.285 nan 8.240 nan 0.000 0.529 157 Y N 3.313 123.622 120.300 0.014 0.000 2.650 157 Y HA 0.360 4.969 4.550 0.098 0.000 0.331 157 Y C -0.181 175.767 175.900 0.081 0.000 1.165 157 Y CA -0.775 57.359 58.100 0.057 0.000 1.473 157 Y CB 0.314 38.796 38.460 0.036 0.000 1.224 157 Y HN 0.114 nan 8.280 nan 0.000 0.533 158 D N 4.525 124.691 120.400 -0.389 0.000 2.373 158 D HA 0.088 4.787 4.640 0.098 0.000 0.227 158 D C 0.688 176.631 176.300 -0.595 0.000 1.091 158 D CA -0.384 53.401 54.000 -0.358 0.000 0.840 158 D CB 0.377 41.010 40.800 -0.279 0.000 1.060 158 D HN 0.782 nan 8.370 nan 0.000 0.502 159 H N 0.972 119.825 119.070 -0.362 0.000 2.457 159 H HA -0.049 4.571 4.556 0.105 0.000 0.294 159 H C 1.177 176.430 175.328 -0.126 0.000 1.064 159 H CA 1.552 57.502 56.048 -0.162 0.000 1.330 159 H CB -0.140 29.687 29.762 0.108 0.000 1.395 159 H HN 0.272 nan 8.280 nan 0.000 0.541 160 T N 0.382 114.443 114.554 -0.822 0.000 2.759 160 T HA -0.264 4.145 4.350 0.098 0.000 0.269 160 T C 1.866 176.330 174.700 -0.394 0.000 1.042 160 T CA 1.557 63.304 62.100 -0.588 0.000 1.140 160 T CB -0.276 68.294 68.868 -0.496 0.000 0.864 160 T HN 0.522 nan 8.240 nan 0.000 0.455 161 Q N -0.326 119.174 119.800 -0.499 0.000 2.234 161 Q HA -0.132 4.267 4.340 0.098 0.000 0.206 161 Q C 0.959 176.520 176.000 -0.732 0.000 0.980 161 Q CA 1.415 56.820 55.803 -0.662 0.000 0.869 161 Q CB -0.024 28.153 28.738 -0.935 0.000 0.912 161 Q HN 0.711 nan 8.270 nan 0.000 0.436 162 Y N -1.899 118.221 120.300 -0.299 0.000 2.500 162 Y HA 0.244 4.852 4.550 0.097 0.000 0.246 162 Y C 1.778 177.610 175.900 -0.113 0.000 1.146 162 Y CA -0.364 57.553 58.100 -0.306 0.000 1.230 162 Y CB 0.214 38.211 38.460 -0.771 0.000 1.214 162 Y HN -0.025 nan 8.280 nan 0.000 0.526 163 R N 0.453 120.976 120.500 0.038 0.000 2.083 163 R HA -0.158 4.241 4.340 0.098 0.000 0.237 163 R C 1.547 177.890 176.300 0.072 0.000 1.137 163 R CA 2.341 58.497 56.100 0.092 0.000 0.951 163 R CB -0.275 30.064 30.300 0.065 0.000 0.851 163 R HN 0.238 nan 8.270 nan 0.000 0.434 164 T N 0.320 114.889 114.554 0.025 0.000 2.708 164 T HA -0.184 4.225 4.350 0.098 0.000 0.266 164 T C 1.613 176.348 174.700 0.058 0.000 1.037 164 T CA 1.576 63.691 62.100 0.026 0.000 1.146 164 T CB -0.260 68.605 68.868 -0.004 0.000 0.865 164 T HN 0.447 nan 8.240 nan 0.000 0.435 165 E N 0.807 121.056 120.200 0.082 0.000 2.077 165 E HA -0.134 4.274 4.350 0.098 0.000 0.193 165 E C 2.289 178.995 176.600 0.176 0.000 0.989 165 E CA 1.254 57.731 56.400 0.129 0.000 0.800 165 E CB -0.043 29.757 29.700 0.167 0.000 0.746 165 E HN 0.378 nan 8.360 nan 0.000 0.452 166 S N 0.702 116.530 115.700 0.213 0.000 2.355 166 S HA -0.082 4.447 4.470 0.098 0.000 0.222 166 S C 1.990 176.663 174.600 0.123 0.000 1.031 166 S CA 0.739 59.094 58.200 0.258 0.000 0.993 166 S CB -0.196 63.200 63.200 0.326 0.000 0.859 166 S HN 0.265 nan 8.310 nan 0.000 0.453 167 L N 1.830 123.099 121.223 0.077 0.000 2.083 167 L HA -0.206 4.193 4.340 0.098 0.000 0.209 167 L C 2.883 179.751 176.870 -0.003 0.000 1.083 167 L CA 1.378 56.226 54.840 0.013 0.000 0.752 167 L CB -0.648 41.424 42.059 0.022 0.000 0.899 167 L HN 0.513 nan 8.230 nan 0.000 0.433 168 Q N -1.137 118.682 119.800 0.032 0.000 2.230 168 Q HA -0.139 4.259 4.340 0.098 0.000 0.202 168 Q C 1.561 177.587 176.000 0.043 0.000 0.963 168 Q CA 1.117 56.938 55.803 0.031 0.000 0.866 168 Q CB -0.328 28.434 28.738 0.041 0.000 0.931 168 Q HN 0.413 nan 8.270 nan 0.000 0.452 169 N N 0.914 119.664 118.700 0.084 0.000 2.396 169 N HA -0.033 4.766 4.740 0.098 0.000 0.180 169 N C 1.543 177.083 175.510 0.050 0.000 1.028 169 N CA 0.770 53.912 53.050 0.154 0.000 0.893 169 N CB 0.003 38.677 38.487 0.311 0.000 0.967 169 N HN 0.335 nan 8.380 nan 0.000 0.440 170 R N -0.114 120.271 120.500 -0.193 0.000 2.140 170 R HA 0.147 4.546 4.340 0.098 0.000 0.213 170 R C 0.058 176.234 176.300 -0.207 0.000 1.059 170 R CA 0.434 56.249 56.100 -0.474 0.000 1.000 170 R CB 0.429 30.383 30.300 -0.576 0.000 0.910 170 R HN 0.069 nan 8.270 nan 0.000 0.455 171 I N 2.406 122.915 120.570 -0.101 0.000 2.287 171 I HA 0.246 4.474 4.170 0.098 0.000 0.290 171 I C -0.053 176.056 176.117 -0.014 0.000 1.069 171 I CA 0.235 61.504 61.300 -0.051 0.000 1.237 171 I CB 0.721 38.700 38.000 -0.035 0.000 1.418 171 I HN 0.106 nan 8.210 nan 0.000 0.481 172 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 172 Q HA 0.000 4.399 4.340 0.098 0.000 0.214 172 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 172 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 172 Q HN 0.000 nan 8.270 nan 0.000 0.481