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 1a9n_1_C DATA FIRST_RESID 2 DATA SEQUENCE VKLTAELIEQ AAQYTNAVRD RELDLRGYKI PVIENLGATL DQFDAIDFSD DATA SEQUENCE NEIRKLDGFP LLRRLKTLLV NNNRICRIGE GLDQALPDLT ELILTNNSLV DATA SEQUENCE ELGDLDPLAS LKSLTYLCIL RNPVTNKKHY RLYVIYKVPQ VRVLDFQKVK DATA SEQUENCE LKERQEAEKM FKGKRGAQLA KDIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.109 176.094 0.025 0.000 1.182 2 V CA 0.000 62.323 62.300 0.039 0.000 1.235 2 V CB 0.000 31.867 31.823 0.074 0.000 1.184 3 K N 1.156 121.559 120.400 0.005 0.000 2.414 3 K HA 0.219 4.539 4.320 0.000 0.000 0.272 3 K C -0.157 176.430 176.600 -0.021 0.000 0.993 3 K CA -0.350 55.932 56.287 -0.009 0.000 0.964 3 K CB 0.943 33.435 32.500 -0.014 0.000 0.925 3 K HN 0.402 nan 8.250 nan 0.000 0.487 4 L N 2.977 124.185 121.223 -0.026 0.000 2.319 4 L HA 0.218 4.558 4.340 0.000 0.000 0.280 4 L C -0.179 176.664 176.870 -0.045 0.000 1.099 4 L CA 0.874 55.691 54.840 -0.038 0.000 0.828 4 L CB 0.931 42.989 42.059 -0.001 0.000 1.150 4 L HN 0.588 nan 8.230 nan 0.000 0.442 5 T N 2.975 117.490 114.554 -0.064 0.000 2.887 5 T HA 0.668 5.018 4.350 0.000 0.000 0.292 5 T C 1.012 175.683 174.700 -0.047 0.000 1.087 5 T CA 0.043 62.115 62.100 -0.047 0.000 1.009 5 T CB 1.605 70.449 68.868 -0.040 0.000 1.203 5 T HN 0.794 nan 8.240 nan 0.000 0.518 6 A N 1.226 124.028 122.820 -0.029 0.000 1.873 6 A HA -0.092 4.228 4.320 0.000 0.000 0.218 6 A C 1.835 179.401 177.584 -0.031 0.000 1.193 6 A CA 2.527 54.551 52.037 -0.021 0.000 0.629 6 A CB -1.020 17.974 19.000 -0.010 0.000 0.826 6 A HN 0.900 nan 8.150 nan 0.000 0.447 7 E N -0.495 119.686 120.200 -0.031 0.000 2.097 7 E HA -0.209 4.141 4.350 0.000 0.000 0.196 7 E C 1.862 178.428 176.600 -0.057 0.000 1.000 7 E CA 1.252 57.633 56.400 -0.032 0.000 0.804 7 E CB -0.410 29.276 29.700 -0.023 0.000 0.740 7 E HN 0.469 nan 8.360 nan 0.000 0.454 8 L N 0.634 121.803 121.223 -0.091 0.000 2.017 8 L HA -0.116 4.224 4.340 0.000 0.000 0.208 8 L C 1.958 178.711 176.870 -0.195 0.000 1.073 8 L CA 1.600 56.337 54.840 -0.171 0.000 0.745 8 L CB -0.553 41.373 42.059 -0.223 0.000 0.894 8 L HN 0.177 nan 8.230 nan 0.000 0.432 9 I N -0.554 119.930 120.570 -0.143 0.000 2.286 9 I HA -0.284 3.886 4.170 0.000 0.000 0.248 9 I C 2.238 178.314 176.117 -0.069 0.000 1.115 9 I CA 1.281 62.508 61.300 -0.122 0.000 1.392 9 I CB -0.280 37.681 38.000 -0.066 0.000 1.065 9 I HN 0.313 nan 8.210 nan 0.000 0.418 10 E N 0.396 120.573 120.200 -0.039 0.000 2.274 10 E HA -0.243 4.107 4.350 0.000 0.000 0.194 10 E C 1.795 178.388 176.600 -0.012 0.000 0.996 10 E CA 0.952 57.346 56.400 -0.010 0.000 0.840 10 E CB 0.036 29.734 29.700 -0.003 0.000 0.772 10 E HN 0.567 nan 8.360 nan 0.000 0.491 11 Q N -0.071 119.711 119.800 -0.030 0.000 2.282 11 Q HA 0.264 4.604 4.340 0.000 0.000 0.206 11 Q C 0.218 176.218 176.000 -0.000 0.000 0.878 11 Q CA 0.128 55.927 55.803 -0.006 0.000 0.944 11 Q CB 0.344 29.085 28.738 0.004 0.000 1.100 11 Q HN 0.055 nan 8.270 nan 0.000 0.509 12 A N 1.181 123.976 122.820 -0.043 0.000 2.425 12 A HA 0.658 4.978 4.320 0.000 0.000 0.249 12 A C 0.316 177.875 177.584 -0.042 0.000 1.084 12 A CA -0.129 51.884 52.037 -0.040 0.000 0.781 12 A CB -0.031 18.878 19.000 -0.153 0.000 1.019 12 A HN 0.583 nan 8.150 nan 0.000 0.490 13 A N 1.631 124.447 122.820 -0.008 0.000 2.567 13 A HA 0.391 4.711 4.320 0.000 0.000 0.240 13 A C 0.367 177.820 177.584 -0.218 0.000 1.053 13 A CA 0.568 52.598 52.037 -0.012 0.000 0.755 13 A CB -0.179 18.890 19.000 0.115 0.000 0.978 13 A HN 0.925 nan 8.150 nan 0.000 0.507 14 Q N 1.689 121.403 119.800 -0.142 0.000 2.330 14 Q HA 0.654 4.994 4.340 0.000 0.000 0.269 14 Q C -1.564 174.394 176.000 -0.070 0.000 1.022 14 Q CA -0.680 55.018 55.803 -0.175 0.000 0.796 14 Q CB 1.233 30.019 28.738 0.081 0.000 1.271 14 Q HN 0.892 nan 8.270 nan 0.000 0.450 15 Y N -1.290 119.069 120.300 0.098 0.000 2.725 15 Y HA 0.557 5.107 4.550 0.000 0.000 0.333 15 Y C -1.164 174.782 175.900 0.077 0.000 1.242 15 Y CA -1.381 56.762 58.100 0.072 0.000 1.059 15 Y CB 0.731 39.213 38.460 0.037 0.000 1.306 15 Y HN 0.344 nan 8.280 nan 0.000 0.454 16 T N 3.098 117.850 114.554 0.329 0.000 2.806 16 T HA 0.385 4.735 4.350 0.000 0.000 0.290 16 T C -0.127 174.692 174.700 0.200 0.000 0.966 16 T CA -0.710 61.515 62.100 0.208 0.000 1.060 16 T CB 0.264 69.202 68.868 0.117 0.000 0.927 16 T HN 0.757 nan 8.240 nan 0.000 0.485 17 N N 1.704 120.508 118.700 0.174 0.000 2.476 17 N HA 0.463 5.203 4.740 0.000 0.000 0.287 17 N C 1.285 176.816 175.510 0.036 0.000 1.262 17 N CA -0.639 52.473 53.050 0.103 0.000 0.980 17 N CB 0.020 38.588 38.487 0.136 0.000 1.163 17 N HN 0.454 nan 8.380 nan 0.000 0.592 18 A N -0.952 121.871 122.820 0.005 0.000 2.125 18 A HA -0.022 4.298 4.320 0.000 0.000 0.219 18 A C 1.383 178.969 177.584 0.004 0.000 1.156 18 A CA 1.609 53.642 52.037 -0.007 0.000 0.671 18 A CB -1.025 17.963 19.000 -0.020 0.000 0.794 18 A HN 0.813 nan 8.150 nan 0.000 0.459 19 V N -5.015 114.909 119.914 0.016 0.000 3.214 19 V HA 0.401 4.521 4.120 0.000 0.000 0.330 19 V C 0.417 176.525 176.094 0.023 0.000 1.403 19 V CA -0.069 62.238 62.300 0.013 0.000 1.143 19 V CB -1.222 30.604 31.823 0.004 0.000 1.098 19 V HN 0.497 nan 8.190 nan 0.000 0.463 20 R N 0.297 120.816 120.500 0.032 0.000 3.332 20 R HA -0.123 4.217 4.340 0.000 0.000 0.263 20 R C -0.824 175.505 176.300 0.049 0.000 1.053 20 R CA 1.085 57.208 56.100 0.039 0.000 0.705 20 R CB -1.930 28.386 30.300 0.027 0.000 1.166 20 R HN 0.665 nan 8.270 nan 0.000 0.427 21 D N -0.154 120.287 120.400 0.069 0.000 2.490 21 D HA 0.326 4.966 4.640 0.000 0.000 0.232 21 D C -0.144 176.225 176.300 0.114 0.000 1.053 21 D CA -0.750 53.297 54.000 0.079 0.000 0.914 21 D CB 1.030 41.875 40.800 0.075 0.000 1.431 21 D HN -0.077 nan 8.370 nan 0.000 0.483 22 R N 1.395 121.969 120.500 0.123 0.000 2.234 22 R HA 0.297 4.637 4.340 0.000 0.000 0.324 22 R C -0.092 176.361 176.300 0.254 0.000 1.054 22 R CA -0.166 56.042 56.100 0.180 0.000 0.912 22 R CB 0.656 31.033 30.300 0.129 0.000 1.030 22 R HN 0.517 nan 8.270 nan 0.000 0.455 23 E N 2.749 123.054 120.200 0.175 0.000 2.238 23 E HA 0.282 4.632 4.350 0.000 0.000 0.267 23 E C -1.294 175.017 176.600 -0.482 0.000 0.887 23 E CA -0.962 55.406 56.400 -0.053 0.000 0.769 23 E CB 1.510 31.230 29.700 0.033 0.000 1.187 23 E HN 0.191 nan 8.360 nan 0.000 0.416 24 L N 3.976 124.717 121.223 -0.803 0.000 2.282 24 L HA 0.373 4.713 4.340 0.000 0.000 0.288 24 L C -0.867 175.618 176.870 -0.641 0.000 1.033 24 L CA -0.310 53.910 54.840 -1.032 0.000 0.807 24 L CB 1.419 42.648 42.059 -1.383 0.000 1.209 24 L HN 0.471 nan 8.230 nan 0.000 0.423 25 D N 5.168 125.252 120.400 -0.527 0.000 2.365 25 D HA 0.195 4.835 4.640 0.000 0.000 0.237 25 D C 0.052 176.281 176.300 -0.118 0.000 1.190 25 D CA 0.176 54.033 54.000 -0.238 0.000 0.867 25 D CB 0.661 41.411 40.800 -0.083 0.000 1.050 25 D HN 0.673 nan 8.370 nan 0.000 0.491 26 L N 3.870 125.021 121.223 -0.120 0.000 3.066 26 L HA 0.267 4.607 4.340 0.000 0.000 0.265 26 L C 1.201 178.238 176.870 0.280 0.000 1.232 26 L CA -0.428 54.423 54.840 0.017 0.000 1.031 26 L CB 0.210 42.088 42.059 -0.302 0.000 1.379 26 L HN 0.081 nan 8.230 nan 0.000 0.563 27 R N 0.318 120.927 120.500 0.182 0.000 2.738 27 R HA 0.200 4.540 4.340 0.000 0.000 0.268 27 R C 1.172 177.451 176.300 -0.034 0.000 1.062 27 R CA 0.584 56.744 56.100 0.101 0.000 1.158 27 R CB 0.199 30.519 30.300 0.033 0.000 1.046 27 R HN 0.285 nan 8.270 nan 0.000 0.493 28 G N 1.254 110.031 108.800 -0.038 0.000 2.402 28 G HA2 -0.289 3.671 3.960 0.000 0.000 0.300 28 G HA3 -0.289 3.671 3.960 0.000 0.000 0.300 28 G C 0.059 174.839 174.900 -0.199 0.000 0.987 28 G CA 0.761 45.790 45.100 -0.118 0.000 0.881 28 G HN 0.693 nan 8.290 nan 0.000 0.512 29 Y N -0.582 119.737 120.300 0.033 0.000 2.493 29 Y HA 0.307 4.857 4.550 -0.000 0.000 0.275 29 Y C 1.544 177.459 175.900 0.026 0.000 1.183 29 Y CA 0.074 58.189 58.100 0.026 0.000 1.258 29 Y CB 0.371 38.848 38.460 0.028 0.000 1.108 29 Y HN 0.369 nan 8.280 nan 0.000 0.521 30 K N 0.352 120.830 120.400 0.130 0.000 3.035 30 K HA -0.233 4.087 4.320 0.000 0.000 0.262 30 K C -0.527 176.125 176.600 0.086 0.000 1.024 30 K CA 0.412 56.750 56.287 0.085 0.000 0.748 30 K CB -1.903 30.631 32.500 0.056 0.000 1.247 30 K HN 0.359 nan 8.250 nan 0.000 0.482 31 I N 1.535 122.172 120.570 0.112 0.000 2.533 31 I HA -0.002 4.168 4.170 0.000 0.000 0.284 31 I C -0.597 175.530 176.117 0.018 0.000 1.109 31 I CA -1.546 59.796 61.300 0.070 0.000 1.412 31 I CB 0.662 38.723 38.000 0.101 0.000 1.396 31 I HN 0.031 nan 8.210 nan 0.000 0.543 32 P HA 0.057 nan 4.420 nan 0.000 0.221 32 P C 0.132 177.396 177.300 -0.060 0.000 1.152 32 P CA 0.671 63.755 63.100 -0.026 0.000 0.851 32 P CB 0.875 32.566 31.700 -0.016 0.000 0.833 33 V N 1.373 121.242 119.914 -0.075 0.000 2.588 33 V HA 0.309 4.429 4.120 0.000 0.000 0.304 33 V C 0.258 176.256 176.094 -0.160 0.000 1.042 33 V CA -0.920 61.312 62.300 -0.113 0.000 0.877 33 V CB 2.371 34.145 31.823 -0.082 0.000 0.996 33 V HN -0.133 nan 8.190 nan 0.000 0.425 34 I N 5.676 126.088 120.570 -0.262 0.000 2.452 34 I HA 0.381 4.551 4.170 0.000 0.000 0.287 34 I C 0.385 176.343 176.117 -0.265 0.000 1.079 34 I CA 0.582 61.664 61.300 -0.364 0.000 1.387 34 I CB 0.240 37.833 38.000 -0.679 0.000 1.404 34 I HN 0.861 nan 8.210 nan 0.000 0.522 35 E N 4.986 125.088 120.200 -0.164 0.000 2.429 35 E HA 0.337 4.687 4.350 0.000 0.000 0.280 35 E C -0.666 175.903 176.600 -0.052 0.000 1.068 35 E CA -1.013 55.324 56.400 -0.106 0.000 0.837 35 E CB 0.727 30.380 29.700 -0.078 0.000 1.357 35 E HN 0.404 nan 8.360 nan 0.000 0.455 36 N N 0.192 118.873 118.700 -0.031 0.000 2.708 36 N HA -0.190 4.550 4.740 0.000 0.000 0.249 36 N C 0.516 176.034 175.510 0.013 0.000 1.097 36 N CA 0.936 53.981 53.050 -0.008 0.000 0.710 36 N CB -1.159 37.319 38.487 -0.015 0.000 1.032 36 N HN 0.585 nan 8.380 nan 0.000 0.551 37 L N -0.839 120.403 121.223 0.032 0.000 2.478 37 L HA -0.011 4.329 4.340 0.000 0.000 0.223 37 L C 2.501 179.421 176.870 0.084 0.000 1.140 37 L CA 1.034 55.922 54.840 0.079 0.000 0.842 37 L CB -0.326 41.819 42.059 0.143 0.000 0.953 37 L HN 0.346 nan 8.230 nan 0.000 0.452 38 G N 0.479 109.316 108.800 0.062 0.000 2.505 38 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 38 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 38 G C 1.656 176.586 174.900 0.050 0.000 1.145 38 G CA 0.838 45.971 45.100 0.054 0.000 0.761 38 G HN 0.485 nan 8.290 nan 0.000 0.571 39 A N 0.471 123.317 122.820 0.042 0.000 2.259 39 A HA 0.075 4.395 4.320 0.000 0.000 0.212 39 A C 2.450 180.075 177.584 0.068 0.000 1.178 39 A CA 2.272 54.333 52.037 0.039 0.000 0.734 39 A CB -0.730 18.283 19.000 0.022 0.000 0.774 39 A HN 0.580 nan 8.150 nan 0.000 0.481 40 T N -3.726 110.893 114.554 0.108 0.000 3.067 40 T HA 0.234 4.584 4.350 0.000 0.000 0.257 40 T C 0.881 175.642 174.700 0.101 0.000 1.105 40 T CA 0.542 62.766 62.100 0.206 0.000 1.104 40 T CB -0.575 68.467 68.868 0.290 0.000 0.925 40 T HN 0.649 nan 8.240 nan 0.000 0.498 41 L N 1.026 122.283 121.223 0.055 0.000 4.179 41 L HA -0.242 4.098 4.340 0.000 0.000 0.418 41 L C 0.446 177.312 176.870 -0.006 0.000 1.168 41 L CA 0.840 55.687 54.840 0.011 0.000 0.972 41 L CB -2.106 39.941 42.059 -0.021 0.000 2.005 41 L HN 0.471 nan 8.230 nan 0.000 0.935 42 D N -0.146 120.270 120.400 0.027 0.000 2.907 42 D HA -0.195 4.445 4.640 0.000 0.000 0.226 42 D C 0.882 177.149 176.300 -0.054 0.000 1.141 42 D CA 1.609 55.622 54.000 0.022 0.000 0.779 42 D CB -0.541 40.267 40.800 0.014 0.000 1.095 42 D HN 0.712 nan 8.370 nan 0.000 0.430 43 Q N -0.908 118.786 119.800 -0.177 0.000 2.220 43 Q HA 0.203 4.543 4.340 0.000 0.000 0.205 43 Q C -0.108 175.527 176.000 -0.608 0.000 0.865 43 Q CA 0.209 55.762 55.803 -0.418 0.000 0.960 43 Q CB 0.484 28.857 28.738 -0.609 0.000 1.097 43 Q HN 0.262 nan 8.270 nan 0.000 0.493 44 F N -0.549 119.392 119.950 -0.015 0.000 2.546 44 F HA 0.269 4.796 4.527 0.000 0.000 0.320 44 F C 0.914 176.709 175.800 -0.008 0.000 1.076 44 F CA -1.103 56.884 58.000 -0.022 0.000 0.928 44 F CB 1.542 40.516 39.000 -0.044 0.000 1.189 44 F HN -0.176 nan 8.300 nan 0.000 0.465 45 D N 0.976 121.497 120.400 0.202 0.000 2.277 45 D HA 0.256 4.896 4.640 0.000 0.000 0.209 45 D C 0.144 176.506 176.300 0.103 0.000 0.970 45 D CA 0.765 54.835 54.000 0.117 0.000 0.874 45 D CB 0.635 41.490 40.800 0.092 0.000 0.982 45 D HN 0.409 nan 8.370 nan 0.000 0.504 46 A N 0.467 123.352 122.820 0.108 0.000 2.486 46 A HA 0.653 4.973 4.320 0.000 0.000 0.300 46 A C -1.138 176.424 177.584 -0.035 0.000 1.048 46 A CA -0.544 51.524 52.037 0.052 0.000 0.696 46 A CB 1.470 20.504 19.000 0.056 0.000 1.278 46 A HN 0.004 nan 8.150 nan 0.000 0.405 47 I N 1.632 122.165 120.570 -0.062 0.000 2.465 47 I HA 0.323 4.493 4.170 0.000 0.000 0.291 47 I C -1.073 174.928 176.117 -0.193 0.000 1.014 47 I CA -0.548 60.602 61.300 -0.249 0.000 1.093 47 I CB 2.137 39.939 38.000 -0.331 0.000 1.267 47 I HN 0.616 nan 8.210 nan 0.000 0.431 48 D N 5.721 125.972 120.400 -0.249 0.000 2.373 48 D HA 0.280 4.920 4.640 0.000 0.000 0.227 48 D C -0.399 175.836 176.300 -0.108 0.000 1.091 48 D CA -0.159 53.792 54.000 -0.081 0.000 0.840 48 D CB 0.796 41.593 40.800 -0.005 0.000 1.060 48 D HN 0.253 nan 8.370 nan 0.000 0.502 49 F N 1.401 121.382 119.950 0.052 0.000 2.708 49 F HA 0.217 4.744 4.527 0.000 0.000 0.300 49 F C 1.103 176.939 175.800 0.060 0.000 1.118 49 F CA -0.406 57.629 58.000 0.058 0.000 1.307 49 F CB 0.113 39.150 39.000 0.061 0.000 0.986 49 F HN 0.099 nan 8.300 nan 0.000 0.522 50 S N 0.041 115.863 115.700 0.202 0.000 2.572 50 S HA -0.027 4.443 4.470 0.000 0.000 0.267 50 S C 0.050 174.723 174.600 0.120 0.000 1.361 50 S CA -0.208 58.076 58.200 0.140 0.000 1.009 50 S CB 0.098 63.358 63.200 0.100 0.000 0.888 50 S HN 0.335 nan 8.310 nan 0.000 0.553 51 D N 1.624 122.074 120.400 0.085 0.000 2.803 51 D HA -0.145 4.495 4.640 0.000 0.000 0.233 51 D C -0.118 176.225 176.300 0.073 0.000 1.182 51 D CA 0.862 54.898 54.000 0.060 0.000 0.726 51 D CB -1.219 39.601 40.800 0.032 0.000 0.987 51 D HN 0.459 nan 8.370 nan 0.000 0.412 52 N N -0.127 118.622 118.700 0.082 0.000 3.439 52 N HA 0.310 5.050 4.740 0.000 0.000 0.343 52 N C 0.070 175.607 175.510 0.045 0.000 1.597 52 N CA -0.553 52.549 53.050 0.085 0.000 0.733 52 N CB 1.023 39.588 38.487 0.131 0.000 1.973 52 N HN -0.018 nan 8.380 nan 0.000 0.646 53 E N 0.543 120.760 120.200 0.028 0.000 2.887 53 E HA 0.346 4.696 4.350 0.000 0.000 0.206 53 E C -0.513 176.077 176.600 -0.017 0.000 0.983 53 E CA -0.147 56.257 56.400 0.007 0.000 1.141 53 E CB 0.404 30.110 29.700 0.009 0.000 1.061 53 E HN 0.392 nan 8.360 nan 0.000 0.468 54 I N 1.393 121.940 120.570 -0.039 0.000 2.668 54 I HA -0.036 4.134 4.170 0.000 0.000 0.285 54 I C 1.484 177.565 176.117 -0.060 0.000 1.168 54 I CA 0.578 61.828 61.300 -0.085 0.000 1.424 54 I CB 0.561 38.461 38.000 -0.167 0.000 1.377 54 I HN 0.098 nan 8.210 nan 0.000 0.560 55 R N 3.975 124.441 120.500 -0.057 0.000 2.206 55 R HA 0.172 4.512 4.340 0.000 0.000 0.198 55 R C 0.410 176.688 176.300 -0.037 0.000 0.986 55 R CA 0.410 56.487 56.100 -0.039 0.000 1.029 55 R CB 0.318 30.598 30.300 -0.034 0.000 0.966 55 R HN 0.462 nan 8.270 nan 0.000 0.487 56 K N 0.976 121.342 120.400 -0.056 0.000 2.507 56 K HA 0.204 4.524 4.320 0.000 0.000 0.251 56 K C -1.524 175.042 176.600 -0.056 0.000 0.943 56 K CA -0.695 55.567 56.287 -0.042 0.000 0.794 56 K CB 1.630 34.107 32.500 -0.039 0.000 1.188 56 K HN -0.149 nan 8.250 nan 0.000 0.428 57 L N 4.485 125.710 121.223 0.002 0.000 2.387 57 L HA 0.297 4.637 4.340 0.000 0.000 0.267 57 L C -0.951 176.010 176.870 0.151 0.000 1.197 57 L CA 0.796 55.686 54.840 0.083 0.000 1.070 57 L CB -0.353 41.776 42.059 0.117 0.000 1.349 57 L HN 0.703 nan 8.230 nan 0.000 0.422 58 D N 1.237 121.677 120.400 0.067 0.000 2.779 58 D HA 0.565 5.205 4.640 0.000 0.000 0.331 58 D C 0.544 176.755 176.300 -0.147 0.000 1.331 58 D CA 0.397 54.441 54.000 0.073 0.000 0.866 58 D CB 1.326 42.133 40.800 0.011 0.000 1.409 58 D HN 0.293 nan 8.370 nan 0.000 0.486 59 G N -0.355 108.400 108.800 -0.075 0.000 2.143 59 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 59 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 59 G C -0.053 174.731 174.900 -0.193 0.000 0.991 59 G CA 0.417 45.424 45.100 -0.155 0.000 0.689 59 G HN 0.219 nan 8.290 nan 0.000 0.522 60 F N 1.544 121.499 119.950 0.008 0.000 2.375 60 F HA 0.575 5.102 4.527 0.000 0.000 0.333 60 F C -0.465 175.352 175.800 0.027 0.000 1.104 60 F CA -1.771 56.247 58.000 0.030 0.000 1.149 60 F CB 0.910 39.932 39.000 0.037 0.000 1.190 60 F HN -0.028 nan 8.300 nan 0.000 0.533 61 P HA 0.260 nan 4.420 nan 0.000 0.306 61 P C -1.211 176.169 177.300 0.132 0.000 1.309 61 P CA -0.618 62.562 63.100 0.133 0.000 0.759 61 P CB 0.743 32.505 31.700 0.104 0.000 1.314 62 L N 0.247 121.520 121.223 0.083 0.000 2.369 62 L HA 0.283 4.623 4.340 0.000 0.000 0.279 62 L C -0.934 175.973 176.870 0.063 0.000 1.108 62 L CA 0.475 55.352 54.840 0.061 0.000 0.852 62 L CB -1.072 41.010 42.059 0.038 0.000 1.169 62 L HN 0.115 nan 8.230 nan 0.000 0.452 63 L N 6.676 127.932 121.223 0.056 0.000 2.401 63 L HA 0.476 4.816 4.340 0.000 0.000 0.263 63 L C 0.996 177.882 176.870 0.026 0.000 1.004 63 L CA -0.335 54.539 54.840 0.057 0.000 0.881 63 L CB 1.172 43.287 42.059 0.094 0.000 1.219 63 L HN 0.654 nan 8.230 nan 0.000 0.441 64 R N 0.704 121.216 120.500 0.019 0.000 2.189 64 R HA -0.008 4.332 4.340 0.000 0.000 0.218 64 R C 1.895 178.200 176.300 0.009 0.000 1.074 64 R CA 0.707 56.812 56.100 0.008 0.000 0.991 64 R CB 0.125 30.428 30.300 0.005 0.000 0.883 64 R HN 0.462 nan 8.270 nan 0.000 0.457 65 R N 0.645 121.156 120.500 0.018 0.000 2.265 65 R HA 0.085 4.425 4.340 0.000 0.000 0.194 65 R C 0.046 176.369 176.300 0.038 0.000 0.931 65 R CA -0.137 55.976 56.100 0.021 0.000 1.032 65 R CB 0.242 30.550 30.300 0.013 0.000 0.980 65 R HN -0.014 nan 8.270 nan 0.000 0.497 66 L N 2.161 123.410 121.223 0.043 0.000 2.500 66 L HA 0.028 4.368 4.340 0.000 0.000 0.272 66 L C 0.228 177.112 176.870 0.023 0.000 1.149 66 L CA 0.957 55.826 54.840 0.048 0.000 0.897 66 L CB 0.778 42.860 42.059 0.039 0.000 1.178 66 L HN 0.031 nan 8.230 nan 0.000 0.473 67 K N 1.752 122.175 120.400 0.038 0.000 2.436 67 K HA 0.237 4.557 4.320 0.000 0.000 0.198 67 K C -0.120 176.508 176.600 0.047 0.000 1.174 67 K CA 0.142 56.450 56.287 0.036 0.000 0.951 67 K CB 0.755 33.283 32.500 0.046 0.000 1.040 67 K HN 0.554 nan 8.250 nan 0.000 0.536 68 T N 1.473 116.060 114.554 0.055 0.000 2.824 68 T HA 0.469 4.819 4.350 0.000 0.000 0.282 68 T C -1.008 173.736 174.700 0.073 0.000 0.993 68 T CA -0.515 61.623 62.100 0.064 0.000 0.967 68 T CB 1.516 70.422 68.868 0.063 0.000 0.960 68 T HN -0.025 nan 8.240 nan 0.000 0.441 69 L N 4.085 125.361 121.223 0.087 0.000 2.343 69 L HA 0.518 4.858 4.340 0.000 0.000 0.278 69 L C -0.857 176.100 176.870 0.145 0.000 0.996 69 L CA -0.770 54.153 54.840 0.138 0.000 0.831 69 L CB 1.340 43.487 42.059 0.146 0.000 1.232 69 L HN 0.430 nan 8.230 nan 0.000 0.413 70 L N 5.300 126.619 121.223 0.160 0.000 2.264 70 L HA 0.336 4.676 4.340 0.000 0.000 0.287 70 L C 0.202 177.192 176.870 0.201 0.000 1.039 70 L CA -0.347 54.581 54.840 0.147 0.000 0.829 70 L CB 1.543 43.670 42.059 0.114 0.000 1.211 70 L HN 0.395 nan 8.230 nan 0.000 0.427 71 V N 1.567 121.585 119.914 0.172 0.000 2.940 71 V HA 0.113 4.234 4.120 0.000 0.000 0.366 71 V C 0.719 176.885 176.094 0.120 0.000 1.353 71 V CA -0.593 61.808 62.300 0.169 0.000 1.232 71 V CB -0.441 31.461 31.823 0.131 0.000 1.278 71 V HN 0.708 nan 8.190 nan 0.000 0.546 72 N N 2.558 121.327 118.700 0.116 0.000 2.305 72 N HA -0.049 4.691 4.740 0.000 0.000 0.232 72 N C 0.320 175.877 175.510 0.078 0.000 1.274 72 N CA 0.533 53.639 53.050 0.093 0.000 0.870 72 N CB 0.070 38.611 38.487 0.090 0.000 1.105 72 N HN 0.424 nan 8.380 nan 0.000 0.436 73 N N 1.154 119.891 118.700 0.061 0.000 2.691 73 N HA -0.220 4.520 4.740 0.000 0.000 0.277 73 N C -0.519 175.017 175.510 0.044 0.000 1.029 73 N CA 0.815 53.892 53.050 0.046 0.000 0.798 73 N CB -0.913 37.599 38.487 0.041 0.000 0.922 73 N HN 0.573 nan 8.380 nan 0.000 0.562 74 N N 0.339 119.061 118.700 0.037 0.000 3.427 74 N HA 0.392 5.132 4.740 0.000 0.000 0.364 74 N C 0.087 175.604 175.510 0.012 0.000 1.538 74 N CA -0.623 52.442 53.050 0.025 0.000 0.662 74 N CB 1.119 39.617 38.487 0.018 0.000 1.881 74 N HN 0.115 nan 8.380 nan 0.000 0.634 75 R N 0.851 121.351 120.500 0.000 0.000 2.688 75 R HA 0.368 4.708 4.340 0.000 0.000 0.396 75 R C -0.658 175.638 176.300 -0.007 0.000 1.081 75 R CA -0.334 55.765 56.100 -0.003 0.000 1.093 75 R CB 0.283 30.580 30.300 -0.006 0.000 1.338 75 R HN 0.411 nan 8.270 nan 0.000 0.613 76 I N 0.922 121.490 120.570 -0.004 0.000 2.680 76 I HA -0.157 4.013 4.170 0.000 0.000 0.286 76 I C 1.358 177.476 176.117 0.002 0.000 1.144 76 I CA 0.438 61.737 61.300 -0.003 0.000 1.370 76 I CB 0.264 38.268 38.000 0.007 0.000 1.420 76 I HN 0.445 nan 8.210 nan 0.000 0.540 77 C N 6.563 125.862 119.300 -0.001 0.000 3.065 77 C HA 0.294 4.754 4.460 0.000 0.000 0.285 77 C C 1.271 176.265 174.990 0.006 0.000 1.257 77 C CA 0.027 59.045 59.018 0.001 0.000 1.691 77 C CB -0.204 27.534 27.740 -0.003 0.000 2.089 77 C HN 0.772 nan 8.230 nan 0.000 0.630 78 R N 0.057 120.561 120.500 0.007 0.000 2.698 78 R HA 0.624 4.964 4.340 0.000 0.000 0.275 78 R C -1.656 174.656 176.300 0.020 0.000 1.001 78 R CA -0.426 55.682 56.100 0.013 0.000 0.896 78 R CB 1.307 31.612 30.300 0.008 0.000 1.218 78 R HN 0.197 nan 8.270 nan 0.000 0.462 79 I N 2.297 122.884 120.570 0.029 0.000 2.362 79 I HA 0.334 4.504 4.170 0.000 0.000 0.289 79 I C 0.911 177.051 176.117 0.039 0.000 0.994 79 I CA -0.707 60.617 61.300 0.039 0.000 1.158 79 I CB 1.940 39.964 38.000 0.040 0.000 1.315 79 I HN 0.731 nan 8.210 nan 0.000 0.451 80 G N 4.323 113.155 108.800 0.053 0.000 2.562 80 G HA2 -0.017 3.943 3.960 0.000 0.000 0.233 80 G HA3 -0.017 3.943 3.960 0.000 0.000 0.233 80 G C 0.684 175.608 174.900 0.039 0.000 1.266 80 G CA -0.195 44.937 45.100 0.052 0.000 0.852 80 G HN 0.689 nan 8.290 nan 0.000 0.581 81 E N 1.385 121.604 120.200 0.031 0.000 2.170 81 E HA -0.031 4.320 4.350 0.000 0.000 0.191 81 E C 2.148 178.759 176.600 0.018 0.000 0.981 81 E CA 0.974 57.387 56.400 0.021 0.000 0.830 81 E CB 0.173 29.883 29.700 0.016 0.000 0.775 81 E HN 0.523 nan 8.360 nan 0.000 0.470 82 G N 0.640 109.456 108.800 0.026 0.000 3.820 82 G HA2 0.201 4.161 3.960 0.000 0.000 0.293 82 G HA3 0.201 4.161 3.960 0.000 0.000 0.293 82 G C 1.203 176.114 174.900 0.019 0.000 1.152 82 G CA -0.339 44.772 45.100 0.019 0.000 0.921 82 G HN 0.068 nan 8.290 nan 0.000 0.544 83 L N 0.713 121.946 121.223 0.015 0.000 2.051 83 L HA -0.190 4.150 4.340 0.000 0.000 0.214 83 L C 2.940 179.786 176.870 -0.040 0.000 1.076 83 L CA 1.875 56.708 54.840 -0.010 0.000 0.758 83 L CB -0.124 41.915 42.059 -0.032 0.000 0.890 83 L HN 0.430 nan 8.230 nan 0.000 0.433 84 D N -0.190 120.191 120.400 -0.033 0.000 2.144 84 D HA -0.244 4.396 4.640 0.000 0.000 0.199 84 D C 2.057 178.342 176.300 -0.025 0.000 0.984 84 D CA 1.767 55.745 54.000 -0.036 0.000 0.834 84 D CB -0.195 40.586 40.800 -0.032 0.000 0.955 84 D HN 0.420 nan 8.370 nan 0.000 0.465 85 Q N 0.484 120.278 119.800 -0.011 0.000 2.291 85 Q HA 0.245 4.585 4.340 0.000 0.000 0.205 85 Q C 2.232 178.236 176.000 0.007 0.000 0.970 85 Q CA 1.958 57.761 55.803 -0.000 0.000 0.876 85 Q CB -0.616 28.126 28.738 0.008 0.000 0.935 85 Q HN 0.633 nan 8.270 nan 0.000 0.455 86 A N -0.977 121.846 122.820 0.006 0.000 2.108 86 A HA 0.519 4.839 4.320 0.000 0.000 0.206 86 A C 0.922 178.491 177.584 -0.025 0.000 1.212 86 A CA 0.386 52.435 52.037 0.020 0.000 0.843 86 A CB 0.660 19.709 19.000 0.081 0.000 0.902 86 A HN 0.482 nan 8.150 nan 0.000 0.477 87 L N 0.657 121.835 121.223 -0.075 0.000 2.529 87 L HA 0.296 4.636 4.340 0.000 0.000 0.246 87 L C -2.034 174.792 176.870 -0.073 0.000 1.394 87 L CA -1.480 53.295 54.840 -0.109 0.000 0.906 87 L CB 1.500 43.418 42.059 -0.236 0.000 1.170 87 L HN 0.053 nan 8.230 nan 0.000 0.501 88 P HA -0.155 nan 4.420 nan 0.000 0.218 88 P C 0.557 177.839 177.300 -0.031 0.000 1.148 88 P CA 1.204 64.284 63.100 -0.033 0.000 0.822 88 P CB 0.546 32.234 31.700 -0.020 0.000 0.784 89 D N -1.082 119.302 120.400 -0.027 0.000 2.462 89 D HA 0.096 4.736 4.640 0.000 0.000 0.221 89 D C 0.163 176.453 176.300 -0.016 0.000 1.173 89 D CA -0.688 53.302 54.000 -0.017 0.000 0.831 89 D CB -0.504 40.293 40.800 -0.005 0.000 1.001 89 D HN -0.064 nan 8.370 nan 0.000 0.499 90 L N 0.988 122.189 121.223 -0.037 0.000 2.628 90 L HA 0.021 4.362 4.340 0.000 0.000 0.274 90 L C 1.032 177.898 176.870 -0.006 0.000 1.209 90 L CA 1.200 56.019 54.840 -0.035 0.000 0.930 90 L CB 0.575 42.590 42.059 -0.073 0.000 1.183 90 L HN -0.116 nan 8.230 nan 0.000 0.492 91 T N 3.093 117.666 114.554 0.032 0.000 2.955 91 T HA 0.161 4.511 4.350 0.000 0.000 0.251 91 T C 0.121 174.906 174.700 0.142 0.000 1.002 91 T CA 0.067 62.207 62.100 0.066 0.000 0.970 91 T CB 0.172 69.103 68.868 0.104 0.000 1.091 91 T HN 0.624 nan 8.240 nan 0.000 0.495 92 E N 1.054 121.335 120.200 0.135 0.000 2.260 92 E HA 0.524 4.874 4.350 0.000 0.000 0.266 92 E C -2.049 174.604 176.600 0.088 0.000 0.887 92 E CA -0.723 55.774 56.400 0.160 0.000 0.777 92 E CB 1.330 31.115 29.700 0.142 0.000 1.205 92 E HN -0.018 nan 8.360 nan 0.000 0.414 93 L N 6.447 127.713 121.223 0.071 0.000 2.404 93 L HA 0.468 4.808 4.340 0.000 0.000 0.272 93 L C -1.764 175.134 176.870 0.046 0.000 0.980 93 L CA -0.664 54.208 54.840 0.053 0.000 0.836 93 L CB 1.429 43.507 42.059 0.031 0.000 1.238 93 L HN 0.537 nan 8.230 nan 0.000 0.408 94 I N 7.136 127.746 120.570 0.066 0.000 2.328 94 I HA 0.262 4.432 4.170 0.000 0.000 0.287 94 I C 0.259 176.421 176.117 0.075 0.000 1.012 94 I CA -0.075 61.263 61.300 0.063 0.000 1.195 94 I CB 1.446 39.507 38.000 0.102 0.000 1.350 94 I HN 0.652 nan 8.210 nan 0.000 0.464 95 L N 4.879 126.137 121.223 0.059 0.000 2.965 95 L HA 0.160 4.500 4.340 0.000 0.000 0.254 95 L C 0.650 177.555 176.870 0.058 0.000 1.220 95 L CA -0.003 54.874 54.840 0.061 0.000 1.023 95 L CB 0.222 42.312 42.059 0.052 0.000 1.355 95 L HN 0.535 nan 8.230 nan 0.000 0.545 96 T N 0.722 115.319 114.554 0.072 0.000 2.923 96 T HA -0.109 4.241 4.350 0.000 0.000 0.304 96 T C 0.797 175.532 174.700 0.057 0.000 1.044 96 T CA 0.380 62.525 62.100 0.076 0.000 1.141 96 T CB 0.030 68.965 68.868 0.112 0.000 1.023 96 T HN 0.434 nan 8.240 nan 0.000 0.533 97 N N 2.537 121.262 118.700 0.041 0.000 2.681 97 N HA -0.184 4.556 4.740 0.000 0.000 0.259 97 N C -0.530 174.995 175.510 0.024 0.000 1.066 97 N CA 0.528 53.595 53.050 0.028 0.000 0.717 97 N CB -1.032 37.475 38.487 0.033 0.000 0.885 97 N HN 0.713 nan 8.380 nan 0.000 0.547 98 N N -1.267 117.443 118.700 0.017 0.000 3.201 98 N HA 0.386 5.126 4.740 0.000 0.000 0.344 98 N C -0.449 175.063 175.510 0.003 0.000 1.465 98 N CA -0.482 52.576 53.050 0.014 0.000 0.731 98 N CB 0.891 39.391 38.487 0.021 0.000 1.677 98 N HN 0.094 nan 8.380 nan 0.000 0.631 99 S N 0.500 116.201 115.700 0.002 0.000 2.561 99 S HA 0.340 4.810 4.470 0.000 0.000 0.245 99 S C 0.212 174.810 174.600 -0.003 0.000 1.001 99 S CA -0.336 57.862 58.200 -0.004 0.000 1.002 99 S CB -0.384 62.814 63.200 -0.003 0.000 0.805 99 S HN 0.255 nan 8.310 nan 0.000 0.458 100 L N 2.472 123.695 121.223 -0.001 0.000 2.433 100 L HA 0.167 4.507 4.340 0.000 0.000 0.275 100 L C 1.350 178.215 176.870 -0.009 0.000 1.128 100 L CA -0.315 54.527 54.840 0.004 0.000 0.875 100 L CB 0.745 42.817 42.059 0.021 0.000 1.171 100 L HN 0.216 nan 8.230 nan 0.000 0.463 101 V N -0.652 119.257 119.914 -0.008 0.000 3.621 101 V HA 0.274 4.394 4.120 0.000 0.000 0.263 101 V C 0.624 176.705 176.094 -0.021 0.000 1.272 101 V CA 0.093 62.383 62.300 -0.018 0.000 1.080 101 V CB 0.041 31.855 31.823 -0.016 0.000 0.816 101 V HN 0.725 nan 8.190 nan 0.000 0.451 102 E N 0.212 120.402 120.200 -0.016 0.000 2.222 102 E HA 0.505 4.855 4.350 0.000 0.000 0.267 102 E C 0.291 176.865 176.600 -0.043 0.000 0.884 102 E CA -0.544 55.837 56.400 -0.031 0.000 0.764 102 E CB 2.533 32.218 29.700 -0.024 0.000 1.169 102 E HN 0.107 nan 8.360 nan 0.000 0.413 103 L N 1.615 122.768 121.223 -0.116 0.000 2.051 103 L HA -0.211 4.129 4.340 0.000 0.000 0.214 103 L C 2.166 178.945 176.870 -0.151 0.000 1.076 103 L CA 1.773 56.462 54.840 -0.253 0.000 0.758 103 L CB -0.488 41.164 42.059 -0.677 0.000 0.890 103 L HN 0.798 nan 8.230 nan 0.000 0.433 104 G N -0.926 107.822 108.800 -0.088 0.000 2.470 104 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 104 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 104 G C 1.129 176.066 174.900 0.062 0.000 1.121 104 G CA 0.649 45.772 45.100 0.038 0.000 0.766 104 G HN 0.326 nan 8.290 nan 0.000 0.553 105 D N 0.319 120.743 120.400 0.039 0.000 2.269 105 D HA 0.004 4.644 4.640 0.000 0.000 0.208 105 D C 2.410 178.748 176.300 0.063 0.000 0.963 105 D CA 0.294 54.320 54.000 0.042 0.000 0.864 105 D CB 0.057 40.874 40.800 0.027 0.000 0.936 105 D HN 0.336 nan 8.370 nan 0.000 0.505 106 L N 0.466 121.747 121.223 0.097 0.000 2.599 106 L HA -0.011 4.329 4.340 0.000 0.000 0.230 106 L C 1.562 178.495 176.870 0.105 0.000 1.141 106 L CA 0.172 55.081 54.840 0.115 0.000 0.877 106 L CB -0.095 42.065 42.059 0.168 0.000 1.009 106 L HN -0.200 nan 8.230 nan 0.000 0.447 107 D N 1.296 121.761 120.400 0.109 0.000 2.116 107 D HA -0.140 4.500 4.640 0.000 0.000 0.193 107 D C -0.411 175.902 176.300 0.021 0.000 0.998 107 D CA 1.408 55.448 54.000 0.068 0.000 0.836 107 D CB -1.273 39.572 40.800 0.075 0.000 0.951 107 D HN 0.275 nan 8.370 nan 0.000 0.449 108 P HA -0.048 nan 4.420 nan 0.000 0.228 108 P C 1.414 178.711 177.300 -0.005 0.000 1.151 108 P CA 0.565 63.670 63.100 0.008 0.000 0.770 108 P CB -0.147 31.563 31.700 0.018 0.000 0.786 109 L N -1.450 119.771 121.223 -0.004 0.000 2.465 109 L HA -0.025 4.315 4.340 0.000 0.000 0.224 109 L C 2.306 179.149 176.870 -0.044 0.000 1.145 109 L CA 0.672 55.500 54.840 -0.019 0.000 0.834 109 L CB -0.861 41.193 42.059 -0.009 0.000 0.944 109 L HN -0.022 nan 8.230 nan 0.000 0.451 110 A N 0.053 122.841 122.820 -0.054 0.000 1.969 110 A HA -0.202 4.118 4.320 0.000 0.000 0.218 110 A C 2.533 180.074 177.584 -0.071 0.000 1.169 110 A CA 1.799 53.788 52.037 -0.081 0.000 0.635 110 A CB -0.442 18.501 19.000 -0.094 0.000 0.810 110 A HN 0.457 nan 8.150 nan 0.000 0.445 111 S N -0.683 114.986 115.700 -0.052 0.000 2.489 111 S HA 0.125 4.595 4.470 0.000 0.000 0.228 111 S C 0.674 175.246 174.600 -0.047 0.000 0.995 111 S CA -0.041 58.132 58.200 -0.046 0.000 0.934 111 S CB -0.533 62.647 63.200 -0.032 0.000 0.771 111 S HN 0.366 nan 8.310 nan 0.000 0.522 112 L N 2.113 123.306 121.223 -0.050 0.000 2.404 112 L HA 0.330 4.670 4.340 0.000 0.000 0.277 112 L C 1.906 178.741 176.870 -0.058 0.000 1.184 112 L CA -0.156 54.652 54.840 -0.053 0.000 1.013 112 L CB 0.135 42.162 42.059 -0.053 0.000 1.318 112 L HN 0.383 nan 8.230 nan 0.000 0.435 113 K N 1.084 121.452 120.400 -0.054 0.000 2.152 113 K HA -0.166 4.154 4.320 0.000 0.000 0.206 113 K C 1.759 178.325 176.600 -0.058 0.000 1.048 113 K CA 2.084 58.337 56.287 -0.057 0.000 0.933 113 K CB -0.631 31.840 32.500 -0.049 0.000 0.721 113 K HN 0.705 nan 8.250 nan 0.000 0.447 114 S N -0.336 115.333 115.700 -0.052 0.000 2.556 114 S HA 0.236 4.706 4.470 0.000 0.000 0.216 114 S C 0.573 175.136 174.600 -0.062 0.000 0.970 114 S CA -0.440 57.729 58.200 -0.050 0.000 0.912 114 S CB -0.265 62.916 63.200 -0.031 0.000 0.790 114 S HN 0.365 nan 8.310 nan 0.000 0.504 115 L N 3.509 124.693 121.223 -0.066 0.000 2.660 115 L HA 0.105 4.445 4.340 0.000 0.000 0.272 115 L C 0.650 177.444 176.870 -0.127 0.000 1.194 115 L CA 1.143 55.940 54.840 -0.072 0.000 0.945 115 L CB -0.052 41.968 42.059 -0.065 0.000 1.212 115 L HN 0.158 nan 8.230 nan 0.000 0.490 116 T N 3.566 118.010 114.554 -0.183 0.000 2.980 116 T HA 0.228 4.578 4.350 0.000 0.000 0.252 116 T C -0.733 173.592 174.700 -0.624 0.000 0.962 116 T CA 0.258 62.106 62.100 -0.419 0.000 0.932 116 T CB 0.113 68.647 68.868 -0.556 0.000 1.188 116 T HN 0.306 nan 8.240 nan 0.000 0.500 117 Y N 1.444 121.722 120.300 -0.038 0.000 2.326 117 Y HA 0.732 5.282 4.550 -0.000 0.000 0.331 117 Y C -0.702 175.149 175.900 -0.082 0.000 0.962 117 Y CA -1.539 56.525 58.100 -0.060 0.000 1.167 117 Y CB 1.331 39.768 38.460 -0.037 0.000 1.148 117 Y HN -0.017 nan 8.280 nan 0.000 0.463 118 L N 3.942 125.161 121.223 -0.007 0.000 2.408 118 L HA 0.804 5.144 4.340 0.000 0.000 0.268 118 L C -1.468 175.329 176.870 -0.122 0.000 0.986 118 L CA -0.858 53.956 54.840 -0.043 0.000 0.820 118 L CB 1.927 43.966 42.059 -0.034 0.000 1.303 118 L HN 0.820 nan 8.230 nan 0.000 0.411 119 C N 6.223 125.451 119.300 -0.120 0.000 2.505 119 C HA 0.585 5.045 4.460 0.000 0.000 0.342 119 C C 0.397 175.379 174.990 -0.013 0.000 1.121 119 C CA -0.549 58.370 59.018 -0.166 0.000 1.306 119 C CB 0.021 27.540 27.740 -0.369 0.000 1.897 119 C HN 0.821 nan 8.230 nan 0.000 0.446 120 I N 5.654 126.257 120.570 0.054 0.000 3.936 120 I HA 0.168 4.338 4.170 0.000 0.000 0.330 120 I C 0.440 176.573 176.117 0.026 0.000 1.509 120 I CA -0.085 61.257 61.300 0.071 0.000 1.126 120 I CB -0.177 37.911 38.000 0.147 0.000 1.115 120 I HN 0.532 nan 8.210 nan 0.000 0.424 121 L N 1.779 123.025 121.223 0.040 0.000 2.529 121 L HA 0.034 4.374 4.340 0.000 0.000 0.287 121 L C 0.776 177.653 176.870 0.012 0.000 1.241 121 L CA 0.278 55.135 54.840 0.029 0.000 0.857 121 L CB -0.114 42.003 42.059 0.096 0.000 1.113 121 L HN 0.397 nan 8.230 nan 0.000 0.504 122 R N 1.017 121.510 120.500 -0.012 0.000 3.336 122 R HA -0.185 4.155 4.340 0.000 0.000 0.260 122 R C -0.780 175.504 176.300 -0.026 0.000 1.032 122 R CA 0.237 56.328 56.100 -0.016 0.000 0.693 122 R CB -1.839 28.465 30.300 0.007 0.000 1.134 122 R HN 0.641 nan 8.270 nan 0.000 0.433 123 N N -0.499 118.166 118.700 -0.059 0.000 2.296 123 N HA 0.167 4.907 4.740 0.000 0.000 0.294 123 N C -2.072 173.381 175.510 -0.095 0.000 1.033 123 N CA -1.877 51.137 53.050 -0.059 0.000 0.839 123 N CB 2.323 40.781 38.487 -0.048 0.000 1.395 123 N HN -0.243 nan 8.380 nan 0.000 0.479 124 P HA -0.183 nan 4.420 nan 0.000 0.217 124 P C 1.591 178.829 177.300 -0.104 0.000 1.151 124 P CA 0.728 63.784 63.100 -0.074 0.000 0.849 124 P CB 0.437 32.109 31.700 -0.046 0.000 0.787 125 V N -0.523 119.326 119.914 -0.108 0.000 2.370 125 V HA -0.325 3.795 4.120 0.000 0.000 0.252 125 V C 2.029 177.959 176.094 -0.273 0.000 1.068 125 V CA 2.842 65.075 62.300 -0.112 0.000 1.061 125 V CB -1.535 30.267 31.823 -0.034 0.000 0.656 125 V HN 0.171 nan 8.190 nan 0.000 0.455 126 T N 1.034 115.291 114.554 -0.494 0.000 2.721 126 T HA -0.188 4.162 4.350 0.000 0.000 0.268 126 T C 1.551 176.024 174.700 -0.378 0.000 1.038 126 T CA 2.038 63.671 62.100 -0.779 0.000 1.145 126 T CB -0.424 68.163 68.868 -0.468 0.000 0.858 126 T HN 0.634 nan 8.240 nan 0.000 0.459 127 N N 0.644 119.233 118.700 -0.186 0.000 2.412 127 N HA 0.078 4.818 4.740 0.000 0.000 0.184 127 N C 0.530 176.014 175.510 -0.045 0.000 1.101 127 N CA 0.268 53.266 53.050 -0.086 0.000 0.881 127 N CB 0.189 38.635 38.487 -0.068 0.000 0.969 127 N HN 0.466 nan 8.380 nan 0.000 0.459 128 K N 1.630 122.009 120.400 -0.035 0.000 2.336 128 K HA 0.132 4.452 4.320 0.000 0.000 0.262 128 K C 0.659 177.266 176.600 0.011 0.000 0.992 128 K CA 0.089 56.370 56.287 -0.012 0.000 0.927 128 K CB 0.341 32.837 32.500 -0.006 0.000 0.956 128 K HN 0.042 nan 8.250 nan 0.000 0.495 129 K N 2.040 122.406 120.400 -0.056 0.000 2.416 129 K HA 0.006 4.326 4.320 0.000 0.000 0.283 129 K C 0.047 176.574 176.600 -0.121 0.000 1.037 129 K CA 0.086 56.255 56.287 -0.196 0.000 0.995 129 K CB -0.364 31.921 32.500 -0.357 0.000 0.938 129 K HN 0.862 nan 8.250 nan 0.000 0.475 130 H N -0.938 118.217 119.070 0.142 0.000 2.999 130 H HA -0.206 4.350 4.556 -0.000 0.000 0.262 130 H C 0.804 176.279 175.328 0.245 0.000 1.240 130 H CA 1.205 57.368 56.048 0.192 0.000 1.115 130 H CB -2.498 27.404 29.762 0.232 0.000 1.274 130 H HN 0.968 nan 8.280 nan 0.000 0.358 131 Y N 1.726 122.134 120.300 0.180 0.000 2.049 131 Y HA -0.232 4.318 4.550 -0.000 0.000 0.277 131 Y C 2.606 178.623 175.900 0.195 0.000 1.143 131 Y CA 2.703 60.888 58.100 0.142 0.000 1.115 131 Y CB -0.418 38.085 38.460 0.072 0.000 0.975 131 Y HN 0.229 nan 8.280 nan 0.000 0.487 132 R N -0.001 120.418 120.500 -0.135 0.000 2.122 132 R HA -0.200 4.140 4.340 0.000 0.000 0.236 132 R C 2.242 178.485 176.300 -0.096 0.000 1.129 132 R CA 2.344 58.295 56.100 -0.249 0.000 0.925 132 R CB -0.611 29.703 30.300 0.023 0.000 0.850 132 R HN 0.436 nan 8.270 nan 0.000 0.431 133 L N -0.226 121.054 121.223 0.093 0.000 2.131 133 L HA -0.220 4.120 4.340 0.000 0.000 0.210 133 L C 2.260 179.251 176.870 0.202 0.000 1.092 133 L CA 1.608 56.544 54.840 0.160 0.000 0.759 133 L CB -1.200 40.978 42.059 0.198 0.000 0.903 133 L HN 0.358 nan 8.230 nan 0.000 0.435 134 Y N 0.583 120.930 120.300 0.078 0.000 2.145 134 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 134 Y C 2.545 178.350 175.900 -0.159 0.000 1.145 134 Y CA 1.585 59.594 58.100 -0.151 0.000 1.148 134 Y CB -0.135 38.264 38.460 -0.103 0.000 0.981 134 Y HN -0.130 nan 8.280 nan 0.000 0.507 135 V N 0.610 120.512 119.914 -0.021 0.000 2.343 135 V HA -0.331 3.789 4.120 0.000 0.000 0.247 135 V C 2.372 178.379 176.094 -0.146 0.000 1.051 135 V CA 2.078 64.308 62.300 -0.116 0.000 1.036 135 V CB -0.693 31.007 31.823 -0.204 0.000 0.654 135 V HN 0.456 nan 8.190 nan 0.000 0.451 136 I N -0.855 119.654 120.570 -0.102 0.000 2.127 136 I HA -0.323 3.847 4.170 0.000 0.000 0.241 136 I C 2.455 178.538 176.117 -0.057 0.000 1.075 136 I CA 2.397 63.659 61.300 -0.064 0.000 1.334 136 I CB -0.444 37.545 38.000 -0.017 0.000 1.040 136 I HN 0.391 nan 8.210 nan 0.000 0.405 137 Y N 1.639 121.826 120.300 -0.189 0.000 2.220 137 Y HA -0.250 4.300 4.550 -0.000 0.000 0.291 137 Y C 2.484 178.206 175.900 -0.297 0.000 1.129 137 Y CA 1.728 59.703 58.100 -0.209 0.000 1.161 137 Y CB -0.057 38.288 38.460 -0.192 0.000 0.997 137 Y HN -0.074 nan 8.280 nan 0.000 0.522 138 K N -0.221 119.973 120.400 -0.342 0.000 2.217 138 K HA 0.073 4.393 4.320 0.000 0.000 0.202 138 K C -0.261 176.163 176.600 -0.293 0.000 1.051 138 K CA 1.078 57.113 56.287 -0.419 0.000 0.952 138 K CB 0.201 32.356 32.500 -0.575 0.000 0.736 138 K HN 0.161 nan 8.250 nan 0.000 0.453 139 V N 2.306 122.085 119.914 -0.225 0.000 2.405 139 V HA 0.193 4.313 4.120 0.000 0.000 0.253 139 V C -2.124 173.880 176.094 -0.151 0.000 0.963 139 V CA -1.032 61.170 62.300 -0.164 0.000 1.003 139 V CB 1.024 32.776 31.823 -0.118 0.000 1.251 139 V HN 0.111 nan 8.190 nan 0.000 0.520 140 P HA -0.186 nan 4.420 nan 0.000 0.222 140 P C 1.442 178.671 177.300 -0.119 0.000 1.147 140 P CA 1.040 64.057 63.100 -0.139 0.000 0.790 140 P CB 0.392 31.997 31.700 -0.158 0.000 0.780 141 Q N -0.080 119.648 119.800 -0.120 0.000 2.291 141 Q HA -0.016 4.324 4.340 0.000 0.000 0.205 141 Q C 0.786 176.706 176.000 -0.133 0.000 0.970 141 Q CA 0.702 56.435 55.803 -0.115 0.000 0.876 141 Q CB -1.412 27.262 28.738 -0.106 0.000 0.935 141 Q HN 0.092 nan 8.270 nan 0.000 0.455 142 V N 2.141 121.976 119.914 -0.132 0.000 2.529 142 V HA 0.158 4.278 4.120 0.000 0.000 0.292 142 V C 1.666 177.668 176.094 -0.153 0.000 1.028 142 V CA 1.117 63.327 62.300 -0.151 0.000 1.074 142 V CB 0.889 32.641 31.823 -0.118 0.000 0.958 142 V HN 0.536 nan 8.190 nan 0.000 0.481 143 R N 3.559 123.931 120.500 -0.212 0.000 2.307 143 R HA 0.515 4.856 4.340 0.000 0.000 0.200 143 R C 0.193 176.429 176.300 -0.108 0.000 0.893 143 R CA 0.549 56.551 56.100 -0.163 0.000 1.042 143 R CB 0.382 30.561 30.300 -0.201 0.000 1.059 143 R HN 0.535 nan 8.270 nan 0.000 0.530 144 V N 1.644 121.491 119.914 -0.112 0.000 2.447 144 V HA 0.500 4.620 4.120 0.000 0.000 0.292 144 V C -1.496 174.589 176.094 -0.015 0.000 1.021 144 V CA -0.933 61.379 62.300 0.019 0.000 0.850 144 V CB 1.414 33.364 31.823 0.211 0.000 1.005 144 V HN 0.405 nan 8.190 nan 0.000 0.426 145 L N 4.697 125.911 121.223 -0.015 0.000 2.305 145 L HA 0.717 5.057 4.340 0.000 0.000 0.284 145 L C 0.117 176.981 176.870 -0.011 0.000 1.013 145 L CA 0.450 55.271 54.840 -0.033 0.000 0.819 145 L CB 1.021 43.060 42.059 -0.034 0.000 1.227 145 L HN 0.690 nan 8.230 nan 0.000 0.417 146 D N 5.294 125.640 120.400 -0.090 0.000 2.723 146 D HA -0.291 4.349 4.640 0.000 0.000 0.236 146 D C 0.108 176.448 176.300 0.067 0.000 1.138 146 D CA 1.413 55.385 54.000 -0.048 0.000 0.676 146 D CB -1.298 39.578 40.800 0.126 0.000 1.069 146 D HN 0.672 nan 8.370 nan 0.000 0.430 147 F N -2.246 117.764 119.950 0.099 0.000 3.093 147 F HA -0.303 4.224 4.527 0.000 0.000 0.287 147 F C 0.729 176.575 175.800 0.076 0.000 0.882 147 F CA 0.815 58.866 58.000 0.085 0.000 1.063 147 F CB -1.445 37.593 39.000 0.063 0.000 1.097 147 F HN 0.130 nan 8.300 nan 0.000 0.604 148 Q N 0.128 120.036 119.800 0.180 0.000 2.323 148 Q HA 0.350 4.690 4.340 0.000 0.000 0.271 148 Q C 0.071 176.127 176.000 0.093 0.000 1.048 148 Q CA -0.932 54.950 55.803 0.131 0.000 0.792 148 Q CB 2.240 31.045 28.738 0.112 0.000 1.280 148 Q HN 0.282 nan 8.270 nan 0.000 0.441 149 K N 1.222 121.673 120.400 0.084 0.000 2.489 149 K HA 0.139 4.459 4.320 0.000 0.000 0.278 149 K C -0.432 176.189 176.600 0.035 0.000 1.000 149 K CA -0.068 56.256 56.287 0.060 0.000 1.012 149 K CB 0.600 33.135 32.500 0.058 0.000 0.903 149 K HN 0.332 nan 8.250 nan 0.000 0.485 150 V N 4.453 124.374 119.914 0.012 0.000 2.405 150 V HA 0.031 4.151 4.120 0.000 0.000 0.264 150 V C 0.290 176.386 176.094 0.003 0.000 1.048 150 V CA -0.274 62.025 62.300 -0.002 0.000 0.966 150 V CB 0.938 32.744 31.823 -0.028 0.000 1.015 150 V HN 0.597 nan 8.190 nan 0.000 0.477 151 K N 3.368 123.776 120.400 0.012 0.000 2.090 151 K HA 0.341 4.661 4.320 0.000 0.000 0.249 151 K C 0.823 177.429 176.600 0.010 0.000 0.995 151 K CA -0.618 55.677 56.287 0.014 0.000 0.914 151 K CB 1.742 34.255 32.500 0.021 0.000 1.057 151 K HN 0.597 nan 8.250 nan 0.000 0.462 152 L N 1.918 123.147 121.223 0.009 0.000 2.046 152 L HA -0.070 4.270 4.340 0.000 0.000 0.208 152 L C 2.087 178.965 176.870 0.012 0.000 1.077 152 L CA 1.963 56.808 54.840 0.008 0.000 0.747 152 L CB -0.418 41.645 42.059 0.006 0.000 0.896 152 L HN 0.628 nan 8.230 nan 0.000 0.432 153 K N -0.456 119.953 120.400 0.014 0.000 2.103 153 K HA -0.206 4.114 4.320 0.000 0.000 0.207 153 K C 1.938 178.550 176.600 0.020 0.000 1.048 153 K CA 1.943 58.239 56.287 0.016 0.000 0.930 153 K CB -0.172 32.338 32.500 0.017 0.000 0.716 153 K HN 0.528 nan 8.250 nan 0.000 0.444 154 E N 0.291 120.505 120.200 0.023 0.000 2.072 154 E HA -0.139 4.211 4.350 0.000 0.000 0.191 154 E C 2.104 178.724 176.600 0.034 0.000 0.985 154 E CA 0.734 57.151 56.400 0.029 0.000 0.801 154 E CB 0.023 29.740 29.700 0.029 0.000 0.750 154 E HN 0.255 nan 8.360 nan 0.000 0.452 155 R N 1.012 121.528 120.500 0.028 0.000 2.083 155 R HA -0.172 4.168 4.340 0.000 0.000 0.237 155 R C 2.365 178.695 176.300 0.050 0.000 1.137 155 R CA 1.365 57.487 56.100 0.037 0.000 0.951 155 R CB -0.423 29.887 30.300 0.017 0.000 0.851 155 R HN 0.277 nan 8.270 nan 0.000 0.434 156 Q N 0.815 120.634 119.800 0.032 0.000 2.084 156 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 156 Q C 1.984 177.998 176.000 0.022 0.000 0.978 156 Q CA 1.614 57.433 55.803 0.027 0.000 0.844 156 Q CB -0.050 28.698 28.738 0.015 0.000 0.898 156 Q HN 0.467 nan 8.270 nan 0.000 0.426 157 E N 0.345 120.556 120.200 0.017 0.000 2.110 157 E HA -0.177 4.173 4.350 0.000 0.000 0.193 157 E C 1.822 178.417 176.600 -0.008 0.000 0.988 157 E CA 0.996 57.395 56.400 -0.002 0.000 0.804 157 E CB -0.106 29.596 29.700 0.005 0.000 0.745 157 E HN 0.364 nan 8.360 nan 0.000 0.458 158 A N 0.941 123.789 122.820 0.045 0.000 2.067 158 A HA -0.141 4.179 4.320 0.000 0.000 0.217 158 A C 1.972 179.613 177.584 0.094 0.000 1.156 158 A CA 1.178 53.274 52.037 0.098 0.000 0.683 158 A CB -0.129 18.973 19.000 0.170 0.000 0.808 158 A HN 0.110 nan 8.150 nan 0.000 0.455 159 E N 0.429 120.688 120.200 0.099 0.000 2.076 159 E HA -0.085 4.265 4.350 0.000 0.000 0.190 159 E C 2.095 178.698 176.600 0.004 0.000 0.979 159 E CA 1.580 58.052 56.400 0.121 0.000 0.807 159 E CB -0.094 29.678 29.700 0.120 0.000 0.761 159 E HN 0.340 nan 8.360 nan 0.000 0.454 160 K N 0.102 120.479 120.400 -0.038 0.000 1.963 160 K HA -0.043 4.277 4.320 0.000 0.000 0.216 160 K C 1.477 177.972 176.600 -0.174 0.000 1.045 160 K CA 1.214 57.451 56.287 -0.083 0.000 0.954 160 K CB -1.001 31.450 32.500 -0.082 0.000 0.732 160 K HN 0.419 nan 8.250 nan 0.000 0.442 161 M N 0.186 119.622 119.600 -0.273 0.000 2.245 161 M HA 0.011 4.491 4.480 0.000 0.000 0.335 161 M C -0.417 175.544 176.300 -0.565 0.000 1.155 161 M CA 0.870 55.841 55.300 -0.548 0.000 1.055 161 M CB -0.338 31.806 32.600 -0.760 0.000 1.670 161 M HN 0.524 nan 8.290 nan 0.000 0.447 162 F N 0.271 120.013 119.950 -0.347 0.000 2.705 162 F HA -0.402 4.125 4.527 -0.000 0.000 0.413 162 F C 1.380 176.901 175.800 -0.465 0.000 0.588 162 F CA 1.461 59.145 58.000 -0.527 0.000 1.187 162 F CB -1.885 36.468 39.000 -1.080 0.000 1.737 162 F HN 0.702 nan 8.300 nan 0.000 0.285 163 K N 0.667 120.989 120.400 -0.129 0.000 1.969 163 K HA 0.044 4.364 4.320 0.000 0.000 0.223 163 K C 1.763 178.401 176.600 0.062 0.000 1.048 163 K CA 1.779 58.074 56.287 0.014 0.000 0.983 163 K CB -0.728 31.770 32.500 -0.003 0.000 0.738 163 K HN 0.388 nan 8.250 nan 0.000 0.446 164 G N -0.446 108.368 108.800 0.024 0.000 2.641 164 G HA2 0.091 4.051 3.960 0.000 0.000 0.239 164 G HA3 0.091 4.051 3.960 0.000 0.000 0.239 164 G C 0.233 175.153 174.900 0.033 0.000 1.402 164 G CA -0.323 44.797 45.100 0.033 0.000 1.046 164 G HN 0.138 nan 8.290 nan 0.000 0.565 165 K N -0.188 120.228 120.400 0.026 0.000 2.000 165 K HA -0.175 4.145 4.320 0.000 0.000 0.218 165 K C 2.410 179.024 176.600 0.024 0.000 1.053 165 K CA 1.366 57.669 56.287 0.026 0.000 0.946 165 K CB -0.407 32.104 32.500 0.018 0.000 0.723 165 K HN 0.413 nan 8.250 nan 0.000 0.446 166 R N 1.023 121.527 120.500 0.008 0.000 2.117 166 R HA -0.134 4.206 4.340 0.000 0.000 0.243 166 R C 2.197 178.494 176.300 -0.005 0.000 1.143 166 R CA 2.046 58.144 56.100 -0.003 0.000 0.968 166 R CB -0.862 29.426 30.300 -0.020 0.000 0.863 166 R HN 0.370 nan 8.270 nan 0.000 0.444 167 G N -0.220 108.572 108.800 -0.014 0.000 2.422 167 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 167 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 167 G C 1.558 176.520 174.900 0.103 0.000 1.140 167 G CA 0.723 45.812 45.100 -0.018 0.000 0.775 167 G HN 0.491 nan 8.290 nan 0.000 0.545 168 A N -0.050 122.826 122.820 0.093 0.000 1.968 168 A HA 0.010 4.330 4.320 0.000 0.000 0.217 168 A C 2.260 179.913 177.584 0.116 0.000 1.169 168 A CA 2.041 54.148 52.037 0.118 0.000 0.638 168 A CB -0.235 18.819 19.000 0.090 0.000 0.812 168 A HN 0.375 nan 8.150 nan 0.000 0.446 169 Q N -0.701 119.150 119.800 0.084 0.000 2.245 169 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 169 Q C 1.761 177.819 176.000 0.097 0.000 0.955 169 Q CA 1.126 56.974 55.803 0.074 0.000 0.870 169 Q CB -0.450 28.315 28.738 0.044 0.000 0.945 169 Q HN 0.510 nan 8.270 nan 0.000 0.461 170 L N 0.064 121.352 121.223 0.109 0.000 2.027 170 L HA 0.023 4.363 4.340 0.000 0.000 0.206 170 L C 2.001 179.047 176.870 0.292 0.000 1.074 170 L CA 2.172 57.088 54.840 0.128 0.000 0.745 170 L CB -1.032 41.016 42.059 -0.019 0.000 0.898 170 L HN 0.186 nan 8.230 nan 0.000 0.433 171 A N -0.311 122.763 122.820 0.423 0.000 1.902 171 A HA -0.168 4.152 4.320 0.000 0.000 0.217 171 A C 2.523 180.259 177.584 0.254 0.000 1.181 171 A CA 2.388 54.681 52.037 0.427 0.000 0.623 171 A CB -0.982 18.177 19.000 0.265 0.000 0.818 171 A HN 0.442 nan 8.150 nan 0.000 0.443 172 K N -0.359 120.145 120.400 0.174 0.000 2.217 172 K HA -0.089 4.231 4.320 0.000 0.000 0.202 172 K C 1.356 178.008 176.600 0.087 0.000 1.051 172 K CA 1.643 57.998 56.287 0.114 0.000 0.952 172 K CB -0.624 31.929 32.500 0.088 0.000 0.736 172 K HN 0.533 nan 8.250 nan 0.000 0.453 173 D N -0.655 119.802 120.400 0.095 0.000 2.349 173 D HA 0.115 4.755 4.640 0.000 0.000 0.215 173 D C 1.041 177.378 176.300 0.063 0.000 1.016 173 D CA 0.080 54.121 54.000 0.068 0.000 0.870 173 D CB 0.356 41.195 40.800 0.065 0.000 0.917 173 D HN 0.454 nan 8.370 nan 0.000 0.524 174 I N 0.145 120.763 120.570 0.080 0.000 3.810 174 I HA 0.175 4.345 4.170 0.000 0.000 0.322 174 I C 0.298 176.386 176.117 -0.047 0.000 1.288 174 I CA -0.094 61.231 61.300 0.041 0.000 1.143 174 I CB 0.085 38.158 38.000 0.120 0.000 1.012 174 I HN -0.183 nan 8.210 nan 0.000 0.423 175 A N 0.000 122.801 122.820 -0.031 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 175 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486