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 3dht_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSADDKTNI KNCWGKIGGH GGEYGEEALQ RMFAAFPTTK TYFSHIDVSP DATA SEQUENCE GSAQVKAHGK KVADALAKAA DHVEDLPGAL STLSDLHAHK LRVDPVNFKF DATA SEQUENCE LSHCLLVTLA CHHPGDFTPA MHASLDKFLA SVSTVLTSK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N 2.958 124.188 121.223 0.011 0.000 2.932 2 L HA -0.094 4.247 4.340 0.002 0.000 0.604 2 L C 0.400 177.274 176.870 0.006 0.000 1.002 2 L CA 0.396 55.247 54.840 0.018 0.000 1.316 2 L CB -1.571 40.510 42.059 0.037 0.000 1.668 2 L HN 0.791 nan 8.230 nan 0.000 0.803 3 S N 1.537 117.237 115.700 0.000 0.000 2.633 3 S HA 0.614 5.085 4.470 0.002 0.000 0.257 3 S C 1.363 175.959 174.600 -0.006 0.000 1.265 3 S CA -0.145 58.053 58.200 -0.004 0.000 0.980 3 S CB 1.408 64.603 63.200 -0.007 0.000 1.017 3 S HN 0.736 nan 8.310 nan 0.000 0.577 4 A N 0.268 123.083 122.820 -0.008 0.000 1.969 4 A HA -0.039 4.282 4.320 0.002 0.000 0.218 4 A C 1.642 179.218 177.584 -0.014 0.000 1.169 4 A CA 1.574 53.605 52.037 -0.010 0.000 0.635 4 A CB -1.162 17.833 19.000 -0.009 0.000 0.810 4 A HN 0.804 nan 8.150 nan 0.000 0.445 5 D N 0.337 120.729 120.400 -0.013 0.000 2.144 5 D HA -0.103 4.538 4.640 0.002 0.000 0.199 5 D C 1.281 177.570 176.300 -0.019 0.000 0.984 5 D CA 1.311 55.302 54.000 -0.016 0.000 0.834 5 D CB -0.269 40.522 40.800 -0.015 0.000 0.955 5 D HN 0.362 nan 8.370 nan 0.000 0.465 6 D N 0.080 120.471 120.400 -0.016 0.000 2.097 6 D HA -0.128 4.513 4.640 0.002 0.000 0.197 6 D C 1.941 178.221 176.300 -0.034 0.000 0.984 6 D CA 0.941 54.931 54.000 -0.016 0.000 0.826 6 D CB -0.153 40.648 40.800 0.002 0.000 0.973 6 D HN 0.128 nan 8.370 nan 0.000 0.460 7 K N 0.728 121.110 120.400 -0.031 0.000 2.063 7 K HA -0.140 4.181 4.320 0.002 0.000 0.208 7 K C 1.785 178.349 176.600 -0.060 0.000 1.048 7 K CA 2.330 58.589 56.287 -0.047 0.000 0.928 7 K CB -0.736 31.748 32.500 -0.027 0.000 0.713 7 K HN 0.239 nan 8.250 nan 0.000 0.442 8 T N -2.513 112.017 114.554 -0.040 0.000 3.014 8 T HA 0.065 4.416 4.350 0.002 0.000 0.263 8 T C 1.695 176.375 174.700 -0.032 0.000 1.078 8 T CA 1.033 63.113 62.100 -0.033 0.000 1.135 8 T CB -0.475 68.380 68.868 -0.021 0.000 0.895 8 T HN 0.333 nan 8.240 nan 0.000 0.480 9 N N 0.828 119.507 118.700 -0.034 0.000 2.120 9 N HA -0.020 4.721 4.740 0.002 0.000 0.188 9 N C 1.493 176.987 175.510 -0.027 0.000 1.024 9 N CA 1.005 54.038 53.050 -0.029 0.000 0.852 9 N CB -0.305 38.165 38.487 -0.029 0.000 1.003 9 N HN 0.192 nan 8.380 nan 0.000 0.424 10 I N 1.698 122.223 120.570 -0.075 0.000 2.142 10 I HA -0.253 3.917 4.170 0.002 0.000 0.240 10 I C 2.109 178.205 176.117 -0.036 0.000 1.078 10 I CA 1.463 62.681 61.300 -0.136 0.000 1.343 10 I CB -0.198 37.553 38.000 -0.415 0.000 1.046 10 I HN 0.039 nan 8.210 nan 0.000 0.405 11 K N -0.021 120.345 120.400 -0.057 0.000 2.148 11 K HA -0.143 4.178 4.320 0.002 0.000 0.204 11 K C 1.906 178.530 176.600 0.040 0.000 1.050 11 K CA 1.226 57.507 56.287 -0.010 0.000 0.942 11 K CB -0.325 32.155 32.500 -0.033 0.000 0.724 11 K HN 0.284 nan 8.250 nan 0.000 0.446 12 N N 1.051 119.762 118.700 0.019 0.000 2.084 12 N HA -0.173 4.568 4.740 0.002 0.000 0.190 12 N C 1.907 177.424 175.510 0.012 0.000 1.030 12 N CA 0.976 54.033 53.050 0.011 0.000 0.849 12 N CB -0.725 37.759 38.487 -0.005 0.000 1.012 12 N HN 0.169 nan 8.380 nan 0.000 0.423 13 C N -0.068 119.254 119.300 0.036 0.000 2.413 13 C HA -0.112 4.349 4.460 0.002 0.000 0.278 13 C C 2.410 177.394 174.990 -0.009 0.000 1.224 13 C CA 0.544 59.563 59.018 0.001 0.000 1.732 13 C CB -1.432 26.367 27.740 0.099 0.000 2.050 13 C HN 0.586 nan 8.230 nan 0.000 0.463 14 W N 0.417 121.669 121.300 -0.080 0.000 2.468 14 W HA 0.014 4.675 4.660 0.001 0.000 0.262 14 W C 2.344 178.845 176.519 -0.030 0.000 1.241 14 W CA 0.975 58.294 57.345 -0.042 0.000 1.232 14 W CB -0.680 28.743 29.460 -0.061 0.000 1.124 14 W HN 0.685 nan 8.180 nan 0.000 0.597 15 G N 0.270 109.141 108.800 0.118 0.000 2.421 15 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 15 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 15 G C 1.602 176.506 174.900 0.007 0.000 1.143 15 G CA 0.513 45.646 45.100 0.055 0.000 0.784 15 G HN 0.165 nan 8.290 nan 0.000 0.541 16 K N 0.217 120.587 120.400 -0.050 0.000 2.211 16 K HA 0.131 4.452 4.320 0.002 0.000 0.201 16 K C 2.359 178.904 176.600 -0.090 0.000 1.052 16 K CA 0.390 56.622 56.287 -0.092 0.000 0.973 16 K CB -0.079 32.304 32.500 -0.195 0.000 0.766 16 K HN 0.406 nan 8.250 nan 0.000 0.466 17 I N 0.282 120.769 120.570 -0.138 0.000 2.493 17 I HA -0.087 4.084 4.170 0.002 0.000 0.254 17 I C 1.218 177.339 176.117 0.008 0.000 1.160 17 I CA 1.820 63.091 61.300 -0.048 0.000 1.445 17 I CB -1.585 36.336 38.000 -0.131 0.000 1.086 17 I HN 0.275 nan 8.210 nan 0.000 0.433 18 G N 1.633 110.441 108.800 0.014 0.000 2.690 18 G HA2 -0.386 3.575 3.960 0.002 0.000 0.334 18 G HA3 -0.386 3.575 3.960 0.002 0.000 0.334 18 G C 0.950 175.859 174.900 0.015 0.000 1.250 18 G CA 0.735 45.867 45.100 0.053 0.000 0.994 18 G HN 1.003 nan 8.290 nan 0.000 0.549 19 G N -1.098 107.691 108.800 -0.019 0.000 3.523 19 G HA2 0.495 4.456 3.960 0.002 0.000 0.270 19 G HA3 0.495 4.456 3.960 0.002 0.000 0.270 19 G C 0.844 175.563 174.900 -0.303 0.000 1.134 19 G CA 0.926 45.944 45.100 -0.136 0.000 0.825 19 G HN 0.753 nan 8.290 nan 0.000 0.534 20 H N 0.017 118.864 119.070 -0.371 0.000 2.562 20 H HA 0.059 4.616 4.556 0.002 0.000 0.267 20 H C 2.667 177.554 175.328 -0.736 0.000 0.959 20 H CA 0.430 56.063 56.048 -0.692 0.000 1.204 20 H CB 0.435 29.491 29.762 -1.175 0.000 1.430 20 H HN 0.394 nan 8.280 nan 0.000 0.545 21 G N 1.376 109.996 108.800 -0.300 0.000 2.606 21 G HA2 -0.371 3.590 3.960 0.002 0.000 0.221 21 G HA3 -0.371 3.590 3.960 0.002 0.000 0.221 21 G C 1.923 176.809 174.900 -0.025 0.000 1.152 21 G CA 1.187 46.230 45.100 -0.095 0.000 0.765 21 G HN 0.482 nan 8.290 nan 0.000 0.595 22 G N 1.361 110.122 108.800 -0.065 0.000 2.480 22 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 22 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 22 G C 1.633 176.522 174.900 -0.017 0.000 1.200 22 G CA 1.433 46.517 45.100 -0.027 0.000 0.782 22 G HN 0.662 nan 8.290 nan 0.000 0.554 23 E N -0.742 119.405 120.200 -0.088 0.000 2.274 23 E HA -0.053 4.298 4.350 0.002 0.000 0.194 23 E C 2.082 178.736 176.600 0.089 0.000 0.996 23 E CA 0.659 57.037 56.400 -0.036 0.000 0.840 23 E CB -0.314 29.329 29.700 -0.094 0.000 0.772 23 E HN 0.460 nan 8.360 nan 0.000 0.491 24 Y N 1.667 121.948 120.300 -0.031 0.000 2.133 24 Y HA 0.051 4.602 4.550 0.002 0.000 0.287 24 Y C 2.768 178.675 175.900 0.012 0.000 1.134 24 Y CA 0.978 59.062 58.100 -0.028 0.000 1.133 24 Y CB -1.206 37.218 38.460 -0.060 0.000 0.987 24 Y HN 0.218 nan 8.280 nan 0.000 0.502 25 G N -0.398 108.523 108.800 0.202 0.000 2.450 25 G HA2 -0.305 3.656 3.960 0.002 0.000 0.220 25 G HA3 -0.305 3.656 3.960 0.002 0.000 0.220 25 G C 1.647 176.608 174.900 0.103 0.000 1.130 25 G CA 1.053 46.238 45.100 0.142 0.000 0.760 25 G HN 0.489 nan 8.290 nan 0.000 0.557 26 E N 0.348 120.607 120.200 0.097 0.000 2.031 26 E HA -0.174 4.177 4.350 0.002 0.000 0.193 26 E C 2.255 178.894 176.600 0.065 0.000 0.994 26 E CA 1.295 57.742 56.400 0.080 0.000 0.800 26 E CB -0.283 29.460 29.700 0.071 0.000 0.752 26 E HN 0.592 nan 8.360 nan 0.000 0.447 27 E N -0.042 120.211 120.200 0.088 0.000 2.085 27 E HA -0.228 4.123 4.350 0.002 0.000 0.194 27 E C 1.934 178.548 176.600 0.024 0.000 0.994 27 E CA 1.164 57.608 56.400 0.074 0.000 0.801 27 E CB -0.185 29.596 29.700 0.136 0.000 0.743 27 E HN 0.358 nan 8.360 nan 0.000 0.453 28 A N 0.806 123.641 122.820 0.025 0.000 1.933 28 A HA -0.155 4.166 4.320 0.002 0.000 0.218 28 A C 2.174 179.709 177.584 -0.081 0.000 1.175 28 A CA 1.169 53.200 52.037 -0.011 0.000 0.628 28 A CB -0.579 18.437 19.000 0.027 0.000 0.814 28 A HN 0.303 nan 8.150 nan 0.000 0.444 29 L N -1.185 119.964 121.223 -0.124 0.000 2.005 29 L HA -0.222 4.119 4.340 0.002 0.000 0.207 29 L C 2.899 179.509 176.870 -0.434 0.000 1.072 29 L CA 1.749 56.356 54.840 -0.387 0.000 0.744 29 L CB -0.616 41.269 42.059 -0.290 0.000 0.895 29 L HN 0.527 nan 8.230 nan 0.000 0.433 30 Q N 0.264 120.006 119.800 -0.096 0.000 2.152 30 Q HA -0.265 4.076 4.340 0.002 0.000 0.206 30 Q C 2.343 178.347 176.000 0.008 0.000 0.985 30 Q CA 1.769 57.602 55.803 0.050 0.000 0.863 30 Q CB 0.050 28.824 28.738 0.061 0.000 0.904 30 Q HN 0.419 nan 8.270 nan 0.000 0.422 31 R N -0.396 120.079 120.500 -0.042 0.000 2.115 31 R HA -0.067 4.274 4.340 0.002 0.000 0.226 31 R C 2.337 178.629 176.300 -0.014 0.000 1.100 31 R CA 1.338 57.416 56.100 -0.036 0.000 0.980 31 R CB -0.213 30.060 30.300 -0.045 0.000 0.875 31 R HN 0.383 nan 8.270 nan 0.000 0.445 32 M N -0.073 119.494 119.600 -0.056 0.000 2.156 32 M HA -0.096 4.385 4.480 0.002 0.000 0.264 32 M C 1.048 177.392 176.300 0.073 0.000 1.067 32 M CA 1.655 56.980 55.300 0.041 0.000 1.131 32 M CB 0.081 32.604 32.600 -0.129 0.000 1.368 32 M HN 0.006 nan 8.290 nan 0.000 0.416 33 F N 0.518 120.506 119.950 0.062 0.000 2.408 33 F HA -0.017 4.511 4.527 0.001 0.000 0.300 33 F C 2.388 178.192 175.800 0.006 0.000 1.090 33 F CA 1.023 59.041 58.000 0.031 0.000 1.427 33 F CB -1.094 37.886 39.000 -0.033 0.000 1.070 33 F HN 0.259 nan 8.300 nan 0.000 0.549 34 A N -0.856 122.039 122.820 0.125 0.000 1.984 34 A HA 0.453 4.774 4.320 0.002 0.000 0.203 34 A C 2.222 179.740 177.584 -0.110 0.000 1.292 34 A CA 0.673 52.719 52.037 0.015 0.000 0.782 34 A CB -0.923 18.074 19.000 -0.004 0.000 0.924 34 A HN 0.144 nan 8.150 nan 0.000 0.475 35 A N -1.174 121.508 122.820 -0.230 0.000 2.016 35 A HA 0.347 4.668 4.320 0.002 0.000 0.217 35 A C 0.376 177.383 177.584 -0.962 0.000 1.162 35 A CA 0.626 52.299 52.037 -0.608 0.000 0.662 35 A CB -0.363 18.186 19.000 -0.752 0.000 0.812 35 A HN 0.459 nan 8.150 nan 0.000 0.450 36 F N -1.467 118.433 119.950 -0.083 0.000 2.710 36 F HA 0.339 4.866 4.527 0.001 0.000 0.345 36 F C -2.210 173.611 175.800 0.035 0.000 1.362 36 F CA -1.706 56.214 58.000 -0.134 0.000 1.175 36 F CB 1.401 40.204 39.000 -0.328 0.000 1.561 36 F HN -0.010 nan 8.300 nan 0.000 0.593 37 P HA -0.106 nan 4.420 nan 0.000 0.225 37 P C 1.774 179.202 177.300 0.213 0.000 1.148 37 P CA 1.208 64.414 63.100 0.175 0.000 0.779 37 P CB 0.157 31.908 31.700 0.086 0.000 0.780 38 T N -0.558 114.129 114.554 0.222 0.000 2.760 38 T HA -0.192 4.159 4.350 0.002 0.000 0.269 38 T C 1.754 176.663 174.700 0.348 0.000 1.047 38 T CA 2.239 64.489 62.100 0.250 0.000 1.139 38 T CB -0.966 68.064 68.868 0.270 0.000 0.855 38 T HN 0.383 nan 8.240 nan 0.000 0.471 39 T N -0.072 114.740 114.554 0.429 0.000 2.904 39 T HA 0.029 4.380 4.350 0.002 0.000 0.267 39 T C 1.813 176.908 174.700 0.659 0.000 1.059 39 T CA 0.709 63.148 62.100 0.566 0.000 1.137 39 T CB -0.223 68.940 68.868 0.491 0.000 0.879 39 T HN 0.347 nan 8.240 nan 0.000 0.467 40 K N 0.830 121.526 120.400 0.493 0.000 2.228 40 K HA -0.140 4.181 4.320 0.002 0.000 0.205 40 K C 2.393 179.132 176.600 0.232 0.000 1.045 40 K CA 1.744 58.190 56.287 0.264 0.000 0.931 40 K CB -0.712 31.824 32.500 0.061 0.000 0.727 40 K HN 0.426 nan 8.250 nan 0.000 0.458 41 T N 0.496 115.170 114.554 0.201 0.000 2.737 41 T HA -0.181 4.170 4.350 0.002 0.000 0.269 41 T C 1.408 176.085 174.700 -0.040 0.000 1.040 41 T CA 1.425 63.541 62.100 0.026 0.000 1.142 41 T CB -0.312 68.501 68.868 -0.092 0.000 0.861 41 T HN 0.295 nan 8.240 nan 0.000 0.456 42 Y N -0.622 119.749 120.300 0.119 0.000 2.571 42 Y HA 0.168 4.719 4.550 0.001 0.000 0.294 42 Y C 0.780 176.534 175.900 -0.242 0.000 1.141 42 Y CA 0.222 58.276 58.100 -0.077 0.000 1.308 42 Y CB -0.116 38.252 38.460 -0.153 0.000 1.002 42 Y HN 0.200 nan 8.280 nan 0.000 0.551 43 F N -1.865 118.188 119.950 0.172 0.000 2.879 43 F HA 0.235 4.763 4.527 0.002 0.000 0.354 43 F C 1.389 177.109 175.800 -0.134 0.000 1.291 43 F CA -0.364 57.632 58.000 -0.008 0.000 1.238 43 F CB 0.137 39.036 39.000 -0.168 0.000 1.005 43 F HN -0.211 nan 8.300 nan 0.000 0.508 44 S N -0.547 115.236 115.700 0.138 0.000 2.442 44 S HA -0.206 4.265 4.470 0.002 0.000 0.236 44 S C 2.066 176.700 174.600 0.056 0.000 1.007 44 S CA 1.468 59.706 58.200 0.062 0.000 0.965 44 S CB -0.526 62.705 63.200 0.052 0.000 0.773 44 S HN 0.617 nan 8.310 nan 0.000 0.504 45 H N 1.011 120.087 119.070 0.011 0.000 2.548 45 H HA 0.306 4.863 4.556 0.002 0.000 0.268 45 H C 0.741 176.084 175.328 0.025 0.000 0.975 45 H CA 0.080 56.135 56.048 0.012 0.000 1.195 45 H CB -0.505 29.262 29.762 0.008 0.000 1.397 45 H HN 0.510 nan 8.280 nan 0.000 0.572 46 I N -1.442 118.907 120.570 -0.369 0.000 2.846 46 I HA 0.396 4.567 4.170 0.002 0.000 0.307 46 I C -0.538 175.477 176.117 -0.170 0.000 1.053 46 I CA -1.456 59.702 61.300 -0.238 0.000 1.050 46 I CB 2.269 40.108 38.000 -0.269 0.000 1.239 46 I HN -0.295 nan 8.210 nan 0.000 0.439 47 D N 2.454 122.785 120.400 -0.115 0.000 2.414 47 D HA 0.233 4.874 4.640 0.002 0.000 0.242 47 D C 0.138 176.342 176.300 -0.160 0.000 1.129 47 D CA 0.188 54.121 54.000 -0.110 0.000 0.885 47 D CB 1.671 42.432 40.800 -0.064 0.000 1.198 47 D HN 0.430 nan 8.370 nan 0.000 0.437 48 V N 1.688 121.488 119.914 -0.189 0.000 3.392 48 V HA 0.032 4.153 4.120 0.002 0.000 0.285 48 V C 0.129 176.121 176.094 -0.170 0.000 1.582 48 V CA -0.056 62.069 62.300 -0.291 0.000 1.034 48 V CB 0.219 31.706 31.823 -0.560 0.000 0.846 48 V HN 0.569 nan 8.190 nan 0.000 0.431 49 S N 2.738 118.376 115.700 -0.104 0.000 2.573 49 S HA 0.055 4.526 4.470 0.002 0.000 0.297 49 S C -1.184 173.403 174.600 -0.022 0.000 1.280 49 S CA -0.478 57.690 58.200 -0.055 0.000 1.061 49 S CB 0.319 63.494 63.200 -0.041 0.000 0.812 49 S HN 0.231 nan 8.310 nan 0.000 0.500 50 P HA -0.212 nan 4.420 nan 0.000 0.217 50 P C 0.774 178.087 177.300 0.023 0.000 0.937 50 P CA 1.793 64.905 63.100 0.019 0.000 1.028 50 P CB -0.468 31.237 31.700 0.009 0.000 0.735 51 G N -1.046 107.762 108.800 0.012 0.000 2.355 51 G HA2 0.457 4.418 3.960 0.002 0.000 0.276 51 G HA3 0.457 4.418 3.960 0.002 0.000 0.276 51 G C -0.513 174.392 174.900 0.008 0.000 1.198 51 G CA 0.262 45.371 45.100 0.014 0.000 0.876 51 G HN 0.397 nan 8.290 nan 0.000 0.478 52 S N 0.436 116.144 115.700 0.013 0.000 2.567 52 S HA 0.599 5.070 4.470 0.002 0.000 0.270 52 S C 0.680 175.290 174.600 0.016 0.000 1.152 52 S CA 0.344 58.548 58.200 0.006 0.000 0.835 52 S CB 1.242 64.437 63.200 -0.009 0.000 1.115 52 S HN 1.280 nan 8.310 nan 0.000 0.459 53 A N 1.565 124.393 122.820 0.013 0.000 2.044 53 A HA 0.192 4.513 4.320 0.002 0.000 0.213 53 A C 1.637 179.243 177.584 0.037 0.000 1.169 53 A CA 0.562 52.613 52.037 0.023 0.000 0.724 53 A CB -0.361 18.650 19.000 0.018 0.000 0.840 53 A HN 0.810 nan 8.150 nan 0.000 0.463 54 Q N -0.489 119.330 119.800 0.031 0.000 2.302 54 Q HA 0.037 4.378 4.340 0.002 0.000 0.202 54 Q C 1.796 177.844 176.000 0.079 0.000 0.936 54 Q CA 1.036 56.870 55.803 0.052 0.000 0.886 54 Q CB -0.150 28.601 28.738 0.022 0.000 0.986 54 Q HN 0.385 nan 8.270 nan 0.000 0.487 55 V N 1.629 121.573 119.914 0.050 0.000 2.515 55 V HA -0.245 3.876 4.120 0.002 0.000 0.250 55 V C 2.216 178.380 176.094 0.116 0.000 1.058 55 V CA 1.746 64.097 62.300 0.086 0.000 1.064 55 V CB -0.303 31.563 31.823 0.073 0.000 0.675 55 V HN 0.263 nan 8.190 nan 0.000 0.461 56 K N -0.210 120.241 120.400 0.085 0.000 2.103 56 K HA -0.072 4.249 4.320 0.002 0.000 0.204 56 K C 2.158 178.810 176.600 0.087 0.000 1.052 56 K CA 1.308 57.639 56.287 0.073 0.000 0.945 56 K CB -0.235 32.293 32.500 0.046 0.000 0.722 56 K HN 0.458 nan 8.250 nan 0.000 0.443 57 A N -0.299 122.584 122.820 0.106 0.000 1.897 57 A HA -0.161 4.160 4.320 0.002 0.000 0.215 57 A C 1.893 179.566 177.584 0.148 0.000 1.181 57 A CA 1.614 53.717 52.037 0.111 0.000 0.620 57 A CB -0.746 18.321 19.000 0.111 0.000 0.821 57 A HN 0.473 nan 8.150 nan 0.000 0.443 58 H N -0.360 118.777 119.070 0.111 0.000 2.357 58 H HA 0.013 4.570 4.556 0.002 0.000 0.301 58 H C 2.165 177.572 175.328 0.132 0.000 1.082 58 H CA 1.754 57.894 56.048 0.154 0.000 1.342 58 H CB -0.445 29.441 29.762 0.205 0.000 1.389 58 H HN 0.363 nan 8.280 nan 0.000 0.511 59 G N 0.673 109.582 108.800 0.182 0.000 2.553 59 G HA2 -0.427 3.534 3.960 0.002 0.000 0.218 59 G HA3 -0.427 3.534 3.960 0.002 0.000 0.218 59 G C 1.702 176.641 174.900 0.065 0.000 1.195 59 G CA 1.148 46.316 45.100 0.113 0.000 0.779 59 G HN 0.469 nan 8.290 nan 0.000 0.577 60 K N 0.434 120.867 120.400 0.054 0.000 2.032 60 K HA -0.111 4.210 4.320 0.002 0.000 0.209 60 K C 2.537 179.158 176.600 0.036 0.000 1.048 60 K CA 1.604 57.916 56.287 0.041 0.000 0.927 60 K CB -0.217 32.302 32.500 0.032 0.000 0.712 60 K HN 0.247 nan 8.250 nan 0.000 0.441 61 K N 0.163 120.567 120.400 0.007 0.000 2.074 61 K HA -0.159 4.162 4.320 0.002 0.000 0.209 61 K C 2.004 178.598 176.600 -0.010 0.000 1.048 61 K CA 1.742 58.021 56.287 -0.013 0.000 0.926 61 K CB -0.142 32.325 32.500 -0.054 0.000 0.713 61 K HN 0.014 nan 8.250 nan 0.000 0.444 62 V N 1.170 121.058 119.914 -0.044 0.000 2.233 62 V HA -0.293 3.828 4.120 0.002 0.000 0.247 62 V C 2.300 178.469 176.094 0.126 0.000 1.050 62 V CA 2.175 64.497 62.300 0.036 0.000 1.010 62 V CB -0.796 31.065 31.823 0.062 0.000 0.637 62 V HN 0.407 nan 8.190 nan 0.000 0.444 63 A N -0.432 122.478 122.820 0.149 0.000 2.070 63 A HA -0.246 4.075 4.320 0.002 0.000 0.220 63 A C 1.862 179.589 177.584 0.240 0.000 1.159 63 A CA 1.989 54.166 52.037 0.234 0.000 0.656 63 A CB -0.612 18.500 19.000 0.186 0.000 0.800 63 A HN 0.584 nan 8.150 nan 0.000 0.453 64 D N -0.029 120.459 120.400 0.147 0.000 2.123 64 D HA 0.034 4.675 4.640 0.002 0.000 0.200 64 D C 2.198 178.562 176.300 0.107 0.000 0.976 64 D CA 1.458 55.528 54.000 0.117 0.000 0.831 64 D CB -0.314 40.531 40.800 0.075 0.000 0.974 64 D HN 0.399 nan 8.370 nan 0.000 0.469 65 A N 0.085 122.966 122.820 0.101 0.000 2.067 65 A HA -0.041 4.280 4.320 0.002 0.000 0.219 65 A C 2.183 179.814 177.584 0.078 0.000 1.158 65 A CA 0.677 52.762 52.037 0.079 0.000 0.661 65 A CB -0.511 18.535 19.000 0.076 0.000 0.801 65 A HN 0.205 nan 8.150 nan 0.000 0.452 66 L N -1.181 120.134 121.223 0.153 0.000 2.131 66 L HA -0.085 4.256 4.340 0.002 0.000 0.206 66 L C 3.069 179.889 176.870 -0.083 0.000 1.087 66 L CA 0.856 55.790 54.840 0.157 0.000 0.767 66 L CB -0.520 41.856 42.059 0.529 0.000 0.917 66 L HN 0.410 nan 8.230 nan 0.000 0.441 67 A N 0.223 123.125 122.820 0.137 0.000 1.877 67 A HA -0.233 4.088 4.320 0.002 0.000 0.216 67 A C 2.339 179.872 177.584 -0.085 0.000 1.186 67 A CA 1.713 53.783 52.037 0.055 0.000 0.620 67 A CB -0.385 18.735 19.000 0.201 0.000 0.822 67 A HN 0.245 nan 8.150 nan 0.000 0.443 68 K N -0.509 119.868 120.400 -0.038 0.000 2.020 68 K HA -0.160 4.161 4.320 0.002 0.000 0.212 68 K C 2.345 178.885 176.600 -0.100 0.000 1.050 68 K CA 1.334 57.574 56.287 -0.077 0.000 0.929 68 K CB -0.350 32.148 32.500 -0.005 0.000 0.714 68 K HN 0.454 nan 8.250 nan 0.000 0.443 69 A N 1.198 123.994 122.820 -0.040 0.000 1.858 69 A HA -0.163 4.158 4.320 0.002 0.000 0.216 69 A C 2.346 179.926 177.584 -0.007 0.000 1.190 69 A CA 2.053 54.108 52.037 0.030 0.000 0.617 69 A CB -0.970 18.080 19.000 0.084 0.000 0.827 69 A HN 0.397 nan 8.150 nan 0.000 0.443 70 A N -0.379 122.317 122.820 -0.208 0.000 1.997 70 A HA -0.272 4.049 4.320 0.002 0.000 0.221 70 A C 1.754 179.195 177.584 -0.237 0.000 1.172 70 A CA 2.416 54.195 52.037 -0.430 0.000 0.645 70 A CB -0.750 17.769 19.000 -0.802 0.000 0.813 70 A HN 0.539 nan 8.150 nan 0.000 0.454 71 D N -1.351 118.922 120.400 -0.210 0.000 2.091 71 D HA -0.036 4.605 4.640 0.002 0.000 0.199 71 D C 0.839 177.050 176.300 -0.150 0.000 0.980 71 D CA 1.071 54.941 54.000 -0.217 0.000 0.831 71 D CB -0.213 40.380 40.800 -0.345 0.000 0.987 71 D HN 0.721 nan 8.370 nan 0.000 0.460 72 H N -0.349 118.704 119.070 -0.028 0.000 2.655 72 H HA 0.205 4.762 4.556 0.002 0.000 0.309 72 H C 1.321 176.646 175.328 -0.006 0.000 1.180 72 H CA -0.618 55.421 56.048 -0.016 0.000 1.087 72 H CB 0.447 30.202 29.762 -0.012 0.000 1.494 72 H HN -0.114 nan 8.280 nan 0.000 0.515 73 V N 0.642 120.604 119.914 0.080 0.000 2.363 73 V HA -0.325 3.796 4.120 0.002 0.000 0.254 73 V C 1.746 177.881 176.094 0.068 0.000 1.074 73 V CA 2.076 64.419 62.300 0.073 0.000 1.069 73 V CB -0.131 31.695 31.823 0.006 0.000 0.659 73 V HN 0.691 nan 8.190 nan 0.000 0.455 74 E N -1.380 118.854 120.200 0.055 0.000 2.478 74 E HA -0.026 4.325 4.350 0.002 0.000 0.194 74 E C 0.450 177.056 176.600 0.011 0.000 1.045 74 E CA 0.389 56.806 56.400 0.028 0.000 0.868 74 E CB 0.236 29.947 29.700 0.018 0.000 0.885 74 E HN 0.484 nan 8.360 nan 0.000 0.505 75 D N -0.106 120.305 120.400 0.019 0.000 2.879 75 D HA 0.156 4.797 4.640 0.002 0.000 0.351 75 D C 0.669 176.966 176.300 -0.005 0.000 1.239 75 D CA -0.043 53.944 54.000 -0.021 0.000 0.771 75 D CB 0.134 40.883 40.800 -0.085 0.000 1.176 75 D HN -0.028 nan 8.370 nan 0.000 0.496 76 L N 0.825 122.047 121.223 -0.002 0.000 2.056 76 L HA 0.040 4.381 4.340 0.002 0.000 0.207 76 L C -0.446 176.401 176.870 -0.039 0.000 1.078 76 L CA 0.940 55.771 54.840 -0.015 0.000 0.749 76 L CB -1.371 40.660 42.059 -0.046 0.000 0.901 76 L HN 0.262 nan 8.230 nan 0.000 0.433 77 P HA -0.172 nan 4.420 nan 0.000 0.216 77 P C 1.625 178.901 177.300 -0.039 0.000 1.153 77 P CA 2.053 65.124 63.100 -0.049 0.000 0.858 77 P CB -0.201 31.470 31.700 -0.049 0.000 0.789 78 G N 0.604 109.378 108.800 -0.043 0.000 2.433 78 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 78 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 78 G C 1.837 176.718 174.900 -0.032 0.000 1.186 78 G CA 1.297 46.366 45.100 -0.052 0.000 0.779 78 G HN 0.377 nan 8.290 nan 0.000 0.543 79 A N -0.124 122.694 122.820 -0.003 0.000 2.015 79 A HA 0.263 4.584 4.320 0.002 0.000 0.219 79 A C 1.946 179.562 177.584 0.054 0.000 1.163 79 A CA 0.988 53.072 52.037 0.079 0.000 0.646 79 A CB -0.158 18.957 19.000 0.192 0.000 0.806 79 A HN 0.374 nan 8.150 nan 0.000 0.448 80 L N -0.233 121.000 121.223 0.016 0.000 3.168 80 L HA 0.104 4.445 4.340 0.002 0.000 0.277 80 L C 1.877 178.748 176.870 0.002 0.000 1.245 80 L CA 0.588 55.432 54.840 0.007 0.000 1.035 80 L CB 0.315 42.358 42.059 -0.026 0.000 1.399 80 L HN 0.421 nan 8.230 nan 0.000 0.580 81 S N -1.602 114.098 115.700 0.001 0.000 2.423 81 S HA -0.144 4.327 4.470 0.002 0.000 0.231 81 S C 1.660 176.271 174.600 0.019 0.000 1.014 81 S CA 1.597 59.796 58.200 -0.002 0.000 0.965 81 S CB -0.386 62.807 63.200 -0.013 0.000 0.785 81 S HN 0.380 nan 8.310 nan 0.000 0.495 82 T N 2.172 116.746 114.554 0.032 0.000 3.055 82 T HA 0.272 4.623 4.350 0.002 0.000 0.265 82 T C 1.397 176.147 174.700 0.083 0.000 1.111 82 T CA 0.692 62.820 62.100 0.047 0.000 1.118 82 T CB -0.262 68.632 68.868 0.043 0.000 0.909 82 T HN 0.354 nan 8.240 nan 0.000 0.501 83 L N 0.206 121.493 121.223 0.107 0.000 2.567 83 L HA 0.186 4.527 4.340 0.002 0.000 0.225 83 L C 2.475 179.505 176.870 0.268 0.000 1.119 83 L CA 0.179 55.147 54.840 0.213 0.000 0.871 83 L CB -0.147 42.026 42.059 0.189 0.000 1.036 83 L HN 0.183 nan 8.230 nan 0.000 0.459 84 S N 0.123 115.896 115.700 0.121 0.000 2.357 84 S HA -0.125 4.346 4.470 0.002 0.000 0.221 84 S C 1.334 176.009 174.600 0.125 0.000 1.031 84 S CA 1.245 59.497 58.200 0.086 0.000 0.982 84 S CB 0.006 63.214 63.200 0.013 0.000 0.853 84 S HN 0.442 nan 8.310 nan 0.000 0.458 85 D N 1.366 121.824 120.400 0.098 0.000 2.224 85 D HA 0.011 4.652 4.640 0.002 0.000 0.205 85 D C 1.804 178.183 176.300 0.131 0.000 0.965 85 D CA 0.181 54.242 54.000 0.102 0.000 0.852 85 D CB -0.297 40.525 40.800 0.035 0.000 0.947 85 D HN 0.213 nan 8.370 nan 0.000 0.494 86 L N 0.353 121.641 121.223 0.109 0.000 1.988 86 L HA -0.198 4.143 4.340 0.002 0.000 0.207 86 L C 1.852 178.707 176.870 -0.026 0.000 1.071 86 L CA 1.967 56.817 54.840 0.016 0.000 0.744 86 L CB -0.353 41.683 42.059 -0.038 0.000 0.893 86 L HN 0.103 nan 8.230 nan 0.000 0.433 87 H N -0.682 118.458 119.070 0.116 0.000 2.306 87 H HA 0.071 4.628 4.556 0.002 0.000 0.307 87 H C 2.150 177.558 175.328 0.133 0.000 1.061 87 H CA 1.374 57.512 56.048 0.149 0.000 1.359 87 H CB -0.385 29.533 29.762 0.260 0.000 1.407 87 H HN 0.420 nan 8.280 nan 0.000 0.517 88 A N 0.256 123.226 122.820 0.250 0.000 1.858 88 A HA -0.248 4.073 4.320 0.002 0.000 0.216 88 A C 2.079 179.755 177.584 0.152 0.000 1.190 88 A CA 2.294 54.431 52.037 0.167 0.000 0.617 88 A CB -0.789 18.280 19.000 0.115 0.000 0.827 88 A HN 0.527 nan 8.150 nan 0.000 0.443 89 H N -0.972 118.133 119.070 0.059 0.000 2.329 89 H HA 0.101 4.658 4.556 0.002 0.000 0.306 89 H C 2.119 177.463 175.328 0.027 0.000 1.062 89 H CA 1.868 57.937 56.048 0.035 0.000 1.364 89 H CB 0.004 29.780 29.762 0.024 0.000 1.409 89 H HN 0.404 nan 8.280 nan 0.000 0.519 90 K N -0.074 120.368 120.400 0.070 0.000 2.076 90 K HA -0.009 4.312 4.320 0.002 0.000 0.204 90 K C 1.682 178.264 176.600 -0.031 0.000 1.051 90 K CA 1.219 57.504 56.287 -0.005 0.000 0.949 90 K CB 0.153 32.662 32.500 0.015 0.000 0.726 90 K HN 0.302 nan 8.250 nan 0.000 0.443 91 L N -0.031 121.193 121.223 0.001 0.000 2.463 91 L HA 0.151 4.492 4.340 0.002 0.000 0.219 91 L C 0.092 177.014 176.870 0.088 0.000 1.088 91 L CA -0.209 54.645 54.840 0.023 0.000 0.849 91 L CB 0.217 42.281 42.059 0.008 0.000 1.012 91 L HN 0.103 nan 8.230 nan 0.000 0.468 92 R N 0.211 120.764 120.500 0.089 0.000 3.336 92 R HA -0.118 4.223 4.340 0.002 0.000 0.260 92 R C -0.544 175.879 176.300 0.205 0.000 1.032 92 R CA 0.162 56.328 56.100 0.110 0.000 0.693 92 R CB -2.966 27.365 30.300 0.053 0.000 1.134 92 R HN 0.092 nan 8.270 nan 0.000 0.433 93 V N 1.611 121.655 119.914 0.216 0.000 2.529 93 V HA -0.028 4.093 4.120 0.002 0.000 0.292 93 V C 1.491 177.656 176.094 0.118 0.000 1.028 93 V CA -0.085 62.282 62.300 0.113 0.000 1.074 93 V CB 0.830 32.576 31.823 -0.128 0.000 0.958 93 V HN 0.221 nan 8.190 nan 0.000 0.481 94 D N 7.229 127.694 120.400 0.109 0.000 2.525 94 D HA -0.001 4.640 4.640 0.002 0.000 0.235 94 D C -1.619 174.711 176.300 0.050 0.000 1.137 94 D CA -0.958 53.090 54.000 0.080 0.000 0.868 94 D CB 1.746 42.599 40.800 0.088 0.000 1.180 94 D HN 0.308 nan 8.370 nan 0.000 0.465 95 P HA -0.029 nan 4.420 nan 0.000 0.237 95 P C 1.246 178.547 177.300 0.002 0.000 1.178 95 P CA 0.171 63.336 63.100 0.108 0.000 0.766 95 P CB 0.366 32.085 31.700 0.031 0.000 0.876 96 V N -0.525 119.309 119.914 -0.134 0.000 2.649 96 V HA -0.130 3.991 4.120 0.002 0.000 0.248 96 V C 1.901 177.555 176.094 -0.733 0.000 1.054 96 V CA 1.502 63.585 62.300 -0.362 0.000 1.073 96 V CB -1.385 30.254 31.823 -0.307 0.000 0.699 96 V HN 0.122 nan 8.190 nan 0.000 0.463 97 N N 0.222 118.595 118.700 -0.545 0.000 2.205 97 N HA -0.152 4.589 4.740 0.002 0.000 0.186 97 N C 1.558 176.740 175.510 -0.547 0.000 1.015 97 N CA 1.347 54.030 53.050 -0.611 0.000 0.862 97 N CB -0.250 37.920 38.487 -0.529 0.000 0.986 97 N HN 0.421 nan 8.380 nan 0.000 0.429 98 F N 1.159 120.925 119.950 -0.307 0.000 2.365 98 F HA -0.005 4.523 4.527 0.001 0.000 0.300 98 F C 1.921 177.609 175.800 -0.185 0.000 1.090 98 F CA 0.823 58.703 58.000 -0.200 0.000 1.408 98 F CB -0.004 38.890 39.000 -0.178 0.000 1.060 98 F HN -0.044 nan 8.300 nan 0.000 0.534 99 K N -0.871 119.434 120.400 -0.158 0.000 2.228 99 K HA -0.064 4.257 4.320 0.002 0.000 0.202 99 K C 1.591 178.165 176.600 -0.043 0.000 1.051 99 K CA 0.867 57.073 56.287 -0.134 0.000 0.960 99 K CB -0.200 32.161 32.500 -0.232 0.000 0.743 99 K HN 0.178 nan 8.250 nan 0.000 0.458 100 F N 0.492 120.299 119.950 -0.239 0.000 2.270 100 F HA -0.027 4.501 4.527 0.001 0.000 0.295 100 F C 2.009 177.738 175.800 -0.117 0.000 1.087 100 F CA 0.178 57.907 58.000 -0.453 0.000 1.365 100 F CB -0.734 37.766 39.000 -0.834 0.000 1.056 100 F HN -0.066 nan 8.300 nan 0.000 0.506 101 L N -0.532 120.749 121.223 0.098 0.000 2.131 101 L HA -0.028 4.313 4.340 0.002 0.000 0.206 101 L C 2.303 179.250 176.870 0.129 0.000 1.087 101 L CA 1.494 56.386 54.840 0.087 0.000 0.767 101 L CB -1.031 41.040 42.059 0.020 0.000 0.917 101 L HN -0.067 nan 8.230 nan 0.000 0.441 102 S N -1.189 114.599 115.700 0.147 0.000 2.382 102 S HA -0.242 4.229 4.470 0.002 0.000 0.228 102 S C 1.948 176.675 174.600 0.213 0.000 1.027 102 S CA 1.302 59.607 58.200 0.174 0.000 0.991 102 S CB -0.635 62.658 63.200 0.154 0.000 0.823 102 S HN 0.667 nan 8.310 nan 0.000 0.469 103 H N 0.240 119.394 119.070 0.140 0.000 2.326 103 H HA -0.091 4.466 4.556 0.002 0.000 0.301 103 H C 1.976 177.386 175.328 0.136 0.000 1.081 103 H CA 1.767 57.911 56.048 0.162 0.000 1.334 103 H CB -0.332 29.548 29.762 0.197 0.000 1.385 103 H HN 0.405 nan 8.280 nan 0.000 0.504 104 C N 0.896 120.211 119.300 0.024 0.000 2.419 104 C HA -0.091 4.370 4.460 0.002 0.000 0.281 104 C C 2.862 177.807 174.990 -0.075 0.000 1.336 104 C CA 0.190 59.168 59.018 -0.067 0.000 1.770 104 C CB -1.105 26.676 27.740 0.069 0.000 1.929 104 C HN 0.493 nan 8.230 nan 0.000 0.509 105 L N 0.407 121.635 121.223 0.008 0.000 2.141 105 L HA 0.004 4.345 4.340 0.002 0.000 0.209 105 L C 2.227 179.085 176.870 -0.020 0.000 1.094 105 L CA 1.643 56.503 54.840 0.033 0.000 0.763 105 L CB -0.787 41.356 42.059 0.141 0.000 0.908 105 L HN 0.315 nan 8.230 nan 0.000 0.437 106 L N -2.130 119.080 121.223 -0.021 0.000 2.095 106 L HA -0.122 4.219 4.340 0.002 0.000 0.204 106 L C 2.304 178.955 176.870 -0.365 0.000 1.080 106 L CA 0.543 55.345 54.840 -0.064 0.000 0.759 106 L CB -0.452 41.673 42.059 0.110 0.000 0.914 106 L HN 0.026 nan 8.230 nan 0.000 0.439 107 V N -0.755 118.939 119.914 -0.367 0.000 2.594 107 V HA -0.255 3.866 4.120 0.002 0.000 0.253 107 V C 2.450 178.318 176.094 -0.377 0.000 1.069 107 V CA 2.130 64.188 62.300 -0.404 0.000 1.082 107 V CB -0.982 30.617 31.823 -0.374 0.000 0.680 107 V HN 0.470 nan 8.190 nan 0.000 0.469 108 T N 0.400 114.775 114.554 -0.298 0.000 2.732 108 T HA -0.057 4.294 4.350 0.002 0.000 0.261 108 T C 1.877 176.364 174.700 -0.356 0.000 1.040 108 T CA 1.243 63.187 62.100 -0.261 0.000 1.145 108 T CB -0.266 68.510 68.868 -0.153 0.000 0.866 108 T HN 0.202 nan 8.240 nan 0.000 0.427 109 L N 1.393 122.387 121.223 -0.381 0.000 2.017 109 L HA 0.047 4.388 4.340 0.002 0.000 0.208 109 L C 2.839 179.458 176.870 -0.418 0.000 1.073 109 L CA 1.626 56.265 54.840 -0.336 0.000 0.745 109 L CB -1.236 40.732 42.059 -0.151 0.000 0.894 109 L HN 0.240 nan 8.230 nan 0.000 0.432 110 A N -1.596 120.687 122.820 -0.897 0.000 1.940 110 A HA -0.248 4.073 4.320 0.002 0.000 0.219 110 A C 2.472 179.732 177.584 -0.539 0.000 1.176 110 A CA 1.943 53.298 52.037 -1.136 0.000 0.631 110 A CB -1.301 16.808 19.000 -1.485 0.000 0.814 110 A HN 0.547 nan 8.150 nan 0.000 0.446 111 C N -1.584 117.414 119.300 -0.502 0.000 2.446 111 C HA -0.053 4.408 4.460 0.002 0.000 0.277 111 C C 2.483 177.179 174.990 -0.490 0.000 1.275 111 C CA 0.994 59.726 59.018 -0.476 0.000 1.727 111 C CB -1.357 26.048 27.740 -0.559 0.000 2.010 111 C HN 0.666 nan 8.230 nan 0.000 0.486 112 H N -1.463 117.390 119.070 -0.362 0.000 2.551 112 H HA 0.096 4.653 4.556 0.002 0.000 0.266 112 H C 0.179 175.126 175.328 -0.635 0.000 0.964 112 H CA 0.919 56.688 56.048 -0.464 0.000 1.180 112 H CB -0.010 29.407 29.762 -0.575 0.000 1.408 112 H HN 0.605 nan 8.280 nan 0.000 0.563 113 H N 0.369 119.393 119.070 -0.076 0.000 2.439 113 H HA 0.133 4.690 4.556 0.002 0.000 0.228 113 H C -1.783 173.550 175.328 0.007 0.000 1.423 113 H CA -1.472 54.563 56.048 -0.021 0.000 1.386 113 H CB 1.538 31.300 29.762 -0.001 0.000 1.641 113 H HN 0.225 nan 8.280 nan 0.000 0.508 114 P HA -0.099 nan 4.420 nan 0.000 0.217 114 P C 1.778 179.139 177.300 0.101 0.000 1.150 114 P CA 1.094 64.227 63.100 0.054 0.000 0.832 114 P CB 0.177 31.877 31.700 -0.001 0.000 0.787 115 G N 0.466 109.320 108.800 0.091 0.000 2.446 115 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 115 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 115 G C 1.032 175.986 174.900 0.090 0.000 1.168 115 G CA 1.109 46.258 45.100 0.080 0.000 0.771 115 G HN 0.208 nan 8.290 nan 0.000 0.551 116 D N -0.810 119.662 120.400 0.120 0.000 2.249 116 D HA 0.043 4.684 4.640 0.002 0.000 0.205 116 D C 0.677 177.043 176.300 0.110 0.000 0.962 116 D CA -0.104 53.948 54.000 0.087 0.000 0.860 116 D CB -0.128 40.699 40.800 0.044 0.000 0.955 116 D HN 0.225 nan 8.370 nan 0.000 0.505 117 F N 2.374 122.338 119.950 0.023 0.000 2.662 117 F HA 0.112 4.640 4.527 0.001 0.000 0.365 117 F C 0.749 176.568 175.800 0.032 0.000 1.222 117 F CA -0.331 57.679 58.000 0.015 0.000 1.315 117 F CB -0.690 38.299 39.000 -0.018 0.000 1.711 117 F HN -0.224 nan 8.300 nan 0.000 0.651 118 T N 1.092 115.594 114.554 -0.088 0.000 2.874 118 T HA 0.319 4.670 4.350 0.002 0.000 0.281 118 T C -1.553 173.068 174.700 -0.132 0.000 0.994 118 T CA -1.809 60.257 62.100 -0.057 0.000 1.015 118 T CB 1.484 70.334 68.868 -0.029 0.000 1.028 118 T HN 0.068 nan 8.240 nan 0.000 0.523 119 P HA -0.173 nan 4.420 nan 0.000 0.214 119 P C 1.770 179.020 177.300 -0.084 0.000 1.169 119 P CA 2.094 65.176 63.100 -0.029 0.000 0.908 119 P CB -0.430 31.267 31.700 -0.004 0.000 0.791 120 A N -1.001 121.778 122.820 -0.068 0.000 1.865 120 A HA -0.272 4.049 4.320 0.002 0.000 0.217 120 A C 2.281 179.815 177.584 -0.084 0.000 1.191 120 A CA 2.733 54.730 52.037 -0.066 0.000 0.623 120 A CB -1.600 17.373 19.000 -0.044 0.000 0.826 120 A HN 0.160 nan 8.150 nan 0.000 0.444 121 M N -0.400 119.138 119.600 -0.104 0.000 2.073 121 M HA -0.225 4.256 4.480 0.002 0.000 0.258 121 M C 2.026 178.236 176.300 -0.149 0.000 1.070 121 M CA 2.643 57.869 55.300 -0.123 0.000 1.103 121 M CB -0.968 31.540 32.600 -0.155 0.000 1.321 121 M HN 0.667 nan 8.290 nan 0.000 0.405 122 H N -0.705 118.113 119.070 -0.419 0.000 2.456 122 H HA -0.042 4.515 4.556 0.002 0.000 0.296 122 H C 1.618 176.858 175.328 -0.147 0.000 1.079 122 H CA 1.131 56.885 56.048 -0.490 0.000 1.322 122 H CB 0.154 29.463 29.762 -0.755 0.000 1.388 122 H HN 0.530 nan 8.280 nan 0.000 0.538 123 A N 0.542 123.229 122.820 -0.222 0.000 1.855 123 A HA -0.134 4.187 4.320 0.002 0.000 0.215 123 A C 2.645 180.204 177.584 -0.042 0.000 1.191 123 A CA 1.430 53.358 52.037 -0.182 0.000 0.613 123 A CB -0.778 18.134 19.000 -0.147 0.000 0.829 123 A HN 0.496 nan 8.150 nan 0.000 0.442 124 S N 0.312 116.001 115.700 -0.018 0.000 2.365 124 S HA -0.193 4.278 4.470 0.002 0.000 0.225 124 S C 1.854 176.524 174.600 0.117 0.000 1.039 124 S CA 1.701 59.921 58.200 0.033 0.000 1.033 124 S CB -0.612 62.592 63.200 0.006 0.000 0.887 124 S HN 0.481 nan 8.310 nan 0.000 0.447 125 L N 1.046 122.352 121.223 0.137 0.000 2.017 125 L HA -0.188 4.153 4.340 0.002 0.000 0.208 125 L C 2.527 179.589 176.870 0.320 0.000 1.073 125 L CA 1.727 56.731 54.840 0.272 0.000 0.745 125 L CB -0.689 41.546 42.059 0.293 0.000 0.894 125 L HN 0.306 nan 8.230 nan 0.000 0.432 126 D N 0.345 120.894 120.400 0.248 0.000 2.087 126 D HA -0.269 4.372 4.640 0.002 0.000 0.192 126 D C 2.194 178.574 176.300 0.134 0.000 0.993 126 D CA 1.564 55.686 54.000 0.203 0.000 0.828 126 D CB 0.003 40.878 40.800 0.126 0.000 0.968 126 D HN 0.027 nan 8.370 nan 0.000 0.448 127 K N -1.126 119.332 120.400 0.096 0.000 2.089 127 K HA -0.225 4.096 4.320 0.002 0.000 0.210 127 K C 2.173 178.827 176.600 0.089 0.000 1.048 127 K CA 1.394 57.722 56.287 0.067 0.000 0.926 127 K CB -0.474 32.058 32.500 0.053 0.000 0.714 127 K HN 0.246 nan 8.250 nan 0.000 0.448 128 F N 1.395 121.349 119.950 0.006 0.000 2.075 128 F HA -0.122 4.406 4.527 0.002 0.000 0.297 128 F C 1.607 177.397 175.800 -0.018 0.000 1.113 128 F CA 1.386 59.375 58.000 -0.018 0.000 1.218 128 F CB -0.260 38.726 39.000 -0.023 0.000 0.984 128 F HN -0.050 nan 8.300 nan 0.000 0.472 129 L N -0.042 121.100 121.223 -0.135 0.000 2.465 129 L HA -0.041 4.300 4.340 0.002 0.000 0.224 129 L C 2.589 179.354 176.870 -0.175 0.000 1.145 129 L CA 0.657 55.364 54.840 -0.221 0.000 0.834 129 L CB -1.070 41.028 42.059 0.066 0.000 0.944 129 L HN 0.285 nan 8.230 nan 0.000 0.451 130 A N 0.292 123.044 122.820 -0.114 0.000 1.897 130 A HA -0.143 4.178 4.320 0.002 0.000 0.215 130 A C 2.522 180.006 177.584 -0.167 0.000 1.181 130 A CA 1.657 53.633 52.037 -0.103 0.000 0.620 130 A CB -0.484 18.487 19.000 -0.048 0.000 0.821 130 A HN 0.451 nan 8.150 nan 0.000 0.443 131 S N -0.160 115.426 115.700 -0.191 0.000 2.406 131 S HA -0.071 4.400 4.470 0.002 0.000 0.228 131 S C 1.664 176.088 174.600 -0.293 0.000 1.020 131 S CA 1.161 59.237 58.200 -0.206 0.000 0.965 131 S CB -0.704 62.409 63.200 -0.145 0.000 0.798 131 S HN 0.222 nan 8.310 nan 0.000 0.488 132 V N 2.150 121.804 119.914 -0.434 0.000 2.407 132 V HA -0.132 3.989 4.120 0.002 0.000 0.248 132 V C 2.695 178.562 176.094 -0.379 0.000 1.055 132 V CA 1.958 63.994 62.300 -0.441 0.000 1.049 132 V CB -1.058 30.404 31.823 -0.602 0.000 0.662 132 V HN 0.507 nan 8.190 nan 0.000 0.455 133 S N -0.394 115.095 115.700 -0.353 0.000 2.368 133 S HA -0.174 4.297 4.470 0.002 0.000 0.224 133 S C 2.113 176.412 174.600 -0.501 0.000 1.029 133 S CA 1.806 59.724 58.200 -0.470 0.000 0.988 133 S CB -0.351 62.695 63.200 -0.256 0.000 0.838 133 S HN 0.667 nan 8.310 nan 0.000 0.462 134 T N 2.231 116.595 114.554 -0.317 0.000 2.622 134 T HA -0.103 4.248 4.350 0.002 0.000 0.266 134 T C 1.933 176.484 174.700 -0.250 0.000 1.047 134 T CA 1.511 63.464 62.100 -0.245 0.000 1.159 134 T CB -0.612 68.155 68.868 -0.169 0.000 0.863 134 T HN 0.149 nan 8.240 nan 0.000 0.422 135 V N 1.715 121.488 119.914 -0.235 0.000 2.332 135 V HA -0.127 3.994 4.120 0.002 0.000 0.248 135 V C 2.551 178.507 176.094 -0.230 0.000 1.055 135 V CA 1.233 63.417 62.300 -0.194 0.000 1.038 135 V CB -0.609 31.116 31.823 -0.163 0.000 0.651 135 V HN 0.422 nan 8.190 nan 0.000 0.450 136 L N 0.799 121.805 121.223 -0.362 0.000 2.127 136 L HA -0.135 4.206 4.340 0.002 0.000 0.211 136 L C 2.355 178.984 176.870 -0.402 0.000 1.089 136 L CA 2.739 57.301 54.840 -0.462 0.000 0.757 136 L CB -1.232 40.319 42.059 -0.848 0.000 0.899 136 L HN 0.685 nan 8.230 nan 0.000 0.434 137 T N -5.124 109.179 114.554 -0.419 0.000 3.145 137 T HA 0.018 4.369 4.350 0.002 0.000 0.255 137 T C 1.730 176.354 174.700 -0.127 0.000 1.039 137 T CA 0.501 62.461 62.100 -0.233 0.000 0.928 137 T CB -0.013 68.710 68.868 -0.242 0.000 1.029 137 T HN 0.303 nan 8.240 nan 0.000 0.554 138 S N 1.028 116.652 115.700 -0.126 0.000 2.423 138 S HA 0.036 4.507 4.470 0.002 0.000 0.231 138 S C 1.072 175.645 174.600 -0.044 0.000 1.014 138 S CA 0.106 58.255 58.200 -0.085 0.000 0.965 138 S CB -0.266 62.880 63.200 -0.089 0.000 0.785 138 S HN 0.386 nan 8.310 nan 0.000 0.495 139 K N 0.000 120.387 120.400 -0.021 0.000 2.780 139 K HA 0.000 4.321 4.320 0.002 0.000 0.191 139 K CA 0.000 56.293 56.287 0.011 0.000 0.838 139 K CB 0.000 32.518 32.500 0.031 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543