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 2hqt_1_T DATA FIRST_RESID 3 DATA SEQUENCE MSDLVTKFES LIISKYPVSF TKEQSAQAAQ WESVLKSGQI QPHLDQLNLV DATA SEQUENCE LRDNTFIVST LYPTSTDVHV FEVALPLIKD LVASSKDVKS TYTTYRHILR DATA SEQUENCE WIDYMQNLLE VSSTDKLEIN H 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.338 176.300 0.063 0.000 1.140 3 M CA 0.000 55.344 55.300 0.073 0.000 0.988 3 M CB 0.000 32.655 32.600 0.092 0.000 1.302 4 S N -0.319 115.424 115.700 0.072 0.000 2.596 4 S HA 0.216 4.686 4.470 0.000 0.000 0.260 4 S C 0.313 174.958 174.600 0.075 0.000 1.336 4 S CA -0.147 58.091 58.200 0.064 0.000 0.993 4 S CB 0.572 63.812 63.200 0.067 0.000 0.923 4 S HN 0.736 nan 8.310 nan 0.000 0.567 5 D N 0.456 120.893 120.400 0.062 0.000 2.144 5 D HA -0.033 4.607 4.640 0.000 0.000 0.199 5 D C 1.813 178.162 176.300 0.082 0.000 0.984 5 D CA 1.040 55.077 54.000 0.061 0.000 0.834 5 D CB -0.355 40.474 40.800 0.047 0.000 0.955 5 D HN 0.495 nan 8.370 nan 0.000 0.465 6 L N 0.121 121.404 121.223 0.100 0.000 2.093 6 L HA -0.107 4.233 4.340 0.000 0.000 0.208 6 L C 2.446 179.406 176.870 0.151 0.000 1.085 6 L CA 0.464 55.380 54.840 0.127 0.000 0.755 6 L CB -0.185 41.969 42.059 0.157 0.000 0.904 6 L HN -0.055 nan 8.230 nan 0.000 0.435 7 V N -0.640 119.371 119.914 0.161 0.000 2.379 7 V HA -0.235 3.886 4.120 0.000 0.000 0.245 7 V C 2.540 178.750 176.094 0.194 0.000 1.044 7 V CA 2.149 64.571 62.300 0.204 0.000 1.036 7 V CB -0.565 31.392 31.823 0.223 0.000 0.664 7 V HN 0.463 nan 8.190 nan 0.000 0.453 8 T N -0.044 114.586 114.554 0.128 0.000 2.684 8 T HA -0.263 4.087 4.350 0.000 0.000 0.267 8 T C 1.989 176.732 174.700 0.071 0.000 1.036 8 T CA 1.987 64.138 62.100 0.084 0.000 1.148 8 T CB -0.248 68.655 68.868 0.058 0.000 0.863 8 T HN 0.342 nan 8.240 nan 0.000 0.436 9 K N 1.136 121.586 120.400 0.083 0.000 2.032 9 K HA -0.091 4.229 4.320 0.000 0.000 0.209 9 K C 1.865 178.512 176.600 0.078 0.000 1.048 9 K CA 1.375 57.701 56.287 0.064 0.000 0.927 9 K CB -0.943 31.598 32.500 0.068 0.000 0.712 9 K HN 0.303 nan 8.250 nan 0.000 0.441 10 F N 1.921 121.857 119.950 -0.024 0.000 2.091 10 F HA -0.150 4.377 4.527 0.000 0.000 0.299 10 F C 1.706 177.483 175.800 -0.039 0.000 1.103 10 F CA 2.004 59.978 58.000 -0.043 0.000 1.228 10 F CB -0.325 38.648 39.000 -0.045 0.000 0.984 10 F HN 0.214 nan 8.300 nan 0.000 0.477 11 E N -0.458 119.683 120.200 -0.099 0.000 2.338 11 E HA -0.151 4.199 4.350 0.000 0.000 0.197 11 E C 2.142 178.631 176.600 -0.185 0.000 1.007 11 E CA 0.962 57.239 56.400 -0.207 0.000 0.849 11 E CB -0.243 29.437 29.700 -0.034 0.000 0.774 11 E HN 0.514 nan 8.360 nan 0.000 0.506 12 S N -0.048 115.575 115.700 -0.129 0.000 2.562 12 S HA 0.036 4.506 4.470 0.000 0.000 0.221 12 S C 0.841 175.358 174.600 -0.138 0.000 0.975 12 S CA -0.119 58.018 58.200 -0.105 0.000 0.918 12 S CB -0.088 63.078 63.200 -0.057 0.000 0.772 12 S HN 0.026 nan 8.310 nan 0.000 0.531 13 L N 1.187 122.284 121.223 -0.211 0.000 2.334 13 L HA 0.451 4.792 4.340 0.000 0.000 0.277 13 L C 1.414 178.134 176.870 -0.250 0.000 1.075 13 L CA -0.617 54.095 54.840 -0.213 0.000 0.804 13 L CB 0.714 42.638 42.059 -0.225 0.000 1.174 13 L HN 0.046 nan 8.230 nan 0.000 0.438 14 I N 3.232 123.690 120.570 -0.187 0.000 2.286 14 I HA -0.262 3.908 4.170 0.000 0.000 0.248 14 I C 2.128 178.118 176.117 -0.211 0.000 1.115 14 I CA 1.495 62.691 61.300 -0.174 0.000 1.392 14 I CB -0.078 37.845 38.000 -0.128 0.000 1.065 14 I HN 0.685 nan 8.210 nan 0.000 0.418 15 I N -1.038 119.375 120.570 -0.262 0.000 2.657 15 I HA -0.186 3.984 4.170 0.000 0.000 0.261 15 I C 2.250 178.216 176.117 -0.252 0.000 1.212 15 I CA 1.434 62.540 61.300 -0.324 0.000 1.453 15 I CB -1.142 36.631 38.000 -0.378 0.000 1.092 15 I HN 0.333 nan 8.210 nan 0.000 0.452 16 S N 1.210 116.654 115.700 -0.425 0.000 2.481 16 S HA -0.043 4.427 4.470 0.000 0.000 0.231 16 S C 1.662 176.124 174.600 -0.230 0.000 0.996 16 S CA 0.537 58.398 58.200 -0.565 0.000 0.942 16 S CB -0.318 62.242 63.200 -1.068 0.000 0.768 16 S HN 0.567 nan 8.310 nan 0.000 0.520 17 K N -0.097 120.205 120.400 -0.162 0.000 2.358 17 K HA 0.282 4.602 4.320 0.000 0.000 0.197 17 K C -0.228 176.351 176.600 -0.035 0.000 1.025 17 K CA -0.344 55.886 56.287 -0.095 0.000 1.104 17 K CB 0.104 32.538 32.500 -0.110 0.000 0.855 17 K HN 0.524 nan 8.250 nan 0.000 0.531 18 Y N 2.321 122.543 120.300 -0.130 0.000 2.442 18 Y HA 0.017 4.567 4.550 0.000 0.000 0.330 18 Y C -1.338 174.542 175.900 -0.033 0.000 1.129 18 Y CA -1.865 56.191 58.100 -0.073 0.000 1.365 18 Y CB 0.758 39.178 38.460 -0.068 0.000 1.233 18 Y HN 0.024 nan 8.280 nan 0.000 0.529 19 P HA -0.108 nan 4.420 nan 0.000 0.211 19 P C -0.604 176.739 177.300 0.071 0.000 1.179 19 P CA 1.239 64.313 63.100 -0.044 0.000 0.910 19 P CB 0.260 31.870 31.700 -0.150 0.000 0.785 20 V N -3.495 116.543 119.914 0.206 0.000 2.059 20 V HA 0.016 4.136 4.120 0.000 0.000 0.355 20 V C -1.274 174.887 176.094 0.112 0.000 1.602 20 V CA -0.340 62.017 62.300 0.096 0.000 0.862 20 V CB -0.924 30.808 31.823 -0.152 0.000 1.121 20 V HN 0.538 nan 8.190 nan 0.000 0.178 21 S N 0.132 115.903 115.700 0.119 0.000 2.609 21 S HA 0.682 5.152 4.470 0.000 0.000 0.250 21 S C -0.812 173.904 174.600 0.195 0.000 1.112 21 S CA -0.620 57.627 58.200 0.078 0.000 1.102 21 S CB 0.805 64.048 63.200 0.073 0.000 1.124 21 S HN 0.839 nan 8.310 nan 0.000 0.460 22 F N 2.698 122.693 119.950 0.075 0.000 2.669 22 F HA 0.040 4.567 4.527 0.000 0.000 0.344 22 F C 1.982 177.814 175.800 0.052 0.000 1.161 22 F CA 0.442 58.481 58.000 0.065 0.000 1.377 22 F CB 0.719 39.757 39.000 0.064 0.000 1.047 22 F HN 0.694 nan 8.300 nan 0.000 0.627 23 T N -0.169 114.522 114.554 0.227 0.000 2.849 23 T HA 0.232 4.582 4.350 0.000 0.000 0.276 23 T C 0.717 175.467 174.700 0.083 0.000 0.971 23 T CA -0.928 61.241 62.100 0.116 0.000 0.949 23 T CB 1.285 70.190 68.868 0.062 0.000 1.093 23 T HN 0.443 nan 8.240 nan 0.000 0.545 24 K N 0.775 121.205 120.400 0.051 0.000 2.057 24 K HA -0.101 4.219 4.320 0.000 0.000 0.207 24 K C 2.229 178.827 176.600 -0.004 0.000 1.049 24 K CA 1.478 57.784 56.287 0.033 0.000 0.931 24 K CB -0.443 32.071 32.500 0.025 0.000 0.714 24 K HN 0.770 nan 8.250 nan 0.000 0.440 25 E N 1.927 122.115 120.200 -0.020 0.000 2.077 25 E HA -0.275 4.075 4.350 0.000 0.000 0.193 25 E C 2.030 178.567 176.600 -0.105 0.000 0.989 25 E CA 1.392 57.763 56.400 -0.049 0.000 0.800 25 E CB -0.442 29.235 29.700 -0.038 0.000 0.746 25 E HN 0.509 nan 8.360 nan 0.000 0.452 26 Q N 0.859 120.561 119.800 -0.162 0.000 2.016 26 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 26 Q C 2.540 178.244 176.000 -0.494 0.000 0.978 26 Q CA 1.598 57.154 55.803 -0.412 0.000 0.833 26 Q CB -0.080 28.306 28.738 -0.587 0.000 0.895 26 Q HN 0.183 nan 8.270 nan 0.000 0.427 27 S N 0.665 116.213 115.700 -0.253 0.000 2.368 27 S HA -0.275 4.195 4.470 0.000 0.000 0.226 27 S C 2.018 176.606 174.600 -0.020 0.000 1.044 27 S CA 1.335 59.535 58.200 -0.000 0.000 1.062 27 S CB -0.422 62.863 63.200 0.141 0.000 0.931 27 S HN 0.532 nan 8.310 nan 0.000 0.440 28 A N 0.843 123.639 122.820 -0.039 0.000 1.933 28 A HA -0.177 4.143 4.320 0.000 0.000 0.218 28 A C 2.084 179.630 177.584 -0.063 0.000 1.175 28 A CA 1.491 53.505 52.037 -0.038 0.000 0.628 28 A CB -0.552 18.424 19.000 -0.040 0.000 0.814 28 A HN 0.604 nan 8.150 nan 0.000 0.444 29 Q N -0.809 118.940 119.800 -0.084 0.000 2.123 29 Q HA -0.033 4.307 4.340 0.000 0.000 0.199 29 Q C 2.445 178.481 176.000 0.060 0.000 0.966 29 Q CA 1.108 56.879 55.803 -0.054 0.000 0.845 29 Q CB -0.343 28.380 28.738 -0.024 0.000 0.907 29 Q HN 0.681 nan 8.270 nan 0.000 0.439 30 A N 1.365 124.197 122.820 0.020 0.000 1.902 30 A HA -0.136 4.184 4.320 0.000 0.000 0.217 30 A C 2.325 179.998 177.584 0.148 0.000 1.181 30 A CA 1.627 53.747 52.037 0.139 0.000 0.623 30 A CB -0.753 18.338 19.000 0.151 0.000 0.818 30 A HN 0.388 nan 8.150 nan 0.000 0.443 31 A N 0.335 123.200 122.820 0.076 0.000 1.933 31 A HA -0.215 4.105 4.320 0.000 0.000 0.218 31 A C 2.188 179.772 177.584 0.001 0.000 1.175 31 A CA 1.937 54.005 52.037 0.052 0.000 0.628 31 A CB -0.699 18.319 19.000 0.030 0.000 0.814 31 A HN 0.799 nan 8.150 nan 0.000 0.444 32 Q N -1.861 117.891 119.800 -0.080 0.000 2.079 32 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 32 Q C 1.884 177.724 176.000 -0.267 0.000 0.974 32 Q CA 1.621 57.289 55.803 -0.225 0.000 0.840 32 Q CB -0.672 27.844 28.738 -0.370 0.000 0.898 32 Q HN 0.745 nan 8.270 nan 0.000 0.430 33 W N 1.342 122.597 121.300 -0.075 0.000 2.402 33 W HA -0.074 4.586 4.660 0.000 0.000 0.286 33 W C 2.973 179.471 176.519 -0.036 0.000 1.221 33 W CA 1.459 58.758 57.345 -0.077 0.000 1.257 33 W CB -0.328 29.108 29.460 -0.040 0.000 1.120 33 W HN 0.531 nan 8.180 nan 0.000 0.551 34 E N 0.571 120.892 120.200 0.201 0.000 2.038 34 E HA -0.271 4.079 4.350 0.000 0.000 0.195 34 E C 1.798 178.434 176.600 0.059 0.000 1.000 34 E CA 2.372 58.853 56.400 0.135 0.000 0.803 34 E CB -1.321 28.450 29.700 0.118 0.000 0.750 34 E HN 0.366 nan 8.360 nan 0.000 0.448 35 S N 0.222 115.926 115.700 0.006 0.000 2.399 35 S HA -0.118 4.352 4.470 0.000 0.000 0.231 35 S C 2.257 176.834 174.600 -0.039 0.000 1.022 35 S CA 1.246 59.432 58.200 -0.023 0.000 0.983 35 S CB -0.425 62.746 63.200 -0.048 0.000 0.803 35 S HN 0.376 nan 8.310 nan 0.000 0.480 36 V N 2.467 122.329 119.914 -0.087 0.000 2.287 36 V HA -0.172 3.948 4.120 0.000 0.000 0.248 36 V C 2.547 178.655 176.094 0.024 0.000 1.053 36 V CA 1.906 64.141 62.300 -0.108 0.000 1.027 36 V CB -0.925 30.749 31.823 -0.249 0.000 0.646 36 V HN 0.441 nan 8.190 nan 0.000 0.447 37 L N -0.587 120.680 121.223 0.075 0.000 2.012 37 L HA -0.232 4.108 4.340 0.000 0.000 0.210 37 L C 2.617 179.508 176.870 0.035 0.000 1.073 37 L CA 1.871 56.754 54.840 0.073 0.000 0.748 37 L CB -0.650 41.459 42.059 0.083 0.000 0.891 37 L HN 0.258 nan 8.230 nan 0.000 0.431 38 K N -0.153 120.260 120.400 0.022 0.000 2.103 38 K HA -0.149 4.171 4.320 0.000 0.000 0.207 38 K C 2.110 178.718 176.600 0.013 0.000 1.048 38 K CA 1.753 58.046 56.287 0.010 0.000 0.930 38 K CB -0.162 32.341 32.500 0.006 0.000 0.716 38 K HN 0.401 nan 8.250 nan 0.000 0.444 39 S N -0.647 115.064 115.700 0.017 0.000 2.603 39 S HA 0.097 4.567 4.470 0.000 0.000 0.220 39 S C 1.200 175.820 174.600 0.033 0.000 0.967 39 S CA 0.278 58.492 58.200 0.023 0.000 0.920 39 S CB 0.315 63.529 63.200 0.024 0.000 0.773 39 S HN 0.403 nan 8.310 nan 0.000 0.529 40 G N 0.006 108.828 108.800 0.038 0.000 2.246 40 G HA2 -0.172 3.788 3.960 0.000 0.000 0.273 40 G HA3 -0.172 3.788 3.960 0.000 0.000 0.273 40 G C 0.351 175.292 174.900 0.068 0.000 1.055 40 G CA 0.390 45.517 45.100 0.045 0.000 0.851 40 G HN 1.229 nan 8.290 nan 0.000 0.500 41 Q N -0.297 119.561 119.800 0.097 0.000 2.186 41 Q HA 0.670 5.010 4.340 0.000 0.000 0.241 41 Q C 1.976 178.128 176.000 0.253 0.000 0.849 41 Q CA 0.410 56.309 55.803 0.159 0.000 1.053 41 Q CB -0.077 28.772 28.738 0.186 0.000 1.146 41 Q HN 0.568 nan 8.270 nan 0.000 0.475 42 I N 0.067 120.749 120.570 0.186 0.000 2.226 42 I HA -0.298 3.872 4.170 0.000 0.000 0.245 42 I C 2.558 178.795 176.117 0.201 0.000 1.100 42 I CA 2.079 63.512 61.300 0.222 0.000 1.374 42 I CB -0.732 37.360 38.000 0.153 0.000 1.057 42 I HN 0.683 nan 8.210 nan 0.000 0.413 43 Q N 1.474 121.348 119.800 0.123 0.000 2.030 43 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 43 Q C -0.717 175.336 176.000 0.089 0.000 0.986 43 Q CA 2.488 58.339 55.803 0.081 0.000 0.843 43 Q CB -0.797 27.969 28.738 0.047 0.000 0.904 43 Q HN 0.288 nan 8.270 nan 0.000 0.420 44 P HA -0.135 nan 4.420 nan 0.000 0.228 44 P C -0.200 177.040 177.300 -0.099 0.000 1.151 44 P CA 1.405 64.491 63.100 -0.024 0.000 0.770 44 P CB -0.097 31.553 31.700 -0.082 0.000 0.786 45 H N -1.629 117.501 119.070 0.100 0.000 2.517 45 H HA 0.245 4.801 4.556 0.000 0.000 0.282 45 H C 1.873 177.329 175.328 0.214 0.000 1.023 45 H CA -0.108 56.028 56.048 0.145 0.000 1.169 45 H CB -0.418 29.452 29.762 0.178 0.000 1.454 45 H HN 0.017 nan 8.280 nan 0.000 0.556 46 L N -0.109 121.256 121.223 0.236 0.000 2.056 46 L HA -0.162 4.178 4.340 0.000 0.000 0.207 46 L C 1.670 178.703 176.870 0.272 0.000 1.078 46 L CA 1.079 56.045 54.840 0.210 0.000 0.749 46 L CB -0.057 42.075 42.059 0.122 0.000 0.901 46 L HN 0.318 nan 8.230 nan 0.000 0.433 47 D N -0.302 120.247 120.400 0.248 0.000 2.104 47 D HA -0.267 4.373 4.640 0.000 0.000 0.194 47 D C 2.070 178.470 176.300 0.167 0.000 0.994 47 D CA 1.234 55.347 54.000 0.189 0.000 0.830 47 D CB -0.191 40.673 40.800 0.106 0.000 0.959 47 D HN 0.326 nan 8.370 nan 0.000 0.452 48 Q N -0.245 119.660 119.800 0.175 0.000 2.061 48 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 48 Q C 2.224 178.386 176.000 0.271 0.000 0.984 48 Q CA 0.932 56.858 55.803 0.205 0.000 0.846 48 Q CB -0.195 28.681 28.738 0.229 0.000 0.902 48 Q HN 0.170 nan 8.270 nan 0.000 0.421 49 L N 1.403 122.826 121.223 0.333 0.000 2.042 49 L HA -0.218 4.122 4.340 0.000 0.000 0.210 49 L C 1.967 178.852 176.870 0.024 0.000 1.076 49 L CA 2.026 56.939 54.840 0.122 0.000 0.749 49 L CB -0.866 41.160 42.059 -0.055 0.000 0.893 49 L HN 0.340 nan 8.230 nan 0.000 0.432 50 N N -0.803 117.975 118.700 0.129 0.000 2.188 50 N HA -0.198 4.542 4.740 0.000 0.000 0.184 50 N C 1.941 177.551 175.510 0.167 0.000 1.018 50 N CA 1.347 54.507 53.050 0.183 0.000 0.858 50 N CB -0.011 38.635 38.487 0.265 0.000 0.989 50 N HN 0.365 nan 8.380 nan 0.000 0.426 51 L N 1.263 122.556 121.223 0.117 0.000 2.056 51 L HA -0.049 4.291 4.340 0.000 0.000 0.207 51 L C 2.235 179.097 176.870 -0.013 0.000 1.078 51 L CA 1.164 56.033 54.840 0.049 0.000 0.749 51 L CB -0.731 41.359 42.059 0.051 0.000 0.901 51 L HN -0.077 nan 8.230 nan 0.000 0.433 52 V N -0.095 119.830 119.914 0.018 0.000 2.287 52 V HA -0.323 3.797 4.120 0.000 0.000 0.248 52 V C 2.525 178.555 176.094 -0.107 0.000 1.053 52 V CA 2.232 64.519 62.300 -0.022 0.000 1.027 52 V CB -0.572 31.274 31.823 0.038 0.000 0.646 52 V HN 0.449 nan 8.190 nan 0.000 0.447 53 L N -0.653 120.489 121.223 -0.136 0.000 2.395 53 L HA -0.056 4.284 4.340 0.000 0.000 0.218 53 L C 2.595 179.374 176.870 -0.150 0.000 1.130 53 L CA 0.810 55.551 54.840 -0.165 0.000 0.826 53 L CB -0.545 41.398 42.059 -0.192 0.000 0.941 53 L HN 0.272 nan 8.230 nan 0.000 0.451 54 R N 0.479 120.817 120.500 -0.270 0.000 2.083 54 R HA -0.190 4.150 4.340 0.000 0.000 0.237 54 R C 1.036 177.135 176.300 -0.335 0.000 1.137 54 R CA 1.991 57.709 56.100 -0.637 0.000 0.951 54 R CB 0.063 29.952 30.300 -0.686 0.000 0.851 54 R HN 0.314 nan 8.270 nan 0.000 0.434 55 D N -0.670 119.599 120.400 -0.218 0.000 2.407 55 D HA 0.117 4.757 4.640 0.000 0.000 0.208 55 D C -0.450 175.769 176.300 -0.135 0.000 1.083 55 D CA 0.265 54.172 54.000 -0.155 0.000 0.844 55 D CB 0.355 41.084 40.800 -0.118 0.000 0.967 55 D HN 0.163 nan 8.370 nan 0.000 0.506 56 N N -0.173 118.436 118.700 -0.152 0.000 2.296 56 N HA 0.144 4.884 4.740 0.000 0.000 0.294 56 N C 0.597 175.969 175.510 -0.230 0.000 1.033 56 N CA -0.142 52.812 53.050 -0.159 0.000 0.839 56 N CB 2.378 40.792 38.487 -0.122 0.000 1.395 56 N HN -0.271 nan 8.380 nan 0.000 0.479 57 T N 0.938 115.304 114.554 -0.313 0.000 2.708 57 T HA 0.013 4.363 4.350 0.000 0.000 0.266 57 T C 0.372 174.597 174.700 -0.791 0.000 1.037 57 T CA 1.538 63.282 62.100 -0.594 0.000 1.146 57 T CB -0.083 68.334 68.868 -0.751 0.000 0.865 57 T HN 0.404 nan 8.240 nan 0.000 0.435 58 F N -1.289 118.595 119.950 -0.109 0.000 2.618 58 F HA 0.500 5.027 4.527 0.000 0.000 0.332 58 F C 1.225 176.937 175.800 -0.147 0.000 1.061 58 F CA -1.193 56.764 58.000 -0.070 0.000 0.974 58 F CB 1.197 40.172 39.000 -0.043 0.000 1.310 58 F HN -0.205 nan 8.300 nan 0.000 0.491 59 I N 0.627 121.196 120.570 -0.001 0.000 2.208 59 I HA -0.181 3.989 4.170 0.000 0.000 0.245 59 I C 1.145 177.215 176.117 -0.080 0.000 1.097 59 I CA 1.218 62.385 61.300 -0.223 0.000 1.363 59 I CB -0.243 37.480 38.000 -0.462 0.000 1.051 59 I HN 0.295 nan 8.210 nan 0.000 0.413 60 V N 0.127 120.037 119.914 -0.006 0.000 3.170 60 V HA 0.173 4.293 4.120 0.000 0.000 0.354 60 V C 0.672 176.757 176.094 -0.015 0.000 1.350 60 V CA 0.045 62.320 62.300 -0.042 0.000 1.244 60 V CB -0.442 31.299 31.823 -0.137 0.000 1.222 60 V HN 0.483 nan 8.190 nan 0.000 0.478 61 S N 0.803 116.517 115.700 0.023 0.000 3.748 61 S HA -0.153 4.317 4.470 0.000 0.000 0.329 61 S C 0.640 175.277 174.600 0.062 0.000 1.104 61 S CA 0.982 59.192 58.200 0.016 0.000 0.954 61 S CB -1.631 61.560 63.200 -0.014 0.000 0.910 61 S HN 0.973 nan 8.310 nan 0.000 0.494 62 T N -1.536 113.097 114.554 0.132 0.000 2.948 62 T HA 0.754 5.104 4.350 0.000 0.000 0.285 62 T C 1.259 175.988 174.700 0.048 0.000 1.019 62 T CA -1.089 61.082 62.100 0.119 0.000 1.013 62 T CB 1.061 70.035 68.868 0.176 0.000 1.117 62 T HN 0.079 nan 8.240 nan 0.000 0.533 63 L N -0.717 120.392 121.223 -0.191 0.000 2.217 63 L HA 0.185 4.525 4.340 0.000 0.000 0.211 63 L C -0.079 176.272 176.870 -0.864 0.000 1.107 63 L CA 0.820 55.327 54.840 -0.555 0.000 0.783 63 L CB -0.239 41.307 42.059 -0.855 0.000 0.919 63 L HN 0.612 nan 8.230 nan 0.000 0.442 64 Y N -1.995 118.233 120.300 -0.119 0.000 2.576 64 Y HA 0.415 4.965 4.550 0.000 0.000 0.346 64 Y C -2.249 173.237 175.900 -0.690 0.000 1.018 64 Y CA -2.985 54.892 58.100 -0.371 0.000 1.050 64 Y CB 0.778 39.081 38.460 -0.263 0.000 1.280 64 Y HN -0.274 nan 8.280 nan 0.000 0.474 65 P HA 0.055 nan 4.420 nan 0.000 0.268 65 P C -0.370 176.859 177.300 -0.118 0.000 1.208 65 P CA 0.031 62.763 63.100 -0.614 0.000 0.777 65 P CB 0.541 31.993 31.700 -0.414 0.000 0.875 66 T N -3.108 111.359 114.554 -0.146 0.000 2.910 66 T HA 0.315 4.665 4.350 0.000 0.000 0.287 66 T C 1.301 175.751 174.700 -0.417 0.000 1.050 66 T CA -0.176 61.894 62.100 -0.050 0.000 1.011 66 T CB 0.679 69.635 68.868 0.145 0.000 1.195 66 T HN 0.282 nan 8.240 nan 0.000 0.540 67 S N 0.022 115.514 115.700 -0.346 0.000 2.440 67 S HA -0.170 4.300 4.470 0.000 0.000 0.240 67 S C 1.813 176.063 174.600 -0.583 0.000 1.014 67 S CA 1.692 59.525 58.200 -0.612 0.000 0.980 67 S CB -1.531 61.434 63.200 -0.391 0.000 0.775 67 S HN 0.803 nan 8.310 nan 0.000 0.499 68 T N 2.560 117.003 114.554 -0.186 0.000 2.708 68 T HA -0.103 4.247 4.350 0.000 0.000 0.266 68 T C 1.489 176.166 174.700 -0.039 0.000 1.037 68 T CA 1.504 63.585 62.100 -0.031 0.000 1.146 68 T CB -0.557 68.346 68.868 0.059 0.000 0.865 68 T HN 0.515 nan 8.240 nan 0.000 0.435 69 D N 0.856 121.231 120.400 -0.042 0.000 2.123 69 D HA -0.078 4.562 4.640 0.000 0.000 0.196 69 D C 2.260 178.624 176.300 0.108 0.000 0.992 69 D CA 0.964 55.067 54.000 0.172 0.000 0.833 69 D CB -0.168 40.727 40.800 0.158 0.000 0.954 69 D HN 0.217 nan 8.370 nan 0.000 0.455 70 V N 1.053 120.837 119.914 -0.217 0.000 2.307 70 V HA -0.231 3.889 4.120 0.000 0.000 0.245 70 V C 2.083 178.240 176.094 0.104 0.000 1.045 70 V CA 1.687 63.881 62.300 -0.176 0.000 1.024 70 V CB -0.703 30.829 31.823 -0.485 0.000 0.651 70 V HN 0.286 nan 8.190 nan 0.000 0.449 71 H N -0.974 118.115 119.070 0.033 0.000 2.357 71 H HA -0.089 4.467 4.556 0.000 0.000 0.301 71 H C 2.277 177.667 175.328 0.103 0.000 1.082 71 H CA 1.272 57.359 56.048 0.065 0.000 1.342 71 H CB 0.048 29.844 29.762 0.057 0.000 1.389 71 H HN 0.258 nan 8.280 nan 0.000 0.511 72 V N 0.825 120.891 119.914 0.253 0.000 2.358 72 V HA -0.238 3.882 4.120 0.000 0.000 0.246 72 V C 2.088 178.383 176.094 0.335 0.000 1.047 72 V CA 1.586 64.011 62.300 0.208 0.000 1.035 72 V CB -0.616 31.210 31.823 0.005 0.000 0.658 72 V HN 0.331 nan 8.190 nan 0.000 0.452 73 F N 1.505 121.624 119.950 0.282 0.000 2.126 73 F HA -0.228 4.299 4.527 0.000 0.000 0.299 73 F C 2.442 178.258 175.800 0.025 0.000 1.096 73 F CA 2.302 60.341 58.000 0.066 0.000 1.255 73 F CB -0.269 38.562 39.000 -0.282 0.000 0.997 73 F HN 0.240 nan 8.300 nan 0.000 0.479 74 E N -0.334 119.858 120.200 -0.014 0.000 2.160 74 E HA -0.180 4.170 4.350 0.000 0.000 0.195 74 E C 1.995 178.510 176.600 -0.142 0.000 0.991 74 E CA 1.624 57.959 56.400 -0.108 0.000 0.810 74 E CB -0.083 29.654 29.700 0.060 0.000 0.742 74 E HN 0.380 nan 8.360 nan 0.000 0.466 75 V N 0.188 120.068 119.914 -0.057 0.000 2.685 75 V HA 0.016 4.136 4.120 0.000 0.000 0.244 75 V C 2.189 178.245 176.094 -0.063 0.000 1.054 75 V CA 1.175 63.451 62.300 -0.041 0.000 1.076 75 V CB 0.108 31.944 31.823 0.022 0.000 0.725 75 V HN 0.371 nan 8.190 nan 0.000 0.467 76 A N 0.225 123.022 122.820 -0.039 0.000 1.930 76 A HA -0.142 4.178 4.320 0.000 0.000 0.217 76 A C 2.102 179.625 177.584 -0.102 0.000 1.175 76 A CA 1.827 53.863 52.037 -0.003 0.000 0.627 76 A CB -0.483 18.637 19.000 0.199 0.000 0.815 76 A HN 0.423 nan 8.150 nan 0.000 0.443 77 L N 0.990 122.028 121.223 -0.308 0.000 1.956 77 L HA -0.098 4.242 4.340 0.000 0.000 0.216 77 L C -0.599 176.163 176.870 -0.180 0.000 1.073 77 L CA 2.953 57.587 54.840 -0.342 0.000 0.762 77 L CB -1.335 40.291 42.059 -0.722 0.000 0.889 77 L HN 0.216 nan 8.230 nan 0.000 0.433 78 P HA -0.214 nan 4.420 nan 0.000 0.216 78 P C 2.319 179.577 177.300 -0.071 0.000 1.150 78 P CA 1.644 64.685 63.100 -0.098 0.000 0.837 78 P CB -0.176 31.472 31.700 -0.086 0.000 0.786 79 L N -1.068 120.111 121.223 -0.073 0.000 1.994 79 L HA -0.177 4.163 4.340 0.000 0.000 0.208 79 L C 2.475 179.298 176.870 -0.079 0.000 1.071 79 L CA 1.674 56.476 54.840 -0.063 0.000 0.745 79 L CB -0.599 41.425 42.059 -0.059 0.000 0.892 79 L HN -0.133 nan 8.230 nan 0.000 0.431 80 I N 0.141 120.657 120.570 -0.091 0.000 2.252 80 I HA -0.301 3.869 4.170 0.000 0.000 0.245 80 I C 2.495 178.591 176.117 -0.035 0.000 1.102 80 I CA 1.342 62.585 61.300 -0.095 0.000 1.385 80 I CB -0.488 37.474 38.000 -0.063 0.000 1.064 80 I HN 0.192 nan 8.210 nan 0.000 0.414 81 K N 0.473 120.858 120.400 -0.025 0.000 2.103 81 K HA -0.214 4.106 4.320 0.000 0.000 0.207 81 K C 1.618 178.212 176.600 -0.009 0.000 1.048 81 K CA 1.710 57.996 56.287 -0.003 0.000 0.930 81 K CB -0.053 32.440 32.500 -0.013 0.000 0.716 81 K HN 0.279 nan 8.250 nan 0.000 0.444 82 D N 0.210 120.596 120.400 -0.023 0.000 2.162 82 D HA -0.084 4.556 4.640 0.000 0.000 0.203 82 D C 1.885 178.174 176.300 -0.019 0.000 0.967 82 D CA 0.642 54.631 54.000 -0.020 0.000 0.840 82 D CB 0.089 40.876 40.800 -0.022 0.000 0.972 82 D HN 0.110 nan 8.370 nan 0.000 0.482 83 L N 0.778 121.985 121.223 -0.027 0.000 2.012 83 L HA -0.149 4.191 4.340 0.000 0.000 0.210 83 L C 2.592 179.450 176.870 -0.020 0.000 1.073 83 L CA 1.023 55.853 54.840 -0.016 0.000 0.748 83 L CB -1.083 40.958 42.059 -0.030 0.000 0.891 83 L HN -0.070 nan 8.230 nan 0.000 0.431 84 V N -0.312 119.587 119.914 -0.026 0.000 2.295 84 V HA -0.306 3.814 4.120 0.000 0.000 0.246 84 V C 2.685 178.751 176.094 -0.047 0.000 1.049 84 V CA 1.693 63.957 62.300 -0.060 0.000 1.024 84 V CB -1.175 30.643 31.823 -0.008 0.000 0.648 84 V HN 0.508 nan 8.190 nan 0.000 0.447 85 A N 0.480 123.289 122.820 -0.017 0.000 1.972 85 A HA -0.146 4.174 4.320 0.000 0.000 0.219 85 A C 2.225 179.800 177.584 -0.015 0.000 1.169 85 A CA 1.979 54.010 52.037 -0.010 0.000 0.635 85 A CB -0.469 18.529 19.000 -0.003 0.000 0.810 85 A HN 0.695 nan 8.150 nan 0.000 0.446 86 S N -1.049 114.641 115.700 -0.017 0.000 2.572 86 S HA 0.279 4.749 4.470 0.000 0.000 0.228 86 S C 0.563 175.152 174.600 -0.018 0.000 0.963 86 S CA 0.266 58.458 58.200 -0.014 0.000 0.939 86 S CB -0.324 62.871 63.200 -0.008 0.000 0.804 86 S HN 0.309 nan 8.310 nan 0.000 0.480 87 S N 1.872 117.552 115.700 -0.033 0.000 2.531 87 S HA 0.233 4.703 4.470 0.000 0.000 0.279 87 S C 1.187 175.764 174.600 -0.037 0.000 1.305 87 S CA -0.605 57.568 58.200 -0.044 0.000 1.058 87 S CB 0.396 63.541 63.200 -0.092 0.000 0.899 87 S HN 0.250 nan 8.310 nan 0.000 0.493 88 K N 2.621 123.004 120.400 -0.029 0.000 2.211 88 K HA 0.037 4.357 4.320 0.000 0.000 0.203 88 K C 0.299 176.881 176.600 -0.030 0.000 1.050 88 K CA 0.838 57.111 56.287 -0.024 0.000 0.945 88 K CB -0.134 32.355 32.500 -0.018 0.000 0.732 88 K HN 0.676 nan 8.250 nan 0.000 0.451 89 D N 0.138 120.510 120.400 -0.046 0.000 2.318 89 D HA -0.005 4.635 4.640 0.000 0.000 0.233 89 D C 0.300 176.544 176.300 -0.094 0.000 1.348 89 D CA -0.102 53.868 54.000 -0.050 0.000 0.983 89 D CB 1.311 42.090 40.800 -0.036 0.000 1.416 89 D HN -0.245 nan 8.370 nan 0.000 0.558 90 V N 4.730 124.572 119.914 -0.120 0.000 2.407 90 V HA -0.181 3.939 4.120 0.000 0.000 0.248 90 V C 2.339 178.228 176.094 -0.342 0.000 1.055 90 V CA 2.254 64.383 62.300 -0.284 0.000 1.049 90 V CB -0.217 31.444 31.823 -0.271 0.000 0.662 90 V HN 0.507 nan 8.190 nan 0.000 0.455 91 K N 0.385 120.738 120.400 -0.079 0.000 2.097 91 K HA -0.186 4.134 4.320 0.000 0.000 0.206 91 K C 2.309 178.917 176.600 0.014 0.000 1.049 91 K CA 1.983 58.306 56.287 0.060 0.000 0.933 91 K CB -0.357 32.189 32.500 0.077 0.000 0.717 91 K HN 0.699 nan 8.250 nan 0.000 0.442 92 S N -0.487 115.189 115.700 -0.040 0.000 2.402 92 S HA -0.100 4.370 4.470 0.000 0.000 0.229 92 S C 1.807 176.361 174.600 -0.077 0.000 1.021 92 S CA 1.573 59.745 58.200 -0.048 0.000 0.974 92 S CB -0.481 62.691 63.200 -0.048 0.000 0.800 92 S HN 0.348 nan 8.310 nan 0.000 0.484 93 T N 1.037 115.523 114.554 -0.113 0.000 2.812 93 T HA 0.021 4.371 4.350 0.000 0.000 0.264 93 T C 1.401 176.113 174.700 0.020 0.000 1.042 93 T CA 1.388 63.444 62.100 -0.073 0.000 1.140 93 T CB -0.541 68.257 68.868 -0.116 0.000 0.870 93 T HN 0.454 nan 8.240 nan 0.000 0.445 94 Y N 2.239 122.573 120.300 0.057 0.000 2.165 94 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 94 Y C 3.142 179.037 175.900 -0.008 0.000 1.155 94 Y CA 1.083 59.213 58.100 0.049 0.000 1.164 94 Y CB -1.621 36.857 38.460 0.030 0.000 0.978 94 Y HN 0.372 nan 8.280 nan 0.000 0.513 95 T N -4.110 110.513 114.554 0.114 0.000 2.881 95 T HA -0.138 4.212 4.350 0.000 0.000 0.270 95 T C 1.742 176.384 174.700 -0.097 0.000 1.068 95 T CA 1.788 63.890 62.100 0.004 0.000 1.131 95 T CB -0.760 68.107 68.868 -0.001 0.000 0.871 95 T HN 0.264 nan 8.240 nan 0.000 0.479 96 T N 0.289 114.731 114.554 -0.187 0.000 3.043 96 T HA 0.132 4.482 4.350 0.000 0.000 0.263 96 T C 0.191 174.560 174.700 -0.551 0.000 1.094 96 T CA 0.586 62.427 62.100 -0.431 0.000 1.127 96 T CB -0.260 68.226 68.868 -0.637 0.000 0.905 96 T HN 0.657 nan 8.240 nan 0.000 0.490 97 Y N 0.213 120.513 120.300 -0.001 0.000 2.672 97 Y HA 0.403 4.953 4.550 0.000 0.000 0.272 97 Y C 1.662 177.537 175.900 -0.042 0.000 1.055 97 Y CA -0.920 57.184 58.100 0.007 0.000 1.151 97 Y CB 0.215 38.712 38.460 0.062 0.000 1.190 97 Y HN -0.089 nan 8.280 nan 0.000 0.574 98 R N -0.161 120.271 120.500 -0.114 0.000 2.117 98 R HA -0.178 4.162 4.340 0.000 0.000 0.243 98 R C 1.080 177.265 176.300 -0.191 0.000 1.143 98 R CA 1.736 57.701 56.100 -0.225 0.000 0.968 98 R CB -0.147 29.876 30.300 -0.462 0.000 0.863 98 R HN 0.553 nan 8.270 nan 0.000 0.444 99 H N -0.156 118.988 119.070 0.122 0.000 2.431 99 H HA 0.079 4.635 4.556 0.000 0.000 0.295 99 H C 2.283 177.696 175.328 0.142 0.000 1.038 99 H CA 0.707 56.809 56.048 0.089 0.000 1.360 99 H CB -0.158 29.622 29.762 0.030 0.000 1.433 99 H HN 0.144 nan 8.280 nan 0.000 0.536 100 I N 1.064 121.773 120.570 0.232 0.000 2.208 100 I HA -0.270 3.900 4.170 0.000 0.000 0.245 100 I C 2.413 178.761 176.117 0.384 0.000 1.097 100 I CA 1.094 62.573 61.300 0.300 0.000 1.363 100 I CB -0.312 37.831 38.000 0.239 0.000 1.051 100 I HN 0.097 nan 8.210 nan 0.000 0.413 101 L N 0.241 121.621 121.223 0.262 0.000 2.046 101 L HA -0.231 4.109 4.340 0.000 0.000 0.208 101 L C 2.811 179.800 176.870 0.198 0.000 1.077 101 L CA 1.296 56.265 54.840 0.215 0.000 0.747 101 L CB -0.645 41.507 42.059 0.156 0.000 0.896 101 L HN 0.264 nan 8.230 nan 0.000 0.432 102 R N -0.236 120.378 120.500 0.190 0.000 2.096 102 R HA -0.277 4.063 4.340 0.000 0.000 0.240 102 R C 2.274 178.729 176.300 0.258 0.000 1.139 102 R CA 2.506 58.715 56.100 0.182 0.000 0.952 102 R CB -0.558 29.842 30.300 0.166 0.000 0.854 102 R HN 0.485 nan 8.270 nan 0.000 0.436 103 W N 0.798 122.152 121.300 0.089 0.000 2.418 103 W HA -0.008 4.652 4.660 0.000 0.000 0.292 103 W C 1.659 178.278 176.519 0.168 0.000 1.213 103 W CA 0.874 58.281 57.345 0.104 0.000 1.283 103 W CB -0.136 29.357 29.460 0.054 0.000 1.119 103 W HN 0.028 nan 8.180 nan 0.000 0.542 104 I N 0.802 121.487 120.570 0.191 0.000 2.179 104 I HA -0.309 3.861 4.170 0.000 0.000 0.242 104 I C 2.353 178.490 176.117 0.033 0.000 1.088 104 I CA 2.001 63.349 61.300 0.081 0.000 1.357 104 I CB -0.691 37.450 38.000 0.236 0.000 1.051 104 I HN -0.025 nan 8.210 nan 0.000 0.409 105 D N 0.374 120.822 120.400 0.079 0.000 2.116 105 D HA -0.296 4.344 4.640 0.000 0.000 0.193 105 D C 2.078 178.369 176.300 -0.015 0.000 0.998 105 D CA 1.693 55.717 54.000 0.041 0.000 0.836 105 D CB -0.260 40.577 40.800 0.061 0.000 0.951 105 D HN 0.411 nan 8.370 nan 0.000 0.449 106 Y N 0.059 120.300 120.300 -0.099 0.000 2.114 106 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 106 Y C 2.363 178.104 175.900 -0.264 0.000 1.143 106 Y CA 1.813 59.845 58.100 -0.114 0.000 1.135 106 Y CB -0.138 38.312 38.460 -0.016 0.000 0.980 106 Y HN -0.078 nan 8.280 nan 0.000 0.499 107 M N 0.609 120.013 119.600 -0.325 0.000 2.175 107 M HA -0.206 4.274 4.480 0.000 0.000 0.264 107 M C 2.223 178.034 176.300 -0.814 0.000 1.063 107 M CA 1.925 56.758 55.300 -0.778 0.000 1.119 107 M CB -1.354 30.230 32.600 -1.692 0.000 1.377 107 M HN 0.582 nan 8.290 nan 0.000 0.415 108 Q N -0.278 119.209 119.800 -0.521 0.000 2.224 108 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 108 Q C 1.254 177.181 176.000 -0.122 0.000 0.970 108 Q CA 1.557 57.298 55.803 -0.103 0.000 0.865 108 Q CB -0.391 28.456 28.738 0.182 0.000 0.922 108 Q HN 0.398 nan 8.270 nan 0.000 0.445 109 N N 0.771 119.355 118.700 -0.192 0.000 2.207 109 N HA -0.048 4.692 4.740 0.000 0.000 0.182 109 N C 1.502 176.877 175.510 -0.226 0.000 1.020 109 N CA 0.713 53.652 53.050 -0.185 0.000 0.858 109 N CB -0.196 38.174 38.487 -0.196 0.000 0.991 109 N HN 0.167 nan 8.380 nan 0.000 0.427 110 L N 0.558 121.580 121.223 -0.336 0.000 2.012 110 L HA -0.015 4.325 4.340 0.000 0.000 0.210 110 L C 1.236 178.013 176.870 -0.155 0.000 1.073 110 L CA 1.641 56.316 54.840 -0.276 0.000 0.748 110 L CB -0.257 41.639 42.059 -0.272 0.000 0.891 110 L HN 0.172 nan 8.230 nan 0.000 0.431 111 L N -0.775 120.350 121.223 -0.163 0.000 2.628 111 L HA 0.135 4.475 4.340 0.000 0.000 0.229 111 L C 0.385 177.237 176.870 -0.029 0.000 1.137 111 L CA -0.033 54.765 54.840 -0.071 0.000 0.909 111 L CB -0.403 41.617 42.059 -0.066 0.000 1.137 111 L HN 0.279 nan 8.230 nan 0.000 0.470 112 E N -0.130 120.040 120.200 -0.051 0.000 2.360 112 E HA -0.179 4.171 4.350 0.000 0.000 0.238 112 E C -0.025 176.577 176.600 0.004 0.000 1.186 112 E CA -0.104 56.280 56.400 -0.027 0.000 0.719 112 E CB -1.453 28.232 29.700 -0.024 0.000 1.236 112 E HN 0.180 nan 8.360 nan 0.000 0.386 113 V N 1.086 121.015 119.914 0.026 0.000 2.788 113 V HA -0.058 4.062 4.120 0.000 0.000 0.307 113 V C 1.142 177.252 176.094 0.027 0.000 1.069 113 V CA 0.856 63.189 62.300 0.055 0.000 1.173 113 V CB 1.579 33.469 31.823 0.112 0.000 0.925 113 V HN 0.372 nan 8.190 nan 0.000 0.492 114 S N 3.071 118.785 115.700 0.023 0.000 2.572 114 S HA 0.045 4.515 4.470 0.000 0.000 0.279 114 S C 1.502 176.109 174.600 0.012 0.000 1.341 114 S CA -0.016 58.191 58.200 0.012 0.000 1.043 114 S CB 0.829 64.035 63.200 0.010 0.000 0.887 114 S HN 0.930 nan 8.310 nan 0.000 0.516 115 S N 2.809 118.513 115.700 0.006 0.000 2.383 115 S HA -0.156 4.314 4.470 0.000 0.000 0.229 115 S C 2.128 176.733 174.600 0.009 0.000 1.030 115 S CA 1.628 59.832 58.200 0.006 0.000 1.002 115 S CB -1.214 61.987 63.200 0.002 0.000 0.829 115 S HN 0.997 nan 8.310 nan 0.000 0.467 116 T N -0.191 114.367 114.554 0.007 0.000 3.007 116 T HA -0.050 4.300 4.350 0.000 0.000 0.270 116 T C 0.992 175.696 174.700 0.007 0.000 1.107 116 T CA 1.249 63.353 62.100 0.007 0.000 1.118 116 T CB -0.303 68.568 68.868 0.005 0.000 0.889 116 T HN 0.189 nan 8.240 nan 0.000 0.506 117 D N 0.483 120.888 120.400 0.008 0.000 2.389 117 D HA 0.220 4.860 4.640 0.000 0.000 0.206 117 D C 0.611 176.916 176.300 0.009 0.000 1.055 117 D CA 0.143 54.146 54.000 0.004 0.000 0.856 117 D CB 0.221 41.023 40.800 0.004 0.000 0.957 117 D HN 0.503 nan 8.370 nan 0.000 0.509 118 K N 0.714 121.126 120.400 0.021 0.000 2.319 118 K HA 0.147 4.468 4.320 0.000 0.000 0.265 118 K C 0.052 176.671 176.600 0.032 0.000 1.000 118 K CA -0.651 55.657 56.287 0.035 0.000 0.943 118 K CB 1.123 33.642 32.500 0.032 0.000 0.950 118 K HN -0.062 nan 8.250 nan 0.000 0.485 119 L N 2.025 123.275 121.223 0.045 0.000 2.380 119 L HA 0.044 4.384 4.340 0.000 0.000 0.273 119 L C 0.180 177.082 176.870 0.054 0.000 1.138 119 L CA 0.343 55.216 54.840 0.055 0.000 0.832 119 L CB 0.684 42.786 42.059 0.073 0.000 1.124 119 L HN 0.538 nan 8.230 nan 0.000 0.454 120 E N 5.133 125.371 120.200 0.063 0.000 2.415 120 E HA 0.054 4.404 4.350 0.000 0.000 0.260 120 E C -0.955 175.658 176.600 0.022 0.000 1.016 120 E CA -0.251 56.179 56.400 0.049 0.000 0.924 120 E CB 0.369 30.115 29.700 0.077 0.000 0.961 120 E HN 0.458 nan 8.360 nan 0.000 0.459 121 I N 5.529 126.085 120.570 -0.023 0.000 2.312 121 I HA 0.112 4.282 4.170 0.000 0.000 0.290 121 I C 0.197 176.234 176.117 -0.133 0.000 1.008 121 I CA -0.204 61.045 61.300 -0.086 0.000 1.226 121 I CB 0.937 38.912 38.000 -0.042 0.000 1.371 121 I HN 0.633 nan 8.210 nan 0.000 0.468 122 N N 2.829 121.365 118.700 -0.275 0.000 2.445 122 N HA 0.090 4.830 4.740 0.000 0.000 0.204 122 N C 0.690 176.057 175.510 -0.239 0.000 1.098 122 N CA 0.156 53.067 53.050 -0.233 0.000 0.859 122 N CB 0.191 38.526 38.487 -0.253 0.000 1.249 122 N HN 0.763 nan 8.380 nan 0.000 0.462 123 H N 0.000 118.849 119.070 -0.368 0.000 2.539 123 H HA 0.000 4.556 4.556 0.000 0.000 0.296 123 H CA 0.000 55.854 56.048 -0.324 0.000 1.023 123 H CB 0.000 29.365 29.762 -0.662 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496