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 2bdd_1_A DATA FIRST_RESID 20 DATA SEQUENCE QGHHIIGIGT DILCVNRIYK ILEKNINFIK KVLNPFELAE FETQXXXXXX DATA SEQUENCE XXXXXNELKK LAIYVSKKFA AKEAILKSMG RXXXXXXXXX LSMNDIEIKN DATA SEQUENCE DKYGKPHVYL YGKAKKVAYE MGIVKIFLSI SDEKXXXXXX XXXXXXXXXF DATA SEQUENCE IIQAQALAVG SN 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 175.898 176.000 -0.170 0.000 1.003 20 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 20 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 21 G N 1.186 109.917 108.800 -0.115 0.000 2.599 21 G HA2 0.466 4.426 3.960 -0.000 0.000 0.264 21 G HA3 0.466 4.426 3.960 -0.000 0.000 0.264 21 G C -0.484 174.339 174.900 -0.129 0.000 1.200 21 G CA 0.038 45.060 45.100 -0.131 0.000 0.896 21 G HN 0.413 nan 8.290 nan 0.000 0.536 22 H N -0.702 118.395 119.070 0.044 0.000 2.621 22 H HA 0.388 4.944 4.556 -0.001 0.000 0.360 22 H C -0.260 175.107 175.328 0.065 0.000 1.163 22 H CA -0.467 55.591 56.048 0.017 0.000 1.194 22 H CB 1.877 31.638 29.762 -0.003 0.000 1.649 22 H HN 0.715 nan 8.280 nan 0.000 0.532 23 H N 0.986 120.151 119.070 0.159 0.000 2.524 23 H HA 0.307 4.863 4.556 0.000 0.000 0.353 23 H C -0.431 174.929 175.328 0.053 0.000 1.136 23 H CA -0.893 55.202 56.048 0.079 0.000 1.193 23 H CB 1.354 31.143 29.762 0.044 0.000 1.558 23 H HN 0.247 nan 8.280 nan 0.000 0.515 24 I N 3.419 124.032 120.570 0.071 0.000 2.529 24 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 24 I C 1.394 177.530 176.117 0.031 0.000 1.082 24 I CA -0.216 61.088 61.300 0.007 0.000 1.406 24 I CB 0.639 38.651 38.000 0.020 0.000 1.405 24 I HN 0.724 nan 8.210 nan 0.000 0.548 25 I N 3.509 124.069 120.570 -0.015 0.000 3.445 25 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 25 I C 1.024 177.145 176.117 0.006 0.000 1.198 25 I CA 0.318 61.625 61.300 0.012 0.000 1.417 25 I CB 0.580 38.568 38.000 -0.019 0.000 1.205 25 I HN 0.731 nan 8.210 nan 0.000 0.448 26 G N 1.191 109.986 108.800 -0.007 0.000 2.523 26 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 26 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 26 G C -1.615 173.281 174.900 -0.007 0.000 1.450 26 G CA -0.567 44.530 45.100 -0.004 0.000 0.790 26 G HN 0.095 nan 8.290 nan 0.000 0.496 27 I N -1.971 118.595 120.570 -0.005 0.000 2.892 27 I HA 0.991 5.161 4.170 -0.000 0.000 0.306 27 I C 0.079 176.192 176.117 -0.007 0.000 1.078 27 I CA -1.337 59.960 61.300 -0.005 0.000 1.032 27 I CB 2.559 40.555 38.000 -0.007 0.000 1.229 27 I HN 0.938 nan 8.210 nan 0.000 0.435 28 G N 1.182 109.978 108.800 -0.007 0.000 2.682 28 G HA2 0.594 4.554 3.960 -0.000 0.000 0.300 28 G HA3 0.594 4.554 3.960 -0.000 0.000 0.300 28 G C -1.577 173.319 174.900 -0.005 0.000 1.391 28 G CA -0.497 44.598 45.100 -0.009 0.000 0.990 28 G HN 0.740 nan 8.290 nan 0.000 0.501 29 T N -0.107 114.446 114.554 -0.001 0.000 2.906 29 T HA 0.650 5.000 4.350 -0.000 0.000 0.295 29 T C -1.902 172.805 174.700 0.011 0.000 1.061 29 T CA -0.436 61.667 62.100 0.005 0.000 1.000 29 T CB 2.210 71.082 68.868 0.007 0.000 1.103 29 T HN 0.557 nan 8.240 nan 0.000 0.486 30 D N 1.872 122.284 120.400 0.020 0.000 2.837 30 D HA 0.545 5.185 4.640 -0.000 0.000 0.220 30 D C -1.487 174.843 176.300 0.049 0.000 1.236 30 D CA -0.395 53.627 54.000 0.037 0.000 0.838 30 D CB 1.619 42.443 40.800 0.040 0.000 1.647 30 D HN 0.526 nan 8.370 nan 0.000 0.486 31 I N 3.434 124.039 120.570 0.058 0.000 2.545 31 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 31 I C -1.859 174.301 176.117 0.071 0.000 1.040 31 I CA -0.949 60.387 61.300 0.060 0.000 1.068 31 I CB 1.398 39.426 38.000 0.047 0.000 1.251 31 I HN 0.380 nan 8.210 nan 0.000 0.424 32 L N 8.027 129.290 121.223 0.068 0.000 2.445 32 L HA 0.511 4.850 4.340 -0.000 0.000 0.262 32 L C -1.503 175.377 176.870 0.018 0.000 0.974 32 L CA -0.302 54.572 54.840 0.057 0.000 0.822 32 L CB 1.657 43.778 42.059 0.102 0.000 1.339 32 L HN 0.721 nan 8.230 nan 0.000 0.409 33 C N 4.353 123.635 119.300 -0.031 0.000 2.285 33 C HA 0.438 4.898 4.460 -0.000 0.000 0.335 33 C C 1.821 176.732 174.990 -0.132 0.000 1.267 33 C CA -0.455 58.502 59.018 -0.101 0.000 1.762 33 C CB 0.205 27.855 27.740 -0.151 0.000 2.365 33 C HN 0.791 nan 8.230 nan 0.000 0.527 34 V N 5.606 125.438 119.914 -0.136 0.000 2.380 34 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 34 V C 2.365 178.388 176.094 -0.118 0.000 1.063 34 V CA 2.638 64.878 62.300 -0.100 0.000 1.055 34 V CB -0.911 30.872 31.823 -0.067 0.000 0.657 34 V HN 0.965 nan 8.190 nan 0.000 0.455 35 N N 0.128 118.688 118.700 -0.234 0.000 2.205 35 N HA -0.224 4.516 4.740 -0.000 0.000 0.186 35 N C 1.946 177.406 175.510 -0.084 0.000 1.015 35 N CA 1.564 54.508 53.050 -0.178 0.000 0.862 35 N CB -0.266 38.048 38.487 -0.287 0.000 0.986 35 N HN 0.464 nan 8.380 nan 0.000 0.429 36 R N -0.173 120.251 120.500 -0.127 0.000 2.115 36 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 36 R C 1.481 177.681 176.300 -0.166 0.000 1.111 36 R CA 0.969 56.989 56.100 -0.133 0.000 0.976 36 R CB -0.058 30.156 30.300 -0.143 0.000 0.870 36 R HN 0.214 nan 8.270 nan 0.000 0.445 37 I N 0.102 120.582 120.570 -0.150 0.000 2.333 37 I HA -0.208 3.962 4.170 -0.000 0.000 0.246 37 I C 2.028 178.105 176.117 -0.067 0.000 1.106 37 I CA 0.981 62.187 61.300 -0.157 0.000 1.411 37 I CB -1.357 36.577 38.000 -0.110 0.000 1.082 37 I HN 0.186 nan 8.210 nan 0.000 0.420 38 Y N 2.634 122.865 120.300 -0.115 0.000 2.102 38 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 38 Y C 2.585 178.428 175.900 -0.095 0.000 1.178 38 Y CA 2.153 60.205 58.100 -0.081 0.000 1.146 38 Y CB -0.208 38.207 38.460 -0.075 0.000 0.968 38 Y HN 0.096 nan 8.280 nan 0.000 0.504 39 K N -0.217 120.173 120.400 -0.017 0.000 2.097 39 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 39 K C 2.059 178.540 176.600 -0.199 0.000 1.050 39 K CA 1.788 58.012 56.287 -0.105 0.000 0.938 39 K CB -0.289 32.182 32.500 -0.048 0.000 0.718 39 K HN 0.373 nan 8.250 nan 0.000 0.442 40 I N 1.160 121.574 120.570 -0.260 0.000 2.226 40 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 40 I C 2.164 178.110 176.117 -0.285 0.000 1.100 40 I CA 1.310 62.387 61.300 -0.371 0.000 1.374 40 I CB -0.192 37.378 38.000 -0.717 0.000 1.057 40 I HN 0.121 nan 8.210 nan 0.000 0.413 41 L N 0.430 121.515 121.223 -0.230 0.000 2.109 41 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 41 L C 2.626 179.372 176.870 -0.206 0.000 1.086 41 L CA 1.211 55.962 54.840 -0.149 0.000 0.760 41 L CB -0.624 41.371 42.059 -0.107 0.000 0.910 41 L HN 0.382 nan 8.230 nan 0.000 0.437 42 E N 1.516 121.518 120.200 -0.330 0.000 2.268 42 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 42 E C 1.700 178.197 176.600 -0.171 0.000 0.995 42 E CA 1.125 57.339 56.400 -0.309 0.000 0.836 42 E CB -0.101 29.335 29.700 -0.441 0.000 0.763 42 E HN 0.567 nan 8.360 nan 0.000 0.491 43 K N -0.007 120.303 120.400 -0.150 0.000 2.358 43 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 43 K C 0.311 176.865 176.600 -0.077 0.000 1.030 43 K CA -0.044 56.182 56.287 -0.101 0.000 1.097 43 K CB 0.346 32.788 32.500 -0.097 0.000 0.862 43 K HN -0.050 nan 8.250 nan 0.000 0.534 44 N N 1.113 119.768 118.700 -0.075 0.000 2.785 44 N HA 0.077 4.817 4.740 -0.000 0.000 0.224 44 N C -0.165 175.359 175.510 0.024 0.000 1.448 44 N CA -0.315 52.720 53.050 -0.024 0.000 0.748 44 N CB 0.543 39.013 38.487 -0.028 0.000 1.385 44 N HN 0.095 nan 8.380 nan 0.000 0.538 45 I N 1.114 121.689 120.570 0.007 0.000 2.502 45 I HA -0.131 4.039 4.170 -0.000 0.000 0.258 45 I C 1.449 177.600 176.117 0.057 0.000 1.172 45 I CA 1.222 62.536 61.300 0.022 0.000 1.430 45 I CB -0.126 37.876 38.000 0.003 0.000 1.086 45 I HN 0.427 nan 8.210 nan 0.000 0.440 46 N N -0.495 118.243 118.700 0.064 0.000 2.396 46 N HA -0.177 4.563 4.740 -0.000 0.000 0.180 46 N C 1.694 177.263 175.510 0.099 0.000 1.028 46 N CA 0.539 53.626 53.050 0.061 0.000 0.893 46 N CB -0.428 38.089 38.487 0.050 0.000 0.967 46 N HN 0.390 nan 8.380 nan 0.000 0.440 47 F N 2.100 122.040 119.950 -0.017 0.000 2.141 47 F HA -0.268 4.260 4.527 0.002 0.000 0.300 47 F C 1.904 177.708 175.800 0.008 0.000 1.079 47 F CA 1.381 59.378 58.000 -0.005 0.000 1.264 47 F CB -0.547 38.436 39.000 -0.028 0.000 1.011 47 F HN 0.187 nan 8.300 nan 0.000 0.487 48 I N -1.623 118.939 120.570 -0.014 0.000 2.567 48 I HA -0.239 3.931 4.170 -0.000 0.000 0.257 48 I C 1.828 177.871 176.117 -0.123 0.000 1.184 48 I CA 1.429 62.666 61.300 -0.104 0.000 1.451 48 I CB -0.490 37.488 38.000 -0.036 0.000 1.089 48 I HN -0.063 nan 8.210 nan 0.000 0.441 49 K N 1.578 121.925 120.400 -0.088 0.000 2.243 49 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 49 K C 1.952 178.490 176.600 -0.103 0.000 1.051 49 K CA 0.804 57.046 56.287 -0.074 0.000 0.970 49 K CB -0.354 32.121 32.500 -0.041 0.000 0.755 49 K HN 0.458 nan 8.250 nan 0.000 0.465 50 K N 1.207 121.518 120.400 -0.149 0.000 2.097 50 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 50 K C 1.778 178.240 176.600 -0.230 0.000 1.049 50 K CA 1.009 57.190 56.287 -0.176 0.000 0.933 50 K CB 0.286 32.686 32.500 -0.167 0.000 0.717 50 K HN -0.127 nan 8.250 nan 0.000 0.442 51 V N 1.305 121.026 119.914 -0.321 0.000 2.575 51 V HA 0.032 4.152 4.120 -0.000 0.000 0.242 51 V C 1.185 177.205 176.094 -0.123 0.000 1.045 51 V CA 0.452 62.609 62.300 -0.238 0.000 1.065 51 V CB 0.033 31.694 31.823 -0.270 0.000 0.717 51 V HN 0.159 nan 8.190 nan 0.000 0.467 52 L N 1.918 123.083 121.223 -0.097 0.000 2.331 52 L HA 0.281 4.621 4.340 -0.000 0.000 0.278 52 L C 0.432 177.289 176.870 -0.022 0.000 1.106 52 L CA 0.067 54.892 54.840 -0.025 0.000 0.824 52 L CB 0.343 42.415 42.059 0.021 0.000 1.142 52 L HN 0.321 nan 8.230 nan 0.000 0.443 53 N N 4.150 122.859 118.700 0.015 0.000 2.508 53 N HA 0.075 4.815 4.740 -0.000 0.000 0.264 53 N C -1.873 173.610 175.510 -0.045 0.000 1.216 53 N CA -1.232 51.812 53.050 -0.010 0.000 0.943 53 N CB 1.800 40.334 38.487 0.077 0.000 1.113 53 N HN 0.280 nan 8.380 nan 0.000 0.447 54 P HA -0.129 nan 4.420 nan 0.000 0.217 54 P C 0.861 178.061 177.300 -0.168 0.000 1.151 54 P CA 1.423 64.387 63.100 -0.227 0.000 0.849 54 P CB -0.007 31.448 31.700 -0.408 0.000 0.787 55 F N -0.129 119.794 119.950 -0.045 0.000 2.216 55 F HA -0.113 4.409 4.527 -0.008 0.000 0.300 55 F C 2.174 178.008 175.800 0.057 0.000 1.085 55 F CA 1.109 59.105 58.000 -0.007 0.000 1.326 55 F CB -1.144 37.844 39.000 -0.019 0.000 1.027 55 F HN 0.054 nan 8.300 nan 0.000 0.497 56 E N -0.020 120.334 120.200 0.258 0.000 2.072 56 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 56 E C 2.373 179.142 176.600 0.282 0.000 0.982 56 E CA 0.601 57.168 56.400 0.278 0.000 0.803 56 E CB -0.388 29.459 29.700 0.245 0.000 0.755 56 E HN 0.307 nan 8.360 nan 0.000 0.453 57 L N 1.023 122.359 121.223 0.187 0.000 2.013 57 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 57 L C 2.474 179.441 176.870 0.162 0.000 1.073 57 L CA 1.677 56.611 54.840 0.156 0.000 0.753 57 L CB -0.504 41.597 42.059 0.070 0.000 0.890 57 L HN 0.149 nan 8.230 nan 0.000 0.432 58 A N -0.654 122.241 122.820 0.124 0.000 1.917 58 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 58 A C 2.227 179.876 177.584 0.108 0.000 1.182 58 A CA 2.065 54.165 52.037 0.104 0.000 0.633 58 A CB -0.635 18.435 19.000 0.117 0.000 0.819 58 A HN 0.611 nan 8.150 nan 0.000 0.448 59 E N -1.574 118.719 120.200 0.155 0.000 2.107 59 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 59 E C 1.804 178.460 176.600 0.093 0.000 0.982 59 E CA 0.980 57.459 56.400 0.132 0.000 0.809 59 E CB -0.208 29.601 29.700 0.182 0.000 0.756 59 E HN 0.587 nan 8.360 nan 0.000 0.459 60 F N 2.183 122.085 119.950 -0.080 0.000 2.102 60 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 60 F C 2.046 177.741 175.800 -0.174 0.000 1.105 60 F CA 1.775 59.596 58.000 -0.299 0.000 1.239 60 F CB -0.095 38.560 39.000 -0.574 0.000 0.991 60 F HN -0.001 nan 8.300 nan 0.000 0.474 61 E N -0.833 119.351 120.200 -0.027 0.000 2.209 61 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 61 E C 0.653 177.149 176.600 -0.174 0.000 0.993 61 E CA 1.416 57.759 56.400 -0.096 0.000 0.819 61 E CB -0.271 29.446 29.700 0.028 0.000 0.745 61 E HN 0.390 nan 8.360 nan 0.000 0.477 62 T N 0.001 114.474 114.554 -0.135 0.000 3.383 62 T HA 0.275 4.625 4.350 -0.000 0.000 0.324 62 T C -0.202 174.413 174.700 -0.142 0.000 1.822 62 T CA -0.752 61.280 62.100 -0.113 0.000 1.424 62 T CB 0.340 69.179 68.868 -0.049 0.000 1.093 62 T HN -0.118 nan 8.240 nan 0.000 0.748 76 E N 1.576 121.839 120.200 0.105 0.000 2.118 76 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 76 E C 1.843 178.543 176.600 0.166 0.000 0.992 76 E CA 0.871 57.343 56.400 0.120 0.000 0.804 76 E CB -0.132 29.622 29.700 0.090 0.000 0.741 76 E HN 0.435 nan 8.360 nan 0.000 0.458 77 L N 1.012 122.335 121.223 0.167 0.000 2.156 77 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 77 L C 2.010 179.060 176.870 0.300 0.000 1.095 77 L CA 1.568 56.516 54.840 0.180 0.000 0.770 77 L CB -0.085 42.036 42.059 0.103 0.000 0.914 77 L HN -0.091 nan 8.230 nan 0.000 0.439 78 K N -0.627 119.969 120.400 0.327 0.000 2.057 78 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 78 K C 2.085 178.803 176.600 0.197 0.000 1.050 78 K CA 1.461 57.898 56.287 0.250 0.000 0.935 78 K CB -0.030 32.519 32.500 0.081 0.000 0.715 78 K HN 0.229 nan 8.250 nan 0.000 0.439 79 K N 0.570 121.085 120.400 0.193 0.000 2.057 79 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 79 K C 2.045 178.812 176.600 0.279 0.000 1.049 79 K CA 1.034 57.454 56.287 0.222 0.000 0.931 79 K CB -0.165 32.461 32.500 0.210 0.000 0.714 79 K HN 0.017 nan 8.250 nan 0.000 0.440 80 L N 1.136 122.513 121.223 0.256 0.000 2.017 80 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 80 L C 2.204 179.126 176.870 0.087 0.000 1.073 80 L CA 1.876 56.772 54.840 0.093 0.000 0.745 80 L CB -0.722 41.379 42.059 0.070 0.000 0.894 80 L HN 0.132 nan 8.230 nan 0.000 0.432 81 A N -0.330 122.581 122.820 0.152 0.000 1.940 81 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 81 A C 2.270 179.930 177.584 0.126 0.000 1.176 81 A CA 2.213 54.342 52.037 0.154 0.000 0.631 81 A CB -0.906 18.261 19.000 0.279 0.000 0.814 81 A HN 0.552 nan 8.150 nan 0.000 0.446 82 I N -2.353 118.305 120.570 0.147 0.000 2.202 82 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 82 I C 2.455 178.653 176.117 0.136 0.000 1.091 82 I CA 1.668 63.047 61.300 0.130 0.000 1.368 82 I CB -0.465 37.623 38.000 0.146 0.000 1.058 82 I HN 0.522 nan 8.210 nan 0.000 0.410 83 Y N 1.529 121.855 120.300 0.044 0.000 2.097 83 Y HA -0.260 4.289 4.550 -0.002 0.000 0.282 83 Y C 2.489 178.370 175.900 -0.032 0.000 1.152 83 Y CA 1.835 59.942 58.100 0.011 0.000 1.136 83 Y CB -0.461 37.965 38.460 -0.058 0.000 0.975 83 Y HN -0.144 nan 8.280 nan 0.000 0.498 84 V N -0.550 119.369 119.914 0.008 0.000 2.392 84 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 84 V C 2.430 178.531 176.094 0.012 0.000 1.059 84 V CA 2.114 64.392 62.300 -0.036 0.000 1.051 84 V CB -0.943 30.900 31.823 0.033 0.000 0.658 84 V HN 0.421 nan 8.190 nan 0.000 0.455 85 S N -0.719 115.002 115.700 0.035 0.000 2.382 85 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 85 S C 1.998 176.646 174.600 0.079 0.000 1.027 85 S CA 1.426 59.662 58.200 0.061 0.000 0.991 85 S CB -0.208 63.013 63.200 0.035 0.000 0.823 85 S HN 0.604 nan 8.310 nan 0.000 0.469 86 K N 1.018 121.421 120.400 0.005 0.000 2.025 86 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 86 K C 2.164 178.737 176.600 -0.046 0.000 1.049 86 K CA 0.849 57.124 56.287 -0.020 0.000 0.933 86 K CB -0.080 32.385 32.500 -0.058 0.000 0.714 86 K HN 0.083 nan 8.250 nan 0.000 0.438 87 K N 0.662 120.981 120.400 -0.135 0.000 2.044 87 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 87 K C 2.026 178.618 176.600 -0.013 0.000 1.049 87 K CA 1.453 57.670 56.287 -0.116 0.000 0.927 87 K CB -0.647 31.735 32.500 -0.196 0.000 0.713 87 K HN 0.143 nan 8.250 nan 0.000 0.443 88 F N 1.429 121.326 119.950 -0.088 0.000 2.102 88 F HA -0.211 4.316 4.527 0.000 0.000 0.298 88 F C 2.305 178.094 175.800 -0.018 0.000 1.105 88 F CA 1.663 59.638 58.000 -0.042 0.000 1.239 88 F CB -0.277 38.731 39.000 0.013 0.000 0.991 88 F HN 0.049 nan 8.300 nan 0.000 0.474 89 A N 0.271 123.232 122.820 0.234 0.000 1.877 89 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 89 A C 2.385 179.974 177.584 0.009 0.000 1.186 89 A CA 1.755 53.876 52.037 0.140 0.000 0.620 89 A CB -1.593 17.483 19.000 0.127 0.000 0.822 89 A HN 0.491 nan 8.150 nan 0.000 0.443 90 A N -0.190 122.626 122.820 -0.008 0.000 1.892 90 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 90 A C 2.130 179.670 177.584 -0.074 0.000 1.188 90 A CA 2.040 54.054 52.037 -0.038 0.000 0.631 90 A CB -0.446 18.531 19.000 -0.039 0.000 0.822 90 A HN 0.556 nan 8.150 nan 0.000 0.447 91 K N -0.704 119.624 120.400 -0.121 0.000 2.228 91 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 91 K C 1.932 178.413 176.600 -0.197 0.000 1.051 91 K CA 0.914 57.108 56.287 -0.156 0.000 0.960 91 K CB -0.042 32.346 32.500 -0.187 0.000 0.743 91 K HN 0.515 nan 8.250 nan 0.000 0.458 92 E N 0.896 120.940 120.200 -0.259 0.000 2.051 92 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 92 E C 2.139 178.679 176.600 -0.100 0.000 0.991 92 E CA 1.171 57.446 56.400 -0.208 0.000 0.799 92 E CB -0.120 29.466 29.700 -0.189 0.000 0.748 92 E HN 0.283 nan 8.360 nan 0.000 0.449 93 A N 1.576 124.356 122.820 -0.068 0.000 1.883 93 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 93 A C 2.277 179.834 177.584 -0.044 0.000 1.186 93 A CA 1.356 53.370 52.037 -0.039 0.000 0.624 93 A CB -0.773 18.214 19.000 -0.022 0.000 0.822 93 A HN 0.152 nan 8.150 nan 0.000 0.444 94 I N -0.434 120.102 120.570 -0.057 0.000 2.163 94 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 94 I C 2.415 178.499 176.117 -0.055 0.000 1.085 94 I CA 1.377 62.643 61.300 -0.056 0.000 1.347 94 I CB -0.356 37.606 38.000 -0.064 0.000 1.044 94 I HN 0.301 nan 8.210 nan 0.000 0.408 95 L N 0.257 121.440 121.223 -0.067 0.000 2.083 95 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 95 L C 2.523 179.367 176.870 -0.042 0.000 1.083 95 L CA 1.425 56.231 54.840 -0.058 0.000 0.752 95 L CB -0.553 41.461 42.059 -0.075 0.000 0.899 95 L HN 0.182 nan 8.230 nan 0.000 0.433 96 K N -0.063 120.313 120.400 -0.041 0.000 2.097 96 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 96 K C 2.327 178.915 176.600 -0.020 0.000 1.049 96 K CA 1.636 57.907 56.287 -0.026 0.000 0.933 96 K CB -0.231 32.257 32.500 -0.021 0.000 0.717 96 K HN 0.359 nan 8.250 nan 0.000 0.442 97 S N 0.795 116.481 115.700 -0.023 0.000 2.442 97 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 97 S C 1.706 176.293 174.600 -0.021 0.000 1.007 97 S CA 0.946 59.135 58.200 -0.019 0.000 0.965 97 S CB -0.217 62.972 63.200 -0.018 0.000 0.773 97 S HN 0.217 nan 8.310 nan 0.000 0.504 98 M N 0.961 120.547 119.600 -0.024 0.000 2.505 98 M HA 0.296 4.776 4.480 -0.000 0.000 0.230 98 M C 1.412 177.703 176.300 -0.014 0.000 1.153 98 M CA 0.465 55.752 55.300 -0.021 0.000 0.997 98 M CB 0.138 32.723 32.600 -0.024 0.000 1.606 98 M HN 0.589 nan 8.290 nan 0.000 0.481 99 G N 0.637 109.430 108.800 -0.012 0.000 2.157 99 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 99 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 99 G C 0.195 175.090 174.900 -0.007 0.000 0.979 99 G CA -0.207 44.888 45.100 -0.007 0.000 0.650 99 G HN 0.326 nan 8.290 nan 0.000 0.529 111 S N 1.242 116.936 115.700 -0.009 0.000 2.437 111 S HA 0.522 4.992 4.470 -0.000 0.000 0.305 111 S C 1.255 175.838 174.600 -0.030 0.000 1.109 111 S CA -0.623 57.565 58.200 -0.020 0.000 1.099 111 S CB 1.612 64.806 63.200 -0.011 0.000 1.004 111 S HN 0.613 nan 8.310 nan 0.000 0.475 112 M N 2.487 122.048 119.600 -0.064 0.000 2.202 112 M HA -0.176 4.304 4.480 -0.000 0.000 0.262 112 M C 1.634 177.910 176.300 -0.040 0.000 1.063 112 M CA 1.342 56.593 55.300 -0.082 0.000 1.097 112 M CB -0.640 31.871 32.600 -0.149 0.000 1.382 112 M HN 0.717 nan 8.290 nan 0.000 0.413 113 N N -0.491 118.185 118.700 -0.040 0.000 2.550 113 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 113 N C 0.473 175.990 175.510 0.012 0.000 1.110 113 N CA 0.943 53.975 53.050 -0.029 0.000 0.912 113 N CB -0.517 37.934 38.487 -0.059 0.000 0.968 113 N HN 0.253 nan 8.380 nan 0.000 0.448 114 D N -0.062 120.370 120.400 0.053 0.000 2.340 114 D HA 0.166 4.806 4.640 -0.000 0.000 0.220 114 D C -0.132 176.317 176.300 0.249 0.000 1.039 114 D CA 0.171 54.265 54.000 0.157 0.000 0.866 114 D CB 0.463 41.335 40.800 0.120 0.000 0.913 114 D HN 0.398 nan 8.370 nan 0.000 0.523 115 I N 1.007 121.674 120.570 0.162 0.000 2.378 115 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 115 I C 0.209 176.453 176.117 0.211 0.000 0.992 115 I CA -0.660 60.734 61.300 0.157 0.000 1.154 115 I CB 2.092 40.119 38.000 0.045 0.000 1.315 115 I HN -0.275 nan 8.210 nan 0.000 0.448 116 E N 7.611 128.009 120.200 0.330 0.000 2.151 116 E HA 0.529 4.879 4.350 -0.000 0.000 0.275 116 E C -1.318 175.464 176.600 0.303 0.000 0.936 116 E CA -0.657 55.959 56.400 0.359 0.000 0.777 116 E CB 1.411 31.446 29.700 0.559 0.000 1.108 116 E HN 0.509 nan 8.360 nan 0.000 0.401 117 I N 4.397 125.092 120.570 0.208 0.000 2.354 117 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 117 I C -0.102 176.141 176.117 0.210 0.000 0.989 117 I CA -0.550 60.850 61.300 0.167 0.000 1.188 117 I CB 1.504 39.538 38.000 0.057 0.000 1.342 117 I HN 0.320 nan 8.210 nan 0.000 0.457 118 K N 4.876 125.438 120.400 0.271 0.000 2.443 118 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 118 K C -1.031 175.726 176.600 0.262 0.000 0.933 118 K CA -0.788 55.656 56.287 0.261 0.000 0.792 118 K CB 1.381 34.056 32.500 0.292 0.000 1.185 118 K HN 0.451 nan 8.250 nan 0.000 0.425 119 N N 2.375 121.195 118.700 0.200 0.000 2.525 119 N HA 0.046 4.786 4.740 -0.000 0.000 0.271 119 N C -0.675 174.973 175.510 0.231 0.000 1.194 119 N CA -0.101 53.069 53.050 0.200 0.000 0.964 119 N CB 0.928 39.499 38.487 0.138 0.000 1.126 119 N HN 0.647 nan 8.380 nan 0.000 0.452 120 D N -0.770 119.809 120.400 0.297 0.000 2.478 120 D HA 0.101 4.741 4.640 -0.000 0.000 0.269 120 D C 0.861 177.198 176.300 0.062 0.000 1.232 120 D CA -0.388 53.725 54.000 0.188 0.000 1.059 120 D CB 0.599 41.576 40.800 0.295 0.000 1.104 120 D HN 0.513 nan 8.370 nan 0.000 0.566 121 K N -1.131 119.208 120.400 -0.102 0.000 2.360 121 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 121 K C 0.749 177.219 176.600 -0.217 0.000 1.046 121 K CA 1.050 57.214 56.287 -0.206 0.000 0.945 121 K CB -0.512 31.788 32.500 -0.332 0.000 0.750 121 K HN 0.366 nan 8.250 nan 0.000 0.464 122 Y N 0.865 121.213 120.300 0.080 0.000 2.490 122 Y HA 0.255 4.805 4.550 0.001 0.000 0.281 122 Y C 1.468 177.406 175.900 0.062 0.000 1.174 122 Y CA 0.004 58.145 58.100 0.067 0.000 1.295 122 Y CB 0.197 38.700 38.460 0.072 0.000 1.062 122 Y HN 0.340 nan 8.280 nan 0.000 0.522 123 G N 0.672 109.578 108.800 0.176 0.000 2.160 123 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.251 123 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.251 123 G C 0.185 175.156 174.900 0.118 0.000 1.008 123 G CA 0.269 45.449 45.100 0.133 0.000 0.724 123 G HN 0.284 nan 8.290 nan 0.000 0.514 124 K N 1.570 122.056 120.400 0.143 0.000 2.276 124 K HA 0.532 4.852 4.320 -0.000 0.000 0.285 124 K C -1.949 174.573 176.600 -0.130 0.000 1.062 124 K CA -2.330 53.970 56.287 0.021 0.000 0.918 124 K CB 1.167 33.694 32.500 0.045 0.000 1.055 124 K HN 0.119 nan 8.250 nan 0.000 0.477 125 P HA 0.143 nan 4.420 nan 0.000 0.280 125 P C -1.030 176.015 177.300 -0.426 0.000 1.244 125 P CA -0.045 62.963 63.100 -0.153 0.000 0.784 125 P CB 0.814 32.474 31.700 -0.067 0.000 0.913 126 H N 0.279 119.342 119.070 -0.011 0.000 2.679 126 H HA 0.462 5.019 4.556 0.002 0.000 0.367 126 H C -0.526 174.624 175.328 -0.297 0.000 1.162 126 H CA -0.953 54.998 56.048 -0.163 0.000 1.181 126 H CB 2.160 31.832 29.762 -0.150 0.000 1.693 126 H HN 0.112 nan 8.280 nan 0.000 0.538 127 V N 2.820 122.480 119.914 -0.424 0.000 2.495 127 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 127 V C -1.076 174.590 176.094 -0.713 0.000 1.031 127 V CA -0.675 61.391 62.300 -0.391 0.000 0.871 127 V CB 0.933 32.604 31.823 -0.253 0.000 0.988 127 V HN 0.568 nan 8.190 nan 0.000 0.432 128 Y N 4.247 124.522 120.300 -0.040 0.000 2.477 128 Y HA 0.731 5.285 4.550 0.007 0.000 0.347 128 Y C -0.204 175.574 175.900 -0.204 0.000 0.981 128 Y CA -0.794 57.222 58.100 -0.140 0.000 1.033 128 Y CB 1.870 40.260 38.460 -0.116 0.000 1.245 128 Y HN 0.381 nan 8.280 nan 0.000 0.455 129 L N 2.960 124.043 121.223 -0.234 0.000 2.341 129 L HA 0.636 4.976 4.340 -0.000 0.000 0.267 129 L C -1.355 175.225 176.870 -0.483 0.000 1.009 129 L CA -1.061 53.657 54.840 -0.205 0.000 0.819 129 L CB 2.146 44.142 42.059 -0.105 0.000 1.323 129 L HN 0.626 nan 8.230 nan 0.000 0.425 130 Y N -0.561 119.778 120.300 0.064 0.000 2.609 130 Y HA 0.656 5.201 4.550 -0.008 0.000 0.342 130 Y C 0.806 176.722 175.900 0.027 0.000 1.058 130 Y CA 0.107 58.238 58.100 0.053 0.000 1.055 130 Y CB 1.728 40.224 38.460 0.060 0.000 1.292 130 Y HN 0.772 nan 8.280 nan 0.000 0.476 131 G N 1.391 110.301 108.800 0.183 0.000 2.582 131 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.288 131 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.288 131 G C 1.059 175.998 174.900 0.066 0.000 1.247 131 G CA 0.703 45.866 45.100 0.105 0.000 0.972 131 G HN 0.850 nan 8.290 nan 0.000 0.557 132 K N 0.554 120.985 120.400 0.051 0.000 2.147 132 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 132 K C 2.936 179.559 176.600 0.038 0.000 1.049 132 K CA 2.011 58.321 56.287 0.039 0.000 0.936 132 K CB -0.498 32.019 32.500 0.029 0.000 0.722 132 K HN 0.819 nan 8.250 nan 0.000 0.446 133 A N 1.659 124.504 122.820 0.041 0.000 1.902 133 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 133 A C 2.031 179.629 177.584 0.023 0.000 1.181 133 A CA 1.764 53.818 52.037 0.028 0.000 0.623 133 A CB -0.462 18.556 19.000 0.030 0.000 0.818 133 A HN 0.378 nan 8.150 nan 0.000 0.443 134 K N -0.017 120.397 120.400 0.022 0.000 2.097 134 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 134 K C 2.123 178.750 176.600 0.045 0.000 1.049 134 K CA 1.866 58.156 56.287 0.004 0.000 0.933 134 K CB -0.149 32.334 32.500 -0.027 0.000 0.717 134 K HN 0.499 nan 8.250 nan 0.000 0.442 135 K N 0.161 120.592 120.400 0.052 0.000 2.044 135 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 135 K C 1.834 178.505 176.600 0.120 0.000 1.049 135 K CA 1.088 57.428 56.287 0.089 0.000 0.945 135 K CB 0.063 32.597 32.500 0.057 0.000 0.724 135 K HN -0.023 nan 8.250 nan 0.000 0.440 136 V N 1.752 121.708 119.914 0.070 0.000 2.392 136 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 136 V C 2.493 178.615 176.094 0.048 0.000 1.059 136 V CA 2.032 64.363 62.300 0.051 0.000 1.051 136 V CB -0.771 31.069 31.823 0.028 0.000 0.658 136 V HN 0.531 nan 8.190 nan 0.000 0.455 137 A N -0.824 122.026 122.820 0.050 0.000 1.855 137 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 137 A C 2.156 179.774 177.584 0.057 0.000 1.191 137 A CA 1.973 54.029 52.037 0.032 0.000 0.613 137 A CB -0.858 18.147 19.000 0.009 0.000 0.829 137 A HN 0.590 nan 8.150 nan 0.000 0.442 138 Y N 1.218 121.504 120.300 -0.023 0.000 2.069 138 Y HA -0.285 4.268 4.550 0.005 0.000 0.278 138 Y C 2.196 178.095 175.900 -0.001 0.000 1.175 138 Y CA 2.488 60.580 58.100 -0.013 0.000 1.134 138 Y CB -0.416 38.037 38.460 -0.011 0.000 0.965 138 Y HN 0.502 nan 8.280 nan 0.000 0.498 139 E N -0.620 119.565 120.200 -0.025 0.000 2.338 139 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 139 E C 1.951 178.492 176.600 -0.099 0.000 1.007 139 E CA 1.046 57.386 56.400 -0.101 0.000 0.849 139 E CB -0.215 29.500 29.700 0.024 0.000 0.774 139 E HN 0.602 nan 8.360 nan 0.000 0.506 140 M N -0.904 118.657 119.600 -0.065 0.000 2.558 140 M HA 0.076 4.556 4.480 -0.000 0.000 0.255 140 M C 1.292 177.564 176.300 -0.047 0.000 1.113 140 M CA 0.787 56.062 55.300 -0.043 0.000 1.097 140 M CB 0.661 33.249 32.600 -0.021 0.000 1.426 140 M HN 0.309 nan 8.290 nan 0.000 0.488 141 G N 1.296 110.035 108.800 -0.101 0.000 2.176 141 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 141 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 141 G C 0.132 174.996 174.900 -0.060 0.000 0.986 141 G CA -0.507 44.552 45.100 -0.068 0.000 0.643 141 G HN 0.423 nan 8.290 nan 0.000 0.522 142 I N 1.823 122.354 120.570 -0.066 0.000 2.517 142 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 142 I C 1.842 177.920 176.117 -0.064 0.000 1.106 142 I CA 0.320 61.573 61.300 -0.079 0.000 1.402 142 I CB 1.296 39.257 38.000 -0.066 0.000 1.399 142 I HN 0.166 nan 8.210 nan 0.000 0.535 143 V N 2.695 122.554 119.914 -0.092 0.000 3.661 143 V HA 0.320 4.440 4.120 -0.000 0.000 0.271 143 V C 0.319 176.337 176.094 -0.126 0.000 1.315 143 V CA 0.315 62.577 62.300 -0.064 0.000 1.072 143 V CB -0.179 31.631 31.823 -0.022 0.000 0.830 143 V HN 0.826 nan 8.190 nan 0.000 0.443 144 K N 0.271 120.552 120.400 -0.198 0.000 2.572 144 K HA 0.619 4.939 4.320 -0.000 0.000 0.263 144 K C -1.969 174.433 176.600 -0.329 0.000 0.932 144 K CA -0.677 55.420 56.287 -0.316 0.000 0.838 144 K CB 2.339 34.589 32.500 -0.417 0.000 1.366 144 K HN 0.221 nan 8.250 nan 0.000 0.425 145 I N 4.741 125.090 120.570 -0.368 0.000 2.410 145 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 145 I C -0.750 175.157 176.117 -0.349 0.000 1.009 145 I CA -0.830 60.316 61.300 -0.256 0.000 1.111 145 I CB 0.972 38.875 38.000 -0.162 0.000 1.262 145 I HN 0.461 nan 8.210 nan 0.000 0.443 146 F N 6.363 126.245 119.950 -0.114 0.000 2.389 146 F HA 0.452 4.981 4.527 0.003 0.000 0.337 146 F C 0.010 175.753 175.800 -0.095 0.000 1.112 146 F CA -0.440 57.501 58.000 -0.099 0.000 1.192 146 F CB 0.898 39.848 39.000 -0.084 0.000 1.185 146 F HN 0.268 nan 8.300 nan 0.000 0.552 147 L N 1.952 123.221 121.223 0.076 0.000 2.422 147 L HA 0.686 5.026 4.340 -0.000 0.000 0.264 147 L C -0.816 176.057 176.870 0.005 0.000 0.984 147 L CA -0.158 54.687 54.840 0.008 0.000 0.819 147 L CB 2.142 44.170 42.059 -0.051 0.000 1.330 147 L HN 0.551 nan 8.230 nan 0.000 0.410 148 S N 4.002 119.704 115.700 0.002 0.000 2.546 148 S HA 0.867 5.337 4.470 -0.000 0.000 0.274 148 S C -1.293 173.307 174.600 -0.000 0.000 1.121 148 S CA -0.516 57.683 58.200 -0.003 0.000 0.887 148 S CB 1.079 64.280 63.200 0.001 0.000 1.094 148 S HN 0.519 nan 8.310 nan 0.000 0.474 149 I N 2.070 122.642 120.570 0.003 0.000 2.686 149 I HA 0.573 4.742 4.170 -0.000 0.000 0.295 149 I C -0.377 175.751 176.117 0.019 0.000 1.114 149 I CA -0.564 60.742 61.300 0.011 0.000 1.038 149 I CB 2.335 40.340 38.000 0.008 0.000 1.238 149 I HN 0.531 nan 8.210 nan 0.000 0.420 150 S N 2.842 118.557 115.700 0.025 0.000 2.595 150 S HA 0.736 5.206 4.470 -0.000 0.000 0.281 150 S C -1.939 172.685 174.600 0.041 0.000 1.117 150 S CA -0.524 57.695 58.200 0.031 0.000 0.873 150 S CB 1.900 65.116 63.200 0.027 0.000 1.108 150 S HN 0.793 nan 8.310 nan 0.000 0.477 151 D N 0.336 120.764 120.400 0.047 0.000 2.602 151 D HA 0.697 5.337 4.640 -0.000 0.000 0.236 151 D C -1.291 175.044 176.300 0.059 0.000 1.209 151 D CA -0.491 53.545 54.000 0.059 0.000 0.831 151 D CB 1.465 42.305 40.800 0.066 0.000 1.478 151 D HN 0.356 nan 8.370 nan 0.000 0.438 152 E N 0.633 120.878 120.200 0.075 0.000 2.311 152 E HA 0.526 4.876 4.350 -0.000 0.000 0.281 152 E C -1.440 175.210 176.600 0.084 0.000 0.905 152 E CA -0.495 55.942 56.400 0.062 0.000 0.778 152 E CB 1.006 30.732 29.700 0.044 0.000 1.240 152 E HN 0.662 nan 8.360 nan 0.000 0.410 170 I N 3.431 124.164 120.570 0.271 0.000 2.359 170 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 170 I C -0.618 175.557 176.117 0.098 0.000 0.987 170 I CA -0.444 60.944 61.300 0.146 0.000 1.225 170 I CB 1.230 39.320 38.000 0.151 0.000 1.366 170 I HN -0.001 nan 8.210 nan 0.000 0.466 171 I N 5.715 126.327 120.570 0.071 0.000 2.441 171 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 171 I C -0.233 175.920 176.117 0.060 0.000 0.994 171 I CA -0.603 60.736 61.300 0.064 0.000 1.144 171 I CB 1.481 39.519 38.000 0.063 0.000 1.314 171 I HN 0.531 nan 8.210 nan 0.000 0.445 172 Q N 4.007 123.837 119.800 0.050 0.000 2.323 172 Q HA 0.770 5.110 4.340 -0.000 0.000 0.271 172 Q C -1.834 174.186 176.000 0.032 0.000 1.048 172 Q CA -0.588 55.241 55.803 0.042 0.000 0.792 172 Q CB 3.145 31.906 28.738 0.037 0.000 1.280 172 Q HN 0.852 nan 8.270 nan 0.000 0.441 173 A N 3.289 126.126 122.820 0.028 0.000 2.475 173 A HA 0.734 5.054 4.320 -0.000 0.000 0.301 173 A C -1.392 176.198 177.584 0.009 0.000 1.059 173 A CA -0.606 51.441 52.037 0.016 0.000 0.710 173 A CB 1.766 20.773 19.000 0.011 0.000 1.288 173 A HN 0.748 nan 8.150 nan 0.000 0.408 174 Q N 0.358 120.160 119.800 0.004 0.000 2.456 174 Q HA 0.856 5.196 4.340 -0.000 0.000 0.283 174 Q C -0.785 175.217 176.000 0.004 0.000 1.084 174 Q CA -0.991 54.813 55.803 0.002 0.000 0.801 174 Q CB 2.321 31.060 28.738 0.002 0.000 1.434 174 Q HN 1.389 nan 8.270 nan 0.000 0.419 175 A N 1.286 124.108 122.820 0.004 0.000 2.498 175 A HA 0.806 5.126 4.320 -0.000 0.000 0.298 175 A C -1.902 175.696 177.584 0.024 0.000 1.075 175 A CA -0.687 51.358 52.037 0.013 0.000 0.714 175 A CB 2.070 21.063 19.000 -0.011 0.000 1.299 175 A HN 0.582 nan 8.150 nan 0.000 0.407 176 L N 1.217 122.478 121.223 0.063 0.000 2.439 176 L HA 0.776 5.116 4.340 -0.000 0.000 0.270 176 L C -0.193 176.732 176.870 0.092 0.000 0.972 176 L CA -0.141 54.738 54.840 0.065 0.000 0.836 176 L CB 1.470 43.565 42.059 0.059 0.000 1.255 176 L HN 1.109 nan 8.230 nan 0.000 0.404 177 A N 4.896 127.726 122.820 0.017 0.000 2.292 177 A HA 0.803 5.122 4.320 -0.000 0.000 0.319 177 A C -0.729 176.816 177.584 -0.065 0.000 1.206 177 A CA -0.112 51.907 52.037 -0.030 0.000 0.835 177 A CB 1.065 20.037 19.000 -0.047 0.000 1.164 177 A HN 1.255 nan 8.150 nan 0.000 0.505 178 V N 0.293 120.128 119.914 -0.133 0.000 2.962 178 V HA 0.992 5.112 4.120 -0.000 0.000 0.313 178 V C 0.212 176.107 176.094 -0.333 0.000 1.099 178 V CA -0.009 62.138 62.300 -0.255 0.000 0.971 178 V CB 1.431 33.018 31.823 -0.394 0.000 1.028 178 V HN 1.296 nan 8.190 nan 0.000 0.430 179 G N 1.159 109.619 108.800 -0.567 0.000 2.597 179 G HA2 0.652 4.612 3.960 -0.000 0.000 0.317 179 G HA3 0.652 4.612 3.960 -0.000 0.000 0.317 179 G C -0.695 174.008 174.900 -0.328 0.000 1.230 179 G CA -0.726 44.028 45.100 -0.576 0.000 0.996 179 G HN 0.925 nan 8.290 nan 0.000 0.490 180 S N -0.501 115.211 115.700 0.020 0.000 2.593 180 S HA 0.538 5.008 4.470 -0.000 0.000 0.297 180 S C 0.202 174.961 174.600 0.265 0.000 1.112 180 S CA -0.175 58.134 58.200 0.182 0.000 1.043 180 S CB 1.078 64.358 63.200 0.133 0.000 1.054 180 S HN 1.076 nan 8.310 nan 0.000 0.516 181 N N 0.000 118.815 118.700 0.191 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.139 53.050 0.149 0.000 0.885 181 N CB 0.000 38.530 38.487 0.072 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667