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 2e2e_1_A DATA FIRST_RESID 31 DATA SEQUENCE KWQAVRAEYQ RQRDPLHQFA XXXXXEAQLQ ALQDKIRANP QNSEQWALLG DATA SEQUENCE EYYLWQNDYS NSLLAYRQAL QLRGENAELY AALATVLYYQ ASQHMTAQTR DATA SEQUENCE AMIDKALALD SNEITALMLL ASDAFMQANY AQAIELWQKV MDLNSPRINR DATA SEQUENCE TQLVESINMA KLLQRRSDLE HHHHHH 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.670 176.600 0.116 0.000 0.988 31 K CA 0.000 56.329 56.287 0.070 0.000 0.838 31 K CB 0.000 32.536 32.500 0.060 0.000 1.064 32 W N 0.767 122.064 121.300 -0.004 0.000 3.772 32 W HA 0.200 4.859 4.660 -0.001 0.000 0.224 32 W C -0.143 176.375 176.519 -0.002 0.000 1.009 32 W CA 0.267 57.611 57.345 -0.003 0.000 1.889 32 W CB 0.898 30.356 29.460 -0.002 0.000 0.909 32 W HN 0.210 nan 8.180 nan 0.000 0.794 33 Q N 1.503 121.549 119.800 0.410 0.000 2.297 33 Q HA 0.357 4.696 4.340 -0.001 0.000 0.267 33 Q C -0.600 175.555 176.000 0.260 0.000 1.006 33 Q CA 0.609 56.571 55.803 0.265 0.000 0.896 33 Q CB 1.280 30.112 28.738 0.156 0.000 1.186 33 Q HN 0.197 nan 8.270 nan 0.000 0.392 34 A N 2.988 125.920 122.820 0.187 0.000 3.005 34 A HA 0.377 4.696 4.320 -0.001 0.000 0.308 34 A C 0.067 177.691 177.584 0.067 0.000 1.173 34 A CA -0.474 51.627 52.037 0.107 0.000 0.796 34 A CB 0.323 19.401 19.000 0.129 0.000 1.325 34 A HN 0.450 nan 8.150 nan 0.000 0.467 35 V N 0.524 120.461 119.914 0.039 0.000 3.661 35 V HA 0.287 4.406 4.120 -0.001 0.000 0.271 35 V C 0.712 176.807 176.094 0.002 0.000 1.315 35 V CA 0.669 62.980 62.300 0.019 0.000 1.072 35 V CB -0.766 31.064 31.823 0.011 0.000 0.830 35 V HN 1.028 nan 8.190 nan 0.000 0.443 36 R N 0.943 121.443 120.500 -0.001 0.000 1.449 36 R HA -0.101 4.238 4.340 -0.001 0.000 0.409 36 R C -0.234 176.055 176.300 -0.018 0.000 1.293 36 R CA 0.508 56.602 56.100 -0.011 0.000 1.031 36 R CB -1.067 29.226 30.300 -0.012 0.000 3.144 36 R HN 0.622 nan 8.270 nan 0.000 0.495 37 A N 4.218 127.031 122.820 -0.013 0.000 2.462 37 A HA 0.447 4.766 4.320 -0.001 0.000 0.243 37 A C 0.098 177.675 177.584 -0.012 0.000 1.076 37 A CA 0.764 52.788 52.037 -0.022 0.000 0.773 37 A CB 0.664 19.675 19.000 0.018 0.000 1.010 37 A HN 0.702 nan 8.150 nan 0.000 0.493 38 E N 0.485 120.640 120.200 -0.076 0.000 2.363 38 E HA 0.507 4.856 4.350 -0.001 0.000 0.281 38 E C -1.795 174.719 176.600 -0.143 0.000 0.953 38 E CA -0.435 55.947 56.400 -0.028 0.000 0.778 38 E CB 1.149 30.832 29.700 -0.028 0.000 1.220 38 E HN 0.653 nan 8.360 nan 0.000 0.431 39 Y N 0.825 121.118 120.300 -0.011 0.000 2.679 39 Y HA 0.316 4.865 4.550 -0.001 0.000 0.331 39 Y C 1.257 177.149 175.900 -0.013 0.000 1.183 39 Y CA -0.479 57.614 58.100 -0.011 0.000 1.290 39 Y CB 0.793 39.246 38.460 -0.012 0.000 1.489 39 Y HN 0.518 nan 8.280 nan 0.000 0.583 40 Q N -0.156 119.751 119.800 0.179 0.000 2.552 40 Q HA 0.226 4.565 4.340 -0.001 0.000 0.191 40 Q C -0.080 175.957 176.000 0.060 0.000 1.171 40 Q CA 0.426 56.278 55.803 0.081 0.000 1.183 40 Q CB 0.413 29.189 28.738 0.064 0.000 2.088 40 Q HN 0.551 nan 8.270 nan 0.000 0.621 41 R N -1.630 118.888 120.500 0.030 0.000 2.841 41 R HA 0.226 4.565 4.340 -0.001 0.000 0.094 41 R C 0.437 176.741 176.300 0.007 0.000 0.721 41 R CA -0.350 55.760 56.100 0.016 0.000 0.544 41 R CB 0.103 30.406 30.300 0.004 0.000 0.458 41 R HN 0.412 nan 8.270 nan 0.000 0.334 42 Q N -0.659 119.140 119.800 -0.001 0.000 2.063 42 Q HA 0.270 4.609 4.340 -0.001 0.000 0.234 42 Q C 1.194 177.189 176.000 -0.008 0.000 0.748 42 Q CA 0.039 55.841 55.803 -0.002 0.000 0.915 42 Q CB 1.220 29.960 28.738 0.005 0.000 1.188 42 Q HN 0.172 nan 8.270 nan 0.000 0.456 43 R N -0.001 120.483 120.500 -0.025 0.000 2.282 43 R HA 0.042 4.381 4.340 -0.001 0.000 0.195 43 R C 0.508 176.757 176.300 -0.085 0.000 0.909 43 R CA 0.619 56.687 56.100 -0.054 0.000 1.039 43 R CB 0.582 30.828 30.300 -0.089 0.000 1.015 43 R HN 0.091 nan 8.270 nan 0.000 0.513 44 D N 0.915 121.280 120.400 -0.058 0.000 2.117 44 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 44 D C -1.105 175.184 176.300 -0.018 0.000 0.987 44 D CA 1.148 55.132 54.000 -0.027 0.000 0.829 44 D CB -0.764 40.029 40.800 -0.011 0.000 0.961 44 D HN 0.277 nan 8.370 nan 0.000 0.460 45 P HA -0.104 nan 4.420 nan 0.000 0.216 45 P C 1.796 179.038 177.300 -0.098 0.000 1.153 45 P CA 0.860 63.930 63.100 -0.050 0.000 0.848 45 P CB 0.066 31.746 31.700 -0.033 0.000 0.787 46 L N -1.123 120.058 121.223 -0.071 0.000 2.046 46 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 46 L C 1.373 178.123 176.870 -0.201 0.000 1.077 46 L CA 1.214 55.995 54.840 -0.099 0.000 0.747 46 L CB -1.233 40.831 42.059 0.010 0.000 0.896 46 L HN 0.044 nan 8.230 nan 0.000 0.432 47 H N 0.095 119.011 119.070 -0.257 0.000 3.220 47 H HA 0.020 4.575 4.556 -0.002 0.000 0.225 47 H C 0.703 175.807 175.328 -0.373 0.000 1.869 47 H CA 0.189 56.044 56.048 -0.321 0.000 1.428 47 H CB -0.247 29.498 29.762 -0.029 0.000 1.792 47 H HN 0.239 nan 8.280 nan 0.000 0.595 48 Q N 1.574 121.050 119.800 -0.540 0.000 2.204 48 Q HA 0.190 4.529 4.340 -0.001 0.000 0.209 48 Q C -0.410 175.252 176.000 -0.563 0.000 0.861 48 Q CA -0.280 55.267 55.803 -0.426 0.000 0.971 48 Q CB 0.199 28.747 28.738 -0.317 0.000 1.095 48 Q HN 0.379 nan 8.270 nan 0.000 0.486 49 F N 0.197 119.827 119.950 -0.534 0.000 2.352 49 F HA 0.575 5.102 4.527 -0.001 0.000 0.304 49 F C 1.356 176.861 175.800 -0.491 0.000 1.215 49 F CA -0.814 56.675 58.000 -0.851 0.000 1.121 49 F CB 0.006 37.793 39.000 -2.021 0.000 1.329 49 F HN 0.070 nan 8.300 nan 0.000 0.528 57 A N 1.383 124.222 122.820 0.030 0.000 2.419 57 A HA 0.106 4.426 4.320 -0.001 0.000 0.233 57 A C 0.753 178.346 177.584 0.014 0.000 1.217 57 A CA -0.002 52.066 52.037 0.052 0.000 0.944 57 A CB -0.119 18.953 19.000 0.119 0.000 1.025 57 A HN 0.126 nan 8.150 nan 0.000 0.524 58 Q N 0.788 120.580 119.800 -0.014 0.000 2.263 58 Q HA 0.424 4.763 4.340 -0.001 0.000 0.270 58 Q C -0.763 175.159 176.000 -0.130 0.000 1.104 58 Q CA 0.235 56.003 55.803 -0.059 0.000 0.909 58 Q CB 0.102 28.818 28.738 -0.037 0.000 1.214 58 Q HN 0.389 nan 8.270 nan 0.000 0.400 59 L N 3.793 124.865 121.223 -0.252 0.000 2.556 59 L HA 0.091 4.430 4.340 -0.001 0.000 0.245 59 L C 1.026 177.722 176.870 -0.291 0.000 1.174 59 L CA -0.518 54.133 54.840 -0.315 0.000 1.117 59 L CB 0.489 42.253 42.059 -0.490 0.000 1.409 59 L HN 0.787 nan 8.230 nan 0.000 0.411 60 Q N 1.200 120.889 119.800 -0.184 0.000 2.152 60 Q HA -0.248 4.091 4.340 -0.001 0.000 0.206 60 Q C 2.262 178.163 176.000 -0.164 0.000 0.985 60 Q CA 1.749 57.463 55.803 -0.149 0.000 0.863 60 Q CB -0.049 28.628 28.738 -0.101 0.000 0.904 60 Q HN 0.782 nan 8.270 nan 0.000 0.422 61 A N 1.170 123.894 122.820 -0.161 0.000 1.870 61 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 61 A C 2.124 179.604 177.584 -0.174 0.000 1.224 61 A CA 1.947 53.896 52.037 -0.147 0.000 0.650 61 A CB -0.883 18.039 19.000 -0.131 0.000 0.836 61 A HN 0.318 nan 8.150 nan 0.000 0.454 62 L N -0.363 120.723 121.223 -0.229 0.000 2.083 62 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 62 L C 2.758 179.467 176.870 -0.269 0.000 1.083 62 L CA 2.219 56.908 54.840 -0.252 0.000 0.752 62 L CB -0.974 40.894 42.059 -0.318 0.000 0.899 62 L HN 0.551 nan 8.230 nan 0.000 0.433 63 Q N -1.071 118.575 119.800 -0.256 0.000 2.049 63 Q HA -0.171 4.169 4.340 -0.001 0.000 0.198 63 Q C 1.809 177.697 176.000 -0.188 0.000 0.971 63 Q CA 1.403 57.069 55.803 -0.228 0.000 0.833 63 Q CB -0.192 28.444 28.738 -0.170 0.000 0.896 63 Q HN 0.436 nan 8.270 nan 0.000 0.434 64 D N 1.128 121.439 120.400 -0.149 0.000 2.116 64 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 64 D C 1.673 177.902 176.300 -0.118 0.000 0.998 64 D CA 1.181 55.112 54.000 -0.114 0.000 0.836 64 D CB -0.144 40.599 40.800 -0.094 0.000 0.951 64 D HN 0.123 nan 8.370 nan 0.000 0.449 65 K N 0.277 120.594 120.400 -0.137 0.000 2.280 65 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 65 K C 2.105 178.606 176.600 -0.165 0.000 1.047 65 K CA 0.376 56.584 56.287 -0.132 0.000 0.942 65 K CB 0.094 32.516 32.500 -0.129 0.000 0.739 65 K HN 0.281 nan 8.250 nan 0.000 0.457 66 I N 0.477 120.902 120.570 -0.241 0.000 2.333 66 I HA -0.176 3.993 4.170 -0.001 0.000 0.246 66 I C 2.190 178.201 176.117 -0.176 0.000 1.106 66 I CA 0.870 61.973 61.300 -0.328 0.000 1.411 66 I CB -0.427 37.197 38.000 -0.627 0.000 1.082 66 I HN 0.165 nan 8.210 nan 0.000 0.420 67 R N 1.123 121.545 120.500 -0.130 0.000 2.081 67 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 67 R C 2.472 178.749 176.300 -0.038 0.000 1.131 67 R CA 1.444 57.509 56.100 -0.058 0.000 0.960 67 R CB -0.415 29.854 30.300 -0.050 0.000 0.856 67 R HN 0.312 nan 8.270 nan 0.000 0.436 68 A N 1.362 124.150 122.820 -0.054 0.000 1.865 68 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 68 A C 0.984 178.555 177.584 -0.022 0.000 1.191 68 A CA 1.366 53.381 52.037 -0.037 0.000 0.623 68 A CB -0.222 18.750 19.000 -0.047 0.000 0.826 68 A HN 0.255 nan 8.150 nan 0.000 0.444 69 N N -1.518 117.164 118.700 -0.031 0.000 2.519 69 N HA 0.376 5.115 4.740 -0.001 0.000 0.286 69 N C -2.744 172.778 175.510 0.020 0.000 1.079 69 N CA -1.895 51.154 53.050 -0.001 0.000 0.878 69 N CB 2.023 40.506 38.487 -0.006 0.000 1.375 69 N HN -0.068 nan 8.380 nan 0.000 0.514 70 P HA 0.178 nan 4.420 nan 0.000 0.259 70 P C 0.490 177.994 177.300 0.339 0.000 1.233 70 P CA 0.470 63.704 63.100 0.224 0.000 0.827 70 P CB 0.866 32.691 31.700 0.208 0.000 1.154 71 Q N -0.570 119.348 119.800 0.196 0.000 2.360 71 Q HA 0.137 4.476 4.340 -0.001 0.000 0.202 71 Q C 0.369 176.469 176.000 0.166 0.000 0.915 71 Q CA 0.025 55.925 55.803 0.163 0.000 0.943 71 Q CB -0.607 28.185 28.738 0.090 0.000 1.064 71 Q HN 0.045 nan 8.270 nan 0.000 0.511 72 N N -0.215 118.600 118.700 0.191 0.000 2.401 72 N HA 0.058 4.797 4.740 -0.001 0.000 0.255 72 N C 0.348 176.008 175.510 0.250 0.000 1.110 72 N CA 0.239 53.382 53.050 0.155 0.000 0.949 72 N CB 1.073 39.608 38.487 0.079 0.000 1.110 72 N HN -0.030 nan 8.380 nan 0.000 0.490 73 S N 3.074 118.883 115.700 0.182 0.000 2.369 73 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 73 S C 1.379 176.099 174.600 0.201 0.000 1.043 73 S CA 1.507 59.817 58.200 0.183 0.000 1.074 73 S CB -0.162 63.098 63.200 0.099 0.000 0.962 73 S HN 0.744 nan 8.310 nan 0.000 0.433 74 E N 0.753 121.031 120.200 0.131 0.000 2.268 74 E HA -0.061 4.288 4.350 -0.001 0.000 0.195 74 E C 2.173 178.823 176.600 0.083 0.000 0.995 74 E CA 0.727 57.191 56.400 0.107 0.000 0.836 74 E CB -0.055 29.686 29.700 0.068 0.000 0.763 74 E HN 0.396 nan 8.360 nan 0.000 0.491 75 Q N -1.194 118.640 119.800 0.056 0.000 2.119 75 Q HA -0.149 4.190 4.340 -0.001 0.000 0.201 75 Q C 1.668 177.600 176.000 -0.113 0.000 0.972 75 Q CA 1.274 57.038 55.803 -0.065 0.000 0.847 75 Q CB -0.271 28.377 28.738 -0.150 0.000 0.903 75 Q HN 0.487 nan 8.270 nan 0.000 0.433 76 W N 0.498 121.795 121.300 -0.005 0.000 2.467 76 W HA -0.009 4.650 4.660 -0.003 0.000 0.275 76 W C 2.386 178.858 176.519 -0.079 0.000 1.239 76 W CA 0.879 58.212 57.345 -0.019 0.000 1.266 76 W CB -0.157 29.308 29.460 0.009 0.000 1.112 76 W HN 0.127 nan 8.180 nan 0.000 0.576 77 A N -0.038 122.890 122.820 0.179 0.000 1.898 77 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 77 A C 1.918 179.490 177.584 -0.019 0.000 1.181 77 A CA 1.121 53.215 52.037 0.097 0.000 0.620 77 A CB -0.893 18.268 19.000 0.269 0.000 0.819 77 A HN 0.261 nan 8.150 nan 0.000 0.442 78 L N -0.647 120.596 121.223 0.033 0.000 2.083 78 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 78 L C 2.586 179.462 176.870 0.010 0.000 1.083 78 L CA 0.887 55.752 54.840 0.042 0.000 0.752 78 L CB -0.395 41.673 42.059 0.016 0.000 0.899 78 L HN 0.425 nan 8.230 nan 0.000 0.433 79 L N -0.378 120.801 121.223 -0.072 0.000 2.046 79 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 79 L C 2.490 179.343 176.870 -0.030 0.000 1.077 79 L CA 1.743 56.523 54.840 -0.100 0.000 0.747 79 L CB -0.809 41.199 42.059 -0.084 0.000 0.896 79 L HN 0.324 nan 8.230 nan 0.000 0.432 80 G N -0.825 107.850 108.800 -0.207 0.000 2.440 80 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.218 80 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.218 80 G C 1.401 176.207 174.900 -0.157 0.000 1.154 80 G CA 0.861 45.649 45.100 -0.521 0.000 0.767 80 G HN 0.471 nan 8.290 nan 0.000 0.552 81 E N -0.675 119.502 120.200 -0.038 0.000 2.058 81 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 81 E C 2.041 178.830 176.600 0.315 0.000 0.997 81 E CA 1.083 57.667 56.400 0.306 0.000 0.801 81 E CB -0.345 29.555 29.700 0.334 0.000 0.746 81 E HN 0.562 nan 8.360 nan 0.000 0.450 82 Y N -0.126 120.203 120.300 0.048 0.000 2.097 82 Y HA -0.327 4.223 4.550 -0.001 0.000 0.282 82 Y C 1.880 177.698 175.900 -0.136 0.000 1.152 82 Y CA 2.226 60.151 58.100 -0.290 0.000 1.136 82 Y CB -0.464 37.675 38.460 -0.535 0.000 0.975 82 Y HN 0.160 nan 8.280 nan 0.000 0.498 83 Y N -0.503 119.780 120.300 -0.028 0.000 2.224 83 Y HA -0.287 4.262 4.550 -0.001 0.000 0.289 83 Y C 2.656 178.510 175.900 -0.076 0.000 1.146 83 Y CA 1.017 59.065 58.100 -0.087 0.000 1.182 83 Y CB -0.262 38.229 38.460 0.051 0.000 0.983 83 Y HN 0.224 nan 8.280 nan 0.000 0.524 84 L N -0.930 120.445 121.223 0.253 0.000 2.042 84 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 84 L C 2.244 179.214 176.870 0.167 0.000 1.076 84 L CA 1.864 56.868 54.840 0.274 0.000 0.749 84 L CB -0.420 41.875 42.059 0.392 0.000 0.893 84 L HN 0.531 nan 8.230 nan 0.000 0.432 85 W N 0.603 121.852 121.300 -0.084 0.000 2.363 85 W HA -0.208 4.452 4.660 0.000 0.000 0.296 85 W C 2.433 178.784 176.519 -0.280 0.000 1.212 85 W CA 0.973 58.206 57.345 -0.187 0.000 1.260 85 W CB -0.027 29.250 29.460 -0.306 0.000 1.131 85 W HN 0.161 nan 8.180 nan 0.000 0.530 86 Q N 0.518 120.112 119.800 -0.343 0.000 2.472 86 Q HA -0.077 4.262 4.340 -0.001 0.000 0.208 86 Q C 0.350 176.132 176.000 -0.362 0.000 0.958 86 Q CA 0.984 56.522 55.803 -0.442 0.000 0.932 86 Q CB -0.573 27.927 28.738 -0.397 0.000 1.007 86 Q HN 0.356 nan 8.270 nan 0.000 0.508 87 N N 1.411 119.903 118.700 -0.347 0.000 2.747 87 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 87 N C -0.883 174.117 175.510 -0.850 0.000 1.107 87 N CA 0.902 53.569 53.050 -0.639 0.000 0.707 87 N CB -1.169 37.045 38.487 -0.454 0.000 1.054 87 N HN 0.227 nan 8.380 nan 0.000 0.555 88 D N -0.120 120.024 120.400 -0.427 0.000 2.524 88 D HA 0.187 4.826 4.640 -0.001 0.000 0.222 88 D C 1.009 177.207 176.300 -0.168 0.000 1.142 88 D CA -0.335 53.503 54.000 -0.270 0.000 0.973 88 D CB -0.318 40.431 40.800 -0.085 0.000 1.025 88 D HN 0.335 nan 8.370 nan 0.000 0.519 89 Y N 0.757 121.085 120.300 0.046 0.000 2.242 89 Y HA -0.187 4.362 4.550 -0.002 0.000 0.291 89 Y C 2.611 178.540 175.900 0.048 0.000 1.137 89 Y CA 0.447 58.595 58.100 0.081 0.000 1.181 89 Y CB 0.018 38.536 38.460 0.097 0.000 0.989 89 Y HN 0.247 nan 8.280 nan 0.000 0.527 90 S N 0.396 116.173 115.700 0.128 0.000 2.353 90 S HA -0.208 4.261 4.470 -0.001 0.000 0.222 90 S C 1.743 176.322 174.600 -0.034 0.000 1.035 90 S CA 1.567 59.794 58.200 0.046 0.000 1.025 90 S CB -0.404 62.798 63.200 0.003 0.000 0.902 90 S HN 0.492 nan 8.310 nan 0.000 0.440 91 N N 0.891 119.472 118.700 -0.199 0.000 2.244 91 N HA -0.006 4.733 4.740 -0.001 0.000 0.183 91 N C 1.917 177.255 175.510 -0.287 0.000 1.016 91 N CA 0.809 53.572 53.050 -0.478 0.000 0.866 91 N CB -0.544 37.209 38.487 -1.222 0.000 0.980 91 N HN 0.307 nan 8.380 nan 0.000 0.430 92 S N 0.972 116.654 115.700 -0.029 0.000 2.359 92 S HA 0.012 4.481 4.470 -0.001 0.000 0.224 92 S C 2.061 176.835 174.600 0.289 0.000 1.035 92 S CA 0.709 59.060 58.200 0.252 0.000 1.018 92 S CB -0.230 63.198 63.200 0.380 0.000 0.876 92 S HN 0.209 nan 8.310 nan 0.000 0.448 93 L N 0.975 122.350 121.223 0.253 0.000 2.042 93 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 93 L C 2.436 179.417 176.870 0.186 0.000 1.076 93 L CA 1.152 56.138 54.840 0.244 0.000 0.749 93 L CB -0.551 41.611 42.059 0.172 0.000 0.893 93 L HN 0.360 nan 8.230 nan 0.000 0.432 94 L N -0.600 120.693 121.223 0.116 0.000 2.017 94 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 94 L C 2.871 179.814 176.870 0.123 0.000 1.073 94 L CA 1.329 56.220 54.840 0.085 0.000 0.745 94 L CB -0.733 41.357 42.059 0.052 0.000 0.894 94 L HN 0.251 nan 8.230 nan 0.000 0.432 95 A N -0.954 121.990 122.820 0.207 0.000 1.898 95 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 95 A C 2.083 179.791 177.584 0.206 0.000 1.181 95 A CA 1.350 53.580 52.037 0.321 0.000 0.620 95 A CB -0.877 18.323 19.000 0.335 0.000 0.819 95 A HN 0.395 nan 8.150 nan 0.000 0.442 96 Y N -0.641 119.788 120.300 0.214 0.000 2.242 96 Y HA -0.171 4.378 4.550 -0.002 0.000 0.291 96 Y C 2.676 178.616 175.900 0.067 0.000 1.137 96 Y CA 1.494 59.685 58.100 0.152 0.000 1.181 96 Y CB -0.082 38.468 38.460 0.150 0.000 0.989 96 Y HN 0.302 nan 8.280 nan 0.000 0.527 97 R N 0.554 121.170 120.500 0.194 0.000 2.091 97 R HA -0.272 4.067 4.340 -0.001 0.000 0.238 97 R C 2.216 178.489 176.300 -0.045 0.000 1.136 97 R CA 2.032 58.175 56.100 0.072 0.000 0.959 97 R CB -0.251 30.077 30.300 0.047 0.000 0.856 97 R HN 0.278 nan 8.270 nan 0.000 0.437 98 Q N 0.394 120.096 119.800 -0.164 0.000 2.050 98 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 98 Q C 1.923 177.718 176.000 -0.341 0.000 0.980 98 Q CA 2.261 57.795 55.803 -0.448 0.000 0.840 98 Q CB -0.408 27.679 28.738 -1.085 0.000 0.898 98 Q HN 0.435 nan 8.270 nan 0.000 0.424 99 A N 0.812 123.570 122.820 -0.104 0.000 1.903 99 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 99 A C 2.084 179.674 177.584 0.011 0.000 1.191 99 A CA 1.793 53.873 52.037 0.071 0.000 0.638 99 A CB -1.100 18.046 19.000 0.244 0.000 0.823 99 A HN 0.540 nan 8.150 nan 0.000 0.451 100 L N -0.888 120.334 121.223 -0.001 0.000 2.156 100 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 100 L C 2.550 179.380 176.870 -0.065 0.000 1.095 100 L CA 2.211 57.018 54.840 -0.055 0.000 0.770 100 L CB -0.777 41.251 42.059 -0.052 0.000 0.914 100 L HN 0.664 nan 8.230 nan 0.000 0.439 101 Q N -0.151 119.605 119.800 -0.073 0.000 2.061 101 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 101 Q C 2.312 178.272 176.000 -0.067 0.000 0.984 101 Q CA 1.891 57.648 55.803 -0.076 0.000 0.846 101 Q CB -0.017 28.650 28.738 -0.120 0.000 0.902 101 Q HN 0.532 nan 8.270 nan 0.000 0.421 102 L N -0.582 120.594 121.223 -0.078 0.000 2.072 102 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 102 L C 2.678 179.537 176.870 -0.018 0.000 1.079 102 L CA 1.160 55.975 54.840 -0.042 0.000 0.752 102 L CB -0.256 41.787 42.059 -0.028 0.000 0.906 102 L HN 0.139 nan 8.230 nan 0.000 0.436 103 R N -0.160 120.326 120.500 -0.023 0.000 2.173 103 R HA 0.127 4.467 4.340 -0.001 0.000 0.208 103 R C 0.739 177.017 176.300 -0.036 0.000 1.035 103 R CA 0.629 56.717 56.100 -0.021 0.000 1.004 103 R CB 0.237 30.523 30.300 -0.023 0.000 0.917 103 R HN 0.370 nan 8.270 nan 0.000 0.462 104 G N 1.252 110.022 108.800 -0.050 0.000 2.796 104 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.571 104 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.571 104 G C -1.087 173.750 174.900 -0.105 0.000 1.370 104 G CA -0.192 44.880 45.100 -0.046 0.000 0.856 104 G HN 0.528 nan 8.290 nan 0.000 0.538 105 E N 0.038 120.200 120.200 -0.062 0.000 2.608 105 E HA 0.208 4.557 4.350 -0.001 0.000 0.259 105 E C 0.204 176.695 176.600 -0.182 0.000 0.951 105 E CA 0.451 56.783 56.400 -0.113 0.000 0.945 105 E CB 0.466 30.273 29.700 0.178 0.000 0.916 105 E HN 0.744 nan 8.360 nan 0.000 0.477 106 N N 2.153 120.594 118.700 -0.431 0.000 2.648 106 N HA 0.127 4.866 4.740 -0.001 0.000 0.272 106 N C -0.054 175.335 175.510 -0.202 0.000 1.118 106 N CA 0.195 53.112 53.050 -0.222 0.000 0.973 106 N CB 1.647 40.027 38.487 -0.179 0.000 1.565 106 N HN 0.488 nan 8.380 nan 0.000 0.542 107 A N 3.539 126.367 122.820 0.013 0.000 1.892 107 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 107 A C 1.650 179.267 177.584 0.056 0.000 1.188 107 A CA 1.721 53.822 52.037 0.106 0.000 0.631 107 A CB -0.445 18.606 19.000 0.085 0.000 0.822 107 A HN 0.864 nan 8.150 nan 0.000 0.447 108 E N -0.465 119.740 120.200 0.009 0.000 2.118 108 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 108 E C 1.944 178.527 176.600 -0.028 0.000 0.992 108 E CA 1.289 57.691 56.400 0.004 0.000 0.804 108 E CB -0.266 29.443 29.700 0.015 0.000 0.741 108 E HN 0.664 nan 8.360 nan 0.000 0.458 109 L N -0.495 120.687 121.223 -0.068 0.000 2.131 109 L HA -0.105 4.234 4.340 -0.001 0.000 0.206 109 L C 2.186 178.996 176.870 -0.100 0.000 1.087 109 L CA 0.832 55.606 54.840 -0.110 0.000 0.767 109 L CB -0.426 41.568 42.059 -0.107 0.000 0.917 109 L HN 0.187 nan 8.230 nan 0.000 0.441 110 Y N 0.105 120.381 120.300 -0.039 0.000 2.151 110 Y HA -0.341 4.209 4.550 -0.000 0.000 0.284 110 Y C 2.687 178.547 175.900 -0.067 0.000 1.166 110 Y CA 0.635 58.709 58.100 -0.043 0.000 1.163 110 Y CB -0.252 38.194 38.460 -0.023 0.000 0.974 110 Y HN 0.210 nan 8.280 nan 0.000 0.511 111 A N -0.138 122.736 122.820 0.089 0.000 1.969 111 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 111 A C 2.319 179.870 177.584 -0.054 0.000 1.169 111 A CA 1.455 53.500 52.037 0.014 0.000 0.635 111 A CB -0.925 18.082 19.000 0.011 0.000 0.810 111 A HN 0.429 nan 8.150 nan 0.000 0.445 112 A N -0.493 122.231 122.820 -0.160 0.000 1.854 112 A HA 0.097 4.416 4.320 -0.001 0.000 0.214 112 A C 1.942 179.301 177.584 -0.375 0.000 1.192 112 A CA 1.402 53.216 52.037 -0.371 0.000 0.611 112 A CB -0.590 17.938 19.000 -0.786 0.000 0.832 112 A HN 0.351 nan 8.150 nan 0.000 0.442 113 L N -0.028 121.009 121.223 -0.310 0.000 2.021 113 L HA -0.255 4.084 4.340 -0.001 0.000 0.215 113 L C 2.944 179.825 176.870 0.019 0.000 1.074 113 L CA 2.186 56.985 54.840 -0.069 0.000 0.760 113 L CB -1.386 40.701 42.059 0.047 0.000 0.889 113 L HN 0.446 nan 8.230 nan 0.000 0.433 114 A N -2.085 120.747 122.820 0.020 0.000 1.930 114 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 114 A C 2.313 179.953 177.584 0.093 0.000 1.175 114 A CA 2.064 54.128 52.037 0.046 0.000 0.627 114 A CB -0.846 18.160 19.000 0.011 0.000 0.815 114 A HN 0.455 nan 8.150 nan 0.000 0.443 115 T N -0.079 114.521 114.554 0.076 0.000 2.708 115 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 115 T C 1.917 176.764 174.700 0.244 0.000 1.037 115 T CA 1.751 63.953 62.100 0.169 0.000 1.146 115 T CB -0.506 68.405 68.868 0.073 0.000 0.865 115 T HN 0.182 nan 8.240 nan 0.000 0.435 116 V N 1.592 121.603 119.914 0.162 0.000 2.287 116 V HA -0.150 3.969 4.120 -0.001 0.000 0.248 116 V C 2.524 178.676 176.094 0.096 0.000 1.053 116 V CA 1.552 63.967 62.300 0.191 0.000 1.027 116 V CB -0.819 31.165 31.823 0.268 0.000 0.646 116 V HN 0.415 nan 8.190 nan 0.000 0.447 117 L N -1.441 119.849 121.223 0.112 0.000 2.012 117 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 117 L C 2.531 179.444 176.870 0.072 0.000 1.073 117 L CA 2.154 57.040 54.840 0.076 0.000 0.748 117 L CB -0.713 41.399 42.059 0.089 0.000 0.891 117 L HN 0.359 nan 8.230 nan 0.000 0.431 118 Y N -0.482 119.821 120.300 0.005 0.000 2.128 118 Y HA -0.335 4.215 4.550 -0.001 0.000 0.284 118 Y C 2.455 178.270 175.900 -0.141 0.000 1.154 118 Y CA 1.702 59.782 58.100 -0.033 0.000 1.149 118 Y CB -0.420 38.052 38.460 0.020 0.000 0.976 118 Y HN 0.053 nan 8.280 nan 0.000 0.505 119 Y N -0.027 120.177 120.300 -0.159 0.000 2.263 119 Y HA -0.206 4.344 4.550 -0.001 0.000 0.292 119 Y C 2.787 178.251 175.900 -0.727 0.000 1.130 119 Y CA 1.794 59.659 58.100 -0.392 0.000 1.179 119 Y CB -0.791 37.498 38.460 -0.285 0.000 0.998 119 Y HN 0.204 nan 8.280 nan 0.000 0.532 120 Q N 0.023 119.390 119.800 -0.720 0.000 2.135 120 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 120 Q C 1.417 177.292 176.000 -0.207 0.000 0.981 120 Q CA 1.337 56.833 55.803 -0.511 0.000 0.856 120 Q CB -0.205 28.407 28.738 -0.210 0.000 0.902 120 Q HN 0.409 nan 8.270 nan 0.000 0.425 121 A N -0.144 122.560 122.820 -0.193 0.000 2.579 121 A HA 0.207 4.526 4.320 -0.001 0.000 0.273 121 A C 0.326 177.833 177.584 -0.128 0.000 1.363 121 A CA 0.360 52.318 52.037 -0.132 0.000 0.953 121 A CB -0.036 18.907 19.000 -0.094 0.000 1.034 121 A HN 0.285 nan 8.150 nan 0.000 0.536 122 S N 0.340 115.939 115.700 -0.169 0.000 3.549 122 S HA -0.256 4.213 4.470 -0.001 0.000 0.366 122 S C 0.379 174.787 174.600 -0.321 0.000 1.012 122 S CA 1.149 59.272 58.200 -0.128 0.000 1.141 122 S CB -1.950 61.276 63.200 0.044 0.000 0.910 122 S HN 0.971 nan 8.310 nan 0.000 0.471 123 Q N -1.602 117.714 119.800 -0.807 0.000 2.478 123 Q HA -0.226 4.113 4.340 -0.001 0.000 0.286 123 Q C -0.253 174.972 176.000 -1.292 0.000 1.299 123 Q CA 1.065 55.995 55.803 -1.455 0.000 0.826 123 Q CB -1.515 26.659 28.738 -0.940 0.000 1.199 123 Q HN 0.838 nan 8.270 nan 0.000 0.451 124 H N -0.345 118.241 119.070 -0.807 0.000 2.538 124 H HA 0.394 4.949 4.556 -0.001 0.000 0.353 124 H C 0.165 175.416 175.328 -0.128 0.000 1.109 124 H CA -1.131 54.720 56.048 -0.328 0.000 1.192 124 H CB 1.416 31.063 29.762 -0.191 0.000 1.555 124 H HN 0.134 nan 8.280 nan 0.000 0.518 125 M N 1.468 121.205 119.600 0.228 0.000 2.240 125 M HA 0.116 4.596 4.480 -0.001 0.000 0.317 125 M C -0.128 176.247 176.300 0.125 0.000 1.087 125 M CA 0.744 56.190 55.300 0.243 0.000 1.176 125 M CB 0.342 33.032 32.600 0.150 0.000 1.439 125 M HN 0.613 nan 8.290 nan 0.000 0.452 126 T N 2.011 116.623 114.554 0.096 0.000 2.885 126 T HA 0.647 4.996 4.350 -0.001 0.000 0.322 126 T C 0.392 175.112 174.700 0.033 0.000 1.387 126 T CA -0.141 61.990 62.100 0.052 0.000 1.041 126 T CB 1.306 70.205 68.868 0.052 0.000 1.287 126 T HN 0.724 nan 8.240 nan 0.000 0.491 127 A N 1.655 124.483 122.820 0.014 0.000 1.883 127 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 127 A C 1.974 179.558 177.584 0.001 0.000 1.186 127 A CA 1.862 53.900 52.037 0.002 0.000 0.624 127 A CB -0.638 18.359 19.000 -0.005 0.000 0.822 127 A HN 0.874 nan 8.150 nan 0.000 0.444 128 Q N -0.959 118.847 119.800 0.010 0.000 2.096 128 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 128 Q C 2.241 178.251 176.000 0.016 0.000 0.982 128 Q CA 2.030 57.840 55.803 0.012 0.000 0.850 128 Q CB -0.477 28.276 28.738 0.024 0.000 0.901 128 Q HN 0.718 nan 8.270 nan 0.000 0.422 129 T N 0.596 115.171 114.554 0.036 0.000 2.708 129 T HA -0.179 4.171 4.350 -0.001 0.000 0.266 129 T C 1.746 176.448 174.700 0.004 0.000 1.037 129 T CA 1.386 63.515 62.100 0.048 0.000 1.146 129 T CB -0.221 68.719 68.868 0.120 0.000 0.865 129 T HN 0.260 nan 8.240 nan 0.000 0.435 130 R N 0.832 121.329 120.500 -0.005 0.000 2.120 130 R HA 0.011 4.350 4.340 -0.001 0.000 0.234 130 R C 2.501 178.767 176.300 -0.057 0.000 1.123 130 R CA 1.220 57.300 56.100 -0.035 0.000 0.975 130 R CB -0.350 29.931 30.300 -0.030 0.000 0.866 130 R HN 0.385 nan 8.270 nan 0.000 0.446 131 A N 0.475 123.261 122.820 -0.056 0.000 1.929 131 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 131 A C 2.055 179.554 177.584 -0.142 0.000 1.176 131 A CA 1.012 52.994 52.037 -0.090 0.000 0.628 131 A CB -0.237 18.718 19.000 -0.075 0.000 0.816 131 A HN 0.230 nan 8.150 nan 0.000 0.444 132 M N -0.296 119.242 119.600 -0.103 0.000 2.159 132 M HA -0.052 4.427 4.480 -0.001 0.000 0.263 132 M C 2.093 178.328 176.300 -0.109 0.000 1.063 132 M CA 1.224 56.456 55.300 -0.114 0.000 1.110 132 M CB -1.201 31.403 32.600 0.008 0.000 1.374 132 M HN 0.420 nan 8.290 nan 0.000 0.411 133 I N 0.107 120.631 120.570 -0.077 0.000 2.252 133 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 133 I C 1.856 177.921 176.117 -0.086 0.000 1.102 133 I CA 1.120 62.379 61.300 -0.069 0.000 1.385 133 I CB -0.465 37.489 38.000 -0.076 0.000 1.064 133 I HN 0.220 nan 8.210 nan 0.000 0.414 134 D N 0.939 121.274 120.400 -0.109 0.000 2.144 134 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 134 D C 2.170 178.383 176.300 -0.146 0.000 0.978 134 D CA 1.077 55.012 54.000 -0.109 0.000 0.833 134 D CB -0.096 40.645 40.800 -0.099 0.000 0.961 134 D HN 0.282 nan 8.370 nan 0.000 0.470 135 K N 0.728 120.969 120.400 -0.265 0.000 2.026 135 K HA -0.037 4.282 4.320 -0.001 0.000 0.208 135 K C 2.173 178.654 176.600 -0.198 0.000 1.048 135 K CA 1.031 57.063 56.287 -0.425 0.000 0.929 135 K CB -0.098 31.748 32.500 -1.089 0.000 0.713 135 K HN 0.002 nan 8.250 nan 0.000 0.439 136 A N 1.643 124.418 122.820 -0.074 0.000 1.892 136 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 136 A C 2.038 179.658 177.584 0.060 0.000 1.188 136 A CA 1.531 53.642 52.037 0.123 0.000 0.631 136 A CB -0.756 18.300 19.000 0.094 0.000 0.822 136 A HN 0.214 nan 8.150 nan 0.000 0.447 137 L N -1.128 120.095 121.223 0.001 0.000 2.552 137 L HA 0.004 4.343 4.340 -0.001 0.000 0.227 137 L C 2.620 179.489 176.870 -0.002 0.000 1.146 137 L CA 0.461 55.299 54.840 -0.004 0.000 0.858 137 L CB -0.235 41.809 42.059 -0.025 0.000 0.969 137 L HN 0.464 nan 8.230 nan 0.000 0.451 138 A N -0.443 122.376 122.820 -0.003 0.000 2.081 138 A HA 0.099 4.418 4.320 -0.001 0.000 0.214 138 A C 2.023 179.624 177.584 0.027 0.000 1.158 138 A CA 0.547 52.584 52.037 -0.000 0.000 0.724 138 A CB -0.044 18.943 19.000 -0.020 0.000 0.826 138 A HN 0.359 nan 8.150 nan 0.000 0.463 139 L N -1.064 120.193 121.223 0.057 0.000 2.416 139 L HA 0.191 4.530 4.340 -0.001 0.000 0.216 139 L C -0.058 176.840 176.870 0.047 0.000 1.098 139 L CA 0.416 55.297 54.840 0.068 0.000 0.840 139 L CB 0.455 42.585 42.059 0.119 0.000 0.981 139 L HN 0.280 nan 8.230 nan 0.000 0.462 140 D N -1.460 118.964 120.400 0.040 0.000 2.312 140 D HA 0.045 4.685 4.640 -0.001 0.000 0.229 140 D C 0.738 177.049 176.300 0.018 0.000 1.337 140 D CA 0.007 54.024 54.000 0.028 0.000 0.964 140 D CB 0.971 41.790 40.800 0.031 0.000 1.456 140 D HN -0.038 nan 8.370 nan 0.000 0.547 141 S N 2.481 118.188 115.700 0.011 0.000 2.500 141 S HA -0.080 4.389 4.470 -0.001 0.000 0.239 141 S C 0.901 175.503 174.600 0.003 0.000 0.989 141 S CA 0.432 58.634 58.200 0.003 0.000 0.951 141 S CB -0.030 63.170 63.200 0.001 0.000 0.759 141 S HN 0.435 nan 8.310 nan 0.000 0.523 142 N N 1.142 119.847 118.700 0.008 0.000 2.275 142 N HA 0.160 4.899 4.740 -0.001 0.000 0.236 142 N C -0.543 174.975 175.510 0.013 0.000 1.154 142 N CA -0.071 52.985 53.050 0.010 0.000 0.866 142 N CB 0.246 38.740 38.487 0.011 0.000 1.093 142 N HN 0.353 nan 8.380 nan 0.000 0.515 143 E N 1.384 121.591 120.200 0.013 0.000 2.292 143 E HA 0.058 4.407 4.350 -0.001 0.000 0.265 143 E C 1.145 177.752 176.600 0.012 0.000 1.093 143 E CA -0.031 56.379 56.400 0.016 0.000 0.922 143 E CB 0.518 30.231 29.700 0.022 0.000 1.001 143 E HN 0.278 nan 8.360 nan 0.000 0.444 144 I N 2.822 123.402 120.570 0.017 0.000 2.353 144 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 144 I C 2.035 178.165 176.117 0.022 0.000 1.119 144 I CA 0.769 62.083 61.300 0.024 0.000 1.417 144 I CB -0.052 37.966 38.000 0.030 0.000 1.078 144 I HN 0.403 nan 8.210 nan 0.000 0.421 145 T N 0.907 115.471 114.554 0.016 0.000 2.720 145 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 145 T C 2.042 176.738 174.700 -0.006 0.000 1.037 145 T CA 1.607 63.714 62.100 0.011 0.000 1.144 145 T CB -0.286 68.588 68.868 0.009 0.000 0.864 145 T HN 0.480 nan 8.240 nan 0.000 0.444 146 A N 1.060 123.873 122.820 -0.012 0.000 1.872 146 A HA 0.103 4.422 4.320 -0.001 0.000 0.214 146 A C 2.314 179.864 177.584 -0.057 0.000 1.187 146 A CA 0.976 52.991 52.037 -0.036 0.000 0.614 146 A CB -0.792 18.194 19.000 -0.023 0.000 0.826 146 A HN 0.458 nan 8.150 nan 0.000 0.442 147 L N -0.862 120.338 121.223 -0.038 0.000 2.079 147 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 147 L C 2.718 179.549 176.870 -0.064 0.000 1.081 147 L CA 1.073 55.882 54.840 -0.053 0.000 0.752 147 L CB -0.450 41.597 42.059 -0.019 0.000 0.896 147 L HN 0.360 nan 8.230 nan 0.000 0.433 148 M N -0.880 118.714 119.600 -0.009 0.000 2.288 148 M HA -0.105 4.374 4.480 -0.001 0.000 0.266 148 M C 2.301 178.589 176.300 -0.020 0.000 1.072 148 M CA 1.458 56.785 55.300 0.045 0.000 1.132 148 M CB -0.674 31.995 32.600 0.115 0.000 1.386 148 M HN 0.264 nan 8.290 nan 0.000 0.432 149 L N -0.284 120.885 121.223 -0.089 0.000 2.056 149 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 149 L C 2.432 179.135 176.870 -0.278 0.000 1.078 149 L CA 0.953 55.656 54.840 -0.229 0.000 0.749 149 L CB -0.579 41.312 42.059 -0.281 0.000 0.901 149 L HN 0.241 nan 8.230 nan 0.000 0.433 150 L N -0.543 120.550 121.223 -0.218 0.000 2.017 150 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 150 L C 2.909 179.618 176.870 -0.268 0.000 1.073 150 L CA 1.276 55.984 54.840 -0.219 0.000 0.745 150 L CB -0.728 41.227 42.059 -0.173 0.000 0.894 150 L HN 0.262 nan 8.230 nan 0.000 0.432 151 A N -0.713 121.891 122.820 -0.360 0.000 1.873 151 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 151 A C 2.489 179.722 177.584 -0.586 0.000 1.193 151 A CA 2.450 54.073 52.037 -0.691 0.000 0.629 151 A CB -0.819 17.436 19.000 -1.241 0.000 0.826 151 A HN 0.389 nan 8.150 nan 0.000 0.447 152 S N -0.888 114.670 115.700 -0.237 0.000 2.383 152 S HA -0.146 4.323 4.470 -0.001 0.000 0.227 152 S C 1.772 176.399 174.600 0.045 0.000 1.026 152 S CA 1.519 59.741 58.200 0.036 0.000 0.981 152 S CB -0.371 62.898 63.200 0.115 0.000 0.818 152 S HN 0.751 nan 8.310 nan 0.000 0.472 153 D N 1.109 121.472 120.400 -0.062 0.000 2.123 153 D HA 0.059 4.698 4.640 -0.001 0.000 0.200 153 D C 2.005 178.290 176.300 -0.025 0.000 0.976 153 D CA 1.041 55.041 54.000 -0.001 0.000 0.831 153 D CB -0.263 40.494 40.800 -0.071 0.000 0.974 153 D HN 0.282 nan 8.370 nan 0.000 0.469 154 A N -0.011 122.742 122.820 -0.112 0.000 1.892 154 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 154 A C 2.226 179.727 177.584 -0.139 0.000 1.188 154 A CA 1.538 53.482 52.037 -0.154 0.000 0.631 154 A CB -1.429 17.440 19.000 -0.218 0.000 0.822 154 A HN 0.476 nan 8.150 nan 0.000 0.447 155 F N -0.363 119.468 119.950 -0.199 0.000 2.126 155 F HA -0.231 4.295 4.527 -0.001 0.000 0.299 155 F C 2.251 178.024 175.800 -0.045 0.000 1.096 155 F CA 2.058 60.033 58.000 -0.042 0.000 1.255 155 F CB -0.053 39.077 39.000 0.216 0.000 0.997 155 F HN 0.116 nan 8.300 nan 0.000 0.479 156 M N -0.281 119.487 119.600 0.280 0.000 2.394 156 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 156 M C 1.606 177.912 176.300 0.009 0.000 1.073 156 M CA 1.329 56.746 55.300 0.195 0.000 1.111 156 M CB -1.012 31.674 32.600 0.142 0.000 1.401 156 M HN 0.315 nan 8.290 nan 0.000 0.448 157 Q N -0.663 119.090 119.800 -0.077 0.000 2.360 157 Q HA 0.318 4.657 4.340 -0.001 0.000 0.202 157 Q C 0.725 176.566 176.000 -0.265 0.000 0.915 157 Q CA 0.433 56.160 55.803 -0.128 0.000 0.943 157 Q CB 0.298 28.974 28.738 -0.103 0.000 1.064 157 Q HN 0.500 nan 8.270 nan 0.000 0.511 158 A N 0.986 123.507 122.820 -0.499 0.000 2.952 158 A HA -0.227 4.092 4.320 -0.001 0.000 0.252 158 A C -0.200 176.805 177.584 -0.966 0.000 1.323 158 A CA 0.803 52.260 52.037 -0.967 0.000 0.957 158 A CB -2.456 16.297 19.000 -0.412 0.000 1.130 158 A HN 0.596 nan 8.150 nan 0.000 0.799 159 N N -0.128 118.182 118.700 -0.651 0.000 3.298 159 N HA 0.437 5.176 4.740 -0.001 0.000 0.292 159 N C 0.714 176.010 175.510 -0.358 0.000 1.271 159 N CA -0.202 52.610 53.050 -0.395 0.000 1.184 159 N CB -0.130 38.216 38.487 -0.235 0.000 1.452 159 N HN 0.604 nan 8.380 nan 0.000 0.534 160 Y N 0.560 120.789 120.300 -0.118 0.000 2.256 160 Y HA -0.253 4.297 4.550 -0.002 0.000 0.288 160 Y C 2.423 178.289 175.900 -0.058 0.000 1.155 160 Y CA 0.760 58.803 58.100 -0.095 0.000 1.203 160 Y CB -0.023 38.373 38.460 -0.107 0.000 0.980 160 Y HN 0.452 nan 8.280 nan 0.000 0.530 161 A N -0.143 122.704 122.820 0.046 0.000 1.933 161 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 161 A C 2.184 179.747 177.584 -0.034 0.000 1.175 161 A CA 1.736 53.770 52.037 -0.005 0.000 0.628 161 A CB -0.611 18.357 19.000 -0.054 0.000 0.814 161 A HN 0.538 nan 8.150 nan 0.000 0.444 162 Q N -0.785 118.969 119.800 -0.076 0.000 2.083 162 Q HA -0.047 4.292 4.340 -0.001 0.000 0.198 162 Q C 2.322 178.223 176.000 -0.166 0.000 0.969 162 Q CA 1.120 56.857 55.803 -0.111 0.000 0.838 162 Q CB -0.282 28.377 28.738 -0.131 0.000 0.900 162 Q HN 0.618 nan 8.270 nan 0.000 0.436 163 A N 1.249 123.947 122.820 -0.203 0.000 1.859 163 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 163 A C 1.992 179.409 177.584 -0.278 0.000 1.198 163 A CA 1.646 53.427 52.037 -0.426 0.000 0.629 163 A CB -0.966 17.848 19.000 -0.310 0.000 0.830 163 A HN 0.458 nan 8.150 nan 0.000 0.446 164 I N -0.744 119.879 120.570 0.088 0.000 2.113 164 I HA -0.358 3.811 4.170 -0.001 0.000 0.242 164 I C 2.635 178.825 176.117 0.122 0.000 1.064 164 I CA 2.193 63.627 61.300 0.224 0.000 1.320 164 I CB -0.533 37.568 38.000 0.169 0.000 1.028 164 I HN 0.541 nan 8.210 nan 0.000 0.406 165 E N 0.966 121.182 120.200 0.027 0.000 2.085 165 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 165 E C 2.335 178.933 176.600 -0.004 0.000 0.994 165 E CA 1.283 57.688 56.400 0.008 0.000 0.801 165 E CB -0.026 29.659 29.700 -0.024 0.000 0.743 165 E HN 0.435 nan 8.360 nan 0.000 0.453 166 L N -0.494 120.682 121.223 -0.078 0.000 2.027 166 L HA -0.165 4.174 4.340 -0.001 0.000 0.206 166 L C 2.458 179.322 176.870 -0.010 0.000 1.074 166 L CA 0.784 55.557 54.840 -0.112 0.000 0.745 166 L CB -0.496 41.407 42.059 -0.261 0.000 0.898 166 L HN 0.339 nan 8.230 nan 0.000 0.433 167 W N 0.387 121.701 121.300 0.024 0.000 2.374 167 W HA -0.176 4.483 4.660 -0.002 0.000 0.288 167 W C 2.673 179.202 176.519 0.017 0.000 1.218 167 W CA 1.100 58.458 57.345 0.022 0.000 1.245 167 W CB -0.615 28.867 29.460 0.036 0.000 1.126 167 W HN 0.290 nan 8.180 nan 0.000 0.545 168 Q N 0.990 120.927 119.800 0.229 0.000 2.079 168 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 168 Q C 2.222 178.275 176.000 0.089 0.000 0.974 168 Q CA 2.015 57.897 55.803 0.131 0.000 0.840 168 Q CB -0.529 28.267 28.738 0.097 0.000 0.898 168 Q HN 0.160 nan 8.270 nan 0.000 0.430 169 K N -0.750 119.692 120.400 0.071 0.000 2.032 169 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 169 K C 1.841 178.474 176.600 0.054 0.000 1.048 169 K CA 1.678 57.991 56.287 0.045 0.000 0.927 169 K CB -0.165 32.347 32.500 0.020 0.000 0.712 169 K HN 0.163 nan 8.250 nan 0.000 0.441 170 V N 1.741 121.704 119.914 0.081 0.000 2.255 170 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 170 V C 2.511 178.649 176.094 0.074 0.000 1.051 170 V CA 2.208 64.560 62.300 0.086 0.000 1.018 170 V CB -0.451 31.452 31.823 0.134 0.000 0.641 170 V HN 0.484 nan 8.190 nan 0.000 0.445 171 M N -0.028 119.624 119.600 0.087 0.000 2.106 171 M HA -0.265 4.215 4.480 -0.001 0.000 0.259 171 M C 1.812 178.137 176.300 0.041 0.000 1.068 171 M CA 2.179 57.514 55.300 0.059 0.000 1.100 171 M CB -0.441 32.196 32.600 0.063 0.000 1.351 171 M HN 0.331 nan 8.290 nan 0.000 0.404 172 D N 0.311 120.736 120.400 0.043 0.000 2.309 172 D HA -0.090 4.549 4.640 -0.001 0.000 0.212 172 D C 1.820 178.135 176.300 0.024 0.000 0.968 172 D CA 1.012 55.031 54.000 0.030 0.000 0.882 172 D CB -0.253 40.565 40.800 0.029 0.000 0.918 172 D HN 0.451 nan 8.370 nan 0.000 0.503 173 L N 0.067 121.306 121.223 0.027 0.000 2.465 173 L HA -0.001 4.339 4.340 -0.001 0.000 0.224 173 L C 0.814 177.694 176.870 0.016 0.000 1.145 173 L CA 0.107 54.959 54.840 0.021 0.000 0.834 173 L CB -0.483 41.590 42.059 0.024 0.000 0.944 173 L HN 0.085 nan 8.230 nan 0.000 0.451 174 N N 0.840 119.550 118.700 0.017 0.000 2.725 174 N HA -0.190 4.549 4.740 -0.001 0.000 0.251 174 N C -0.033 175.482 175.510 0.008 0.000 1.031 174 N CA 0.361 53.417 53.050 0.011 0.000 0.720 174 N CB -0.266 38.225 38.487 0.006 0.000 0.930 174 N HN 0.263 nan 8.380 nan 0.000 0.543 175 S N 0.330 116.037 115.700 0.013 0.000 2.541 175 S HA 0.465 4.934 4.470 -0.001 0.000 0.283 175 S C -1.084 173.522 174.600 0.010 0.000 1.196 175 S CA -1.372 56.834 58.200 0.011 0.000 1.062 175 S CB 1.486 64.695 63.200 0.016 0.000 1.009 175 S HN 0.206 nan 8.310 nan 0.000 0.502 176 P HA 0.044 nan 4.420 nan 0.000 0.242 176 P C 0.941 178.249 177.300 0.014 0.000 1.197 176 P CA 0.237 63.342 63.100 0.007 0.000 0.765 176 P CB 0.148 31.845 31.700 -0.005 0.000 0.936 177 R N -0.267 120.241 120.500 0.013 0.000 2.075 177 R HA 0.048 4.387 4.340 -0.001 0.000 0.226 177 R C 0.775 177.083 176.300 0.013 0.000 1.114 177 R CA 0.954 57.062 56.100 0.013 0.000 0.972 177 R CB 0.017 30.326 30.300 0.015 0.000 0.869 177 R HN 0.025 nan 8.270 nan 0.000 0.437 178 I N 1.872 122.452 120.570 0.016 0.000 2.404 178 I HA 0.131 4.300 4.170 -0.001 0.000 0.293 178 I C -0.614 175.504 176.117 0.001 0.000 0.992 178 I CA -1.340 59.966 61.300 0.010 0.000 1.149 178 I CB 1.065 39.079 38.000 0.023 0.000 1.315 178 I HN 0.126 nan 8.210 nan 0.000 0.446 179 N N 4.657 123.351 118.700 -0.010 0.000 2.417 179 N HA -0.062 4.677 4.740 -0.001 0.000 0.272 179 N C 0.970 176.461 175.510 -0.032 0.000 1.304 179 N CA 0.322 53.361 53.050 -0.018 0.000 0.906 179 N CB 0.521 38.992 38.487 -0.027 0.000 1.135 179 N HN 0.310 nan 8.380 nan 0.000 0.483 180 R N 1.416 121.904 120.500 -0.021 0.000 2.120 180 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 180 R C 1.872 178.144 176.300 -0.047 0.000 1.123 180 R CA 1.795 57.880 56.100 -0.026 0.000 0.975 180 R CB -0.756 29.537 30.300 -0.011 0.000 0.866 180 R HN 0.813 nan 8.270 nan 0.000 0.446 181 T N -2.152 112.374 114.554 -0.047 0.000 2.962 181 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 181 T C 1.764 176.408 174.700 -0.092 0.000 1.088 181 T CA 1.072 63.137 62.100 -0.058 0.000 1.127 181 T CB -0.107 68.735 68.868 -0.044 0.000 0.883 181 T HN 0.330 nan 8.240 nan 0.000 0.493 182 Q N 0.823 120.559 119.800 -0.107 0.000 2.049 182 Q HA 0.002 4.341 4.340 -0.001 0.000 0.198 182 Q C 2.332 178.172 176.000 -0.267 0.000 0.971 182 Q CA 1.042 56.747 55.803 -0.164 0.000 0.833 182 Q CB -0.360 28.295 28.738 -0.138 0.000 0.896 182 Q HN 0.590 nan 8.270 nan 0.000 0.434 183 L N 0.217 121.298 121.223 -0.236 0.000 2.042 183 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 183 L C 2.486 179.217 176.870 -0.232 0.000 1.076 183 L CA 0.909 55.573 54.840 -0.294 0.000 0.749 183 L CB -0.546 41.449 42.059 -0.108 0.000 0.893 183 L HN 0.142 nan 8.230 nan 0.000 0.432 184 V N -0.185 119.649 119.914 -0.134 0.000 2.295 184 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 184 V C 2.447 178.474 176.094 -0.111 0.000 1.049 184 V CA 1.850 64.099 62.300 -0.085 0.000 1.024 184 V CB -0.490 31.302 31.823 -0.052 0.000 0.648 184 V HN 0.461 nan 8.190 nan 0.000 0.447 185 E N -0.002 120.111 120.200 -0.145 0.000 2.110 185 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 185 E C 2.432 178.911 176.600 -0.202 0.000 0.988 185 E CA 1.567 57.882 56.400 -0.142 0.000 0.804 185 E CB -0.210 29.410 29.700 -0.134 0.000 0.745 185 E HN 0.519 nan 8.360 nan 0.000 0.458 186 S N 0.881 116.340 115.700 -0.401 0.000 2.368 186 S HA -0.102 4.367 4.470 -0.001 0.000 0.224 186 S C 2.059 176.464 174.600 -0.325 0.000 1.029 186 S CA 0.719 58.517 58.200 -0.671 0.000 0.988 186 S CB -0.123 62.098 63.200 -1.631 0.000 0.838 186 S HN 0.187 nan 8.310 nan 0.000 0.462 187 I N 2.078 122.543 120.570 -0.174 0.000 2.179 187 I HA -0.198 3.972 4.170 -0.001 0.000 0.242 187 I C 2.055 178.234 176.117 0.104 0.000 1.088 187 I CA 0.893 62.275 61.300 0.136 0.000 1.357 187 I CB -0.425 37.649 38.000 0.123 0.000 1.051 187 I HN 0.218 nan 8.210 nan 0.000 0.409 188 N N 0.474 119.190 118.700 0.026 0.000 2.166 188 N HA -0.211 4.528 4.740 -0.001 0.000 0.186 188 N C 1.756 177.284 175.510 0.031 0.000 1.019 188 N CA 1.333 54.395 53.050 0.020 0.000 0.856 188 N CB -0.341 38.142 38.487 -0.006 0.000 0.993 188 N HN 0.226 nan 8.380 nan 0.000 0.426 189 M N 1.109 120.746 119.600 0.061 0.000 2.117 189 M HA 0.025 4.504 4.480 -0.001 0.000 0.262 189 M C 1.832 178.195 176.300 0.104 0.000 1.065 189 M CA 1.108 56.479 55.300 0.119 0.000 1.114 189 M CB -0.657 32.065 32.600 0.203 0.000 1.361 189 M HN 0.150 nan 8.290 nan 0.000 0.408 190 A N -0.185 122.779 122.820 0.240 0.000 1.933 190 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 190 A C 2.185 179.657 177.584 -0.186 0.000 1.175 190 A CA 1.858 53.919 52.037 0.042 0.000 0.628 190 A CB -0.657 18.632 19.000 0.482 0.000 0.814 190 A HN 0.584 nan 8.150 nan 0.000 0.444 191 K N -0.882 119.500 120.400 -0.031 0.000 2.032 191 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 191 K C 1.965 178.502 176.600 -0.105 0.000 1.048 191 K CA 1.490 57.747 56.287 -0.050 0.000 0.927 191 K CB -0.475 32.026 32.500 0.003 0.000 0.712 191 K HN 0.417 nan 8.250 nan 0.000 0.441 192 L N 1.596 122.760 121.223 -0.099 0.000 2.042 192 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 192 L C 1.920 178.680 176.870 -0.183 0.000 1.076 192 L CA 1.591 56.370 54.840 -0.101 0.000 0.749 192 L CB -0.342 41.680 42.059 -0.061 0.000 0.893 192 L HN 0.134 nan 8.230 nan 0.000 0.432 193 L N -1.205 119.806 121.223 -0.353 0.000 2.109 193 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 193 L C 2.586 179.127 176.870 -0.549 0.000 1.086 193 L CA 0.968 55.493 54.840 -0.525 0.000 0.760 193 L CB -0.525 40.991 42.059 -0.906 0.000 0.910 193 L HN 0.365 nan 8.230 nan 0.000 0.437 194 Q N 0.914 120.363 119.800 -0.586 0.000 2.030 194 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 194 Q C 2.261 178.228 176.000 -0.055 0.000 0.986 194 Q CA 1.907 57.603 55.803 -0.178 0.000 0.843 194 Q CB -0.093 28.607 28.738 -0.063 0.000 0.904 194 Q HN 0.262 nan 8.270 nan 0.000 0.420 195 R N -0.431 120.032 120.500 -0.062 0.000 2.091 195 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 195 R C 2.434 178.731 176.300 -0.006 0.000 1.136 195 R CA 1.628 57.724 56.100 -0.007 0.000 0.959 195 R CB -0.333 29.959 30.300 -0.014 0.000 0.856 195 R HN 0.261 nan 8.270 nan 0.000 0.437 196 R N -0.112 120.362 120.500 -0.043 0.000 2.096 196 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 196 R C 2.465 178.751 176.300 -0.023 0.000 1.127 196 R CA 1.441 57.517 56.100 -0.041 0.000 0.968 196 R CB -0.429 29.836 30.300 -0.059 0.000 0.861 196 R HN 0.152 nan 8.270 nan 0.000 0.440 197 S N 0.903 116.616 115.700 0.021 0.000 2.355 197 S HA -0.132 4.338 4.470 -0.001 0.000 0.222 197 S C 1.318 176.019 174.600 0.170 0.000 1.031 197 S CA 1.357 59.631 58.200 0.124 0.000 0.993 197 S CB -0.138 63.188 63.200 0.209 0.000 0.859 197 S HN 0.185 nan 8.310 nan 0.000 0.453 198 D N 1.383 121.860 120.400 0.128 0.000 2.116 198 D HA -0.100 4.539 4.640 -0.001 0.000 0.193 198 D C 1.933 178.253 176.300 0.034 0.000 0.998 198 D CA 1.165 55.234 54.000 0.114 0.000 0.836 198 D CB -0.496 40.374 40.800 0.117 0.000 0.951 198 D HN 0.375 nan 8.370 nan 0.000 0.449 199 L N 0.637 121.873 121.223 0.023 0.000 2.027 199 L HA -0.146 4.194 4.340 -0.001 0.000 0.206 199 L C 2.511 179.263 176.870 -0.197 0.000 1.074 199 L CA 1.354 56.167 54.840 -0.044 0.000 0.745 199 L CB -0.518 41.523 42.059 -0.030 0.000 0.898 199 L HN 0.145 nan 8.230 nan 0.000 0.433 200 E N -0.480 119.614 120.200 -0.177 0.000 2.153 200 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 200 E C 1.433 177.867 176.600 -0.276 0.000 0.988 200 E CA 1.648 57.885 56.400 -0.271 0.000 0.811 200 E CB -0.283 29.226 29.700 -0.318 0.000 0.746 200 E HN 0.625 nan 8.360 nan 0.000 0.466 201 H N -1.274 117.800 119.070 0.007 0.000 2.551 201 H HA 0.198 4.753 4.556 -0.001 0.000 0.271 201 H C -0.446 174.988 175.328 0.177 0.000 0.984 201 H CA 0.402 56.508 56.048 0.097 0.000 1.164 201 H CB 0.284 30.067 29.762 0.035 0.000 1.437 201 H HN 0.291 nan 8.280 nan 0.000 0.550 202 H N -0.480 118.597 119.070 0.012 0.000 2.839 202 H HA -0.237 4.318 4.556 -0.001 0.000 0.298 202 H C -0.234 174.834 175.328 -0.433 0.000 1.224 202 H CA 0.826 56.758 56.048 -0.193 0.000 1.144 202 H CB -1.957 27.814 29.762 0.016 0.000 1.372 202 H HN 0.586 nan 8.280 nan 0.000 0.408 203 H N 0.897 119.750 119.070 -0.361 0.000 2.486 203 H HA 0.125 4.680 4.556 -0.001 0.000 0.239 203 H C 0.411 175.608 175.328 -0.219 0.000 1.480 203 H CA -0.385 55.546 56.048 -0.194 0.000 1.324 203 H CB 0.154 29.862 29.762 -0.089 0.000 1.486 203 H HN 0.558 nan 8.280 nan 0.000 0.544 204 H N 2.337 121.424 119.070 0.029 0.000 2.553 204 H HA 0.011 4.566 4.556 -0.001 0.000 0.265 204 H C 0.819 176.132 175.328 -0.024 0.000 0.964 204 H CA 0.046 56.106 56.048 0.020 0.000 1.156 204 H CB 0.632 30.428 29.762 0.057 0.000 1.411 204 H HN 0.637 nan 8.280 nan 0.000 0.558 205 H N 0.483 119.442 119.070 -0.184 0.000 2.630 205 H HA 0.439 4.995 4.556 -0.001 0.000 0.343 205 H C 0.211 175.430 175.328 -0.181 0.000 1.232 205 H CA -0.561 55.358 56.048 -0.215 0.000 1.294 205 H CB 1.791 31.418 29.762 -0.226 0.000 1.746 205 H HN 0.333 nan 8.280 nan 0.000 0.593 206 H N 0.000 119.013 119.070 -0.095 0.000 2.539 206 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 206 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 206 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 206 H HN 0.000 nan 8.280 nan 0.000 0.496