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 2gwo_1_D DATA FIRST_RESID 25 DATA SEQUENCE PPTLASLQRL LWVRQAATLN HIDEVWPSLF LGDAYAARDK SKLIQLGITH DATA SEQUENCE VVNAAAGKFQ VDTGAKFYRG MSLEYYGIEA DDNPFFDLSV YFLPVARYIR DATA SEQUENCE AALSVPQGRV LVHCAMGVSR SATLVLAFLM ICENMTLVEA IQTVQAHRNI DATA SEQUENCE CPNSGFLRQL QVLDNRLGRE TGRF 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.285 177.300 -0.024 0.000 1.155 25 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 25 P CB 0.000 31.636 31.700 -0.106 0.000 0.726 26 P HA 0.236 nan 4.420 nan 0.000 0.271 26 P C 0.082 177.362 177.300 -0.034 0.000 1.216 26 P CA 0.334 63.418 63.100 -0.027 0.000 0.776 26 P CB 1.081 32.764 31.700 -0.029 0.000 0.881 27 T N -0.345 114.184 114.554 -0.042 0.000 2.882 27 T HA 0.091 4.440 4.350 -0.000 0.000 0.287 27 T C 1.219 175.884 174.700 -0.058 0.000 1.014 27 T CA -0.825 61.249 62.100 -0.043 0.000 1.049 27 T CB 0.798 69.642 68.868 -0.040 0.000 1.001 27 T HN 0.169 nan 8.240 nan 0.000 0.525 28 L N 1.966 123.159 121.223 -0.051 0.000 2.042 28 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 28 L C 2.821 179.622 176.870 -0.116 0.000 1.076 28 L CA 2.368 57.168 54.840 -0.066 0.000 0.749 28 L CB -1.493 40.544 42.059 -0.038 0.000 0.893 28 L HN 0.981 nan 8.230 nan 0.000 0.432 29 A N -1.990 120.771 122.820 -0.098 0.000 1.902 29 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 29 A C 2.400 179.861 177.584 -0.206 0.000 1.181 29 A CA 1.948 53.905 52.037 -0.134 0.000 0.623 29 A CB -0.771 18.198 19.000 -0.051 0.000 0.818 29 A HN 0.489 nan 8.150 nan 0.000 0.443 30 S N -0.106 115.509 115.700 -0.143 0.000 2.383 30 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 30 S C 1.810 176.292 174.600 -0.196 0.000 1.026 30 S CA 1.249 59.365 58.200 -0.140 0.000 0.981 30 S CB -0.421 62.729 63.200 -0.083 0.000 0.818 30 S HN 0.500 nan 8.310 nan 0.000 0.472 31 L N 1.440 122.550 121.223 -0.189 0.000 2.046 31 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 31 L C 2.788 179.455 176.870 -0.338 0.000 1.077 31 L CA 1.276 55.999 54.840 -0.196 0.000 0.747 31 L CB -0.560 41.417 42.059 -0.137 0.000 0.896 31 L HN 0.373 nan 8.230 nan 0.000 0.432 32 Q N -0.487 119.011 119.800 -0.503 0.000 2.124 32 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 32 Q C 2.359 177.467 176.000 -1.485 0.000 0.977 32 Q CA 1.282 56.495 55.803 -0.983 0.000 0.850 32 Q CB -0.107 28.011 28.738 -1.033 0.000 0.901 32 Q HN 0.449 nan 8.270 nan 0.000 0.429 33 R N 0.340 120.262 120.500 -0.963 0.000 2.083 33 R HA -0.171 4.168 4.340 -0.000 0.000 0.237 33 R C 2.373 178.543 176.300 -0.215 0.000 1.137 33 R CA 1.234 57.062 56.100 -0.452 0.000 0.951 33 R CB -0.477 29.729 30.300 -0.156 0.000 0.851 33 R HN 0.168 nan 8.270 nan 0.000 0.434 34 L N 1.270 122.366 121.223 -0.211 0.000 2.013 34 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 34 L C 1.910 178.731 176.870 -0.083 0.000 1.073 34 L CA 1.768 56.544 54.840 -0.107 0.000 0.753 34 L CB -0.501 41.496 42.059 -0.103 0.000 0.890 34 L HN 0.184 nan 8.230 nan 0.000 0.432 35 L N -1.990 119.133 121.223 -0.166 0.000 2.131 35 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 35 L C 2.390 179.312 176.870 0.087 0.000 1.092 35 L CA 0.899 55.695 54.840 -0.074 0.000 0.759 35 L CB -0.644 41.339 42.059 -0.126 0.000 0.903 35 L HN 0.446 nan 8.230 nan 0.000 0.435 36 W N -0.697 120.605 121.300 0.004 0.000 2.444 36 W HA -0.029 4.630 4.660 -0.001 0.000 0.308 36 W C 2.421 178.941 176.519 0.001 0.000 1.183 36 W CA 0.305 57.651 57.345 0.002 0.000 1.340 36 W CB -1.241 28.220 29.460 0.000 0.000 1.138 36 W HN -0.122 nan 8.180 nan 0.000 0.510 37 V N 1.265 121.329 119.914 0.251 0.000 2.307 37 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 37 V C 1.330 177.475 176.094 0.085 0.000 1.045 37 V CA 1.432 63.816 62.300 0.141 0.000 1.024 37 V CB -0.796 31.091 31.823 0.107 0.000 0.651 37 V HN 0.031 nan 8.190 nan 0.000 0.449 38 R N 1.752 122.291 120.500 0.066 0.000 3.710 38 R HA 0.282 4.621 4.340 -0.000 0.000 0.201 38 R C -0.314 176.009 176.300 0.039 0.000 1.641 38 R CA 0.140 56.263 56.100 0.038 0.000 1.390 38 R CB -0.276 30.036 30.300 0.019 0.000 1.341 38 R HN 0.593 nan 8.270 nan 0.000 0.728 39 Q N 0.480 120.306 119.800 0.043 0.000 2.375 39 Q HA 0.513 4.852 4.340 -0.000 0.000 0.271 39 Q C -0.662 175.352 176.000 0.023 0.000 1.074 39 Q CA -0.719 55.107 55.803 0.038 0.000 0.808 39 Q CB 2.696 31.466 28.738 0.054 0.000 1.327 39 Q HN 0.463 nan 8.270 nan 0.000 0.441 40 A N 0.908 123.738 122.820 0.017 0.000 2.280 40 A HA 0.551 4.871 4.320 -0.000 0.000 0.268 40 A C 0.881 178.471 177.584 0.009 0.000 1.111 40 A CA 0.514 52.556 52.037 0.009 0.000 0.814 40 A CB 0.163 19.167 19.000 0.006 0.000 1.093 40 A HN 0.906 nan 8.150 nan 0.000 0.498 41 A N -0.701 122.121 122.820 0.003 0.000 2.066 41 A HA 0.334 4.653 4.320 -0.000 0.000 0.218 41 A C 1.221 178.802 177.584 -0.005 0.000 1.157 41 A CA 1.867 53.904 52.037 -0.000 0.000 0.670 41 A CB -0.715 18.284 19.000 -0.003 0.000 0.804 41 A HN 1.516 nan 8.150 nan 0.000 0.453 42 T N -4.052 110.498 114.554 -0.007 0.000 2.865 42 T HA 0.615 4.965 4.350 -0.000 0.000 0.294 42 T C -1.095 173.594 174.700 -0.017 0.000 1.119 42 T CA -0.740 61.349 62.100 -0.018 0.000 1.007 42 T CB 1.383 70.234 68.868 -0.029 0.000 1.225 42 T HN 0.439 nan 8.240 nan 0.000 0.515 43 L N 1.543 122.743 121.223 -0.038 0.000 2.385 43 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 43 L C -0.941 175.872 176.870 -0.095 0.000 0.990 43 L CA -0.547 54.272 54.840 -0.036 0.000 0.821 43 L CB 1.840 43.888 42.059 -0.019 0.000 1.279 43 L HN 0.748 nan 8.230 nan 0.000 0.412 44 N N 2.124 120.786 118.700 -0.063 0.000 2.447 44 N HA 0.242 4.982 4.740 -0.000 0.000 0.271 44 N C 0.340 175.800 175.510 -0.084 0.000 1.226 44 N CA -0.366 52.617 53.050 -0.113 0.000 0.980 44 N CB 0.725 39.209 38.487 -0.006 0.000 1.206 44 N HN 0.736 nan 8.380 nan 0.000 0.558 45 H N -0.389 118.689 119.070 0.014 0.000 2.502 45 H HA 0.296 4.852 4.556 -0.000 0.000 0.283 45 H C 0.165 175.556 175.328 0.105 0.000 1.015 45 H CA 0.549 56.621 56.048 0.040 0.000 1.298 45 H CB 0.653 30.427 29.762 0.019 0.000 1.411 45 H HN 0.337 nan 8.280 nan 0.000 0.556 46 I N 0.432 121.139 120.570 0.228 0.000 2.743 46 I HA 0.185 4.354 4.170 -0.000 0.000 0.292 46 I C -1.922 174.331 176.117 0.228 0.000 1.343 46 I CA -0.737 60.699 61.300 0.226 0.000 1.038 46 I CB 2.266 40.393 38.000 0.212 0.000 1.311 46 I HN -0.083 nan 8.210 nan 0.000 0.426 47 D N 5.695 126.246 120.400 0.251 0.000 2.732 47 D HA 0.231 4.871 4.640 -0.000 0.000 0.229 47 D C -1.446 174.946 176.300 0.153 0.000 1.152 47 D CA -0.351 53.773 54.000 0.207 0.000 0.854 47 D CB 2.697 43.587 40.800 0.152 0.000 1.590 47 D HN 0.527 nan 8.370 nan 0.000 0.468 48 E N 1.174 121.347 120.200 -0.044 0.000 2.105 48 E HA 0.224 4.574 4.350 -0.000 0.000 0.285 48 E C 0.891 177.256 176.600 -0.392 0.000 1.055 48 E CA -0.362 55.718 56.400 -0.533 0.000 0.843 48 E CB 0.881 30.164 29.700 -0.695 0.000 1.067 48 E HN 0.283 nan 8.360 nan 0.000 0.398 49 V N 3.353 123.120 119.914 -0.245 0.000 3.644 49 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 49 V C 0.265 176.374 176.094 0.025 0.000 1.277 49 V CA -0.422 61.820 62.300 -0.097 0.000 1.096 49 V CB -0.197 31.682 31.823 0.092 0.000 0.828 49 V HN 0.625 nan 8.190 nan 0.000 0.446 50 W N 0.507 121.639 121.300 -0.280 0.000 3.363 50 W HA 0.430 5.090 4.660 -0.000 0.000 0.306 50 W C -3.260 173.114 176.519 -0.242 0.000 1.253 50 W CA -2.044 55.198 57.345 -0.171 0.000 1.195 50 W CB 1.862 31.309 29.460 -0.022 0.000 1.366 50 W HN -0.093 nan 8.180 nan 0.000 0.551 51 P HA -0.067 nan 4.420 nan 0.000 0.253 51 P C 0.211 177.359 177.300 -0.253 0.000 1.159 51 P CA 2.068 64.894 63.100 -0.457 0.000 0.779 51 P CB 0.169 31.537 31.700 -0.552 0.000 0.745 52 S N 0.436 115.972 115.700 -0.274 0.000 3.382 52 S HA -0.192 4.277 4.470 -0.000 0.000 0.293 52 S C 0.140 174.693 174.600 -0.079 0.000 1.262 52 S CA 0.474 58.609 58.200 -0.108 0.000 0.969 52 S CB -1.731 61.478 63.200 0.015 0.000 1.136 52 S HN 0.519 nan 8.310 nan 0.000 0.635 53 L N 1.569 122.633 121.223 -0.265 0.000 2.316 53 L HA 0.623 4.962 4.340 -0.000 0.000 0.280 53 L C -0.985 175.737 176.870 -0.246 0.000 1.006 53 L CA -0.592 54.186 54.840 -0.103 0.000 0.836 53 L CB 0.699 42.757 42.059 -0.002 0.000 1.221 53 L HN 0.115 nan 8.230 nan 0.000 0.418 54 F N 4.466 124.430 119.950 0.023 0.000 2.492 54 F HA 0.529 5.056 4.527 -0.000 0.000 0.327 54 F C -0.077 175.754 175.800 0.051 0.000 1.079 54 F CA -0.656 57.369 58.000 0.041 0.000 0.967 54 F CB 1.662 40.691 39.000 0.049 0.000 1.169 54 F HN 0.189 nan 8.300 nan 0.000 0.472 55 L N 1.839 123.204 121.223 0.236 0.000 2.333 55 L HA 0.845 5.185 4.340 -0.000 0.000 0.280 55 L C -0.002 176.989 176.870 0.202 0.000 1.004 55 L CA -0.298 54.646 54.840 0.173 0.000 0.820 55 L CB 1.617 43.749 42.059 0.122 0.000 1.247 55 L HN 0.850 nan 8.230 nan 0.000 0.416 56 G N 1.459 110.381 108.800 0.203 0.000 2.682 56 G HA2 0.507 4.467 3.960 -0.000 0.000 0.290 56 G HA3 0.507 4.467 3.960 -0.000 0.000 0.290 56 G C -1.817 173.214 174.900 0.218 0.000 1.425 56 G CA -0.491 44.735 45.100 0.210 0.000 0.807 56 G HN 0.542 nan 8.290 nan 0.000 0.482 57 D N -1.052 119.474 120.400 0.211 0.000 2.539 57 D HA 0.572 5.212 4.640 -0.000 0.000 0.276 57 D C 1.546 177.931 176.300 0.141 0.000 1.206 57 D CA 0.135 54.254 54.000 0.199 0.000 1.081 57 D CB 0.852 41.778 40.800 0.211 0.000 1.142 57 D HN 0.565 nan 8.370 nan 0.000 0.595 58 A N -1.081 121.812 122.820 0.122 0.000 1.972 58 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 58 A C 2.024 179.571 177.584 -0.061 0.000 1.169 58 A CA 1.447 53.487 52.037 0.006 0.000 0.635 58 A CB -1.411 17.613 19.000 0.039 0.000 0.810 58 A HN 0.634 nan 8.150 nan 0.000 0.446 59 Y N 0.779 121.003 120.300 -0.127 0.000 2.128 59 Y HA -0.180 4.370 4.550 -0.000 0.000 0.284 59 Y C 2.610 178.388 175.900 -0.204 0.000 1.154 59 Y CA 1.563 59.531 58.100 -0.220 0.000 1.149 59 Y CB -0.560 37.625 38.460 -0.457 0.000 0.976 59 Y HN 0.298 nan 8.280 nan 0.000 0.505 60 A N 0.415 123.297 122.820 0.104 0.000 1.930 60 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 60 A C 2.380 179.925 177.584 -0.066 0.000 1.175 60 A CA 1.672 53.751 52.037 0.070 0.000 0.627 60 A CB -1.458 17.632 19.000 0.150 0.000 0.815 60 A HN 0.626 nan 8.150 nan 0.000 0.443 61 A N -0.453 122.249 122.820 -0.198 0.000 2.019 61 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 61 A C 2.158 179.657 177.584 -0.143 0.000 1.164 61 A CA 1.405 53.245 52.037 -0.329 0.000 0.644 61 A CB -0.317 18.019 19.000 -1.107 0.000 0.805 61 A HN 0.544 nan 8.150 nan 0.000 0.449 62 R N -0.847 119.527 120.500 -0.209 0.000 2.312 62 R HA 0.043 4.383 4.340 -0.000 0.000 0.205 62 R C -0.180 176.103 176.300 -0.027 0.000 0.904 62 R CA 0.240 56.268 56.100 -0.120 0.000 1.052 62 R CB 0.167 30.326 30.300 -0.234 0.000 1.014 62 R HN 0.271 nan 8.270 nan 0.000 0.503 63 D N 1.688 122.005 120.400 -0.138 0.000 2.551 63 D HA 0.037 4.677 4.640 -0.000 0.000 0.223 63 D C 0.478 176.773 176.300 -0.009 0.000 1.144 63 D CA 0.173 54.087 54.000 -0.143 0.000 1.025 63 D CB 0.358 41.037 40.800 -0.202 0.000 1.085 63 D HN -0.015 nan 8.370 nan 0.000 0.506 64 K N 0.285 120.701 120.400 0.027 0.000 2.113 64 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 64 K C 1.894 178.501 176.600 0.012 0.000 1.047 64 K CA 1.096 57.412 56.287 0.048 0.000 0.928 64 K CB -0.029 32.451 32.500 -0.033 0.000 0.716 64 K HN 0.169 nan 8.250 nan 0.000 0.446 65 S N 1.066 116.757 115.700 -0.015 0.000 2.368 65 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 65 S C 1.979 176.576 174.600 -0.004 0.000 1.030 65 S CA 1.684 59.877 58.200 -0.013 0.000 0.999 65 S CB -0.074 63.117 63.200 -0.015 0.000 0.844 65 S HN 0.147 nan 8.310 nan 0.000 0.459 66 K N 0.688 121.088 120.400 -0.000 0.000 2.025 66 K HA 0.062 4.382 4.320 -0.000 0.000 0.207 66 K C 1.866 178.448 176.600 -0.030 0.000 1.049 66 K CA 1.200 57.487 56.287 0.002 0.000 0.933 66 K CB -0.764 31.753 32.500 0.028 0.000 0.714 66 K HN 0.285 nan 8.250 nan 0.000 0.438 67 L N 0.918 122.129 121.223 -0.021 0.000 2.042 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 67 L C 2.202 179.043 176.870 -0.050 0.000 1.076 67 L CA 1.591 56.404 54.840 -0.045 0.000 0.749 67 L CB -0.607 41.465 42.059 0.022 0.000 0.893 67 L HN 0.241 nan 8.230 nan 0.000 0.432 68 I N -1.155 119.403 120.570 -0.019 0.000 2.179 68 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 68 I C 2.518 178.619 176.117 -0.026 0.000 1.088 68 I CA 1.227 62.517 61.300 -0.018 0.000 1.357 68 I CB -0.269 37.726 38.000 -0.009 0.000 1.051 68 I HN 0.400 nan 8.210 nan 0.000 0.409 69 Q N 0.373 120.158 119.800 -0.026 0.000 2.084 69 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 69 Q C 2.291 178.269 176.000 -0.036 0.000 0.978 69 Q CA 1.304 57.094 55.803 -0.020 0.000 0.844 69 Q CB -0.174 28.559 28.738 -0.009 0.000 0.898 69 Q HN 0.524 nan 8.270 nan 0.000 0.426 70 L N -0.305 120.867 121.223 -0.085 0.000 2.376 70 L HA 0.006 4.345 4.340 -0.000 0.000 0.219 70 L C 1.047 177.849 176.870 -0.113 0.000 1.133 70 L CA 0.520 55.268 54.840 -0.154 0.000 0.816 70 L CB -0.394 41.430 42.059 -0.392 0.000 0.933 70 L HN 0.489 nan 8.230 nan 0.000 0.449 71 G N 1.006 109.762 108.800 -0.073 0.000 2.225 71 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.264 71 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.264 71 G C -0.025 174.858 174.900 -0.029 0.000 1.060 71 G CA -0.259 44.822 45.100 -0.032 0.000 0.833 71 G HN 0.163 nan 8.290 nan 0.000 0.498 72 I N 1.164 121.690 120.570 -0.074 0.000 2.618 72 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 72 I C 1.921 178.036 176.117 -0.003 0.000 1.146 72 I CA 1.393 62.667 61.300 -0.043 0.000 1.425 72 I CB 1.286 39.233 38.000 -0.089 0.000 1.383 72 I HN 0.372 nan 8.210 nan 0.000 0.562 73 T N 1.398 115.996 114.554 0.074 0.000 2.990 73 T HA 0.249 4.598 4.350 -0.000 0.000 0.249 73 T C 0.306 174.941 174.700 -0.107 0.000 1.039 73 T CA 0.166 62.287 62.100 0.035 0.000 1.036 73 T CB -0.103 68.861 68.868 0.160 0.000 0.994 73 T HN 0.489 nan 8.240 nan 0.000 0.489 74 H N -0.186 118.891 119.070 0.012 0.000 2.771 74 H HA 0.738 5.294 4.556 -0.000 0.000 0.361 74 H C -1.414 173.962 175.328 0.080 0.000 1.108 74 H CA -0.755 55.337 56.048 0.073 0.000 1.201 74 H CB 2.191 32.001 29.762 0.080 0.000 1.681 74 H HN 0.028 nan 8.280 nan 0.000 0.534 75 V N 3.507 123.529 119.914 0.180 0.000 2.531 75 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 75 V C -0.610 175.497 176.094 0.021 0.000 1.034 75 V CA -0.776 61.582 62.300 0.098 0.000 0.865 75 V CB 1.989 33.803 31.823 -0.015 0.000 0.995 75 V HN 0.534 nan 8.190 nan 0.000 0.424 76 V N 4.350 124.242 119.914 -0.038 0.000 2.334 76 V HA 0.396 4.515 4.120 -0.000 0.000 0.281 76 V C 0.023 175.878 176.094 -0.398 0.000 1.016 76 V CA -0.623 61.505 62.300 -0.286 0.000 0.832 76 V CB 1.592 33.232 31.823 -0.304 0.000 0.999 76 V HN 0.841 nan 8.190 nan 0.000 0.439 77 N N 4.108 122.497 118.700 -0.519 0.000 2.469 77 N HA 0.338 5.078 4.740 -0.000 0.000 0.239 77 N C 0.669 175.863 175.510 -0.526 0.000 1.053 77 N CA -0.072 52.598 53.050 -0.633 0.000 0.937 77 N CB 1.793 40.181 38.487 -0.166 0.000 1.163 77 N HN 0.720 nan 8.380 nan 0.000 0.509 78 A N 2.623 125.124 122.820 -0.533 0.000 2.238 78 A HA 0.342 4.662 4.320 -0.000 0.000 0.208 78 A C 0.997 178.398 177.584 -0.305 0.000 1.177 78 A CA 0.510 52.306 52.037 -0.402 0.000 0.804 78 A CB 0.046 18.852 19.000 -0.323 0.000 0.823 78 A HN 0.610 nan 8.150 nan 0.000 0.482 79 A N -0.470 122.193 122.820 -0.262 0.000 2.795 79 A HA 0.690 5.010 4.320 -0.000 0.000 0.282 79 A C 0.679 178.216 177.584 -0.078 0.000 0.964 79 A CA 0.334 52.287 52.037 -0.142 0.000 1.045 79 A CB -0.721 18.244 19.000 -0.058 0.000 1.174 79 A HN 0.824 nan 8.150 nan 0.000 0.493 80 A N -0.036 122.727 122.820 -0.095 0.000 2.386 80 A HA 0.715 5.034 4.320 -0.000 0.000 0.246 80 A C 0.823 178.394 177.584 -0.022 0.000 1.089 80 A CA 0.498 52.531 52.037 -0.008 0.000 0.790 80 A CB 0.121 19.134 19.000 0.022 0.000 1.042 80 A HN 2.210 nan 8.150 nan 0.000 0.497 81 G N -0.111 108.679 108.800 -0.016 0.000 2.435 81 G HA2 0.226 4.186 3.960 -0.000 0.000 0.603 81 G HA3 0.226 4.186 3.960 -0.000 0.000 0.603 81 G C 0.029 174.855 174.900 -0.123 0.000 1.496 81 G CA -0.021 45.042 45.100 -0.062 0.000 0.896 81 G HN 1.251 nan 8.290 nan 0.000 0.657 82 K N 0.111 120.340 120.400 -0.286 0.000 2.360 82 K HA 0.132 4.451 4.320 -0.000 0.000 0.201 82 K C 1.285 177.684 176.600 -0.334 0.000 1.046 82 K CA 1.688 57.745 56.287 -0.382 0.000 0.945 82 K CB -0.056 32.099 32.500 -0.575 0.000 0.750 82 K HN 0.402 nan 8.250 nan 0.000 0.464 83 F N 1.009 120.961 119.950 0.002 0.000 2.695 83 F HA 0.207 4.733 4.527 -0.001 0.000 0.303 83 F C 1.533 177.330 175.800 -0.004 0.000 1.091 83 F CA -0.751 57.249 58.000 0.000 0.000 1.300 83 F CB 0.343 39.346 39.000 0.005 0.000 1.071 83 F HN 0.015 nan 8.300 nan 0.000 0.578 84 Q N 0.022 119.886 119.800 0.106 0.000 3.104 84 Q HA 0.297 4.636 4.340 -0.000 0.000 0.202 84 Q C 0.009 176.025 176.000 0.027 0.000 1.152 84 Q CA -0.576 55.265 55.803 0.063 0.000 0.457 84 Q CB 0.710 29.468 28.738 0.034 0.000 5.162 84 Q HN -0.036 nan 8.270 nan 0.000 0.306 85 V N 0.355 120.284 119.914 0.024 0.000 2.326 85 V HA 0.156 4.276 4.120 -0.000 0.000 0.249 85 V C -0.570 175.511 176.094 -0.021 0.000 1.114 85 V CA -0.078 62.225 62.300 0.006 0.000 1.028 85 V CB -0.168 31.710 31.823 0.092 0.000 1.170 85 V HN 0.511 nan 8.190 nan 0.000 0.494 86 D N 4.575 124.932 120.400 -0.072 0.000 2.688 86 D HA 0.184 4.823 4.640 -0.000 0.000 0.228 86 D C 1.410 177.612 176.300 -0.162 0.000 1.116 86 D CA 0.732 54.679 54.000 -0.088 0.000 1.023 86 D CB 0.529 41.275 40.800 -0.090 0.000 1.100 86 D HN 0.830 nan 8.370 nan 0.000 0.487 87 T N -1.085 113.348 114.554 -0.201 0.000 2.896 87 T HA 0.422 4.772 4.350 -0.000 0.000 0.238 87 T C 1.316 175.881 174.700 -0.225 0.000 1.045 87 T CA 0.249 62.106 62.100 -0.405 0.000 1.248 87 T CB -0.801 67.769 68.868 -0.497 0.000 0.955 87 T HN 0.472 nan 8.240 nan 0.000 0.416 88 G N 0.597 109.201 108.800 -0.327 0.000 2.795 88 G HA2 0.197 4.157 3.960 -0.000 0.000 0.664 88 G HA3 0.197 4.157 3.960 -0.000 0.000 0.664 88 G C 0.835 175.243 174.900 -0.819 0.000 1.381 88 G CA -0.070 44.644 45.100 -0.644 0.000 0.853 88 G HN 1.125 nan 8.290 nan 0.000 0.545 89 A N 0.050 122.478 122.820 -0.654 0.000 1.883 89 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 89 A C 2.505 180.047 177.584 -0.069 0.000 1.186 89 A CA 2.538 54.435 52.037 -0.233 0.000 0.624 89 A CB -0.482 18.500 19.000 -0.031 0.000 0.822 89 A HN 0.877 nan 8.150 nan 0.000 0.444 90 K N -0.878 119.473 120.400 -0.081 0.000 2.097 90 K HA -0.250 4.070 4.320 -0.000 0.000 0.214 90 K C 1.665 178.224 176.600 -0.069 0.000 1.052 90 K CA 1.802 58.057 56.287 -0.054 0.000 0.932 90 K CB -1.123 31.348 32.500 -0.047 0.000 0.716 90 K HN 0.547 nan 8.250 nan 0.000 0.455 91 F N 0.892 120.681 119.950 -0.269 0.000 2.154 91 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 91 F C 1.273 176.801 175.800 -0.454 0.000 1.087 91 F CA 1.487 59.238 58.000 -0.416 0.000 1.274 91 F CB -0.188 38.432 39.000 -0.633 0.000 1.009 91 F HN 0.035 nan 8.300 nan 0.000 0.485 92 Y N -0.293 119.990 120.300 -0.029 0.000 2.811 92 Y HA 0.262 4.812 4.550 -0.001 0.000 0.330 92 Y C 1.810 177.658 175.900 -0.087 0.000 1.081 92 Y CA -0.398 57.660 58.100 -0.069 0.000 1.408 92 Y CB -0.611 37.878 38.460 0.048 0.000 1.235 92 Y HN -0.059 nan 8.280 nan 0.000 0.529 93 R N 0.709 121.190 120.500 -0.032 0.000 2.080 93 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 93 R C 2.421 178.706 176.300 -0.025 0.000 1.137 93 R CA 1.895 57.978 56.100 -0.029 0.000 0.943 93 R CB -0.630 29.631 30.300 -0.066 0.000 0.846 93 R HN 0.623 nan 8.270 nan 0.000 0.431 94 G N 0.641 109.407 108.800 -0.056 0.000 2.422 94 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 94 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 94 G C 0.534 175.425 174.900 -0.016 0.000 1.146 94 G CA 0.643 45.717 45.100 -0.044 0.000 0.769 94 G HN 0.231 nan 8.290 nan 0.000 0.547 95 M N 1.512 121.118 119.600 0.009 0.000 2.242 95 M HA 0.280 4.760 4.480 -0.000 0.000 0.344 95 M C 0.170 176.482 176.300 0.021 0.000 1.140 95 M CA -0.184 55.132 55.300 0.027 0.000 1.160 95 M CB 1.623 34.268 32.600 0.076 0.000 1.491 95 M HN 0.070 nan 8.290 nan 0.000 0.459 96 S N 4.332 120.031 115.700 -0.001 0.000 2.464 96 S HA 0.672 5.142 4.470 -0.000 0.000 0.313 96 S C -0.763 173.811 174.600 -0.043 0.000 1.078 96 S CA -0.893 57.298 58.200 -0.015 0.000 1.096 96 S CB -0.461 62.729 63.200 -0.017 0.000 1.032 96 S HN 0.569 nan 8.310 nan 0.000 0.498 97 L N -1.400 119.792 121.223 -0.052 0.000 2.710 97 L HA 0.740 5.080 4.340 -0.000 0.000 0.260 97 L C -1.100 175.707 176.870 -0.104 0.000 0.993 97 L CA -0.951 53.815 54.840 -0.122 0.000 0.877 97 L CB 0.794 42.774 42.059 -0.132 0.000 1.461 97 L HN 0.165 nan 8.230 nan 0.000 0.413 98 E N 0.951 121.021 120.200 -0.216 0.000 2.283 98 E HA 0.338 4.688 4.350 -0.000 0.000 0.278 98 E C -1.627 175.069 176.600 0.160 0.000 1.027 98 E CA -0.023 56.352 56.400 -0.043 0.000 0.843 98 E CB 1.576 31.192 29.700 -0.141 0.000 1.062 98 E HN 0.672 nan 8.360 nan 0.000 0.401 99 Y N 2.097 122.457 120.300 0.099 0.000 2.409 99 Y HA 0.366 4.915 4.550 -0.000 0.000 0.343 99 Y C -1.600 174.385 175.900 0.142 0.000 0.973 99 Y CA -0.995 57.174 58.100 0.115 0.000 1.064 99 Y CB 1.334 39.866 38.460 0.121 0.000 1.207 99 Y HN 0.532 nan 8.280 nan 0.000 0.452 100 Y N 5.351 125.182 120.300 -0.781 0.000 2.373 100 Y HA 0.523 5.073 4.550 -0.000 0.000 0.327 100 Y C -0.311 175.061 175.900 -0.879 0.000 1.036 100 Y CA -1.069 56.608 58.100 -0.705 0.000 1.265 100 Y CB 0.910 38.851 38.460 -0.865 0.000 1.108 100 Y HN 0.903 nan 8.280 nan 0.000 0.471 101 G N 6.552 115.155 108.800 -0.328 0.000 2.332 101 G HA2 0.561 4.520 3.960 -0.000 0.000 0.310 101 G HA3 0.561 4.520 3.960 -0.000 0.000 0.310 101 G C -1.075 173.752 174.900 -0.123 0.000 1.123 101 G CA -0.565 44.388 45.100 -0.246 0.000 0.873 101 G HN 0.655 nan 8.290 nan 0.000 0.460 102 I N 1.812 122.210 120.570 -0.285 0.000 2.439 102 I HA 0.178 4.348 4.170 -0.000 0.000 0.283 102 I C -0.051 175.895 176.117 -0.286 0.000 1.023 102 I CA -0.469 60.597 61.300 -0.391 0.000 1.100 102 I CB 2.233 39.791 38.000 -0.735 0.000 1.238 102 I HN 0.511 nan 8.210 nan 0.000 0.445 103 E N 6.021 126.130 120.200 -0.152 0.000 1.972 103 E HA 0.336 4.686 4.350 -0.000 0.000 0.292 103 E C -0.009 176.475 176.600 -0.194 0.000 1.193 103 E CA -0.311 56.027 56.400 -0.102 0.000 1.228 103 E CB 0.497 30.202 29.700 0.008 0.000 1.167 103 E HN 0.625 nan 8.360 nan 0.000 0.479 104 A N 2.385 124.957 122.820 -0.413 0.000 2.303 104 A HA 0.303 4.623 4.320 -0.000 0.000 0.317 104 A C -0.296 176.784 177.584 -0.840 0.000 1.149 104 A CA -0.825 50.621 52.037 -0.985 0.000 0.822 104 A CB 0.860 19.439 19.000 -0.702 0.000 1.131 104 A HN 0.224 nan 8.150 nan 0.000 0.493 105 D N 0.854 120.507 120.400 -1.244 0.000 2.175 105 D HA 0.296 4.936 4.640 -0.000 0.000 0.248 105 D C -0.990 175.213 176.300 -0.162 0.000 1.047 105 D CA 0.071 53.817 54.000 -0.424 0.000 0.883 105 D CB 1.779 42.492 40.800 -0.145 0.000 1.180 105 D HN 0.529 nan 8.370 nan 0.000 0.438 106 D N 1.605 121.982 120.400 -0.038 0.000 2.631 106 D HA 0.081 4.721 4.640 -0.000 0.000 0.227 106 D C -0.658 175.563 176.300 -0.130 0.000 1.146 106 D CA -0.491 53.511 54.000 0.004 0.000 1.009 106 D CB -0.378 40.438 40.800 0.027 0.000 1.057 106 D HN 0.358 nan 8.370 nan 0.000 0.509 107 N N 0.803 119.397 118.700 -0.177 0.000 2.416 107 N HA 0.299 5.039 4.740 -0.000 0.000 0.276 107 N C -2.445 172.804 175.510 -0.435 0.000 1.261 107 N CA -1.444 51.473 53.050 -0.222 0.000 0.790 107 N CB 2.311 40.806 38.487 0.013 0.000 1.554 107 N HN -0.174 nan 8.380 nan 0.000 0.481 108 P HA -0.037 nan 4.420 nan 0.000 0.228 108 P C 0.292 177.178 177.300 -0.689 0.000 1.151 108 P CA 0.975 63.612 63.100 -0.772 0.000 0.770 108 P CB -0.172 31.006 31.700 -0.871 0.000 0.786 109 F N -2.521 117.466 119.950 0.061 0.000 2.695 109 F HA 0.268 4.795 4.527 -0.001 0.000 0.303 109 F C 1.120 177.009 175.800 0.148 0.000 1.091 109 F CA -0.776 57.278 58.000 0.091 0.000 1.300 109 F CB -0.411 38.627 39.000 0.063 0.000 1.071 109 F HN -0.238 nan 8.300 nan 0.000 0.578 110 F N 2.336 122.411 119.950 0.210 0.000 2.456 110 F HA 0.206 4.733 4.527 -0.001 0.000 0.358 110 F C 0.333 176.289 175.800 0.260 0.000 1.095 110 F CA -1.065 57.084 58.000 0.248 0.000 1.216 110 F CB 0.363 39.540 39.000 0.295 0.000 1.125 110 F HN -0.187 nan 8.300 nan 0.000 0.549 111 D N 5.992 126.025 120.400 -0.611 0.000 2.422 111 D HA 0.103 4.742 4.640 -0.000 0.000 0.227 111 D C 0.476 176.529 176.300 -0.411 0.000 1.190 111 D CA 0.001 53.767 54.000 -0.389 0.000 0.905 111 D CB 0.608 41.198 40.800 -0.350 0.000 1.034 111 D HN 0.605 nan 8.370 nan 0.000 0.507 112 L N 3.242 124.406 121.223 -0.098 0.000 2.375 112 L HA 0.017 4.357 4.340 -0.000 0.000 0.215 112 L C 2.186 178.760 176.870 -0.493 0.000 1.108 112 L CA 0.993 55.836 54.840 0.003 0.000 0.830 112 L CB -0.496 41.470 42.059 -0.155 0.000 0.959 112 L HN 0.490 nan 8.230 nan 0.000 0.457 113 S N -1.585 113.508 115.700 -1.011 0.000 2.402 113 S HA -0.245 4.225 4.470 -0.000 0.000 0.233 113 S C 2.022 176.066 174.600 -0.926 0.000 1.030 113 S CA 1.529 58.619 58.200 -1.850 0.000 1.003 113 S CB -1.424 61.210 63.200 -0.943 0.000 0.813 113 S HN 0.279 nan 8.310 nan 0.000 0.477 114 V N 0.305 119.873 119.914 -0.578 0.000 2.828 114 V HA -0.104 4.016 4.120 -0.000 0.000 0.260 114 V C 1.495 177.287 176.094 -0.504 0.000 1.101 114 V CA 1.548 63.548 62.300 -0.499 0.000 1.123 114 V CB -0.792 30.689 31.823 -0.569 0.000 0.704 114 V HN 0.728 nan 8.190 nan 0.000 0.493 115 Y N -2.131 118.066 120.300 -0.172 0.000 2.478 115 Y HA 0.212 4.761 4.550 -0.001 0.000 0.261 115 Y C 1.912 177.891 175.900 0.131 0.000 1.127 115 Y CA 0.103 58.193 58.100 -0.016 0.000 1.288 115 Y CB -0.222 38.217 38.460 -0.036 0.000 1.084 115 Y HN 0.205 nan 8.280 nan 0.000 0.530 116 F N -0.531 119.460 119.950 0.068 0.000 2.027 116 F HA -0.371 4.155 4.527 -0.001 0.000 0.297 116 F C 2.240 178.071 175.800 0.051 0.000 1.129 116 F CA 0.948 58.969 58.000 0.036 0.000 1.195 116 F CB -0.479 38.522 39.000 0.002 0.000 0.960 116 F HN 0.144 nan 8.300 nan 0.000 0.485 117 L N 1.234 122.608 121.223 0.252 0.000 2.027 117 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 117 L C -0.655 176.317 176.870 0.170 0.000 1.074 117 L CA 1.844 56.781 54.840 0.162 0.000 0.745 117 L CB -1.983 40.137 42.059 0.102 0.000 0.898 117 L HN -0.163 nan 8.230 nan 0.000 0.433 118 P HA -0.124 nan 4.420 nan 0.000 0.218 118 P C 1.923 179.415 177.300 0.321 0.000 1.148 118 P CA 1.348 64.583 63.100 0.224 0.000 0.822 118 P CB 0.037 31.869 31.700 0.219 0.000 0.784 119 V N 0.369 120.449 119.914 0.278 0.000 2.488 119 V HA -0.094 4.025 4.120 -0.000 0.000 0.246 119 V C 2.758 179.007 176.094 0.258 0.000 1.046 119 V CA 1.730 64.162 62.300 0.220 0.000 1.053 119 V CB -1.513 30.318 31.823 0.013 0.000 0.679 119 V HN 0.076 nan 8.190 nan 0.000 0.458 120 A N 0.277 123.248 122.820 0.251 0.000 1.902 120 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 120 A C 2.374 180.144 177.584 0.309 0.000 1.181 120 A CA 1.757 53.991 52.037 0.328 0.000 0.623 120 A CB -0.441 18.683 19.000 0.207 0.000 0.818 120 A HN 0.497 nan 8.150 nan 0.000 0.443 121 R N -2.179 118.463 120.500 0.237 0.000 2.070 121 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 121 R C 2.193 178.612 176.300 0.198 0.000 1.137 121 R CA 1.757 57.972 56.100 0.191 0.000 0.945 121 R CB -0.676 29.722 30.300 0.164 0.000 0.845 121 R HN 0.666 nan 8.270 nan 0.000 0.430 122 Y N 1.688 122.067 120.300 0.132 0.000 2.114 122 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 122 Y C 2.138 178.045 175.900 0.012 0.000 1.165 122 Y CA 1.590 59.758 58.100 0.114 0.000 1.148 122 Y CB -0.092 38.526 38.460 0.264 0.000 0.972 122 Y HN -0.040 nan 8.280 nan 0.000 0.504 123 I N 0.345 121.001 120.570 0.143 0.000 2.142 123 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 123 I C 2.573 178.603 176.117 -0.144 0.000 1.078 123 I CA 1.864 63.080 61.300 -0.141 0.000 1.343 123 I CB -1.461 36.248 38.000 -0.485 0.000 1.046 123 I HN 0.266 nan 8.210 nan 0.000 0.405 124 R N 1.047 121.616 120.500 0.116 0.000 2.083 124 R HA -0.184 4.155 4.340 -0.000 0.000 0.237 124 R C 2.374 178.689 176.300 0.026 0.000 1.137 124 R CA 1.946 58.161 56.100 0.191 0.000 0.951 124 R CB -0.204 30.249 30.300 0.255 0.000 0.851 124 R HN 0.350 nan 8.270 nan 0.000 0.434 125 A N 0.546 123.344 122.820 -0.037 0.000 1.902 125 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 125 A C 2.366 179.835 177.584 -0.192 0.000 1.181 125 A CA 1.703 53.686 52.037 -0.090 0.000 0.623 125 A CB -0.835 18.108 19.000 -0.096 0.000 0.818 125 A HN 0.557 nan 8.150 nan 0.000 0.443 126 A N -0.457 122.130 122.820 -0.388 0.000 1.933 126 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 126 A C 2.021 179.419 177.584 -0.310 0.000 1.175 126 A CA 1.442 53.101 52.037 -0.631 0.000 0.628 126 A CB -0.513 17.758 19.000 -1.215 0.000 0.814 126 A HN 0.470 nan 8.150 nan 0.000 0.444 127 L N 0.596 121.710 121.223 -0.182 0.000 2.554 127 L HA -0.042 4.298 4.340 -0.000 0.000 0.226 127 L C 2.396 179.259 176.870 -0.011 0.000 1.137 127 L CA 0.876 55.679 54.840 -0.060 0.000 0.863 127 L CB -0.135 41.929 42.059 0.009 0.000 0.985 127 L HN 0.547 nan 8.230 nan 0.000 0.451 128 S N -1.540 114.147 115.700 -0.021 0.000 2.561 128 S HA 0.054 4.523 4.470 -0.000 0.000 0.225 128 S C 0.744 175.342 174.600 -0.002 0.000 0.977 128 S CA -0.283 57.919 58.200 0.003 0.000 0.926 128 S CB -0.368 62.834 63.200 0.004 0.000 0.769 128 S HN 0.057 nan 8.310 nan 0.000 0.533 129 V N 3.927 123.833 119.914 -0.013 0.000 2.644 129 V HA 0.251 4.371 4.120 -0.000 0.000 0.295 129 V C -0.754 175.344 176.094 0.007 0.000 1.053 129 V CA -1.839 60.461 62.300 0.001 0.000 0.987 129 V CB 1.229 33.058 31.823 0.010 0.000 1.006 129 V HN 0.165 nan 8.190 nan 0.000 0.472 130 P HA -0.187 nan 4.420 nan 0.000 0.215 130 P C 0.710 178.020 177.300 0.016 0.000 1.157 130 P CA 1.316 64.422 63.100 0.010 0.000 0.874 130 P CB 0.347 32.052 31.700 0.009 0.000 0.790 131 Q N -0.213 119.601 119.800 0.024 0.000 2.222 131 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 131 Q C 0.880 176.912 176.000 0.054 0.000 0.877 131 Q CA -0.060 55.764 55.803 0.036 0.000 0.958 131 Q CB 0.005 28.763 28.738 0.032 0.000 1.075 131 Q HN 0.177 nan 8.270 nan 0.000 0.483 132 G N 1.195 110.022 108.800 0.045 0.000 2.354 132 G HA2 0.285 4.245 3.960 -0.000 0.000 0.266 132 G HA3 0.285 4.245 3.960 -0.000 0.000 0.266 132 G C -0.365 174.577 174.900 0.069 0.000 1.242 132 G CA -0.203 44.927 45.100 0.051 0.000 0.923 132 G HN -0.014 nan 8.290 nan 0.000 0.476 133 R N 1.069 121.645 120.500 0.126 0.000 2.513 133 R HA 0.550 4.890 4.340 -0.000 0.000 0.301 133 R C -0.810 175.602 176.300 0.187 0.000 0.968 133 R CA -0.549 55.661 56.100 0.183 0.000 0.872 133 R CB 2.223 32.626 30.300 0.172 0.000 1.177 133 R HN 0.348 nan 8.270 nan 0.000 0.444 134 V N 4.426 124.464 119.914 0.207 0.000 2.495 134 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 134 V C -1.071 175.172 176.094 0.248 0.000 1.031 134 V CA -0.937 61.464 62.300 0.169 0.000 0.871 134 V CB 1.829 33.666 31.823 0.022 0.000 0.988 134 V HN 0.524 nan 8.190 nan 0.000 0.432 135 L N 6.622 127.957 121.223 0.186 0.000 2.325 135 L HA 0.741 5.080 4.340 -0.000 0.000 0.281 135 L C -0.699 176.257 176.870 0.144 0.000 1.004 135 L CA -0.063 54.888 54.840 0.186 0.000 0.823 135 L CB 1.781 43.912 42.059 0.119 0.000 1.236 135 L HN 0.424 nan 8.230 nan 0.000 0.415 136 V N 5.524 125.510 119.914 0.119 0.000 2.384 136 V HA 0.532 4.652 4.120 -0.000 0.000 0.287 136 V C -0.605 175.538 176.094 0.081 0.000 1.020 136 V CA -0.482 61.831 62.300 0.022 0.000 0.850 136 V CB 1.074 32.876 31.823 -0.034 0.000 0.987 136 V HN 1.008 nan 8.190 nan 0.000 0.436 137 H N 2.317 121.388 119.070 0.000 0.000 2.797 137 H HA 0.844 5.400 4.556 -0.000 0.000 0.372 137 H C -0.364 174.963 175.328 -0.002 0.000 1.168 137 H CA -0.622 55.441 56.048 0.025 0.000 1.163 137 H CB 1.603 31.398 29.762 0.055 0.000 1.778 137 H HN 0.667 nan 8.280 nan 0.000 0.551 138 C N 1.249 120.604 119.300 0.091 0.000 3.798 138 C HA 0.846 5.306 4.460 -0.000 0.000 0.303 138 C C 1.930 177.011 174.990 0.152 0.000 3.510 138 C CA 0.324 59.362 59.018 0.034 0.000 1.778 138 C CB 0.550 28.317 27.740 0.045 0.000 3.915 138 C HN 1.043 nan 8.230 nan 0.000 0.510 139 A N -0.100 122.780 122.820 0.100 0.000 1.911 139 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 139 A C 1.571 179.226 177.584 0.118 0.000 1.189 139 A CA 1.246 53.345 52.037 0.104 0.000 0.639 139 A CB -0.211 18.830 19.000 0.068 0.000 0.839 139 A HN 0.695 nan 8.150 nan 0.000 0.449 140 M N -1.455 118.211 119.600 0.110 0.000 2.347 140 M HA 0.218 4.697 4.480 -0.000 0.000 0.324 140 M C 1.154 177.527 176.300 0.121 0.000 1.028 140 M CA 0.575 55.944 55.300 0.115 0.000 0.988 140 M CB -0.019 32.635 32.600 0.090 0.000 1.528 140 M HN 0.692 nan 8.290 nan 0.000 0.550 141 G N 0.838 109.713 108.800 0.125 0.000 2.233 141 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.270 141 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.270 141 G C 0.736 175.696 174.900 0.101 0.000 1.011 141 G CA 0.638 45.810 45.100 0.120 0.000 0.762 141 G HN 0.376 nan 8.290 nan 0.000 0.511 142 V N -1.155 118.817 119.914 0.096 0.000 3.455 142 V HA 0.225 4.344 4.120 -0.000 0.000 0.250 142 V C 2.036 178.194 176.094 0.107 0.000 1.230 142 V CA 1.989 64.344 62.300 0.093 0.000 1.105 142 V CB 0.990 32.864 31.823 0.085 0.000 0.850 142 V HN 0.496 nan 8.190 nan 0.000 0.461 143 S N -0.369 115.410 115.700 0.131 0.000 3.142 143 S HA 0.122 4.592 4.470 -0.000 0.000 0.223 143 S C 1.974 176.740 174.600 0.277 0.000 0.939 143 S CA 0.195 58.526 58.200 0.218 0.000 0.826 143 S CB 0.089 63.415 63.200 0.210 0.000 0.823 143 S HN 0.352 nan 8.310 nan 0.000 0.612 144 R N 1.337 121.983 120.500 0.245 0.000 2.073 144 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 144 R C 2.712 178.970 176.300 -0.069 0.000 1.134 144 R CA 1.942 58.075 56.100 0.055 0.000 0.952 144 R CB -0.447 29.862 30.300 0.015 0.000 0.850 144 R HN 0.612 nan 8.270 nan 0.000 0.433 145 S N 0.734 116.414 115.700 -0.034 0.000 2.355 145 S HA -0.080 4.389 4.470 -0.000 0.000 0.222 145 S C 2.297 176.881 174.600 -0.026 0.000 1.031 145 S CA 0.878 59.044 58.200 -0.056 0.000 0.993 145 S CB -0.391 62.798 63.200 -0.019 0.000 0.859 145 S HN 0.361 nan 8.310 nan 0.000 0.453 146 A N 1.945 124.777 122.820 0.020 0.000 1.917 146 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 146 A C 2.415 179.993 177.584 -0.010 0.000 1.182 146 A CA 2.265 54.318 52.037 0.027 0.000 0.633 146 A CB -1.765 17.272 19.000 0.062 0.000 0.819 146 A HN 0.574 nan 8.150 nan 0.000 0.448 147 T N 0.456 114.998 114.554 -0.019 0.000 2.746 147 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 147 T C 1.789 176.393 174.700 -0.161 0.000 1.039 147 T CA 1.472 63.523 62.100 -0.081 0.000 1.142 147 T CB -0.382 68.407 68.868 -0.132 0.000 0.866 147 T HN 0.396 nan 8.240 nan 0.000 0.444 148 L N 0.622 121.777 121.223 -0.113 0.000 2.083 148 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 148 L C 2.638 179.465 176.870 -0.073 0.000 1.083 148 L CA 0.823 55.608 54.840 -0.091 0.000 0.752 148 L CB -0.670 41.335 42.059 -0.090 0.000 0.899 148 L HN 0.148 nan 8.230 nan 0.000 0.433 149 V N 0.108 119.991 119.914 -0.052 0.000 2.427 149 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 149 V C 2.385 178.474 176.094 -0.008 0.000 1.051 149 V CA 1.427 63.728 62.300 0.001 0.000 1.048 149 V CB -0.235 31.588 31.823 0.001 0.000 0.666 149 V HN 0.332 nan 8.190 nan 0.000 0.456 150 L N 0.059 121.230 121.223 -0.087 0.000 2.046 150 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 150 L C 2.756 179.492 176.870 -0.224 0.000 1.077 150 L CA 1.569 56.325 54.840 -0.140 0.000 0.747 150 L CB -0.858 41.120 42.059 -0.136 0.000 0.896 150 L HN 0.355 nan 8.230 nan 0.000 0.432 151 A N 0.048 122.674 122.820 -0.323 0.000 1.908 151 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 151 A C 2.175 179.618 177.584 -0.234 0.000 1.181 151 A CA 1.756 53.528 52.037 -0.441 0.000 0.627 151 A CB -0.853 17.699 19.000 -0.747 0.000 0.818 151 A HN 0.420 nan 8.150 nan 0.000 0.445 152 F N 0.803 120.609 119.950 -0.241 0.000 2.046 152 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 152 F C 1.925 177.568 175.800 -0.261 0.000 1.123 152 F CA 1.947 59.829 58.000 -0.198 0.000 1.199 152 F CB -0.508 38.391 39.000 -0.168 0.000 0.972 152 F HN 0.141 nan 8.300 nan 0.000 0.474 153 L N -0.348 120.560 121.223 -0.525 0.000 2.127 153 L HA -0.285 4.055 4.340 -0.000 0.000 0.211 153 L C 2.528 179.064 176.870 -0.556 0.000 1.089 153 L CA 1.695 56.106 54.840 -0.715 0.000 0.757 153 L CB -0.708 41.054 42.059 -0.495 0.000 0.899 153 L HN 0.335 nan 8.230 nan 0.000 0.434 154 M N -0.644 118.721 119.600 -0.392 0.000 2.098 154 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 154 M C 2.275 178.403 176.300 -0.287 0.000 1.072 154 M CA 1.847 56.972 55.300 -0.293 0.000 1.133 154 M CB -0.251 32.208 32.600 -0.235 0.000 1.344 154 M HN 0.122 nan 8.290 nan 0.000 0.414 155 I N -0.639 119.754 120.570 -0.295 0.000 2.202 155 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 155 I C 1.996 177.947 176.117 -0.278 0.000 1.091 155 I CA 0.984 62.146 61.300 -0.229 0.000 1.368 155 I CB -0.249 37.661 38.000 -0.150 0.000 1.058 155 I HN 0.394 nan 8.210 nan 0.000 0.410 156 C N -0.432 118.585 119.300 -0.470 0.000 2.780 156 C HA 0.116 4.576 4.460 -0.000 0.000 0.267 156 C C 1.890 176.612 174.990 -0.448 0.000 1.266 156 C CA -0.105 58.638 59.018 -0.457 0.000 1.709 156 C CB -0.697 26.689 27.740 -0.591 0.000 1.975 156 C HN 0.378 nan 8.230 nan 0.000 0.582 157 E N 0.931 120.810 120.200 -0.535 0.000 2.603 157 E HA 0.118 4.468 4.350 -0.000 0.000 0.211 157 E C 0.535 176.979 176.600 -0.260 0.000 0.995 157 E CA -0.121 56.035 56.400 -0.407 0.000 0.990 157 E CB -0.695 28.597 29.700 -0.681 0.000 1.036 157 E HN 0.468 nan 8.360 nan 0.000 0.475 158 N N 0.624 119.186 118.700 -0.230 0.000 2.735 158 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 158 N C -0.651 174.767 175.510 -0.154 0.000 1.083 158 N CA 0.227 53.179 53.050 -0.162 0.000 0.703 158 N CB -0.498 37.923 38.487 -0.109 0.000 1.005 158 N HN 0.210 nan 8.380 nan 0.000 0.550 159 M N 0.499 119.982 119.600 -0.195 0.000 2.528 159 M HA 0.241 4.720 4.480 -0.000 0.000 0.318 159 M C 0.965 177.184 176.300 -0.136 0.000 1.195 159 M CA -0.510 54.694 55.300 -0.160 0.000 1.000 159 M CB 1.605 34.086 32.600 -0.200 0.000 1.615 159 M HN 0.174 nan 8.290 nan 0.000 0.469 160 T N -1.322 113.174 114.554 -0.096 0.000 2.874 160 T HA 0.308 4.658 4.350 -0.000 0.000 0.281 160 T C 1.093 175.748 174.700 -0.075 0.000 0.994 160 T CA -0.881 61.176 62.100 -0.071 0.000 1.015 160 T CB 1.013 69.859 68.868 -0.037 0.000 1.028 160 T HN 0.727 nan 8.240 nan 0.000 0.523 161 L N 1.135 122.323 121.223 -0.058 0.000 1.997 161 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 161 L C 2.694 179.529 176.870 -0.058 0.000 1.074 161 L CA 1.717 56.519 54.840 -0.063 0.000 0.763 161 L CB -0.598 41.438 42.059 -0.039 0.000 0.890 161 L HN 0.677 nan 8.230 nan 0.000 0.434 162 V N -0.040 119.848 119.914 -0.042 0.000 2.287 162 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 162 V C 2.354 178.426 176.094 -0.037 0.000 1.053 162 V CA 2.171 64.449 62.300 -0.038 0.000 1.027 162 V CB -0.550 31.257 31.823 -0.028 0.000 0.646 162 V HN 0.513 nan 8.190 nan 0.000 0.447 163 E N 0.179 120.355 120.200 -0.040 0.000 2.077 163 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 163 E C 2.322 178.896 176.600 -0.045 0.000 0.989 163 E CA 1.308 57.687 56.400 -0.036 0.000 0.800 163 E CB -0.356 29.318 29.700 -0.042 0.000 0.746 163 E HN 0.616 nan 8.360 nan 0.000 0.452 164 A N 1.347 124.121 122.820 -0.077 0.000 1.877 164 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 164 A C 2.205 179.760 177.584 -0.049 0.000 1.186 164 A CA 1.188 53.167 52.037 -0.097 0.000 0.620 164 A CB -0.642 18.277 19.000 -0.136 0.000 0.822 164 A HN 0.138 nan 8.150 nan 0.000 0.443 165 I N -0.532 120.013 120.570 -0.042 0.000 2.208 165 I HA -0.331 3.838 4.170 -0.000 0.000 0.245 165 I C 2.803 178.918 176.117 -0.003 0.000 1.097 165 I CA 1.659 62.946 61.300 -0.022 0.000 1.363 165 I CB -0.494 37.487 38.000 -0.032 0.000 1.051 165 I HN 0.456 nan 8.210 nan 0.000 0.413 166 Q N -0.065 119.731 119.800 -0.006 0.000 2.119 166 Q HA -0.157 4.182 4.340 -0.000 0.000 0.201 166 Q C 2.231 178.245 176.000 0.024 0.000 0.972 166 Q CA 1.902 57.706 55.803 0.002 0.000 0.847 166 Q CB -0.212 28.525 28.738 -0.002 0.000 0.903 166 Q HN 0.501 nan 8.270 nan 0.000 0.433 167 T N 0.520 115.102 114.554 0.047 0.000 2.708 167 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 167 T C 2.031 176.832 174.700 0.167 0.000 1.037 167 T CA 1.327 63.498 62.100 0.119 0.000 1.146 167 T CB -0.181 68.763 68.868 0.126 0.000 0.865 167 T HN 0.048 nan 8.240 nan 0.000 0.435 168 V N 2.601 122.587 119.914 0.120 0.000 2.307 168 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 168 V C 2.639 178.804 176.094 0.118 0.000 1.045 168 V CA 1.914 64.300 62.300 0.144 0.000 1.024 168 V CB -0.887 30.985 31.823 0.081 0.000 0.651 168 V HN 0.660 nan 8.190 nan 0.000 0.449 169 Q N 0.863 120.696 119.800 0.056 0.000 2.541 169 Q HA -0.038 4.301 4.340 -0.000 0.000 0.215 169 Q C 1.913 177.901 176.000 -0.020 0.000 0.977 169 Q CA 1.326 57.147 55.803 0.030 0.000 0.934 169 Q CB -0.450 28.299 28.738 0.019 0.000 0.988 169 Q HN 0.553 nan 8.270 nan 0.000 0.521 170 A N 0.968 123.742 122.820 -0.076 0.000 2.014 170 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 170 A C 0.822 178.133 177.584 -0.455 0.000 1.163 170 A CA 1.361 53.230 52.037 -0.280 0.000 0.652 170 A CB -0.344 18.424 19.000 -0.387 0.000 0.808 170 A HN 0.594 nan 8.150 nan 0.000 0.449 171 H N -2.683 116.410 119.070 0.038 0.000 2.986 171 H HA 0.417 4.973 4.556 -0.000 0.000 0.267 171 H C 0.442 175.795 175.328 0.040 0.000 1.072 171 H CA 0.162 56.232 56.048 0.035 0.000 1.202 171 H CB 0.605 30.387 29.762 0.033 0.000 1.535 171 H HN 0.343 nan 8.280 nan 0.000 0.522 172 R N 0.769 121.344 120.500 0.126 0.000 2.579 172 R HA 0.196 4.536 4.340 -0.000 0.000 0.260 172 R C -1.667 174.675 176.300 0.071 0.000 1.103 172 R CA -0.636 55.523 56.100 0.099 0.000 0.942 172 R CB 1.098 31.468 30.300 0.118 0.000 1.251 172 R HN 0.195 nan 8.270 nan 0.000 0.450 173 N N 5.246 123.982 118.700 0.059 0.000 2.406 173 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 173 N C -0.016 175.534 175.510 0.066 0.000 1.203 173 N CA -0.035 53.049 53.050 0.056 0.000 0.945 173 N CB 0.428 38.945 38.487 0.050 0.000 1.165 173 N HN 0.316 nan 8.380 nan 0.000 0.485 174 I N -1.338 119.272 120.570 0.066 0.000 2.822 174 I HA 0.694 4.864 4.170 -0.000 0.000 0.312 174 I C -0.267 175.895 176.117 0.074 0.000 1.011 174 I CA -0.996 60.346 61.300 0.070 0.000 1.105 174 I CB 1.997 40.034 38.000 0.062 0.000 1.291 174 I HN 0.364 nan 8.210 nan 0.000 0.474 175 C N 4.563 123.913 119.300 0.083 0.000 2.944 175 C HA 0.361 4.821 4.460 -0.000 0.000 0.348 175 C C -2.752 172.296 174.990 0.098 0.000 0.862 175 C CA -0.761 58.310 59.018 0.088 0.000 1.131 175 C CB -0.225 27.585 27.740 0.116 0.000 1.552 175 C HN 0.744 nan 8.230 nan 0.000 0.630 176 P HA 0.172 nan 4.420 nan 0.000 0.272 176 P C -0.086 177.263 177.300 0.081 0.000 1.230 176 P CA 0.288 63.504 63.100 0.193 0.000 0.788 176 P CB 0.706 32.572 31.700 0.275 0.000 0.949 177 N N 0.215 118.871 118.700 -0.074 0.000 2.305 177 N HA -0.063 4.677 4.740 -0.000 0.000 0.232 177 N C 1.635 177.067 175.510 -0.130 0.000 1.274 177 N CA 0.342 53.234 53.050 -0.264 0.000 0.870 177 N CB -0.052 37.998 38.487 -0.728 0.000 1.105 177 N HN 0.450 nan 8.380 nan 0.000 0.436 178 S N -0.362 115.258 115.700 -0.133 0.000 2.399 178 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 178 S C 1.824 176.381 174.600 -0.073 0.000 1.022 178 S CA 1.029 59.183 58.200 -0.078 0.000 0.983 178 S CB -0.674 62.483 63.200 -0.071 0.000 0.803 178 S HN 0.716 nan 8.310 nan 0.000 0.480 179 G N 0.563 109.262 108.800 -0.167 0.000 2.394 179 G HA2 0.045 4.005 3.960 -0.000 0.000 0.215 179 G HA3 0.045 4.005 3.960 -0.000 0.000 0.215 179 G C 1.219 176.219 174.900 0.168 0.000 1.165 179 G CA 0.343 45.390 45.100 -0.089 0.000 0.784 179 G HN 0.580 nan 8.290 nan 0.000 0.535 180 F N 0.347 120.317 119.950 0.035 0.000 2.186 180 F HA 0.034 4.560 4.527 -0.001 0.000 0.299 180 F C 2.585 178.441 175.800 0.094 0.000 1.090 180 F CA 0.025 58.090 58.000 0.109 0.000 1.307 180 F CB -0.100 38.964 39.000 0.107 0.000 1.019 180 F HN 0.052 nan 8.300 nan 0.000 0.489 181 L N -0.031 121.324 121.223 0.221 0.000 2.046 181 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 181 L C 2.574 179.503 176.870 0.100 0.000 1.077 181 L CA 1.021 55.928 54.840 0.111 0.000 0.747 181 L CB -0.528 41.550 42.059 0.031 0.000 0.896 181 L HN 0.032 nan 8.230 nan 0.000 0.432 182 R N 0.587 121.143 120.500 0.094 0.000 2.091 182 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 182 R C 2.134 178.507 176.300 0.121 0.000 1.136 182 R CA 1.694 57.842 56.100 0.080 0.000 0.959 182 R CB -0.512 29.824 30.300 0.059 0.000 0.856 182 R HN 0.390 nan 8.270 nan 0.000 0.437 183 Q N -0.301 119.612 119.800 0.189 0.000 2.119 183 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 183 Q C 2.120 178.315 176.000 0.325 0.000 0.972 183 Q CA 1.661 57.613 55.803 0.248 0.000 0.847 183 Q CB -0.097 28.819 28.738 0.296 0.000 0.903 183 Q HN 0.342 nan 8.270 nan 0.000 0.433 184 L N 0.175 121.542 121.223 0.240 0.000 2.201 184 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 184 L C 2.449 179.358 176.870 0.066 0.000 1.105 184 L CA 0.901 55.793 54.840 0.085 0.000 0.775 184 L CB -0.243 41.803 42.059 -0.021 0.000 0.913 184 L HN 0.296 nan 8.230 nan 0.000 0.440 185 Q N -0.414 119.432 119.800 0.077 0.000 2.050 185 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 185 Q C 2.337 178.381 176.000 0.075 0.000 0.980 185 Q CA 1.744 57.581 55.803 0.057 0.000 0.840 185 Q CB 0.008 28.773 28.738 0.045 0.000 0.898 185 Q HN 0.331 nan 8.270 nan 0.000 0.424 186 V N 0.907 120.878 119.914 0.095 0.000 2.255 186 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 186 V C 2.249 178.405 176.094 0.104 0.000 1.051 186 V CA 1.733 64.090 62.300 0.094 0.000 1.018 186 V CB -0.681 31.199 31.823 0.094 0.000 0.641 186 V HN 0.405 nan 8.190 nan 0.000 0.445 187 L N 0.763 122.068 121.223 0.135 0.000 2.043 187 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 187 L C 2.094 178.993 176.870 0.049 0.000 1.075 187 L CA 2.591 57.498 54.840 0.112 0.000 0.752 187 L CB -0.906 41.229 42.059 0.126 0.000 0.891 187 L HN 0.438 nan 8.230 nan 0.000 0.432 188 D N -0.915 119.509 120.400 0.041 0.000 2.144 188 D HA -0.198 4.441 4.640 -0.000 0.000 0.199 188 D C 1.816 178.175 176.300 0.099 0.000 0.984 188 D CA 1.260 55.281 54.000 0.034 0.000 0.834 188 D CB -0.066 40.756 40.800 0.036 0.000 0.955 188 D HN 0.429 nan 8.370 nan 0.000 0.465 189 N N -0.020 118.775 118.700 0.157 0.000 2.171 189 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 189 N C 1.863 177.494 175.510 0.202 0.000 1.021 189 N CA 0.498 53.731 53.050 0.304 0.000 0.854 189 N CB -0.314 38.298 38.487 0.208 0.000 0.994 189 N HN 0.261 nan 8.380 nan 0.000 0.426 190 R N 1.124 121.684 120.500 0.101 0.000 2.073 190 R HA 0.007 4.347 4.340 -0.000 0.000 0.234 190 R C 2.202 178.491 176.300 -0.017 0.000 1.134 190 R CA 0.900 57.030 56.100 0.050 0.000 0.952 190 R CB -0.232 30.094 30.300 0.044 0.000 0.850 190 R HN 0.143 nan 8.270 nan 0.000 0.433 191 L N -0.404 120.795 121.223 -0.040 0.000 2.083 191 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 191 L C 2.593 179.344 176.870 -0.199 0.000 1.083 191 L CA 1.348 56.128 54.840 -0.100 0.000 0.752 191 L CB -0.802 41.198 42.059 -0.098 0.000 0.899 191 L HN 0.456 nan 8.230 nan 0.000 0.433 192 G N -0.053 108.570 108.800 -0.295 0.000 2.446 192 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 192 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 192 G C 1.750 176.187 174.900 -0.772 0.000 1.168 192 G CA 0.538 45.195 45.100 -0.737 0.000 0.771 192 G HN 0.271 nan 8.290 nan 0.000 0.551 193 R N 0.409 120.624 120.500 -0.474 0.000 2.081 193 R HA -0.051 4.288 4.340 -0.000 0.000 0.235 193 R C 2.539 178.746 176.300 -0.155 0.000 1.131 193 R CA 1.471 57.449 56.100 -0.203 0.000 0.960 193 R CB -0.304 30.006 30.300 0.018 0.000 0.856 193 R HN 0.482 nan 8.270 nan 0.000 0.436 194 E N -0.340 119.780 120.200 -0.134 0.000 2.268 194 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 194 E C 1.263 177.795 176.600 -0.114 0.000 0.995 194 E CA 1.516 57.857 56.400 -0.097 0.000 0.836 194 E CB 0.110 29.765 29.700 -0.075 0.000 0.763 194 E HN 0.428 nan 8.360 nan 0.000 0.491 195 T N -3.276 111.179 114.554 -0.165 0.000 3.134 195 T HA 0.350 4.699 4.350 -0.000 0.000 0.260 195 T C 1.348 175.955 174.700 -0.156 0.000 1.027 195 T CA 0.126 62.137 62.100 -0.147 0.000 0.913 195 T CB 0.746 69.522 68.868 -0.154 0.000 1.046 195 T HN 0.200 nan 8.240 nan 0.000 0.553 196 G N 2.172 110.868 108.800 -0.173 0.000 2.168 196 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.257 196 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.257 196 G C 0.896 175.693 174.900 -0.173 0.000 0.997 196 G CA 0.547 45.563 45.100 -0.140 0.000 0.708 196 G HN 0.575 nan 8.290 nan 0.000 0.520 197 R N -0.789 119.520 120.500 -0.318 0.000 2.127 197 R HA 0.167 4.507 4.340 -0.000 0.000 0.238 197 R C 1.086 177.285 176.300 -0.168 0.000 1.134 197 R CA 2.002 57.921 56.100 -0.301 0.000 0.975 197 R CB -0.146 29.867 30.300 -0.477 0.000 0.865 197 R HN 0.980 nan 8.270 nan 0.000 0.447 198 F N 0.000 119.941 119.950 -0.014 0.000 2.286 198 F HA 0.000 4.528 4.527 0.002 0.000 0.279 198 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 198 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574