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 2qbx_1_A DATA FIRST_RESID 28 DATA SEQUENCE EETLMDSTTA TAELGWMVHP PSGWEEVSGY DENMNTIRTY QVcNVFESSQ DATA SEQUENCE NNWLRTKFIR RRGAHRIHVE MKFSVRDcSS IPSVPGScKE TFNLYYYEAD DATA SEQUENCE FDSATKTFPN WMENPWVKVD TIAADESFSQ VDLGGRVMKI NTEVRSFGPV DATA SEQUENCE SRSGFYLAFQ DYGGcMSLIA VRVFYR 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.515 176.600 -0.142 0.000 1.382 28 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 28 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 29 E N 2.294 122.368 120.200 -0.210 0.000 2.130 29 E HA 0.241 4.589 4.350 -0.003 0.000 0.284 29 E C -1.335 175.275 176.600 0.016 0.000 1.018 29 E CA 0.156 56.408 56.400 -0.247 0.000 0.817 29 E CB 1.188 30.474 29.700 -0.690 0.000 1.078 29 E HN -0.019 nan 8.360 nan 0.000 0.396 30 T N 5.569 120.178 114.554 0.091 0.000 2.814 30 T HA 0.164 4.512 4.350 -0.003 0.000 0.297 30 T C 1.166 175.989 174.700 0.205 0.000 0.956 30 T CA -0.081 62.130 62.100 0.185 0.000 1.123 30 T CB 0.381 69.322 68.868 0.120 0.000 0.902 30 T HN 0.473 nan 8.240 nan 0.000 0.528 31 L N 2.513 123.882 121.223 0.242 0.000 2.357 31 L HA 0.418 4.756 4.340 -0.003 0.000 0.211 31 L C 0.780 177.706 176.870 0.094 0.000 1.075 31 L CA 0.442 55.377 54.840 0.158 0.000 0.830 31 L CB 0.164 42.322 42.059 0.164 0.000 0.996 31 L HN 0.452 nan 8.230 nan 0.000 0.467 32 M N -0.180 119.509 119.600 0.148 0.000 2.365 32 M HA 0.304 4.782 4.480 -0.003 0.000 0.288 32 M C -2.388 174.037 176.300 0.208 0.000 1.152 32 M CA -0.260 55.131 55.300 0.151 0.000 0.948 32 M CB 2.551 35.224 32.600 0.122 0.000 1.729 32 M HN -0.207 nan 8.290 nan 0.000 0.487 33 D N 2.084 122.603 120.400 0.198 0.000 2.479 33 D HA 0.269 4.907 4.640 -0.003 0.000 0.246 33 D C 0.791 177.210 176.300 0.199 0.000 1.336 33 D CA 0.192 54.310 54.000 0.196 0.000 0.967 33 D CB 1.617 42.501 40.800 0.141 0.000 1.275 33 D HN 0.711 nan 8.370 nan 0.000 0.577 34 S N 1.525 117.375 115.700 0.251 0.000 2.440 34 S HA -0.158 4.310 4.470 -0.003 0.000 0.238 34 S C 1.614 176.256 174.600 0.069 0.000 1.010 34 S CA 1.224 59.541 58.200 0.195 0.000 0.972 34 S CB -0.157 63.157 63.200 0.189 0.000 0.774 34 S HN 0.395 nan 8.310 nan 0.000 0.501 35 T N 1.066 115.667 114.554 0.079 0.000 3.051 35 T HA 0.047 4.395 4.350 -0.003 0.000 0.269 35 T C 1.369 176.092 174.700 0.038 0.000 1.127 35 T CA 1.514 63.641 62.100 0.045 0.000 1.107 35 T CB -0.420 68.484 68.868 0.060 0.000 0.898 35 T HN 0.541 nan 8.240 nan 0.000 0.517 36 T N 1.273 115.860 114.554 0.055 0.000 3.054 36 T HA 0.462 4.810 4.350 -0.003 0.000 0.255 36 T C 0.711 175.439 174.700 0.046 0.000 1.035 36 T CA -0.185 61.945 62.100 0.050 0.000 0.941 36 T CB 0.029 68.935 68.868 0.064 0.000 1.026 36 T HN 0.332 nan 8.240 nan 0.000 0.533 37 A N 1.910 124.755 122.820 0.042 0.000 2.548 37 A HA 0.261 4.580 4.320 -0.003 0.000 0.247 37 A C 1.601 179.195 177.584 0.017 0.000 1.067 37 A CA 0.337 52.395 52.037 0.036 0.000 0.757 37 A CB -0.045 18.960 19.000 0.009 0.000 0.996 37 A HN 0.441 nan 8.150 nan 0.000 0.504 38 T N -0.381 114.190 114.554 0.028 0.000 3.129 38 T HA 0.508 4.856 4.350 -0.003 0.000 0.251 38 T C 0.558 175.265 174.700 0.012 0.000 1.117 38 T CA 0.707 62.819 62.100 0.019 0.000 1.034 38 T CB -0.315 68.569 68.868 0.027 0.000 0.968 38 T HN 1.610 nan 8.240 nan 0.000 0.526 39 A N 0.424 123.249 122.820 0.010 0.000 2.534 39 A HA 0.623 4.941 4.320 -0.003 0.000 0.300 39 A C -0.697 176.875 177.584 -0.020 0.000 1.223 39 A CA -0.832 51.205 52.037 -0.000 0.000 0.666 39 A CB 0.273 19.284 19.000 0.019 0.000 1.316 39 A HN 0.103 nan 8.150 nan 0.000 0.468 40 E N 0.077 120.260 120.200 -0.028 0.000 2.696 40 E HA -0.002 4.346 4.350 -0.003 0.000 0.270 40 E C 1.273 177.847 176.600 -0.044 0.000 0.958 40 E CA 0.281 56.648 56.400 -0.054 0.000 0.964 40 E CB -0.108 29.580 29.700 -0.020 0.000 0.948 40 E HN 0.552 nan 8.360 nan 0.000 0.472 41 L N 1.748 122.884 121.223 -0.145 0.000 1.965 41 L HA -0.109 4.230 4.340 -0.003 0.000 0.226 41 L C 2.339 179.280 176.870 0.118 0.000 1.083 41 L CA 2.770 57.486 54.840 -0.207 0.000 0.790 41 L CB -1.745 39.832 42.059 -0.804 0.000 0.898 41 L HN 1.142 nan 8.230 nan 0.000 0.439 42 G N -3.803 105.117 108.800 0.199 0.000 2.140 42 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.211 42 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.211 42 G C -0.336 174.856 174.900 0.487 0.000 1.013 42 G CA -0.134 45.150 45.100 0.306 0.000 0.705 42 G HN 0.134 nan 8.290 nan 0.000 0.508 43 W N -0.291 121.150 121.300 0.235 0.000 2.313 43 W HA 0.786 5.444 4.660 -0.002 0.000 0.328 43 W C 0.567 177.135 176.519 0.081 0.000 1.197 43 W CA -1.865 55.542 57.345 0.104 0.000 1.235 43 W CB 0.706 30.089 29.460 -0.128 0.000 1.158 43 W HN 0.193 nan 8.180 nan 0.000 0.578 44 M N 4.174 123.966 119.600 0.319 0.000 2.200 44 M HA 0.378 4.856 4.480 -0.003 0.000 0.355 44 M C -0.651 175.760 176.300 0.185 0.000 1.283 44 M CA -0.246 55.215 55.300 0.267 0.000 1.124 44 M CB 0.346 33.160 32.600 0.358 0.000 1.625 44 M HN 0.183 nan 8.290 nan 0.000 0.463 45 V N 3.330 123.314 119.914 0.117 0.000 2.628 45 V HA 0.662 4.780 4.120 -0.003 0.000 0.306 45 V C -1.139 174.911 176.094 -0.073 0.000 1.045 45 V CA -0.486 61.851 62.300 0.062 0.000 0.905 45 V CB 1.775 33.698 31.823 0.166 0.000 0.997 45 V HN 0.931 nan 8.190 nan 0.000 0.436 46 H N 5.582 124.453 119.070 -0.332 0.000 3.239 46 H HA 0.544 5.098 4.556 -0.003 0.000 0.320 46 H C -3.205 171.962 175.328 -0.269 0.000 1.074 46 H CA -1.426 54.280 56.048 -0.569 0.000 1.553 46 H CB 2.903 31.668 29.762 -1.661 0.000 1.752 46 H HN 0.662 nan 8.280 nan 0.000 0.513 47 P HA 0.263 nan 4.420 nan 0.000 0.278 47 P C -2.367 174.855 177.300 -0.129 0.000 1.258 47 P CA -1.769 61.118 63.100 -0.354 0.000 0.811 47 P CB 1.254 32.781 31.700 -0.289 0.000 1.063 48 P HA -0.135 nan 4.420 nan 0.000 0.223 48 P C 1.434 178.737 177.300 0.005 0.000 1.144 48 P CA 1.482 64.576 63.100 -0.009 0.000 0.783 48 P CB -0.382 31.313 31.700 -0.010 0.000 0.771 49 S N -1.982 113.701 115.700 -0.027 0.000 2.515 49 S HA 0.051 4.519 4.470 -0.003 0.000 0.231 49 S C 1.753 176.339 174.600 -0.023 0.000 0.987 49 S CA 0.774 58.960 58.200 -0.023 0.000 0.936 49 S CB -1.226 61.952 63.200 -0.037 0.000 0.766 49 S HN 0.189 nan 8.310 nan 0.000 0.528 50 G N 0.841 109.634 108.800 -0.012 0.000 2.672 50 G HA2 0.322 4.280 3.960 -0.003 0.000 0.200 50 G HA3 0.322 4.280 3.960 -0.003 0.000 0.200 50 G C -0.232 174.648 174.900 -0.033 0.000 1.819 50 G CA -0.759 44.306 45.100 -0.058 0.000 0.902 50 G HN 0.503 nan 8.290 nan 0.000 0.512 51 W N 1.019 122.332 121.300 0.022 0.000 2.148 51 W HA 0.487 5.145 4.660 -0.003 0.000 0.347 51 W C 0.578 177.182 176.519 0.142 0.000 1.288 51 W CA 0.172 57.563 57.345 0.078 0.000 1.252 51 W CB 0.442 29.949 29.460 0.079 0.000 1.156 51 W HN 0.352 nan 8.180 nan 0.000 0.580 52 E N 1.610 122.078 120.200 0.447 0.000 2.304 52 E HA 0.112 4.460 4.350 -0.003 0.000 0.277 52 E C -1.323 175.323 176.600 0.076 0.000 0.898 52 E CA -0.753 55.799 56.400 0.254 0.000 0.764 52 E CB 1.265 31.020 29.700 0.091 0.000 1.216 52 E HN 0.500 nan 8.360 nan 0.000 0.419 53 E N 2.950 123.045 120.200 -0.175 0.000 2.324 53 E HA 0.276 4.624 4.350 -0.003 0.000 0.271 53 E C -1.210 175.181 176.600 -0.348 0.000 1.028 53 E CA -0.233 55.748 56.400 -0.698 0.000 0.890 53 E CB 0.965 30.212 29.700 -0.754 0.000 1.004 53 E HN 0.257 nan 8.360 nan 0.000 0.431 54 V N 3.557 123.263 119.914 -0.346 0.000 2.971 54 V HA 0.202 4.320 4.120 -0.003 0.000 0.309 54 V C -0.344 175.610 176.094 -0.234 0.000 1.130 54 V CA -0.934 61.236 62.300 -0.217 0.000 0.964 54 V CB 2.175 33.906 31.823 -0.154 0.000 1.029 54 V HN 0.860 nan 8.190 nan 0.000 0.427 55 S N 2.055 117.634 115.700 -0.202 0.000 2.585 55 S HA 0.823 5.291 4.470 -0.003 0.000 0.273 55 S C 0.153 174.596 174.600 -0.261 0.000 1.339 55 S CA 0.189 58.262 58.200 -0.212 0.000 1.028 55 S CB 1.472 64.561 63.200 -0.185 0.000 0.906 55 S HN 1.597 nan 8.310 nan 0.000 0.528 56 G N 0.242 108.872 108.800 -0.284 0.000 2.608 56 G HA2 0.511 4.469 3.960 -0.003 0.000 0.291 56 G HA3 0.511 4.469 3.960 -0.003 0.000 0.291 56 G C -2.040 172.676 174.900 -0.307 0.000 1.425 56 G CA -0.920 43.965 45.100 -0.360 0.000 0.787 56 G HN 0.556 nan 8.290 nan 0.000 0.484 57 Y N 0.839 121.122 120.300 -0.029 0.000 2.304 57 Y HA 0.383 4.931 4.550 -0.003 0.000 0.328 57 Y C 0.971 176.861 175.900 -0.015 0.000 1.123 57 Y CA -0.732 57.355 58.100 -0.021 0.000 1.218 57 Y CB 0.842 39.291 38.460 -0.017 0.000 1.207 57 Y HN 0.394 nan 8.280 nan 0.000 0.495 58 D N 1.375 121.878 120.400 0.171 0.000 2.341 58 D HA -0.078 4.560 4.640 -0.003 0.000 0.235 58 D C 1.067 177.421 176.300 0.090 0.000 1.265 58 D CA 0.371 54.434 54.000 0.105 0.000 0.888 58 D CB 0.651 41.500 40.800 0.082 0.000 1.192 58 D HN 0.693 nan 8.370 nan 0.000 0.462 59 E N -0.134 120.097 120.200 0.052 0.000 2.130 59 E HA -0.183 4.165 4.350 -0.003 0.000 0.196 59 E C 0.827 177.431 176.600 0.007 0.000 0.998 59 E CA 0.825 57.241 56.400 0.027 0.000 0.806 59 E CB 0.055 29.769 29.700 0.024 0.000 0.738 59 E HN 0.330 nan 8.360 nan 0.000 0.459 60 N N 0.168 118.876 118.700 0.013 0.000 2.370 60 N HA 0.002 4.740 4.740 -0.003 0.000 0.198 60 N C 0.047 175.548 175.510 -0.016 0.000 1.156 60 N CA 0.334 53.382 53.050 -0.003 0.000 0.839 60 N CB 0.597 39.087 38.487 0.006 0.000 0.989 60 N HN 0.114 nan 8.380 nan 0.000 0.468 61 M N -0.782 118.807 119.600 -0.018 0.000 2.856 61 M HA -0.201 4.277 4.480 -0.003 0.000 0.189 61 M C -0.678 175.676 176.300 0.089 0.000 0.612 61 M CA 0.520 55.781 55.300 -0.065 0.000 0.673 61 M CB -2.463 29.999 32.600 -0.230 0.000 2.440 61 M HN 0.151 nan 8.290 nan 0.000 0.437 62 N N 0.884 119.645 118.700 0.102 0.000 2.508 62 N HA 0.263 5.001 4.740 -0.003 0.000 0.264 62 N C 0.224 175.827 175.510 0.155 0.000 1.216 62 N CA 0.211 53.325 53.050 0.105 0.000 0.943 62 N CB 0.718 39.239 38.487 0.057 0.000 1.113 62 N HN 0.107 nan 8.380 nan 0.000 0.447 63 T N 2.128 116.744 114.554 0.103 0.000 2.767 63 T HA 0.563 4.911 4.350 -0.003 0.000 0.284 63 T C 0.507 175.193 174.700 -0.023 0.000 0.973 63 T CA -0.487 61.630 62.100 0.029 0.000 0.996 63 T CB 0.175 69.040 68.868 -0.005 0.000 0.927 63 T HN 0.401 nan 8.240 nan 0.000 0.456 64 I N -0.039 120.494 120.570 -0.062 0.000 3.322 64 I HA 0.757 4.925 4.170 -0.003 0.000 0.313 64 I C -0.637 175.402 176.117 -0.131 0.000 1.129 64 I CA -1.746 59.511 61.300 -0.072 0.000 0.963 64 I CB 1.546 39.522 38.000 -0.040 0.000 1.273 64 I HN 0.122 nan 8.210 nan 0.000 0.473 65 R N 1.924 122.332 120.500 -0.155 0.000 2.357 65 R HA 0.577 4.915 4.340 -0.003 0.000 0.296 65 R C -0.286 175.849 176.300 -0.276 0.000 1.052 65 R CA -0.265 55.688 56.100 -0.246 0.000 0.988 65 R CB 0.865 30.994 30.300 -0.286 0.000 1.025 65 R HN 0.962 nan 8.270 nan 0.000 0.469 66 T N -1.239 113.113 114.554 -0.337 0.000 2.838 66 T HA 0.624 4.972 4.350 -0.003 0.000 0.292 66 T C -0.989 173.455 174.700 -0.427 0.000 1.113 66 T CA -0.713 61.224 62.100 -0.271 0.000 1.008 66 T CB 1.268 70.052 68.868 -0.139 0.000 1.259 66 T HN 0.376 nan 8.240 nan 0.000 0.520 67 Y N 0.050 120.297 120.300 -0.087 0.000 2.409 67 Y HA 0.672 5.220 4.550 -0.003 0.000 0.343 67 Y C 0.215 176.275 175.900 0.266 0.000 0.973 67 Y CA -0.692 57.454 58.100 0.077 0.000 1.064 67 Y CB 2.490 40.969 38.460 0.031 0.000 1.207 67 Y HN 0.803 nan 8.280 nan 0.000 0.452 68 Q N 2.006 122.025 119.800 0.364 0.000 2.397 68 Q HA 0.819 5.157 4.340 -0.003 0.000 0.275 68 Q C -2.118 173.858 176.000 -0.040 0.000 1.090 68 Q CA -0.934 54.942 55.803 0.122 0.000 0.809 68 Q CB 2.953 31.699 28.738 0.014 0.000 1.362 68 Q HN 0.611 nan 8.270 nan 0.000 0.431 69 V N 2.418 122.120 119.914 -0.353 0.000 2.851 69 V HA 0.601 4.719 4.120 -0.003 0.000 0.307 69 V C -1.736 174.137 176.094 -0.368 0.000 1.129 69 V CA -0.369 61.629 62.300 -0.504 0.000 0.932 69 V CB 2.002 33.137 31.823 -1.146 0.000 1.024 69 V HN 0.961 nan 8.190 nan 0.000 0.426 70 c N 6.142 124.593 118.600 -0.248 0.000 3.104 70 c HA 0.444 5.012 4.570 -0.003 0.000 0.206 70 c C -0.129 173.881 174.090 -0.134 0.000 1.429 70 c CA -0.626 55.593 56.329 -0.184 0.000 1.105 70 c CB -0.939 41.499 42.510 -0.119 0.000 1.904 70 c HN 0.862 nan 8.230 nan 0.000 0.626 71 N N 1.463 120.071 118.700 -0.154 0.000 2.994 71 N HA 0.084 4.822 4.740 -0.003 0.000 0.306 71 N C 1.463 176.908 175.510 -0.108 0.000 1.348 71 N CA 0.212 53.209 53.050 -0.088 0.000 1.109 71 N CB 0.850 39.288 38.487 -0.082 0.000 1.415 71 N HN 0.713 nan 8.380 nan 0.000 0.529 72 V N -2.990 116.809 119.914 -0.191 0.000 3.141 72 V HA 0.058 4.176 4.120 -0.003 0.000 0.265 72 V C 0.877 176.700 176.094 -0.451 0.000 1.126 72 V CA 1.136 63.225 62.300 -0.352 0.000 1.141 72 V CB -0.878 30.651 31.823 -0.490 0.000 0.743 72 V HN 0.073 nan 8.190 nan 0.000 0.492 73 F N 0.420 120.350 119.950 -0.033 0.000 2.660 73 F HA 0.481 5.006 4.527 -0.003 0.000 0.302 73 F C 0.994 176.782 175.800 -0.020 0.000 1.103 73 F CA -0.384 57.602 58.000 -0.023 0.000 1.340 73 F CB 0.189 39.175 39.000 -0.023 0.000 1.048 73 F HN 0.174 nan 8.300 nan 0.000 0.551 74 E N 0.390 120.637 120.200 0.079 0.000 2.234 74 E HA 0.281 4.629 4.350 -0.003 0.000 0.266 74 E C -0.276 176.337 176.600 0.021 0.000 0.877 74 E CA -0.288 56.140 56.400 0.048 0.000 0.758 74 E CB 2.160 31.877 29.700 0.028 0.000 1.170 74 E HN 0.093 nan 8.360 nan 0.000 0.415 75 S N 0.830 116.546 115.700 0.026 0.000 2.600 75 S HA 0.181 4.649 4.470 -0.003 0.000 0.265 75 S C 0.407 175.022 174.600 0.024 0.000 1.325 75 S CA -0.256 57.957 58.200 0.023 0.000 1.002 75 S CB 0.823 64.038 63.200 0.025 0.000 0.921 75 S HN 0.503 nan 8.310 nan 0.000 0.554 76 S N 0.183 115.902 115.700 0.032 0.000 3.812 76 S HA -0.118 4.350 4.470 -0.003 0.000 0.341 76 S C -0.333 174.299 174.600 0.052 0.000 1.057 76 S CA 0.441 58.667 58.200 0.043 0.000 1.015 76 S CB -1.542 61.678 63.200 0.034 0.000 0.893 76 S HN 0.758 nan 8.310 nan 0.000 0.476 77 Q N 1.574 121.408 119.800 0.056 0.000 2.288 77 Q HA 0.442 4.780 4.340 -0.003 0.000 0.258 77 Q C 0.270 176.339 176.000 0.117 0.000 0.957 77 Q CA 0.112 55.946 55.803 0.052 0.000 0.919 77 Q CB 0.824 29.565 28.738 0.006 0.000 1.185 77 Q HN 0.438 nan 8.270 nan 0.000 0.408 78 N N 3.535 122.316 118.700 0.135 0.000 2.707 78 N HA 0.115 4.853 4.740 -0.003 0.000 0.249 78 N C -1.594 174.103 175.510 0.310 0.000 1.299 78 N CA -0.205 52.993 53.050 0.246 0.000 0.769 78 N CB 0.442 39.103 38.487 0.289 0.000 1.236 78 N HN 0.347 nan 8.380 nan 0.000 0.524 79 N N 1.859 120.688 118.700 0.215 0.000 2.444 79 N HA 0.270 5.008 4.740 -0.003 0.000 0.262 79 N C -0.855 174.919 175.510 0.439 0.000 0.974 79 N CA -0.150 53.047 53.050 0.245 0.000 0.933 79 N CB 1.054 39.530 38.487 -0.019 0.000 1.137 79 N HN 0.309 nan 8.380 nan 0.000 0.498 80 W N 1.777 123.232 121.300 0.259 0.000 2.570 80 W HA 0.585 5.243 4.660 -0.003 0.000 0.337 80 W C -0.119 176.453 176.519 0.088 0.000 1.067 80 W CA -0.660 56.805 57.345 0.199 0.000 1.229 80 W CB 0.984 30.526 29.460 0.137 0.000 1.355 80 W HN 0.245 nan 8.180 nan 0.000 0.555 81 L N 3.099 124.369 121.223 0.078 0.000 2.431 81 L HA 0.666 5.004 4.340 -0.003 0.000 0.266 81 L C -1.046 175.831 176.870 0.012 0.000 0.978 81 L CA -1.066 53.663 54.840 -0.184 0.000 0.822 81 L CB 1.822 43.291 42.059 -0.984 0.000 1.310 81 L HN 0.501 nan 8.230 nan 0.000 0.409 82 R N 2.229 122.777 120.500 0.080 0.000 2.538 82 R HA 0.581 4.919 4.340 -0.003 0.000 0.292 82 R C -0.611 175.596 176.300 -0.156 0.000 1.008 82 R CA -0.034 56.096 56.100 0.049 0.000 0.896 82 R CB 1.576 32.026 30.300 0.249 0.000 1.187 82 R HN 0.904 nan 8.270 nan 0.000 0.440 83 T N 0.653 114.916 114.554 -0.484 0.000 2.680 83 T HA 0.171 4.519 4.350 -0.003 0.000 0.314 83 T C 0.381 174.872 174.700 -0.348 0.000 1.045 83 T CA -0.293 61.125 62.100 -1.136 0.000 1.025 83 T CB 0.655 69.019 68.868 -0.840 0.000 1.000 83 T HN 0.496 nan 8.240 nan 0.000 0.535 84 K N -0.300 119.920 120.400 -0.300 0.000 2.120 84 K HA 0.377 4.695 4.320 -0.003 0.000 0.245 84 K C -0.081 176.532 176.600 0.022 0.000 1.024 84 K CA -0.640 55.711 56.287 0.108 0.000 0.906 84 K CB 0.187 32.809 32.500 0.202 0.000 1.051 84 K HN 0.555 nan 8.250 nan 0.000 0.491 85 F N 2.256 122.089 119.950 -0.195 0.000 2.602 85 F HA 0.096 4.620 4.527 -0.004 0.000 0.385 85 F C -0.284 175.244 175.800 -0.454 0.000 1.063 85 F CA 0.229 57.837 58.000 -0.653 0.000 1.233 85 F CB 0.142 38.857 39.000 -0.474 0.000 1.067 85 F HN 0.217 nan 8.300 nan 0.000 0.564 86 I N 7.335 127.248 120.570 -1.095 0.000 2.362 86 I HA 0.352 4.520 4.170 -0.003 0.000 0.289 86 I C 0.040 175.408 176.117 -1.248 0.000 0.994 86 I CA -0.788 59.929 61.300 -0.971 0.000 1.158 86 I CB 1.406 38.769 38.000 -1.061 0.000 1.315 86 I HN 0.516 nan 8.210 nan 0.000 0.451 87 R N 4.226 124.287 120.500 -0.731 0.000 2.641 87 R HA 0.233 4.571 4.340 -0.003 0.000 0.269 87 R C 1.105 177.175 176.300 -0.382 0.000 1.074 87 R CA -0.341 55.446 56.100 -0.521 0.000 1.133 87 R CB 0.999 31.176 30.300 -0.204 0.000 1.029 87 R HN 0.577 nan 8.270 nan 0.000 0.488 88 R N 1.416 121.766 120.500 -0.249 0.000 2.127 88 R HA -0.019 4.319 4.340 -0.003 0.000 0.217 88 R C 0.044 176.190 176.300 -0.257 0.000 1.074 88 R CA 0.630 56.640 56.100 -0.150 0.000 0.991 88 R CB 0.201 30.433 30.300 -0.113 0.000 0.895 88 R HN 0.572 nan 8.270 nan 0.000 0.450 89 R N -0.908 119.474 120.500 -0.198 0.000 3.322 89 R HA -0.203 4.135 4.340 -0.003 0.000 0.253 89 R C 0.627 176.753 176.300 -0.288 0.000 0.987 89 R CA 0.313 56.309 56.100 -0.173 0.000 0.666 89 R CB -1.987 28.263 30.300 -0.084 0.000 1.072 89 R HN 0.729 nan 8.270 nan 0.000 0.447 90 G N -1.870 106.742 108.800 -0.312 0.000 2.253 90 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.251 90 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.251 90 G C 0.417 174.895 174.900 -0.704 0.000 0.998 90 G CA 0.234 45.110 45.100 -0.374 0.000 0.621 90 G HN 0.980 nan 8.290 nan 0.000 0.524 91 A N -0.406 121.874 122.820 -0.900 0.000 2.520 91 A HA 0.572 4.890 4.320 -0.003 0.000 0.235 91 A C 0.807 177.882 177.584 -0.848 0.000 1.065 91 A CA 1.627 53.100 52.037 -0.940 0.000 0.764 91 A CB 0.118 18.543 19.000 -0.958 0.000 1.002 91 A HN 0.750 nan 8.150 nan 0.000 0.502 92 H N 0.171 119.099 119.070 -0.237 0.000 2.521 92 H HA 0.249 4.803 4.556 -0.004 0.000 0.267 92 H C 0.817 175.968 175.328 -0.295 0.000 0.963 92 H CA 0.346 56.266 56.048 -0.214 0.000 1.175 92 H CB 0.318 30.001 29.762 -0.132 0.000 1.450 92 H HN 0.624 nan 8.280 nan 0.000 0.472 93 R N 1.640 122.031 120.500 -0.182 0.000 2.346 93 R HA 0.322 4.660 4.340 -0.003 0.000 0.311 93 R C -1.317 174.617 176.300 -0.610 0.000 0.983 93 R CA -0.473 55.390 56.100 -0.395 0.000 0.880 93 R CB 0.541 30.674 30.300 -0.279 0.000 1.100 93 R HN 0.041 nan 8.270 nan 0.000 0.453 94 I N 4.766 124.725 120.570 -1.017 0.000 2.354 94 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 94 I C -0.153 175.246 176.117 -1.198 0.000 0.989 94 I CA -0.618 60.016 61.300 -1.111 0.000 1.188 94 I CB 1.421 38.404 38.000 -1.695 0.000 1.342 94 I HN 0.630 nan 8.210 nan 0.000 0.457 95 H N 5.301 123.935 119.070 -0.725 0.000 2.459 95 H HA 0.484 5.038 4.556 -0.003 0.000 0.332 95 H C -0.701 174.303 175.328 -0.540 0.000 1.094 95 H CA -0.558 55.020 56.048 -0.783 0.000 1.224 95 H CB 2.505 31.434 29.762 -1.389 0.000 1.449 95 H HN 0.192 nan 8.280 nan 0.000 0.484 96 V N 3.439 123.323 119.914 -0.049 0.000 2.350 96 V HA 0.115 4.233 4.120 -0.003 0.000 0.285 96 V C 0.399 176.671 176.094 0.296 0.000 1.014 96 V CA -0.735 61.677 62.300 0.186 0.000 0.831 96 V CB 1.600 33.587 31.823 0.273 0.000 1.000 96 V HN 0.714 nan 8.190 nan 0.000 0.433 97 E N 5.238 125.678 120.200 0.399 0.000 2.115 97 E HA 0.536 4.885 4.350 -0.003 0.000 0.282 97 E C -0.910 175.902 176.600 0.353 0.000 0.987 97 E CA -0.547 56.086 56.400 0.388 0.000 0.797 97 E CB 0.963 30.907 29.700 0.407 0.000 1.086 97 E HN 0.649 nan 8.360 nan 0.000 0.397 98 M N 4.513 124.337 119.600 0.372 0.000 2.149 98 M HA 0.334 4.812 4.480 -0.003 0.000 0.342 98 M C -0.595 175.987 176.300 0.470 0.000 1.068 98 M CA -0.828 54.721 55.300 0.415 0.000 0.991 98 M CB 1.524 34.408 32.600 0.473 0.000 1.596 98 M HN 0.062 nan 8.290 nan 0.000 0.439 99 K N 4.328 124.941 120.400 0.354 0.000 2.183 99 K HA 0.741 5.059 4.320 -0.003 0.000 0.274 99 K C -0.933 175.877 176.600 0.350 0.000 1.009 99 K CA -0.177 56.267 56.287 0.262 0.000 0.888 99 K CB 1.186 33.769 32.500 0.138 0.000 1.078 99 K HN 0.657 nan 8.250 nan 0.000 0.459 100 F N -2.434 117.578 119.950 0.104 0.000 2.719 100 F HA 0.492 5.018 4.527 -0.003 0.000 0.309 100 F C -1.019 174.823 175.800 0.069 0.000 1.138 100 F CA -0.997 57.051 58.000 0.079 0.000 0.943 100 F CB 1.238 40.308 39.000 0.118 0.000 1.304 100 F HN 0.172 nan 8.300 nan 0.000 0.445 101 S N 1.466 117.262 115.700 0.160 0.000 2.552 101 S HA 0.711 5.179 4.470 -0.003 0.000 0.314 101 S C -1.057 173.627 174.600 0.140 0.000 1.099 101 S CA -0.725 57.502 58.200 0.045 0.000 1.070 101 S CB 1.676 64.880 63.200 0.006 0.000 0.998 101 S HN 0.607 nan 8.310 nan 0.000 0.474 102 V N 3.674 123.659 119.914 0.119 0.000 2.427 102 V HA 0.452 4.570 4.120 -0.003 0.000 0.286 102 V C 0.467 176.566 176.094 0.009 0.000 1.034 102 V CA -0.744 61.620 62.300 0.107 0.000 0.893 102 V CB 1.379 33.305 31.823 0.171 0.000 0.982 102 V HN 0.776 nan 8.190 nan 0.000 0.452 103 R N 4.051 124.545 120.500 -0.009 0.000 2.565 103 R HA 0.137 4.475 4.340 -0.003 0.000 0.286 103 R C 0.040 176.321 176.300 -0.032 0.000 1.256 103 R CA -0.152 55.930 56.100 -0.030 0.000 1.238 103 R CB -0.414 29.864 30.300 -0.037 0.000 1.153 103 R HN 0.882 nan 8.270 nan 0.000 0.553 104 D N 2.942 123.327 120.400 -0.025 0.000 2.980 104 D HA -0.218 4.420 4.640 -0.003 0.000 0.218 104 D C 0.783 177.065 176.300 -0.030 0.000 1.225 104 D CA 0.272 54.256 54.000 -0.027 0.000 0.804 104 D CB -0.289 40.490 40.800 -0.034 0.000 0.906 104 D HN 0.663 nan 8.370 nan 0.000 0.396 105 c N 0.636 119.216 118.600 -0.032 0.000 2.385 105 c HA -0.239 4.329 4.570 -0.003 0.000 0.275 105 c C 2.833 176.903 174.090 -0.032 0.000 1.199 105 c CA 1.197 57.499 56.329 -0.044 0.000 1.782 105 c CB -0.955 41.530 42.510 -0.041 0.000 2.068 105 c HN 0.641 nan 8.230 nan 0.000 0.471 106 S N 0.602 116.291 115.700 -0.017 0.000 2.402 106 S HA -0.171 4.297 4.470 -0.003 0.000 0.233 106 S C 1.726 176.322 174.600 -0.007 0.000 1.030 106 S CA 1.715 59.911 58.200 -0.008 0.000 1.003 106 S CB -0.377 62.822 63.200 -0.002 0.000 0.813 106 S HN 0.858 nan 8.310 nan 0.000 0.477 107 S N 0.280 115.973 115.700 -0.012 0.000 2.618 107 S HA 0.366 4.834 4.470 -0.003 0.000 0.242 107 S C 0.023 174.619 174.600 -0.006 0.000 0.972 107 S CA -0.581 57.614 58.200 -0.008 0.000 1.004 107 S CB -0.474 62.719 63.200 -0.013 0.000 0.778 107 S HN 0.322 nan 8.310 nan 0.000 0.459 108 I N 2.519 123.083 120.570 -0.010 0.000 2.420 108 I HA 0.409 4.577 4.170 -0.003 0.000 0.282 108 I C -2.643 173.495 176.117 0.035 0.000 1.019 108 I CA -2.607 58.693 61.300 -0.002 0.000 1.130 108 I CB 1.864 39.828 38.000 -0.061 0.000 1.262 108 I HN 0.042 nan 8.210 nan 0.000 0.454 109 P HA 0.091 nan 4.420 nan 0.000 0.265 109 P C 0.338 177.737 177.300 0.166 0.000 1.193 109 P CA 0.348 63.501 63.100 0.089 0.000 0.765 109 P CB 0.635 32.379 31.700 0.073 0.000 0.823 110 S N -1.363 114.418 115.700 0.134 0.000 3.270 110 S HA -0.152 4.316 4.470 -0.003 0.000 0.293 110 S C 0.498 175.256 174.600 0.264 0.000 1.278 110 S CA 0.630 58.941 58.200 0.184 0.000 1.038 110 S CB -2.006 61.299 63.200 0.174 0.000 1.218 110 S HN 0.499 nan 8.310 nan 0.000 0.659 111 V N 3.066 123.039 119.914 0.098 0.000 2.673 111 V HA 0.234 4.352 4.120 -0.003 0.000 0.303 111 V C -1.406 174.654 176.094 -0.057 0.000 1.046 111 V CA -1.234 60.987 62.300 -0.132 0.000 1.126 111 V CB 0.527 32.212 31.823 -0.229 0.000 0.934 111 V HN 0.151 nan 8.190 nan 0.000 0.487 112 P HA 0.219 nan 4.420 nan 0.000 0.272 112 P C 0.718 177.991 177.300 -0.045 0.000 1.230 112 P CA 0.024 63.107 63.100 -0.028 0.000 0.788 112 P CB 0.583 32.276 31.700 -0.012 0.000 0.949 113 G N -0.052 108.738 108.800 -0.017 0.000 2.776 113 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.209 113 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.209 113 G C 0.902 175.793 174.900 -0.015 0.000 1.145 113 G CA 0.369 45.461 45.100 -0.014 0.000 0.791 113 G HN 0.535 nan 8.290 nan 0.000 0.530 114 S N -1.032 114.655 115.700 -0.021 0.000 2.575 114 S HA 0.082 4.550 4.470 -0.003 0.000 0.215 114 S C 1.192 175.782 174.600 -0.016 0.000 0.966 114 S CA -0.485 57.709 58.200 -0.010 0.000 0.911 114 S CB -0.485 62.714 63.200 -0.003 0.000 0.780 114 S HN 0.321 nan 8.310 nan 0.000 0.514 115 c N 2.746 121.318 118.600 -0.047 0.000 2.641 115 c HA 0.429 4.997 4.570 -0.003 0.000 0.412 115 c C 0.253 174.333 174.090 -0.017 0.000 1.312 115 c CA 0.267 56.558 56.329 -0.063 0.000 1.838 115 c CB -0.497 41.954 42.510 -0.099 0.000 2.682 115 c HN 0.439 nan 8.230 nan 0.000 0.627 116 K N 2.355 122.748 120.400 -0.012 0.000 2.400 116 K HA 0.488 4.806 4.320 -0.003 0.000 0.246 116 K C -0.019 176.587 176.600 0.009 0.000 0.995 116 K CA -0.320 55.991 56.287 0.040 0.000 0.840 116 K CB 1.346 33.916 32.500 0.118 0.000 1.293 116 K HN 0.734 nan 8.250 nan 0.000 0.445 117 E N -0.051 120.177 120.200 0.046 0.000 2.810 117 E HA 0.117 4.465 4.350 -0.003 0.000 0.214 117 E C -0.759 175.890 176.600 0.083 0.000 0.980 117 E CA -0.112 56.317 56.400 0.049 0.000 1.159 117 E CB 1.238 30.967 29.700 0.048 0.000 1.047 117 E HN 0.715 nan 8.360 nan 0.000 0.484 118 T N -1.459 113.138 114.554 0.071 0.000 2.883 118 T HA 0.700 5.048 4.350 -0.003 0.000 0.296 118 T C -0.604 174.094 174.700 -0.002 0.000 1.117 118 T CA -0.953 61.177 62.100 0.050 0.000 1.006 118 T CB 1.415 70.324 68.868 0.068 0.000 1.191 118 T HN 0.114 nan 8.240 nan 0.000 0.508 119 F N -0.493 119.378 119.950 -0.132 0.000 2.603 119 F HA 0.787 5.312 4.527 -0.004 0.000 0.317 119 F C -0.663 175.121 175.800 -0.027 0.000 1.066 119 F CA -1.321 56.582 58.000 -0.162 0.000 0.941 119 F CB 1.214 40.175 39.000 -0.065 0.000 1.291 119 F HN 0.402 nan 8.300 nan 0.000 0.472 120 N N 1.674 120.448 118.700 0.123 0.000 2.509 120 N HA 0.496 5.234 4.740 -0.003 0.000 0.287 120 N C -1.481 173.948 175.510 -0.136 0.000 1.121 120 N CA -0.440 52.536 53.050 -0.123 0.000 0.977 120 N CB 1.988 40.365 38.487 -0.184 0.000 1.167 120 N HN 0.761 nan 8.380 nan 0.000 0.476 121 L N 2.053 123.050 121.223 -0.377 0.000 2.346 121 L HA 0.546 4.884 4.340 -0.003 0.000 0.276 121 L C -1.627 174.871 176.870 -0.620 0.000 1.006 121 L CA -0.504 54.112 54.840 -0.373 0.000 0.817 121 L CB 0.797 42.749 42.059 -0.178 0.000 1.272 121 L HN 0.437 nan 8.230 nan 0.000 0.421 122 Y N 3.625 123.739 120.300 -0.311 0.000 2.553 122 Y HA 0.606 5.154 4.550 -0.004 0.000 0.347 122 Y C -0.842 175.054 175.900 -0.006 0.000 1.019 122 Y CA -0.632 57.382 58.100 -0.145 0.000 1.032 122 Y CB 1.807 40.224 38.460 -0.072 0.000 1.284 122 Y HN 0.626 nan 8.280 nan 0.000 0.466 123 Y N -0.497 119.861 120.300 0.097 0.000 2.633 123 Y HA 0.810 5.357 4.550 -0.004 0.000 0.339 123 Y C -1.930 174.154 175.900 0.307 0.000 1.045 123 Y CA -1.988 56.199 58.100 0.146 0.000 1.098 123 Y CB 1.958 40.097 38.460 -0.535 0.000 1.296 123 Y HN 0.572 nan 8.280 nan 0.000 0.494 124 Y N 0.717 121.058 120.300 0.068 0.000 2.362 124 Y HA 0.435 4.983 4.550 -0.003 0.000 0.326 124 Y C -1.450 174.497 175.900 0.078 0.000 1.083 124 Y CA -1.072 56.842 58.100 -0.310 0.000 1.073 124 Y CB 1.727 39.508 38.460 -1.132 0.000 1.211 124 Y HN 0.855 nan 8.280 nan 0.000 0.433 125 E N 4.136 124.059 120.200 -0.463 0.000 2.283 125 E HA 0.862 5.210 4.350 -0.003 0.000 0.267 125 E C -1.021 175.222 176.600 -0.595 0.000 1.045 125 E CA -1.004 55.234 56.400 -0.270 0.000 0.884 125 E CB 1.757 31.423 29.700 -0.057 0.000 1.106 125 E HN 0.724 nan 8.360 nan 0.000 0.408 126 A N 1.058 123.781 122.820 -0.161 0.000 2.612 126 A HA 0.331 4.649 4.320 -0.003 0.000 0.293 126 A C -0.889 176.777 177.584 0.137 0.000 1.075 126 A CA -0.708 51.304 52.037 -0.041 0.000 0.680 126 A CB 1.261 20.327 19.000 0.111 0.000 1.279 126 A HN 0.566 nan 8.150 nan 0.000 0.411 127 D N -0.425 120.073 120.400 0.163 0.000 2.346 127 D HA 0.295 4.933 4.640 -0.003 0.000 0.206 127 D C 0.102 176.613 176.300 0.351 0.000 1.001 127 D CA 1.822 55.971 54.000 0.248 0.000 0.871 127 D CB 0.078 41.030 40.800 0.255 0.000 0.943 127 D HN 0.494 nan 8.370 nan 0.000 0.518 128 F N -1.512 118.421 119.950 -0.028 0.000 2.831 128 F HA 0.354 4.879 4.527 -0.003 0.000 0.318 128 F C -1.061 174.340 175.800 -0.665 0.000 1.174 128 F CA -1.563 56.253 58.000 -0.307 0.000 0.918 128 F CB 0.574 39.467 39.000 -0.179 0.000 1.364 128 F HN -0.436 nan 8.300 nan 0.000 0.475 129 D N 1.147 120.923 120.400 -1.040 0.000 2.489 129 D HA 0.176 4.814 4.640 -0.003 0.000 0.237 129 D C 0.950 176.938 176.300 -0.520 0.000 1.212 129 D CA 0.755 54.210 54.000 -0.908 0.000 1.058 129 D CB 0.184 40.638 40.800 -0.578 0.000 1.098 129 D HN 0.699 nan 8.370 nan 0.000 0.509 130 S N 1.392 116.705 115.700 -0.645 0.000 2.524 130 S HA 0.233 4.701 4.470 -0.003 0.000 0.216 130 S C 1.120 175.697 174.600 -0.038 0.000 0.987 130 S CA -0.186 57.663 58.200 -0.585 0.000 0.909 130 S CB 0.176 62.933 63.200 -0.739 0.000 0.781 130 S HN 0.422 nan 8.310 nan 0.000 0.521 131 A N 2.338 125.163 122.820 0.009 0.000 2.531 131 A HA 0.505 4.823 4.320 -0.003 0.000 0.236 131 A C 0.798 178.386 177.584 0.007 0.000 1.062 131 A CA 0.444 52.400 52.037 -0.135 0.000 0.760 131 A CB -0.155 18.549 19.000 -0.495 0.000 0.995 131 A HN 0.711 nan 8.150 nan 0.000 0.501 132 T N -1.535 113.033 114.554 0.023 0.000 2.626 132 T HA 0.721 5.069 4.350 -0.003 0.000 0.279 132 T C 1.187 175.960 174.700 0.120 0.000 0.983 132 T CA 0.212 62.361 62.100 0.082 0.000 1.059 132 T CB 0.882 69.805 68.868 0.092 0.000 1.396 132 T HN 0.932 nan 8.240 nan 0.000 0.519 133 K N -0.069 120.429 120.400 0.164 0.000 2.155 133 K HA 0.089 4.407 4.320 -0.003 0.000 0.203 133 K C 2.143 178.962 176.600 0.364 0.000 1.052 133 K CA 2.060 58.499 56.287 0.254 0.000 0.948 133 K CB -1.579 31.032 32.500 0.185 0.000 0.728 133 K HN 0.908 nan 8.250 nan 0.000 0.448 134 T N -3.494 111.196 114.554 0.228 0.000 3.001 134 T HA 0.410 4.758 4.350 -0.003 0.000 0.251 134 T C 0.161 174.859 174.700 -0.003 0.000 1.040 134 T CA -0.284 61.933 62.100 0.194 0.000 0.985 134 T CB -0.203 68.746 68.868 0.135 0.000 1.011 134 T HN 0.308 nan 8.240 nan 0.000 0.509 135 F N 2.959 122.770 119.950 -0.232 0.000 2.532 135 F HA 0.659 5.184 4.527 -0.003 0.000 0.321 135 F C -2.983 172.455 175.800 -0.603 0.000 1.089 135 F CA -2.752 54.999 58.000 -0.416 0.000 0.926 135 F CB 1.856 40.684 39.000 -0.287 0.000 1.168 135 F HN -0.224 nan 8.300 nan 0.000 0.459 136 P HA 0.083 nan 4.420 nan 0.000 0.272 136 P C -1.005 175.525 177.300 -1.283 0.000 1.230 136 P CA -0.190 61.715 63.100 -1.992 0.000 0.788 136 P CB 0.451 30.720 31.700 -2.385 0.000 0.949 137 N N 0.449 118.629 118.700 -0.867 0.000 2.294 137 N HA -0.109 4.629 4.740 -0.003 0.000 0.248 137 N C -0.374 174.626 175.510 -0.850 0.000 1.242 137 N CA 0.505 53.168 53.050 -0.645 0.000 0.848 137 N CB -0.137 38.125 38.487 -0.375 0.000 1.084 137 N HN 0.455 nan 8.380 nan 0.000 0.457 138 W N 3.666 124.535 121.300 -0.718 0.000 1.518 138 W HA 0.289 4.948 4.660 -0.002 0.000 0.426 138 W C 0.433 176.145 176.519 -1.345 0.000 0.675 138 W CA -0.433 56.131 57.345 -1.302 0.000 1.936 138 W CB -0.582 28.041 29.460 -1.394 0.000 1.749 138 W HN 0.331 nan 8.180 nan 0.000 0.247 139 M N -1.604 117.437 119.600 -0.932 0.000 2.660 139 M HA 0.286 4.764 4.480 -0.003 0.000 0.281 139 M C -0.800 175.423 176.300 -0.127 0.000 1.131 139 M CA -0.983 54.117 55.300 -0.333 0.000 0.858 139 M CB 1.482 33.994 32.600 -0.146 0.000 1.732 139 M HN -0.042 nan 8.290 nan 0.000 0.516 140 E N 2.199 122.422 120.200 0.039 0.000 2.529 140 E HA -0.033 4.315 4.350 -0.003 0.000 0.259 140 E C -0.405 176.221 176.600 0.042 0.000 0.966 140 E CA 0.725 57.184 56.400 0.098 0.000 0.937 140 E CB 0.314 30.161 29.700 0.246 0.000 0.923 140 E HN 0.739 nan 8.360 nan 0.000 0.468 141 N N 3.949 122.666 118.700 0.028 0.000 2.590 141 N HA -0.108 4.630 4.740 -0.003 0.000 0.273 141 N C -2.402 173.024 175.510 -0.139 0.000 1.210 141 N CA 0.607 53.630 53.050 -0.046 0.000 0.676 141 N CB -0.183 38.291 38.487 -0.021 0.000 0.881 141 N HN 0.410 nan 8.380 nan 0.000 0.550 142 P HA 0.134 nan 4.420 nan 0.000 0.269 142 P C 0.331 177.470 177.300 -0.269 0.000 1.231 142 P CA 0.190 63.111 63.100 -0.297 0.000 0.865 142 P CB 0.043 31.412 31.700 -0.551 0.000 1.243 143 W N 1.431 122.554 121.300 -0.296 0.000 2.231 143 W HA 0.174 4.833 4.660 -0.001 0.000 0.341 143 W C 0.645 177.101 176.519 -0.104 0.000 1.298 143 W CA 0.021 57.251 57.345 -0.192 0.000 1.266 143 W CB 0.328 29.641 29.460 -0.245 0.000 1.172 143 W HN -0.262 nan 8.180 nan 0.000 0.568 144 V N 5.171 125.091 119.914 0.011 0.000 2.384 144 V HA 0.326 4.444 4.120 -0.003 0.000 0.287 144 V C -0.021 176.077 176.094 0.008 0.000 1.020 144 V CA -1.563 60.664 62.300 -0.120 0.000 0.850 144 V CB 0.875 32.430 31.823 -0.446 0.000 0.987 144 V HN 0.501 nan 8.190 nan 0.000 0.436 145 K N 4.508 124.983 120.400 0.126 0.000 2.447 145 K HA 0.224 4.543 4.320 -0.003 0.000 0.281 145 K C 0.478 176.973 176.600 -0.175 0.000 1.031 145 K CA 0.187 56.338 56.287 -0.228 0.000 1.019 145 K CB 1.391 33.768 32.500 -0.205 0.000 0.918 145 K HN 0.702 nan 8.250 nan 0.000 0.476 146 V N 2.685 122.457 119.914 -0.236 0.000 2.403 146 V HA 0.050 4.168 4.120 -0.003 0.000 0.239 146 V C 0.357 176.378 176.094 -0.121 0.000 1.041 146 V CA 0.963 63.201 62.300 -0.104 0.000 1.051 146 V CB -0.188 31.587 31.823 -0.079 0.000 0.704 146 V HN 0.949 nan 8.190 nan 0.000 0.472 147 D N -2.540 117.739 120.400 -0.201 0.000 2.694 147 D HA 0.217 4.855 4.640 -0.003 0.000 0.260 147 D C -0.975 175.180 176.300 -0.243 0.000 1.250 147 D CA -0.319 53.577 54.000 -0.174 0.000 0.763 147 D CB 1.709 42.447 40.800 -0.103 0.000 1.311 147 D HN 0.038 nan 8.370 nan 0.000 0.420 148 T N 2.035 116.473 114.554 -0.193 0.000 2.761 148 T HA 0.398 4.746 4.350 -0.003 0.000 0.296 148 T C 0.147 174.690 174.700 -0.263 0.000 0.934 148 T CA -0.343 61.638 62.100 -0.200 0.000 1.091 148 T CB 0.098 68.905 68.868 -0.101 0.000 0.896 148 T HN 0.146 nan 8.240 nan 0.000 0.515 149 I N 3.064 123.327 120.570 -0.510 0.000 2.359 149 I HA 0.680 4.848 4.170 -0.003 0.000 0.294 149 I C 0.390 176.208 176.117 -0.499 0.000 0.987 149 I CA -0.877 60.038 61.300 -0.641 0.000 1.225 149 I CB 0.921 38.174 38.000 -1.245 0.000 1.366 149 I HN 0.649 nan 8.210 nan 0.000 0.466 150 A N 4.517 127.244 122.820 -0.154 0.000 2.527 150 A HA 0.873 5.191 4.320 -0.003 0.000 0.293 150 A C -0.497 177.256 177.584 0.282 0.000 1.117 150 A CA -0.729 51.343 52.037 0.057 0.000 0.723 150 A CB 1.567 20.596 19.000 0.048 0.000 1.313 150 A HN 0.774 nan 8.150 nan 0.000 0.411 151 A N 1.586 124.595 122.820 0.315 0.000 2.404 151 A HA 0.513 4.831 4.320 -0.003 0.000 0.273 151 A C 0.170 177.860 177.584 0.178 0.000 1.144 151 A CA 0.030 52.226 52.037 0.265 0.000 0.806 151 A CB -0.502 18.578 19.000 0.132 0.000 1.080 151 A HN 0.937 nan 8.150 nan 0.000 0.509 152 D N 1.620 122.129 120.400 0.181 0.000 2.414 152 D HA 0.131 4.769 4.640 -0.003 0.000 0.251 152 D C 0.254 176.708 176.300 0.257 0.000 1.252 152 D CA -0.344 53.760 54.000 0.173 0.000 0.999 152 D CB 0.524 41.408 40.800 0.141 0.000 1.093 152 D HN 0.394 nan 8.370 nan 0.000 0.515 153 E N -0.991 119.327 120.200 0.197 0.000 2.451 153 E HA 0.145 4.493 4.350 -0.003 0.000 0.194 153 E C -0.384 176.187 176.600 -0.048 0.000 1.027 153 E CA -0.209 56.306 56.400 0.192 0.000 0.914 153 E CB 0.330 30.091 29.700 0.103 0.000 1.054 153 E HN 0.256 nan 8.360 nan 0.000 0.461 154 S N 0.825 116.540 115.700 0.027 0.000 2.489 154 S HA 0.662 5.130 4.470 -0.003 0.000 0.291 154 S C -0.449 174.182 174.600 0.052 0.000 1.151 154 S CA -0.579 57.564 58.200 -0.095 0.000 1.082 154 S CB 0.543 63.732 63.200 -0.017 0.000 1.019 154 S HN 0.239 nan 8.310 nan 0.000 0.492 155 F N -1.234 118.702 119.950 -0.024 0.000 2.944 155 F HA 0.727 5.252 4.527 -0.003 0.000 0.324 155 F C -0.682 175.099 175.800 -0.031 0.000 1.151 155 F CA -1.379 56.597 58.000 -0.039 0.000 0.883 155 F CB 0.477 39.443 39.000 -0.055 0.000 1.341 155 F HN 0.507 nan 8.300 nan 0.000 0.456 156 S N 0.326 116.195 115.700 0.282 0.000 2.513 156 S HA 0.736 5.204 4.470 -0.003 0.000 0.299 156 S C -1.205 173.540 174.600 0.243 0.000 1.087 156 S CA -0.695 57.609 58.200 0.173 0.000 1.012 156 S CB 1.780 65.026 63.200 0.077 0.000 1.044 156 S HN 0.915 nan 8.310 nan 0.000 0.485 157 Q N 1.469 121.387 119.800 0.196 0.000 2.305 157 Q HA 0.698 5.036 4.340 -0.003 0.000 0.271 157 Q C -1.201 174.838 176.000 0.064 0.000 1.046 157 Q CA -0.863 55.022 55.803 0.137 0.000 0.798 157 Q CB 1.733 30.599 28.738 0.215 0.000 1.286 157 Q HN 0.846 nan 8.270 nan 0.000 0.435 158 V N -0.207 119.722 119.914 0.026 0.000 3.074 158 V HA 0.621 4.739 4.120 -0.003 0.000 0.314 158 V C -1.049 175.042 176.094 -0.005 0.000 1.117 158 V CA -1.020 61.282 62.300 0.002 0.000 1.014 158 V CB 2.059 33.867 31.823 -0.025 0.000 1.057 158 V HN 0.840 nan 8.190 nan 0.000 0.438 159 D N 1.652 122.046 120.400 -0.011 0.000 2.412 159 D HA 0.412 5.050 4.640 -0.003 0.000 0.224 159 D C -0.231 176.057 176.300 -0.020 0.000 1.093 159 D CA -0.164 53.830 54.000 -0.009 0.000 0.850 159 D CB 0.721 41.518 40.800 -0.005 0.000 1.046 159 D HN 0.650 nan 8.370 nan 0.000 0.507 160 L N 4.219 125.434 121.223 -0.015 0.000 2.466 160 L HA 0.392 4.730 4.340 -0.003 0.000 0.248 160 L C 1.148 178.017 176.870 -0.001 0.000 1.240 160 L CA -0.819 54.012 54.840 -0.015 0.000 1.180 160 L CB 0.398 42.462 42.059 0.009 0.000 1.413 160 L HN 0.432 nan 8.230 nan 0.000 0.406 161 G N 0.460 109.256 108.800 -0.006 0.000 2.398 161 G HA2 0.321 4.279 3.960 -0.003 0.000 0.246 161 G HA3 0.321 4.279 3.960 -0.003 0.000 0.246 161 G C 0.594 175.496 174.900 0.003 0.000 1.289 161 G CA -0.203 44.896 45.100 -0.002 0.000 0.869 161 G HN 0.576 nan 8.290 nan 0.000 0.543 162 G N 1.901 110.704 108.800 0.004 0.000 4.403 162 G HA2 0.446 4.404 3.960 -0.003 0.000 0.297 162 G HA3 0.446 4.404 3.960 -0.003 0.000 0.297 162 G C 0.318 175.221 174.900 0.006 0.000 1.325 162 G CA -0.594 44.509 45.100 0.004 0.000 1.378 162 G HN 0.531 nan 8.290 nan 0.000 0.595 163 R N 0.230 120.735 120.500 0.008 0.000 2.445 163 R HA 0.480 4.818 4.340 -0.003 0.000 0.308 163 R C -0.085 176.219 176.300 0.006 0.000 0.961 163 R CA -0.697 55.408 56.100 0.008 0.000 0.862 163 R CB 2.603 32.912 30.300 0.015 0.000 1.144 163 R HN 0.229 nan 8.270 nan 0.000 0.447 164 V N 1.417 121.331 119.914 -0.000 0.000 2.465 164 V HA 0.446 4.564 4.120 -0.003 0.000 0.279 164 V C 0.041 176.129 176.094 -0.010 0.000 1.045 164 V CA -0.644 61.654 62.300 -0.004 0.000 0.938 164 V CB 1.352 33.170 31.823 -0.007 0.000 0.986 164 V HN 0.798 nan 8.190 nan 0.000 0.467 165 M N 5.643 125.241 119.600 -0.004 0.000 2.061 165 M HA 0.455 4.933 4.480 -0.003 0.000 0.346 165 M C -0.435 175.850 176.300 -0.025 0.000 1.112 165 M CA -0.334 54.965 55.300 -0.002 0.000 1.021 165 M CB 0.538 33.156 32.600 0.031 0.000 1.530 165 M HN 0.869 nan 8.290 nan 0.000 0.437 166 K N 7.031 127.386 120.400 -0.075 0.000 2.425 166 K HA 0.468 4.786 4.320 -0.003 0.000 0.259 166 K C -1.628 174.878 176.600 -0.156 0.000 0.978 166 K CA -0.424 55.774 56.287 -0.147 0.000 0.883 166 K CB 0.953 33.250 32.500 -0.339 0.000 1.110 166 K HN 0.777 nan 8.250 nan 0.000 0.436 167 I N 4.033 124.543 120.570 -0.100 0.000 2.307 167 I HA 0.176 4.344 4.170 -0.003 0.000 0.289 167 I C -0.327 175.690 176.117 -0.167 0.000 1.021 167 I CA -0.793 60.431 61.300 -0.126 0.000 1.224 167 I CB 1.261 39.235 38.000 -0.042 0.000 1.376 167 I HN 0.520 nan 8.210 nan 0.000 0.470 168 N N 3.654 122.106 118.700 -0.414 0.000 2.508 168 N HA 0.492 5.230 4.740 -0.003 0.000 0.285 168 N C -0.818 174.457 175.510 -0.392 0.000 1.144 168 N CA -0.314 52.478 53.050 -0.430 0.000 0.978 168 N CB 1.366 39.455 38.487 -0.663 0.000 1.180 168 N HN 0.434 nan 8.380 nan 0.000 0.484 169 T N 1.080 115.585 114.554 -0.083 0.000 2.824 169 T HA 0.426 4.774 4.350 -0.003 0.000 0.282 169 T C -1.001 173.829 174.700 0.217 0.000 0.993 169 T CA -0.681 61.481 62.100 0.103 0.000 0.967 169 T CB 1.225 70.152 68.868 0.098 0.000 0.960 169 T HN 0.268 nan 8.240 nan 0.000 0.441 170 E N 1.875 122.288 120.200 0.355 0.000 2.292 170 E HA 0.549 4.897 4.350 -0.003 0.000 0.272 170 E C -1.193 175.578 176.600 0.284 0.000 0.881 170 E CA -0.629 55.964 56.400 0.321 0.000 0.754 170 E CB 2.795 32.733 29.700 0.397 0.000 1.201 170 E HN 0.327 nan 8.360 nan 0.000 0.425 171 V N 3.255 123.303 119.914 0.223 0.000 2.555 171 V HA 0.591 4.709 4.120 -0.003 0.000 0.302 171 V C 0.004 176.204 176.094 0.176 0.000 1.038 171 V CA -0.801 61.635 62.300 0.225 0.000 0.887 171 V CB 1.859 33.824 31.823 0.237 0.000 0.991 171 V HN 0.442 nan 8.190 nan 0.000 0.434 172 R N 2.054 122.656 120.500 0.170 0.000 2.808 172 R HA 0.801 5.139 4.340 -0.003 0.000 0.272 172 R C -0.781 175.586 176.300 0.111 0.000 0.995 172 R CA -0.584 55.594 56.100 0.130 0.000 0.917 172 R CB 2.357 32.722 30.300 0.108 0.000 1.217 172 R HN 0.892 nan 8.270 nan 0.000 0.471 173 S N 0.359 116.096 115.700 0.062 0.000 2.595 173 S HA 0.875 5.343 4.470 -0.003 0.000 0.281 173 S C -0.774 173.790 174.600 -0.060 0.000 1.117 173 S CA -0.786 57.328 58.200 -0.142 0.000 0.873 173 S CB 1.842 64.891 63.200 -0.251 0.000 1.108 173 S HN 0.504 nan 8.310 nan 0.000 0.477 174 F N -1.653 118.066 119.950 -0.385 0.000 2.711 174 F HA 1.005 5.529 4.527 -0.004 0.000 0.313 174 F C -0.075 175.454 175.800 -0.451 0.000 1.141 174 F CA -0.150 57.629 58.000 -0.369 0.000 0.941 174 F CB 1.171 39.905 39.000 -0.442 0.000 1.349 174 F HN 1.224 nan 8.300 nan 0.000 0.464 175 G N 0.446 109.145 108.800 -0.169 0.000 2.341 175 G HA2 0.465 4.423 3.960 -0.003 0.000 0.293 175 G HA3 0.465 4.423 3.960 -0.003 0.000 0.293 175 G C -3.492 171.376 174.900 -0.053 0.000 1.298 175 G CA -0.953 44.021 45.100 -0.209 0.000 0.868 175 G HN 0.637 nan 8.290 nan 0.000 0.540 176 P HA 0.570 nan 4.420 nan 0.000 0.278 176 P C -0.734 176.527 177.300 -0.065 0.000 1.238 176 P CA -0.634 62.428 63.100 -0.063 0.000 0.794 176 P CB 1.742 33.429 31.700 -0.022 0.000 0.955 177 V N 1.575 121.416 119.914 -0.122 0.000 2.483 177 V HA 0.375 4.493 4.120 -0.003 0.000 0.295 177 V C 0.721 176.778 176.094 -0.062 0.000 1.035 177 V CA 0.346 62.563 62.300 -0.139 0.000 0.896 177 V CB 1.647 33.260 31.823 -0.350 0.000 0.986 177 V HN 0.810 nan 8.190 nan 0.000 0.447 178 S N 5.409 121.096 115.700 -0.020 0.000 2.649 178 S HA 0.407 4.875 4.470 -0.003 0.000 0.246 178 S C 0.662 175.264 174.600 0.002 0.000 1.057 178 S CA -0.535 57.669 58.200 0.006 0.000 1.051 178 S CB 0.257 63.472 63.200 0.025 0.000 1.018 178 S HN 0.675 nan 8.310 nan 0.000 0.569 179 R N 1.115 121.619 120.500 0.007 0.000 2.606 179 R HA 0.568 4.906 4.340 -0.003 0.000 0.249 179 R C 0.978 177.297 176.300 0.032 0.000 1.127 179 R CA -0.072 56.044 56.100 0.026 0.000 1.133 179 R CB 0.158 30.475 30.300 0.028 0.000 1.243 179 R HN 0.079 nan 8.270 nan 0.000 0.558 180 S N -0.550 115.198 115.700 0.080 0.000 2.387 180 S HA -0.099 4.369 4.470 -0.003 0.000 0.230 180 S C 0.888 175.493 174.600 0.007 0.000 1.035 180 S CA 1.447 59.709 58.200 0.103 0.000 1.014 180 S CB -0.058 63.283 63.200 0.234 0.000 0.836 180 S HN 0.770 nan 8.310 nan 0.000 0.466 181 G N -0.448 108.317 108.800 -0.059 0.000 2.490 181 G HA2 0.566 4.524 3.960 -0.003 0.000 0.308 181 G HA3 0.566 4.524 3.960 -0.003 0.000 0.308 181 G C -1.595 173.116 174.900 -0.316 0.000 1.286 181 G CA -0.665 44.127 45.100 -0.513 0.000 0.825 181 G HN 0.355 nan 8.290 nan 0.000 0.479 182 F N -2.351 117.213 119.950 -0.644 0.000 2.711 182 F HA 0.848 5.373 4.527 -0.004 0.000 0.313 182 F C -1.903 173.650 175.800 -0.412 0.000 1.141 182 F CA -1.901 55.903 58.000 -0.327 0.000 0.941 182 F CB 1.228 40.202 39.000 -0.043 0.000 1.349 182 F HN 0.505 nan 8.300 nan 0.000 0.464 183 Y N 1.321 121.765 120.300 0.240 0.000 2.509 183 Y HA 0.738 5.286 4.550 -0.004 0.000 0.341 183 Y C -0.380 175.808 175.900 0.480 0.000 1.038 183 Y CA -1.130 57.123 58.100 0.255 0.000 1.089 183 Y CB 1.940 40.590 38.460 0.316 0.000 1.241 183 Y HN 0.457 nan 8.280 nan 0.000 0.468 184 L N 2.159 123.638 121.223 0.425 0.000 2.344 184 L HA 0.929 5.267 4.340 -0.003 0.000 0.272 184 L C -0.314 176.455 176.870 -0.167 0.000 1.035 184 L CA -1.117 53.810 54.840 0.146 0.000 0.807 184 L CB 1.579 43.587 42.059 -0.085 0.000 1.237 184 L HN 0.731 nan 8.230 nan 0.000 0.442 185 A N 1.611 124.079 122.820 -0.586 0.000 2.435 185 A HA 0.851 5.169 4.320 -0.003 0.000 0.304 185 A C -1.441 175.568 177.584 -0.959 0.000 1.064 185 A CA -0.374 51.185 52.037 -0.796 0.000 0.727 185 A CB 1.186 19.482 19.000 -1.174 0.000 1.284 185 A HN 0.487 nan 8.150 nan 0.000 0.415 186 F N 0.806 120.558 119.950 -0.330 0.000 2.477 186 F HA 0.557 5.082 4.527 -0.003 0.000 0.335 186 F C 0.335 175.956 175.800 -0.297 0.000 1.130 186 F CA -0.252 57.578 58.000 -0.284 0.000 0.948 186 F CB 2.198 40.879 39.000 -0.532 0.000 1.154 186 F HN 0.647 nan 8.300 nan 0.000 0.439 187 Q N 3.200 122.944 119.800 -0.095 0.000 2.331 187 Q HA 0.323 4.661 4.340 -0.003 0.000 0.267 187 Q C -1.707 174.309 176.000 0.028 0.000 1.006 187 Q CA -0.734 54.903 55.803 -0.277 0.000 0.818 187 Q CB 2.069 30.393 28.738 -0.690 0.000 1.276 187 Q HN 0.810 nan 8.270 nan 0.000 0.450 188 D N 2.247 122.653 120.400 0.009 0.000 2.198 188 D HA 0.268 4.906 4.640 -0.003 0.000 0.247 188 D C -1.200 174.925 176.300 -0.292 0.000 1.010 188 D CA -0.424 53.362 54.000 -0.356 0.000 0.880 188 D CB 0.699 41.199 40.800 -0.500 0.000 1.209 188 D HN 0.549 nan 8.370 nan 0.000 0.451 189 Y N 1.050 121.339 120.300 -0.018 0.000 2.658 189 Y HA 0.570 5.117 4.550 -0.004 0.000 0.273 189 Y C 0.522 176.403 175.900 -0.032 0.000 0.992 189 Y CA -0.964 57.132 58.100 -0.007 0.000 1.105 189 Y CB 0.476 38.950 38.460 0.023 0.000 1.188 189 Y HN 0.606 nan 8.280 nan 0.000 0.616 190 G N -0.661 108.099 108.800 -0.066 0.000 2.155 190 G HA2 0.123 4.082 3.960 -0.003 0.000 0.135 190 G HA3 0.123 4.082 3.960 -0.003 0.000 0.135 190 G C 0.215 175.045 174.900 -0.117 0.000 1.023 190 G CA -0.301 44.760 45.100 -0.066 0.000 0.688 190 G HN 1.012 nan 8.290 nan 0.000 0.499 191 G N -1.602 107.084 108.800 -0.190 0.000 2.971 191 G HA2 0.600 4.558 3.960 -0.003 0.000 0.235 191 G HA3 0.600 4.558 3.960 -0.003 0.000 0.235 191 G C -0.381 174.394 174.900 -0.209 0.000 1.351 191 G CA -0.143 44.853 45.100 -0.173 0.000 1.039 191 G HN 1.261 nan 8.290 nan 0.000 0.563 192 c N 0.877 119.377 118.600 -0.167 0.000 2.571 192 c HA 0.791 5.359 4.570 -0.003 0.000 0.343 192 c C -0.369 173.651 174.090 -0.117 0.000 1.082 192 c CA -0.684 55.550 56.329 -0.158 0.000 1.339 192 c CB -1.188 41.247 42.510 -0.124 0.000 1.893 192 c HN 0.859 nan 8.230 nan 0.000 0.445 193 M N 3.515 123.023 119.600 -0.152 0.000 2.833 193 M HA 0.660 5.138 4.480 -0.003 0.000 0.270 193 M C -1.571 174.692 176.300 -0.063 0.000 1.209 193 M CA -0.182 55.074 55.300 -0.073 0.000 0.826 193 M CB 1.693 34.272 32.600 -0.035 0.000 1.657 193 M HN 0.429 nan 8.290 nan 0.000 0.492 194 S N 1.323 117.052 115.700 0.048 0.000 2.594 194 S HA 0.638 5.106 4.470 -0.003 0.000 0.296 194 S C -1.660 173.031 174.600 0.152 0.000 1.124 194 S CA -0.673 57.586 58.200 0.099 0.000 1.011 194 S CB 1.705 64.934 63.200 0.048 0.000 1.016 194 S HN 0.772 nan 8.310 nan 0.000 0.485 195 L N 6.731 128.055 121.223 0.167 0.000 2.295 195 L HA 0.533 4.872 4.340 -0.003 0.000 0.288 195 L C 0.418 177.304 176.870 0.027 0.000 1.079 195 L CA 0.249 55.100 54.840 0.017 0.000 0.830 195 L CB 0.039 41.911 42.059 -0.311 0.000 1.200 195 L HN 0.880 nan 8.230 nan 0.000 0.438 196 I N 4.032 124.645 120.570 0.073 0.000 2.703 196 I HA 0.257 4.425 4.170 -0.003 0.000 0.259 196 I C 0.746 176.886 176.117 0.038 0.000 1.151 196 I CA 0.685 62.011 61.300 0.044 0.000 1.470 196 I CB 0.071 38.111 38.000 0.067 0.000 1.112 196 I HN 0.732 nan 8.210 nan 0.000 0.437 197 A N -0.050 122.820 122.820 0.084 0.000 2.594 197 A HA 0.689 5.007 4.320 -0.003 0.000 0.296 197 A C -1.417 176.273 177.584 0.177 0.000 1.061 197 A CA -0.387 51.717 52.037 0.112 0.000 0.689 197 A CB 1.422 20.490 19.000 0.114 0.000 1.280 197 A HN -0.181 nan 8.150 nan 0.000 0.406 198 V N 1.657 121.713 119.914 0.236 0.000 2.525 198 V HA 0.666 4.784 4.120 -0.003 0.000 0.299 198 V C -0.080 176.206 176.094 0.320 0.000 1.034 198 V CA -0.478 62.015 62.300 0.321 0.000 0.863 198 V CB 1.620 33.703 31.823 0.434 0.000 0.999 198 V HN 0.930 nan 8.190 nan 0.000 0.423 199 R N 3.627 124.321 120.500 0.322 0.000 2.439 199 R HA 0.784 5.123 4.340 -0.003 0.000 0.310 199 R C -1.762 174.789 176.300 0.418 0.000 0.955 199 R CA -0.390 55.906 56.100 0.327 0.000 0.853 199 R CB 1.972 32.435 30.300 0.272 0.000 1.171 199 R HN 0.542 nan 8.270 nan 0.000 0.449 200 V N 6.422 126.565 119.914 0.381 0.000 2.417 200 V HA 0.586 4.704 4.120 -0.003 0.000 0.291 200 V C -0.578 175.755 176.094 0.399 0.000 1.024 200 V CA -0.550 61.954 62.300 0.340 0.000 0.861 200 V CB 0.870 32.878 31.823 0.308 0.000 0.985 200 V HN 0.710 nan 8.190 nan 0.000 0.436 201 F N 4.052 124.115 119.950 0.189 0.000 2.715 201 F HA 0.922 5.448 4.527 -0.003 0.000 0.318 201 F C -1.172 174.780 175.800 0.253 0.000 1.141 201 F CA -1.595 56.515 58.000 0.182 0.000 0.950 201 F CB 1.627 40.681 39.000 0.090 0.000 1.374 201 F HN 0.523 nan 8.300 nan 0.000 0.477 202 Y N -0.113 120.302 120.300 0.191 0.000 2.609 202 Y HA 0.809 5.358 4.550 -0.002 0.000 0.342 202 Y C -0.160 175.873 175.900 0.222 0.000 1.058 202 Y CA -1.578 56.590 58.100 0.113 0.000 1.055 202 Y CB 1.212 39.659 38.460 -0.022 0.000 1.292 202 Y HN 1.214 nan 8.280 nan 0.000 0.476 203 R N 0.000 120.628 120.500 0.213 0.000 2.786 203 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 203 R CA 0.000 56.162 56.100 0.103 0.000 0.921 203 R CB 0.000 30.316 30.300 0.026 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535