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 4est_1_E DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.324 62.300 0.041 0.000 1.235 16 V CB 0.000 31.835 31.823 0.021 0.000 1.184 17 V N 3.389 123.331 119.914 0.046 0.000 2.546 17 V HA 0.688 4.807 4.120 -0.001 0.000 0.284 17 V C 1.355 177.476 176.094 0.046 0.000 1.050 17 V CA 1.008 63.334 62.300 0.044 0.000 0.981 17 V CB 1.114 32.961 31.823 0.041 0.000 0.990 17 V HN 1.637 nan 8.190 nan 0.000 0.474 18 G N 3.508 112.335 108.800 0.045 0.000 2.160 18 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.251 18 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.251 18 G C 0.512 175.451 174.900 0.064 0.000 1.008 18 G CA 0.025 45.156 45.100 0.051 0.000 0.724 18 G HN 1.329 nan 8.290 nan 0.000 0.514 19 G N -0.798 108.038 108.800 0.060 0.000 2.616 19 G HA2 0.739 4.698 3.960 -0.001 0.000 0.268 19 G HA3 0.739 4.698 3.960 -0.001 0.000 0.268 19 G C 0.380 175.326 174.900 0.076 0.000 1.213 19 G CA 0.706 45.849 45.100 0.072 0.000 0.926 19 G HN 1.346 nan 8.290 nan 0.000 0.523 20 T N -2.302 112.308 114.554 0.094 0.000 2.924 20 T HA 0.520 4.869 4.350 -0.001 0.000 0.291 20 T C -0.214 174.529 174.700 0.071 0.000 1.045 20 T CA -0.776 61.373 62.100 0.082 0.000 1.015 20 T CB 2.170 71.097 68.868 0.098 0.000 1.103 20 T HN 0.604 nan 8.240 nan 0.000 0.496 21 E N 0.858 121.095 120.200 0.061 0.000 2.417 21 E HA 0.393 4.742 4.350 -0.001 0.000 0.261 21 E C 0.328 176.984 176.600 0.095 0.000 1.000 21 E CA -0.650 55.788 56.400 0.062 0.000 0.919 21 E CB 0.370 30.117 29.700 0.079 0.000 0.955 21 E HN 0.851 nan 8.360 nan 0.000 0.455 22 A N 4.520 127.407 122.820 0.112 0.000 2.425 22 A HA 0.019 4.338 4.320 -0.001 0.000 0.242 22 A C 0.247 177.940 177.584 0.182 0.000 1.077 22 A CA -0.163 51.978 52.037 0.173 0.000 0.781 22 A CB 0.537 19.692 19.000 0.259 0.000 1.020 22 A HN 0.833 nan 8.150 nan 0.000 0.494 23 Q N 0.171 119.992 119.800 0.034 0.000 2.394 23 Q HA 0.141 4.481 4.340 -0.001 0.000 0.248 23 Q C 1.032 177.006 176.000 -0.043 0.000 0.992 23 Q CA -0.292 55.487 55.803 -0.040 0.000 0.888 23 Q CB 0.521 29.179 28.738 -0.132 0.000 1.257 23 Q HN 0.758 nan 8.270 nan 0.000 0.462 24 R N 0.941 121.346 120.500 -0.159 0.000 2.127 24 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 24 R C 0.871 177.212 176.300 0.068 0.000 1.134 24 R CA 1.702 57.724 56.100 -0.131 0.000 0.975 24 R CB 0.021 30.282 30.300 -0.066 0.000 0.865 24 R HN 0.659 nan 8.270 nan 0.000 0.447 25 N N -1.366 117.303 118.700 -0.051 0.000 2.187 25 N HA 0.059 4.798 4.740 -0.001 0.000 0.212 25 N C 0.662 176.024 175.510 -0.247 0.000 1.152 25 N CA -0.039 52.939 53.050 -0.120 0.000 0.872 25 N CB 0.595 38.942 38.487 -0.233 0.000 1.025 25 N HN -0.148 nan 8.380 nan 0.000 0.514 26 S N -0.048 115.432 115.700 -0.365 0.000 2.368 26 S HA -0.010 4.459 4.470 -0.001 0.000 0.224 26 S C -0.210 173.828 174.600 -0.937 0.000 1.029 26 S CA 0.841 58.540 58.200 -0.834 0.000 0.988 26 S CB -0.190 62.331 63.200 -1.131 0.000 0.838 26 S HN 0.603 nan 8.310 nan 0.000 0.462 27 W N 1.464 122.656 121.300 -0.179 0.000 2.148 27 W HA 0.401 5.060 4.660 -0.001 0.000 0.288 27 W C -2.477 174.018 176.519 -0.040 0.000 0.920 27 W CA -1.586 55.638 57.345 -0.203 0.000 1.904 27 W CB 0.511 29.806 29.460 -0.275 0.000 2.083 27 W HN 0.085 nan 8.180 nan 0.000 0.398 28 P HA -0.092 nan 4.420 nan 0.000 0.245 28 P C 1.499 178.899 177.300 0.166 0.000 1.212 28 P CA 1.109 64.290 63.100 0.135 0.000 0.774 28 P CB 0.282 32.013 31.700 0.052 0.000 0.999 29 S N -1.877 113.948 115.700 0.208 0.000 2.558 29 S HA 0.000 4.470 4.470 -0.001 0.000 0.217 29 S C 1.069 175.800 174.600 0.218 0.000 0.975 29 S CA -0.232 58.091 58.200 0.206 0.000 0.912 29 S CB -0.696 62.632 63.200 0.214 0.000 0.776 29 S HN 0.035 nan 8.310 nan 0.000 0.526 30 Q N 1.879 121.830 119.800 0.251 0.000 2.313 30 Q HA 0.481 4.820 4.340 -0.001 0.000 0.266 30 Q C -0.327 175.838 176.000 0.275 0.000 0.989 30 Q CA -0.313 55.631 55.803 0.234 0.000 0.890 30 Q CB 0.374 29.217 28.738 0.174 0.000 1.200 30 Q HN 0.615 nan 8.270 nan 0.000 0.396 31 I N -0.106 120.632 120.570 0.281 0.000 3.133 31 I HA 0.705 4.875 4.170 -0.001 0.000 0.311 31 I C -0.628 175.723 176.117 0.390 0.000 1.072 31 I CA -0.851 60.613 61.300 0.274 0.000 1.015 31 I CB 2.179 40.264 38.000 0.142 0.000 1.233 31 I HN 0.458 nan 8.210 nan 0.000 0.473 32 S N 2.606 118.424 115.700 0.196 0.000 2.449 32 S HA 0.678 5.147 4.470 -0.001 0.000 0.310 32 S C -0.930 173.682 174.600 0.019 0.000 1.096 32 S CA -0.574 57.683 58.200 0.095 0.000 1.095 32 S CB 0.632 63.654 63.200 -0.298 0.000 1.007 32 S HN 0.728 nan 8.310 nan 0.000 0.474 33 L N 5.829 127.042 121.223 -0.017 0.000 2.257 33 L HA 0.523 4.863 4.340 -0.001 0.000 0.290 33 L C -0.447 176.383 176.870 -0.068 0.000 1.044 33 L CA 0.381 55.195 54.840 -0.043 0.000 0.810 33 L CB 0.974 43.014 42.059 -0.033 0.000 1.193 33 L HN 0.745 nan 8.230 nan 0.000 0.425 34 Q N 4.147 123.959 119.800 0.021 0.000 2.345 34 Q HA 0.398 4.737 4.340 -0.001 0.000 0.268 34 Q C -1.161 175.043 176.000 0.341 0.000 1.054 34 Q CA -0.645 55.230 55.803 0.120 0.000 0.835 34 Q CB 2.290 31.079 28.738 0.085 0.000 1.339 34 Q HN 0.722 nan 8.270 nan 0.000 0.447 35 Y N -1.407 119.047 120.300 0.257 0.000 3.246 35 Y HA 0.354 4.903 4.550 -0.002 0.000 0.313 35 Y C 1.663 177.630 175.900 0.112 0.000 1.468 35 Y CA -0.417 57.825 58.100 0.236 0.000 0.824 35 Y CB -0.670 37.840 38.460 0.083 0.000 1.144 35 Y HN 0.526 nan 8.280 nan 0.000 0.790 36 S N 0.307 115.909 115.700 -0.164 0.000 2.574 36 S HA -0.092 4.378 4.470 -0.001 0.000 0.261 36 S C 0.632 175.100 174.600 -0.220 0.000 0.973 36 S CA 0.926 59.021 58.200 -0.174 0.000 0.964 36 S CB -1.082 62.056 63.200 -0.103 0.000 0.744 36 S HN 0.626 nan 8.310 nan 0.000 0.536 37 S N -1.280 114.262 115.700 -0.264 0.000 2.726 37 S HA 0.700 5.169 4.470 -0.001 0.000 0.308 37 S C -1.614 172.751 174.600 -0.391 0.000 1.115 37 S CA -0.842 57.224 58.200 -0.223 0.000 0.965 37 S CB 0.651 63.779 63.200 -0.122 0.000 1.145 37 S HN 0.470 nan 8.310 nan 0.000 0.532 38 W N 1.331 122.541 121.300 -0.150 0.000 2.471 38 W HA 0.695 5.356 4.660 0.001 0.000 0.318 38 W C -0.139 176.243 176.519 -0.229 0.000 1.034 38 W CA -0.586 56.647 57.345 -0.188 0.000 1.224 38 W CB 1.549 30.939 29.460 -0.116 0.000 1.335 38 W HN 0.799 nan 8.180 nan 0.000 0.452 39 A N 2.290 125.002 122.820 -0.181 0.000 2.324 39 A HA 0.455 4.774 4.320 -0.001 0.000 0.330 39 A C -1.122 176.416 177.584 -0.077 0.000 1.165 39 A CA -0.718 51.194 52.037 -0.208 0.000 0.813 39 A CB 0.439 19.158 19.000 -0.468 0.000 1.197 39 A HN 0.740 nan 8.150 nan 0.000 0.484 40 H N 0.732 119.767 119.070 -0.058 0.000 2.803 40 H HA 0.372 4.927 4.556 -0.001 0.000 0.330 40 H C 0.856 176.247 175.328 0.105 0.000 1.057 40 H CA 1.421 57.458 56.048 -0.018 0.000 1.458 40 H CB 1.174 30.873 29.762 -0.105 0.000 1.470 40 H HN 0.561 nan 8.280 nan 0.000 0.560 41 T N 2.904 117.216 114.554 -0.403 0.000 2.964 41 T HA 0.253 4.603 4.350 -0.001 0.000 0.250 41 T C -0.378 174.139 174.700 -0.306 0.000 0.982 41 T CA 0.454 62.466 62.100 -0.146 0.000 0.959 41 T CB 0.144 69.106 68.868 0.157 0.000 1.141 41 T HN 0.618 nan 8.240 nan 0.000 0.494 42 c N -0.113 118.144 118.600 -0.572 0.000 3.321 42 c HA 0.782 5.352 4.570 -0.001 0.000 0.329 42 c C 0.751 174.810 174.090 -0.052 0.000 1.394 42 c CA -1.012 55.201 56.329 -0.194 0.000 1.291 42 c CB 1.222 43.658 42.510 -0.123 0.000 1.606 42 c HN 0.545 nan 8.230 nan 0.000 0.463 43 G N -0.250 108.635 108.800 0.141 0.000 2.557 43 G HA2 0.791 4.751 3.960 -0.001 0.000 0.302 43 G HA3 0.791 4.751 3.960 -0.001 0.000 0.302 43 G C -0.282 174.687 174.900 0.114 0.000 1.311 43 G CA 0.206 45.448 45.100 0.236 0.000 1.030 43 G HN 1.405 nan 8.290 nan 0.000 0.509 44 G N -2.329 106.551 108.800 0.134 0.000 2.559 44 G HA2 0.532 4.491 3.960 -0.001 0.000 0.291 44 G HA3 0.532 4.491 3.960 -0.001 0.000 0.291 44 G C -1.411 173.551 174.900 0.103 0.000 1.424 44 G CA -0.380 44.773 45.100 0.087 0.000 0.786 44 G HN 0.658 nan 8.290 nan 0.000 0.485 45 T N 0.806 115.414 114.554 0.089 0.000 2.809 45 T HA 0.430 4.779 4.350 -0.001 0.000 0.284 45 T C -0.527 174.240 174.700 0.112 0.000 0.992 45 T CA -0.320 61.841 62.100 0.102 0.000 0.957 45 T CB 1.525 70.440 68.868 0.078 0.000 0.942 45 T HN 0.519 nan 8.240 nan 0.000 0.439 46 L N 5.847 127.143 121.223 0.123 0.000 2.369 46 L HA 0.407 4.746 4.340 -0.001 0.000 0.279 46 L C 0.816 177.757 176.870 0.118 0.000 1.108 46 L CA 0.330 55.240 54.840 0.117 0.000 0.852 46 L CB -0.141 41.983 42.059 0.109 0.000 1.169 46 L HN 0.788 nan 8.230 nan 0.000 0.452 47 I N 0.771 121.417 120.570 0.127 0.000 4.323 47 I HA 0.422 4.591 4.170 -0.001 0.000 0.328 47 I C 0.479 176.665 176.117 0.115 0.000 1.310 47 I CA -0.216 61.149 61.300 0.108 0.000 1.186 47 I CB 0.060 38.114 38.000 0.090 0.000 1.130 47 I HN 0.377 nan 8.210 nan 0.000 0.411 48 R N 1.032 121.633 120.500 0.168 0.000 2.869 48 R HA 0.421 4.760 4.340 -0.001 0.000 0.263 48 R C 0.259 176.640 176.300 0.134 0.000 1.066 48 R CA -0.622 55.579 56.100 0.169 0.000 0.960 48 R CB 0.636 31.108 30.300 0.288 0.000 1.221 48 R HN 0.069 nan 8.270 nan 0.000 0.474 49 Q N 0.491 120.350 119.800 0.100 0.000 2.291 49 Q HA -0.132 4.207 4.340 -0.001 0.000 0.206 49 Q C 0.654 176.667 176.000 0.021 0.000 0.976 49 Q CA 1.882 57.718 55.803 0.055 0.000 0.875 49 Q CB -0.000 28.762 28.738 0.039 0.000 0.927 49 Q HN 0.602 nan 8.270 nan 0.000 0.450 50 N N -2.330 116.377 118.700 0.013 0.000 2.197 50 N HA 0.113 4.852 4.740 -0.001 0.000 0.228 50 N C -1.015 174.315 175.510 -0.300 0.000 1.212 50 N CA -0.424 52.537 53.050 -0.147 0.000 0.883 50 N CB 0.535 38.893 38.487 -0.215 0.000 1.107 50 N HN 0.009 nan 8.380 nan 0.000 0.519 51 W N 0.870 122.168 121.300 -0.004 0.000 3.097 51 W HA 0.565 5.225 4.660 -0.001 0.000 0.335 51 W C -1.145 175.377 176.519 0.005 0.000 1.114 51 W CA -0.749 56.591 57.345 -0.007 0.000 1.231 51 W CB 1.789 31.235 29.460 -0.022 0.000 1.388 51 W HN -0.318 nan 8.180 nan 0.000 0.485 52 V N 4.850 124.910 119.914 0.244 0.000 2.555 52 V HA 0.479 4.598 4.120 -0.001 0.000 0.302 52 V C -0.180 176.016 176.094 0.170 0.000 1.038 52 V CA -1.110 61.286 62.300 0.160 0.000 0.887 52 V CB 1.828 33.707 31.823 0.092 0.000 0.991 52 V HN 0.598 nan 8.190 nan 0.000 0.434 53 M N 4.597 124.273 119.600 0.126 0.000 2.180 53 M HA 0.610 5.089 4.480 -0.001 0.000 0.350 53 M C -0.432 175.904 176.300 0.060 0.000 1.125 53 M CA 0.368 55.730 55.300 0.104 0.000 1.031 53 M CB 1.538 34.194 32.600 0.092 0.000 1.623 53 M HN 0.781 nan 8.290 nan 0.000 0.451 54 T N 2.656 117.225 114.554 0.025 0.000 2.669 54 T HA 0.833 5.183 4.350 -0.001 0.000 0.283 54 T C -1.380 173.249 174.700 -0.117 0.000 1.019 54 T CA -0.456 61.621 62.100 -0.038 0.000 1.039 54 T CB 1.492 70.335 68.868 -0.042 0.000 1.374 54 T HN 0.821 nan 8.240 nan 0.000 0.523 55 A N 0.501 123.186 122.820 -0.224 0.000 2.310 55 A HA 0.718 5.037 4.320 -0.001 0.000 0.299 55 A C 1.519 178.818 177.584 -0.475 0.000 1.147 55 A CA 0.240 52.054 52.037 -0.371 0.000 0.818 55 A CB 0.245 18.962 19.000 -0.472 0.000 1.096 55 A HN 1.147 nan 8.150 nan 0.000 0.495 56 A N 1.466 123.902 122.820 -0.641 0.000 1.873 56 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 56 A C 1.862 179.038 177.584 -0.679 0.000 1.193 56 A CA 2.096 53.635 52.037 -0.829 0.000 0.629 56 A CB -1.285 16.716 19.000 -1.666 0.000 0.826 56 A HN 1.154 nan 8.150 nan 0.000 0.447 57 H N -1.669 117.003 119.070 -0.664 0.000 2.518 57 H HA -0.092 4.463 4.556 -0.001 0.000 0.289 57 H C 1.789 177.092 175.328 -0.041 0.000 1.051 57 H CA 1.411 57.386 56.048 -0.122 0.000 1.280 57 H CB -0.831 28.999 29.762 0.113 0.000 1.380 57 H HN 0.434 nan 8.280 nan 0.000 0.566 58 c N 1.557 119.896 118.600 -0.434 0.000 2.500 58 c HA 0.060 4.629 4.570 -0.001 0.000 0.273 58 c C 2.131 176.154 174.090 -0.112 0.000 1.428 58 c CA 0.596 56.771 56.329 -0.256 0.000 1.766 58 c CB -0.662 41.672 42.510 -0.294 0.000 1.817 58 c HN 0.667 nan 8.230 nan 0.000 0.543 59 V N -3.408 116.452 119.914 -0.090 0.000 2.909 59 V HA 0.334 4.454 4.120 -0.001 0.000 0.362 59 V C 0.543 176.660 176.094 0.038 0.000 1.356 59 V CA 0.268 62.555 62.300 -0.021 0.000 1.195 59 V CB -0.530 31.283 31.823 -0.016 0.000 1.256 59 V HN 0.148 nan 8.190 nan 0.000 0.567 60 D N 1.063 121.514 120.400 0.086 0.000 2.224 60 D HA 0.026 4.666 4.640 -0.001 0.000 0.205 60 D C 0.979 177.326 176.300 0.078 0.000 0.965 60 D CA 0.658 54.749 54.000 0.150 0.000 0.852 60 D CB 0.257 41.199 40.800 0.237 0.000 0.947 60 D HN 0.360 nan 8.370 nan 0.000 0.494 61 R N 1.378 121.893 120.500 0.025 0.000 2.441 61 R HA 0.165 4.505 4.340 -0.001 0.000 0.284 61 R C 0.332 176.630 176.300 -0.002 0.000 1.070 61 R CA -0.046 56.046 56.100 -0.013 0.000 1.047 61 R CB 0.261 30.509 30.300 -0.088 0.000 1.016 61 R HN 0.148 nan 8.270 nan 0.000 0.477 62 E N 3.477 123.679 120.200 0.003 0.000 2.148 62 E HA 0.100 4.449 4.350 -0.001 0.000 0.308 62 E C -0.010 176.597 176.600 0.011 0.000 1.278 62 E CA 0.010 56.419 56.400 0.015 0.000 1.368 62 E CB -0.007 29.704 29.700 0.019 0.000 1.229 62 E HN 0.238 nan 8.360 nan 0.000 0.494 63 L N 0.153 121.383 121.223 0.012 0.000 2.416 63 L HA 0.366 4.705 4.340 -0.001 0.000 0.263 63 L C 0.892 177.811 176.870 0.082 0.000 1.065 63 L CA -0.716 54.147 54.840 0.037 0.000 0.798 63 L CB 1.105 43.176 42.059 0.020 0.000 1.267 63 L HN 0.103 nan 8.230 nan 0.000 0.467 64 T N -0.028 114.593 114.554 0.111 0.000 2.862 64 T HA 0.686 5.035 4.350 -0.001 0.000 0.276 64 T C -0.483 174.393 174.700 0.292 0.000 0.974 64 T CA -0.584 61.605 62.100 0.149 0.000 0.966 64 T CB 1.367 70.289 68.868 0.091 0.000 1.072 64 T HN 0.708 nan 8.240 nan 0.000 0.538 65 R N -1.648 118.901 120.500 0.082 0.000 2.753 65 R HA 0.635 4.975 4.340 -0.001 0.000 0.272 65 R C -2.449 173.771 176.300 -0.133 0.000 1.034 65 R CA -0.925 55.070 56.100 -0.175 0.000 0.869 65 R CB 0.563 30.463 30.300 -0.667 0.000 1.264 65 R HN 0.381 nan 8.270 nan 0.000 0.481 66 V N 1.902 121.740 119.914 -0.126 0.000 2.495 66 V HA 0.522 4.641 4.120 -0.001 0.000 0.298 66 V C -0.662 175.357 176.094 -0.126 0.000 1.031 66 V CA -0.698 61.551 62.300 -0.085 0.000 0.871 66 V CB 2.001 33.797 31.823 -0.046 0.000 0.988 66 V HN 0.555 nan 8.190 nan 0.000 0.432 67 V N 5.960 125.794 119.914 -0.133 0.000 2.384 67 V HA 0.545 4.665 4.120 -0.001 0.000 0.287 67 V C -0.026 175.994 176.094 -0.123 0.000 1.020 67 V CA -0.623 61.539 62.300 -0.230 0.000 0.850 67 V CB 1.568 33.203 31.823 -0.314 0.000 0.987 67 V HN 0.719 nan 8.190 nan 0.000 0.436 68 V N 1.681 121.518 119.914 -0.128 0.000 2.975 68 V HA 0.994 5.113 4.120 -0.001 0.000 0.318 68 V C 1.015 177.088 176.094 -0.035 0.000 1.077 68 V CA 0.104 62.392 62.300 -0.019 0.000 1.000 68 V CB 1.126 32.951 31.823 0.004 0.000 1.066 68 V HN 1.552 nan 8.190 nan 0.000 0.452 69 G N 1.215 110.058 108.800 0.072 0.000 2.179 69 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.257 69 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.257 69 G C -0.035 174.905 174.900 0.068 0.000 1.010 69 G CA 0.682 45.834 45.100 0.086 0.000 0.736 69 G HN 1.455 nan 8.290 nan 0.000 0.513 70 E N -0.840 119.454 120.200 0.157 0.000 2.227 70 E HA 0.650 4.999 4.350 -0.001 0.000 0.282 70 E C 0.771 177.649 176.600 0.462 0.000 1.015 70 E CA -0.624 55.888 56.400 0.186 0.000 0.823 70 E CB 0.788 30.523 29.700 0.059 0.000 1.081 70 E HN 0.421 nan 8.360 nan 0.000 0.396 71 H N 2.975 122.215 119.070 0.284 0.000 2.179 71 H HA 0.344 4.900 4.556 -0.001 0.000 0.246 71 H C -0.340 175.239 175.328 0.419 0.000 0.904 71 H CA 0.072 56.323 56.048 0.337 0.000 1.113 71 H CB 0.484 30.338 29.762 0.153 0.000 1.396 71 H HN 0.418 nan 8.280 nan 0.000 0.484 72 N N 1.296 120.129 118.700 0.220 0.000 2.425 72 N HA 0.084 4.823 4.740 -0.001 0.000 0.268 72 N C 0.762 176.285 175.510 0.022 0.000 0.991 72 N CA -0.037 53.092 53.050 0.132 0.000 0.931 72 N CB 1.255 39.825 38.487 0.139 0.000 1.130 72 N HN 0.382 nan 8.380 nan 0.000 0.493 73 L N 3.221 124.390 121.223 -0.091 0.000 2.131 73 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 73 L C 0.819 177.643 176.870 -0.076 0.000 1.092 73 L CA 1.337 56.047 54.840 -0.217 0.000 0.759 73 L CB -0.133 41.735 42.059 -0.319 0.000 0.903 73 L HN 0.562 nan 8.230 nan 0.000 0.435 74 N N -1.665 117.022 118.700 -0.021 0.000 2.203 74 N HA 0.114 4.854 4.740 -0.001 0.000 0.207 74 N C -0.301 175.222 175.510 0.022 0.000 1.130 74 N CA -0.111 52.941 53.050 0.003 0.000 0.861 74 N CB 0.642 39.134 38.487 0.008 0.000 1.005 74 N HN 0.316 nan 8.380 nan 0.000 0.507 75 Q N 0.043 119.863 119.800 0.033 0.000 2.484 75 Q HA 0.274 4.614 4.340 -0.001 0.000 0.285 75 Q C -1.218 174.809 176.000 0.046 0.000 1.097 75 Q CA -1.022 54.806 55.803 0.040 0.000 0.802 75 Q CB 1.672 30.440 28.738 0.051 0.000 1.444 75 Q HN 0.040 nan 8.270 nan 0.000 0.429 76 N N 0.312 119.037 118.700 0.041 0.000 2.442 76 N HA 0.041 4.781 4.740 -0.001 0.000 0.265 76 N C -0.350 175.174 175.510 0.023 0.000 1.138 76 N CA 0.504 53.578 53.050 0.041 0.000 0.956 76 N CB 0.448 38.954 38.487 0.033 0.000 1.067 76 N HN 0.516 nan 8.380 nan 0.000 0.474 77 N N 2.338 121.044 118.700 0.010 0.000 2.392 77 N HA 0.160 4.900 4.740 -0.001 0.000 0.177 77 N C 0.842 176.301 175.510 -0.085 0.000 1.066 77 N CA 0.388 53.424 53.050 -0.024 0.000 0.895 77 N CB 0.394 38.876 38.487 -0.009 0.000 0.988 77 N HN 0.758 nan 8.380 nan 0.000 0.457 78 G N 0.296 109.058 108.800 -0.065 0.000 2.176 78 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.253 78 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.253 78 G C 0.962 175.779 174.900 -0.138 0.000 0.979 78 G CA 1.063 46.116 45.100 -0.078 0.000 0.641 78 G HN 0.471 nan 8.290 nan 0.000 0.530 79 T N -2.109 112.327 114.554 -0.198 0.000 3.004 79 T HA 0.459 4.809 4.350 -0.001 0.000 0.266 79 T C 0.532 175.128 174.700 -0.173 0.000 0.986 79 T CA 0.708 62.643 62.100 -0.274 0.000 0.902 79 T CB 0.770 69.244 68.868 -0.657 0.000 1.118 79 T HN 0.323 nan 8.240 nan 0.000 0.522 80 E N 2.163 122.259 120.200 -0.174 0.000 2.398 80 E HA 0.384 4.733 4.350 -0.001 0.000 0.263 80 E C -0.335 176.091 176.600 -0.289 0.000 1.046 80 E CA 0.274 56.489 56.400 -0.308 0.000 0.908 80 E CB 0.380 29.761 29.700 -0.532 0.000 0.963 80 E HN 0.513 nan 8.360 nan 0.000 0.431 81 Q N 1.624 121.224 119.800 -0.334 0.000 2.321 81 Q HA 0.381 4.721 4.340 -0.001 0.000 0.270 81 Q C -1.328 174.481 176.000 -0.319 0.000 1.032 81 Q CA -0.598 55.066 55.803 -0.231 0.000 0.784 81 Q CB 1.495 30.178 28.738 -0.093 0.000 1.264 81 Q HN 0.501 nan 8.270 nan 0.000 0.448 82 Y N 1.060 121.297 120.300 -0.105 0.000 2.334 82 Y HA 0.522 5.072 4.550 -0.001 0.000 0.336 82 Y C -0.371 175.432 175.900 -0.163 0.000 0.960 82 Y CA -0.844 57.153 58.100 -0.172 0.000 1.164 82 Y CB 1.376 39.707 38.460 -0.216 0.000 1.155 82 Y HN 0.285 nan 8.280 nan 0.000 0.478 83 V N 2.638 122.524 119.914 -0.048 0.000 2.638 83 V HA 0.638 4.758 4.120 -0.001 0.000 0.306 83 V C 0.407 176.450 176.094 -0.086 0.000 1.052 83 V CA -1.151 61.113 62.300 -0.060 0.000 0.885 83 V CB 1.782 33.569 31.823 -0.059 0.000 0.999 83 V HN 0.924 nan 8.190 nan 0.000 0.424 84 G N 2.470 111.230 108.800 -0.066 0.000 2.569 84 G HA2 0.462 4.421 3.960 -0.001 0.000 0.249 84 G HA3 0.462 4.421 3.960 -0.001 0.000 0.249 84 G C -0.518 174.355 174.900 -0.044 0.000 1.216 84 G CA -0.265 44.810 45.100 -0.040 0.000 0.845 84 G HN 0.599 nan 8.290 nan 0.000 0.568 85 V N 1.502 121.404 119.914 -0.020 0.000 2.370 85 V HA 0.212 4.332 4.120 -0.001 0.000 0.279 85 V C 1.009 177.083 176.094 -0.033 0.000 1.029 85 V CA -0.291 61.987 62.300 -0.036 0.000 0.870 85 V CB 1.358 33.178 31.823 -0.004 0.000 0.984 85 V HN 0.981 nan 8.190 nan 0.000 0.451 86 Q N 4.068 123.821 119.800 -0.078 0.000 2.373 86 Q HA 0.223 4.562 4.340 -0.001 0.000 0.210 86 Q C 0.507 176.468 176.000 -0.066 0.000 0.913 86 Q CA 0.669 56.427 55.803 -0.074 0.000 0.911 86 Q CB 0.644 29.317 28.738 -0.109 0.000 1.040 86 Q HN 0.655 nan 8.270 nan 0.000 0.521 87 K N 0.500 120.850 120.400 -0.083 0.000 2.543 87 K HA 0.426 4.745 4.320 -0.001 0.000 0.255 87 K C -1.778 174.829 176.600 0.012 0.000 0.934 87 K CA -0.437 55.829 56.287 -0.034 0.000 0.810 87 K CB 1.683 34.151 32.500 -0.053 0.000 1.315 87 K HN 0.048 nan 8.250 nan 0.000 0.433 88 I N 3.766 124.372 120.570 0.060 0.000 2.406 88 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 88 I C -0.705 175.494 176.117 0.136 0.000 0.999 88 I CA -1.095 60.262 61.300 0.096 0.000 1.124 88 I CB 1.987 40.031 38.000 0.075 0.000 1.289 88 I HN 0.170 nan 8.210 nan 0.000 0.441 89 V N 7.309 127.340 119.914 0.195 0.000 2.326 89 V HA 0.353 4.473 4.120 -0.001 0.000 0.281 89 V C 0.126 176.398 176.094 0.298 0.000 1.015 89 V CA -0.661 61.774 62.300 0.225 0.000 0.823 89 V CB 1.470 33.420 31.823 0.211 0.000 1.009 89 V HN 0.390 nan 8.190 nan 0.000 0.436 90 V N 3.421 123.478 119.914 0.240 0.000 2.743 90 V HA 0.318 4.437 4.120 -0.001 0.000 0.301 90 V C 0.514 176.734 176.094 0.210 0.000 1.057 90 V CA -0.764 61.651 62.300 0.192 0.000 1.006 90 V CB 1.516 33.432 31.823 0.156 0.000 1.024 90 V HN 0.822 nan 8.190 nan 0.000 0.473 91 H N 5.970 124.979 119.070 -0.102 0.000 3.004 91 H HA 0.057 4.612 4.556 -0.001 0.000 0.316 91 H C -1.620 173.661 175.328 -0.078 0.000 1.014 91 H CA -1.280 54.528 56.048 -0.399 0.000 1.454 91 H CB 1.615 30.993 29.762 -0.639 0.000 1.472 91 H HN 0.366 nan 8.280 nan 0.000 0.571 92 P HA -0.170 nan 4.420 nan 0.000 0.220 92 P C 0.648 177.995 177.300 0.078 0.000 1.144 92 P CA 1.198 64.254 63.100 -0.074 0.000 0.800 92 P CB 0.005 31.577 31.700 -0.212 0.000 0.772 93 Y N -2.451 117.907 120.300 0.097 0.000 2.511 93 Y HA 0.066 4.616 4.550 -0.001 0.000 0.279 93 Y C 1.322 177.176 175.900 -0.077 0.000 1.157 93 Y CA -1.351 56.594 58.100 -0.260 0.000 1.300 93 Y CB -1.012 36.755 38.460 -1.154 0.000 1.052 93 Y HN 0.091 nan 8.280 nan 0.000 0.529 94 W N 3.004 124.373 121.300 0.114 0.000 2.295 94 W HA 0.051 4.710 4.660 -0.001 0.000 0.335 94 W C -0.467 176.098 176.519 0.077 0.000 1.351 94 W CA 0.273 57.687 57.345 0.115 0.000 1.273 94 W CB 0.524 30.041 29.460 0.095 0.000 1.214 94 W HN 0.025 nan 8.180 nan 0.000 0.563 95 N N 4.155 122.375 118.700 -0.801 0.000 2.491 95 N HA 0.123 4.862 4.740 -0.001 0.000 0.274 95 N C 0.766 175.471 175.510 -1.342 0.000 1.023 95 N CA -0.186 52.350 53.050 -0.857 0.000 0.902 95 N CB 1.419 39.661 38.487 -0.409 0.000 1.267 95 N HN 0.408 nan 8.380 nan 0.000 0.503 96 T N 1.125 115.062 114.554 -1.030 0.000 2.649 96 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 96 T C 0.538 175.015 174.700 -0.372 0.000 1.036 96 T CA 1.577 63.374 62.100 -0.505 0.000 1.157 96 T CB -0.074 68.697 68.868 -0.161 0.000 0.861 96 T HN 0.522 nan 8.240 nan 0.000 0.445 97 D N 0.658 120.861 120.400 -0.328 0.000 2.363 97 D HA 0.144 4.783 4.640 -0.001 0.000 0.220 97 D C 0.758 176.915 176.300 -0.239 0.000 0.994 97 D CA 0.517 54.385 54.000 -0.220 0.000 0.890 97 D CB 0.077 40.778 40.800 -0.165 0.000 0.906 97 D HN 0.395 nan 8.370 nan 0.000 0.530 98 D N -2.154 118.041 120.400 -0.342 0.000 2.958 98 D HA 0.554 5.193 4.640 -0.001 0.000 0.306 98 D C 0.290 176.420 176.300 -0.284 0.000 1.226 98 D CA 0.305 54.145 54.000 -0.268 0.000 1.032 98 D CB 1.224 41.900 40.800 -0.207 0.000 1.400 98 D HN -0.139 nan 8.370 nan 0.000 0.587 99 A N -1.440 121.364 122.820 -0.026 0.000 3.608 99 A HA 0.250 4.570 4.320 -0.001 0.000 0.223 99 A C 1.455 179.056 177.584 0.028 0.000 0.836 99 A CA 1.355 53.406 52.037 0.023 0.000 1.868 99 A CB -2.215 16.809 19.000 0.041 0.000 0.811 99 A HN 1.961 nan 8.150 nan 0.000 0.690 100 G N -2.515 106.332 108.800 0.078 0.000 2.451 100 G HA2 0.252 4.211 3.960 -0.001 0.000 0.208 100 G HA3 0.252 4.211 3.960 -0.001 0.000 0.208 100 G C 0.362 175.348 174.900 0.143 0.000 1.248 100 G CA 0.578 45.677 45.100 -0.002 0.000 0.989 100 G HN 1.917 nan 8.290 nan 0.000 0.559 101 Y N -0.895 119.449 120.300 0.073 0.000 3.825 101 Y HA -0.150 4.399 4.550 -0.001 0.000 0.221 101 Y C 0.876 176.687 175.900 -0.148 0.000 1.195 101 Y CA 1.077 59.071 58.100 -0.176 0.000 1.699 101 Y CB -1.685 36.714 38.460 -0.102 0.000 1.531 101 Y HN 0.736 nan 8.280 nan 0.000 0.640 102 D N 1.597 121.941 120.400 -0.094 0.000 2.551 102 D HA 0.465 5.105 4.640 -0.001 0.000 0.223 102 D C -0.068 175.966 176.300 -0.443 0.000 1.144 102 D CA 0.378 54.141 54.000 -0.395 0.000 1.025 102 D CB -0.332 40.366 40.800 -0.169 0.000 1.085 102 D HN 0.465 nan 8.370 nan 0.000 0.506 103 I N 0.767 121.047 120.570 -0.484 0.000 2.841 103 I HA 0.657 4.826 4.170 -0.001 0.000 0.298 103 I C -1.903 174.084 176.117 -0.216 0.000 1.304 103 I CA -0.605 60.486 61.300 -0.350 0.000 1.019 103 I CB 1.776 39.495 38.000 -0.470 0.000 1.282 103 I HN 0.223 nan 8.210 nan 0.000 0.432 104 A N 6.953 129.761 122.820 -0.021 0.000 2.574 104 A HA 0.780 5.099 4.320 -0.001 0.000 0.297 104 A C -2.058 175.659 177.584 0.221 0.000 1.062 104 A CA -0.534 51.589 52.037 0.143 0.000 0.686 104 A CB 1.616 20.620 19.000 0.006 0.000 1.285 104 A HN 0.600 nan 8.150 nan 0.000 0.403 105 L N 1.796 123.196 121.223 0.295 0.000 2.317 105 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 105 L C -0.875 176.191 176.870 0.326 0.000 1.024 105 L CA -0.508 54.499 54.840 0.280 0.000 0.810 105 L CB 1.474 43.617 42.059 0.140 0.000 1.240 105 L HN 0.572 nan 8.230 nan 0.000 0.427 106 L N 3.703 125.109 121.223 0.305 0.000 2.349 106 L HA 0.534 4.873 4.340 -0.001 0.000 0.278 106 L C -0.173 176.692 176.870 -0.008 0.000 0.996 106 L CA -0.534 54.386 54.840 0.134 0.000 0.825 106 L CB 1.971 44.068 42.059 0.063 0.000 1.243 106 L HN 0.605 nan 8.230 nan 0.000 0.412 107 R N 3.780 124.071 120.500 -0.348 0.000 2.234 107 R HA 0.518 4.857 4.340 -0.001 0.000 0.324 107 R C -0.843 175.193 176.300 -0.440 0.000 1.054 107 R CA -0.525 55.054 56.100 -0.868 0.000 0.912 107 R CB 0.726 30.347 30.300 -1.132 0.000 1.030 107 R HN 0.586 nan 8.270 nan 0.000 0.455 108 L N 3.711 124.700 121.223 -0.391 0.000 2.375 108 L HA 0.260 4.600 4.340 -0.001 0.000 0.271 108 L C 1.494 178.248 176.870 -0.194 0.000 1.107 108 L CA -0.366 54.342 54.840 -0.218 0.000 0.806 108 L CB 1.422 43.385 42.059 -0.160 0.000 1.146 108 L HN 0.794 nan 8.230 nan 0.000 0.447 109 A N 2.482 125.228 122.820 -0.123 0.000 2.019 109 A HA -0.054 4.265 4.320 -0.001 0.000 0.219 109 A C 0.834 178.367 177.584 -0.085 0.000 1.164 109 A CA 1.166 53.147 52.037 -0.094 0.000 0.644 109 A CB -0.088 18.878 19.000 -0.056 0.000 0.805 109 A HN 0.828 nan 8.150 nan 0.000 0.449 110 Q N -1.180 118.570 119.800 -0.082 0.000 2.451 110 Q HA 0.503 4.842 4.340 -0.001 0.000 0.281 110 Q C -1.130 174.829 176.000 -0.069 0.000 1.099 110 Q CA -0.672 55.095 55.803 -0.061 0.000 0.806 110 Q CB 2.040 30.754 28.738 -0.040 0.000 1.419 110 Q HN 0.193 nan 8.270 nan 0.000 0.427 111 S N 0.964 116.634 115.700 -0.049 0.000 2.545 111 S HA 0.315 4.784 4.470 -0.001 0.000 0.275 111 S C 0.048 174.636 174.600 -0.020 0.000 1.299 111 S CA -0.704 57.476 58.200 -0.033 0.000 1.048 111 S CB 0.738 63.929 63.200 -0.016 0.000 0.938 111 S HN 0.420 nan 8.310 nan 0.000 0.496 112 V N 2.164 122.071 119.914 -0.011 0.000 3.036 112 V HA 0.582 4.701 4.120 -0.001 0.000 0.308 112 V C 0.260 176.359 176.094 0.010 0.000 1.070 112 V CA -0.552 61.746 62.300 -0.003 0.000 1.056 112 V CB 0.870 32.692 31.823 -0.001 0.000 1.084 112 V HN 0.704 nan 8.190 nan 0.000 0.471 113 T N 4.656 119.219 114.554 0.014 0.000 2.806 113 T HA 0.557 4.906 4.350 -0.001 0.000 0.290 113 T C -0.089 174.629 174.700 0.031 0.000 0.966 113 T CA -0.234 61.879 62.100 0.021 0.000 1.060 113 T CB 0.687 69.568 68.868 0.022 0.000 0.927 113 T HN 0.603 nan 8.240 nan 0.000 0.485 114 L N 4.511 125.752 121.223 0.031 0.000 2.312 114 L HA 0.530 4.870 4.340 -0.001 0.000 0.281 114 L C 0.501 177.389 176.870 0.030 0.000 1.070 114 L CA -0.623 54.237 54.840 0.034 0.000 0.805 114 L CB 0.593 42.669 42.059 0.028 0.000 1.174 114 L HN 0.804 nan 8.230 nan 0.000 0.434 115 N N -0.727 117.992 118.700 0.031 0.000 3.588 115 N HA 0.088 4.828 4.740 -0.001 0.000 0.340 115 N C 0.174 175.646 175.510 -0.064 0.000 1.609 115 N CA -0.149 52.907 53.050 0.009 0.000 0.811 115 N CB 0.363 38.892 38.487 0.069 0.000 2.184 115 N HN 0.283 nan 8.380 nan 0.000 0.577 116 S N -2.025 113.554 115.700 -0.203 0.000 2.562 116 S HA 0.069 4.538 4.470 -0.001 0.000 0.221 116 S C 0.230 174.542 174.600 -0.480 0.000 0.975 116 S CA 0.287 58.254 58.200 -0.388 0.000 0.918 116 S CB -0.670 62.222 63.200 -0.513 0.000 0.772 116 S HN 0.512 nan 8.310 nan 0.000 0.531 117 Y N 0.620 120.915 120.300 -0.008 0.000 2.481 117 Y HA 0.481 5.031 4.550 -0.001 0.000 0.258 117 Y C 0.334 176.250 175.900 0.027 0.000 1.103 117 Y CA -0.435 57.668 58.100 0.007 0.000 1.287 117 Y CB 0.686 39.150 38.460 0.008 0.000 1.108 117 Y HN 0.137 nan 8.280 nan 0.000 0.529 118 V N 2.195 122.192 119.914 0.137 0.000 2.385 118 V HA 0.375 4.495 4.120 -0.001 0.000 0.277 118 V C -0.593 175.541 176.094 0.067 0.000 1.012 118 V CA -0.742 61.621 62.300 0.105 0.000 0.832 118 V CB 0.932 32.812 31.823 0.094 0.000 1.028 118 V HN 0.013 nan 8.190 nan 0.000 0.436 119 Q N 2.872 122.715 119.800 0.071 0.000 2.552 119 Q HA 0.686 5.026 4.340 -0.001 0.000 0.289 119 Q C -0.791 175.259 176.000 0.084 0.000 1.097 119 Q CA -0.828 55.012 55.803 0.061 0.000 0.812 119 Q CB 3.183 31.948 28.738 0.044 0.000 1.460 119 Q HN 0.567 nan 8.270 nan 0.000 0.452 120 L N 0.168 121.438 121.223 0.078 0.000 2.375 120 L HA 0.557 4.897 4.340 -0.001 0.000 0.271 120 L C 0.910 177.847 176.870 0.112 0.000 1.107 120 L CA -0.845 54.050 54.840 0.092 0.000 0.806 120 L CB 0.608 42.714 42.059 0.078 0.000 1.146 120 L HN 0.607 nan 8.230 nan 0.000 0.447 121 G N 1.149 110.025 108.800 0.127 0.000 2.432 121 G HA2 0.422 4.381 3.960 -0.001 0.000 0.257 121 G HA3 0.422 4.381 3.960 -0.001 0.000 0.257 121 G C -0.406 174.566 174.900 0.119 0.000 1.238 121 G CA -0.383 44.808 45.100 0.152 0.000 0.838 121 G HN 0.314 nan 8.290 nan 0.000 0.547 122 V N 3.437 123.432 119.914 0.135 0.000 2.432 122 V HA 0.245 4.365 4.120 -0.001 0.000 0.271 122 V C 0.511 176.652 176.094 0.079 0.000 1.046 122 V CA -0.312 62.049 62.300 0.102 0.000 0.945 122 V CB 0.842 32.736 31.823 0.117 0.000 0.992 122 V HN 0.476 nan 8.190 nan 0.000 0.471 123 L N 7.308 128.551 121.223 0.033 0.000 2.343 123 L HA 0.495 4.835 4.340 -0.001 0.000 0.275 123 L C -1.847 174.989 176.870 -0.057 0.000 1.056 123 L CA -1.838 52.994 54.840 -0.014 0.000 0.804 123 L CB 1.454 43.508 42.059 -0.009 0.000 1.203 123 L HN 0.453 nan 8.230 nan 0.000 0.440 124 P HA 0.003 nan 4.420 nan 0.000 0.269 124 P C -0.581 176.656 177.300 -0.104 0.000 1.217 124 P CA -0.357 62.606 63.100 -0.229 0.000 0.783 124 P CB 0.482 31.847 31.700 -0.560 0.000 0.898 125 R N 1.198 121.662 120.500 -0.059 0.000 2.590 125 R HA 0.323 4.663 4.340 -0.001 0.000 0.274 125 R C 0.012 176.288 176.300 -0.041 0.000 1.061 125 R CA -0.361 55.719 56.100 -0.033 0.000 1.081 125 R CB 0.043 30.337 30.300 -0.011 0.000 0.984 125 R HN 0.605 nan 8.270 nan 0.000 0.448 126 A N 2.696 125.499 122.820 -0.028 0.000 2.567 126 A HA 0.297 4.617 4.320 -0.001 0.000 0.240 126 A C 1.281 178.848 177.584 -0.030 0.000 1.053 126 A CA 0.832 52.852 52.037 -0.028 0.000 0.755 126 A CB -0.348 18.642 19.000 -0.018 0.000 0.978 126 A HN 1.141 nan 8.150 nan 0.000 0.507 127 G N 1.973 110.749 108.800 -0.040 0.000 2.195 127 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.246 127 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.246 127 G C 0.476 175.364 174.900 -0.021 0.000 0.984 127 G CA 0.397 45.474 45.100 -0.038 0.000 0.633 127 G HN 1.250 nan 8.290 nan 0.000 0.525 128 T N 2.662 117.211 114.554 -0.008 0.000 2.829 128 T HA 0.453 4.802 4.350 -0.001 0.000 0.293 128 T C 0.562 175.298 174.700 0.060 0.000 0.970 128 T CA 0.464 62.585 62.100 0.035 0.000 1.168 128 T CB 0.732 69.639 68.868 0.065 0.000 0.911 128 T HN 0.278 nan 8.240 nan 0.000 0.535 129 I N 4.266 124.865 120.570 0.048 0.000 2.474 129 I HA 0.396 4.566 4.170 -0.001 0.000 0.294 129 I C 0.270 176.407 176.117 0.034 0.000 1.005 129 I CA -0.803 60.521 61.300 0.040 0.000 1.113 129 I CB 1.607 39.611 38.000 0.006 0.000 1.289 129 I HN 0.458 nan 8.210 nan 0.000 0.436 130 L N 3.845 125.073 121.223 0.008 0.000 2.421 130 L HA 0.612 4.951 4.340 -0.001 0.000 0.263 130 L C 0.779 177.630 176.870 -0.032 0.000 1.122 130 L CA -0.557 54.256 54.840 -0.045 0.000 0.804 130 L CB 1.103 43.083 42.059 -0.132 0.000 1.150 130 L HN 0.697 nan 8.230 nan 0.000 0.457 131 A N 1.329 124.126 122.820 -0.037 0.000 2.287 131 A HA 0.242 4.561 4.320 -0.001 0.000 0.273 131 A C -0.169 177.395 177.584 -0.035 0.000 1.091 131 A CA -0.396 51.626 52.037 -0.026 0.000 0.817 131 A CB 0.171 19.158 19.000 -0.022 0.000 1.069 131 A HN 0.785 nan 8.150 nan 0.000 0.492 132 N N 0.071 118.755 118.700 -0.027 0.000 2.492 132 N HA 0.090 4.829 4.740 -0.001 0.000 0.260 132 N C 0.304 175.795 175.510 -0.032 0.000 1.215 132 N CA 1.082 54.113 53.050 -0.032 0.000 0.923 132 N CB 0.033 38.502 38.487 -0.030 0.000 1.092 132 N HN 0.746 nan 8.380 nan 0.000 0.448 133 N N 0.236 118.911 118.700 -0.041 0.000 2.818 133 N HA -0.200 4.539 4.740 -0.001 0.000 0.250 133 N C -1.446 174.036 175.510 -0.047 0.000 1.108 133 N CA 0.808 53.836 53.050 -0.037 0.000 0.745 133 N CB -1.160 37.323 38.487 -0.008 0.000 1.104 133 N HN 0.424 nan 8.380 nan 0.000 0.557 134 S N 1.209 116.862 115.700 -0.078 0.000 2.528 134 S HA 0.323 4.793 4.470 -0.001 0.000 0.277 134 S C -2.304 172.223 174.600 -0.122 0.000 1.297 134 S CA -0.752 57.395 58.200 -0.089 0.000 1.052 134 S CB 1.093 64.220 63.200 -0.122 0.000 0.917 134 S HN 0.133 nan 8.310 nan 0.000 0.492 135 P HA 0.299 nan 4.420 nan 0.000 0.269 135 P C -0.954 176.335 177.300 -0.018 0.000 1.252 135 P CA -0.194 62.897 63.100 -0.014 0.000 0.780 135 P CB -0.212 31.625 31.700 0.228 0.000 0.829 136 c N 3.894 122.357 118.600 -0.228 0.000 3.090 136 c HA 0.560 5.129 4.570 -0.001 0.000 0.305 136 c C -0.675 173.258 174.090 -0.262 0.000 1.292 136 c CA -0.484 55.785 56.329 -0.099 0.000 1.482 136 c CB 1.387 43.760 42.510 -0.229 0.000 1.897 136 c HN 0.463 nan 8.230 nan 0.000 0.469 137 Y N 0.680 120.960 120.300 -0.035 0.000 2.485 137 Y HA 0.690 5.240 4.550 -0.001 0.000 0.345 137 Y C 0.087 175.880 175.900 -0.179 0.000 0.998 137 Y CA -0.597 57.444 58.100 -0.097 0.000 1.059 137 Y CB 1.333 39.700 38.460 -0.154 0.000 1.234 137 Y HN 0.622 nan 8.280 nan 0.000 0.461 138 I N 2.892 123.450 120.570 -0.020 0.000 2.437 138 I HA 0.520 4.690 4.170 -0.001 0.000 0.298 138 I C -0.609 175.457 176.117 -0.084 0.000 0.984 138 I CA -0.232 61.059 61.300 -0.016 0.000 1.214 138 I CB 1.071 39.140 38.000 0.115 0.000 1.365 138 I HN 0.786 nan 8.210 nan 0.000 0.469 139 T N 2.628 117.093 114.554 -0.148 0.000 2.907 139 T HA 0.930 5.279 4.350 -0.001 0.000 0.292 139 T C -0.408 174.198 174.700 -0.157 0.000 1.043 139 T CA -0.714 61.250 62.100 -0.226 0.000 1.003 139 T CB 1.930 70.552 68.868 -0.410 0.000 1.084 139 T HN 1.004 nan 8.240 nan 0.000 0.483 140 G N -0.092 108.565 108.800 -0.238 0.000 2.355 140 G HA2 0.399 4.359 3.960 -0.001 0.000 0.296 140 G HA3 0.399 4.359 3.960 -0.001 0.000 0.296 140 G C -0.996 173.791 174.900 -0.188 0.000 1.507 140 G CA -0.903 44.132 45.100 -0.108 0.000 0.823 140 G HN 0.709 nan 8.290 nan 0.000 0.569 141 W N 1.266 122.512 121.300 -0.091 0.000 3.223 141 W HA 0.354 5.014 4.660 -0.000 0.000 0.389 141 W C 1.135 177.572 176.519 -0.138 0.000 1.118 141 W CA -0.200 57.020 57.345 -0.209 0.000 1.902 141 W CB 0.982 30.151 29.460 -0.485 0.000 1.094 141 W HN 0.804 nan 8.180 nan 0.000 0.666 142 G N 0.960 109.866 108.800 0.176 0.000 2.667 142 G HA2 0.277 4.237 3.960 -0.001 0.000 0.250 142 G HA3 0.277 4.237 3.960 -0.001 0.000 0.250 142 G C 0.162 175.131 174.900 0.115 0.000 1.212 142 G CA -0.708 44.494 45.100 0.168 0.000 0.874 142 G HN -0.005 nan 8.290 nan 0.000 0.561 143 L N 0.112 121.403 121.223 0.112 0.000 2.653 143 L HA -0.062 4.278 4.340 -0.001 0.000 0.288 143 L C 1.977 178.888 176.870 0.068 0.000 1.243 143 L CA 0.696 55.587 54.840 0.086 0.000 0.906 143 L CB 0.132 42.239 42.059 0.081 0.000 1.154 143 L HN 0.798 nan 8.230 nan 0.000 0.498 144 T N -0.056 114.533 114.554 0.059 0.000 3.107 144 T HA 0.218 4.567 4.350 -0.001 0.000 0.249 144 T C 0.761 175.487 174.700 0.044 0.000 1.096 144 T CA -0.072 62.057 62.100 0.049 0.000 1.012 144 T CB 0.282 69.176 68.868 0.044 0.000 0.977 144 T HN 0.626 nan 8.240 nan 0.000 0.527 148 N N 0.389 119.115 118.700 0.043 0.000 2.741 148 N HA -0.153 4.586 4.740 -0.001 0.000 0.251 148 N C 0.631 176.165 175.510 0.041 0.000 1.112 148 N CA 1.486 54.561 53.050 0.041 0.000 0.750 148 N CB -0.926 37.581 38.487 0.033 0.000 1.119 148 N HN 0.908 nan 8.380 nan 0.000 0.561 149 G N -0.186 108.641 108.800 0.045 0.000 2.714 149 G HA2 0.495 4.455 3.960 -0.001 0.000 0.197 149 G HA3 0.495 4.455 3.960 -0.001 0.000 0.197 149 G C 0.177 175.108 174.900 0.051 0.000 1.449 149 G CA 0.152 45.279 45.100 0.045 0.000 1.065 149 G HN 0.356 nan 8.290 nan 0.000 0.575 150 Q N -1.462 118.369 119.800 0.053 0.000 2.496 150 Q HA 0.643 4.982 4.340 -0.001 0.000 0.286 150 Q C -0.765 175.277 176.000 0.069 0.000 1.103 150 Q CA -0.959 54.880 55.803 0.060 0.000 0.813 150 Q CB 1.649 30.418 28.738 0.051 0.000 1.444 150 Q HN 0.352 nan 8.270 nan 0.000 0.443 151 L N 0.962 122.231 121.223 0.077 0.000 2.476 151 L HA 0.421 4.760 4.340 -0.001 0.000 0.264 151 L C 0.264 177.179 176.870 0.075 0.000 1.224 151 L CA -0.397 54.493 54.840 0.084 0.000 0.821 151 L CB 0.388 42.494 42.059 0.078 0.000 1.101 151 L HN 0.833 nan 8.230 nan 0.000 0.488 152 A N 1.188 124.064 122.820 0.093 0.000 2.316 152 A HA 0.283 4.602 4.320 -0.001 0.000 0.284 152 A C 0.607 178.277 177.584 0.143 0.000 1.115 152 A CA -0.378 51.716 52.037 0.096 0.000 0.812 152 A CB 0.893 19.934 19.000 0.069 0.000 1.064 152 A HN 0.887 nan 8.150 nan 0.000 0.489 153 Q N -0.126 119.742 119.800 0.113 0.000 2.137 153 Q HA -0.002 4.338 4.340 -0.001 0.000 0.198 153 Q C 0.609 176.730 176.000 0.201 0.000 0.960 153 Q CA 1.472 57.342 55.803 0.112 0.000 0.847 153 Q CB -0.048 28.731 28.738 0.069 0.000 0.915 153 Q HN 0.918 nan 8.270 nan 0.000 0.448 154 T N -1.748 112.885 114.554 0.131 0.000 2.918 154 T HA 0.448 4.798 4.350 -0.001 0.000 0.286 154 T C -0.352 174.202 174.700 -0.243 0.000 1.026 154 T CA -0.978 61.097 62.100 -0.042 0.000 1.031 154 T CB 1.537 70.348 68.868 -0.095 0.000 1.046 154 T HN 0.013 nan 8.240 nan 0.000 0.479 155 L N 2.860 123.717 121.223 -0.610 0.000 2.534 155 L HA 0.224 4.563 4.340 -0.001 0.000 0.271 155 L C 0.089 176.724 176.870 -0.393 0.000 1.178 155 L CA 0.626 54.939 54.840 -0.878 0.000 0.907 155 L CB -0.120 41.448 42.059 -0.818 0.000 1.164 155 L HN 0.610 nan 8.230 nan 0.000 0.482 156 Q N 4.835 124.437 119.800 -0.330 0.000 2.214 156 Q HA 0.387 4.727 4.340 -0.001 0.000 0.251 156 Q C -0.822 175.121 176.000 -0.095 0.000 0.936 156 Q CA -0.420 55.308 55.803 -0.125 0.000 0.894 156 Q CB 1.858 30.553 28.738 -0.071 0.000 1.252 156 Q HN 0.770 nan 8.270 nan 0.000 0.448 157 Q N -0.641 119.171 119.800 0.020 0.000 2.413 157 Q HA 0.864 5.203 4.340 -0.001 0.000 0.276 157 Q C -1.697 174.409 176.000 0.176 0.000 1.099 157 Q CA -1.120 54.732 55.803 0.083 0.000 0.814 157 Q CB 2.219 31.061 28.738 0.172 0.000 1.379 157 Q HN 0.522 nan 8.270 nan 0.000 0.436 158 A N 1.893 124.839 122.820 0.210 0.000 2.427 158 A HA 0.417 4.737 4.320 -0.001 0.000 0.298 158 A C -2.052 175.567 177.584 0.059 0.000 1.036 158 A CA -0.627 51.508 52.037 0.163 0.000 0.701 158 A CB 1.130 20.181 19.000 0.085 0.000 1.250 158 A HN 0.728 nan 8.150 nan 0.000 0.412 159 Y N 2.696 122.874 120.300 -0.203 0.000 2.587 159 Y HA 0.466 5.016 4.550 -0.001 0.000 0.344 159 Y C -0.714 175.024 175.900 -0.270 0.000 1.061 159 Y CA -0.228 57.533 58.100 -0.564 0.000 1.370 159 Y CB 0.526 38.731 38.460 -0.425 0.000 1.163 159 Y HN 0.491 nan 8.280 nan 0.000 0.527 160 L N 10.540 131.336 121.223 -0.712 0.000 2.462 160 L HA 0.487 4.826 4.340 -0.001 0.000 0.255 160 L C -2.510 174.062 176.870 -0.497 0.000 1.076 160 L CA -2.130 52.456 54.840 -0.423 0.000 0.920 160 L CB 1.019 42.966 42.059 -0.187 0.000 1.214 160 L HN 0.468 nan 8.230 nan 0.000 0.472 161 P HA 0.233 nan 4.420 nan 0.000 0.275 161 P C -0.215 176.965 177.300 -0.199 0.000 1.228 161 P CA -0.268 62.600 63.100 -0.386 0.000 0.786 161 P CB 0.470 32.003 31.700 -0.279 0.000 0.927 162 T N -0.854 113.600 114.554 -0.167 0.000 2.860 162 T HA 0.318 4.668 4.350 -0.001 0.000 0.299 162 T C -0.019 174.650 174.700 -0.053 0.000 1.045 162 T CA -0.422 61.612 62.100 -0.109 0.000 1.071 162 T CB 0.141 68.938 68.868 -0.119 0.000 0.985 162 T HN 0.128 nan 8.240 nan 0.000 0.537 163 V N 3.447 123.350 119.914 -0.019 0.000 2.409 163 V HA 0.313 4.432 4.120 -0.001 0.000 0.290 163 V C -0.086 175.990 176.094 -0.030 0.000 1.017 163 V CA -1.122 61.163 62.300 -0.023 0.000 0.841 163 V CB 1.088 32.924 31.823 0.022 0.000 1.003 163 V HN 1.167 nan 8.190 nan 0.000 0.426 164 D N 2.852 123.224 120.400 -0.047 0.000 2.378 164 D HA -0.079 4.561 4.640 -0.001 0.000 0.238 164 D C 1.062 177.361 176.300 -0.001 0.000 1.180 164 D CA -0.057 53.938 54.000 -0.007 0.000 0.895 164 D CB 0.690 41.486 40.800 -0.007 0.000 1.192 164 D HN 0.481 nan 8.370 nan 0.000 0.438 165 Y N 1.743 122.015 120.300 -0.047 0.000 2.081 165 Y HA -0.281 4.269 4.550 -0.001 0.000 0.280 165 Y C 2.473 178.348 175.900 -0.042 0.000 1.163 165 Y CA 2.871 60.950 58.100 -0.034 0.000 1.135 165 Y CB -0.821 37.624 38.460 -0.024 0.000 0.970 165 Y HN 0.512 nan 8.280 nan 0.000 0.498 166 A N 0.310 123.022 122.820 -0.180 0.000 1.917 166 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 166 A C 2.334 179.759 177.584 -0.265 0.000 1.182 166 A CA 2.409 54.315 52.037 -0.219 0.000 0.633 166 A CB -1.179 17.776 19.000 -0.074 0.000 0.819 166 A HN 0.618 nan 8.150 nan 0.000 0.448 167 I N -1.694 118.718 120.570 -0.263 0.000 2.400 167 I HA -0.185 3.985 4.170 -0.001 0.000 0.248 167 I C 2.578 178.394 176.117 -0.502 0.000 1.109 167 I CA 0.821 61.882 61.300 -0.398 0.000 1.425 167 I CB -0.395 37.335 38.000 -0.451 0.000 1.094 167 I HN 0.488 nan 8.210 nan 0.000 0.425 168 c N 1.161 119.551 118.600 -0.351 0.000 2.422 168 c HA -0.089 4.481 4.570 -0.001 0.000 0.279 168 c C 2.413 176.487 174.090 -0.026 0.000 1.305 168 c CA 1.245 57.491 56.329 -0.139 0.000 1.757 168 c CB -1.166 41.358 42.510 0.023 0.000 1.962 168 c HN 0.569 nan 8.230 nan 0.000 0.499 169 S N 0.096 115.652 115.700 -0.240 0.000 3.697 169 S HA 0.219 4.688 4.470 -0.001 0.000 0.207 169 S C 0.846 175.389 174.600 -0.095 0.000 1.459 169 S CA 0.609 58.688 58.200 -0.202 0.000 1.122 169 S CB -0.144 62.699 63.200 -0.595 0.000 1.311 169 S HN 0.607 nan 8.310 nan 0.000 0.487 170 S N 0.040 115.806 115.700 0.109 0.000 2.619 170 S HA -0.296 4.173 4.470 -0.001 0.000 0.339 170 S C 0.710 175.284 174.600 -0.044 0.000 1.521 170 S CA 2.493 60.719 58.200 0.043 0.000 1.249 170 S CB -1.021 62.235 63.200 0.092 0.000 1.026 170 S HN 0.848 nan 8.310 nan 0.000 0.574 171 Y N -1.820 118.436 120.300 -0.073 0.000 3.115 171 Y HA 0.310 4.860 4.550 -0.001 0.000 0.252 171 Y C 1.765 177.591 175.900 -0.124 0.000 0.907 171 Y CA 0.104 58.143 58.100 -0.102 0.000 1.261 171 Y CB -0.508 37.955 38.460 0.005 0.000 1.128 171 Y HN 0.162 nan 8.280 nan 0.000 0.541 172 W N 0.181 121.605 121.300 0.207 0.000 3.114 172 W HA 0.319 4.978 4.660 -0.001 0.000 0.279 172 W C 1.314 177.887 176.519 0.089 0.000 1.277 172 W CA 0.811 58.236 57.345 0.133 0.000 1.630 172 W CB -0.151 29.399 29.460 0.150 0.000 1.087 172 W HN 0.675 nan 8.180 nan 0.000 0.637 173 G N 0.819 109.777 108.800 0.262 0.000 2.596 173 G HA2 -0.448 3.511 3.960 -0.001 0.000 0.295 173 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.295 173 G C 1.084 176.077 174.900 0.155 0.000 1.240 173 G CA 0.666 45.857 45.100 0.152 0.000 0.985 173 G HN 0.094 nan 8.290 nan 0.000 0.555 174 S N -0.314 115.465 115.700 0.131 0.000 2.522 174 S HA 0.070 4.540 4.470 -0.001 0.000 0.227 174 S C 2.428 177.107 174.600 0.132 0.000 0.986 174 S CA 1.766 60.033 58.200 0.111 0.000 0.929 174 S CB -0.433 62.815 63.200 0.081 0.000 0.769 174 S HN 0.719 nan 8.310 nan 0.000 0.529 175 T N 0.759 115.425 114.554 0.186 0.000 2.833 175 T HA 0.015 4.365 4.350 -0.001 0.000 0.269 175 T C 0.661 175.443 174.700 0.136 0.000 1.054 175 T CA 0.754 62.951 62.100 0.162 0.000 1.135 175 T CB -0.040 69.007 68.868 0.297 0.000 0.869 175 T HN 0.236 nan 8.240 nan 0.000 0.466 176 V N 2.325 122.333 119.914 0.157 0.000 2.509 176 V HA 0.404 4.523 4.120 -0.001 0.000 0.284 176 V C -0.474 175.749 176.094 0.216 0.000 1.047 176 V CA -0.674 61.701 62.300 0.125 0.000 0.952 176 V CB 1.082 32.932 31.823 0.046 0.000 0.988 176 V HN 0.093 nan 8.190 nan 0.000 0.469 177 K N 4.026 124.526 120.400 0.166 0.000 2.280 177 K HA 0.343 4.662 4.320 -0.001 0.000 0.234 177 K C 0.673 177.283 176.600 0.017 0.000 1.028 177 K CA -0.769 55.594 56.287 0.127 0.000 0.882 177 K CB 0.632 33.133 32.500 0.002 0.000 1.194 177 K HN 0.666 nan 8.250 nan 0.000 0.458 178 N N 0.678 119.193 118.700 -0.309 0.000 2.461 178 N HA -0.089 4.650 4.740 -0.001 0.000 0.188 178 N C 0.205 175.560 175.510 -0.259 0.000 1.134 178 N CA 0.320 53.037 53.050 -0.555 0.000 0.878 178 N CB 0.376 38.403 38.487 -0.767 0.000 0.972 178 N HN 0.486 nan 8.380 nan 0.000 0.456 179 S N -0.648 114.946 115.700 -0.176 0.000 2.634 179 S HA 0.260 4.729 4.470 -0.001 0.000 0.221 179 S C 0.595 175.175 174.600 -0.033 0.000 0.952 179 S CA -0.350 57.766 58.200 -0.140 0.000 0.930 179 S CB 0.050 63.135 63.200 -0.191 0.000 0.780 179 S HN 0.138 nan 8.310 nan 0.000 0.498 180 M N 1.006 120.595 119.600 -0.019 0.000 2.716 180 M HA 0.561 5.041 4.480 -0.001 0.000 0.307 180 M C -1.287 175.040 176.300 0.044 0.000 1.223 180 M CA -0.851 54.462 55.300 0.022 0.000 0.871 180 M CB 2.442 35.038 32.600 -0.006 0.000 1.739 180 M HN -0.115 nan 8.290 nan 0.000 0.475 181 V N 0.516 120.475 119.914 0.076 0.000 2.555 181 V HA 0.428 4.547 4.120 -0.001 0.000 0.302 181 V C -0.878 175.300 176.094 0.141 0.000 1.038 181 V CA -0.813 61.533 62.300 0.077 0.000 0.887 181 V CB 1.678 33.505 31.823 0.006 0.000 0.991 181 V HN 0.932 nan 8.190 nan 0.000 0.434 182 c N 3.950 122.612 118.600 0.102 0.000 2.355 182 c HA 0.917 5.487 4.570 -0.001 0.000 0.332 182 c C 0.520 174.687 174.090 0.127 0.000 1.255 182 c CA -0.490 55.926 56.329 0.144 0.000 1.792 182 c CB 0.469 43.057 42.510 0.130 0.000 2.300 182 c HN 1.040 nan 8.230 nan 0.000 0.515 183 A N 2.856 125.806 122.820 0.216 0.000 2.422 183 A HA 0.931 5.250 4.320 -0.001 0.000 0.302 183 A C 0.169 177.833 177.584 0.133 0.000 1.041 183 A CA 0.512 52.602 52.037 0.088 0.000 0.708 183 A CB 0.955 19.897 19.000 -0.097 0.000 1.257 183 A HN 2.235 nan 8.150 nan 0.000 0.414 184 G N 1.074 109.907 108.800 0.055 0.000 2.601 184 G HA2 0.441 4.401 3.960 -0.001 0.000 0.224 184 G HA3 0.441 4.401 3.960 -0.001 0.000 0.224 184 G C 1.277 176.234 174.900 0.095 0.000 1.171 184 G CA 1.166 46.298 45.100 0.054 0.000 1.009 184 G HN 2.797 nan 8.290 nan 0.000 0.589 185 G N -0.306 108.547 108.800 0.089 0.000 2.132 185 G HA2 0.028 3.987 3.960 -0.001 0.000 0.228 185 G HA3 0.028 3.987 3.960 -0.001 0.000 0.228 185 G C 0.755 175.663 174.900 0.013 0.000 1.000 185 G CA 1.417 46.554 45.100 0.061 0.000 0.693 185 G HN 2.191 nan 8.290 nan 0.000 0.515 186 D N -0.255 120.158 120.400 0.022 0.000 2.355 186 D HA 0.339 4.978 4.640 -0.001 0.000 0.218 186 D C 1.811 178.108 176.300 -0.005 0.000 1.004 186 D CA 0.890 54.897 54.000 0.012 0.000 0.880 186 D CB -0.528 40.289 40.800 0.029 0.000 0.911 186 D HN 1.632 nan 8.370 nan 0.000 0.528 187 G N 0.520 109.315 108.800 -0.010 0.000 2.131 187 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.223 187 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.223 187 G C 0.033 174.934 174.900 0.003 0.000 0.990 187 G CA -0.204 44.886 45.100 -0.015 0.000 0.671 187 G HN 0.415 nan 8.290 nan 0.000 0.521 188 R N 0.793 121.317 120.500 0.038 0.000 2.538 188 R HA 0.363 4.702 4.340 -0.001 0.000 0.273 188 R C 0.985 177.313 176.300 0.046 0.000 0.967 188 R CA 1.535 57.662 56.100 0.045 0.000 1.101 188 R CB 0.337 30.667 30.300 0.049 0.000 0.908 188 R HN 0.915 nan 8.270 nan 0.000 0.411 189 S N 0.126 115.856 115.700 0.050 0.000 2.672 189 S HA 0.643 5.113 4.470 -0.001 0.000 0.271 189 S C -0.155 174.477 174.600 0.055 0.000 1.171 189 S CA -0.774 57.461 58.200 0.057 0.000 0.817 189 S CB 1.221 64.452 63.200 0.052 0.000 1.150 189 S HN 0.675 nan 8.310 nan 0.000 0.478 190 G N -0.822 108.001 108.800 0.039 0.000 2.606 190 G HA2 0.531 4.490 3.960 -0.001 0.000 0.252 190 G HA3 0.531 4.490 3.960 -0.001 0.000 0.252 190 G C -0.267 174.650 174.900 0.029 0.000 1.206 190 G CA -0.146 44.961 45.100 0.013 0.000 0.861 190 G HN 1.108 nan 8.290 nan 0.000 0.561 191 c N -0.789 117.839 118.600 0.046 0.000 3.332 191 c HA 0.531 5.100 4.570 -0.001 0.000 0.329 191 c C -0.582 173.560 174.090 0.088 0.000 1.434 191 c CA -0.733 55.635 56.329 0.064 0.000 1.314 191 c CB 1.063 43.612 42.510 0.065 0.000 1.664 191 c HN 0.813 nan 8.230 nan 0.000 0.457 192 Q N 0.899 120.758 119.800 0.098 0.000 2.308 192 Q HA 0.396 4.735 4.340 -0.001 0.000 0.313 192 Q C 1.065 177.160 176.000 0.159 0.000 1.075 192 Q CA 2.237 58.113 55.803 0.122 0.000 0.995 192 Q CB 0.101 28.905 28.738 0.110 0.000 1.107 192 Q HN 1.559 nan 8.270 nan 0.000 0.380 193 G N 2.574 111.489 108.800 0.192 0.000 2.213 193 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.236 193 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.236 193 G C 0.470 175.573 174.900 0.339 0.000 0.991 193 G CA 0.177 45.451 45.100 0.290 0.000 0.629 193 G HN 0.642 nan 8.290 nan 0.000 0.517 194 D N 0.948 121.474 120.400 0.210 0.000 2.333 194 D HA 0.162 4.802 4.640 -0.001 0.000 0.208 194 D C 1.361 177.731 176.300 0.117 0.000 0.984 194 D CA 0.720 54.821 54.000 0.167 0.000 0.873 194 D CB 0.021 40.876 40.800 0.091 0.000 0.935 194 D HN 0.356 nan 8.370 nan 0.000 0.521 195 S N -0.273 115.491 115.700 0.106 0.000 2.593 195 S HA 0.264 4.734 4.470 -0.001 0.000 0.300 195 S C 1.545 176.127 174.600 -0.030 0.000 1.267 195 S CA 0.868 59.107 58.200 0.064 0.000 1.065 195 S CB 0.725 64.034 63.200 0.182 0.000 0.807 195 S HN 0.496 nan 8.310 nan 0.000 0.499 196 G N 2.430 111.189 108.800 -0.068 0.000 2.213 196 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.236 196 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.236 196 G C 0.438 175.336 174.900 -0.004 0.000 0.991 196 G CA -0.066 44.984 45.100 -0.084 0.000 0.629 196 G HN 1.112 nan 8.290 nan 0.000 0.517 197 G N 0.733 109.555 108.800 0.037 0.000 2.621 197 G HA2 0.612 4.571 3.960 -0.001 0.000 0.271 197 G HA3 0.612 4.571 3.960 -0.001 0.000 0.271 197 G C -1.931 172.974 174.900 0.009 0.000 1.236 197 G CA -0.273 44.855 45.100 0.047 0.000 0.958 197 G HN 0.339 nan 8.290 nan 0.000 0.512 198 P HA 0.285 nan 4.420 nan 0.000 0.277 198 P C -0.972 176.117 177.300 -0.351 0.000 1.240 198 P CA -0.472 62.434 63.100 -0.323 0.000 0.798 198 P CB 1.691 32.975 31.700 -0.693 0.000 0.979 199 L N 3.710 124.707 121.223 -0.377 0.000 2.342 199 L HA 0.373 4.713 4.340 -0.001 0.000 0.276 199 L C -0.388 176.270 176.870 -0.353 0.000 0.997 199 L CA -0.424 54.157 54.840 -0.431 0.000 0.838 199 L CB 0.385 41.949 42.059 -0.826 0.000 1.224 199 L HN 0.350 nan 8.230 nan 0.000 0.416 200 H N 4.331 123.326 119.070 -0.125 0.000 2.604 200 H HA 0.390 4.946 4.556 -0.001 0.000 0.306 200 H C -0.810 174.650 175.328 0.220 0.000 1.075 200 H CA -0.518 55.571 56.048 0.069 0.000 1.357 200 H CB 1.063 30.782 29.762 -0.071 0.000 1.426 200 H HN 0.581 nan 8.280 nan 0.000 0.470 201 c N 4.232 123.047 118.600 0.359 0.000 2.408 201 c HA 0.178 4.747 4.570 -0.001 0.000 0.321 201 c C 0.364 174.514 174.090 0.099 0.000 1.245 201 c CA -0.937 55.487 56.329 0.159 0.000 1.523 201 c CB 1.161 43.527 42.510 -0.239 0.000 2.178 201 c HN 0.636 nan 8.230 nan 0.000 0.488 202 L N 4.261 125.451 121.223 -0.056 0.000 2.325 202 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 202 L C -0.446 176.330 176.870 -0.157 0.000 1.089 202 L CA 0.674 55.325 54.840 -0.316 0.000 0.836 202 L CB 0.263 42.073 42.059 -0.416 0.000 1.184 202 L HN 0.565 nan 8.230 nan 0.000 0.444 203 V N 5.436 125.283 119.914 -0.111 0.000 2.577 203 V HA 0.335 4.454 4.120 -0.001 0.000 0.303 203 V C 0.336 176.409 176.094 -0.035 0.000 1.042 203 V CA -0.930 61.342 62.300 -0.045 0.000 0.872 203 V CB 1.565 33.409 31.823 0.034 0.000 0.998 203 V HN 0.858 nan 8.190 nan 0.000 0.423 204 N N 3.854 122.534 118.700 -0.033 0.000 2.716 204 N HA -0.239 4.500 4.740 -0.001 0.000 0.250 204 N C 1.067 176.555 175.510 -0.038 0.000 1.033 204 N CA 0.880 53.915 53.050 -0.024 0.000 0.727 204 N CB -0.659 37.825 38.487 -0.005 0.000 0.950 204 N HN 1.441 nan 8.380 nan 0.000 0.541 205 G N -0.898 107.859 108.800 -0.072 0.000 2.176 205 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.253 205 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.253 205 G C -0.178 174.659 174.900 -0.105 0.000 0.979 205 G CA 0.526 45.576 45.100 -0.084 0.000 0.641 205 G HN 0.600 nan 8.290 nan 0.000 0.530 206 Q N -0.404 119.336 119.800 -0.100 0.000 2.340 206 Q HA 0.612 4.952 4.340 -0.001 0.000 0.268 206 Q C -0.746 175.200 176.000 -0.090 0.000 1.031 206 Q CA -1.122 54.651 55.803 -0.049 0.000 0.804 206 Q CB 1.065 29.815 28.738 0.021 0.000 1.286 206 Q HN 0.214 nan 8.270 nan 0.000 0.448 207 Y N 1.499 121.878 120.300 0.132 0.000 2.569 207 Y HA 0.305 4.855 4.550 -0.001 0.000 0.332 207 Y C 0.369 176.405 175.900 0.227 0.000 1.120 207 Y CA 0.461 58.689 58.100 0.214 0.000 1.416 207 Y CB 0.724 39.354 38.460 0.283 0.000 1.210 207 Y HN 0.601 nan 8.280 nan 0.000 0.528 208 A N 2.626 125.681 122.820 0.392 0.000 2.423 208 A HA 0.753 5.073 4.320 -0.001 0.000 0.304 208 A C -1.242 176.569 177.584 0.378 0.000 1.104 208 A CA -0.864 51.375 52.037 0.336 0.000 0.757 208 A CB 1.058 20.207 19.000 0.247 0.000 1.313 208 A HN 0.418 nan 8.150 nan 0.000 0.423 209 V N 2.976 123.022 119.914 0.221 0.000 2.338 209 V HA 0.149 4.269 4.120 -0.001 0.000 0.255 209 V C 0.870 176.998 176.094 0.056 0.000 1.082 209 V CA 0.051 62.417 62.300 0.110 0.000 0.951 209 V CB -0.573 31.278 31.823 0.047 0.000 1.102 209 V HN 1.003 nan 8.190 nan 0.000 0.489 210 H N 3.122 122.166 119.070 -0.044 0.000 2.525 210 H HA 0.208 4.763 4.556 -0.001 0.000 0.275 210 H C 1.165 176.452 175.328 -0.069 0.000 0.984 210 H CA 0.709 56.725 56.048 -0.053 0.000 1.264 210 H CB 1.166 30.885 29.762 -0.072 0.000 1.432 210 H HN 0.674 nan 8.280 nan 0.000 0.549 211 G N 0.500 109.289 108.800 -0.018 0.000 2.571 211 G HA2 0.449 4.408 3.960 -0.001 0.000 0.304 211 G HA3 0.449 4.408 3.960 -0.001 0.000 0.304 211 G C -1.344 173.632 174.900 0.127 0.000 1.314 211 G CA -0.336 44.777 45.100 0.021 0.000 0.975 211 G HN -0.019 nan 8.290 nan 0.000 0.485 212 V N 1.539 121.567 119.914 0.190 0.000 2.350 212 V HA 0.334 4.453 4.120 -0.001 0.000 0.285 212 V C 0.435 176.604 176.094 0.126 0.000 1.014 212 V CA -0.663 61.707 62.300 0.117 0.000 0.831 212 V CB 1.326 33.157 31.823 0.014 0.000 1.000 212 V HN 0.822 nan 8.190 nan 0.000 0.433 213 T N 3.507 118.117 114.554 0.093 0.000 2.908 213 T HA 0.099 4.449 4.350 -0.001 0.000 0.301 213 T C 0.982 175.600 174.700 -0.137 0.000 1.019 213 T CA 0.827 62.806 62.100 -0.202 0.000 1.152 213 T CB 1.089 69.862 68.868 -0.158 0.000 0.966 213 T HN 0.821 nan 8.240 nan 0.000 0.540 214 S N 2.192 117.755 115.700 -0.229 0.000 3.249 214 S HA 0.464 4.933 4.470 -0.001 0.000 0.237 214 S C -0.228 174.439 174.600 0.112 0.000 1.007 214 S CA -0.437 57.789 58.200 0.042 0.000 0.811 214 S CB 0.238 63.463 63.200 0.041 0.000 0.832 214 S HN 0.667 nan 8.310 nan 0.000 0.573 215 F N 0.502 120.330 119.950 -0.203 0.000 2.685 215 F HA 0.781 5.307 4.527 -0.001 0.000 0.315 215 F C 0.081 175.808 175.800 -0.120 0.000 1.126 215 F CA -0.547 57.355 58.000 -0.164 0.000 0.950 215 F CB 1.292 40.184 39.000 -0.180 0.000 1.360 215 F HN 0.079 nan 8.300 nan 0.000 0.469 216 V N -0.630 119.441 119.914 0.263 0.000 5.259 216 V HA 0.562 4.681 4.120 -0.001 0.000 0.136 216 V C 1.134 177.542 176.094 0.523 0.000 0.888 216 V CA -0.236 62.252 62.300 0.313 0.000 1.412 216 V CB 0.233 32.151 31.823 0.159 0.000 2.358 216 V HN 0.845 nan 8.190 nan 0.000 0.398 217 R N -0.401 120.187 120.500 0.147 0.000 2.195 217 R HA 0.458 4.798 4.340 -0.001 0.000 0.197 217 R C 2.132 178.456 176.300 0.039 0.000 0.990 217 R CA 0.664 56.809 56.100 0.075 0.000 1.048 217 R CB -0.002 30.329 30.300 0.052 0.000 0.997 217 R HN 0.545 nan 8.270 nan 0.000 0.502 218 L N -0.094 121.138 121.223 0.014 0.000 2.465 218 L HA 0.126 4.465 4.340 -0.001 0.000 0.224 218 L C 0.898 177.769 176.870 0.001 0.000 1.145 218 L CA 0.356 55.191 54.840 -0.009 0.000 0.834 218 L CB -0.058 41.974 42.059 -0.044 0.000 0.944 218 L HN 0.228 nan 8.230 nan 0.000 0.451 219 G N -2.466 106.346 108.800 0.021 0.000 2.350 219 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.305 219 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.305 219 G C -0.670 174.257 174.900 0.044 0.000 1.479 219 G CA -0.722 44.394 45.100 0.026 0.000 0.949 219 G HN -0.173 nan 8.290 nan 0.000 0.651 220 c N 0.428 119.056 118.600 0.047 0.000 2.428 220 c HA 0.517 5.087 4.570 -0.001 0.000 0.347 220 c C 0.696 174.814 174.090 0.046 0.000 1.345 220 c CA 0.301 56.665 56.329 0.057 0.000 1.586 220 c CB -2.562 39.980 42.510 0.054 0.000 1.638 220 c HN 1.017 nan 8.230 nan 0.000 0.597 221 V N -0.655 119.247 119.914 -0.021 0.000 2.485 221 V HA -0.008 4.111 4.120 -0.001 0.000 0.254 221 V C -0.046 175.988 176.094 -0.101 0.000 1.842 221 V CA -0.599 61.660 62.300 -0.068 0.000 0.746 221 V CB -0.074 31.690 31.823 -0.098 0.000 1.306 221 V HN 0.321 nan 8.190 nan 0.000 0.494 222 T N 6.061 120.548 114.554 -0.112 0.000 2.871 222 T HA 0.289 4.639 4.350 -0.001 0.000 0.296 222 T C 0.991 175.539 174.700 -0.253 0.000 0.998 222 T CA 0.807 62.822 62.100 -0.142 0.000 1.162 222 T CB 0.052 68.847 68.868 -0.122 0.000 0.947 222 T HN 0.829 nan 8.240 nan 0.000 0.536 223 R N 0.529 120.833 120.500 -0.326 0.000 3.875 223 R HA -0.136 4.203 4.340 -0.001 0.000 0.321 223 R C -0.397 175.588 176.300 -0.525 0.000 1.196 223 R CA 0.755 56.465 56.100 -0.650 0.000 0.868 223 R CB -0.897 28.855 30.300 -0.913 0.000 1.333 223 R HN 0.471 nan 8.270 nan 0.000 0.522 224 K N 0.525 120.729 120.400 -0.327 0.000 2.682 224 K HA 0.275 4.595 4.320 -0.001 0.000 0.189 224 K C -2.495 174.201 176.600 0.160 0.000 1.062 224 K CA -1.724 54.350 56.287 -0.355 0.000 0.997 224 K CB 1.541 33.698 32.500 -0.572 0.000 1.405 224 K HN -0.031 nan 8.250 nan 0.000 0.588 225 P HA -0.037 nan 4.420 nan 0.000 0.269 225 P C -0.029 177.487 177.300 0.360 0.000 1.211 225 P CA 0.176 63.483 63.100 0.344 0.000 0.781 225 P CB 0.370 32.278 31.700 0.347 0.000 0.877 226 T N 0.857 115.515 114.554 0.173 0.000 2.926 226 T HA 0.224 4.574 4.350 -0.001 0.000 0.307 226 T C 0.156 174.714 174.700 -0.238 0.000 1.059 226 T CA -0.049 62.010 62.100 -0.069 0.000 1.122 226 T CB 0.108 68.898 68.868 -0.129 0.000 0.972 226 T HN 0.064 nan 8.240 nan 0.000 0.545 227 V N 3.863 123.356 119.914 -0.702 0.000 2.495 227 V HA 0.580 4.699 4.120 -0.001 0.000 0.298 227 V C -0.750 174.870 176.094 -0.791 0.000 1.031 227 V CA -0.774 61.047 62.300 -0.798 0.000 0.871 227 V CB 0.960 31.775 31.823 -1.680 0.000 0.988 227 V HN 0.709 nan 8.190 nan 0.000 0.432 228 F N 0.726 120.496 119.950 -0.300 0.000 2.561 228 F HA 0.542 5.068 4.527 -0.001 0.000 0.321 228 F C 0.806 176.536 175.800 -0.117 0.000 1.065 228 F CA -0.779 57.119 58.000 -0.169 0.000 0.934 228 F CB 1.748 40.683 39.000 -0.109 0.000 1.215 228 F HN 0.309 nan 8.300 nan 0.000 0.471 229 T N 1.653 116.266 114.554 0.099 0.000 2.901 229 T HA 0.129 4.479 4.350 -0.001 0.000 0.301 229 T C 0.246 175.029 174.700 0.139 0.000 1.012 229 T CA -0.337 61.807 62.100 0.073 0.000 1.135 229 T CB 0.232 69.078 68.868 -0.038 0.000 0.936 229 T HN 0.434 nan 8.240 nan 0.000 0.539 230 R N 3.591 124.189 120.500 0.163 0.000 2.272 230 R HA 0.202 4.542 4.340 -0.001 0.000 0.334 230 R C 1.061 177.477 176.300 0.193 0.000 1.117 230 R CA -0.280 55.899 56.100 0.132 0.000 0.966 230 R CB -0.155 30.177 30.300 0.055 0.000 1.049 230 R HN 0.526 nan 8.270 nan 0.000 0.477 231 V N 2.884 122.883 119.914 0.143 0.000 2.324 231 V HA -0.313 3.807 4.120 -0.001 0.000 0.250 231 V C 2.271 178.437 176.094 0.120 0.000 1.060 231 V CA 2.329 64.724 62.300 0.159 0.000 1.042 231 V CB -0.515 31.339 31.823 0.051 0.000 0.650 231 V HN 0.930 nan 8.190 nan 0.000 0.450 232 S N 1.067 116.768 115.700 0.001 0.000 2.465 232 S HA -0.142 4.327 4.470 -0.001 0.000 0.241 232 S C 1.900 176.464 174.600 -0.060 0.000 1.000 232 S CA 1.294 59.469 58.200 -0.042 0.000 0.964 232 S CB -0.473 62.681 63.200 -0.075 0.000 0.763 232 S HN 0.620 nan 8.310 nan 0.000 0.512 233 A N -0.238 122.512 122.820 -0.118 0.000 2.119 233 A HA 0.251 4.570 4.320 -0.001 0.000 0.216 233 A C 1.238 178.492 177.584 -0.549 0.000 1.152 233 A CA 0.551 52.363 52.037 -0.374 0.000 0.708 233 A CB -0.499 18.175 19.000 -0.545 0.000 0.805 233 A HN 0.678 nan 8.150 nan 0.000 0.460 234 Y N -1.275 119.073 120.300 0.081 0.000 2.612 234 Y HA 0.269 4.819 4.550 -0.001 0.000 0.250 234 Y C 1.536 177.561 175.900 0.208 0.000 1.175 234 Y CA -0.900 57.315 58.100 0.192 0.000 1.205 234 Y CB 0.378 38.976 38.460 0.230 0.000 1.201 234 Y HN 0.129 nan 8.280 nan 0.000 0.532 235 I N -0.841 119.832 120.570 0.172 0.000 2.315 235 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 235 I C 2.004 178.173 176.117 0.088 0.000 1.117 235 I CA 1.244 62.607 61.300 0.106 0.000 1.404 235 I CB -1.088 36.933 38.000 0.035 0.000 1.071 235 I HN 0.112 nan 8.210 nan 0.000 0.419 236 S N -0.228 115.534 115.700 0.102 0.000 2.387 236 S HA -0.190 4.279 4.470 -0.001 0.000 0.226 236 S C 1.660 176.314 174.600 0.090 0.000 1.026 236 S CA 0.851 59.093 58.200 0.071 0.000 0.972 236 S CB -0.350 62.891 63.200 0.069 0.000 0.814 236 S HN 0.570 nan 8.310 nan 0.000 0.477 237 W N 2.422 123.751 121.300 0.049 0.000 2.354 237 W HA -0.102 4.558 4.660 -0.001 0.000 0.315 237 W C 1.701 178.210 176.519 -0.017 0.000 1.206 237 W CA 1.167 58.542 57.345 0.049 0.000 1.290 237 W CB -0.626 28.960 29.460 0.211 0.000 1.152 237 W HN 0.178 nan 8.180 nan 0.000 0.489 238 I N 0.779 121.319 120.570 -0.050 0.000 2.151 238 I HA -0.425 3.744 4.170 -0.001 0.000 0.243 238 I C 2.145 178.012 176.117 -0.416 0.000 1.080 238 I CA 2.247 63.358 61.300 -0.315 0.000 1.339 238 I CB -0.929 37.038 38.000 -0.055 0.000 1.039 238 I HN 0.134 nan 8.210 nan 0.000 0.409 239 N N 0.486 119.038 118.700 -0.247 0.000 2.120 239 N HA -0.179 4.561 4.740 -0.001 0.000 0.188 239 N C 1.570 176.914 175.510 -0.277 0.000 1.024 239 N CA 1.379 54.291 53.050 -0.231 0.000 0.852 239 N CB -0.193 38.220 38.487 -0.123 0.000 1.003 239 N HN 0.401 nan 8.380 nan 0.000 0.424 240 N N 0.004 118.535 118.700 -0.281 0.000 2.166 240 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 240 N C 1.616 176.902 175.510 -0.373 0.000 1.019 240 N CA 0.707 53.595 53.050 -0.270 0.000 0.856 240 N CB 0.131 38.478 38.487 -0.233 0.000 0.993 240 N HN -0.000 nan 8.380 nan 0.000 0.426 241 V N 1.578 121.133 119.914 -0.599 0.000 2.295 241 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 241 V C 2.053 177.764 176.094 -0.639 0.000 1.049 241 V CA 1.467 63.370 62.300 -0.663 0.000 1.024 241 V CB -0.414 30.826 31.823 -0.972 0.000 0.648 241 V HN 0.308 nan 8.190 nan 0.000 0.447 242 I N 0.457 120.574 120.570 -0.755 0.000 2.353 242 I HA -0.120 4.049 4.170 -0.001 0.000 0.248 242 I C 2.630 178.560 176.117 -0.313 0.000 1.119 242 I CA 1.195 62.015 61.300 -0.800 0.000 1.417 242 I CB -0.582 36.913 38.000 -0.843 0.000 1.078 242 I HN 0.264 nan 8.210 nan 0.000 0.421 243 A N 0.549 123.223 122.820 -0.243 0.000 2.076 243 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 243 A C 2.189 179.725 177.584 -0.080 0.000 1.160 243 A CA 2.042 54.004 52.037 -0.125 0.000 0.653 243 A CB -0.493 18.436 19.000 -0.119 0.000 0.801 243 A HN 0.528 nan 8.150 nan 0.000 0.455 244 S N -1.667 113.970 115.700 -0.105 0.000 2.650 244 S HA 0.283 4.752 4.470 -0.001 0.000 0.240 244 S C 0.167 174.772 174.600 0.009 0.000 1.007 244 S CA -0.703 57.466 58.200 -0.052 0.000 0.984 244 S CB -0.116 63.039 63.200 -0.075 0.000 0.910 244 S HN 0.508 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.749 118.700 0.082 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.176 53.050 0.210 0.000 0.885 245 N CB 0.000 38.719 38.487 0.387 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667