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 1eat_1_A 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 0.000 176.121 176.094 0.045 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.832 31.823 0.016 0.000 1.184 17 V N 2.894 122.838 119.914 0.049 0.000 2.472 17 V HA 0.776 4.895 4.120 -0.001 0.000 0.290 17 V C 1.211 177.335 176.094 0.051 0.000 1.037 17 V CA 0.680 63.009 62.300 0.048 0.000 0.908 17 V CB 1.261 33.112 31.823 0.047 0.000 0.985 17 V HN 1.664 nan 8.190 nan 0.000 0.454 18 G N 3.364 112.194 108.800 0.050 0.000 2.176 18 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.252 18 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.252 18 G C 0.409 175.350 174.900 0.067 0.000 1.024 18 G CA 0.143 45.276 45.100 0.055 0.000 0.755 18 G HN 1.333 nan 8.290 nan 0.000 0.507 19 G N -1.297 107.541 108.800 0.063 0.000 2.613 19 G HA2 0.949 4.908 3.960 -0.001 0.000 0.303 19 G HA3 0.949 4.908 3.960 -0.001 0.000 0.303 19 G C 0.059 175.002 174.900 0.072 0.000 1.312 19 G CA 0.462 45.607 45.100 0.075 0.000 1.036 19 G HN 1.409 nan 8.290 nan 0.000 0.513 20 T N -2.662 111.942 114.554 0.083 0.000 2.906 20 T HA 0.546 4.895 4.350 -0.001 0.000 0.295 20 T C -0.511 174.233 174.700 0.073 0.000 1.061 20 T CA -0.711 61.435 62.100 0.077 0.000 1.000 20 T CB 2.270 71.191 68.868 0.089 0.000 1.103 20 T HN 0.587 nan 8.240 nan 0.000 0.486 21 E N 0.797 121.037 120.200 0.068 0.000 2.384 21 E HA 0.447 4.796 4.350 -0.001 0.000 0.266 21 E C 0.071 176.741 176.600 0.116 0.000 1.012 21 E CA -0.603 55.843 56.400 0.078 0.000 0.901 21 E CB 0.568 30.323 29.700 0.091 0.000 0.967 21 E HN 0.873 nan 8.360 nan 0.000 0.435 22 A N 4.363 127.279 122.820 0.160 0.000 2.302 22 A HA 0.189 4.509 4.320 -0.001 0.000 0.285 22 A C -0.041 177.645 177.584 0.169 0.000 1.105 22 A CA -0.459 51.691 52.037 0.189 0.000 0.816 22 A CB 0.758 19.930 19.000 0.286 0.000 1.067 22 A HN 0.772 nan 8.150 nan 0.000 0.489 23 Q N -0.189 119.608 119.800 -0.004 0.000 2.421 23 Q HA 0.091 4.430 4.340 -0.001 0.000 0.255 23 Q C 1.306 177.199 176.000 -0.179 0.000 1.013 23 Q CA 0.027 55.766 55.803 -0.107 0.000 0.895 23 Q CB 0.693 29.334 28.738 -0.161 0.000 1.271 23 Q HN 0.811 nan 8.270 nan 0.000 0.460 24 R N 1.264 121.557 120.500 -0.345 0.000 2.293 24 R HA -0.114 4.225 4.340 -0.001 0.000 0.219 24 R C 0.459 176.744 176.300 -0.024 0.000 1.091 24 R CA 1.685 57.571 56.100 -0.358 0.000 1.004 24 R CB -0.064 29.988 30.300 -0.414 0.000 0.865 24 R HN 0.529 nan 8.270 nan 0.000 0.469 25 N N -0.329 118.319 118.700 -0.087 0.000 2.238 25 N HA 0.087 4.826 4.740 -0.001 0.000 0.235 25 N C 0.098 175.458 175.510 -0.250 0.000 1.209 25 N CA -0.267 52.714 53.050 -0.114 0.000 0.879 25 N CB 0.750 39.123 38.487 -0.190 0.000 1.136 25 N HN 0.011 nan 8.380 nan 0.000 0.517 26 S N -0.137 115.344 115.700 -0.365 0.000 2.377 26 S HA 0.046 4.516 4.470 -0.001 0.000 0.223 26 S C -0.273 173.748 174.600 -0.964 0.000 1.030 26 S CA 0.654 58.368 58.200 -0.811 0.000 0.970 26 S CB -0.153 62.368 63.200 -1.131 0.000 0.830 26 S HN 0.580 nan 8.310 nan 0.000 0.473 27 W N 1.302 122.488 121.300 -0.190 0.000 2.319 27 W HA 0.427 5.087 4.660 -0.001 0.000 0.288 27 W C -2.609 173.886 176.519 -0.040 0.000 0.959 27 W CA -1.744 55.484 57.345 -0.196 0.000 1.784 27 W CB 0.298 29.590 29.460 -0.280 0.000 1.848 27 W HN 0.075 nan 8.180 nan 0.000 0.408 28 P HA -0.166 nan 4.420 nan 0.000 0.230 28 P C 1.600 178.998 177.300 0.163 0.000 1.158 28 P CA 1.521 64.700 63.100 0.130 0.000 0.769 28 P CB 0.252 31.983 31.700 0.051 0.000 0.807 29 S N -2.229 113.593 115.700 0.203 0.000 2.501 29 S HA 0.005 4.474 4.470 -0.001 0.000 0.220 29 S C 1.119 175.840 174.600 0.203 0.000 0.997 29 S CA -0.262 58.054 58.200 0.193 0.000 0.919 29 S CB -0.812 62.513 63.200 0.208 0.000 0.778 29 S HN 0.054 nan 8.310 nan 0.000 0.523 30 Q N 1.932 121.876 119.800 0.240 0.000 2.300 30 Q HA 0.435 4.775 4.340 -0.001 0.000 0.280 30 Q C -0.381 175.777 176.000 0.263 0.000 1.033 30 Q CA -0.019 55.916 55.803 0.219 0.000 0.903 30 Q CB 0.237 29.073 28.738 0.164 0.000 1.195 30 Q HN 0.634 nan 8.270 nan 0.000 0.386 31 I N -0.436 120.301 120.570 0.280 0.000 3.002 31 I HA 0.681 4.850 4.170 -0.001 0.000 0.310 31 I C -0.842 175.517 176.117 0.404 0.000 1.087 31 I CA -0.807 60.664 61.300 0.285 0.000 1.017 31 I CB 2.459 40.548 38.000 0.150 0.000 1.226 31 I HN 0.436 nan 8.210 nan 0.000 0.443 32 S N 3.327 119.169 115.700 0.237 0.000 2.474 32 S HA 0.644 5.113 4.470 -0.001 0.000 0.321 32 S C -0.922 173.710 174.600 0.053 0.000 1.080 32 S CA -0.568 57.730 58.200 0.164 0.000 1.106 32 S CB 0.568 63.640 63.200 -0.214 0.000 0.984 32 S HN 0.727 nan 8.310 nan 0.000 0.464 33 L N 5.988 127.227 121.223 0.026 0.000 2.265 33 L HA 0.537 4.876 4.340 -0.001 0.000 0.288 33 L C -0.463 176.405 176.870 -0.003 0.000 1.058 33 L CA 0.586 55.425 54.840 -0.002 0.000 0.809 33 L CB 0.798 42.851 42.059 -0.009 0.000 1.179 33 L HN 0.742 nan 8.230 nan 0.000 0.429 34 Q N 4.400 124.251 119.800 0.085 0.000 2.394 34 Q HA 0.475 4.814 4.340 -0.001 0.000 0.273 34 Q C -1.495 174.783 176.000 0.464 0.000 1.089 34 Q CA -0.732 55.206 55.803 0.225 0.000 0.812 34 Q CB 2.476 31.317 28.738 0.172 0.000 1.353 34 Q HN 0.670 nan 8.270 nan 0.000 0.438 35 Y N -1.724 118.770 120.300 0.323 0.000 2.675 35 Y HA 0.443 4.992 4.550 -0.002 0.000 0.328 35 Y C 1.152 177.095 175.900 0.073 0.000 1.092 35 Y CA -0.921 57.341 58.100 0.269 0.000 1.190 35 Y CB 0.232 38.747 38.460 0.091 0.000 1.350 35 Y HN 0.649 nan 8.280 nan 0.000 0.525 36 S N -0.671 114.908 115.700 -0.203 0.000 2.547 36 S HA -0.093 4.376 4.470 -0.001 0.000 0.255 36 S C 0.451 174.900 174.600 -0.252 0.000 0.977 36 S CA 0.609 58.689 58.200 -0.199 0.000 0.960 36 S CB -1.667 61.467 63.200 -0.110 0.000 0.746 36 S HN 0.797 nan 8.310 nan 0.000 0.532 37 S N -0.820 114.701 115.700 -0.298 0.000 2.747 37 S HA 0.754 5.224 4.470 -0.001 0.000 0.300 37 S C -0.945 173.352 174.600 -0.505 0.000 1.121 37 S CA -1.178 56.868 58.200 -0.256 0.000 0.995 37 S CB 0.346 63.467 63.200 -0.132 0.000 1.113 37 S HN 0.487 nan 8.310 nan 0.000 0.547 38 W N -0.250 120.949 121.300 -0.169 0.000 2.666 38 W HA 0.722 5.383 4.660 0.001 0.000 0.334 38 W C -0.222 176.149 176.519 -0.247 0.000 1.051 38 W CA -0.593 56.619 57.345 -0.222 0.000 1.224 38 W CB 2.032 31.416 29.460 -0.127 0.000 1.405 38 W HN 0.971 nan 8.180 nan 0.000 0.513 39 A N 1.696 124.412 122.820 -0.172 0.000 2.371 39 A HA 0.471 4.790 4.320 -0.001 0.000 0.311 39 A C -1.504 176.137 177.584 0.095 0.000 1.068 39 A CA -0.838 51.136 52.037 -0.105 0.000 0.744 39 A CB 0.637 19.495 19.000 -0.237 0.000 1.239 39 A HN 0.766 nan 8.150 nan 0.000 0.435 40 H N 1.010 120.124 119.070 0.073 0.000 2.886 40 H HA 0.397 4.952 4.556 -0.001 0.000 0.329 40 H C 0.834 176.288 175.328 0.210 0.000 1.044 40 H CA 1.683 57.785 56.048 0.091 0.000 1.456 40 H CB 1.164 30.907 29.762 -0.031 0.000 1.464 40 H HN 0.558 nan 8.280 nan 0.000 0.573 41 T N 2.917 117.282 114.554 -0.316 0.000 2.980 41 T HA 0.250 4.599 4.350 -0.001 0.000 0.252 41 T C -0.477 174.068 174.700 -0.258 0.000 0.962 41 T CA 0.498 62.523 62.100 -0.125 0.000 0.932 41 T CB 0.172 69.063 68.868 0.039 0.000 1.188 41 T HN 0.632 nan 8.240 nan 0.000 0.500 42 c N 0.051 118.379 118.600 -0.454 0.000 3.318 42 c HA 0.798 5.367 4.570 -0.001 0.000 0.322 42 c C 0.801 174.871 174.090 -0.033 0.000 1.398 42 c CA -1.038 55.189 56.329 -0.170 0.000 1.339 42 c CB 1.212 43.660 42.510 -0.104 0.000 1.668 42 c HN 0.548 nan 8.230 nan 0.000 0.462 43 G N -0.302 108.583 108.800 0.142 0.000 2.557 43 G HA2 0.797 4.756 3.960 -0.001 0.000 0.302 43 G HA3 0.797 4.756 3.960 -0.001 0.000 0.302 43 G C -0.245 174.729 174.900 0.122 0.000 1.311 43 G CA 0.200 45.446 45.100 0.244 0.000 1.030 43 G HN 1.466 nan 8.290 nan 0.000 0.509 44 G N -2.503 106.377 108.800 0.134 0.000 2.506 44 G HA2 0.533 4.492 3.960 -0.001 0.000 0.292 44 G HA3 0.533 4.492 3.960 -0.001 0.000 0.292 44 G C -1.428 173.530 174.900 0.098 0.000 1.425 44 G CA -0.362 44.789 45.100 0.086 0.000 0.788 44 G HN 0.726 nan 8.290 nan 0.000 0.490 45 T N 0.625 115.230 114.554 0.084 0.000 2.879 45 T HA 0.446 4.796 4.350 -0.001 0.000 0.290 45 T C -0.705 174.059 174.700 0.107 0.000 0.993 45 T CA -0.398 61.759 62.100 0.095 0.000 0.975 45 T CB 1.717 70.624 68.868 0.065 0.000 0.981 45 T HN 0.592 nan 8.240 nan 0.000 0.439 46 L N 5.526 126.820 121.223 0.118 0.000 2.433 46 L HA 0.385 4.724 4.340 -0.001 0.000 0.275 46 L C 0.943 177.882 176.870 0.114 0.000 1.128 46 L CA 0.212 55.121 54.840 0.115 0.000 0.875 46 L CB -0.224 41.899 42.059 0.107 0.000 1.171 46 L HN 0.786 nan 8.230 nan 0.000 0.463 47 I N 1.036 121.681 120.570 0.125 0.000 3.939 47 I HA 0.382 4.551 4.170 -0.001 0.000 0.313 47 I C 0.454 176.636 176.117 0.107 0.000 1.274 47 I CA -0.084 61.277 61.300 0.101 0.000 1.301 47 I CB 0.013 38.055 38.000 0.070 0.000 1.105 47 I HN 0.399 nan 8.210 nan 0.000 0.427 48 R N 0.999 121.597 120.500 0.163 0.000 2.799 48 R HA 0.373 4.713 4.340 -0.001 0.000 0.270 48 R C 0.050 176.440 176.300 0.151 0.000 1.010 48 R CA -0.598 55.607 56.100 0.176 0.000 0.916 48 R CB 0.984 31.470 30.300 0.310 0.000 1.228 48 R HN 0.079 nan 8.270 nan 0.000 0.469 49 Q N 0.502 120.369 119.800 0.112 0.000 2.364 49 Q HA -0.115 4.225 4.340 -0.001 0.000 0.209 49 Q C 0.521 176.543 176.000 0.036 0.000 0.977 49 Q CA 1.636 57.479 55.803 0.067 0.000 0.885 49 Q CB 0.039 28.805 28.738 0.047 0.000 0.941 49 Q HN 0.582 nan 8.270 nan 0.000 0.464 50 N N -2.522 116.201 118.700 0.039 0.000 2.240 50 N HA 0.126 4.865 4.740 -0.001 0.000 0.240 50 N C -1.054 174.295 175.510 -0.268 0.000 1.277 50 N CA -0.434 52.545 53.050 -0.118 0.000 0.873 50 N CB 0.524 38.900 38.487 -0.187 0.000 1.222 50 N HN -0.001 nan 8.380 nan 0.000 0.507 51 W N 1.012 122.310 121.300 -0.003 0.000 2.883 51 W HA 0.607 5.267 4.660 -0.001 0.000 0.335 51 W C -1.005 175.516 176.519 0.004 0.000 1.083 51 W CA -0.732 56.609 57.345 -0.007 0.000 1.233 51 W CB 1.995 31.443 29.460 -0.020 0.000 1.412 51 W HN -0.308 nan 8.180 nan 0.000 0.490 52 V N 4.551 124.635 119.914 0.283 0.000 2.656 52 V HA 0.456 4.576 4.120 -0.001 0.000 0.307 52 V C -0.332 175.869 176.094 0.179 0.000 1.051 52 V CA -1.137 61.270 62.300 0.179 0.000 0.893 52 V CB 1.890 33.776 31.823 0.104 0.000 0.999 52 V HN 0.601 nan 8.190 nan 0.000 0.426 53 M N 4.286 123.963 119.600 0.128 0.000 2.238 53 M HA 0.668 5.148 4.480 -0.001 0.000 0.350 53 M C -0.427 175.907 176.300 0.056 0.000 1.138 53 M CA 0.384 55.744 55.300 0.101 0.000 1.040 53 M CB 1.583 34.232 32.600 0.082 0.000 1.639 53 M HN 0.833 nan 8.290 nan 0.000 0.451 54 T N 2.591 117.159 114.554 0.024 0.000 2.645 54 T HA 0.790 5.140 4.350 -0.001 0.000 0.300 54 T C -1.566 173.058 174.700 -0.126 0.000 1.210 54 T CA -0.376 61.699 62.100 -0.041 0.000 1.034 54 T CB 1.339 70.184 68.868 -0.039 0.000 1.537 54 T HN 0.831 nan 8.240 nan 0.000 0.492 55 A N 0.447 123.126 122.820 -0.234 0.000 2.316 55 A HA 0.739 5.058 4.320 -0.001 0.000 0.284 55 A C 1.474 178.757 177.584 -0.502 0.000 1.115 55 A CA 0.269 52.068 52.037 -0.397 0.000 0.812 55 A CB 0.315 18.983 19.000 -0.553 0.000 1.064 55 A HN 1.193 nan 8.150 nan 0.000 0.489 56 A N 1.025 123.437 122.820 -0.679 0.000 1.902 56 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 56 A C 1.764 178.884 177.584 -0.773 0.000 1.181 56 A CA 1.733 53.254 52.037 -0.861 0.000 0.623 56 A CB -1.089 17.006 19.000 -1.509 0.000 0.818 56 A HN 1.108 nan 8.150 nan 0.000 0.443 57 H N -1.899 116.711 119.070 -0.767 0.000 2.568 57 H HA -0.055 4.501 4.556 -0.001 0.000 0.281 57 H C 1.598 176.873 175.328 -0.088 0.000 1.028 57 H CA 1.189 57.116 56.048 -0.201 0.000 1.199 57 H CB -0.494 29.283 29.762 0.024 0.000 1.352 57 H HN 0.439 nan 8.280 nan 0.000 0.605 58 c N 0.985 119.373 118.600 -0.354 0.000 2.507 58 c HA 0.055 4.624 4.570 -0.001 0.000 0.280 58 c C 2.216 176.247 174.090 -0.098 0.000 1.345 58 c CA 0.493 56.700 56.329 -0.203 0.000 1.736 58 c CB -0.127 42.228 42.510 -0.259 0.000 2.060 58 c HN 0.644 nan 8.230 nan 0.000 0.498 59 V N -2.359 117.496 119.914 -0.097 0.000 2.982 59 V HA 0.328 4.447 4.120 -0.001 0.000 0.368 59 V C 0.577 176.679 176.094 0.014 0.000 1.350 59 V CA 0.475 62.758 62.300 -0.028 0.000 1.251 59 V CB -0.535 31.278 31.823 -0.017 0.000 1.284 59 V HN 0.169 nan 8.190 nan 0.000 0.533 60 D N 1.779 122.205 120.400 0.044 0.000 2.347 60 D HA 0.086 4.725 4.640 -0.001 0.000 0.215 60 D C 0.878 177.242 176.300 0.107 0.000 0.976 60 D CA 0.563 54.645 54.000 0.137 0.000 0.884 60 D CB 0.313 41.261 40.800 0.246 0.000 0.915 60 D HN 0.493 nan 8.370 nan 0.000 0.526 61 R N -0.054 120.481 120.500 0.058 0.000 2.787 61 R HA 0.413 4.753 4.340 -0.001 0.000 0.271 61 R C -0.064 176.258 176.300 0.035 0.000 0.993 61 R CA -0.567 55.555 56.100 0.037 0.000 0.993 61 R CB 0.469 30.768 30.300 -0.001 0.000 1.155 61 R HN -0.211 nan 8.270 nan 0.000 0.486 62 E N 1.295 121.515 120.200 0.033 0.000 2.346 62 E HA 0.124 4.473 4.350 -0.001 0.000 0.317 62 E C -0.587 176.036 176.600 0.037 0.000 1.404 62 E CA 0.048 56.470 56.400 0.036 0.000 1.534 62 E CB -0.261 29.457 29.700 0.031 0.000 1.309 62 E HN 0.086 nan 8.360 nan 0.000 0.499 63 L N 0.089 121.340 121.223 0.046 0.000 2.358 63 L HA 0.434 4.773 4.340 -0.001 0.000 0.268 63 L C 0.738 177.669 176.870 0.101 0.000 1.032 63 L CA -0.437 54.445 54.840 0.071 0.000 0.805 63 L CB 1.530 43.628 42.059 0.065 0.000 1.253 63 L HN 0.063 nan 8.230 nan 0.000 0.452 64 T N 1.551 116.178 114.554 0.121 0.000 2.902 64 T HA 0.845 5.194 4.350 -0.001 0.000 0.280 64 T C -0.462 174.416 174.700 0.297 0.000 0.992 64 T CA -0.552 61.640 62.100 0.153 0.000 1.015 64 T CB 1.200 70.119 68.868 0.086 0.000 1.044 64 T HN 0.712 nan 8.240 nan 0.000 0.520 65 R N -1.138 119.411 120.500 0.082 0.000 3.062 65 R HA 0.540 4.880 4.340 -0.001 0.000 0.279 65 R C -2.502 173.729 176.300 -0.115 0.000 1.003 65 R CA -0.912 55.094 56.100 -0.157 0.000 0.872 65 R CB 0.294 30.226 30.300 -0.614 0.000 1.280 65 R HN 0.383 nan 8.270 nan 0.000 0.516 66 V N 1.777 121.624 119.914 -0.112 0.000 2.513 66 V HA 0.580 4.699 4.120 -0.001 0.000 0.299 66 V C -0.614 175.399 176.094 -0.135 0.000 1.035 66 V CA -0.750 61.502 62.300 -0.081 0.000 0.889 66 V CB 1.991 33.789 31.823 -0.040 0.000 0.988 66 V HN 0.542 nan 8.190 nan 0.000 0.440 67 V N 5.457 125.280 119.914 -0.150 0.000 2.378 67 V HA 0.503 4.622 4.120 -0.001 0.000 0.288 67 V C -0.127 175.870 176.094 -0.163 0.000 1.016 67 V CA -0.608 61.518 62.300 -0.290 0.000 0.840 67 V CB 1.666 33.263 31.823 -0.377 0.000 0.994 67 V HN 0.728 nan 8.190 nan 0.000 0.431 68 V N 1.751 121.570 119.914 -0.160 0.000 2.732 68 V HA 0.995 5.115 4.120 -0.001 0.000 0.310 68 V C 0.961 177.029 176.094 -0.044 0.000 1.053 68 V CA 0.151 62.430 62.300 -0.035 0.000 0.957 68 V CB 1.129 32.950 31.823 -0.004 0.000 1.018 68 V HN 1.531 nan 8.190 nan 0.000 0.452 69 G N 1.612 110.450 108.800 0.063 0.000 2.176 69 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.252 69 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.252 69 G C -0.075 174.852 174.900 0.045 0.000 1.024 69 G CA 0.618 45.762 45.100 0.073 0.000 0.755 69 G HN 1.414 nan 8.290 nan 0.000 0.507 70 E N -1.107 119.169 120.200 0.126 0.000 2.266 70 E HA 0.690 5.040 4.350 -0.001 0.000 0.277 70 E C 0.785 177.655 176.600 0.450 0.000 1.018 70 E CA -0.629 55.867 56.400 0.162 0.000 0.840 70 E CB 0.841 30.547 29.700 0.011 0.000 1.082 70 E HN 0.390 nan 8.360 nan 0.000 0.395 71 H N 2.433 121.668 119.070 0.275 0.000 2.312 71 H HA 0.322 4.878 4.556 -0.001 0.000 0.215 71 H C -0.602 174.965 175.328 0.398 0.000 0.870 71 H CA -0.047 56.206 56.048 0.343 0.000 0.982 71 H CB 0.521 30.379 29.762 0.161 0.000 1.330 71 H HN 0.389 nan 8.280 nan 0.000 0.399 72 N N 1.533 120.327 118.700 0.157 0.000 2.476 72 N HA 0.104 4.843 4.740 -0.001 0.000 0.257 72 N C 0.792 176.286 175.510 -0.027 0.000 0.970 72 N CA -0.068 53.017 53.050 0.058 0.000 0.938 72 N CB 1.018 39.550 38.487 0.074 0.000 1.144 72 N HN 0.394 nan 8.380 nan 0.000 0.500 73 L N 3.127 124.262 121.223 -0.148 0.000 2.081 73 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 73 L C 1.148 177.949 176.870 -0.116 0.000 1.080 73 L CA 1.494 56.165 54.840 -0.281 0.000 0.754 73 L CB -0.131 41.684 42.059 -0.407 0.000 0.893 73 L HN 0.558 nan 8.230 nan 0.000 0.433 74 N N -1.688 116.980 118.700 -0.053 0.000 2.368 74 N HA -0.029 4.710 4.740 -0.001 0.000 0.178 74 N C 0.593 176.104 175.510 0.002 0.000 1.021 74 N CA 0.144 53.184 53.050 -0.018 0.000 0.875 74 N CB 0.146 38.630 38.487 -0.005 0.000 1.020 74 N HN 0.193 nan 8.380 nan 0.000 0.433 75 Q N 0.582 120.389 119.800 0.012 0.000 2.260 75 Q HA 0.277 4.617 4.340 -0.001 0.000 0.242 75 Q C -0.876 175.141 176.000 0.029 0.000 0.932 75 Q CA -0.429 55.388 55.803 0.023 0.000 0.891 75 Q CB 0.938 29.696 28.738 0.033 0.000 1.222 75 Q HN 0.116 nan 8.270 nan 0.000 0.453 76 N N 0.519 119.237 118.700 0.030 0.000 2.414 76 N HA 0.106 4.846 4.740 -0.001 0.000 0.256 76 N C -0.484 175.038 175.510 0.020 0.000 1.029 76 N CA 0.103 53.175 53.050 0.037 0.000 0.948 76 N CB 0.561 39.070 38.487 0.038 0.000 1.102 76 N HN 0.524 nan 8.380 nan 0.000 0.496 77 N N 2.433 121.139 118.700 0.009 0.000 2.446 77 N HA 0.124 4.864 4.740 -0.001 0.000 0.179 77 N C 0.871 176.339 175.510 -0.070 0.000 1.054 77 N CA 0.551 53.588 53.050 -0.021 0.000 0.905 77 N CB 0.323 38.796 38.487 -0.022 0.000 0.973 77 N HN 0.733 nan 8.380 nan 0.000 0.448 78 G N -0.048 108.718 108.800 -0.056 0.000 2.157 78 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.248 78 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.248 78 G C 0.852 175.678 174.900 -0.124 0.000 0.979 78 G CA 0.885 45.946 45.100 -0.066 0.000 0.650 78 G HN 0.476 nan 8.290 nan 0.000 0.529 79 T N -2.291 112.152 114.554 -0.185 0.000 3.004 79 T HA 0.457 4.806 4.350 -0.001 0.000 0.266 79 T C 0.539 175.147 174.700 -0.153 0.000 0.986 79 T CA 0.644 62.584 62.100 -0.267 0.000 0.902 79 T CB 0.818 69.315 68.868 -0.619 0.000 1.118 79 T HN 0.367 nan 8.240 nan 0.000 0.522 80 E N 1.899 122.016 120.200 -0.139 0.000 2.392 80 E HA 0.477 4.827 4.350 -0.001 0.000 0.259 80 E C -0.332 176.136 176.600 -0.221 0.000 1.108 80 E CA -0.010 56.248 56.400 -0.237 0.000 0.916 80 E CB 0.428 29.888 29.700 -0.399 0.000 0.989 80 E HN 0.430 nan 8.360 nan 0.000 0.432 81 Q N 1.265 120.866 119.800 -0.332 0.000 2.274 81 Q HA 0.313 4.652 4.340 -0.001 0.000 0.268 81 Q C -1.466 174.336 176.000 -0.330 0.000 1.015 81 Q CA -0.540 55.149 55.803 -0.189 0.000 0.775 81 Q CB 1.398 30.086 28.738 -0.083 0.000 1.256 81 Q HN 0.496 nan 8.270 nan 0.000 0.442 82 Y N 1.169 121.408 120.300 -0.102 0.000 2.353 82 Y HA 0.501 5.051 4.550 -0.001 0.000 0.340 82 Y C -0.099 175.713 175.900 -0.147 0.000 0.972 82 Y CA -0.759 57.244 58.100 -0.162 0.000 1.157 82 Y CB 1.173 39.505 38.460 -0.213 0.000 1.157 82 Y HN 0.262 nan 8.280 nan 0.000 0.495 83 V N 2.432 122.320 119.914 -0.044 0.000 2.735 83 V HA 0.728 4.847 4.120 -0.001 0.000 0.310 83 V C 0.412 176.458 176.094 -0.081 0.000 1.061 83 V CA -1.139 61.128 62.300 -0.054 0.000 0.913 83 V CB 1.859 33.648 31.823 -0.056 0.000 1.005 83 V HN 0.916 nan 8.190 nan 0.000 0.428 84 G N 1.643 110.405 108.800 -0.063 0.000 2.507 84 G HA2 0.502 4.461 3.960 -0.001 0.000 0.271 84 G HA3 0.502 4.461 3.960 -0.001 0.000 0.271 84 G C -0.629 174.245 174.900 -0.043 0.000 1.189 84 G CA -0.436 44.636 45.100 -0.046 0.000 0.859 84 G HN 0.588 nan 8.290 nan 0.000 0.542 85 V N 1.479 121.382 119.914 -0.017 0.000 2.368 85 V HA 0.125 4.244 4.120 -0.001 0.000 0.266 85 V C 1.254 177.326 176.094 -0.036 0.000 1.045 85 V CA -0.137 62.144 62.300 -0.032 0.000 0.899 85 V CB 0.930 32.755 31.823 0.004 0.000 1.006 85 V HN 1.017 nan 8.190 nan 0.000 0.470 86 Q N 4.857 124.606 119.800 -0.085 0.000 2.049 86 Q HA -0.039 4.300 4.340 -0.001 0.000 0.198 86 Q C 0.610 176.571 176.000 -0.065 0.000 0.971 86 Q CA 1.237 56.991 55.803 -0.081 0.000 0.833 86 Q CB 0.366 29.029 28.738 -0.127 0.000 0.896 86 Q HN 0.822 nan 8.270 nan 0.000 0.434 87 K N -0.799 119.545 120.400 -0.093 0.000 2.508 87 K HA 0.534 4.854 4.320 -0.001 0.000 0.260 87 K C -1.406 175.198 176.600 0.007 0.000 0.949 87 K CA -0.688 55.578 56.287 -0.035 0.000 0.834 87 K CB 1.644 34.129 32.500 -0.025 0.000 1.365 87 K HN -0.000 nan 8.250 nan 0.000 0.437 88 I N 2.481 123.087 120.570 0.061 0.000 2.410 88 I HA 0.280 4.450 4.170 -0.001 0.000 0.286 88 I C -1.070 175.135 176.117 0.146 0.000 1.009 88 I CA -1.299 60.062 61.300 0.102 0.000 1.111 88 I CB 2.120 40.167 38.000 0.079 0.000 1.262 88 I HN 0.364 nan 8.210 nan 0.000 0.443 89 V N 7.413 127.453 119.914 0.209 0.000 2.293 89 V HA 0.303 4.422 4.120 -0.001 0.000 0.275 89 V C 0.222 176.522 176.094 0.343 0.000 1.021 89 V CA -0.638 61.811 62.300 0.249 0.000 0.815 89 V CB 1.446 33.400 31.823 0.218 0.000 1.025 89 V HN 0.395 nan 8.190 nan 0.000 0.448 90 V N 3.861 123.939 119.914 0.273 0.000 2.686 90 V HA 0.256 4.375 4.120 -0.001 0.000 0.295 90 V C 0.613 176.878 176.094 0.285 0.000 1.057 90 V CA -0.655 61.780 62.300 0.226 0.000 1.012 90 V CB 1.331 33.249 31.823 0.158 0.000 1.006 90 V HN 0.806 nan 8.190 nan 0.000 0.477 91 H N 5.807 124.876 119.070 -0.003 0.000 2.964 91 H HA 0.064 4.620 4.556 -0.001 0.000 0.328 91 H C -1.781 173.582 175.328 0.058 0.000 1.030 91 H CA -1.159 54.754 56.048 -0.226 0.000 1.445 91 H CB 1.709 31.150 29.762 -0.535 0.000 1.449 91 H HN 0.378 nan 8.280 nan 0.000 0.581 92 P HA -0.142 nan 4.420 nan 0.000 0.219 92 P C 0.480 177.761 177.300 -0.033 0.000 1.146 92 P CA 1.293 64.374 63.100 -0.031 0.000 0.808 92 P CB -0.044 31.614 31.700 -0.070 0.000 0.779 93 Y N -2.853 117.456 120.300 0.015 0.000 2.490 93 Y HA 0.071 4.620 4.550 -0.001 0.000 0.281 93 Y C 1.137 176.935 175.900 -0.170 0.000 1.174 93 Y CA -0.547 57.377 58.100 -0.294 0.000 1.295 93 Y CB -0.319 37.496 38.460 -1.074 0.000 1.062 93 Y HN 0.062 nan 8.280 nan 0.000 0.522 94 W N 2.415 123.754 121.300 0.064 0.000 2.251 94 W HA 0.068 4.727 4.660 -0.002 0.000 0.327 94 W C -0.715 175.829 176.519 0.042 0.000 1.361 94 W CA -0.051 57.354 57.345 0.100 0.000 1.234 94 W CB 0.537 30.055 29.460 0.096 0.000 1.212 94 W HN 0.031 nan 8.180 nan 0.000 0.557 95 N N 4.055 122.216 118.700 -0.898 0.000 2.479 95 N HA 0.138 4.877 4.740 -0.001 0.000 0.261 95 N C 0.867 175.589 175.510 -1.313 0.000 0.979 95 N CA -0.102 52.455 53.050 -0.822 0.000 0.930 95 N CB 1.434 39.661 38.487 -0.433 0.000 1.172 95 N HN 0.402 nan 8.380 nan 0.000 0.499 96 T N 2.149 116.165 114.554 -0.897 0.000 2.616 96 T HA -0.283 4.066 4.350 -0.001 0.000 0.261 96 T C 0.579 175.073 174.700 -0.343 0.000 1.105 96 T CA 2.405 64.235 62.100 -0.450 0.000 1.159 96 T CB -0.473 68.325 68.868 -0.116 0.000 0.856 96 T HN 0.635 nan 8.240 nan 0.000 0.449 97 D N 1.031 121.249 120.400 -0.304 0.000 2.077 97 D HA -0.018 4.622 4.640 -0.001 0.000 0.193 97 D C 1.388 177.540 176.300 -0.248 0.000 0.989 97 D CA 1.009 54.890 54.000 -0.198 0.000 0.831 97 D CB -0.148 40.559 40.800 -0.155 0.000 0.979 97 D HN 0.385 nan 8.370 nan 0.000 0.449 98 D N -1.114 119.082 120.400 -0.340 0.000 2.126 98 D HA 0.071 4.711 4.640 -0.001 0.000 0.240 98 D C 1.233 177.409 176.300 -0.205 0.000 1.316 98 D CA 1.404 55.233 54.000 -0.286 0.000 0.945 98 D CB 0.317 40.974 40.800 -0.238 0.000 1.301 98 D HN 0.247 nan 8.370 nan 0.000 0.537 99 A N -1.543 121.273 122.820 -0.007 0.000 3.797 99 A HA -0.061 4.258 4.320 -0.001 0.000 0.251 99 A C 1.066 178.718 177.584 0.114 0.000 0.963 99 A CA 1.686 53.762 52.037 0.065 0.000 1.494 99 A CB -1.914 17.127 19.000 0.068 0.000 0.978 99 A HN 1.751 nan 8.150 nan 0.000 0.821 100 G N -3.141 105.745 108.800 0.143 0.000 2.500 100 G HA2 0.261 4.220 3.960 -0.001 0.000 0.209 100 G HA3 0.261 4.220 3.960 -0.001 0.000 0.209 100 G C 0.321 175.352 174.900 0.219 0.000 1.283 100 G CA 0.544 45.668 45.100 0.041 0.000 0.960 100 G HN 1.899 nan 8.290 nan 0.000 0.528 101 Y N -1.598 118.761 120.300 0.098 0.000 4.409 101 Y HA -0.172 4.377 4.550 -0.001 0.000 0.228 101 Y C 0.939 176.795 175.900 -0.073 0.000 1.108 101 Y CA 1.074 59.117 58.100 -0.095 0.000 1.955 101 Y CB -1.660 36.800 38.460 -0.001 0.000 1.615 101 Y HN 0.734 nan 8.280 nan 0.000 0.665 102 D N 1.678 122.090 120.400 0.020 0.000 2.545 102 D HA 0.453 5.092 4.640 -0.001 0.000 0.227 102 D C -0.053 176.010 176.300 -0.395 0.000 1.150 102 D CA 0.497 54.347 54.000 -0.249 0.000 1.046 102 D CB -0.353 40.418 40.800 -0.048 0.000 1.098 102 D HN 0.466 nan 8.370 nan 0.000 0.502 103 I N 0.810 121.108 120.570 -0.453 0.000 2.842 103 I HA 0.627 4.797 4.170 -0.001 0.000 0.297 103 I C -1.917 174.076 176.117 -0.206 0.000 1.380 103 I CA -0.516 60.563 61.300 -0.369 0.000 1.018 103 I CB 1.688 39.360 38.000 -0.547 0.000 1.311 103 I HN 0.237 nan 8.210 nan 0.000 0.439 104 A N 6.855 129.677 122.820 0.004 0.000 2.606 104 A HA 0.850 5.170 4.320 -0.001 0.000 0.293 104 A C -2.190 175.550 177.584 0.259 0.000 1.082 104 A CA -0.551 51.606 52.037 0.199 0.000 0.685 104 A CB 1.774 20.789 19.000 0.026 0.000 1.284 104 A HN 0.605 nan 8.150 nan 0.000 0.408 105 L N 0.908 122.315 121.223 0.307 0.000 2.362 105 L HA 0.642 4.981 4.340 -0.001 0.000 0.271 105 L C -1.116 175.956 176.870 0.336 0.000 1.002 105 L CA -0.546 54.462 54.840 0.281 0.000 0.818 105 L CB 1.888 44.025 42.059 0.130 0.000 1.298 105 L HN 0.609 nan 8.230 nan 0.000 0.420 106 L N 3.196 124.608 121.223 0.315 0.000 2.349 106 L HA 0.555 4.894 4.340 -0.001 0.000 0.278 106 L C -0.185 176.644 176.870 -0.069 0.000 0.996 106 L CA -0.515 54.404 54.840 0.132 0.000 0.825 106 L CB 1.810 43.907 42.059 0.064 0.000 1.243 106 L HN 0.570 nan 8.230 nan 0.000 0.412 107 R N 3.870 124.112 120.500 -0.430 0.000 2.265 107 R HA 0.506 4.846 4.340 -0.001 0.000 0.314 107 R C -0.828 175.190 176.300 -0.471 0.000 1.053 107 R CA -0.525 54.987 56.100 -0.980 0.000 0.931 107 R CB 0.685 30.296 30.300 -1.148 0.000 1.024 107 R HN 0.609 nan 8.270 nan 0.000 0.457 108 L N 3.793 124.773 121.223 -0.406 0.000 2.395 108 L HA 0.236 4.575 4.340 -0.001 0.000 0.269 108 L C 1.513 178.264 176.870 -0.199 0.000 1.133 108 L CA -0.325 54.383 54.840 -0.220 0.000 0.812 108 L CB 1.305 43.274 42.059 -0.150 0.000 1.125 108 L HN 0.801 nan 8.230 nan 0.000 0.452 109 A N 2.183 124.927 122.820 -0.128 0.000 2.067 109 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 109 A C 0.701 178.234 177.584 -0.084 0.000 1.158 109 A CA 1.154 53.132 52.037 -0.098 0.000 0.661 109 A CB -0.117 18.848 19.000 -0.060 0.000 0.801 109 A HN 0.798 nan 8.150 nan 0.000 0.452 110 Q N -1.355 118.395 119.800 -0.082 0.000 2.379 110 Q HA 0.507 4.846 4.340 -0.001 0.000 0.278 110 Q C -0.977 174.985 176.000 -0.062 0.000 1.068 110 Q CA -0.321 55.446 55.803 -0.061 0.000 0.816 110 Q CB 2.157 30.872 28.738 -0.038 0.000 1.387 110 Q HN 0.162 nan 8.270 nan 0.000 0.413 111 S N 0.796 116.469 115.700 -0.046 0.000 2.523 111 S HA 0.396 4.865 4.470 -0.001 0.000 0.275 111 S C 0.066 174.657 174.600 -0.015 0.000 1.281 111 S CA -0.750 57.432 58.200 -0.030 0.000 1.050 111 S CB 0.370 63.562 63.200 -0.014 0.000 0.937 111 S HN 0.460 nan 8.310 nan 0.000 0.492 112 V N 2.039 121.949 119.914 -0.007 0.000 3.083 112 V HA 0.553 4.672 4.120 -0.001 0.000 0.306 112 V C 0.294 176.396 176.094 0.013 0.000 1.077 112 V CA -0.563 61.737 62.300 0.001 0.000 1.073 112 V CB 0.746 32.571 31.823 0.003 0.000 1.081 112 V HN 0.684 nan 8.190 nan 0.000 0.474 113 T N 4.475 119.039 114.554 0.017 0.000 2.767 113 T HA 0.559 4.908 4.350 -0.001 0.000 0.288 113 T C -0.104 174.616 174.700 0.033 0.000 0.963 113 T CA -0.205 61.909 62.100 0.023 0.000 1.019 113 T CB 0.517 69.400 68.868 0.024 0.000 0.923 113 T HN 0.589 nan 8.240 nan 0.000 0.468 114 L N 4.748 125.989 121.223 0.031 0.000 2.350 114 L HA 0.534 4.874 4.340 -0.001 0.000 0.275 114 L C 0.527 177.413 176.870 0.027 0.000 1.099 114 L CA -0.556 54.303 54.840 0.033 0.000 0.808 114 L CB 0.520 42.595 42.059 0.027 0.000 1.149 114 L HN 0.799 nan 8.230 nan 0.000 0.442 115 N N -1.224 117.491 118.700 0.024 0.000 3.517 115 N HA 0.103 4.843 4.740 -0.001 0.000 0.329 115 N C 0.088 175.558 175.510 -0.067 0.000 1.569 115 N CA -0.218 52.831 53.050 -0.001 0.000 0.852 115 N CB 0.303 38.821 38.487 0.052 0.000 1.955 115 N HN 0.297 nan 8.380 nan 0.000 0.555 116 S N -2.160 113.418 115.700 -0.203 0.000 2.561 116 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 116 S C 0.330 174.669 174.600 -0.434 0.000 0.977 116 S CA 0.480 58.461 58.200 -0.365 0.000 0.926 116 S CB -0.774 62.124 63.200 -0.502 0.000 0.769 116 S HN 0.539 nan 8.310 nan 0.000 0.533 117 Y N 0.663 120.956 120.300 -0.012 0.000 2.442 117 Y HA 0.497 5.046 4.550 -0.001 0.000 0.250 117 Y C 0.299 176.213 175.900 0.024 0.000 1.113 117 Y CA -0.567 57.533 58.100 0.000 0.000 1.273 117 Y CB 0.667 39.129 38.460 0.003 0.000 1.138 117 Y HN 0.104 nan 8.280 nan 0.000 0.522 118 V N 2.046 122.043 119.914 0.138 0.000 2.419 118 V HA 0.412 4.532 4.120 -0.001 0.000 0.287 118 V C -0.663 175.471 176.094 0.066 0.000 1.017 118 V CA -0.759 61.604 62.300 0.105 0.000 0.844 118 V CB 1.334 33.213 31.823 0.094 0.000 1.011 118 V HN 0.006 nan 8.190 nan 0.000 0.429 119 Q N 3.115 122.957 119.800 0.071 0.000 2.495 119 Q HA 0.635 4.974 4.340 -0.001 0.000 0.287 119 Q C -1.006 175.042 176.000 0.080 0.000 1.078 119 Q CA -0.811 55.027 55.803 0.058 0.000 0.793 119 Q CB 3.330 32.091 28.738 0.039 0.000 1.459 119 Q HN 0.575 nan 8.270 nan 0.000 0.422 120 L N 0.601 121.868 121.223 0.073 0.000 2.371 120 L HA 0.465 4.805 4.340 -0.001 0.000 0.272 120 L C 0.962 177.892 176.870 0.099 0.000 1.124 120 L CA -0.526 54.364 54.840 0.084 0.000 0.816 120 L CB 0.598 42.700 42.059 0.071 0.000 1.129 120 L HN 0.645 nan 8.230 nan 0.000 0.448 121 G N 1.288 110.155 108.800 0.112 0.000 2.467 121 G HA2 0.392 4.351 3.960 -0.001 0.000 0.257 121 G HA3 0.392 4.351 3.960 -0.001 0.000 0.257 121 G C -0.434 174.528 174.900 0.104 0.000 1.227 121 G CA -0.369 44.811 45.100 0.133 0.000 0.835 121 G HN 0.500 nan 8.290 nan 0.000 0.556 122 V N 3.050 123.036 119.914 0.120 0.000 2.407 122 V HA 0.637 4.756 4.120 -0.001 0.000 0.278 122 V C 0.038 176.167 176.094 0.059 0.000 1.037 122 V CA -0.942 61.410 62.300 0.085 0.000 0.900 122 V CB 0.557 32.436 31.823 0.093 0.000 0.983 122 V HN 0.525 nan 8.190 nan 0.000 0.459 123 L N 7.841 129.075 121.223 0.018 0.000 2.399 123 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 123 L C -1.670 175.155 176.870 -0.074 0.000 1.114 123 L CA -1.724 53.097 54.840 -0.032 0.000 0.804 123 L CB 1.496 43.542 42.059 -0.021 0.000 1.146 123 L HN 0.559 nan 8.230 nan 0.000 0.451 124 P HA 0.171 nan 4.420 nan 0.000 0.277 124 P C -0.973 176.268 177.300 -0.099 0.000 1.271 124 P CA -0.766 62.212 63.100 -0.202 0.000 0.795 124 P CB 0.853 32.237 31.700 -0.527 0.000 1.101 125 R N 0.294 120.759 120.500 -0.059 0.000 2.490 125 R HA 0.393 4.733 4.340 -0.001 0.000 0.280 125 R C -0.004 176.274 176.300 -0.038 0.000 1.077 125 R CA -0.394 55.686 56.100 -0.033 0.000 1.065 125 R CB 0.306 30.597 30.300 -0.014 0.000 1.003 125 R HN 0.619 nan 8.270 nan 0.000 0.470 126 A N 2.249 125.051 122.820 -0.030 0.000 2.587 126 A HA 0.249 4.568 4.320 -0.001 0.000 0.235 126 A C 1.315 178.877 177.584 -0.036 0.000 1.044 126 A CA 0.959 52.977 52.037 -0.031 0.000 0.754 126 A CB -0.396 18.590 19.000 -0.024 0.000 0.968 126 A HN 1.124 nan 8.150 nan 0.000 0.509 127 G N 1.685 110.456 108.800 -0.048 0.000 2.212 127 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.266 127 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.266 127 G C 0.544 175.426 174.900 -0.030 0.000 0.978 127 G CA 0.717 45.788 45.100 -0.049 0.000 0.632 127 G HN 1.366 nan 8.290 nan 0.000 0.537 128 T N 2.589 117.134 114.554 -0.014 0.000 2.793 128 T HA 0.430 4.780 4.350 -0.001 0.000 0.289 128 T C 0.518 175.246 174.700 0.047 0.000 0.956 128 T CA 0.424 62.538 62.100 0.023 0.000 1.177 128 T CB 0.700 69.597 68.868 0.049 0.000 0.897 128 T HN 0.259 nan 8.240 nan 0.000 0.533 129 I N 4.508 125.097 120.570 0.032 0.000 2.404 129 I HA 0.376 4.546 4.170 -0.001 0.000 0.293 129 I C 0.257 176.384 176.117 0.017 0.000 0.992 129 I CA -0.777 60.537 61.300 0.023 0.000 1.149 129 I CB 1.526 39.522 38.000 -0.007 0.000 1.315 129 I HN 0.466 nan 8.210 nan 0.000 0.446 130 L N 4.375 125.597 121.223 -0.001 0.000 2.357 130 L HA 0.556 4.896 4.340 -0.001 0.000 0.273 130 L C 0.851 177.695 176.870 -0.043 0.000 1.080 130 L CA -0.594 54.216 54.840 -0.050 0.000 0.803 130 L CB 1.405 43.383 42.059 -0.136 0.000 1.174 130 L HN 0.691 nan 8.230 nan 0.000 0.443 131 A N 2.192 124.985 122.820 -0.046 0.000 2.406 131 A HA 0.094 4.414 4.320 -0.001 0.000 0.243 131 A C 0.068 177.624 177.584 -0.046 0.000 1.082 131 A CA -0.252 51.764 52.037 -0.036 0.000 0.786 131 A CB -0.010 18.972 19.000 -0.031 0.000 1.029 131 A HN 0.787 nan 8.150 nan 0.000 0.495 132 N N 0.521 119.198 118.700 -0.039 0.000 2.441 132 N HA -0.009 4.730 4.740 -0.001 0.000 0.251 132 N C 0.508 175.989 175.510 -0.048 0.000 1.242 132 N CA 1.193 54.215 53.050 -0.048 0.000 0.898 132 N CB 0.032 38.492 38.487 -0.044 0.000 1.100 132 N HN 0.729 nan 8.380 nan 0.000 0.443 133 N N 0.337 119.001 118.700 -0.060 0.000 2.735 133 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 133 N C -1.377 174.099 175.510 -0.056 0.000 1.083 133 N CA 0.752 53.768 53.050 -0.056 0.000 0.703 133 N CB -1.306 37.169 38.487 -0.021 0.000 1.005 133 N HN 0.421 nan 8.380 nan 0.000 0.550 134 S N 0.948 116.595 115.700 -0.088 0.000 2.565 134 S HA 0.345 4.815 4.470 -0.001 0.000 0.276 134 S C -2.236 172.298 174.600 -0.109 0.000 1.326 134 S CA -0.750 57.397 58.200 -0.088 0.000 1.045 134 S CB 1.257 64.380 63.200 -0.128 0.000 0.918 134 S HN 0.212 nan 8.310 nan 0.000 0.505 135 P HA 0.289 nan 4.420 nan 0.000 0.275 135 P C -0.984 176.317 177.300 0.002 0.000 1.276 135 P CA -0.148 62.982 63.100 0.049 0.000 0.782 135 P CB -0.159 31.683 31.700 0.237 0.000 0.851 136 c N 4.192 122.668 118.600 -0.206 0.000 3.080 136 c HA 0.624 5.193 4.570 -0.001 0.000 0.307 136 c C -0.795 173.128 174.090 -0.278 0.000 1.311 136 c CA -0.410 55.858 56.329 -0.102 0.000 1.533 136 c CB 1.500 43.878 42.510 -0.221 0.000 1.970 136 c HN 0.495 nan 8.230 nan 0.000 0.467 137 Y N 0.754 121.055 120.300 0.001 0.000 2.406 137 Y HA 0.646 5.195 4.550 -0.001 0.000 0.340 137 Y C -0.057 175.743 175.900 -0.166 0.000 0.975 137 Y CA -0.550 57.509 58.100 -0.068 0.000 1.056 137 Y CB 1.336 39.716 38.460 -0.133 0.000 1.210 137 Y HN 0.643 nan 8.280 nan 0.000 0.448 138 I N 3.547 124.121 120.570 0.006 0.000 2.428 138 I HA 0.616 4.785 4.170 -0.001 0.000 0.296 138 I C -0.511 175.551 176.117 -0.091 0.000 0.985 138 I CA -0.147 61.143 61.300 -0.017 0.000 1.260 138 I CB 1.057 39.121 38.000 0.107 0.000 1.389 138 I HN 0.797 nan 8.210 nan 0.000 0.484 139 T N 2.739 117.201 114.554 -0.153 0.000 2.906 139 T HA 0.948 5.297 4.350 -0.001 0.000 0.295 139 T C -0.341 174.248 174.700 -0.185 0.000 1.061 139 T CA -0.538 61.416 62.100 -0.244 0.000 1.000 139 T CB 1.865 70.489 68.868 -0.407 0.000 1.103 139 T HN 1.094 nan 8.240 nan 0.000 0.486 140 G N -0.243 108.383 108.800 -0.289 0.000 2.321 140 G HA2 0.342 4.301 3.960 -0.001 0.000 0.298 140 G HA3 0.342 4.301 3.960 -0.001 0.000 0.298 140 G C -1.194 173.520 174.900 -0.310 0.000 1.385 140 G CA -0.849 44.104 45.100 -0.245 0.000 0.856 140 G HN 0.674 nan 8.290 nan 0.000 0.584 141 W N 1.023 122.296 121.300 -0.045 0.000 3.123 141 W HA 0.376 5.035 4.660 -0.001 0.000 0.383 141 W C 1.219 177.687 176.519 -0.085 0.000 1.102 141 W CA -0.107 57.143 57.345 -0.158 0.000 1.865 141 W CB 0.795 29.987 29.460 -0.447 0.000 1.111 141 W HN 0.855 nan 8.180 nan 0.000 0.621 142 G N 1.147 110.065 108.800 0.198 0.000 2.712 142 G HA2 0.221 4.180 3.960 -0.001 0.000 0.258 142 G HA3 0.221 4.180 3.960 -0.001 0.000 0.258 142 G C 0.198 175.175 174.900 0.127 0.000 1.241 142 G CA -0.620 44.591 45.100 0.186 0.000 0.923 142 G HN -0.050 nan 8.290 nan 0.000 0.548 143 L N -0.102 121.191 121.223 0.117 0.000 2.543 143 L HA -0.002 4.338 4.340 -0.001 0.000 0.285 143 L C 1.993 178.907 176.870 0.072 0.000 1.236 143 L CA 0.596 55.490 54.840 0.090 0.000 0.871 143 L CB 0.380 42.488 42.059 0.082 0.000 1.121 143 L HN 0.792 nan 8.230 nan 0.000 0.501 144 T N -0.302 114.289 114.554 0.063 0.000 3.107 144 T HA 0.178 4.527 4.350 -0.001 0.000 0.249 144 T C 0.580 175.308 174.700 0.048 0.000 1.096 144 T CA -0.100 62.031 62.100 0.052 0.000 1.012 144 T CB 0.309 69.206 68.868 0.048 0.000 0.977 144 T HN 0.688 nan 8.240 nan 0.000 0.527 148 N N 0.204 118.930 118.700 0.042 0.000 2.741 148 N HA -0.162 4.577 4.740 -0.001 0.000 0.251 148 N C 0.641 176.175 175.510 0.041 0.000 1.112 148 N CA 1.538 54.612 53.050 0.040 0.000 0.750 148 N CB -0.907 37.599 38.487 0.032 0.000 1.119 148 N HN 0.936 nan 8.380 nan 0.000 0.561 149 G N -0.214 108.614 108.800 0.045 0.000 2.882 149 G HA2 0.506 4.466 3.960 -0.001 0.000 0.164 149 G HA3 0.506 4.466 3.960 -0.001 0.000 0.164 149 G C 0.137 175.069 174.900 0.053 0.000 1.429 149 G CA 0.149 45.276 45.100 0.045 0.000 1.059 149 G HN 0.358 nan 8.290 nan 0.000 0.581 150 Q N -1.403 118.430 119.800 0.055 0.000 2.496 150 Q HA 0.662 5.002 4.340 -0.001 0.000 0.286 150 Q C -0.784 175.259 176.000 0.072 0.000 1.103 150 Q CA -0.947 54.893 55.803 0.062 0.000 0.813 150 Q CB 1.737 30.506 28.738 0.052 0.000 1.444 150 Q HN 0.345 nan 8.270 nan 0.000 0.443 151 L N 1.067 122.339 121.223 0.081 0.000 2.473 151 L HA 0.436 4.776 4.340 -0.001 0.000 0.268 151 L C 0.249 177.167 176.870 0.081 0.000 1.215 151 L CA -0.449 54.446 54.840 0.092 0.000 0.823 151 L CB 0.549 42.662 42.059 0.090 0.000 1.099 151 L HN 0.846 nan 8.230 nan 0.000 0.483 152 A N 1.535 124.417 122.820 0.103 0.000 2.322 152 A HA 0.282 4.602 4.320 -0.001 0.000 0.269 152 A C 0.639 178.308 177.584 0.140 0.000 1.094 152 A CA -0.471 51.630 52.037 0.106 0.000 0.807 152 A CB 0.734 19.791 19.000 0.095 0.000 1.047 152 A HN 0.849 nan 8.150 nan 0.000 0.487 153 Q N 0.293 120.155 119.800 0.103 0.000 2.250 153 Q HA 0.023 4.362 4.340 -0.001 0.000 0.200 153 Q C 0.442 176.528 176.000 0.143 0.000 0.941 153 Q CA 1.314 57.163 55.803 0.078 0.000 0.872 153 Q CB -0.279 28.483 28.738 0.040 0.000 0.965 153 Q HN 0.872 nan 8.270 nan 0.000 0.480 154 T N -1.242 113.382 114.554 0.118 0.000 2.885 154 T HA 0.475 4.825 4.350 -0.001 0.000 0.285 154 T C -0.252 174.369 174.700 -0.133 0.000 1.019 154 T CA -0.982 61.101 62.100 -0.028 0.000 1.010 154 T CB 1.798 70.572 68.868 -0.156 0.000 1.022 154 T HN 0.030 nan 8.240 nan 0.000 0.466 155 L N 2.958 123.930 121.223 -0.419 0.000 2.601 155 L HA 0.190 4.529 4.340 -0.001 0.000 0.277 155 L C 0.090 176.767 176.870 -0.320 0.000 1.219 155 L CA 0.903 55.302 54.840 -0.735 0.000 0.915 155 L CB -0.077 41.612 42.059 -0.616 0.000 1.160 155 L HN 0.645 nan 8.230 nan 0.000 0.494 156 Q N 4.657 124.277 119.800 -0.300 0.000 2.248 156 Q HA 0.488 4.827 4.340 -0.001 0.000 0.263 156 Q C -1.033 174.912 176.000 -0.091 0.000 1.007 156 Q CA -0.557 55.179 55.803 -0.112 0.000 0.877 156 Q CB 2.047 30.745 28.738 -0.066 0.000 1.315 156 Q HN 0.763 nan 8.270 nan 0.000 0.454 157 Q N -0.860 118.947 119.800 0.013 0.000 2.379 157 Q HA 0.888 5.227 4.340 -0.001 0.000 0.278 157 Q C -1.776 174.313 176.000 0.148 0.000 1.068 157 Q CA -1.124 54.708 55.803 0.048 0.000 0.816 157 Q CB 2.242 31.059 28.738 0.132 0.000 1.387 157 Q HN 0.537 nan 8.270 nan 0.000 0.413 158 A N 1.540 124.472 122.820 0.188 0.000 2.520 158 A HA 0.496 4.815 4.320 -0.001 0.000 0.298 158 A C -2.146 175.546 177.584 0.178 0.000 1.051 158 A CA -0.675 51.479 52.037 0.195 0.000 0.690 158 A CB 1.344 20.407 19.000 0.104 0.000 1.281 158 A HN 0.719 nan 8.150 nan 0.000 0.402 159 Y N 2.230 122.512 120.300 -0.030 0.000 2.531 159 Y HA 0.517 5.066 4.550 -0.001 0.000 0.347 159 Y C -0.943 174.830 175.900 -0.212 0.000 1.024 159 Y CA -0.461 57.415 58.100 -0.373 0.000 1.306 159 Y CB 0.528 38.818 38.460 -0.283 0.000 1.149 159 Y HN 0.439 nan 8.280 nan 0.000 0.527 160 L N 10.600 131.444 121.223 -0.632 0.000 2.433 160 L HA 0.453 4.792 4.340 -0.001 0.000 0.256 160 L C -2.353 174.185 176.870 -0.552 0.000 1.063 160 L CA -2.160 52.412 54.840 -0.447 0.000 0.922 160 L CB 1.216 43.170 42.059 -0.175 0.000 1.238 160 L HN 0.512 nan 8.230 nan 0.000 0.466 161 P HA 0.170 nan 4.420 nan 0.000 0.274 161 P C -0.256 176.896 177.300 -0.246 0.000 1.231 161 P CA -0.279 62.541 63.100 -0.465 0.000 0.790 161 P CB 0.603 32.066 31.700 -0.395 0.000 0.951 162 T N -1.081 113.356 114.554 -0.194 0.000 2.900 162 T HA 0.275 4.624 4.350 -0.001 0.000 0.307 162 T C 0.146 174.793 174.700 -0.088 0.000 1.065 162 T CA -0.459 61.562 62.100 -0.131 0.000 1.105 162 T CB 0.120 68.910 68.868 -0.129 0.000 0.979 162 T HN 0.180 nan 8.240 nan 0.000 0.544 163 V N 3.806 123.683 119.914 -0.062 0.000 2.376 163 V HA 0.298 4.418 4.120 -0.001 0.000 0.287 163 V C -0.010 176.040 176.094 -0.074 0.000 1.015 163 V CA -1.134 61.113 62.300 -0.088 0.000 0.834 163 V CB 1.100 32.864 31.823 -0.099 0.000 1.001 163 V HN 1.143 nan 8.190 nan 0.000 0.428 164 D N 3.096 123.452 120.400 -0.074 0.000 2.378 164 D HA -0.097 4.542 4.640 -0.001 0.000 0.238 164 D C 1.101 177.396 176.300 -0.009 0.000 1.180 164 D CA -0.169 53.818 54.000 -0.022 0.000 0.895 164 D CB 0.749 41.541 40.800 -0.013 0.000 1.192 164 D HN 0.460 nan 8.370 nan 0.000 0.438 165 Y N 1.685 121.954 120.300 -0.053 0.000 2.096 165 Y HA -0.326 4.223 4.550 -0.001 0.000 0.278 165 Y C 2.481 178.358 175.900 -0.038 0.000 1.192 165 Y CA 3.024 61.102 58.100 -0.037 0.000 1.143 165 Y CB -0.770 37.673 38.460 -0.027 0.000 0.963 165 Y HN 0.534 nan 8.280 nan 0.000 0.505 166 A N 0.074 122.819 122.820 -0.125 0.000 1.908 166 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 166 A C 2.345 179.795 177.584 -0.222 0.000 1.181 166 A CA 2.247 54.174 52.037 -0.183 0.000 0.627 166 A CB -1.086 17.882 19.000 -0.053 0.000 0.818 166 A HN 0.598 nan 8.150 nan 0.000 0.445 167 I N -1.668 118.765 120.570 -0.229 0.000 2.400 167 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 167 I C 2.590 178.440 176.117 -0.446 0.000 1.109 167 I CA 0.759 61.860 61.300 -0.331 0.000 1.425 167 I CB -0.426 37.319 38.000 -0.426 0.000 1.094 167 I HN 0.482 nan 8.210 nan 0.000 0.425 168 c N 1.157 119.541 118.600 -0.360 0.000 2.425 168 c HA -0.091 4.478 4.570 -0.001 0.000 0.277 168 c C 2.439 176.520 174.090 -0.015 0.000 1.280 168 c CA 1.311 57.536 56.329 -0.174 0.000 1.744 168 c CB -1.037 41.454 42.510 -0.032 0.000 1.989 168 c HN 0.571 nan 8.230 nan 0.000 0.491 169 S N 0.663 116.226 115.700 -0.228 0.000 3.697 169 S HA 0.206 4.675 4.470 -0.001 0.000 0.207 169 S C 0.993 175.543 174.600 -0.083 0.000 1.459 169 S CA 0.692 58.771 58.200 -0.202 0.000 1.122 169 S CB -0.548 62.285 63.200 -0.613 0.000 1.311 169 S HN 0.952 nan 8.310 nan 0.000 0.487 170 S N -0.504 115.224 115.700 0.048 0.000 2.467 170 S HA -0.368 4.101 4.470 -0.001 0.000 0.339 170 S C 0.646 175.108 174.600 -0.231 0.000 1.344 170 S CA 2.121 60.278 58.200 -0.072 0.000 1.169 170 S CB -1.606 61.552 63.200 -0.069 0.000 0.926 170 S HN 0.793 nan 8.310 nan 0.000 0.678 171 Y N -1.226 119.029 120.300 -0.074 0.000 2.744 171 Y HA 0.511 5.061 4.550 -0.001 0.000 0.150 171 Y C 1.844 177.667 175.900 -0.128 0.000 0.892 171 Y CA -0.310 57.724 58.100 -0.110 0.000 1.598 171 Y CB -0.554 37.906 38.460 -0.000 0.000 1.096 171 Y HN 0.180 nan 8.280 nan 0.000 0.405 172 W N 0.502 121.929 121.300 0.211 0.000 3.211 172 W HA 0.360 5.019 4.660 -0.001 0.000 0.292 172 W C 1.207 177.780 176.519 0.090 0.000 1.268 172 W CA 0.680 58.108 57.345 0.138 0.000 1.702 172 W CB 0.012 29.575 29.460 0.171 0.000 1.092 172 W HN 0.647 nan 8.180 nan 0.000 0.643 173 G N 1.297 110.254 108.800 0.263 0.000 2.582 173 G HA2 -0.442 3.517 3.960 -0.001 0.000 0.288 173 G HA3 -0.442 3.517 3.960 -0.001 0.000 0.288 173 G C 1.102 176.089 174.900 0.144 0.000 1.247 173 G CA 1.031 46.223 45.100 0.154 0.000 0.972 173 G HN 0.334 nan 8.290 nan 0.000 0.557 174 S N -1.006 114.767 115.700 0.121 0.000 2.507 174 S HA 0.005 4.474 4.470 -0.001 0.000 0.235 174 S C 2.084 176.761 174.600 0.129 0.000 0.988 174 S CA 2.029 60.296 58.200 0.111 0.000 0.944 174 S CB -0.333 62.917 63.200 0.083 0.000 0.762 174 S HN 0.931 nan 8.310 nan 0.000 0.526 175 T N 1.833 116.490 114.554 0.170 0.000 2.759 175 T HA -0.017 4.332 4.350 -0.001 0.000 0.269 175 T C 0.859 175.636 174.700 0.129 0.000 1.042 175 T CA 1.165 63.347 62.100 0.138 0.000 1.140 175 T CB -0.354 68.658 68.868 0.241 0.000 0.864 175 T HN 0.425 nan 8.240 nan 0.000 0.455 176 V N 2.756 122.771 119.914 0.169 0.000 2.465 176 V HA 0.379 4.498 4.120 -0.001 0.000 0.279 176 V C -0.332 175.906 176.094 0.242 0.000 1.045 176 V CA -0.784 61.608 62.300 0.152 0.000 0.938 176 V CB 0.822 32.707 31.823 0.103 0.000 0.986 176 V HN 0.185 nan 8.190 nan 0.000 0.467 177 K N 4.367 124.885 120.400 0.197 0.000 2.280 177 K HA 0.340 4.659 4.320 -0.001 0.000 0.234 177 K C 0.749 177.357 176.600 0.014 0.000 1.028 177 K CA -0.830 55.550 56.287 0.154 0.000 0.882 177 K CB 0.884 33.390 32.500 0.009 0.000 1.194 177 K HN 0.657 nan 8.250 nan 0.000 0.458 178 N N 0.778 119.285 118.700 -0.322 0.000 2.453 178 N HA -0.113 4.626 4.740 -0.001 0.000 0.183 178 N C 0.599 175.945 175.510 -0.274 0.000 1.041 178 N CA 0.710 53.424 53.050 -0.561 0.000 0.900 178 N CB 0.243 38.331 38.487 -0.665 0.000 0.961 178 N HN 0.536 nan 8.380 nan 0.000 0.443 179 S N -0.475 115.105 115.700 -0.201 0.000 2.710 179 S HA 0.234 4.703 4.470 -0.001 0.000 0.224 179 S C 0.500 175.078 174.600 -0.036 0.000 0.948 179 S CA -0.253 57.852 58.200 -0.160 0.000 0.949 179 S CB -0.020 63.035 63.200 -0.241 0.000 0.778 179 S HN 0.147 nan 8.310 nan 0.000 0.498 180 M N 0.939 120.525 119.600 -0.025 0.000 2.644 180 M HA 0.557 5.036 4.480 -0.001 0.000 0.304 180 M C -1.391 174.932 176.300 0.038 0.000 1.215 180 M CA -0.766 54.542 55.300 0.014 0.000 0.871 180 M CB 2.605 35.198 32.600 -0.011 0.000 1.740 180 M HN -0.113 nan 8.290 nan 0.000 0.464 181 V N 0.600 120.553 119.914 0.066 0.000 2.555 181 V HA 0.471 4.590 4.120 -0.001 0.000 0.302 181 V C -0.872 175.302 176.094 0.133 0.000 1.038 181 V CA -0.793 61.548 62.300 0.069 0.000 0.887 181 V CB 1.836 33.665 31.823 0.011 0.000 0.991 181 V HN 0.950 nan 8.190 nan 0.000 0.434 182 c N 3.699 122.354 118.600 0.091 0.000 2.355 182 c HA 0.941 5.510 4.570 -0.001 0.000 0.332 182 c C 0.470 174.626 174.090 0.109 0.000 1.255 182 c CA -0.439 55.966 56.329 0.128 0.000 1.792 182 c CB 0.570 43.140 42.510 0.100 0.000 2.300 182 c HN 1.059 nan 8.230 nan 0.000 0.515 183 A N 2.665 125.608 122.820 0.206 0.000 2.488 183 A HA 0.882 5.202 4.320 -0.001 0.000 0.298 183 A C 0.116 177.772 177.584 0.120 0.000 1.044 183 A CA 0.519 52.611 52.037 0.092 0.000 0.693 183 A CB 0.850 19.834 19.000 -0.026 0.000 1.272 183 A HN 2.339 nan 8.150 nan 0.000 0.402 184 G N 1.278 110.092 108.800 0.023 0.000 2.520 184 G HA2 0.402 4.361 3.960 -0.001 0.000 0.248 184 G HA3 0.402 4.361 3.960 -0.001 0.000 0.248 184 G C 1.433 176.386 174.900 0.088 0.000 1.161 184 G CA 1.449 46.569 45.100 0.033 0.000 0.946 184 G HN 2.863 nan 8.290 nan 0.000 0.565 185 G N -0.391 108.468 108.800 0.099 0.000 2.132 185 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.234 185 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.234 185 G C 0.740 175.674 174.900 0.056 0.000 0.989 185 G CA 1.416 46.577 45.100 0.102 0.000 0.676 185 G HN 2.227 nan 8.290 nan 0.000 0.522 186 D N -0.057 120.370 120.400 0.045 0.000 2.349 186 D HA 0.359 4.998 4.640 -0.001 0.000 0.224 186 D C 1.745 178.053 176.300 0.015 0.000 1.029 186 D CA 0.608 54.627 54.000 0.032 0.000 0.879 186 D CB -0.589 40.235 40.800 0.039 0.000 0.906 186 D HN 1.623 nan 8.370 nan 0.000 0.528 187 G N 0.784 109.590 108.800 0.010 0.000 2.149 187 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.235 187 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.235 187 G C 0.037 174.945 174.900 0.014 0.000 1.018 187 G CA -0.182 44.918 45.100 0.000 0.000 0.728 187 G HN 0.436 nan 8.290 nan 0.000 0.508 188 R N 0.385 120.912 120.500 0.046 0.000 2.598 188 R HA 0.368 4.708 4.340 -0.001 0.000 0.266 188 R C 1.020 177.351 176.300 0.052 0.000 0.977 188 R CA 1.449 57.580 56.100 0.051 0.000 1.097 188 R CB 0.317 30.652 30.300 0.057 0.000 0.911 188 R HN 1.322 nan 8.270 nan 0.000 0.419 189 S N -0.788 114.945 115.700 0.056 0.000 2.663 189 S HA 0.512 4.981 4.470 -0.001 0.000 0.264 189 S C -0.417 174.217 174.600 0.056 0.000 1.112 189 S CA -0.808 57.429 58.200 0.061 0.000 0.823 189 S CB 0.569 63.805 63.200 0.059 0.000 1.111 189 S HN 0.772 nan 8.310 nan 0.000 0.476 190 G N -0.808 108.016 108.800 0.039 0.000 2.547 190 G HA2 0.651 4.610 3.960 -0.001 0.000 0.291 190 G HA3 0.651 4.610 3.960 -0.001 0.000 0.291 190 G C -0.428 174.493 174.900 0.035 0.000 1.211 190 G CA -0.321 44.794 45.100 0.024 0.000 0.950 190 G HN 1.294 nan 8.290 nan 0.000 0.504 191 c N -1.506 117.125 118.600 0.051 0.000 3.306 191 c HA 0.474 5.043 4.570 -0.001 0.000 0.335 191 c C -0.678 173.466 174.090 0.090 0.000 1.382 191 c CA -0.773 55.597 56.329 0.067 0.000 1.254 191 c CB 1.148 43.699 42.510 0.068 0.000 1.555 191 c HN 0.842 nan 8.230 nan 0.000 0.463 192 Q N 1.038 120.895 119.800 0.095 0.000 2.398 192 Q HA 0.365 4.704 4.340 -0.001 0.000 0.329 192 Q C 1.079 177.174 176.000 0.158 0.000 1.079 192 Q CA 2.373 58.245 55.803 0.116 0.000 1.041 192 Q CB -0.019 28.780 28.738 0.101 0.000 1.084 192 Q HN 1.579 nan 8.270 nan 0.000 0.386 193 G N 2.574 111.485 108.800 0.186 0.000 2.213 193 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 193 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 193 G C 0.496 175.599 174.900 0.338 0.000 0.992 193 G CA 0.130 45.402 45.100 0.288 0.000 0.632 193 G HN 0.621 nan 8.290 nan 0.000 0.511 194 D N 0.853 121.379 120.400 0.210 0.000 2.327 194 D HA 0.188 4.827 4.640 -0.001 0.000 0.205 194 D C 1.470 177.838 176.300 0.112 0.000 0.989 194 D CA 0.752 54.851 54.000 0.164 0.000 0.873 194 D CB 0.014 40.870 40.800 0.094 0.000 0.955 194 D HN 0.329 nan 8.370 nan 0.000 0.515 195 S N -0.383 115.377 115.700 0.101 0.000 2.643 195 S HA 0.179 4.648 4.470 -0.001 0.000 0.310 195 S C 1.587 176.168 174.600 -0.031 0.000 1.253 195 S CA 1.045 59.280 58.200 0.058 0.000 1.047 195 S CB 0.520 63.820 63.200 0.168 0.000 0.767 195 S HN 0.512 nan 8.310 nan 0.000 0.498 196 G N 2.328 111.072 108.800 -0.093 0.000 2.304 196 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.252 196 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.252 196 G C 0.496 175.388 174.900 -0.014 0.000 1.014 196 G CA 0.261 45.302 45.100 -0.098 0.000 0.619 196 G HN 1.175 nan 8.290 nan 0.000 0.525 197 G N 1.029 109.847 108.800 0.030 0.000 2.651 197 G HA2 0.580 4.540 3.960 -0.001 0.000 0.260 197 G HA3 0.580 4.540 3.960 -0.001 0.000 0.260 197 G C -1.780 173.121 174.900 0.002 0.000 1.216 197 G CA -0.162 44.962 45.100 0.039 0.000 0.913 197 G HN 0.397 nan 8.290 nan 0.000 0.535 198 P HA 0.233 nan 4.420 nan 0.000 0.277 198 P C -0.978 176.086 177.300 -0.394 0.000 1.240 198 P CA -0.434 62.486 63.100 -0.300 0.000 0.798 198 P CB 1.760 33.117 31.700 -0.573 0.000 0.979 199 L N 4.089 125.073 121.223 -0.399 0.000 2.318 199 L HA 0.354 4.694 4.340 -0.001 0.000 0.277 199 L C -0.352 176.324 176.870 -0.324 0.000 1.008 199 L CA -0.449 54.117 54.840 -0.456 0.000 0.846 199 L CB 0.076 41.639 42.059 -0.828 0.000 1.220 199 L HN 0.345 nan 8.230 nan 0.000 0.423 200 H N 4.342 123.352 119.070 -0.100 0.000 2.604 200 H HA 0.382 4.938 4.556 -0.001 0.000 0.306 200 H C -0.767 174.716 175.328 0.258 0.000 1.075 200 H CA -0.511 55.604 56.048 0.111 0.000 1.357 200 H CB 1.044 30.828 29.762 0.037 0.000 1.426 200 H HN 0.578 nan 8.280 nan 0.000 0.470 201 c N 4.291 123.106 118.600 0.359 0.000 2.408 201 c HA 0.179 4.748 4.570 -0.001 0.000 0.321 201 c C 0.435 174.552 174.090 0.046 0.000 1.245 201 c CA -0.965 55.445 56.329 0.134 0.000 1.523 201 c CB 1.062 43.415 42.510 -0.262 0.000 2.178 201 c HN 0.650 nan 8.230 nan 0.000 0.488 202 L N 4.497 125.643 121.223 -0.128 0.000 2.369 202 L HA 0.552 4.892 4.340 -0.001 0.000 0.279 202 L C -0.496 176.252 176.870 -0.204 0.000 1.108 202 L CA 0.799 55.385 54.840 -0.423 0.000 0.852 202 L CB 0.248 42.032 42.059 -0.458 0.000 1.169 202 L HN 0.573 nan 8.230 nan 0.000 0.452 203 V N 5.398 125.225 119.914 -0.145 0.000 2.524 203 V HA 0.396 4.515 4.120 -0.001 0.000 0.297 203 V C -0.091 175.978 176.094 -0.042 0.000 1.035 203 V CA -0.996 61.266 62.300 -0.063 0.000 0.867 203 V CB 1.476 33.313 31.823 0.023 0.000 1.004 203 V HN 0.790 nan 8.190 nan 0.000 0.426 204 N N 3.611 122.287 118.700 -0.041 0.000 2.740 204 N HA -0.201 4.538 4.740 -0.001 0.000 0.248 204 N C 1.193 176.680 175.510 -0.038 0.000 1.062 204 N CA 1.516 54.550 53.050 -0.028 0.000 0.704 204 N CB -0.882 37.601 38.487 -0.007 0.000 0.968 204 N HN 1.682 nan 8.380 nan 0.000 0.547 205 G N -0.685 108.075 108.800 -0.068 0.000 2.168 205 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.257 205 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.257 205 G C -0.179 174.674 174.900 -0.077 0.000 0.997 205 G CA 0.938 45.994 45.100 -0.073 0.000 0.708 205 G HN 0.691 nan 8.290 nan 0.000 0.520 206 Q N -0.989 118.755 119.800 -0.093 0.000 2.347 206 Q HA 0.572 4.911 4.340 -0.001 0.000 0.271 206 Q C -1.143 174.819 176.000 -0.064 0.000 1.064 206 Q CA -1.030 54.754 55.803 -0.031 0.000 0.800 206 Q CB 1.364 30.117 28.738 0.025 0.000 1.304 206 Q HN 0.197 nan 8.270 nan 0.000 0.438 207 Y N 1.007 121.383 120.300 0.125 0.000 2.393 207 Y HA 0.489 5.038 4.550 -0.001 0.000 0.338 207 Y C 0.209 176.244 175.900 0.225 0.000 1.029 207 Y CA 0.107 58.331 58.100 0.207 0.000 1.239 207 Y CB 1.418 40.036 38.460 0.264 0.000 1.170 207 Y HN 0.592 nan 8.280 nan 0.000 0.515 208 A N 2.849 125.898 122.820 0.380 0.000 2.374 208 A HA 0.717 5.037 4.320 -0.001 0.000 0.317 208 A C -1.219 176.581 177.584 0.360 0.000 1.094 208 A CA -0.824 51.403 52.037 0.316 0.000 0.765 208 A CB 0.967 20.115 19.000 0.247 0.000 1.268 208 A HN 0.460 nan 8.150 nan 0.000 0.438 209 V N 3.598 123.625 119.914 0.189 0.000 2.370 209 V HA 0.132 4.251 4.120 -0.001 0.000 0.257 209 V C 0.800 176.896 176.094 0.003 0.000 1.064 209 V CA 0.145 62.491 62.300 0.078 0.000 0.975 209 V CB -0.558 31.278 31.823 0.021 0.000 1.067 209 V HN 1.001 nan 8.190 nan 0.000 0.485 210 H N 3.101 122.136 119.070 -0.059 0.000 2.592 210 H HA 0.309 4.864 4.556 -0.001 0.000 0.265 210 H C 1.025 176.296 175.328 -0.095 0.000 0.955 210 H CA 0.663 56.671 56.048 -0.067 0.000 1.175 210 H CB 1.470 31.182 29.762 -0.084 0.000 1.433 210 H HN 0.708 nan 8.280 nan 0.000 0.537 211 G N 0.321 109.093 108.800 -0.047 0.000 2.690 211 G HA2 0.436 4.396 3.960 -0.001 0.000 0.293 211 G HA3 0.436 4.396 3.960 -0.001 0.000 0.293 211 G C -1.530 173.409 174.900 0.065 0.000 1.399 211 G CA -0.369 44.721 45.100 -0.016 0.000 0.890 211 G HN -0.018 nan 8.290 nan 0.000 0.485 212 V N 1.069 121.072 119.914 0.149 0.000 2.378 212 V HA 0.375 4.494 4.120 -0.001 0.000 0.288 212 V C 0.367 176.551 176.094 0.149 0.000 1.016 212 V CA -0.677 61.679 62.300 0.094 0.000 0.840 212 V CB 1.481 33.294 31.823 -0.018 0.000 0.994 212 V HN 0.833 nan 8.190 nan 0.000 0.431 213 T N 3.519 118.156 114.554 0.139 0.000 2.831 213 T HA 0.062 4.411 4.350 -0.001 0.000 0.291 213 T C 0.996 175.601 174.700 -0.159 0.000 0.981 213 T CA 0.744 62.749 62.100 -0.158 0.000 1.174 213 T CB 0.985 69.790 68.868 -0.106 0.000 0.929 213 T HN 0.799 nan 8.240 nan 0.000 0.532 214 S N 2.410 117.940 115.700 -0.283 0.000 2.942 214 S HA 0.497 4.966 4.470 -0.001 0.000 0.220 214 S C -0.080 174.572 174.600 0.088 0.000 0.945 214 S CA -0.332 57.858 58.200 -0.015 0.000 0.851 214 S CB 0.167 63.350 63.200 -0.028 0.000 0.820 214 S HN 0.678 nan 8.310 nan 0.000 0.624 215 F N -0.003 119.822 119.950 -0.208 0.000 2.685 215 F HA 0.740 5.267 4.527 -0.001 0.000 0.315 215 F C 0.041 175.760 175.800 -0.135 0.000 1.126 215 F CA -0.506 57.391 58.000 -0.172 0.000 0.950 215 F CB 1.373 40.257 39.000 -0.193 0.000 1.360 215 F HN 0.077 nan 8.300 nan 0.000 0.469 216 V N -0.806 119.293 119.914 0.307 0.000 5.036 216 V HA 0.549 4.668 4.120 -0.001 0.000 0.136 216 V C 0.999 177.434 176.094 0.569 0.000 1.061 216 V CA 0.466 62.989 62.300 0.372 0.000 1.300 216 V CB 0.405 32.342 31.823 0.189 0.000 1.903 216 V HN 0.958 nan 8.190 nan 0.000 0.543 217 R N -0.703 119.901 120.500 0.174 0.000 2.342 217 R HA 0.487 4.826 4.340 -0.001 0.000 0.204 217 R C 1.937 178.269 176.300 0.055 0.000 0.882 217 R CA 0.337 56.494 56.100 0.094 0.000 1.041 217 R CB 0.399 30.739 30.300 0.067 0.000 1.188 217 R HN 0.603 nan 8.270 nan 0.000 0.598 218 L N 0.169 121.414 121.223 0.037 0.000 2.478 218 L HA 0.297 4.636 4.340 -0.001 0.000 0.223 218 L C 0.640 177.517 176.870 0.012 0.000 1.140 218 L CA 0.519 55.364 54.840 0.009 0.000 0.842 218 L CB 0.291 42.338 42.059 -0.021 0.000 0.953 218 L HN 0.296 nan 8.230 nan 0.000 0.452 219 G N -2.409 106.409 108.800 0.030 0.000 2.376 219 G HA2 0.040 3.999 3.960 -0.001 0.000 0.302 219 G HA3 0.040 3.999 3.960 -0.001 0.000 0.302 219 G C -0.573 174.357 174.900 0.050 0.000 1.586 219 G CA -0.756 44.362 45.100 0.031 0.000 0.907 219 G HN -0.164 nan 8.290 nan 0.000 0.655 220 c N 0.518 119.149 118.600 0.053 0.000 2.493 220 c HA 0.459 5.029 4.570 -0.001 0.000 0.318 220 c C 0.778 174.901 174.090 0.056 0.000 1.411 220 c CA 0.419 56.786 56.329 0.063 0.000 1.589 220 c CB -2.598 39.947 42.510 0.057 0.000 1.595 220 c HN 0.924 nan 8.230 nan 0.000 0.600 221 V N -0.958 118.953 119.914 -0.004 0.000 2.455 221 V HA -0.001 4.118 4.120 -0.001 0.000 0.262 221 V C -0.078 175.972 176.094 -0.073 0.000 1.810 221 V CA -0.655 61.616 62.300 -0.048 0.000 0.759 221 V CB -0.143 31.633 31.823 -0.078 0.000 1.316 221 V HN 0.266 nan 8.190 nan 0.000 0.460 222 T N 5.659 120.161 114.554 -0.087 0.000 2.902 222 T HA 0.374 4.723 4.350 -0.001 0.000 0.301 222 T C 0.962 175.541 174.700 -0.203 0.000 1.012 222 T CA 0.831 62.867 62.100 -0.106 0.000 1.151 222 T CB 0.191 69.002 68.868 -0.094 0.000 0.946 222 T HN 0.841 nan 8.240 nan 0.000 0.542 223 R N 0.499 120.860 120.500 -0.232 0.000 3.936 223 R HA -0.122 4.218 4.340 -0.001 0.000 0.366 223 R C -0.399 175.650 176.300 -0.419 0.000 1.158 223 R CA 0.756 56.547 56.100 -0.514 0.000 0.969 223 R CB -0.692 29.140 30.300 -0.779 0.000 1.504 223 R HN 0.407 nan 8.270 nan 0.000 0.538 224 K N 0.150 120.410 120.400 -0.233 0.000 2.762 224 K HA 0.292 4.611 4.320 -0.001 0.000 0.180 224 K C -2.637 174.056 176.600 0.155 0.000 1.067 224 K CA -1.708 54.403 56.287 -0.295 0.000 0.973 224 K CB 1.654 33.900 32.500 -0.424 0.000 1.290 224 K HN -0.020 nan 8.250 nan 0.000 0.604 225 P HA -0.004 nan 4.420 nan 0.000 0.269 225 P C -0.111 177.384 177.300 0.326 0.000 1.217 225 P CA 0.174 63.463 63.100 0.314 0.000 0.783 225 P CB 0.468 32.361 31.700 0.323 0.000 0.898 226 T N 0.812 115.456 114.554 0.150 0.000 2.919 226 T HA 0.249 4.599 4.350 -0.001 0.000 0.302 226 T C 0.086 174.611 174.700 -0.291 0.000 1.031 226 T CA -0.147 61.891 62.100 -0.103 0.000 1.127 226 T CB 0.119 68.881 68.868 -0.177 0.000 0.952 226 T HN 0.038 nan 8.240 nan 0.000 0.540 227 V N 3.782 123.248 119.914 -0.746 0.000 2.513 227 V HA 0.623 4.743 4.120 -0.001 0.000 0.299 227 V C -0.743 174.812 176.094 -0.898 0.000 1.035 227 V CA -0.783 61.023 62.300 -0.823 0.000 0.889 227 V CB 1.112 31.989 31.823 -1.577 0.000 0.988 227 V HN 0.717 nan 8.190 nan 0.000 0.440 228 F N 0.324 120.081 119.950 -0.322 0.000 2.593 228 F HA 0.536 5.062 4.527 -0.001 0.000 0.320 228 F C 0.667 176.380 175.800 -0.146 0.000 1.060 228 F CA -0.869 57.014 58.000 -0.196 0.000 0.940 228 F CB 1.685 40.609 39.000 -0.128 0.000 1.268 228 F HN 0.285 nan 8.300 nan 0.000 0.475 229 T N 1.590 116.191 114.554 0.077 0.000 2.814 229 T HA 0.162 4.511 4.350 -0.001 0.000 0.297 229 T C 0.214 174.971 174.700 0.094 0.000 0.956 229 T CA -0.402 61.718 62.100 0.034 0.000 1.123 229 T CB 0.138 68.954 68.868 -0.087 0.000 0.902 229 T HN 0.454 nan 8.240 nan 0.000 0.528 230 R N 3.931 124.504 120.500 0.121 0.000 2.357 230 R HA 0.153 4.492 4.340 -0.001 0.000 0.330 230 R C 1.065 177.471 176.300 0.177 0.000 1.102 230 R CA -0.225 55.939 56.100 0.107 0.000 0.974 230 R CB -0.208 30.119 30.300 0.046 0.000 1.002 230 R HN 0.522 nan 8.270 nan 0.000 0.463 231 V N 3.101 123.083 119.914 0.113 0.000 2.324 231 V HA -0.320 3.800 4.120 -0.001 0.000 0.250 231 V C 2.234 178.394 176.094 0.109 0.000 1.060 231 V CA 2.354 64.728 62.300 0.122 0.000 1.042 231 V CB -0.515 31.319 31.823 0.018 0.000 0.650 231 V HN 0.952 nan 8.190 nan 0.000 0.450 232 S N 0.906 116.609 115.700 0.006 0.000 2.469 232 S HA -0.073 4.396 4.470 -0.001 0.000 0.238 232 S C 1.824 176.401 174.600 -0.040 0.000 0.998 232 S CA 1.148 59.328 58.200 -0.033 0.000 0.957 232 S CB -0.405 62.757 63.200 -0.063 0.000 0.764 232 S HN 0.611 nan 8.310 nan 0.000 0.514 233 A N -0.398 122.382 122.820 -0.067 0.000 2.238 233 A HA 0.354 4.673 4.320 -0.001 0.000 0.208 233 A C 0.939 178.256 177.584 -0.445 0.000 1.177 233 A CA 0.164 52.030 52.037 -0.284 0.000 0.804 233 A CB -0.445 18.297 19.000 -0.431 0.000 0.823 233 A HN 0.651 nan 8.150 nan 0.000 0.482 234 Y N -1.235 119.080 120.300 0.025 0.000 2.641 234 Y HA 0.246 4.796 4.550 -0.001 0.000 0.248 234 Y C 1.472 177.471 175.900 0.166 0.000 1.170 234 Y CA -0.888 57.287 58.100 0.126 0.000 1.201 234 Y CB 0.358 38.909 38.460 0.152 0.000 1.232 234 Y HN 0.130 nan 8.280 nan 0.000 0.537 235 I N -0.444 120.224 120.570 0.163 0.000 2.208 235 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 235 I C 2.036 178.208 176.117 0.092 0.000 1.097 235 I CA 1.442 62.801 61.300 0.100 0.000 1.363 235 I CB -1.230 36.788 38.000 0.031 0.000 1.051 235 I HN 0.144 nan 8.210 nan 0.000 0.413 236 S N -0.250 115.512 115.700 0.104 0.000 2.368 236 S HA -0.218 4.252 4.470 -0.001 0.000 0.224 236 S C 1.675 176.355 174.600 0.133 0.000 1.029 236 S CA 1.178 59.431 58.200 0.088 0.000 0.988 236 S CB -0.522 62.727 63.200 0.082 0.000 0.838 236 S HN 0.603 nan 8.310 nan 0.000 0.462 237 W N 2.475 123.822 121.300 0.079 0.000 2.354 237 W HA -0.068 4.591 4.660 -0.001 0.000 0.315 237 W C 1.736 178.273 176.519 0.030 0.000 1.206 237 W CA 1.013 58.421 57.345 0.105 0.000 1.290 237 W CB -0.665 28.966 29.460 0.286 0.000 1.152 237 W HN 0.168 nan 8.180 nan 0.000 0.489 238 I N 1.032 121.628 120.570 0.043 0.000 2.118 238 I HA -0.436 3.734 4.170 -0.001 0.000 0.241 238 I C 1.990 177.877 176.117 -0.384 0.000 1.070 238 I CA 2.358 63.495 61.300 -0.271 0.000 1.327 238 I CB -0.941 37.035 38.000 -0.039 0.000 1.034 238 I HN 0.124 nan 8.210 nan 0.000 0.405 239 N N 0.564 119.137 118.700 -0.212 0.000 2.166 239 N HA -0.165 4.574 4.740 -0.001 0.000 0.186 239 N C 1.502 176.862 175.510 -0.249 0.000 1.019 239 N CA 1.385 54.307 53.050 -0.213 0.000 0.856 239 N CB -0.266 38.154 38.487 -0.113 0.000 0.993 239 N HN 0.418 nan 8.380 nan 0.000 0.426 240 N N 0.029 118.586 118.700 -0.237 0.000 2.142 240 N HA -0.087 4.653 4.740 -0.001 0.000 0.186 240 N C 1.549 176.863 175.510 -0.326 0.000 1.023 240 N CA 0.674 53.593 53.050 -0.218 0.000 0.852 240 N CB 0.103 38.506 38.487 -0.141 0.000 0.998 240 N HN -0.020 nan 8.380 nan 0.000 0.424 241 V N 1.783 121.362 119.914 -0.558 0.000 2.261 241 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 241 V C 2.136 177.895 176.094 -0.558 0.000 1.047 241 V CA 1.512 63.448 62.300 -0.607 0.000 1.015 241 V CB -0.511 30.742 31.823 -0.951 0.000 0.642 241 V HN 0.286 nan 8.190 nan 0.000 0.446 242 I N 0.590 120.702 120.570 -0.763 0.000 2.194 242 I HA -0.303 3.867 4.170 -0.001 0.000 0.246 242 I C 2.627 178.580 176.117 -0.274 0.000 1.093 242 I CA 1.744 62.581 61.300 -0.773 0.000 1.355 242 I CB -0.598 36.942 38.000 -0.767 0.000 1.046 242 I HN 0.313 nan 8.210 nan 0.000 0.413 243 A N -0.248 122.440 122.820 -0.219 0.000 1.969 243 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 243 A C 2.434 179.985 177.584 -0.056 0.000 1.169 243 A CA 2.024 53.999 52.037 -0.104 0.000 0.635 243 A CB -0.473 18.468 19.000 -0.099 0.000 0.810 243 A HN 0.413 nan 8.150 nan 0.000 0.445 244 S N -0.225 115.429 115.700 -0.076 0.000 2.458 244 S HA 0.066 4.536 4.470 -0.001 0.000 0.223 244 S C 0.683 175.297 174.600 0.024 0.000 1.019 244 S CA 0.497 58.679 58.200 -0.030 0.000 0.937 244 S CB -0.299 62.871 63.200 -0.051 0.000 0.788 244 S HN 0.949 nan 8.310 nan 0.000 0.511 245 N N 0.000 118.745 118.700 0.075 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.144 53.050 0.157 0.000 0.885 245 N CB 0.000 38.565 38.487 0.130 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667