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 2bdb_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 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.323 62.300 0.038 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.211 123.154 119.914 0.048 0.000 2.509 17 V HA 0.719 4.839 4.120 -0.001 0.000 0.284 17 V C 1.312 177.436 176.094 0.050 0.000 1.047 17 V CA 0.885 63.213 62.300 0.047 0.000 0.952 17 V CB 1.176 33.026 31.823 0.045 0.000 0.988 17 V HN 1.647 nan 8.190 nan 0.000 0.469 18 G N 3.450 112.279 108.800 0.048 0.000 2.176 18 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.252 18 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.252 18 G C 0.470 175.412 174.900 0.069 0.000 1.024 18 G CA 0.087 45.220 45.100 0.055 0.000 0.755 18 G HN 1.321 nan 8.290 nan 0.000 0.507 19 G N -1.056 107.782 108.800 0.063 0.000 2.557 19 G HA2 0.853 4.812 3.960 -0.001 0.000 0.292 19 G HA3 0.853 4.812 3.960 -0.001 0.000 0.292 19 G C 0.260 175.203 174.900 0.072 0.000 1.237 19 G CA 0.582 45.727 45.100 0.074 0.000 0.978 19 G HN 1.373 nan 8.290 nan 0.000 0.498 20 T N -2.612 111.991 114.554 0.082 0.000 2.916 20 T HA 0.529 4.878 4.350 -0.001 0.000 0.292 20 T C -0.424 174.310 174.700 0.057 0.000 1.055 20 T CA -0.753 61.389 62.100 0.071 0.000 1.009 20 T CB 2.228 71.147 68.868 0.085 0.000 1.118 20 T HN 0.547 nan 8.240 nan 0.000 0.497 21 E N 0.890 121.123 120.200 0.054 0.000 2.366 21 E HA 0.424 4.773 4.350 -0.001 0.000 0.266 21 E C 0.325 176.982 176.600 0.095 0.000 1.015 21 E CA -0.638 55.800 56.400 0.062 0.000 0.906 21 E CB 0.419 30.170 29.700 0.084 0.000 0.979 21 E HN 0.854 nan 8.360 nan 0.000 0.443 22 A N 3.776 126.670 122.820 0.123 0.000 2.498 22 A HA 0.010 4.330 4.320 -0.001 0.000 0.239 22 A C 0.222 177.899 177.584 0.156 0.000 1.068 22 A CA -0.222 51.921 52.037 0.177 0.000 0.766 22 A CB 0.917 20.094 19.000 0.295 0.000 1.003 22 A HN 0.657 nan 8.150 nan 0.000 0.497 23 Q N 0.761 120.559 119.800 -0.003 0.000 2.392 23 Q HA 0.085 4.424 4.340 -0.001 0.000 0.262 23 Q C 1.552 177.484 176.000 -0.114 0.000 1.003 23 Q CA 0.578 56.329 55.803 -0.087 0.000 0.888 23 Q CB 0.652 29.295 28.738 -0.158 0.000 1.260 23 Q HN 0.824 nan 8.270 nan 0.000 0.435 24 R N 1.295 121.655 120.500 -0.234 0.000 2.139 24 R HA -0.192 4.147 4.340 -0.001 0.000 0.243 24 R C 0.926 177.248 176.300 0.037 0.000 1.145 24 R CA 2.153 58.126 56.100 -0.212 0.000 0.976 24 R CB 0.021 30.220 30.300 -0.169 0.000 0.866 24 R HN 0.822 nan 8.270 nan 0.000 0.449 25 N N -1.572 117.079 118.700 -0.082 0.000 2.204 25 N HA 0.058 4.797 4.740 -0.001 0.000 0.219 25 N C 0.459 175.788 175.510 -0.301 0.000 1.151 25 N CA -0.095 52.851 53.050 -0.172 0.000 0.867 25 N CB 0.680 39.000 38.487 -0.278 0.000 1.043 25 N HN -0.109 nan 8.380 nan 0.000 0.516 26 S N -0.414 115.027 115.700 -0.431 0.000 2.371 26 S HA 0.052 4.521 4.470 -0.001 0.000 0.224 26 S C -0.275 173.701 174.600 -1.040 0.000 1.029 26 S CA 0.661 58.306 58.200 -0.926 0.000 0.978 26 S CB -0.160 62.223 63.200 -1.361 0.000 0.833 26 S HN 0.620 nan 8.310 nan 0.000 0.466 27 W N 1.696 122.880 121.300 -0.195 0.000 1.683 27 W HA 0.375 5.035 4.660 -0.001 0.000 0.295 27 W C -2.274 174.222 176.519 -0.037 0.000 0.865 27 W CA -1.508 55.710 57.345 -0.211 0.000 2.079 27 W CB 0.530 29.825 29.460 -0.276 0.000 2.263 27 W HN 0.092 nan 8.180 nan 0.000 0.427 28 P HA -0.135 nan 4.420 nan 0.000 0.237 28 P C 1.433 178.829 177.300 0.161 0.000 1.178 28 P CA 1.332 64.504 63.100 0.120 0.000 0.766 28 P CB 0.253 31.969 31.700 0.026 0.000 0.876 29 S N -1.810 114.010 115.700 0.201 0.000 2.558 29 S HA -0.016 4.453 4.470 -0.001 0.000 0.217 29 S C 1.093 175.826 174.600 0.221 0.000 0.975 29 S CA -0.273 58.047 58.200 0.199 0.000 0.912 29 S CB -0.741 62.584 63.200 0.208 0.000 0.776 29 S HN 0.075 nan 8.310 nan 0.000 0.526 30 Q N 1.882 121.840 119.800 0.264 0.000 2.313 30 Q HA 0.479 4.818 4.340 -0.001 0.000 0.266 30 Q C -0.396 175.779 176.000 0.291 0.000 0.989 30 Q CA -0.308 55.649 55.803 0.257 0.000 0.890 30 Q CB 0.384 29.250 28.738 0.215 0.000 1.200 30 Q HN 0.613 nan 8.270 nan 0.000 0.396 31 I N -0.072 120.673 120.570 0.292 0.000 2.957 31 I HA 0.656 4.826 4.170 -0.001 0.000 0.310 31 I C -0.704 175.645 176.117 0.387 0.000 1.063 31 I CA -0.737 60.731 61.300 0.281 0.000 1.033 31 I CB 2.401 40.489 38.000 0.147 0.000 1.230 31 I HN 0.459 nan 8.210 nan 0.000 0.447 32 S N 3.840 119.662 115.700 0.204 0.000 2.429 32 S HA 0.644 5.113 4.470 -0.001 0.000 0.302 32 S C -0.793 173.828 174.600 0.034 0.000 1.115 32 S CA -0.568 57.703 58.200 0.118 0.000 1.095 32 S CB 0.425 63.469 63.200 -0.260 0.000 0.987 32 S HN 0.712 nan 8.310 nan 0.000 0.474 33 L N 5.923 127.147 121.223 0.001 0.000 2.264 33 L HA 0.544 4.883 4.340 -0.001 0.000 0.289 33 L C -0.404 176.431 176.870 -0.058 0.000 1.044 33 L CA 0.486 55.310 54.840 -0.026 0.000 0.807 33 L CB 0.993 43.041 42.059 -0.019 0.000 1.192 33 L HN 0.751 nan 8.230 nan 0.000 0.425 34 Q N 4.011 123.832 119.800 0.034 0.000 2.433 34 Q HA 0.488 4.828 4.340 -0.001 0.000 0.279 34 Q C -1.544 174.652 176.000 0.327 0.000 1.105 34 Q CA -0.733 55.135 55.803 0.108 0.000 0.815 34 Q CB 2.591 31.387 28.738 0.096 0.000 1.403 34 Q HN 0.687 nan 8.270 nan 0.000 0.435 35 Y N -2.321 118.142 120.300 0.271 0.000 2.805 35 Y HA 0.415 4.965 4.550 -0.002 0.000 0.321 35 Y C 1.206 177.159 175.900 0.088 0.000 1.203 35 Y CA -0.619 57.624 58.100 0.238 0.000 1.165 35 Y CB 0.191 38.700 38.460 0.083 0.000 1.371 35 Y HN 0.662 nan 8.280 nan 0.000 0.564 36 S N -0.623 114.986 115.700 -0.152 0.000 2.523 36 S HA -0.143 4.327 4.470 -0.001 0.000 0.264 36 S C 0.415 174.911 174.600 -0.175 0.000 0.978 36 S CA 0.890 59.003 58.200 -0.144 0.000 0.963 36 S CB -1.714 61.438 63.200 -0.080 0.000 0.737 36 S HN 0.861 nan 8.310 nan 0.000 0.528 37 S N -1.295 114.266 115.700 -0.231 0.000 2.841 37 S HA 0.810 5.280 4.470 -0.001 0.000 0.318 37 S C -1.193 173.164 174.600 -0.405 0.000 1.127 37 S CA -1.270 56.814 58.200 -0.194 0.000 0.883 37 S CB 0.300 63.459 63.200 -0.069 0.000 1.271 37 S HN 0.463 nan 8.310 nan 0.000 0.567 38 W N -0.284 120.933 121.300 -0.139 0.000 2.819 38 W HA 0.754 5.415 4.660 0.001 0.000 0.337 38 W C -0.425 175.937 176.519 -0.262 0.000 1.077 38 W CA -0.585 56.645 57.345 -0.192 0.000 1.226 38 W CB 2.175 31.559 29.460 -0.126 0.000 1.419 38 W HN 0.961 nan 8.180 nan 0.000 0.502 39 A N 1.629 124.303 122.820 -0.243 0.000 2.356 39 A HA 0.469 4.788 4.320 -0.001 0.000 0.310 39 A C -1.425 176.041 177.584 -0.198 0.000 1.075 39 A CA -0.814 51.032 52.037 -0.317 0.000 0.746 39 A CB 0.515 19.129 19.000 -0.642 0.000 1.221 39 A HN 0.763 nan 8.150 nan 0.000 0.443 40 H N 1.285 120.288 119.070 -0.112 0.000 2.964 40 H HA 0.329 4.885 4.556 -0.001 0.000 0.328 40 H C 0.963 176.339 175.328 0.078 0.000 1.030 40 H CA 1.780 57.803 56.048 -0.041 0.000 1.445 40 H CB 1.103 30.806 29.762 -0.098 0.000 1.449 40 H HN 0.582 nan 8.280 nan 0.000 0.581 41 T N 2.923 117.257 114.554 -0.367 0.000 2.989 41 T HA 0.246 4.596 4.350 -0.001 0.000 0.250 41 T C -0.325 174.231 174.700 -0.239 0.000 0.981 41 T CA 0.514 62.556 62.100 -0.096 0.000 0.980 41 T CB 0.177 69.170 68.868 0.209 0.000 1.133 41 T HN 0.614 nan 8.240 nan 0.000 0.489 42 c N -0.031 118.284 118.600 -0.475 0.000 3.318 42 c HA 0.793 5.362 4.570 -0.001 0.000 0.322 42 c C 0.770 174.844 174.090 -0.028 0.000 1.398 42 c CA -1.010 55.227 56.329 -0.153 0.000 1.339 42 c CB 1.229 43.681 42.510 -0.098 0.000 1.668 42 c HN 0.556 nan 8.230 nan 0.000 0.462 43 G N -0.270 108.628 108.800 0.164 0.000 2.557 43 G HA2 0.789 4.749 3.960 -0.001 0.000 0.302 43 G HA3 0.789 4.749 3.960 -0.001 0.000 0.302 43 G C -0.258 174.718 174.900 0.127 0.000 1.311 43 G CA 0.221 45.474 45.100 0.254 0.000 1.030 43 G HN 1.411 nan 8.290 nan 0.000 0.509 44 G N -2.365 106.522 108.800 0.145 0.000 2.550 44 G HA2 0.535 4.495 3.960 -0.001 0.000 0.293 44 G HA3 0.535 4.495 3.960 -0.001 0.000 0.293 44 G C -1.428 173.540 174.900 0.114 0.000 1.402 44 G CA -0.371 44.787 45.100 0.097 0.000 0.784 44 G HN 0.683 nan 8.290 nan 0.000 0.482 45 T N 0.730 115.343 114.554 0.098 0.000 2.841 45 T HA 0.444 4.793 4.350 -0.001 0.000 0.285 45 T C -0.578 174.193 174.700 0.118 0.000 0.991 45 T CA -0.345 61.820 62.100 0.109 0.000 0.966 45 T CB 1.608 70.523 68.868 0.079 0.000 0.962 45 T HN 0.544 nan 8.240 nan 0.000 0.438 46 L N 5.661 126.961 121.223 0.128 0.000 2.433 46 L HA 0.383 4.722 4.340 -0.001 0.000 0.275 46 L C 0.901 177.843 176.870 0.121 0.000 1.128 46 L CA 0.313 55.226 54.840 0.122 0.000 0.875 46 L CB -0.125 42.000 42.059 0.111 0.000 1.171 46 L HN 0.783 nan 8.230 nan 0.000 0.463 47 I N 0.855 121.505 120.570 0.132 0.000 4.139 47 I HA 0.395 4.564 4.170 -0.001 0.000 0.320 47 I C 0.500 176.685 176.117 0.112 0.000 1.290 47 I CA -0.175 61.190 61.300 0.108 0.000 1.253 47 I CB 0.046 38.093 38.000 0.079 0.000 1.122 47 I HN 0.396 nan 8.210 nan 0.000 0.421 48 R N 1.069 121.672 120.500 0.171 0.000 2.855 48 R HA 0.392 4.731 4.340 -0.001 0.000 0.266 48 R C 0.173 176.563 176.300 0.149 0.000 1.034 48 R CA -0.617 55.589 56.100 0.175 0.000 0.944 48 R CB 0.987 31.461 30.300 0.291 0.000 1.219 48 R HN 0.069 nan 8.270 nan 0.000 0.474 49 Q N 0.830 120.694 119.800 0.107 0.000 2.297 49 Q HA -0.142 4.197 4.340 -0.001 0.000 0.208 49 Q C 0.618 176.638 176.000 0.033 0.000 0.981 49 Q CA 1.626 57.467 55.803 0.062 0.000 0.876 49 Q CB 0.110 28.873 28.738 0.042 0.000 0.921 49 Q HN 0.425 nan 8.270 nan 0.000 0.446 50 N N -1.843 116.878 118.700 0.035 0.000 2.299 50 N HA 0.037 4.776 4.740 -0.001 0.000 0.246 50 N C -1.353 173.996 175.510 -0.267 0.000 1.254 50 N CA -0.149 52.826 53.050 -0.125 0.000 0.879 50 N CB 0.029 38.394 38.487 -0.203 0.000 1.214 50 N HN 0.058 nan 8.380 nan 0.000 0.510 51 W N 0.170 121.469 121.300 -0.001 0.000 2.998 51 W HA 0.614 5.273 4.660 -0.001 0.000 0.335 51 W C -0.942 175.583 176.519 0.010 0.000 1.110 51 W CA -0.775 56.568 57.345 -0.002 0.000 1.230 51 W CB 2.031 31.483 29.460 -0.015 0.000 1.405 51 W HN -0.322 nan 8.180 nan 0.000 0.493 52 V N 4.449 124.534 119.914 0.284 0.000 2.555 52 V HA 0.447 4.566 4.120 -0.001 0.000 0.302 52 V C -0.213 175.996 176.094 0.192 0.000 1.038 52 V CA -1.121 61.291 62.300 0.186 0.000 0.887 52 V CB 1.805 33.697 31.823 0.114 0.000 0.991 52 V HN 0.603 nan 8.190 nan 0.000 0.434 53 M N 4.252 123.936 119.600 0.140 0.000 2.157 53 M HA 0.612 5.091 4.480 -0.001 0.000 0.354 53 M C -0.333 176.008 176.300 0.068 0.000 1.170 53 M CA 0.448 55.815 55.300 0.113 0.000 1.060 53 M CB 1.389 34.044 32.600 0.092 0.000 1.615 53 M HN 0.840 nan 8.290 nan 0.000 0.460 54 T N 2.709 117.285 114.554 0.036 0.000 2.647 54 T HA 0.808 5.157 4.350 -0.001 0.000 0.295 54 T C -1.553 173.080 174.700 -0.112 0.000 1.126 54 T CA -0.458 61.626 62.100 -0.027 0.000 1.040 54 T CB 1.398 70.251 68.868 -0.026 0.000 1.472 54 T HN 0.804 nan 8.240 nan 0.000 0.500 55 A N 0.556 123.249 122.820 -0.211 0.000 2.310 55 A HA 0.724 5.044 4.320 -0.001 0.000 0.299 55 A C 1.512 178.821 177.584 -0.458 0.000 1.147 55 A CA 0.240 52.062 52.037 -0.358 0.000 0.818 55 A CB 0.310 19.024 19.000 -0.476 0.000 1.096 55 A HN 1.198 nan 8.150 nan 0.000 0.495 56 A N 1.344 123.788 122.820 -0.626 0.000 1.917 56 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 56 A C 1.825 178.987 177.584 -0.703 0.000 1.182 56 A CA 2.001 53.549 52.037 -0.815 0.000 0.633 56 A CB -1.132 16.962 19.000 -1.509 0.000 0.819 56 A HN 1.123 nan 8.150 nan 0.000 0.448 57 H N -1.951 116.701 119.070 -0.697 0.000 2.521 57 H HA -0.065 4.491 4.556 -0.001 0.000 0.286 57 H C 1.785 177.082 175.328 -0.051 0.000 1.034 57 H CA 1.313 57.269 56.048 -0.155 0.000 1.278 57 H CB -0.687 29.115 29.762 0.066 0.000 1.386 57 H HN 0.432 nan 8.280 nan 0.000 0.567 58 c N 1.473 119.820 118.600 -0.421 0.000 2.448 58 c HA 0.012 4.581 4.570 -0.001 0.000 0.280 58 c C 2.308 176.346 174.090 -0.087 0.000 1.398 58 c CA 0.744 56.926 56.329 -0.245 0.000 1.774 58 c CB -0.548 41.795 42.510 -0.278 0.000 1.888 58 c HN 0.683 nan 8.230 nan 0.000 0.519 59 V N -3.290 116.580 119.914 -0.075 0.000 3.085 59 V HA 0.291 4.411 4.120 -0.001 0.000 0.345 59 V C 0.805 176.926 176.094 0.045 0.000 1.397 59 V CA 0.361 62.655 62.300 -0.009 0.000 1.165 59 V CB -0.543 31.277 31.823 -0.005 0.000 1.153 59 V HN 0.181 nan 8.190 nan 0.000 0.495 60 D N 2.205 122.660 120.400 0.092 0.000 2.178 60 D HA 0.031 4.671 4.640 -0.001 0.000 0.202 60 D C 1.540 177.893 176.300 0.088 0.000 0.974 60 D CA 1.631 55.727 54.000 0.159 0.000 0.841 60 D CB 0.143 41.088 40.800 0.242 0.000 0.953 60 D HN 0.729 nan 8.370 nan 0.000 0.478 61 R N 1.227 121.751 120.500 0.040 0.000 2.539 61 R HA 0.193 4.532 4.340 -0.001 0.000 0.275 61 R C 0.350 176.649 176.300 -0.002 0.000 1.077 61 R CA -0.271 55.828 56.100 -0.003 0.000 1.097 61 R CB -0.384 29.875 30.300 -0.068 0.000 1.018 61 R HN -0.092 nan 8.270 nan 0.000 0.483 62 E N 1.539 121.736 120.200 -0.005 0.000 2.346 62 E HA 0.223 4.573 4.350 -0.001 0.000 0.317 62 E C -0.689 175.908 176.600 -0.004 0.000 1.404 62 E CA 0.139 56.542 56.400 0.006 0.000 1.534 62 E CB -0.753 28.952 29.700 0.008 0.000 1.309 62 E HN 0.531 nan 8.360 nan 0.000 0.499 63 L N -0.243 120.978 121.223 -0.004 0.000 2.365 63 L HA 0.502 4.842 4.340 -0.001 0.000 0.267 63 L C 0.800 177.710 176.870 0.066 0.000 1.033 63 L CA -0.991 53.854 54.840 0.008 0.000 0.802 63 L CB 1.561 43.596 42.059 -0.041 0.000 1.267 63 L HN 0.039 nan 8.230 nan 0.000 0.457 64 T N 0.416 115.027 114.554 0.095 0.000 2.847 64 T HA 0.659 5.008 4.350 -0.001 0.000 0.279 64 T C -0.385 174.484 174.700 0.283 0.000 0.984 64 T CA -0.544 61.643 62.100 0.145 0.000 0.988 64 T CB 1.201 70.126 68.868 0.095 0.000 1.040 64 T HN 0.726 nan 8.240 nan 0.000 0.528 65 R N -1.533 119.044 120.500 0.128 0.000 2.753 65 R HA 0.622 4.962 4.340 -0.001 0.000 0.272 65 R C -2.422 173.818 176.300 -0.099 0.000 1.034 65 R CA -0.914 55.111 56.100 -0.125 0.000 0.869 65 R CB 0.552 30.504 30.300 -0.580 0.000 1.264 65 R HN 0.381 nan 8.270 nan 0.000 0.481 66 V N 1.748 121.599 119.914 -0.105 0.000 2.513 66 V HA 0.518 4.637 4.120 -0.001 0.000 0.299 66 V C -0.593 175.426 176.094 -0.125 0.000 1.035 66 V CA -0.701 61.554 62.300 -0.075 0.000 0.889 66 V CB 1.959 33.759 31.823 -0.039 0.000 0.988 66 V HN 0.540 nan 8.190 nan 0.000 0.440 67 V N 5.737 125.570 119.914 -0.135 0.000 2.384 67 V HA 0.535 4.655 4.120 -0.001 0.000 0.287 67 V C -0.073 175.934 176.094 -0.146 0.000 1.020 67 V CA -0.620 61.532 62.300 -0.246 0.000 0.850 67 V CB 1.644 33.279 31.823 -0.314 0.000 0.987 67 V HN 0.724 nan 8.190 nan 0.000 0.436 68 V N 1.623 121.444 119.914 -0.155 0.000 2.850 68 V HA 0.990 5.110 4.120 -0.001 0.000 0.315 68 V C 0.996 177.059 176.094 -0.052 0.000 1.064 68 V CA 0.090 62.367 62.300 -0.037 0.000 0.979 68 V CB 1.103 32.921 31.823 -0.008 0.000 1.039 68 V HN 1.546 nan 8.190 nan 0.000 0.452 69 G N 1.224 110.061 108.800 0.063 0.000 2.198 69 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 69 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 69 G C -0.052 174.868 174.900 0.034 0.000 1.025 69 G CA 0.657 45.800 45.100 0.072 0.000 0.769 69 G HN 1.407 nan 8.290 nan 0.000 0.507 70 E N -0.981 119.287 120.200 0.113 0.000 2.266 70 E HA 0.665 5.015 4.350 -0.001 0.000 0.277 70 E C 0.758 177.618 176.600 0.432 0.000 1.018 70 E CA -0.640 55.837 56.400 0.129 0.000 0.840 70 E CB 0.857 30.522 29.700 -0.058 0.000 1.082 70 E HN 0.411 nan 8.360 nan 0.000 0.395 71 H N 2.601 121.827 119.070 0.260 0.000 2.176 71 H HA 0.337 4.892 4.556 -0.001 0.000 0.228 71 H C -0.543 175.039 175.328 0.424 0.000 0.879 71 H CA -0.003 56.261 56.048 0.359 0.000 1.027 71 H CB 0.518 30.378 29.762 0.163 0.000 1.356 71 H HN 0.390 nan 8.280 nan 0.000 0.425 72 N N 1.249 120.060 118.700 0.185 0.000 2.446 72 N HA 0.112 4.851 4.740 -0.001 0.000 0.265 72 N C 0.538 176.039 175.510 -0.014 0.000 0.975 72 N CA -0.108 52.993 53.050 0.086 0.000 0.928 72 N CB 1.247 39.795 38.487 0.101 0.000 1.160 72 N HN 0.389 nan 8.380 nan 0.000 0.495 73 L N 2.432 123.578 121.223 -0.129 0.000 2.275 73 L HA -0.024 4.315 4.340 -0.001 0.000 0.215 73 L C 1.204 178.017 176.870 -0.096 0.000 1.119 73 L CA 0.818 55.512 54.840 -0.243 0.000 0.790 73 L CB -0.051 41.788 42.059 -0.365 0.000 0.919 73 L HN 0.527 nan 8.230 nan 0.000 0.443 74 N N -0.264 118.412 118.700 -0.040 0.000 2.205 74 N HA 0.049 4.789 4.740 -0.001 0.000 0.201 74 N C -0.039 175.475 175.510 0.007 0.000 1.128 74 N CA 0.060 53.104 53.050 -0.011 0.000 0.867 74 N CB 0.796 39.282 38.487 -0.001 0.000 0.996 74 N HN 0.523 nan 8.380 nan 0.000 0.503 75 Q N -0.351 119.459 119.800 0.015 0.000 2.462 75 Q HA 0.290 4.629 4.340 -0.001 0.000 0.285 75 Q C -1.518 174.501 176.000 0.033 0.000 1.035 75 Q CA -0.921 54.897 55.803 0.025 0.000 0.799 75 Q CB 0.984 29.741 28.738 0.031 0.000 1.452 75 Q HN -0.231 nan 8.270 nan 0.000 0.404 76 N N 1.165 119.883 118.700 0.030 0.000 2.452 76 N HA 0.073 4.812 4.740 -0.001 0.000 0.266 76 N C -0.302 175.218 175.510 0.016 0.000 1.175 76 N CA 0.230 53.298 53.050 0.030 0.000 0.945 76 N CB 0.512 39.014 38.487 0.024 0.000 1.063 76 N HN 0.608 nan 8.380 nan 0.000 0.472 77 N N 2.655 121.357 118.700 0.003 0.000 2.373 77 N HA 0.076 4.816 4.740 -0.001 0.000 0.181 77 N C 0.671 176.125 175.510 -0.093 0.000 1.082 77 N CA 0.753 53.783 53.050 -0.033 0.000 0.885 77 N CB 0.193 38.663 38.487 -0.029 0.000 0.977 77 N HN 0.777 nan 8.380 nan 0.000 0.462 78 G N 0.906 109.665 108.800 -0.068 0.000 2.148 78 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.254 78 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.254 78 G C 0.761 175.582 174.900 -0.133 0.000 0.981 78 G CA 1.281 46.335 45.100 -0.077 0.000 0.670 78 G HN 0.482 nan 8.290 nan 0.000 0.528 79 T N -3.039 111.404 114.554 -0.184 0.000 3.041 79 T HA 0.436 4.786 4.350 -0.001 0.000 0.276 79 T C 0.378 174.978 174.700 -0.166 0.000 0.948 79 T CA 0.532 62.481 62.100 -0.251 0.000 0.885 79 T CB 0.826 69.335 68.868 -0.598 0.000 1.175 79 T HN 0.327 nan 8.240 nan 0.000 0.529 80 E N 2.046 122.143 120.200 -0.172 0.000 2.383 80 E HA 0.467 4.817 4.350 -0.001 0.000 0.264 80 E C -0.343 176.055 176.600 -0.337 0.000 1.050 80 E CA 0.060 56.269 56.400 -0.317 0.000 0.896 80 E CB 0.556 29.961 29.700 -0.491 0.000 0.982 80 E HN 0.459 nan 8.360 nan 0.000 0.424 81 Q N 1.646 121.200 119.800 -0.411 0.000 2.337 81 Q HA 0.391 4.730 4.340 -0.001 0.000 0.270 81 Q C -1.321 174.414 176.000 -0.442 0.000 1.043 81 Q CA -0.687 54.944 55.803 -0.287 0.000 0.794 81 Q CB 1.550 30.216 28.738 -0.120 0.000 1.281 81 Q HN 0.502 nan 8.270 nan 0.000 0.446 82 Y N 0.657 120.889 120.300 -0.114 0.000 2.335 82 Y HA 0.609 5.159 4.550 -0.001 0.000 0.338 82 Y C -0.294 175.509 175.900 -0.162 0.000 0.977 82 Y CA -0.905 57.086 58.100 -0.181 0.000 1.114 82 Y CB 1.731 40.047 38.460 -0.240 0.000 1.182 82 Y HN 0.342 nan 8.280 nan 0.000 0.463 83 V N 2.819 122.701 119.914 -0.054 0.000 2.808 83 V HA 0.806 4.925 4.120 -0.001 0.000 0.308 83 V C 0.002 176.046 176.094 -0.083 0.000 1.099 83 V CA -0.579 61.685 62.300 -0.060 0.000 0.920 83 V CB 1.854 33.641 31.823 -0.059 0.000 1.014 83 V HN 0.906 nan 8.190 nan 0.000 0.425 84 G N 3.893 112.658 108.800 -0.058 0.000 2.606 84 G HA2 0.473 4.432 3.960 -0.001 0.000 0.252 84 G HA3 0.473 4.432 3.960 -0.001 0.000 0.252 84 G C -0.600 174.277 174.900 -0.037 0.000 1.206 84 G CA -0.320 44.760 45.100 -0.033 0.000 0.861 84 G HN 0.876 nan 8.290 nan 0.000 0.561 85 V N 0.929 120.838 119.914 -0.009 0.000 2.383 85 V HA 0.192 4.311 4.120 -0.001 0.000 0.275 85 V C 1.059 177.134 176.094 -0.030 0.000 1.036 85 V CA -0.183 62.101 62.300 -0.026 0.000 0.889 85 V CB 1.213 33.042 31.823 0.010 0.000 0.985 85 V HN 0.998 nan 8.190 nan 0.000 0.459 86 Q N 4.070 123.822 119.800 -0.080 0.000 2.259 86 Q HA 0.177 4.517 4.340 -0.001 0.000 0.201 86 Q C 0.719 176.680 176.000 -0.065 0.000 0.938 86 Q CA 0.834 56.590 55.803 -0.078 0.000 0.872 86 Q CB 0.541 29.204 28.738 -0.124 0.000 0.971 86 Q HN 0.673 nan 8.270 nan 0.000 0.494 87 K N 0.201 120.549 120.400 -0.086 0.000 2.523 87 K HA 0.435 4.754 4.320 -0.001 0.000 0.257 87 K C -1.774 174.835 176.600 0.015 0.000 0.932 87 K CA -0.475 55.794 56.287 -0.030 0.000 0.812 87 K CB 1.607 34.083 32.500 -0.041 0.000 1.326 87 K HN 0.047 nan 8.250 nan 0.000 0.433 88 I N 4.078 124.689 120.570 0.068 0.000 2.382 88 I HA 0.288 4.458 4.170 -0.001 0.000 0.286 88 I C -0.850 175.356 176.117 0.149 0.000 1.002 88 I CA -1.141 60.224 61.300 0.107 0.000 1.135 88 I CB 1.957 40.008 38.000 0.084 0.000 1.288 88 I HN 0.223 nan 8.210 nan 0.000 0.448 89 V N 7.491 127.532 119.914 0.212 0.000 2.293 89 V HA 0.290 4.410 4.120 -0.001 0.000 0.275 89 V C 0.205 176.490 176.094 0.319 0.000 1.021 89 V CA -0.626 61.818 62.300 0.239 0.000 0.815 89 V CB 1.456 33.405 31.823 0.210 0.000 1.025 89 V HN 0.391 nan 8.190 nan 0.000 0.448 90 V N 3.860 123.932 119.914 0.263 0.000 2.686 90 V HA 0.257 4.377 4.120 -0.001 0.000 0.295 90 V C 0.650 176.923 176.094 0.298 0.000 1.057 90 V CA -0.682 61.759 62.300 0.235 0.000 1.012 90 V CB 1.297 33.224 31.823 0.173 0.000 1.006 90 V HN 0.810 nan 8.190 nan 0.000 0.477 91 H N 6.704 125.786 119.070 0.021 0.000 3.070 91 H HA 0.031 4.586 4.556 -0.001 0.000 0.313 91 H C -1.749 173.617 175.328 0.063 0.000 0.997 91 H CA -1.132 54.794 56.048 -0.202 0.000 1.438 91 H CB 1.584 30.989 29.762 -0.596 0.000 1.455 91 H HN 0.373 nan 8.280 nan 0.000 0.575 92 P HA -0.106 nan 4.420 nan 0.000 0.225 92 P C 0.678 178.123 177.300 0.242 0.000 1.148 92 P CA 1.298 64.435 63.100 0.062 0.000 0.779 92 P CB -0.106 31.552 31.700 -0.070 0.000 0.780 93 Y N -2.913 117.465 120.300 0.129 0.000 2.466 93 Y HA 0.047 4.597 4.550 -0.001 0.000 0.272 93 Y C 1.224 177.062 175.900 -0.103 0.000 1.169 93 Y CA -1.066 56.892 58.100 -0.237 0.000 1.285 93 Y CB 0.158 38.011 38.460 -1.012 0.000 1.078 93 Y HN 0.017 nan 8.280 nan 0.000 0.523 94 W N 3.203 124.583 121.300 0.132 0.000 2.295 94 W HA -0.043 4.616 4.660 -0.001 0.000 0.335 94 W C -0.818 175.747 176.519 0.076 0.000 1.351 94 W CA 0.408 57.832 57.345 0.132 0.000 1.273 94 W CB 0.546 30.078 29.460 0.120 0.000 1.214 94 W HN 0.076 nan 8.180 nan 0.000 0.563 95 N N 3.896 122.051 118.700 -0.908 0.000 2.504 95 N HA 0.136 4.876 4.740 -0.001 0.000 0.280 95 N C 0.483 175.179 175.510 -1.356 0.000 1.052 95 N CA -0.302 52.213 53.050 -0.891 0.000 0.887 95 N CB 1.451 39.666 38.487 -0.454 0.000 1.323 95 N HN 0.343 nan 8.380 nan 0.000 0.509 96 T N 0.921 114.828 114.554 -1.079 0.000 2.849 96 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 96 T C 0.508 174.988 174.700 -0.366 0.000 1.066 96 T CA 1.188 62.941 62.100 -0.578 0.000 1.130 96 T CB -0.010 68.809 68.868 -0.082 0.000 0.864 96 T HN 0.483 nan 8.240 nan 0.000 0.481 97 D N 0.655 120.851 120.400 -0.340 0.000 2.363 97 D HA 0.114 4.754 4.640 -0.001 0.000 0.226 97 D C 0.687 176.848 176.300 -0.233 0.000 1.020 97 D CA 0.647 54.513 54.000 -0.222 0.000 0.892 97 D CB 0.113 40.806 40.800 -0.177 0.000 0.900 97 D HN 0.385 nan 8.370 nan 0.000 0.531 98 D N -2.574 117.630 120.400 -0.327 0.000 3.057 98 D HA 0.524 5.163 4.640 -0.001 0.000 0.328 98 D C -0.037 176.096 176.300 -0.278 0.000 1.317 98 D CA 0.329 54.169 54.000 -0.266 0.000 0.973 98 D CB 0.854 41.520 40.800 -0.223 0.000 1.424 98 D HN -0.156 nan 8.370 nan 0.000 0.569 99 A N -1.304 121.491 122.820 -0.041 0.000 3.624 99 A HA 0.296 4.616 4.320 -0.001 0.000 0.225 99 A C 1.515 179.107 177.584 0.014 0.000 0.899 99 A CA 1.353 53.402 52.037 0.020 0.000 1.848 99 A CB -2.248 16.779 19.000 0.045 0.000 0.804 99 A HN 2.035 nan 8.150 nan 0.000 0.720 100 G N -2.452 106.387 108.800 0.065 0.000 2.512 100 G HA2 0.210 4.170 3.960 -0.001 0.000 0.210 100 G HA3 0.210 4.170 3.960 -0.001 0.000 0.210 100 G C 0.439 175.425 174.900 0.144 0.000 1.295 100 G CA 0.662 45.754 45.100 -0.015 0.000 0.934 100 G HN 1.942 nan 8.290 nan 0.000 0.554 101 Y N -1.461 118.905 120.300 0.109 0.000 4.490 101 Y HA -0.178 4.371 4.550 -0.001 0.000 0.233 101 Y C 0.861 176.705 175.900 -0.094 0.000 1.101 101 Y CA 1.034 59.083 58.100 -0.085 0.000 2.010 101 Y CB -1.523 36.946 38.460 0.016 0.000 1.622 101 Y HN 0.727 nan 8.280 nan 0.000 0.675 102 D N 1.855 122.222 120.400 -0.055 0.000 2.551 102 D HA 0.473 5.112 4.640 -0.001 0.000 0.223 102 D C -0.177 175.858 176.300 -0.443 0.000 1.144 102 D CA 0.436 54.209 54.000 -0.378 0.000 1.025 102 D CB -0.255 40.457 40.800 -0.147 0.000 1.085 102 D HN 0.448 nan 8.370 nan 0.000 0.506 103 I N 0.907 121.183 120.570 -0.490 0.000 2.787 103 I HA 0.636 4.806 4.170 -0.001 0.000 0.294 103 I C -1.900 174.082 176.117 -0.224 0.000 1.365 103 I CA -0.550 60.517 61.300 -0.387 0.000 1.029 103 I CB 1.715 39.372 38.000 -0.572 0.000 1.313 103 I HN 0.251 nan 8.210 nan 0.000 0.431 104 A N 7.029 129.837 122.820 -0.019 0.000 2.594 104 A HA 0.811 5.130 4.320 -0.001 0.000 0.295 104 A C -2.154 175.579 177.584 0.249 0.000 1.071 104 A CA -0.538 51.602 52.037 0.173 0.000 0.685 104 A CB 1.786 20.806 19.000 0.033 0.000 1.285 104 A HN 0.601 nan 8.150 nan 0.000 0.405 105 L N 1.482 122.898 121.223 0.322 0.000 2.341 105 L HA 0.571 4.911 4.340 -0.001 0.000 0.278 105 L C -1.022 176.075 176.870 0.377 0.000 1.005 105 L CA -0.525 54.500 54.840 0.308 0.000 0.818 105 L CB 1.687 43.828 42.059 0.137 0.000 1.259 105 L HN 0.600 nan 8.230 nan 0.000 0.418 106 L N 3.693 125.120 121.223 0.339 0.000 2.305 106 L HA 0.529 4.869 4.340 -0.001 0.000 0.284 106 L C -0.016 176.837 176.870 -0.029 0.000 1.013 106 L CA -0.504 54.428 54.840 0.153 0.000 0.819 106 L CB 1.679 43.783 42.059 0.075 0.000 1.227 106 L HN 0.569 nan 8.230 nan 0.000 0.417 107 R N 3.730 123.975 120.500 -0.424 0.000 2.234 107 R HA 0.482 4.822 4.340 -0.001 0.000 0.324 107 R C -0.698 175.310 176.300 -0.487 0.000 1.054 107 R CA -0.489 54.997 56.100 -1.022 0.000 0.912 107 R CB 0.638 30.151 30.300 -1.312 0.000 1.030 107 R HN 0.588 nan 8.270 nan 0.000 0.455 108 L N 3.733 124.703 121.223 -0.422 0.000 2.395 108 L HA 0.232 4.572 4.340 -0.001 0.000 0.269 108 L C 1.459 178.209 176.870 -0.200 0.000 1.133 108 L CA -0.302 54.402 54.840 -0.225 0.000 0.812 108 L CB 1.290 43.254 42.059 -0.158 0.000 1.125 108 L HN 0.823 nan 8.230 nan 0.000 0.452 109 A N 2.016 124.760 122.820 -0.126 0.000 2.015 109 A HA -0.037 4.282 4.320 -0.001 0.000 0.219 109 A C 0.720 178.254 177.584 -0.083 0.000 1.163 109 A CA 1.122 53.102 52.037 -0.096 0.000 0.646 109 A CB -0.074 18.892 19.000 -0.058 0.000 0.806 109 A HN 0.778 nan 8.150 nan 0.000 0.448 110 Q N -1.333 118.420 119.800 -0.080 0.000 2.421 110 Q HA 0.544 4.884 4.340 -0.001 0.000 0.280 110 Q C -0.882 175.079 176.000 -0.065 0.000 1.085 110 Q CA -0.308 55.459 55.803 -0.061 0.000 0.807 110 Q CB 2.065 30.779 28.738 -0.039 0.000 1.405 110 Q HN 0.152 nan 8.270 nan 0.000 0.419 111 S N 0.705 116.376 115.700 -0.048 0.000 2.505 111 S HA 0.371 4.841 4.470 -0.001 0.000 0.276 111 S C -0.025 174.564 174.600 -0.019 0.000 1.274 111 S CA -0.723 57.457 58.200 -0.033 0.000 1.053 111 S CB 0.273 63.462 63.200 -0.017 0.000 0.919 111 S HN 0.449 nan 8.310 nan 0.000 0.490 112 V N 2.475 122.381 119.914 -0.013 0.000 3.003 112 V HA 0.479 4.599 4.120 -0.001 0.000 0.305 112 V C 0.389 176.487 176.094 0.007 0.000 1.078 112 V CA -0.534 61.763 62.300 -0.006 0.000 1.083 112 V CB 0.578 32.398 31.823 -0.005 0.000 1.039 112 V HN 0.686 nan 8.190 nan 0.000 0.481 113 T N 5.321 119.880 114.554 0.009 0.000 2.806 113 T HA 0.537 4.886 4.350 -0.001 0.000 0.290 113 T C -0.030 174.685 174.700 0.025 0.000 0.966 113 T CA -0.247 61.862 62.100 0.016 0.000 1.060 113 T CB 0.599 69.476 68.868 0.015 0.000 0.927 113 T HN 0.590 nan 8.240 nan 0.000 0.485 114 L N 4.568 125.806 121.223 0.025 0.000 2.350 114 L HA 0.534 4.874 4.340 -0.001 0.000 0.275 114 L C 0.485 177.368 176.870 0.022 0.000 1.099 114 L CA -0.604 54.252 54.840 0.027 0.000 0.808 114 L CB 0.520 42.593 42.059 0.022 0.000 1.149 114 L HN 0.816 nan 8.230 nan 0.000 0.442 115 N N -0.922 117.789 118.700 0.019 0.000 3.449 115 N HA 0.123 4.862 4.740 -0.001 0.000 0.312 115 N C -0.050 175.407 175.510 -0.089 0.000 1.557 115 N CA -0.664 52.382 53.050 -0.007 0.000 0.864 115 N CB 0.441 38.959 38.487 0.052 0.000 1.799 115 N HN 0.172 nan 8.380 nan 0.000 0.554 116 S N -1.450 114.106 115.700 -0.240 0.000 2.440 116 S HA -0.059 4.411 4.470 -0.001 0.000 0.238 116 S C 0.526 174.800 174.600 -0.542 0.000 1.010 116 S CA 1.193 59.110 58.200 -0.471 0.000 0.972 116 S CB -0.648 62.122 63.200 -0.716 0.000 0.774 116 S HN 0.525 nan 8.310 nan 0.000 0.501 117 Y N -0.276 120.013 120.300 -0.018 0.000 2.449 117 Y HA 0.392 4.942 4.550 -0.001 0.000 0.254 117 Y C 0.098 176.011 175.900 0.022 0.000 1.140 117 Y CA -0.310 57.789 58.100 -0.002 0.000 1.272 117 Y CB 0.703 39.163 38.460 -0.000 0.000 1.114 117 Y HN -0.062 nan 8.280 nan 0.000 0.525 118 V N 1.839 121.822 119.914 0.116 0.000 2.498 118 V HA 0.377 4.496 4.120 -0.001 0.000 0.283 118 V C -0.811 175.318 176.094 0.058 0.000 1.015 118 V CA -0.751 61.606 62.300 0.096 0.000 0.867 118 V CB 1.285 33.158 31.823 0.084 0.000 1.025 118 V HN 0.006 nan 8.190 nan 0.000 0.441 119 Q N 3.107 122.946 119.800 0.065 0.000 2.456 119 Q HA 0.615 4.955 4.340 -0.001 0.000 0.283 119 Q C -0.889 175.157 176.000 0.078 0.000 1.084 119 Q CA -0.796 55.039 55.803 0.053 0.000 0.801 119 Q CB 3.325 32.083 28.738 0.033 0.000 1.434 119 Q HN 0.612 nan 8.270 nan 0.000 0.419 120 L N 0.907 122.173 121.223 0.071 0.000 2.453 120 L HA 0.315 4.654 4.340 -0.001 0.000 0.272 120 L C 1.068 177.998 176.870 0.099 0.000 1.182 120 L CA -0.260 54.630 54.840 0.084 0.000 0.858 120 L CB 0.132 42.233 42.059 0.070 0.000 1.120 120 L HN 0.645 nan 8.230 nan 0.000 0.474 121 G N 2.545 111.415 108.800 0.116 0.000 2.406 121 G HA2 0.358 4.317 3.960 -0.001 0.000 0.251 121 G HA3 0.358 4.317 3.960 -0.001 0.000 0.251 121 G C -0.189 174.777 174.900 0.110 0.000 1.271 121 G CA -0.478 44.706 45.100 0.139 0.000 0.859 121 G HN 0.355 nan 8.290 nan 0.000 0.540 122 V N 3.576 123.566 119.914 0.128 0.000 2.508 122 V HA 0.198 4.317 4.120 -0.001 0.000 0.281 122 V C 0.618 176.755 176.094 0.073 0.000 1.041 122 V CA -0.091 62.268 62.300 0.097 0.000 1.016 122 V CB 0.688 32.583 31.823 0.120 0.000 0.984 122 V HN 0.451 nan 8.190 nan 0.000 0.478 123 L N 7.306 128.545 121.223 0.027 0.000 2.334 123 L HA 0.557 4.897 4.340 -0.001 0.000 0.275 123 L C -1.946 174.882 176.870 -0.071 0.000 1.036 123 L CA -1.797 53.028 54.840 -0.025 0.000 0.807 123 L CB 1.958 44.008 42.059 -0.016 0.000 1.231 123 L HN 0.453 nan 8.230 nan 0.000 0.438 124 P HA 0.208 nan 4.420 nan 0.000 0.274 124 P C -0.390 176.849 177.300 -0.102 0.000 1.246 124 P CA -0.446 62.523 63.100 -0.218 0.000 0.795 124 P CB 0.433 31.787 31.700 -0.577 0.000 1.006 125 R N 0.952 121.421 120.500 -0.052 0.000 2.694 125 R HA 0.480 4.820 4.340 -0.001 0.000 0.268 125 R C 0.851 177.132 176.300 -0.031 0.000 1.061 125 R CA 0.126 56.210 56.100 -0.028 0.000 1.133 125 R CB -1.057 29.237 30.300 -0.009 0.000 1.020 125 R HN 0.769 nan 8.270 nan 0.000 0.475 126 A N 0.317 123.124 122.820 -0.021 0.000 2.565 126 A HA 0.458 4.778 4.320 -0.001 0.000 0.237 126 A C 1.851 179.422 177.584 -0.022 0.000 1.053 126 A CA 1.055 53.080 52.037 -0.020 0.000 0.755 126 A CB -0.537 18.455 19.000 -0.014 0.000 0.980 126 A HN 2.584 nan 8.150 nan 0.000 0.506 127 G N 1.890 110.672 108.800 -0.029 0.000 2.199 127 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.254 127 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.254 127 G C 0.509 175.401 174.900 -0.013 0.000 0.982 127 G CA 0.504 45.586 45.100 -0.030 0.000 0.632 127 G HN 1.287 nan 8.290 nan 0.000 0.529 128 T N 2.549 117.104 114.554 0.001 0.000 2.867 128 T HA 0.462 4.812 4.350 -0.001 0.000 0.297 128 T C 0.412 175.151 174.700 0.065 0.000 0.989 128 T CA 0.446 62.570 62.100 0.040 0.000 1.159 128 T CB 1.030 69.941 68.868 0.073 0.000 0.928 128 T HN 0.265 nan 8.240 nan 0.000 0.538 129 I N 3.918 124.519 120.570 0.052 0.000 2.509 129 I HA 0.374 4.543 4.170 -0.001 0.000 0.293 129 I C 0.122 176.255 176.117 0.027 0.000 1.020 129 I CA -0.935 60.390 61.300 0.041 0.000 1.088 129 I CB 1.612 39.618 38.000 0.009 0.000 1.267 129 I HN 0.498 nan 8.210 nan 0.000 0.430 130 L N 4.369 125.592 121.223 0.000 0.000 2.350 130 L HA 0.532 4.872 4.340 -0.001 0.000 0.275 130 L C 0.931 177.775 176.870 -0.043 0.000 1.099 130 L CA -0.498 54.306 54.840 -0.060 0.000 0.808 130 L CB 0.993 42.965 42.059 -0.146 0.000 1.149 130 L HN 0.707 nan 8.230 nan 0.000 0.442 131 A N 2.455 125.248 122.820 -0.045 0.000 2.466 131 A HA 0.056 4.376 4.320 -0.001 0.000 0.238 131 A C 0.225 177.783 177.584 -0.044 0.000 1.074 131 A CA -0.254 51.763 52.037 -0.034 0.000 0.774 131 A CB -0.085 18.897 19.000 -0.030 0.000 1.015 131 A HN 0.809 nan 8.150 nan 0.000 0.498 132 N N 0.551 119.230 118.700 -0.035 0.000 2.345 132 N HA -0.075 4.665 4.740 -0.001 0.000 0.243 132 N C 0.583 176.065 175.510 -0.048 0.000 1.246 132 N CA 1.518 54.542 53.050 -0.044 0.000 0.863 132 N CB -0.047 38.415 38.487 -0.041 0.000 1.096 132 N HN 0.762 nan 8.380 nan 0.000 0.446 133 N N 0.073 118.737 118.700 -0.059 0.000 2.741 133 N HA -0.217 4.523 4.740 -0.001 0.000 0.250 133 N C -1.337 174.131 175.510 -0.070 0.000 1.115 133 N CA 0.950 53.963 53.050 -0.061 0.000 0.724 133 N CB -1.273 37.197 38.487 -0.029 0.000 1.090 133 N HN 0.439 nan 8.380 nan 0.000 0.558 134 S N 0.997 116.641 115.700 -0.094 0.000 2.564 134 S HA 0.315 4.784 4.470 -0.001 0.000 0.278 134 S C -2.245 172.278 174.600 -0.128 0.000 1.333 134 S CA -0.684 57.456 58.200 -0.099 0.000 1.048 134 S CB 1.110 64.231 63.200 -0.131 0.000 0.900 134 S HN 0.188 nan 8.310 nan 0.000 0.505 135 P HA 0.328 nan 4.420 nan 0.000 0.276 135 P C -1.015 176.278 177.300 -0.012 0.000 1.253 135 P CA -0.219 62.882 63.100 0.002 0.000 0.766 135 P CB -0.002 31.829 31.700 0.219 0.000 0.845 136 c N 3.761 122.254 118.600 -0.178 0.000 3.090 136 c HA 0.544 5.113 4.570 -0.001 0.000 0.305 136 c C -0.828 173.144 174.090 -0.197 0.000 1.292 136 c CA -0.482 55.810 56.329 -0.061 0.000 1.482 136 c CB 1.393 43.782 42.510 -0.202 0.000 1.897 136 c HN 0.498 nan 8.230 nan 0.000 0.469 137 Y N 1.001 121.338 120.300 0.061 0.000 2.376 137 Y HA 0.632 5.181 4.550 -0.001 0.000 0.340 137 Y C 0.189 175.985 175.900 -0.174 0.000 0.965 137 Y CA -0.485 57.588 58.100 -0.044 0.000 1.078 137 Y CB 1.257 39.634 38.460 -0.138 0.000 1.193 137 Y HN 0.640 nan 8.280 nan 0.000 0.452 138 I N 3.710 124.279 120.570 -0.002 0.000 2.472 138 I HA 0.448 4.618 4.170 -0.001 0.000 0.290 138 I C -0.334 175.721 176.117 -0.103 0.000 1.016 138 I CA -0.059 61.222 61.300 -0.031 0.000 1.348 138 I CB 0.854 38.920 38.000 0.110 0.000 1.417 138 I HN 0.788 nan 8.210 nan 0.000 0.521 139 T N 2.759 117.210 114.554 -0.172 0.000 2.906 139 T HA 0.927 5.276 4.350 -0.001 0.000 0.295 139 T C -0.389 174.195 174.700 -0.193 0.000 1.061 139 T CA -0.514 61.427 62.100 -0.264 0.000 1.000 139 T CB 1.908 70.490 68.868 -0.477 0.000 1.103 139 T HN 1.053 nan 8.240 nan 0.000 0.486 140 G N -0.128 108.493 108.800 -0.298 0.000 2.316 140 G HA2 0.353 4.313 3.960 -0.001 0.000 0.296 140 G HA3 0.353 4.313 3.960 -0.001 0.000 0.296 140 G C -1.151 173.553 174.900 -0.327 0.000 1.399 140 G CA -0.861 44.092 45.100 -0.245 0.000 0.833 140 G HN 0.682 nan 8.290 nan 0.000 0.565 141 W N 1.123 122.375 121.300 -0.080 0.000 3.102 141 W HA 0.375 5.035 4.660 -0.000 0.000 0.401 141 W C 1.184 177.634 176.519 -0.114 0.000 1.070 141 W CA -0.126 57.099 57.345 -0.201 0.000 1.921 141 W CB 0.816 29.966 29.460 -0.516 0.000 1.118 141 W HN 0.830 nan 8.180 nan 0.000 0.647 142 G N 1.050 109.958 108.800 0.179 0.000 2.716 142 G HA2 0.248 4.208 3.960 -0.001 0.000 0.251 142 G HA3 0.248 4.208 3.960 -0.001 0.000 0.251 142 G C 0.173 175.147 174.900 0.124 0.000 1.224 142 G CA -0.650 44.559 45.100 0.182 0.000 0.891 142 G HN -0.037 nan 8.290 nan 0.000 0.561 143 L N -0.094 121.201 121.223 0.119 0.000 2.543 143 L HA 0.004 4.343 4.340 -0.001 0.000 0.285 143 L C 2.024 178.937 176.870 0.071 0.000 1.236 143 L CA 0.576 55.471 54.840 0.091 0.000 0.871 143 L CB 0.404 42.515 42.059 0.086 0.000 1.121 143 L HN 0.801 nan 8.230 nan 0.000 0.501 144 T N -0.582 114.008 114.554 0.061 0.000 3.081 144 T HA 0.201 4.551 4.350 -0.001 0.000 0.250 144 T C 0.788 175.516 174.700 0.046 0.000 1.100 144 T CA -0.017 62.113 62.100 0.049 0.000 1.038 144 T CB 0.274 69.168 68.868 0.044 0.000 0.962 144 T HN 0.618 nan 8.240 nan 0.000 0.516 148 N N 0.476 119.203 118.700 0.046 0.000 2.725 148 N HA -0.157 4.582 4.740 -0.001 0.000 0.249 148 N C 0.574 176.111 175.510 0.044 0.000 1.103 148 N CA 1.521 54.598 53.050 0.044 0.000 0.707 148 N CB -0.880 37.628 38.487 0.035 0.000 1.043 148 N HN 0.932 nan 8.380 nan 0.000 0.553 149 G N -0.325 108.505 108.800 0.050 0.000 2.773 149 G HA2 0.526 4.486 3.960 -0.001 0.000 0.186 149 G HA3 0.526 4.486 3.960 -0.001 0.000 0.186 149 G C 0.025 174.959 174.900 0.056 0.000 1.411 149 G CA -0.065 45.064 45.100 0.048 0.000 1.054 149 G HN 0.332 nan 8.290 nan 0.000 0.579 150 Q N -1.038 118.796 119.800 0.057 0.000 2.399 150 Q HA 0.632 4.972 4.340 -0.001 0.000 0.276 150 Q C -0.777 175.266 176.000 0.073 0.000 1.098 150 Q CA -0.906 54.935 55.803 0.063 0.000 0.827 150 Q CB 1.931 30.701 28.738 0.053 0.000 1.386 150 Q HN 0.356 nan 8.270 nan 0.000 0.443 151 L N 1.310 122.584 121.223 0.085 0.000 2.499 151 L HA 0.273 4.612 4.340 -0.001 0.000 0.281 151 L C 0.427 177.346 176.870 0.082 0.000 1.234 151 L CA -0.212 54.685 54.840 0.095 0.000 0.839 151 L CB 0.252 42.367 42.059 0.095 0.000 1.104 151 L HN 0.852 nan 8.230 nan 0.000 0.500 152 A N 2.066 124.946 122.820 0.100 0.000 2.371 152 A HA 0.180 4.500 4.320 -0.001 0.000 0.257 152 A C 0.801 178.473 177.584 0.147 0.000 1.089 152 A CA -0.261 51.837 52.037 0.103 0.000 0.794 152 A CB 0.600 19.642 19.000 0.071 0.000 1.029 152 A HN 0.901 nan 8.150 nan 0.000 0.488 153 Q N 0.277 120.140 119.800 0.104 0.000 2.062 153 Q HA -0.029 4.310 4.340 -0.001 0.000 0.196 153 Q C 0.726 176.827 176.000 0.169 0.000 0.967 153 Q CA 1.559 57.419 55.803 0.096 0.000 0.832 153 Q CB -0.278 28.491 28.738 0.051 0.000 0.899 153 Q HN 0.934 nan 8.270 nan 0.000 0.442 154 T N -0.999 113.605 114.554 0.084 0.000 2.902 154 T HA 0.424 4.773 4.350 -0.001 0.000 0.283 154 T C -0.113 174.446 174.700 -0.234 0.000 1.009 154 T CA -0.931 61.114 62.100 -0.092 0.000 1.051 154 T CB 1.385 70.161 68.868 -0.154 0.000 0.999 154 T HN 0.015 nan 8.240 nan 0.000 0.474 155 L N 2.759 123.652 121.223 -0.549 0.000 2.540 155 L HA 0.193 4.532 4.340 -0.001 0.000 0.276 155 L C 0.107 176.724 176.870 -0.421 0.000 1.212 155 L CA 0.827 55.125 54.840 -0.903 0.000 0.893 155 L CB -0.095 41.521 42.059 -0.738 0.000 1.138 155 L HN 0.656 nan 8.230 nan 0.000 0.491 156 Q N 4.501 124.068 119.800 -0.389 0.000 2.297 156 Q HA 0.442 4.781 4.340 -0.001 0.000 0.268 156 Q C -1.048 174.874 176.000 -0.130 0.000 1.045 156 Q CA -0.591 55.117 55.803 -0.159 0.000 0.861 156 Q CB 2.011 30.690 28.738 -0.099 0.000 1.344 156 Q HN 0.757 nan 8.270 nan 0.000 0.452 157 Q N -0.756 119.036 119.800 -0.015 0.000 2.397 157 Q HA 0.871 5.210 4.340 -0.001 0.000 0.275 157 Q C -1.674 174.423 176.000 0.162 0.000 1.090 157 Q CA -1.102 54.720 55.803 0.031 0.000 0.809 157 Q CB 2.260 31.043 28.738 0.075 0.000 1.362 157 Q HN 0.531 nan 8.270 nan 0.000 0.431 158 A N 1.942 124.890 122.820 0.214 0.000 2.422 158 A HA 0.469 4.789 4.320 -0.001 0.000 0.302 158 A C -2.030 175.665 177.584 0.185 0.000 1.041 158 A CA -0.657 51.511 52.037 0.218 0.000 0.708 158 A CB 1.256 20.323 19.000 0.112 0.000 1.257 158 A HN 0.718 nan 8.150 nan 0.000 0.414 159 Y N 2.906 123.161 120.300 -0.076 0.000 2.480 159 Y HA 0.522 5.072 4.550 -0.001 0.000 0.341 159 Y C -0.706 175.062 175.900 -0.220 0.000 1.031 159 Y CA -0.349 57.469 58.100 -0.470 0.000 1.295 159 Y CB 0.310 38.541 38.460 -0.382 0.000 1.162 159 Y HN 0.476 nan 8.280 nan 0.000 0.523 160 L N 10.169 131.051 121.223 -0.569 0.000 2.454 160 L HA 0.369 4.709 4.340 -0.001 0.000 0.258 160 L C -2.516 174.054 176.870 -0.500 0.000 1.025 160 L CA -2.059 52.550 54.840 -0.385 0.000 0.901 160 L CB 1.488 43.462 42.059 -0.142 0.000 1.210 160 L HN 0.526 nan 8.230 nan 0.000 0.457 161 P HA 0.071 nan 4.420 nan 0.000 0.271 161 P C 0.147 177.315 177.300 -0.221 0.000 1.218 161 P CA -0.119 62.725 63.100 -0.427 0.000 0.780 161 P CB 0.590 32.088 31.700 -0.336 0.000 0.901 162 T N -0.760 113.685 114.554 -0.180 0.000 2.856 162 T HA 0.250 4.599 4.350 -0.001 0.000 0.306 162 T C 0.000 174.659 174.700 -0.069 0.000 1.062 162 T CA -0.410 61.622 62.100 -0.113 0.000 1.083 162 T CB 0.048 68.848 68.868 -0.113 0.000 0.984 162 T HN 0.087 nan 8.240 nan 0.000 0.542 163 V N 3.554 123.448 119.914 -0.035 0.000 2.376 163 V HA 0.310 4.430 4.120 -0.001 0.000 0.287 163 V C 0.056 176.121 176.094 -0.049 0.000 1.015 163 V CA -1.120 61.149 62.300 -0.052 0.000 0.834 163 V CB 0.987 32.791 31.823 -0.031 0.000 1.001 163 V HN 1.157 nan 8.190 nan 0.000 0.428 164 D N 2.849 123.213 120.400 -0.060 0.000 2.362 164 D HA -0.099 4.541 4.640 -0.001 0.000 0.238 164 D C 1.023 177.325 176.300 0.005 0.000 1.212 164 D CA -0.062 53.931 54.000 -0.012 0.000 0.902 164 D CB 0.651 41.446 40.800 -0.009 0.000 1.180 164 D HN 0.504 nan 8.370 nan 0.000 0.445 165 Y N 1.188 121.461 120.300 -0.045 0.000 2.207 165 Y HA -0.169 4.380 4.550 -0.001 0.000 0.287 165 Y C 2.398 178.278 175.900 -0.035 0.000 1.156 165 Y CA 2.407 60.489 58.100 -0.030 0.000 1.182 165 Y CB -0.612 37.837 38.460 -0.018 0.000 0.979 165 Y HN 0.494 nan 8.280 nan 0.000 0.521 166 A N 0.635 123.397 122.820 -0.097 0.000 1.892 166 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 166 A C 2.306 179.745 177.584 -0.241 0.000 1.188 166 A CA 2.312 54.244 52.037 -0.174 0.000 0.631 166 A CB -1.145 17.827 19.000 -0.045 0.000 0.822 166 A HN 0.589 nan 8.150 nan 0.000 0.447 167 I N -1.378 119.047 120.570 -0.243 0.000 2.233 167 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 167 I C 2.643 178.462 176.117 -0.497 0.000 1.093 167 I CA 1.072 62.142 61.300 -0.384 0.000 1.380 167 I CB -0.430 37.304 38.000 -0.443 0.000 1.067 167 I HN 0.516 nan 8.210 nan 0.000 0.413 168 c N 1.037 119.429 118.600 -0.347 0.000 2.435 168 c HA -0.058 4.512 4.570 -0.001 0.000 0.279 168 c C 2.294 176.385 174.090 0.002 0.000 1.321 168 c CA 1.070 57.318 56.329 -0.135 0.000 1.752 168 c CB -1.128 41.388 42.510 0.010 0.000 1.959 168 c HN 0.562 nan 8.230 nan 0.000 0.500 169 S N 0.559 116.122 115.700 -0.228 0.000 3.965 169 S HA 0.254 4.724 4.470 -0.001 0.000 0.195 169 S C 1.034 175.576 174.600 -0.098 0.000 1.449 169 S CA 0.664 58.747 58.200 -0.195 0.000 0.965 169 S CB -0.246 62.599 63.200 -0.591 0.000 1.459 169 S HN 1.004 nan 8.310 nan 0.000 0.476 170 S N 0.254 115.991 115.700 0.061 0.000 2.602 170 S HA -0.374 4.096 4.470 -0.001 0.000 0.338 170 S C 0.759 175.262 174.600 -0.162 0.000 1.389 170 S CA 1.985 60.161 58.200 -0.041 0.000 1.191 170 S CB -1.552 61.617 63.200 -0.051 0.000 0.636 170 S HN 0.781 nan 8.310 nan 0.000 0.528 171 Y N -0.806 119.447 120.300 -0.079 0.000 3.098 171 Y HA 0.462 5.012 4.550 -0.001 0.000 0.204 171 Y C 1.963 177.769 175.900 -0.157 0.000 0.896 171 Y CA 0.135 58.166 58.100 -0.115 0.000 1.051 171 Y CB -0.654 37.807 38.460 0.001 0.000 1.077 171 Y HN 0.218 nan 8.280 nan 0.000 0.463 172 W N 0.335 121.750 121.300 0.192 0.000 3.220 172 W HA 0.360 5.019 4.660 -0.001 0.000 0.328 172 W C 1.204 177.773 176.519 0.082 0.000 1.205 172 W CA 0.626 58.046 57.345 0.125 0.000 1.773 172 W CB -0.086 29.462 29.460 0.147 0.000 1.086 172 W HN 0.638 nan 8.180 nan 0.000 0.622 173 G N 1.393 110.343 108.800 0.249 0.000 2.594 173 G HA2 -0.459 3.500 3.960 -0.001 0.000 0.297 173 G HA3 -0.459 3.500 3.960 -0.001 0.000 0.297 173 G C 1.160 176.143 174.900 0.140 0.000 1.273 173 G CA 1.189 46.375 45.100 0.144 0.000 0.974 173 G HN 0.429 nan 8.290 nan 0.000 0.552 174 S N -1.228 114.540 115.700 0.113 0.000 2.555 174 S HA 0.034 4.503 4.470 -0.001 0.000 0.230 174 S C 2.034 176.710 174.600 0.128 0.000 0.978 174 S CA 1.963 60.227 58.200 0.106 0.000 0.934 174 S CB -0.277 62.970 63.200 0.078 0.000 0.766 174 S HN 0.918 nan 8.310 nan 0.000 0.533 175 T N 1.869 116.530 114.554 0.177 0.000 2.833 175 T HA 0.055 4.405 4.350 -0.001 0.000 0.269 175 T C 0.719 175.511 174.700 0.154 0.000 1.054 175 T CA 0.780 62.982 62.100 0.170 0.000 1.135 175 T CB -0.236 68.827 68.868 0.325 0.000 0.869 175 T HN 0.281 nan 8.240 nan 0.000 0.466 176 V N 2.732 122.755 119.914 0.182 0.000 2.509 176 V HA 0.294 4.413 4.120 -0.001 0.000 0.284 176 V C 0.097 176.329 176.094 0.231 0.000 1.047 176 V CA -0.549 61.836 62.300 0.142 0.000 0.952 176 V CB 1.376 33.248 31.823 0.080 0.000 0.988 176 V HN 0.170 nan 8.190 nan 0.000 0.469 177 K N 3.016 123.535 120.400 0.199 0.000 2.258 177 K HA 0.365 4.684 4.320 -0.001 0.000 0.236 177 K C 0.659 177.306 176.600 0.078 0.000 1.008 177 K CA -0.929 55.461 56.287 0.171 0.000 0.869 177 K CB 0.814 33.331 32.500 0.027 0.000 1.171 177 K HN 0.437 nan 8.250 nan 0.000 0.447 178 N N 0.424 118.978 118.700 -0.243 0.000 2.550 178 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 178 N C 0.721 176.095 175.510 -0.227 0.000 1.110 178 N CA 0.817 53.558 53.050 -0.515 0.000 0.912 178 N CB 0.096 38.157 38.487 -0.711 0.000 0.968 178 N HN 0.517 nan 8.380 nan 0.000 0.448 179 S N -1.289 114.322 115.700 -0.148 0.000 2.650 179 S HA 0.195 4.664 4.470 -0.001 0.000 0.219 179 S C 0.485 175.088 174.600 0.005 0.000 0.960 179 S CA -0.177 57.965 58.200 -0.097 0.000 0.925 179 S CB -0.258 62.849 63.200 -0.155 0.000 0.775 179 S HN 0.146 nan 8.310 nan 0.000 0.525 180 M N 0.848 120.453 119.600 0.009 0.000 2.644 180 M HA 0.552 5.031 4.480 -0.001 0.000 0.304 180 M C -1.328 175.006 176.300 0.057 0.000 1.215 180 M CA -0.800 54.522 55.300 0.036 0.000 0.871 180 M CB 2.533 35.135 32.600 0.004 0.000 1.740 180 M HN -0.140 nan 8.290 nan 0.000 0.464 181 V N 0.773 120.737 119.914 0.083 0.000 2.555 181 V HA 0.435 4.555 4.120 -0.001 0.000 0.302 181 V C -0.799 175.386 176.094 0.151 0.000 1.038 181 V CA -0.741 61.614 62.300 0.091 0.000 0.887 181 V CB 1.758 33.606 31.823 0.042 0.000 0.991 181 V HN 0.954 nan 8.190 nan 0.000 0.434 182 c N 3.766 122.429 118.600 0.105 0.000 2.366 182 c HA 0.959 5.529 4.570 -0.001 0.000 0.345 182 c C 0.462 174.637 174.090 0.142 0.000 1.209 182 c CA -0.477 55.932 56.329 0.134 0.000 2.050 182 c CB 0.645 43.221 42.510 0.109 0.000 2.359 182 c HN 1.054 nan 8.230 nan 0.000 0.527 183 A N 2.131 125.088 122.820 0.229 0.000 2.517 183 A HA 0.875 5.194 4.320 -0.001 0.000 0.297 183 A C 0.029 177.690 177.584 0.128 0.000 1.050 183 A CA 0.499 52.604 52.037 0.112 0.000 0.694 183 A CB 0.840 19.830 19.000 -0.017 0.000 1.277 183 A HN 2.413 nan 8.150 nan 0.000 0.400 184 G N 1.058 109.881 108.800 0.038 0.000 2.662 184 G HA2 0.439 4.398 3.960 -0.001 0.000 0.236 184 G HA3 0.439 4.398 3.960 -0.001 0.000 0.236 184 G C 1.419 176.370 174.900 0.085 0.000 1.212 184 G CA 1.454 46.577 45.100 0.037 0.000 0.968 184 G HN 2.864 nan 8.290 nan 0.000 0.576 185 G N -0.206 108.648 108.800 0.091 0.000 2.136 185 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.242 185 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.242 185 G C 0.796 175.716 174.900 0.033 0.000 0.989 185 G CA 1.476 46.624 45.100 0.080 0.000 0.682 185 G HN 2.244 nan 8.290 nan 0.000 0.522 186 D N -0.047 120.371 120.400 0.031 0.000 2.349 186 D HA 0.346 4.986 4.640 -0.001 0.000 0.224 186 D C 1.764 178.067 176.300 0.004 0.000 1.029 186 D CA 0.718 54.729 54.000 0.018 0.000 0.879 186 D CB -0.619 40.198 40.800 0.028 0.000 0.906 186 D HN 1.631 nan 8.370 nan 0.000 0.528 187 G N 0.899 109.699 108.800 -0.001 0.000 2.137 187 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.237 187 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.237 187 G C 0.072 174.976 174.900 0.006 0.000 1.002 187 G CA -0.143 44.951 45.100 -0.009 0.000 0.702 187 G HN 0.464 nan 8.290 nan 0.000 0.515 188 R N 0.132 120.657 120.500 0.042 0.000 2.465 188 R HA 0.220 4.560 4.340 -0.001 0.000 0.273 188 R C 0.802 177.133 176.300 0.051 0.000 0.952 188 R CA 1.603 57.733 56.100 0.051 0.000 1.103 188 R CB 0.032 30.367 30.300 0.058 0.000 0.861 188 R HN 1.306 nan 8.270 nan 0.000 0.425 189 S N -0.148 115.586 115.700 0.056 0.000 2.611 189 S HA 0.442 4.912 4.470 -0.001 0.000 0.270 189 S C -0.250 174.386 174.600 0.060 0.000 1.131 189 S CA -0.730 57.507 58.200 0.061 0.000 0.826 189 S CB 1.124 64.356 63.200 0.054 0.000 1.095 189 S HN 0.752 nan 8.310 nan 0.000 0.461 190 G N -0.541 108.288 108.800 0.050 0.000 2.651 190 G HA2 0.573 4.533 3.960 -0.001 0.000 0.260 190 G HA3 0.573 4.533 3.960 -0.001 0.000 0.260 190 G C -0.174 174.748 174.900 0.037 0.000 1.216 190 G CA -0.084 45.036 45.100 0.034 0.000 0.913 190 G HN 1.285 nan 8.290 nan 0.000 0.535 191 c N -1.630 117.003 118.600 0.055 0.000 3.320 191 c HA 0.513 5.082 4.570 -0.001 0.000 0.335 191 c C -0.655 173.494 174.090 0.098 0.000 1.430 191 c CA -0.726 55.646 56.329 0.072 0.000 1.271 191 c CB 1.038 43.591 42.510 0.072 0.000 1.609 191 c HN 0.823 nan 8.230 nan 0.000 0.457 192 Q N 0.752 120.617 119.800 0.108 0.000 2.304 192 Q HA 0.411 4.751 4.340 -0.001 0.000 0.301 192 Q C 1.042 177.146 176.000 0.174 0.000 1.063 192 Q CA 2.229 58.113 55.803 0.135 0.000 0.947 192 Q CB 0.228 29.040 28.738 0.123 0.000 1.201 192 Q HN 1.526 nan 8.270 nan 0.000 0.389 193 G N 2.380 111.303 108.800 0.206 0.000 2.234 193 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.235 193 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.235 193 G C 0.512 175.624 174.900 0.354 0.000 0.997 193 G CA 0.180 45.460 45.100 0.300 0.000 0.623 193 G HN 0.638 nan 8.290 nan 0.000 0.514 194 D N 0.978 121.513 120.400 0.224 0.000 2.305 194 D HA 0.177 4.817 4.640 -0.001 0.000 0.206 194 D C 1.439 177.817 176.300 0.131 0.000 0.974 194 D CA 0.764 54.872 54.000 0.180 0.000 0.871 194 D CB 0.031 40.895 40.800 0.107 0.000 0.947 194 D HN 0.370 nan 8.370 nan 0.000 0.516 195 S N -0.403 115.367 115.700 0.117 0.000 2.571 195 S HA 0.238 4.708 4.470 -0.001 0.000 0.298 195 S C 1.594 176.184 174.600 -0.017 0.000 1.280 195 S CA 0.918 59.157 58.200 0.065 0.000 1.052 195 S CB 0.783 64.064 63.200 0.136 0.000 0.799 195 S HN 0.492 nan 8.310 nan 0.000 0.501 196 G N 1.979 110.743 108.800 -0.060 0.000 2.284 196 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.247 196 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.247 196 G C 0.447 175.353 174.900 0.011 0.000 1.012 196 G CA 0.096 45.154 45.100 -0.070 0.000 0.618 196 G HN 1.145 nan 8.290 nan 0.000 0.521 197 G N 0.877 109.710 108.800 0.055 0.000 2.588 197 G HA2 0.634 4.594 3.960 -0.001 0.000 0.281 197 G HA3 0.634 4.594 3.960 -0.001 0.000 0.281 197 G C -2.028 172.883 174.900 0.018 0.000 1.236 197 G CA -0.311 44.827 45.100 0.063 0.000 0.969 197 G HN 0.366 nan 8.290 nan 0.000 0.504 198 P HA 0.263 nan 4.420 nan 0.000 0.282 198 P C -0.991 176.080 177.300 -0.381 0.000 1.249 198 P CA -0.494 62.430 63.100 -0.293 0.000 0.806 198 P CB 1.824 33.177 31.700 -0.578 0.000 0.984 199 L N 4.209 125.184 121.223 -0.412 0.000 2.298 199 L HA 0.361 4.700 4.340 -0.001 0.000 0.284 199 L C -0.274 176.365 176.870 -0.385 0.000 1.013 199 L CA -0.372 54.156 54.840 -0.519 0.000 0.824 199 L CB 0.154 41.642 42.059 -0.952 0.000 1.221 199 L HN 0.352 nan 8.230 nan 0.000 0.418 200 H N 4.540 123.544 119.070 -0.109 0.000 2.552 200 H HA 0.387 4.942 4.556 -0.001 0.000 0.311 200 H C -0.818 174.687 175.328 0.295 0.000 1.071 200 H CA -0.538 55.584 56.048 0.123 0.000 1.307 200 H CB 1.104 30.902 29.762 0.060 0.000 1.416 200 H HN 0.584 nan 8.280 nan 0.000 0.464 201 c N 4.037 122.862 118.600 0.375 0.000 2.455 201 c HA 0.212 4.782 4.570 -0.001 0.000 0.320 201 c C 0.334 174.429 174.090 0.008 0.000 1.226 201 c CA -0.925 55.482 56.329 0.130 0.000 1.569 201 c CB 1.324 43.676 42.510 -0.263 0.000 2.200 201 c HN 0.636 nan 8.230 nan 0.000 0.491 202 L N 4.269 125.358 121.223 -0.223 0.000 2.315 202 L HA 0.646 4.985 4.340 -0.001 0.000 0.283 202 L C -0.539 176.190 176.870 -0.235 0.000 1.089 202 L CA 0.644 55.183 54.840 -0.501 0.000 0.833 202 L CB 0.405 42.100 42.059 -0.606 0.000 1.170 202 L HN 0.562 nan 8.230 nan 0.000 0.442 203 V N 4.947 124.767 119.914 -0.156 0.000 2.569 203 V HA 0.354 4.474 4.120 -0.001 0.000 0.301 203 V C 0.144 176.212 176.094 -0.043 0.000 1.044 203 V CA -1.008 61.247 62.300 -0.074 0.000 0.874 203 V CB 1.527 33.347 31.823 -0.006 0.000 1.002 203 V HN 0.844 nan 8.190 nan 0.000 0.424 204 N N 3.500 122.176 118.700 -0.040 0.000 2.727 204 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 204 N C 1.128 176.620 175.510 -0.030 0.000 1.048 204 N CA 0.884 53.920 53.050 -0.024 0.000 0.714 204 N CB -0.756 37.728 38.487 -0.005 0.000 0.959 204 N HN 1.544 nan 8.380 nan 0.000 0.544 205 G N -0.906 107.859 108.800 -0.058 0.000 2.205 205 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.261 205 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.261 205 G C -0.141 174.724 174.900 -0.057 0.000 0.980 205 G CA 0.675 45.741 45.100 -0.056 0.000 0.632 205 G HN 0.617 nan 8.290 nan 0.000 0.533 206 Q N -0.431 119.336 119.800 -0.056 0.000 2.340 206 Q HA 0.615 4.954 4.340 -0.001 0.000 0.268 206 Q C -0.904 175.090 176.000 -0.009 0.000 1.031 206 Q CA -1.020 54.787 55.803 0.007 0.000 0.804 206 Q CB 1.155 29.920 28.738 0.045 0.000 1.286 206 Q HN 0.267 nan 8.270 nan 0.000 0.448 207 Y N 1.167 121.548 120.300 0.135 0.000 2.377 207 Y HA 0.448 4.998 4.550 -0.001 0.000 0.330 207 Y C 0.325 176.362 175.900 0.229 0.000 1.108 207 Y CA 0.326 58.558 58.100 0.220 0.000 1.308 207 Y CB 1.396 40.037 38.460 0.301 0.000 1.216 207 Y HN 0.662 nan 8.280 nan 0.000 0.518 208 A N 2.218 125.282 122.820 0.407 0.000 2.469 208 A HA 0.711 5.031 4.320 -0.001 0.000 0.299 208 A C -1.449 176.353 177.584 0.363 0.000 1.098 208 A CA -0.817 51.420 52.037 0.334 0.000 0.737 208 A CB 1.068 20.210 19.000 0.238 0.000 1.312 208 A HN 0.442 nan 8.150 nan 0.000 0.414 209 V N 3.098 123.125 119.914 0.188 0.000 2.338 209 V HA 0.144 4.263 4.120 -0.001 0.000 0.255 209 V C 0.859 176.955 176.094 0.004 0.000 1.082 209 V CA 0.079 62.419 62.300 0.067 0.000 0.951 209 V CB -0.623 31.207 31.823 0.012 0.000 1.102 209 V HN 0.990 nan 8.190 nan 0.000 0.489 210 H N 3.045 122.075 119.070 -0.066 0.000 2.544 210 H HA 0.228 4.784 4.556 -0.001 0.000 0.269 210 H C 1.121 176.390 175.328 -0.097 0.000 0.970 210 H CA 0.709 56.715 56.048 -0.069 0.000 1.219 210 H CB 1.222 30.934 29.762 -0.082 0.000 1.421 210 H HN 0.678 nan 8.280 nan 0.000 0.555 211 G N 0.366 109.124 108.800 -0.071 0.000 2.612 211 G HA2 0.443 4.402 3.960 -0.001 0.000 0.298 211 G HA3 0.443 4.402 3.960 -0.001 0.000 0.298 211 G C -1.374 173.553 174.900 0.045 0.000 1.336 211 G CA -0.363 44.709 45.100 -0.047 0.000 0.953 211 G HN -0.019 nan 8.290 nan 0.000 0.482 212 V N 1.355 121.359 119.914 0.149 0.000 2.378 212 V HA 0.339 4.458 4.120 -0.001 0.000 0.288 212 V C 0.459 176.662 176.094 0.181 0.000 1.016 212 V CA -0.652 61.715 62.300 0.112 0.000 0.840 212 V CB 1.296 33.115 31.823 -0.007 0.000 0.994 212 V HN 0.821 nan 8.190 nan 0.000 0.431 213 T N 3.543 118.217 114.554 0.201 0.000 2.871 213 T HA 0.066 4.415 4.350 -0.001 0.000 0.296 213 T C 1.021 175.655 174.700 -0.109 0.000 0.998 213 T CA 0.862 62.912 62.100 -0.082 0.000 1.162 213 T CB 1.003 69.845 68.868 -0.042 0.000 0.947 213 T HN 0.828 nan 8.240 nan 0.000 0.536 214 S N 2.261 117.820 115.700 -0.235 0.000 2.979 214 S HA 0.454 4.924 4.470 -0.001 0.000 0.243 214 S C -0.210 174.472 174.600 0.137 0.000 1.036 214 S CA -0.410 57.811 58.200 0.036 0.000 0.846 214 S CB 0.238 63.463 63.200 0.041 0.000 0.806 214 S HN 0.677 nan 8.310 nan 0.000 0.568 215 F N 0.384 120.202 119.950 -0.220 0.000 2.668 215 F HA 0.743 5.270 4.527 -0.001 0.000 0.309 215 F C -0.099 175.609 175.800 -0.153 0.000 1.117 215 F CA -0.631 57.259 58.000 -0.183 0.000 0.951 215 F CB 1.191 40.077 39.000 -0.191 0.000 1.323 215 F HN 0.046 nan 8.300 nan 0.000 0.451 216 V N -0.011 120.040 119.914 0.228 0.000 5.259 216 V HA 0.573 4.692 4.120 -0.001 0.000 0.136 216 V C 1.073 177.507 176.094 0.567 0.000 0.888 216 V CA -0.214 62.276 62.300 0.317 0.000 1.412 216 V CB 0.233 32.157 31.823 0.167 0.000 2.358 216 V HN 0.829 nan 8.190 nan 0.000 0.398 217 R N -0.617 119.974 120.500 0.151 0.000 2.254 217 R HA 0.493 4.832 4.340 -0.001 0.000 0.193 217 R C 2.112 178.437 176.300 0.043 0.000 0.929 217 R CA 0.332 56.480 56.100 0.080 0.000 1.038 217 R CB 0.115 30.447 30.300 0.054 0.000 1.009 217 R HN 0.495 nan 8.270 nan 0.000 0.512 218 L N -0.177 121.058 121.223 0.021 0.000 2.217 218 L HA 0.073 4.413 4.340 -0.001 0.000 0.211 218 L C 0.921 177.794 176.870 0.006 0.000 1.107 218 L CA 0.744 55.581 54.840 -0.006 0.000 0.783 218 L CB 0.139 42.171 42.059 -0.044 0.000 0.919 218 L HN 0.309 nan 8.230 nan 0.000 0.442 219 G N -3.146 105.669 108.800 0.025 0.000 2.337 219 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.298 219 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.298 219 G C -0.703 174.228 174.900 0.051 0.000 1.335 219 G CA -0.462 44.658 45.100 0.033 0.000 0.875 219 G HN -0.214 nan 8.290 nan 0.000 0.579 220 c N 0.187 118.817 118.600 0.051 0.000 2.507 220 c HA 0.534 5.104 4.570 -0.001 0.000 0.301 220 c C 0.611 174.731 174.090 0.051 0.000 1.351 220 c CA 0.486 56.852 56.329 0.060 0.000 1.650 220 c CB -2.371 40.173 42.510 0.057 0.000 1.676 220 c HN 1.009 nan 8.230 nan 0.000 0.594 221 V N -0.490 119.415 119.914 -0.015 0.000 2.402 221 V HA -0.018 4.102 4.120 -0.001 0.000 0.262 221 V C -0.059 175.979 176.094 -0.093 0.000 1.828 221 V CA -0.580 61.684 62.300 -0.060 0.000 0.730 221 V CB -0.346 31.424 31.823 -0.087 0.000 1.288 221 V HN 0.298 nan 8.190 nan 0.000 0.484 222 T N 6.139 120.630 114.554 -0.105 0.000 2.902 222 T HA 0.343 4.692 4.350 -0.001 0.000 0.301 222 T C 0.980 175.536 174.700 -0.239 0.000 1.012 222 T CA 0.771 62.792 62.100 -0.132 0.000 1.151 222 T CB 0.153 68.951 68.868 -0.116 0.000 0.946 222 T HN 0.850 nan 8.240 nan 0.000 0.542 223 R N 0.310 120.641 120.500 -0.283 0.000 3.951 223 R HA -0.129 4.210 4.340 -0.001 0.000 0.352 223 R C -0.427 175.595 176.300 -0.464 0.000 1.178 223 R CA 0.712 56.463 56.100 -0.582 0.000 0.949 223 R CB -0.863 28.881 30.300 -0.927 0.000 1.452 223 R HN 0.414 nan 8.270 nan 0.000 0.540 224 K N 0.595 120.817 120.400 -0.296 0.000 2.682 224 K HA 0.263 4.582 4.320 -0.001 0.000 0.189 224 K C -2.382 174.301 176.600 0.138 0.000 1.062 224 K CA -1.672 54.393 56.287 -0.371 0.000 0.997 224 K CB 1.439 33.621 32.500 -0.531 0.000 1.405 224 K HN 0.063 nan 8.250 nan 0.000 0.588 225 P HA -0.013 nan 4.420 nan 0.000 0.270 225 P C -0.139 177.360 177.300 0.332 0.000 1.223 225 P CA -0.006 63.287 63.100 0.322 0.000 0.785 225 P CB 0.413 32.304 31.700 0.318 0.000 0.923 226 T N 0.866 115.500 114.554 0.133 0.000 2.940 226 T HA 0.182 4.531 4.350 -0.001 0.000 0.309 226 T C 0.328 174.804 174.700 -0.374 0.000 1.056 226 T CA -0.029 61.987 62.100 -0.140 0.000 1.137 226 T CB 0.026 68.784 68.868 -0.184 0.000 0.976 226 T HN 0.112 nan 8.240 nan 0.000 0.547 227 V N 3.993 123.399 119.914 -0.847 0.000 2.513 227 V HA 0.604 4.724 4.120 -0.001 0.000 0.299 227 V C -0.603 174.889 176.094 -1.003 0.000 1.035 227 V CA -0.789 60.929 62.300 -0.970 0.000 0.889 227 V CB 1.016 31.751 31.823 -1.814 0.000 0.988 227 V HN 0.756 nan 8.190 nan 0.000 0.440 228 F N 0.508 120.262 119.950 -0.327 0.000 2.551 228 F HA 0.484 5.011 4.527 -0.001 0.000 0.316 228 F C 0.725 176.446 175.800 -0.132 0.000 1.089 228 F CA -0.820 57.070 58.000 -0.183 0.000 0.915 228 F CB 1.855 40.782 39.000 -0.121 0.000 1.186 228 F HN 0.321 nan 8.300 nan 0.000 0.456 229 T N 1.864 116.462 114.554 0.073 0.000 2.888 229 T HA 0.074 4.423 4.350 -0.001 0.000 0.301 229 T C 0.236 174.992 174.700 0.094 0.000 1.001 229 T CA -0.252 61.865 62.100 0.028 0.000 1.147 229 T CB 0.189 68.986 68.868 -0.119 0.000 0.931 229 T HN 0.473 nan 8.240 nan 0.000 0.541 230 R N 3.678 124.260 120.500 0.137 0.000 2.291 230 R HA 0.191 4.530 4.340 -0.001 0.000 0.333 230 R C 1.022 177.432 176.300 0.183 0.000 1.082 230 R CA -0.274 55.903 56.100 0.128 0.000 0.948 230 R CB -0.129 30.220 30.300 0.082 0.000 1.009 230 R HN 0.529 nan 8.270 nan 0.000 0.460 231 V N 3.050 123.028 119.914 0.108 0.000 2.392 231 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 231 V C 2.146 178.309 176.094 0.115 0.000 1.059 231 V CA 2.340 64.709 62.300 0.114 0.000 1.051 231 V CB -0.452 31.380 31.823 0.014 0.000 0.658 231 V HN 0.942 nan 8.190 nan 0.000 0.455 232 S N 0.680 116.392 115.700 0.020 0.000 2.507 232 S HA 0.010 4.480 4.470 -0.001 0.000 0.235 232 S C 1.790 176.382 174.600 -0.013 0.000 0.988 232 S CA 0.976 59.167 58.200 -0.015 0.000 0.944 232 S CB -0.288 62.883 63.200 -0.049 0.000 0.762 232 S HN 0.582 nan 8.310 nan 0.000 0.526 233 A N -0.186 122.623 122.820 -0.018 0.000 2.169 233 A HA 0.346 4.665 4.320 -0.001 0.000 0.212 233 A C 1.043 178.380 177.584 -0.412 0.000 1.153 233 A CA 0.206 52.105 52.037 -0.229 0.000 0.756 233 A CB -0.422 18.373 19.000 -0.342 0.000 0.813 233 A HN 0.644 nan 8.150 nan 0.000 0.471 234 Y N -1.223 119.111 120.300 0.057 0.000 2.641 234 Y HA 0.255 4.805 4.550 -0.001 0.000 0.248 234 Y C 1.527 177.545 175.900 0.196 0.000 1.170 234 Y CA -0.818 57.381 58.100 0.165 0.000 1.201 234 Y CB 0.383 38.948 38.460 0.176 0.000 1.232 234 Y HN 0.125 nan 8.280 nan 0.000 0.537 235 I N -0.528 120.144 120.570 0.170 0.000 2.163 235 I HA -0.280 3.889 4.170 -0.001 0.000 0.243 235 I C 2.117 178.286 176.117 0.087 0.000 1.085 235 I CA 1.380 62.742 61.300 0.103 0.000 1.347 235 I CB -1.187 36.834 38.000 0.034 0.000 1.044 235 I HN 0.129 nan 8.210 nan 0.000 0.408 236 S N -0.140 115.612 115.700 0.088 0.000 2.359 236 S HA -0.246 4.224 4.470 -0.001 0.000 0.224 236 S C 1.704 176.361 174.600 0.094 0.000 1.035 236 S CA 1.494 59.732 58.200 0.064 0.000 1.018 236 S CB -0.554 62.681 63.200 0.057 0.000 0.876 236 S HN 0.604 nan 8.310 nan 0.000 0.448 237 W N 2.227 123.552 121.300 0.042 0.000 2.333 237 W HA -0.120 4.539 4.660 -0.001 0.000 0.316 237 W C 1.751 178.271 176.519 0.002 0.000 1.215 237 W CA 1.206 58.589 57.345 0.064 0.000 1.278 237 W CB -0.591 29.018 29.460 0.249 0.000 1.154 237 W HN 0.194 nan 8.180 nan 0.000 0.486 238 I N 1.041 121.619 120.570 0.013 0.000 2.127 238 I HA -0.424 3.746 4.170 -0.001 0.000 0.241 238 I C 2.252 178.131 176.117 -0.398 0.000 1.075 238 I CA 1.807 62.935 61.300 -0.287 0.000 1.334 238 I CB -0.871 37.115 38.000 -0.023 0.000 1.040 238 I HN 0.057 nan 8.210 nan 0.000 0.405 239 N N 1.029 119.594 118.700 -0.226 0.000 2.104 239 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 239 N C 1.581 176.928 175.510 -0.270 0.000 1.024 239 N CA 1.333 54.251 53.050 -0.219 0.000 0.853 239 N CB -0.674 37.742 38.487 -0.119 0.000 1.008 239 N HN 0.347 nan 8.380 nan 0.000 0.424 240 N N 0.505 119.042 118.700 -0.272 0.000 2.120 240 N HA -0.081 4.659 4.740 -0.001 0.000 0.188 240 N C 1.868 177.155 175.510 -0.372 0.000 1.024 240 N CA 0.556 53.446 53.050 -0.267 0.000 0.852 240 N CB -0.543 37.814 38.487 -0.216 0.000 1.003 240 N HN 0.051 nan 8.380 nan 0.000 0.424 241 V N 1.605 121.155 119.914 -0.607 0.000 2.295 241 V HA -0.154 3.965 4.120 -0.001 0.000 0.246 241 V C 2.250 177.989 176.094 -0.590 0.000 1.049 241 V CA 1.197 63.106 62.300 -0.651 0.000 1.024 241 V CB -0.402 30.827 31.823 -0.988 0.000 0.648 241 V HN 0.222 nan 8.190 nan 0.000 0.447 242 I N 0.541 120.666 120.570 -0.742 0.000 2.286 242 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 242 I C 2.601 178.555 176.117 -0.271 0.000 1.115 242 I CA 1.469 62.323 61.300 -0.743 0.000 1.392 242 I CB -0.546 36.990 38.000 -0.773 0.000 1.065 242 I HN 0.290 nan 8.210 nan 0.000 0.418 243 A N 0.335 123.019 122.820 -0.227 0.000 2.015 243 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 243 A C 2.266 179.808 177.584 -0.069 0.000 1.163 243 A CA 1.920 53.888 52.037 -0.115 0.000 0.646 243 A CB -0.467 18.465 19.000 -0.115 0.000 0.806 243 A HN 0.522 nan 8.150 nan 0.000 0.448 244 S N -1.445 114.202 115.700 -0.088 0.000 2.539 244 S HA 0.248 4.718 4.470 -0.001 0.000 0.221 244 S C 0.357 174.966 174.600 0.016 0.000 0.987 244 S CA -0.661 57.514 58.200 -0.042 0.000 0.929 244 S CB -0.004 63.156 63.200 -0.066 0.000 0.832 244 S HN 0.467 nan 8.310 nan 0.000 0.492 245 N N 0.000 118.746 118.700 0.077 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.177 53.050 0.212 0.000 0.885 245 N CB 0.000 38.713 38.487 0.376 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667