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 2bd2_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 0.044 0.000 1.182 16 V CA 0.000 62.324 62.300 0.040 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.187 123.131 119.914 0.051 0.000 2.509 17 V HA 0.717 4.836 4.120 -0.001 0.000 0.284 17 V C 1.311 177.436 176.094 0.053 0.000 1.047 17 V CA 0.876 63.205 62.300 0.049 0.000 0.952 17 V CB 1.266 33.118 31.823 0.048 0.000 0.988 17 V HN 1.643 nan 8.190 nan 0.000 0.469 18 G N 3.441 112.272 108.800 0.051 0.000 2.198 18 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.260 18 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.260 18 G C 0.474 175.417 174.900 0.072 0.000 1.025 18 G CA 0.130 45.264 45.100 0.058 0.000 0.769 18 G HN 1.325 nan 8.290 nan 0.000 0.507 19 G N -1.072 107.767 108.800 0.065 0.000 2.557 19 G HA2 0.850 4.810 3.960 -0.001 0.000 0.292 19 G HA3 0.850 4.810 3.960 -0.001 0.000 0.292 19 G C 0.268 175.212 174.900 0.074 0.000 1.237 19 G CA 0.545 45.690 45.100 0.075 0.000 0.978 19 G HN 1.345 nan 8.290 nan 0.000 0.498 20 T N -2.531 112.073 114.554 0.084 0.000 2.916 20 T HA 0.529 4.879 4.350 -0.001 0.000 0.292 20 T C -0.389 174.346 174.700 0.059 0.000 1.055 20 T CA -0.754 61.389 62.100 0.072 0.000 1.009 20 T CB 2.244 71.164 68.868 0.086 0.000 1.118 20 T HN 0.553 nan 8.240 nan 0.000 0.497 21 E N 0.867 121.101 120.200 0.056 0.000 2.366 21 E HA 0.422 4.771 4.350 -0.001 0.000 0.266 21 E C 0.265 176.924 176.600 0.098 0.000 1.015 21 E CA -0.638 55.803 56.400 0.067 0.000 0.906 21 E CB 0.429 30.184 29.700 0.092 0.000 0.979 21 E HN 0.852 nan 8.360 nan 0.000 0.443 22 A N 3.736 126.632 122.820 0.128 0.000 2.462 22 A HA 0.029 4.348 4.320 -0.001 0.000 0.243 22 A C 0.154 177.830 177.584 0.153 0.000 1.076 22 A CA -0.253 51.888 52.037 0.174 0.000 0.773 22 A CB 0.990 20.161 19.000 0.285 0.000 1.010 22 A HN 0.653 nan 8.150 nan 0.000 0.493 23 Q N 1.163 120.958 119.800 -0.009 0.000 2.392 23 Q HA 0.076 4.416 4.340 -0.001 0.000 0.262 23 Q C 1.460 177.387 176.000 -0.123 0.000 1.003 23 Q CA 0.642 56.388 55.803 -0.095 0.000 0.888 23 Q CB 0.571 29.213 28.738 -0.161 0.000 1.260 23 Q HN 0.827 nan 8.270 nan 0.000 0.435 24 R N 1.475 121.833 120.500 -0.236 0.000 2.139 24 R HA -0.188 4.151 4.340 -0.001 0.000 0.243 24 R C 0.920 177.244 176.300 0.040 0.000 1.145 24 R CA 2.139 58.119 56.100 -0.199 0.000 0.976 24 R CB 0.014 30.224 30.300 -0.149 0.000 0.866 24 R HN 0.851 nan 8.270 nan 0.000 0.449 25 N N -1.562 117.090 118.700 -0.079 0.000 2.234 25 N HA 0.058 4.797 4.740 -0.001 0.000 0.227 25 N C 0.457 175.788 175.510 -0.298 0.000 1.151 25 N CA -0.098 52.853 53.050 -0.165 0.000 0.865 25 N CB 0.674 39.001 38.487 -0.266 0.000 1.066 25 N HN -0.114 nan 8.380 nan 0.000 0.515 26 S N -0.378 115.062 115.700 -0.434 0.000 2.371 26 S HA 0.035 4.505 4.470 -0.001 0.000 0.224 26 S C -0.246 173.716 174.600 -1.063 0.000 1.029 26 S CA 0.712 58.352 58.200 -0.934 0.000 0.978 26 S CB -0.174 62.194 63.200 -1.386 0.000 0.833 26 S HN 0.627 nan 8.310 nan 0.000 0.466 27 W N 1.705 122.886 121.300 -0.197 0.000 1.759 27 W HA 0.374 5.033 4.660 -0.001 0.000 0.291 27 W C -2.261 174.236 176.519 -0.038 0.000 0.855 27 W CA -1.534 55.683 57.345 -0.212 0.000 2.167 27 W CB 0.513 29.806 29.460 -0.278 0.000 2.351 27 W HN 0.094 nan 8.180 nan 0.000 0.423 28 P HA -0.133 nan 4.420 nan 0.000 0.234 28 P C 1.378 178.777 177.300 0.165 0.000 1.167 28 P CA 1.299 64.474 63.100 0.124 0.000 0.763 28 P CB 0.247 31.965 31.700 0.030 0.000 0.835 29 S N -1.932 113.892 115.700 0.206 0.000 2.558 29 S HA 0.004 4.473 4.470 -0.001 0.000 0.217 29 S C 1.073 175.806 174.600 0.221 0.000 0.975 29 S CA -0.298 58.022 58.200 0.201 0.000 0.912 29 S CB -0.693 62.632 63.200 0.208 0.000 0.776 29 S HN 0.063 nan 8.310 nan 0.000 0.526 30 Q N 1.958 121.916 119.800 0.264 0.000 2.311 30 Q HA 0.474 4.813 4.340 -0.001 0.000 0.272 30 Q C -0.399 175.778 176.000 0.295 0.000 1.012 30 Q CA -0.295 55.661 55.803 0.255 0.000 0.891 30 Q CB 0.342 29.205 28.738 0.208 0.000 1.201 30 Q HN 0.612 nan 8.270 nan 0.000 0.391 31 I N -0.030 120.717 120.570 0.295 0.000 2.910 31 I HA 0.667 4.836 4.170 -0.001 0.000 0.310 31 I C -0.703 175.644 176.117 0.383 0.000 1.043 31 I CA -0.732 60.738 61.300 0.282 0.000 1.053 31 I CB 2.407 40.495 38.000 0.147 0.000 1.242 31 I HN 0.452 nan 8.210 nan 0.000 0.452 32 S N 3.868 119.684 115.700 0.194 0.000 2.433 32 S HA 0.656 5.126 4.470 -0.001 0.000 0.310 32 S C -0.839 173.772 174.600 0.019 0.000 1.097 32 S CA -0.572 57.686 58.200 0.098 0.000 1.103 32 S CB 0.458 63.486 63.200 -0.287 0.000 0.992 32 S HN 0.722 nan 8.310 nan 0.000 0.469 33 L N 5.852 127.067 121.223 -0.012 0.000 2.264 33 L HA 0.553 4.892 4.340 -0.001 0.000 0.289 33 L C -0.412 176.419 176.870 -0.065 0.000 1.044 33 L CA 0.441 55.260 54.840 -0.034 0.000 0.807 33 L CB 1.041 43.087 42.059 -0.022 0.000 1.192 33 L HN 0.748 nan 8.230 nan 0.000 0.425 34 Q N 3.799 123.618 119.800 0.031 0.000 2.433 34 Q HA 0.453 4.792 4.340 -0.001 0.000 0.279 34 Q C -1.398 174.803 176.000 0.334 0.000 1.105 34 Q CA -0.690 55.180 55.803 0.111 0.000 0.815 34 Q CB 2.536 31.336 28.738 0.102 0.000 1.403 34 Q HN 0.709 nan 8.270 nan 0.000 0.435 35 Y N -1.963 118.500 120.300 0.271 0.000 3.258 35 Y HA 0.379 4.928 4.550 -0.002 0.000 0.311 35 Y C 1.364 177.309 175.900 0.075 0.000 1.587 35 Y CA -0.351 57.888 58.100 0.231 0.000 0.925 35 Y CB -0.398 38.109 38.460 0.079 0.000 1.323 35 Y HN 0.596 nan 8.280 nan 0.000 0.719 36 S N -0.118 115.494 115.700 -0.147 0.000 2.574 36 S HA -0.079 4.390 4.470 -0.001 0.000 0.261 36 S C 0.510 175.005 174.600 -0.174 0.000 0.973 36 S CA 0.585 58.699 58.200 -0.145 0.000 0.964 36 S CB -1.767 61.384 63.200 -0.082 0.000 0.744 36 S HN 0.865 nan 8.310 nan 0.000 0.536 37 S N -1.047 114.514 115.700 -0.231 0.000 2.841 37 S HA 0.799 5.268 4.470 -0.001 0.000 0.318 37 S C -1.423 172.928 174.600 -0.414 0.000 1.127 37 S CA -1.261 56.816 58.200 -0.205 0.000 0.883 37 S CB 0.387 63.541 63.200 -0.076 0.000 1.271 37 S HN 0.452 nan 8.310 nan 0.000 0.567 38 W N -0.114 121.100 121.300 -0.144 0.000 2.785 38 W HA 0.755 5.416 4.660 0.001 0.000 0.333 38 W C -0.353 176.010 176.519 -0.259 0.000 1.062 38 W CA -0.561 56.667 57.345 -0.195 0.000 1.233 38 W CB 2.234 31.615 29.460 -0.131 0.000 1.413 38 W HN 0.960 nan 8.180 nan 0.000 0.489 39 A N 1.905 124.579 122.820 -0.242 0.000 2.343 39 A HA 0.452 4.771 4.320 -0.001 0.000 0.316 39 A C -1.264 176.199 177.584 -0.201 0.000 1.104 39 A CA -0.814 51.030 52.037 -0.321 0.000 0.768 39 A CB 0.408 19.017 19.000 -0.651 0.000 1.213 39 A HN 0.766 nan 8.150 nan 0.000 0.456 40 H N 1.346 120.345 119.070 -0.118 0.000 2.964 40 H HA 0.276 4.831 4.556 -0.001 0.000 0.328 40 H C 0.998 176.373 175.328 0.078 0.000 1.030 40 H CA 1.849 57.869 56.048 -0.046 0.000 1.445 40 H CB 1.012 30.712 29.762 -0.103 0.000 1.449 40 H HN 0.595 nan 8.280 nan 0.000 0.581 41 T N 2.927 117.260 114.554 -0.368 0.000 2.989 41 T HA 0.244 4.594 4.350 -0.001 0.000 0.250 41 T C -0.351 174.208 174.700 -0.237 0.000 0.981 41 T CA 0.536 62.581 62.100 -0.091 0.000 0.980 41 T CB 0.190 69.190 68.868 0.221 0.000 1.133 41 T HN 0.611 nan 8.240 nan 0.000 0.489 42 c N 0.038 118.349 118.600 -0.482 0.000 3.321 42 c HA 0.785 5.355 4.570 -0.001 0.000 0.329 42 c C 0.718 174.792 174.090 -0.027 0.000 1.394 42 c CA -1.034 55.205 56.329 -0.149 0.000 1.291 42 c CB 1.216 43.670 42.510 -0.093 0.000 1.606 42 c HN 0.558 nan 8.230 nan 0.000 0.463 43 G N -0.203 108.692 108.800 0.159 0.000 2.535 43 G HA2 0.771 4.730 3.960 -0.001 0.000 0.303 43 G HA3 0.771 4.730 3.960 -0.001 0.000 0.303 43 G C -0.266 174.707 174.900 0.122 0.000 1.237 43 G CA 0.242 45.488 45.100 0.244 0.000 0.986 43 G HN 1.389 nan 8.290 nan 0.000 0.494 44 G N -2.147 106.739 108.800 0.144 0.000 2.608 44 G HA2 0.545 4.504 3.960 -0.001 0.000 0.291 44 G HA3 0.545 4.504 3.960 -0.001 0.000 0.291 44 G C -1.379 173.589 174.900 0.114 0.000 1.425 44 G CA -0.389 44.768 45.100 0.096 0.000 0.787 44 G HN 0.670 nan 8.290 nan 0.000 0.484 45 T N 0.755 115.366 114.554 0.097 0.000 2.812 45 T HA 0.437 4.787 4.350 -0.001 0.000 0.282 45 T C -0.568 174.202 174.700 0.116 0.000 0.990 45 T CA -0.347 61.817 62.100 0.107 0.000 0.960 45 T CB 1.607 70.520 68.868 0.076 0.000 0.948 45 T HN 0.513 nan 8.240 nan 0.000 0.438 46 L N 5.569 126.868 121.223 0.126 0.000 2.418 46 L HA 0.387 4.727 4.340 -0.001 0.000 0.274 46 L C 0.890 177.832 176.870 0.120 0.000 1.135 46 L CA 0.284 55.196 54.840 0.120 0.000 0.870 46 L CB -0.092 42.033 42.059 0.110 0.000 1.154 46 L HN 0.779 nan 8.230 nan 0.000 0.462 47 I N 0.828 121.477 120.570 0.132 0.000 4.139 47 I HA 0.395 4.565 4.170 -0.001 0.000 0.320 47 I C 0.481 176.665 176.117 0.112 0.000 1.290 47 I CA -0.173 61.191 61.300 0.108 0.000 1.253 47 I CB 0.024 38.072 38.000 0.079 0.000 1.122 47 I HN 0.387 nan 8.210 nan 0.000 0.421 48 R N 1.088 121.691 120.500 0.171 0.000 2.855 48 R HA 0.394 4.734 4.340 -0.001 0.000 0.266 48 R C 0.144 176.532 176.300 0.147 0.000 1.034 48 R CA -0.626 55.580 56.100 0.176 0.000 0.944 48 R CB 0.979 31.458 30.300 0.299 0.000 1.219 48 R HN 0.070 nan 8.270 nan 0.000 0.474 49 Q N 0.850 120.713 119.800 0.105 0.000 2.291 49 Q HA -0.134 4.206 4.340 -0.001 0.000 0.206 49 Q C 0.635 176.653 176.000 0.029 0.000 0.976 49 Q CA 1.554 57.393 55.803 0.060 0.000 0.875 49 Q CB 0.125 28.888 28.738 0.041 0.000 0.927 49 Q HN 0.429 nan 8.270 nan 0.000 0.450 50 N N -1.818 116.901 118.700 0.030 0.000 2.299 50 N HA 0.031 4.770 4.740 -0.001 0.000 0.246 50 N C -1.345 173.995 175.510 -0.283 0.000 1.254 50 N CA -0.152 52.821 53.050 -0.129 0.000 0.879 50 N CB 0.054 38.424 38.487 -0.196 0.000 1.214 50 N HN 0.051 nan 8.380 nan 0.000 0.510 51 W N 0.199 121.496 121.300 -0.005 0.000 2.998 51 W HA 0.616 5.275 4.660 -0.001 0.000 0.335 51 W C -0.930 175.592 176.519 0.005 0.000 1.110 51 W CA -0.758 56.582 57.345 -0.007 0.000 1.230 51 W CB 2.033 31.480 29.460 -0.021 0.000 1.405 51 W HN -0.320 nan 8.180 nan 0.000 0.493 52 V N 4.433 124.515 119.914 0.280 0.000 2.604 52 V HA 0.447 4.567 4.120 -0.001 0.000 0.305 52 V C -0.238 175.970 176.094 0.190 0.000 1.043 52 V CA -1.143 61.268 62.300 0.185 0.000 0.888 52 V CB 1.835 33.724 31.823 0.111 0.000 0.995 52 V HN 0.604 nan 8.190 nan 0.000 0.429 53 M N 4.187 123.870 119.600 0.138 0.000 2.157 53 M HA 0.605 5.085 4.480 -0.001 0.000 0.354 53 M C -0.341 176.000 176.300 0.068 0.000 1.170 53 M CA 0.438 55.805 55.300 0.112 0.000 1.060 53 M CB 1.370 34.025 32.600 0.092 0.000 1.615 53 M HN 0.839 nan 8.290 nan 0.000 0.460 54 T N 2.733 117.310 114.554 0.037 0.000 2.654 54 T HA 0.815 5.164 4.350 -0.001 0.000 0.289 54 T C -1.483 173.151 174.700 -0.110 0.000 1.062 54 T CA -0.472 61.612 62.100 -0.026 0.000 1.041 54 T CB 1.436 70.287 68.868 -0.027 0.000 1.417 54 T HN 0.799 nan 8.240 nan 0.000 0.510 55 A N 0.550 123.243 122.820 -0.211 0.000 2.309 55 A HA 0.717 5.036 4.320 -0.001 0.000 0.298 55 A C 1.507 178.815 177.584 -0.460 0.000 1.165 55 A CA 0.238 52.059 52.037 -0.361 0.000 0.821 55 A CB 0.278 18.975 19.000 -0.505 0.000 1.102 55 A HN 1.170 nan 8.150 nan 0.000 0.500 56 A N 1.337 123.781 122.820 -0.626 0.000 1.917 56 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 56 A C 1.853 179.023 177.584 -0.690 0.000 1.182 56 A CA 2.024 53.577 52.037 -0.807 0.000 0.633 56 A CB -1.172 16.923 19.000 -1.508 0.000 0.819 56 A HN 1.136 nan 8.150 nan 0.000 0.448 57 H N -1.800 116.850 119.070 -0.700 0.000 2.518 57 H HA -0.094 4.461 4.556 -0.001 0.000 0.289 57 H C 1.826 177.123 175.328 -0.051 0.000 1.051 57 H CA 1.385 57.338 56.048 -0.158 0.000 1.280 57 H CB -0.671 29.126 29.762 0.059 0.000 1.380 57 H HN 0.432 nan 8.280 nan 0.000 0.566 58 c N 1.484 119.826 118.600 -0.430 0.000 2.448 58 c HA -0.003 4.566 4.570 -0.001 0.000 0.280 58 c C 2.301 176.341 174.090 -0.084 0.000 1.398 58 c CA 0.823 57.009 56.329 -0.239 0.000 1.774 58 c CB -0.594 41.752 42.510 -0.274 0.000 1.888 58 c HN 0.694 nan 8.230 nan 0.000 0.519 59 V N -3.339 116.530 119.914 -0.074 0.000 2.988 59 V HA 0.292 4.412 4.120 -0.001 0.000 0.356 59 V C 0.771 176.889 176.094 0.041 0.000 1.380 59 V CA 0.292 62.586 62.300 -0.010 0.000 1.184 59 V CB -0.522 31.297 31.823 -0.007 0.000 1.204 59 V HN 0.177 nan 8.190 nan 0.000 0.530 60 D N 2.256 122.707 120.400 0.086 0.000 2.117 60 D HA 0.016 4.655 4.640 -0.001 0.000 0.198 60 D C 1.605 177.954 176.300 0.082 0.000 0.982 60 D CA 1.737 55.827 54.000 0.149 0.000 0.828 60 D CB 0.061 40.999 40.800 0.231 0.000 0.967 60 D HN 0.719 nan 8.370 nan 0.000 0.464 61 R N 1.445 121.968 120.500 0.037 0.000 2.590 61 R HA 0.077 4.416 4.340 -0.001 0.000 0.274 61 R C 0.511 176.810 176.300 -0.002 0.000 1.061 61 R CA -0.105 55.991 56.100 -0.006 0.000 1.081 61 R CB -0.586 29.669 30.300 -0.075 0.000 0.984 61 R HN -0.058 nan 8.270 nan 0.000 0.448 62 E N 1.627 121.826 120.200 -0.003 0.000 2.975 62 E HA 0.148 4.497 4.350 -0.001 0.000 0.301 62 E C -0.498 176.101 176.600 -0.001 0.000 1.554 62 E CA 0.185 56.589 56.400 0.007 0.000 1.716 62 E CB -0.828 28.876 29.700 0.007 0.000 1.365 62 E HN 0.544 nan 8.360 nan 0.000 0.469 63 L N -0.657 120.564 121.223 -0.004 0.000 2.400 63 L HA 0.456 4.796 4.340 -0.001 0.000 0.264 63 L C 0.873 177.783 176.870 0.066 0.000 1.061 63 L CA -0.940 53.906 54.840 0.010 0.000 0.799 63 L CB 1.392 43.429 42.059 -0.036 0.000 1.240 63 L HN -0.009 nan 8.230 nan 0.000 0.461 64 T N 0.264 114.876 114.554 0.096 0.000 2.862 64 T HA 0.648 4.997 4.350 -0.001 0.000 0.276 64 T C -0.372 174.496 174.700 0.280 0.000 0.974 64 T CA -0.547 61.640 62.100 0.145 0.000 0.966 64 T CB 1.239 70.164 68.868 0.095 0.000 1.072 64 T HN 0.720 nan 8.240 nan 0.000 0.538 65 R N -1.604 118.961 120.500 0.108 0.000 2.765 65 R HA 0.636 4.975 4.340 -0.001 0.000 0.277 65 R C -2.413 173.821 176.300 -0.110 0.000 1.028 65 R CA -0.913 55.100 56.100 -0.145 0.000 0.860 65 R CB 0.574 30.512 30.300 -0.605 0.000 1.270 65 R HN 0.377 nan 8.270 nan 0.000 0.484 66 V N 1.663 121.508 119.914 -0.115 0.000 2.513 66 V HA 0.516 4.635 4.120 -0.001 0.000 0.299 66 V C -0.583 175.436 176.094 -0.124 0.000 1.035 66 V CA -0.720 61.532 62.300 -0.080 0.000 0.889 66 V CB 1.956 33.753 31.823 -0.045 0.000 0.988 66 V HN 0.539 nan 8.190 nan 0.000 0.440 67 V N 5.642 125.479 119.914 -0.129 0.000 2.384 67 V HA 0.555 4.675 4.120 -0.001 0.000 0.287 67 V C -0.062 175.950 176.094 -0.137 0.000 1.020 67 V CA -0.603 61.558 62.300 -0.232 0.000 0.850 67 V CB 1.647 33.298 31.823 -0.285 0.000 0.987 67 V HN 0.730 nan 8.190 nan 0.000 0.436 68 V N 1.577 121.401 119.914 -0.150 0.000 2.850 68 V HA 0.997 5.116 4.120 -0.001 0.000 0.315 68 V C 0.981 177.046 176.094 -0.049 0.000 1.064 68 V CA 0.056 62.336 62.300 -0.033 0.000 0.979 68 V CB 1.137 32.956 31.823 -0.007 0.000 1.039 68 V HN 1.553 nan 8.190 nan 0.000 0.452 69 G N 1.085 109.925 108.800 0.066 0.000 2.198 69 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 69 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 69 G C -0.066 174.858 174.900 0.039 0.000 1.025 69 G CA 0.668 45.813 45.100 0.074 0.000 0.769 69 G HN 1.407 nan 8.290 nan 0.000 0.507 70 E N -0.983 119.292 120.200 0.125 0.000 2.231 70 E HA 0.675 5.025 4.350 -0.001 0.000 0.277 70 E C 0.715 177.584 176.600 0.449 0.000 0.999 70 E CA -0.740 55.748 56.400 0.146 0.000 0.827 70 E CB 0.933 30.610 29.700 -0.038 0.000 1.101 70 E HN 0.396 nan 8.360 nan 0.000 0.393 71 H N 2.670 121.906 119.070 0.277 0.000 2.176 71 H HA 0.348 4.904 4.556 -0.001 0.000 0.228 71 H C -0.522 175.066 175.328 0.433 0.000 0.879 71 H CA 0.027 56.291 56.048 0.360 0.000 1.027 71 H CB 0.537 30.396 29.762 0.163 0.000 1.356 71 H HN 0.387 nan 8.280 nan 0.000 0.425 72 N N 1.212 120.028 118.700 0.193 0.000 2.446 72 N HA 0.113 4.853 4.740 -0.001 0.000 0.265 72 N C 0.491 175.999 175.510 -0.003 0.000 0.975 72 N CA -0.109 52.998 53.050 0.096 0.000 0.928 72 N CB 1.299 39.852 38.487 0.109 0.000 1.160 72 N HN 0.381 nan 8.380 nan 0.000 0.495 73 L N 2.448 123.600 121.223 -0.117 0.000 2.275 73 L HA -0.008 4.332 4.340 -0.001 0.000 0.215 73 L C 1.322 178.137 176.870 -0.091 0.000 1.119 73 L CA 0.772 55.471 54.840 -0.234 0.000 0.790 73 L CB -0.048 41.795 42.059 -0.360 0.000 0.919 73 L HN 0.528 nan 8.230 nan 0.000 0.443 74 N N -0.345 118.333 118.700 -0.036 0.000 2.236 74 N HA 0.036 4.775 4.740 -0.001 0.000 0.196 74 N C 0.074 175.590 175.510 0.009 0.000 1.114 74 N CA 0.071 53.116 53.050 -0.009 0.000 0.859 74 N CB 0.784 39.272 38.487 0.002 0.000 0.982 74 N HN 0.505 nan 8.380 nan 0.000 0.493 75 Q N -0.030 119.781 119.800 0.018 0.000 2.418 75 Q HA 0.276 4.615 4.340 -0.001 0.000 0.282 75 Q C -1.529 174.491 176.000 0.034 0.000 1.044 75 Q CA -0.893 54.927 55.803 0.028 0.000 0.813 75 Q CB 1.168 29.927 28.738 0.034 0.000 1.428 75 Q HN -0.220 nan 8.270 nan 0.000 0.402 76 N N 1.481 120.200 118.700 0.030 0.000 2.452 76 N HA 0.065 4.805 4.740 -0.001 0.000 0.266 76 N C -0.298 175.222 175.510 0.018 0.000 1.175 76 N CA 0.270 53.338 53.050 0.031 0.000 0.945 76 N CB 0.535 39.036 38.487 0.024 0.000 1.063 76 N HN 0.633 nan 8.380 nan 0.000 0.472 77 N N 2.684 121.387 118.700 0.005 0.000 2.356 77 N HA 0.080 4.819 4.740 -0.001 0.000 0.178 77 N C 0.664 176.120 175.510 -0.090 0.000 1.075 77 N CA 0.758 53.790 53.050 -0.029 0.000 0.889 77 N CB 0.225 38.698 38.487 -0.023 0.000 0.999 77 N HN 0.781 nan 8.380 nan 0.000 0.464 78 G N 0.885 109.644 108.800 -0.068 0.000 2.148 78 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.254 78 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.254 78 G C 0.781 175.600 174.900 -0.136 0.000 0.981 78 G CA 1.245 46.297 45.100 -0.080 0.000 0.670 78 G HN 0.481 nan 8.290 nan 0.000 0.528 79 T N -2.855 111.586 114.554 -0.189 0.000 3.041 79 T HA 0.445 4.794 4.350 -0.001 0.000 0.276 79 T C 0.396 174.995 174.700 -0.169 0.000 0.948 79 T CA 0.556 62.501 62.100 -0.258 0.000 0.885 79 T CB 0.853 69.354 68.868 -0.612 0.000 1.175 79 T HN 0.316 nan 8.240 nan 0.000 0.529 80 E N 2.065 122.160 120.200 -0.175 0.000 2.383 80 E HA 0.463 4.812 4.350 -0.001 0.000 0.264 80 E C -0.337 176.055 176.600 -0.347 0.000 1.050 80 E CA 0.061 56.268 56.400 -0.321 0.000 0.896 80 E CB 0.543 29.945 29.700 -0.496 0.000 0.982 80 E HN 0.464 nan 8.360 nan 0.000 0.424 81 Q N 1.620 121.172 119.800 -0.413 0.000 2.337 81 Q HA 0.398 4.737 4.340 -0.001 0.000 0.270 81 Q C -1.306 174.423 176.000 -0.453 0.000 1.043 81 Q CA -0.683 54.942 55.803 -0.298 0.000 0.794 81 Q CB 1.543 30.205 28.738 -0.127 0.000 1.281 81 Q HN 0.498 nan 8.270 nan 0.000 0.446 82 Y N 0.615 120.846 120.300 -0.114 0.000 2.335 82 Y HA 0.605 5.155 4.550 -0.001 0.000 0.338 82 Y C -0.308 175.492 175.900 -0.166 0.000 0.977 82 Y CA -0.939 57.051 58.100 -0.183 0.000 1.114 82 Y CB 1.771 40.085 38.460 -0.244 0.000 1.182 82 Y HN 0.348 nan 8.280 nan 0.000 0.463 83 V N 2.944 122.821 119.914 -0.061 0.000 2.733 83 V HA 0.796 4.916 4.120 -0.001 0.000 0.306 83 V C 0.002 176.040 176.094 -0.093 0.000 1.084 83 V CA -0.571 61.687 62.300 -0.069 0.000 0.905 83 V CB 1.709 33.492 31.823 -0.066 0.000 1.010 83 V HN 0.911 nan 8.190 nan 0.000 0.424 84 G N 4.242 113.000 108.800 -0.070 0.000 2.594 84 G HA2 0.449 4.408 3.960 -0.001 0.000 0.243 84 G HA3 0.449 4.408 3.960 -0.001 0.000 0.243 84 G C -0.459 174.413 174.900 -0.047 0.000 1.229 84 G CA -0.295 44.778 45.100 -0.045 0.000 0.843 84 G HN 0.915 nan 8.290 nan 0.000 0.578 85 V N 1.240 121.143 119.914 -0.018 0.000 2.406 85 V HA 0.159 4.278 4.120 -0.001 0.000 0.272 85 V C 1.117 177.190 176.094 -0.034 0.000 1.043 85 V CA -0.063 62.217 62.300 -0.032 0.000 0.915 85 V CB 1.181 33.006 31.823 0.003 0.000 0.988 85 V HN 1.000 nan 8.190 nan 0.000 0.466 86 Q N 4.171 123.920 119.800 -0.084 0.000 2.349 86 Q HA 0.193 4.532 4.340 -0.001 0.000 0.209 86 Q C 0.705 176.664 176.000 -0.070 0.000 0.920 86 Q CA 0.718 56.473 55.803 -0.080 0.000 0.901 86 Q CB 0.560 29.224 28.738 -0.123 0.000 1.021 86 Q HN 0.688 nan 8.270 nan 0.000 0.519 87 K N 0.251 120.596 120.400 -0.092 0.000 2.542 87 K HA 0.426 4.745 4.320 -0.001 0.000 0.259 87 K C -1.800 174.805 176.600 0.008 0.000 0.932 87 K CA -0.500 55.765 56.287 -0.038 0.000 0.820 87 K CB 1.593 34.063 32.500 -0.049 0.000 1.345 87 K HN 0.059 nan 8.250 nan 0.000 0.432 88 I N 3.952 124.560 120.570 0.063 0.000 2.418 88 I HA 0.295 4.465 4.170 -0.001 0.000 0.287 88 I C -0.845 175.359 176.117 0.145 0.000 1.008 88 I CA -1.158 60.204 61.300 0.103 0.000 1.104 88 I CB 2.011 40.059 38.000 0.080 0.000 1.264 88 I HN 0.223 nan 8.210 nan 0.000 0.438 89 V N 7.422 127.460 119.914 0.206 0.000 2.293 89 V HA 0.307 4.427 4.120 -0.001 0.000 0.275 89 V C 0.196 176.471 176.094 0.302 0.000 1.021 89 V CA -0.630 61.807 62.300 0.228 0.000 0.815 89 V CB 1.509 33.451 31.823 0.198 0.000 1.025 89 V HN 0.392 nan 8.190 nan 0.000 0.448 90 V N 3.777 123.842 119.914 0.252 0.000 2.785 90 V HA 0.272 4.391 4.120 -0.001 0.000 0.300 90 V C 0.627 176.893 176.094 0.287 0.000 1.062 90 V CA -0.718 61.719 62.300 0.227 0.000 1.029 90 V CB 1.330 33.250 31.823 0.163 0.000 1.024 90 V HN 0.816 nan 8.190 nan 0.000 0.477 91 H N 6.945 126.013 119.070 -0.003 0.000 3.034 91 H HA 0.034 4.590 4.556 -0.001 0.000 0.324 91 H C -1.567 173.775 175.328 0.022 0.000 1.015 91 H CA -1.142 54.753 56.048 -0.254 0.000 1.429 91 H CB 1.589 30.981 29.762 -0.617 0.000 1.429 91 H HN 0.379 nan 8.280 nan 0.000 0.585 92 P HA -0.143 nan 4.420 nan 0.000 0.225 92 P C 0.810 178.232 177.300 0.203 0.000 1.148 92 P CA 1.328 64.445 63.100 0.029 0.000 0.779 92 P CB -0.063 31.568 31.700 -0.115 0.000 0.780 93 Y N -2.475 117.918 120.300 0.155 0.000 2.457 93 Y HA 0.062 4.611 4.550 -0.001 0.000 0.263 93 Y C 1.393 177.223 175.900 -0.117 0.000 1.164 93 Y CA -1.069 56.886 58.100 -0.242 0.000 1.274 93 Y CB 0.161 37.991 38.460 -1.050 0.000 1.097 93 Y HN -0.012 nan 8.280 nan 0.000 0.523 94 W N 3.234 124.604 121.300 0.117 0.000 2.257 94 W HA -0.050 4.609 4.660 -0.001 0.000 0.337 94 W C -0.790 175.774 176.519 0.076 0.000 1.321 94 W CA 0.480 57.898 57.345 0.120 0.000 1.267 94 W CB 0.555 30.080 29.460 0.108 0.000 1.187 94 W HN 0.084 nan 8.180 nan 0.000 0.565 95 N N 3.755 121.892 118.700 -0.938 0.000 2.504 95 N HA 0.133 4.872 4.740 -0.001 0.000 0.280 95 N C 0.456 175.160 175.510 -1.344 0.000 1.052 95 N CA -0.308 52.220 53.050 -0.870 0.000 0.887 95 N CB 1.456 39.675 38.487 -0.446 0.000 1.323 95 N HN 0.341 nan 8.380 nan 0.000 0.509 96 T N 0.826 114.767 114.554 -1.022 0.000 2.822 96 T HA -0.105 4.244 4.350 -0.001 0.000 0.270 96 T C 0.366 174.853 174.700 -0.354 0.000 1.064 96 T CA 1.213 62.984 62.100 -0.548 0.000 1.131 96 T CB -0.002 68.829 68.868 -0.061 0.000 0.858 96 T HN 0.503 nan 8.240 nan 0.000 0.483 97 D N 0.692 120.894 120.400 -0.330 0.000 2.328 97 D HA 0.180 4.820 4.640 -0.001 0.000 0.226 97 D C 0.437 176.598 176.300 -0.232 0.000 1.066 97 D CA 0.324 54.196 54.000 -0.214 0.000 0.861 97 D CB 0.236 40.941 40.800 -0.159 0.000 0.912 97 D HN 0.360 nan 8.370 nan 0.000 0.521 98 D N -1.912 118.289 120.400 -0.332 0.000 2.921 98 D HA 0.530 5.169 4.640 -0.001 0.000 0.329 98 D C 0.062 176.192 176.300 -0.283 0.000 1.293 98 D CA 0.294 54.130 54.000 -0.273 0.000 0.964 98 D CB 1.073 41.731 40.800 -0.236 0.000 1.435 98 D HN -0.148 nan 8.370 nan 0.000 0.548 99 A N -1.251 121.545 122.820 -0.039 0.000 3.624 99 A HA 0.289 4.609 4.320 -0.001 0.000 0.225 99 A C 1.500 179.086 177.584 0.003 0.000 0.899 99 A CA 1.360 53.405 52.037 0.012 0.000 1.848 99 A CB -2.259 16.762 19.000 0.035 0.000 0.804 99 A HN 2.031 nan 8.150 nan 0.000 0.720 100 G N -2.394 106.440 108.800 0.057 0.000 2.545 100 G HA2 0.179 4.139 3.960 -0.001 0.000 0.216 100 G HA3 0.179 4.139 3.960 -0.001 0.000 0.216 100 G C 0.444 175.428 174.900 0.139 0.000 1.314 100 G CA 0.664 45.755 45.100 -0.015 0.000 0.906 100 G HN 1.942 nan 8.290 nan 0.000 0.563 101 Y N -1.415 118.941 120.300 0.094 0.000 4.490 101 Y HA -0.179 4.371 4.550 -0.001 0.000 0.233 101 Y C 0.900 176.735 175.900 -0.108 0.000 1.101 101 Y CA 1.024 59.051 58.100 -0.123 0.000 2.010 101 Y CB -1.437 37.011 38.460 -0.020 0.000 1.622 101 Y HN 0.721 nan 8.280 nan 0.000 0.675 102 D N 1.898 122.265 120.400 -0.056 0.000 2.608 102 D HA 0.445 5.084 4.640 -0.001 0.000 0.224 102 D C -0.167 175.870 176.300 -0.439 0.000 1.123 102 D CA 0.458 54.227 54.000 -0.385 0.000 1.030 102 D CB -0.287 40.432 40.800 -0.135 0.000 1.093 102 D HN 0.452 nan 8.370 nan 0.000 0.497 103 I N 0.704 120.982 120.570 -0.488 0.000 2.775 103 I HA 0.641 4.810 4.170 -0.001 0.000 0.295 103 I C -1.935 174.051 176.117 -0.218 0.000 1.287 103 I CA -0.562 60.513 61.300 -0.375 0.000 1.029 103 I CB 1.734 39.405 38.000 -0.549 0.000 1.282 103 I HN 0.218 nan 8.210 nan 0.000 0.426 104 A N 7.131 129.945 122.820 -0.010 0.000 2.594 104 A HA 0.798 5.118 4.320 -0.001 0.000 0.295 104 A C -2.154 175.576 177.584 0.243 0.000 1.071 104 A CA -0.542 51.596 52.037 0.169 0.000 0.685 104 A CB 1.770 20.781 19.000 0.019 0.000 1.285 104 A HN 0.608 nan 8.150 nan 0.000 0.405 105 L N 1.602 123.009 121.223 0.307 0.000 2.346 105 L HA 0.574 4.914 4.340 -0.001 0.000 0.276 105 L C -1.031 176.061 176.870 0.370 0.000 1.006 105 L CA -0.559 54.457 54.840 0.293 0.000 0.817 105 L CB 1.700 43.831 42.059 0.121 0.000 1.272 105 L HN 0.609 nan 8.230 nan 0.000 0.421 106 L N 3.624 125.048 121.223 0.334 0.000 2.305 106 L HA 0.533 4.873 4.340 -0.001 0.000 0.284 106 L C -0.005 176.830 176.870 -0.058 0.000 1.013 106 L CA -0.510 54.417 54.840 0.144 0.000 0.819 106 L CB 1.672 43.771 42.059 0.066 0.000 1.227 106 L HN 0.572 nan 8.230 nan 0.000 0.417 107 R N 3.740 123.951 120.500 -0.481 0.000 2.298 107 R HA 0.493 4.833 4.340 -0.001 0.000 0.310 107 R C -0.726 175.273 176.300 -0.503 0.000 1.068 107 R CA -0.475 54.980 56.100 -1.075 0.000 0.957 107 R CB 0.643 30.103 30.300 -1.400 0.000 1.003 107 R HN 0.595 nan 8.270 nan 0.000 0.454 108 L N 3.649 124.613 121.223 -0.431 0.000 2.418 108 L HA 0.266 4.605 4.340 -0.001 0.000 0.265 108 L C 1.428 178.174 176.870 -0.208 0.000 1.143 108 L CA -0.351 54.350 54.840 -0.232 0.000 0.809 108 L CB 1.315 43.276 42.059 -0.165 0.000 1.124 108 L HN 0.816 nan 8.230 nan 0.000 0.456 109 A N 1.729 124.469 122.820 -0.132 0.000 2.066 109 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 109 A C 0.711 178.242 177.584 -0.087 0.000 1.157 109 A CA 1.065 53.041 52.037 -0.101 0.000 0.670 109 A CB -0.067 18.896 19.000 -0.062 0.000 0.804 109 A HN 0.776 nan 8.150 nan 0.000 0.453 110 Q N -1.283 118.467 119.800 -0.083 0.000 2.423 110 Q HA 0.552 4.892 4.340 -0.001 0.000 0.278 110 Q C -0.864 175.095 176.000 -0.068 0.000 1.097 110 Q CA -0.318 55.447 55.803 -0.064 0.000 0.809 110 Q CB 2.042 30.756 28.738 -0.042 0.000 1.391 110 Q HN 0.149 nan 8.270 nan 0.000 0.428 111 S N 0.710 116.380 115.700 -0.050 0.000 2.499 111 S HA 0.380 4.849 4.470 -0.001 0.000 0.275 111 S C -0.038 174.550 174.600 -0.021 0.000 1.257 111 S CA -0.717 57.462 58.200 -0.035 0.000 1.050 111 S CB 0.278 63.467 63.200 -0.018 0.000 0.937 111 S HN 0.450 nan 8.310 nan 0.000 0.490 112 V N 2.502 122.406 119.914 -0.016 0.000 3.003 112 V HA 0.526 4.646 4.120 -0.001 0.000 0.305 112 V C 0.339 176.436 176.094 0.005 0.000 1.078 112 V CA -0.509 61.785 62.300 -0.009 0.000 1.083 112 V CB 0.715 32.532 31.823 -0.009 0.000 1.039 112 V HN 0.676 nan 8.190 nan 0.000 0.481 113 T N 4.979 119.537 114.554 0.007 0.000 2.767 113 T HA 0.561 4.910 4.350 -0.001 0.000 0.288 113 T C -0.072 174.642 174.700 0.024 0.000 0.963 113 T CA -0.257 61.851 62.100 0.014 0.000 1.019 113 T CB 0.650 69.526 68.868 0.014 0.000 0.923 113 T HN 0.600 nan 8.240 nan 0.000 0.468 114 L N 4.554 125.791 121.223 0.024 0.000 2.350 114 L HA 0.554 4.893 4.340 -0.001 0.000 0.275 114 L C 0.490 177.373 176.870 0.021 0.000 1.099 114 L CA -0.626 54.230 54.840 0.026 0.000 0.808 114 L CB 0.515 42.587 42.059 0.021 0.000 1.149 114 L HN 0.805 nan 8.230 nan 0.000 0.442 115 N N -1.065 117.646 118.700 0.017 0.000 3.449 115 N HA 0.131 4.871 4.740 -0.001 0.000 0.312 115 N C -0.073 175.385 175.510 -0.088 0.000 1.557 115 N CA -0.640 52.404 53.050 -0.009 0.000 0.864 115 N CB 0.433 38.950 38.487 0.049 0.000 1.799 115 N HN 0.196 nan 8.380 nan 0.000 0.554 116 S N -1.402 114.157 115.700 -0.235 0.000 2.442 116 S HA -0.059 4.410 4.470 -0.001 0.000 0.236 116 S C 0.549 174.827 174.600 -0.537 0.000 1.007 116 S CA 1.134 59.063 58.200 -0.452 0.000 0.965 116 S CB -0.678 62.122 63.200 -0.668 0.000 0.773 116 S HN 0.530 nan 8.310 nan 0.000 0.504 117 Y N -0.078 120.213 120.300 -0.015 0.000 2.449 117 Y HA 0.388 4.938 4.550 -0.001 0.000 0.254 117 Y C 0.165 176.080 175.900 0.024 0.000 1.140 117 Y CA -0.310 57.791 58.100 0.001 0.000 1.272 117 Y CB 0.683 39.145 38.460 0.003 0.000 1.114 117 Y HN -0.047 nan 8.280 nan 0.000 0.525 118 V N 1.811 121.792 119.914 0.112 0.000 2.462 118 V HA 0.388 4.508 4.120 -0.001 0.000 0.288 118 V C -0.796 175.333 176.094 0.057 0.000 1.020 118 V CA -0.740 61.617 62.300 0.094 0.000 0.857 118 V CB 1.311 33.184 31.823 0.083 0.000 1.013 118 V HN 0.002 nan 8.190 nan 0.000 0.431 119 Q N 3.098 122.938 119.800 0.066 0.000 2.456 119 Q HA 0.617 4.956 4.340 -0.001 0.000 0.284 119 Q C -0.949 175.098 176.000 0.079 0.000 1.061 119 Q CA -0.778 55.057 55.803 0.054 0.000 0.799 119 Q CB 3.294 32.053 28.738 0.036 0.000 1.445 119 Q HN 0.614 nan 8.270 nan 0.000 0.411 120 L N 0.750 122.017 121.223 0.072 0.000 2.426 120 L HA 0.385 4.724 4.340 -0.001 0.000 0.271 120 L C 1.047 177.978 176.870 0.102 0.000 1.169 120 L CA -0.362 54.529 54.840 0.085 0.000 0.836 120 L CB 0.233 42.334 42.059 0.072 0.000 1.112 120 L HN 0.641 nan 8.230 nan 0.000 0.465 121 G N 2.235 111.106 108.800 0.118 0.000 2.403 121 G HA2 0.396 4.355 3.960 -0.001 0.000 0.259 121 G HA3 0.396 4.355 3.960 -0.001 0.000 0.259 121 G C -0.261 174.706 174.900 0.112 0.000 1.244 121 G CA -0.448 44.736 45.100 0.141 0.000 0.849 121 G HN 0.343 nan 8.290 nan 0.000 0.532 122 V N 3.493 123.484 119.914 0.128 0.000 2.488 122 V HA 0.231 4.350 4.120 -0.001 0.000 0.277 122 V C 0.593 176.731 176.094 0.073 0.000 1.046 122 V CA -0.203 62.155 62.300 0.097 0.000 0.986 122 V CB 0.787 32.681 31.823 0.118 0.000 0.989 122 V HN 0.464 nan 8.190 nan 0.000 0.475 123 L N 7.017 128.257 121.223 0.028 0.000 2.344 123 L HA 0.552 4.892 4.340 -0.001 0.000 0.272 123 L C -1.969 174.860 176.870 -0.068 0.000 1.035 123 L CA -1.817 53.009 54.840 -0.023 0.000 0.807 123 L CB 1.845 43.896 42.059 -0.015 0.000 1.237 123 L HN 0.448 nan 8.230 nan 0.000 0.442 124 P HA 0.202 nan 4.420 nan 0.000 0.274 124 P C -0.403 176.837 177.300 -0.101 0.000 1.246 124 P CA -0.451 62.520 63.100 -0.215 0.000 0.795 124 P CB 0.393 31.744 31.700 -0.583 0.000 1.006 125 R N 0.924 121.395 120.500 -0.050 0.000 2.643 125 R HA 0.477 4.816 4.340 -0.001 0.000 0.270 125 R C 0.854 177.134 176.300 -0.032 0.000 1.061 125 R CA 0.124 56.208 56.100 -0.027 0.000 1.107 125 R CB -1.084 29.212 30.300 -0.007 0.000 0.999 125 R HN 0.763 nan 8.270 nan 0.000 0.460 126 A N 0.456 123.262 122.820 -0.023 0.000 2.584 126 A HA 0.443 4.763 4.320 -0.001 0.000 0.239 126 A C 1.853 179.422 177.584 -0.025 0.000 1.043 126 A CA 1.139 53.162 52.037 -0.023 0.000 0.756 126 A CB -0.636 18.355 19.000 -0.015 0.000 0.963 126 A HN 2.600 nan 8.150 nan 0.000 0.511 127 G N 2.030 110.809 108.800 -0.035 0.000 2.199 127 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.254 127 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.254 127 G C 0.503 175.392 174.900 -0.018 0.000 0.982 127 G CA 0.474 45.553 45.100 -0.035 0.000 0.632 127 G HN 1.266 nan 8.290 nan 0.000 0.529 128 T N 2.538 117.090 114.554 -0.003 0.000 2.902 128 T HA 0.478 4.828 4.350 -0.001 0.000 0.301 128 T C 0.426 175.160 174.700 0.058 0.000 1.012 128 T CA 0.424 62.545 62.100 0.035 0.000 1.151 128 T CB 0.994 69.905 68.868 0.072 0.000 0.946 128 T HN 0.260 nan 8.240 nan 0.000 0.542 129 I N 4.021 124.618 120.570 0.046 0.000 2.465 129 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 129 I C 0.125 176.260 176.117 0.029 0.000 1.014 129 I CA -0.871 60.453 61.300 0.039 0.000 1.093 129 I CB 1.580 39.584 38.000 0.007 0.000 1.267 129 I HN 0.490 nan 8.210 nan 0.000 0.431 130 L N 4.319 125.547 121.223 0.009 0.000 2.395 130 L HA 0.522 4.861 4.340 -0.001 0.000 0.269 130 L C 0.941 177.788 176.870 -0.038 0.000 1.133 130 L CA -0.470 54.340 54.840 -0.049 0.000 0.812 130 L CB 0.950 42.931 42.059 -0.130 0.000 1.125 130 L HN 0.708 nan 8.230 nan 0.000 0.452 131 A N 2.293 125.088 122.820 -0.042 0.000 2.466 131 A HA 0.062 4.382 4.320 -0.001 0.000 0.238 131 A C 0.194 177.754 177.584 -0.040 0.000 1.074 131 A CA -0.253 51.765 52.037 -0.031 0.000 0.774 131 A CB -0.105 18.879 19.000 -0.028 0.000 1.015 131 A HN 0.811 nan 8.150 nan 0.000 0.498 132 N N 0.621 119.302 118.700 -0.031 0.000 2.345 132 N HA -0.068 4.671 4.740 -0.001 0.000 0.243 132 N C 0.584 176.068 175.510 -0.042 0.000 1.246 132 N CA 1.505 54.532 53.050 -0.039 0.000 0.863 132 N CB -0.026 38.440 38.487 -0.036 0.000 1.096 132 N HN 0.768 nan 8.380 nan 0.000 0.446 133 N N 0.062 118.731 118.700 -0.051 0.000 2.741 133 N HA -0.217 4.523 4.740 -0.001 0.000 0.250 133 N C -1.331 174.143 175.510 -0.061 0.000 1.115 133 N CA 0.974 53.993 53.050 -0.050 0.000 0.724 133 N CB -1.284 37.191 38.487 -0.019 0.000 1.090 133 N HN 0.446 nan 8.380 nan 0.000 0.558 134 S N 1.105 116.753 115.700 -0.087 0.000 2.564 134 S HA 0.272 4.742 4.470 -0.001 0.000 0.278 134 S C -2.228 172.294 174.600 -0.129 0.000 1.333 134 S CA -0.644 57.498 58.200 -0.098 0.000 1.048 134 S CB 1.030 64.151 63.200 -0.132 0.000 0.900 134 S HN 0.190 nan 8.310 nan 0.000 0.505 135 P HA 0.308 nan 4.420 nan 0.000 0.276 135 P C -0.975 176.293 177.300 -0.053 0.000 1.253 135 P CA -0.199 62.888 63.100 -0.023 0.000 0.766 135 P CB 0.000 31.820 31.700 0.200 0.000 0.845 136 c N 3.722 122.171 118.600 -0.252 0.000 3.090 136 c HA 0.548 5.117 4.570 -0.001 0.000 0.305 136 c C -0.822 173.106 174.090 -0.270 0.000 1.292 136 c CA -0.485 55.773 56.329 -0.118 0.000 1.482 136 c CB 1.446 43.817 42.510 -0.232 0.000 1.897 136 c HN 0.502 nan 8.230 nan 0.000 0.469 137 Y N 0.858 121.169 120.300 0.020 0.000 2.409 137 Y HA 0.648 5.198 4.550 -0.001 0.000 0.343 137 Y C 0.146 175.933 175.900 -0.188 0.000 0.973 137 Y CA -0.510 57.546 58.100 -0.073 0.000 1.064 137 Y CB 1.308 39.673 38.460 -0.157 0.000 1.207 137 Y HN 0.643 nan 8.280 nan 0.000 0.452 138 I N 3.539 124.104 120.570 -0.008 0.000 2.440 138 I HA 0.467 4.637 4.170 -0.001 0.000 0.294 138 I C -0.399 175.657 176.117 -0.103 0.000 0.995 138 I CA -0.122 61.160 61.300 -0.029 0.000 1.306 138 I CB 0.911 38.983 38.000 0.119 0.000 1.407 138 I HN 0.784 nan 8.210 nan 0.000 0.501 139 T N 2.807 117.257 114.554 -0.174 0.000 2.907 139 T HA 0.933 5.282 4.350 -0.001 0.000 0.292 139 T C -0.344 174.241 174.700 -0.192 0.000 1.043 139 T CA -0.529 61.410 62.100 -0.268 0.000 1.003 139 T CB 1.913 70.488 68.868 -0.489 0.000 1.084 139 T HN 1.037 nan 8.240 nan 0.000 0.483 140 G N -0.134 108.491 108.800 -0.291 0.000 2.313 140 G HA2 0.360 4.319 3.960 -0.001 0.000 0.296 140 G HA3 0.360 4.319 3.960 -0.001 0.000 0.296 140 G C -1.211 173.491 174.900 -0.330 0.000 1.356 140 G CA -0.853 44.097 45.100 -0.250 0.000 0.833 140 G HN 0.670 nan 8.290 nan 0.000 0.552 141 W N 1.130 122.384 121.300 -0.077 0.000 3.102 141 W HA 0.376 5.036 4.660 -0.000 0.000 0.401 141 W C 1.192 177.637 176.519 -0.124 0.000 1.070 141 W CA -0.140 57.085 57.345 -0.200 0.000 1.921 141 W CB 0.776 29.933 29.460 -0.504 0.000 1.118 141 W HN 0.830 nan 8.180 nan 0.000 0.647 142 G N 1.098 110.004 108.800 0.178 0.000 2.716 142 G HA2 0.221 4.181 3.960 -0.001 0.000 0.251 142 G HA3 0.221 4.181 3.960 -0.001 0.000 0.251 142 G C 0.181 175.153 174.900 0.121 0.000 1.224 142 G CA -0.622 44.586 45.100 0.179 0.000 0.891 142 G HN -0.035 nan 8.290 nan 0.000 0.561 143 L N -0.103 121.190 121.223 0.117 0.000 2.543 143 L HA -0.003 4.337 4.340 -0.001 0.000 0.285 143 L C 2.046 178.958 176.870 0.071 0.000 1.236 143 L CA 0.603 55.497 54.840 0.089 0.000 0.871 143 L CB 0.418 42.528 42.059 0.085 0.000 1.121 143 L HN 0.805 nan 8.230 nan 0.000 0.501 144 T N -0.491 114.099 114.554 0.060 0.000 3.081 144 T HA 0.200 4.549 4.350 -0.001 0.000 0.250 144 T C 0.801 175.529 174.700 0.046 0.000 1.100 144 T CA -0.003 62.127 62.100 0.050 0.000 1.038 144 T CB 0.288 69.183 68.868 0.044 0.000 0.962 144 T HN 0.607 nan 8.240 nan 0.000 0.516 148 N N 0.400 119.127 118.700 0.045 0.000 2.725 148 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 148 N C 0.557 176.093 175.510 0.043 0.000 1.103 148 N CA 1.513 54.589 53.050 0.043 0.000 0.707 148 N CB -0.863 37.644 38.487 0.034 0.000 1.043 148 N HN 0.929 nan 8.380 nan 0.000 0.553 149 G N -0.316 108.513 108.800 0.049 0.000 2.945 149 G HA2 0.535 4.495 3.960 -0.001 0.000 0.156 149 G HA3 0.535 4.495 3.960 -0.001 0.000 0.156 149 G C -0.017 174.916 174.900 0.055 0.000 1.375 149 G CA -0.030 45.099 45.100 0.048 0.000 1.039 149 G HN 0.316 nan 8.290 nan 0.000 0.586 150 Q N -1.004 118.830 119.800 0.056 0.000 2.433 150 Q HA 0.614 4.953 4.340 -0.001 0.000 0.279 150 Q C -0.863 175.180 176.000 0.072 0.000 1.105 150 Q CA -0.898 54.943 55.803 0.063 0.000 0.815 150 Q CB 1.886 30.655 28.738 0.052 0.000 1.403 150 Q HN 0.362 nan 8.270 nan 0.000 0.435 151 L N 1.349 122.621 121.223 0.082 0.000 2.499 151 L HA 0.267 4.607 4.340 -0.001 0.000 0.281 151 L C 0.505 177.421 176.870 0.077 0.000 1.234 151 L CA -0.172 54.722 54.840 0.089 0.000 0.839 151 L CB 0.230 42.339 42.059 0.083 0.000 1.104 151 L HN 0.852 nan 8.230 nan 0.000 0.500 152 A N 2.208 125.085 122.820 0.095 0.000 2.445 152 A HA 0.139 4.459 4.320 -0.001 0.000 0.242 152 A C 0.839 178.505 177.584 0.136 0.000 1.075 152 A CA -0.153 51.943 52.037 0.099 0.000 0.777 152 A CB 0.496 19.541 19.000 0.075 0.000 1.013 152 A HN 0.909 nan 8.150 nan 0.000 0.493 153 Q N 0.119 119.980 119.800 0.101 0.000 2.062 153 Q HA -0.019 4.321 4.340 -0.001 0.000 0.196 153 Q C 0.704 176.806 176.000 0.171 0.000 0.967 153 Q CA 1.514 57.375 55.803 0.096 0.000 0.832 153 Q CB -0.227 28.544 28.738 0.054 0.000 0.899 153 Q HN 0.940 nan 8.270 nan 0.000 0.442 154 T N -1.071 113.534 114.554 0.084 0.000 2.902 154 T HA 0.434 4.783 4.350 -0.001 0.000 0.283 154 T C -0.138 174.418 174.700 -0.239 0.000 1.009 154 T CA -0.942 61.103 62.100 -0.091 0.000 1.051 154 T CB 1.416 70.195 68.868 -0.149 0.000 0.999 154 T HN 0.016 nan 8.240 nan 0.000 0.474 155 L N 2.523 123.399 121.223 -0.577 0.000 2.540 155 L HA 0.197 4.537 4.340 -0.001 0.000 0.276 155 L C 0.068 176.682 176.870 -0.427 0.000 1.212 155 L CA 0.842 55.123 54.840 -0.931 0.000 0.893 155 L CB -0.076 41.526 42.059 -0.761 0.000 1.138 155 L HN 0.645 nan 8.230 nan 0.000 0.491 156 Q N 4.411 123.977 119.800 -0.390 0.000 2.297 156 Q HA 0.442 4.781 4.340 -0.001 0.000 0.268 156 Q C -1.068 174.854 176.000 -0.130 0.000 1.045 156 Q CA -0.589 55.120 55.803 -0.158 0.000 0.861 156 Q CB 2.066 30.744 28.738 -0.099 0.000 1.344 156 Q HN 0.762 nan 8.270 nan 0.000 0.452 157 Q N -0.675 119.116 119.800 -0.015 0.000 2.413 157 Q HA 0.893 5.232 4.340 -0.001 0.000 0.276 157 Q C -1.624 174.474 176.000 0.164 0.000 1.099 157 Q CA -1.135 54.686 55.803 0.030 0.000 0.814 157 Q CB 2.308 31.084 28.738 0.064 0.000 1.379 157 Q HN 0.528 nan 8.270 nan 0.000 0.436 158 A N 1.635 124.593 122.820 0.232 0.000 2.455 158 A HA 0.470 4.789 4.320 -0.001 0.000 0.300 158 A C -2.125 175.577 177.584 0.198 0.000 1.040 158 A CA -0.657 51.520 52.037 0.233 0.000 0.697 158 A CB 1.319 20.390 19.000 0.119 0.000 1.265 158 A HN 0.719 nan 8.150 nan 0.000 0.407 159 Y N 2.804 123.071 120.300 -0.055 0.000 2.436 159 Y HA 0.576 5.126 4.550 -0.001 0.000 0.343 159 Y C -0.788 174.990 175.900 -0.204 0.000 1.008 159 Y CA -0.399 57.437 58.100 -0.440 0.000 1.241 159 Y CB 0.431 38.680 38.460 -0.353 0.000 1.153 159 Y HN 0.490 nan 8.280 nan 0.000 0.521 160 L N 10.336 131.181 121.223 -0.631 0.000 2.442 160 L HA 0.363 4.703 4.340 -0.001 0.000 0.261 160 L C -2.456 174.100 176.870 -0.524 0.000 1.000 160 L CA -2.080 52.520 54.840 -0.401 0.000 0.882 160 L CB 1.748 43.715 42.059 -0.154 0.000 1.207 160 L HN 0.537 nan 8.230 nan 0.000 0.443 161 P HA 0.084 nan 4.420 nan 0.000 0.271 161 P C 0.039 177.215 177.300 -0.207 0.000 1.218 161 P CA -0.118 62.745 63.100 -0.396 0.000 0.780 161 P CB 0.774 32.309 31.700 -0.276 0.000 0.901 162 T N -0.684 113.766 114.554 -0.173 0.000 2.856 162 T HA 0.242 4.592 4.350 -0.001 0.000 0.306 162 T C 0.173 174.835 174.700 -0.064 0.000 1.062 162 T CA -0.429 61.605 62.100 -0.110 0.000 1.083 162 T CB 0.068 68.870 68.868 -0.111 0.000 0.984 162 T HN 0.172 nan 8.240 nan 0.000 0.542 163 V N 3.595 123.489 119.914 -0.033 0.000 2.407 163 V HA 0.319 4.438 4.120 -0.001 0.000 0.291 163 V C 0.069 176.131 176.094 -0.052 0.000 1.018 163 V CA -1.118 61.150 62.300 -0.052 0.000 0.842 163 V CB 1.036 32.839 31.823 -0.033 0.000 0.996 163 V HN 1.153 nan 8.190 nan 0.000 0.426 164 D N 2.882 123.245 120.400 -0.061 0.000 2.354 164 D HA -0.076 4.564 4.640 -0.001 0.000 0.238 164 D C 1.096 177.398 176.300 0.003 0.000 1.250 164 D CA -0.133 53.860 54.000 -0.012 0.000 0.911 164 D CB 0.656 41.453 40.800 -0.005 0.000 1.163 164 D HN 0.458 nan 8.370 nan 0.000 0.456 165 Y N 0.956 121.228 120.300 -0.046 0.000 2.114 165 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 165 Y C 2.478 178.355 175.900 -0.038 0.000 1.165 165 Y CA 2.797 60.878 58.100 -0.032 0.000 1.148 165 Y CB -0.758 37.689 38.460 -0.021 0.000 0.972 165 Y HN 0.494 nan 8.280 nan 0.000 0.504 166 A N 0.323 123.092 122.820 -0.086 0.000 1.892 166 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 166 A C 2.320 179.758 177.584 -0.242 0.000 1.188 166 A CA 2.323 54.259 52.037 -0.168 0.000 0.631 166 A CB -1.165 17.813 19.000 -0.037 0.000 0.822 166 A HN 0.597 nan 8.150 nan 0.000 0.447 167 I N -1.489 118.932 120.570 -0.248 0.000 2.277 167 I HA -0.215 3.955 4.170 -0.001 0.000 0.243 167 I C 2.617 178.418 176.117 -0.526 0.000 1.094 167 I CA 1.008 62.071 61.300 -0.395 0.000 1.393 167 I CB -0.390 37.338 38.000 -0.452 0.000 1.078 167 I HN 0.506 nan 8.210 nan 0.000 0.417 168 c N 0.983 119.359 118.600 -0.372 0.000 2.422 168 c HA -0.057 4.513 4.570 -0.001 0.000 0.279 168 c C 2.248 176.329 174.090 -0.016 0.000 1.305 168 c CA 1.055 57.288 56.329 -0.160 0.000 1.757 168 c CB -1.143 41.360 42.510 -0.011 0.000 1.962 168 c HN 0.557 nan 8.230 nan 0.000 0.499 169 S N 0.555 116.109 115.700 -0.244 0.000 3.965 169 S HA 0.252 4.721 4.470 -0.001 0.000 0.195 169 S C 1.056 175.595 174.600 -0.102 0.000 1.449 169 S CA 0.655 58.730 58.200 -0.208 0.000 0.965 169 S CB -0.147 62.667 63.200 -0.644 0.000 1.459 169 S HN 0.978 nan 8.310 nan 0.000 0.476 170 S N 0.543 116.271 115.700 0.047 0.000 2.607 170 S HA -0.370 4.099 4.470 -0.001 0.000 0.333 170 S C 0.792 175.282 174.600 -0.183 0.000 1.308 170 S CA 1.859 60.019 58.200 -0.066 0.000 1.164 170 S CB -1.509 61.638 63.200 -0.088 0.000 0.646 170 S HN 0.776 nan 8.310 nan 0.000 0.505 171 Y N -0.591 119.659 120.300 -0.083 0.000 3.352 171 Y HA 0.417 4.967 4.550 -0.001 0.000 0.249 171 Y C 2.017 177.816 175.900 -0.169 0.000 0.874 171 Y CA 0.284 58.313 58.100 -0.118 0.000 1.090 171 Y CB -0.705 37.758 38.460 0.005 0.000 1.167 171 Y HN 0.204 nan 8.280 nan 0.000 0.495 172 W N 0.234 121.655 121.300 0.201 0.000 3.211 172 W HA 0.327 4.986 4.660 -0.001 0.000 0.292 172 W C 1.273 177.841 176.519 0.082 0.000 1.268 172 W CA 0.702 58.124 57.345 0.129 0.000 1.702 172 W CB -0.226 29.326 29.460 0.154 0.000 1.092 172 W HN 0.669 nan 8.180 nan 0.000 0.643 173 G N 1.397 110.347 108.800 0.249 0.000 2.594 173 G HA2 -0.480 3.480 3.960 -0.001 0.000 0.297 173 G HA3 -0.480 3.480 3.960 -0.001 0.000 0.297 173 G C 1.220 176.205 174.900 0.141 0.000 1.273 173 G CA 1.371 46.557 45.100 0.143 0.000 0.974 173 G HN 0.434 nan 8.290 nan 0.000 0.552 174 S N -1.237 114.534 115.700 0.117 0.000 2.507 174 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 174 S C 2.114 176.789 174.600 0.125 0.000 0.988 174 S CA 2.217 60.480 58.200 0.105 0.000 0.944 174 S CB -0.428 62.816 63.200 0.074 0.000 0.762 174 S HN 0.973 nan 8.310 nan 0.000 0.526 175 T N 1.835 116.495 114.554 0.177 0.000 2.821 175 T HA 0.079 4.428 4.350 -0.001 0.000 0.267 175 T C 0.726 175.515 174.700 0.149 0.000 1.046 175 T CA 0.828 63.027 62.100 0.165 0.000 1.139 175 T CB -0.273 68.790 68.868 0.325 0.000 0.871 175 T HN 0.273 nan 8.240 nan 0.000 0.454 176 V N 2.847 122.870 119.914 0.181 0.000 2.546 176 V HA 0.267 4.386 4.120 -0.001 0.000 0.284 176 V C 0.141 176.366 176.094 0.218 0.000 1.050 176 V CA -0.406 61.975 62.300 0.135 0.000 0.981 176 V CB 1.214 33.085 31.823 0.080 0.000 0.990 176 V HN 0.191 nan 8.190 nan 0.000 0.474 177 K N 3.109 123.619 120.400 0.184 0.000 2.238 177 K HA 0.359 4.679 4.320 -0.001 0.000 0.239 177 K C 0.646 177.304 176.600 0.095 0.000 0.987 177 K CA -0.933 55.451 56.287 0.162 0.000 0.857 177 K CB 0.882 33.395 32.500 0.021 0.000 1.154 177 K HN 0.435 nan 8.250 nan 0.000 0.439 178 N N 0.402 118.988 118.700 -0.190 0.000 2.573 178 N HA -0.120 4.620 4.740 -0.001 0.000 0.187 178 N C 0.702 176.108 175.510 -0.173 0.000 1.107 178 N CA 0.834 53.661 53.050 -0.372 0.000 0.918 178 N CB 0.107 38.226 38.487 -0.612 0.000 0.966 178 N HN 0.519 nan 8.380 nan 0.000 0.448 179 S N -1.313 114.310 115.700 -0.128 0.000 2.650 179 S HA 0.194 4.664 4.470 -0.001 0.000 0.219 179 S C 0.477 175.078 174.600 0.002 0.000 0.960 179 S CA -0.169 57.970 58.200 -0.101 0.000 0.925 179 S CB -0.242 62.860 63.200 -0.164 0.000 0.775 179 S HN 0.143 nan 8.310 nan 0.000 0.525 180 M N 0.860 120.468 119.600 0.012 0.000 2.716 180 M HA 0.557 5.037 4.480 -0.001 0.000 0.307 180 M C -1.267 175.066 176.300 0.056 0.000 1.223 180 M CA -0.820 54.501 55.300 0.036 0.000 0.871 180 M CB 2.458 35.056 32.600 -0.004 0.000 1.739 180 M HN -0.136 nan 8.290 nan 0.000 0.475 181 V N 0.737 120.701 119.914 0.083 0.000 2.495 181 V HA 0.419 4.538 4.120 -0.001 0.000 0.298 181 V C -0.793 175.390 176.094 0.149 0.000 1.031 181 V CA -0.774 61.580 62.300 0.089 0.000 0.871 181 V CB 1.716 33.565 31.823 0.043 0.000 0.988 181 V HN 0.954 nan 8.190 nan 0.000 0.432 182 c N 3.775 122.435 118.600 0.100 0.000 2.366 182 c HA 0.957 5.527 4.570 -0.001 0.000 0.345 182 c C 0.499 174.673 174.090 0.141 0.000 1.209 182 c CA -0.465 55.943 56.329 0.132 0.000 2.050 182 c CB 0.648 43.222 42.510 0.106 0.000 2.359 182 c HN 1.053 nan 8.230 nan 0.000 0.527 183 A N 2.025 124.985 122.820 0.233 0.000 2.547 183 A HA 0.875 5.195 4.320 -0.001 0.000 0.297 183 A C 0.048 177.715 177.584 0.138 0.000 1.056 183 A CA 0.495 52.601 52.037 0.116 0.000 0.688 183 A CB 0.847 19.831 19.000 -0.026 0.000 1.282 183 A HN 2.419 nan 8.150 nan 0.000 0.400 184 G N 1.043 109.870 108.800 0.044 0.000 2.603 184 G HA2 0.427 4.386 3.960 -0.001 0.000 0.245 184 G HA3 0.427 4.386 3.960 -0.001 0.000 0.245 184 G C 1.435 176.393 174.900 0.098 0.000 1.195 184 G CA 1.479 46.608 45.100 0.048 0.000 0.953 184 G HN 2.872 nan 8.290 nan 0.000 0.566 185 G N -0.227 108.635 108.800 0.104 0.000 2.136 185 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.242 185 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.242 185 G C 0.824 175.749 174.900 0.042 0.000 0.989 185 G CA 1.480 46.634 45.100 0.091 0.000 0.682 185 G HN 2.241 nan 8.290 nan 0.000 0.522 186 D N 0.052 120.476 120.400 0.040 0.000 2.355 186 D HA 0.329 4.968 4.640 -0.001 0.000 0.218 186 D C 1.771 178.078 176.300 0.011 0.000 1.004 186 D CA 0.807 54.824 54.000 0.028 0.000 0.880 186 D CB -0.671 40.152 40.800 0.039 0.000 0.911 186 D HN 1.654 nan 8.370 nan 0.000 0.528 187 G N 0.909 109.713 108.800 0.006 0.000 2.149 187 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.235 187 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.235 187 G C 0.037 174.944 174.900 0.011 0.000 1.018 187 G CA -0.122 44.976 45.100 -0.003 0.000 0.728 187 G HN 0.467 nan 8.290 nan 0.000 0.508 188 R N 0.133 120.662 120.500 0.049 0.000 2.503 188 R HA 0.263 4.602 4.340 -0.001 0.000 0.271 188 R C 0.856 177.191 176.300 0.058 0.000 0.960 188 R CA 1.566 57.700 56.100 0.058 0.000 1.104 188 R CB 0.131 30.471 30.300 0.067 0.000 0.879 188 R HN 1.214 nan 8.270 nan 0.000 0.420 189 S N -0.184 115.554 115.700 0.063 0.000 2.627 189 S HA 0.464 4.933 4.470 -0.001 0.000 0.268 189 S C -0.251 174.388 174.600 0.065 0.000 1.130 189 S CA -0.742 57.498 58.200 0.068 0.000 0.819 189 S CB 1.159 64.395 63.200 0.061 0.000 1.100 189 S HN 0.731 nan 8.310 nan 0.000 0.465 190 G N -0.615 108.217 108.800 0.054 0.000 2.616 190 G HA2 0.584 4.543 3.960 -0.001 0.000 0.268 190 G HA3 0.584 4.543 3.960 -0.001 0.000 0.268 190 G C -0.197 174.728 174.900 0.041 0.000 1.213 190 G CA -0.109 45.012 45.100 0.036 0.000 0.926 190 G HN 1.324 nan 8.290 nan 0.000 0.523 191 c N -1.770 116.864 118.600 0.057 0.000 3.295 191 c HA 0.506 5.075 4.570 -0.001 0.000 0.341 191 c C -0.724 173.426 174.090 0.099 0.000 1.418 191 c CA -0.731 55.642 56.329 0.073 0.000 1.240 191 c CB 0.921 43.475 42.510 0.072 0.000 1.562 191 c HN 0.825 nan 8.230 nan 0.000 0.457 192 Q N 0.777 120.642 119.800 0.108 0.000 2.283 192 Q HA 0.415 4.755 4.340 -0.001 0.000 0.301 192 Q C 1.031 177.136 176.000 0.174 0.000 1.063 192 Q CA 2.246 58.130 55.803 0.135 0.000 0.952 192 Q CB 0.272 29.084 28.738 0.123 0.000 1.166 192 Q HN 1.564 nan 8.270 nan 0.000 0.381 193 G N 2.376 111.302 108.800 0.210 0.000 2.213 193 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.226 193 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.226 193 G C 0.472 175.588 174.900 0.360 0.000 0.992 193 G CA 0.149 45.435 45.100 0.311 0.000 0.632 193 G HN 0.632 nan 8.290 nan 0.000 0.511 194 D N 0.931 121.466 120.400 0.225 0.000 2.346 194 D HA 0.199 4.839 4.640 -0.001 0.000 0.206 194 D C 1.398 177.777 176.300 0.131 0.000 1.001 194 D CA 0.693 54.801 54.000 0.181 0.000 0.871 194 D CB 0.124 40.989 40.800 0.109 0.000 0.943 194 D HN 0.356 nan 8.370 nan 0.000 0.518 195 S N -0.429 115.341 115.700 0.117 0.000 2.561 195 S HA 0.264 4.734 4.470 -0.001 0.000 0.294 195 S C 1.592 176.181 174.600 -0.019 0.000 1.294 195 S CA 0.891 59.127 58.200 0.061 0.000 1.055 195 S CB 0.872 64.153 63.200 0.135 0.000 0.819 195 S HN 0.480 nan 8.310 nan 0.000 0.503 196 G N 1.976 110.736 108.800 -0.066 0.000 2.284 196 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.247 196 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.247 196 G C 0.464 175.371 174.900 0.011 0.000 1.012 196 G CA 0.087 45.145 45.100 -0.070 0.000 0.618 196 G HN 1.143 nan 8.290 nan 0.000 0.521 197 G N 1.038 109.871 108.800 0.055 0.000 2.621 197 G HA2 0.608 4.567 3.960 -0.001 0.000 0.271 197 G HA3 0.608 4.567 3.960 -0.001 0.000 0.271 197 G C -1.941 172.971 174.900 0.020 0.000 1.236 197 G CA -0.223 44.914 45.100 0.061 0.000 0.958 197 G HN 0.390 nan 8.290 nan 0.000 0.512 198 P HA 0.256 nan 4.420 nan 0.000 0.278 198 P C -0.986 176.091 177.300 -0.372 0.000 1.238 198 P CA -0.466 62.456 63.100 -0.298 0.000 0.794 198 P CB 1.800 33.132 31.700 -0.613 0.000 0.955 199 L N 4.214 125.192 121.223 -0.407 0.000 2.298 199 L HA 0.370 4.710 4.340 -0.001 0.000 0.284 199 L C -0.296 176.340 176.870 -0.389 0.000 1.013 199 L CA -0.391 54.137 54.840 -0.520 0.000 0.824 199 L CB 0.258 41.752 42.059 -0.942 0.000 1.221 199 L HN 0.356 nan 8.230 nan 0.000 0.418 200 H N 4.493 123.489 119.070 -0.124 0.000 2.552 200 H HA 0.397 4.953 4.556 -0.001 0.000 0.311 200 H C -0.849 174.646 175.328 0.279 0.000 1.071 200 H CA -0.527 55.585 56.048 0.107 0.000 1.307 200 H CB 1.167 30.940 29.762 0.019 0.000 1.416 200 H HN 0.586 nan 8.280 nan 0.000 0.464 201 c N 4.132 122.960 118.600 0.380 0.000 2.455 201 c HA 0.212 4.781 4.570 -0.001 0.000 0.320 201 c C 0.324 174.431 174.090 0.027 0.000 1.226 201 c CA -0.930 55.479 56.329 0.133 0.000 1.569 201 c CB 1.257 43.602 42.510 -0.275 0.000 2.200 201 c HN 0.642 nan 8.230 nan 0.000 0.491 202 L N 4.373 125.479 121.223 -0.195 0.000 2.315 202 L HA 0.661 5.001 4.340 -0.001 0.000 0.283 202 L C -0.545 176.191 176.870 -0.223 0.000 1.089 202 L CA 0.677 55.233 54.840 -0.472 0.000 0.833 202 L CB 0.433 42.128 42.059 -0.606 0.000 1.170 202 L HN 0.566 nan 8.230 nan 0.000 0.442 203 V N 4.818 124.643 119.914 -0.149 0.000 2.623 203 V HA 0.352 4.472 4.120 -0.001 0.000 0.304 203 V C 0.136 176.204 176.094 -0.044 0.000 1.054 203 V CA -1.023 61.233 62.300 -0.074 0.000 0.882 203 V CB 1.589 33.405 31.823 -0.013 0.000 1.002 203 V HN 0.845 nan 8.190 nan 0.000 0.424 204 N N 3.382 122.058 118.700 -0.039 0.000 2.716 204 N HA -0.231 4.509 4.740 -0.001 0.000 0.250 204 N C 1.124 176.614 175.510 -0.032 0.000 1.033 204 N CA 0.872 53.907 53.050 -0.025 0.000 0.727 204 N CB -0.741 37.743 38.487 -0.005 0.000 0.950 204 N HN 1.560 nan 8.380 nan 0.000 0.541 205 G N -0.864 107.900 108.800 -0.061 0.000 2.179 205 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.260 205 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.260 205 G C -0.157 174.703 174.900 -0.067 0.000 0.977 205 G CA 0.693 45.755 45.100 -0.062 0.000 0.641 205 G HN 0.641 nan 8.290 nan 0.000 0.533 206 Q N -0.491 119.271 119.800 -0.065 0.000 2.340 206 Q HA 0.610 4.949 4.340 -0.001 0.000 0.268 206 Q C -0.888 175.102 176.000 -0.015 0.000 1.031 206 Q CA -1.034 54.769 55.803 -0.000 0.000 0.804 206 Q CB 1.244 30.008 28.738 0.043 0.000 1.286 206 Q HN 0.259 nan 8.270 nan 0.000 0.448 207 Y N 1.164 121.546 120.300 0.137 0.000 2.425 207 Y HA 0.434 4.984 4.550 -0.001 0.000 0.331 207 Y C 0.376 176.413 175.900 0.229 0.000 1.157 207 Y CA 0.462 58.694 58.100 0.221 0.000 1.372 207 Y CB 1.347 39.991 38.460 0.308 0.000 1.253 207 Y HN 0.676 nan 8.280 nan 0.000 0.536 208 A N 2.184 125.250 122.820 0.410 0.000 2.479 208 A HA 0.728 5.047 4.320 -0.001 0.000 0.296 208 A C -1.471 176.332 177.584 0.365 0.000 1.121 208 A CA -0.814 51.425 52.037 0.338 0.000 0.743 208 A CB 1.079 20.231 19.000 0.252 0.000 1.323 208 A HN 0.438 nan 8.150 nan 0.000 0.415 209 V N 2.854 122.881 119.914 0.187 0.000 2.322 209 V HA 0.165 4.284 4.120 -0.001 0.000 0.258 209 V C 0.838 176.934 176.094 0.004 0.000 1.074 209 V CA 0.014 62.355 62.300 0.068 0.000 0.909 209 V CB -0.432 31.395 31.823 0.007 0.000 1.090 209 V HN 0.993 nan 8.190 nan 0.000 0.486 210 H N 3.099 122.131 119.070 -0.064 0.000 2.544 210 H HA 0.217 4.772 4.556 -0.001 0.000 0.269 210 H C 1.130 176.405 175.328 -0.088 0.000 0.970 210 H CA 0.719 56.728 56.048 -0.066 0.000 1.219 210 H CB 1.197 30.911 29.762 -0.081 0.000 1.421 210 H HN 0.678 nan 8.280 nan 0.000 0.555 211 G N 0.367 109.131 108.800 -0.060 0.000 2.612 211 G HA2 0.446 4.405 3.960 -0.001 0.000 0.298 211 G HA3 0.446 4.405 3.960 -0.001 0.000 0.298 211 G C -1.339 173.596 174.900 0.059 0.000 1.336 211 G CA -0.374 44.712 45.100 -0.023 0.000 0.953 211 G HN -0.019 nan 8.290 nan 0.000 0.482 212 V N 1.267 121.272 119.914 0.152 0.000 2.357 212 V HA 0.330 4.449 4.120 -0.001 0.000 0.284 212 V C 0.464 176.659 176.094 0.168 0.000 1.018 212 V CA -0.663 61.705 62.300 0.113 0.000 0.841 212 V CB 1.251 33.075 31.823 0.002 0.000 0.991 212 V HN 0.816 nan 8.190 nan 0.000 0.437 213 T N 3.566 118.235 114.554 0.191 0.000 2.871 213 T HA 0.052 4.402 4.350 -0.001 0.000 0.296 213 T C 1.029 175.655 174.700 -0.123 0.000 0.998 213 T CA 0.875 62.919 62.100 -0.092 0.000 1.162 213 T CB 0.952 69.791 68.868 -0.049 0.000 0.947 213 T HN 0.826 nan 8.240 nan 0.000 0.536 214 S N 2.318 117.863 115.700 -0.258 0.000 2.979 214 S HA 0.472 4.941 4.470 -0.001 0.000 0.243 214 S C -0.193 174.483 174.600 0.128 0.000 1.036 214 S CA -0.400 57.810 58.200 0.016 0.000 0.846 214 S CB 0.234 63.446 63.200 0.019 0.000 0.806 214 S HN 0.689 nan 8.310 nan 0.000 0.568 215 F N 0.204 120.027 119.950 -0.212 0.000 2.686 215 F HA 0.720 5.246 4.527 -0.001 0.000 0.311 215 F C -0.112 175.600 175.800 -0.145 0.000 1.128 215 F CA -0.618 57.279 58.000 -0.171 0.000 0.946 215 F CB 1.216 40.108 39.000 -0.180 0.000 1.336 215 F HN 0.042 nan 8.300 nan 0.000 0.457 216 V N -0.019 120.053 119.914 0.264 0.000 5.259 216 V HA 0.567 4.687 4.120 -0.001 0.000 0.136 216 V C 1.050 177.498 176.094 0.590 0.000 0.888 216 V CA -0.168 62.344 62.300 0.354 0.000 1.412 216 V CB 0.234 32.167 31.823 0.182 0.000 2.358 216 V HN 0.829 nan 8.190 nan 0.000 0.398 217 R N -0.491 120.092 120.500 0.139 0.000 2.279 217 R HA 0.498 4.837 4.340 -0.001 0.000 0.195 217 R C 2.121 178.445 176.300 0.039 0.000 0.905 217 R CA 0.280 56.424 56.100 0.073 0.000 1.044 217 R CB 0.154 30.482 30.300 0.047 0.000 1.056 217 R HN 0.484 nan 8.270 nan 0.000 0.535 218 L N -0.113 121.120 121.223 0.017 0.000 2.156 218 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 218 L C 0.913 177.786 176.870 0.006 0.000 1.095 218 L CA 0.810 55.646 54.840 -0.007 0.000 0.770 218 L CB 0.020 42.052 42.059 -0.045 0.000 0.914 218 L HN 0.308 nan 8.230 nan 0.000 0.439 219 G N -3.113 105.703 108.800 0.025 0.000 2.328 219 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.299 219 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.299 219 G C -0.689 174.242 174.900 0.052 0.000 1.435 219 G CA -0.576 44.544 45.100 0.032 0.000 0.865 219 G HN -0.189 nan 8.290 nan 0.000 0.601 220 c N 0.260 118.893 118.600 0.053 0.000 2.511 220 c HA 0.507 5.077 4.570 -0.001 0.000 0.300 220 c C 0.646 174.769 174.090 0.055 0.000 1.393 220 c CA 0.423 56.791 56.329 0.064 0.000 1.637 220 c CB -2.491 40.055 42.510 0.060 0.000 1.637 220 c HN 1.010 nan 8.230 nan 0.000 0.595 221 V N -0.541 119.367 119.914 -0.009 0.000 2.323 221 V HA -0.022 4.097 4.120 -0.001 0.000 0.272 221 V C -0.023 176.021 176.094 -0.084 0.000 1.806 221 V CA -0.596 61.672 62.300 -0.054 0.000 0.734 221 V CB -0.505 31.269 31.823 -0.082 0.000 1.276 221 V HN 0.312 nan 8.190 nan 0.000 0.470 222 T N 6.136 120.632 114.554 -0.096 0.000 2.908 222 T HA 0.330 4.680 4.350 -0.001 0.000 0.301 222 T C 1.010 175.575 174.700 -0.224 0.000 1.019 222 T CA 0.797 62.825 62.100 -0.120 0.000 1.152 222 T CB 0.155 68.959 68.868 -0.107 0.000 0.966 222 T HN 0.861 nan 8.240 nan 0.000 0.540 223 R N 0.255 120.595 120.500 -0.267 0.000 3.951 223 R HA -0.131 4.208 4.340 -0.001 0.000 0.352 223 R C -0.393 175.643 176.300 -0.441 0.000 1.178 223 R CA 0.762 56.523 56.100 -0.565 0.000 0.949 223 R CB -0.864 28.903 30.300 -0.888 0.000 1.452 223 R HN 0.448 nan 8.270 nan 0.000 0.540 224 K N 0.660 120.897 120.400 -0.272 0.000 2.682 224 K HA 0.258 4.578 4.320 -0.001 0.000 0.189 224 K C -2.396 174.300 176.600 0.160 0.000 1.062 224 K CA -1.605 54.484 56.287 -0.331 0.000 0.997 224 K CB 1.506 33.713 32.500 -0.488 0.000 1.405 224 K HN 0.063 nan 8.250 nan 0.000 0.588 225 P HA -0.024 nan 4.420 nan 0.000 0.268 225 P C -0.136 177.373 177.300 0.348 0.000 1.208 225 P CA 0.040 63.342 63.100 0.336 0.000 0.777 225 P CB 0.394 32.293 31.700 0.331 0.000 0.875 226 T N 1.046 115.689 114.554 0.148 0.000 2.940 226 T HA 0.181 4.530 4.350 -0.001 0.000 0.309 226 T C 0.352 174.835 174.700 -0.362 0.000 1.056 226 T CA -0.045 61.979 62.100 -0.127 0.000 1.137 226 T CB 0.037 68.797 68.868 -0.180 0.000 0.976 226 T HN 0.116 nan 8.240 nan 0.000 0.547 227 V N 3.935 123.343 119.914 -0.844 0.000 2.513 227 V HA 0.603 4.722 4.120 -0.001 0.000 0.299 227 V C -0.591 174.888 176.094 -1.025 0.000 1.035 227 V CA -0.802 60.919 62.300 -0.964 0.000 0.889 227 V CB 1.018 31.784 31.823 -1.763 0.000 0.988 227 V HN 0.757 nan 8.190 nan 0.000 0.440 228 F N 0.486 120.237 119.950 -0.332 0.000 2.563 228 F HA 0.492 5.018 4.527 -0.001 0.000 0.316 228 F C 0.741 176.462 175.800 -0.132 0.000 1.076 228 F CA -0.828 57.059 58.000 -0.188 0.000 0.921 228 F CB 1.818 40.745 39.000 -0.121 0.000 1.209 228 F HN 0.320 nan 8.300 nan 0.000 0.462 229 T N 1.827 116.427 114.554 0.076 0.000 2.888 229 T HA 0.073 4.423 4.350 -0.001 0.000 0.301 229 T C 0.224 174.997 174.700 0.122 0.000 1.001 229 T CA -0.258 61.875 62.100 0.056 0.000 1.147 229 T CB 0.223 69.052 68.868 -0.065 0.000 0.931 229 T HN 0.478 nan 8.240 nan 0.000 0.541 230 R N 3.655 124.251 120.500 0.160 0.000 2.291 230 R HA 0.199 4.538 4.340 -0.001 0.000 0.333 230 R C 1.037 177.454 176.300 0.195 0.000 1.082 230 R CA -0.297 55.885 56.100 0.136 0.000 0.948 230 R CB -0.103 30.242 30.300 0.076 0.000 1.009 230 R HN 0.526 nan 8.270 nan 0.000 0.460 231 V N 3.084 123.072 119.914 0.124 0.000 2.324 231 V HA -0.308 3.812 4.120 -0.001 0.000 0.250 231 V C 2.139 178.304 176.094 0.118 0.000 1.060 231 V CA 2.391 64.770 62.300 0.131 0.000 1.042 231 V CB -0.482 31.354 31.823 0.021 0.000 0.650 231 V HN 0.942 nan 8.190 nan 0.000 0.450 232 S N 0.548 116.256 115.700 0.014 0.000 2.547 232 S HA 0.048 4.518 4.470 -0.001 0.000 0.235 232 S C 1.774 176.352 174.600 -0.036 0.000 0.980 232 S CA 0.908 59.093 58.200 -0.025 0.000 0.941 232 S CB -0.244 62.919 63.200 -0.062 0.000 0.763 232 S HN 0.579 nan 8.310 nan 0.000 0.532 233 A N -0.072 122.707 122.820 -0.068 0.000 2.169 233 A HA 0.331 4.650 4.320 -0.001 0.000 0.212 233 A C 1.012 178.285 177.584 -0.519 0.000 1.153 233 A CA 0.235 52.080 52.037 -0.321 0.000 0.756 233 A CB -0.439 18.276 19.000 -0.476 0.000 0.813 233 A HN 0.661 nan 8.150 nan 0.000 0.471 234 Y N -1.261 119.081 120.300 0.070 0.000 2.641 234 Y HA 0.268 4.818 4.550 -0.001 0.000 0.248 234 Y C 1.513 177.536 175.900 0.205 0.000 1.170 234 Y CA -0.829 57.380 58.100 0.181 0.000 1.201 234 Y CB 0.361 38.948 38.460 0.212 0.000 1.232 234 Y HN 0.121 nan 8.280 nan 0.000 0.537 235 I N -0.566 120.108 120.570 0.174 0.000 2.226 235 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 235 I C 2.077 178.248 176.117 0.091 0.000 1.100 235 I CA 1.361 62.725 61.300 0.108 0.000 1.374 235 I CB -1.095 36.927 38.000 0.037 0.000 1.057 235 I HN 0.143 nan 8.210 nan 0.000 0.413 236 S N -0.183 115.576 115.700 0.097 0.000 2.368 236 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 236 S C 1.686 176.347 174.600 0.101 0.000 1.030 236 S CA 1.282 59.525 58.200 0.071 0.000 0.999 236 S CB -0.468 62.771 63.200 0.065 0.000 0.844 236 S HN 0.599 nan 8.310 nan 0.000 0.459 237 W N 2.314 123.642 121.300 0.047 0.000 2.333 237 W HA -0.125 4.535 4.660 -0.001 0.000 0.316 237 W C 1.703 178.215 176.519 -0.011 0.000 1.215 237 W CA 1.210 58.589 57.345 0.056 0.000 1.278 237 W CB -0.589 29.008 29.460 0.228 0.000 1.154 237 W HN 0.191 nan 8.180 nan 0.000 0.486 238 I N 1.074 121.640 120.570 -0.007 0.000 2.127 238 I HA -0.434 3.735 4.170 -0.001 0.000 0.241 238 I C 2.246 178.116 176.117 -0.412 0.000 1.075 238 I CA 1.866 62.978 61.300 -0.313 0.000 1.334 238 I CB -0.896 37.080 38.000 -0.042 0.000 1.040 238 I HN 0.060 nan 8.210 nan 0.000 0.405 239 N N 1.036 119.596 118.700 -0.233 0.000 2.104 239 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 239 N C 1.564 176.908 175.510 -0.277 0.000 1.024 239 N CA 1.309 54.223 53.050 -0.227 0.000 0.853 239 N CB -0.678 37.734 38.487 -0.124 0.000 1.008 239 N HN 0.365 nan 8.380 nan 0.000 0.424 240 N N 0.490 119.024 118.700 -0.277 0.000 2.120 240 N HA -0.073 4.666 4.740 -0.001 0.000 0.188 240 N C 1.851 177.137 175.510 -0.375 0.000 1.024 240 N CA 0.538 53.427 53.050 -0.269 0.000 0.852 240 N CB -0.481 37.879 38.487 -0.212 0.000 1.003 240 N HN 0.057 nan 8.380 nan 0.000 0.424 241 V N 1.529 121.077 119.914 -0.611 0.000 2.358 241 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 241 V C 2.252 177.982 176.094 -0.607 0.000 1.047 241 V CA 1.110 63.017 62.300 -0.655 0.000 1.035 241 V CB -0.346 30.872 31.823 -1.008 0.000 0.658 241 V HN 0.206 nan 8.190 nan 0.000 0.452 242 I N 0.432 120.553 120.570 -0.749 0.000 2.226 242 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 242 I C 2.639 178.586 176.117 -0.283 0.000 1.100 242 I CA 1.409 62.250 61.300 -0.766 0.000 1.374 242 I CB -0.531 36.983 38.000 -0.810 0.000 1.057 242 I HN 0.280 nan 8.210 nan 0.000 0.413 243 A N 0.470 123.149 122.820 -0.236 0.000 1.933 243 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 243 A C 2.360 179.899 177.584 -0.075 0.000 1.175 243 A CA 2.159 54.123 52.037 -0.121 0.000 0.628 243 A CB -0.664 18.264 19.000 -0.120 0.000 0.814 243 A HN 0.524 nan 8.150 nan 0.000 0.444 244 S N -1.208 114.432 115.700 -0.099 0.000 2.575 244 S HA 0.165 4.634 4.470 -0.001 0.000 0.215 244 S C 0.526 175.133 174.600 0.011 0.000 0.966 244 S CA -0.430 57.740 58.200 -0.049 0.000 0.911 244 S CB -0.134 63.022 63.200 -0.072 0.000 0.780 244 S HN 0.512 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.741 118.700 0.069 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.176 53.050 0.209 0.000 0.885 245 N CB 0.000 38.721 38.487 0.390 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667