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 1qgf_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 0.000 176.115 176.094 0.035 0.000 1.182 16 V CA 0.000 62.317 62.300 0.028 0.000 1.235 16 V CB 0.000 31.825 31.823 0.003 0.000 1.184 17 V N 3.152 123.091 119.914 0.042 0.000 2.546 17 V HA 0.696 4.815 4.120 -0.001 0.000 0.284 17 V C 1.344 177.465 176.094 0.045 0.000 1.050 17 V CA 0.881 63.206 62.300 0.042 0.000 0.981 17 V CB 1.224 33.072 31.823 0.041 0.000 0.990 17 V HN 1.647 nan 8.190 nan 0.000 0.474 18 G N 3.478 112.305 108.800 0.045 0.000 2.249 18 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.273 18 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.273 18 G C 0.459 175.398 174.900 0.065 0.000 1.036 18 G CA 0.141 45.272 45.100 0.052 0.000 0.824 18 G HN 1.329 nan 8.290 nan 0.000 0.504 19 G N -1.124 107.710 108.800 0.057 0.000 2.535 19 G HA2 0.879 4.838 3.960 -0.001 0.000 0.303 19 G HA3 0.879 4.838 3.960 -0.001 0.000 0.303 19 G C 0.241 175.180 174.900 0.066 0.000 1.237 19 G CA 0.499 45.639 45.100 0.067 0.000 0.986 19 G HN 1.340 nan 8.290 nan 0.000 0.494 20 T N -2.568 112.031 114.554 0.075 0.000 2.916 20 T HA 0.540 4.889 4.350 -0.001 0.000 0.292 20 T C -0.409 174.323 174.700 0.055 0.000 1.055 20 T CA -0.750 61.390 62.100 0.068 0.000 1.009 20 T CB 2.238 71.155 68.868 0.083 0.000 1.118 20 T HN 0.569 nan 8.240 nan 0.000 0.497 21 E N 0.941 121.174 120.200 0.055 0.000 2.324 21 E HA 0.443 4.793 4.350 -0.001 0.000 0.271 21 E C 0.237 176.897 176.600 0.099 0.000 1.028 21 E CA -0.715 55.724 56.400 0.066 0.000 0.890 21 E CB 0.489 30.245 29.700 0.093 0.000 1.004 21 E HN 0.860 nan 8.360 nan 0.000 0.431 22 A N 4.952 127.848 122.820 0.128 0.000 2.445 22 A HA 0.075 4.395 4.320 -0.001 0.000 0.242 22 A C 0.142 177.817 177.584 0.150 0.000 1.075 22 A CA -0.476 51.664 52.037 0.171 0.000 0.777 22 A CB 0.543 19.718 19.000 0.291 0.000 1.013 22 A HN 0.704 nan 8.150 nan 0.000 0.493 23 Q N 0.400 120.196 119.800 -0.008 0.000 2.392 23 Q HA 0.031 4.371 4.340 -0.001 0.000 0.262 23 Q C 1.419 177.362 176.000 -0.095 0.000 1.003 23 Q CA 0.249 55.999 55.803 -0.088 0.000 0.888 23 Q CB 0.568 29.214 28.738 -0.153 0.000 1.260 23 Q HN 0.850 nan 8.270 nan 0.000 0.435 24 R N 1.012 121.389 120.500 -0.206 0.000 2.285 24 R HA -0.096 4.243 4.340 -0.001 0.000 0.213 24 R C 0.371 176.700 176.300 0.049 0.000 1.068 24 R CA 1.517 57.531 56.100 -0.144 0.000 1.004 24 R CB -0.048 30.062 30.300 -0.318 0.000 0.873 24 R HN 0.448 nan 8.270 nan 0.000 0.467 25 N N -0.500 118.149 118.700 -0.086 0.000 2.235 25 N HA 0.102 4.841 4.740 -0.001 0.000 0.231 25 N C 0.299 175.631 175.510 -0.296 0.000 1.177 25 N CA -0.273 52.670 53.050 -0.178 0.000 0.874 25 N CB 0.713 39.019 38.487 -0.303 0.000 1.097 25 N HN -0.021 nan 8.380 nan 0.000 0.518 26 S N -0.396 115.052 115.700 -0.420 0.000 2.387 26 S HA 0.041 4.511 4.470 -0.001 0.000 0.226 26 S C -0.325 173.650 174.600 -1.042 0.000 1.026 26 S CA 0.697 58.362 58.200 -0.890 0.000 0.972 26 S CB -0.166 62.269 63.200 -1.276 0.000 0.814 26 S HN 0.613 nan 8.310 nan 0.000 0.477 27 W N 1.780 122.967 121.300 -0.188 0.000 1.950 27 W HA 0.381 5.041 4.660 -0.001 0.000 0.289 27 W C -2.249 174.253 176.519 -0.027 0.000 0.883 27 W CA -1.579 55.652 57.345 -0.189 0.000 2.031 27 W CB 0.515 29.817 29.460 -0.262 0.000 2.266 27 W HN 0.076 nan 8.180 nan 0.000 0.400 28 P HA -0.138 nan 4.420 nan 0.000 0.230 28 P C 1.364 178.763 177.300 0.166 0.000 1.158 28 P CA 1.363 64.538 63.100 0.125 0.000 0.769 28 P CB 0.290 32.009 31.700 0.031 0.000 0.807 29 S N -1.818 114.008 115.700 0.209 0.000 2.528 29 S HA 0.000 4.470 4.470 -0.001 0.000 0.219 29 S C 1.103 175.838 174.600 0.225 0.000 0.985 29 S CA -0.301 58.021 58.200 0.204 0.000 0.914 29 S CB -0.717 62.611 63.200 0.213 0.000 0.776 29 S HN 0.077 nan 8.310 nan 0.000 0.526 30 Q N 1.912 121.874 119.800 0.270 0.000 2.311 30 Q HA 0.467 4.806 4.340 -0.001 0.000 0.272 30 Q C -0.379 175.795 176.000 0.291 0.000 1.012 30 Q CA -0.269 55.688 55.803 0.256 0.000 0.891 30 Q CB 0.307 29.169 28.738 0.207 0.000 1.201 30 Q HN 0.607 nan 8.270 nan 0.000 0.391 31 I N -0.160 120.586 120.570 0.293 0.000 2.957 31 I HA 0.669 4.839 4.170 -0.001 0.000 0.310 31 I C -0.689 175.658 176.117 0.382 0.000 1.063 31 I CA -0.816 60.651 61.300 0.279 0.000 1.033 31 I CB 2.361 40.451 38.000 0.150 0.000 1.230 31 I HN 0.456 nan 8.210 nan 0.000 0.447 32 S N 3.330 119.149 115.700 0.199 0.000 2.433 32 S HA 0.675 5.145 4.470 -0.001 0.000 0.310 32 S C -0.902 173.707 174.600 0.016 0.000 1.097 32 S CA -0.556 57.706 58.200 0.105 0.000 1.103 32 S CB 0.535 63.572 63.200 -0.271 0.000 0.992 32 S HN 0.722 nan 8.310 nan 0.000 0.469 33 L N 6.014 127.223 121.223 -0.023 0.000 2.265 33 L HA 0.551 4.890 4.340 -0.001 0.000 0.289 33 L C -0.463 176.359 176.870 -0.080 0.000 1.033 33 L CA 0.319 55.136 54.840 -0.039 0.000 0.814 33 L CB 1.045 43.097 42.059 -0.012 0.000 1.203 33 L HN 0.742 nan 8.230 nan 0.000 0.423 34 Q N 3.891 123.699 119.800 0.013 0.000 2.399 34 Q HA 0.472 4.812 4.340 -0.001 0.000 0.276 34 Q C -1.361 174.825 176.000 0.310 0.000 1.098 34 Q CA -0.712 55.143 55.803 0.087 0.000 0.827 34 Q CB 2.416 31.203 28.738 0.081 0.000 1.386 34 Q HN 0.702 nan 8.270 nan 0.000 0.443 35 Y N -2.047 118.401 120.300 0.247 0.000 3.175 35 Y HA 0.379 4.928 4.550 -0.002 0.000 0.313 35 Y C 1.369 177.317 175.900 0.080 0.000 1.525 35 Y CA -0.435 57.795 58.100 0.216 0.000 0.992 35 Y CB -0.372 38.127 38.460 0.065 0.000 1.347 35 Y HN 0.621 nan 8.280 nan 0.000 0.691 36 S N -0.572 115.041 115.700 -0.145 0.000 2.523 36 S HA -0.121 4.348 4.470 -0.001 0.000 0.264 36 S C 0.650 175.157 174.600 -0.155 0.000 0.978 36 S CA 1.009 59.129 58.200 -0.134 0.000 0.963 36 S CB -0.924 62.231 63.200 -0.076 0.000 0.737 36 S HN 0.669 nan 8.310 nan 0.000 0.528 37 S N -0.913 114.663 115.700 -0.207 0.000 2.851 37 S HA 0.750 5.219 4.470 -0.001 0.000 0.317 37 S C -1.889 172.490 174.600 -0.368 0.000 1.144 37 S CA -1.102 56.999 58.200 -0.166 0.000 0.862 37 S CB 0.699 63.872 63.200 -0.046 0.000 1.259 37 S HN 0.499 nan 8.310 nan 0.000 0.564 38 W N 0.661 121.878 121.300 -0.138 0.000 2.761 38 W HA 0.768 5.428 4.660 0.001 0.000 0.340 38 W C -0.424 175.935 176.519 -0.266 0.000 1.072 38 W CA -0.519 56.710 57.345 -0.193 0.000 1.215 38 W CB 1.732 31.115 29.460 -0.128 0.000 1.420 38 W HN 0.734 nan 8.180 nan 0.000 0.519 39 A N 1.524 124.195 122.820 -0.248 0.000 2.356 39 A HA 0.478 4.798 4.320 -0.001 0.000 0.310 39 A C -1.383 176.068 177.584 -0.221 0.000 1.075 39 A CA -0.822 51.020 52.037 -0.325 0.000 0.746 39 A CB 0.531 19.163 19.000 -0.612 0.000 1.221 39 A HN 0.774 nan 8.150 nan 0.000 0.443 40 H N 1.098 120.089 119.070 -0.131 0.000 2.928 40 H HA 0.336 4.891 4.556 -0.001 0.000 0.338 40 H C 0.944 176.308 175.328 0.059 0.000 1.047 40 H CA 1.803 57.816 56.048 -0.060 0.000 1.435 40 H CB 1.090 30.784 29.762 -0.114 0.000 1.428 40 H HN 0.585 nan 8.280 nan 0.000 0.590 41 T N 2.761 117.070 114.554 -0.407 0.000 3.010 41 T HA 0.244 4.594 4.350 -0.001 0.000 0.252 41 T C -0.339 174.198 174.700 -0.272 0.000 0.963 41 T CA 0.527 62.562 62.100 -0.108 0.000 0.952 41 T CB 0.163 69.137 68.868 0.177 0.000 1.182 41 T HN 0.613 nan 8.240 nan 0.000 0.495 42 c N -0.161 118.132 118.600 -0.512 0.000 3.332 42 c HA 0.806 5.376 4.570 -0.001 0.000 0.329 42 c C 0.826 174.915 174.090 -0.001 0.000 1.434 42 c CA -0.830 55.415 56.329 -0.140 0.000 1.314 42 c CB 1.241 43.726 42.510 -0.043 0.000 1.664 42 c HN 0.570 nan 8.230 nan 0.000 0.457 43 G N -0.393 108.517 108.800 0.184 0.000 2.642 43 G HA2 0.810 4.769 3.960 -0.001 0.000 0.291 43 G HA3 0.810 4.769 3.960 -0.001 0.000 0.291 43 G C -0.300 174.695 174.900 0.157 0.000 1.345 43 G CA 0.166 45.432 45.100 0.277 0.000 1.043 43 G HN 1.449 nan 8.290 nan 0.000 0.528 44 G N -2.595 106.304 108.800 0.165 0.000 2.506 44 G HA2 0.523 4.483 3.960 -0.001 0.000 0.292 44 G HA3 0.523 4.483 3.960 -0.001 0.000 0.292 44 G C -1.482 173.493 174.900 0.124 0.000 1.425 44 G CA -0.346 44.825 45.100 0.118 0.000 0.788 44 G HN 0.686 nan 8.290 nan 0.000 0.490 45 T N 0.713 115.331 114.554 0.107 0.000 2.841 45 T HA 0.447 4.796 4.350 -0.001 0.000 0.285 45 T C -0.583 174.191 174.700 0.122 0.000 0.991 45 T CA -0.354 61.813 62.100 0.112 0.000 0.966 45 T CB 1.606 70.521 68.868 0.078 0.000 0.962 45 T HN 0.574 nan 8.240 nan 0.000 0.438 46 L N 5.688 126.989 121.223 0.131 0.000 2.433 46 L HA 0.386 4.725 4.340 -0.001 0.000 0.275 46 L C 0.875 177.820 176.870 0.124 0.000 1.128 46 L CA 0.325 55.240 54.840 0.125 0.000 0.875 46 L CB -0.132 41.995 42.059 0.113 0.000 1.171 46 L HN 0.778 nan 8.230 nan 0.000 0.463 47 I N 0.811 121.463 120.570 0.137 0.000 4.187 47 I HA 0.405 4.575 4.170 -0.001 0.000 0.326 47 I C 0.528 176.716 176.117 0.119 0.000 1.302 47 I CA -0.191 61.177 61.300 0.112 0.000 1.196 47 I CB 0.006 38.056 38.000 0.085 0.000 1.095 47 I HN 0.391 nan 8.210 nan 0.000 0.411 48 R N 1.022 121.628 120.500 0.175 0.000 2.855 48 R HA 0.397 4.737 4.340 -0.001 0.000 0.266 48 R C 0.151 176.540 176.300 0.149 0.000 1.034 48 R CA -0.613 55.596 56.100 0.180 0.000 0.944 48 R CB 0.953 31.437 30.300 0.306 0.000 1.219 48 R HN 0.055 nan 8.270 nan 0.000 0.474 49 Q N 0.796 120.661 119.800 0.108 0.000 2.291 49 Q HA -0.115 4.225 4.340 -0.001 0.000 0.206 49 Q C 0.557 176.576 176.000 0.031 0.000 0.976 49 Q CA 1.470 57.310 55.803 0.062 0.000 0.875 49 Q CB 0.147 28.911 28.738 0.042 0.000 0.927 49 Q HN 0.411 nan 8.270 nan 0.000 0.450 50 N N -1.726 116.989 118.700 0.026 0.000 2.291 50 N HA 0.037 4.777 4.740 -0.001 0.000 0.244 50 N C -1.367 173.983 175.510 -0.266 0.000 1.216 50 N CA -0.146 52.823 53.050 -0.135 0.000 0.879 50 N CB 0.020 38.379 38.487 -0.214 0.000 1.167 50 N HN 0.049 nan 8.380 nan 0.000 0.515 51 W N 0.127 121.429 121.300 0.003 0.000 2.998 51 W HA 0.613 5.272 4.660 -0.001 0.000 0.335 51 W C -0.945 175.584 176.519 0.016 0.000 1.110 51 W CA -0.765 56.581 57.345 0.002 0.000 1.230 51 W CB 2.012 31.465 29.460 -0.011 0.000 1.405 51 W HN -0.319 nan 8.180 nan 0.000 0.493 52 V N 4.430 124.519 119.914 0.292 0.000 2.604 52 V HA 0.440 4.560 4.120 -0.001 0.000 0.305 52 V C -0.232 175.985 176.094 0.205 0.000 1.043 52 V CA -1.132 61.285 62.300 0.196 0.000 0.888 52 V CB 1.831 33.730 31.823 0.126 0.000 0.995 52 V HN 0.601 nan 8.190 nan 0.000 0.429 53 M N 4.299 123.990 119.600 0.153 0.000 2.157 53 M HA 0.586 5.066 4.480 -0.001 0.000 0.354 53 M C -0.307 176.049 176.300 0.094 0.000 1.170 53 M CA 0.454 55.831 55.300 0.128 0.000 1.060 53 M CB 1.261 33.922 32.600 0.102 0.000 1.615 53 M HN 0.848 nan 8.290 nan 0.000 0.460 54 T N 2.793 117.394 114.554 0.078 0.000 2.654 54 T HA 0.817 5.166 4.350 -0.001 0.000 0.289 54 T C -1.433 173.252 174.700 -0.025 0.000 1.062 54 T CA -0.471 61.651 62.100 0.036 0.000 1.041 54 T CB 1.402 70.297 68.868 0.044 0.000 1.417 54 T HN 0.796 nan 8.240 nan 0.000 0.510 55 A N 0.467 123.250 122.820 -0.061 0.000 2.316 55 A HA 0.723 5.043 4.320 -0.001 0.000 0.284 55 A C 1.507 178.940 177.584 -0.252 0.000 1.115 55 A CA 0.238 52.177 52.037 -0.163 0.000 0.812 55 A CB 0.259 19.186 19.000 -0.122 0.000 1.064 55 A HN 1.180 nan 8.150 nan 0.000 0.489 56 A N 0.475 122.994 122.820 -0.502 0.000 1.940 56 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 56 A C 1.860 179.085 177.584 -0.597 0.000 1.176 56 A CA 2.275 53.882 52.037 -0.718 0.000 0.631 56 A CB -0.841 17.290 19.000 -1.449 0.000 0.814 56 A HN 1.039 nan 8.150 nan 0.000 0.446 57 H N -0.902 117.750 119.070 -0.698 0.000 2.521 57 H HA -0.055 4.501 4.556 -0.001 0.000 0.286 57 H C 1.771 177.066 175.328 -0.056 0.000 1.034 57 H CA 0.896 56.843 56.048 -0.167 0.000 1.278 57 H CB -0.551 29.206 29.762 -0.008 0.000 1.386 57 H HN 0.473 nan 8.280 nan 0.000 0.567 58 c N -0.313 118.246 118.600 -0.069 0.000 2.448 58 c HA 0.017 4.587 4.570 -0.001 0.000 0.280 58 c C 2.126 176.185 174.090 -0.051 0.000 1.398 58 c CA 0.912 57.195 56.329 -0.076 0.000 1.774 58 c CB -0.601 41.883 42.510 -0.044 0.000 1.888 58 c HN 0.575 nan 8.230 nan 0.000 0.519 59 V N -2.882 117.014 119.914 -0.030 0.000 3.214 59 V HA 0.238 4.357 4.120 -0.001 0.000 0.330 59 V C 1.027 177.147 176.094 0.044 0.000 1.403 59 V CA 0.504 62.809 62.300 0.008 0.000 1.143 59 V CB -0.564 31.273 31.823 0.024 0.000 1.098 59 V HN 0.194 nan 8.190 nan 0.000 0.463 60 D N 2.267 122.710 120.400 0.071 0.000 2.117 60 D HA 0.015 4.654 4.640 -0.001 0.000 0.197 60 D C 1.627 177.969 176.300 0.070 0.000 0.987 60 D CA 1.764 55.852 54.000 0.145 0.000 0.829 60 D CB 0.027 40.982 40.800 0.259 0.000 0.961 60 D HN 0.699 nan 8.370 nan 0.000 0.460 61 R N 1.508 122.008 120.500 -0.000 0.000 2.641 61 R HA 0.115 4.454 4.340 -0.001 0.000 0.269 61 R C 0.590 176.880 176.300 -0.016 0.000 1.074 61 R CA -0.114 55.968 56.100 -0.030 0.000 1.133 61 R CB -0.390 29.846 30.300 -0.106 0.000 1.029 61 R HN 0.007 nan 8.270 nan 0.000 0.488 62 E N 2.068 122.260 120.200 -0.014 0.000 2.594 62 E HA 0.116 4.466 4.350 -0.001 0.000 0.300 62 E C -0.291 176.304 176.600 -0.009 0.000 1.568 62 E CA 0.072 56.472 56.400 0.000 0.000 1.811 62 E CB -0.732 28.970 29.700 0.003 0.000 1.458 62 E HN 0.480 nan 8.360 nan 0.000 0.470 63 L N -0.202 121.012 121.223 -0.014 0.000 2.400 63 L HA 0.336 4.676 4.340 -0.001 0.000 0.264 63 L C 0.997 177.902 176.870 0.058 0.000 1.061 63 L CA -0.624 54.215 54.840 -0.002 0.000 0.799 63 L CB 0.901 42.928 42.059 -0.053 0.000 1.240 63 L HN -0.079 nan 8.230 nan 0.000 0.461 64 T N 0.279 114.885 114.554 0.087 0.000 2.862 64 T HA 0.667 5.017 4.350 -0.001 0.000 0.276 64 T C -0.416 174.448 174.700 0.274 0.000 0.974 64 T CA -0.554 61.627 62.100 0.135 0.000 0.966 64 T CB 1.258 70.172 68.868 0.077 0.000 1.072 64 T HN 0.718 nan 8.240 nan 0.000 0.538 65 R N -1.527 119.049 120.500 0.126 0.000 2.765 65 R HA 0.620 4.960 4.340 -0.001 0.000 0.277 65 R C -2.429 173.809 176.300 -0.102 0.000 1.028 65 R CA -0.912 55.109 56.100 -0.131 0.000 0.860 65 R CB 0.527 30.476 30.300 -0.586 0.000 1.270 65 R HN 0.380 nan 8.270 nan 0.000 0.484 66 V N 1.699 121.547 119.914 -0.110 0.000 2.513 66 V HA 0.524 4.643 4.120 -0.001 0.000 0.299 66 V C -0.625 175.390 176.094 -0.133 0.000 1.035 66 V CA -0.705 61.547 62.300 -0.080 0.000 0.889 66 V CB 1.963 33.763 31.823 -0.039 0.000 0.988 66 V HN 0.539 nan 8.190 nan 0.000 0.440 67 V N 5.744 125.571 119.914 -0.145 0.000 2.378 67 V HA 0.530 4.649 4.120 -0.001 0.000 0.288 67 V C -0.111 175.891 176.094 -0.154 0.000 1.016 67 V CA -0.625 61.519 62.300 -0.260 0.000 0.840 67 V CB 1.647 33.275 31.823 -0.325 0.000 0.994 67 V HN 0.720 nan 8.190 nan 0.000 0.431 68 V N 1.597 121.413 119.914 -0.165 0.000 2.850 68 V HA 0.996 5.115 4.120 -0.001 0.000 0.315 68 V C 0.975 177.039 176.094 -0.050 0.000 1.064 68 V CA 0.090 62.366 62.300 -0.039 0.000 0.979 68 V CB 1.106 32.921 31.823 -0.013 0.000 1.039 68 V HN 1.522 nan 8.190 nan 0.000 0.452 69 G N 1.252 110.092 108.800 0.065 0.000 2.160 69 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.251 69 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.251 69 G C -0.064 174.864 174.900 0.046 0.000 1.008 69 G CA 0.597 45.743 45.100 0.077 0.000 0.724 69 G HN 1.329 nan 8.290 nan 0.000 0.514 70 E N -0.955 119.317 120.200 0.120 0.000 2.266 70 E HA 0.675 5.024 4.350 -0.001 0.000 0.277 70 E C 0.733 177.598 176.600 0.442 0.000 1.018 70 E CA -0.665 55.825 56.400 0.149 0.000 0.840 70 E CB 0.922 30.598 29.700 -0.040 0.000 1.082 70 E HN 0.430 nan 8.360 nan 0.000 0.395 71 H N 2.459 121.696 119.070 0.278 0.000 2.089 71 H HA 0.331 4.886 4.556 -0.001 0.000 0.206 71 H C -0.529 175.053 175.328 0.422 0.000 0.872 71 H CA -0.037 56.231 56.048 0.366 0.000 0.979 71 H CB 0.498 30.368 29.762 0.179 0.000 1.266 71 H HN 0.375 nan 8.280 nan 0.000 0.389 72 N N 1.252 120.069 118.700 0.195 0.000 2.446 72 N HA 0.117 4.856 4.740 -0.001 0.000 0.265 72 N C 0.465 175.971 175.510 -0.006 0.000 0.975 72 N CA -0.125 52.982 53.050 0.095 0.000 0.928 72 N CB 1.335 39.896 38.487 0.122 0.000 1.160 72 N HN 0.406 nan 8.380 nan 0.000 0.495 73 L N 2.894 124.043 121.223 -0.122 0.000 2.275 73 L HA -0.036 4.303 4.340 -0.001 0.000 0.215 73 L C 0.571 177.388 176.870 -0.089 0.000 1.119 73 L CA 0.949 55.654 54.840 -0.226 0.000 0.790 73 L CB -0.081 41.764 42.059 -0.356 0.000 0.919 73 L HN 0.490 nan 8.230 nan 0.000 0.443 74 N N -1.053 117.626 118.700 -0.036 0.000 2.214 74 N HA 0.115 4.854 4.740 -0.001 0.000 0.214 74 N C -0.477 175.038 175.510 0.009 0.000 1.132 74 N CA 0.024 53.069 53.050 -0.009 0.000 0.856 74 N CB 0.623 39.111 38.487 0.001 0.000 1.020 74 N HN 0.285 nan 8.380 nan 0.000 0.509 75 Q N -0.182 119.628 119.800 0.018 0.000 2.377 75 Q HA 0.271 4.611 4.340 -0.001 0.000 0.279 75 Q C -1.413 174.607 176.000 0.034 0.000 1.049 75 Q CA -0.956 54.864 55.803 0.029 0.000 0.825 75 Q CB 1.757 30.519 28.738 0.041 0.000 1.401 75 Q HN 0.059 nan 8.270 nan 0.000 0.404 76 N N 0.692 119.410 118.700 0.030 0.000 2.431 76 N HA 0.046 4.786 4.740 -0.001 0.000 0.265 76 N C -0.332 175.190 175.510 0.020 0.000 1.184 76 N CA 0.569 53.638 53.050 0.032 0.000 0.943 76 N CB 0.551 39.053 38.487 0.025 0.000 1.080 76 N HN 0.528 nan 8.380 nan 0.000 0.477 77 N N 2.426 121.132 118.700 0.011 0.000 2.424 77 N HA 0.151 4.891 4.740 -0.001 0.000 0.178 77 N C 0.729 176.193 175.510 -0.077 0.000 1.060 77 N CA 0.543 53.581 53.050 -0.020 0.000 0.901 77 N CB 0.304 38.785 38.487 -0.011 0.000 0.979 77 N HN 0.758 nan 8.380 nan 0.000 0.451 78 G N 0.285 109.048 108.800 -0.061 0.000 2.160 78 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.251 78 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.251 78 G C 0.743 175.560 174.900 -0.140 0.000 1.008 78 G CA 1.111 46.166 45.100 -0.075 0.000 0.724 78 G HN 0.477 nan 8.290 nan 0.000 0.514 79 T N -3.393 111.050 114.554 -0.186 0.000 3.046 79 T HA 0.406 4.756 4.350 -0.001 0.000 0.270 79 T C 0.443 175.042 174.700 -0.169 0.000 0.920 79 T CA 0.552 62.493 62.100 -0.265 0.000 0.874 79 T CB 0.819 69.324 68.868 -0.605 0.000 1.214 79 T HN 0.331 nan 8.240 nan 0.000 0.536 80 E N 2.064 122.166 120.200 -0.163 0.000 2.404 80 E HA 0.474 4.823 4.350 -0.001 0.000 0.261 80 E C -0.333 176.077 176.600 -0.316 0.000 1.074 80 E CA 0.125 56.350 56.400 -0.290 0.000 0.917 80 E CB 0.448 29.873 29.700 -0.458 0.000 0.965 80 E HN 0.481 nan 8.360 nan 0.000 0.433 81 Q N 1.348 120.895 119.800 -0.420 0.000 2.323 81 Q HA 0.409 4.749 4.340 -0.001 0.000 0.271 81 Q C -1.358 174.358 176.000 -0.473 0.000 1.048 81 Q CA -0.669 54.962 55.803 -0.287 0.000 0.792 81 Q CB 1.614 30.280 28.738 -0.119 0.000 1.280 81 Q HN 0.485 nan 8.270 nan 0.000 0.441 82 Y N 0.578 120.811 120.300 -0.111 0.000 2.335 82 Y HA 0.636 5.186 4.550 -0.001 0.000 0.338 82 Y C -0.314 175.492 175.900 -0.157 0.000 0.977 82 Y CA -0.923 57.072 58.100 -0.175 0.000 1.114 82 Y CB 1.803 40.125 38.460 -0.231 0.000 1.182 82 Y HN 0.362 nan 8.280 nan 0.000 0.463 83 V N 2.634 122.516 119.914 -0.054 0.000 2.888 83 V HA 0.824 4.944 4.120 -0.001 0.000 0.309 83 V C -0.079 175.966 176.094 -0.082 0.000 1.114 83 V CA -0.565 61.699 62.300 -0.059 0.000 0.940 83 V CB 1.951 33.739 31.823 -0.059 0.000 1.021 83 V HN 0.897 nan 8.190 nan 0.000 0.426 84 G N 3.605 112.371 108.800 -0.057 0.000 2.572 84 G HA2 0.490 4.449 3.960 -0.001 0.000 0.261 84 G HA3 0.490 4.449 3.960 -0.001 0.000 0.261 84 G C -0.617 174.262 174.900 -0.035 0.000 1.197 84 G CA -0.382 44.699 45.100 -0.033 0.000 0.870 84 G HN 0.889 nan 8.290 nan 0.000 0.548 85 V N 1.132 121.042 119.914 -0.007 0.000 2.385 85 V HA 0.155 4.274 4.120 -0.001 0.000 0.269 85 V C 1.154 177.233 176.094 -0.025 0.000 1.043 85 V CA -0.111 62.177 62.300 -0.020 0.000 0.906 85 V CB 1.028 32.861 31.823 0.016 0.000 0.995 85 V HN 0.996 nan 8.190 nan 0.000 0.467 86 Q N 4.263 124.019 119.800 -0.074 0.000 2.250 86 Q HA 0.129 4.468 4.340 -0.001 0.000 0.200 86 Q C 0.780 176.746 176.000 -0.056 0.000 0.941 86 Q CA 0.948 56.710 55.803 -0.069 0.000 0.872 86 Q CB 0.486 29.157 28.738 -0.110 0.000 0.965 86 Q HN 0.674 nan 8.270 nan 0.000 0.480 87 K N 0.237 120.591 120.400 -0.076 0.000 2.525 87 K HA 0.428 4.747 4.320 -0.001 0.000 0.254 87 K C -1.757 174.859 176.600 0.027 0.000 0.934 87 K CA -0.484 55.789 56.287 -0.024 0.000 0.802 87 K CB 1.571 34.051 32.500 -0.034 0.000 1.295 87 K HN 0.051 nan 8.250 nan 0.000 0.433 88 I N 4.052 124.667 120.570 0.075 0.000 2.382 88 I HA 0.289 4.458 4.170 -0.001 0.000 0.286 88 I C -0.821 175.390 176.117 0.156 0.000 1.002 88 I CA -1.116 60.255 61.300 0.117 0.000 1.135 88 I CB 1.939 39.995 38.000 0.095 0.000 1.288 88 I HN 0.208 nan 8.210 nan 0.000 0.448 89 V N 7.490 127.535 119.914 0.219 0.000 2.304 89 V HA 0.293 4.413 4.120 -0.001 0.000 0.278 89 V C 0.195 176.486 176.094 0.328 0.000 1.018 89 V CA -0.645 61.799 62.300 0.240 0.000 0.814 89 V CB 1.484 33.429 31.823 0.204 0.000 1.021 89 V HN 0.391 nan 8.190 nan 0.000 0.440 90 V N 3.925 124.001 119.914 0.269 0.000 2.686 90 V HA 0.243 4.362 4.120 -0.001 0.000 0.295 90 V C 0.698 176.970 176.094 0.297 0.000 1.057 90 V CA -0.635 61.809 62.300 0.240 0.000 1.012 90 V CB 1.236 33.163 31.823 0.173 0.000 1.006 90 V HN 0.808 nan 8.190 nan 0.000 0.477 91 H N 7.005 126.080 119.070 0.008 0.000 3.094 91 H HA 0.022 4.578 4.556 -0.001 0.000 0.320 91 H C -1.608 173.743 175.328 0.039 0.000 1.000 91 H CA -0.956 54.957 56.048 -0.225 0.000 1.413 91 H CB 1.623 31.050 29.762 -0.558 0.000 1.405 91 H HN 0.383 nan 8.280 nan 0.000 0.586 92 P HA -0.126 nan 4.420 nan 0.000 0.226 92 P C 0.568 177.911 177.300 0.072 0.000 1.153 92 P CA 1.012 64.066 63.100 -0.075 0.000 0.777 92 P CB 0.081 31.650 31.700 -0.218 0.000 0.794 93 Y N -2.128 118.207 120.300 0.059 0.000 2.457 93 Y HA 0.127 4.676 4.550 -0.001 0.000 0.263 93 Y C 1.163 177.032 175.900 -0.052 0.000 1.164 93 Y CA -1.667 56.305 58.100 -0.213 0.000 1.274 93 Y CB -0.749 37.135 38.460 -0.959 0.000 1.097 93 Y HN 0.064 nan 8.280 nan 0.000 0.523 94 W N 2.656 124.049 121.300 0.156 0.000 2.193 94 W HA 0.116 4.775 4.660 -0.002 0.000 0.338 94 W C -0.572 175.994 176.519 0.078 0.000 1.310 94 W CA 0.279 57.705 57.345 0.135 0.000 1.243 94 W CB 0.652 30.180 29.460 0.114 0.000 1.165 94 W HN 0.080 nan 8.180 nan 0.000 0.566 95 N N 3.428 121.520 118.700 -1.013 0.000 2.480 95 N HA 0.050 4.790 4.740 -0.001 0.000 0.289 95 N C 0.429 175.074 175.510 -1.442 0.000 1.073 95 N CA -0.202 52.289 53.050 -0.932 0.000 0.885 95 N CB 1.682 39.884 38.487 -0.475 0.000 1.421 95 N HN 0.441 nan 8.380 nan 0.000 0.503 96 T N 1.227 115.177 114.554 -1.007 0.000 2.849 96 T HA -0.097 4.253 4.350 -0.001 0.000 0.270 96 T C 0.407 174.884 174.700 -0.371 0.000 1.066 96 T CA 1.527 63.324 62.100 -0.505 0.000 1.130 96 T CB -0.071 68.785 68.868 -0.019 0.000 0.864 96 T HN 0.484 nan 8.240 nan 0.000 0.481 97 D N 0.721 120.920 120.400 -0.335 0.000 2.355 97 D HA 0.143 4.782 4.640 -0.001 0.000 0.218 97 D C 0.729 176.871 176.300 -0.263 0.000 1.004 97 D CA 0.435 54.296 54.000 -0.231 0.000 0.880 97 D CB 0.146 40.844 40.800 -0.171 0.000 0.911 97 D HN 0.463 nan 8.370 nan 0.000 0.528 98 D N -2.196 117.975 120.400 -0.382 0.000 3.076 98 D HA 0.549 5.189 4.640 -0.001 0.000 0.301 98 D C 0.111 176.185 176.300 -0.377 0.000 1.260 98 D CA 0.309 54.116 54.000 -0.322 0.000 1.027 98 D CB 1.124 41.774 40.800 -0.251 0.000 1.370 98 D HN -0.144 nan 8.370 nan 0.000 0.602 99 A N -1.406 121.359 122.820 -0.093 0.000 3.585 99 A HA 0.288 4.608 4.320 -0.001 0.000 0.217 99 A C 1.403 178.962 177.584 -0.042 0.000 0.886 99 A CA 1.282 53.297 52.037 -0.037 0.000 1.941 99 A CB -2.182 16.809 19.000 -0.016 0.000 0.742 99 A HN 1.954 nan 8.150 nan 0.000 0.694 100 G N -2.426 106.382 108.800 0.014 0.000 2.512 100 G HA2 0.252 4.211 3.960 -0.001 0.000 0.210 100 G HA3 0.252 4.211 3.960 -0.001 0.000 0.210 100 G C 0.347 175.328 174.900 0.134 0.000 1.295 100 G CA 0.584 45.657 45.100 -0.045 0.000 0.934 100 G HN 1.908 nan 8.290 nan 0.000 0.554 101 Y N -1.322 119.042 120.300 0.107 0.000 4.177 101 Y HA -0.153 4.396 4.550 -0.001 0.000 0.227 101 Y C 0.836 176.697 175.900 -0.064 0.000 1.154 101 Y CA 1.075 59.142 58.100 -0.055 0.000 1.887 101 Y CB -1.760 36.723 38.460 0.038 0.000 1.594 101 Y HN 0.768 nan 8.280 nan 0.000 0.668 102 D N 1.604 121.966 120.400 -0.062 0.000 2.558 102 D HA 0.499 5.139 4.640 -0.001 0.000 0.221 102 D C -0.119 175.923 176.300 -0.430 0.000 1.143 102 D CA 0.289 54.061 54.000 -0.380 0.000 1.010 102 D CB -0.291 40.373 40.800 -0.226 0.000 1.068 102 D HN 0.456 nan 8.370 nan 0.000 0.511 103 I N 0.856 121.149 120.570 -0.462 0.000 2.841 103 I HA 0.678 4.847 4.170 -0.001 0.000 0.298 103 I C -1.915 174.090 176.117 -0.186 0.000 1.304 103 I CA -0.594 60.495 61.300 -0.352 0.000 1.019 103 I CB 1.780 39.453 38.000 -0.545 0.000 1.282 103 I HN 0.245 nan 8.210 nan 0.000 0.432 104 A N 6.969 129.807 122.820 0.031 0.000 2.574 104 A HA 0.776 5.095 4.320 -0.001 0.000 0.297 104 A C -2.141 175.610 177.584 0.279 0.000 1.062 104 A CA -0.525 51.639 52.037 0.213 0.000 0.686 104 A CB 1.637 20.678 19.000 0.068 0.000 1.285 104 A HN 0.601 nan 8.150 nan 0.000 0.403 105 L N 1.713 123.139 121.223 0.339 0.000 2.329 105 L HA 0.589 4.929 4.340 -0.001 0.000 0.279 105 L C -0.967 176.130 176.870 0.379 0.000 1.014 105 L CA -0.576 54.447 54.840 0.306 0.000 0.814 105 L CB 1.664 43.797 42.059 0.123 0.000 1.257 105 L HN 0.606 nan 8.230 nan 0.000 0.424 106 L N 3.553 124.989 121.223 0.355 0.000 2.298 106 L HA 0.532 4.871 4.340 -0.001 0.000 0.284 106 L C -0.054 176.813 176.870 -0.006 0.000 1.013 106 L CA -0.510 54.437 54.840 0.177 0.000 0.824 106 L CB 1.651 43.768 42.059 0.096 0.000 1.221 106 L HN 0.574 nan 8.230 nan 0.000 0.418 107 R N 3.705 123.975 120.500 -0.382 0.000 2.267 107 R HA 0.492 4.831 4.340 -0.001 0.000 0.319 107 R C -0.690 175.329 176.300 -0.468 0.000 1.067 107 R CA -0.468 55.051 56.100 -0.970 0.000 0.936 107 R CB 0.625 30.188 30.300 -1.228 0.000 1.006 107 R HN 0.591 nan 8.270 nan 0.000 0.452 108 L N 3.953 124.935 121.223 -0.402 0.000 2.395 108 L HA 0.236 4.575 4.340 -0.001 0.000 0.269 108 L C 1.536 178.288 176.870 -0.197 0.000 1.133 108 L CA -0.305 54.405 54.840 -0.217 0.000 0.812 108 L CB 1.237 43.205 42.059 -0.152 0.000 1.125 108 L HN 0.836 nan 8.230 nan 0.000 0.452 109 A N 2.053 124.799 122.820 -0.124 0.000 1.933 109 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 109 A C 0.783 178.316 177.584 -0.086 0.000 1.175 109 A CA 1.302 53.283 52.037 -0.094 0.000 0.628 109 A CB -0.140 18.826 19.000 -0.056 0.000 0.814 109 A HN 0.769 nan 8.150 nan 0.000 0.444 110 Q N -1.134 118.619 119.800 -0.078 0.000 2.413 110 Q HA 0.574 4.914 4.340 -0.001 0.000 0.276 110 Q C -0.799 175.162 176.000 -0.064 0.000 1.099 110 Q CA -0.298 55.469 55.803 -0.060 0.000 0.814 110 Q CB 2.011 30.727 28.738 -0.038 0.000 1.379 110 Q HN 0.188 nan 8.270 nan 0.000 0.436 111 S N 0.653 116.323 115.700 -0.049 0.000 2.528 111 S HA 0.372 4.841 4.470 -0.001 0.000 0.277 111 S C -0.030 174.559 174.600 -0.020 0.000 1.297 111 S CA -0.732 57.447 58.200 -0.034 0.000 1.052 111 S CB 0.291 63.480 63.200 -0.018 0.000 0.917 111 S HN 0.452 nan 8.310 nan 0.000 0.492 112 V N 2.259 122.165 119.914 -0.013 0.000 2.953 112 V HA 0.533 4.652 4.120 -0.001 0.000 0.304 112 V C 0.323 176.422 176.094 0.007 0.000 1.073 112 V CA -0.592 61.705 62.300 -0.006 0.000 1.064 112 V CB 0.766 32.586 31.823 -0.006 0.000 1.047 112 V HN 0.693 nan 8.190 nan 0.000 0.478 113 T N 5.183 119.743 114.554 0.009 0.000 2.771 113 T HA 0.542 4.891 4.350 -0.001 0.000 0.291 113 T C -0.303 174.414 174.700 0.028 0.000 0.954 113 T CA -0.211 61.899 62.100 0.017 0.000 1.045 113 T CB 0.825 69.703 68.868 0.016 0.000 0.917 113 T HN 0.506 nan 8.240 nan 0.000 0.484 114 L N 4.920 126.160 121.223 0.028 0.000 2.371 114 L HA 0.507 4.846 4.340 -0.001 0.000 0.272 114 L C 0.562 177.450 176.870 0.029 0.000 1.124 114 L CA 0.188 55.047 54.840 0.032 0.000 0.816 114 L CB 0.366 42.440 42.059 0.026 0.000 1.129 114 L HN 0.914 nan 8.230 nan 0.000 0.448 115 N N -1.568 117.150 118.700 0.029 0.000 3.449 115 N HA 0.155 4.894 4.740 -0.001 0.000 0.312 115 N C 0.205 175.680 175.510 -0.059 0.000 1.557 115 N CA -0.077 52.980 53.050 0.010 0.000 0.864 115 N CB 0.081 38.610 38.487 0.070 0.000 1.799 115 N HN 0.197 nan 8.380 nan 0.000 0.554 116 S N -1.969 113.615 115.700 -0.193 0.000 2.474 116 S HA -0.064 4.406 4.470 -0.001 0.000 0.235 116 S C 0.585 174.892 174.600 -0.490 0.000 0.997 116 S CA 0.686 58.652 58.200 -0.389 0.000 0.949 116 S CB -0.788 62.077 63.200 -0.558 0.000 0.766 116 S HN 0.542 nan 8.310 nan 0.000 0.517 117 Y N 0.846 121.138 120.300 -0.012 0.000 2.478 117 Y HA 0.487 5.037 4.550 -0.001 0.000 0.261 117 Y C 0.371 176.287 175.900 0.028 0.000 1.127 117 Y CA -0.479 57.624 58.100 0.005 0.000 1.288 117 Y CB 0.504 38.968 38.460 0.007 0.000 1.084 117 Y HN 0.111 nan 8.280 nan 0.000 0.530 118 V N 2.073 122.063 119.914 0.127 0.000 2.398 118 V HA 0.387 4.507 4.120 -0.001 0.000 0.282 118 V C -0.666 175.466 176.094 0.063 0.000 1.014 118 V CA -0.737 61.622 62.300 0.099 0.000 0.838 118 V CB 1.125 33.000 31.823 0.087 0.000 1.018 118 V HN 0.008 nan 8.190 nan 0.000 0.432 119 Q N 3.014 122.856 119.800 0.070 0.000 2.495 119 Q HA 0.634 4.973 4.340 -0.001 0.000 0.287 119 Q C -0.869 175.180 176.000 0.082 0.000 1.078 119 Q CA -0.810 55.028 55.803 0.059 0.000 0.793 119 Q CB 3.314 32.075 28.738 0.039 0.000 1.459 119 Q HN 0.569 nan 8.270 nan 0.000 0.422 120 L N 0.584 121.852 121.223 0.075 0.000 2.417 120 L HA 0.421 4.761 4.340 -0.001 0.000 0.268 120 L C 0.982 177.914 176.870 0.103 0.000 1.158 120 L CA -0.454 54.438 54.840 0.088 0.000 0.819 120 L CB 0.342 42.446 42.059 0.074 0.000 1.112 120 L HN 0.638 nan 8.230 nan 0.000 0.458 121 G N 1.420 110.290 108.800 0.117 0.000 2.390 121 G HA2 0.405 4.365 3.960 -0.001 0.000 0.270 121 G HA3 0.405 4.365 3.960 -0.001 0.000 0.270 121 G C -0.206 174.760 174.900 0.110 0.000 1.211 121 G CA -0.428 44.755 45.100 0.139 0.000 0.842 121 G HN 0.536 nan 8.290 nan 0.000 0.519 122 V N 2.486 122.477 119.914 0.128 0.000 2.530 122 V HA 0.611 4.730 4.120 -0.001 0.000 0.282 122 V C 0.047 176.183 176.094 0.070 0.000 1.048 122 V CA -0.768 61.588 62.300 0.094 0.000 0.997 122 V CB 0.578 32.462 31.823 0.101 0.000 0.987 122 V HN 0.488 nan 8.190 nan 0.000 0.477 123 L N 6.808 128.047 121.223 0.027 0.000 2.334 123 L HA 0.602 4.941 4.340 -0.001 0.000 0.275 123 L C -1.880 174.948 176.870 -0.071 0.000 1.036 123 L CA -1.912 52.912 54.840 -0.026 0.000 0.807 123 L CB 1.962 44.013 42.059 -0.014 0.000 1.231 123 L HN 0.537 nan 8.230 nan 0.000 0.438 124 P HA 0.170 nan 4.420 nan 0.000 0.272 124 P C -0.789 176.451 177.300 -0.099 0.000 1.240 124 P CA -0.439 62.533 63.100 -0.213 0.000 0.791 124 P CB 0.568 31.938 31.700 -0.549 0.000 0.978 125 R N 0.288 120.758 120.500 -0.050 0.000 2.641 125 R HA 0.416 4.755 4.340 -0.001 0.000 0.269 125 R C 0.459 176.743 176.300 -0.027 0.000 1.074 125 R CA -0.445 55.640 56.100 -0.025 0.000 1.133 125 R CB 0.070 30.366 30.300 -0.007 0.000 1.029 125 R HN 0.558 nan 8.270 nan 0.000 0.488 126 A N 1.345 124.155 122.820 -0.016 0.000 2.565 126 A HA 0.320 4.639 4.320 -0.001 0.000 0.237 126 A C 1.374 178.949 177.584 -0.016 0.000 1.053 126 A CA 0.844 52.872 52.037 -0.014 0.000 0.755 126 A CB -0.524 18.471 19.000 -0.008 0.000 0.980 126 A HN 0.940 nan 8.150 nan 0.000 0.506 127 G N 1.838 110.625 108.800 -0.021 0.000 2.199 127 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.254 127 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.254 127 G C 0.496 175.392 174.900 -0.006 0.000 0.982 127 G CA 0.480 45.567 45.100 -0.022 0.000 0.632 127 G HN 1.289 nan 8.290 nan 0.000 0.529 128 T N 2.659 117.218 114.554 0.008 0.000 2.867 128 T HA 0.474 4.824 4.350 -0.001 0.000 0.297 128 T C 0.423 175.165 174.700 0.070 0.000 0.989 128 T CA 0.425 62.552 62.100 0.045 0.000 1.159 128 T CB 0.999 69.911 68.868 0.074 0.000 0.928 128 T HN 0.270 nan 8.240 nan 0.000 0.538 129 I N 4.041 124.643 120.570 0.054 0.000 2.433 129 I HA 0.368 4.537 4.170 -0.001 0.000 0.292 129 I C 0.190 176.325 176.117 0.031 0.000 1.001 129 I CA -0.876 60.450 61.300 0.044 0.000 1.119 129 I CB 1.576 39.583 38.000 0.012 0.000 1.289 129 I HN 0.488 nan 8.210 nan 0.000 0.438 130 L N 4.303 125.530 121.223 0.007 0.000 2.395 130 L HA 0.498 4.837 4.340 -0.001 0.000 0.269 130 L C 0.930 177.779 176.870 -0.036 0.000 1.133 130 L CA -0.464 54.346 54.840 -0.050 0.000 0.812 130 L CB 1.026 43.004 42.059 -0.135 0.000 1.125 130 L HN 0.711 nan 8.230 nan 0.000 0.452 131 A N 2.372 125.169 122.820 -0.039 0.000 2.425 131 A HA 0.076 4.396 4.320 -0.001 0.000 0.242 131 A C 0.161 177.723 177.584 -0.037 0.000 1.077 131 A CA -0.293 51.727 52.037 -0.028 0.000 0.781 131 A CB -0.062 18.923 19.000 -0.024 0.000 1.020 131 A HN 0.808 nan 8.150 nan 0.000 0.494 132 N N 0.657 119.339 118.700 -0.029 0.000 2.353 132 N HA -0.071 4.668 4.740 -0.001 0.000 0.248 132 N C 0.527 176.014 175.510 -0.039 0.000 1.240 132 N CA 1.522 54.550 53.050 -0.037 0.000 0.862 132 N CB -0.062 38.403 38.487 -0.035 0.000 1.086 132 N HN 0.763 nan 8.380 nan 0.000 0.453 133 N N 0.182 118.853 118.700 -0.048 0.000 2.776 133 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 133 N C -1.343 174.139 175.510 -0.047 0.000 1.112 133 N CA 0.972 53.995 53.050 -0.045 0.000 0.733 133 N CB -1.258 37.220 38.487 -0.014 0.000 1.097 133 N HN 0.447 nan 8.380 nan 0.000 0.558 134 S N 0.951 116.607 115.700 -0.073 0.000 2.580 134 S HA 0.328 4.798 4.470 -0.001 0.000 0.274 134 S C -2.266 172.281 174.600 -0.088 0.000 1.329 134 S CA -0.682 57.472 58.200 -0.076 0.000 1.036 134 S CB 1.087 64.218 63.200 -0.115 0.000 0.919 134 S HN 0.174 nan 8.310 nan 0.000 0.515 135 P HA 0.334 nan 4.420 nan 0.000 0.281 135 P C -1.016 176.307 177.300 0.038 0.000 1.286 135 P CA -0.205 62.946 63.100 0.085 0.000 0.772 135 P CB -0.051 31.778 31.700 0.215 0.000 0.862 136 c N 3.835 122.372 118.600 -0.106 0.000 3.080 136 c HA 0.575 5.145 4.570 -0.001 0.000 0.307 136 c C -0.796 173.209 174.090 -0.141 0.000 1.311 136 c CA -0.463 55.847 56.329 -0.033 0.000 1.533 136 c CB 1.470 43.871 42.510 -0.181 0.000 1.970 136 c HN 0.492 nan 8.230 nan 0.000 0.467 137 Y N 0.804 121.144 120.300 0.066 0.000 2.409 137 Y HA 0.645 5.194 4.550 -0.001 0.000 0.343 137 Y C 0.109 175.909 175.900 -0.166 0.000 0.973 137 Y CA -0.502 57.574 58.100 -0.040 0.000 1.064 137 Y CB 1.300 39.680 38.460 -0.133 0.000 1.207 137 Y HN 0.634 nan 8.280 nan 0.000 0.452 138 I N 3.462 124.039 120.570 0.011 0.000 2.499 138 I HA 0.519 4.688 4.170 -0.001 0.000 0.296 138 I C -0.448 175.603 176.117 -0.110 0.000 0.992 138 I CA -0.129 61.155 61.300 -0.027 0.000 1.297 138 I CB 0.971 39.035 38.000 0.107 0.000 1.410 138 I HN 0.791 nan 8.210 nan 0.000 0.507 139 T N 2.707 117.154 114.554 -0.178 0.000 2.900 139 T HA 0.919 5.268 4.350 -0.001 0.000 0.295 139 T C -0.414 174.163 174.700 -0.204 0.000 1.044 139 T CA -0.563 61.367 62.100 -0.283 0.000 0.995 139 T CB 1.855 70.421 68.868 -0.503 0.000 1.072 139 T HN 1.061 nan 8.240 nan 0.000 0.473 140 G N 0.030 108.646 108.800 -0.307 0.000 2.316 140 G HA2 0.368 4.328 3.960 -0.001 0.000 0.296 140 G HA3 0.368 4.328 3.960 -0.001 0.000 0.296 140 G C -1.093 173.595 174.900 -0.353 0.000 1.399 140 G CA -0.876 44.068 45.100 -0.261 0.000 0.833 140 G HN 0.678 nan 8.290 nan 0.000 0.565 141 W N 1.128 122.369 121.300 -0.098 0.000 3.223 141 W HA 0.361 5.021 4.660 -0.001 0.000 0.389 141 W C 1.227 177.655 176.519 -0.151 0.000 1.118 141 W CA -0.135 57.076 57.345 -0.224 0.000 1.902 141 W CB 0.695 29.833 29.460 -0.537 0.000 1.094 141 W HN 0.830 nan 8.180 nan 0.000 0.666 142 G N 1.161 110.050 108.800 0.148 0.000 2.716 142 G HA2 0.217 4.176 3.960 -0.001 0.000 0.251 142 G HA3 0.217 4.176 3.960 -0.001 0.000 0.251 142 G C 0.230 175.191 174.900 0.101 0.000 1.224 142 G CA -0.633 44.559 45.100 0.152 0.000 0.891 142 G HN -0.029 nan 8.290 nan 0.000 0.561 143 L N -0.246 121.037 121.223 0.099 0.000 2.573 143 L HA 0.010 4.349 4.340 -0.001 0.000 0.290 143 L C 2.029 178.935 176.870 0.060 0.000 1.247 143 L CA 0.586 55.472 54.840 0.077 0.000 0.876 143 L CB 0.268 42.370 42.059 0.073 0.000 1.123 143 L HN 0.792 nan 8.230 nan 0.000 0.505 144 T N -0.865 113.720 114.554 0.051 0.000 3.081 144 T HA 0.202 4.552 4.350 -0.001 0.000 0.250 144 T C 0.795 175.520 174.700 0.040 0.000 1.100 144 T CA -0.012 62.113 62.100 0.042 0.000 1.038 144 T CB 0.269 69.160 68.868 0.038 0.000 0.962 144 T HN 0.617 nan 8.240 nan 0.000 0.516 148 N N 0.499 119.225 118.700 0.044 0.000 2.714 148 N HA -0.154 4.586 4.740 -0.001 0.000 0.250 148 N C 0.543 176.077 175.510 0.040 0.000 1.117 148 N CA 1.510 54.585 53.050 0.041 0.000 0.719 148 N CB -0.889 37.619 38.487 0.034 0.000 1.081 148 N HN 0.918 nan 8.380 nan 0.000 0.557 149 G N -0.284 108.543 108.800 0.045 0.000 2.849 149 G HA2 0.544 4.503 3.960 -0.001 0.000 0.174 149 G HA3 0.544 4.503 3.960 -0.001 0.000 0.174 149 G C -0.021 174.908 174.900 0.049 0.000 1.370 149 G CA -0.045 45.080 45.100 0.043 0.000 1.040 149 G HN 0.314 nan 8.290 nan 0.000 0.582 150 Q N -1.000 118.830 119.800 0.050 0.000 2.433 150 Q HA 0.615 4.954 4.340 -0.001 0.000 0.279 150 Q C -0.809 175.228 176.000 0.062 0.000 1.105 150 Q CA -0.893 54.943 55.803 0.055 0.000 0.815 150 Q CB 1.907 30.673 28.738 0.046 0.000 1.403 150 Q HN 0.366 nan 8.270 nan 0.000 0.435 151 L N 1.318 122.584 121.223 0.071 0.000 2.492 151 L HA 0.266 4.605 4.340 -0.001 0.000 0.280 151 L C 0.520 177.430 176.870 0.066 0.000 1.240 151 L CA -0.123 54.763 54.840 0.076 0.000 0.831 151 L CB 0.170 42.271 42.059 0.070 0.000 1.100 151 L HN 0.861 nan 8.230 nan 0.000 0.505 152 A N 1.849 124.719 122.820 0.084 0.000 2.351 152 A HA 0.188 4.508 4.320 -0.001 0.000 0.257 152 A C 0.762 178.423 177.584 0.129 0.000 1.087 152 A CA -0.212 51.880 52.037 0.091 0.000 0.798 152 A CB 0.602 19.644 19.000 0.069 0.000 1.033 152 A HN 0.895 nan 8.150 nan 0.000 0.488 153 Q N -0.119 119.741 119.800 0.099 0.000 2.089 153 Q HA -0.001 4.338 4.340 -0.001 0.000 0.195 153 Q C 0.643 176.743 176.000 0.166 0.000 0.963 153 Q CA 1.463 57.321 55.803 0.093 0.000 0.834 153 Q CB -0.233 28.536 28.738 0.052 0.000 0.906 153 Q HN 0.933 nan 8.270 nan 0.000 0.452 154 T N -0.853 113.753 114.554 0.086 0.000 2.907 154 T HA 0.423 4.773 4.350 -0.001 0.000 0.284 154 T C -0.083 174.488 174.700 -0.216 0.000 1.004 154 T CA -0.901 61.152 62.100 -0.078 0.000 1.063 154 T CB 1.352 70.149 68.868 -0.118 0.000 0.992 154 T HN 0.019 nan 8.240 nan 0.000 0.483 155 L N 2.666 123.566 121.223 -0.539 0.000 2.540 155 L HA 0.192 4.532 4.340 -0.001 0.000 0.276 155 L C 0.078 176.696 176.870 -0.420 0.000 1.212 155 L CA 0.857 55.163 54.840 -0.890 0.000 0.893 155 L CB -0.078 41.516 42.059 -0.775 0.000 1.138 155 L HN 0.657 nan 8.230 nan 0.000 0.491 156 Q N 4.411 123.974 119.800 -0.395 0.000 2.297 156 Q HA 0.484 4.823 4.340 -0.001 0.000 0.268 156 Q C -1.165 174.752 176.000 -0.139 0.000 1.045 156 Q CA -0.638 55.065 55.803 -0.166 0.000 0.861 156 Q CB 2.080 30.755 28.738 -0.105 0.000 1.344 156 Q HN 0.756 nan 8.270 nan 0.000 0.452 157 Q N -0.870 118.915 119.800 -0.025 0.000 2.389 157 Q HA 0.882 5.222 4.340 -0.001 0.000 0.277 157 Q C -1.712 174.382 176.000 0.156 0.000 1.082 157 Q CA -1.129 54.684 55.803 0.016 0.000 0.810 157 Q CB 2.307 31.077 28.738 0.053 0.000 1.374 157 Q HN 0.541 nan 8.270 nan 0.000 0.422 158 A N 1.785 124.735 122.820 0.218 0.000 2.455 158 A HA 0.475 4.794 4.320 -0.001 0.000 0.300 158 A C -2.062 175.638 177.584 0.192 0.000 1.040 158 A CA -0.674 51.498 52.037 0.225 0.000 0.697 158 A CB 1.267 20.334 19.000 0.112 0.000 1.265 158 A HN 0.723 nan 8.150 nan 0.000 0.407 159 Y N 3.129 123.389 120.300 -0.067 0.000 2.531 159 Y HA 0.529 5.079 4.550 -0.001 0.000 0.347 159 Y C -0.807 174.973 175.900 -0.200 0.000 1.024 159 Y CA -0.246 57.592 58.100 -0.437 0.000 1.306 159 Y CB 0.216 38.441 38.460 -0.392 0.000 1.149 159 Y HN 0.472 nan 8.280 nan 0.000 0.527 160 L N 10.363 131.227 121.223 -0.599 0.000 2.388 160 L HA 0.389 4.728 4.340 -0.001 0.000 0.267 160 L C -2.451 174.078 176.870 -0.569 0.000 0.995 160 L CA -2.153 52.419 54.840 -0.446 0.000 0.864 160 L CB 1.587 43.549 42.059 -0.160 0.000 1.216 160 L HN 0.520 nan 8.230 nan 0.000 0.430 161 P HA 0.096 nan 4.420 nan 0.000 0.275 161 P C 0.032 177.197 177.300 -0.225 0.000 1.227 161 P CA -0.132 62.698 63.100 -0.450 0.000 0.781 161 P CB 0.859 32.347 31.700 -0.353 0.000 0.906 162 T N -0.643 113.809 114.554 -0.171 0.000 2.856 162 T HA 0.260 4.609 4.350 -0.001 0.000 0.306 162 T C 0.150 174.812 174.700 -0.064 0.000 1.062 162 T CA -0.459 61.577 62.100 -0.106 0.000 1.083 162 T CB 0.112 68.917 68.868 -0.105 0.000 0.984 162 T HN 0.162 nan 8.240 nan 0.000 0.542 163 V N 3.791 123.685 119.914 -0.033 0.000 2.376 163 V HA 0.296 4.416 4.120 -0.001 0.000 0.287 163 V C 0.143 176.207 176.094 -0.049 0.000 1.015 163 V CA -1.097 61.174 62.300 -0.049 0.000 0.834 163 V CB 0.773 32.581 31.823 -0.024 0.000 1.001 163 V HN 1.148 nan 8.190 nan 0.000 0.428 164 D N 2.919 123.285 120.400 -0.057 0.000 2.354 164 D HA -0.109 4.530 4.640 -0.001 0.000 0.238 164 D C 1.118 177.419 176.300 0.002 0.000 1.250 164 D CA -0.058 53.936 54.000 -0.010 0.000 0.911 164 D CB 0.656 41.453 40.800 -0.005 0.000 1.163 164 D HN 0.435 nan 8.370 nan 0.000 0.456 165 Y N 0.814 121.086 120.300 -0.046 0.000 2.128 165 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 165 Y C 2.484 178.360 175.900 -0.041 0.000 1.154 165 Y CA 2.775 60.855 58.100 -0.034 0.000 1.149 165 Y CB -0.796 37.649 38.460 -0.024 0.000 0.976 165 Y HN 0.488 nan 8.280 nan 0.000 0.505 166 A N 0.597 123.363 122.820 -0.089 0.000 1.873 166 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 166 A C 2.340 179.775 177.584 -0.248 0.000 1.193 166 A CA 2.438 54.370 52.037 -0.175 0.000 0.629 166 A CB -1.278 17.699 19.000 -0.038 0.000 0.826 166 A HN 0.586 nan 8.150 nan 0.000 0.447 167 I N -1.141 119.282 120.570 -0.246 0.000 2.202 167 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 167 I C 2.678 178.482 176.117 -0.522 0.000 1.091 167 I CA 1.253 62.316 61.300 -0.395 0.000 1.368 167 I CB -0.529 37.200 38.000 -0.452 0.000 1.058 167 I HN 0.537 nan 8.210 nan 0.000 0.410 168 c N 1.107 119.489 118.600 -0.363 0.000 2.422 168 c HA -0.065 4.505 4.570 -0.001 0.000 0.279 168 c C 2.296 176.368 174.090 -0.029 0.000 1.305 168 c CA 1.066 57.304 56.329 -0.152 0.000 1.757 168 c CB -1.176 41.326 42.510 -0.012 0.000 1.962 168 c HN 0.572 nan 8.230 nan 0.000 0.499 169 S N 0.564 116.113 115.700 -0.252 0.000 3.965 169 S HA 0.275 4.744 4.470 -0.001 0.000 0.195 169 S C 1.027 175.561 174.600 -0.111 0.000 1.449 169 S CA 0.668 58.742 58.200 -0.210 0.000 0.965 169 S CB -0.185 62.659 63.200 -0.594 0.000 1.459 169 S HN 1.052 nan 8.310 nan 0.000 0.476 170 S N 0.404 116.145 115.700 0.067 0.000 2.536 170 S HA -0.380 4.090 4.470 -0.001 0.000 0.336 170 S C 0.748 175.281 174.600 -0.112 0.000 1.415 170 S CA 2.065 60.254 58.200 -0.018 0.000 1.209 170 S CB -1.592 61.595 63.200 -0.022 0.000 0.829 170 S HN 0.780 nan 8.310 nan 0.000 0.605 171 Y N -0.749 119.500 120.300 -0.085 0.000 2.984 171 Y HA 0.478 5.027 4.550 -0.001 0.000 0.193 171 Y C 1.972 177.764 175.900 -0.179 0.000 0.897 171 Y CA 0.078 58.100 58.100 -0.129 0.000 1.183 171 Y CB -0.689 37.763 38.460 -0.012 0.000 1.064 171 Y HN 0.217 nan 8.280 nan 0.000 0.462 172 W N 0.435 121.846 121.300 0.184 0.000 3.278 172 W HA 0.360 5.019 4.660 -0.001 0.000 0.308 172 W C 1.209 177.772 176.519 0.073 0.000 1.253 172 W CA 0.663 58.078 57.345 0.117 0.000 1.759 172 W CB -0.154 29.388 29.460 0.137 0.000 1.093 172 W HN 0.640 nan 8.180 nan 0.000 0.648 173 G N 1.384 110.324 108.800 0.233 0.000 2.594 173 G HA2 -0.471 3.488 3.960 -0.001 0.000 0.297 173 G HA3 -0.471 3.488 3.960 -0.001 0.000 0.297 173 G C 1.185 176.161 174.900 0.126 0.000 1.273 173 G CA 1.179 46.358 45.100 0.132 0.000 0.974 173 G HN 0.455 nan 8.290 nan 0.000 0.552 174 S N -1.121 114.641 115.700 0.103 0.000 2.547 174 S HA 0.027 4.497 4.470 -0.001 0.000 0.235 174 S C 2.081 176.748 174.600 0.112 0.000 0.980 174 S CA 2.081 60.336 58.200 0.093 0.000 0.941 174 S CB -0.357 62.882 63.200 0.065 0.000 0.763 174 S HN 0.964 nan 8.310 nan 0.000 0.532 175 T N 1.752 116.404 114.554 0.164 0.000 2.821 175 T HA 0.080 4.430 4.350 -0.001 0.000 0.267 175 T C 0.692 175.472 174.700 0.134 0.000 1.046 175 T CA 0.804 62.994 62.100 0.150 0.000 1.139 175 T CB -0.231 68.817 68.868 0.300 0.000 0.871 175 T HN 0.280 nan 8.240 nan 0.000 0.454 176 V N 2.769 122.779 119.914 0.160 0.000 2.546 176 V HA 0.280 4.400 4.120 -0.001 0.000 0.284 176 V C 0.136 176.348 176.094 0.196 0.000 1.050 176 V CA -0.443 61.925 62.300 0.113 0.000 0.981 176 V CB 1.304 33.161 31.823 0.057 0.000 0.990 176 V HN 0.183 nan 8.190 nan 0.000 0.474 177 K N 3.096 123.601 120.400 0.176 0.000 2.258 177 K HA 0.359 4.678 4.320 -0.001 0.000 0.236 177 K C 0.597 177.268 176.600 0.119 0.000 1.008 177 K CA -0.892 55.495 56.287 0.167 0.000 0.869 177 K CB 0.913 33.424 32.500 0.018 0.000 1.171 177 K HN 0.458 nan 8.250 nan 0.000 0.447 178 N N 0.197 118.801 118.700 -0.160 0.000 2.515 178 N HA -0.111 4.629 4.740 -0.001 0.000 0.185 178 N C 0.674 176.082 175.510 -0.171 0.000 1.109 178 N CA 0.667 53.496 53.050 -0.368 0.000 0.903 178 N CB 0.157 38.238 38.487 -0.677 0.000 0.969 178 N HN 0.503 nan 8.380 nan 0.000 0.450 179 S N -1.159 114.469 115.700 -0.121 0.000 2.650 179 S HA 0.198 4.668 4.470 -0.001 0.000 0.219 179 S C 0.458 175.066 174.600 0.013 0.000 0.960 179 S CA -0.168 57.982 58.200 -0.083 0.000 0.925 179 S CB -0.272 62.837 63.200 -0.152 0.000 0.775 179 S HN 0.158 nan 8.310 nan 0.000 0.525 180 M N 0.983 120.593 119.600 0.016 0.000 2.662 180 M HA 0.545 5.024 4.480 -0.001 0.000 0.310 180 M C -1.274 175.057 176.300 0.052 0.000 1.204 180 M CA -0.799 54.519 55.300 0.030 0.000 0.891 180 M CB 2.476 35.067 32.600 -0.015 0.000 1.732 180 M HN -0.138 nan 8.290 nan 0.000 0.467 181 V N 0.858 120.817 119.914 0.074 0.000 2.459 181 V HA 0.418 4.537 4.120 -0.001 0.000 0.295 181 V C -0.787 175.389 176.094 0.137 0.000 1.029 181 V CA -0.740 61.612 62.300 0.087 0.000 0.874 181 V CB 1.690 33.543 31.823 0.049 0.000 0.985 181 V HN 0.949 nan 8.190 nan 0.000 0.438 182 c N 3.931 122.586 118.600 0.092 0.000 2.376 182 c HA 0.952 5.521 4.570 -0.001 0.000 0.335 182 c C 0.491 174.666 174.090 0.142 0.000 1.229 182 c CA -0.491 55.908 56.329 0.117 0.000 1.867 182 c CB 0.603 43.169 42.510 0.093 0.000 2.319 182 c HN 1.045 nan 8.230 nan 0.000 0.515 183 A N 2.264 125.226 122.820 0.237 0.000 2.520 183 A HA 0.915 5.234 4.320 -0.001 0.000 0.298 183 A C 0.077 177.731 177.584 0.118 0.000 1.051 183 A CA 0.488 52.593 52.037 0.113 0.000 0.690 183 A CB 0.923 19.921 19.000 -0.004 0.000 1.281 183 A HN 2.404 nan 8.150 nan 0.000 0.402 184 G N 0.859 109.669 108.800 0.018 0.000 2.545 184 G HA2 0.427 4.386 3.960 -0.001 0.000 0.240 184 G HA3 0.427 4.386 3.960 -0.001 0.000 0.240 184 G C 1.393 176.337 174.900 0.073 0.000 1.172 184 G CA 1.420 46.531 45.100 0.018 0.000 0.949 184 G HN 2.886 nan 8.290 nan 0.000 0.574 185 G N -0.455 108.392 108.800 0.077 0.000 2.131 185 G HA2 0.001 3.960 3.960 -0.001 0.000 0.223 185 G HA3 0.001 3.960 3.960 -0.001 0.000 0.223 185 G C 0.788 175.701 174.900 0.022 0.000 0.990 185 G CA 1.425 46.566 45.100 0.068 0.000 0.671 185 G HN 2.196 nan 8.290 nan 0.000 0.521 186 D N 0.040 120.452 120.400 0.020 0.000 2.355 186 D HA 0.333 4.972 4.640 -0.001 0.000 0.218 186 D C 1.778 178.077 176.300 -0.001 0.000 1.004 186 D CA 0.824 54.832 54.000 0.012 0.000 0.880 186 D CB -0.578 40.237 40.800 0.024 0.000 0.911 186 D HN 1.640 nan 8.370 nan 0.000 0.528 187 G N 0.884 109.681 108.800 -0.006 0.000 2.132 187 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.228 187 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.228 187 G C 0.070 174.973 174.900 0.005 0.000 1.000 187 G CA -0.150 44.943 45.100 -0.012 0.000 0.693 187 G HN 0.450 nan 8.290 nan 0.000 0.515 188 R N 0.242 120.766 120.500 0.039 0.000 2.465 188 R HA 0.225 4.565 4.340 -0.001 0.000 0.273 188 R C 0.876 177.203 176.300 0.044 0.000 0.952 188 R CA 1.669 57.797 56.100 0.046 0.000 1.103 188 R CB 0.054 30.387 30.300 0.055 0.000 0.861 188 R HN 1.322 nan 8.270 nan 0.000 0.425 189 S N -0.215 115.516 115.700 0.051 0.000 2.645 189 S HA 0.457 4.926 4.470 -0.001 0.000 0.268 189 S C -0.368 174.264 174.600 0.054 0.000 1.110 189 S CA -0.771 57.462 58.200 0.055 0.000 0.823 189 S CB 0.996 64.226 63.200 0.050 0.000 1.091 189 S HN 0.747 nan 8.310 nan 0.000 0.466 190 G N -0.712 108.113 108.800 0.041 0.000 2.562 190 G HA2 0.617 4.576 3.960 -0.001 0.000 0.275 190 G HA3 0.617 4.576 3.960 -0.001 0.000 0.275 190 G C -0.295 174.624 174.900 0.032 0.000 1.196 190 G CA -0.252 44.864 45.100 0.027 0.000 0.908 190 G HN 1.195 nan 8.290 nan 0.000 0.524 191 c N -1.334 117.294 118.600 0.046 0.000 3.336 191 c HA 0.548 5.118 4.570 -0.001 0.000 0.339 191 c C -0.599 173.539 174.090 0.081 0.000 1.468 191 c CA -0.701 55.666 56.329 0.063 0.000 1.287 191 c CB 1.167 43.715 42.510 0.063 0.000 1.682 191 c HN 0.804 nan 8.230 nan 0.000 0.451 192 Q N 0.746 120.600 119.800 0.091 0.000 2.283 192 Q HA 0.412 4.752 4.340 -0.001 0.000 0.301 192 Q C 0.998 177.080 176.000 0.137 0.000 1.063 192 Q CA 2.137 58.002 55.803 0.104 0.000 0.952 192 Q CB 0.233 29.029 28.738 0.096 0.000 1.166 192 Q HN 1.452 nan 8.270 nan 0.000 0.381 193 G N 2.437 111.332 108.800 0.158 0.000 2.213 193 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.226 193 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.226 193 G C 0.535 175.629 174.900 0.324 0.000 0.992 193 G CA 0.159 45.418 45.100 0.265 0.000 0.632 193 G HN 0.625 nan 8.290 nan 0.000 0.511 194 D N 0.901 121.418 120.400 0.195 0.000 2.271 194 D HA 0.183 4.823 4.640 -0.001 0.000 0.206 194 D C 1.488 177.862 176.300 0.123 0.000 0.967 194 D CA 0.795 54.894 54.000 0.165 0.000 0.867 194 D CB -0.016 40.839 40.800 0.092 0.000 0.960 194 D HN 0.348 nan 8.370 nan 0.000 0.509 195 S N -0.476 115.275 115.700 0.086 0.000 2.599 195 S HA 0.228 4.698 4.470 -0.001 0.000 0.303 195 S C 1.552 176.185 174.600 0.055 0.000 1.267 195 S CA 0.991 59.221 58.200 0.049 0.000 1.055 195 S CB 0.733 63.966 63.200 0.055 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.268 111.087 108.800 0.031 0.000 2.358 196 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.224 196 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.224 196 G C 0.492 175.427 174.900 0.058 0.000 1.073 196 G CA 0.114 45.233 45.100 0.031 0.000 0.635 196 G HN 1.161 nan 8.290 nan 0.000 0.509 197 G N 1.602 110.452 108.800 0.084 0.000 2.611 197 G HA2 0.561 4.521 3.960 -0.001 0.000 0.273 197 G HA3 0.561 4.521 3.960 -0.001 0.000 0.273 197 G C -1.926 172.988 174.900 0.023 0.000 1.305 197 G CA 0.024 45.169 45.100 0.075 0.000 1.010 197 G HN 0.495 nan 8.290 nan 0.000 0.509 198 P HA 0.298 nan 4.420 nan 0.000 0.284 198 P C -1.083 175.990 177.300 -0.378 0.000 1.258 198 P CA -0.581 62.348 63.100 -0.285 0.000 0.824 198 P CB 1.933 33.279 31.700 -0.590 0.000 1.038 199 L N 3.810 124.781 121.223 -0.420 0.000 2.295 199 L HA 0.352 4.691 4.340 -0.001 0.000 0.281 199 L C -0.255 176.397 176.870 -0.363 0.000 1.018 199 L CA -0.409 54.119 54.840 -0.520 0.000 0.841 199 L CB -0.072 41.406 42.059 -0.969 0.000 1.218 199 L HN 0.342 nan 8.230 nan 0.000 0.424 200 H N 4.304 123.306 119.070 -0.112 0.000 2.562 200 H HA 0.386 4.942 4.556 -0.001 0.000 0.314 200 H C -0.783 174.710 175.328 0.276 0.000 1.079 200 H CA -0.543 55.578 56.048 0.122 0.000 1.349 200 H CB 1.108 30.932 29.762 0.103 0.000 1.432 200 H HN 0.566 nan 8.280 nan 0.000 0.479 201 c N 4.107 122.933 118.600 0.377 0.000 2.455 201 c HA 0.187 4.756 4.570 -0.001 0.000 0.320 201 c C 0.312 174.413 174.090 0.018 0.000 1.226 201 c CA -0.931 55.479 56.329 0.134 0.000 1.569 201 c CB 1.267 43.618 42.510 -0.264 0.000 2.200 201 c HN 0.642 nan 8.230 nan 0.000 0.491 202 L N 4.343 125.441 121.223 -0.208 0.000 2.325 202 L HA 0.605 4.945 4.340 -0.001 0.000 0.284 202 L C -0.531 176.202 176.870 -0.229 0.000 1.089 202 L CA 0.680 55.221 54.840 -0.497 0.000 0.836 202 L CB 0.312 41.995 42.059 -0.627 0.000 1.184 202 L HN 0.560 nan 8.230 nan 0.000 0.444 203 V N 5.473 125.299 119.914 -0.146 0.000 2.569 203 V HA 0.397 4.516 4.120 -0.001 0.000 0.301 203 V C -0.098 175.974 176.094 -0.037 0.000 1.044 203 V CA -0.980 61.283 62.300 -0.061 0.000 0.874 203 V CB 1.545 33.379 31.823 0.018 0.000 1.002 203 V HN 0.794 nan 8.190 nan 0.000 0.424 204 N N 3.854 122.533 118.700 -0.035 0.000 2.727 204 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 204 N C 1.210 176.703 175.510 -0.028 0.000 1.048 204 N CA 1.637 54.674 53.050 -0.022 0.000 0.714 204 N CB -0.996 37.490 38.487 -0.002 0.000 0.959 204 N HN 1.620 nan 8.380 nan 0.000 0.544 205 G N -0.931 107.836 108.800 -0.055 0.000 2.225 205 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.254 205 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.254 205 G C -0.188 174.678 174.900 -0.057 0.000 0.988 205 G CA 0.737 45.804 45.100 -0.053 0.000 0.625 205 G HN 0.696 nan 8.290 nan 0.000 0.527 206 Q N -0.354 119.413 119.800 -0.054 0.000 2.353 206 Q HA 0.614 4.953 4.340 -0.001 0.000 0.268 206 Q C -0.898 175.097 176.000 -0.008 0.000 1.045 206 Q CA -1.023 54.785 55.803 0.009 0.000 0.811 206 Q CB 1.197 29.964 28.738 0.048 0.000 1.305 206 Q HN 0.236 nan 8.270 nan 0.000 0.447 207 Y N 1.064 121.446 120.300 0.136 0.000 2.425 207 Y HA 0.419 4.969 4.550 -0.001 0.000 0.331 207 Y C 0.321 176.363 175.900 0.235 0.000 1.157 207 Y CA 0.465 58.699 58.100 0.223 0.000 1.372 207 Y CB 1.355 39.993 38.460 0.298 0.000 1.253 207 Y HN 0.652 nan 8.280 nan 0.000 0.536 208 A N 2.296 125.360 122.820 0.406 0.000 2.454 208 A HA 0.697 5.016 4.320 -0.001 0.000 0.302 208 A C -1.446 176.347 177.584 0.349 0.000 1.079 208 A CA -0.822 51.409 52.037 0.323 0.000 0.731 208 A CB 1.051 20.187 19.000 0.227 0.000 1.299 208 A HN 0.452 nan 8.150 nan 0.000 0.413 209 V N 3.483 123.501 119.914 0.175 0.000 2.356 209 V HA 0.137 4.257 4.120 -0.001 0.000 0.258 209 V C 0.869 176.958 176.094 -0.007 0.000 1.065 209 V CA 0.119 62.453 62.300 0.057 0.000 0.935 209 V CB -0.542 31.279 31.823 -0.002 0.000 1.061 209 V HN 1.001 nan 8.190 nan 0.000 0.484 210 H N 3.107 122.138 119.070 -0.064 0.000 2.562 210 H HA 0.246 4.802 4.556 -0.001 0.000 0.267 210 H C 1.100 176.373 175.328 -0.091 0.000 0.959 210 H CA 0.715 56.724 56.048 -0.064 0.000 1.204 210 H CB 1.321 31.036 29.762 -0.078 0.000 1.430 210 H HN 0.683 nan 8.280 nan 0.000 0.545 211 G N 0.394 109.156 108.800 -0.063 0.000 2.612 211 G HA2 0.440 4.399 3.960 -0.001 0.000 0.298 211 G HA3 0.440 4.399 3.960 -0.001 0.000 0.298 211 G C -1.348 173.574 174.900 0.036 0.000 1.336 211 G CA -0.361 44.713 45.100 -0.044 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.439 121.432 119.914 0.132 0.000 2.334 212 V HA 0.319 4.438 4.120 -0.001 0.000 0.281 212 V C 0.494 176.694 176.094 0.176 0.000 1.016 212 V CA -0.624 61.739 62.300 0.104 0.000 0.832 212 V CB 1.206 33.028 31.823 -0.001 0.000 0.999 212 V HN 0.823 nan 8.190 nan 0.000 0.439 213 T N 3.600 118.282 114.554 0.214 0.000 2.866 213 T HA 0.038 4.388 4.350 -0.001 0.000 0.293 213 T C 1.043 175.659 174.700 -0.140 0.000 1.005 213 T CA 0.911 62.971 62.100 -0.067 0.000 1.162 213 T CB 0.906 69.762 68.868 -0.020 0.000 0.968 213 T HN 0.825 nan 8.240 nan 0.000 0.530 214 S N 2.277 117.810 115.700 -0.278 0.000 3.039 214 S HA 0.453 4.923 4.470 -0.001 0.000 0.251 214 S C -0.186 174.455 174.600 0.068 0.000 1.064 214 S CA -0.412 57.744 58.200 -0.072 0.000 0.822 214 S CB 0.239 63.426 63.200 -0.021 0.000 0.802 214 S HN 0.688 nan 8.310 nan 0.000 0.519 215 F N 0.130 119.939 119.950 -0.236 0.000 2.713 215 F HA 0.728 5.254 4.527 -0.001 0.000 0.311 215 F C -0.205 175.517 175.800 -0.130 0.000 1.141 215 F CA -0.614 57.300 58.000 -0.144 0.000 0.939 215 F CB 1.138 40.054 39.000 -0.141 0.000 1.325 215 F HN 0.028 nan 8.300 nan 0.000 0.453 216 V N -0.548 119.541 119.914 0.291 0.000 5.598 216 V HA 0.590 4.709 4.120 -0.001 0.000 0.109 216 V C 0.854 177.295 176.094 0.579 0.000 0.868 216 V CA -0.355 62.151 62.300 0.343 0.000 1.370 216 V CB 0.485 32.422 31.823 0.190 0.000 2.450 216 V HN 0.848 nan 8.190 nan 0.000 0.366 217 R N -0.502 120.097 120.500 0.165 0.000 2.307 217 R HA 0.462 4.802 4.340 -0.001 0.000 0.200 217 R C 2.016 178.350 176.300 0.058 0.000 0.893 217 R CA 0.544 56.705 56.100 0.101 0.000 1.042 217 R CB 0.425 30.771 30.300 0.077 0.000 1.059 217 R HN 0.612 nan 8.270 nan 0.000 0.530 218 L N 0.146 121.387 121.223 0.030 0.000 2.093 218 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 218 L C 0.606 177.485 176.870 0.015 0.000 1.085 218 L CA 1.332 56.173 54.840 0.002 0.000 0.755 218 L CB 0.151 42.187 42.059 -0.039 0.000 0.904 218 L HN 0.256 nan 8.230 nan 0.000 0.435 219 G N -3.560 105.260 108.800 0.033 0.000 2.313 219 G HA2 0.013 3.972 3.960 -0.001 0.000 0.296 219 G HA3 0.013 3.972 3.960 -0.001 0.000 0.296 219 G C -0.708 174.228 174.900 0.059 0.000 1.356 219 G CA -0.142 44.982 45.100 0.041 0.000 0.833 219 G HN -0.126 nan 8.290 nan 0.000 0.552 220 c N 0.412 119.046 118.600 0.056 0.000 2.460 220 c HA 0.535 5.105 4.570 -0.001 0.000 0.322 220 c C 0.504 174.625 174.090 0.051 0.000 1.333 220 c CA 0.246 56.614 56.329 0.064 0.000 1.631 220 c CB -2.520 40.025 42.510 0.058 0.000 1.672 220 c HN 0.912 nan 8.230 nan 0.000 0.596 221 V N -0.538 119.366 119.914 -0.016 0.000 2.402 221 V HA -0.015 4.104 4.120 -0.001 0.000 0.262 221 V C -0.039 175.999 176.094 -0.094 0.000 1.828 221 V CA -0.586 61.677 62.300 -0.062 0.000 0.730 221 V CB -0.337 31.433 31.823 -0.089 0.000 1.288 221 V HN 0.318 nan 8.190 nan 0.000 0.484 222 T N 6.928 121.419 114.554 -0.105 0.000 2.908 222 T HA 0.312 4.661 4.350 -0.001 0.000 0.301 222 T C 0.889 175.445 174.700 -0.240 0.000 1.019 222 T CA 0.286 62.306 62.100 -0.134 0.000 1.152 222 T CB 0.160 68.960 68.868 -0.114 0.000 0.966 222 T HN 0.848 nan 8.240 nan 0.000 0.540 223 R N 0.377 120.692 120.500 -0.308 0.000 3.951 223 R HA -0.115 4.224 4.340 -0.001 0.000 0.352 223 R C -0.577 175.436 176.300 -0.478 0.000 1.178 223 R CA 0.722 56.450 56.100 -0.619 0.000 0.949 223 R CB -1.561 28.213 30.300 -0.876 0.000 1.452 223 R HN 0.549 nan 8.270 nan 0.000 0.540 224 K N 0.523 120.748 120.400 -0.291 0.000 2.762 224 K HA 0.293 4.613 4.320 -0.001 0.000 0.180 224 K C -2.338 174.341 176.600 0.132 0.000 1.067 224 K CA -1.733 54.329 56.287 -0.374 0.000 0.973 224 K CB 2.040 34.213 32.500 -0.545 0.000 1.290 224 K HN 0.019 nan 8.250 nan 0.000 0.604 225 P HA -0.021 nan 4.420 nan 0.000 0.268 225 P C -0.142 177.351 177.300 0.323 0.000 1.208 225 P CA 0.057 63.342 63.100 0.308 0.000 0.777 225 P CB 0.386 32.269 31.700 0.304 0.000 0.875 226 T N 1.037 115.663 114.554 0.119 0.000 2.940 226 T HA 0.185 4.534 4.350 -0.001 0.000 0.309 226 T C 0.330 174.782 174.700 -0.413 0.000 1.056 226 T CA -0.027 61.980 62.100 -0.155 0.000 1.137 226 T CB 0.039 68.780 68.868 -0.211 0.000 0.976 226 T HN 0.122 nan 8.240 nan 0.000 0.547 227 V N 3.953 123.346 119.914 -0.868 0.000 2.513 227 V HA 0.612 4.732 4.120 -0.001 0.000 0.299 227 V C -0.690 174.782 176.094 -1.036 0.000 1.035 227 V CA -0.793 60.910 62.300 -0.996 0.000 0.889 227 V CB 1.091 31.816 31.823 -1.831 0.000 0.988 227 V HN 0.724 nan 8.190 nan 0.000 0.440 228 F N 0.478 120.219 119.950 -0.347 0.000 2.563 228 F HA 0.520 5.046 4.527 -0.001 0.000 0.316 228 F C 0.722 176.431 175.800 -0.152 0.000 1.076 228 F CA -0.829 57.047 58.000 -0.207 0.000 0.921 228 F CB 1.702 40.622 39.000 -0.133 0.000 1.209 228 F HN 0.308 nan 8.300 nan 0.000 0.462 229 T N 1.757 116.339 114.554 0.047 0.000 2.888 229 T HA 0.112 4.462 4.350 -0.001 0.000 0.301 229 T C 0.251 174.997 174.700 0.076 0.000 1.001 229 T CA -0.289 61.814 62.100 0.005 0.000 1.147 229 T CB 0.148 68.930 68.868 -0.143 0.000 0.931 229 T HN 0.466 nan 8.240 nan 0.000 0.541 230 R N 3.693 124.269 120.500 0.127 0.000 2.291 230 R HA 0.197 4.536 4.340 -0.001 0.000 0.333 230 R C 1.052 177.469 176.300 0.194 0.000 1.082 230 R CA -0.268 55.911 56.100 0.131 0.000 0.948 230 R CB -0.118 30.239 30.300 0.095 0.000 1.009 230 R HN 0.526 nan 8.270 nan 0.000 0.460 231 V N 3.037 123.019 119.914 0.114 0.000 2.324 231 V HA -0.297 3.822 4.120 -0.001 0.000 0.250 231 V C 2.176 178.354 176.094 0.140 0.000 1.060 231 V CA 2.372 64.746 62.300 0.123 0.000 1.042 231 V CB -0.429 31.405 31.823 0.019 0.000 0.650 231 V HN 0.947 nan 8.190 nan 0.000 0.450 232 S N 0.634 116.357 115.700 0.039 0.000 2.507 232 S HA -0.021 4.448 4.470 -0.001 0.000 0.235 232 S C 1.810 176.413 174.600 0.004 0.000 0.988 232 S CA 1.059 59.260 58.200 0.002 0.000 0.944 232 S CB -0.288 62.889 63.200 -0.038 0.000 0.762 232 S HN 0.580 nan 8.310 nan 0.000 0.526 233 A N -0.138 122.684 122.820 0.003 0.000 2.123 233 A HA 0.314 4.633 4.320 -0.001 0.000 0.214 233 A C 1.101 178.474 177.584 -0.351 0.000 1.152 233 A CA 0.308 52.224 52.037 -0.201 0.000 0.728 233 A CB -0.447 18.355 19.000 -0.329 0.000 0.814 233 A HN 0.661 nan 8.150 nan 0.000 0.464 234 Y N -0.955 119.380 120.300 0.058 0.000 2.660 234 Y HA 0.261 4.810 4.550 -0.001 0.000 0.254 234 Y C 1.519 177.534 175.900 0.192 0.000 1.176 234 Y CA -0.843 57.352 58.100 0.158 0.000 1.195 234 Y CB 0.321 38.882 38.460 0.168 0.000 1.190 234 Y HN 0.130 nan 8.280 nan 0.000 0.535 235 I N -0.676 120.001 120.570 0.179 0.000 2.208 235 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 235 I C 2.082 178.257 176.117 0.097 0.000 1.097 235 I CA 1.353 62.721 61.300 0.113 0.000 1.363 235 I CB -1.147 36.879 38.000 0.045 0.000 1.051 235 I HN 0.143 nan 8.210 nan 0.000 0.413 236 S N -0.162 115.598 115.700 0.099 0.000 2.368 236 S HA -0.230 4.240 4.470 -0.001 0.000 0.225 236 S C 1.689 176.355 174.600 0.111 0.000 1.030 236 S CA 1.282 59.527 58.200 0.075 0.000 0.999 236 S CB -0.505 62.735 63.200 0.067 0.000 0.844 236 S HN 0.592 nan 8.310 nan 0.000 0.459 237 W N 2.332 123.666 121.300 0.058 0.000 2.335 237 W HA -0.133 4.526 4.660 -0.001 0.000 0.311 237 W C 1.713 178.244 176.519 0.021 0.000 1.213 237 W CA 1.234 58.630 57.345 0.086 0.000 1.274 237 W CB -0.568 29.059 29.460 0.279 0.000 1.148 237 W HN 0.203 nan 8.180 nan 0.000 0.498 238 I N 0.742 121.331 120.570 0.032 0.000 2.163 238 I HA -0.389 3.780 4.170 -0.001 0.000 0.243 238 I C 2.136 178.027 176.117 -0.377 0.000 1.085 238 I CA 2.166 63.304 61.300 -0.270 0.000 1.347 238 I CB -0.939 37.045 38.000 -0.026 0.000 1.044 238 I HN 0.112 nan 8.210 nan 0.000 0.408 239 N N 0.732 119.306 118.700 -0.210 0.000 2.104 239 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 239 N C 1.578 176.933 175.510 -0.259 0.000 1.024 239 N CA 1.178 54.102 53.050 -0.210 0.000 0.853 239 N CB -0.166 38.255 38.487 -0.110 0.000 1.008 239 N HN 0.338 nan 8.380 nan 0.000 0.424 240 N N 0.693 119.239 118.700 -0.257 0.000 2.120 240 N HA -0.088 4.652 4.740 -0.001 0.000 0.188 240 N C 1.817 177.112 175.510 -0.359 0.000 1.024 240 N CA 0.682 53.581 53.050 -0.251 0.000 0.852 240 N CB -0.546 37.827 38.487 -0.191 0.000 1.003 240 N HN 0.061 nan 8.380 nan 0.000 0.424 241 V N 1.688 121.246 119.914 -0.593 0.000 2.295 241 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 241 V C 2.238 177.979 176.094 -0.589 0.000 1.049 241 V CA 1.230 63.146 62.300 -0.640 0.000 1.024 241 V CB -0.420 30.807 31.823 -0.993 0.000 0.648 241 V HN 0.218 nan 8.190 nan 0.000 0.447 242 I N 0.506 120.630 120.570 -0.745 0.000 2.286 242 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 242 I C 2.581 178.545 176.117 -0.256 0.000 1.115 242 I CA 1.440 62.305 61.300 -0.725 0.000 1.392 242 I CB -0.534 37.003 38.000 -0.772 0.000 1.065 242 I HN 0.286 nan 8.210 nan 0.000 0.418 243 A N 0.399 123.092 122.820 -0.211 0.000 1.968 243 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 243 A C 2.337 179.884 177.584 -0.062 0.000 1.169 243 A CA 1.798 53.772 52.037 -0.105 0.000 0.638 243 A CB -0.494 18.443 19.000 -0.104 0.000 0.812 243 A HN 0.506 nan 8.150 nan 0.000 0.446 244 S N -1.123 114.527 115.700 -0.082 0.000 2.556 244 S HA 0.191 4.660 4.470 -0.001 0.000 0.216 244 S C 0.500 175.109 174.600 0.015 0.000 0.970 244 S CA -0.554 57.623 58.200 -0.038 0.000 0.912 244 S CB -0.073 63.089 63.200 -0.064 0.000 0.790 244 S HN 0.469 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.743 118.700 0.072 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.169 53.050 0.198 0.000 0.885 245 N CB 0.000 38.713 38.487 0.377 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667