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 1x09_1_A DATA FIRST_RESID 9 DATA SEQUENCE LSEKLPAHGC RHVAIIMAGN GRWAKKQGKI RAFGHKAGAK SVRRAVSFAA DATA SEQUENCE NNGIEALTLY AFSSENWNRP AQEVSALMEL FVWALDSEVK SLHRHNVRLR DATA SEQUENCE IIGDTSRFNS RLQERIRKSE ALTAGNTGLT LNIAANYGGR WDIVQGVRQL DATA SEQUENCE AEKVQQGNLQ PDQIDEEMLN QHVCMHELAP VDLVIRTGGE HRISNFLLWQ DATA SEQUENCE IAYAELYFTD VLWPDFDEQD FEGALNAFAN R 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.858 176.870 -0.021 0.000 1.165 9 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 9 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 10 S N 1.567 117.253 115.700 -0.024 0.000 2.626 10 S HA 0.476 4.945 4.470 -0.002 0.000 0.275 10 S C -0.915 173.666 174.600 -0.031 0.000 1.175 10 S CA -0.518 57.667 58.200 -0.026 0.000 0.982 10 S CB 1.846 65.032 63.200 -0.024 0.000 1.093 10 S HN 0.759 nan 8.310 nan 0.000 0.472 11 E N 1.998 122.178 120.200 -0.032 0.000 2.312 11 E HA 0.363 4.711 4.350 -0.002 0.000 0.259 11 E C -0.637 175.934 176.600 -0.047 0.000 1.122 11 E CA -0.657 55.719 56.400 -0.040 0.000 0.922 11 E CB 0.533 30.211 29.700 -0.036 0.000 1.109 11 E HN 0.324 nan 8.360 nan 0.000 0.442 12 K N 0.858 121.221 120.400 -0.063 0.000 2.234 12 K HA 0.359 4.677 4.320 -0.002 0.000 0.282 12 K C -0.441 176.120 176.600 -0.065 0.000 1.039 12 K CA 0.026 56.267 56.287 -0.077 0.000 0.928 12 K CB 0.379 32.807 32.500 -0.119 0.000 1.039 12 K HN 0.221 nan 8.250 nan 0.000 0.470 13 L N 5.443 126.636 121.223 -0.050 0.000 2.345 13 L HA 0.380 4.718 4.340 -0.002 0.000 0.274 13 L C -2.139 174.720 176.870 -0.018 0.000 0.999 13 L CA -2.209 52.613 54.840 -0.030 0.000 0.849 13 L CB 1.410 43.458 42.059 -0.019 0.000 1.220 13 L HN 0.404 nan 8.230 nan 0.000 0.422 14 P HA 0.066 nan 4.420 nan 0.000 0.264 14 P C -0.049 177.299 177.300 0.081 0.000 1.193 14 P CA -0.310 62.793 63.100 0.006 0.000 0.763 14 P CB 0.662 32.351 31.700 -0.018 0.000 0.810 15 A N 3.678 126.571 122.820 0.122 0.000 2.589 15 A HA -0.160 4.159 4.320 -0.002 0.000 0.259 15 A C 0.981 178.779 177.584 0.357 0.000 1.000 15 A CA 0.611 52.772 52.037 0.207 0.000 0.847 15 A CB -1.140 17.998 19.000 0.231 0.000 0.885 15 A HN 0.835 nan 8.150 nan 0.000 0.508 16 H N 1.296 120.460 119.070 0.156 0.000 2.713 16 H HA -0.238 4.317 4.556 -0.002 0.000 0.311 16 H C 1.332 176.807 175.328 0.244 0.000 1.175 16 H CA 1.839 57.980 56.048 0.156 0.000 1.143 16 H CB -1.114 28.704 29.762 0.093 0.000 1.434 16 H HN 2.405 nan 8.280 nan 0.000 0.418 17 G N -0.667 108.277 108.800 0.240 0.000 2.143 17 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.249 17 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.249 17 G C 0.789 175.836 174.900 0.245 0.000 0.981 17 G CA 0.351 45.587 45.100 0.226 0.000 0.665 17 G HN 0.815 nan 8.290 nan 0.000 0.528 18 C N 0.805 120.224 119.300 0.198 0.000 2.657 18 C HA 0.549 5.008 4.460 -0.002 0.000 0.404 18 C C 1.931 176.891 174.990 -0.049 0.000 1.369 18 C CA 0.490 59.430 59.018 -0.131 0.000 1.665 18 C CB -0.487 27.002 27.740 -0.418 0.000 2.453 18 C HN 0.599 nan 8.230 nan 0.000 0.599 19 R N 1.500 121.991 120.500 -0.014 0.000 2.191 19 R HA 0.180 4.519 4.340 -0.002 0.000 0.196 19 R C 0.430 176.777 176.300 0.077 0.000 0.991 19 R CA 0.230 56.349 56.100 0.033 0.000 1.075 19 R CB 0.175 30.513 30.300 0.062 0.000 1.040 19 R HN 0.851 nan 8.270 nan 0.000 0.526 20 H N 0.460 119.500 119.070 -0.050 0.000 2.840 20 H HA 0.405 4.960 4.556 -0.002 0.000 0.340 20 H C -1.553 173.747 175.328 -0.046 0.000 1.004 20 H CA -0.845 55.186 56.048 -0.029 0.000 1.288 20 H CB 1.490 31.239 29.762 -0.022 0.000 1.607 20 H HN -0.189 nan 8.280 nan 0.000 0.522 21 V N 3.796 123.871 119.914 0.268 0.000 2.513 21 V HA 0.684 4.803 4.120 -0.002 0.000 0.299 21 V C -0.197 175.984 176.094 0.146 0.000 1.035 21 V CA -0.473 61.903 62.300 0.128 0.000 0.889 21 V CB 1.346 33.302 31.823 0.221 0.000 0.988 21 V HN 0.874 nan 8.190 nan 0.000 0.440 22 A N 5.745 128.575 122.820 0.016 0.000 2.355 22 A HA 0.922 5.241 4.320 -0.002 0.000 0.317 22 A C -0.974 176.661 177.584 0.084 0.000 1.094 22 A CA -0.546 51.540 52.037 0.081 0.000 0.764 22 A CB 1.079 20.036 19.000 -0.071 0.000 1.230 22 A HN 0.734 nan 8.150 nan 0.000 0.448 23 I N 2.520 123.111 120.570 0.036 0.000 2.498 23 I HA 0.338 4.507 4.170 -0.002 0.000 0.290 23 I C -0.792 175.085 176.117 -0.400 0.000 1.032 23 I CA -0.388 60.775 61.300 -0.229 0.000 1.073 23 I CB 1.995 39.726 38.000 -0.448 0.000 1.251 23 I HN 0.511 nan 8.210 nan 0.000 0.426 24 I N 6.531 126.855 120.570 -0.410 0.000 2.291 24 I HA 0.232 4.401 4.170 -0.002 0.000 0.292 24 I C 0.236 176.035 176.117 -0.531 0.000 1.064 24 I CA -0.163 60.845 61.300 -0.486 0.000 1.269 24 I CB 0.646 38.491 38.000 -0.259 0.000 1.418 24 I HN 0.462 nan 8.210 nan 0.000 0.485 25 M N 6.735 125.876 119.600 -0.764 0.000 3.436 25 M HA 0.349 4.828 4.480 -0.002 0.000 0.240 25 M C 0.257 176.229 176.300 -0.548 0.000 1.469 25 M CA -0.006 54.611 55.300 -1.139 0.000 1.622 25 M CB -0.164 31.342 32.600 -1.823 0.000 1.098 25 M HN 0.625 nan 8.290 nan 0.000 0.568 26 A N 0.529 123.199 122.820 -0.249 0.000 2.299 26 A HA 0.890 5.209 4.320 -0.002 0.000 0.332 26 A C 1.011 178.616 177.584 0.035 0.000 1.131 26 A CA 0.169 52.147 52.037 -0.098 0.000 0.844 26 A CB 1.019 19.973 19.000 -0.076 0.000 1.251 26 A HN 0.907 nan 8.150 nan 0.000 0.486 27 G N 0.038 108.858 108.800 0.034 0.000 2.179 27 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.220 27 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.220 27 G C 0.613 175.562 174.900 0.082 0.000 0.990 27 G CA 0.499 45.649 45.100 0.082 0.000 0.646 27 G HN 0.663 nan 8.290 nan 0.000 0.517 28 N N 0.915 119.609 118.700 -0.010 0.000 2.142 28 N HA -0.101 4.637 4.740 -0.002 0.000 0.186 28 N C 2.381 177.845 175.510 -0.078 0.000 1.023 28 N CA 1.716 54.682 53.050 -0.140 0.000 0.852 28 N CB -0.444 37.754 38.487 -0.481 0.000 0.998 28 N HN 0.521 nan 8.380 nan 0.000 0.424 29 G N 1.539 110.288 108.800 -0.085 0.000 2.404 29 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.215 29 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.215 29 G C 1.650 176.602 174.900 0.087 0.000 1.174 29 G CA 0.501 45.606 45.100 0.010 0.000 0.780 29 G HN 0.268 nan 8.290 nan 0.000 0.537 30 R N -0.870 119.685 120.500 0.092 0.000 2.091 30 R HA -0.147 4.192 4.340 -0.002 0.000 0.238 30 R C 2.241 178.638 176.300 0.160 0.000 1.136 30 R CA 1.602 57.763 56.100 0.101 0.000 0.959 30 R CB -0.478 29.875 30.300 0.088 0.000 0.856 30 R HN 0.512 nan 8.270 nan 0.000 0.437 31 W N 0.598 121.898 121.300 -0.001 0.000 2.358 31 W HA -0.171 4.488 4.660 -0.003 0.000 0.303 31 W C 1.964 178.511 176.519 0.045 0.000 1.208 31 W CA 2.078 59.432 57.345 0.014 0.000 1.274 31 W CB -0.244 29.214 29.460 -0.003 0.000 1.138 31 W HN 0.219 nan 8.180 nan 0.000 0.515 32 A N 0.239 123.276 122.820 0.362 0.000 1.872 32 A HA -0.164 4.155 4.320 -0.002 0.000 0.214 32 A C 2.033 179.638 177.584 0.034 0.000 1.187 32 A CA 1.749 53.927 52.037 0.234 0.000 0.614 32 A CB -0.954 18.256 19.000 0.349 0.000 0.826 32 A HN 0.321 nan 8.150 nan 0.000 0.442 33 K N 0.018 120.446 120.400 0.048 0.000 2.103 33 K HA -0.156 4.162 4.320 -0.002 0.000 0.207 33 K C 1.865 178.439 176.600 -0.044 0.000 1.048 33 K CA 1.559 57.847 56.287 0.002 0.000 0.930 33 K CB -0.161 32.350 32.500 0.018 0.000 0.716 33 K HN 0.363 nan 8.250 nan 0.000 0.444 34 K N 0.235 120.598 120.400 -0.061 0.000 2.360 34 K HA -0.158 4.161 4.320 -0.002 0.000 0.201 34 K C 1.302 177.812 176.600 -0.150 0.000 1.046 34 K CA 1.230 57.459 56.287 -0.097 0.000 0.940 34 K CB 0.090 32.527 32.500 -0.105 0.000 0.748 34 K HN 0.374 nan 8.250 nan 0.000 0.465 35 Q N -0.882 118.798 119.800 -0.199 0.000 2.198 35 Q HA 0.133 4.471 4.340 -0.002 0.000 0.209 35 Q C 0.503 176.397 176.000 -0.177 0.000 0.848 35 Q CA 0.186 55.855 55.803 -0.224 0.000 0.974 35 Q CB 1.240 29.774 28.738 -0.339 0.000 1.115 35 Q HN 0.381 nan 8.270 nan 0.000 0.494 36 G N 1.684 110.409 108.800 -0.126 0.000 2.153 36 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.252 36 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.252 36 G C -0.007 174.824 174.900 -0.116 0.000 0.994 36 G CA 0.280 45.318 45.100 -0.105 0.000 0.698 36 G HN 0.064 nan 8.290 nan 0.000 0.521 37 K N 0.218 120.548 120.400 -0.117 0.000 2.185 37 K HA 0.652 4.971 4.320 -0.002 0.000 0.240 37 K C 1.286 177.895 176.600 0.015 0.000 0.983 37 K CA -0.995 55.223 56.287 -0.114 0.000 0.873 37 K CB 1.469 33.825 32.500 -0.240 0.000 1.118 37 K HN 0.578 nan 8.250 nan 0.000 0.441 38 I N -1.423 119.172 120.570 0.041 0.000 2.938 38 I HA 0.114 4.283 4.170 -0.002 0.000 0.285 38 I C 1.231 177.446 176.117 0.164 0.000 1.182 38 I CA -0.347 61.005 61.300 0.087 0.000 1.388 38 I CB 0.531 38.575 38.000 0.073 0.000 1.390 38 I HN 0.433 nan 8.210 nan 0.000 0.600 39 R N 3.329 123.912 120.500 0.139 0.000 2.105 39 R HA -0.151 4.188 4.340 -0.002 0.000 0.239 39 R C 2.234 178.654 176.300 0.201 0.000 1.135 39 R CA 1.642 57.833 56.100 0.151 0.000 0.967 39 R CB -0.584 29.811 30.300 0.159 0.000 0.861 39 R HN 0.921 nan 8.270 nan 0.000 0.442 40 A N 0.764 123.718 122.820 0.225 0.000 1.978 40 A HA -0.203 4.115 4.320 -0.002 0.000 0.220 40 A C 1.911 179.614 177.584 0.198 0.000 1.170 40 A CA 1.116 53.286 52.037 0.223 0.000 0.636 40 A CB -0.591 18.493 19.000 0.140 0.000 0.810 40 A HN 0.401 nan 8.150 nan 0.000 0.448 41 F N 1.027 121.031 119.950 0.089 0.000 2.186 41 F HA 0.040 4.565 4.527 -0.003 0.000 0.299 41 F C 2.205 178.112 175.800 0.179 0.000 1.090 41 F CA 1.329 59.395 58.000 0.110 0.000 1.307 41 F CB -0.596 38.469 39.000 0.108 0.000 1.019 41 F HN 0.185 nan 8.300 nan 0.000 0.489 42 G N -1.197 107.705 108.800 0.169 0.000 2.402 42 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 42 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 42 G C 1.257 175.991 174.900 -0.276 0.000 1.162 42 G CA 1.026 46.152 45.100 0.042 0.000 0.777 42 G HN 0.510 nan 8.290 nan 0.000 0.539 43 H N -0.184 118.872 119.070 -0.022 0.000 2.421 43 H HA 0.046 4.600 4.556 -0.002 0.000 0.298 43 H C 2.419 177.698 175.328 -0.082 0.000 1.087 43 H CA 1.501 57.523 56.048 -0.044 0.000 1.330 43 H CB 0.189 29.938 29.762 -0.021 0.000 1.388 43 H HN 0.329 nan 8.280 nan 0.000 0.526 44 K N 0.558 120.929 120.400 -0.048 0.000 2.057 44 K HA -0.059 4.259 4.320 -0.002 0.000 0.206 44 K C 2.295 178.787 176.600 -0.179 0.000 1.050 44 K CA 0.913 57.135 56.287 -0.109 0.000 0.935 44 K CB -0.051 32.333 32.500 -0.193 0.000 0.715 44 K HN 0.262 nan 8.250 nan 0.000 0.439 45 A N 0.789 123.380 122.820 -0.381 0.000 1.969 45 A HA -0.037 4.281 4.320 -0.002 0.000 0.218 45 A C 2.304 179.636 177.584 -0.420 0.000 1.169 45 A CA 1.648 53.391 52.037 -0.489 0.000 0.635 45 A CB -1.041 17.417 19.000 -0.902 0.000 0.810 45 A HN 0.538 nan 8.150 nan 0.000 0.445 46 G N -0.398 108.205 108.800 -0.329 0.000 2.462 46 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.220 46 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.220 46 G C 1.630 176.578 174.900 0.081 0.000 1.121 46 G CA 1.275 46.311 45.100 -0.106 0.000 0.758 46 G HN 0.784 nan 8.290 nan 0.000 0.559 47 A N 0.773 123.642 122.820 0.081 0.000 2.019 47 A HA 0.000 4.319 4.320 -0.002 0.000 0.219 47 A C 2.299 179.939 177.584 0.092 0.000 1.164 47 A CA 1.793 53.924 52.037 0.156 0.000 0.644 47 A CB -0.265 18.893 19.000 0.263 0.000 0.805 47 A HN 0.407 nan 8.150 nan 0.000 0.449 48 K N -0.166 120.229 120.400 -0.007 0.000 2.097 48 K HA -0.042 4.277 4.320 -0.002 0.000 0.205 48 K C 2.217 178.764 176.600 -0.089 0.000 1.050 48 K CA 1.359 57.624 56.287 -0.037 0.000 0.938 48 K CB -0.178 32.276 32.500 -0.077 0.000 0.718 48 K HN 0.408 nan 8.250 nan 0.000 0.442 49 S N 0.978 116.540 115.700 -0.231 0.000 2.382 49 S HA -0.093 4.375 4.470 -0.002 0.000 0.228 49 S C 2.144 176.722 174.600 -0.037 0.000 1.027 49 S CA 0.910 58.869 58.200 -0.402 0.000 0.991 49 S CB -0.175 62.254 63.200 -1.285 0.000 0.823 49 S HN 0.035 nan 8.310 nan 0.000 0.469 50 V N 2.101 122.162 119.914 0.244 0.000 2.255 50 V HA -0.217 3.901 4.120 -0.002 0.000 0.247 50 V C 2.542 178.759 176.094 0.206 0.000 1.051 50 V CA 2.045 64.565 62.300 0.367 0.000 1.018 50 V CB -0.633 31.358 31.823 0.280 0.000 0.641 50 V HN 0.420 nan 8.190 nan 0.000 0.445 51 R N -0.014 120.557 120.500 0.118 0.000 2.096 51 R HA -0.215 4.123 4.340 -0.002 0.000 0.240 51 R C 2.512 178.859 176.300 0.078 0.000 1.139 51 R CA 1.993 58.135 56.100 0.069 0.000 0.952 51 R CB -0.220 30.097 30.300 0.027 0.000 0.854 51 R HN 0.452 nan 8.270 nan 0.000 0.436 52 R N -0.394 120.150 120.500 0.074 0.000 2.092 52 R HA -0.040 4.299 4.340 -0.002 0.000 0.231 52 R C 2.341 178.768 176.300 0.212 0.000 1.119 52 R CA 1.211 57.366 56.100 0.092 0.000 0.970 52 R CB -0.242 30.071 30.300 0.022 0.000 0.864 52 R HN 0.281 nan 8.270 nan 0.000 0.440 53 A N 0.662 123.661 122.820 0.299 0.000 1.898 53 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 53 A C 2.320 180.189 177.584 0.474 0.000 1.181 53 A CA 1.111 53.474 52.037 0.543 0.000 0.620 53 A CB -0.405 18.960 19.000 0.607 0.000 0.819 53 A HN 0.096 nan 8.150 nan 0.000 0.442 54 V N -0.361 119.729 119.914 0.294 0.000 2.343 54 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 54 V C 2.832 178.993 176.094 0.112 0.000 1.051 54 V CA 2.306 64.719 62.300 0.189 0.000 1.036 54 V CB -0.751 31.142 31.823 0.116 0.000 0.654 54 V HN 0.674 nan 8.190 nan 0.000 0.451 55 S N -0.565 115.182 115.700 0.078 0.000 2.359 55 S HA -0.248 4.221 4.470 -0.002 0.000 0.224 55 S C 1.946 176.560 174.600 0.024 0.000 1.035 55 S CA 2.061 60.262 58.200 0.002 0.000 1.018 55 S CB -0.484 62.712 63.200 -0.008 0.000 0.876 55 S HN 0.561 nan 8.310 nan 0.000 0.448 56 F N 2.144 122.063 119.950 -0.051 0.000 2.102 56 F HA -0.013 4.513 4.527 -0.001 0.000 0.298 56 F C 2.322 177.963 175.800 -0.264 0.000 1.105 56 F CA 1.397 59.297 58.000 -0.165 0.000 1.239 56 F CB -0.834 38.039 39.000 -0.213 0.000 0.991 56 F HN 0.292 nan 8.300 nan 0.000 0.474 57 A N 0.405 123.219 122.820 -0.010 0.000 1.858 57 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 57 A C 2.410 179.922 177.584 -0.120 0.000 1.190 57 A CA 1.939 53.934 52.037 -0.071 0.000 0.617 57 A CB -1.635 17.464 19.000 0.165 0.000 0.827 57 A HN 0.507 nan 8.150 nan 0.000 0.443 58 A N 0.310 123.093 122.820 -0.062 0.000 1.877 58 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 58 A C 1.837 179.353 177.584 -0.112 0.000 1.186 58 A CA 1.739 53.739 52.037 -0.060 0.000 0.620 58 A CB -0.959 18.028 19.000 -0.023 0.000 0.822 58 A HN 0.736 nan 8.150 nan 0.000 0.443 59 N N -0.143 118.456 118.700 -0.168 0.000 2.512 59 N HA -0.049 4.689 4.740 -0.002 0.000 0.183 59 N C 0.507 175.842 175.510 -0.292 0.000 1.073 59 N CA 0.591 53.520 53.050 -0.200 0.000 0.911 59 N CB -0.060 38.304 38.487 -0.205 0.000 0.964 59 N HN 0.492 nan 8.380 nan 0.000 0.447 60 N N -0.007 118.458 118.700 -0.392 0.000 2.234 60 N HA 0.070 4.808 4.740 -0.002 0.000 0.227 60 N C 0.503 175.875 175.510 -0.230 0.000 1.151 60 N CA 0.166 52.976 53.050 -0.400 0.000 0.865 60 N CB 1.231 39.301 38.487 -0.695 0.000 1.066 60 N HN 0.178 nan 8.380 nan 0.000 0.515 61 G N 1.709 110.413 108.800 -0.161 0.000 2.160 61 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.251 61 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.251 61 G C 0.144 175.000 174.900 -0.073 0.000 1.008 61 G CA -0.115 44.927 45.100 -0.098 0.000 0.724 61 G HN 0.337 nan 8.290 nan 0.000 0.514 62 I N 0.369 120.893 120.570 -0.078 0.000 2.529 62 I HA 0.130 4.299 4.170 -0.002 0.000 0.284 62 I C 1.630 177.732 176.117 -0.026 0.000 1.082 62 I CA -0.116 61.163 61.300 -0.034 0.000 1.406 62 I CB 0.839 38.840 38.000 0.002 0.000 1.405 62 I HN 0.249 nan 8.210 nan 0.000 0.548 63 E N 4.321 124.508 120.200 -0.023 0.000 2.072 63 E HA 0.052 4.400 4.350 -0.002 0.000 0.190 63 E C 0.230 176.780 176.600 -0.083 0.000 0.982 63 E CA 0.608 56.983 56.400 -0.043 0.000 0.803 63 E CB 0.215 29.891 29.700 -0.039 0.000 0.755 63 E HN 0.715 nan 8.360 nan 0.000 0.453 64 A N 0.781 123.528 122.820 -0.121 0.000 2.486 64 A HA 0.577 4.896 4.320 -0.002 0.000 0.300 64 A C -1.718 175.807 177.584 -0.099 0.000 1.048 64 A CA -0.649 51.235 52.037 -0.255 0.000 0.696 64 A CB 1.468 20.039 19.000 -0.715 0.000 1.278 64 A HN 0.085 nan 8.150 nan 0.000 0.405 65 L N 1.411 122.626 121.223 -0.013 0.000 2.409 65 L HA 0.793 5.131 4.340 -0.002 0.000 0.272 65 L C -0.755 176.187 176.870 0.120 0.000 0.980 65 L CA 0.292 55.216 54.840 0.140 0.000 0.826 65 L CB 2.240 44.408 42.059 0.183 0.000 1.268 65 L HN 0.597 nan 8.230 nan 0.000 0.407 66 T N 6.436 121.104 114.554 0.191 0.000 2.815 66 T HA 0.589 4.937 4.350 -0.002 0.000 0.289 66 T C -0.535 174.274 174.700 0.182 0.000 1.000 66 T CA -0.264 61.939 62.100 0.172 0.000 0.958 66 T CB 0.739 69.737 68.868 0.216 0.000 0.944 66 T HN 0.436 nan 8.240 nan 0.000 0.442 67 L N 3.371 124.657 121.223 0.106 0.000 2.296 67 L HA 0.460 4.798 4.340 -0.002 0.000 0.286 67 L C -0.439 176.414 176.870 -0.028 0.000 1.023 67 L CA -1.100 53.727 54.840 -0.022 0.000 0.812 67 L CB 1.461 43.468 42.059 -0.086 0.000 1.223 67 L HN 0.672 nan 8.230 nan 0.000 0.421 68 Y N 2.495 122.519 120.300 -0.460 0.000 2.504 68 Y HA 0.249 4.797 4.550 -0.003 0.000 0.351 68 Y C 0.823 176.452 175.900 -0.452 0.000 0.988 68 Y CA -0.624 57.125 58.100 -0.586 0.000 1.239 68 Y CB 1.331 39.050 38.460 -1.235 0.000 1.128 68 Y HN 0.828 nan 8.280 nan 0.000 0.525 69 A N 5.872 128.595 122.820 -0.161 0.000 2.035 69 A HA 0.131 4.449 4.320 -0.002 0.000 0.208 69 A C -0.700 176.728 177.584 -0.260 0.000 1.206 69 A CA 0.233 52.100 52.037 -0.283 0.000 0.773 69 A CB 0.457 19.263 19.000 -0.324 0.000 0.878 69 A HN 0.656 nan 8.150 nan 0.000 0.469 70 F N 0.265 119.978 119.950 -0.395 0.000 2.651 70 F HA 0.446 4.972 4.527 -0.001 0.000 0.329 70 F C -0.038 175.565 175.800 -0.329 0.000 1.186 70 F CA -0.632 57.113 58.000 -0.425 0.000 1.046 70 F CB 1.292 40.072 39.000 -0.368 0.000 1.296 70 F HN 0.074 nan 8.300 nan 0.000 0.497 71 S N 2.645 117.842 115.700 -0.839 0.000 2.652 71 S HA 0.311 4.780 4.470 -0.002 0.000 0.270 71 S C 1.103 175.544 174.600 -0.265 0.000 1.243 71 S CA 0.107 58.076 58.200 -0.385 0.000 0.999 71 S CB 1.454 64.416 63.200 -0.395 0.000 0.973 71 S HN 0.974 nan 8.310 nan 0.000 0.544 72 S N 0.469 116.180 115.700 0.018 0.000 2.474 72 S HA -0.028 4.440 4.470 -0.002 0.000 0.235 72 S C 0.911 175.598 174.600 0.146 0.000 0.997 72 S CA 0.883 59.150 58.200 0.112 0.000 0.949 72 S CB -0.577 62.662 63.200 0.064 0.000 0.766 72 S HN 0.783 nan 8.310 nan 0.000 0.517 73 E N 1.513 121.711 120.200 -0.003 0.000 2.452 73 E HA 0.225 4.574 4.350 -0.002 0.000 0.197 73 E C 0.964 177.500 176.600 -0.105 0.000 1.022 73 E CA 0.101 56.503 56.400 0.004 0.000 0.890 73 E CB -0.352 29.344 29.700 -0.007 0.000 0.918 73 E HN 0.717 nan 8.360 nan 0.000 0.496 74 N N -0.438 118.016 118.700 -0.409 0.000 2.515 74 N HA -0.059 4.680 4.740 -0.002 0.000 0.191 74 N C 0.323 175.637 175.510 -0.326 0.000 1.182 74 N CA 0.061 52.757 53.050 -0.590 0.000 0.879 74 N CB -0.007 37.725 38.487 -1.258 0.000 0.984 74 N HN 0.253 nan 8.380 nan 0.000 0.453 75 W N 1.416 122.701 121.300 -0.024 0.000 2.699 75 W HA -0.012 4.646 4.660 -0.002 0.000 0.249 75 W C 1.613 178.174 176.519 0.069 0.000 1.280 75 W CA 0.053 57.487 57.345 0.149 0.000 1.345 75 W CB -0.170 29.374 29.460 0.140 0.000 1.128 75 W HN 0.237 nan 8.180 nan 0.000 0.642 76 N N 0.365 119.185 118.700 0.199 0.000 2.521 76 N HA -0.050 4.689 4.740 -0.002 0.000 0.188 76 N C 0.594 176.150 175.510 0.078 0.000 1.146 76 N CA 0.443 53.566 53.050 0.122 0.000 0.893 76 N CB -0.320 38.211 38.487 0.073 0.000 0.975 76 N HN -0.103 nan 8.380 nan 0.000 0.451 77 R N 0.721 121.259 120.500 0.064 0.000 2.652 77 R HA 0.314 4.653 4.340 -0.002 0.000 0.271 77 R C -2.143 174.200 176.300 0.071 0.000 1.129 77 R CA -1.655 54.468 56.100 0.040 0.000 1.200 77 R CB -0.930 29.373 30.300 0.006 0.000 1.146 77 R HN 0.125 nan 8.270 nan 0.000 0.581 78 P HA -0.024 nan 4.420 nan 0.000 0.265 78 P C 0.131 177.475 177.300 0.074 0.000 1.193 78 P CA 0.428 63.564 63.100 0.059 0.000 0.765 78 P CB 0.512 32.240 31.700 0.047 0.000 0.823 79 A N 4.453 127.321 122.820 0.080 0.000 1.869 79 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 79 A C 1.944 179.571 177.584 0.071 0.000 1.203 79 A CA 1.873 53.965 52.037 0.091 0.000 0.638 79 A CB -1.200 17.847 19.000 0.078 0.000 0.831 79 A HN 0.658 nan 8.150 nan 0.000 0.450 80 Q N -0.335 119.497 119.800 0.053 0.000 2.291 80 Q HA -0.152 4.187 4.340 -0.002 0.000 0.205 80 Q C 1.608 177.628 176.000 0.034 0.000 0.970 80 Q CA 1.608 57.435 55.803 0.039 0.000 0.876 80 Q CB -0.644 28.114 28.738 0.034 0.000 0.935 80 Q HN 0.838 nan 8.270 nan 0.000 0.455 81 E N 0.713 120.938 120.200 0.041 0.000 2.152 81 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 81 E C 1.892 178.499 176.600 0.011 0.000 0.983 81 E CA 0.763 57.185 56.400 0.037 0.000 0.818 81 E CB 0.400 30.129 29.700 0.049 0.000 0.758 81 E HN 0.253 nan 8.360 nan 0.000 0.467 82 V N 0.597 120.528 119.914 0.028 0.000 2.407 82 V HA -0.178 3.940 4.120 -0.002 0.000 0.245 82 V C 2.312 178.373 176.094 -0.056 0.000 1.041 82 V CA 1.648 63.948 62.300 -0.001 0.000 1.040 82 V CB -0.342 31.528 31.823 0.079 0.000 0.671 82 V HN 0.182 nan 8.190 nan 0.000 0.455 83 S N 0.975 116.672 115.700 -0.005 0.000 2.382 83 S HA -0.170 4.298 4.470 -0.002 0.000 0.228 83 S C 2.240 176.819 174.600 -0.035 0.000 1.027 83 S CA 1.409 59.602 58.200 -0.012 0.000 0.991 83 S CB -0.547 62.662 63.200 0.016 0.000 0.823 83 S HN 0.634 nan 8.310 nan 0.000 0.469 84 A N 1.586 124.391 122.820 -0.025 0.000 1.933 84 A HA 0.013 4.331 4.320 -0.002 0.000 0.218 84 A C 2.133 179.686 177.584 -0.052 0.000 1.175 84 A CA 1.095 53.117 52.037 -0.025 0.000 0.628 84 A CB -0.732 18.267 19.000 -0.001 0.000 0.814 84 A HN 0.449 nan 8.150 nan 0.000 0.444 85 L N -0.958 120.207 121.223 -0.096 0.000 2.083 85 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 85 L C 2.795 179.577 176.870 -0.146 0.000 1.083 85 L CA 1.042 55.787 54.840 -0.159 0.000 0.752 85 L CB -0.436 41.476 42.059 -0.245 0.000 0.899 85 L HN 0.371 nan 8.230 nan 0.000 0.433 86 M N -0.944 118.555 119.600 -0.167 0.000 2.132 86 M HA -0.149 4.329 4.480 -0.002 0.000 0.263 86 M C 2.176 178.447 176.300 -0.050 0.000 1.065 86 M CA 1.461 56.666 55.300 -0.158 0.000 1.122 86 M CB -0.948 31.544 32.600 -0.179 0.000 1.365 86 M HN 0.154 nan 8.290 nan 0.000 0.411 87 E N 0.507 120.690 120.200 -0.029 0.000 2.150 87 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 87 E C 2.068 178.718 176.600 0.083 0.000 0.985 87 E CA 0.828 57.236 56.400 0.014 0.000 0.814 87 E CB -0.616 29.083 29.700 -0.002 0.000 0.752 87 E HN 0.379 nan 8.360 nan 0.000 0.466 88 L N 0.313 121.579 121.223 0.073 0.000 2.093 88 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 88 L C 2.113 179.160 176.870 0.294 0.000 1.085 88 L CA 1.342 56.275 54.840 0.154 0.000 0.755 88 L CB -0.523 41.578 42.059 0.070 0.000 0.904 88 L HN -0.010 nan 8.230 nan 0.000 0.435 89 F N -0.405 119.535 119.950 -0.016 0.000 2.102 89 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 89 F C 2.328 178.120 175.800 -0.014 0.000 1.105 89 F CA 1.682 59.650 58.000 -0.054 0.000 1.239 89 F CB -0.863 38.009 39.000 -0.213 0.000 0.991 89 F HN -0.036 nan 8.300 nan 0.000 0.474 90 V N -0.801 119.145 119.914 0.053 0.000 2.295 90 V HA -0.327 3.792 4.120 -0.002 0.000 0.246 90 V C 2.149 178.288 176.094 0.076 0.000 1.049 90 V CA 2.055 64.329 62.300 -0.044 0.000 1.024 90 V CB -1.195 30.611 31.823 -0.028 0.000 0.648 90 V HN 0.600 nan 8.190 nan 0.000 0.447 91 W N 0.935 122.227 121.300 -0.012 0.000 2.355 91 W HA -0.190 4.469 4.660 -0.002 0.000 0.309 91 W C 2.462 178.996 176.519 0.025 0.000 1.206 91 W CA 2.187 59.535 57.345 0.005 0.000 1.284 91 W CB -0.410 29.059 29.460 0.015 0.000 1.145 91 W HN 0.191 nan 8.180 nan 0.000 0.502 92 A N 0.415 123.362 122.820 0.212 0.000 1.908 92 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 92 A C 2.111 179.649 177.584 -0.076 0.000 1.181 92 A CA 1.940 53.989 52.037 0.020 0.000 0.627 92 A CB -1.142 18.008 19.000 0.251 0.000 0.818 92 A HN 0.416 nan 8.150 nan 0.000 0.445 93 L N -0.474 120.745 121.223 -0.007 0.000 1.989 93 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 93 L C 2.231 179.028 176.870 -0.121 0.000 1.071 93 L CA 1.707 56.512 54.840 -0.059 0.000 0.749 93 L CB -0.765 41.218 42.059 -0.126 0.000 0.890 93 L HN 0.325 nan 8.230 nan 0.000 0.431 94 D N -0.456 119.849 120.400 -0.159 0.000 2.149 94 D HA -0.176 4.463 4.640 -0.002 0.000 0.198 94 D C 2.358 178.511 176.300 -0.245 0.000 0.990 94 D CA 1.726 55.620 54.000 -0.176 0.000 0.839 94 D CB -0.166 40.531 40.800 -0.171 0.000 0.948 94 D HN 0.370 nan 8.370 nan 0.000 0.460 95 S N -0.280 115.178 115.700 -0.403 0.000 2.453 95 S HA -0.054 4.414 4.470 -0.002 0.000 0.231 95 S C 1.535 175.994 174.600 -0.235 0.000 1.005 95 S CA 0.663 58.604 58.200 -0.431 0.000 0.949 95 S CB 0.168 62.904 63.200 -0.774 0.000 0.774 95 S HN 0.085 nan 8.310 nan 0.000 0.510 96 E N 0.321 120.421 120.200 -0.165 0.000 2.434 96 E HA 0.198 4.547 4.350 -0.002 0.000 0.207 96 E C 2.027 178.610 176.600 -0.028 0.000 0.929 96 E CA 0.428 56.781 56.400 -0.078 0.000 1.001 96 E CB -0.096 29.576 29.700 -0.047 0.000 1.016 96 E HN 0.371 nan 8.360 nan 0.000 0.502 97 V N 2.141 122.034 119.914 -0.036 0.000 2.332 97 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 97 V C 2.026 178.141 176.094 0.035 0.000 1.055 97 V CA 1.946 64.243 62.300 -0.006 0.000 1.038 97 V CB -0.160 31.642 31.823 -0.035 0.000 0.651 97 V HN 0.150 nan 8.190 nan 0.000 0.450 98 K N -0.253 120.161 120.400 0.025 0.000 2.057 98 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 98 K C 2.461 179.125 176.600 0.107 0.000 1.049 98 K CA 1.633 57.961 56.287 0.069 0.000 0.931 98 K CB -0.453 32.067 32.500 0.034 0.000 0.714 98 K HN 0.534 nan 8.250 nan 0.000 0.440 99 S N 1.277 117.027 115.700 0.084 0.000 2.368 99 S HA -0.063 4.405 4.470 -0.002 0.000 0.224 99 S C 2.006 176.722 174.600 0.193 0.000 1.029 99 S CA 0.748 59.032 58.200 0.140 0.000 0.988 99 S CB -0.185 63.056 63.200 0.068 0.000 0.838 99 S HN 0.180 nan 8.310 nan 0.000 0.462 100 L N 0.540 121.834 121.223 0.117 0.000 2.012 100 L HA -0.159 4.179 4.340 -0.002 0.000 0.210 100 L C 2.648 179.624 176.870 0.177 0.000 1.073 100 L CA 2.046 56.958 54.840 0.121 0.000 0.748 100 L CB -0.875 41.236 42.059 0.086 0.000 0.891 100 L HN 0.448 nan 8.230 nan 0.000 0.431 101 H N 0.457 119.558 119.070 0.051 0.000 2.353 101 H HA -0.123 4.431 4.556 -0.002 0.000 0.300 101 H C 2.404 177.749 175.328 0.028 0.000 1.090 101 H CA 1.703 57.769 56.048 0.031 0.000 1.327 101 H CB 0.049 29.819 29.762 0.013 0.000 1.383 101 H HN 0.080 nan 8.280 nan 0.000 0.508 102 R N -0.954 119.546 120.500 -0.000 0.000 2.096 102 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 102 R C 1.158 177.358 176.300 -0.166 0.000 1.127 102 R CA 1.443 57.464 56.100 -0.132 0.000 0.968 102 R CB -0.180 30.069 30.300 -0.084 0.000 0.861 102 R HN 0.511 nan 8.270 nan 0.000 0.440 103 H N -0.351 118.693 119.070 -0.044 0.000 2.555 103 H HA 0.094 4.649 4.556 -0.002 0.000 0.283 103 H C 0.126 175.434 175.328 -0.033 0.000 1.037 103 H CA 0.018 56.045 56.048 -0.035 0.000 1.169 103 H CB -0.065 29.688 29.762 -0.015 0.000 1.375 103 H HN 0.122 nan 8.280 nan 0.000 0.582 104 N N -0.154 118.560 118.700 0.024 0.000 2.741 104 N HA -0.183 4.555 4.740 -0.002 0.000 0.250 104 N C -1.157 174.383 175.510 0.050 0.000 1.115 104 N CA 0.521 53.579 53.050 0.013 0.000 0.724 104 N CB -1.398 37.080 38.487 -0.014 0.000 1.090 104 N HN 0.112 nan 8.380 nan 0.000 0.558 105 V N 0.832 120.796 119.914 0.083 0.000 2.509 105 V HA 0.303 4.422 4.120 -0.002 0.000 0.284 105 V C 1.045 177.183 176.094 0.073 0.000 1.047 105 V CA -0.480 61.861 62.300 0.069 0.000 0.952 105 V CB 1.557 33.423 31.823 0.073 0.000 0.988 105 V HN 0.245 nan 8.190 nan 0.000 0.469 106 R N 4.013 124.542 120.500 0.047 0.000 2.229 106 R HA 0.537 4.876 4.340 -0.002 0.000 0.332 106 R C -1.111 175.210 176.300 0.035 0.000 0.989 106 R CA -0.666 55.458 56.100 0.041 0.000 0.842 106 R CB 0.987 31.299 30.300 0.020 0.000 1.119 106 R HN 0.608 nan 8.270 nan 0.000 0.456 107 L N 4.233 125.481 121.223 0.042 0.000 2.307 107 L HA 0.542 4.881 4.340 -0.002 0.000 0.282 107 L C -0.927 175.972 176.870 0.049 0.000 1.051 107 L CA -0.078 54.792 54.840 0.049 0.000 0.804 107 L CB 1.119 43.210 42.059 0.052 0.000 1.197 107 L HN 0.612 nan 8.230 nan 0.000 0.431 108 R N 4.662 125.200 120.500 0.064 0.000 2.604 108 R HA 0.514 4.852 4.340 -0.002 0.000 0.281 108 R C -1.545 174.825 176.300 0.117 0.000 1.020 108 R CA -0.735 55.410 56.100 0.075 0.000 0.899 108 R CB 1.771 32.102 30.300 0.052 0.000 1.205 108 R HN 0.512 nan 8.270 nan 0.000 0.450 109 I N 4.039 124.700 120.570 0.152 0.000 2.359 109 I HA 0.439 4.608 4.170 -0.002 0.000 0.294 109 I C 0.440 176.687 176.117 0.216 0.000 0.987 109 I CA -0.625 60.806 61.300 0.219 0.000 1.225 109 I CB 1.239 39.414 38.000 0.291 0.000 1.366 109 I HN 0.460 nan 8.210 nan 0.000 0.466 110 I N 3.231 123.938 120.570 0.228 0.000 2.530 110 I HA 1.044 5.212 4.170 -0.002 0.000 0.297 110 I C 0.193 176.547 176.117 0.395 0.000 1.011 110 I CA -0.387 61.092 61.300 0.299 0.000 1.107 110 I CB 1.704 39.847 38.000 0.238 0.000 1.285 110 I HN 0.707 nan 8.210 nan 0.000 0.436 111 G N 3.605 112.651 108.800 0.410 0.000 2.353 111 G HA2 -0.058 3.900 3.960 -0.002 0.000 0.424 111 G HA3 -0.058 3.900 3.960 -0.002 0.000 0.424 111 G C -1.751 172.955 174.900 -0.323 0.000 1.320 111 G CA -0.762 44.300 45.100 -0.064 0.000 0.995 111 G HN 0.867 nan 8.290 nan 0.000 0.580 112 D N 0.717 120.645 120.400 -0.786 0.000 2.470 112 D HA 0.392 5.031 4.640 -0.002 0.000 0.226 112 D C 2.033 178.059 176.300 -0.456 0.000 1.196 112 D CA 0.538 54.254 54.000 -0.473 0.000 0.979 112 D CB 0.307 40.751 40.800 -0.594 0.000 1.059 112 D HN 0.665 nan 8.370 nan 0.000 0.515 113 T N -0.968 113.407 114.554 -0.297 0.000 3.113 113 T HA -0.080 4.269 4.350 -0.002 0.000 0.263 113 T C 1.759 176.299 174.700 -0.267 0.000 1.143 113 T CA 0.368 62.227 62.100 -0.403 0.000 1.090 113 T CB -0.024 68.854 68.868 0.017 0.000 0.922 113 T HN 0.090 nan 8.240 nan 0.000 0.521 114 S N 1.578 117.178 115.700 -0.167 0.000 2.419 114 S HA -0.013 4.456 4.470 -0.002 0.000 0.233 114 S C 1.984 176.528 174.600 -0.093 0.000 1.016 114 S CA 0.518 58.670 58.200 -0.079 0.000 0.974 114 S CB -0.193 62.980 63.200 -0.046 0.000 0.786 114 S HN 0.490 nan 8.310 nan 0.000 0.492 115 R N 0.206 120.587 120.500 -0.197 0.000 2.313 115 R HA 0.205 4.544 4.340 -0.002 0.000 0.199 115 R C -0.376 176.016 176.300 0.154 0.000 0.958 115 R CA 0.106 56.137 56.100 -0.115 0.000 1.047 115 R CB -0.380 29.783 30.300 -0.229 0.000 0.955 115 R HN 0.319 nan 8.270 nan 0.000 0.481 116 F N 2.034 122.047 119.950 0.104 0.000 2.382 116 F HA 0.113 4.638 4.527 -0.003 0.000 0.331 116 F C 1.231 177.057 175.800 0.044 0.000 1.121 116 F CA -2.253 55.804 58.000 0.095 0.000 1.183 116 F CB -0.023 39.016 39.000 0.064 0.000 1.207 116 F HN 0.043 nan 8.300 nan 0.000 0.555 117 N N -0.638 118.197 118.700 0.226 0.000 2.415 117 N HA 0.008 4.747 4.740 -0.002 0.000 0.248 117 N C 0.693 176.251 175.510 0.080 0.000 1.271 117 N CA 0.179 53.294 53.050 0.108 0.000 0.913 117 N CB 0.397 38.918 38.487 0.056 0.000 1.129 117 N HN 0.436 nan 8.380 nan 0.000 0.444 118 S N 0.109 115.839 115.700 0.049 0.000 2.365 118 S HA -0.227 4.242 4.470 -0.002 0.000 0.225 118 S C 1.692 176.297 174.600 0.009 0.000 1.039 118 S CA 1.297 59.516 58.200 0.032 0.000 1.033 118 S CB -0.469 62.744 63.200 0.021 0.000 0.887 118 S HN 0.691 nan 8.310 nan 0.000 0.447 119 R N 0.301 120.797 120.500 -0.006 0.000 2.096 119 R HA -0.137 4.201 4.340 -0.002 0.000 0.240 119 R C 2.302 178.563 176.300 -0.064 0.000 1.139 119 R CA 1.610 57.692 56.100 -0.029 0.000 0.952 119 R CB -0.463 29.821 30.300 -0.027 0.000 0.854 119 R HN 0.357 nan 8.270 nan 0.000 0.436 120 L N 1.170 122.342 121.223 -0.086 0.000 2.027 120 L HA -0.146 4.193 4.340 -0.002 0.000 0.206 120 L C 2.047 178.845 176.870 -0.120 0.000 1.074 120 L CA 1.760 56.491 54.840 -0.183 0.000 0.745 120 L CB -0.543 41.350 42.059 -0.277 0.000 0.898 120 L HN 0.255 nan 8.230 nan 0.000 0.433 121 Q N -0.799 119.009 119.800 0.013 0.000 2.124 121 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 121 Q C 2.101 178.102 176.000 0.002 0.000 0.977 121 Q CA 1.619 57.461 55.803 0.063 0.000 0.850 121 Q CB -0.174 28.623 28.738 0.098 0.000 0.901 121 Q HN 0.490 nan 8.270 nan 0.000 0.429 122 E N 1.322 121.512 120.200 -0.017 0.000 2.051 122 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 122 E C 1.801 178.369 176.600 -0.053 0.000 0.991 122 E CA 1.397 57.781 56.400 -0.027 0.000 0.799 122 E CB 0.032 29.717 29.700 -0.025 0.000 0.748 122 E HN 0.211 nan 8.360 nan 0.000 0.449 123 R N -0.147 120.299 120.500 -0.091 0.000 2.096 123 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 123 R C 2.599 178.824 176.300 -0.126 0.000 1.127 123 R CA 1.483 57.510 56.100 -0.120 0.000 0.968 123 R CB -0.461 29.736 30.300 -0.171 0.000 0.861 123 R HN 0.282 nan 8.270 nan 0.000 0.440 124 I N 0.368 120.855 120.570 -0.138 0.000 2.142 124 I HA -0.308 3.860 4.170 -0.002 0.000 0.240 124 I C 2.861 178.960 176.117 -0.029 0.000 1.078 124 I CA 1.288 62.534 61.300 -0.090 0.000 1.343 124 I CB -0.317 37.662 38.000 -0.036 0.000 1.046 124 I HN 0.162 nan 8.210 nan 0.000 0.405 125 R N 1.436 121.928 120.500 -0.015 0.000 2.091 125 R HA -0.207 4.131 4.340 -0.002 0.000 0.238 125 R C 2.267 178.555 176.300 -0.021 0.000 1.136 125 R CA 1.691 57.789 56.100 -0.003 0.000 0.959 125 R CB -0.071 30.230 30.300 0.002 0.000 0.856 125 R HN 0.304 nan 8.270 nan 0.000 0.437 126 K N -0.293 120.085 120.400 -0.037 0.000 2.057 126 K HA -0.047 4.271 4.320 -0.002 0.000 0.206 126 K C 2.188 178.751 176.600 -0.060 0.000 1.050 126 K CA 1.755 58.014 56.287 -0.048 0.000 0.935 126 K CB -0.014 32.454 32.500 -0.053 0.000 0.715 126 K HN 0.107 nan 8.250 nan 0.000 0.439 127 S N 1.297 116.961 115.700 -0.059 0.000 2.368 127 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 127 S C 1.752 176.326 174.600 -0.043 0.000 1.030 127 S CA 1.270 59.435 58.200 -0.058 0.000 0.999 127 S CB -0.141 63.030 63.200 -0.049 0.000 0.844 127 S HN 0.334 nan 8.310 nan 0.000 0.459 128 E N 1.352 121.539 120.200 -0.021 0.000 2.072 128 E HA -0.044 4.305 4.350 -0.002 0.000 0.191 128 E C 2.382 178.969 176.600 -0.022 0.000 0.985 128 E CA 0.938 57.335 56.400 -0.005 0.000 0.801 128 E CB -0.251 29.459 29.700 0.017 0.000 0.750 128 E HN 0.501 nan 8.360 nan 0.000 0.452 129 A N 1.344 124.144 122.820 -0.033 0.000 1.902 129 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 129 A C 2.200 179.741 177.584 -0.073 0.000 1.181 129 A CA 1.053 53.067 52.037 -0.038 0.000 0.623 129 A CB -0.577 18.402 19.000 -0.034 0.000 0.818 129 A HN 0.245 nan 8.150 nan 0.000 0.443 130 L N 0.405 121.555 121.223 -0.122 0.000 2.079 130 L HA -0.112 4.226 4.340 -0.002 0.000 0.210 130 L C 2.236 178.928 176.870 -0.297 0.000 1.081 130 L CA 2.664 57.353 54.840 -0.252 0.000 0.752 130 L CB -0.426 41.444 42.059 -0.315 0.000 0.896 130 L HN 0.514 nan 8.230 nan 0.000 0.433 131 T N -4.401 110.075 114.554 -0.129 0.000 3.092 131 T HA 0.361 4.709 4.350 -0.002 0.000 0.258 131 T C 1.615 176.336 174.700 0.035 0.000 1.031 131 T CA 0.209 62.312 62.100 0.006 0.000 0.925 131 T CB -0.068 68.830 68.868 0.049 0.000 1.036 131 T HN 0.262 nan 8.240 nan 0.000 0.544 132 A N 1.521 124.345 122.820 0.006 0.000 2.076 132 A HA 0.271 4.590 4.320 -0.002 0.000 0.220 132 A C 2.368 179.966 177.584 0.024 0.000 1.160 132 A CA 1.307 53.352 52.037 0.014 0.000 0.653 132 A CB -1.155 17.847 19.000 0.004 0.000 0.801 132 A HN 0.619 nan 8.150 nan 0.000 0.455 133 G N -0.805 108.020 108.800 0.041 0.000 2.939 133 G HA2 0.061 4.020 3.960 -0.002 0.000 0.210 133 G HA3 0.061 4.020 3.960 -0.002 0.000 0.210 133 G C 0.345 175.273 174.900 0.047 0.000 1.160 133 G CA -0.347 44.778 45.100 0.043 0.000 0.770 133 G HN 0.410 nan 8.290 nan 0.000 0.543 134 N N 0.759 119.498 118.700 0.066 0.000 2.453 134 N HA 0.198 4.936 4.740 -0.002 0.000 0.253 134 N C 1.228 176.752 175.510 0.024 0.000 1.252 134 N CA 0.772 53.854 53.050 0.053 0.000 0.917 134 N CB 1.354 39.891 38.487 0.082 0.000 1.117 134 N HN 0.150 nan 8.380 nan 0.000 0.442 135 T N -3.327 111.233 114.554 0.011 0.000 3.091 135 T HA 0.332 4.681 4.350 -0.002 0.000 0.277 135 T C 0.938 175.635 174.700 -0.006 0.000 0.996 135 T CA -0.259 61.840 62.100 -0.001 0.000 0.897 135 T CB 0.031 68.896 68.868 -0.005 0.000 1.109 135 T HN 0.359 nan 8.240 nan 0.000 0.534 136 G N 2.009 110.809 108.800 0.000 0.000 3.286 136 G HA2 0.520 4.479 3.960 -0.002 0.000 0.173 136 G HA3 0.520 4.479 3.960 -0.002 0.000 0.173 136 G C -0.151 174.745 174.900 -0.007 0.000 1.704 136 G CA -0.751 44.347 45.100 -0.003 0.000 1.041 136 G HN 0.482 nan 8.290 nan 0.000 0.561 137 L N 0.636 121.858 121.223 -0.001 0.000 2.490 137 L HA 0.398 4.737 4.340 -0.002 0.000 0.274 137 L C 0.076 176.941 176.870 -0.007 0.000 1.201 137 L CA 0.404 55.240 54.840 -0.007 0.000 0.869 137 L CB 0.813 42.877 42.059 0.009 0.000 1.123 137 L HN 0.236 nan 8.230 nan 0.000 0.484 138 T N 6.667 121.200 114.554 -0.035 0.000 2.749 138 T HA 0.464 4.813 4.350 -0.002 0.000 0.287 138 T C -0.714 173.966 174.700 -0.032 0.000 0.970 138 T CA -0.205 61.872 62.100 -0.039 0.000 0.980 138 T CB 0.654 69.474 68.868 -0.080 0.000 0.924 138 T HN 0.536 nan 8.240 nan 0.000 0.456 139 L N 5.351 126.578 121.223 0.007 0.000 2.287 139 L HA 0.543 4.882 4.340 -0.002 0.000 0.287 139 L C -0.683 176.211 176.870 0.040 0.000 1.022 139 L CA -0.359 54.501 54.840 0.034 0.000 0.814 139 L CB 0.814 42.909 42.059 0.060 0.000 1.217 139 L HN 0.436 nan 8.230 nan 0.000 0.420 140 N N 6.654 125.379 118.700 0.042 0.000 2.392 140 N HA 0.419 5.158 4.740 -0.002 0.000 0.283 140 N C -1.110 174.447 175.510 0.079 0.000 1.003 140 N CA -0.461 52.623 53.050 0.056 0.000 0.892 140 N CB 2.303 40.810 38.487 0.034 0.000 1.193 140 N HN 0.443 nan 8.380 nan 0.000 0.487 141 I N 1.631 122.264 120.570 0.106 0.000 2.328 141 I HA 0.251 4.420 4.170 -0.002 0.000 0.287 141 I C 0.446 176.640 176.117 0.128 0.000 1.012 141 I CA -1.107 60.254 61.300 0.103 0.000 1.195 141 I CB 0.542 38.628 38.000 0.144 0.000 1.350 141 I HN 0.386 nan 8.210 nan 0.000 0.464 142 A N 6.252 129.142 122.820 0.117 0.000 2.343 142 A HA 0.737 5.056 4.320 -0.002 0.000 0.305 142 A C 0.217 177.966 177.584 0.275 0.000 1.308 142 A CA -0.343 51.801 52.037 0.179 0.000 0.949 142 A CB 0.028 19.081 19.000 0.089 0.000 1.148 142 A HN 0.808 nan 8.150 nan 0.000 0.545 143 A N 3.348 126.357 122.820 0.314 0.000 2.343 143 A HA 0.662 4.981 4.320 -0.002 0.000 0.308 143 A C 0.462 178.300 177.584 0.423 0.000 1.092 143 A CA -0.360 51.882 52.037 0.342 0.000 0.751 143 A CB 0.243 19.420 19.000 0.296 0.000 1.203 143 A HN 1.317 nan 8.150 nan 0.000 0.452 144 N N 0.359 119.346 118.700 0.478 0.000 2.738 144 N HA -0.230 4.509 4.740 -0.002 0.000 0.249 144 N C -0.994 174.528 175.510 0.019 0.000 1.047 144 N CA 0.612 53.845 53.050 0.305 0.000 0.707 144 N CB -0.802 37.729 38.487 0.074 0.000 0.937 144 N HN 0.803 nan 8.380 nan 0.000 0.545 145 Y N -0.118 120.235 120.300 0.087 0.000 2.429 145 Y HA 0.652 5.200 4.550 -0.003 0.000 0.342 145 Y C 0.215 176.275 175.900 0.266 0.000 1.004 145 Y CA 0.223 58.377 58.100 0.090 0.000 1.075 145 Y CB 1.899 40.518 38.460 0.267 0.000 1.214 145 Y HN 0.097 nan 8.280 nan 0.000 0.455 146 G N 1.736 110.193 108.800 -0.571 0.000 2.682 146 G HA2 0.425 4.383 3.960 -0.002 0.000 0.300 146 G HA3 0.425 4.383 3.960 -0.002 0.000 0.300 146 G C 0.282 174.923 174.900 -0.432 0.000 1.391 146 G CA -0.413 44.568 45.100 -0.198 0.000 0.990 146 G HN 1.024 nan 8.290 nan 0.000 0.501 147 G N 0.427 109.214 108.800 -0.022 0.000 2.408 147 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.217 147 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.217 147 G C 1.624 176.558 174.900 0.057 0.000 1.150 147 G CA 0.517 45.672 45.100 0.090 0.000 0.776 147 G HN 0.580 nan 8.290 nan 0.000 0.542 148 R N -1.068 119.475 120.500 0.072 0.000 2.075 148 R HA -0.065 4.274 4.340 -0.002 0.000 0.232 148 R C 2.259 178.574 176.300 0.025 0.000 1.126 148 R CA 1.189 57.326 56.100 0.061 0.000 0.963 148 R CB -0.430 29.918 30.300 0.081 0.000 0.858 148 R HN 0.547 nan 8.270 nan 0.000 0.435 149 W N 2.877 124.110 121.300 -0.113 0.000 2.335 149 W HA -0.234 4.425 4.660 -0.003 0.000 0.311 149 W C 1.787 178.231 176.519 -0.125 0.000 1.213 149 W CA 1.797 59.072 57.345 -0.116 0.000 1.274 149 W CB -0.426 28.947 29.460 -0.144 0.000 1.148 149 W HN 0.033 nan 8.180 nan 0.000 0.498 150 D N 0.526 120.743 120.400 -0.304 0.000 2.087 150 D HA -0.260 4.379 4.640 -0.002 0.000 0.192 150 D C 2.110 178.161 176.300 -0.416 0.000 0.993 150 D CA 2.652 56.382 54.000 -0.451 0.000 0.828 150 D CB -0.691 40.109 40.800 0.000 0.000 0.968 150 D HN 0.327 nan 8.370 nan 0.000 0.448 151 I N 0.005 120.430 120.570 -0.241 0.000 2.151 151 I HA -0.273 3.895 4.170 -0.002 0.000 0.243 151 I C 2.649 178.597 176.117 -0.281 0.000 1.080 151 I CA 0.682 61.834 61.300 -0.246 0.000 1.339 151 I CB -0.192 37.744 38.000 -0.107 0.000 1.039 151 I HN -0.037 nan 8.210 nan 0.000 0.409 152 V N 0.347 120.097 119.914 -0.273 0.000 2.392 152 V HA -0.277 3.841 4.120 -0.002 0.000 0.249 152 V C 2.502 178.396 176.094 -0.333 0.000 1.059 152 V CA 1.562 63.709 62.300 -0.255 0.000 1.051 152 V CB -0.627 31.080 31.823 -0.195 0.000 0.658 152 V HN 0.457 nan 8.190 nan 0.000 0.455 153 Q N 0.254 119.739 119.800 -0.526 0.000 2.084 153 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 153 Q C 2.433 178.260 176.000 -0.289 0.000 0.978 153 Q CA 1.895 57.414 55.803 -0.472 0.000 0.844 153 Q CB -1.096 27.214 28.738 -0.713 0.000 0.898 153 Q HN 0.648 nan 8.270 nan 0.000 0.426 154 G N 0.319 108.948 108.800 -0.284 0.000 2.418 154 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.217 154 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.217 154 G C 1.636 176.397 174.900 -0.232 0.000 1.158 154 G CA 0.924 45.906 45.100 -0.197 0.000 0.771 154 G HN 0.268 nan 8.290 nan 0.000 0.545 155 V N 0.727 120.499 119.914 -0.236 0.000 2.332 155 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 155 V C 2.936 178.927 176.094 -0.171 0.000 1.055 155 V CA 2.129 64.310 62.300 -0.199 0.000 1.038 155 V CB -0.489 31.237 31.823 -0.161 0.000 0.651 155 V HN 0.320 nan 8.190 nan 0.000 0.450 156 R N -0.500 119.905 120.500 -0.158 0.000 2.096 156 R HA -0.186 4.152 4.340 -0.002 0.000 0.235 156 R C 2.437 178.668 176.300 -0.116 0.000 1.127 156 R CA 1.555 57.583 56.100 -0.121 0.000 0.968 156 R CB -0.321 29.914 30.300 -0.109 0.000 0.861 156 R HN 0.608 nan 8.270 nan 0.000 0.440 157 Q N 0.401 120.123 119.800 -0.129 0.000 2.084 157 Q HA -0.127 4.211 4.340 -0.002 0.000 0.202 157 Q C 2.174 178.064 176.000 -0.184 0.000 0.978 157 Q CA 1.289 57.027 55.803 -0.108 0.000 0.844 157 Q CB -0.064 28.663 28.738 -0.018 0.000 0.898 157 Q HN 0.355 nan 8.270 nan 0.000 0.426 158 L N -0.199 120.854 121.223 -0.284 0.000 2.141 158 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 158 L C 2.411 179.184 176.870 -0.161 0.000 1.094 158 L CA 0.765 55.436 54.840 -0.281 0.000 0.763 158 L CB -0.522 41.348 42.059 -0.315 0.000 0.908 158 L HN 0.216 nan 8.230 nan 0.000 0.437 159 A N -0.500 122.241 122.820 -0.132 0.000 1.969 159 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 159 A C 2.198 179.739 177.584 -0.072 0.000 1.169 159 A CA 1.083 53.066 52.037 -0.090 0.000 0.635 159 A CB -0.207 18.745 19.000 -0.080 0.000 0.810 159 A HN 0.311 nan 8.150 nan 0.000 0.445 160 E N 0.449 120.605 120.200 -0.073 0.000 2.072 160 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 160 E C 1.831 178.402 176.600 -0.048 0.000 0.985 160 E CA 1.115 57.484 56.400 -0.051 0.000 0.801 160 E CB -0.275 29.400 29.700 -0.042 0.000 0.750 160 E HN 0.635 nan 8.360 nan 0.000 0.452 161 K N 0.553 120.916 120.400 -0.062 0.000 2.211 161 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 161 K C 2.199 178.770 176.600 -0.049 0.000 1.050 161 K CA 0.669 56.924 56.287 -0.054 0.000 0.945 161 K CB 0.049 32.507 32.500 -0.069 0.000 0.732 161 K HN -0.048 nan 8.250 nan 0.000 0.451 162 V N 1.386 121.266 119.914 -0.057 0.000 2.323 162 V HA -0.244 3.875 4.120 -0.002 0.000 0.244 162 V C 2.468 178.541 176.094 -0.035 0.000 1.041 162 V CA 1.587 63.859 62.300 -0.046 0.000 1.025 162 V CB -0.386 31.406 31.823 -0.051 0.000 0.656 162 V HN 0.361 nan 8.190 nan 0.000 0.451 163 Q N -0.019 119.760 119.800 -0.034 0.000 2.045 163 Q HA -0.297 4.042 4.340 -0.002 0.000 0.206 163 Q C 2.198 178.185 176.000 -0.022 0.000 0.991 163 Q CA 2.080 57.867 55.803 -0.026 0.000 0.851 163 Q CB -0.169 28.553 28.738 -0.026 0.000 0.911 163 Q HN 0.694 nan 8.270 nan 0.000 0.418 164 Q N -0.931 118.856 119.800 -0.022 0.000 2.576 164 Q HA -0.049 4.290 4.340 -0.002 0.000 0.218 164 Q C 0.911 176.902 176.000 -0.016 0.000 0.983 164 Q CA 0.498 56.291 55.803 -0.017 0.000 0.920 164 Q CB -0.078 28.650 28.738 -0.017 0.000 0.973 164 Q HN 0.662 nan 8.270 nan 0.000 0.528 165 G N 1.210 109.999 108.800 -0.018 0.000 2.168 165 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.257 165 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.257 165 G C 0.508 175.399 174.900 -0.016 0.000 0.997 165 G CA 0.449 45.539 45.100 -0.016 0.000 0.708 165 G HN 0.362 nan 8.290 nan 0.000 0.520 166 N N -0.799 117.889 118.700 -0.019 0.000 2.336 166 N HA 0.287 5.025 4.740 -0.002 0.000 0.189 166 N C 0.213 175.709 175.510 -0.023 0.000 1.113 166 N CA 0.752 53.792 53.050 -0.018 0.000 0.858 166 N CB 0.629 39.106 38.487 -0.016 0.000 0.970 166 N HN 0.665 nan 8.380 nan 0.000 0.471 167 L N 0.371 121.577 121.223 -0.029 0.000 2.549 167 L HA 0.302 4.641 4.340 -0.002 0.000 0.259 167 L C -1.610 175.241 176.870 -0.031 0.000 0.934 167 L CA -0.579 54.241 54.840 -0.033 0.000 0.865 167 L CB 1.881 43.909 42.059 -0.052 0.000 1.352 167 L HN -0.258 nan 8.230 nan 0.000 0.410 168 Q N 4.665 124.450 119.800 -0.026 0.000 2.235 168 Q HA 0.426 4.765 4.340 -0.002 0.000 0.250 168 Q C -1.981 174.004 176.000 -0.026 0.000 0.909 168 Q CA -2.290 53.500 55.803 -0.022 0.000 0.910 168 Q CB 1.567 30.296 28.738 -0.016 0.000 1.223 168 Q HN 0.427 nan 8.270 nan 0.000 0.432 169 P HA -0.205 nan 4.420 nan 0.000 0.217 169 P C 0.221 177.509 177.300 -0.020 0.000 1.151 169 P CA 1.664 64.748 63.100 -0.026 0.000 0.849 169 P CB 0.236 31.923 31.700 -0.022 0.000 0.787 170 D N -1.731 118.661 120.400 -0.014 0.000 2.363 170 D HA -0.112 4.527 4.640 -0.002 0.000 0.226 170 D C 1.487 177.783 176.300 -0.006 0.000 1.020 170 D CA 0.554 54.550 54.000 -0.008 0.000 0.892 170 D CB -0.759 40.039 40.800 -0.004 0.000 0.900 170 D HN 0.235 nan 8.370 nan 0.000 0.531 171 Q N -0.223 119.570 119.800 -0.012 0.000 2.384 171 Q HA 0.233 4.572 4.340 -0.002 0.000 0.207 171 Q C 0.270 176.263 176.000 -0.011 0.000 0.904 171 Q CA -0.111 55.686 55.803 -0.010 0.000 0.933 171 Q CB 0.686 29.415 28.738 -0.014 0.000 1.077 171 Q HN 0.426 nan 8.270 nan 0.000 0.522 172 I N 3.298 123.857 120.570 -0.019 0.000 2.505 172 I HA -0.034 4.134 4.170 -0.002 0.000 0.287 172 I C -0.201 175.920 176.117 0.007 0.000 1.104 172 I CA -0.119 61.167 61.300 -0.023 0.000 1.387 172 I CB 0.107 38.081 38.000 -0.043 0.000 1.404 172 I HN 0.131 nan 8.210 nan 0.000 0.528 173 D N 3.692 124.107 120.400 0.024 0.000 2.714 173 D HA 0.224 4.863 4.640 -0.002 0.000 0.278 173 D C 0.473 176.840 176.300 0.112 0.000 1.102 173 D CA -0.733 53.303 54.000 0.060 0.000 1.108 173 D CB 0.577 41.408 40.800 0.052 0.000 1.444 173 D HN 0.357 nan 8.370 nan 0.000 0.568 174 E N -0.572 119.725 120.200 0.163 0.000 2.058 174 E HA -0.184 4.164 4.350 -0.002 0.000 0.194 174 E C 1.469 178.247 176.600 0.298 0.000 0.997 174 E CA 1.275 57.856 56.400 0.302 0.000 0.801 174 E CB 0.052 29.891 29.700 0.232 0.000 0.746 174 E HN 0.433 nan 8.360 nan 0.000 0.450 175 E N 0.518 120.826 120.200 0.180 0.000 2.110 175 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 175 E C 1.988 178.655 176.600 0.112 0.000 0.988 175 E CA 0.911 57.402 56.400 0.152 0.000 0.804 175 E CB -0.370 29.389 29.700 0.098 0.000 0.745 175 E HN 0.341 nan 8.360 nan 0.000 0.458 176 M N 0.250 119.896 119.600 0.077 0.000 2.117 176 M HA -0.145 4.334 4.480 -0.002 0.000 0.262 176 M C 2.147 178.466 176.300 0.032 0.000 1.065 176 M CA 1.066 56.395 55.300 0.047 0.000 1.114 176 M CB 0.021 32.620 32.600 -0.001 0.000 1.361 176 M HN 0.147 nan 8.290 nan 0.000 0.408 177 L N 0.711 121.912 121.223 -0.038 0.000 2.093 177 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 177 L C 1.800 178.497 176.870 -0.287 0.000 1.085 177 L CA 1.898 56.607 54.840 -0.217 0.000 0.755 177 L CB -1.033 40.806 42.059 -0.366 0.000 0.904 177 L HN 0.374 nan 8.230 nan 0.000 0.435 178 N N -0.929 117.724 118.700 -0.080 0.000 2.272 178 N HA -0.207 4.532 4.740 -0.002 0.000 0.185 178 N C 1.598 177.090 175.510 -0.030 0.000 1.014 178 N CA 1.051 54.133 53.050 0.052 0.000 0.870 178 N CB -0.015 38.714 38.487 0.402 0.000 0.975 178 N HN 0.387 nan 8.380 nan 0.000 0.433 179 Q N -0.836 118.914 119.800 -0.085 0.000 2.482 179 Q HA 0.004 4.343 4.340 -0.002 0.000 0.209 179 Q C 0.325 175.826 176.000 -0.831 0.000 0.961 179 Q CA 0.697 56.260 55.803 -0.400 0.000 0.945 179 Q CB 0.084 28.655 28.738 -0.279 0.000 1.012 179 Q HN 0.692 nan 8.270 nan 0.000 0.515 180 H N -0.707 118.131 119.070 -0.386 0.000 2.784 180 H HA 0.185 4.740 4.556 -0.002 0.000 0.273 180 H C 0.570 175.770 175.328 -0.214 0.000 1.112 180 H CA -0.095 55.774 56.048 -0.297 0.000 1.162 180 H CB 1.149 30.756 29.762 -0.257 0.000 1.586 180 H HN -0.004 nan 8.280 nan 0.000 0.548 181 V N -1.064 118.776 119.914 -0.123 0.000 2.973 181 V HA 0.317 4.435 4.120 -0.002 0.000 0.314 181 V C 0.915 177.065 176.094 0.093 0.000 1.066 181 V CA -1.123 61.114 62.300 -0.104 0.000 1.021 181 V CB 1.292 32.945 31.823 -0.283 0.000 1.076 181 V HN 0.097 nan 8.190 nan 0.000 0.462 182 C N 4.431 123.794 119.300 0.104 0.000 2.634 182 C HA 0.264 4.723 4.460 -0.002 0.000 0.417 182 C C 1.513 176.568 174.990 0.108 0.000 1.334 182 C CA 0.502 59.609 59.018 0.150 0.000 1.829 182 C CB -0.901 26.993 27.740 0.257 0.000 2.665 182 C HN 1.094 nan 8.230 nan 0.000 0.614 183 M N 0.712 120.327 119.600 0.024 0.000 2.872 183 M HA -0.225 4.253 4.480 -0.002 0.000 0.200 183 M C 0.826 177.101 176.300 -0.042 0.000 0.582 183 M CA 1.289 56.574 55.300 -0.025 0.000 0.706 183 M CB -2.112 30.528 32.600 0.068 0.000 2.560 183 M HN 1.080 nan 8.290 nan 0.000 0.476 184 H N 0.510 119.603 119.070 0.038 0.000 2.543 184 H HA -0.028 4.527 4.556 -0.002 0.000 0.286 184 H C 1.709 177.056 175.328 0.032 0.000 1.037 184 H CA 1.619 57.690 56.048 0.039 0.000 1.250 184 H CB -0.154 29.606 29.762 -0.004 0.000 1.373 184 H HN 0.686 nan 8.280 nan 0.000 0.580 185 E N 1.662 121.646 120.200 -0.361 0.000 2.442 185 E HA 0.049 4.398 4.350 -0.002 0.000 0.195 185 E C 0.301 176.865 176.600 -0.061 0.000 1.030 185 E CA -0.026 56.280 56.400 -0.157 0.000 0.869 185 E CB 0.040 29.604 29.700 -0.227 0.000 0.857 185 E HN 0.530 nan 8.360 nan 0.000 0.505 186 L N 0.903 122.097 121.223 -0.049 0.000 2.400 186 L HA 0.567 4.906 4.340 -0.002 0.000 0.264 186 L C 0.602 177.509 176.870 0.063 0.000 1.061 186 L CA -1.070 53.759 54.840 -0.019 0.000 0.799 186 L CB 0.862 42.877 42.059 -0.074 0.000 1.240 186 L HN -0.064 nan 8.230 nan 0.000 0.461 187 A N 1.705 124.568 122.820 0.071 0.000 2.520 187 A HA 0.319 4.638 4.320 -0.002 0.000 0.235 187 A C -2.169 175.545 177.584 0.216 0.000 1.065 187 A CA -0.752 51.358 52.037 0.122 0.000 0.764 187 A CB -0.806 18.257 19.000 0.105 0.000 1.002 187 A HN 0.441 nan 8.150 nan 0.000 0.502 188 P HA 0.153 nan 4.420 nan 0.000 0.270 188 P C -0.349 176.964 177.300 0.021 0.000 1.223 188 P CA -0.257 62.907 63.100 0.105 0.000 0.785 188 P CB 0.317 32.069 31.700 0.086 0.000 0.923 189 V N 2.878 122.678 119.914 -0.189 0.000 2.493 189 V HA -0.043 4.076 4.120 -0.002 0.000 0.292 189 V C 1.349 177.365 176.094 -0.131 0.000 1.016 189 V CA 0.963 63.019 62.300 -0.407 0.000 1.097 189 V CB -0.307 31.224 31.823 -0.487 0.000 0.947 189 V HN 0.543 nan 8.190 nan 0.000 0.479 190 D N 3.104 123.453 120.400 -0.086 0.000 2.277 190 D HA 0.151 4.789 4.640 -0.002 0.000 0.209 190 D C 0.173 176.499 176.300 0.043 0.000 0.970 190 D CA 0.663 54.678 54.000 0.025 0.000 0.874 190 D CB 0.772 41.531 40.800 -0.068 0.000 0.982 190 D HN 0.368 nan 8.370 nan 0.000 0.504 191 L N 0.782 121.950 121.223 -0.092 0.000 2.505 191 L HA 0.354 4.693 4.340 -0.002 0.000 0.266 191 L C -1.566 175.264 176.870 -0.067 0.000 0.954 191 L CA -0.696 54.115 54.840 -0.047 0.000 0.852 191 L CB 2.311 44.273 42.059 -0.162 0.000 1.282 191 L HN -0.352 nan 8.230 nan 0.000 0.403 192 V N 6.255 126.139 119.914 -0.050 0.000 2.417 192 V HA 0.547 4.665 4.120 -0.002 0.000 0.291 192 V C 0.014 176.052 176.094 -0.094 0.000 1.024 192 V CA -0.350 61.915 62.300 -0.058 0.000 0.861 192 V CB 1.612 33.407 31.823 -0.048 0.000 0.985 192 V HN 0.625 nan 8.190 nan 0.000 0.436 193 I N 5.033 125.543 120.570 -0.101 0.000 2.404 193 I HA 0.595 4.764 4.170 -0.002 0.000 0.293 193 I C -0.011 176.015 176.117 -0.153 0.000 0.992 193 I CA -0.590 60.657 61.300 -0.088 0.000 1.149 193 I CB 1.772 39.690 38.000 -0.136 0.000 1.315 193 I HN 0.539 nan 8.210 nan 0.000 0.446 194 R N 4.581 124.997 120.500 -0.140 0.000 2.409 194 R HA 0.463 4.801 4.340 -0.002 0.000 0.313 194 R C -0.417 175.916 176.300 0.055 0.000 0.953 194 R CA -0.397 55.676 56.100 -0.046 0.000 0.849 194 R CB 1.405 31.779 30.300 0.123 0.000 1.171 194 R HN 0.816 nan 8.270 nan 0.000 0.458 195 T N 0.373 114.935 114.554 0.014 0.000 2.847 195 T HA 0.515 4.864 4.350 -0.002 0.000 0.279 195 T C 1.100 175.877 174.700 0.127 0.000 0.984 195 T CA 0.287 62.456 62.100 0.116 0.000 0.988 195 T CB 1.557 70.526 68.868 0.169 0.000 1.040 195 T HN 0.824 nan 8.240 nan 0.000 0.528 196 G N -0.694 108.194 108.800 0.148 0.000 2.194 196 G HA2 0.150 4.108 3.960 -0.002 0.000 0.236 196 G HA3 0.150 4.108 3.960 -0.002 0.000 0.236 196 G C 1.183 176.145 174.900 0.103 0.000 0.987 196 G CA 0.540 45.710 45.100 0.118 0.000 0.635 196 G HN 2.332 nan 8.290 nan 0.000 0.520 197 G N -0.961 107.923 108.800 0.140 0.000 2.268 197 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.240 197 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.240 197 G C 0.159 175.069 174.900 0.017 0.000 1.010 197 G CA 0.929 46.087 45.100 0.097 0.000 0.618 197 G HN 1.052 nan 8.290 nan 0.000 0.516 198 E N 0.654 120.884 120.200 0.051 0.000 2.343 198 E HA 0.394 4.743 4.350 -0.002 0.000 0.269 198 E C -0.285 176.373 176.600 0.096 0.000 1.047 198 E CA -0.255 56.125 56.400 -0.034 0.000 0.874 198 E CB 0.364 30.061 29.700 -0.005 0.000 1.033 198 E HN 0.664 nan 8.360 nan 0.000 0.409 199 H N 2.125 121.022 119.070 -0.289 0.000 2.375 199 H HA 0.332 4.887 4.556 -0.003 0.000 0.230 199 H C -0.092 174.993 175.328 -0.404 0.000 1.511 199 H CA -0.305 55.296 56.048 -0.745 0.000 1.215 199 H CB 0.436 29.735 29.762 -0.773 0.000 1.580 199 H HN 0.031 nan 8.280 nan 0.000 0.537 200 R N 0.999 121.521 120.500 0.036 0.000 2.808 200 R HA 0.290 4.629 4.340 -0.002 0.000 0.272 200 R C 0.729 177.179 176.300 0.251 0.000 0.995 200 R CA -0.713 55.453 56.100 0.110 0.000 0.917 200 R CB 2.050 32.392 30.300 0.071 0.000 1.217 200 R HN 0.324 nan 8.270 nan 0.000 0.471 201 I N -2.153 118.553 120.570 0.226 0.000 3.968 201 I HA 0.183 4.351 4.170 -0.002 0.000 0.328 201 I C -0.220 176.046 176.117 0.248 0.000 1.290 201 I CA -0.327 61.127 61.300 0.256 0.000 1.163 201 I CB 0.606 38.742 38.000 0.227 0.000 1.024 201 I HN 0.444 nan 8.210 nan 0.000 0.413 202 S N 3.241 119.059 115.700 0.196 0.000 3.550 202 S HA -0.262 4.206 4.470 -0.002 0.000 0.372 202 S C 0.582 175.352 174.600 0.283 0.000 0.966 202 S CA 1.126 59.446 58.200 0.201 0.000 1.229 202 S CB -1.997 61.307 63.200 0.173 0.000 0.917 202 S HN 0.907 nan 8.310 nan 0.000 0.496 203 N N -0.920 117.920 118.700 0.233 0.000 2.747 203 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 203 N C -0.744 174.959 175.510 0.321 0.000 1.107 203 N CA 1.056 54.250 53.050 0.241 0.000 0.707 203 N CB -1.439 37.180 38.487 0.219 0.000 1.054 203 N HN 0.608 nan 8.380 nan 0.000 0.555 204 F N 1.421 121.394 119.950 0.039 0.000 2.388 204 F HA 0.464 4.989 4.527 -0.003 0.000 0.358 204 F C 0.931 176.717 175.800 -0.023 0.000 1.122 204 F CA -0.949 56.940 58.000 -0.184 0.000 1.056 204 F CB 0.295 39.038 39.000 -0.429 0.000 1.155 204 F HN 0.145 nan 8.300 nan 0.000 0.461 205 L N 7.495 128.669 121.223 -0.081 0.000 3.742 205 L HA -0.358 3.981 4.340 -0.002 0.000 0.431 205 L C 1.304 178.168 176.870 -0.011 0.000 1.220 205 L CA 0.070 54.808 54.840 -0.170 0.000 0.863 205 L CB -1.509 40.135 42.059 -0.691 0.000 1.751 205 L HN 0.727 nan 8.230 nan 0.000 0.922 206 L N -0.623 120.662 121.223 0.104 0.000 1.997 206 L HA -0.270 4.068 4.340 -0.002 0.000 0.216 206 L C 2.338 179.278 176.870 0.116 0.000 1.074 206 L CA 2.629 57.530 54.840 0.101 0.000 0.763 206 L CB -0.501 41.637 42.059 0.131 0.000 0.890 206 L HN 0.688 nan 8.230 nan 0.000 0.434 207 W N 1.348 122.644 121.300 -0.007 0.000 2.355 207 W HA -0.211 4.448 4.660 -0.002 0.000 0.309 207 W C 2.297 178.805 176.519 -0.018 0.000 1.206 207 W CA 1.620 58.961 57.345 -0.006 0.000 1.284 207 W CB -0.125 29.342 29.460 0.012 0.000 1.145 207 W HN 0.260 nan 8.180 nan 0.000 0.502 208 Q N 0.557 120.491 119.800 0.222 0.000 2.369 208 Q HA -0.080 4.259 4.340 -0.002 0.000 0.206 208 Q C 1.753 177.715 176.000 -0.064 0.000 0.963 208 Q CA 1.526 57.379 55.803 0.083 0.000 0.894 208 Q CB -0.547 28.215 28.738 0.041 0.000 0.965 208 Q HN 0.589 nan 8.270 nan 0.000 0.475 209 I N -4.219 116.292 120.570 -0.099 0.000 3.855 209 I HA 0.412 4.580 4.170 -0.002 0.000 0.327 209 I C 1.496 177.535 176.117 -0.130 0.000 1.359 209 I CA -0.107 61.123 61.300 -0.116 0.000 1.142 209 I CB 0.016 37.945 38.000 -0.119 0.000 1.041 209 I HN -0.062 nan 8.210 nan 0.000 0.403 210 A N 1.368 124.077 122.820 -0.185 0.000 1.958 210 A HA -0.220 4.099 4.320 -0.002 0.000 0.221 210 A C 1.554 178.807 177.584 -0.551 0.000 1.178 210 A CA 1.894 53.712 52.037 -0.364 0.000 0.642 210 A CB -0.855 17.919 19.000 -0.377 0.000 0.816 210 A HN 0.680 nan 8.150 nan 0.000 0.453 211 Y N -1.583 118.675 120.300 -0.070 0.000 2.682 211 Y HA 0.558 5.107 4.550 -0.002 0.000 0.251 211 Y C 0.994 176.893 175.900 -0.003 0.000 1.172 211 Y CA -0.515 57.565 58.100 -0.035 0.000 1.186 211 Y CB -0.059 38.381 38.460 -0.033 0.000 1.216 211 Y HN 0.353 nan 8.280 nan 0.000 0.540 212 A N 0.328 123.184 122.820 0.060 0.000 2.371 212 A HA 0.317 4.635 4.320 -0.002 0.000 0.257 212 A C 0.304 177.939 177.584 0.084 0.000 1.089 212 A CA -0.471 51.607 52.037 0.069 0.000 0.794 212 A CB 0.357 19.347 19.000 -0.016 0.000 1.029 212 A HN 0.151 nan 8.150 nan 0.000 0.488 213 E N 0.701 120.994 120.200 0.156 0.000 2.373 213 E HA 0.328 4.677 4.350 -0.002 0.000 0.267 213 E C -0.771 175.876 176.600 0.078 0.000 1.032 213 E CA 0.198 56.687 56.400 0.149 0.000 0.889 213 E CB 0.883 30.758 29.700 0.291 0.000 0.984 213 E HN 0.500 nan 8.360 nan 0.000 0.425 214 L N 3.209 124.448 121.223 0.026 0.000 2.341 214 L HA 0.400 4.738 4.340 -0.002 0.000 0.278 214 L C -0.737 176.024 176.870 -0.182 0.000 1.005 214 L CA -1.014 53.745 54.840 -0.135 0.000 0.818 214 L CB 1.051 43.050 42.059 -0.099 0.000 1.259 214 L HN 0.473 nan 8.230 nan 0.000 0.418 215 Y N 3.390 123.383 120.300 -0.513 0.000 2.329 215 Y HA 0.567 5.117 4.550 -0.000 0.000 0.328 215 Y C -1.436 174.124 175.900 -0.567 0.000 0.992 215 Y CA -0.746 57.140 58.100 -0.357 0.000 1.151 215 Y CB 1.258 39.644 38.460 -0.124 0.000 1.150 215 Y HN 0.303 nan 8.280 nan 0.000 0.450 216 F N 3.622 123.306 119.950 -0.442 0.000 2.469 216 F HA 0.613 5.140 4.527 0.000 0.000 0.332 216 F C 0.263 175.838 175.800 -0.375 0.000 1.103 216 F CA -0.704 57.118 58.000 -0.296 0.000 0.979 216 F CB 2.243 41.028 39.000 -0.357 0.000 1.137 216 F HN 0.387 nan 8.300 nan 0.000 0.463 217 T N 0.844 115.419 114.554 0.034 0.000 2.893 217 T HA 0.277 4.625 4.350 -0.002 0.000 0.293 217 T C 0.205 174.999 174.700 0.157 0.000 1.027 217 T CA -0.682 61.457 62.100 0.066 0.000 0.988 217 T CB 1.166 70.153 68.868 0.198 0.000 1.043 217 T HN 0.531 nan 8.240 nan 0.000 0.461 218 D N 1.911 122.393 120.400 0.136 0.000 2.347 218 D HA 0.075 4.714 4.640 -0.002 0.000 0.215 218 D C 0.944 177.328 176.300 0.141 0.000 0.976 218 D CA 0.429 54.507 54.000 0.130 0.000 0.884 218 D CB 0.009 40.867 40.800 0.097 0.000 0.915 218 D HN 0.337 nan 8.370 nan 0.000 0.526 219 V N 2.010 122.023 119.914 0.164 0.000 2.694 219 V HA -0.091 4.028 4.120 -0.002 0.000 0.306 219 V C 0.837 177.049 176.094 0.198 0.000 1.054 219 V CA 0.100 62.508 62.300 0.180 0.000 1.161 219 V CB 0.462 32.415 31.823 0.216 0.000 0.916 219 V HN 0.035 nan 8.190 nan 0.000 0.490 220 L N 4.967 126.299 121.223 0.181 0.000 2.375 220 L HA 0.175 4.513 4.340 -0.002 0.000 0.271 220 L C 1.362 178.296 176.870 0.107 0.000 1.107 220 L CA -0.271 54.672 54.840 0.172 0.000 0.806 220 L CB 0.688 42.891 42.059 0.241 0.000 1.146 220 L HN 0.848 nan 8.230 nan 0.000 0.447 221 W N 3.962 125.203 121.300 -0.098 0.000 2.304 221 W HA -0.148 4.510 4.660 -0.003 0.000 0.315 221 W C -0.921 175.456 176.519 -0.236 0.000 1.233 221 W CA 1.504 58.747 57.345 -0.170 0.000 1.261 221 W CB -0.829 28.500 29.460 -0.218 0.000 1.150 221 W HN 0.479 nan 8.180 nan 0.000 0.494 222 P HA -0.110 nan 4.420 nan 0.000 0.225 222 P C 0.695 177.562 177.300 -0.722 0.000 1.148 222 P CA 1.766 64.243 63.100 -1.037 0.000 0.779 222 P CB -0.279 30.251 31.700 -1.950 0.000 0.780 223 D N -2.098 118.061 120.400 -0.402 0.000 2.350 223 D HA 0.029 4.668 4.640 -0.002 0.000 0.213 223 D C 0.312 176.528 176.300 -0.139 0.000 1.031 223 D CA -0.099 53.819 54.000 -0.136 0.000 0.861 223 D CB -0.320 40.523 40.800 0.071 0.000 0.926 223 D HN 0.164 nan 8.370 nan 0.000 0.520 224 F N 3.188 122.891 119.950 -0.412 0.000 2.571 224 F HA 0.086 4.611 4.527 -0.003 0.000 0.384 224 F C 0.508 176.097 175.800 -0.352 0.000 1.058 224 F CA -0.409 57.372 58.000 -0.364 0.000 1.200 224 F CB 0.399 39.102 39.000 -0.495 0.000 1.077 224 F HN -0.139 nan 8.300 nan 0.000 0.558 225 D N 2.666 122.672 120.400 -0.656 0.000 2.727 225 D HA 0.240 4.878 4.640 -0.002 0.000 0.264 225 D C 0.495 176.462 176.300 -0.556 0.000 1.101 225 D CA -0.534 53.197 54.000 -0.449 0.000 1.122 225 D CB 0.433 41.082 40.800 -0.252 0.000 1.390 225 D HN 0.383 nan 8.370 nan 0.000 0.606 226 E N -0.857 119.154 120.200 -0.316 0.000 2.110 226 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 226 E C 1.806 178.159 176.600 -0.413 0.000 0.988 226 E CA 1.393 57.574 56.400 -0.365 0.000 0.804 226 E CB -0.096 29.596 29.700 -0.013 0.000 0.745 226 E HN 0.349 nan 8.360 nan 0.000 0.458 227 Q N 0.586 120.228 119.800 -0.263 0.000 2.167 227 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 227 Q C 1.336 177.183 176.000 -0.255 0.000 0.970 227 Q CA 1.033 56.724 55.803 -0.187 0.000 0.855 227 Q CB -0.111 28.561 28.738 -0.110 0.000 0.911 227 Q HN 0.399 nan 8.270 nan 0.000 0.438 228 D N -0.058 120.080 120.400 -0.436 0.000 2.149 228 D HA -0.093 4.546 4.640 -0.002 0.000 0.201 228 D C 1.670 177.691 176.300 -0.465 0.000 0.972 228 D CA 0.525 54.236 54.000 -0.483 0.000 0.835 228 D CB -0.206 40.089 40.800 -0.842 0.000 0.966 228 D HN 0.105 nan 8.370 nan 0.000 0.476 229 F N 1.917 121.333 119.950 -0.890 0.000 2.113 229 F HA -0.138 4.388 4.527 -0.002 0.000 0.297 229 F C 2.416 177.924 175.800 -0.486 0.000 1.103 229 F CA 1.149 58.770 58.000 -0.632 0.000 1.248 229 F CB -0.400 37.952 39.000 -1.080 0.000 0.999 229 F HN -0.158 nan 8.300 nan 0.000 0.475 230 E N -0.050 119.976 120.200 -0.291 0.000 2.118 230 E HA -0.136 4.212 4.350 -0.002 0.000 0.195 230 E C 2.441 179.053 176.600 0.020 0.000 0.992 230 E CA 1.643 58.052 56.400 0.015 0.000 0.804 230 E CB -1.027 28.713 29.700 0.068 0.000 0.741 230 E HN 0.376 nan 8.360 nan 0.000 0.458 231 G N 0.121 108.898 108.800 -0.038 0.000 2.440 231 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 231 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 231 G C 1.710 176.539 174.900 -0.118 0.000 1.154 231 G CA 1.184 46.276 45.100 -0.013 0.000 0.767 231 G HN 0.466 nan 8.290 nan 0.000 0.552 232 A N 0.435 123.070 122.820 -0.308 0.000 1.930 232 A HA 0.163 4.481 4.320 -0.002 0.000 0.217 232 A C 2.424 179.869 177.584 -0.231 0.000 1.175 232 A CA 1.082 52.648 52.037 -0.785 0.000 0.627 232 A CB -0.344 18.233 19.000 -0.705 0.000 0.815 232 A HN 0.349 nan 8.150 nan 0.000 0.443 233 L N -0.210 121.026 121.223 0.023 0.000 2.083 233 L HA -0.188 4.150 4.340 -0.002 0.000 0.209 233 L C 2.105 179.087 176.870 0.186 0.000 1.083 233 L CA 1.163 56.093 54.840 0.151 0.000 0.752 233 L CB -0.639 41.538 42.059 0.197 0.000 0.899 233 L HN 0.384 nan 8.230 nan 0.000 0.433 234 N N 0.324 119.090 118.700 0.111 0.000 2.270 234 N HA -0.097 4.642 4.740 -0.002 0.000 0.181 234 N C 1.875 177.447 175.510 0.103 0.000 1.016 234 N CA 1.361 54.476 53.050 0.109 0.000 0.870 234 N CB -0.221 38.315 38.487 0.082 0.000 0.979 234 N HN 0.270 nan 8.380 nan 0.000 0.431 235 A N 0.425 123.298 122.820 0.088 0.000 1.930 235 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 235 A C 2.070 179.721 177.584 0.111 0.000 1.175 235 A CA 0.735 52.845 52.037 0.121 0.000 0.627 235 A CB -0.830 18.300 19.000 0.217 0.000 0.815 235 A HN 0.272 nan 8.150 nan 0.000 0.443 236 F N 1.049 120.994 119.950 -0.008 0.000 2.075 236 F HA -0.053 4.473 4.527 -0.003 0.000 0.297 236 F C 2.536 178.325 175.800 -0.018 0.000 1.113 236 F CA 1.323 59.322 58.000 -0.002 0.000 1.218 236 F CB -0.502 38.505 39.000 0.011 0.000 0.984 236 F HN 0.245 nan 8.300 nan 0.000 0.472 237 A N 0.563 123.451 122.820 0.112 0.000 1.908 237 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 237 A C 1.990 179.500 177.584 -0.123 0.000 1.181 237 A CA 2.132 54.188 52.037 0.032 0.000 0.627 237 A CB -0.942 18.158 19.000 0.166 0.000 0.818 237 A HN 0.560 nan 8.150 nan 0.000 0.445 238 N N -0.768 117.894 118.700 -0.064 0.000 2.416 238 N HA -0.000 4.738 4.740 -0.002 0.000 0.177 238 N C 0.999 176.431 175.510 -0.130 0.000 1.036 238 N CA 0.390 53.399 53.050 -0.069 0.000 0.901 238 N CB -0.130 38.355 38.487 -0.004 0.000 0.976 238 N HN 0.333 nan 8.380 nan 0.000 0.444 239 R N 0.000 120.397 120.500 -0.171 0.000 2.786 239 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 239 R CA 0.000 55.994 56.100 -0.176 0.000 0.921 239 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 239 R HN 0.000 nan 8.270 nan 0.000 0.535