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 3dek_1_C DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIE TDXXXXXXXX DATA SEQUENCE XHKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.282 176.300 -0.030 0.000 2.045 34 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 34 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 35 N N -0.386 118.303 118.700 -0.018 0.000 2.236 35 N HA 0.111 4.851 4.740 -0.001 0.000 0.196 35 N C 0.062 175.549 175.510 -0.039 0.000 1.114 35 N CA 0.003 53.040 53.050 -0.022 0.000 0.859 35 N CB 0.839 39.333 38.487 0.012 0.000 0.982 35 N HN 0.109 nan 8.380 nan 0.000 0.493 36 S N -0.961 114.723 115.700 -0.027 0.000 2.570 36 S HA 0.453 4.922 4.470 -0.001 0.000 0.286 36 S C -0.823 173.752 174.600 -0.041 0.000 1.099 36 S CA -0.969 57.231 58.200 0.000 0.000 0.913 36 S CB 1.038 64.344 63.200 0.175 0.000 1.085 36 S HN 0.004 nan 8.310 nan 0.000 0.480 37 Y N 1.325 121.659 120.300 0.056 0.000 2.457 37 Y HA 0.275 4.825 4.550 -0.001 0.000 0.341 37 Y C 1.171 177.115 175.900 0.074 0.000 1.240 37 Y CA 0.134 58.262 58.100 0.047 0.000 1.437 37 Y CB 0.579 39.040 38.460 0.002 0.000 1.328 37 Y HN 0.625 nan 8.280 nan 0.000 0.588 38 K N 2.822 123.401 120.400 0.299 0.000 2.349 38 K HA 0.132 4.452 4.320 -0.001 0.000 0.288 38 K C -0.128 176.653 176.600 0.301 0.000 1.058 38 K CA -0.062 56.381 56.287 0.260 0.000 0.953 38 K CB 0.288 32.964 32.500 0.292 0.000 0.997 38 K HN 0.622 nan 8.250 nan 0.000 0.477 39 M N 2.949 122.671 119.600 0.202 0.000 2.502 39 M HA 0.008 4.488 4.480 -0.001 0.000 0.351 39 M C 0.048 176.437 176.300 0.148 0.000 1.118 39 M CA 0.143 55.542 55.300 0.164 0.000 0.952 39 M CB 0.323 32.977 32.600 0.090 0.000 1.424 39 M HN 0.549 nan 8.290 nan 0.000 0.529 40 D N -0.877 119.604 120.400 0.134 0.000 2.402 40 D HA 0.000 4.640 4.640 -0.001 0.000 0.216 40 D C 0.124 176.443 176.300 0.032 0.000 1.128 40 D CA -0.252 53.780 54.000 0.054 0.000 0.833 40 D CB -0.215 40.581 40.800 -0.007 0.000 0.971 40 D HN 0.098 nan 8.370 nan 0.000 0.503 41 Y N 1.674 121.976 120.300 0.003 0.000 2.546 41 Y HA 0.049 4.598 4.550 -0.001 0.000 0.351 41 Y C -0.619 175.276 175.900 -0.009 0.000 1.266 41 Y CA -0.944 57.156 58.100 0.000 0.000 1.487 41 Y CB -0.069 38.393 38.460 0.004 0.000 1.365 41 Y HN -0.090 nan 8.280 nan 0.000 0.642 42 P HA -0.132 nan 4.420 nan 0.000 0.220 42 P C -0.611 176.722 177.300 0.054 0.000 1.148 42 P CA 1.424 64.569 63.100 0.075 0.000 0.803 42 P CB 0.407 32.144 31.700 0.061 0.000 0.782 43 E N -1.392 118.846 120.200 0.063 0.000 2.248 43 E HA 0.266 4.616 4.350 -0.001 0.000 0.267 43 E C 1.008 177.576 176.600 -0.053 0.000 0.877 43 E CA -0.737 55.662 56.400 -0.002 0.000 0.759 43 E CB 1.405 31.104 29.700 -0.002 0.000 1.182 43 E HN -0.241 nan 8.360 nan 0.000 0.418 44 M N 1.094 120.590 119.600 -0.172 0.000 2.149 44 M HA 0.001 4.481 4.480 -0.001 0.000 0.261 44 M C 0.925 177.018 176.300 -0.345 0.000 1.064 44 M CA 1.605 56.681 55.300 -0.374 0.000 1.102 44 M CB -1.008 31.117 32.600 -0.791 0.000 1.369 44 M HN 0.816 nan 8.290 nan 0.000 0.408 45 G N -0.041 108.645 108.800 -0.190 0.000 2.354 45 G HA2 0.143 4.103 3.960 -0.001 0.000 0.582 45 G HA3 0.143 4.103 3.960 -0.001 0.000 0.582 45 G C -1.427 173.592 174.900 0.199 0.000 1.316 45 G CA -0.691 44.445 45.100 0.060 0.000 0.995 45 G HN 0.367 nan 8.290 nan 0.000 0.573 46 L N -1.905 119.484 121.223 0.276 0.000 2.343 46 L HA 0.851 5.190 4.340 -0.001 0.000 0.275 46 L C 0.613 177.515 176.870 0.053 0.000 1.056 46 L CA -1.154 53.814 54.840 0.214 0.000 0.804 46 L CB 1.609 43.794 42.059 0.209 0.000 1.203 46 L HN 1.068 nan 8.230 nan 0.000 0.440 47 C N 4.933 124.179 119.300 -0.088 0.000 2.294 47 C HA 0.631 5.091 4.460 -0.001 0.000 0.319 47 C C -0.152 174.629 174.990 -0.348 0.000 1.164 47 C CA -0.622 58.129 59.018 -0.446 0.000 1.497 47 C CB -0.906 26.470 27.740 -0.607 0.000 2.061 47 C HN 0.659 nan 8.230 nan 0.000 0.438 48 I N 6.966 127.308 120.570 -0.380 0.000 2.371 48 I HA 0.344 4.513 4.170 -0.001 0.000 0.290 48 I C 0.303 176.270 176.117 -0.251 0.000 1.028 48 I CA -0.268 60.907 61.300 -0.208 0.000 1.345 48 I CB 0.786 38.748 38.000 -0.063 0.000 1.407 48 I HN 0.559 nan 8.210 nan 0.000 0.501 49 I N 7.398 127.870 120.570 -0.164 0.000 2.382 49 I HA 0.396 4.566 4.170 -0.001 0.000 0.286 49 I C -0.104 175.973 176.117 -0.067 0.000 1.002 49 I CA -0.431 60.786 61.300 -0.138 0.000 1.135 49 I CB 1.589 39.510 38.000 -0.132 0.000 1.288 49 I HN 0.319 nan 8.210 nan 0.000 0.448 50 I N 6.281 126.826 120.570 -0.042 0.000 2.321 50 I HA 0.256 4.425 4.170 -0.001 0.000 0.291 50 I C 0.091 176.205 176.117 -0.004 0.000 0.998 50 I CA -0.222 61.073 61.300 -0.008 0.000 1.227 50 I CB 0.959 38.973 38.000 0.023 0.000 1.368 50 I HN 0.615 nan 8.210 nan 0.000 0.466 51 N N 6.213 124.905 118.700 -0.014 0.000 2.746 51 N HA 0.227 4.967 4.740 -0.001 0.000 0.250 51 N C -1.123 174.362 175.510 -0.041 0.000 1.146 51 N CA -0.524 52.516 53.050 -0.016 0.000 0.828 51 N CB 0.604 39.080 38.487 -0.019 0.000 1.158 51 N HN 0.520 nan 8.380 nan 0.000 0.519 52 N N 2.635 121.311 118.700 -0.040 0.000 2.420 52 N HA 0.089 4.829 4.740 -0.001 0.000 0.249 52 N C 0.605 176.027 175.510 -0.147 0.000 1.033 52 N CA -0.096 52.859 53.050 -0.158 0.000 0.944 52 N CB 2.045 40.438 38.487 -0.158 0.000 1.113 52 N HN 0.594 nan 8.380 nan 0.000 0.502 53 K N 1.805 122.089 120.400 -0.193 0.000 2.240 53 K HA 0.211 4.531 4.320 -0.001 0.000 0.202 53 K C -0.318 176.251 176.600 -0.052 0.000 1.053 53 K CA 0.410 56.661 56.287 -0.059 0.000 0.973 53 K CB 0.423 32.905 32.500 -0.030 0.000 0.924 53 K HN 0.372 nan 8.250 nan 0.000 0.477 54 N N 0.471 119.031 118.700 -0.235 0.000 2.362 54 N HA 0.242 4.982 4.740 -0.001 0.000 0.298 54 N C -1.388 173.937 175.510 -0.307 0.000 1.048 54 N CA -0.301 52.688 53.050 -0.102 0.000 0.858 54 N CB 1.367 39.833 38.487 -0.034 0.000 1.218 54 N HN -0.072 nan 8.380 nan 0.000 0.488 55 F N 0.151 120.173 119.950 0.119 0.000 2.522 55 F HA 0.308 4.835 4.527 -0.001 0.000 0.324 55 F C 1.215 177.133 175.800 0.197 0.000 1.077 55 F CA -0.740 57.360 58.000 0.168 0.000 0.944 55 F CB 0.886 39.963 39.000 0.128 0.000 1.175 55 F HN 0.233 nan 8.300 nan 0.000 0.468 56 H N 3.093 122.267 119.070 0.173 0.000 3.034 56 H HA 0.006 4.561 4.556 -0.001 0.000 0.324 56 H C 0.772 176.162 175.328 0.103 0.000 1.015 56 H CA -0.165 55.947 56.048 0.106 0.000 1.429 56 H CB 1.035 30.851 29.762 0.089 0.000 1.429 56 H HN 0.476 nan 8.280 nan 0.000 0.585 57 K N 2.053 122.541 120.400 0.147 0.000 2.360 57 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 57 K C 2.116 178.766 176.600 0.084 0.000 1.046 57 K CA 1.104 57.446 56.287 0.092 0.000 0.940 57 K CB -0.108 32.420 32.500 0.046 0.000 0.748 57 K HN 0.628 nan 8.250 nan 0.000 0.465 58 S N 0.294 116.063 115.700 0.116 0.000 2.383 58 S HA -0.131 4.339 4.470 -0.001 0.000 0.227 58 S C 2.095 176.735 174.600 0.067 0.000 1.026 58 S CA 1.766 60.019 58.200 0.089 0.000 0.981 58 S CB -0.611 62.654 63.200 0.108 0.000 0.818 58 S HN 0.413 nan 8.310 nan 0.000 0.472 59 T N -2.322 112.284 114.554 0.086 0.000 2.995 59 T HA 0.326 4.676 4.350 -0.001 0.000 0.269 59 T C 1.835 176.506 174.700 -0.048 0.000 1.091 59 T CA 1.159 63.276 62.100 0.029 0.000 1.128 59 T CB -0.974 67.925 68.868 0.052 0.000 0.891 59 T HN 1.352 nan 8.240 nan 0.000 0.492 60 G N 1.321 110.106 108.800 -0.025 0.000 2.184 60 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 60 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 60 G C 0.078 174.894 174.900 -0.140 0.000 0.975 60 G CA 0.428 45.488 45.100 -0.067 0.000 0.642 60 G HN 0.604 nan 8.290 nan 0.000 0.536 61 M N 1.898 121.387 119.600 -0.186 0.000 2.233 61 M HA 0.388 4.868 4.480 -0.001 0.000 0.350 61 M C 1.359 177.561 176.300 -0.164 0.000 1.176 61 M CA 0.385 55.451 55.300 -0.390 0.000 1.150 61 M CB 0.830 32.983 32.600 -0.745 0.000 1.530 61 M HN 0.397 nan 8.290 nan 0.000 0.459 62 T N -0.454 113.996 114.554 -0.173 0.000 2.882 62 T HA 0.233 4.583 4.350 -0.001 0.000 0.287 62 T C 0.280 175.131 174.700 0.253 0.000 1.014 62 T CA -0.971 61.155 62.100 0.044 0.000 1.049 62 T CB 1.262 70.128 68.868 -0.003 0.000 1.001 62 T HN 0.608 nan 8.240 nan 0.000 0.525 63 S N 0.221 116.044 115.700 0.204 0.000 2.531 63 S HA 0.207 4.676 4.470 -0.001 0.000 0.279 63 S C 0.506 175.205 174.600 0.165 0.000 1.305 63 S CA -0.763 57.572 58.200 0.226 0.000 1.058 63 S CB -0.161 63.122 63.200 0.139 0.000 0.899 63 S HN 0.617 nan 8.310 nan 0.000 0.493 64 R N 3.563 124.157 120.500 0.157 0.000 4.071 64 R HA 0.157 4.496 4.340 -0.001 0.000 0.220 64 R C -0.014 176.318 176.300 0.053 0.000 1.614 64 R CA -0.200 55.931 56.100 0.053 0.000 1.505 64 R CB -0.043 30.248 30.300 -0.016 0.000 1.384 64 R HN 0.511 nan 8.270 nan 0.000 0.758 65 S N 0.544 116.280 115.700 0.061 0.000 2.626 65 S HA 0.103 4.573 4.470 -0.001 0.000 0.303 65 S C 1.464 176.096 174.600 0.054 0.000 1.256 65 S CA 0.708 58.942 58.200 0.056 0.000 1.069 65 S CB 0.874 64.109 63.200 0.059 0.000 0.807 65 S HN 0.880 nan 8.310 nan 0.000 0.500 66 G N 2.211 111.041 108.800 0.049 0.000 2.175 66 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.244 66 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.244 66 G C 0.856 175.784 174.900 0.046 0.000 0.982 66 G CA 0.516 45.648 45.100 0.052 0.000 0.641 66 G HN 0.763 nan 8.290 nan 0.000 0.527 67 T N 0.123 114.699 114.554 0.035 0.000 2.881 67 T HA -0.040 4.310 4.350 -0.001 0.000 0.270 67 T C 1.990 176.704 174.700 0.023 0.000 1.068 67 T CA 2.022 64.138 62.100 0.027 0.000 1.131 67 T CB -0.342 68.537 68.868 0.018 0.000 0.871 67 T HN 0.399 nan 8.240 nan 0.000 0.479 68 D N 0.661 121.073 120.400 0.020 0.000 2.218 68 D HA -0.064 4.575 4.640 -0.001 0.000 0.204 68 D C 2.148 178.460 176.300 0.020 0.000 0.976 68 D CA 0.732 54.741 54.000 0.015 0.000 0.853 68 D CB -0.230 40.577 40.800 0.013 0.000 0.939 68 D HN 0.342 nan 8.370 nan 0.000 0.481 69 V N 1.535 121.467 119.914 0.030 0.000 2.343 69 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 69 V C 1.981 178.095 176.094 0.034 0.000 1.051 69 V CA 1.655 63.976 62.300 0.035 0.000 1.036 69 V CB -0.321 31.532 31.823 0.050 0.000 0.654 69 V HN 0.048 nan 8.190 nan 0.000 0.451 70 D N 0.340 120.761 120.400 0.035 0.000 2.097 70 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 70 D C 2.275 178.587 176.300 0.020 0.000 0.984 70 D CA 1.656 55.675 54.000 0.032 0.000 0.826 70 D CB -0.392 40.430 40.800 0.038 0.000 0.973 70 D HN 0.402 nan 8.370 nan 0.000 0.460 71 A N 1.151 123.979 122.820 0.013 0.000 1.883 71 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 71 A C 2.301 179.888 177.584 0.005 0.000 1.186 71 A CA 2.547 54.585 52.037 0.002 0.000 0.624 71 A CB -0.827 18.170 19.000 -0.004 0.000 0.822 71 A HN 0.245 nan 8.150 nan 0.000 0.444 72 A N -0.335 122.490 122.820 0.009 0.000 2.015 72 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 72 A C 1.969 179.559 177.584 0.010 0.000 1.163 72 A CA 1.923 53.965 52.037 0.009 0.000 0.646 72 A CB -0.614 18.392 19.000 0.009 0.000 0.806 72 A HN 0.573 nan 8.150 nan 0.000 0.448 73 N N 0.080 118.788 118.700 0.013 0.000 2.171 73 N HA -0.024 4.716 4.740 -0.001 0.000 0.184 73 N C 1.481 176.999 175.510 0.013 0.000 1.021 73 N CA 1.309 54.363 53.050 0.007 0.000 0.854 73 N CB -0.360 38.133 38.487 0.009 0.000 0.994 73 N HN 0.448 nan 8.380 nan 0.000 0.426 74 L N 0.033 121.278 121.223 0.037 0.000 2.156 74 L HA 0.059 4.399 4.340 -0.001 0.000 0.208 74 L C 2.622 179.565 176.870 0.122 0.000 1.095 74 L CA 0.502 55.406 54.840 0.106 0.000 0.770 74 L CB -0.297 41.809 42.059 0.079 0.000 0.914 74 L HN 0.145 nan 8.230 nan 0.000 0.439 75 R N 0.369 120.897 120.500 0.047 0.000 2.082 75 R HA -0.248 4.091 4.340 -0.001 0.000 0.234 75 R C 2.239 178.564 176.300 0.042 0.000 1.136 75 R CA 2.106 58.227 56.100 0.035 0.000 0.935 75 R CB -0.089 30.218 30.300 0.011 0.000 0.842 75 R HN 0.232 nan 8.270 nan 0.000 0.430 76 E N -0.606 119.605 120.200 0.018 0.000 2.023 76 E HA -0.156 4.194 4.350 -0.001 0.000 0.196 76 E C 1.803 178.388 176.600 -0.026 0.000 1.003 76 E CA 2.357 58.756 56.400 -0.003 0.000 0.809 76 E CB -0.208 29.483 29.700 -0.015 0.000 0.755 76 E HN 0.260 nan 8.360 nan 0.000 0.449 77 T N -0.308 114.211 114.554 -0.057 0.000 2.684 77 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 77 T C 1.442 175.971 174.700 -0.285 0.000 1.036 77 T CA 1.515 63.504 62.100 -0.185 0.000 1.148 77 T CB -0.425 68.294 68.868 -0.247 0.000 0.863 77 T HN 0.141 nan 8.240 nan 0.000 0.436 78 F N 0.864 120.725 119.950 -0.148 0.000 2.367 78 F HA 0.166 4.693 4.527 -0.001 0.000 0.298 78 F C 2.583 178.378 175.800 -0.009 0.000 1.094 78 F CA 0.493 58.400 58.000 -0.156 0.000 1.409 78 F CB -0.199 38.628 39.000 -0.289 0.000 1.064 78 F HN -0.063 nan 8.300 nan 0.000 0.528 79 R N 0.270 120.845 120.500 0.126 0.000 2.073 79 R HA -0.160 4.179 4.340 -0.001 0.000 0.234 79 R C 1.713 178.040 176.300 0.044 0.000 1.134 79 R CA 1.515 57.666 56.100 0.084 0.000 0.952 79 R CB -0.421 29.906 30.300 0.045 0.000 0.850 79 R HN 0.196 nan 8.270 nan 0.000 0.433 80 N N 0.433 119.130 118.700 -0.005 0.000 2.453 80 N HA -0.085 4.654 4.740 -0.001 0.000 0.183 80 N C 1.160 176.646 175.510 -0.040 0.000 1.041 80 N CA 0.720 53.750 53.050 -0.034 0.000 0.900 80 N CB 0.065 38.512 38.487 -0.067 0.000 0.961 80 N HN 0.222 nan 8.380 nan 0.000 0.443 81 L N 0.390 121.593 121.223 -0.034 0.000 2.611 81 L HA 0.125 4.464 4.340 -0.001 0.000 0.229 81 L C 0.032 176.932 176.870 0.050 0.000 1.137 81 L CA 0.089 54.921 54.840 -0.015 0.000 0.901 81 L CB 0.027 42.012 42.059 -0.123 0.000 1.098 81 L HN 0.037 nan 8.230 nan 0.000 0.456 82 K N -1.794 118.632 120.400 0.043 0.000 3.291 82 K HA -0.207 4.113 4.320 -0.001 0.000 0.290 82 K C -0.777 175.779 176.600 -0.073 0.000 1.235 82 K CA 0.776 57.052 56.287 -0.018 0.000 0.848 82 K CB -2.649 29.818 32.500 -0.055 0.000 1.295 82 K HN 0.203 nan 8.250 nan 0.000 0.497 83 Y N 1.185 121.504 120.300 0.032 0.000 2.320 83 Y HA 0.233 4.783 4.550 -0.001 0.000 0.324 83 Y C 1.273 177.181 175.900 0.013 0.000 1.190 83 Y CA -0.560 57.559 58.100 0.031 0.000 1.215 83 Y CB 0.863 39.353 38.460 0.050 0.000 1.221 83 Y HN 0.037 nan 8.280 nan 0.000 0.486 84 E N 2.304 122.596 120.200 0.153 0.000 1.944 84 E HA 0.207 4.557 4.350 -0.001 0.000 0.272 84 E C -1.284 175.362 176.600 0.076 0.000 1.195 84 E CA -0.282 56.172 56.400 0.090 0.000 0.926 84 E CB 0.225 29.963 29.700 0.064 0.000 1.051 84 E HN 0.386 nan 8.360 nan 0.000 0.404 85 V N 6.419 126.366 119.914 0.055 0.000 2.405 85 V HA 0.172 4.292 4.120 -0.001 0.000 0.264 85 V C 0.300 176.388 176.094 -0.009 0.000 1.048 85 V CA -0.059 62.242 62.300 0.002 0.000 0.966 85 V CB 0.609 32.439 31.823 0.011 0.000 1.015 85 V HN 0.571 nan 8.190 nan 0.000 0.477 86 R N 4.061 124.545 120.500 -0.028 0.000 2.288 86 R HA 0.367 4.707 4.340 -0.001 0.000 0.326 86 R C -0.439 175.840 176.300 -0.034 0.000 0.959 86 R CA -0.496 55.594 56.100 -0.017 0.000 0.834 86 R CB 1.097 31.400 30.300 0.004 0.000 1.157 86 R HN 0.673 nan 8.270 nan 0.000 0.470 87 N N 1.880 120.564 118.700 -0.027 0.000 2.479 87 N HA 0.145 4.884 4.740 -0.001 0.000 0.285 87 N C -1.116 174.382 175.510 -0.020 0.000 1.075 87 N CA -0.302 52.730 53.050 -0.030 0.000 0.967 87 N CB 0.781 39.254 38.487 -0.024 0.000 1.137 87 N HN 0.184 nan 8.380 nan 0.000 0.472 88 K N 1.839 122.226 120.400 -0.021 0.000 2.463 88 K HA 0.426 4.745 4.320 -0.001 0.000 0.255 88 K C -1.416 175.171 176.600 -0.020 0.000 0.942 88 K CA -0.752 55.526 56.287 -0.015 0.000 0.814 88 K CB 0.908 33.405 32.500 -0.006 0.000 1.122 88 K HN 0.528 nan 8.250 nan 0.000 0.425 89 N N 2.665 121.351 118.700 -0.023 0.000 2.421 89 N HA 0.188 4.928 4.740 -0.001 0.000 0.285 89 N C -1.143 174.339 175.510 -0.047 0.000 1.027 89 N CA -0.288 52.740 53.050 -0.035 0.000 0.918 89 N CB 1.292 39.760 38.487 -0.031 0.000 1.152 89 N HN 0.531 nan 8.380 nan 0.000 0.485 90 D N 0.637 120.988 120.400 -0.082 0.000 2.746 90 D HA -0.169 4.470 4.640 -0.001 0.000 0.241 90 D C -0.371 175.890 176.300 -0.064 0.000 1.140 90 D CA 0.679 54.608 54.000 -0.118 0.000 0.707 90 D CB -0.944 39.792 40.800 -0.107 0.000 1.034 90 D HN 0.430 nan 8.370 nan 0.000 0.423 91 L N 0.440 121.635 121.223 -0.048 0.000 2.349 91 L HA 0.250 4.589 4.340 -0.001 0.000 0.275 91 L C 1.823 178.685 176.870 -0.014 0.000 1.115 91 L CA -0.362 54.469 54.840 -0.014 0.000 0.820 91 L CB 0.838 42.899 42.059 0.003 0.000 1.135 91 L HN 0.157 nan 8.230 nan 0.000 0.445 92 T N -0.585 113.966 114.554 -0.005 0.000 2.726 92 T HA 0.142 4.492 4.350 -0.001 0.000 0.294 92 T C 1.330 176.032 174.700 0.003 0.000 1.013 92 T CA -0.574 61.507 62.100 -0.031 0.000 0.996 92 T CB 0.684 69.531 68.868 -0.036 0.000 1.016 92 T HN 0.712 nan 8.240 nan 0.000 0.529 93 R N 0.841 121.345 120.500 0.007 0.000 2.081 93 R HA -0.127 4.213 4.340 -0.001 0.000 0.235 93 R C 1.952 178.269 176.300 0.028 0.000 1.131 93 R CA 1.625 57.742 56.100 0.029 0.000 0.960 93 R CB -0.757 29.559 30.300 0.027 0.000 0.856 93 R HN 0.679 nan 8.270 nan 0.000 0.436 94 E N 1.434 121.645 120.200 0.018 0.000 2.058 94 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 94 E C 1.938 178.547 176.600 0.015 0.000 0.997 94 E CA 1.809 58.221 56.400 0.020 0.000 0.801 94 E CB -0.091 29.620 29.700 0.018 0.000 0.746 94 E HN 0.522 nan 8.360 nan 0.000 0.450 95 E N 0.054 120.261 120.200 0.012 0.000 2.150 95 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 95 E C 2.072 178.676 176.600 0.007 0.000 0.985 95 E CA 0.626 57.031 56.400 0.007 0.000 0.814 95 E CB -0.071 29.635 29.700 0.010 0.000 0.752 95 E HN 0.260 nan 8.360 nan 0.000 0.466 96 I N 0.433 121.016 120.570 0.022 0.000 2.179 96 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 96 I C 2.255 178.385 176.117 0.022 0.000 1.088 96 I CA 0.876 62.199 61.300 0.038 0.000 1.357 96 I CB -0.154 37.884 38.000 0.063 0.000 1.051 96 I HN 0.015 nan 8.210 nan 0.000 0.409 97 V N 0.417 120.345 119.914 0.023 0.000 2.307 97 V HA -0.280 3.840 4.120 -0.001 0.000 0.245 97 V C 2.412 178.412 176.094 -0.158 0.000 1.045 97 V CA 1.864 64.166 62.300 0.004 0.000 1.024 97 V CB -0.600 31.284 31.823 0.102 0.000 0.651 97 V HN 0.427 nan 8.190 nan 0.000 0.449 98 E N -0.117 120.032 120.200 -0.085 0.000 2.065 98 E HA -0.310 4.040 4.350 -0.001 0.000 0.201 98 E C 2.160 178.671 176.600 -0.147 0.000 1.016 98 E CA 2.057 58.395 56.400 -0.103 0.000 0.818 98 E CB -0.205 29.469 29.700 -0.043 0.000 0.749 98 E HN 0.474 nan 8.360 nan 0.000 0.453 99 L N 0.151 121.318 121.223 -0.094 0.000 2.056 99 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 99 L C 2.087 178.911 176.870 -0.077 0.000 1.078 99 L CA 1.636 56.443 54.840 -0.055 0.000 0.749 99 L CB -0.310 41.750 42.059 0.002 0.000 0.901 99 L HN 0.163 nan 8.230 nan 0.000 0.433 100 M N -0.535 118.981 119.600 -0.140 0.000 2.132 100 M HA -0.144 4.336 4.480 -0.001 0.000 0.263 100 M C 2.460 178.386 176.300 -0.623 0.000 1.065 100 M CA 1.520 56.727 55.300 -0.155 0.000 1.122 100 M CB -1.241 31.338 32.600 -0.035 0.000 1.365 100 M HN 0.367 nan 8.290 nan 0.000 0.411 101 R N 0.757 120.660 120.500 -0.995 0.000 2.082 101 R HA -0.192 4.147 4.340 -0.001 0.000 0.234 101 R C 1.750 177.838 176.300 -0.354 0.000 1.136 101 R CA 2.159 57.750 56.100 -0.849 0.000 0.935 101 R CB -0.154 29.802 30.300 -0.573 0.000 0.842 101 R HN 0.243 nan 8.270 nan 0.000 0.430 102 D N -0.273 119.991 120.400 -0.226 0.000 2.106 102 D HA -0.170 4.470 4.640 -0.001 0.000 0.191 102 D C 1.920 178.175 176.300 -0.076 0.000 0.997 102 D CA 1.537 55.469 54.000 -0.112 0.000 0.834 102 D CB -0.365 40.394 40.800 -0.070 0.000 0.956 102 D HN 0.111 nan 8.370 nan 0.000 0.448 103 V N 1.047 120.938 119.914 -0.039 0.000 2.427 103 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 103 V C 2.520 178.680 176.094 0.110 0.000 1.051 103 V CA 1.913 64.264 62.300 0.086 0.000 1.048 103 V CB -0.548 31.413 31.823 0.231 0.000 0.666 103 V HN 0.287 nan 8.190 nan 0.000 0.456 104 S N -0.829 114.772 115.700 -0.165 0.000 2.428 104 S HA -0.115 4.355 4.470 -0.001 0.000 0.230 104 S C 1.892 176.421 174.600 -0.118 0.000 1.014 104 S CA 0.641 58.625 58.200 -0.361 0.000 0.957 104 S CB -0.259 62.388 63.200 -0.922 0.000 0.784 104 S HN 0.407 nan 8.310 nan 0.000 0.499 105 K N 1.440 121.786 120.400 -0.090 0.000 2.365 105 K HA 0.226 4.546 4.320 -0.001 0.000 0.199 105 K C 0.739 177.327 176.600 -0.020 0.000 1.045 105 K CA 0.300 56.561 56.287 -0.043 0.000 0.962 105 K CB -0.225 32.246 32.500 -0.048 0.000 0.759 105 K HN 0.649 nan 8.250 nan 0.000 0.469 106 E N 0.955 121.144 120.200 -0.017 0.000 2.428 106 E HA -0.071 4.279 4.350 -0.001 0.000 0.257 106 E C -0.508 176.026 176.600 -0.109 0.000 1.197 106 E CA 0.077 56.417 56.400 -0.100 0.000 0.974 106 E CB 0.372 29.942 29.700 -0.215 0.000 0.976 106 E HN -0.054 nan 8.360 nan 0.000 0.463 107 D N 0.138 120.432 120.400 -0.176 0.000 2.359 107 D HA 0.067 4.706 4.640 -0.001 0.000 0.230 107 D C -0.182 175.992 176.300 -0.211 0.000 1.118 107 D CA -0.034 53.899 54.000 -0.112 0.000 0.844 107 D CB 0.363 41.127 40.800 -0.060 0.000 1.059 107 D HN 0.373 nan 8.370 nan 0.000 0.493 108 H N 1.986 121.042 119.070 -0.023 0.000 2.542 108 H HA 0.061 4.617 4.556 -0.001 0.000 0.283 108 H C 1.625 176.921 175.328 -0.054 0.000 1.059 108 H CA 0.257 56.282 56.048 -0.037 0.000 1.162 108 H CB 0.527 30.256 29.762 -0.055 0.000 1.539 108 H HN 0.414 nan 8.280 nan 0.000 0.543 109 S N 1.160 116.901 115.700 0.069 0.000 2.387 109 S HA -0.161 4.309 4.470 -0.001 0.000 0.230 109 S C 1.597 176.270 174.600 0.123 0.000 1.035 109 S CA 1.036 59.282 58.200 0.078 0.000 1.014 109 S CB -0.135 63.112 63.200 0.079 0.000 0.836 109 S HN 0.313 nan 8.310 nan 0.000 0.466 110 K N 0.653 121.114 120.400 0.101 0.000 2.437 110 K HA 0.259 4.579 4.320 -0.001 0.000 0.198 110 K C 0.019 176.688 176.600 0.115 0.000 1.024 110 K CA -0.067 56.319 56.287 0.164 0.000 1.148 110 K CB 0.280 32.838 32.500 0.096 0.000 0.860 110 K HN 0.286 nan 8.250 nan 0.000 0.515 111 R N -0.232 120.249 120.500 -0.031 0.000 2.514 111 R HA 0.224 4.564 4.340 -0.001 0.000 0.301 111 R C 0.623 176.691 176.300 -0.388 0.000 0.962 111 R CA -0.274 55.770 56.100 -0.093 0.000 0.882 111 R CB 1.630 31.951 30.300 0.034 0.000 1.143 111 R HN -0.070 nan 8.270 nan 0.000 0.452 112 S N 0.479 116.014 115.700 -0.274 0.000 2.382 112 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 112 S C 0.646 175.092 174.600 -0.257 0.000 1.027 112 S CA 1.437 59.453 58.200 -0.308 0.000 0.991 112 S CB 0.037 63.211 63.200 -0.044 0.000 0.823 112 S HN 0.807 nan 8.310 nan 0.000 0.469 113 S N -0.939 114.681 115.700 -0.133 0.000 2.703 113 S HA 0.689 5.159 4.470 -0.001 0.000 0.273 113 S C -1.600 173.032 174.600 0.054 0.000 1.178 113 S CA -0.972 57.181 58.200 -0.078 0.000 0.838 113 S CB 1.366 64.549 63.200 -0.028 0.000 1.178 113 S HN 0.162 nan 8.310 nan 0.000 0.494 114 F N 0.709 120.520 119.950 -0.232 0.000 2.574 114 F HA 0.754 5.281 4.527 -0.001 0.000 0.313 114 F C -1.820 173.686 175.800 -0.491 0.000 1.130 114 F CA -0.598 57.199 58.000 -0.337 0.000 0.936 114 F CB 1.851 40.536 39.000 -0.525 0.000 1.219 114 F HN 0.592 nan 8.300 nan 0.000 0.445 115 V N 5.555 124.659 119.914 -1.350 0.000 2.531 115 V HA 0.441 4.561 4.120 -0.001 0.000 0.301 115 V C -0.966 174.157 176.094 -1.619 0.000 1.034 115 V CA -0.848 60.638 62.300 -1.356 0.000 0.865 115 V CB 1.511 32.630 31.823 -1.173 0.000 0.995 115 V HN 0.996 nan 8.190 nan 0.000 0.424 116 C N 6.219 124.653 119.300 -1.444 0.000 2.369 116 C HA 0.835 5.294 4.460 -0.001 0.000 0.322 116 C C -0.438 174.245 174.990 -0.511 0.000 1.258 116 C CA -0.192 58.278 59.018 -0.913 0.000 1.487 116 C CB 0.684 27.973 27.740 -0.752 0.000 2.165 116 C HN 0.716 nan 8.230 nan 0.000 0.483 117 V N 7.442 127.141 119.914 -0.359 0.000 2.417 117 V HA 0.506 4.626 4.120 -0.001 0.000 0.291 117 V C -0.338 175.715 176.094 -0.068 0.000 1.024 117 V CA -0.358 61.824 62.300 -0.197 0.000 0.861 117 V CB 1.472 33.155 31.823 -0.235 0.000 0.985 117 V HN 0.762 nan 8.190 nan 0.000 0.436 118 L N 6.119 127.351 121.223 0.014 0.000 2.305 118 L HA 0.607 4.946 4.340 -0.001 0.000 0.284 118 L C -0.680 176.230 176.870 0.066 0.000 1.013 118 L CA -0.305 54.568 54.840 0.055 0.000 0.819 118 L CB 1.381 43.497 42.059 0.096 0.000 1.227 118 L HN 0.419 nan 8.230 nan 0.000 0.417 119 L N 3.263 124.521 121.223 0.057 0.000 2.324 119 L HA 0.701 5.040 4.340 -0.001 0.000 0.274 119 L C -0.047 176.870 176.870 0.079 0.000 1.012 119 L CA 0.025 54.900 54.840 0.058 0.000 0.859 119 L CB 1.437 43.517 42.059 0.034 0.000 1.224 119 L HN 0.724 nan 8.230 nan 0.000 0.429 120 S N 0.264 116.021 115.700 0.095 0.000 2.683 120 S HA 0.428 4.898 4.470 -0.001 0.000 0.269 120 S C -1.081 173.574 174.600 0.092 0.000 1.165 120 S CA -0.749 57.549 58.200 0.163 0.000 0.840 120 S CB 1.092 64.463 63.200 0.286 0.000 1.169 120 S HN 0.567 nan 8.310 nan 0.000 0.490 121 H N 0.214 119.396 119.070 0.188 0.000 2.679 121 H HA 0.561 5.117 4.556 -0.001 0.000 0.369 121 H C 0.676 176.192 175.328 0.313 0.000 1.178 121 H CA 0.947 57.023 56.048 0.046 0.000 1.419 121 H CB 0.741 30.299 29.762 -0.340 0.000 1.458 121 H HN 0.862 nan 8.280 nan 0.000 0.605 122 G N 0.367 109.425 108.800 0.429 0.000 2.600 122 G HA2 0.473 4.433 3.960 -0.001 0.000 0.293 122 G HA3 0.473 4.433 3.960 -0.001 0.000 0.293 122 G C -1.268 173.820 174.900 0.313 0.000 1.408 122 G CA -0.668 44.669 45.100 0.396 0.000 0.782 122 G HN 0.518 nan 8.290 nan 0.000 0.482 123 E N -0.880 119.428 120.200 0.179 0.000 2.446 123 E HA 0.381 4.731 4.350 -0.001 0.000 0.276 123 E C -1.208 175.405 176.600 0.022 0.000 0.969 123 E CA -1.000 55.460 56.400 0.099 0.000 0.800 123 E CB 2.348 32.115 29.700 0.112 0.000 1.341 123 E HN 0.426 nan 8.360 nan 0.000 0.460 124 E N 0.324 120.516 120.200 -0.012 0.000 2.729 124 E HA 0.043 4.393 4.350 -0.001 0.000 0.246 124 E C 0.635 177.204 176.600 -0.052 0.000 0.984 124 E CA 1.728 58.098 56.400 -0.050 0.000 0.951 124 E CB -0.367 29.291 29.700 -0.070 0.000 0.914 124 E HN 0.720 nan 8.360 nan 0.000 0.509 125 G N 3.921 112.696 108.800 -0.043 0.000 2.148 125 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 125 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 125 G C 0.223 175.097 174.900 -0.043 0.000 0.981 125 G CA 0.318 45.395 45.100 -0.038 0.000 0.670 125 G HN 0.506 nan 8.290 nan 0.000 0.528 126 I N 1.451 121.992 120.570 -0.049 0.000 2.619 126 I HA 0.552 4.721 4.170 -0.001 0.000 0.292 126 I C -0.064 175.989 176.117 -0.106 0.000 1.100 126 I CA -1.389 59.830 61.300 -0.135 0.000 1.043 126 I CB 1.967 39.815 38.000 -0.254 0.000 1.239 126 I HN 0.152 nan 8.210 nan 0.000 0.420 127 I N 1.940 122.440 120.570 -0.117 0.000 2.603 127 I HA 0.566 4.735 4.170 -0.001 0.000 0.300 127 I C -1.461 174.585 176.117 -0.119 0.000 1.017 127 I CA -0.679 60.610 61.300 -0.019 0.000 1.098 127 I CB 1.551 39.603 38.000 0.087 0.000 1.279 127 I HN 0.315 nan 8.210 nan 0.000 0.437 128 F N 3.069 123.115 119.950 0.160 0.000 2.411 128 F HA 0.653 5.180 4.527 -0.001 0.000 0.350 128 F C 1.383 177.338 175.800 0.258 0.000 1.114 128 F CA 0.053 58.178 58.000 0.208 0.000 1.135 128 F CB 1.599 40.738 39.000 0.231 0.000 1.120 128 F HN 0.737 nan 8.300 nan 0.000 0.495 129 G N 0.742 109.729 108.800 0.311 0.000 2.634 129 G HA2 0.262 4.222 3.960 -0.001 0.000 0.255 129 G HA3 0.262 4.222 3.960 -0.001 0.000 0.255 129 G C 0.964 176.037 174.900 0.289 0.000 1.205 129 G CA -0.019 45.208 45.100 0.212 0.000 0.884 129 G HN 0.741 nan 8.290 nan 0.000 0.549 130 T N -1.646 112.934 114.554 0.043 0.000 2.929 130 T HA -0.173 4.177 4.350 -0.001 0.000 0.271 130 T C 1.422 176.150 174.700 0.046 0.000 1.085 130 T CA 1.531 63.605 62.100 -0.043 0.000 1.125 130 T CB -0.141 68.657 68.868 -0.117 0.000 0.874 130 T HN 0.603 nan 8.240 nan 0.000 0.494 131 N N 1.113 119.714 118.700 -0.165 0.000 2.177 131 N HA 0.398 5.138 4.740 -0.001 0.000 0.218 131 N C 0.564 176.095 175.510 0.035 0.000 1.182 131 N CA 0.186 53.089 53.050 -0.245 0.000 0.882 131 N CB 0.835 38.945 38.487 -0.629 0.000 1.052 131 N HN 0.663 nan 8.380 nan 0.000 0.519 132 G N 0.319 109.240 108.800 0.202 0.000 2.337 132 G HA2 0.195 4.155 3.960 -0.001 0.000 0.298 132 G HA3 0.195 4.155 3.960 -0.001 0.000 0.298 132 G C -3.510 171.556 174.900 0.278 0.000 1.335 132 G CA -0.919 44.357 45.100 0.293 0.000 0.875 132 G HN -0.014 nan 8.290 nan 0.000 0.579 133 P HA 0.485 nan 4.420 nan 0.000 0.272 133 P C -0.461 176.706 177.300 -0.221 0.000 1.223 133 P CA -0.181 62.647 63.100 -0.453 0.000 0.784 133 P CB 1.512 32.937 31.700 -0.458 0.000 0.923 134 V N 1.700 121.460 119.914 -0.256 0.000 2.638 134 V HA 0.234 4.354 4.120 -0.001 0.000 0.306 134 V C -0.228 175.797 176.094 -0.115 0.000 1.052 134 V CA -0.711 61.524 62.300 -0.107 0.000 0.885 134 V CB 1.884 33.694 31.823 -0.022 0.000 0.999 134 V HN 0.364 nan 8.190 nan 0.000 0.424 135 D N 2.455 122.813 120.400 -0.070 0.000 2.383 135 D HA 0.284 4.924 4.640 -0.001 0.000 0.252 135 D C 1.025 177.311 176.300 -0.023 0.000 1.166 135 D CA 0.113 54.076 54.000 -0.061 0.000 0.879 135 D CB 1.596 42.363 40.800 -0.055 0.000 1.164 135 D HN 0.414 nan 8.370 nan 0.000 0.462 136 L N 2.698 123.906 121.223 -0.024 0.000 2.131 136 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 136 L C 2.161 179.016 176.870 -0.025 0.000 1.092 136 L CA 1.133 55.974 54.840 0.002 0.000 0.759 136 L CB -0.120 41.951 42.059 0.020 0.000 0.903 136 L HN 0.282 nan 8.230 nan 0.000 0.435 137 K N 0.647 121.011 120.400 -0.060 0.000 2.063 137 K HA -0.247 4.073 4.320 -0.001 0.000 0.208 137 K C 2.055 178.613 176.600 -0.070 0.000 1.048 137 K CA 1.582 57.814 56.287 -0.092 0.000 0.928 137 K CB -0.118 32.317 32.500 -0.108 0.000 0.713 137 K HN 0.067 nan 8.250 nan 0.000 0.442 138 K N 0.626 121.001 120.400 -0.042 0.000 2.063 138 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 138 K C 1.948 178.608 176.600 0.100 0.000 1.048 138 K CA 1.825 58.090 56.287 -0.036 0.000 0.928 138 K CB -0.382 32.124 32.500 0.010 0.000 0.713 138 K HN 0.319 nan 8.250 nan 0.000 0.442 139 I N -0.075 120.620 120.570 0.209 0.000 2.353 139 I HA -0.138 4.031 4.170 -0.001 0.000 0.248 139 I C 1.912 178.324 176.117 0.491 0.000 1.119 139 I CA 1.937 63.493 61.300 0.427 0.000 1.417 139 I CB -0.726 37.470 38.000 0.327 0.000 1.078 139 I HN 0.306 nan 8.210 nan 0.000 0.421 140 T N -1.533 113.123 114.554 0.170 0.000 2.985 140 T HA 0.001 4.351 4.350 -0.001 0.000 0.266 140 T C 1.741 176.587 174.700 0.245 0.000 1.076 140 T CA 1.079 63.239 62.100 0.100 0.000 1.135 140 T CB -0.793 67.853 68.868 -0.371 0.000 0.890 140 T HN 0.328 nan 8.240 nan 0.000 0.480 141 N N 1.380 120.102 118.700 0.037 0.000 2.137 141 N HA -0.023 4.717 4.740 -0.001 0.000 0.190 141 N C 1.246 176.725 175.510 -0.053 0.000 1.017 141 N CA 0.909 53.916 53.050 -0.073 0.000 0.859 141 N CB -0.799 37.546 38.487 -0.236 0.000 1.002 141 N HN 0.441 nan 8.380 nan 0.000 0.428 142 F N -0.550 119.402 119.950 0.003 0.000 2.287 142 F HA -0.115 4.412 4.527 -0.001 0.000 0.301 142 F C 1.250 176.788 175.800 -0.438 0.000 1.069 142 F CA 0.907 58.744 58.000 -0.271 0.000 1.372 142 F CB -0.383 38.330 39.000 -0.479 0.000 1.056 142 F HN 0.022 nan 8.300 nan 0.000 0.523 143 F N -1.000 119.131 119.950 0.303 0.000 2.678 143 F HA 0.222 4.749 4.527 -0.001 0.000 0.305 143 F C 1.090 177.077 175.800 0.312 0.000 1.090 143 F CA -0.581 57.545 58.000 0.211 0.000 1.272 143 F CB -0.250 38.874 39.000 0.207 0.000 1.060 143 F HN -0.385 nan 8.300 nan 0.000 0.576 144 R N 1.298 122.074 120.500 0.460 0.000 2.483 144 R HA 0.117 4.457 4.340 -0.001 0.000 0.329 144 R C 1.671 178.109 176.300 0.229 0.000 0.961 144 R CA 0.743 57.075 56.100 0.386 0.000 1.041 144 R CB 0.045 30.436 30.300 0.152 0.000 0.930 144 R HN 0.437 nan 8.270 nan 0.000 0.413 145 G N 4.593 113.539 108.800 0.243 0.000 3.011 145 G HA2 -0.508 3.452 3.960 -0.001 0.000 0.312 145 G HA3 -0.508 3.452 3.960 -0.001 0.000 0.312 145 G C 0.887 175.831 174.900 0.073 0.000 1.189 145 G CA 1.472 46.649 45.100 0.129 0.000 1.054 145 G HN 0.931 nan 8.290 nan 0.000 0.823 146 D N 0.148 120.583 120.400 0.059 0.000 2.264 146 D HA -0.038 4.602 4.640 -0.001 0.000 0.208 146 D C 2.297 178.607 176.300 0.016 0.000 0.966 146 D CA 0.943 54.960 54.000 0.028 0.000 0.864 146 D CB -0.435 40.375 40.800 0.017 0.000 0.933 146 D HN 0.528 nan 8.370 nan 0.000 0.499 147 R N -0.986 119.525 120.500 0.018 0.000 2.290 147 R HA 0.210 4.549 4.340 -0.001 0.000 0.197 147 R C 0.144 176.434 176.300 -0.016 0.000 0.913 147 R CA 0.078 56.175 56.100 -0.006 0.000 1.040 147 R CB 0.517 30.800 30.300 -0.029 0.000 0.992 147 R HN 0.117 nan 8.270 nan 0.000 0.500 148 C N 1.519 120.818 119.300 -0.002 0.000 3.164 148 C HA 0.356 4.816 4.460 -0.001 0.000 0.250 148 C C 1.324 176.317 174.990 0.005 0.000 1.151 148 C CA -0.833 58.174 59.018 -0.018 0.000 1.449 148 C CB 0.109 27.813 27.740 -0.060 0.000 1.825 148 C HN 0.384 nan 8.230 nan 0.000 0.478 149 R N 1.421 121.929 120.500 0.014 0.000 2.148 149 R HA -0.062 4.278 4.340 -0.001 0.000 0.227 149 R C 2.056 178.370 176.300 0.024 0.000 1.103 149 R CA 1.644 57.756 56.100 0.019 0.000 0.983 149 R CB -0.114 30.197 30.300 0.019 0.000 0.874 149 R HN 0.838 nan 8.270 nan 0.000 0.451 150 S N 0.263 115.985 115.700 0.037 0.000 2.555 150 S HA 0.017 4.486 4.470 -0.001 0.000 0.230 150 S C 1.735 176.342 174.600 0.012 0.000 0.978 150 S CA 0.570 58.801 58.200 0.053 0.000 0.934 150 S CB -0.034 63.229 63.200 0.105 0.000 0.766 150 S HN 0.225 nan 8.310 nan 0.000 0.533 151 L N 1.099 122.299 121.223 -0.038 0.000 2.766 151 L HA 0.207 4.547 4.340 -0.001 0.000 0.242 151 L C 0.088 176.909 176.870 -0.081 0.000 1.136 151 L CA -0.152 54.620 54.840 -0.113 0.000 0.933 151 L CB 0.069 41.999 42.059 -0.215 0.000 1.241 151 L HN 0.116 nan 8.230 nan 0.000 0.522 152 T N 0.735 115.275 114.554 -0.024 0.000 2.871 152 T HA 0.198 4.547 4.350 -0.001 0.000 0.296 152 T C 1.245 175.960 174.700 0.026 0.000 0.998 152 T CA 1.171 63.276 62.100 0.008 0.000 1.162 152 T CB 0.700 69.584 68.868 0.026 0.000 0.947 152 T HN 0.595 nan 8.240 nan 0.000 0.536 153 G N 3.062 111.893 108.800 0.051 0.000 2.184 153 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 153 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 153 G C 0.082 175.068 174.900 0.143 0.000 0.975 153 G CA 0.211 45.384 45.100 0.120 0.000 0.642 153 G HN 0.661 nan 8.290 nan 0.000 0.536 154 K N 1.204 121.586 120.400 -0.030 0.000 2.156 154 K HA 0.508 4.828 4.320 -0.001 0.000 0.254 154 K C -2.545 173.811 176.600 -0.406 0.000 0.950 154 K CA -2.122 54.048 56.287 -0.194 0.000 0.849 154 K CB 2.232 34.598 32.500 -0.223 0.000 1.100 154 K HN -0.021 nan 8.250 nan 0.000 0.434 155 P HA 0.092 nan 4.420 nan 0.000 0.271 155 P C -1.216 175.828 177.300 -0.427 0.000 1.233 155 P CA -0.259 62.428 63.100 -0.687 0.000 0.764 155 P CB 0.545 31.748 31.700 -0.828 0.000 0.825 156 K N 3.740 123.879 120.400 -0.435 0.000 2.292 156 K HA 0.397 4.717 4.320 -0.001 0.000 0.270 156 K C -0.273 176.116 176.600 -0.353 0.000 1.062 156 K CA -0.140 55.890 56.287 -0.428 0.000 0.916 156 K CB 0.420 32.498 32.500 -0.703 0.000 1.166 156 K HN 0.413 nan 8.250 nan 0.000 0.458 157 L N 4.418 125.344 121.223 -0.496 0.000 2.272 157 L HA 0.506 4.846 4.340 -0.001 0.000 0.289 157 L C -0.715 175.763 176.870 -0.653 0.000 1.032 157 L CA -0.711 53.905 54.840 -0.374 0.000 0.810 157 L CB 0.451 42.371 42.059 -0.232 0.000 1.205 157 L HN 0.404 nan 8.230 nan 0.000 0.422 158 F N 4.016 123.800 119.950 -0.276 0.000 2.403 158 F HA 0.453 4.979 4.527 -0.001 0.000 0.355 158 F C 0.236 175.947 175.800 -0.149 0.000 1.119 158 F CA -0.634 57.217 58.000 -0.249 0.000 1.007 158 F CB 1.453 40.310 39.000 -0.239 0.000 1.194 158 F HN 0.228 nan 8.300 nan 0.000 0.443 159 I N 5.678 126.249 120.570 0.002 0.000 2.304 159 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 159 I C -0.462 175.714 176.117 0.099 0.000 1.018 159 I CA -0.541 60.819 61.300 0.101 0.000 1.260 159 I CB 0.944 38.996 38.000 0.087 0.000 1.390 159 I HN 0.360 nan 8.210 nan 0.000 0.475 160 I N 6.080 126.696 120.570 0.076 0.000 2.359 160 I HA 0.187 4.357 4.170 -0.001 0.000 0.284 160 I C 0.183 176.358 176.117 0.095 0.000 1.018 160 I CA -0.509 60.823 61.300 0.054 0.000 1.173 160 I CB 1.259 39.235 38.000 -0.041 0.000 1.326 160 I HN 0.450 nan 8.210 nan 0.000 0.462 161 Q N 6.315 126.198 119.800 0.138 0.000 2.509 161 Q HA 0.839 5.179 4.340 -0.001 0.000 0.230 161 Q C -0.998 175.036 176.000 0.058 0.000 1.089 161 Q CA -0.198 55.681 55.803 0.126 0.000 0.901 161 Q CB 0.904 29.755 28.738 0.189 0.000 1.208 161 Q HN 0.805 nan 8.270 nan 0.000 0.529 165 G N -0.155 108.645 108.800 -0.001 0.000 2.320 165 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.274 165 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.274 165 G C 0.075 174.975 174.900 0.000 0.000 1.324 165 G CA -0.011 45.073 45.100 -0.027 0.000 0.957 165 G HN 0.007 nan 8.290 nan 0.000 0.481 166 T N -2.242 112.287 114.554 -0.042 0.000 3.058 166 T HA 0.440 4.790 4.350 -0.001 0.000 0.278 166 T C 0.433 175.104 174.700 -0.047 0.000 0.974 166 T CA 0.593 62.681 62.100 -0.020 0.000 0.893 166 T CB 0.620 69.457 68.868 -0.052 0.000 1.138 166 T HN 0.528 nan 8.240 nan 0.000 0.529 167 E N 1.141 121.254 120.200 -0.145 0.000 2.392 167 E HA 0.347 4.697 4.350 -0.001 0.000 0.264 167 E C -0.959 175.686 176.600 0.075 0.000 1.024 167 E CA -0.390 55.890 56.400 -0.199 0.000 0.903 167 E CB 0.418 29.736 29.700 -0.636 0.000 0.963 167 E HN 0.117 nan 8.360 nan 0.000 0.432 168 L N 3.251 124.584 121.223 0.183 0.000 2.322 168 L HA 0.232 4.571 4.340 -0.001 0.000 0.279 168 L C -0.221 176.914 176.870 0.442 0.000 1.036 168 L CA -0.229 54.839 54.840 0.380 0.000 0.807 168 L CB 1.477 43.716 42.059 0.300 0.000 1.226 168 L HN 0.459 nan 8.230 nan 0.000 0.433 169 D N 1.386 122.063 120.400 0.461 0.000 2.359 169 D HA 0.117 4.756 4.640 -0.001 0.000 0.230 169 D C 0.612 177.028 176.300 0.195 0.000 1.118 169 D CA -0.255 53.920 54.000 0.291 0.000 0.844 169 D CB 1.292 42.144 40.800 0.088 0.000 1.059 169 D HN 0.592 nan 8.370 nan 0.000 0.493 170 C N 3.210 122.598 119.300 0.147 0.000 2.448 170 C HA 0.309 4.769 4.460 -0.001 0.000 0.280 170 C C 1.479 176.501 174.990 0.053 0.000 1.398 170 C CA 0.548 59.620 59.018 0.089 0.000 1.774 170 C CB -1.469 26.312 27.740 0.068 0.000 1.888 170 C HN 0.887 nan 8.230 nan 0.000 0.519 171 G N 0.204 109.036 108.800 0.053 0.000 2.796 171 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.571 171 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.571 171 G C -1.099 173.812 174.900 0.019 0.000 1.370 171 G CA -0.054 45.063 45.100 0.029 0.000 0.856 171 G HN 0.606 nan 8.290 nan 0.000 0.538 172 I N 0.081 120.656 120.570 0.009 0.000 2.644 172 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 172 I C 0.328 176.444 176.117 -0.001 0.000 1.180 172 I CA -0.812 60.492 61.300 0.006 0.000 1.040 172 I CB 1.645 39.650 38.000 0.008 0.000 1.255 172 I HN 0.953 nan 8.210 nan 0.000 0.422 173 E N 4.608 124.807 120.200 -0.002 0.000 2.418 173 E HA 0.125 4.474 4.350 -0.001 0.000 0.261 173 E C -0.626 175.971 176.600 -0.005 0.000 1.070 173 E CA -0.265 56.132 56.400 -0.006 0.000 0.931 173 E CB 0.115 29.812 29.700 -0.004 0.000 0.954 173 E HN 0.624 nan 8.360 nan 0.000 0.439 174 T N 0.819 115.368 114.554 -0.008 0.000 2.898 174 T HA 0.172 4.521 4.350 -0.001 0.000 0.301 174 T C -0.070 174.627 174.700 -0.005 0.000 1.049 174 T CA -0.713 61.382 62.100 -0.008 0.000 1.095 174 T CB 0.577 69.438 68.868 -0.011 0.000 0.976 174 T HN 0.355 nan 8.240 nan 0.000 0.539 186 K N 1.685 122.079 120.400 -0.010 0.000 2.221 186 K HA 0.522 4.842 4.320 -0.001 0.000 0.258 186 K C -0.714 175.893 176.600 0.012 0.000 0.944 186 K CA -0.719 55.536 56.287 -0.053 0.000 0.823 186 K CB 1.803 34.299 32.500 -0.007 0.000 1.113 186 K HN 0.380 nan 8.250 nan 0.000 0.431 187 I N 0.227 120.805 120.570 0.012 0.000 2.846 187 I HA 0.606 4.775 4.170 -0.001 0.000 0.307 187 I C -2.470 173.678 176.117 0.052 0.000 1.053 187 I CA -2.707 58.619 61.300 0.043 0.000 1.050 187 I CB 1.516 39.550 38.000 0.057 0.000 1.239 187 I HN 0.396 nan 8.210 nan 0.000 0.439 188 P HA 0.126 nan 4.420 nan 0.000 0.271 188 P C 0.946 178.308 177.300 0.103 0.000 1.216 188 P CA -0.605 62.541 63.100 0.077 0.000 0.776 188 P CB 1.110 32.861 31.700 0.085 0.000 0.881 189 V N -1.317 118.654 119.914 0.096 0.000 2.626 189 V HA -0.120 4.000 4.120 -0.001 0.000 0.252 189 V C 1.142 177.365 176.094 0.215 0.000 1.067 189 V CA 1.639 64.017 62.300 0.130 0.000 1.081 189 V CB -0.796 31.080 31.823 0.088 0.000 0.686 189 V HN 0.420 nan 8.190 nan 0.000 0.468 190 D N 1.063 121.565 120.400 0.169 0.000 2.319 190 D HA 0.360 5.000 4.640 -0.001 0.000 0.230 190 D C 0.870 177.372 176.300 0.337 0.000 1.094 190 D CA 0.738 54.845 54.000 0.178 0.000 0.856 190 D CB 0.595 41.424 40.800 0.048 0.000 0.915 190 D HN 0.673 nan 8.370 nan 0.000 0.517 191 A N 0.435 123.454 122.820 0.331 0.000 2.279 191 A HA 0.315 4.635 4.320 -0.001 0.000 0.303 191 A C 0.533 178.309 177.584 0.320 0.000 1.108 191 A CA -0.289 51.928 52.037 0.301 0.000 0.830 191 A CB 0.656 19.774 19.000 0.196 0.000 1.106 191 A HN 0.227 nan 8.150 nan 0.000 0.493 192 D N -1.585 118.973 120.400 0.263 0.000 2.981 192 D HA -0.154 4.486 4.640 -0.001 0.000 0.223 192 D C -0.790 175.489 176.300 -0.035 0.000 1.151 192 D CA 1.262 55.351 54.000 0.148 0.000 0.827 192 D CB -1.697 39.152 40.800 0.081 0.000 1.101 192 D HN 0.377 nan 8.370 nan 0.000 0.426 193 F N 0.075 120.091 119.950 0.110 0.000 2.422 193 F HA 0.563 5.090 4.527 -0.001 0.000 0.333 193 F C 0.436 176.260 175.800 0.041 0.000 1.095 193 F CA -0.978 57.051 58.000 0.048 0.000 1.038 193 F CB 1.464 40.519 39.000 0.091 0.000 1.156 193 F HN -0.125 nan 8.300 nan 0.000 0.483 194 L N 4.170 125.457 121.223 0.107 0.000 2.386 194 L HA 0.537 4.876 4.340 -0.001 0.000 0.271 194 L C -1.970 174.881 176.870 -0.031 0.000 0.993 194 L CA -0.978 53.944 54.840 0.136 0.000 0.819 194 L CB 1.233 43.402 42.059 0.184 0.000 1.294 194 L HN 0.420 nan 8.230 nan 0.000 0.414 195 Y N 4.188 124.595 120.300 0.177 0.000 2.376 195 Y HA 0.700 5.249 4.550 -0.001 0.000 0.326 195 Y C 0.350 176.223 175.900 -0.044 0.000 0.970 195 Y CA -0.791 57.310 58.100 0.002 0.000 1.248 195 Y CB 1.646 40.031 38.460 -0.125 0.000 1.117 195 Y HN 0.739 nan 8.280 nan 0.000 0.476 196 A N 4.363 127.239 122.820 0.093 0.000 2.506 196 A HA 0.491 4.810 4.320 -0.001 0.000 0.320 196 A C -1.162 176.429 177.584 0.010 0.000 1.424 196 A CA -0.385 51.748 52.037 0.160 0.000 1.044 196 A CB -0.654 18.541 19.000 0.325 0.000 1.140 196 A HN 0.684 nan 8.150 nan 0.000 0.538 197 Y N 1.357 121.633 120.300 -0.039 0.000 2.299 197 Y HA 0.215 4.765 4.550 -0.001 0.000 0.326 197 Y C 1.896 177.356 175.900 -0.733 0.000 1.164 197 Y CA 0.579 58.541 58.100 -0.231 0.000 1.234 197 Y CB 1.490 39.876 38.460 -0.124 0.000 1.219 197 Y HN 0.790 nan 8.280 nan 0.000 0.497 198 S N -0.319 114.964 115.700 -0.694 0.000 2.428 198 S HA -0.027 4.443 4.470 -0.001 0.000 0.230 198 S C 0.569 174.919 174.600 -0.418 0.000 1.014 198 S CA 1.024 58.605 58.200 -1.031 0.000 0.957 198 S CB -0.531 62.392 63.200 -0.462 0.000 0.784 198 S HN 0.742 nan 8.310 nan 0.000 0.499 199 T N -1.032 113.404 114.554 -0.196 0.000 2.838 199 T HA 0.824 5.173 4.350 -0.001 0.000 0.292 199 T C -0.309 174.349 174.700 -0.071 0.000 1.113 199 T CA -0.581 61.465 62.100 -0.090 0.000 1.008 199 T CB 1.330 70.189 68.868 -0.015 0.000 1.259 199 T HN 0.392 nan 8.240 nan 0.000 0.520 200 A N 1.257 124.047 122.820 -0.051 0.000 2.366 200 A HA 0.641 4.960 4.320 -0.001 0.000 0.249 200 A C -2.500 175.127 177.584 0.073 0.000 1.084 200 A CA -1.477 50.546 52.037 -0.024 0.000 0.794 200 A CB -0.988 17.963 19.000 -0.082 0.000 1.034 200 A HN 0.650 nan 8.150 nan 0.000 0.491 201 P HA 0.209 nan 4.420 nan 0.000 0.264 201 P C 1.006 178.337 177.300 0.052 0.000 1.183 201 P CA 1.990 65.061 63.100 -0.049 0.000 0.763 201 P CB 0.505 32.153 31.700 -0.088 0.000 0.807 202 G N 1.018 109.792 108.800 -0.044 0.000 2.199 202 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 202 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 202 G C -0.269 174.486 174.900 -0.243 0.000 0.982 202 G CA -0.258 44.751 45.100 -0.152 0.000 0.632 202 G HN 0.457 nan 8.290 nan 0.000 0.529 203 Y N -0.571 119.717 120.300 -0.020 0.000 2.387 203 Y HA 0.621 5.170 4.550 -0.001 0.000 0.330 203 Y C 0.575 176.482 175.900 0.012 0.000 1.133 203 Y CA -1.214 56.898 58.100 0.021 0.000 1.152 203 Y CB 0.851 39.331 38.460 0.033 0.000 1.215 203 Y HN 0.232 nan 8.280 nan 0.000 0.466 204 Y N 1.152 121.489 120.300 0.060 0.000 2.379 204 Y HA 0.259 4.808 4.550 -0.000 0.000 0.337 204 Y C 0.129 175.947 175.900 -0.136 0.000 1.238 204 Y CA -0.032 58.002 58.100 -0.111 0.000 1.405 204 Y CB 0.849 39.152 38.460 -0.262 0.000 1.310 204 Y HN 0.485 nan 8.280 nan 0.000 0.569 205 S N 5.753 120.722 115.700 -1.217 0.000 2.474 205 S HA 0.339 4.809 4.470 -0.001 0.000 0.321 205 S C -1.418 172.416 174.600 -1.276 0.000 1.080 205 S CA -0.629 57.045 58.200 -0.877 0.000 1.106 205 S CB -0.067 62.845 63.200 -0.479 0.000 0.984 205 S HN 0.624 nan 8.310 nan 0.000 0.464 206 W N 4.405 125.200 121.300 -0.842 0.000 2.238 206 W HA 0.515 5.175 4.660 -0.001 0.000 0.321 206 W C 0.857 176.871 176.519 -0.842 0.000 1.293 206 W CA -0.533 56.258 57.345 -0.924 0.000 1.204 206 W CB 0.592 28.970 29.460 -1.803 0.000 1.167 206 W HN 0.424 nan 8.180 nan 0.000 0.553 207 R N 1.954 122.307 120.500 -0.243 0.000 2.744 207 R HA 0.281 4.621 4.340 -0.001 0.000 0.279 207 R C -1.190 175.191 176.300 0.135 0.000 0.977 207 R CA -1.272 54.787 56.100 -0.068 0.000 0.906 207 R CB 1.824 32.108 30.300 -0.027 0.000 1.197 207 R HN 0.407 nan 8.270 nan 0.000 0.463 208 N N -0.394 118.456 118.700 0.251 0.000 2.437 208 N HA 0.105 4.844 4.740 -0.001 0.000 0.259 208 N C 0.169 175.793 175.510 0.190 0.000 0.983 208 N CA -0.155 53.072 53.050 0.293 0.000 0.937 208 N CB 1.354 40.070 38.487 0.381 0.000 1.122 208 N HN 0.450 nan 8.380 nan 0.000 0.499 209 S N 2.670 118.465 115.700 0.158 0.000 2.400 209 S HA -0.140 4.329 4.470 -0.001 0.000 0.232 209 S C 1.566 176.229 174.600 0.105 0.000 1.025 209 S CA 1.022 59.290 58.200 0.114 0.000 0.993 209 S CB -0.049 63.212 63.200 0.101 0.000 0.808 209 S HN 0.628 nan 8.310 nan 0.000 0.478 210 K N 0.444 120.914 120.400 0.118 0.000 2.099 210 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 210 K C 0.664 177.325 176.600 0.101 0.000 1.047 210 K CA 1.109 57.455 56.287 0.098 0.000 0.963 210 K CB 0.150 32.705 32.500 0.092 0.000 0.759 210 K HN 0.155 nan 8.250 nan 0.000 0.451 211 D N -0.377 120.104 120.400 0.134 0.000 2.369 211 D HA 0.151 4.791 4.640 -0.001 0.000 0.211 211 D C 0.333 176.721 176.300 0.147 0.000 1.077 211 D CA 0.565 54.646 54.000 0.134 0.000 0.842 211 D CB 1.185 42.076 40.800 0.152 0.000 0.947 211 D HN 0.406 nan 8.370 nan 0.000 0.509 212 G N 1.113 110.004 108.800 0.151 0.000 2.587 212 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.686 212 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.686 212 G C -0.082 174.928 174.900 0.184 0.000 1.236 212 G CA -0.433 44.751 45.100 0.139 0.000 0.820 212 G HN 0.189 nan 8.290 nan 0.000 0.645 213 S N 0.170 115.950 115.700 0.133 0.000 2.573 213 S HA 0.276 4.746 4.470 -0.001 0.000 0.277 213 S C 1.320 176.031 174.600 0.185 0.000 1.346 213 S CA 0.730 59.005 58.200 0.125 0.000 1.034 213 S CB 0.696 63.940 63.200 0.073 0.000 0.879 213 S HN 0.873 nan 8.310 nan 0.000 0.528 214 W N 1.238 122.433 121.300 -0.175 0.000 2.317 214 W HA -0.094 4.566 4.660 -0.001 0.000 0.318 214 W C 2.095 178.417 176.519 -0.328 0.000 1.227 214 W CA 0.287 57.250 57.345 -0.637 0.000 1.269 214 W CB -1.642 27.339 29.460 -0.799 0.000 1.155 214 W HN 0.861 nan 8.180 nan 0.000 0.484 215 F N 0.940 120.894 119.950 0.007 0.000 2.051 215 F HA -0.217 4.309 4.527 -0.001 0.000 0.296 215 F C 2.185 178.013 175.800 0.047 0.000 1.122 215 F CA 1.592 59.608 58.000 0.027 0.000 1.201 215 F CB -0.929 38.093 39.000 0.038 0.000 0.978 215 F HN -0.321 nan 8.300 nan 0.000 0.472 216 I N 0.456 120.985 120.570 -0.068 0.000 2.226 216 I HA -0.309 3.861 4.170 -0.001 0.000 0.245 216 I C 2.430 178.488 176.117 -0.099 0.000 1.100 216 I CA 1.348 62.548 61.300 -0.167 0.000 1.374 216 I CB -1.634 36.361 38.000 -0.008 0.000 1.057 216 I HN 0.374 nan 8.210 nan 0.000 0.413 217 Q N 0.466 120.267 119.800 0.003 0.000 2.077 217 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 217 Q C 2.393 178.426 176.000 0.053 0.000 0.989 217 Q CA 2.452 58.294 55.803 0.065 0.000 0.853 217 Q CB 0.083 28.926 28.738 0.175 0.000 0.907 217 Q HN 0.452 nan 8.270 nan 0.000 0.418 218 S N 0.328 116.051 115.700 0.039 0.000 2.414 218 S HA -0.091 4.379 4.470 -0.001 0.000 0.227 218 S C 1.681 176.253 174.600 -0.047 0.000 1.022 218 S CA 0.472 58.708 58.200 0.060 0.000 0.958 218 S CB -0.137 63.142 63.200 0.131 0.000 0.797 218 S HN 0.258 nan 8.310 nan 0.000 0.493 219 L N 1.683 122.776 121.223 -0.216 0.000 2.017 219 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 219 L C 2.149 178.943 176.870 -0.127 0.000 1.073 219 L CA 1.688 56.383 54.840 -0.241 0.000 0.745 219 L CB -1.007 40.767 42.059 -0.476 0.000 0.894 219 L HN 0.321 nan 8.230 nan 0.000 0.432 220 C N -0.712 118.517 119.300 -0.119 0.000 2.457 220 C HA 0.031 4.490 4.460 -0.001 0.000 0.278 220 C C 2.964 177.903 174.990 -0.085 0.000 1.309 220 C CA 0.374 59.325 59.018 -0.113 0.000 1.735 220 C CB -1.562 26.129 27.740 -0.081 0.000 1.992 220 C HN 0.702 nan 8.230 nan 0.000 0.493 221 A N 0.211 123.006 122.820 -0.042 0.000 1.865 221 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 221 A C 2.057 179.623 177.584 -0.030 0.000 1.191 221 A CA 2.160 54.180 52.037 -0.029 0.000 0.623 221 A CB -0.584 18.423 19.000 0.012 0.000 0.826 221 A HN 0.462 nan 8.150 nan 0.000 0.444 222 M N -0.662 118.955 119.600 0.029 0.000 2.175 222 M HA 0.068 4.547 4.480 -0.001 0.000 0.264 222 M C 1.973 178.344 176.300 0.118 0.000 1.063 222 M CA 1.075 56.455 55.300 0.134 0.000 1.119 222 M CB -0.537 32.179 32.600 0.194 0.000 1.377 222 M HN 0.398 nan 8.290 nan 0.000 0.415 223 L N -0.758 120.475 121.223 0.017 0.000 2.017 223 L HA -0.270 4.070 4.340 -0.001 0.000 0.208 223 L C 2.461 179.268 176.870 -0.106 0.000 1.073 223 L CA 1.427 56.235 54.840 -0.053 0.000 0.745 223 L CB -0.611 41.304 42.059 -0.240 0.000 0.894 223 L HN 0.295 nan 8.230 nan 0.000 0.432 224 K N -0.235 120.083 120.400 -0.136 0.000 2.009 224 K HA -0.272 4.047 4.320 -0.001 0.000 0.210 224 K C 2.183 178.683 176.600 -0.166 0.000 1.049 224 K CA 1.777 57.977 56.287 -0.144 0.000 0.929 224 K CB -0.106 32.316 32.500 -0.129 0.000 0.714 224 K HN 0.273 nan 8.250 nan 0.000 0.440 225 Q N -1.044 118.611 119.800 -0.241 0.000 2.030 225 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 225 Q C 1.018 176.728 176.000 -0.484 0.000 0.986 225 Q CA 1.889 57.400 55.803 -0.486 0.000 0.843 225 Q CB 0.097 28.330 28.738 -0.841 0.000 0.904 225 Q HN 0.450 nan 8.270 nan 0.000 0.420 226 Y N -2.246 118.062 120.300 0.012 0.000 2.557 226 Y HA 0.371 4.920 4.550 -0.001 0.000 0.247 226 Y C 1.364 177.319 175.900 0.091 0.000 1.164 226 Y CA 0.078 58.206 58.100 0.046 0.000 1.218 226 Y CB 0.176 38.681 38.460 0.075 0.000 1.210 226 Y HN 0.090 nan 8.280 nan 0.000 0.529 227 A N 0.416 123.341 122.820 0.176 0.000 2.070 227 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 227 A C 1.341 179.100 177.584 0.292 0.000 1.159 227 A CA 2.059 54.242 52.037 0.242 0.000 0.656 227 A CB -0.578 18.440 19.000 0.029 0.000 0.800 227 A HN 0.533 nan 8.150 nan 0.000 0.453 228 D N -1.843 118.602 120.400 0.074 0.000 2.369 228 D HA 0.106 4.746 4.640 -0.001 0.000 0.211 228 D C 1.278 177.157 176.300 -0.701 0.000 1.077 228 D CA 0.436 54.301 54.000 -0.226 0.000 0.842 228 D CB 0.229 40.927 40.800 -0.170 0.000 0.947 228 D HN 0.440 nan 8.370 nan 0.000 0.509 229 K N -0.417 119.878 120.400 -0.175 0.000 2.380 229 K HA 0.322 4.642 4.320 -0.001 0.000 0.200 229 K C 0.316 177.067 176.600 0.250 0.000 1.201 229 K CA 0.129 56.384 56.287 -0.054 0.000 0.916 229 K CB 1.016 33.589 32.500 0.121 0.000 1.187 229 K HN 0.029 nan 8.250 nan 0.000 0.498 230 L N 1.220 122.646 121.223 0.339 0.000 2.322 230 L HA 0.299 4.638 4.340 -0.001 0.000 0.269 230 L C 0.084 177.061 176.870 0.178 0.000 1.012 230 L CA -1.023 53.993 54.840 0.294 0.000 0.815 230 L CB 1.711 43.873 42.059 0.172 0.000 1.295 230 L HN 0.073 nan 8.230 nan 0.000 0.438 231 E N 0.536 120.650 120.200 -0.143 0.000 2.392 231 E HA -0.068 4.282 4.350 -0.001 0.000 0.264 231 E C 0.477 176.957 176.600 -0.200 0.000 1.024 231 E CA 0.068 56.088 56.400 -0.633 0.000 0.903 231 E CB 0.738 29.949 29.700 -0.815 0.000 0.963 231 E HN 0.418 nan 8.360 nan 0.000 0.432 232 F N 4.516 124.255 119.950 -0.351 0.000 2.087 232 F HA -0.308 4.218 4.527 -0.001 0.000 0.299 232 F C 1.957 177.738 175.800 -0.032 0.000 1.100 232 F CA 1.642 59.576 58.000 -0.109 0.000 1.226 232 F CB -0.169 38.744 39.000 -0.145 0.000 0.983 232 F HN 0.503 nan 8.300 nan 0.000 0.479 233 M N -0.575 118.929 119.600 -0.160 0.000 2.106 233 M HA -0.262 4.218 4.480 -0.001 0.000 0.259 233 M C 2.290 178.582 176.300 -0.014 0.000 1.068 233 M CA 1.860 57.065 55.300 -0.159 0.000 1.100 233 M CB -1.958 30.580 32.600 -0.103 0.000 1.351 233 M HN 0.372 nan 8.290 nan 0.000 0.404 234 H N -0.701 118.318 119.070 -0.084 0.000 2.462 234 H HA 0.042 4.598 4.556 -0.001 0.000 0.292 234 H C 2.215 177.494 175.328 -0.082 0.000 1.049 234 H CA 0.607 56.610 56.048 -0.075 0.000 1.334 234 H CB 0.187 29.910 29.762 -0.064 0.000 1.404 234 H HN 0.311 nan 8.280 nan 0.000 0.544 235 I N 0.708 121.326 120.570 0.081 0.000 2.202 235 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 235 I C 1.970 178.100 176.117 0.022 0.000 1.091 235 I CA 1.060 62.413 61.300 0.089 0.000 1.368 235 I CB -0.112 38.043 38.000 0.258 0.000 1.058 235 I HN 0.230 nan 8.210 nan 0.000 0.410 236 L N -0.075 121.086 121.223 -0.103 0.000 2.141 236 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 236 L C 2.561 179.435 176.870 0.006 0.000 1.094 236 L CA 1.177 55.962 54.840 -0.092 0.000 0.763 236 L CB -0.901 41.013 42.059 -0.242 0.000 0.908 236 L HN 0.238 nan 8.230 nan 0.000 0.437 237 T N -0.638 113.917 114.554 0.002 0.000 2.746 237 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 237 T C 2.026 176.735 174.700 0.015 0.000 1.039 237 T CA 1.053 63.163 62.100 0.016 0.000 1.142 237 T CB -0.123 68.752 68.868 0.011 0.000 0.866 237 T HN 0.273 nan 8.240 nan 0.000 0.444 238 R N 0.541 121.042 120.500 0.002 0.000 2.148 238 R HA 0.025 4.365 4.340 -0.001 0.000 0.223 238 R C 2.396 178.740 176.300 0.074 0.000 1.088 238 R CA 0.669 56.777 56.100 0.012 0.000 0.985 238 R CB -0.593 29.682 30.300 -0.042 0.000 0.880 238 R HN 0.311 nan 8.270 nan 0.000 0.451 239 V N 1.710 121.677 119.914 0.089 0.000 2.307 239 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 239 V C 1.772 177.963 176.094 0.162 0.000 1.045 239 V CA 1.639 64.013 62.300 0.125 0.000 1.024 239 V CB -0.543 31.348 31.823 0.114 0.000 0.651 239 V HN 0.259 nan 8.190 nan 0.000 0.449 240 N N 0.256 119.040 118.700 0.141 0.000 2.061 240 N HA -0.188 4.552 4.740 -0.001 0.000 0.193 240 N C 1.977 177.550 175.510 0.105 0.000 1.030 240 N CA 1.551 54.677 53.050 0.126 0.000 0.856 240 N CB -0.428 38.109 38.487 0.084 0.000 1.023 240 N HN 0.346 nan 8.380 nan 0.000 0.424 241 R N 1.073 121.619 120.500 0.076 0.000 2.080 241 R HA -0.102 4.237 4.340 -0.001 0.000 0.236 241 R C 2.097 178.447 176.300 0.083 0.000 1.137 241 R CA 1.430 57.565 56.100 0.059 0.000 0.943 241 R CB -0.222 30.097 30.300 0.031 0.000 0.846 241 R HN 0.240 nan 8.270 nan 0.000 0.431 242 K N 0.064 120.530 120.400 0.110 0.000 2.020 242 K HA -0.151 4.169 4.320 -0.001 0.000 0.212 242 K C 1.969 178.712 176.600 0.240 0.000 1.050 242 K CA 1.850 58.221 56.287 0.141 0.000 0.929 242 K CB -0.057 32.543 32.500 0.167 0.000 0.714 242 K HN 0.033 nan 8.250 nan 0.000 0.443 243 V N 0.914 120.995 119.914 0.279 0.000 2.358 243 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 243 V C 2.367 178.624 176.094 0.271 0.000 1.047 243 V CA 1.964 64.466 62.300 0.338 0.000 1.035 243 V CB -0.636 31.340 31.823 0.256 0.000 0.658 243 V HN 0.488 nan 8.190 nan 0.000 0.452 244 A N 0.543 123.464 122.820 0.169 0.000 1.969 244 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 244 A C 2.393 180.013 177.584 0.060 0.000 1.169 244 A CA 2.347 54.448 52.037 0.107 0.000 0.635 244 A CB -0.604 18.438 19.000 0.070 0.000 0.810 244 A HN 0.643 nan 8.150 nan 0.000 0.445 245 T N -3.659 110.920 114.554 0.043 0.000 3.023 245 T HA 0.155 4.504 4.350 -0.001 0.000 0.249 245 T C 1.365 176.009 174.700 -0.093 0.000 1.050 245 T CA 0.805 62.892 62.100 -0.020 0.000 1.088 245 T CB -0.025 68.832 68.868 -0.019 0.000 0.946 245 T HN 0.521 nan 8.240 nan 0.000 0.480 246 E N -0.071 120.047 120.200 -0.136 0.000 2.452 246 E HA 0.263 4.613 4.350 -0.001 0.000 0.197 246 E C -0.742 175.448 176.600 -0.684 0.000 1.022 246 E CA 0.049 56.212 56.400 -0.395 0.000 0.890 246 E CB 0.256 29.661 29.700 -0.491 0.000 0.918 246 E HN 0.475 nan 8.360 nan 0.000 0.496 247 F N 0.983 120.671 119.950 -0.437 0.000 2.508 247 F HA 0.417 4.944 4.527 -0.001 0.000 0.325 247 F C 0.048 175.415 175.800 -0.722 0.000 1.090 247 F CA -0.782 56.702 58.000 -0.860 0.000 0.945 247 F CB 1.894 39.960 39.000 -1.557 0.000 1.156 247 F HN -0.258 nan 8.300 nan 0.000 0.463 248 E N 1.198 121.104 120.200 -0.489 0.000 2.347 248 E HA 0.321 4.671 4.350 -0.001 0.000 0.285 248 E C -1.261 175.296 176.600 -0.072 0.000 0.925 248 E CA -0.648 55.624 56.400 -0.214 0.000 0.779 248 E CB 1.696 31.300 29.700 -0.159 0.000 1.233 248 E HN 0.647 nan 8.360 nan 0.000 0.414 249 S N 3.056 118.731 115.700 -0.041 0.000 2.572 249 S HA 0.321 4.791 4.470 -0.001 0.000 0.279 249 S C -0.334 174.290 174.600 0.039 0.000 1.341 249 S CA -0.487 57.642 58.200 -0.118 0.000 1.043 249 S CB 0.457 63.195 63.200 -0.770 0.000 0.887 249 S HN 0.422 nan 8.310 nan 0.000 0.516 250 F N 1.741 121.721 119.950 0.050 0.000 2.493 250 F HA 0.641 5.168 4.527 -0.000 0.000 0.329 250 F C -0.217 175.679 175.800 0.161 0.000 1.126 250 F CA -0.138 57.955 58.000 0.155 0.000 0.937 250 F CB 1.883 40.915 39.000 0.053 0.000 1.146 250 F HN 0.845 nan 8.300 nan 0.000 0.442 251 S N 4.910 120.358 115.700 -0.420 0.000 2.535 251 S HA 0.364 4.834 4.470 -0.001 0.000 0.272 251 S C -0.075 174.095 174.600 -0.716 0.000 1.149 251 S CA -0.583 57.408 58.200 -0.348 0.000 0.888 251 S CB 0.588 63.878 63.200 0.150 0.000 1.110 251 S HN 0.603 nan 8.310 nan 0.000 0.463 252 F N 1.581 121.374 119.950 -0.261 0.000 2.699 252 F HA 0.174 4.700 4.527 -0.001 0.000 0.298 252 F C 1.342 177.071 175.800 -0.118 0.000 1.154 252 F CA 0.400 58.270 58.000 -0.217 0.000 1.457 252 F CB 0.293 39.255 39.000 -0.064 0.000 1.106 252 F HN 0.492 nan 8.300 nan 0.000 0.585 253 D N 0.129 120.593 120.400 0.107 0.000 2.349 253 D HA 0.315 4.954 4.640 -0.001 0.000 0.232 253 D C 1.029 177.357 176.300 0.046 0.000 1.071 253 D CA 0.072 54.137 54.000 0.108 0.000 0.832 253 D CB 1.775 42.713 40.800 0.230 0.000 1.086 253 D HN 0.078 nan 8.370 nan 0.000 0.504 254 A N 3.320 126.130 122.820 -0.016 0.000 1.958 254 A HA -0.223 4.096 4.320 -0.001 0.000 0.221 254 A C 2.034 179.587 177.584 -0.051 0.000 1.178 254 A CA 2.099 54.129 52.037 -0.011 0.000 0.642 254 A CB -0.688 18.300 19.000 -0.020 0.000 0.816 254 A HN 0.679 nan 8.150 nan 0.000 0.453 255 T N -0.810 113.616 114.554 -0.214 0.000 2.721 255 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 255 T C 0.895 175.301 174.700 -0.490 0.000 1.038 255 T CA 1.849 63.656 62.100 -0.489 0.000 1.145 255 T CB -0.439 67.879 68.868 -0.917 0.000 0.858 255 T HN 0.560 nan 8.240 nan 0.000 0.459 256 F N -0.789 119.242 119.950 0.135 0.000 2.668 256 F HA 0.347 4.873 4.527 -0.001 0.000 0.301 256 F C 0.566 176.484 175.800 0.197 0.000 1.106 256 F CA -0.915 57.231 58.000 0.243 0.000 1.289 256 F CB 0.115 39.274 39.000 0.265 0.000 1.006 256 F HN 0.091 nan 8.300 nan 0.000 0.535 257 H N 0.752 119.872 119.070 0.084 0.000 2.473 257 H HA 0.620 5.176 4.556 -0.001 0.000 0.327 257 H C 0.577 175.886 175.328 -0.032 0.000 1.105 257 H CA -0.452 55.566 56.048 -0.051 0.000 1.280 257 H CB 1.442 31.107 29.762 -0.162 0.000 1.450 257 H HN 0.198 nan 8.280 nan 0.000 0.492 258 A N 3.268 125.730 122.820 -0.597 0.000 2.925 258 A HA -0.169 4.151 4.320 -0.001 0.000 0.265 258 A C -0.134 177.349 177.584 -0.168 0.000 1.419 258 A CA 0.721 52.488 52.037 -0.449 0.000 0.807 258 A CB -2.086 16.626 19.000 -0.481 0.000 1.043 258 A HN 0.516 nan 8.150 nan 0.000 0.600 259 K N 0.184 120.508 120.400 -0.126 0.000 2.087 259 K HA 0.700 5.019 4.320 -0.001 0.000 0.255 259 K C 0.320 176.928 176.600 0.013 0.000 0.988 259 K CA -0.316 55.972 56.287 0.002 0.000 0.915 259 K CB 0.989 33.600 32.500 0.186 0.000 1.043 259 K HN 0.406 nan 8.250 nan 0.000 0.457 260 K N 1.069 121.555 120.400 0.143 0.000 2.378 260 K HA 0.411 4.730 4.320 -0.001 0.000 0.244 260 K C -0.800 175.978 176.600 0.296 0.000 1.039 260 K CA -0.815 55.593 56.287 0.202 0.000 0.863 260 K CB 1.946 34.507 32.500 0.101 0.000 1.326 260 K HN 0.553 nan 8.250 nan 0.000 0.460 261 Q N 0.883 120.862 119.800 0.299 0.000 2.295 261 Q HA 0.446 4.785 4.340 -0.001 0.000 0.268 261 Q C -1.852 174.236 176.000 0.147 0.000 1.010 261 Q CA -0.664 55.291 55.803 0.254 0.000 0.856 261 Q CB 2.002 30.999 28.738 0.433 0.000 1.349 261 Q HN 0.524 nan 8.270 nan 0.000 0.412 262 I N 5.226 125.813 120.570 0.028 0.000 2.406 262 I HA 0.536 4.706 4.170 -0.001 0.000 0.290 262 I C -2.548 173.565 176.117 -0.007 0.000 0.999 262 I CA -2.270 59.041 61.300 0.019 0.000 1.124 262 I CB 1.793 39.776 38.000 -0.028 0.000 1.289 262 I HN 0.533 nan 8.210 nan 0.000 0.441 263 P HA 0.172 nan 4.420 nan 0.000 0.274 263 P C -1.392 175.893 177.300 -0.026 0.000 1.260 263 P CA -0.479 62.581 63.100 -0.066 0.000 0.793 263 P CB 0.502 32.203 31.700 0.002 0.000 1.048 264 C N 1.940 121.229 119.300 -0.018 0.000 2.381 264 C HA 0.570 5.030 4.460 -0.001 0.000 0.328 264 C C -0.625 174.459 174.990 0.156 0.000 1.190 264 C CA -0.602 58.447 59.018 0.051 0.000 1.369 264 C CB -1.297 26.440 27.740 -0.005 0.000 2.029 264 C HN 0.380 nan 8.230 nan 0.000 0.448 265 I N 6.742 127.387 120.570 0.126 0.000 2.297 265 I HA 0.356 4.525 4.170 -0.001 0.000 0.291 265 I C -0.276 175.944 176.117 0.171 0.000 1.033 265 I CA -0.213 61.173 61.300 0.144 0.000 1.253 265 I CB 1.201 39.246 38.000 0.074 0.000 1.396 265 I HN 0.340 nan 8.210 nan 0.000 0.476 266 V N 5.024 125.096 119.914 0.263 0.000 2.313 266 V HA 0.272 4.391 4.120 -0.001 0.000 0.278 266 V C 0.159 176.440 176.094 0.312 0.000 1.017 266 V CA -0.349 62.114 62.300 0.271 0.000 0.823 266 V CB 1.138 33.158 31.823 0.328 0.000 1.010 266 V HN 0.770 nan 8.190 nan 0.000 0.443 267 S N 6.546 122.380 115.700 0.224 0.000 2.474 267 S HA 0.578 5.047 4.470 -0.001 0.000 0.321 267 S C 0.341 175.073 174.600 0.221 0.000 1.080 267 S CA -0.785 57.549 58.200 0.224 0.000 1.106 267 S CB 0.769 64.061 63.200 0.154 0.000 0.984 267 S HN 0.617 nan 8.310 nan 0.000 0.464 268 M N 5.517 125.285 119.600 0.279 0.000 2.756 268 M HA 0.334 4.813 4.480 -0.001 0.000 0.320 268 M C -0.624 175.828 176.300 0.253 0.000 1.245 268 M CA -0.055 55.398 55.300 0.254 0.000 0.972 268 M CB -1.164 31.613 32.600 0.295 0.000 1.327 268 M HN 0.399 nan 8.290 nan 0.000 0.505 269 L N 1.436 122.802 121.223 0.239 0.000 2.417 269 L HA 0.253 4.592 4.340 -0.001 0.000 0.268 269 L C 1.570 178.558 176.870 0.197 0.000 1.158 269 L CA -0.074 54.937 54.840 0.284 0.000 0.819 269 L CB 0.846 43.095 42.059 0.316 0.000 1.112 269 L HN 0.416 nan 8.230 nan 0.000 0.458 270 T N -2.510 112.143 114.554 0.166 0.000 2.985 270 T HA 0.251 4.601 4.350 -0.001 0.000 0.254 270 T C 0.492 175.102 174.700 -0.149 0.000 1.021 270 T CA -0.157 61.952 62.100 0.015 0.000 0.957 270 T CB 0.315 69.197 68.868 0.024 0.000 1.047 270 T HN 0.473 nan 8.240 nan 0.000 0.511 271 K N 0.752 120.934 120.400 -0.363 0.000 2.433 271 K HA 0.557 4.877 4.320 -0.001 0.000 0.252 271 K C -1.071 175.401 176.600 -0.213 0.000 1.015 271 K CA -0.883 55.112 56.287 -0.487 0.000 0.860 271 K CB 2.136 34.030 32.500 -1.010 0.000 1.359 271 K HN 0.105 nan 8.250 nan 0.000 0.452 272 E N 1.014 121.151 120.200 -0.105 0.000 2.354 272 E HA 0.186 4.536 4.350 -0.001 0.000 0.269 272 E C -1.090 175.530 176.600 0.033 0.000 1.036 272 E CA -0.505 55.874 56.400 -0.035 0.000 0.876 272 E CB 0.772 30.494 29.700 0.036 0.000 1.009 272 E HN 0.151 nan 8.360 nan 0.000 0.416 273 L N 3.833 124.980 121.223 -0.127 0.000 2.325 273 L HA 0.378 4.717 4.340 -0.001 0.000 0.281 273 L C -1.882 174.647 176.870 -0.568 0.000 1.004 273 L CA -0.409 54.321 54.840 -0.184 0.000 0.823 273 L CB 0.519 42.469 42.059 -0.182 0.000 1.236 273 L HN 0.431 nan 8.230 nan 0.000 0.415 274 Y N 5.047 125.093 120.300 -0.423 0.000 2.338 274 Y HA 0.353 4.903 4.550 -0.001 0.000 0.333 274 Y C 0.141 175.805 175.900 -0.395 0.000 0.968 274 Y CA -0.450 57.345 58.100 -0.509 0.000 1.123 274 Y CB 1.382 39.234 38.460 -1.012 0.000 1.165 274 Y HN 0.537 nan 8.280 nan 0.000 0.452 275 F N 1.350 121.384 119.950 0.140 0.000 2.771 275 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 275 F C 0.768 176.707 175.800 0.232 0.000 1.177 275 F CA 0.063 58.150 58.000 0.144 0.000 1.450 275 F CB -0.702 38.365 39.000 0.111 0.000 1.114 275 F HN 0.585 nan 8.300 nan 0.000 0.587 276 Y N -3.304 117.138 120.300 0.237 0.000 2.583 276 Y HA 0.488 5.038 4.550 -0.001 0.000 0.116 276 Y C 1.003 177.034 175.900 0.219 0.000 0.926 276 Y CA -1.389 56.828 58.100 0.194 0.000 1.758 276 Y CB -0.766 37.802 38.460 0.179 0.000 1.119 276 Y HN -0.072 nan 8.280 nan 0.000 0.307 277 H N 0.000 118.922 119.070 -0.246 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 55.885 56.048 -0.271 0.000 1.023 277 H CB 0.000 29.493 29.762 -0.448 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496