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 3dej_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 TXXXXXXXXX DATA SEQUENCE XXKIPVDADF 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 0.000 176.285 176.300 -0.026 0.000 2.045 34 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 34 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 35 N N -0.362 118.330 118.700 -0.012 0.000 2.236 35 N HA 0.150 4.890 4.740 -0.001 0.000 0.196 35 N C -0.139 175.357 175.510 -0.023 0.000 1.114 35 N CA 0.080 53.120 53.050 -0.016 0.000 0.859 35 N CB 0.936 39.432 38.487 0.015 0.000 0.982 35 N HN 0.101 nan 8.380 nan 0.000 0.493 36 S N -1.046 114.649 115.700 -0.007 0.000 2.599 36 S HA 0.446 4.916 4.470 -0.001 0.000 0.287 36 S C -0.713 173.876 174.600 -0.019 0.000 1.105 36 S CA -0.958 57.257 58.200 0.025 0.000 0.899 36 S CB 1.064 64.389 63.200 0.208 0.000 1.100 36 S HN -0.004 nan 8.310 nan 0.000 0.482 37 Y N 1.272 121.610 120.300 0.062 0.000 2.511 37 Y HA 0.222 4.771 4.550 -0.001 0.000 0.347 37 Y C 1.210 177.150 175.900 0.067 0.000 1.257 37 Y CA 0.305 58.430 58.100 0.042 0.000 1.469 37 Y CB 0.542 38.998 38.460 -0.007 0.000 1.353 37 Y HN 0.654 nan 8.280 nan 0.000 0.617 38 K N 2.693 123.266 120.400 0.289 0.000 2.219 38 K HA 0.127 4.446 4.320 -0.001 0.000 0.280 38 K C -0.144 176.618 176.600 0.270 0.000 1.104 38 K CA -0.209 56.230 56.287 0.253 0.000 0.925 38 K CB 0.090 32.774 32.500 0.306 0.000 1.261 38 K HN 0.591 nan 8.250 nan 0.000 0.445 39 M N 2.642 122.353 119.600 0.185 0.000 2.493 39 M HA -0.012 4.467 4.480 -0.001 0.000 0.244 39 M C 0.323 176.714 176.300 0.151 0.000 1.182 39 M CA 0.392 55.773 55.300 0.136 0.000 0.981 39 M CB -0.113 32.532 32.600 0.075 0.000 1.551 39 M HN 0.501 nan 8.290 nan 0.000 0.476 40 D N -1.238 119.274 120.400 0.187 0.000 2.462 40 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 40 D C 0.040 176.405 176.300 0.109 0.000 1.173 40 D CA -0.294 53.772 54.000 0.109 0.000 0.831 40 D CB -0.161 40.661 40.800 0.037 0.000 1.001 40 D HN 0.070 nan 8.370 nan 0.000 0.499 41 Y N 1.636 121.939 120.300 0.005 0.000 2.394 41 Y HA 0.087 4.637 4.550 -0.001 0.000 0.351 41 Y C -0.581 175.315 175.900 -0.006 0.000 1.272 41 Y CA -1.225 56.877 58.100 0.003 0.000 1.508 41 Y CB -0.300 38.165 38.460 0.009 0.000 1.369 41 Y HN -0.108 nan 8.280 nan 0.000 0.639 42 P HA -0.173 nan 4.420 nan 0.000 0.216 42 P C -0.496 176.840 177.300 0.060 0.000 1.153 42 P CA 1.592 64.737 63.100 0.075 0.000 0.858 42 P CB 0.343 32.080 31.700 0.061 0.000 0.789 43 E N -1.684 118.560 120.200 0.074 0.000 2.212 43 E HA 0.255 4.605 4.350 -0.001 0.000 0.268 43 E C 1.129 177.705 176.600 -0.039 0.000 0.902 43 E CA -0.756 55.648 56.400 0.007 0.000 0.779 43 E CB 1.263 30.966 29.700 0.006 0.000 1.172 43 E HN -0.199 nan 8.360 nan 0.000 0.409 44 M N 0.935 120.440 119.600 -0.158 0.000 2.175 44 M HA 0.052 4.532 4.480 -0.001 0.000 0.264 44 M C 0.886 177.004 176.300 -0.303 0.000 1.063 44 M CA 1.464 56.559 55.300 -0.342 0.000 1.119 44 M CB -0.842 31.309 32.600 -0.748 0.000 1.377 44 M HN 0.800 nan 8.290 nan 0.000 0.415 45 G N 0.065 108.765 108.800 -0.167 0.000 2.347 45 G HA2 0.184 4.144 3.960 -0.001 0.000 0.341 45 G HA3 0.184 4.144 3.960 -0.001 0.000 0.341 45 G C -1.719 173.317 174.900 0.227 0.000 1.287 45 G CA -0.754 44.404 45.100 0.097 0.000 0.984 45 G HN 0.331 nan 8.290 nan 0.000 0.526 46 L N -1.944 119.464 121.223 0.308 0.000 2.325 46 L HA 0.838 5.178 4.340 -0.001 0.000 0.278 46 L C 0.459 177.348 176.870 0.032 0.000 1.023 46 L CA -1.290 53.687 54.840 0.228 0.000 0.811 46 L CB 1.480 43.666 42.059 0.212 0.000 1.249 46 L HN 1.033 nan 8.230 nan 0.000 0.431 47 C N 5.551 124.787 119.300 -0.107 0.000 2.225 47 C HA 0.648 5.108 4.460 -0.001 0.000 0.323 47 C C -0.050 174.723 174.990 -0.362 0.000 1.164 47 C CA -0.575 58.155 59.018 -0.480 0.000 1.565 47 C CB -0.966 26.392 27.740 -0.637 0.000 2.124 47 C HN 0.672 nan 8.230 nan 0.000 0.461 48 I N 7.655 127.974 120.570 -0.419 0.000 2.312 48 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 48 I C 0.294 176.251 176.117 -0.267 0.000 1.031 48 I CA -0.274 60.891 61.300 -0.225 0.000 1.293 48 I CB 0.779 38.732 38.000 -0.078 0.000 1.403 48 I HN 0.567 nan 8.210 nan 0.000 0.484 49 I N 7.439 127.904 120.570 -0.175 0.000 2.355 49 I HA 0.404 4.574 4.170 -0.001 0.000 0.288 49 I C -0.043 176.031 176.117 -0.072 0.000 0.999 49 I CA -0.473 60.739 61.300 -0.146 0.000 1.163 49 I CB 1.497 39.420 38.000 -0.128 0.000 1.316 49 I HN 0.318 nan 8.210 nan 0.000 0.454 50 I N 6.285 126.827 120.570 -0.048 0.000 2.339 50 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 50 I C -0.015 176.101 176.117 -0.002 0.000 0.994 50 I CA -0.317 60.977 61.300 -0.009 0.000 1.191 50 I CB 1.194 39.207 38.000 0.022 0.000 1.343 50 I HN 0.621 nan 8.210 nan 0.000 0.458 51 N N 5.938 124.633 118.700 -0.008 0.000 2.623 51 N HA 0.253 4.993 4.740 -0.001 0.000 0.256 51 N C -1.172 174.320 175.510 -0.030 0.000 1.045 51 N CA -0.541 52.503 53.050 -0.010 0.000 0.863 51 N CB 0.687 39.166 38.487 -0.014 0.000 1.182 51 N HN 0.524 nan 8.380 nan 0.000 0.523 52 N N 2.880 121.566 118.700 -0.024 0.000 2.462 52 N HA 0.109 4.849 4.740 -0.001 0.000 0.242 52 N C 0.521 175.949 175.510 -0.137 0.000 1.010 52 N CA -0.195 52.782 53.050 -0.122 0.000 0.939 52 N CB 1.971 40.410 38.487 -0.080 0.000 1.127 52 N HN 0.600 nan 8.380 nan 0.000 0.509 53 K N 1.697 121.981 120.400 -0.194 0.000 2.172 53 K HA 0.209 4.529 4.320 -0.001 0.000 0.203 53 K C -0.240 176.303 176.600 -0.096 0.000 1.040 53 K CA 0.516 56.757 56.287 -0.076 0.000 0.974 53 K CB 0.389 32.863 32.500 -0.043 0.000 0.857 53 K HN 0.381 nan 8.250 nan 0.000 0.464 54 N N 0.121 118.642 118.700 -0.298 0.000 2.314 54 N HA 0.267 5.007 4.740 -0.001 0.000 0.304 54 N C -1.305 173.936 175.510 -0.449 0.000 1.073 54 N CA -0.308 52.640 53.050 -0.171 0.000 0.822 54 N CB 1.409 39.860 38.487 -0.061 0.000 1.280 54 N HN -0.089 nan 8.380 nan 0.000 0.489 55 F N -0.253 119.767 119.950 0.118 0.000 2.579 55 F HA 0.332 4.859 4.527 -0.001 0.000 0.324 55 F C 1.018 176.935 175.800 0.195 0.000 1.058 55 F CA -0.748 57.358 58.000 0.177 0.000 0.944 55 F CB 0.987 40.068 39.000 0.135 0.000 1.245 55 F HN 0.217 nan 8.300 nan 0.000 0.477 56 H N 2.640 121.826 119.070 0.193 0.000 2.803 56 H HA 0.077 4.633 4.556 -0.001 0.000 0.330 56 H C 0.600 175.991 175.328 0.105 0.000 1.057 56 H CA -0.419 55.697 56.048 0.113 0.000 1.458 56 H CB 1.197 31.016 29.762 0.095 0.000 1.470 56 H HN 0.471 nan 8.280 nan 0.000 0.560 57 K N 1.787 122.274 120.400 0.144 0.000 2.173 57 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 57 K C 2.034 178.688 176.600 0.090 0.000 1.046 57 K CA 1.485 57.827 56.287 0.092 0.000 0.929 57 K CB -0.387 32.142 32.500 0.047 0.000 0.720 57 K HN 0.614 nan 8.250 nan 0.000 0.453 58 S N 0.464 116.236 115.700 0.120 0.000 2.419 58 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 58 S C 2.037 176.681 174.600 0.074 0.000 1.016 58 S CA 1.686 59.942 58.200 0.093 0.000 0.974 58 S CB -0.785 62.483 63.200 0.113 0.000 0.786 58 S HN 0.509 nan 8.310 nan 0.000 0.492 59 T N -2.479 112.131 114.554 0.093 0.000 3.067 59 T HA 0.396 4.746 4.350 -0.001 0.000 0.261 59 T C 1.816 176.490 174.700 -0.043 0.000 1.110 59 T CA 0.841 62.965 62.100 0.040 0.000 1.113 59 T CB -0.729 68.186 68.868 0.078 0.000 0.917 59 T HN 1.095 nan 8.240 nan 0.000 0.499 60 G N 1.561 110.349 108.800 -0.020 0.000 2.196 60 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.268 60 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.268 60 G C 0.119 174.936 174.900 -0.139 0.000 0.975 60 G CA 0.628 45.691 45.100 -0.063 0.000 0.648 60 G HN 0.601 nan 8.290 nan 0.000 0.538 61 M N 1.811 121.291 119.600 -0.200 0.000 2.242 61 M HA 0.363 4.843 4.480 -0.001 0.000 0.344 61 M C 1.401 177.573 176.300 -0.214 0.000 1.140 61 M CA 0.352 55.401 55.300 -0.418 0.000 1.160 61 M CB 0.770 32.903 32.600 -0.778 0.000 1.491 61 M HN 0.376 nan 8.290 nan 0.000 0.459 62 T N -0.530 113.887 114.554 -0.228 0.000 2.788 62 T HA 0.218 4.568 4.350 -0.001 0.000 0.287 62 T C 0.293 175.138 174.700 0.242 0.000 1.007 62 T CA -0.962 61.146 62.100 0.014 0.000 1.005 62 T CB 1.119 69.972 68.868 -0.024 0.000 1.012 62 T HN 0.590 nan 8.240 nan 0.000 0.530 63 S N -0.196 115.629 115.700 0.208 0.000 2.545 63 S HA 0.253 4.722 4.470 -0.001 0.000 0.275 63 S C 0.403 175.115 174.600 0.187 0.000 1.299 63 S CA -0.802 57.543 58.200 0.242 0.000 1.048 63 S CB -0.095 63.192 63.200 0.145 0.000 0.938 63 S HN 0.566 nan 8.310 nan 0.000 0.496 64 R N 3.395 124.005 120.500 0.184 0.000 3.657 64 R HA 0.161 4.501 4.340 -0.001 0.000 0.220 64 R C -0.127 176.211 176.300 0.063 0.000 1.548 64 R CA -0.193 55.952 56.100 0.074 0.000 1.465 64 R CB 0.015 30.320 30.300 0.008 0.000 1.330 64 R HN 0.505 nan 8.270 nan 0.000 0.707 65 S N 0.389 116.131 115.700 0.068 0.000 2.537 65 S HA 0.208 4.678 4.470 -0.001 0.000 0.286 65 S C 1.440 176.075 174.600 0.058 0.000 1.299 65 S CA 0.374 58.611 58.200 0.061 0.000 1.067 65 S CB 1.173 64.410 63.200 0.063 0.000 0.864 65 S HN 0.863 nan 8.310 nan 0.000 0.494 66 G N 2.076 110.907 108.800 0.052 0.000 2.195 66 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.246 66 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.246 66 G C 0.923 175.852 174.900 0.048 0.000 0.984 66 G CA 0.520 45.653 45.100 0.055 0.000 0.633 66 G HN 0.782 nan 8.290 nan 0.000 0.525 67 T N 0.296 114.873 114.554 0.038 0.000 2.803 67 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 67 T C 1.947 176.662 174.700 0.025 0.000 1.052 67 T CA 2.142 64.260 62.100 0.030 0.000 1.136 67 T CB -0.412 68.469 68.868 0.021 0.000 0.864 67 T HN 0.446 nan 8.240 nan 0.000 0.467 68 D N 0.537 120.950 120.400 0.022 0.000 2.221 68 D HA -0.069 4.570 4.640 -0.001 0.000 0.204 68 D C 2.125 178.438 176.300 0.021 0.000 0.982 68 D CA 0.821 54.830 54.000 0.016 0.000 0.857 68 D CB -0.105 40.703 40.800 0.013 0.000 0.934 68 D HN 0.363 nan 8.370 nan 0.000 0.475 69 V N 1.584 121.517 119.914 0.030 0.000 2.407 69 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 69 V C 1.996 178.110 176.094 0.033 0.000 1.055 69 V CA 1.576 63.897 62.300 0.035 0.000 1.049 69 V CB -0.290 31.562 31.823 0.049 0.000 0.662 69 V HN 0.046 nan 8.190 nan 0.000 0.455 70 D N 0.423 120.844 120.400 0.035 0.000 2.091 70 D HA -0.067 4.573 4.640 -0.001 0.000 0.199 70 D C 2.300 178.612 176.300 0.021 0.000 0.980 70 D CA 1.625 55.644 54.000 0.032 0.000 0.831 70 D CB -0.392 40.432 40.800 0.039 0.000 0.987 70 D HN 0.391 nan 8.370 nan 0.000 0.460 71 A N 1.402 124.231 122.820 0.015 0.000 1.873 71 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 71 A C 2.346 179.934 177.584 0.008 0.000 1.193 71 A CA 2.788 54.828 52.037 0.005 0.000 0.629 71 A CB -0.938 18.061 19.000 -0.001 0.000 0.826 71 A HN 0.250 nan 8.150 nan 0.000 0.447 72 A N -0.211 122.615 122.820 0.010 0.000 1.940 72 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 72 A C 2.000 179.589 177.584 0.009 0.000 1.176 72 A CA 2.210 54.252 52.037 0.009 0.000 0.631 72 A CB -0.657 18.349 19.000 0.010 0.000 0.814 72 A HN 0.596 nan 8.150 nan 0.000 0.446 73 N N -0.336 118.370 118.700 0.010 0.000 2.300 73 N HA 0.023 4.763 4.740 -0.001 0.000 0.179 73 N C 1.455 176.968 175.510 0.004 0.000 1.016 73 N CA 1.055 54.105 53.050 0.001 0.000 0.876 73 N CB -0.319 38.169 38.487 0.002 0.000 0.979 73 N HN 0.466 nan 8.380 nan 0.000 0.432 74 L N -0.120 121.122 121.223 0.032 0.000 2.209 74 L HA 0.110 4.450 4.340 -0.001 0.000 0.207 74 L C 2.522 179.473 176.870 0.135 0.000 1.094 74 L CA 0.454 55.358 54.840 0.106 0.000 0.790 74 L CB -0.240 41.873 42.059 0.090 0.000 0.932 74 L HN 0.118 nan 8.230 nan 0.000 0.447 75 R N 0.184 120.718 120.500 0.057 0.000 2.120 75 R HA -0.221 4.119 4.340 -0.001 0.000 0.234 75 R C 2.114 178.440 176.300 0.043 0.000 1.123 75 R CA 1.547 57.674 56.100 0.044 0.000 0.975 75 R CB 0.108 30.417 30.300 0.015 0.000 0.866 75 R HN 0.240 nan 8.270 nan 0.000 0.446 76 E N -0.551 119.660 120.200 0.018 0.000 2.016 76 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 76 E C 1.661 178.241 176.600 -0.034 0.000 0.985 76 E CA 2.086 58.482 56.400 -0.007 0.000 0.802 76 E CB -0.213 29.474 29.700 -0.020 0.000 0.762 76 E HN 0.169 nan 8.360 nan 0.000 0.448 77 T N -0.023 114.483 114.554 -0.080 0.000 2.737 77 T HA -0.148 4.202 4.350 -0.001 0.000 0.269 77 T C 1.381 175.884 174.700 -0.328 0.000 1.040 77 T CA 1.511 63.476 62.100 -0.225 0.000 1.142 77 T CB -0.390 68.294 68.868 -0.306 0.000 0.861 77 T HN 0.123 nan 8.240 nan 0.000 0.456 78 F N 0.623 120.497 119.950 -0.127 0.000 2.335 78 F HA 0.238 4.764 4.527 -0.001 0.000 0.296 78 F C 2.569 178.382 175.800 0.021 0.000 1.091 78 F CA 0.355 58.283 58.000 -0.120 0.000 1.399 78 F CB -0.178 38.670 39.000 -0.253 0.000 1.067 78 F HN -0.101 nan 8.300 nan 0.000 0.520 79 R N 0.194 120.784 120.500 0.151 0.000 2.120 79 R HA -0.147 4.193 4.340 -0.001 0.000 0.234 79 R C 1.544 177.876 176.300 0.055 0.000 1.123 79 R CA 1.262 57.423 56.100 0.101 0.000 0.975 79 R CB -0.337 29.997 30.300 0.057 0.000 0.866 79 R HN 0.194 nan 8.270 nan 0.000 0.446 80 N N 0.202 118.906 118.700 0.007 0.000 2.459 80 N HA -0.041 4.698 4.740 -0.001 0.000 0.181 80 N C 1.155 176.646 175.510 -0.031 0.000 1.046 80 N CA 0.576 53.611 53.050 -0.026 0.000 0.904 80 N CB 0.156 38.605 38.487 -0.064 0.000 0.964 80 N HN 0.184 nan 8.380 nan 0.000 0.444 81 L N -0.304 120.909 121.223 -0.017 0.000 2.592 81 L HA 0.107 4.447 4.340 -0.001 0.000 0.227 81 L C 0.147 177.058 176.870 0.068 0.000 1.127 81 L CA 0.178 55.020 54.840 0.005 0.000 0.884 81 L CB 0.132 42.148 42.059 -0.071 0.000 1.065 81 L HN 0.003 nan 8.230 nan 0.000 0.457 82 K N -0.841 119.593 120.400 0.057 0.000 3.330 82 K HA -0.193 4.127 4.320 -0.001 0.000 0.284 82 K C -0.887 175.662 176.600 -0.084 0.000 1.264 82 K CA 0.495 56.774 56.287 -0.014 0.000 0.832 82 K CB -2.034 30.435 32.500 -0.051 0.000 1.394 82 K HN 0.156 nan 8.250 nan 0.000 0.516 83 Y N 0.718 121.048 120.300 0.051 0.000 2.376 83 Y HA 0.273 4.823 4.550 -0.001 0.000 0.325 83 Y C 0.984 176.897 175.900 0.021 0.000 1.199 83 Y CA -0.601 57.526 58.100 0.046 0.000 1.206 83 Y CB 1.212 39.712 38.460 0.066 0.000 1.229 83 Y HN 0.068 nan 8.280 nan 0.000 0.480 84 E N 2.459 122.757 120.200 0.164 0.000 1.814 84 E HA 0.215 4.565 4.350 -0.001 0.000 0.264 84 E C -1.257 175.392 176.600 0.082 0.000 1.179 84 E CA -0.285 56.173 56.400 0.096 0.000 0.972 84 E CB 0.127 29.866 29.700 0.066 0.000 1.077 84 E HN 0.388 nan 8.360 nan 0.000 0.417 85 V N 5.375 125.328 119.914 0.065 0.000 2.508 85 V HA 0.144 4.264 4.120 -0.001 0.000 0.281 85 V C 0.493 176.583 176.094 -0.007 0.000 1.041 85 V CA 0.178 62.481 62.300 0.005 0.000 1.016 85 V CB 0.734 32.568 31.823 0.018 0.000 0.984 85 V HN 0.561 nan 8.190 nan 0.000 0.478 86 R N 3.877 124.358 120.500 -0.031 0.000 2.360 86 R HA 0.376 4.716 4.340 -0.001 0.000 0.318 86 R C -0.550 175.729 176.300 -0.035 0.000 0.950 86 R CA -0.548 55.541 56.100 -0.018 0.000 0.837 86 R CB 1.309 31.610 30.300 0.001 0.000 1.165 86 R HN 0.689 nan 8.270 nan 0.000 0.458 87 N N 1.525 120.211 118.700 -0.024 0.000 2.498 87 N HA 0.190 4.930 4.740 -0.001 0.000 0.287 87 N C -1.116 174.383 175.510 -0.018 0.000 1.097 87 N CA -0.174 52.860 53.050 -0.026 0.000 0.973 87 N CB 0.823 39.299 38.487 -0.019 0.000 1.153 87 N HN 0.165 nan 8.380 nan 0.000 0.472 88 K N 1.594 121.982 120.400 -0.019 0.000 2.601 88 K HA 0.409 4.729 4.320 -0.001 0.000 0.249 88 K C -1.632 174.959 176.600 -0.016 0.000 0.966 88 K CA -0.730 55.550 56.287 -0.012 0.000 0.827 88 K CB 0.710 33.208 32.500 -0.004 0.000 1.178 88 K HN 0.523 nan 8.250 nan 0.000 0.437 89 N N 2.232 120.921 118.700 -0.019 0.000 2.443 89 N HA 0.230 4.970 4.740 -0.001 0.000 0.295 89 N C -1.090 174.396 175.510 -0.040 0.000 1.076 89 N CA -0.454 52.578 53.050 -0.030 0.000 0.919 89 N CB 1.107 39.576 38.487 -0.029 0.000 1.176 89 N HN 0.501 nan 8.380 nan 0.000 0.487 90 D N 0.156 120.513 120.400 -0.072 0.000 2.697 90 D HA -0.161 4.479 4.640 -0.001 0.000 0.238 90 D C -0.541 175.727 176.300 -0.053 0.000 1.152 90 D CA 0.657 54.594 54.000 -0.104 0.000 0.666 90 D CB -0.964 39.776 40.800 -0.099 0.000 1.037 90 D HN 0.397 nan 8.370 nan 0.000 0.423 91 L N 0.109 121.311 121.223 -0.035 0.000 2.395 91 L HA 0.353 4.693 4.340 -0.001 0.000 0.269 91 L C 1.717 178.590 176.870 0.005 0.000 1.133 91 L CA -0.398 54.441 54.840 -0.001 0.000 0.812 91 L CB 0.984 43.052 42.059 0.014 0.000 1.125 91 L HN 0.178 nan 8.230 nan 0.000 0.452 92 T N -0.879 113.682 114.554 0.012 0.000 2.847 92 T HA 0.225 4.575 4.350 -0.001 0.000 0.279 92 T C 1.218 175.930 174.700 0.020 0.000 0.984 92 T CA -0.653 61.443 62.100 -0.007 0.000 0.988 92 T CB 1.003 69.853 68.868 -0.030 0.000 1.040 92 T HN 0.721 nan 8.240 nan 0.000 0.528 93 R N 0.868 121.381 120.500 0.021 0.000 2.103 93 R HA -0.149 4.190 4.340 -0.001 0.000 0.242 93 R C 1.889 178.210 176.300 0.036 0.000 1.142 93 R CA 1.886 58.008 56.100 0.037 0.000 0.960 93 R CB -0.872 29.445 30.300 0.029 0.000 0.858 93 R HN 0.703 nan 8.270 nan 0.000 0.439 94 E N 1.192 121.406 120.200 0.023 0.000 2.031 94 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 94 E C 1.987 178.600 176.600 0.022 0.000 0.994 94 E CA 1.862 58.277 56.400 0.025 0.000 0.800 94 E CB -0.136 29.575 29.700 0.018 0.000 0.752 94 E HN 0.538 nan 8.360 nan 0.000 0.447 95 E N 0.133 120.344 120.200 0.018 0.000 2.204 95 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 95 E C 2.059 178.670 176.600 0.018 0.000 0.990 95 E CA 0.755 57.163 56.400 0.014 0.000 0.821 95 E CB -0.157 29.553 29.700 0.016 0.000 0.750 95 E HN 0.302 nan 8.360 nan 0.000 0.477 96 I N 0.422 121.013 120.570 0.036 0.000 2.202 96 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 96 I C 2.329 178.475 176.117 0.048 0.000 1.091 96 I CA 0.746 62.079 61.300 0.056 0.000 1.368 96 I CB -0.218 37.831 38.000 0.082 0.000 1.058 96 I HN -0.022 nan 8.210 nan 0.000 0.410 97 V N 0.589 120.534 119.914 0.052 0.000 2.237 97 V HA -0.327 3.793 4.120 -0.001 0.000 0.245 97 V C 2.412 178.421 176.094 -0.141 0.000 1.046 97 V CA 2.113 64.438 62.300 0.041 0.000 1.007 97 V CB -0.714 31.189 31.823 0.133 0.000 0.638 97 V HN 0.436 nan 8.190 nan 0.000 0.445 98 E N -0.319 119.834 120.200 -0.079 0.000 2.132 98 E HA -0.359 3.991 4.350 -0.001 0.000 0.218 98 E C 2.117 178.634 176.600 -0.138 0.000 1.058 98 E CA 2.453 58.792 56.400 -0.101 0.000 0.882 98 E CB -0.310 29.366 29.700 -0.040 0.000 0.774 98 E HN 0.460 nan 8.360 nan 0.000 0.467 99 L N 0.067 121.242 121.223 -0.079 0.000 2.046 99 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 99 L C 2.200 179.035 176.870 -0.058 0.000 1.077 99 L CA 1.792 56.607 54.840 -0.042 0.000 0.747 99 L CB -0.344 41.723 42.059 0.013 0.000 0.896 99 L HN 0.203 nan 8.230 nan 0.000 0.432 100 M N -0.628 118.916 119.600 -0.094 0.000 2.067 100 M HA -0.186 4.293 4.480 -0.001 0.000 0.260 100 M C 2.484 178.515 176.300 -0.448 0.000 1.069 100 M CA 1.597 56.857 55.300 -0.067 0.000 1.117 100 M CB -1.249 31.401 32.600 0.084 0.000 1.334 100 M HN 0.314 nan 8.290 nan 0.000 0.407 101 R N 0.611 120.579 120.500 -0.886 0.000 2.159 101 R HA -0.238 4.102 4.340 -0.001 0.000 0.249 101 R C 1.679 177.768 176.300 -0.352 0.000 1.136 101 R CA 2.332 57.959 56.100 -0.788 0.000 0.951 101 R CB -0.221 29.714 30.300 -0.609 0.000 0.876 101 R HN 0.374 nan 8.270 nan 0.000 0.440 102 D N -0.804 119.463 120.400 -0.222 0.000 2.123 102 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 102 D C 1.926 178.185 176.300 -0.068 0.000 0.976 102 D CA 1.075 55.007 54.000 -0.113 0.000 0.831 102 D CB -0.213 40.545 40.800 -0.069 0.000 0.974 102 D HN 0.099 nan 8.370 nan 0.000 0.469 103 V N 1.431 121.330 119.914 -0.024 0.000 2.515 103 V HA -0.209 3.911 4.120 -0.001 0.000 0.250 103 V C 2.598 178.750 176.094 0.096 0.000 1.058 103 V CA 1.839 64.198 62.300 0.097 0.000 1.064 103 V CB -0.665 31.305 31.823 0.243 0.000 0.675 103 V HN 0.257 nan 8.190 nan 0.000 0.461 104 S N -0.155 115.435 115.700 -0.182 0.000 2.355 104 S HA -0.177 4.292 4.470 -0.001 0.000 0.222 104 S C 1.900 176.420 174.600 -0.134 0.000 1.031 104 S CA 0.865 58.829 58.200 -0.393 0.000 0.993 104 S CB -0.420 62.306 63.200 -0.790 0.000 0.859 104 S HN 0.434 nan 8.310 nan 0.000 0.453 105 K N 1.832 122.163 120.400 -0.116 0.000 2.585 105 K HA 0.164 4.484 4.320 -0.001 0.000 0.194 105 K C 0.797 177.383 176.600 -0.023 0.000 1.037 105 K CA 0.371 56.623 56.287 -0.058 0.000 0.964 105 K CB -0.261 32.202 32.500 -0.062 0.000 0.787 105 K HN 0.659 nan 8.250 nan 0.000 0.488 106 E N 0.640 120.836 120.200 -0.006 0.000 2.421 106 E HA -0.036 4.313 4.350 -0.001 0.000 0.253 106 E C -0.584 175.985 176.600 -0.052 0.000 1.277 106 E CA -0.007 56.357 56.400 -0.059 0.000 0.968 106 E CB 0.387 29.996 29.700 -0.152 0.000 1.040 106 E HN -0.028 nan 8.360 nan 0.000 0.512 107 D N -0.405 119.909 120.400 -0.143 0.000 2.454 107 D HA 0.088 4.728 4.640 -0.001 0.000 0.225 107 D C -0.062 176.151 176.300 -0.146 0.000 1.081 107 D CA -0.112 53.840 54.000 -0.079 0.000 0.864 107 D CB 0.315 41.088 40.800 -0.045 0.000 1.040 107 D HN 0.365 nan 8.370 nan 0.000 0.517 108 H N 1.861 120.926 119.070 -0.008 0.000 2.551 108 H HA 0.038 4.594 4.556 -0.001 0.000 0.271 108 H C 1.736 177.052 175.328 -0.020 0.000 0.984 108 H CA 0.333 56.372 56.048 -0.014 0.000 1.164 108 H CB 0.608 30.350 29.762 -0.032 0.000 1.437 108 H HN 0.431 nan 8.280 nan 0.000 0.550 109 S N 1.123 116.885 115.700 0.103 0.000 2.402 109 S HA -0.179 4.291 4.470 -0.001 0.000 0.233 109 S C 1.756 176.468 174.600 0.188 0.000 1.030 109 S CA 1.134 59.406 58.200 0.119 0.000 1.003 109 S CB -0.117 63.146 63.200 0.106 0.000 0.813 109 S HN 0.268 nan 8.310 nan 0.000 0.477 110 K N 0.560 121.049 120.400 0.149 0.000 2.444 110 K HA 0.228 4.548 4.320 -0.001 0.000 0.193 110 K C 0.120 176.827 176.600 0.177 0.000 1.024 110 K CA -0.001 56.416 56.287 0.217 0.000 1.077 110 K CB 0.248 32.817 32.500 0.115 0.000 0.833 110 K HN 0.307 nan 8.250 nan 0.000 0.517 111 R N -0.496 120.012 120.500 0.014 0.000 2.460 111 R HA 0.203 4.543 4.340 -0.001 0.000 0.303 111 R C 0.629 176.713 176.300 -0.360 0.000 0.968 111 R CA -0.286 55.774 56.100 -0.067 0.000 0.889 111 R CB 1.638 31.973 30.300 0.058 0.000 1.123 111 R HN -0.039 nan 8.270 nan 0.000 0.455 112 S N 0.292 115.815 115.700 -0.295 0.000 2.423 112 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 112 S C 0.721 175.167 174.600 -0.257 0.000 1.014 112 S CA 0.988 58.967 58.200 -0.368 0.000 0.965 112 S CB -0.045 63.096 63.200 -0.098 0.000 0.785 112 S HN 0.784 nan 8.310 nan 0.000 0.495 113 S N -0.406 115.225 115.700 -0.115 0.000 2.727 113 S HA 0.733 5.203 4.470 -0.001 0.000 0.278 113 S C -1.639 173.021 174.600 0.101 0.000 1.186 113 S CA -0.988 57.181 58.200 -0.053 0.000 0.836 113 S CB 1.363 64.557 63.200 -0.010 0.000 1.186 113 S HN 0.175 nan 8.310 nan 0.000 0.499 114 F N 0.587 120.430 119.950 -0.178 0.000 2.588 114 F HA 0.735 5.262 4.527 -0.001 0.000 0.314 114 F C -1.899 173.638 175.800 -0.438 0.000 1.134 114 F CA -0.574 57.267 58.000 -0.265 0.000 0.961 114 F CB 1.854 40.608 39.000 -0.409 0.000 1.239 114 F HN 0.597 nan 8.300 nan 0.000 0.448 115 V N 5.324 124.427 119.914 -1.351 0.000 2.531 115 V HA 0.440 4.560 4.120 -0.001 0.000 0.301 115 V C -0.951 174.148 176.094 -1.658 0.000 1.034 115 V CA -0.875 60.605 62.300 -1.367 0.000 0.865 115 V CB 1.499 32.589 31.823 -1.222 0.000 0.995 115 V HN 0.991 nan 8.190 nan 0.000 0.424 116 C N 6.229 124.627 119.300 -1.505 0.000 2.340 116 C HA 0.823 5.283 4.460 -0.001 0.000 0.323 116 C C -0.353 174.281 174.990 -0.592 0.000 1.260 116 C CA -0.188 58.218 59.018 -1.019 0.000 1.464 116 C CB 0.557 27.735 27.740 -0.937 0.000 2.156 116 C HN 0.724 nan 8.230 nan 0.000 0.476 117 V N 7.552 127.223 119.914 -0.405 0.000 2.459 117 V HA 0.521 4.641 4.120 -0.001 0.000 0.295 117 V C -0.238 175.804 176.094 -0.086 0.000 1.029 117 V CA -0.380 61.789 62.300 -0.218 0.000 0.874 117 V CB 1.519 33.202 31.823 -0.233 0.000 0.985 117 V HN 0.763 nan 8.190 nan 0.000 0.438 118 L N 5.984 127.209 121.223 0.004 0.000 2.333 118 L HA 0.621 4.960 4.340 -0.001 0.000 0.280 118 L C -0.857 176.054 176.870 0.068 0.000 1.004 118 L CA -0.429 54.442 54.840 0.052 0.000 0.820 118 L CB 1.684 43.802 42.059 0.098 0.000 1.247 118 L HN 0.422 nan 8.230 nan 0.000 0.416 119 L N 3.220 124.479 121.223 0.060 0.000 2.345 119 L HA 0.684 5.024 4.340 -0.001 0.000 0.274 119 L C -0.153 176.763 176.870 0.077 0.000 0.999 119 L CA -0.029 54.847 54.840 0.061 0.000 0.849 119 L CB 1.601 43.683 42.059 0.038 0.000 1.220 119 L HN 0.696 nan 8.230 nan 0.000 0.422 120 S N 0.445 116.199 115.700 0.089 0.000 2.636 120 S HA 0.416 4.885 4.470 -0.001 0.000 0.266 120 S C -0.987 173.667 174.600 0.090 0.000 1.147 120 S CA -0.787 57.498 58.200 0.141 0.000 0.815 120 S CB 1.063 64.416 63.200 0.256 0.000 1.119 120 S HN 0.580 nan 8.310 nan 0.000 0.470 121 H N 0.338 119.511 119.070 0.170 0.000 2.836 121 H HA 0.505 5.061 4.556 -0.001 0.000 0.368 121 H C 0.747 176.250 175.328 0.292 0.000 1.164 121 H CA 1.136 57.208 56.048 0.039 0.000 1.425 121 H CB 0.469 30.032 29.762 -0.332 0.000 1.414 121 H HN 0.900 nan 8.280 nan 0.000 0.614 122 G N 0.298 109.345 108.800 0.410 0.000 2.623 122 G HA2 0.443 4.403 3.960 -0.001 0.000 0.290 122 G HA3 0.443 4.403 3.960 -0.001 0.000 0.290 122 G C -1.257 173.820 174.900 0.294 0.000 1.437 122 G CA -0.687 44.646 45.100 0.388 0.000 0.798 122 G HN 0.510 nan 8.290 nan 0.000 0.488 123 E N -0.722 119.594 120.200 0.193 0.000 2.410 123 E HA 0.395 4.745 4.350 -0.001 0.000 0.269 123 E C -1.031 175.586 176.600 0.029 0.000 0.937 123 E CA -1.016 55.447 56.400 0.106 0.000 0.793 123 E CB 2.299 32.066 29.700 0.112 0.000 1.314 123 E HN 0.428 nan 8.360 nan 0.000 0.447 124 E N 0.327 120.522 120.200 -0.008 0.000 2.752 124 E HA -0.004 4.346 4.350 -0.001 0.000 0.241 124 E C 0.601 177.172 176.600 -0.048 0.000 1.016 124 E CA 1.580 57.951 56.400 -0.049 0.000 0.952 124 E CB -0.443 29.217 29.700 -0.066 0.000 0.921 124 E HN 0.720 nan 8.360 nan 0.000 0.515 125 G N 4.074 112.851 108.800 -0.039 0.000 2.155 125 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.257 125 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.257 125 G C 0.238 175.124 174.900 -0.023 0.000 0.983 125 G CA 0.388 45.474 45.100 -0.025 0.000 0.676 125 G HN 0.510 nan 8.290 nan 0.000 0.528 126 I N 1.426 121.981 120.570 -0.026 0.000 2.569 126 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 126 I C -0.020 176.058 176.117 -0.066 0.000 1.088 126 I CA -1.351 59.890 61.300 -0.098 0.000 1.047 126 I CB 1.832 39.702 38.000 -0.217 0.000 1.237 126 I HN 0.138 nan 8.210 nan 0.000 0.421 127 I N 2.512 123.046 120.570 -0.059 0.000 2.525 127 I HA 0.551 4.720 4.170 -0.001 0.000 0.301 127 I C -1.250 174.821 176.117 -0.077 0.000 0.992 127 I CA -0.580 60.738 61.300 0.029 0.000 1.162 127 I CB 1.265 39.336 38.000 0.118 0.000 1.332 127 I HN 0.307 nan 8.210 nan 0.000 0.458 128 F N 3.243 123.285 119.950 0.153 0.000 2.410 128 F HA 0.625 5.152 4.527 -0.001 0.000 0.348 128 F C 1.396 177.340 175.800 0.241 0.000 1.106 128 F CA 0.112 58.229 58.000 0.196 0.000 1.163 128 F CB 1.473 40.605 39.000 0.219 0.000 1.129 128 F HN 0.723 nan 8.300 nan 0.000 0.516 129 G N 0.666 109.652 108.800 0.311 0.000 2.572 129 G HA2 0.293 4.253 3.960 -0.001 0.000 0.261 129 G HA3 0.293 4.253 3.960 -0.001 0.000 0.261 129 G C 0.937 176.035 174.900 0.329 0.000 1.197 129 G CA -0.078 45.161 45.100 0.233 0.000 0.870 129 G HN 0.760 nan 8.290 nan 0.000 0.548 130 T N -1.368 113.257 114.554 0.119 0.000 2.869 130 T HA -0.211 4.138 4.350 -0.001 0.000 0.270 130 T C 1.467 176.262 174.700 0.157 0.000 1.082 130 T CA 1.681 63.810 62.100 0.047 0.000 1.123 130 T CB -0.153 68.660 68.868 -0.091 0.000 0.856 130 T HN 0.627 nan 8.240 nan 0.000 0.499 131 N N 1.106 119.763 118.700 -0.072 0.000 2.171 131 N HA 0.365 5.105 4.740 -0.001 0.000 0.212 131 N C 0.542 176.078 175.510 0.044 0.000 1.184 131 N CA 0.222 53.143 53.050 -0.216 0.000 0.888 131 N CB 0.909 39.009 38.487 -0.646 0.000 1.038 131 N HN 0.647 nan 8.380 nan 0.000 0.517 132 G N 0.441 109.362 108.800 0.201 0.000 2.328 132 G HA2 0.285 4.244 3.960 -0.001 0.000 0.295 132 G HA3 0.285 4.244 3.960 -0.001 0.000 0.295 132 G C -3.538 171.488 174.900 0.210 0.000 1.413 132 G CA -0.876 44.377 45.100 0.255 0.000 0.817 132 G HN -0.045 nan 8.290 nan 0.000 0.546 133 P HA 0.492 nan 4.420 nan 0.000 0.275 133 P C -0.567 176.573 177.300 -0.267 0.000 1.228 133 P CA -0.247 62.504 63.100 -0.581 0.000 0.786 133 P CB 1.756 33.117 31.700 -0.565 0.000 0.927 134 V N 2.611 122.364 119.914 -0.269 0.000 2.638 134 V HA 0.208 4.327 4.120 -0.001 0.000 0.306 134 V C -0.110 175.923 176.094 -0.103 0.000 1.052 134 V CA -0.713 61.522 62.300 -0.108 0.000 0.885 134 V CB 1.908 33.723 31.823 -0.014 0.000 0.999 134 V HN 0.446 nan 8.190 nan 0.000 0.424 135 D N 3.384 123.744 120.400 -0.067 0.000 2.383 135 D HA 0.206 4.845 4.640 -0.001 0.000 0.252 135 D C 1.186 177.477 176.300 -0.014 0.000 1.166 135 D CA 0.067 54.035 54.000 -0.055 0.000 0.879 135 D CB 1.948 42.715 40.800 -0.056 0.000 1.164 135 D HN 0.392 nan 8.370 nan 0.000 0.462 136 L N 2.449 123.670 121.223 -0.003 0.000 2.127 136 L HA -0.231 4.108 4.340 -0.001 0.000 0.211 136 L C 2.273 179.144 176.870 0.002 0.000 1.089 136 L CA 1.149 56.008 54.840 0.033 0.000 0.757 136 L CB -0.165 41.929 42.059 0.059 0.000 0.899 136 L HN 0.283 nan 8.230 nan 0.000 0.434 137 K N 0.706 121.079 120.400 -0.045 0.000 2.057 137 K HA -0.244 4.076 4.320 -0.001 0.000 0.207 137 K C 2.066 178.615 176.600 -0.085 0.000 1.049 137 K CA 1.519 57.753 56.287 -0.089 0.000 0.931 137 K CB -0.089 32.347 32.500 -0.106 0.000 0.714 137 K HN 0.037 nan 8.250 nan 0.000 0.440 138 K N 0.523 120.886 120.400 -0.061 0.000 2.044 138 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 138 K C 1.983 178.594 176.600 0.018 0.000 1.049 138 K CA 1.921 58.158 56.287 -0.083 0.000 0.927 138 K CB -0.333 32.159 32.500 -0.013 0.000 0.713 138 K HN 0.331 nan 8.250 nan 0.000 0.443 139 I N -0.282 120.405 120.570 0.194 0.000 2.439 139 I HA -0.150 4.019 4.170 -0.001 0.000 0.251 139 I C 1.895 178.315 176.117 0.506 0.000 1.139 139 I CA 1.889 63.458 61.300 0.447 0.000 1.438 139 I CB -0.603 37.621 38.000 0.373 0.000 1.085 139 I HN 0.249 nan 8.210 nan 0.000 0.427 140 T N -1.432 113.234 114.554 0.186 0.000 2.896 140 T HA -0.008 4.342 4.350 -0.001 0.000 0.263 140 T C 1.778 176.607 174.700 0.216 0.000 1.050 140 T CA 1.120 63.268 62.100 0.080 0.000 1.140 140 T CB -0.808 67.834 68.868 -0.377 0.000 0.877 140 T HN 0.314 nan 8.240 nan 0.000 0.457 141 N N 1.395 120.094 118.700 -0.001 0.000 2.192 141 N HA -0.040 4.699 4.740 -0.001 0.000 0.188 141 N C 1.157 176.626 175.510 -0.067 0.000 1.013 141 N CA 0.858 53.850 53.050 -0.097 0.000 0.863 141 N CB -0.793 37.541 38.487 -0.256 0.000 0.990 141 N HN 0.435 nan 8.380 nan 0.000 0.430 142 F N -0.925 119.047 119.950 0.036 0.000 2.494 142 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 142 F C 1.005 176.524 175.800 -0.469 0.000 1.106 142 F CA 0.687 58.546 58.000 -0.234 0.000 1.452 142 F CB -0.332 38.441 39.000 -0.378 0.000 1.085 142 F HN 0.007 nan 8.300 nan 0.000 0.569 143 F N -0.671 119.439 119.950 0.266 0.000 2.746 143 F HA 0.202 4.729 4.527 -0.001 0.000 0.320 143 F C 1.044 177.010 175.800 0.277 0.000 1.097 143 F CA -0.732 57.388 58.000 0.198 0.000 1.195 143 F CB -0.076 39.068 39.000 0.240 0.000 1.056 143 F HN -0.307 nan 8.300 nan 0.000 0.562 144 R N 0.661 121.423 120.500 0.437 0.000 2.316 144 R HA 0.379 4.719 4.340 -0.001 0.000 0.314 144 R C 1.357 177.790 176.300 0.221 0.000 1.069 144 R CA 0.575 56.932 56.100 0.429 0.000 0.959 144 R CB 0.480 30.932 30.300 0.254 0.000 0.987 144 R HN 0.309 nan 8.270 nan 0.000 0.446 145 G N 4.337 113.259 108.800 0.204 0.000 3.282 145 G HA2 -0.530 3.430 3.960 -0.001 0.000 0.358 145 G HA3 -0.530 3.430 3.960 -0.001 0.000 0.358 145 G C 0.860 175.803 174.900 0.071 0.000 1.920 145 G CA 1.551 46.718 45.100 0.112 0.000 2.137 145 G HN 0.945 nan 8.290 nan 0.000 0.942 146 D N 0.451 120.890 120.400 0.064 0.000 2.120 146 D HA -0.053 4.586 4.640 -0.001 0.000 0.202 146 D C 2.270 178.585 176.300 0.026 0.000 0.972 146 D CA 1.013 55.035 54.000 0.038 0.000 0.837 146 D CB -0.685 40.132 40.800 0.029 0.000 0.989 146 D HN 0.520 nan 8.370 nan 0.000 0.469 147 R N -0.590 119.925 120.500 0.024 0.000 2.328 147 R HA 0.162 4.502 4.340 -0.001 0.000 0.200 147 R C 0.022 176.314 176.300 -0.014 0.000 0.983 147 R CA 0.032 56.134 56.100 0.004 0.000 1.062 147 R CB -0.339 29.956 30.300 -0.009 0.000 0.956 147 R HN 0.167 nan 8.270 nan 0.000 0.479 148 C N 0.622 119.920 119.300 -0.004 0.000 3.226 148 C HA 0.260 4.719 4.460 -0.001 0.000 0.365 148 C C 1.181 176.170 174.990 -0.002 0.000 1.027 148 C CA -0.876 58.126 59.018 -0.027 0.000 1.319 148 C CB 0.404 28.094 27.740 -0.082 0.000 1.718 148 C HN 0.414 nan 8.230 nan 0.000 0.554 149 R N 1.618 122.124 120.500 0.010 0.000 2.115 149 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 149 R C 2.049 178.365 176.300 0.027 0.000 1.100 149 R CA 1.630 57.743 56.100 0.022 0.000 0.980 149 R CB -0.071 30.244 30.300 0.025 0.000 0.875 149 R HN 0.848 nan 8.270 nan 0.000 0.445 150 S N 0.222 115.943 115.700 0.036 0.000 2.555 150 S HA 0.040 4.509 4.470 -0.001 0.000 0.230 150 S C 1.751 176.367 174.600 0.026 0.000 0.978 150 S CA 0.513 58.749 58.200 0.059 0.000 0.934 150 S CB -0.038 63.226 63.200 0.107 0.000 0.766 150 S HN 0.210 nan 8.310 nan 0.000 0.533 151 L N 0.902 122.106 121.223 -0.032 0.000 2.766 151 L HA 0.207 4.546 4.340 -0.001 0.000 0.242 151 L C 0.202 177.027 176.870 -0.076 0.000 1.136 151 L CA -0.113 54.667 54.840 -0.099 0.000 0.933 151 L CB 0.022 41.969 42.059 -0.187 0.000 1.241 151 L HN 0.120 nan 8.230 nan 0.000 0.522 152 T N 0.905 115.446 114.554 -0.023 0.000 2.871 152 T HA 0.193 4.543 4.350 -0.001 0.000 0.296 152 T C 1.190 175.904 174.700 0.023 0.000 0.998 152 T CA 1.229 63.332 62.100 0.005 0.000 1.162 152 T CB 0.566 69.452 68.868 0.030 0.000 0.947 152 T HN 0.603 nan 8.240 nan 0.000 0.536 153 G N 3.179 112.003 108.800 0.041 0.000 2.162 153 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 153 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 153 G C 0.012 174.987 174.900 0.125 0.000 0.976 153 G CA 0.231 45.396 45.100 0.108 0.000 0.655 153 G HN 0.661 nan 8.290 nan 0.000 0.533 154 K N 1.029 121.409 120.400 -0.034 0.000 2.203 154 K HA 0.558 4.878 4.320 -0.001 0.000 0.251 154 K C -2.540 173.837 176.600 -0.372 0.000 0.944 154 K CA -2.250 53.923 56.287 -0.190 0.000 0.829 154 K CB 2.351 34.719 32.500 -0.220 0.000 1.125 154 K HN -0.034 nan 8.250 nan 0.000 0.430 155 P HA 0.079 nan 4.420 nan 0.000 0.271 155 P C -1.190 175.887 177.300 -0.370 0.000 1.233 155 P CA -0.289 62.420 63.100 -0.651 0.000 0.764 155 P CB 0.578 31.763 31.700 -0.859 0.000 0.825 156 K N 3.757 123.957 120.400 -0.333 0.000 2.300 156 K HA 0.368 4.687 4.320 -0.001 0.000 0.264 156 K C -0.193 176.347 176.600 -0.100 0.000 1.083 156 K CA -0.146 56.004 56.287 -0.229 0.000 0.958 156 K CB 0.165 32.391 32.500 -0.457 0.000 1.318 156 K HN 0.415 nan 8.250 nan 0.000 0.448 157 L N 3.872 124.926 121.223 -0.282 0.000 2.292 157 L HA 0.494 4.834 4.340 -0.001 0.000 0.284 157 L C -0.574 175.996 176.870 -0.499 0.000 1.065 157 L CA -0.630 54.072 54.840 -0.230 0.000 0.806 157 L CB 0.438 42.368 42.059 -0.215 0.000 1.175 157 L HN 0.373 nan 8.230 nan 0.000 0.431 158 F N 3.709 123.500 119.950 -0.265 0.000 2.496 158 F HA 0.459 4.985 4.527 -0.001 0.000 0.341 158 F C 0.045 175.753 175.800 -0.153 0.000 1.134 158 F CA -0.641 57.200 58.000 -0.264 0.000 0.968 158 F CB 1.554 40.356 39.000 -0.330 0.000 1.205 158 F HN 0.176 nan 8.300 nan 0.000 0.436 159 I N 5.458 126.021 120.570 -0.012 0.000 2.321 159 I HA 0.379 4.548 4.170 -0.001 0.000 0.291 159 I C -0.487 175.689 176.117 0.099 0.000 0.998 159 I CA -0.589 60.773 61.300 0.103 0.000 1.227 159 I CB 1.186 39.247 38.000 0.103 0.000 1.368 159 I HN 0.379 nan 8.210 nan 0.000 0.466 160 I N 5.912 126.536 120.570 0.090 0.000 2.382 160 I HA 0.186 4.356 4.170 -0.001 0.000 0.285 160 I C 0.065 176.248 176.117 0.110 0.000 1.007 160 I CA -0.454 60.892 61.300 0.077 0.000 1.142 160 I CB 1.485 39.490 38.000 0.009 0.000 1.289 160 I HN 0.452 nan 8.210 nan 0.000 0.453 161 Q N 6.422 126.310 119.800 0.147 0.000 2.509 161 Q HA 0.842 5.182 4.340 -0.001 0.000 0.236 161 Q C -1.104 174.935 176.000 0.065 0.000 1.073 161 Q CA -0.271 55.614 55.803 0.137 0.000 0.867 161 Q CB 0.964 29.820 28.738 0.197 0.000 1.181 161 Q HN 0.786 nan 8.270 nan 0.000 0.526 165 G N -0.229 108.574 108.800 0.005 0.000 2.340 165 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.282 165 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.282 165 G C 0.205 175.106 174.900 0.003 0.000 1.312 165 G CA -0.058 45.029 45.100 -0.022 0.000 0.942 165 G HN -0.021 nan 8.290 nan 0.000 0.495 166 T N -2.063 112.465 114.554 -0.044 0.000 3.010 166 T HA 0.393 4.742 4.350 -0.001 0.000 0.257 166 T C 0.662 175.331 174.700 -0.053 0.000 1.020 166 T CA 0.748 62.830 62.100 -0.031 0.000 0.938 166 T CB 0.466 69.297 68.868 -0.061 0.000 1.049 166 T HN 0.536 nan 8.240 nan 0.000 0.522 167 E N 0.904 121.011 120.200 -0.155 0.000 2.442 167 E HA 0.311 4.661 4.350 -0.001 0.000 0.262 167 E C -1.093 175.542 176.600 0.059 0.000 1.004 167 E CA -0.165 56.098 56.400 -0.228 0.000 0.928 167 E CB 0.337 29.605 29.700 -0.721 0.000 0.937 167 E HN 0.128 nan 8.360 nan 0.000 0.446 168 L N 3.296 124.613 121.223 0.156 0.000 2.329 168 L HA 0.247 4.586 4.340 -0.001 0.000 0.279 168 L C -0.444 176.669 176.870 0.404 0.000 1.014 168 L CA -0.273 54.774 54.840 0.345 0.000 0.814 168 L CB 1.703 43.904 42.059 0.238 0.000 1.257 168 L HN 0.447 nan 8.230 nan 0.000 0.424 169 D N 1.635 122.302 120.400 0.446 0.000 2.317 169 D HA 0.127 4.767 4.640 -0.001 0.000 0.234 169 D C 0.644 177.061 176.300 0.195 0.000 1.112 169 D CA -0.282 53.898 54.000 0.300 0.000 0.840 169 D CB 1.559 42.430 40.800 0.118 0.000 1.078 169 D HN 0.620 nan 8.370 nan 0.000 0.486 170 C N 3.247 122.632 119.300 0.142 0.000 2.435 170 C HA 0.272 4.732 4.460 -0.001 0.000 0.279 170 C C 1.511 176.536 174.990 0.058 0.000 1.321 170 C CA 0.653 59.723 59.018 0.086 0.000 1.752 170 C CB -1.453 26.325 27.740 0.064 0.000 1.959 170 C HN 0.897 nan 8.230 nan 0.000 0.500 171 G N 0.067 108.901 108.800 0.057 0.000 2.760 171 G HA2 0.004 3.964 3.960 -0.001 0.000 0.246 171 G HA3 0.004 3.964 3.960 -0.001 0.000 0.246 171 G C -1.160 173.755 174.900 0.024 0.000 1.359 171 G CA -0.069 45.051 45.100 0.033 0.000 0.861 171 G HN 0.535 nan 8.290 nan 0.000 0.541 172 I N 0.212 120.791 120.570 0.014 0.000 2.692 172 I HA 0.485 4.654 4.170 -0.001 0.000 0.293 172 I C 0.219 176.339 176.117 0.005 0.000 1.200 172 I CA -1.017 60.289 61.300 0.011 0.000 1.036 172 I CB 1.728 39.735 38.000 0.012 0.000 1.258 172 I HN 0.941 nan 8.210 nan 0.000 0.421 173 E N 4.510 124.712 120.200 0.004 0.000 2.404 173 E HA 0.218 4.568 4.350 -0.001 0.000 0.261 173 E C -0.413 176.187 176.600 -0.001 0.000 1.074 173 E CA -0.291 56.109 56.400 -0.000 0.000 0.917 173 E CB 0.195 29.896 29.700 0.002 0.000 0.965 173 E HN 0.646 nan 8.360 nan 0.000 0.433 187 I N -1.186 119.412 120.570 0.047 0.000 2.846 187 I HA 0.826 4.996 4.170 -0.001 0.000 0.307 187 I C -1.985 174.171 176.117 0.065 0.000 1.053 187 I CA -2.399 58.935 61.300 0.057 0.000 1.050 187 I CB 1.689 39.729 38.000 0.067 0.000 1.239 187 I HN 0.310 nan 8.210 nan 0.000 0.439 188 P HA 0.096 nan 4.420 nan 0.000 0.268 188 P C 1.005 178.370 177.300 0.110 0.000 1.205 188 P CA -0.567 62.581 63.100 0.081 0.000 0.771 188 P CB 1.059 32.810 31.700 0.084 0.000 0.858 189 V N -0.900 119.077 119.914 0.105 0.000 2.490 189 V HA -0.173 3.946 4.120 -0.001 0.000 0.250 189 V C 1.136 177.377 176.094 0.245 0.000 1.061 189 V CA 1.773 64.158 62.300 0.141 0.000 1.064 189 V CB -0.834 31.052 31.823 0.104 0.000 0.670 189 V HN 0.420 nan 8.190 nan 0.000 0.461 190 D N 1.228 121.754 120.400 0.211 0.000 2.324 190 D HA 0.333 4.972 4.640 -0.001 0.000 0.235 190 D C 0.899 177.463 176.300 0.440 0.000 1.095 190 D CA 0.832 54.995 54.000 0.272 0.000 0.871 190 D CB 0.438 41.290 40.800 0.086 0.000 0.906 190 D HN 0.709 nan 8.370 nan 0.000 0.522 191 A N 0.546 123.574 122.820 0.347 0.000 2.271 191 A HA 0.262 4.581 4.320 -0.001 0.000 0.288 191 A C 0.557 178.275 177.584 0.222 0.000 1.094 191 A CA -0.341 51.862 52.037 0.276 0.000 0.828 191 A CB 0.610 19.715 19.000 0.175 0.000 1.091 191 A HN 0.229 nan 8.150 nan 0.000 0.493 192 D N -1.488 119.033 120.400 0.202 0.000 2.870 192 D HA -0.160 4.479 4.640 -0.001 0.000 0.228 192 D C -0.897 175.355 176.300 -0.082 0.000 1.147 192 D CA 1.224 55.291 54.000 0.112 0.000 0.757 192 D CB -1.587 39.252 40.800 0.065 0.000 1.091 192 D HN 0.347 nan 8.370 nan 0.000 0.429 193 F N 0.157 120.175 119.950 0.113 0.000 2.443 193 F HA 0.553 5.080 4.527 -0.001 0.000 0.335 193 F C 0.393 176.228 175.800 0.059 0.000 1.104 193 F CA -0.930 57.099 58.000 0.049 0.000 1.013 193 F CB 1.494 40.549 39.000 0.092 0.000 1.136 193 F HN -0.103 nan 8.300 nan 0.000 0.470 194 L N 4.658 125.963 121.223 0.137 0.000 2.386 194 L HA 0.555 4.895 4.340 -0.001 0.000 0.271 194 L C -1.939 174.915 176.870 -0.028 0.000 0.993 194 L CA -0.840 54.097 54.840 0.162 0.000 0.819 194 L CB 1.258 43.450 42.059 0.221 0.000 1.294 194 L HN 0.409 nan 8.230 nan 0.000 0.414 195 Y N 4.105 124.495 120.300 0.149 0.000 2.388 195 Y HA 0.696 5.246 4.550 -0.001 0.000 0.328 195 Y C 0.316 176.182 175.900 -0.057 0.000 0.963 195 Y CA -0.873 57.202 58.100 -0.040 0.000 1.240 195 Y CB 1.645 39.962 38.460 -0.238 0.000 1.118 195 Y HN 0.716 nan 8.280 nan 0.000 0.484 196 A N 4.283 127.163 122.820 0.099 0.000 2.506 196 A HA 0.487 4.807 4.320 -0.001 0.000 0.320 196 A C -1.191 176.397 177.584 0.007 0.000 1.424 196 A CA -0.420 51.722 52.037 0.175 0.000 1.044 196 A CB -0.663 18.560 19.000 0.372 0.000 1.140 196 A HN 0.664 nan 8.150 nan 0.000 0.538 197 Y N 1.429 121.701 120.300 -0.047 0.000 2.309 197 Y HA 0.187 4.737 4.550 -0.001 0.000 0.327 197 Y C 1.886 177.309 175.900 -0.794 0.000 1.172 197 Y CA 0.578 58.527 58.100 -0.251 0.000 1.280 197 Y CB 1.388 39.772 38.460 -0.127 0.000 1.234 197 Y HN 0.792 nan 8.280 nan 0.000 0.512 198 S N -0.272 114.980 115.700 -0.747 0.000 2.453 198 S HA -0.006 4.464 4.470 -0.001 0.000 0.231 198 S C 0.512 174.876 174.600 -0.393 0.000 1.005 198 S CA 0.855 58.449 58.200 -1.011 0.000 0.949 198 S CB -0.550 62.383 63.200 -0.445 0.000 0.774 198 S HN 0.759 nan 8.310 nan 0.000 0.510 199 T N -1.747 112.688 114.554 -0.198 0.000 2.816 199 T HA 0.785 5.134 4.350 -0.001 0.000 0.299 199 T C -0.452 174.197 174.700 -0.085 0.000 1.230 199 T CA -0.570 61.471 62.100 -0.098 0.000 1.007 199 T CB 1.278 70.126 68.868 -0.034 0.000 1.289 199 T HN 0.393 nan 8.240 nan 0.000 0.508 200 A N 1.558 124.332 122.820 -0.077 0.000 2.425 200 A HA 0.612 4.931 4.320 -0.001 0.000 0.242 200 A C -2.428 175.191 177.584 0.059 0.000 1.077 200 A CA -1.239 50.767 52.037 -0.051 0.000 0.781 200 A CB -1.039 17.881 19.000 -0.134 0.000 1.020 200 A HN 0.677 nan 8.150 nan 0.000 0.494 201 P HA 0.167 nan 4.420 nan 0.000 0.261 201 P C 1.051 178.396 177.300 0.076 0.000 1.173 201 P CA 2.117 65.188 63.100 -0.049 0.000 0.760 201 P CB 0.434 32.086 31.700 -0.080 0.000 0.783 202 G N 1.132 109.918 108.800 -0.023 0.000 2.217 202 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.246 202 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.246 202 G C -0.291 174.474 174.900 -0.225 0.000 0.990 202 G CA -0.350 44.668 45.100 -0.137 0.000 0.627 202 G HN 0.452 nan 8.290 nan 0.000 0.522 203 Y N -0.561 119.723 120.300 -0.025 0.000 2.457 203 Y HA 0.649 5.199 4.550 -0.001 0.000 0.333 203 Y C 0.562 176.469 175.900 0.010 0.000 1.119 203 Y CA -1.289 56.821 58.100 0.015 0.000 1.143 203 Y CB 0.817 39.294 38.460 0.029 0.000 1.230 203 Y HN 0.213 nan 8.280 nan 0.000 0.469 204 Y N 0.963 121.302 120.300 0.065 0.000 2.457 204 Y HA 0.235 4.785 4.550 -0.000 0.000 0.341 204 Y C 0.156 175.983 175.900 -0.121 0.000 1.240 204 Y CA 0.052 58.088 58.100 -0.107 0.000 1.437 204 Y CB 0.779 39.078 38.460 -0.268 0.000 1.328 204 Y HN 0.474 nan 8.280 nan 0.000 0.588 205 S N 5.444 120.402 115.700 -1.237 0.000 2.530 205 S HA 0.353 4.823 4.470 -0.001 0.000 0.322 205 S C -1.476 172.367 174.600 -1.262 0.000 1.085 205 S CA -0.624 57.052 58.200 -0.874 0.000 1.096 205 S CB -0.023 62.892 63.200 -0.475 0.000 0.988 205 S HN 0.610 nan 8.310 nan 0.000 0.466 206 W N 4.489 125.271 121.300 -0.863 0.000 2.238 206 W HA 0.513 5.172 4.660 -0.001 0.000 0.321 206 W C 0.926 176.950 176.519 -0.825 0.000 1.293 206 W CA -0.557 56.218 57.345 -0.951 0.000 1.204 206 W CB 0.603 28.956 29.460 -1.844 0.000 1.167 206 W HN 0.419 nan 8.180 nan 0.000 0.553 207 R N 1.873 122.246 120.500 -0.211 0.000 2.854 207 R HA 0.363 4.703 4.340 -0.001 0.000 0.271 207 R C -1.194 175.203 176.300 0.161 0.000 0.994 207 R CA -1.341 54.738 56.100 -0.035 0.000 0.945 207 R CB 1.860 32.160 30.300 -0.001 0.000 1.194 207 R HN 0.437 nan 8.270 nan 0.000 0.476 208 N N -0.691 118.163 118.700 0.256 0.000 2.446 208 N HA 0.118 4.858 4.740 -0.001 0.000 0.265 208 N C 0.116 175.742 175.510 0.193 0.000 0.975 208 N CA -0.174 53.052 53.050 0.293 0.000 0.928 208 N CB 1.581 40.295 38.487 0.379 0.000 1.160 208 N HN 0.430 nan 8.380 nan 0.000 0.495 209 S N 2.677 118.473 115.700 0.159 0.000 2.370 209 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 209 S C 1.582 176.244 174.600 0.104 0.000 1.033 209 S CA 1.120 59.389 58.200 0.116 0.000 1.011 209 S CB -0.082 63.179 63.200 0.102 0.000 0.852 209 S HN 0.636 nan 8.310 nan 0.000 0.457 210 K N 0.386 120.853 120.400 0.112 0.000 2.067 210 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 210 K C 0.815 177.473 176.600 0.096 0.000 1.048 210 K CA 1.247 57.589 56.287 0.092 0.000 0.954 210 K CB 0.070 32.620 32.500 0.083 0.000 0.737 210 K HN 0.178 nan 8.250 nan 0.000 0.444 211 D N -0.325 120.151 120.400 0.127 0.000 2.360 211 D HA 0.132 4.771 4.640 -0.001 0.000 0.210 211 D C 0.505 176.892 176.300 0.145 0.000 1.047 211 D CA 0.730 54.808 54.000 0.129 0.000 0.854 211 D CB 1.039 41.928 40.800 0.148 0.000 0.936 211 D HN 0.430 nan 8.370 nan 0.000 0.514 212 G N 1.001 109.894 108.800 0.154 0.000 2.570 212 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.686 212 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.686 212 G C -0.107 174.907 174.900 0.191 0.000 1.257 212 G CA -0.404 44.781 45.100 0.142 0.000 0.846 212 G HN 0.210 nan 8.290 nan 0.000 0.627 213 S N -0.057 115.728 115.700 0.142 0.000 2.568 213 S HA 0.257 4.726 4.470 -0.001 0.000 0.282 213 S C 1.271 175.993 174.600 0.204 0.000 1.338 213 S CA 0.759 59.045 58.200 0.144 0.000 1.045 213 S CB 0.708 63.963 63.200 0.092 0.000 0.873 213 S HN 0.870 nan 8.310 nan 0.000 0.516 214 W N 1.446 122.661 121.300 -0.142 0.000 2.318 214 W HA -0.085 4.575 4.660 -0.001 0.000 0.313 214 W C 2.081 178.401 176.519 -0.332 0.000 1.221 214 W CA 0.332 57.331 57.345 -0.577 0.000 1.266 214 W CB -1.517 27.524 29.460 -0.698 0.000 1.150 214 W HN 0.879 nan 8.180 nan 0.000 0.496 215 F N 0.838 120.799 119.950 0.019 0.000 2.060 215 F HA -0.180 4.347 4.527 -0.001 0.000 0.295 215 F C 2.149 177.971 175.800 0.037 0.000 1.120 215 F CA 1.536 59.550 58.000 0.022 0.000 1.205 215 F CB -0.886 38.138 39.000 0.039 0.000 0.986 215 F HN -0.332 nan 8.300 nan 0.000 0.470 216 I N 0.604 121.126 120.570 -0.081 0.000 2.335 216 I HA -0.296 3.874 4.170 -0.001 0.000 0.251 216 I C 2.407 178.455 176.117 -0.115 0.000 1.129 216 I CA 1.322 62.514 61.300 -0.181 0.000 1.402 216 I CB -1.629 36.360 38.000 -0.019 0.000 1.069 216 I HN 0.405 nan 8.210 nan 0.000 0.424 217 Q N 0.594 120.383 119.800 -0.017 0.000 2.050 217 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 217 Q C 2.405 178.418 176.000 0.022 0.000 0.980 217 Q CA 2.342 58.170 55.803 0.041 0.000 0.840 217 Q CB 0.182 29.010 28.738 0.149 0.000 0.898 217 Q HN 0.445 nan 8.270 nan 0.000 0.424 218 S N 0.757 116.462 115.700 0.009 0.000 2.368 218 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 218 S C 1.771 176.330 174.600 -0.069 0.000 1.029 218 S CA 0.798 59.015 58.200 0.028 0.000 0.988 218 S CB -0.331 62.921 63.200 0.086 0.000 0.838 218 S HN 0.298 nan 8.310 nan 0.000 0.462 219 L N 1.927 123.006 121.223 -0.240 0.000 1.971 219 L HA -0.147 4.193 4.340 -0.001 0.000 0.215 219 L C 2.315 179.095 176.870 -0.150 0.000 1.072 219 L CA 1.742 56.423 54.840 -0.264 0.000 0.758 219 L CB -1.158 40.594 42.059 -0.510 0.000 0.889 219 L HN 0.346 nan 8.230 nan 0.000 0.433 220 C N -0.623 118.588 119.300 -0.148 0.000 2.429 220 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 220 C C 2.975 177.899 174.990 -0.110 0.000 1.262 220 C CA 0.519 59.452 59.018 -0.141 0.000 1.733 220 C CB -1.689 25.987 27.740 -0.107 0.000 2.010 220 C HN 0.739 nan 8.230 nan 0.000 0.483 221 A N -0.039 122.741 122.820 -0.066 0.000 1.865 221 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 221 A C 2.035 179.583 177.584 -0.060 0.000 1.191 221 A CA 2.209 54.215 52.037 -0.053 0.000 0.623 221 A CB -0.598 18.395 19.000 -0.010 0.000 0.826 221 A HN 0.470 nan 8.150 nan 0.000 0.444 222 M N -0.647 118.953 119.600 -0.000 0.000 2.319 222 M HA 0.100 4.579 4.480 -0.001 0.000 0.265 222 M C 1.857 178.223 176.300 0.110 0.000 1.068 222 M CA 0.930 56.294 55.300 0.107 0.000 1.118 222 M CB -0.486 32.219 32.600 0.175 0.000 1.395 222 M HN 0.401 nan 8.290 nan 0.000 0.435 223 L N -1.073 120.146 121.223 -0.007 0.000 2.023 223 L HA -0.205 4.134 4.340 -0.001 0.000 0.205 223 L C 2.385 179.186 176.870 -0.114 0.000 1.073 223 L CA 1.205 56.007 54.840 -0.064 0.000 0.745 223 L CB -0.600 41.312 42.059 -0.244 0.000 0.900 223 L HN 0.221 nan 8.230 nan 0.000 0.435 224 K N -0.039 120.269 120.400 -0.152 0.000 2.089 224 K HA -0.306 4.014 4.320 -0.001 0.000 0.210 224 K C 2.153 178.648 176.600 -0.175 0.000 1.048 224 K CA 1.930 58.123 56.287 -0.155 0.000 0.926 224 K CB -0.034 32.382 32.500 -0.140 0.000 0.714 224 K HN 0.258 nan 8.250 nan 0.000 0.448 225 Q N -1.445 118.204 119.800 -0.251 0.000 2.269 225 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 225 Q C 0.424 176.110 176.000 -0.525 0.000 0.946 225 Q CA 1.043 56.561 55.803 -0.476 0.000 0.877 225 Q CB 0.362 28.649 28.738 -0.752 0.000 0.963 225 Q HN 0.402 nan 8.270 nan 0.000 0.472 226 Y N -2.607 117.682 120.300 -0.019 0.000 2.610 226 Y HA 0.419 4.969 4.550 -0.001 0.000 0.254 226 Y C 1.427 177.344 175.900 0.028 0.000 1.110 226 Y CA -0.025 58.078 58.100 0.006 0.000 1.238 226 Y CB 0.108 38.594 38.460 0.042 0.000 1.322 226 Y HN 0.109 nan 8.280 nan 0.000 0.547 227 A N 0.640 123.536 122.820 0.127 0.000 2.024 227 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 227 A C 1.346 179.033 177.584 0.172 0.000 1.164 227 A CA 2.363 54.493 52.037 0.155 0.000 0.643 227 A CB -0.703 18.280 19.000 -0.028 0.000 0.806 227 A HN 0.571 nan 8.150 nan 0.000 0.451 228 D N -2.266 118.109 120.400 -0.042 0.000 2.369 228 D HA 0.137 4.776 4.640 -0.001 0.000 0.211 228 D C 1.329 177.063 176.300 -0.944 0.000 1.077 228 D CA 0.332 54.092 54.000 -0.400 0.000 0.842 228 D CB 0.321 40.983 40.800 -0.231 0.000 0.947 228 D HN 0.436 nan 8.370 nan 0.000 0.509 229 K N -0.230 119.966 120.400 -0.340 0.000 2.309 229 K HA 0.306 4.626 4.320 -0.001 0.000 0.210 229 K C 0.443 177.151 176.600 0.181 0.000 1.114 229 K CA 0.041 56.245 56.287 -0.138 0.000 0.912 229 K CB 0.706 33.255 32.500 0.081 0.000 1.198 229 K HN 0.016 nan 8.250 nan 0.000 0.471 230 L N 1.569 122.937 121.223 0.242 0.000 2.358 230 L HA 0.256 4.595 4.340 -0.001 0.000 0.268 230 L C 0.362 177.325 176.870 0.154 0.000 1.032 230 L CA -0.837 54.147 54.840 0.239 0.000 0.805 230 L CB 1.292 43.417 42.059 0.110 0.000 1.253 230 L HN 0.189 nan 8.230 nan 0.000 0.452 231 E N 0.377 120.493 120.200 -0.139 0.000 2.373 231 E HA -0.073 4.277 4.350 -0.001 0.000 0.267 231 E C 0.486 176.983 176.600 -0.171 0.000 1.032 231 E CA -0.057 55.984 56.400 -0.598 0.000 0.889 231 E CB 0.768 29.974 29.700 -0.824 0.000 0.984 231 E HN 0.417 nan 8.360 nan 0.000 0.425 232 F N 4.317 124.098 119.950 -0.282 0.000 2.115 232 F HA -0.284 4.242 4.527 -0.001 0.000 0.300 232 F C 1.926 177.722 175.800 -0.008 0.000 1.092 232 F CA 1.649 59.620 58.000 -0.048 0.000 1.245 232 F CB -0.038 38.927 39.000 -0.058 0.000 0.995 232 F HN 0.511 nan 8.300 nan 0.000 0.481 233 M N -1.215 118.290 119.600 -0.158 0.000 2.296 233 M HA -0.187 4.293 4.480 -0.001 0.000 0.265 233 M C 2.127 178.410 176.300 -0.028 0.000 1.064 233 M CA 1.537 56.737 55.300 -0.167 0.000 1.109 233 M CB -1.698 30.840 32.600 -0.103 0.000 1.396 233 M HN 0.362 nan 8.290 nan 0.000 0.430 234 H N -0.290 118.716 119.070 -0.108 0.000 2.482 234 H HA 0.081 4.637 4.556 -0.001 0.000 0.286 234 H C 2.145 177.399 175.328 -0.124 0.000 1.017 234 H CA 0.271 56.257 56.048 -0.103 0.000 1.322 234 H CB 0.549 30.255 29.762 -0.093 0.000 1.426 234 H HN 0.196 nan 8.280 nan 0.000 0.546 235 I N 0.998 121.587 120.570 0.032 0.000 2.142 235 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 235 I C 2.222 178.322 176.117 -0.029 0.000 1.078 235 I CA 1.369 62.685 61.300 0.027 0.000 1.343 235 I CB -0.862 37.236 38.000 0.164 0.000 1.046 235 I HN 0.316 nan 8.210 nan 0.000 0.405 236 L N 0.268 121.404 121.223 -0.145 0.000 2.141 236 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 236 L C 2.589 179.452 176.870 -0.011 0.000 1.094 236 L CA 1.246 56.017 54.840 -0.116 0.000 0.763 236 L CB -0.929 40.982 42.059 -0.247 0.000 0.908 236 L HN 0.262 nan 8.230 nan 0.000 0.437 237 T N -0.945 113.601 114.554 -0.014 0.000 2.821 237 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 237 T C 2.068 176.768 174.700 0.000 0.000 1.046 237 T CA 0.838 62.940 62.100 0.003 0.000 1.139 237 T CB -0.070 68.797 68.868 -0.001 0.000 0.871 237 T HN 0.191 nan 8.240 nan 0.000 0.454 238 R N 0.821 121.313 120.500 -0.015 0.000 2.075 238 R HA 0.031 4.370 4.340 -0.001 0.000 0.232 238 R C 2.523 178.861 176.300 0.064 0.000 1.126 238 R CA 0.710 56.812 56.100 0.004 0.000 0.963 238 R CB -1.280 29.008 30.300 -0.021 0.000 0.858 238 R HN 0.336 nan 8.270 nan 0.000 0.435 239 V N 2.147 122.104 119.914 0.072 0.000 2.287 239 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 239 V C 1.914 178.090 176.094 0.137 0.000 1.053 239 V CA 1.932 64.293 62.300 0.102 0.000 1.027 239 V CB -0.666 31.211 31.823 0.090 0.000 0.646 239 V HN 0.241 nan 8.190 nan 0.000 0.447 240 N N 0.001 118.773 118.700 0.120 0.000 2.094 240 N HA -0.185 4.555 4.740 -0.001 0.000 0.191 240 N C 1.980 177.544 175.510 0.091 0.000 1.023 240 N CA 1.480 54.596 53.050 0.111 0.000 0.857 240 N CB -0.409 38.121 38.487 0.073 0.000 1.013 240 N HN 0.353 nan 8.380 nan 0.000 0.426 241 R N 0.972 121.513 120.500 0.068 0.000 2.066 241 R HA -0.060 4.280 4.340 -0.001 0.000 0.232 241 R C 2.022 178.367 176.300 0.075 0.000 1.131 241 R CA 1.232 57.364 56.100 0.053 0.000 0.955 241 R CB -0.141 30.177 30.300 0.030 0.000 0.851 241 R HN 0.210 nan 8.270 nan 0.000 0.432 242 K N 0.031 120.493 120.400 0.102 0.000 2.009 242 K HA -0.123 4.197 4.320 -0.001 0.000 0.210 242 K C 1.947 178.687 176.600 0.234 0.000 1.049 242 K CA 1.658 58.028 56.287 0.139 0.000 0.929 242 K CB -0.051 32.545 32.500 0.160 0.000 0.714 242 K HN 0.004 nan 8.250 nan 0.000 0.440 243 V N 0.916 120.967 119.914 0.228 0.000 2.407 243 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 243 V C 2.294 178.510 176.094 0.202 0.000 1.055 243 V CA 1.980 64.419 62.300 0.232 0.000 1.049 243 V CB -0.513 31.420 31.823 0.184 0.000 0.662 243 V HN 0.504 nan 8.190 nan 0.000 0.455 244 A N 0.247 123.149 122.820 0.136 0.000 2.016 244 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 244 A C 2.350 179.961 177.584 0.045 0.000 1.162 244 A CA 1.990 54.079 52.037 0.087 0.000 0.662 244 A CB -0.451 18.585 19.000 0.059 0.000 0.812 244 A HN 0.629 nan 8.150 nan 0.000 0.450 245 T N -3.660 110.915 114.554 0.034 0.000 3.018 245 T HA 0.142 4.492 4.350 -0.001 0.000 0.246 245 T C 1.387 176.036 174.700 -0.086 0.000 1.026 245 T CA 0.701 62.789 62.100 -0.021 0.000 1.081 245 T CB -0.093 68.764 68.868 -0.019 0.000 0.970 245 T HN 0.476 nan 8.240 nan 0.000 0.475 246 E N 0.056 120.188 120.200 -0.114 0.000 2.385 246 E HA 0.225 4.574 4.350 -0.001 0.000 0.194 246 E C -0.718 175.512 176.600 -0.616 0.000 1.013 246 E CA 0.202 56.396 56.400 -0.342 0.000 0.866 246 E CB 0.176 29.628 29.700 -0.414 0.000 0.832 246 E HN 0.462 nan 8.360 nan 0.000 0.500 247 F N 1.047 120.739 119.950 -0.431 0.000 2.458 247 F HA 0.385 4.912 4.527 -0.001 0.000 0.336 247 F C 0.132 175.514 175.800 -0.696 0.000 1.114 247 F CA -0.627 56.876 58.000 -0.829 0.000 0.987 247 F CB 1.838 39.980 39.000 -1.431 0.000 1.130 247 F HN -0.269 nan 8.300 nan 0.000 0.458 248 E N 1.097 121.026 120.200 -0.452 0.000 2.335 248 E HA 0.305 4.654 4.350 -0.001 0.000 0.280 248 E C -1.280 175.268 176.600 -0.086 0.000 0.918 248 E CA -0.639 55.635 56.400 -0.210 0.000 0.765 248 E CB 1.929 31.529 29.700 -0.167 0.000 1.218 248 E HN 0.607 nan 8.360 nan 0.000 0.425 249 S N 3.053 118.693 115.700 -0.100 0.000 2.565 249 S HA 0.369 4.839 4.470 -0.001 0.000 0.276 249 S C -0.414 174.152 174.600 -0.057 0.000 1.326 249 S CA -0.574 57.500 58.200 -0.211 0.000 1.045 249 S CB 0.449 63.117 63.200 -0.887 0.000 0.918 249 S HN 0.418 nan 8.310 nan 0.000 0.505 250 F N 2.207 122.147 119.950 -0.016 0.000 2.480 250 F HA 0.707 5.234 4.527 -0.000 0.000 0.329 250 F C -0.035 175.848 175.800 0.138 0.000 1.091 250 F CA -0.128 57.937 58.000 0.108 0.000 0.972 250 F CB 1.949 40.967 39.000 0.030 0.000 1.150 250 F HN 0.818 nan 8.300 nan 0.000 0.467 251 S N 4.379 119.574 115.700 -0.841 0.000 2.556 251 S HA 0.323 4.793 4.470 -0.001 0.000 0.280 251 S C -0.071 174.006 174.600 -0.871 0.000 1.141 251 S CA -0.655 57.172 58.200 -0.623 0.000 0.883 251 S CB 0.424 63.643 63.200 0.033 0.000 1.103 251 S HN 0.630 nan 8.310 nan 0.000 0.453 252 F N 1.343 121.109 119.950 -0.308 0.000 2.604 252 F HA 0.153 4.680 4.527 -0.001 0.000 0.298 252 F C 1.327 177.057 175.800 -0.117 0.000 1.131 252 F CA 0.316 58.198 58.000 -0.197 0.000 1.457 252 F CB 0.321 39.304 39.000 -0.028 0.000 1.095 252 F HN 0.446 nan 8.300 nan 0.000 0.574 253 D N 0.118 120.575 120.400 0.095 0.000 2.303 253 D HA 0.328 4.967 4.640 -0.001 0.000 0.236 253 D C 0.966 177.303 176.300 0.062 0.000 1.068 253 D CA 0.051 54.122 54.000 0.119 0.000 0.830 253 D CB 1.844 42.794 40.800 0.249 0.000 1.109 253 D HN 0.060 nan 8.370 nan 0.000 0.496 254 A N 3.306 126.128 122.820 0.004 0.000 1.927 254 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 254 A C 2.040 179.606 177.584 -0.030 0.000 1.185 254 A CA 2.217 54.253 52.037 -0.002 0.000 0.639 254 A CB -0.761 18.231 19.000 -0.014 0.000 0.820 254 A HN 0.686 nan 8.150 nan 0.000 0.451 255 T N -0.909 113.549 114.554 -0.160 0.000 2.721 255 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 255 T C 0.896 175.271 174.700 -0.542 0.000 1.038 255 T CA 1.900 63.729 62.100 -0.452 0.000 1.145 255 T CB -0.427 67.953 68.868 -0.814 0.000 0.858 255 T HN 0.534 nan 8.240 nan 0.000 0.459 256 F N -0.780 119.239 119.950 0.114 0.000 2.654 256 F HA 0.352 4.878 4.527 -0.001 0.000 0.303 256 F C 0.566 176.469 175.800 0.173 0.000 1.099 256 F CA -0.879 57.246 58.000 0.208 0.000 1.270 256 F CB 0.069 39.200 39.000 0.217 0.000 1.024 256 F HN 0.106 nan 8.300 nan 0.000 0.548 257 H N 0.515 119.625 119.070 0.066 0.000 2.463 257 H HA 0.618 5.174 4.556 -0.001 0.000 0.332 257 H C 0.617 175.935 175.328 -0.017 0.000 1.127 257 H CA -0.492 55.531 56.048 -0.043 0.000 1.238 257 H CB 1.454 31.134 29.762 -0.137 0.000 1.478 257 H HN 0.170 nan 8.280 nan 0.000 0.499 258 A N 3.174 125.536 122.820 -0.764 0.000 2.791 258 A HA -0.183 4.137 4.320 -0.001 0.000 0.292 258 A C -0.205 177.273 177.584 -0.176 0.000 1.487 258 A CA 0.742 52.480 52.037 -0.499 0.000 0.760 258 A CB -1.979 16.750 19.000 -0.452 0.000 1.031 258 A HN 0.496 nan 8.150 nan 0.000 0.503 259 K N 0.319 120.643 120.400 -0.127 0.000 2.118 259 K HA 0.644 4.964 4.320 -0.001 0.000 0.267 259 K C 0.421 177.046 176.600 0.041 0.000 0.991 259 K CA -0.272 56.029 56.287 0.023 0.000 0.916 259 K CB 1.017 33.642 32.500 0.207 0.000 1.041 259 K HN 0.470 nan 8.250 nan 0.000 0.455 260 K N 1.198 121.691 120.400 0.155 0.000 2.313 260 K HA 0.420 4.739 4.320 -0.001 0.000 0.235 260 K C -0.699 176.085 176.600 0.306 0.000 1.035 260 K CA -0.827 55.583 56.287 0.204 0.000 0.868 260 K CB 1.800 34.361 32.500 0.102 0.000 1.232 260 K HN 0.552 nan 8.250 nan 0.000 0.459 261 Q N 0.825 120.810 119.800 0.308 0.000 2.295 261 Q HA 0.452 4.792 4.340 -0.001 0.000 0.268 261 Q C -1.898 174.190 176.000 0.148 0.000 1.010 261 Q CA -0.652 55.310 55.803 0.265 0.000 0.856 261 Q CB 1.942 30.961 28.738 0.469 0.000 1.349 261 Q HN 0.549 nan 8.270 nan 0.000 0.412 262 I N 5.121 125.707 120.570 0.026 0.000 2.406 262 I HA 0.573 4.742 4.170 -0.001 0.000 0.290 262 I C -2.582 173.530 176.117 -0.008 0.000 0.999 262 I CA -2.283 59.025 61.300 0.013 0.000 1.124 262 I CB 1.777 39.755 38.000 -0.037 0.000 1.289 262 I HN 0.546 nan 8.210 nan 0.000 0.441 263 P HA 0.196 nan 4.420 nan 0.000 0.275 263 P C -1.437 175.848 177.300 -0.025 0.000 1.266 263 P CA -0.509 62.557 63.100 -0.056 0.000 0.793 263 P CB 0.507 32.225 31.700 0.029 0.000 1.074 264 C N 2.285 121.576 119.300 -0.015 0.000 2.571 264 C HA 0.469 4.929 4.460 -0.001 0.000 0.343 264 C C -0.900 174.178 174.990 0.147 0.000 1.082 264 C CA -0.778 58.267 59.018 0.045 0.000 1.339 264 C CB -1.140 26.594 27.740 -0.010 0.000 1.893 264 C HN 0.295 nan 8.230 nan 0.000 0.445 265 I N 6.685 127.327 120.570 0.119 0.000 2.396 265 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 265 I C 0.116 176.336 176.117 0.171 0.000 1.056 265 I CA -0.149 61.236 61.300 0.141 0.000 1.365 265 I CB 0.910 38.956 38.000 0.077 0.000 1.407 265 I HN 0.399 nan 8.210 nan 0.000 0.509 266 V N 5.272 125.337 119.914 0.251 0.000 2.349 266 V HA 0.321 4.441 4.120 -0.001 0.000 0.284 266 V C 0.209 176.489 176.094 0.310 0.000 1.014 266 V CA -0.390 62.067 62.300 0.261 0.000 0.826 266 V CB 1.393 33.399 31.823 0.305 0.000 1.009 266 V HN 0.834 nan 8.190 nan 0.000 0.431 267 S N 6.064 121.899 115.700 0.226 0.000 2.449 267 S HA 0.692 5.162 4.470 -0.001 0.000 0.310 267 S C 0.259 174.991 174.600 0.219 0.000 1.096 267 S CA -0.708 57.629 58.200 0.228 0.000 1.095 267 S CB 0.924 64.222 63.200 0.163 0.000 1.007 267 S HN 0.653 nan 8.310 nan 0.000 0.474 268 M N 5.287 125.048 119.600 0.269 0.000 2.692 268 M HA 0.320 4.800 4.480 -0.001 0.000 0.372 268 M C -0.781 175.664 176.300 0.241 0.000 1.192 268 M CA -0.089 55.356 55.300 0.242 0.000 0.928 268 M CB -0.713 32.059 32.600 0.288 0.000 1.366 268 M HN 0.347 nan 8.290 nan 0.000 0.517 269 L N 1.628 122.992 121.223 0.234 0.000 2.417 269 L HA 0.250 4.590 4.340 -0.001 0.000 0.268 269 L C 1.487 178.466 176.870 0.182 0.000 1.158 269 L CA 0.063 55.068 54.840 0.276 0.000 0.819 269 L CB 0.886 43.136 42.059 0.319 0.000 1.112 269 L HN 0.401 nan 8.230 nan 0.000 0.458 270 T N -2.261 112.375 114.554 0.137 0.000 3.044 270 T HA 0.278 4.628 4.350 -0.001 0.000 0.260 270 T C 0.315 174.910 174.700 -0.176 0.000 1.019 270 T CA -0.240 61.854 62.100 -0.010 0.000 0.921 270 T CB 0.179 69.046 68.868 -0.002 0.000 1.053 270 T HN 0.518 nan 8.240 nan 0.000 0.533 271 K N 0.749 120.956 120.400 -0.322 0.000 2.536 271 K HA 0.446 4.765 4.320 -0.001 0.000 0.269 271 K C -1.211 175.294 176.600 -0.158 0.000 0.965 271 K CA -0.809 55.206 56.287 -0.454 0.000 0.860 271 K CB 2.330 34.184 32.500 -1.077 0.000 1.423 271 K HN 0.100 nan 8.250 nan 0.000 0.438 272 E N 1.257 121.421 120.200 -0.059 0.000 2.384 272 E HA 0.099 4.449 4.350 -0.001 0.000 0.266 272 E C -0.994 175.648 176.600 0.071 0.000 1.012 272 E CA -0.275 56.127 56.400 0.003 0.000 0.901 272 E CB 0.564 30.337 29.700 0.121 0.000 0.967 272 E HN 0.153 nan 8.360 nan 0.000 0.435 273 L N 4.662 125.817 121.223 -0.113 0.000 2.319 273 L HA 0.368 4.708 4.340 -0.001 0.000 0.281 273 L C -1.893 174.701 176.870 -0.460 0.000 1.005 273 L CA -0.455 54.308 54.840 -0.128 0.000 0.828 273 L CB 0.472 42.457 42.059 -0.123 0.000 1.227 273 L HN 0.414 nan 8.230 nan 0.000 0.415 274 Y N 4.702 124.823 120.300 -0.298 0.000 2.376 274 Y HA 0.379 4.929 4.550 -0.001 0.000 0.340 274 Y C 0.188 175.953 175.900 -0.225 0.000 0.965 274 Y CA -0.530 57.409 58.100 -0.268 0.000 1.078 274 Y CB 1.507 39.577 38.460 -0.650 0.000 1.193 274 Y HN 0.523 nan 8.280 nan 0.000 0.452 275 F N 0.721 120.846 119.950 0.292 0.000 2.780 275 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 275 F C 0.876 176.848 175.800 0.286 0.000 1.146 275 F CA -0.020 58.111 58.000 0.218 0.000 1.428 275 F CB -0.315 38.779 39.000 0.156 0.000 1.115 275 F HN 0.602 nan 8.300 nan 0.000 0.583 276 Y N -2.721 117.736 120.300 0.262 0.000 2.776 276 Y HA 0.447 4.996 4.550 -0.001 0.000 0.151 276 Y C 1.045 177.083 175.900 0.230 0.000 0.896 276 Y CA -1.196 57.029 58.100 0.209 0.000 1.592 276 Y CB -1.056 37.520 38.460 0.192 0.000 1.111 276 Y HN -0.049 nan 8.280 nan 0.000 0.408 277 H N 0.000 118.715 119.070 -0.592 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 55.749 56.048 -0.498 0.000 1.023 277 H CB 0.000 29.435 29.762 -0.545 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496