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 2d3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYQHIGINIK SIRSKATTRW NVQDGKVGTA DATA SEQUENCE HISYNSVAKR LSAIVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNST ADAQSLHFTF NQFSQNPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSNSVG RALYYAPVHV WDKSAVVASF DATFTFLIKS DATA SEQUENCE TDSDIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.021 19.000 0.036 0.000 0.831 2 D N 1.458 121.861 120.400 0.004 0.000 2.308 2 D HA 0.474 5.116 4.640 0.003 0.000 0.251 2 D C -0.098 176.218 176.300 0.027 0.000 1.127 2 D CA 0.918 54.910 54.000 -0.012 0.000 0.876 2 D CB 1.355 42.112 40.800 -0.071 0.000 1.176 2 D HN 0.559 nan 8.370 nan 0.000 0.446 3 T N 2.410 116.988 114.554 0.039 0.000 2.910 3 T HA 0.454 4.806 4.350 0.003 0.000 0.323 3 T C -0.389 174.353 174.700 0.069 0.000 1.091 3 T CA -0.722 61.424 62.100 0.076 0.000 0.960 3 T CB -0.477 68.448 68.868 0.095 0.000 1.024 3 T HN 0.078 nan 8.240 nan 0.000 0.509 4 I N 5.288 125.901 120.570 0.071 0.000 2.331 4 I HA 0.389 4.561 4.170 0.003 0.000 0.292 4 I C -0.092 176.107 176.117 0.136 0.000 0.998 4 I CA -0.573 60.746 61.300 0.031 0.000 1.267 4 I CB 1.817 39.663 38.000 -0.256 0.000 1.386 4 I HN 0.386 nan 8.210 nan 0.000 0.476 5 V N 6.492 126.483 119.914 0.128 0.000 2.370 5 V HA 0.859 4.981 4.120 0.003 0.000 0.279 5 V C 0.155 176.355 176.094 0.178 0.000 1.029 5 V CA -0.368 62.031 62.300 0.166 0.000 0.870 5 V CB 1.089 33.010 31.823 0.164 0.000 0.984 5 V HN 0.864 nan 8.190 nan 0.000 0.451 6 A N 4.548 127.493 122.820 0.209 0.000 2.515 6 A HA 0.915 5.236 4.320 0.003 0.000 0.296 6 A C -1.339 176.388 177.584 0.239 0.000 1.094 6 A CA -0.599 51.569 52.037 0.218 0.000 0.718 6 A CB 2.283 21.373 19.000 0.150 0.000 1.307 6 A HN 0.570 nan 8.150 nan 0.000 0.408 7 V N 2.207 122.280 119.914 0.266 0.000 2.409 7 V HA 0.369 4.491 4.120 0.003 0.000 0.290 7 V C -0.392 175.787 176.094 0.142 0.000 1.017 7 V CA -0.387 62.042 62.300 0.216 0.000 0.841 7 V CB 1.286 33.275 31.823 0.275 0.000 1.003 7 V HN 1.002 nan 8.190 nan 0.000 0.426 8 E N 5.500 125.744 120.200 0.072 0.000 2.191 8 E HA 0.614 4.966 4.350 0.003 0.000 0.278 8 E C -1.282 175.258 176.600 -0.100 0.000 0.972 8 E CA -0.967 55.437 56.400 0.006 0.000 0.804 8 E CB 1.789 31.501 29.700 0.021 0.000 1.110 8 E HN 0.310 nan 8.360 nan 0.000 0.394 9 L N 3.341 124.470 121.223 -0.156 0.000 2.353 9 L HA 0.222 4.563 4.340 0.003 0.000 0.269 9 L C -0.440 176.404 176.870 -0.043 0.000 1.085 9 L CA -0.300 54.369 54.840 -0.286 0.000 0.938 9 L CB 0.124 41.883 42.059 -0.500 0.000 1.312 9 L HN 0.647 nan 8.230 nan 0.000 0.429 10 D N 1.003 121.340 120.400 -0.105 0.000 2.336 10 D HA 0.092 4.734 4.640 0.003 0.000 0.249 10 D C 1.183 177.506 176.300 0.039 0.000 1.213 10 D CA 0.104 54.014 54.000 -0.149 0.000 0.870 10 D CB 1.232 41.669 40.800 -0.605 0.000 1.076 10 D HN 0.558 nan 8.370 nan 0.000 0.483 11 T N 1.121 115.766 114.554 0.152 0.000 3.107 11 T HA 0.061 4.413 4.350 0.003 0.000 0.249 11 T C 0.284 175.117 174.700 0.222 0.000 1.096 11 T CA -0.075 62.140 62.100 0.190 0.000 1.012 11 T CB -0.097 68.879 68.868 0.179 0.000 0.977 11 T HN 0.329 nan 8.240 nan 0.000 0.527 12 Y N 1.821 122.154 120.300 0.055 0.000 2.361 12 Y HA 0.492 5.043 4.550 0.003 0.000 0.328 12 Y C -3.175 172.771 175.900 0.078 0.000 1.044 12 Y CA -3.065 55.064 58.100 0.047 0.000 1.085 12 Y CB 2.132 40.610 38.460 0.031 0.000 1.194 12 Y HN -0.090 nan 8.280 nan 0.000 0.438 13 P HA 0.222 nan 4.420 nan 0.000 0.275 13 P C -1.344 175.709 177.300 -0.412 0.000 1.276 13 P CA 0.124 63.043 63.100 -0.301 0.000 0.782 13 P CB 0.131 31.663 31.700 -0.279 0.000 0.851 14 N N 1.272 119.877 118.700 -0.158 0.000 3.105 14 N HA 0.069 4.811 4.740 0.003 0.000 0.256 14 N C 1.150 176.612 175.510 -0.081 0.000 1.174 14 N CA -0.293 52.707 53.050 -0.083 0.000 1.030 14 N CB 0.135 38.641 38.487 0.032 0.000 1.305 14 N HN 0.327 nan 8.380 nan 0.000 0.509 15 T N -2.137 112.348 114.554 -0.115 0.000 2.849 15 T HA -0.249 4.103 4.350 0.003 0.000 0.270 15 T C 1.342 176.000 174.700 -0.070 0.000 1.066 15 T CA 1.196 63.232 62.100 -0.107 0.000 1.130 15 T CB -0.182 68.624 68.868 -0.104 0.000 0.864 15 T HN 0.472 nan 8.240 nan 0.000 0.481 16 D N 2.537 122.910 120.400 -0.045 0.000 2.265 16 D HA -0.125 4.517 4.640 0.003 0.000 0.208 16 D C 1.658 177.940 176.300 -0.030 0.000 0.977 16 D CA 1.033 55.017 54.000 -0.028 0.000 0.871 16 D CB -0.408 40.388 40.800 -0.008 0.000 0.925 16 D HN 0.737 nan 8.370 nan 0.000 0.485 17 I N -4.466 116.083 120.570 -0.035 0.000 3.531 17 I HA 0.561 4.733 4.170 0.003 0.000 0.341 17 I C 0.992 177.073 176.117 -0.059 0.000 1.550 17 I CA -0.314 60.961 61.300 -0.041 0.000 1.087 17 I CB 0.771 38.754 38.000 -0.029 0.000 1.408 17 I HN 0.009 nan 8.210 nan 0.000 0.484 18 G N 0.629 109.385 108.800 -0.073 0.000 2.179 18 G HA2 -0.268 3.694 3.960 0.003 0.000 0.260 18 G HA3 -0.268 3.694 3.960 0.003 0.000 0.260 18 G C -0.089 174.728 174.900 -0.139 0.000 0.977 18 G CA 0.242 45.285 45.100 -0.095 0.000 0.641 18 G HN 0.534 nan 8.290 nan 0.000 0.533 19 D N 2.324 122.644 120.400 -0.134 0.000 2.488 19 D HA 0.356 4.997 4.640 0.003 0.000 0.238 19 D C -1.276 174.795 176.300 -0.381 0.000 1.138 19 D CA -0.651 53.217 54.000 -0.220 0.000 0.873 19 D CB 1.052 41.809 40.800 -0.073 0.000 1.183 19 D HN 0.256 nan 8.370 nan 0.000 0.458 20 P HA -0.004 nan 4.420 nan 0.000 0.269 20 P C 0.165 177.020 177.300 -0.743 0.000 1.215 20 P CA -0.423 62.199 63.100 -0.797 0.000 0.780 20 P CB 0.567 31.496 31.700 -1.285 0.000 0.898 21 N N 1.490 119.879 118.700 -0.518 0.000 2.906 21 N HA 0.011 4.753 4.740 0.003 0.000 0.282 21 N C -1.003 174.472 175.510 -0.059 0.000 1.293 21 N CA -0.043 52.873 53.050 -0.222 0.000 1.059 21 N CB -1.401 37.052 38.487 -0.057 0.000 1.388 21 N HN 0.338 nan 8.380 nan 0.000 0.533 22 Y N -3.339 116.948 120.300 -0.022 0.000 2.687 22 Y HA 0.309 4.861 4.550 0.003 0.000 0.338 22 Y C -0.540 175.479 175.900 0.198 0.000 1.189 22 Y CA -1.364 56.761 58.100 0.043 0.000 1.097 22 Y CB 0.305 38.786 38.460 0.035 0.000 1.342 22 Y HN -0.147 nan 8.280 nan 0.000 0.461 23 Q N 3.405 123.419 119.800 0.356 0.000 2.349 23 Q HA 0.237 4.579 4.340 0.003 0.000 0.287 23 Q C -0.379 175.963 176.000 0.571 0.000 1.044 23 Q CA 0.796 56.806 55.803 0.345 0.000 0.918 23 Q CB 0.278 29.095 28.738 0.132 0.000 1.242 23 Q HN 0.866 nan 8.270 nan 0.000 0.405 24 H N -0.228 119.101 119.070 0.433 0.000 2.902 24 H HA 0.593 5.150 4.556 0.003 0.000 0.297 24 H C -1.173 174.363 175.328 0.347 0.000 1.406 24 H CA -1.069 55.239 56.048 0.434 0.000 1.134 24 H CB 0.593 30.502 29.762 0.245 0.000 1.833 24 H HN 0.631 nan 8.280 nan 0.000 0.527 25 I N -0.956 119.767 120.570 0.255 0.000 2.608 25 I HA 0.866 5.038 4.170 0.003 0.000 0.295 25 I C -0.411 175.791 176.117 0.142 0.000 1.049 25 I CA -0.957 60.355 61.300 0.020 0.000 1.063 25 I CB 2.415 40.327 38.000 -0.146 0.000 1.248 25 I HN 0.793 nan 8.210 nan 0.000 0.424 26 G N 5.667 114.522 108.800 0.092 0.000 2.667 26 G HA2 0.607 4.568 3.960 0.003 0.000 0.298 26 G HA3 0.607 4.568 3.960 0.003 0.000 0.298 26 G C -1.085 173.864 174.900 0.083 0.000 1.377 26 G CA -0.689 44.481 45.100 0.117 0.000 0.964 26 G HN 0.506 nan 8.290 nan 0.000 0.493 27 I N 2.162 122.764 120.570 0.053 0.000 2.312 27 I HA 0.251 4.422 4.170 0.003 0.000 0.291 27 I C -0.785 175.316 176.117 -0.026 0.000 1.031 27 I CA -0.825 60.502 61.300 0.046 0.000 1.293 27 I CB 1.080 39.106 38.000 0.043 0.000 1.403 27 I HN 0.273 nan 8.210 nan 0.000 0.484 28 N N 7.260 125.993 118.700 0.055 0.000 2.424 28 N HA 0.459 5.201 4.740 0.003 0.000 0.271 28 N C -0.719 174.849 175.510 0.096 0.000 0.985 28 N CA -0.438 52.647 53.050 0.058 0.000 0.921 28 N CB 2.472 41.071 38.487 0.185 0.000 1.149 28 N HN 0.374 nan 8.380 nan 0.000 0.492 29 I N 1.941 122.527 120.570 0.027 0.000 2.390 29 I HA 0.173 4.345 4.170 0.003 0.000 0.283 29 I C 0.898 177.066 176.117 0.085 0.000 1.016 29 I CA -0.143 61.211 61.300 0.090 0.000 1.151 29 I CB 0.798 38.861 38.000 0.104 0.000 1.293 29 I HN 0.459 nan 8.210 nan 0.000 0.458 30 K N 1.708 122.213 120.400 0.174 0.000 3.274 30 K HA -0.214 4.108 4.320 0.003 0.000 0.305 30 K C 0.095 176.693 176.600 -0.004 0.000 1.225 30 K CA 1.177 57.577 56.287 0.188 0.000 0.904 30 K CB -0.715 31.853 32.500 0.113 0.000 1.227 30 K HN 0.614 nan 8.250 nan 0.000 0.453 31 S N -0.978 114.546 115.700 -0.294 0.000 2.547 31 S HA 0.433 4.905 4.470 0.003 0.000 0.270 31 S C 0.081 174.045 174.600 -1.060 0.000 1.150 31 S CA -0.714 56.987 58.200 -0.832 0.000 0.850 31 S CB 1.633 64.606 63.200 -0.378 0.000 1.118 31 S HN 0.160 nan 8.310 nan 0.000 0.461 32 I N 2.672 122.525 120.570 -1.194 0.000 2.761 32 I HA 0.255 4.427 4.170 0.003 0.000 0.261 32 I C 0.956 176.958 176.117 -0.192 0.000 1.198 32 I CA 0.883 61.889 61.300 -0.490 0.000 1.482 32 I CB -0.156 37.709 38.000 -0.225 0.000 1.100 32 I HN 0.587 nan 8.210 nan 0.000 0.445 33 R N 1.346 121.712 120.500 -0.223 0.000 2.387 33 R HA 0.183 4.524 4.340 0.003 0.000 0.321 33 R C 0.281 176.511 176.300 -0.118 0.000 1.174 33 R CA -0.118 55.902 56.100 -0.133 0.000 1.002 33 R CB -0.184 30.037 30.300 -0.131 0.000 1.028 33 R HN 0.214 nan 8.270 nan 0.000 0.482 34 S N 2.983 118.643 115.700 -0.067 0.000 2.563 34 S HA -0.040 4.432 4.470 0.003 0.000 0.294 34 S C 1.115 175.634 174.600 -0.134 0.000 1.279 34 S CA -0.083 58.078 58.200 -0.065 0.000 1.069 34 S CB 0.665 63.874 63.200 0.014 0.000 0.828 34 S HN 0.494 nan 8.310 nan 0.000 0.497 35 K N 0.956 121.203 120.400 -0.255 0.000 2.486 35 K HA 0.144 4.466 4.320 0.003 0.000 0.194 35 K C 0.495 176.892 176.600 -0.338 0.000 1.033 35 K CA 0.385 56.423 56.287 -0.415 0.000 1.004 35 K CB 0.039 31.994 32.500 -0.908 0.000 0.798 35 K HN 0.697 nan 8.250 nan 0.000 0.495 36 A N 0.826 123.530 122.820 -0.193 0.000 2.577 36 A HA 0.430 4.752 4.320 0.003 0.000 0.297 36 A C -0.658 176.943 177.584 0.029 0.000 1.060 36 A CA -0.625 51.398 52.037 -0.022 0.000 0.697 36 A CB 1.577 20.617 19.000 0.067 0.000 1.281 36 A HN 0.051 nan 8.150 nan 0.000 0.402 37 T N -0.701 113.893 114.554 0.067 0.000 2.896 37 T HA 0.876 5.228 4.350 0.003 0.000 0.297 37 T C -0.806 173.990 174.700 0.159 0.000 1.108 37 T CA -0.249 61.917 62.100 0.110 0.000 1.004 37 T CB 2.059 70.936 68.868 0.014 0.000 1.159 37 T HN 1.115 nan 8.240 nan 0.000 0.499 38 T N 2.178 116.873 114.554 0.234 0.000 3.105 38 T HA 0.436 4.787 4.350 0.003 0.000 0.321 38 T C -0.504 174.424 174.700 0.381 0.000 1.135 38 T CA -0.803 61.450 62.100 0.256 0.000 1.053 38 T CB 1.656 70.633 68.868 0.183 0.000 1.133 38 T HN 0.844 nan 8.240 nan 0.000 0.463 39 R N 1.536 122.266 120.500 0.383 0.000 2.585 39 R HA 0.223 4.565 4.340 0.003 0.000 0.275 39 R C -1.248 175.302 176.300 0.416 0.000 1.018 39 R CA 0.196 56.532 56.100 0.394 0.000 1.072 39 R CB 0.415 30.703 30.300 -0.021 0.000 0.953 39 R HN 0.718 nan 8.270 nan 0.000 0.419 40 W N 4.885 126.322 121.300 0.227 0.000 3.274 40 W HA 0.338 5.000 4.660 0.003 0.000 0.327 40 W C -1.777 174.855 176.519 0.189 0.000 1.172 40 W CA -0.840 56.620 57.345 0.191 0.000 1.217 40 W CB 1.288 30.861 29.460 0.189 0.000 1.376 40 W HN 0.450 nan 8.180 nan 0.000 0.507 41 N N 4.117 122.575 118.700 -0.404 0.000 2.417 41 N HA 0.365 5.107 4.740 0.003 0.000 0.274 41 N C -1.036 173.995 175.510 -0.799 0.000 0.987 41 N CA -0.414 52.346 53.050 -0.482 0.000 0.912 41 N CB 2.310 40.675 38.487 -0.203 0.000 1.177 41 N HN 0.218 nan 8.380 nan 0.000 0.490 42 V N 2.539 121.980 119.914 -0.787 0.000 2.572 42 V HA 0.034 4.156 4.120 0.003 0.000 0.291 42 V C 0.681 176.535 176.094 -0.400 0.000 1.039 42 V CA -0.022 61.916 62.300 -0.603 0.000 1.055 42 V CB 0.555 32.164 31.823 -0.356 0.000 0.969 42 V HN 0.461 nan 8.190 nan 0.000 0.482 43 Q N 2.914 122.402 119.800 -0.520 0.000 2.398 43 Q HA 0.205 4.547 4.340 0.003 0.000 0.251 43 Q C -0.400 175.481 176.000 -0.199 0.000 0.999 43 Q CA -0.519 54.964 55.803 -0.533 0.000 0.874 43 Q CB 1.137 29.270 28.738 -1.007 0.000 1.215 43 Q HN 0.699 nan 8.270 nan 0.000 0.470 44 D N 1.327 121.663 120.400 -0.106 0.000 2.450 44 D HA 0.029 4.671 4.640 0.003 0.000 0.247 44 D C 0.927 177.230 176.300 0.006 0.000 1.162 44 D CA 1.352 55.344 54.000 -0.012 0.000 0.879 44 D CB 0.677 41.466 40.800 -0.018 0.000 1.163 44 D HN 0.875 nan 8.370 nan 0.000 0.472 45 G N 3.151 111.987 108.800 0.060 0.000 2.153 45 G HA2 -0.230 3.732 3.960 0.003 0.000 0.252 45 G HA3 -0.230 3.732 3.960 0.003 0.000 0.252 45 G C 0.189 175.125 174.900 0.060 0.000 0.994 45 G CA 0.301 45.438 45.100 0.060 0.000 0.698 45 G HN 0.500 nan 8.290 nan 0.000 0.521 46 K N -0.537 119.914 120.400 0.085 0.000 2.238 46 K HA 0.722 5.043 4.320 0.003 0.000 0.239 46 K C 0.123 176.818 176.600 0.159 0.000 0.987 46 K CA -1.100 55.248 56.287 0.101 0.000 0.857 46 K CB 1.949 34.476 32.500 0.045 0.000 1.154 46 K HN 0.104 nan 8.250 nan 0.000 0.439 47 V N 1.822 121.795 119.914 0.099 0.000 2.368 47 V HA 0.350 4.472 4.120 0.003 0.000 0.266 47 V C 0.770 176.750 176.094 -0.189 0.000 1.045 47 V CA -0.481 61.796 62.300 -0.038 0.000 0.899 47 V CB 0.812 32.620 31.823 -0.025 0.000 1.006 47 V HN 0.809 nan 8.190 nan 0.000 0.470 48 G N 3.640 112.002 108.800 -0.730 0.000 2.502 48 G HA2 0.635 4.596 3.960 0.003 0.000 0.305 48 G HA3 0.635 4.596 3.960 0.003 0.000 0.305 48 G C -0.477 173.769 174.900 -1.090 0.000 1.190 48 G CA -0.330 43.982 45.100 -1.314 0.000 0.933 48 G HN 0.573 nan 8.290 nan 0.000 0.503 49 T N -0.239 113.872 114.554 -0.738 0.000 2.921 49 T HA 0.649 5.001 4.350 0.003 0.000 0.297 49 T C -0.402 174.007 174.700 -0.484 0.000 1.013 49 T CA -0.122 61.671 62.100 -0.512 0.000 0.990 49 T CB 1.728 70.382 68.868 -0.356 0.000 1.023 49 T HN 0.948 nan 8.240 nan 0.000 0.447 50 A N 2.926 125.339 122.820 -0.677 0.000 2.343 50 A HA 0.759 5.080 4.320 0.003 0.000 0.316 50 A C -1.018 176.209 177.584 -0.596 0.000 1.104 50 A CA -0.754 50.901 52.037 -0.636 0.000 0.768 50 A CB 0.862 19.337 19.000 -0.874 0.000 1.213 50 A HN 0.874 nan 8.150 nan 0.000 0.456 51 H N 2.759 121.759 119.070 -0.116 0.000 2.547 51 H HA 0.476 5.033 4.556 0.003 0.000 0.342 51 H C -0.855 174.466 175.328 -0.012 0.000 1.048 51 H CA -0.457 55.566 56.048 -0.042 0.000 1.204 51 H CB 1.544 31.284 29.762 -0.038 0.000 1.493 51 H HN 0.451 nan 8.280 nan 0.000 0.511 52 I N 1.642 122.292 120.570 0.134 0.000 2.474 52 I HA 0.307 4.478 4.170 0.003 0.000 0.294 52 I C 0.350 176.536 176.117 0.116 0.000 1.005 52 I CA -0.485 60.884 61.300 0.116 0.000 1.113 52 I CB 1.726 39.758 38.000 0.055 0.000 1.289 52 I HN 0.344 nan 8.210 nan 0.000 0.436 53 S N 4.858 120.603 115.700 0.074 0.000 2.571 53 S HA 0.641 5.112 4.470 0.003 0.000 0.284 53 S C -1.491 173.012 174.600 -0.162 0.000 1.128 53 S CA -0.463 57.701 58.200 -0.060 0.000 0.970 53 S CB 1.907 65.070 63.200 -0.061 0.000 1.039 53 S HN 0.487 nan 8.310 nan 0.000 0.485 54 Y N 3.177 123.065 120.300 -0.686 0.000 2.492 54 Y HA 0.590 5.141 4.550 0.003 0.000 0.346 54 Y C -0.849 174.768 175.900 -0.472 0.000 0.997 54 Y CA -0.735 56.955 58.100 -0.684 0.000 1.025 54 Y CB 1.429 39.220 38.460 -1.115 0.000 1.263 54 Y HN 0.643 nan 8.280 nan 0.000 0.454 55 N N 2.362 120.424 118.700 -1.064 0.000 2.371 55 N HA 0.140 4.881 4.740 0.003 0.000 0.291 55 N C -0.245 174.664 175.510 -1.002 0.000 1.053 55 N CA 0.145 52.746 53.050 -0.748 0.000 0.870 55 N CB 2.104 40.332 38.487 -0.431 0.000 1.503 55 N HN 0.752 nan 8.380 nan 0.000 0.485 56 S N 1.450 116.829 115.700 -0.535 0.000 2.515 56 S HA -0.037 4.434 4.470 0.003 0.000 0.231 56 S C 1.604 176.091 174.600 -0.187 0.000 0.987 56 S CA 0.530 58.571 58.200 -0.265 0.000 0.936 56 S CB -0.115 63.101 63.200 0.027 0.000 0.766 56 S HN 0.356 nan 8.310 nan 0.000 0.528 57 V N 1.531 121.320 119.914 -0.208 0.000 2.500 57 V HA 0.177 4.299 4.120 0.003 0.000 0.243 57 V C 2.965 178.966 176.094 -0.155 0.000 1.039 57 V CA 1.085 63.299 62.300 -0.143 0.000 1.053 57 V CB -1.370 30.381 31.823 -0.121 0.000 0.695 57 V HN 0.566 nan 8.190 nan 0.000 0.463 58 A N -0.646 122.043 122.820 -0.218 0.000 1.969 58 A HA -0.120 4.201 4.320 0.003 0.000 0.218 58 A C 1.394 178.873 177.584 -0.176 0.000 1.169 58 A CA 1.111 53.033 52.037 -0.193 0.000 0.635 58 A CB -0.449 18.415 19.000 -0.226 0.000 0.810 58 A HN 0.577 nan 8.150 nan 0.000 0.445 59 K N -1.254 118.996 120.400 -0.250 0.000 3.156 59 K HA -0.201 4.121 4.320 0.003 0.000 0.266 59 K C -0.035 176.582 176.600 0.029 0.000 0.966 59 K CA 1.006 57.250 56.287 -0.071 0.000 0.719 59 K CB -1.264 31.239 32.500 0.005 0.000 1.333 59 K HN 0.636 nan 8.250 nan 0.000 0.468 60 R N 1.339 121.818 120.500 -0.034 0.000 2.502 60 R HA 0.270 4.611 4.340 0.003 0.000 0.298 60 R C -1.340 175.067 176.300 0.178 0.000 1.018 60 R CA -0.874 55.270 56.100 0.072 0.000 0.899 60 R CB 0.964 31.261 30.300 -0.005 0.000 1.181 60 R HN 0.122 nan 8.270 nan 0.000 0.444 61 L N 4.168 125.585 121.223 0.323 0.000 2.281 61 L HA 0.452 4.793 4.340 0.003 0.000 0.285 61 L C -0.819 176.183 176.870 0.220 0.000 1.074 61 L CA 0.405 55.444 54.840 0.332 0.000 0.817 61 L CB 1.310 43.573 42.059 0.340 0.000 1.168 61 L HN 0.722 nan 8.230 nan 0.000 0.434 62 S N 3.890 119.684 115.700 0.156 0.000 2.599 62 S HA 1.013 5.485 4.470 0.003 0.000 0.287 62 S C -0.796 173.872 174.600 0.112 0.000 1.105 62 S CA -0.255 58.017 58.200 0.121 0.000 0.899 62 S CB 1.864 65.107 63.200 0.072 0.000 1.100 62 S HN 1.235 nan 8.310 nan 0.000 0.482 63 A N 1.648 124.525 122.820 0.095 0.000 2.517 63 A HA 0.751 5.072 4.320 0.003 0.000 0.297 63 A C -1.411 176.197 177.584 0.041 0.000 1.050 63 A CA -0.609 51.473 52.037 0.076 0.000 0.694 63 A CB 1.247 20.296 19.000 0.082 0.000 1.277 63 A HN 0.837 nan 8.150 nan 0.000 0.400 64 I N 2.187 122.777 120.570 0.034 0.000 2.569 64 I HA 0.654 4.826 4.170 0.003 0.000 0.296 64 I C -1.157 174.923 176.117 -0.062 0.000 1.028 64 I CA -0.653 60.659 61.300 0.021 0.000 1.082 64 I CB 2.053 40.105 38.000 0.086 0.000 1.264 64 I HN 0.416 nan 8.210 nan 0.000 0.429 65 V N 5.329 125.187 119.914 -0.094 0.000 2.569 65 V HA 0.568 4.690 4.120 0.003 0.000 0.301 65 V C -0.708 175.364 176.094 -0.035 0.000 1.044 65 V CA -0.487 61.704 62.300 -0.182 0.000 0.874 65 V CB 1.984 33.514 31.823 -0.488 0.000 1.002 65 V HN 0.849 nan 8.190 nan 0.000 0.424 66 S N 3.701 119.341 115.700 -0.100 0.000 2.536 66 S HA 0.816 5.288 4.470 0.003 0.000 0.271 66 S C -1.530 172.968 174.600 -0.169 0.000 1.134 66 S CA -0.820 57.367 58.200 -0.023 0.000 0.897 66 S CB 1.534 64.746 63.200 0.019 0.000 1.094 66 S HN 0.489 nan 8.310 nan 0.000 0.473 67 Y N 0.756 121.104 120.300 0.081 0.000 2.468 67 Y HA 0.565 5.117 4.550 0.003 0.000 0.342 67 Y C -2.391 173.519 175.900 0.017 0.000 1.021 67 Y CA -2.163 55.951 58.100 0.024 0.000 1.079 67 Y CB 0.781 39.268 38.460 0.045 0.000 1.226 67 Y HN 0.421 nan 8.280 nan 0.000 0.460 68 P HA 0.107 nan 4.420 nan 0.000 0.269 68 P C 0.614 177.973 177.300 0.098 0.000 1.205 68 P CA 1.730 64.889 63.100 0.098 0.000 0.780 68 P CB 0.452 32.196 31.700 0.073 0.000 0.858 69 G N 0.793 109.632 108.800 0.065 0.000 3.138 69 G HA2 -0.047 3.914 3.960 0.003 0.000 0.247 69 G HA3 -0.047 3.914 3.960 0.003 0.000 0.247 69 G C 0.707 175.642 174.900 0.058 0.000 1.642 69 G CA 0.452 45.584 45.100 0.053 0.000 1.087 69 G HN 0.858 nan 8.290 nan 0.000 0.558 70 G N -0.610 108.233 108.800 0.072 0.000 2.371 70 G HA2 0.476 4.438 3.960 0.003 0.000 0.205 70 G HA3 0.476 4.438 3.960 0.003 0.000 0.205 70 G C 0.684 175.648 174.900 0.107 0.000 1.486 70 G CA 1.304 46.449 45.100 0.075 0.000 0.553 70 G HN 1.900 nan 8.290 nan 0.000 1.124 71 S N 1.231 117.005 115.700 0.123 0.000 3.566 71 S HA 0.303 4.775 4.470 0.003 0.000 0.426 71 S C 0.362 175.100 174.600 0.230 0.000 1.154 71 S CA 0.810 59.115 58.200 0.175 0.000 0.946 71 S CB -0.093 63.228 63.200 0.201 0.000 0.666 71 S HN 1.495 nan 8.310 nan 0.000 0.494 72 S N 0.991 116.818 115.700 0.212 0.000 2.615 72 S HA 0.860 5.332 4.470 0.003 0.000 0.269 72 S C -1.207 173.526 174.600 0.222 0.000 1.161 72 S CA -0.518 57.812 58.200 0.215 0.000 0.817 72 S CB 1.757 65.037 63.200 0.134 0.000 1.131 72 S HN 1.738 nan 8.310 nan 0.000 0.467 73 A N 1.157 124.094 122.820 0.194 0.000 2.517 73 A HA 0.837 5.159 4.320 0.003 0.000 0.297 73 A C -0.229 177.410 177.584 0.092 0.000 1.050 73 A CA -0.209 51.932 52.037 0.175 0.000 0.694 73 A CB 1.305 20.474 19.000 0.282 0.000 1.277 73 A HN 1.850 nan 8.150 nan 0.000 0.400 74 T N -1.276 113.332 114.554 0.090 0.000 2.932 74 T HA 0.811 5.162 4.350 0.003 0.000 0.289 74 T C -0.845 173.904 174.700 0.082 0.000 1.039 74 T CA -0.691 61.451 62.100 0.069 0.000 1.024 74 T CB 1.543 70.449 68.868 0.063 0.000 1.090 74 T HN 1.980 nan 8.240 nan 0.000 0.496 75 V N 1.484 121.445 119.914 0.079 0.000 2.969 75 V HA 0.793 4.915 4.120 0.003 0.000 0.304 75 V C -1.393 174.768 176.094 0.113 0.000 1.192 75 V CA -0.249 62.111 62.300 0.100 0.000 0.962 75 V CB 2.247 34.132 31.823 0.103 0.000 1.045 75 V HN 1.502 nan 8.190 nan 0.000 0.428 76 S N 5.054 120.836 115.700 0.137 0.000 2.596 76 S HA 0.837 5.309 4.470 0.003 0.000 0.270 76 S C -1.561 173.190 174.600 0.250 0.000 1.155 76 S CA -0.728 57.572 58.200 0.166 0.000 0.827 76 S CB 2.018 65.286 63.200 0.112 0.000 1.130 76 S HN 1.341 nan 8.310 nan 0.000 0.467 77 Y N 0.517 120.869 120.300 0.087 0.000 2.399 77 Y HA 0.409 4.961 4.550 0.003 0.000 0.327 77 Y C -1.999 173.959 175.900 0.097 0.000 1.111 77 Y CA -0.775 57.376 58.100 0.085 0.000 1.047 77 Y CB 1.412 39.927 38.460 0.092 0.000 1.259 77 Y HN 0.715 nan 8.280 nan 0.000 0.434 78 D N 4.892 125.060 120.400 -0.387 0.000 2.336 78 D HA 0.414 5.055 4.640 0.003 0.000 0.249 78 D C -1.050 175.005 176.300 -0.408 0.000 1.213 78 D CA 0.646 54.472 54.000 -0.290 0.000 0.870 78 D CB 1.456 42.124 40.800 -0.221 0.000 1.076 78 D HN 0.334 nan 8.370 nan 0.000 0.483 79 V N 2.756 122.611 119.914 -0.098 0.000 2.891 79 V HA 0.142 4.264 4.120 0.003 0.000 0.304 79 V C -1.378 174.791 176.094 0.124 0.000 1.171 79 V CA -0.905 61.389 62.300 -0.010 0.000 0.943 79 V CB 2.558 34.445 31.823 0.107 0.000 1.037 79 V HN 0.344 nan 8.190 nan 0.000 0.427 80 D N 5.334 125.781 120.400 0.078 0.000 2.374 80 D HA 0.217 4.859 4.640 0.003 0.000 0.240 80 D C 1.107 177.450 176.300 0.071 0.000 1.229 80 D CA 0.065 54.126 54.000 0.102 0.000 0.895 80 D CB 1.284 42.103 40.800 0.032 0.000 1.046 80 D HN 0.594 nan 8.370 nan 0.000 0.498 81 L N 3.529 124.792 121.223 0.066 0.000 2.291 81 L HA -0.083 4.258 4.340 0.003 0.000 0.214 81 L C 2.219 179.101 176.870 0.020 0.000 1.120 81 L CA 0.324 55.148 54.840 -0.026 0.000 0.799 81 L CB -0.300 41.584 42.059 -0.292 0.000 0.925 81 L HN 0.506 nan 8.230 nan 0.000 0.446 82 N N 0.558 119.244 118.700 -0.023 0.000 2.192 82 N HA -0.213 4.529 4.740 0.003 0.000 0.188 82 N C 1.208 176.552 175.510 -0.277 0.000 1.013 82 N CA 1.087 53.975 53.050 -0.270 0.000 0.863 82 N CB 0.142 38.431 38.487 -0.330 0.000 0.990 82 N HN 0.394 nan 8.380 nan 0.000 0.430 83 N N 0.092 118.723 118.700 -0.115 0.000 2.336 83 N HA 0.038 4.780 4.740 0.003 0.000 0.189 83 N C 0.822 176.342 175.510 0.017 0.000 1.113 83 N CA 0.238 53.249 53.050 -0.064 0.000 0.858 83 N CB 0.519 38.981 38.487 -0.042 0.000 0.970 83 N HN 0.381 nan 8.380 nan 0.000 0.471 84 I N -0.166 120.436 120.570 0.053 0.000 3.883 84 I HA 0.202 4.373 4.170 0.003 0.000 0.305 84 I C 0.663 176.867 176.117 0.146 0.000 1.247 84 I CA 0.383 61.741 61.300 0.096 0.000 1.350 84 I CB 0.096 38.156 38.000 0.099 0.000 1.194 84 I HN -0.086 nan 8.210 nan 0.000 0.441 85 L N 3.628 124.970 121.223 0.198 0.000 2.325 85 L HA 0.401 4.743 4.340 0.003 0.000 0.278 85 L C -2.272 174.904 176.870 0.510 0.000 1.023 85 L CA -1.600 53.416 54.840 0.294 0.000 0.811 85 L CB 1.823 44.056 42.059 0.291 0.000 1.249 85 L HN -0.133 nan 8.230 nan 0.000 0.431 86 P HA 0.059 nan 4.420 nan 0.000 0.277 86 P C 0.203 177.496 177.300 -0.013 0.000 1.240 86 P CA -0.392 62.892 63.100 0.307 0.000 0.798 86 P CB 1.061 32.861 31.700 0.167 0.000 0.979 87 E N 1.535 121.373 120.200 -0.604 0.000 2.197 87 E HA -0.201 4.150 4.350 0.003 0.000 0.205 87 E C -0.511 175.620 176.600 -0.783 0.000 1.029 87 E CA 1.554 57.110 56.400 -1.407 0.000 0.828 87 E CB -0.103 28.892 29.700 -1.175 0.000 0.737 87 E HN 0.442 nan 8.360 nan 0.000 0.464 88 W N -0.245 120.889 121.300 -0.277 0.000 2.632 88 W HA 0.471 5.133 4.660 0.002 0.000 0.328 88 W C -0.776 175.698 176.519 -0.076 0.000 1.044 88 W CA -0.878 56.371 57.345 -0.161 0.000 1.225 88 W CB 1.696 31.038 29.460 -0.198 0.000 1.396 88 W HN -0.125 nan 8.180 nan 0.000 0.499 89 V N 0.041 120.064 119.914 0.182 0.000 3.160 89 V HA 0.709 4.831 4.120 0.003 0.000 0.310 89 V C -0.701 175.439 176.094 0.076 0.000 1.181 89 V CA -1.847 60.513 62.300 0.099 0.000 1.047 89 V CB 2.113 33.967 31.823 0.052 0.000 1.068 89 V HN 0.590 nan 8.190 nan 0.000 0.441 90 R N 0.219 120.714 120.500 -0.008 0.000 2.803 90 R HA 0.860 5.202 4.340 0.003 0.000 0.276 90 R C -0.938 175.238 176.300 -0.206 0.000 0.978 90 R CA -0.622 55.440 56.100 -0.064 0.000 0.939 90 R CB 2.312 32.565 30.300 -0.080 0.000 1.179 90 R HN 0.966 nan 8.270 nan 0.000 0.472 91 V N -1.082 118.669 119.914 -0.272 0.000 2.881 91 V HA 1.019 5.141 4.120 0.003 0.000 0.316 91 V C 0.071 175.881 176.094 -0.473 0.000 1.070 91 V CA -0.444 61.528 62.300 -0.546 0.000 0.976 91 V CB 1.696 33.131 31.823 -0.647 0.000 1.038 91 V HN 0.904 nan 8.190 nan 0.000 0.446 92 G N 1.275 109.447 108.800 -1.047 0.000 2.550 92 G HA2 0.612 4.574 3.960 0.003 0.000 0.293 92 G HA3 0.612 4.574 3.960 0.003 0.000 0.293 92 G C -1.905 172.258 174.900 -1.228 0.000 1.402 92 G CA -1.037 43.477 45.100 -0.976 0.000 0.784 92 G HN 0.885 nan 8.290 nan 0.000 0.482 93 L N 1.034 121.741 121.223 -0.859 0.000 2.346 93 L HA 0.764 5.105 4.340 0.003 0.000 0.276 93 L C 0.269 177.060 176.870 -0.133 0.000 1.006 93 L CA -0.877 53.611 54.840 -0.587 0.000 0.817 93 L CB 2.159 43.692 42.059 -0.876 0.000 1.272 93 L HN 0.775 nan 8.230 nan 0.000 0.421 94 S N 1.511 117.188 115.700 -0.039 0.000 2.627 94 S HA 0.995 5.466 4.470 0.003 0.000 0.283 94 S C -0.849 173.671 174.600 -0.133 0.000 1.127 94 S CA -0.528 57.619 58.200 -0.087 0.000 0.863 94 S CB 2.704 65.791 63.200 -0.189 0.000 1.121 94 S HN 0.925 nan 8.310 nan 0.000 0.479 95 A N 0.698 123.445 122.820 -0.121 0.000 2.608 95 A HA 0.921 5.243 4.320 0.003 0.000 0.292 95 A C -0.678 176.864 177.584 -0.071 0.000 1.066 95 A CA -0.288 51.696 52.037 -0.088 0.000 0.676 95 A CB 1.048 20.000 19.000 -0.079 0.000 1.277 95 A HN 2.294 nan 8.150 nan 0.000 0.413 96 S N -0.502 115.174 115.700 -0.041 0.000 2.543 96 S HA 0.830 5.301 4.470 0.003 0.000 0.274 96 S C -0.540 174.057 174.600 -0.005 0.000 1.149 96 S CA 0.130 58.313 58.200 -0.029 0.000 0.866 96 S CB 1.253 64.435 63.200 -0.031 0.000 1.111 96 S HN 2.202 nan 8.310 nan 0.000 0.457 97 T N -0.520 114.030 114.554 -0.008 0.000 2.932 97 T HA 0.892 5.243 4.350 0.003 0.000 0.289 97 T C 0.656 175.350 174.700 -0.010 0.000 1.039 97 T CA -0.224 61.875 62.100 -0.001 0.000 1.024 97 T CB 1.298 70.163 68.868 -0.004 0.000 1.090 97 T HN 1.149 nan 8.240 nan 0.000 0.496 98 G N 0.002 108.793 108.800 -0.015 0.000 3.392 98 G HA2 0.437 4.398 3.960 0.003 0.000 0.188 98 G HA3 0.437 4.398 3.960 0.003 0.000 0.188 98 G C 0.686 175.532 174.900 -0.089 0.000 1.485 98 G CA -0.209 44.872 45.100 -0.032 0.000 0.943 98 G HN 0.773 nan 8.290 nan 0.000 0.627 99 L N -0.940 120.188 121.223 -0.158 0.000 2.072 99 L HA 0.316 4.658 4.340 0.003 0.000 0.205 99 L C 0.626 177.252 176.870 -0.406 0.000 1.079 99 L CA 0.670 55.324 54.840 -0.311 0.000 0.752 99 L CB -0.445 41.343 42.059 -0.452 0.000 0.906 99 L HN 0.320 nan 8.230 nan 0.000 0.436 100 Y N 1.092 121.299 120.300 -0.155 0.000 2.336 100 Y HA 0.353 4.904 4.550 0.003 0.000 0.331 100 Y C 0.367 176.199 175.900 -0.113 0.000 1.211 100 Y CA -0.385 57.618 58.100 -0.162 0.000 1.346 100 Y CB 0.436 38.724 38.460 -0.287 0.000 1.271 100 Y HN 0.117 nan 8.280 nan 0.000 0.538 101 K N 0.951 121.398 120.400 0.077 0.000 2.444 101 K HA 0.792 5.114 4.320 0.003 0.000 0.252 101 K C -1.532 175.099 176.600 0.051 0.000 0.993 101 K CA -1.094 55.215 56.287 0.036 0.000 0.847 101 K CB 2.949 35.455 32.500 0.009 0.000 1.340 101 K HN 0.718 nan 8.250 nan 0.000 0.446 102 E N -0.206 120.021 120.200 0.046 0.000 2.388 102 E HA 0.146 4.498 4.350 0.003 0.000 0.280 102 E C -1.300 175.335 176.600 0.057 0.000 1.019 102 E CA -1.070 55.366 56.400 0.061 0.000 0.806 102 E CB 1.452 31.200 29.700 0.081 0.000 1.246 102 E HN 0.710 nan 8.360 nan 0.000 0.443 103 T N 0.199 114.795 114.554 0.069 0.000 2.888 103 T HA 0.245 4.597 4.350 0.003 0.000 0.301 103 T C -0.190 174.565 174.700 0.092 0.000 1.001 103 T CA -0.403 61.739 62.100 0.070 0.000 1.147 103 T CB -0.116 68.799 68.868 0.079 0.000 0.931 103 T HN 0.494 nan 8.240 nan 0.000 0.541 104 N N 2.157 120.896 118.700 0.065 0.000 2.990 104 N HA 0.256 4.997 4.740 0.003 0.000 0.288 104 N C -0.915 174.633 175.510 0.063 0.000 1.624 104 N CA -0.512 52.579 53.050 0.068 0.000 0.961 104 N CB 0.907 39.404 38.487 0.016 0.000 1.259 104 N HN 0.619 nan 8.380 nan 0.000 0.489 105 T N 1.080 115.706 114.554 0.120 0.000 2.749 105 T HA 0.328 4.679 4.350 0.003 0.000 0.295 105 T C 0.338 175.145 174.700 0.178 0.000 0.936 105 T CA -0.171 61.995 62.100 0.110 0.000 1.060 105 T CB 0.711 69.652 68.868 0.121 0.000 0.904 105 T HN 0.111 nan 8.240 nan 0.000 0.500 106 I N 4.103 124.740 120.570 0.111 0.000 2.315 106 I HA 0.190 4.362 4.170 0.003 0.000 0.291 106 I C 0.618 176.930 176.117 0.325 0.000 1.006 106 I CA -0.199 61.237 61.300 0.227 0.000 1.265 106 I CB 1.381 39.451 38.000 0.116 0.000 1.387 106 I HN 0.536 nan 8.210 nan 0.000 0.475 107 L N 4.734 126.181 121.223 0.374 0.000 2.513 107 L HA 0.254 4.595 4.340 0.003 0.000 0.222 107 L C 0.480 177.602 176.870 0.419 0.000 1.096 107 L CA 0.411 55.468 54.840 0.362 0.000 0.857 107 L CB -0.261 41.932 42.059 0.224 0.000 1.026 107 L HN 0.730 nan 8.230 nan 0.000 0.469 108 S N -2.516 113.476 115.700 0.486 0.000 2.556 108 S HA 0.468 4.940 4.470 0.003 0.000 0.280 108 S C -2.024 172.950 174.600 0.624 0.000 1.141 108 S CA -0.804 57.652 58.200 0.426 0.000 0.883 108 S CB 1.094 64.448 63.200 0.257 0.000 1.103 108 S HN 0.082 nan 8.310 nan 0.000 0.453 109 W N 2.191 123.737 121.300 0.410 0.000 2.957 109 W HA 0.790 5.452 4.660 0.003 0.000 0.336 109 W C -1.286 175.466 176.519 0.387 0.000 1.087 109 W CA -0.463 57.181 57.345 0.498 0.000 1.235 109 W CB 1.993 31.842 29.460 0.648 0.000 1.399 109 W HN 0.836 nan 8.180 nan 0.000 0.480 110 S N 4.707 120.592 115.700 0.308 0.000 2.548 110 S HA 0.802 5.274 4.470 0.003 0.000 0.286 110 S C -1.962 172.452 174.600 -0.311 0.000 1.098 110 S CA -0.413 57.709 58.200 -0.130 0.000 0.930 110 S CB 1.513 64.749 63.200 0.060 0.000 1.070 110 S HN 0.281 nan 8.310 nan 0.000 0.480 111 F N 1.240 120.610 119.950 -0.967 0.000 2.619 111 F HA 0.638 5.167 4.527 0.003 0.000 0.308 111 F C -0.939 174.624 175.800 -0.395 0.000 1.097 111 F CA -0.102 57.426 58.000 -0.786 0.000 0.953 111 F CB 2.003 40.201 39.000 -1.337 0.000 1.287 111 F HN 0.462 nan 8.300 nan 0.000 0.446 112 T N 3.077 117.082 114.554 -0.915 0.000 2.921 112 T HA 0.559 4.911 4.350 0.003 0.000 0.297 112 T C -1.504 172.708 174.700 -0.814 0.000 1.013 112 T CA -0.751 60.994 62.100 -0.591 0.000 0.990 112 T CB 1.534 70.189 68.868 -0.354 0.000 1.023 112 T HN 0.620 nan 8.240 nan 0.000 0.447 113 S N 2.988 118.432 115.700 -0.427 0.000 2.571 113 S HA 0.642 5.114 4.470 0.003 0.000 0.284 113 S C -1.570 173.006 174.600 -0.041 0.000 1.128 113 S CA -0.871 57.229 58.200 -0.167 0.000 0.970 113 S CB 0.684 63.909 63.200 0.042 0.000 1.039 113 S HN 0.561 nan 8.310 nan 0.000 0.485 114 K N 4.160 124.553 120.400 -0.011 0.000 2.463 114 K HA 0.423 4.745 4.320 0.003 0.000 0.255 114 K C -1.316 175.285 176.600 0.002 0.000 0.942 114 K CA -0.647 55.632 56.287 -0.014 0.000 0.814 114 K CB 2.048 34.522 32.500 -0.043 0.000 1.122 114 K HN 0.583 nan 8.250 nan 0.000 0.425 115 L N 4.037 125.249 121.223 -0.018 0.000 2.262 115 L HA 0.306 4.648 4.340 0.003 0.000 0.288 115 L C -0.236 176.609 176.870 -0.042 0.000 1.035 115 L CA -0.381 54.429 54.840 -0.050 0.000 0.820 115 L CB 0.671 42.641 42.059 -0.148 0.000 1.204 115 L HN 0.447 nan 8.230 nan 0.000 0.424 116 K N 2.373 122.754 120.400 -0.031 0.000 2.168 116 K HA 0.623 4.945 4.320 0.003 0.000 0.239 116 K C -0.427 176.159 176.600 -0.023 0.000 0.999 116 K CA -0.563 55.707 56.287 -0.027 0.000 0.900 116 K CB 2.321 34.802 32.500 -0.030 0.000 1.111 116 K HN 0.465 nan 8.250 nan 0.000 0.452 117 T N -0.743 113.800 114.554 -0.018 0.000 2.598 117 T HA 0.155 4.506 4.350 0.003 0.000 0.289 117 T C -0.856 173.837 174.700 -0.012 0.000 1.056 117 T CA -0.664 61.428 62.100 -0.012 0.000 1.088 117 T CB 0.710 69.574 68.868 -0.006 0.000 1.519 117 T HN 0.462 nan 8.240 nan 0.000 0.488 118 N N 2.234 120.929 118.700 -0.007 0.000 3.167 118 N HA 0.232 4.974 4.740 0.003 0.000 0.318 118 N C -0.725 174.781 175.510 -0.008 0.000 1.268 118 N CA 0.215 53.261 53.050 -0.007 0.000 1.197 118 N CB -0.608 37.877 38.487 -0.003 0.000 1.464 118 N HN 0.632 nan 8.380 nan 0.000 0.555 119 S N -2.853 112.840 115.700 -0.012 0.000 2.707 119 S HA -0.046 4.425 4.470 0.003 0.000 0.268 119 S C 0.717 175.307 174.600 -0.017 0.000 1.004 119 S CA -0.705 57.487 58.200 -0.012 0.000 0.902 119 S CB 0.733 63.929 63.200 -0.008 0.000 1.157 119 S HN 0.113 nan 8.310 nan 0.000 0.468 120 T N -0.119 114.425 114.554 -0.017 0.000 2.962 120 T HA 0.152 4.503 4.350 0.003 0.000 0.270 120 T C 0.845 175.534 174.700 -0.019 0.000 1.088 120 T CA 1.243 63.331 62.100 -0.021 0.000 1.127 120 T CB -0.964 67.891 68.868 -0.021 0.000 0.883 120 T HN 1.459 nan 8.240 nan 0.000 0.493 121 A N 2.418 125.230 122.820 -0.012 0.000 2.484 121 A HA 0.301 4.623 4.320 0.003 0.000 0.268 121 A C -0.104 177.476 177.584 -0.008 0.000 1.114 121 A CA -0.461 51.572 52.037 -0.007 0.000 0.780 121 A CB -0.097 18.902 19.000 -0.001 0.000 1.061 121 A HN 0.494 nan 8.150 nan 0.000 0.505 122 D N 2.723 123.118 120.400 -0.009 0.000 2.425 122 D HA 0.279 4.921 4.640 0.003 0.000 0.247 122 D C 1.487 177.787 176.300 0.001 0.000 1.147 122 D CA 0.900 54.895 54.000 -0.009 0.000 0.879 122 D CB 1.390 42.183 40.800 -0.011 0.000 1.179 122 D HN 0.577 nan 8.370 nan 0.000 0.456 123 A N 3.961 126.778 122.820 -0.006 0.000 1.873 123 A HA -0.194 4.127 4.320 0.003 0.000 0.218 123 A C 0.786 178.379 177.584 0.015 0.000 1.193 123 A CA 1.477 53.514 52.037 0.000 0.000 0.629 123 A CB -0.004 18.984 19.000 -0.020 0.000 0.826 123 A HN 0.672 nan 8.150 nan 0.000 0.447 124 Q N -1.422 118.380 119.800 0.003 0.000 2.284 124 Q HA 0.512 4.854 4.340 0.003 0.000 0.269 124 Q C -1.397 174.621 176.000 0.031 0.000 1.026 124 Q CA -0.193 55.631 55.803 0.034 0.000 0.831 124 Q CB 2.415 31.180 28.738 0.045 0.000 1.322 124 Q HN 0.528 nan 8.270 nan 0.000 0.419 125 S N 1.516 117.249 115.700 0.056 0.000 2.595 125 S HA 0.891 5.362 4.470 0.003 0.000 0.281 125 S C -1.578 173.079 174.600 0.095 0.000 1.117 125 S CA -0.798 57.433 58.200 0.051 0.000 0.873 125 S CB 2.063 65.273 63.200 0.017 0.000 1.108 125 S HN 0.491 nan 8.310 nan 0.000 0.477 126 L N 1.425 122.708 121.223 0.100 0.000 2.493 126 L HA 0.752 5.093 4.340 0.003 0.000 0.265 126 L C -1.802 175.137 176.870 0.113 0.000 0.954 126 L CA -0.155 54.777 54.840 0.153 0.000 0.844 126 L CB 2.056 44.271 42.059 0.260 0.000 1.302 126 L HN 1.128 nan 8.230 nan 0.000 0.405 127 H N 4.539 123.591 119.070 -0.029 0.000 2.924 127 H HA 0.663 5.221 4.556 0.003 0.000 0.333 127 H C -1.833 173.405 175.328 -0.150 0.000 0.979 127 H CA -0.737 55.211 56.048 -0.167 0.000 1.326 127 H CB 1.043 30.703 29.762 -0.170 0.000 1.600 127 H HN 0.514 nan 8.280 nan 0.000 0.520 128 F N 2.139 121.642 119.950 -0.745 0.000 2.546 128 F HA 0.735 5.264 4.527 0.003 0.000 0.320 128 F C -0.755 174.451 175.800 -0.990 0.000 1.076 128 F CA -0.815 56.620 58.000 -0.943 0.000 0.928 128 F CB 1.841 40.222 39.000 -1.031 0.000 1.189 128 F HN 0.524 nan 8.300 nan 0.000 0.465 129 T N 1.015 115.113 114.554 -0.760 0.000 2.912 129 T HA 0.716 5.067 4.350 0.003 0.000 0.299 129 T C -1.749 172.586 174.700 -0.608 0.000 1.052 129 T CA -0.580 61.209 62.100 -0.518 0.000 0.996 129 T CB 0.960 69.663 68.868 -0.275 0.000 1.070 129 T HN 0.522 nan 8.240 nan 0.000 0.465 130 F N 3.432 123.345 119.950 -0.062 0.000 2.460 130 F HA 0.528 5.057 4.527 0.003 0.000 0.341 130 F C 1.193 176.866 175.800 -0.213 0.000 1.130 130 F CA -1.013 56.855 58.000 -0.221 0.000 0.962 130 F CB 1.932 40.639 39.000 -0.489 0.000 1.171 130 F HN 0.575 nan 8.300 nan 0.000 0.436 131 N N 1.061 119.747 118.700 -0.023 0.000 2.250 131 N HA 0.098 4.840 4.740 0.003 0.000 0.190 131 N C -0.091 175.417 175.510 -0.003 0.000 1.116 131 N CA 0.391 53.445 53.050 0.007 0.000 0.881 131 N CB 0.643 39.147 38.487 0.027 0.000 1.006 131 N HN 0.562 nan 8.380 nan 0.000 0.491 132 Q N -0.607 119.162 119.800 -0.051 0.000 2.553 132 Q HA 0.370 4.712 4.340 0.003 0.000 0.293 132 Q C -1.360 174.564 176.000 -0.128 0.000 1.038 132 Q CA -0.514 55.281 55.803 -0.014 0.000 0.777 132 Q CB 1.273 30.060 28.738 0.082 0.000 1.487 132 Q HN -0.071 nan 8.270 nan 0.000 0.426 133 F N 0.189 120.223 119.950 0.139 0.000 2.469 133 F HA 0.349 4.877 4.527 0.003 0.000 0.332 133 F C 0.967 176.810 175.800 0.073 0.000 1.103 133 F CA -0.511 57.545 58.000 0.093 0.000 0.979 133 F CB 1.998 41.014 39.000 0.026 0.000 1.137 133 F HN 0.276 nan 8.300 nan 0.000 0.463 134 S N 1.620 117.467 115.700 0.244 0.000 2.568 134 S HA -0.029 4.443 4.470 0.003 0.000 0.282 134 S C 1.154 175.831 174.600 0.128 0.000 1.338 134 S CA -0.157 58.137 58.200 0.156 0.000 1.045 134 S CB 0.848 64.126 63.200 0.130 0.000 0.873 134 S HN 0.833 nan 8.310 nan 0.000 0.516 135 Q N 1.694 121.545 119.800 0.086 0.000 2.291 135 Q HA 0.031 4.373 4.340 0.003 0.000 0.205 135 Q C -0.055 175.966 176.000 0.035 0.000 0.970 135 Q CA 0.732 56.569 55.803 0.056 0.000 0.876 135 Q CB 0.151 28.915 28.738 0.043 0.000 0.935 135 Q HN 0.473 nan 8.270 nan 0.000 0.455 136 N N 0.292 119.013 118.700 0.036 0.000 2.762 136 N HA 0.206 4.948 4.740 0.003 0.000 0.252 136 N C -2.840 172.681 175.510 0.018 0.000 1.269 136 N CA -1.635 51.424 53.050 0.016 0.000 0.799 136 N CB 1.400 39.889 38.487 0.004 0.000 1.173 136 N HN -0.141 nan 8.380 nan 0.000 0.516 137 P HA 0.157 nan 4.420 nan 0.000 0.266 137 P C 0.537 177.825 177.300 -0.020 0.000 1.419 137 P CA 0.048 63.163 63.100 0.026 0.000 1.112 137 P CB 0.298 32.008 31.700 0.017 0.000 1.438 138 K N 1.549 121.923 120.400 -0.044 0.000 2.432 138 K HA -0.074 4.248 4.320 0.003 0.000 0.196 138 K C 0.750 177.200 176.600 -0.250 0.000 1.038 138 K CA 0.991 57.196 56.287 -0.137 0.000 0.986 138 K CB 0.087 32.503 32.500 -0.140 0.000 0.782 138 K HN 0.478 nan 8.250 nan 0.000 0.485 139 D N 0.158 120.480 120.400 -0.129 0.000 2.339 139 D HA -0.004 4.638 4.640 0.003 0.000 0.217 139 D C 0.482 176.710 176.300 -0.120 0.000 1.050 139 D CA 0.092 53.988 54.000 -0.173 0.000 0.856 139 D CB 0.026 40.839 40.800 0.021 0.000 0.922 139 D HN 0.038 nan 8.370 nan 0.000 0.518 140 L N 0.593 121.804 121.223 -0.020 0.000 2.325 140 L HA 0.454 4.796 4.340 0.003 0.000 0.278 140 L C -0.104 176.796 176.870 0.050 0.000 1.023 140 L CA -1.069 53.784 54.840 0.022 0.000 0.811 140 L CB 2.309 44.370 42.059 0.004 0.000 1.249 140 L HN -0.233 nan 8.230 nan 0.000 0.431 141 I N 4.210 124.809 120.570 0.050 0.000 2.291 141 I HA 0.237 4.409 4.170 0.003 0.000 0.290 141 I C -0.292 175.821 176.117 -0.006 0.000 1.050 141 I CA -0.184 61.135 61.300 0.032 0.000 1.245 141 I CB 0.693 38.684 38.000 -0.015 0.000 1.405 141 I HN 0.311 nan 8.210 nan 0.000 0.478 142 L N 7.360 128.572 121.223 -0.018 0.000 2.290 142 L HA 0.411 4.753 4.340 0.003 0.000 0.284 142 L C -0.097 176.747 176.870 -0.042 0.000 1.078 142 L CA -0.346 54.468 54.840 -0.043 0.000 0.815 142 L CB 0.420 42.448 42.059 -0.052 0.000 1.162 142 L HN 0.574 nan 8.230 nan 0.000 0.435 143 Q N 2.024 121.793 119.800 -0.051 0.000 2.365 143 Q HA 0.635 4.977 4.340 0.003 0.000 0.269 143 Q C 0.476 176.437 176.000 -0.064 0.000 1.061 143 Q CA -0.327 55.443 55.803 -0.055 0.000 0.816 143 Q CB 2.542 31.245 28.738 -0.058 0.000 1.325 143 Q HN 0.818 nan 8.270 nan 0.000 0.446 144 G N 2.284 111.048 108.800 -0.059 0.000 2.547 144 G HA2 -0.310 3.652 3.960 0.003 0.000 0.271 144 G HA3 -0.310 3.652 3.960 0.003 0.000 0.271 144 G C -0.157 174.711 174.900 -0.053 0.000 1.209 144 G CA 0.295 45.361 45.100 -0.056 0.000 0.959 144 G HN 0.749 nan 8.290 nan 0.000 0.563 145 D N 1.787 122.155 120.400 -0.054 0.000 2.349 145 D HA 0.433 5.074 4.640 0.003 0.000 0.224 145 D C 1.443 177.707 176.300 -0.061 0.000 1.029 145 D CA 0.917 54.887 54.000 -0.050 0.000 0.879 145 D CB -0.358 40.415 40.800 -0.044 0.000 0.906 145 D HN 0.919 nan 8.370 nan 0.000 0.528 146 A N 0.839 123.615 122.820 -0.074 0.000 2.540 146 A HA 0.396 4.718 4.320 0.003 0.000 0.239 146 A C 0.707 178.236 177.584 -0.093 0.000 1.061 146 A CA 0.177 52.156 52.037 -0.096 0.000 0.758 146 A CB 0.209 19.143 19.000 -0.110 0.000 0.991 146 A HN 0.151 nan 8.150 nan 0.000 0.502 147 S N 0.882 116.515 115.700 -0.111 0.000 2.595 147 S HA 0.699 5.171 4.470 0.003 0.000 0.270 147 S C -0.661 173.868 174.600 -0.117 0.000 1.145 147 S CA 0.053 58.197 58.200 -0.094 0.000 0.825 147 S CB 1.207 64.370 63.200 -0.061 0.000 1.107 147 S HN 1.967 nan 8.310 nan 0.000 0.461 148 T N 0.655 115.159 114.554 -0.083 0.000 2.809 148 T HA 0.646 4.998 4.350 0.003 0.000 0.284 148 T C -0.439 174.254 174.700 -0.013 0.000 0.992 148 T CA -0.497 61.562 62.100 -0.068 0.000 0.957 148 T CB 0.813 69.657 68.868 -0.039 0.000 0.942 148 T HN 0.788 nan 8.240 nan 0.000 0.439 149 D N 2.263 122.664 120.400 0.001 0.000 2.440 149 D HA 0.195 4.837 4.640 0.003 0.000 0.269 149 D C 1.290 177.613 176.300 0.039 0.000 1.249 149 D CA -0.451 53.559 54.000 0.018 0.000 1.055 149 D CB 0.127 40.939 40.800 0.020 0.000 1.104 149 D HN 0.516 nan 8.370 nan 0.000 0.561 150 S N -1.891 113.830 115.700 0.036 0.000 2.786 150 S HA 0.025 4.497 4.470 0.003 0.000 0.223 150 S C 0.085 174.716 174.600 0.052 0.000 0.956 150 S CA -0.117 58.107 58.200 0.040 0.000 0.961 150 S CB -0.316 62.902 63.200 0.031 0.000 0.784 150 S HN 0.389 nan 8.310 nan 0.000 0.519 151 D N 0.609 121.049 120.400 0.066 0.000 2.479 151 D HA 0.258 4.900 4.640 0.003 0.000 0.216 151 D C 1.208 177.575 176.300 0.110 0.000 1.110 151 D CA 0.710 54.758 54.000 0.079 0.000 0.841 151 D CB 0.597 41.444 40.800 0.078 0.000 1.040 151 D HN 0.522 nan 8.370 nan 0.000 0.505 152 G N 1.645 110.524 108.800 0.130 0.000 2.204 152 G HA2 -0.225 3.737 3.960 0.003 0.000 0.244 152 G HA3 -0.225 3.737 3.960 0.003 0.000 0.244 152 G C -0.115 174.971 174.900 0.309 0.000 1.062 152 G CA -0.371 44.852 45.100 0.205 0.000 0.798 152 G HN 0.142 nan 8.290 nan 0.000 0.496 153 N N -0.552 118.276 118.700 0.212 0.000 2.370 153 N HA 0.561 5.303 4.740 0.003 0.000 0.303 153 N C -0.414 175.075 175.510 -0.035 0.000 1.103 153 N CA -0.696 52.473 53.050 0.198 0.000 0.848 153 N CB 1.877 40.444 38.487 0.133 0.000 1.235 153 N HN 0.235 nan 8.380 nan 0.000 0.496 154 L N 2.489 123.528 121.223 -0.307 0.000 2.268 154 L HA 0.205 4.546 4.340 0.003 0.000 0.289 154 L C -0.369 176.360 176.870 -0.235 0.000 1.064 154 L CA -0.052 54.478 54.840 -0.517 0.000 0.824 154 L CB 0.142 41.553 42.059 -1.080 0.000 1.202 154 L HN 0.268 nan 8.230 nan 0.000 0.433 155 Q N 6.232 125.938 119.800 -0.157 0.000 2.421 155 Q HA 0.200 4.541 4.340 0.003 0.000 0.242 155 Q C 0.778 176.715 176.000 -0.106 0.000 1.024 155 Q CA -0.131 55.620 55.803 -0.088 0.000 0.891 155 Q CB 1.552 30.261 28.738 -0.048 0.000 1.222 155 Q HN 0.819 nan 8.270 nan 0.000 0.483 156 L N 0.921 122.080 121.223 -0.107 0.000 2.044 156 L HA -0.072 4.270 4.340 0.003 0.000 0.205 156 L C 1.426 178.249 176.870 -0.079 0.000 1.075 156 L CA 1.139 55.911 54.840 -0.113 0.000 0.747 156 L CB -0.216 41.766 42.059 -0.129 0.000 0.903 156 L HN 0.517 nan 8.230 nan 0.000 0.435 157 T N -2.131 112.390 114.554 -0.055 0.000 2.912 157 T HA 0.345 4.697 4.350 0.003 0.000 0.280 157 T C 0.485 175.167 174.700 -0.031 0.000 0.989 157 T CA -0.961 61.115 62.100 -0.040 0.000 0.995 157 T CB 1.486 70.339 68.868 -0.026 0.000 1.077 157 T HN -0.037 nan 8.240 nan 0.000 0.531 158 R N -0.032 120.452 120.500 -0.027 0.000 2.801 158 R HA 0.567 4.909 4.340 0.003 0.000 0.273 158 R C -0.796 175.497 176.300 -0.012 0.000 1.080 158 R CA -0.495 55.592 56.100 -0.022 0.000 1.197 158 R CB 0.365 30.652 30.300 -0.022 0.000 1.109 158 R HN 0.526 nan 8.270 nan 0.000 0.535 159 V N 0.687 120.595 119.914 -0.009 0.000 2.737 159 V HA 0.124 4.245 4.120 0.003 0.000 0.298 159 V C -0.994 175.099 176.094 -0.002 0.000 1.163 159 V CA -0.495 61.805 62.300 -0.001 0.000 0.925 159 V CB 2.334 34.161 31.823 0.005 0.000 1.037 159 V HN 0.743 nan 8.190 nan 0.000 0.433 160 S N 4.630 120.330 115.700 -0.001 0.000 2.449 160 S HA 0.383 4.855 4.470 0.003 0.000 0.310 160 S C 0.309 174.911 174.600 0.003 0.000 1.096 160 S CA -0.697 57.502 58.200 -0.001 0.000 1.095 160 S CB 0.880 64.077 63.200 -0.004 0.000 1.007 160 S HN 1.034 nan 8.310 nan 0.000 0.474 161 N N 2.516 121.218 118.700 0.005 0.000 2.777 161 N HA -0.298 4.444 4.740 0.003 0.000 0.290 161 N C 0.887 176.403 175.510 0.010 0.000 1.040 161 N CA 0.175 53.230 53.050 0.008 0.000 0.819 161 N CB -1.359 37.131 38.487 0.006 0.000 0.952 161 N HN 1.028 nan 8.380 nan 0.000 0.584 162 G N 0.975 109.783 108.800 0.014 0.000 4.163 162 G HA2 -0.428 3.534 3.960 0.003 0.000 0.300 162 G HA3 -0.428 3.534 3.960 0.003 0.000 0.300 162 G C 0.101 175.011 174.900 0.017 0.000 1.488 162 G CA 0.660 45.771 45.100 0.018 0.000 1.052 162 G HN 1.554 nan 8.290 nan 0.000 0.687 163 S N 4.251 119.959 115.700 0.014 0.000 2.563 163 S HA 0.448 4.920 4.470 0.003 0.000 0.294 163 S C -1.501 173.105 174.600 0.010 0.000 1.279 163 S CA 0.135 58.342 58.200 0.013 0.000 1.069 163 S CB 1.051 64.257 63.200 0.009 0.000 0.828 163 S HN 0.777 nan 8.310 nan 0.000 0.497 164 P HA 0.085 nan 4.420 nan 0.000 0.271 164 P C -0.607 176.692 177.300 -0.001 0.000 1.238 164 P CA -0.096 63.010 63.100 0.010 0.000 0.794 164 P CB 0.409 32.120 31.700 0.019 0.000 0.959 165 Q N -0.392 119.403 119.800 -0.008 0.000 2.377 165 Q HA 0.394 4.736 4.340 0.003 0.000 0.271 165 Q C -0.109 175.876 176.000 -0.025 0.000 1.077 165 Q CA -0.693 55.099 55.803 -0.018 0.000 0.820 165 Q CB 2.071 30.797 28.738 -0.020 0.000 1.347 165 Q HN 0.366 nan 8.270 nan 0.000 0.444 166 S N 1.314 116.991 115.700 -0.039 0.000 2.634 166 S HA 0.132 4.604 4.470 0.003 0.000 0.261 166 S C 0.533 175.106 174.600 -0.045 0.000 1.271 166 S CA -0.596 57.572 58.200 -0.052 0.000 0.985 166 S CB 0.174 63.327 63.200 -0.079 0.000 0.968 166 S HN 0.631 nan 8.310 nan 0.000 0.568 167 N N 1.170 119.841 118.700 -0.048 0.000 2.712 167 N HA -0.166 4.575 4.740 0.003 0.000 0.263 167 N C -0.654 174.837 175.510 -0.032 0.000 0.954 167 N CA 0.572 53.600 53.050 -0.037 0.000 0.812 167 N CB -0.685 37.779 38.487 -0.039 0.000 0.912 167 N HN 0.454 nan 8.380 nan 0.000 0.551 168 S N -0.468 115.214 115.700 -0.030 0.000 2.537 168 S HA 0.714 5.186 4.470 0.003 0.000 0.301 168 S C -0.232 174.346 174.600 -0.037 0.000 1.092 168 S CA -0.648 57.533 58.200 -0.032 0.000 1.048 168 S CB 1.762 64.944 63.200 -0.030 0.000 1.053 168 S HN 0.164 nan 8.310 nan 0.000 0.501 169 V N 1.252 121.139 119.914 -0.045 0.000 2.760 169 V HA 0.997 5.119 4.120 0.003 0.000 0.309 169 V C 0.069 176.120 176.094 -0.070 0.000 1.077 169 V CA -0.583 61.680 62.300 -0.061 0.000 0.910 169 V CB 1.156 32.940 31.823 -0.065 0.000 1.008 169 V HN 1.046 nan 8.190 nan 0.000 0.424 170 G N 3.488 112.237 108.800 -0.085 0.000 2.731 170 G HA2 0.778 4.740 3.960 0.003 0.000 0.298 170 G HA3 0.778 4.740 3.960 0.003 0.000 0.298 170 G C -1.207 173.629 174.900 -0.106 0.000 1.424 170 G CA -1.007 44.038 45.100 -0.092 0.000 1.029 170 G HN 0.766 nan 8.290 nan 0.000 0.518 171 R N 0.161 120.605 120.500 -0.094 0.000 2.698 171 R HA 0.766 5.108 4.340 0.003 0.000 0.275 171 R C -1.217 175.043 176.300 -0.066 0.000 1.001 171 R CA -1.024 55.040 56.100 -0.060 0.000 0.896 171 R CB 2.739 33.020 30.300 -0.031 0.000 1.218 171 R HN 0.757 nan 8.270 nan 0.000 0.462 172 A N 3.079 125.847 122.820 -0.087 0.000 2.411 172 A HA 0.530 4.852 4.320 0.003 0.000 0.285 172 A C -1.114 176.442 177.584 -0.048 0.000 1.129 172 A CA -0.628 51.360 52.037 -0.081 0.000 0.736 172 A CB 0.738 19.658 19.000 -0.132 0.000 1.186 172 A HN 0.442 nan 8.150 nan 0.000 0.445 173 L N 1.843 123.068 121.223 0.002 0.000 2.343 173 L HA 0.399 4.741 4.340 0.003 0.000 0.275 173 L C -0.007 176.924 176.870 0.102 0.000 1.056 173 L CA -0.439 54.406 54.840 0.008 0.000 0.804 173 L CB 0.749 42.780 42.059 -0.048 0.000 1.203 173 L HN 0.678 nan 8.230 nan 0.000 0.440 174 Y N 0.914 121.214 120.300 0.001 0.000 2.425 174 Y HA -0.035 4.516 4.550 0.003 0.000 0.331 174 Y C 0.952 176.801 175.900 -0.084 0.000 1.157 174 Y CA 0.031 58.038 58.100 -0.155 0.000 1.372 174 Y CB 0.436 38.538 38.460 -0.597 0.000 1.253 174 Y HN 0.563 nan 8.280 nan 0.000 0.536 175 Y N 4.139 123.893 120.300 -0.909 0.000 2.165 175 Y HA -0.097 4.455 4.550 0.003 0.000 0.286 175 Y C 1.194 176.859 175.900 -0.391 0.000 1.155 175 Y CA 1.441 59.197 58.100 -0.574 0.000 1.164 175 Y CB -0.383 37.744 38.460 -0.554 0.000 0.978 175 Y HN 0.659 nan 8.280 nan 0.000 0.513 176 A N 1.325 123.954 122.820 -0.319 0.000 2.409 176 A HA 0.322 4.644 4.320 0.003 0.000 0.267 176 A C -2.407 175.221 177.584 0.073 0.000 1.127 176 A CA -1.421 50.614 52.037 -0.004 0.000 0.795 176 A CB -0.445 18.686 19.000 0.217 0.000 1.061 176 A HN 0.153 nan 8.150 nan 0.000 0.502 177 P HA 0.172 nan 4.420 nan 0.000 0.265 177 P C -0.712 176.803 177.300 0.358 0.000 1.187 177 P CA 0.152 63.354 63.100 0.170 0.000 0.766 177 P CB 0.573 32.335 31.700 0.103 0.000 0.820 178 V N 3.367 123.486 119.914 0.342 0.000 2.417 178 V HA 0.175 4.296 4.120 0.003 0.000 0.291 178 V C 0.189 176.380 176.094 0.161 0.000 1.024 178 V CA -0.461 62.024 62.300 0.308 0.000 0.861 178 V CB 0.926 32.925 31.823 0.294 0.000 0.985 178 V HN 0.566 nan 8.190 nan 0.000 0.436 179 H N 3.511 122.478 119.070 -0.172 0.000 3.004 179 H HA 0.267 4.824 4.556 0.003 0.000 0.267 179 H C 0.627 175.741 175.328 -0.357 0.000 1.165 179 H CA -0.356 55.254 56.048 -0.730 0.000 1.450 179 H CB 1.477 30.697 29.762 -0.902 0.000 1.488 179 H HN 0.507 nan 8.280 nan 0.000 0.478 180 V N 7.213 127.052 119.914 -0.125 0.000 3.235 180 V HA 0.046 4.168 4.120 0.003 0.000 0.259 180 V C -0.391 175.795 176.094 0.152 0.000 1.133 180 V CA 0.560 62.900 62.300 0.067 0.000 1.128 180 V CB -0.111 31.821 31.823 0.183 0.000 0.757 180 V HN 0.764 nan 8.190 nan 0.000 0.469 181 W N -1.465 119.763 121.300 -0.120 0.000 3.818 181 W HA 0.507 5.168 4.660 0.002 0.000 0.283 181 W C -1.743 174.640 176.519 -0.227 0.000 1.265 181 W CA -0.975 56.277 57.345 -0.156 0.000 1.226 181 W CB 0.629 30.075 29.460 -0.023 0.000 1.281 181 W HN -0.085 nan 8.180 nan 0.000 0.539 182 D N 1.460 121.858 120.400 -0.002 0.000 2.616 182 D HA 0.351 4.993 4.640 0.003 0.000 0.260 182 D C 1.390 177.864 176.300 0.291 0.000 1.158 182 D CA -0.223 53.812 54.000 0.058 0.000 1.085 182 D CB 1.971 42.695 40.800 -0.127 0.000 1.222 182 D HN 0.410 nan 8.370 nan 0.000 0.626 183 K N -0.828 119.703 120.400 0.218 0.000 2.005 183 K HA -0.044 4.278 4.320 0.003 0.000 0.206 183 K C 1.611 178.271 176.600 0.099 0.000 1.044 183 K CA 1.185 57.579 56.287 0.177 0.000 0.942 183 K CB -0.612 31.980 32.500 0.153 0.000 0.727 183 K HN 0.244 nan 8.250 nan 0.000 0.439 184 S N 1.184 116.927 115.700 0.071 0.000 2.571 184 S HA 0.003 4.475 4.470 0.003 0.000 0.245 184 S C 0.921 175.535 174.600 0.024 0.000 0.976 184 S CA 0.181 58.405 58.200 0.040 0.000 0.954 184 S CB -0.773 62.447 63.200 0.034 0.000 0.756 184 S HN 0.441 nan 8.310 nan 0.000 0.535 185 A N 1.054 123.895 122.820 0.036 0.000 2.484 185 A HA 0.494 4.816 4.320 0.003 0.000 0.268 185 A C 1.080 178.674 177.584 0.016 0.000 1.114 185 A CA -0.455 51.597 52.037 0.024 0.000 0.780 185 A CB 0.164 19.205 19.000 0.068 0.000 1.061 185 A HN 0.296 nan 8.150 nan 0.000 0.505 186 V N 3.262 123.177 119.914 0.001 0.000 2.685 186 V HA 0.039 4.161 4.120 0.003 0.000 0.244 186 V C 0.503 176.588 176.094 -0.016 0.000 1.054 186 V CA 1.096 63.391 62.300 -0.009 0.000 1.076 186 V CB 0.021 31.836 31.823 -0.014 0.000 0.725 186 V HN 0.604 nan 8.190 nan 0.000 0.467 187 V N -0.392 119.513 119.914 -0.015 0.000 2.888 187 V HA 0.856 4.978 4.120 0.003 0.000 0.309 187 V C -0.698 175.397 176.094 0.001 0.000 1.114 187 V CA -0.450 61.837 62.300 -0.022 0.000 0.940 187 V CB 1.675 33.471 31.823 -0.045 0.000 1.021 187 V HN 0.232 nan 8.190 nan 0.000 0.426 188 A N 2.859 125.696 122.820 0.028 0.000 2.356 188 A HA 0.987 5.308 4.320 0.003 0.000 0.310 188 A C -0.262 177.366 177.584 0.073 0.000 1.075 188 A CA -0.219 51.869 52.037 0.085 0.000 0.746 188 A CB 1.823 20.934 19.000 0.185 0.000 1.221 188 A HN 1.295 nan 8.150 nan 0.000 0.443 189 S N 0.632 116.372 115.700 0.066 0.000 2.627 189 S HA 0.950 5.422 4.470 0.003 0.000 0.283 189 S C -0.733 173.939 174.600 0.120 0.000 1.127 189 S CA -0.631 57.570 58.200 0.002 0.000 0.863 189 S CB 1.550 64.684 63.200 -0.111 0.000 1.121 189 S HN 1.829 nan 8.310 nan 0.000 0.479 190 F N -1.295 118.689 119.950 0.056 0.000 2.668 190 F HA 0.879 5.408 4.527 0.003 0.000 0.309 190 F C -2.074 173.678 175.800 -0.081 0.000 1.117 190 F CA -0.984 56.967 58.000 -0.083 0.000 0.951 190 F CB 0.845 39.871 39.000 0.044 0.000 1.323 190 F HN 0.580 nan 8.300 nan 0.000 0.451 191 D N 1.024 121.469 120.400 0.075 0.000 2.857 191 D HA 0.720 5.361 4.640 0.003 0.000 0.227 191 D C -1.440 174.903 176.300 0.070 0.000 1.192 191 D CA -0.489 53.549 54.000 0.064 0.000 0.857 191 D CB 2.250 43.011 40.800 -0.065 0.000 1.645 191 D HN 0.960 nan 8.370 nan 0.000 0.482 192 A N 1.290 124.197 122.820 0.144 0.000 2.422 192 A HA 0.803 5.124 4.320 0.003 0.000 0.302 192 A C -0.837 176.873 177.584 0.210 0.000 1.041 192 A CA -0.572 51.566 52.037 0.168 0.000 0.708 192 A CB 1.639 20.545 19.000 -0.157 0.000 1.257 192 A HN 0.389 nan 8.150 nan 0.000 0.414 193 T N 2.111 116.857 114.554 0.321 0.000 2.886 193 T HA 0.742 5.094 4.350 0.003 0.000 0.292 193 T C -1.059 173.939 174.700 0.497 0.000 1.012 193 T CA -0.168 62.093 62.100 0.269 0.000 0.982 193 T CB 0.843 69.849 68.868 0.229 0.000 1.018 193 T HN 1.075 nan 8.240 nan 0.000 0.451 194 F N -0.426 119.623 119.950 0.165 0.000 2.608 194 F HA 0.725 5.253 4.527 0.003 0.000 0.309 194 F C -0.287 175.615 175.800 0.171 0.000 1.103 194 F CA -1.159 56.987 58.000 0.245 0.000 0.954 194 F CB 0.881 40.026 39.000 0.242 0.000 1.267 194 F HN 0.514 nan 8.300 nan 0.000 0.444 195 T N 1.416 116.124 114.554 0.256 0.000 2.795 195 T HA 0.762 5.114 4.350 0.003 0.000 0.282 195 T C -0.750 174.114 174.700 0.274 0.000 0.980 195 T CA -0.423 61.718 62.100 0.069 0.000 1.012 195 T CB 0.969 69.864 68.868 0.044 0.000 0.936 195 T HN 0.814 nan 8.240 nan 0.000 0.457 196 F N 1.534 121.553 119.950 0.114 0.000 2.654 196 F HA 0.904 5.432 4.527 0.003 0.000 0.334 196 F C -1.431 174.466 175.800 0.162 0.000 1.078 196 F CA -2.037 56.080 58.000 0.194 0.000 0.986 196 F CB 1.403 40.564 39.000 0.269 0.000 1.362 196 F HN 0.595 nan 8.300 nan 0.000 0.498 197 L N 2.488 123.954 121.223 0.404 0.000 2.620 197 L HA 0.555 4.897 4.340 0.003 0.000 0.261 197 L C -1.873 175.186 176.870 0.315 0.000 0.978 197 L CA -0.517 54.491 54.840 0.280 0.000 0.897 197 L CB 1.210 43.372 42.059 0.172 0.000 1.207 197 L HN 0.692 nan 8.230 nan 0.000 0.425 198 I N 4.648 125.440 120.570 0.369 0.000 2.330 198 I HA 0.475 4.647 4.170 0.003 0.000 0.289 198 I C -0.250 175.978 176.117 0.185 0.000 1.001 198 I CA -0.362 61.108 61.300 0.283 0.000 1.193 198 I CB 1.341 39.547 38.000 0.344 0.000 1.345 198 I HN 0.554 nan 8.210 nan 0.000 0.461 199 K N 4.455 124.933 120.400 0.130 0.000 2.501 199 K HA 0.684 5.006 4.320 0.003 0.000 0.252 199 K C -1.386 175.254 176.600 0.067 0.000 0.934 199 K CA -0.397 55.943 56.287 0.088 0.000 0.797 199 K CB 2.162 34.711 32.500 0.081 0.000 1.270 199 K HN 0.554 nan 8.250 nan 0.000 0.431 200 S N 0.948 116.679 115.700 0.051 0.000 2.596 200 S HA 0.305 4.777 4.470 0.003 0.000 0.270 200 S C 0.368 174.987 174.600 0.033 0.000 1.155 200 S CA -0.505 57.721 58.200 0.043 0.000 0.827 200 S CB 1.743 64.972 63.200 0.047 0.000 1.130 200 S HN 0.622 nan 8.310 nan 0.000 0.467 201 T N 1.752 116.324 114.554 0.030 0.000 2.851 201 T HA 0.051 4.402 4.350 0.003 0.000 0.262 201 T C -0.117 174.600 174.700 0.027 0.000 1.043 201 T CA 0.999 63.114 62.100 0.025 0.000 1.140 201 T CB -0.354 68.527 68.868 0.022 0.000 0.872 201 T HN 0.670 nan 8.240 nan 0.000 0.446 202 D N 1.856 122.278 120.400 0.038 0.000 2.302 202 D HA 0.200 4.842 4.640 0.003 0.000 0.248 202 D C 1.149 177.468 176.300 0.032 0.000 1.094 202 D CA -0.021 54.006 54.000 0.045 0.000 0.897 202 D CB 1.574 42.424 40.800 0.084 0.000 1.200 202 D HN 0.261 nan 8.370 nan 0.000 0.429 203 S N 1.096 116.807 115.700 0.017 0.000 2.368 203 S HA -0.179 4.293 4.470 0.003 0.000 0.224 203 S C 0.742 175.335 174.600 -0.012 0.000 1.029 203 S CA 0.506 58.706 58.200 0.000 0.000 0.988 203 S CB -0.120 63.077 63.200 -0.006 0.000 0.838 203 S HN 0.497 nan 8.310 nan 0.000 0.462 204 D N 2.013 122.391 120.400 -0.036 0.000 2.348 204 D HA 0.438 5.079 4.640 0.003 0.000 0.253 204 D C -0.088 176.150 176.300 -0.102 0.000 1.161 204 D CA -0.317 53.609 54.000 -0.124 0.000 0.876 204 D CB 0.405 41.016 40.800 -0.315 0.000 1.160 204 D HN 0.580 nan 8.370 nan 0.000 0.459 205 I N -0.275 120.253 120.570 -0.070 0.000 3.042 205 I HA 0.929 5.101 4.170 0.003 0.000 0.310 205 I C -1.204 174.899 176.117 -0.024 0.000 1.117 205 I CA -1.131 60.167 61.300 -0.002 0.000 1.003 205 I CB 2.209 40.236 38.000 0.045 0.000 1.228 205 I HN 0.380 nan 8.210 nan 0.000 0.443 206 A N 2.614 125.446 122.820 0.019 0.000 2.610 206 A HA 0.600 4.921 4.320 0.003 0.000 0.291 206 A C -1.177 176.441 177.584 0.058 0.000 1.086 206 A CA -0.378 51.681 52.037 0.037 0.000 0.677 206 A CB 1.738 20.690 19.000 -0.080 0.000 1.278 206 A HN 0.840 nan 8.150 nan 0.000 0.414 207 D N -0.857 119.583 120.400 0.067 0.000 2.469 207 D HA 0.452 5.093 4.640 0.003 0.000 0.240 207 D C 0.692 177.050 176.300 0.096 0.000 1.087 207 D CA 1.454 55.514 54.000 0.101 0.000 0.876 207 D CB 1.055 41.904 40.800 0.082 0.000 1.160 207 D HN 1.274 nan 8.370 nan 0.000 0.497 208 G N -0.232 108.608 108.800 0.066 0.000 2.369 208 G HA2 0.195 4.157 3.960 0.003 0.000 0.295 208 G HA3 0.195 4.157 3.960 0.003 0.000 0.295 208 G C -1.734 173.163 174.900 -0.006 0.000 1.298 208 G CA -0.969 44.161 45.100 0.050 0.000 0.940 208 G HN 0.017 nan 8.290 nan 0.000 0.536 209 I N 0.182 120.722 120.570 -0.049 0.000 2.785 209 I HA 0.788 4.960 4.170 0.003 0.000 0.302 209 I C 0.316 176.373 176.117 -0.100 0.000 1.069 209 I CA -0.979 60.259 61.300 -0.103 0.000 1.045 209 I CB 2.196 40.108 38.000 -0.147 0.000 1.236 209 I HN 1.156 nan 8.210 nan 0.000 0.429 210 A N 3.819 126.569 122.820 -0.118 0.000 2.549 210 A HA 0.701 5.023 4.320 0.003 0.000 0.297 210 A C -1.636 175.913 177.584 -0.059 0.000 1.061 210 A CA -0.423 51.591 52.037 -0.039 0.000 0.690 210 A CB 1.478 20.479 19.000 0.002 0.000 1.287 210 A HN 0.598 nan 8.150 nan 0.000 0.402 211 F N 2.621 122.501 119.950 -0.117 0.000 2.404 211 F HA 0.753 5.281 4.527 0.003 0.000 0.339 211 F C -0.752 175.076 175.800 0.047 0.000 1.105 211 F CA -0.765 57.147 58.000 -0.147 0.000 1.087 211 F CB 0.778 39.758 39.000 -0.033 0.000 1.143 211 F HN 0.587 nan 8.300 nan 0.000 0.491 212 F N 5.083 124.509 119.950 -0.874 0.000 2.599 212 F HA 0.782 5.311 4.527 0.003 0.000 0.311 212 F C -1.918 173.424 175.800 -0.763 0.000 1.076 212 F CA -1.750 55.889 58.000 -0.600 0.000 0.937 212 F CB 1.024 39.797 39.000 -0.379 0.000 1.282 212 F HN 0.260 nan 8.300 nan 0.000 0.460 213 I N 2.533 122.923 120.570 -0.299 0.000 2.406 213 I HA 0.821 4.992 4.170 0.003 0.000 0.290 213 I C -0.336 175.776 176.117 -0.008 0.000 0.999 213 I CA -0.871 60.279 61.300 -0.251 0.000 1.124 213 I CB 1.596 39.508 38.000 -0.147 0.000 1.289 213 I HN 1.024 nan 8.210 nan 0.000 0.441 214 A N 5.273 128.095 122.820 0.004 0.000 2.583 214 A HA 0.546 4.868 4.320 0.003 0.000 0.289 214 A C -0.805 176.802 177.584 0.039 0.000 1.151 214 A CA -0.854 51.222 52.037 0.066 0.000 0.695 214 A CB 1.233 20.317 19.000 0.139 0.000 1.290 214 A HN 0.666 nan 8.150 nan 0.000 0.419 215 N N 0.600 119.323 118.700 0.039 0.000 2.374 215 N HA -0.000 4.741 4.740 0.003 0.000 0.241 215 N C 1.604 177.120 175.510 0.009 0.000 1.262 215 N CA 1.049 54.119 53.050 0.033 0.000 0.880 215 N CB 0.903 39.404 38.487 0.023 0.000 1.105 215 N HN 0.851 nan 8.380 nan 0.000 0.438 216 T N -1.695 112.861 114.554 0.003 0.000 2.759 216 T HA -0.204 4.148 4.350 0.003 0.000 0.269 216 T C 1.097 175.754 174.700 -0.072 0.000 1.042 216 T CA 1.455 63.533 62.100 -0.036 0.000 1.140 216 T CB -0.125 68.712 68.868 -0.051 0.000 0.864 216 T HN 0.673 nan 8.240 nan 0.000 0.455 217 D N 1.650 122.010 120.400 -0.066 0.000 2.349 217 D HA 0.015 4.657 4.640 0.003 0.000 0.224 217 D C 1.002 177.260 176.300 -0.070 0.000 1.029 217 D CA 0.242 54.194 54.000 -0.079 0.000 0.879 217 D CB -0.506 40.250 40.800 -0.074 0.000 0.906 217 D HN 0.507 nan 8.370 nan 0.000 0.528 218 S N 0.404 116.073 115.700 -0.052 0.000 2.558 218 S HA 0.192 4.663 4.470 0.003 0.000 0.293 218 S C 0.304 174.860 174.600 -0.073 0.000 1.292 218 S CA -0.141 58.023 58.200 -0.059 0.000 1.063 218 S CB 0.362 63.543 63.200 -0.032 0.000 0.831 218 S HN 0.414 nan 8.310 nan 0.000 0.499 219 S N 4.346 119.981 115.700 -0.110 0.000 2.811 219 S HA 0.603 5.074 4.470 0.003 0.000 0.311 219 S C -0.239 174.256 174.600 -0.176 0.000 1.152 219 S CA -1.151 56.974 58.200 -0.124 0.000 0.864 219 S CB 0.350 63.479 63.200 -0.118 0.000 1.226 219 S HN 0.743 nan 8.310 nan 0.000 0.541 220 I N 3.189 123.655 120.570 -0.173 0.000 2.581 220 I HA 0.196 4.368 4.170 0.003 0.000 0.285 220 I C -1.869 174.128 176.117 -0.201 0.000 1.129 220 I CA -1.302 59.880 61.300 -0.196 0.000 1.397 220 I CB -0.049 37.860 38.000 -0.151 0.000 1.399 220 I HN 0.480 nan 8.210 nan 0.000 0.537 221 P HA 0.094 nan 4.420 nan 0.000 0.274 221 P C -0.538 176.692 177.300 -0.117 0.000 1.237 221 P CA -0.247 62.739 63.100 -0.190 0.000 0.793 221 P CB 0.447 32.066 31.700 -0.135 0.000 0.977 222 H N 0.547 119.591 119.070 -0.043 0.000 3.001 222 H HA 0.136 4.694 4.556 0.003 0.000 0.334 222 H C 1.649 176.962 175.328 -0.026 0.000 1.034 222 H CA 1.610 57.638 56.048 -0.033 0.000 1.420 222 H CB -0.374 29.374 29.762 -0.024 0.000 1.405 222 H HN 0.838 nan 8.280 nan 0.000 0.593 223 G N 2.832 111.699 108.800 0.113 0.000 2.273 223 G HA2 -0.317 3.645 3.960 0.003 0.000 0.280 223 G HA3 -0.317 3.645 3.960 0.003 0.000 0.280 223 G C 0.734 175.656 174.900 0.036 0.000 1.047 223 G CA 0.758 45.890 45.100 0.053 0.000 0.869 223 G HN 0.729 nan 8.290 nan 0.000 0.502 224 S N -0.980 114.729 115.700 0.014 0.000 2.575 224 S HA 0.573 5.045 4.470 0.003 0.000 0.237 224 S C 1.303 175.894 174.600 -0.015 0.000 0.975 224 S CA 0.523 58.722 58.200 -0.002 0.000 0.960 224 S CB 0.798 63.968 63.200 -0.050 0.000 0.822 224 S HN 1.481 nan 8.310 nan 0.000 0.472 225 G N 0.493 109.289 108.800 -0.007 0.000 2.667 225 G HA2 0.463 4.425 3.960 0.003 0.000 0.250 225 G HA3 0.463 4.425 3.960 0.003 0.000 0.250 225 G C 0.990 175.893 174.900 0.006 0.000 1.212 225 G CA -0.009 45.084 45.100 -0.011 0.000 0.874 225 G HN 1.098 nan 8.290 nan 0.000 0.561 226 G N 1.363 110.166 108.800 0.004 0.000 2.665 226 G HA2 -0.420 3.542 3.960 0.003 0.000 0.326 226 G HA3 -0.420 3.542 3.960 0.003 0.000 0.326 226 G C 1.500 176.429 174.900 0.050 0.000 1.231 226 G CA 1.737 46.853 45.100 0.026 0.000 0.992 226 G HN 1.406 nan 8.290 nan 0.000 0.549 227 R N 0.952 121.498 120.500 0.077 0.000 2.341 227 R HA 0.308 4.650 4.340 0.003 0.000 0.213 227 R C 2.298 178.650 176.300 0.087 0.000 1.082 227 R CA 1.675 57.836 56.100 0.101 0.000 1.017 227 R CB -0.359 30.014 30.300 0.121 0.000 0.860 227 R HN 0.476 nan 8.270 nan 0.000 0.473 228 L N 0.632 121.898 121.223 0.072 0.000 2.567 228 L HA 0.241 4.582 4.340 0.003 0.000 0.225 228 L C 0.487 177.391 176.870 0.056 0.000 1.119 228 L CA -0.028 54.872 54.840 0.100 0.000 0.871 228 L CB -0.108 42.010 42.059 0.099 0.000 1.036 228 L HN 0.208 nan 8.230 nan 0.000 0.459 229 L N 0.482 121.709 121.223 0.007 0.000 4.367 229 L HA -0.299 4.042 4.340 0.003 0.000 0.424 229 L C 1.115 177.894 176.870 -0.153 0.000 1.152 229 L CA 0.448 55.256 54.840 -0.053 0.000 0.974 229 L CB -2.295 39.743 42.059 -0.034 0.000 2.012 229 L HN 0.538 nan 8.230 nan 0.000 0.922 230 G N -1.039 107.667 108.800 -0.158 0.000 2.160 230 G HA2 -0.316 3.646 3.960 0.003 0.000 0.251 230 G HA3 -0.316 3.646 3.960 0.003 0.000 0.251 230 G C 0.547 175.196 174.900 -0.419 0.000 1.008 230 G CA 0.497 45.453 45.100 -0.241 0.000 0.724 230 G HN 0.434 nan 8.290 nan 0.000 0.514 231 L N -2.367 118.573 121.223 -0.472 0.000 2.577 231 L HA 0.504 4.846 4.340 0.003 0.000 0.225 231 L C 0.543 176.833 176.870 -0.966 0.000 1.053 231 L CA 0.194 54.507 54.840 -0.878 0.000 0.866 231 L CB 0.235 41.623 42.059 -1.119 0.000 1.132 231 L HN 0.126 nan 8.230 nan 0.000 0.486 232 F N -0.313 119.556 119.950 -0.135 0.000 2.551 232 F HA 0.420 4.949 4.527 0.003 0.000 0.316 232 F C -1.693 174.068 175.800 -0.065 0.000 1.089 232 F CA -2.280 55.667 58.000 -0.088 0.000 0.915 232 F CB 0.868 39.830 39.000 -0.062 0.000 1.186 232 F HN -0.343 nan 8.300 nan 0.000 0.456 233 P HA -0.126 nan 4.420 nan 0.000 0.211 233 P C -0.154 177.196 177.300 0.084 0.000 1.179 233 P CA 1.547 64.695 63.100 0.080 0.000 0.910 233 P CB -0.018 31.722 31.700 0.067 0.000 0.785 234 D N -1.068 119.380 120.400 0.080 0.000 2.564 234 D HA 0.433 5.075 4.640 0.003 0.000 0.273 234 D C 0.167 176.482 176.300 0.024 0.000 1.192 234 D CA -0.905 53.120 54.000 0.043 0.000 1.080 234 D CB -0.161 40.651 40.800 0.020 0.000 1.160 234 D HN 0.073 nan 8.370 nan 0.000 0.607 235 A N -0.467 122.345 122.820 -0.013 0.000 2.630 235 A HA 0.265 4.587 4.320 0.003 0.000 0.290 235 A C -0.036 177.493 177.584 -0.092 0.000 1.267 235 A CA -0.543 51.461 52.037 -0.055 0.000 0.950 235 A CB -1.121 17.862 19.000 -0.027 0.000 1.144 235 A HN 0.386 nan 8.150 nan 0.000 0.527 236 N N 0.000 118.646 118.700 -0.090 0.000 1.763 236 N HA 0.000 4.742 4.740 0.003 0.000 0.220 236 N CA 0.000 52.996 53.050 -0.089 0.000 0.885 236 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667