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 2p2l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGXP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 Q N 3.705 123.526 119.800 0.036 0.000 2.296 2 Q HA 0.769 5.109 4.340 -0.000 0.000 0.257 2 Q C -0.782 175.247 176.000 0.049 0.000 0.942 2 Q CA -0.255 55.571 55.803 0.038 0.000 0.939 2 Q CB 1.671 30.431 28.738 0.036 0.000 1.198 2 Q HN 0.796 nan 8.270 nan 0.000 0.429 3 A N 5.395 128.246 122.820 0.051 0.000 2.401 3 A HA 0.493 4.813 4.320 -0.000 0.000 0.259 3 A C -0.542 177.084 177.584 0.070 0.000 1.103 3 A CA -0.297 51.780 52.037 0.066 0.000 0.789 3 A CB 0.255 19.296 19.000 0.069 0.000 1.035 3 A HN 0.841 nan 8.150 nan 0.000 0.491 4 I N 1.798 122.423 120.570 0.090 0.000 2.498 4 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 4 I C -0.025 176.168 176.117 0.126 0.000 1.032 4 I CA -0.511 60.843 61.300 0.090 0.000 1.073 4 I CB 2.183 40.238 38.000 0.091 0.000 1.251 4 I HN 0.718 nan 8.210 nan 0.000 0.426 5 K N 6.015 126.467 120.400 0.086 0.000 2.281 5 K HA 0.462 4.782 4.320 -0.000 0.000 0.272 5 K C -1.254 175.370 176.600 0.039 0.000 1.048 5 K CA -0.354 55.977 56.287 0.074 0.000 0.898 5 K CB 1.287 33.728 32.500 -0.098 0.000 1.128 5 K HN 0.715 nan 8.250 nan 0.000 0.460 6 C N 5.389 124.781 119.300 0.154 0.000 2.319 6 C HA 0.627 5.087 4.460 -0.000 0.000 0.323 6 C C -0.793 174.311 174.990 0.189 0.000 1.277 6 C CA -0.426 58.681 59.018 0.148 0.000 1.517 6 C CB 0.193 28.060 27.740 0.211 0.000 2.206 6 C HN 0.633 nan 8.230 nan 0.000 0.486 7 V N 6.790 126.759 119.914 0.092 0.000 2.513 7 V HA 0.506 4.626 4.120 -0.000 0.000 0.299 7 V C -0.224 175.930 176.094 0.100 0.000 1.035 7 V CA -0.478 61.888 62.300 0.111 0.000 0.889 7 V CB 1.798 33.619 31.823 -0.004 0.000 0.988 7 V HN 0.704 nan 8.190 nan 0.000 0.440 8 V N 5.745 125.733 119.914 0.122 0.000 2.347 8 V HA 0.590 4.709 4.120 -0.000 0.000 0.280 8 V C -0.034 176.044 176.094 -0.026 0.000 1.021 8 V CA -0.397 61.936 62.300 0.055 0.000 0.847 8 V CB 1.434 33.319 31.823 0.102 0.000 0.990 8 V HN 0.757 nan 8.190 nan 0.000 0.444 9 V N 2.097 121.938 119.914 -0.121 0.000 3.074 9 V HA 1.166 5.286 4.120 -0.000 0.000 0.314 9 V C 0.068 175.784 176.094 -0.631 0.000 1.117 9 V CA -0.096 62.005 62.300 -0.331 0.000 1.014 9 V CB 1.655 33.347 31.823 -0.218 0.000 1.057 9 V HN 1.396 nan 8.190 nan 0.000 0.438 10 G N 0.743 108.752 108.800 -1.319 0.000 2.353 10 G HA2 0.299 4.259 3.960 -0.000 0.000 0.308 10 G HA3 0.299 4.259 3.960 -0.000 0.000 0.308 10 G C -1.665 172.737 174.900 -0.829 0.000 1.418 10 G CA -0.660 43.593 45.100 -1.411 0.000 0.966 10 G HN 0.932 nan 8.290 nan 0.000 0.638 11 D N 0.023 120.339 120.400 -0.140 0.000 2.478 11 D HA 0.430 5.070 4.640 -0.000 0.000 0.234 11 D C 1.383 177.743 176.300 0.100 0.000 1.154 11 D CA 1.352 55.502 54.000 0.250 0.000 0.874 11 D CB 0.597 41.592 40.800 0.326 0.000 1.198 11 D HN 0.830 nan 8.370 nan 0.000 0.455 12 G N 0.287 109.176 108.800 0.149 0.000 2.321 12 G HA2 0.315 4.275 3.960 -0.000 0.000 0.237 12 G HA3 0.315 4.275 3.960 -0.000 0.000 0.237 12 G C 0.805 175.755 174.900 0.083 0.000 1.282 12 G CA 0.231 45.391 45.100 0.100 0.000 0.886 12 G HN 0.972 nan 8.290 nan 0.000 0.528 13 A N 0.286 123.140 122.820 0.056 0.000 3.201 13 A HA -0.216 4.104 4.320 -0.000 0.000 0.260 13 A C 1.916 179.529 177.584 0.048 0.000 1.222 13 A CA 2.006 54.072 52.037 0.049 0.000 1.124 13 A CB -2.229 16.803 19.000 0.054 0.000 1.155 13 A HN 2.267 nan 8.150 nan 0.000 0.924 14 V N -3.418 116.521 119.914 0.042 0.000 2.871 14 V HA 0.473 4.593 4.120 -0.000 0.000 0.256 14 V C 1.903 178.002 176.094 0.009 0.000 1.082 14 V CA 1.758 64.077 62.300 0.033 0.000 1.105 14 V CB -0.219 31.624 31.823 0.033 0.000 0.713 14 V HN 2.534 nan 8.190 nan 0.000 0.473 15 G N 0.018 108.824 108.800 0.010 0.000 2.145 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.145 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.145 15 G C 0.496 175.397 174.900 0.002 0.000 1.017 15 G CA 0.258 45.368 45.100 0.018 0.000 0.682 15 G HN 0.477 nan 8.290 nan 0.000 0.504 16 K N -0.306 120.088 120.400 -0.011 0.000 2.026 16 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 16 K C 2.546 179.154 176.600 0.013 0.000 1.048 16 K CA 1.894 58.180 56.287 -0.002 0.000 0.929 16 K CB -0.270 32.220 32.500 -0.016 0.000 0.713 16 K HN 0.294 nan 8.250 nan 0.000 0.439 17 T N 0.920 115.469 114.554 -0.008 0.000 2.777 17 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 17 T C 2.156 176.760 174.700 -0.160 0.000 1.040 17 T CA 1.138 63.207 62.100 -0.050 0.000 1.141 17 T CB -0.368 68.478 68.868 -0.036 0.000 0.868 17 T HN 0.294 nan 8.240 nan 0.000 0.444 18 C N 1.138 120.360 119.300 -0.130 0.000 2.425 18 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 18 C C 2.615 177.576 174.990 -0.048 0.000 1.280 18 C CA 0.208 59.133 59.018 -0.155 0.000 1.744 18 C CB -1.373 26.327 27.740 -0.067 0.000 1.989 18 C HN 0.502 nan 8.230 nan 0.000 0.491 19 L N 0.727 121.964 121.223 0.023 0.000 2.012 19 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 19 L C 2.266 179.216 176.870 0.133 0.000 1.073 19 L CA 1.977 56.882 54.840 0.107 0.000 0.748 19 L CB -0.801 41.323 42.059 0.109 0.000 0.891 19 L HN 0.307 nan 8.230 nan 0.000 0.431 20 L N -1.198 120.053 121.223 0.046 0.000 2.072 20 L HA -0.184 4.155 4.340 -0.000 0.000 0.205 20 L C 2.522 179.210 176.870 -0.303 0.000 1.079 20 L CA 1.283 56.111 54.840 -0.021 0.000 0.752 20 L CB -0.374 41.731 42.059 0.077 0.000 0.906 20 L HN 0.284 nan 8.230 nan 0.000 0.436 21 I N -0.971 119.251 120.570 -0.580 0.000 2.202 21 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 21 I C 2.612 178.526 176.117 -0.339 0.000 1.091 21 I CA 1.134 61.983 61.300 -0.752 0.000 1.368 21 I CB -0.251 37.281 38.000 -0.780 0.000 1.058 21 I HN 0.158 nan 8.210 nan 0.000 0.410 22 S N -0.044 115.559 115.700 -0.161 0.000 2.368 22 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 22 S C 1.967 176.570 174.600 0.004 0.000 1.030 22 S CA 1.375 59.563 58.200 -0.020 0.000 0.999 22 S CB -0.439 62.828 63.200 0.111 0.000 0.844 22 S HN 0.440 nan 8.310 nan 0.000 0.459 23 Y N 2.749 122.988 120.300 -0.101 0.000 2.200 23 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 23 Y C 2.743 178.530 175.900 -0.188 0.000 1.137 23 Y CA 1.830 59.854 58.100 -0.127 0.000 1.163 23 Y CB -0.909 37.410 38.460 -0.235 0.000 0.988 23 Y HN 0.377 nan 8.280 nan 0.000 0.518 24 T N -3.924 110.422 114.554 -0.347 0.000 3.067 24 T HA -0.043 4.307 4.350 -0.000 0.000 0.261 24 T C 1.410 175.939 174.700 -0.285 0.000 1.110 24 T CA 1.240 63.104 62.100 -0.392 0.000 1.113 24 T CB -0.675 68.054 68.868 -0.232 0.000 0.917 24 T HN 0.472 nan 8.240 nan 0.000 0.499 25 T N -1.768 112.648 114.554 -0.229 0.000 3.058 25 T HA 0.246 4.596 4.350 -0.000 0.000 0.278 25 T C 0.770 175.400 174.700 -0.116 0.000 0.974 25 T CA -0.098 61.910 62.100 -0.154 0.000 0.893 25 T CB -0.258 68.530 68.868 -0.133 0.000 1.138 25 T HN 0.270 nan 8.240 nan 0.000 0.529 26 N N 1.184 119.814 118.700 -0.118 0.000 2.753 26 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 26 N C -0.068 175.431 175.510 -0.019 0.000 1.097 26 N CA 1.089 54.103 53.050 -0.060 0.000 0.786 26 N CB -1.443 37.007 38.487 -0.062 0.000 1.137 26 N HN 0.929 nan 8.380 nan 0.000 0.566 27 A N -0.131 122.677 122.820 -0.021 0.000 2.449 27 A HA 0.646 4.966 4.320 -0.000 0.000 0.302 27 A C -0.649 176.959 177.584 0.040 0.000 1.048 27 A CA -0.611 51.437 52.037 0.019 0.000 0.708 27 A CB 1.090 20.087 19.000 -0.005 0.000 1.274 27 A HN 0.115 nan 8.150 nan 0.000 0.410 28 F N 3.117 123.031 119.950 -0.060 0.000 2.443 28 F HA 0.540 5.067 4.527 -0.000 0.000 0.353 28 F C -1.731 174.032 175.800 -0.062 0.000 1.101 28 F CA -1.488 56.474 58.000 -0.063 0.000 1.226 28 F CB 0.511 39.483 39.000 -0.046 0.000 1.140 28 F HN 0.409 nan 8.300 nan 0.000 0.557 29 P HA 0.192 nan 4.420 nan 0.000 0.270 29 P C 0.073 177.170 177.300 -0.338 0.000 1.227 29 P CA -0.147 62.653 63.100 -0.500 0.000 0.788 29 P CB 0.355 31.704 31.700 -0.585 0.000 0.926 30 G N 0.465 109.179 108.800 -0.144 0.000 2.514 30 G HA2 0.028 3.988 3.960 -0.000 0.000 0.245 30 G HA3 0.028 3.988 3.960 -0.000 0.000 0.245 30 G C 0.799 175.663 174.900 -0.060 0.000 1.488 30 G CA 0.017 45.094 45.100 -0.039 0.000 1.063 30 G HN 0.650 nan 8.290 nan 0.000 0.557 31 E N -1.615 118.567 120.200 -0.030 0.000 2.152 31 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 31 E C -0.261 176.173 176.600 -0.276 0.000 0.983 31 E CA 0.639 56.958 56.400 -0.136 0.000 0.818 31 E CB -0.158 29.453 29.700 -0.148 0.000 0.758 31 E HN 0.358 nan 8.360 nan 0.000 0.467 32 Y N 0.998 121.276 120.300 -0.037 0.000 2.367 32 Y HA 0.414 4.965 4.550 0.001 0.000 0.342 32 Y C -0.132 175.730 175.900 -0.063 0.000 0.979 32 Y CA -0.599 57.480 58.100 -0.036 0.000 1.161 32 Y CB 0.912 39.361 38.460 -0.018 0.000 1.155 32 Y HN -0.031 nan 8.280 nan 0.000 0.503 33 I N 5.863 126.461 120.570 0.047 0.000 2.545 33 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 33 I C -2.237 173.905 176.117 0.041 0.000 1.040 33 I CA -2.371 58.915 61.300 -0.023 0.000 1.068 33 I CB 1.838 39.777 38.000 -0.102 0.000 1.251 33 I HN 0.405 nan 8.210 nan 0.000 0.424 34 P HA 0.075 nan 4.420 nan 0.000 0.266 34 P C 0.904 178.249 177.300 0.074 0.000 1.195 34 P CA -0.207 62.947 63.100 0.089 0.000 0.768 34 P CB 0.533 32.324 31.700 0.152 0.000 0.838 35 T N -0.990 113.613 114.554 0.081 0.000 2.777 35 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 35 T C 0.644 175.396 174.700 0.087 0.000 1.040 35 T CA 0.753 62.897 62.100 0.073 0.000 1.141 35 T CB -0.233 68.679 68.868 0.072 0.000 0.868 35 T HN 0.195 nan 8.240 nan 0.000 0.444 36 V N 1.507 121.487 119.914 0.110 0.000 2.488 36 V HA 0.407 4.527 4.120 -0.000 0.000 0.293 36 V C -0.714 175.495 176.094 0.191 0.000 1.027 36 V CA -1.523 60.857 62.300 0.135 0.000 0.862 36 V CB 1.347 33.235 31.823 0.109 0.000 1.008 36 V HN 0.510 nan 8.190 nan 0.000 0.428 37 F N 3.448 123.418 119.950 0.034 0.000 2.563 37 F HA 0.199 4.725 4.527 -0.001 0.000 0.363 37 F C 0.945 176.789 175.800 0.074 0.000 1.123 37 F CA -0.000 58.024 58.000 0.042 0.000 1.307 37 F CB 0.633 39.632 39.000 -0.001 0.000 1.115 37 F HN 0.530 nan 8.300 nan 0.000 0.592 38 D N 3.719 123.969 120.400 -0.250 0.000 2.368 38 D HA 0.010 4.650 4.640 -0.000 0.000 0.240 38 D C -0.369 175.749 176.300 -0.304 0.000 1.169 38 D CA 0.055 53.895 54.000 -0.268 0.000 0.906 38 D CB 0.358 40.970 40.800 -0.313 0.000 1.187 38 D HN 0.391 nan 8.370 nan 0.000 0.435 39 N N 0.849 119.311 118.700 -0.398 0.000 2.447 39 N HA 0.063 4.803 4.740 -0.000 0.000 0.263 39 N C -0.783 174.471 175.510 -0.428 0.000 1.226 39 N CA 0.495 53.238 53.050 -0.511 0.000 0.906 39 N CB 0.021 37.984 38.487 -0.873 0.000 1.060 39 N HN 0.308 nan 8.380 nan 0.000 0.468 40 Y N -0.637 119.456 120.300 -0.346 0.000 2.570 40 Y HA 0.496 5.046 4.550 -0.001 0.000 0.345 40 Y C 0.472 176.300 175.900 -0.120 0.000 1.014 40 Y CA -0.853 57.112 58.100 -0.225 0.000 1.063 40 Y CB 1.877 40.233 38.460 -0.173 0.000 1.272 40 Y HN 0.502 nan 8.280 nan 0.000 0.477 41 S N 0.991 116.726 115.700 0.059 0.000 2.627 41 S HA 0.958 5.428 4.470 -0.000 0.000 0.283 41 S C -1.418 173.225 174.600 0.071 0.000 1.127 41 S CA -0.764 57.480 58.200 0.074 0.000 0.863 41 S CB 1.967 65.198 63.200 0.051 0.000 1.121 41 S HN 0.970 nan 8.310 nan 0.000 0.479 42 A N 1.626 124.490 122.820 0.074 0.000 2.414 42 A HA 0.763 5.083 4.320 -0.000 0.000 0.306 42 A C -1.053 176.565 177.584 0.056 0.000 1.054 42 A CA -0.936 51.133 52.037 0.053 0.000 0.724 42 A CB 1.003 20.029 19.000 0.044 0.000 1.267 42 A HN 0.748 nan 8.150 nan 0.000 0.418 43 N N 0.682 119.406 118.700 0.040 0.000 2.422 43 N HA 0.503 5.243 4.740 -0.000 0.000 0.264 43 N C -0.936 174.599 175.510 0.041 0.000 1.063 43 N CA 0.079 53.153 53.050 0.040 0.000 0.959 43 N CB 1.550 40.054 38.487 0.028 0.000 1.087 43 N HN 0.354 nan 8.380 nan 0.000 0.483 44 V N 2.950 122.895 119.914 0.051 0.000 2.925 44 V HA 0.407 4.527 4.120 -0.000 0.000 0.311 44 V C -0.427 175.697 176.094 0.050 0.000 1.104 44 V CA -0.807 61.526 62.300 0.055 0.000 0.954 44 V CB 2.418 34.289 31.823 0.080 0.000 1.022 44 V HN 0.502 nan 8.190 nan 0.000 0.427 45 M N 3.981 123.607 119.600 0.044 0.000 2.180 45 M HA 0.576 5.056 4.480 -0.000 0.000 0.350 45 M C -0.888 175.439 176.300 0.044 0.000 1.125 45 M CA -0.465 54.858 55.300 0.039 0.000 1.031 45 M CB 1.282 33.901 32.600 0.031 0.000 1.623 45 M HN 0.345 nan 8.290 nan 0.000 0.451 46 V N 4.081 124.021 119.914 0.043 0.000 2.525 46 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 46 V C 0.066 176.180 176.094 0.034 0.000 1.034 46 V CA -0.689 61.636 62.300 0.043 0.000 0.863 46 V CB 1.703 33.556 31.823 0.050 0.000 0.999 46 V HN 0.943 nan 8.190 nan 0.000 0.423 47 D N 2.930 123.348 120.400 0.030 0.000 3.452 47 D HA -0.206 4.434 4.640 -0.000 0.000 0.164 47 D C 0.933 177.247 176.300 0.023 0.000 1.074 47 D CA 1.871 55.886 54.000 0.025 0.000 1.069 47 D CB -0.883 39.931 40.800 0.023 0.000 0.527 47 D HN 0.916 nan 8.370 nan 0.000 0.558 51 V N 1.735 121.677 119.914 0.046 0.000 2.789 51 V HA 0.575 4.695 4.120 -0.000 0.000 0.311 51 V C -0.472 175.658 176.094 0.061 0.000 1.073 51 V CA -0.567 61.766 62.300 0.055 0.000 0.921 51 V CB 2.404 34.265 31.823 0.064 0.000 1.009 51 V HN 0.758 nan 8.190 nan 0.000 0.426 52 N N 2.803 121.542 118.700 0.065 0.000 2.469 52 N HA 0.500 5.240 4.740 -0.000 0.000 0.253 52 N C -1.139 174.429 175.510 0.098 0.000 0.970 52 N CA -0.452 52.642 53.050 0.074 0.000 0.940 52 N CB 1.227 39.753 38.487 0.065 0.000 1.128 52 N HN 0.594 nan 8.380 nan 0.000 0.503 53 L N 3.937 125.228 121.223 0.113 0.000 2.255 53 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 53 L C 0.216 177.186 176.870 0.167 0.000 1.046 53 L CA -0.367 54.561 54.840 0.147 0.000 0.816 53 L CB 0.457 42.614 42.059 0.164 0.000 1.197 53 L HN 0.587 nan 8.230 nan 0.000 0.427 54 G N 6.380 115.307 108.800 0.211 0.000 2.322 54 G HA2 0.540 4.500 3.960 -0.000 0.000 0.309 54 G HA3 0.540 4.500 3.960 -0.000 0.000 0.309 54 G C -0.947 174.179 174.900 0.376 0.000 1.121 54 G CA -0.551 44.708 45.100 0.265 0.000 0.886 54 G HN 0.577 nan 8.290 nan 0.000 0.447 55 L N 1.862 123.253 121.223 0.280 0.000 2.322 55 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 55 L C -1.081 175.958 176.870 0.281 0.000 1.014 55 L CA -0.848 54.199 54.840 0.346 0.000 0.815 55 L CB 1.891 44.094 42.059 0.239 0.000 1.247 55 L HN 0.484 nan 8.230 nan 0.000 0.421 56 W N 1.987 123.367 121.300 0.134 0.000 2.475 56 W HA 0.355 5.015 4.660 0.000 0.000 0.320 56 W C -0.009 176.581 176.519 0.119 0.000 1.022 56 W CA -0.686 56.726 57.345 0.113 0.000 1.240 56 W CB 1.038 30.549 29.460 0.084 0.000 1.328 56 W HN 0.304 nan 8.180 nan 0.000 0.439 57 D N 1.420 121.999 120.400 0.298 0.000 2.358 57 D HA 0.481 5.121 4.640 -0.000 0.000 0.244 57 D C 0.159 176.580 176.300 0.202 0.000 1.163 57 D CA 0.386 54.521 54.000 0.226 0.000 0.945 57 D CB 1.305 42.239 40.800 0.223 0.000 1.152 57 D HN 0.335 nan 8.370 nan 0.000 0.451 58 T N -1.687 112.947 114.554 0.133 0.000 2.901 58 T HA 0.786 5.136 4.350 -0.000 0.000 0.293 58 T C 0.185 174.937 174.700 0.088 0.000 1.084 58 T CA -0.351 61.817 62.100 0.113 0.000 1.008 58 T CB 1.570 70.483 68.868 0.075 0.000 1.170 58 T HN 0.288 nan 8.240 nan 0.000 0.509 59 A N 1.286 124.168 122.820 0.103 0.000 3.152 59 A HA 0.923 5.243 4.320 -0.000 0.000 0.206 59 A C 1.176 178.841 177.584 0.133 0.000 2.224 59 A CA 0.286 52.387 52.037 0.107 0.000 1.378 59 A CB -0.816 18.251 19.000 0.112 0.000 1.222 59 A HN 1.233 nan 8.150 nan 0.000 0.419 60 G N -1.187 107.717 108.800 0.175 0.000 2.736 60 G HA2 0.455 4.415 3.960 -0.000 0.000 0.229 60 G HA3 0.455 4.415 3.960 -0.000 0.000 0.229 60 G C -0.224 174.868 174.900 0.320 0.000 1.380 60 G CA -0.149 45.104 45.100 0.255 0.000 1.040 60 G HN 0.708 nan 8.290 nan 0.000 0.568 61 Q N -0.463 119.547 119.800 0.349 0.000 2.315 61 Q HA 0.023 4.363 4.340 -0.000 0.000 0.289 61 Q C 1.371 177.431 176.000 0.101 0.000 1.044 61 Q CA 0.334 56.294 55.803 0.262 0.000 0.920 61 Q CB 0.839 29.667 28.738 0.150 0.000 1.214 61 Q HN 0.609 nan 8.270 nan 0.000 0.392 62 E N 3.558 123.777 120.200 0.033 0.000 2.086 62 E HA -0.268 4.082 4.350 -0.000 0.000 0.200 62 E C 0.467 176.935 176.600 -0.220 0.000 1.012 62 E CA 2.693 59.013 56.400 -0.134 0.000 0.812 62 E CB 0.003 29.472 29.700 -0.384 0.000 0.743 62 E HN 0.870 nan 8.360 nan 0.000 0.453 63 D N -1.622 118.560 120.400 -0.363 0.000 2.310 63 D HA -0.148 4.491 4.640 -0.000 0.000 0.212 63 D C 0.399 176.421 176.300 -0.464 0.000 0.965 63 D CA 0.936 54.648 54.000 -0.480 0.000 0.879 63 D CB -0.013 40.339 40.800 -0.746 0.000 0.921 63 D HN 0.389 nan 8.370 nan 0.000 0.510 64 Y N -0.355 119.973 120.300 0.047 0.000 2.660 64 Y HA 0.253 4.803 4.550 -0.000 0.000 0.254 64 Y C 0.056 175.988 175.900 0.052 0.000 1.176 64 Y CA -0.879 57.249 58.100 0.047 0.000 1.195 64 Y CB 0.190 38.677 38.460 0.045 0.000 1.190 64 Y HN -0.191 nan 8.280 nan 0.000 0.535 65 D N 1.492 121.968 120.400 0.127 0.000 2.427 65 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 65 D C 1.324 177.675 176.300 0.085 0.000 1.076 65 D CA -0.462 53.604 54.000 0.110 0.000 0.849 65 D CB 0.963 41.822 40.800 0.098 0.000 1.052 65 D HN 0.406 nan 8.370 nan 0.000 0.515 66 R N 3.811 124.361 120.500 0.083 0.000 2.211 66 R HA -0.113 4.227 4.340 -0.000 0.000 0.240 66 R C 1.346 177.677 176.300 0.051 0.000 1.144 66 R CA 0.545 56.681 56.100 0.060 0.000 0.992 66 R CB -0.165 30.165 30.300 0.050 0.000 0.869 66 R HN 0.382 nan 8.270 nan 0.000 0.462 67 L N 1.033 122.299 121.223 0.072 0.000 2.313 67 L HA 0.065 4.405 4.340 -0.000 0.000 0.214 67 L C 0.110 177.054 176.870 0.123 0.000 1.119 67 L CA 0.951 55.846 54.840 0.092 0.000 0.809 67 L CB -0.452 41.676 42.059 0.116 0.000 0.933 67 L HN 0.322 nan 8.230 nan 0.000 0.449 68 R N -0.805 119.761 120.500 0.110 0.000 3.251 68 R HA -0.172 4.168 4.340 -0.000 0.000 0.249 68 R C -1.589 174.794 176.300 0.139 0.000 0.949 68 R CA 0.639 56.816 56.100 0.129 0.000 0.645 68 R CB -1.993 28.457 30.300 0.250 0.000 1.065 68 R HN 0.388 nan 8.270 nan 0.000 0.452 69 P HA -0.161 nan 4.420 nan 0.000 0.217 69 P C 1.497 178.740 177.300 -0.094 0.000 1.150 69 P CA 0.620 63.793 63.100 0.121 0.000 0.832 69 P CB 0.110 31.962 31.700 0.254 0.000 0.787 70 L N -0.178 121.003 121.223 -0.069 0.000 2.141 70 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 70 L C 2.205 178.980 176.870 -0.158 0.000 1.094 70 L CA 1.890 56.664 54.840 -0.111 0.000 0.763 70 L CB -1.110 40.915 42.059 -0.057 0.000 0.908 70 L HN -0.129 nan 8.230 nan 0.000 0.437 71 S N -2.429 113.174 115.700 -0.161 0.000 2.456 71 S HA 0.148 4.618 4.470 -0.000 0.000 0.224 71 S C -0.295 174.040 174.600 -0.443 0.000 1.035 71 S CA 0.111 58.140 58.200 -0.285 0.000 0.940 71 S CB 0.034 63.048 63.200 -0.310 0.000 0.799 71 S HN 0.272 nan 8.310 nan 0.000 0.508 72 Y N 1.876 122.097 120.300 -0.131 0.000 2.338 72 Y HA 0.431 4.981 4.550 -0.000 0.000 0.333 72 Y C -2.423 173.374 175.900 -0.172 0.000 0.968 72 Y CA -2.474 55.567 58.100 -0.098 0.000 1.123 72 Y CB 1.431 39.879 38.460 -0.019 0.000 1.165 72 Y HN 0.040 nan 8.280 nan 0.000 0.452 73 P HA -0.023 nan 4.420 nan 0.000 0.288 73 P C -0.739 176.449 177.300 -0.188 0.000 1.291 73 P CA -0.504 62.575 63.100 -0.035 0.000 0.766 73 P CB 0.706 32.422 31.700 0.027 0.000 1.242 74 Q N -0.542 119.171 119.800 -0.145 0.000 2.300 74 Q HA 0.080 4.420 4.340 -0.000 0.000 0.280 74 Q C -0.460 175.435 176.000 -0.175 0.000 1.033 74 Q CA 0.488 56.196 55.803 -0.159 0.000 0.903 74 Q CB -0.120 28.556 28.738 -0.103 0.000 1.195 74 Q HN 0.307 nan 8.270 nan 0.000 0.386 75 T N 4.142 118.587 114.554 -0.181 0.000 2.869 75 T HA 0.076 4.426 4.350 -0.000 0.000 0.295 75 T C 0.059 174.707 174.700 -0.086 0.000 0.987 75 T CA -0.605 61.396 62.100 -0.166 0.000 1.109 75 T CB 0.683 69.460 68.868 -0.152 0.000 0.932 75 T HN 0.588 nan 8.240 nan 0.000 0.518 76 D N 1.187 121.553 120.400 -0.056 0.000 2.338 76 D HA 0.172 4.812 4.640 -0.000 0.000 0.208 76 D C 0.424 176.723 176.300 -0.002 0.000 0.997 76 D CA 0.533 54.522 54.000 -0.019 0.000 0.880 76 D CB 0.754 41.556 40.800 0.003 0.000 0.980 76 D HN 0.279 nan 8.370 nan 0.000 0.509 77 V N 0.274 120.189 119.914 0.001 0.000 3.077 77 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 77 V C -1.764 174.341 176.094 0.018 0.000 1.276 77 V CA -0.585 61.724 62.300 0.015 0.000 0.993 77 V CB 2.297 34.134 31.823 0.024 0.000 1.076 77 V HN 0.124 nan 8.190 nan 0.000 0.434 78 S N 6.355 122.070 115.700 0.026 0.000 2.526 78 S HA 0.768 5.238 4.470 -0.000 0.000 0.293 78 S C -1.143 173.470 174.600 0.022 0.000 1.092 78 S CA -0.802 57.418 58.200 0.033 0.000 0.980 78 S CB 1.667 64.898 63.200 0.052 0.000 1.048 78 S HN 0.834 nan 8.310 nan 0.000 0.483 79 L N 3.492 124.719 121.223 0.006 0.000 2.255 79 L HA 0.499 4.838 4.340 -0.000 0.000 0.289 79 L C -0.473 176.390 176.870 -0.012 0.000 1.046 79 L CA -0.625 54.198 54.840 -0.030 0.000 0.816 79 L CB 0.631 42.636 42.059 -0.089 0.000 1.197 79 L HN 0.617 nan 8.230 nan 0.000 0.427 80 I N 2.811 123.400 120.570 0.031 0.000 2.312 80 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 80 I C -0.131 176.024 176.117 0.062 0.000 1.031 80 I CA -0.136 61.196 61.300 0.053 0.000 1.293 80 I CB 1.082 39.184 38.000 0.171 0.000 1.403 80 I HN 0.622 nan 8.210 nan 0.000 0.484 81 C N 6.911 126.194 119.300 -0.029 0.000 2.376 81 C HA 0.733 5.193 4.460 -0.000 0.000 0.335 81 C C -0.198 174.855 174.990 0.104 0.000 1.229 81 C CA -0.585 58.415 59.018 -0.030 0.000 1.867 81 C CB 0.572 28.249 27.740 -0.106 0.000 2.319 81 C HN 0.679 nan 8.230 nan 0.000 0.515 82 F N 0.267 120.257 119.950 0.068 0.000 2.601 82 F HA 0.680 5.207 4.527 -0.000 0.000 0.309 82 F C -0.361 175.498 175.800 0.098 0.000 1.089 82 F CA -0.776 57.298 58.000 0.123 0.000 0.940 82 F CB 0.918 40.075 39.000 0.261 0.000 1.273 82 F HN 0.423 nan 8.300 nan 0.000 0.450 83 S N 2.749 118.538 115.700 0.150 0.000 2.528 83 S HA 0.331 4.801 4.470 -0.000 0.000 0.277 83 S C 0.851 175.543 174.600 0.154 0.000 1.297 83 S CA -0.647 57.579 58.200 0.043 0.000 1.052 83 S CB 0.466 63.716 63.200 0.084 0.000 0.917 83 S HN 0.817 nan 8.310 nan 0.000 0.492 84 L N 4.534 125.756 121.223 -0.002 0.000 2.353 84 L HA -0.026 4.314 4.340 -0.000 0.000 0.220 84 L C 1.619 178.540 176.870 0.084 0.000 1.133 84 L CA 0.685 55.575 54.840 0.084 0.000 0.798 84 L CB -0.307 41.752 42.059 -0.001 0.000 0.922 84 L HN 0.782 nan 8.230 nan 0.000 0.445 85 V N -5.729 114.228 119.914 0.071 0.000 3.214 85 V HA 0.237 4.357 4.120 -0.000 0.000 0.330 85 V C 0.544 176.687 176.094 0.081 0.000 1.403 85 V CA -0.244 62.090 62.300 0.058 0.000 1.143 85 V CB 0.450 32.292 31.823 0.031 0.000 1.098 85 V HN 0.178 nan 8.190 nan 0.000 0.463 86 S N 1.129 116.907 115.700 0.131 0.000 2.542 86 S HA 0.557 5.027 4.470 -0.000 0.000 0.245 86 S C -1.681 173.033 174.600 0.190 0.000 1.325 86 S CA -0.965 57.322 58.200 0.146 0.000 1.176 86 S CB 1.606 64.898 63.200 0.153 0.000 1.045 86 S HN 0.238 nan 8.310 nan 0.000 0.481 87 P HA -0.116 nan 4.420 nan 0.000 0.216 87 P C 1.483 178.895 177.300 0.187 0.000 1.150 87 P CA 1.460 64.660 63.100 0.167 0.000 0.843 87 P CB 0.150 31.915 31.700 0.107 0.000 0.787 88 A N 0.027 122.934 122.820 0.145 0.000 1.908 88 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 88 A C 2.415 180.099 177.584 0.167 0.000 1.181 88 A CA 2.427 54.540 52.037 0.127 0.000 0.627 88 A CB -1.653 17.411 19.000 0.106 0.000 0.818 88 A HN 0.355 nan 8.150 nan 0.000 0.445 89 S N -1.436 114.400 115.700 0.227 0.000 2.402 89 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 89 S C 1.814 176.613 174.600 0.331 0.000 1.021 89 S CA 1.370 59.751 58.200 0.301 0.000 0.974 89 S CB -0.629 62.762 63.200 0.319 0.000 0.800 89 S HN 0.487 nan 8.310 nan 0.000 0.484 90 F N 3.127 123.114 119.950 0.061 0.000 2.146 90 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 90 F C 2.406 178.114 175.800 -0.154 0.000 1.096 90 F CA 1.673 59.516 58.000 -0.261 0.000 1.275 90 F CB -0.748 38.025 39.000 -0.378 0.000 1.008 90 F HN 0.294 nan 8.300 nan 0.000 0.480 91 E N 0.528 120.677 120.200 -0.085 0.000 2.153 91 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 91 E C 1.727 178.255 176.600 -0.119 0.000 0.988 91 E CA 1.516 57.817 56.400 -0.165 0.000 0.811 91 E CB -0.660 29.013 29.700 -0.045 0.000 0.746 91 E HN 0.295 nan 8.360 nan 0.000 0.466 92 N N -0.241 118.460 118.700 0.002 0.000 2.512 92 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 92 N C 1.524 177.089 175.510 0.091 0.000 1.073 92 N CA 0.773 53.839 53.050 0.026 0.000 0.911 92 N CB 0.093 38.667 38.487 0.145 0.000 0.964 92 N HN 0.101 nan 8.380 nan 0.000 0.447 93 V N 1.979 121.966 119.914 0.120 0.000 2.255 93 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 93 V C 2.537 178.657 176.094 0.043 0.000 1.051 93 V CA 2.149 64.534 62.300 0.141 0.000 1.018 93 V CB -0.422 31.361 31.823 -0.067 0.000 0.641 93 V HN 0.443 nan 8.190 nan 0.000 0.445 94 R N 1.229 121.668 120.500 -0.102 0.000 2.075 94 R HA 0.064 4.404 4.340 -0.000 0.000 0.226 94 R C 2.145 178.419 176.300 -0.043 0.000 1.114 94 R CA 1.542 57.614 56.100 -0.046 0.000 0.972 94 R CB -0.672 29.550 30.300 -0.131 0.000 0.869 94 R HN 0.349 nan 8.270 nan 0.000 0.437 95 A N 0.434 123.193 122.820 -0.102 0.000 1.970 95 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 95 A C 1.980 179.444 177.584 -0.200 0.000 1.170 95 A CA 1.426 53.385 52.037 -0.129 0.000 0.645 95 A CB -0.133 18.793 19.000 -0.123 0.000 0.816 95 A HN 0.448 nan 8.150 nan 0.000 0.447 96 K N -2.743 117.481 120.400 -0.295 0.000 2.509 96 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 96 K C 1.601 177.902 176.600 -0.499 0.000 1.336 96 K CA 0.098 56.056 56.287 -0.548 0.000 0.912 96 K CB -0.192 31.743 32.500 -0.942 0.000 1.568 96 K HN 0.413 nan 8.250 nan 0.000 0.475 97 W N 0.296 121.629 121.300 0.056 0.000 2.443 97 W HA -0.078 4.582 4.660 -0.000 0.000 0.296 97 W C 2.113 178.703 176.519 0.119 0.000 1.202 97 W CA 0.605 58.002 57.345 0.087 0.000 1.312 97 W CB -0.412 29.111 29.460 0.105 0.000 1.120 97 W HN 0.221 nan 8.180 nan 0.000 0.536 98 Y N 2.059 122.459 120.300 0.166 0.000 2.145 98 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 98 Y C -0.830 175.100 175.900 0.050 0.000 1.145 98 Y CA 1.004 59.159 58.100 0.091 0.000 1.148 98 Y CB -2.035 36.445 38.460 0.032 0.000 0.981 98 Y HN -0.194 nan 8.280 nan 0.000 0.507 99 P HA -0.159 nan 4.420 nan 0.000 0.216 99 P C 1.562 178.768 177.300 -0.158 0.000 1.150 99 P CA 2.173 65.067 63.100 -0.342 0.000 0.843 99 P CB -0.005 31.538 31.700 -0.261 0.000 0.787 100 E N -0.552 119.630 120.200 -0.029 0.000 2.031 100 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 100 E C 2.120 178.848 176.600 0.213 0.000 0.994 100 E CA 1.101 57.586 56.400 0.140 0.000 0.800 100 E CB -1.094 28.753 29.700 0.244 0.000 0.752 100 E HN 0.094 nan 8.360 nan 0.000 0.447 101 V N 1.346 121.373 119.914 0.189 0.000 2.358 101 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 101 V C 2.605 178.744 176.094 0.075 0.000 1.047 101 V CA 1.839 64.237 62.300 0.163 0.000 1.035 101 V CB -0.531 31.407 31.823 0.193 0.000 0.658 101 V HN 0.187 nan 8.190 nan 0.000 0.452 102 R N -0.720 119.776 120.500 -0.006 0.000 2.096 102 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 102 R C 2.382 178.625 176.300 -0.095 0.000 1.127 102 R CA 2.103 58.157 56.100 -0.078 0.000 0.968 102 R CB -0.310 29.834 30.300 -0.261 0.000 0.861 102 R HN 0.685 nan 8.270 nan 0.000 0.440 103 H N -0.781 118.156 119.070 -0.221 0.000 2.333 103 H HA -0.043 4.513 4.556 -0.000 0.000 0.302 103 H C 1.650 176.755 175.328 -0.371 0.000 1.075 103 H CA 2.033 57.877 56.048 -0.340 0.000 1.348 103 H CB 0.152 29.606 29.762 -0.513 0.000 1.393 103 H HN 0.306 nan 8.280 nan 0.000 0.509 104 H N -2.012 117.059 119.070 0.002 0.000 2.525 104 H HA 0.207 4.763 4.556 0.000 0.000 0.275 104 H C 0.375 175.642 175.328 -0.102 0.000 0.984 104 H CA 0.809 56.821 56.048 -0.060 0.000 1.264 104 H CB 0.331 30.090 29.762 -0.004 0.000 1.432 104 H HN 0.273 nan 8.280 nan 0.000 0.549 105 C N 3.717 123.025 119.300 0.015 0.000 3.290 105 C HA 0.250 4.710 4.460 -0.000 0.000 0.206 105 C C -2.267 172.707 174.990 -0.026 0.000 1.639 105 C CA -1.471 57.537 59.018 -0.017 0.000 1.408 105 C CB 0.387 28.133 27.740 0.010 0.000 2.197 105 C HN 0.200 nan 8.230 nan 0.000 0.508 106 P HA 0.091 nan 4.420 nan 0.000 0.269 106 P C 0.067 177.351 177.300 -0.026 0.000 1.209 106 P CA 1.018 64.087 63.100 -0.052 0.000 0.776 106 P CB 0.279 31.925 31.700 -0.089 0.000 0.876 107 N N -2.044 116.654 118.700 -0.004 0.000 2.747 107 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 107 N C -0.434 175.078 175.510 0.004 0.000 1.107 107 N CA 1.026 54.077 53.050 0.001 0.000 0.707 107 N CB -1.739 36.741 38.487 -0.012 0.000 1.054 107 N HN 0.701 nan 8.380 nan 0.000 0.555 108 T N -2.613 111.949 114.554 0.014 0.000 2.887 108 T HA 0.670 5.019 4.350 -0.000 0.000 0.288 108 T C -2.726 171.992 174.700 0.030 0.000 1.021 108 T CA -1.724 60.385 62.100 0.014 0.000 1.000 108 T CB 2.674 71.544 68.868 0.004 0.000 1.034 108 T HN -0.169 nan 8.240 nan 0.000 0.467 109 P HA 0.467 nan 4.420 nan 0.000 0.271 109 P C -0.875 176.446 177.300 0.035 0.000 1.218 109 P CA -0.460 62.656 63.100 0.027 0.000 0.780 109 P CB 0.622 32.333 31.700 0.018 0.000 0.901 110 I N 2.306 122.898 120.570 0.038 0.000 2.509 110 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 110 I C 0.180 176.314 176.117 0.028 0.000 1.020 110 I CA -0.950 60.377 61.300 0.046 0.000 1.088 110 I CB 1.873 39.916 38.000 0.071 0.000 1.267 110 I HN 0.135 nan 8.210 nan 0.000 0.430 111 I N 6.098 126.679 120.570 0.018 0.000 2.378 111 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 111 I C -0.710 175.430 176.117 0.039 0.000 0.992 111 I CA -0.792 60.511 61.300 0.006 0.000 1.154 111 I CB 1.945 39.913 38.000 -0.053 0.000 1.315 111 I HN 0.315 nan 8.210 nan 0.000 0.448 112 L N 8.710 129.996 121.223 0.106 0.000 2.276 112 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 112 L C -0.653 176.314 176.870 0.162 0.000 1.061 112 L CA -0.032 54.939 54.840 0.218 0.000 0.807 112 L CB 1.205 43.470 42.059 0.344 0.000 1.177 112 L HN 0.297 nan 8.230 nan 0.000 0.429 113 V N 4.968 124.921 119.914 0.065 0.000 2.407 113 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 113 V C 0.604 176.476 176.094 -0.371 0.000 1.018 113 V CA -0.550 61.647 62.300 -0.171 0.000 0.842 113 V CB 1.290 32.988 31.823 -0.208 0.000 0.996 113 V HN 0.901 nan 8.190 nan 0.000 0.426 114 G N 3.066 111.541 108.800 -0.541 0.000 2.338 114 G HA2 0.520 4.480 3.960 -0.000 0.000 0.295 114 G HA3 0.520 4.480 3.960 -0.000 0.000 0.295 114 G C 0.255 174.854 174.900 -0.503 0.000 1.132 114 G CA 0.069 44.625 45.100 -0.907 0.000 0.922 114 G HN 0.771 nan 8.290 nan 0.000 0.427 115 T N -0.468 113.815 114.554 -0.452 0.000 2.923 115 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 115 T C 0.423 175.031 174.700 -0.153 0.000 0.995 115 T CA -0.747 61.214 62.100 -0.232 0.000 0.985 115 T CB 1.151 69.923 68.868 -0.161 0.000 1.114 115 T HN 0.652 nan 8.240 nan 0.000 0.548 116 K N -0.038 120.307 120.400 -0.092 0.000 3.096 116 K HA -0.153 4.167 4.320 -0.000 0.000 0.266 116 K C 0.673 177.232 176.600 -0.069 0.000 1.043 116 K CA 0.433 56.680 56.287 -0.066 0.000 0.758 116 K CB -1.721 30.757 32.500 -0.038 0.000 1.260 116 K HN 0.515 nan 8.250 nan 0.000 0.481 117 L N 1.983 123.159 121.223 -0.079 0.000 2.127 117 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 117 L C 2.230 179.070 176.870 -0.051 0.000 1.089 117 L CA 2.538 57.342 54.840 -0.061 0.000 0.757 117 L CB -0.336 41.685 42.059 -0.063 0.000 0.899 117 L HN 0.440 nan 8.230 nan 0.000 0.434 118 D N -0.727 119.633 120.400 -0.067 0.000 2.265 118 D HA -0.268 4.372 4.640 -0.000 0.000 0.208 118 D C 1.906 178.173 176.300 -0.054 0.000 0.977 118 D CA 1.527 55.486 54.000 -0.069 0.000 0.871 118 D CB -0.401 40.338 40.800 -0.101 0.000 0.925 118 D HN 0.496 nan 8.370 nan 0.000 0.485 119 L N -0.045 121.150 121.223 -0.046 0.000 2.477 119 L HA 0.131 4.470 4.340 -0.000 0.000 0.220 119 L C 2.754 179.614 176.870 -0.017 0.000 1.106 119 L CA -0.144 54.678 54.840 -0.030 0.000 0.851 119 L CB -0.264 41.781 42.059 -0.024 0.000 0.994 119 L HN -0.045 nan 8.230 nan 0.000 0.462 120 R N 1.382 121.873 120.500 -0.015 0.000 2.159 120 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 120 R C 1.045 177.344 176.300 -0.003 0.000 1.131 120 R CA 1.976 58.074 56.100 -0.003 0.000 0.982 120 R CB -0.077 30.226 30.300 0.005 0.000 0.868 120 R HN 0.460 nan 8.270 nan 0.000 0.453 121 D N -0.844 119.551 120.400 -0.009 0.000 2.440 121 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 121 D C -0.575 175.717 176.300 -0.013 0.000 1.150 121 D CA -0.443 53.552 54.000 -0.010 0.000 0.832 121 D CB -0.291 40.503 40.800 -0.010 0.000 0.992 121 D HN 0.088 nan 8.370 nan 0.000 0.502 122 D N 1.058 121.448 120.400 -0.015 0.000 2.363 122 D HA -0.004 4.636 4.640 -0.000 0.000 0.263 122 D C 1.333 177.627 176.300 -0.010 0.000 1.258 122 D CA -0.134 53.857 54.000 -0.016 0.000 0.907 122 D CB 0.939 41.727 40.800 -0.021 0.000 1.107 122 D HN -0.317 nan 8.370 nan 0.000 0.495 123 K N 3.010 123.405 120.400 -0.009 0.000 2.032 123 K HA -0.152 4.167 4.320 -0.000 0.000 0.209 123 K C 1.198 177.797 176.600 -0.003 0.000 1.048 123 K CA 1.131 57.415 56.287 -0.005 0.000 0.927 123 K CB -0.330 32.167 32.500 -0.005 0.000 0.712 123 K HN 0.549 nan 8.250 nan 0.000 0.441 124 D N -0.109 120.288 120.400 -0.004 0.000 2.170 124 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 124 D C 1.830 178.131 176.300 0.001 0.000 1.004 124 D CA 2.182 56.181 54.000 -0.001 0.000 0.860 124 D CB -0.302 40.496 40.800 -0.003 0.000 0.931 124 D HN 0.488 nan 8.370 nan 0.000 0.448 125 T N -1.546 113.008 114.554 0.000 0.000 2.809 125 T HA -0.026 4.324 4.350 -0.000 0.000 0.260 125 T C 2.267 176.972 174.700 0.007 0.000 1.039 125 T CA 0.526 62.629 62.100 0.004 0.000 1.141 125 T CB -0.540 68.329 68.868 0.002 0.000 0.869 125 T HN 0.102 nan 8.240 nan 0.000 0.437 126 I N 1.657 122.229 120.570 0.005 0.000 2.315 126 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 126 I C 2.856 178.977 176.117 0.007 0.000 1.117 126 I CA 1.342 62.645 61.300 0.006 0.000 1.404 126 I CB -0.398 37.604 38.000 0.003 0.000 1.071 126 I HN 0.293 nan 8.210 nan 0.000 0.419 127 E N 0.845 121.048 120.200 0.005 0.000 2.028 127 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 127 E C 2.168 178.772 176.600 0.008 0.000 0.988 127 E CA 1.066 57.470 56.400 0.006 0.000 0.799 127 E CB -0.105 29.597 29.700 0.004 0.000 0.755 127 E HN 0.414 nan 8.360 nan 0.000 0.447 128 K N 0.610 121.015 120.400 0.009 0.000 2.152 128 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 128 K C 2.216 178.825 176.600 0.015 0.000 1.048 128 K CA 0.785 57.079 56.287 0.012 0.000 0.933 128 K CB -0.085 32.422 32.500 0.012 0.000 0.721 128 K HN 0.121 nan 8.250 nan 0.000 0.447 129 L N 0.869 122.101 121.223 0.016 0.000 2.027 129 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 129 L C 2.510 179.390 176.870 0.017 0.000 1.074 129 L CA 1.149 56.001 54.840 0.019 0.000 0.745 129 L CB -0.284 41.787 42.059 0.020 0.000 0.898 129 L HN 0.112 nan 8.230 nan 0.000 0.433 130 K N 0.315 120.723 120.400 0.013 0.000 2.103 130 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 130 K C 1.879 178.486 176.600 0.011 0.000 1.048 130 K CA 1.498 57.791 56.287 0.011 0.000 0.930 130 K CB -0.105 32.400 32.500 0.009 0.000 0.716 130 K HN 0.427 nan 8.250 nan 0.000 0.444 131 E N 0.331 120.538 120.200 0.011 0.000 2.160 131 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 131 E C 1.186 177.794 176.600 0.013 0.000 0.991 131 E CA 1.218 57.625 56.400 0.011 0.000 0.810 131 E CB 0.052 29.759 29.700 0.011 0.000 0.742 131 E HN 0.246 nan 8.360 nan 0.000 0.466 132 K N 0.247 120.656 120.400 0.015 0.000 2.410 132 K HA 0.083 4.403 4.320 -0.000 0.000 0.200 132 K C -0.304 176.307 176.600 0.018 0.000 1.023 132 K CA -0.067 56.230 56.287 0.018 0.000 1.149 132 K CB 0.672 33.185 32.500 0.022 0.000 0.859 132 K HN -0.143 nan 8.250 nan 0.000 0.514 133 K N 0.442 120.851 120.400 0.016 0.000 3.117 133 K HA -0.179 4.140 4.320 -0.000 0.000 0.269 133 K C -0.532 176.079 176.600 0.018 0.000 1.098 133 K CA 0.806 57.103 56.287 0.015 0.000 0.785 133 K CB -2.433 30.075 32.500 0.014 0.000 1.242 133 K HN 0.270 nan 8.250 nan 0.000 0.491 134 L N -0.807 120.428 121.223 0.020 0.000 2.303 134 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 134 L C 0.544 177.425 176.870 0.019 0.000 1.011 134 L CA -0.850 54.004 54.840 0.024 0.000 0.818 134 L CB 2.188 44.266 42.059 0.031 0.000 1.326 134 L HN 0.031 nan 8.230 nan 0.000 0.435 135 T N 0.622 115.187 114.554 0.018 0.000 2.933 135 T HA 0.516 4.866 4.350 -0.000 0.000 0.305 135 T C -2.699 172.005 174.700 0.006 0.000 1.092 135 T CA -1.327 60.779 62.100 0.010 0.000 1.008 135 T CB 2.036 70.908 68.868 0.006 0.000 1.102 135 T HN 0.214 nan 8.240 nan 0.000 0.469 136 P HA 0.205 nan 4.420 nan 0.000 0.268 136 P C -0.279 177.002 177.300 -0.031 0.000 1.208 136 P CA -0.541 62.559 63.100 0.001 0.000 0.777 136 P CB 0.260 31.965 31.700 0.007 0.000 0.875 137 I N 1.387 121.919 120.570 -0.063 0.000 2.556 137 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 137 I C 1.334 177.399 176.117 -0.087 0.000 1.114 137 I CA 0.302 61.489 61.300 -0.188 0.000 1.418 137 I CB -0.260 37.499 38.000 -0.400 0.000 1.394 137 I HN 0.410 nan 8.210 nan 0.000 0.552 138 T N 2.959 117.457 114.554 -0.094 0.000 2.902 138 T HA 0.207 4.557 4.350 -0.000 0.000 0.280 138 T C 1.105 175.836 174.700 0.051 0.000 0.992 138 T CA -0.334 61.772 62.100 0.009 0.000 1.015 138 T CB 1.098 69.976 68.868 0.016 0.000 1.044 138 T HN 0.523 nan 8.240 nan 0.000 0.520 139 Y N 2.588 122.922 120.300 0.058 0.000 2.128 139 Y HA 0.024 4.573 4.550 -0.000 0.000 0.284 139 Y C -0.921 175.000 175.900 0.035 0.000 1.154 139 Y CA 1.741 59.930 58.100 0.148 0.000 1.149 139 Y CB -1.445 37.106 38.460 0.151 0.000 0.976 139 Y HN 0.541 nan 8.280 nan 0.000 0.505 140 P HA -0.205 nan 4.420 nan 0.000 0.215 140 P C 1.196 178.436 177.300 -0.101 0.000 1.153 140 P CA 2.297 65.420 63.100 0.039 0.000 0.853 140 P CB -0.102 31.640 31.700 0.070 0.000 0.788 141 Q N -0.988 118.745 119.800 -0.112 0.000 2.050 141 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 141 Q C 2.430 178.320 176.000 -0.183 0.000 0.980 141 Q CA 1.713 57.445 55.803 -0.119 0.000 0.840 141 Q CB -1.092 27.546 28.738 -0.168 0.000 0.898 141 Q HN 0.271 nan 8.270 nan 0.000 0.424 142 G N 1.031 109.554 108.800 -0.461 0.000 2.421 142 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 142 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 142 G C 1.369 175.551 174.900 -1.196 0.000 1.171 142 G CA 0.685 45.260 45.100 -0.876 0.000 0.775 142 G HN 0.231 nan 8.290 nan 0.000 0.543 143 L N 1.408 121.976 121.223 -1.091 0.000 2.042 143 L HA 0.039 4.379 4.340 -0.000 0.000 0.210 143 L C 3.111 179.806 176.870 -0.291 0.000 1.076 143 L CA 2.208 56.698 54.840 -0.583 0.000 0.749 143 L CB -0.678 41.201 42.059 -0.300 0.000 0.893 143 L HN 0.256 nan 8.230 nan 0.000 0.432 144 A N -1.183 121.508 122.820 -0.215 0.000 1.902 144 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 144 A C 2.317 179.822 177.584 -0.132 0.000 1.181 144 A CA 2.124 54.088 52.037 -0.122 0.000 0.623 144 A CB -0.681 18.275 19.000 -0.073 0.000 0.818 144 A HN 0.520 nan 8.150 nan 0.000 0.443 145 M N 0.304 119.820 119.600 -0.141 0.000 2.117 145 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 145 M C 2.133 178.324 176.300 -0.181 0.000 1.065 145 M CA 1.718 56.903 55.300 -0.191 0.000 1.114 145 M CB -0.630 31.823 32.600 -0.245 0.000 1.361 145 M HN 0.383 nan 8.290 nan 0.000 0.408 146 A N -0.221 122.504 122.820 -0.158 0.000 1.883 146 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 146 A C 2.256 179.773 177.584 -0.112 0.000 1.186 146 A CA 2.227 54.210 52.037 -0.090 0.000 0.624 146 A CB -0.867 18.125 19.000 -0.013 0.000 0.822 146 A HN 0.611 nan 8.150 nan 0.000 0.444 147 K N -0.284 120.052 120.400 -0.107 0.000 2.057 147 K HA -0.221 4.098 4.320 -0.000 0.000 0.207 147 K C 2.112 178.636 176.600 -0.126 0.000 1.049 147 K CA 1.758 57.989 56.287 -0.093 0.000 0.931 147 K CB -0.196 32.261 32.500 -0.071 0.000 0.714 147 K HN 0.641 nan 8.250 nan 0.000 0.440 148 E N 0.803 120.913 120.200 -0.151 0.000 2.085 148 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 148 E C 1.801 178.233 176.600 -0.280 0.000 0.994 148 E CA 1.648 57.946 56.400 -0.170 0.000 0.801 148 E CB -0.188 29.413 29.700 -0.166 0.000 0.743 148 E HN 0.615 nan 8.360 nan 0.000 0.453 149 I N -3.459 116.866 120.570 -0.409 0.000 3.793 149 I HA 0.362 4.532 4.170 -0.000 0.000 0.315 149 I C 1.115 176.860 176.117 -0.620 0.000 1.275 149 I CA 0.539 61.318 61.300 -0.869 0.000 1.214 149 I CB 0.242 37.707 38.000 -0.891 0.000 1.018 149 I HN 0.187 nan 8.210 nan 0.000 0.439 150 G N 1.860 110.485 108.800 -0.292 0.000 2.176 150 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.252 150 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.252 150 G C 0.386 175.231 174.900 -0.092 0.000 1.024 150 G CA 0.117 45.130 45.100 -0.146 0.000 0.755 150 G HN 0.967 nan 8.290 nan 0.000 0.507 151 A N -0.531 122.235 122.820 -0.091 0.000 2.462 151 A HA 0.652 4.972 4.320 -0.000 0.000 0.243 151 A C 1.773 179.355 177.584 -0.003 0.000 1.076 151 A CA 0.554 52.576 52.037 -0.026 0.000 0.773 151 A CB 0.758 19.761 19.000 0.004 0.000 1.010 151 A HN 1.635 nan 8.150 nan 0.000 0.493 152 V N -1.617 118.303 119.914 0.010 0.000 3.129 152 V HA 0.212 4.332 4.120 -0.000 0.000 0.259 152 V C 0.409 176.518 176.094 0.025 0.000 1.116 152 V CA 0.940 63.249 62.300 0.013 0.000 1.127 152 V CB -0.860 30.969 31.823 0.011 0.000 0.742 152 V HN 0.611 nan 8.190 nan 0.000 0.474 153 K N -0.283 120.138 120.400 0.035 0.000 2.546 153 K HA 0.425 4.745 4.320 -0.000 0.000 0.264 153 K C -2.074 174.588 176.600 0.104 0.000 0.937 153 K CA -0.437 55.881 56.287 0.051 0.000 0.833 153 K CB 2.603 35.109 32.500 0.011 0.000 1.378 153 K HN 0.198 nan 8.250 nan 0.000 0.432 154 Y N 2.566 122.856 120.300 -0.018 0.000 2.341 154 Y HA 0.599 5.149 4.550 -0.000 0.000 0.338 154 Y C -1.285 174.604 175.900 -0.020 0.000 0.965 154 Y CA -0.862 57.215 58.100 -0.038 0.000 1.108 154 Y CB 0.899 39.293 38.460 -0.109 0.000 1.180 154 Y HN 0.475 nan 8.280 nan 0.000 0.458 155 L N 5.585 126.408 121.223 -0.667 0.000 2.409 155 L HA 0.562 4.902 4.340 -0.000 0.000 0.262 155 L C -0.955 175.490 176.870 -0.708 0.000 0.992 155 L CA -0.913 53.597 54.840 -0.551 0.000 0.817 155 L CB 2.634 44.518 42.059 -0.292 0.000 1.350 155 L HN 0.567 nan 8.230 nan 0.000 0.411 156 E N 1.428 121.358 120.200 -0.450 0.000 2.212 156 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 156 E C -1.222 175.264 176.600 -0.191 0.000 0.902 156 E CA -0.656 55.557 56.400 -0.311 0.000 0.779 156 E CB 2.612 32.225 29.700 -0.146 0.000 1.172 156 E HN 0.695 nan 8.360 nan 0.000 0.409 157 C N -0.107 119.089 119.300 -0.174 0.000 3.288 157 C HA 0.789 5.249 4.460 -0.000 0.000 0.318 157 C C -0.709 174.223 174.990 -0.096 0.000 1.356 157 C CA -0.888 58.058 59.018 -0.119 0.000 1.359 157 C CB 1.353 29.021 27.740 -0.120 0.000 1.688 157 C HN 0.612 nan 8.230 nan 0.000 0.467 158 S N 0.394 116.056 115.700 -0.065 0.000 2.659 158 S HA 0.650 5.120 4.470 -0.000 0.000 0.312 158 S C 0.735 175.318 174.600 -0.028 0.000 1.114 158 S CA 0.292 58.455 58.200 -0.062 0.000 1.063 158 S CB 1.359 64.508 63.200 -0.085 0.000 0.996 158 S HN 1.964 nan 8.310 nan 0.000 0.478 159 A N 4.967 127.796 122.820 0.016 0.000 1.969 159 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 159 A C 1.899 179.511 177.584 0.047 0.000 1.169 159 A CA 1.220 53.330 52.037 0.121 0.000 0.635 159 A CB -0.687 18.466 19.000 0.256 0.000 0.810 159 A HN 0.888 nan 8.150 nan 0.000 0.445 160 L N -0.050 120.991 121.223 -0.303 0.000 2.017 160 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 160 L C 2.570 179.219 176.870 -0.368 0.000 1.073 160 L CA 2.225 56.568 54.840 -0.829 0.000 0.745 160 L CB -0.199 41.348 42.059 -0.853 0.000 0.894 160 L HN 0.572 nan 8.230 nan 0.000 0.432 161 T N -4.238 110.195 114.554 -0.202 0.000 3.060 161 T HA 0.083 4.433 4.350 -0.000 0.000 0.249 161 T C 0.480 175.149 174.700 -0.052 0.000 1.079 161 T CA -0.290 61.741 62.100 -0.115 0.000 1.013 161 T CB 0.168 68.977 68.868 -0.100 0.000 0.975 161 T HN 0.448 nan 8.240 nan 0.000 0.518 162 Q N 0.833 120.619 119.800 -0.024 0.000 2.457 162 Q HA -0.144 4.196 4.340 -0.000 0.000 0.333 162 Q C -0.791 175.211 176.000 0.004 0.000 1.448 162 Q CA 0.632 56.446 55.803 0.017 0.000 0.891 162 Q CB -1.572 27.185 28.738 0.031 0.000 1.142 162 Q HN 0.683 nan 8.270 nan 0.000 0.375 163 R N -0.395 120.098 120.500 -0.012 0.000 2.343 163 R HA 0.445 4.785 4.340 -0.000 0.000 0.320 163 R C 1.176 177.464 176.300 -0.020 0.000 0.956 163 R CA 0.356 56.443 56.100 -0.020 0.000 0.836 163 R CB 1.262 31.538 30.300 -0.039 0.000 1.151 163 R HN 0.548 nan 8.270 nan 0.000 0.450 164 G N 2.079 110.871 108.800 -0.013 0.000 2.162 164 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 164 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 164 G C 0.536 175.421 174.900 -0.024 0.000 0.976 164 G CA -0.036 45.047 45.100 -0.029 0.000 0.655 164 G HN 0.467 nan 8.290 nan 0.000 0.533 165 L N 0.856 122.100 121.223 0.036 0.000 2.027 165 L HA 0.137 4.477 4.340 -0.000 0.000 0.206 165 L C 2.766 179.711 176.870 0.125 0.000 1.074 165 L CA 2.842 57.741 54.840 0.098 0.000 0.745 165 L CB -0.667 41.522 42.059 0.217 0.000 0.898 165 L HN 0.505 nan 8.230 nan 0.000 0.433 166 K N -1.260 119.260 120.400 0.199 0.000 2.147 166 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 166 K C 1.835 178.485 176.600 0.084 0.000 1.049 166 K CA 1.765 58.203 56.287 0.253 0.000 0.936 166 K CB -0.096 32.563 32.500 0.265 0.000 0.722 166 K HN 0.256 nan 8.250 nan 0.000 0.446 167 T N 0.743 115.305 114.554 0.013 0.000 2.788 167 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 167 T C 1.820 176.440 174.700 -0.133 0.000 1.044 167 T CA 1.339 63.415 62.100 -0.040 0.000 1.139 167 T CB -0.144 68.698 68.868 -0.044 0.000 0.867 167 T HN 0.031 nan 8.240 nan 0.000 0.454 168 V N 0.814 120.575 119.914 -0.256 0.000 2.287 168 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 168 V C 2.069 177.803 176.094 -0.600 0.000 1.053 168 V CA 1.805 63.802 62.300 -0.506 0.000 1.027 168 V CB -0.713 30.649 31.823 -0.770 0.000 0.646 168 V HN 0.443 nan 8.190 nan 0.000 0.447 169 F N -0.044 119.719 119.950 -0.311 0.000 2.335 169 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 169 F C 2.139 177.874 175.800 -0.109 0.000 1.091 169 F CA 1.039 58.866 58.000 -0.288 0.000 1.399 169 F CB -0.611 37.991 39.000 -0.663 0.000 1.067 169 F HN 0.159 nan 8.300 nan 0.000 0.520 170 D N 0.261 120.694 120.400 0.055 0.000 2.097 170 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 170 D C 2.154 178.465 176.300 0.019 0.000 0.989 170 D CA 1.204 55.240 54.000 0.059 0.000 0.827 170 D CB -0.163 40.668 40.800 0.051 0.000 0.966 170 D HN 0.121 nan 8.370 nan 0.000 0.456 171 E N 0.237 120.418 120.200 -0.032 0.000 2.152 171 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 171 E C 2.049 178.630 176.600 -0.032 0.000 0.983 171 E CA 0.635 57.014 56.400 -0.036 0.000 0.818 171 E CB -0.264 29.398 29.700 -0.063 0.000 0.758 171 E HN 0.223 nan 8.360 nan 0.000 0.467 172 A N 1.351 124.139 122.820 -0.053 0.000 1.883 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 172 A C 2.331 179.933 177.584 0.030 0.000 1.186 172 A CA 1.345 53.371 52.037 -0.018 0.000 0.624 172 A CB -0.699 18.296 19.000 -0.009 0.000 0.822 172 A HN 0.186 nan 8.150 nan 0.000 0.444 173 I N -0.952 119.650 120.570 0.053 0.000 2.179 173 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 173 I C 2.749 178.892 176.117 0.042 0.000 1.088 173 I CA 1.452 62.790 61.300 0.062 0.000 1.357 173 I CB -0.357 37.692 38.000 0.081 0.000 1.051 173 I HN 0.271 nan 8.210 nan 0.000 0.409 174 R N 0.795 121.314 120.500 0.032 0.000 2.120 174 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 174 R C 2.394 178.706 176.300 0.020 0.000 1.123 174 R CA 1.336 57.451 56.100 0.025 0.000 0.975 174 R CB -0.508 29.804 30.300 0.020 0.000 0.866 174 R HN 0.379 nan 8.270 nan 0.000 0.446 175 A N 0.610 123.440 122.820 0.016 0.000 2.019 175 A HA -0.103 4.216 4.320 -0.000 0.000 0.219 175 A C 2.220 179.815 177.584 0.017 0.000 1.164 175 A CA 1.374 53.419 52.037 0.014 0.000 0.644 175 A CB -0.142 18.863 19.000 0.009 0.000 0.805 175 A HN 0.126 nan 8.150 nan 0.000 0.449 176 V N -0.628 119.300 119.914 0.023 0.000 2.492 176 V HA -0.039 4.081 4.120 -0.000 0.000 0.241 176 V C 2.416 178.524 176.094 0.023 0.000 1.041 176 V CA 0.951 63.265 62.300 0.023 0.000 1.057 176 V CB -0.591 31.250 31.823 0.030 0.000 0.711 176 V HN 0.496 nan 8.190 nan 0.000 0.468 177 L N 0.165 121.404 121.223 0.027 0.000 2.027 177 L HA -0.111 4.228 4.340 -0.000 0.000 0.206 177 L C 0.989 177.871 176.870 0.021 0.000 1.074 177 L CA 1.262 56.117 54.840 0.026 0.000 0.745 177 L CB -0.341 41.736 42.059 0.030 0.000 0.898 177 L HN 0.447 nan 8.230 nan 0.000 0.433 178 C N 0.021 119.333 119.300 0.020 0.000 2.955 178 C HA 0.424 4.884 4.460 -0.000 0.000 0.262 178 C C -1.569 173.430 174.990 0.015 0.000 1.279 178 C CA -1.828 57.200 59.018 0.017 0.000 1.615 178 C CB -1.078 26.672 27.740 0.017 0.000 1.755 178 C HN 0.219 nan 8.230 nan 0.000 0.452 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.107 63.100 0.012 0.000 0.800 179 P CB 0.000 31.706 31.700 0.011 0.000 0.726