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 3a3g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKGIVQGAG IIKKISKNDD TQRHGITFPK DILESVEKGT VMLVNGCSLT DATA SEQUENCE VVRISGDVVY FDIDQAINTT TFRELEVGNK VNLEVRXXXX XXXGKGALTG DATA SEQUENCE NIKGVATVDN ITEEEDRLKV YIKIPKDLIE NILSEDHIGI NGVSHSIEEI DATA SEQUENCE SDDIIFINYP KNLSITTNLG TLEKGSDVNV ETLN 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 0.000 176.080 176.300 -0.367 0.000 1.140 1 M CA 0.000 55.187 55.300 -0.189 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 F N 0.205 120.162 119.950 0.012 0.000 2.579 2 F HA 0.491 5.021 4.527 0.004 0.000 0.324 2 F C 1.094 176.900 175.800 0.011 0.000 1.058 2 F CA -0.681 57.327 58.000 0.013 0.000 0.944 2 F CB 1.572 40.581 39.000 0.015 0.000 1.245 2 F HN 0.492 nan 8.300 nan 0.000 0.477 3 K N 0.861 121.381 120.400 0.200 0.000 2.366 3 K HA 0.136 4.459 4.320 0.005 0.000 0.198 3 K C 1.108 177.777 176.600 0.115 0.000 1.044 3 K CA 0.643 56.999 56.287 0.115 0.000 0.973 3 K CB -0.130 32.419 32.500 0.082 0.000 0.767 3 K HN 0.977 nan 8.250 nan 0.000 0.475 4 G N 2.327 111.207 108.800 0.133 0.000 2.305 4 G HA2 -0.260 3.703 3.960 0.005 0.000 0.287 4 G HA3 -0.260 3.703 3.960 0.005 0.000 0.287 4 G C -0.085 174.857 174.900 0.071 0.000 1.036 4 G CA 0.121 45.271 45.100 0.083 0.000 0.887 4 G HN 0.275 nan 8.290 nan 0.000 0.505 5 I N 0.474 121.084 120.570 0.066 0.000 2.354 5 I HA 0.272 4.445 4.170 0.005 0.000 0.286 5 I C 0.730 176.859 176.117 0.019 0.000 1.007 5 I CA -1.111 60.216 61.300 0.046 0.000 1.167 5 I CB 1.768 39.799 38.000 0.051 0.000 1.320 5 I HN -0.105 nan 8.210 nan 0.000 0.458 6 V N 7.105 127.012 119.914 -0.013 0.000 2.585 6 V HA -0.021 4.102 4.120 0.005 0.000 0.296 6 V C 1.043 177.114 176.094 -0.038 0.000 1.035 6 V CA 0.443 62.717 62.300 -0.045 0.000 1.084 6 V CB 0.960 32.738 31.823 -0.076 0.000 0.953 6 V HN 0.813 nan 8.190 nan 0.000 0.483 7 Q N 2.757 122.530 119.800 -0.046 0.000 2.391 7 Q HA 0.357 4.700 4.340 0.005 0.000 0.211 7 Q C 0.870 176.833 176.000 -0.062 0.000 0.908 7 Q CA 0.649 56.430 55.803 -0.037 0.000 0.920 7 Q CB 1.001 29.727 28.738 -0.020 0.000 1.056 7 Q HN 1.002 nan 8.270 nan 0.000 0.523 8 G N -0.186 108.555 108.800 -0.098 0.000 2.340 8 G HA2 0.541 4.504 3.960 0.005 0.000 0.299 8 G HA3 0.541 4.504 3.960 0.005 0.000 0.299 8 G C -2.013 172.799 174.900 -0.147 0.000 1.291 8 G CA -0.323 44.711 45.100 -0.111 0.000 0.841 8 G HN 0.062 nan 8.290 nan 0.000 0.500 9 A N -0.855 121.883 122.820 -0.135 0.000 2.331 9 A HA 0.901 5.224 4.320 0.005 0.000 0.320 9 A C 0.376 177.878 177.584 -0.137 0.000 1.138 9 A CA 0.213 52.177 52.037 -0.122 0.000 0.790 9 A CB 1.307 20.260 19.000 -0.078 0.000 1.206 9 A HN 1.950 nan 8.150 nan 0.000 0.470 10 G N 0.868 109.590 108.800 -0.130 0.000 2.434 10 G HA2 0.586 4.549 3.960 0.005 0.000 0.330 10 G HA3 0.586 4.549 3.960 0.005 0.000 0.330 10 G C -0.715 174.198 174.900 0.022 0.000 1.155 10 G CA -0.449 44.622 45.100 -0.048 0.000 0.917 10 G HN 0.503 nan 8.290 nan 0.000 0.493 11 I N 1.580 122.191 120.570 0.069 0.000 2.418 11 I HA 0.287 4.460 4.170 0.005 0.000 0.287 11 I C 0.284 176.451 176.117 0.083 0.000 1.008 11 I CA -0.964 60.371 61.300 0.057 0.000 1.104 11 I CB 1.559 39.582 38.000 0.039 0.000 1.264 11 I HN 0.344 nan 8.210 nan 0.000 0.438 12 I N 6.015 126.639 120.570 0.090 0.000 2.598 12 I HA -0.018 4.155 4.170 0.005 0.000 0.284 12 I C 1.372 177.519 176.117 0.050 0.000 1.140 12 I CA 0.344 61.707 61.300 0.105 0.000 1.420 12 I CB 0.617 38.704 38.000 0.144 0.000 1.387 12 I HN 0.665 nan 8.210 nan 0.000 0.553 13 K N 5.506 125.919 120.400 0.021 0.000 2.365 13 K HA 0.196 4.519 4.320 0.005 0.000 0.195 13 K C 0.367 176.966 176.600 -0.001 0.000 1.079 13 K CA 0.330 56.618 56.287 0.002 0.000 0.979 13 K CB 0.612 33.101 32.500 -0.018 0.000 0.929 13 K HN 0.507 nan 8.250 nan 0.000 0.523 14 K N 0.834 121.227 120.400 -0.012 0.000 2.525 14 K HA 0.377 4.700 4.320 0.005 0.000 0.254 14 K C -1.723 174.845 176.600 -0.054 0.000 0.934 14 K CA -0.573 55.715 56.287 0.002 0.000 0.802 14 K CB 1.588 34.136 32.500 0.080 0.000 1.295 14 K HN -0.038 nan 8.250 nan 0.000 0.433 15 I N 2.409 122.922 120.570 -0.094 0.000 2.439 15 I HA 0.242 4.415 4.170 0.005 0.000 0.285 15 I C -0.803 175.264 176.117 -0.084 0.000 1.021 15 I CA -0.668 60.505 61.300 -0.211 0.000 1.091 15 I CB 2.196 39.994 38.000 -0.337 0.000 1.242 15 I HN 0.414 nan 8.210 nan 0.000 0.439 16 S N 5.936 121.613 115.700 -0.039 0.000 2.456 16 S HA 0.523 4.996 4.470 0.005 0.000 0.316 16 S C -0.376 174.231 174.600 0.012 0.000 1.089 16 S CA -0.819 57.381 58.200 0.000 0.000 1.101 16 S CB 1.332 64.545 63.200 0.021 0.000 0.995 16 S HN 0.444 nan 8.310 nan 0.000 0.468 17 K N 2.205 122.613 120.400 0.013 0.000 2.210 17 K HA 0.534 4.857 4.320 0.005 0.000 0.236 17 K C -0.445 176.170 176.600 0.024 0.000 1.016 17 K CA -1.000 55.304 56.287 0.029 0.000 0.913 17 K CB 0.498 33.015 32.500 0.029 0.000 1.141 17 K HN 0.558 nan 8.250 nan 0.000 0.462 18 N N 1.345 120.062 118.700 0.029 0.000 4.189 18 N HA -0.117 4.627 4.740 0.005 0.000 0.314 18 N C -1.164 174.358 175.510 0.019 0.000 2.217 18 N CA 0.264 53.326 53.050 0.021 0.000 2.805 18 N CB -0.048 38.448 38.487 0.014 0.000 0.341 18 N HN 0.733 nan 8.380 nan 0.000 0.596 19 D N 1.506 121.917 120.400 0.018 0.000 2.089 19 D HA -0.035 4.608 4.640 0.005 0.000 0.246 19 D C 0.872 177.187 176.300 0.025 0.000 1.015 19 D CA 1.076 55.087 54.000 0.019 0.000 0.917 19 D CB 0.016 40.825 40.800 0.015 0.000 1.015 19 D HN 0.640 nan 8.370 nan 0.000 0.425 20 D N 0.190 120.605 120.400 0.026 0.000 2.561 20 D HA 0.102 4.745 4.640 0.005 0.000 0.232 20 D C -0.288 176.035 176.300 0.039 0.000 1.198 20 D CA 0.015 54.034 54.000 0.032 0.000 0.826 20 D CB 0.121 40.937 40.800 0.027 0.000 0.992 20 D HN 0.040 nan 8.370 nan 0.000 0.490 21 T N 0.245 114.825 114.554 0.042 0.000 2.906 21 T HA 0.393 4.746 4.350 0.005 0.000 0.295 21 T C -0.624 174.118 174.700 0.071 0.000 1.061 21 T CA -0.729 61.401 62.100 0.050 0.000 1.000 21 T CB 2.761 71.651 68.868 0.038 0.000 1.103 21 T HN -0.022 nan 8.240 nan 0.000 0.486 22 Q N 0.978 120.840 119.800 0.104 0.000 2.347 22 Q HA 0.521 4.864 4.340 0.005 0.000 0.271 22 Q C -0.856 175.262 176.000 0.197 0.000 1.064 22 Q CA -0.880 55.013 55.803 0.149 0.000 0.800 22 Q CB 2.957 31.843 28.738 0.247 0.000 1.304 22 Q HN 0.414 nan 8.270 nan 0.000 0.438 23 R N 1.689 122.287 120.500 0.163 0.000 2.255 23 R HA 0.340 4.683 4.340 0.005 0.000 0.326 23 R C -1.227 175.216 176.300 0.240 0.000 0.986 23 R CA -0.423 55.805 56.100 0.213 0.000 0.847 23 R CB 0.590 30.976 30.300 0.144 0.000 1.111 23 R HN 0.609 nan 8.270 nan 0.000 0.452 24 H N 1.746 120.909 119.070 0.156 0.000 2.504 24 H HA 0.341 4.900 4.556 0.005 0.000 0.322 24 H C 0.062 175.457 175.328 0.113 0.000 1.055 24 H CA -0.152 55.983 56.048 0.144 0.000 1.231 24 H CB 2.081 31.920 29.762 0.128 0.000 1.417 24 H HN 0.832 nan 8.280 nan 0.000 0.472 25 G N 3.413 112.212 108.800 -0.001 0.000 2.332 25 G HA2 0.538 4.502 3.960 0.005 0.000 0.310 25 G HA3 0.538 4.502 3.960 0.005 0.000 0.310 25 G C -0.619 174.143 174.900 -0.229 0.000 1.123 25 G CA -0.496 44.239 45.100 -0.608 0.000 0.873 25 G HN 0.600 nan 8.290 nan 0.000 0.460 26 I N 1.562 122.030 120.570 -0.170 0.000 2.478 26 I HA 0.202 4.375 4.170 0.005 0.000 0.287 26 I C -0.006 176.201 176.117 0.149 0.000 1.042 26 I CA -0.667 60.705 61.300 0.119 0.000 1.067 26 I CB 2.483 40.722 38.000 0.399 0.000 1.233 26 I HN 0.281 nan 8.210 nan 0.000 0.431 27 T N 5.925 120.568 114.554 0.149 0.000 2.799 27 T HA 0.318 4.671 4.350 0.005 0.000 0.296 27 T C -0.398 174.516 174.700 0.356 0.000 0.947 27 T CA 0.251 62.448 62.100 0.162 0.000 1.141 27 T CB -0.011 68.909 68.868 0.086 0.000 0.891 27 T HN 0.079 nan 8.240 nan 0.000 0.533 28 F N 4.836 124.791 119.950 0.009 0.000 2.425 28 F HA 0.459 4.988 4.527 0.003 0.000 0.331 28 F C -1.684 174.126 175.800 0.017 0.000 1.085 28 F CA -2.850 55.165 58.000 0.025 0.000 1.028 28 F CB 0.851 39.873 39.000 0.036 0.000 1.177 28 F HN 0.343 nan 8.300 nan 0.000 0.487 29 P HA 0.074 nan 4.420 nan 0.000 0.272 29 P C 0.352 177.719 177.300 0.112 0.000 1.230 29 P CA -0.289 62.854 63.100 0.072 0.000 0.788 29 P CB 1.002 32.704 31.700 0.004 0.000 0.949 30 K N 2.070 122.518 120.400 0.079 0.000 2.032 30 K HA -0.210 4.113 4.320 0.005 0.000 0.209 30 K C 1.455 178.104 176.600 0.081 0.000 1.048 30 K CA 2.410 58.744 56.287 0.078 0.000 0.927 30 K CB -0.974 31.556 32.500 0.050 0.000 0.712 30 K HN 0.546 nan 8.250 nan 0.000 0.441 31 D N 0.250 120.687 120.400 0.061 0.000 2.097 31 D HA -0.194 4.450 4.640 0.005 0.000 0.195 31 D C 2.070 178.419 176.300 0.082 0.000 0.989 31 D CA 1.624 55.658 54.000 0.057 0.000 0.827 31 D CB -0.646 40.175 40.800 0.036 0.000 0.966 31 D HN 0.411 nan 8.370 nan 0.000 0.456 32 I N -0.057 120.565 120.570 0.087 0.000 2.179 32 I HA -0.221 3.952 4.170 0.005 0.000 0.242 32 I C 2.580 178.871 176.117 0.290 0.000 1.088 32 I CA 0.562 61.942 61.300 0.134 0.000 1.357 32 I CB -0.329 37.667 38.000 -0.006 0.000 1.051 32 I HN -0.003 nan 8.210 nan 0.000 0.409 33 L N 1.030 122.456 121.223 0.337 0.000 2.021 33 L HA -0.253 4.090 4.340 0.005 0.000 0.215 33 L C 2.411 179.363 176.870 0.138 0.000 1.074 33 L CA 2.007 57.006 54.840 0.264 0.000 0.760 33 L CB -0.719 41.447 42.059 0.177 0.000 0.889 33 L HN 0.197 nan 8.230 nan 0.000 0.433 34 E N -0.808 119.457 120.200 0.108 0.000 2.418 34 E HA -0.087 4.266 4.350 0.005 0.000 0.197 34 E C 2.214 178.858 176.600 0.073 0.000 1.026 34 E CA 0.974 57.417 56.400 0.071 0.000 0.862 34 E CB -0.215 29.517 29.700 0.054 0.000 0.799 34 E HN 0.726 nan 8.360 nan 0.000 0.518 35 S N -0.361 115.399 115.700 0.101 0.000 2.548 35 S HA 0.063 4.537 4.470 0.005 0.000 0.215 35 S C 0.914 175.579 174.600 0.110 0.000 0.976 35 S CA -0.040 58.218 58.200 0.096 0.000 0.908 35 S CB -0.172 63.088 63.200 0.100 0.000 0.781 35 S HN 0.030 nan 8.310 nan 0.000 0.519 36 V N -0.435 119.551 119.914 0.120 0.000 3.019 36 V HA 0.905 5.028 4.120 0.005 0.000 0.317 36 V C -0.858 175.257 176.094 0.036 0.000 1.094 36 V CA -0.937 61.425 62.300 0.103 0.000 1.000 36 V CB 1.713 33.634 31.823 0.163 0.000 1.060 36 V HN 0.587 nan 8.190 nan 0.000 0.443 37 E N 0.713 120.923 120.200 0.015 0.000 2.460 37 E HA 0.481 4.835 4.350 0.005 0.000 0.277 37 E C -1.332 175.245 176.600 -0.038 0.000 1.010 37 E CA -1.322 55.068 56.400 -0.018 0.000 0.838 37 E CB 1.627 31.325 29.700 -0.003 0.000 1.448 37 E HN 0.588 nan 8.360 nan 0.000 0.462 38 K N -0.121 120.248 120.400 -0.051 0.000 2.484 38 K HA 0.228 4.551 4.320 0.005 0.000 0.280 38 K C 0.691 177.275 176.600 -0.027 0.000 1.013 38 K CA 1.646 57.898 56.287 -0.058 0.000 1.029 38 K CB 0.304 32.772 32.500 -0.054 0.000 0.902 38 K HN 0.838 nan 8.250 nan 0.000 0.481 39 G N 2.194 110.982 108.800 -0.020 0.000 2.213 39 G HA2 -0.249 3.714 3.960 0.005 0.000 0.236 39 G HA3 -0.249 3.714 3.960 0.005 0.000 0.236 39 G C 0.255 175.182 174.900 0.045 0.000 0.991 39 G CA -0.015 45.092 45.100 0.012 0.000 0.629 39 G HN 0.585 nan 8.290 nan 0.000 0.517 40 T N 1.693 116.280 114.554 0.055 0.000 2.867 40 T HA 0.417 4.770 4.350 0.005 0.000 0.297 40 T C 0.541 175.345 174.700 0.172 0.000 0.989 40 T CA 0.289 62.454 62.100 0.109 0.000 1.159 40 T CB 1.813 70.755 68.868 0.123 0.000 0.928 40 T HN 0.471 nan 8.240 nan 0.000 0.538 41 V N 6.861 126.886 119.914 0.186 0.000 2.383 41 V HA 0.567 4.691 4.120 0.005 0.000 0.275 41 V C 0.275 176.573 176.094 0.340 0.000 1.036 41 V CA -0.420 62.024 62.300 0.239 0.000 0.889 41 V CB 0.499 32.444 31.823 0.204 0.000 0.985 41 V HN 0.917 nan 8.190 nan 0.000 0.459 42 M N 4.649 124.433 119.600 0.306 0.000 2.716 42 M HA 0.703 5.186 4.480 0.005 0.000 0.278 42 M C -1.821 174.410 176.300 -0.114 0.000 1.281 42 M CA -0.946 54.506 55.300 0.254 0.000 0.814 42 M CB 2.324 35.101 32.600 0.294 0.000 1.719 42 M HN 0.193 nan 8.290 nan 0.000 0.457 43 L N 2.172 123.156 121.223 -0.399 0.000 2.275 43 L HA 0.641 4.984 4.340 0.005 0.000 0.288 43 L C -1.039 175.674 176.870 -0.263 0.000 1.046 43 L CA -1.018 53.548 54.840 -0.456 0.000 0.805 43 L CB 1.540 43.205 42.059 -0.658 0.000 1.193 43 L HN 0.491 nan 8.230 nan 0.000 0.426 44 V N 3.390 123.169 119.914 -0.224 0.000 2.409 44 V HA 0.255 4.378 4.120 0.005 0.000 0.291 44 V C 0.187 176.246 176.094 -0.059 0.000 1.020 44 V CA -0.740 61.469 62.300 -0.152 0.000 0.848 44 V CB 1.335 33.000 31.823 -0.264 0.000 0.990 44 V HN 0.841 nan 8.190 nan 0.000 0.430 45 N N 4.118 122.739 118.700 -0.133 0.000 2.708 45 N HA -0.233 4.510 4.740 0.005 0.000 0.251 45 N C 1.279 176.691 175.510 -0.163 0.000 1.017 45 N CA 1.637 54.576 53.050 -0.184 0.000 0.742 45 N CB -0.924 37.372 38.487 -0.317 0.000 0.943 45 N HN 1.501 nan 8.380 nan 0.000 0.539 46 G N -1.852 106.852 108.800 -0.161 0.000 2.179 46 G HA2 -0.344 3.619 3.960 0.005 0.000 0.260 46 G HA3 -0.344 3.619 3.960 0.005 0.000 0.260 46 G C 0.396 175.206 174.900 -0.149 0.000 0.977 46 G CA 0.515 45.520 45.100 -0.159 0.000 0.641 46 G HN 0.867 nan 8.290 nan 0.000 0.533 47 C N 1.447 120.686 119.300 -0.103 0.000 2.295 47 C HA 0.784 5.247 4.460 0.005 0.000 0.331 47 C C 1.206 176.134 174.990 -0.103 0.000 1.280 47 C CA 0.094 59.091 59.018 -0.034 0.000 1.746 47 C CB 0.731 28.564 27.740 0.155 0.000 2.328 47 C HN 0.875 nan 8.230 nan 0.000 0.521 48 S N 5.705 121.353 115.700 -0.087 0.000 2.488 48 S HA 0.568 5.041 4.470 0.005 0.000 0.278 48 S C -0.637 173.950 174.600 -0.021 0.000 1.259 48 S CA -0.003 58.163 58.200 -0.057 0.000 1.061 48 S CB -0.356 62.874 63.200 0.050 0.000 0.910 48 S HN 0.698 nan 8.310 nan 0.000 0.491 49 L N 3.666 124.879 121.223 -0.018 0.000 2.415 49 L HA 0.504 4.847 4.340 0.005 0.000 0.256 49 L C -0.356 176.657 176.870 0.238 0.000 1.010 49 L CA -0.953 53.907 54.840 0.033 0.000 0.826 49 L CB 2.647 44.590 42.059 -0.194 0.000 1.405 49 L HN 0.424 nan 8.230 nan 0.000 0.410 50 T N 0.882 115.609 114.554 0.289 0.000 2.767 50 T HA 0.363 4.716 4.350 0.005 0.000 0.284 50 T C -0.096 174.714 174.700 0.183 0.000 0.973 50 T CA -0.477 61.765 62.100 0.237 0.000 0.996 50 T CB 1.662 70.601 68.868 0.118 0.000 0.927 50 T HN 0.197 nan 8.240 nan 0.000 0.456 51 V N 4.707 124.628 119.914 0.011 0.000 2.493 51 V HA 0.006 4.130 4.120 0.005 0.000 0.292 51 V C 1.591 177.557 176.094 -0.214 0.000 1.016 51 V CA 0.315 62.389 62.300 -0.377 0.000 1.097 51 V CB 0.374 32.018 31.823 -0.299 0.000 0.947 51 V HN 0.900 nan 8.190 nan 0.000 0.479 52 V N 2.334 122.105 119.914 -0.239 0.000 3.565 52 V HA 0.448 4.572 4.120 0.005 0.000 0.260 52 V C 0.731 176.752 176.094 -0.122 0.000 1.231 52 V CA 0.361 62.588 62.300 -0.121 0.000 1.100 52 V CB -0.123 31.656 31.823 -0.073 0.000 0.807 52 V HN 0.811 nan 8.190 nan 0.000 0.454 53 R N -0.368 120.050 120.500 -0.136 0.000 2.644 53 R HA 0.630 4.973 4.340 0.005 0.000 0.257 53 R C -2.262 174.026 176.300 -0.020 0.000 1.082 53 R CA -0.631 55.414 56.100 -0.093 0.000 0.927 53 R CB 2.106 32.301 30.300 -0.175 0.000 1.258 53 R HN 0.349 nan 8.270 nan 0.000 0.459 54 I N 1.561 122.113 120.570 -0.030 0.000 2.499 54 I HA 0.305 4.478 4.170 0.005 0.000 0.288 54 I C -0.585 175.545 176.117 0.021 0.000 1.048 54 I CA -0.647 60.638 61.300 -0.026 0.000 1.062 54 I CB 2.253 40.188 38.000 -0.109 0.000 1.238 54 I HN 0.405 nan 8.210 nan 0.000 0.426 55 S N 4.400 120.146 115.700 0.076 0.000 2.756 55 S HA 0.736 5.209 4.470 0.005 0.000 0.303 55 S C 0.248 174.864 174.600 0.026 0.000 1.135 55 S CA 0.364 58.599 58.200 0.059 0.000 1.066 55 S CB 0.811 64.080 63.200 0.115 0.000 1.008 55 S HN 1.152 nan 8.310 nan 0.000 0.482 56 G N 5.112 113.915 108.800 0.004 0.000 2.561 56 G HA2 -0.315 3.648 3.960 0.005 0.000 0.289 56 G HA3 -0.315 3.648 3.960 0.005 0.000 0.289 56 G C 0.161 175.053 174.900 -0.014 0.000 1.169 56 G CA 0.692 45.792 45.100 0.001 0.000 0.980 56 G HN 0.958 nan 8.290 nan 0.000 0.550 57 D N 0.386 120.782 120.400 -0.007 0.000 2.342 57 D HA 0.317 4.960 4.640 0.005 0.000 0.221 57 D C 0.771 177.038 176.300 -0.054 0.000 1.101 57 D CA 0.366 54.363 54.000 -0.005 0.000 0.837 57 D CB 0.089 40.915 40.800 0.044 0.000 0.938 57 D HN 0.565 nan 8.370 nan 0.000 0.508 58 V N 1.032 120.884 119.914 -0.104 0.000 2.383 58 V HA 0.316 4.439 4.120 0.005 0.000 0.275 58 V C 0.077 175.942 176.094 -0.382 0.000 1.036 58 V CA -0.874 61.286 62.300 -0.233 0.000 0.889 58 V CB 1.714 33.394 31.823 -0.239 0.000 0.985 58 V HN -0.036 nan 8.190 nan 0.000 0.459 59 V N 5.947 125.528 119.914 -0.556 0.000 2.384 59 V HA 0.465 4.588 4.120 0.005 0.000 0.287 59 V C -0.780 174.947 176.094 -0.612 0.000 1.020 59 V CA -0.750 61.148 62.300 -0.670 0.000 0.850 59 V CB 1.229 32.297 31.823 -1.257 0.000 0.987 59 V HN 0.715 nan 8.190 nan 0.000 0.436 60 Y N 4.238 124.251 120.300 -0.479 0.000 2.387 60 Y HA 0.739 5.291 4.550 0.004 0.000 0.330 60 Y C -0.350 175.171 175.900 -0.631 0.000 1.133 60 Y CA -0.558 57.343 58.100 -0.332 0.000 1.152 60 Y CB 1.692 40.039 38.460 -0.189 0.000 1.215 60 Y HN 0.513 nan 8.280 nan 0.000 0.466 61 F N 0.972 120.994 119.950 0.119 0.000 2.581 61 F HA 0.295 4.826 4.527 0.005 0.000 0.311 61 F C -0.796 175.010 175.800 0.010 0.000 1.113 61 F CA -1.286 56.721 58.000 0.012 0.000 0.935 61 F CB 1.581 40.525 39.000 -0.094 0.000 1.232 61 F HN 0.351 nan 8.300 nan 0.000 0.445 62 D N 3.788 124.276 120.400 0.146 0.000 2.317 62 D HA 0.321 4.964 4.640 0.005 0.000 0.234 62 D C -0.274 176.037 176.300 0.017 0.000 1.112 62 D CA -0.086 53.963 54.000 0.080 0.000 0.840 62 D CB 1.513 42.341 40.800 0.047 0.000 1.078 62 D HN 0.160 nan 8.370 nan 0.000 0.486 63 I N 3.452 124.009 120.570 -0.021 0.000 2.301 63 I HA 0.113 4.287 4.170 0.005 0.000 0.292 63 I C 0.709 176.813 176.117 -0.021 0.000 1.046 63 I CA -0.225 61.004 61.300 -0.118 0.000 1.282 63 I CB 0.670 38.531 38.000 -0.231 0.000 1.409 63 I HN 0.361 nan 8.210 nan 0.000 0.484 64 D N 3.719 124.111 120.400 -0.014 0.000 3.093 64 D HA -0.024 4.619 4.640 0.005 0.000 0.206 64 D C 1.239 177.548 176.300 0.016 0.000 1.512 64 D CA -0.018 53.989 54.000 0.012 0.000 1.420 64 D CB -0.137 40.673 40.800 0.017 0.000 1.166 64 D HN 0.276 nan 8.370 nan 0.000 0.285 65 Q N 0.582 120.390 119.800 0.014 0.000 2.133 65 Q HA -0.096 4.247 4.340 0.005 0.000 0.208 65 Q C 1.978 177.993 176.000 0.024 0.000 0.991 65 Q CA 2.367 58.181 55.803 0.019 0.000 0.867 65 Q CB -0.385 28.365 28.738 0.020 0.000 0.911 65 Q HN 0.477 nan 8.270 nan 0.000 0.417 66 A N -0.201 122.630 122.820 0.019 0.000 2.208 66 A HA -0.005 4.318 4.320 0.005 0.000 0.209 66 A C 1.830 179.456 177.584 0.070 0.000 1.161 66 A CA 0.091 52.154 52.037 0.043 0.000 0.782 66 A CB -0.252 18.771 19.000 0.039 0.000 0.816 66 A HN 0.357 nan 8.150 nan 0.000 0.477 67 I N 0.548 121.151 120.570 0.055 0.000 2.335 67 I HA -0.249 3.924 4.170 0.005 0.000 0.251 67 I C 1.534 177.696 176.117 0.075 0.000 1.129 67 I CA 1.777 63.121 61.300 0.075 0.000 1.402 67 I CB -0.265 37.771 38.000 0.060 0.000 1.069 67 I HN 0.408 nan 8.210 nan 0.000 0.424 68 N N -1.430 117.303 118.700 0.055 0.000 2.412 68 N HA 0.009 4.752 4.740 0.005 0.000 0.184 68 N C 0.529 176.062 175.510 0.039 0.000 1.101 68 N CA 0.972 54.048 53.050 0.044 0.000 0.881 68 N CB 0.234 38.741 38.487 0.034 0.000 0.969 68 N HN 0.448 nan 8.380 nan 0.000 0.459 69 T N -3.091 111.489 114.554 0.045 0.000 3.275 69 T HA 0.173 4.526 4.350 0.005 0.000 0.298 69 T C 0.244 174.961 174.700 0.028 0.000 0.988 69 T CA -0.449 61.671 62.100 0.032 0.000 0.936 69 T CB 0.031 68.918 68.868 0.030 0.000 1.159 69 T HN 0.032 nan 8.240 nan 0.000 0.519 70 T N -1.925 112.653 114.554 0.040 0.000 2.778 70 T HA 0.505 4.858 4.350 0.005 0.000 0.293 70 T C 1.015 175.690 174.700 -0.042 0.000 1.144 70 T CA 0.066 62.167 62.100 0.002 0.000 1.010 70 T CB 1.375 70.308 68.868 0.109 0.000 1.325 70 T HN 0.032 nan 8.240 nan 0.000 0.515 71 T N -1.679 112.757 114.554 -0.196 0.000 3.081 71 T HA 0.182 4.535 4.350 0.005 0.000 0.250 71 T C 1.316 175.925 174.700 -0.152 0.000 1.100 71 T CA -0.018 61.972 62.100 -0.183 0.000 1.038 71 T CB -0.770 67.954 68.868 -0.239 0.000 0.962 71 T HN 0.420 nan 8.240 nan 0.000 0.516 72 F N 3.236 123.151 119.950 -0.059 0.000 2.115 72 F HA -0.105 4.425 4.527 0.005 0.000 0.300 72 F C 2.619 178.464 175.800 0.075 0.000 1.092 72 F CA 1.658 59.609 58.000 -0.082 0.000 1.245 72 F CB -0.469 38.371 39.000 -0.267 0.000 0.995 72 F HN 0.272 nan 8.300 nan 0.000 0.481 73 R N 0.649 121.291 120.500 0.237 0.000 2.285 73 R HA -0.078 4.265 4.340 0.005 0.000 0.213 73 R C 1.135 177.517 176.300 0.137 0.000 1.068 73 R CA 1.632 57.848 56.100 0.194 0.000 1.004 73 R CB -0.620 29.760 30.300 0.134 0.000 0.873 73 R HN 0.346 nan 8.270 nan 0.000 0.467 74 E N 0.705 120.967 120.200 0.103 0.000 2.489 74 E HA 0.189 4.542 4.350 0.005 0.000 0.204 74 E C 0.011 176.652 176.600 0.067 0.000 1.006 74 E CA -0.340 56.099 56.400 0.065 0.000 0.936 74 E CB 0.391 30.109 29.700 0.029 0.000 1.002 74 E HN 0.255 nan 8.360 nan 0.000 0.488 75 L N 1.739 123.027 121.223 0.109 0.000 2.476 75 L HA 0.116 4.459 4.340 0.005 0.000 0.264 75 L C 0.514 177.448 176.870 0.107 0.000 1.224 75 L CA 0.624 55.531 54.840 0.111 0.000 0.821 75 L CB 0.262 42.420 42.059 0.166 0.000 1.101 75 L HN -0.001 nan 8.230 nan 0.000 0.488 76 E N -0.037 120.206 120.200 0.072 0.000 2.336 76 E HA 0.349 4.702 4.350 0.005 0.000 0.267 76 E C -1.157 175.467 176.600 0.040 0.000 0.906 76 E CA -1.054 55.372 56.400 0.043 0.000 0.781 76 E CB 2.491 32.207 29.700 0.026 0.000 1.261 76 E HN 0.172 nan 8.360 nan 0.000 0.436 77 V N 1.707 121.632 119.914 0.018 0.000 2.644 77 V HA 0.076 4.199 4.120 0.005 0.000 0.305 77 V C 1.367 177.474 176.094 0.022 0.000 1.053 77 V CA 2.214 64.525 62.300 0.018 0.000 1.186 77 V CB 0.225 32.051 31.823 0.006 0.000 0.895 77 V HN 1.107 nan 8.190 nan 0.000 0.490 78 G N 3.963 112.780 108.800 0.027 0.000 2.234 78 G HA2 -0.223 3.740 3.960 0.005 0.000 0.235 78 G HA3 -0.223 3.740 3.960 0.005 0.000 0.235 78 G C 0.226 175.139 174.900 0.021 0.000 0.997 78 G CA 0.004 45.117 45.100 0.021 0.000 0.623 78 G HN 0.638 nan 8.290 nan 0.000 0.514 79 N N 1.005 119.723 118.700 0.030 0.000 2.479 79 N HA 0.375 5.118 4.740 0.005 0.000 0.257 79 N C 0.177 175.698 175.510 0.018 0.000 1.232 79 N CA 0.266 53.329 53.050 0.021 0.000 0.920 79 N CB 1.001 39.505 38.487 0.028 0.000 1.105 79 N HN 0.591 nan 8.380 nan 0.000 0.444 80 K N 1.294 121.690 120.400 -0.007 0.000 2.183 80 K HA 0.411 4.734 4.320 0.005 0.000 0.274 80 K C -0.749 175.827 176.600 -0.041 0.000 1.009 80 K CA -0.648 55.627 56.287 -0.021 0.000 0.888 80 K CB 0.594 33.073 32.500 -0.034 0.000 1.078 80 K HN 0.384 nan 8.250 nan 0.000 0.459 81 V N 1.051 120.940 119.914 -0.042 0.000 2.769 81 V HA 0.505 4.628 4.120 0.005 0.000 0.312 81 V C -0.756 175.275 176.094 -0.105 0.000 1.061 81 V CA -1.205 61.054 62.300 -0.070 0.000 0.931 81 V CB 1.725 33.535 31.823 -0.022 0.000 1.010 81 V HN 0.710 nan 8.190 nan 0.000 0.433 82 N N 3.183 121.806 118.700 -0.127 0.000 2.514 82 N HA 0.582 5.325 4.740 0.005 0.000 0.277 82 N C -0.796 174.617 175.510 -0.161 0.000 1.126 82 N CA -0.083 52.883 53.050 -0.140 0.000 0.978 82 N CB 1.383 39.788 38.487 -0.137 0.000 1.106 82 N HN 0.723 nan 8.380 nan 0.000 0.461 83 L N 0.902 122.015 121.223 -0.184 0.000 2.346 83 L HA 0.507 4.850 4.340 0.005 0.000 0.276 83 L C 0.181 176.968 176.870 -0.139 0.000 1.006 83 L CA -0.580 54.131 54.840 -0.215 0.000 0.817 83 L CB 1.876 43.697 42.059 -0.397 0.000 1.272 83 L HN 0.468 nan 8.230 nan 0.000 0.421 84 E N 2.454 122.594 120.200 -0.100 0.000 2.278 84 E HA 0.499 4.853 4.350 0.005 0.000 0.272 84 E C -1.870 174.796 176.600 0.111 0.000 0.890 84 E CA -0.582 55.815 56.400 -0.005 0.000 0.770 84 E CB 2.620 32.319 29.700 -0.003 0.000 1.212 84 E HN 0.313 nan 8.360 nan 0.000 0.415 85 V N 3.952 123.972 119.914 0.177 0.000 2.472 85 V HA 0.559 4.682 4.120 0.005 0.000 0.290 85 V C 0.160 176.419 176.094 0.276 0.000 1.037 85 V CA -0.612 61.846 62.300 0.262 0.000 0.908 85 V CB 1.454 33.386 31.823 0.182 0.000 0.985 85 V HN 0.642 nan 8.190 nan 0.000 0.454 95 K N 0.792 121.092 120.400 -0.167 0.000 2.097 95 K HA 0.039 4.362 4.320 0.005 0.000 0.206 95 K C 1.997 178.449 176.600 -0.247 0.000 1.049 95 K CA 1.708 57.851 56.287 -0.240 0.000 0.933 95 K CB -0.442 31.826 32.500 -0.388 0.000 0.717 95 K HN 0.272 nan 8.250 nan 0.000 0.442 96 G N 0.224 108.868 108.800 -0.259 0.000 3.233 96 G HA2 0.247 4.210 3.960 0.005 0.000 0.227 96 G HA3 0.247 4.210 3.960 0.005 0.000 0.227 96 G C -0.008 174.913 174.900 0.036 0.000 1.175 96 G CA 0.116 45.186 45.100 -0.049 0.000 0.781 96 G HN 0.395 nan 8.290 nan 0.000 0.542 97 A N 0.432 123.257 122.820 0.009 0.000 2.567 97 A HA 0.466 4.789 4.320 0.005 0.000 0.240 97 A C 0.193 177.825 177.584 0.080 0.000 1.053 97 A CA 0.296 52.362 52.037 0.048 0.000 0.755 97 A CB 0.153 19.167 19.000 0.023 0.000 0.978 97 A HN 0.347 nan 8.150 nan 0.000 0.507 98 L N 2.352 123.654 121.223 0.131 0.000 2.331 98 L HA 0.421 4.765 4.340 0.005 0.000 0.275 98 L C 1.705 178.704 176.870 0.214 0.000 1.022 98 L CA -0.104 54.818 54.840 0.137 0.000 0.812 98 L CB 1.920 44.041 42.059 0.104 0.000 1.257 98 L HN 0.987 nan 8.230 nan 0.000 0.435 99 T N -2.855 111.794 114.554 0.158 0.000 3.035 99 T HA 0.120 4.474 4.350 0.005 0.000 0.259 99 T C 1.269 176.092 174.700 0.204 0.000 1.078 99 T CA 0.602 62.813 62.100 0.185 0.000 1.132 99 T CB 0.278 69.209 68.868 0.105 0.000 0.900 99 T HN 0.979 nan 8.240 nan 0.000 0.480 100 G N 1.414 110.262 108.800 0.080 0.000 2.176 100 G HA2 -0.250 3.713 3.960 0.005 0.000 0.253 100 G HA3 -0.250 3.713 3.960 0.005 0.000 0.253 100 G C -0.049 174.859 174.900 0.013 0.000 0.979 100 G CA -0.010 45.078 45.100 -0.020 0.000 0.641 100 G HN 0.785 nan 8.290 nan 0.000 0.530 101 N N 1.066 119.789 118.700 0.038 0.000 2.469 101 N HA 0.462 5.205 4.740 0.005 0.000 0.239 101 N C 0.538 176.061 175.510 0.021 0.000 1.053 101 N CA -0.626 52.444 53.050 0.033 0.000 0.937 101 N CB 0.136 38.648 38.487 0.041 0.000 1.163 101 N HN 0.130 nan 8.380 nan 0.000 0.509 102 I N 3.565 124.144 120.570 0.015 0.000 2.471 102 I HA 0.038 4.211 4.170 0.005 0.000 0.286 102 I C 1.371 177.495 176.117 0.012 0.000 1.079 102 I CA 0.086 61.390 61.300 0.007 0.000 1.398 102 I CB 1.100 39.100 38.000 0.001 0.000 1.403 102 I HN 0.544 nan 8.210 nan 0.000 0.530 103 K N 4.196 124.601 120.400 0.009 0.000 2.323 103 K HA 0.280 4.603 4.320 0.005 0.000 0.197 103 K C 0.821 177.427 176.600 0.010 0.000 1.043 103 K CA 0.214 56.508 56.287 0.012 0.000 0.997 103 K CB 0.742 33.250 32.500 0.014 0.000 0.807 103 K HN 0.829 nan 8.250 nan 0.000 0.497 104 G N -0.038 108.765 108.800 0.004 0.000 2.441 104 G HA2 0.307 4.271 3.960 0.005 0.000 0.294 104 G HA3 0.307 4.271 3.960 0.005 0.000 0.294 104 G C -1.757 173.138 174.900 -0.008 0.000 1.393 104 G CA -0.757 44.344 45.100 0.002 0.000 0.796 104 G HN -0.157 nan 8.290 nan 0.000 0.494 105 V N 0.676 120.585 119.914 -0.009 0.000 2.398 105 V HA 0.747 4.871 4.120 0.005 0.000 0.286 105 V C 0.673 176.761 176.094 -0.010 0.000 1.026 105 V CA 0.194 62.482 62.300 -0.020 0.000 0.868 105 V CB 0.767 32.577 31.823 -0.021 0.000 0.982 105 V HN 1.363 nan 8.190 nan 0.000 0.443 106 A N 3.931 126.744 122.820 -0.012 0.000 2.344 106 A HA 0.950 5.273 4.320 0.005 0.000 0.307 106 A C -0.177 177.407 177.584 0.000 0.000 1.151 106 A CA -0.610 51.428 52.037 0.001 0.000 0.842 106 A CB 1.779 20.784 19.000 0.009 0.000 1.350 106 A HN 0.656 nan 8.150 nan 0.000 0.459 107 T N 0.579 115.140 114.554 0.012 0.000 2.841 107 T HA 0.443 4.796 4.350 0.005 0.000 0.285 107 T C -0.529 174.189 174.700 0.030 0.000 0.991 107 T CA -0.340 61.768 62.100 0.013 0.000 0.966 107 T CB 1.295 70.169 68.868 0.010 0.000 0.962 107 T HN 0.508 nan 8.240 nan 0.000 0.438 108 V N 3.474 123.407 119.914 0.031 0.000 2.493 108 V HA 0.015 4.138 4.120 0.005 0.000 0.292 108 V C 1.275 177.403 176.094 0.057 0.000 1.016 108 V CA 0.485 62.818 62.300 0.055 0.000 1.097 108 V CB 0.627 32.479 31.823 0.048 0.000 0.947 108 V HN 0.974 nan 8.190 nan 0.000 0.479 109 D N 3.994 124.445 120.400 0.085 0.000 2.262 109 D HA 0.033 4.676 4.640 0.005 0.000 0.212 109 D C 0.604 176.930 176.300 0.043 0.000 0.964 109 D CA 0.673 54.708 54.000 0.058 0.000 0.875 109 D CB 0.335 41.176 40.800 0.068 0.000 0.996 109 D HN 0.666 nan 8.370 nan 0.000 0.497 110 N N -0.949 117.814 118.700 0.106 0.000 2.446 110 N HA 0.314 5.057 4.740 0.005 0.000 0.272 110 N C -2.111 173.514 175.510 0.191 0.000 1.127 110 N CA -0.711 52.391 53.050 0.085 0.000 0.896 110 N CB 1.666 40.123 38.487 -0.051 0.000 1.658 110 N HN 0.050 nan 8.380 nan 0.000 0.483 111 I N 2.027 122.675 120.570 0.129 0.000 2.478 111 I HA 0.575 4.748 4.170 0.005 0.000 0.287 111 I C -1.134 175.050 176.117 0.112 0.000 1.042 111 I CA -0.280 61.108 61.300 0.146 0.000 1.067 111 I CB 1.604 39.662 38.000 0.096 0.000 1.233 111 I HN 0.645 nan 8.210 nan 0.000 0.431 112 T N 2.530 117.168 114.554 0.140 0.000 2.809 112 T HA 0.431 4.784 4.350 0.005 0.000 0.284 112 T C -0.586 174.167 174.700 0.088 0.000 0.992 112 T CA -0.656 61.501 62.100 0.095 0.000 0.957 112 T CB 1.467 70.388 68.868 0.087 0.000 0.942 112 T HN 0.722 nan 8.240 nan 0.000 0.439 113 E N 2.856 123.091 120.200 0.057 0.000 2.227 113 E HA 0.337 4.690 4.350 0.005 0.000 0.282 113 E C -0.364 176.260 176.600 0.041 0.000 1.015 113 E CA -0.470 55.959 56.400 0.047 0.000 0.823 113 E CB 0.941 30.658 29.700 0.029 0.000 1.081 113 E HN 0.758 nan 8.360 nan 0.000 0.396 114 E N 2.471 122.697 120.200 0.043 0.000 2.412 114 E HA 0.094 4.447 4.350 0.005 0.000 0.255 114 E C 0.406 177.022 176.600 0.027 0.000 0.933 114 E CA -0.739 55.683 56.400 0.036 0.000 0.823 114 E CB 1.017 30.745 29.700 0.046 0.000 1.352 114 E HN 0.591 nan 8.360 nan 0.000 0.406 115 E N 0.444 120.658 120.200 0.023 0.000 2.051 115 E HA -0.217 4.136 4.350 0.005 0.000 0.192 115 E C 0.329 176.939 176.600 0.018 0.000 0.991 115 E CA 1.476 57.887 56.400 0.018 0.000 0.799 115 E CB 0.192 29.901 29.700 0.015 0.000 0.748 115 E HN 0.351 nan 8.360 nan 0.000 0.449 116 D N -0.729 119.685 120.400 0.023 0.000 2.433 116 D HA 0.121 4.764 4.640 0.005 0.000 0.211 116 D C -0.005 176.312 176.300 0.028 0.000 1.114 116 D CA 0.089 54.102 54.000 0.022 0.000 0.837 116 D CB 0.720 41.533 40.800 0.022 0.000 0.984 116 D HN -0.022 nan 8.370 nan 0.000 0.505 117 R N 0.717 121.240 120.500 0.038 0.000 2.725 117 R HA 0.472 4.815 4.340 0.005 0.000 0.277 117 R C -1.284 175.055 176.300 0.064 0.000 0.987 117 R CA -0.932 55.199 56.100 0.052 0.000 0.901 117 R CB 2.403 32.743 30.300 0.067 0.000 1.207 117 R HN -0.064 nan 8.270 nan 0.000 0.463 118 L N 2.098 123.372 121.223 0.085 0.000 2.316 118 L HA 0.406 4.749 4.340 0.005 0.000 0.280 118 L C -0.700 176.272 176.870 0.170 0.000 1.006 118 L CA -0.139 54.767 54.840 0.109 0.000 0.836 118 L CB 1.031 43.136 42.059 0.076 0.000 1.221 118 L HN 0.390 nan 8.230 nan 0.000 0.418 119 K N 4.613 125.126 120.400 0.189 0.000 2.281 119 K HA 0.594 4.917 4.320 0.005 0.000 0.272 119 K C -1.286 175.470 176.600 0.260 0.000 1.048 119 K CA -0.557 55.902 56.287 0.287 0.000 0.898 119 K CB 1.719 34.418 32.500 0.332 0.000 1.128 119 K HN 0.366 nan 8.250 nan 0.000 0.460 120 V N 4.532 124.559 119.914 0.188 0.000 2.487 120 V HA 0.321 4.445 4.120 0.005 0.000 0.298 120 V C -1.179 174.949 176.094 0.055 0.000 1.028 120 V CA -0.906 61.497 62.300 0.171 0.000 0.860 120 V CB 0.920 32.889 31.823 0.243 0.000 0.991 120 V HN 0.589 nan 8.190 nan 0.000 0.427 121 Y N 4.994 125.393 120.300 0.167 0.000 2.328 121 Y HA 0.692 5.245 4.550 0.005 0.000 0.336 121 Y C 0.027 175.976 175.900 0.080 0.000 0.960 121 Y CA -0.547 57.631 58.100 0.129 0.000 1.134 121 Y CB 1.785 40.270 38.460 0.041 0.000 1.166 121 Y HN 0.451 nan 8.280 nan 0.000 0.464 122 I N 3.752 124.431 120.570 0.182 0.000 2.466 122 I HA 0.303 4.476 4.170 0.005 0.000 0.289 122 I C -0.576 175.595 176.117 0.090 0.000 1.026 122 I CA -1.073 60.294 61.300 0.112 0.000 1.078 122 I CB 2.000 40.045 38.000 0.075 0.000 1.249 122 I HN 0.423 nan 8.210 nan 0.000 0.429 123 K N 7.022 127.463 120.400 0.068 0.000 2.284 123 K HA 0.389 4.712 4.320 0.005 0.000 0.287 123 K C -0.679 175.943 176.600 0.036 0.000 1.081 123 K CA -0.515 55.802 56.287 0.051 0.000 0.910 123 K CB 0.597 33.120 32.500 0.038 0.000 1.088 123 K HN 0.436 nan 8.250 nan 0.000 0.478 124 I N 6.640 127.230 120.570 0.034 0.000 2.395 124 I HA 0.217 4.390 4.170 0.005 0.000 0.289 124 I C -1.958 174.171 176.117 0.020 0.000 1.023 124 I CA -2.871 58.444 61.300 0.025 0.000 1.350 124 I CB 0.732 38.747 38.000 0.025 0.000 1.409 124 I HN 0.497 nan 8.210 nan 0.000 0.507 125 P HA 0.013 nan 4.420 nan 0.000 0.263 125 P C 0.679 177.988 177.300 0.013 0.000 1.175 125 P CA 0.130 63.238 63.100 0.013 0.000 0.761 125 P CB 0.610 32.316 31.700 0.011 0.000 0.794 126 K N 2.406 122.814 120.400 0.013 0.000 2.074 126 K HA -0.197 4.126 4.320 0.005 0.000 0.209 126 K C 1.424 178.031 176.600 0.012 0.000 1.048 126 K CA 1.928 58.222 56.287 0.012 0.000 0.926 126 K CB -0.430 32.076 32.500 0.011 0.000 0.713 126 K HN 0.664 nan 8.250 nan 0.000 0.444 127 D N 0.871 121.278 120.400 0.011 0.000 2.354 127 D HA -0.196 4.447 4.640 0.005 0.000 0.216 127 D C 1.482 177.788 176.300 0.011 0.000 0.970 127 D CA 1.014 55.021 54.000 0.011 0.000 0.905 127 D CB -0.064 40.742 40.800 0.011 0.000 0.903 127 D HN 0.302 nan 8.370 nan 0.000 0.508 128 L N -0.722 120.508 121.223 0.012 0.000 2.609 128 L HA 0.182 4.525 4.340 0.005 0.000 0.230 128 L C 2.117 178.994 176.870 0.013 0.000 1.087 128 L CA -0.257 54.591 54.840 0.013 0.000 0.874 128 L CB 0.224 42.290 42.059 0.013 0.000 1.114 128 L HN -0.098 nan 8.230 nan 0.000 0.488 129 I N 0.528 121.107 120.570 0.014 0.000 2.761 129 I HA -0.137 4.037 4.170 0.005 0.000 0.261 129 I C 2.225 178.350 176.117 0.013 0.000 1.198 129 I CA 1.356 62.665 61.300 0.015 0.000 1.482 129 I CB -0.039 37.971 38.000 0.017 0.000 1.100 129 I HN 0.177 nan 8.210 nan 0.000 0.445 130 E N -0.117 120.090 120.200 0.012 0.000 2.204 130 E HA -0.226 4.127 4.350 0.005 0.000 0.195 130 E C 1.284 177.890 176.600 0.010 0.000 0.990 130 E CA 0.914 57.321 56.400 0.011 0.000 0.821 130 E CB -0.171 29.534 29.700 0.010 0.000 0.750 130 E HN 0.393 nan 8.360 nan 0.000 0.477 131 N N 0.306 119.012 118.700 0.010 0.000 2.336 131 N HA 0.046 4.789 4.740 0.005 0.000 0.189 131 N C -0.238 175.278 175.510 0.010 0.000 1.113 131 N CA 0.121 53.177 53.050 0.010 0.000 0.858 131 N CB 0.424 38.917 38.487 0.011 0.000 0.970 131 N HN -0.003 nan 8.380 nan 0.000 0.471 132 I N 1.572 122.148 120.570 0.010 0.000 2.336 132 I HA 0.268 4.441 4.170 0.005 0.000 0.292 132 I C -0.485 175.635 176.117 0.006 0.000 0.991 132 I CA -0.583 60.721 61.300 0.008 0.000 1.227 132 I CB 1.321 39.326 38.000 0.008 0.000 1.366 132 I HN -0.149 nan 8.210 nan 0.000 0.466 133 L N 4.291 125.515 121.223 0.002 0.000 2.341 133 L HA 0.466 4.809 4.340 0.005 0.000 0.267 133 L C 0.262 177.125 176.870 -0.012 0.000 1.009 133 L CA -0.870 53.969 54.840 -0.001 0.000 0.819 133 L CB 2.017 44.077 42.059 0.001 0.000 1.323 133 L HN 0.490 nan 8.230 nan 0.000 0.425 134 S N 0.759 116.451 115.700 -0.014 0.000 2.571 134 S HA -0.059 4.414 4.470 0.005 0.000 0.298 134 S C 0.664 175.240 174.600 -0.041 0.000 1.280 134 S CA 0.381 58.561 58.200 -0.033 0.000 1.052 134 S CB 0.189 63.377 63.200 -0.020 0.000 0.799 134 S HN 0.850 nan 8.310 nan 0.000 0.501 135 E N -1.545 118.610 120.200 -0.075 0.000 4.086 135 E HA -0.208 4.145 4.350 0.005 0.000 0.363 135 E C -0.681 175.901 176.600 -0.029 0.000 0.616 135 E CA 1.066 57.423 56.400 -0.071 0.000 1.293 135 E CB -1.068 28.608 29.700 -0.039 0.000 1.747 135 E HN 0.668 nan 8.360 nan 0.000 0.405 136 D N 0.794 121.184 120.400 -0.018 0.000 2.472 136 D HA 0.101 4.744 4.640 0.005 0.000 0.237 136 D C 0.206 176.509 176.300 0.005 0.000 1.141 136 D CA 0.605 54.622 54.000 0.027 0.000 0.875 136 D CB 0.318 41.125 40.800 0.012 0.000 1.192 136 D HN 0.095 nan 8.370 nan 0.000 0.450 137 H N 0.540 119.577 119.070 -0.056 0.000 2.551 137 H HA 0.568 5.127 4.556 0.005 0.000 0.358 137 H C -0.036 175.278 175.328 -0.023 0.000 1.151 137 H CA -0.110 55.907 56.048 -0.052 0.000 1.374 137 H CB 0.811 30.546 29.762 -0.044 0.000 1.473 137 H HN 0.263 nan 8.280 nan 0.000 0.574 138 I N 0.483 121.080 120.570 0.045 0.000 2.775 138 I HA 0.439 4.612 4.170 0.005 0.000 0.295 138 I C -0.494 175.660 176.117 0.062 0.000 1.287 138 I CA -0.658 60.667 61.300 0.042 0.000 1.029 138 I CB 1.903 39.907 38.000 0.006 0.000 1.282 138 I HN 0.718 nan 8.210 nan 0.000 0.426 139 G N 7.476 116.309 108.800 0.055 0.000 2.322 139 G HA2 0.593 4.556 3.960 0.005 0.000 0.309 139 G HA3 0.593 4.556 3.960 0.005 0.000 0.309 139 G C -0.893 174.026 174.900 0.031 0.000 1.121 139 G CA -0.307 44.823 45.100 0.049 0.000 0.886 139 G HN 0.330 nan 8.290 nan 0.000 0.447 140 I N 2.631 123.224 120.570 0.038 0.000 2.411 140 I HA 0.241 4.414 4.170 0.005 0.000 0.284 140 I C 0.062 176.155 176.117 -0.040 0.000 1.012 140 I CA -0.900 60.408 61.300 0.014 0.000 1.119 140 I CB 1.232 39.274 38.000 0.070 0.000 1.261 140 I HN 0.506 nan 8.210 nan 0.000 0.448 141 N N 5.045 123.699 118.700 -0.076 0.000 2.696 141 N HA -0.224 4.519 4.740 0.005 0.000 0.249 141 N C 1.177 176.619 175.510 -0.114 0.000 1.090 141 N CA 1.445 54.423 53.050 -0.120 0.000 0.716 141 N CB -0.846 37.557 38.487 -0.139 0.000 1.020 141 N HN 1.118 nan 8.380 nan 0.000 0.548 142 G N -3.065 105.684 108.800 -0.085 0.000 2.179 142 G HA2 -0.315 3.648 3.960 0.005 0.000 0.260 142 G HA3 -0.315 3.648 3.960 0.005 0.000 0.260 142 G C -0.005 174.869 174.900 -0.044 0.000 0.977 142 G CA 0.257 45.308 45.100 -0.082 0.000 0.641 142 G HN 0.503 nan 8.290 nan 0.000 0.533 143 V N 1.387 121.283 119.914 -0.032 0.000 2.385 143 V HA 0.619 4.742 4.120 0.005 0.000 0.269 143 V C 0.775 176.930 176.094 0.103 0.000 1.043 143 V CA 0.270 62.577 62.300 0.012 0.000 0.906 143 V CB 1.487 33.273 31.823 -0.062 0.000 0.995 143 V HN 0.392 nan 8.190 nan 0.000 0.467 144 S N 4.953 120.733 115.700 0.133 0.000 2.457 144 S HA 0.532 5.005 4.470 0.005 0.000 0.289 144 S C -0.673 174.073 174.600 0.244 0.000 1.163 144 S CA -0.331 57.972 58.200 0.173 0.000 1.078 144 S CB 0.106 63.408 63.200 0.169 0.000 0.987 144 S HN 0.882 nan 8.310 nan 0.000 0.482 145 H N 1.545 120.617 119.070 0.003 0.000 3.042 145 H HA 0.306 4.866 4.556 0.005 0.000 0.346 145 H C -0.652 174.360 175.328 -0.528 0.000 1.294 145 H CA -0.479 55.454 56.048 -0.192 0.000 1.141 145 H CB 1.633 31.333 29.762 -0.104 0.000 1.872 145 H HN 0.724 nan 8.280 nan 0.000 0.541 146 S N 2.421 117.478 115.700 -1.072 0.000 2.585 146 S HA 0.357 4.830 4.470 0.005 0.000 0.273 146 S C 0.383 174.723 174.600 -0.433 0.000 1.339 146 S CA -0.695 57.010 58.200 -0.825 0.000 1.028 146 S CB 0.563 63.320 63.200 -0.738 0.000 0.906 146 S HN 0.394 nan 8.310 nan 0.000 0.528 147 I N 1.855 122.238 120.570 -0.311 0.000 2.371 147 I HA 0.218 4.391 4.170 0.005 0.000 0.290 147 I C 1.491 177.451 176.117 -0.263 0.000 1.028 147 I CA -0.277 60.868 61.300 -0.258 0.000 1.345 147 I CB 1.276 39.186 38.000 -0.150 0.000 1.407 147 I HN 0.914 nan 8.210 nan 0.000 0.501 148 E N 5.617 125.597 120.200 -0.367 0.000 2.033 148 E HA -0.057 4.297 4.350 0.005 0.000 0.189 148 E C -0.137 176.393 176.600 -0.116 0.000 0.979 148 E CA 1.113 57.316 56.400 -0.328 0.000 0.802 148 E CB 0.411 29.698 29.700 -0.690 0.000 0.763 148 E HN 0.673 nan 8.360 nan 0.000 0.449 149 E N -0.336 119.846 120.200 -0.030 0.000 2.433 149 E HA 0.386 4.740 4.350 0.005 0.000 0.278 149 E C -0.962 175.691 176.600 0.088 0.000 0.976 149 E CA -0.944 55.505 56.400 0.081 0.000 0.793 149 E CB 1.772 31.580 29.700 0.180 0.000 1.311 149 E HN 0.215 nan 8.360 nan 0.000 0.460 150 I N -0.703 119.913 120.570 0.075 0.000 2.534 150 I HA 0.425 4.598 4.170 0.005 0.000 0.288 150 I C -1.670 174.490 176.117 0.072 0.000 1.077 150 I CA -0.238 61.107 61.300 0.074 0.000 1.051 150 I CB 1.976 40.001 38.000 0.040 0.000 1.234 150 I HN 0.448 nan 8.210 nan 0.000 0.425 151 S N 6.422 122.171 115.700 0.083 0.000 2.669 151 S HA 0.395 4.869 4.470 0.005 0.000 0.315 151 S C -0.147 174.482 174.600 0.048 0.000 1.106 151 S CA -0.484 57.752 58.200 0.060 0.000 1.107 151 S CB 0.814 64.051 63.200 0.061 0.000 0.990 151 S HN 0.952 nan 8.310 nan 0.000 0.471 152 D N 2.552 122.973 120.400 0.034 0.000 3.845 152 D HA -0.201 4.442 4.640 0.005 0.000 0.144 152 D C 0.227 176.546 176.300 0.032 0.000 0.889 152 D CA 2.158 56.174 54.000 0.028 0.000 1.096 152 D CB -0.621 40.192 40.800 0.021 0.000 0.515 152 D HN 0.653 nan 8.370 nan 0.000 0.525 153 D N 0.857 121.276 120.400 0.032 0.000 2.328 153 D HA 0.137 4.780 4.640 0.005 0.000 0.221 153 D C 1.008 177.336 176.300 0.047 0.000 1.072 153 D CA -0.080 53.940 54.000 0.033 0.000 0.850 153 D CB -0.555 40.260 40.800 0.026 0.000 0.922 153 D HN 0.548 nan 8.370 nan 0.000 0.516 154 I N -0.171 120.438 120.570 0.064 0.000 2.354 154 I HA 0.409 4.582 4.170 0.005 0.000 0.292 154 I C -0.456 175.737 176.117 0.127 0.000 0.989 154 I CA -1.315 60.045 61.300 0.100 0.000 1.188 154 I CB 1.219 39.290 38.000 0.119 0.000 1.342 154 I HN -0.029 nan 8.210 nan 0.000 0.457 155 I N 3.968 124.607 120.570 0.116 0.000 2.437 155 I HA 0.559 4.732 4.170 0.005 0.000 0.298 155 I C -1.342 174.840 176.117 0.109 0.000 0.984 155 I CA -0.561 60.793 61.300 0.090 0.000 1.214 155 I CB 1.646 39.660 38.000 0.024 0.000 1.365 155 I HN 0.664 nan 8.210 nan 0.000 0.469 156 F N 7.372 127.227 119.950 -0.157 0.000 2.388 156 F HA 0.684 5.214 4.527 0.005 0.000 0.358 156 F C -0.991 174.589 175.800 -0.366 0.000 1.122 156 F CA -1.749 55.993 58.000 -0.430 0.000 1.056 156 F CB 0.870 39.586 39.000 -0.473 0.000 1.155 156 F HN 0.346 nan 8.300 nan 0.000 0.461 157 I N 5.910 126.090 120.570 -0.650 0.000 2.406 157 I HA 0.256 4.429 4.170 0.005 0.000 0.290 157 I C -0.487 175.021 176.117 -1.015 0.000 0.999 157 I CA -0.802 59.974 61.300 -0.874 0.000 1.124 157 I CB 1.636 39.172 38.000 -0.774 0.000 1.289 157 I HN 0.467 nan 8.210 nan 0.000 0.441 158 N N 6.624 124.710 118.700 -1.022 0.000 2.817 158 N HA 0.218 4.961 4.740 0.005 0.000 0.234 158 N C -1.372 173.876 175.510 -0.436 0.000 1.066 158 N CA -0.392 52.291 53.050 -0.612 0.000 0.926 158 N CB 0.212 38.366 38.487 -0.555 0.000 1.176 158 N HN 0.282 nan 8.380 nan 0.000 0.506 159 Y N 2.952 123.074 120.300 -0.295 0.000 2.359 159 Y HA 0.310 4.864 4.550 0.006 0.000 0.334 159 Y C -1.563 174.221 175.900 -0.193 0.000 1.058 159 Y CA -1.907 55.955 58.100 -0.395 0.000 1.244 159 Y CB 0.620 38.869 38.460 -0.352 0.000 1.187 159 Y HN 0.414 nan 8.280 nan 0.000 0.510 160 P HA 0.039 nan 4.420 nan 0.000 0.271 160 P C -0.000 177.313 177.300 0.022 0.000 1.216 160 P CA -0.440 62.676 63.100 0.027 0.000 0.776 160 P CB 0.931 32.657 31.700 0.043 0.000 0.881 161 K N 2.969 123.379 120.400 0.016 0.000 2.486 161 K HA -0.097 4.227 4.320 0.005 0.000 0.194 161 K C 1.071 177.665 176.600 -0.009 0.000 1.033 161 K CA 0.623 56.909 56.287 -0.002 0.000 1.004 161 K CB -0.477 32.022 32.500 -0.003 0.000 0.798 161 K HN 0.225 nan 8.250 nan 0.000 0.495 162 N N 1.651 120.353 118.700 0.003 0.000 2.364 162 N HA -0.203 4.540 4.740 0.005 0.000 0.183 162 N C 1.550 177.058 175.510 -0.003 0.000 1.022 162 N CA 1.092 54.143 53.050 0.001 0.000 0.883 162 N CB -0.175 38.318 38.487 0.010 0.000 0.965 162 N HN 0.359 nan 8.380 nan 0.000 0.438 163 L N 0.904 122.125 121.223 -0.003 0.000 2.189 163 L HA 0.151 4.494 4.340 0.005 0.000 0.199 163 L C 2.377 179.202 176.870 -0.075 0.000 1.074 163 L CA 1.619 56.450 54.840 -0.015 0.000 0.783 163 L CB -1.080 40.992 42.059 0.023 0.000 0.955 163 L HN 0.297 nan 8.230 nan 0.000 0.460 164 S N 0.497 116.133 115.700 -0.107 0.000 2.419 164 S HA -0.203 4.271 4.470 0.005 0.000 0.233 164 S C 2.116 176.632 174.600 -0.140 0.000 1.016 164 S CA 1.236 59.318 58.200 -0.198 0.000 0.974 164 S CB -1.338 61.738 63.200 -0.207 0.000 0.786 164 S HN 0.636 nan 8.310 nan 0.000 0.492 165 I N 1.576 122.095 120.570 -0.084 0.000 2.454 165 I HA -0.079 4.094 4.170 0.005 0.000 0.254 165 I C 2.251 178.328 176.117 -0.066 0.000 1.156 165 I CA 1.559 62.820 61.300 -0.065 0.000 1.433 165 I CB -1.377 36.599 38.000 -0.040 0.000 1.082 165 I HN 0.422 nan 8.210 nan 0.000 0.432 166 T N -1.238 113.274 114.554 -0.069 0.000 3.252 166 T HA 0.177 4.530 4.350 0.005 0.000 0.250 166 T C 0.725 175.374 174.700 -0.086 0.000 1.123 166 T CA 0.295 62.356 62.100 -0.064 0.000 1.006 166 T CB -1.007 67.833 68.868 -0.047 0.000 0.992 166 T HN 0.681 nan 8.240 nan 0.000 0.547 167 T N -0.876 113.611 114.554 -0.112 0.000 2.804 167 T HA 0.423 4.776 4.350 0.005 0.000 0.290 167 T C 0.366 174.987 174.700 -0.132 0.000 1.099 167 T CA -0.533 61.486 62.100 -0.135 0.000 1.011 167 T CB 1.301 70.055 68.868 -0.189 0.000 1.291 167 T HN 0.047 nan 8.240 nan 0.000 0.523 168 N N 0.240 118.858 118.700 -0.136 0.000 2.383 168 N HA 0.086 4.829 4.740 0.005 0.000 0.192 168 N C 1.409 176.838 175.510 -0.134 0.000 1.141 168 N CA 0.072 53.051 53.050 -0.118 0.000 0.851 168 N CB -0.792 37.632 38.487 -0.105 0.000 0.976 168 N HN 0.663 nan 8.380 nan 0.000 0.465 169 L N -0.293 120.818 121.223 -0.187 0.000 2.191 169 L HA -0.011 4.332 4.340 0.005 0.000 0.212 169 L C 2.329 179.118 176.870 -0.135 0.000 1.103 169 L CA 1.370 56.083 54.840 -0.212 0.000 0.769 169 L CB -0.599 41.218 42.059 -0.403 0.000 0.908 169 L HN 0.380 nan 8.230 nan 0.000 0.438 170 G N -0.797 107.936 108.800 -0.112 0.000 2.534 170 G HA2 -0.212 3.751 3.960 0.005 0.000 0.217 170 G HA3 -0.212 3.751 3.960 0.005 0.000 0.217 170 G C 1.625 176.495 174.900 -0.050 0.000 1.128 170 G CA 1.028 46.087 45.100 -0.068 0.000 0.784 170 G HN 0.462 nan 8.290 nan 0.000 0.542 171 T N -0.975 113.545 114.554 -0.057 0.000 3.085 171 T HA 0.282 4.635 4.350 0.005 0.000 0.263 171 T C 1.091 175.770 174.700 -0.036 0.000 1.127 171 T CA -0.206 61.868 62.100 -0.043 0.000 1.103 171 T CB -0.151 68.688 68.868 -0.047 0.000 0.921 171 T HN 0.084 nan 8.240 nan 0.000 0.510 172 L N 1.386 122.585 121.223 -0.039 0.000 2.436 172 L HA 0.489 4.832 4.340 0.005 0.000 0.265 172 L C 0.404 177.270 176.870 -0.006 0.000 1.168 172 L CA -0.297 54.528 54.840 -0.025 0.000 0.815 172 L CB 0.654 42.698 42.059 -0.026 0.000 1.109 172 L HN 0.303 nan 8.230 nan 0.000 0.462 173 E N 0.858 121.057 120.200 -0.001 0.000 2.445 173 E HA 0.290 4.643 4.350 0.005 0.000 0.273 173 E C -1.226 175.383 176.600 0.014 0.000 0.961 173 E CA -1.186 55.219 56.400 0.008 0.000 0.807 173 E CB 1.985 31.686 29.700 0.002 0.000 1.362 173 E HN 0.322 nan 8.360 nan 0.000 0.453 174 K N 0.131 120.541 120.400 0.017 0.000 2.550 174 K HA 0.002 4.325 4.320 0.005 0.000 0.280 174 K C 0.721 177.326 176.600 0.009 0.000 0.987 174 K CA 1.584 57.880 56.287 0.016 0.000 1.048 174 K CB -0.083 32.422 32.500 0.007 0.000 0.879 174 K HN 0.757 nan 8.250 nan 0.000 0.491 175 G N 2.081 110.887 108.800 0.010 0.000 2.199 175 G HA2 -0.254 3.709 3.960 0.005 0.000 0.254 175 G HA3 -0.254 3.709 3.960 0.005 0.000 0.254 175 G C -0.087 174.813 174.900 0.000 0.000 0.982 175 G CA 0.262 45.364 45.100 0.004 0.000 0.632 175 G HN 0.617 nan 8.290 nan 0.000 0.529 176 S N 1.766 117.465 115.700 -0.001 0.000 2.531 176 S HA 0.434 4.907 4.470 0.005 0.000 0.279 176 S C 0.025 174.615 174.600 -0.015 0.000 1.305 176 S CA -0.238 57.955 58.200 -0.012 0.000 1.058 176 S CB 0.982 64.172 63.200 -0.016 0.000 0.899 176 S HN 0.357 nan 8.310 nan 0.000 0.493 177 D N 1.775 122.159 120.400 -0.027 0.000 2.304 177 D HA 0.482 5.125 4.640 0.005 0.000 0.247 177 D C 0.075 176.339 176.300 -0.060 0.000 1.089 177 D CA -0.226 53.752 54.000 -0.035 0.000 0.910 177 D CB 1.280 42.058 40.800 -0.038 0.000 1.199 177 D HN 0.328 nan 8.370 nan 0.000 0.426 178 V N -0.838 119.041 119.914 -0.059 0.000 3.078 178 V HA 0.563 4.686 4.120 0.005 0.000 0.311 178 V C -0.593 175.450 176.094 -0.085 0.000 1.138 178 V CA -1.162 61.089 62.300 -0.082 0.000 1.007 178 V CB 2.161 33.952 31.823 -0.054 0.000 1.045 178 V HN 0.263 nan 8.190 nan 0.000 0.432 179 N N 1.525 120.155 118.700 -0.117 0.000 2.430 179 N HA 0.524 5.267 4.740 0.005 0.000 0.265 179 N C -0.617 174.859 175.510 -0.057 0.000 1.100 179 N CA -0.074 52.917 53.050 -0.099 0.000 0.961 179 N CB 1.580 39.982 38.487 -0.142 0.000 1.075 179 N HN 0.673 nan 8.380 nan 0.000 0.478 180 V N 1.729 121.624 119.914 -0.031 0.000 2.459 180 V HA 0.275 4.398 4.120 0.005 0.000 0.295 180 V C 0.273 176.364 176.094 -0.005 0.000 1.029 180 V CA -0.741 61.552 62.300 -0.011 0.000 0.874 180 V CB 1.742 33.565 31.823 -0.000 0.000 0.985 180 V HN 0.577 nan 8.190 nan 0.000 0.438 181 E N 3.101 123.303 120.200 0.003 0.000 2.145 181 E HA 0.422 4.776 4.350 0.005 0.000 0.262 181 E C -0.296 176.318 176.600 0.023 0.000 0.883 181 E CA -0.504 55.904 56.400 0.013 0.000 0.748 181 E CB 1.291 30.999 29.700 0.014 0.000 1.140 181 E HN 0.842 nan 8.360 nan 0.000 0.417 182 T N 1.604 116.171 114.554 0.022 0.000 2.910 182 T HA 0.393 4.746 4.350 0.005 0.000 0.293 182 T C 0.055 174.773 174.700 0.029 0.000 1.015 182 T CA -0.864 61.250 62.100 0.024 0.000 1.094 182 T CB 0.861 69.741 68.868 0.019 0.000 0.968 182 T HN 0.157 nan 8.240 nan 0.000 0.521 183 L N 2.881 124.124 121.223 0.034 0.000 2.344 183 L HA 0.596 4.940 4.340 0.005 0.000 0.272 183 L C 0.540 177.425 176.870 0.024 0.000 1.035 183 L CA -0.055 54.805 54.840 0.034 0.000 0.807 183 L CB 0.335 42.421 42.059 0.045 0.000 1.237 183 L HN 0.903 nan 8.230 nan 0.000 0.442 184 N N 0.000 118.711 118.700 0.019 0.000 1.763 184 N HA 0.000 4.743 4.740 0.005 0.000 0.220 184 N CA 0.000 53.058 53.050 0.013 0.000 0.885 184 N CB 0.000 38.493 38.487 0.010 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667