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 3h7t_1_B DATA FIRST_RESID 1 DATA SEQUENCE IIGGKKSDIT KEPWAVGVLV DEKPFcGGSI LTANFVITAA QcVDGTKPSD DATA SEQUENCE ISIHYGSSYR TTKGTSVMAK KIYIVRYHPL TMQNNYAVIE TEMPIKLDDK DATA SEQUENCE TTKKIELPSL LYDPEPDTSV LVSGWGSTNF KSLEYSGDLM EANFTVVDRK DATA SEQUENCE SCEEQYKQIE ADKYIYDGVF CAGGEXXETY IGYGDAGDPA VQNGTLVGVA DATA SEQUENCE SYISSMPSEF PSVFLRVGYY VLDIKDIISG KVKPQ 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.182 176.117 0.109 0.000 1.063 1 I CA 0.000 61.401 61.300 0.169 0.000 1.566 1 I CB 0.000 38.108 38.000 0.181 0.000 1.214 2 I N 5.177 125.809 120.570 0.102 0.000 2.331 2 I HA 0.494 4.664 4.170 0.000 0.000 0.292 2 I C 1.192 177.351 176.117 0.070 0.000 0.998 2 I CA 0.174 61.482 61.300 0.014 0.000 1.267 2 I CB 1.391 39.266 38.000 -0.208 0.000 1.386 2 I HN 0.929 nan 8.210 nan 0.000 0.476 3 G N 3.951 112.777 108.800 0.044 0.000 2.137 3 G HA2 -0.168 3.792 3.960 0.000 0.000 0.237 3 G HA3 -0.168 3.792 3.960 0.000 0.000 0.237 3 G C 0.353 175.252 174.900 -0.002 0.000 1.002 3 G CA -0.011 45.109 45.100 0.033 0.000 0.702 3 G HN 0.974 nan 8.290 nan 0.000 0.515 4 G N -0.483 108.326 108.800 0.016 0.000 2.641 4 G HA2 0.792 4.752 3.960 0.000 0.000 0.239 4 G HA3 0.792 4.752 3.960 0.000 0.000 0.239 4 G C 0.039 174.943 174.900 0.007 0.000 1.402 4 G CA -0.095 45.013 45.100 0.013 0.000 1.046 4 G HN 1.032 nan 8.290 nan 0.000 0.565 5 K N -0.668 119.733 120.400 0.002 0.000 2.443 5 K HA 0.548 4.868 4.320 0.000 0.000 0.251 5 K C -0.770 175.819 176.600 -0.019 0.000 0.972 5 K CA -0.942 55.342 56.287 -0.005 0.000 0.833 5 K CB 2.430 34.926 32.500 -0.007 0.000 1.317 5 K HN 0.338 nan 8.250 nan 0.000 0.441 6 K N 1.222 121.610 120.400 -0.019 0.000 2.448 6 K HA 0.031 4.352 4.320 0.000 0.000 0.278 6 K C -0.556 176.011 176.600 -0.055 0.000 1.009 6 K CA 0.199 56.465 56.287 -0.034 0.000 0.995 6 K CB 0.834 33.324 32.500 -0.016 0.000 0.917 6 K HN 0.639 nan 8.250 nan 0.000 0.481 7 S N 2.007 117.652 115.700 -0.091 0.000 2.801 7 S HA 0.353 4.824 4.470 0.000 0.000 0.312 7 S C -1.548 172.976 174.600 -0.126 0.000 1.112 7 S CA -0.864 57.270 58.200 -0.110 0.000 0.943 7 S CB 1.186 64.299 63.200 -0.146 0.000 1.269 7 S HN 0.792 nan 8.310 nan 0.000 0.558 8 D N 0.195 120.512 120.400 -0.137 0.000 2.732 8 D HA 0.272 4.912 4.640 0.000 0.000 0.229 8 D C 0.612 176.816 176.300 -0.160 0.000 1.152 8 D CA -0.498 53.421 54.000 -0.135 0.000 0.854 8 D CB 1.769 42.507 40.800 -0.103 0.000 1.590 8 D HN 0.396 nan 8.370 nan 0.000 0.468 9 I N 2.610 123.099 120.570 -0.134 0.000 2.454 9 I HA -0.192 3.978 4.170 0.000 0.000 0.254 9 I C 1.912 177.926 176.117 -0.173 0.000 1.156 9 I CA 1.745 62.964 61.300 -0.136 0.000 1.433 9 I CB -0.115 37.862 38.000 -0.038 0.000 1.082 9 I HN 0.440 nan 8.210 nan 0.000 0.432 10 T N 0.446 114.922 114.554 -0.130 0.000 2.833 10 T HA -0.154 4.196 4.350 0.000 0.000 0.269 10 T C 1.878 176.486 174.700 -0.152 0.000 1.054 10 T CA 1.260 63.292 62.100 -0.113 0.000 1.135 10 T CB -0.146 68.682 68.868 -0.068 0.000 0.869 10 T HN 0.398 nan 8.240 nan 0.000 0.466 11 K N 0.675 120.967 120.400 -0.181 0.000 2.228 11 K HA 0.038 4.359 4.320 0.000 0.000 0.202 11 K C 0.295 176.661 176.600 -0.391 0.000 1.051 11 K CA 0.870 57.044 56.287 -0.189 0.000 0.960 11 K CB 0.193 32.617 32.500 -0.128 0.000 0.743 11 K HN 0.279 nan 8.250 nan 0.000 0.458 12 E N 0.084 119.915 120.200 -0.615 0.000 3.374 12 E HA 0.085 4.435 4.350 0.000 0.000 0.223 12 E C -2.191 173.683 176.600 -1.209 0.000 1.210 12 E CA -1.432 54.147 56.400 -1.370 0.000 0.987 12 E CB 1.293 30.412 29.700 -0.969 0.000 1.322 12 E HN -0.028 nan 8.360 nan 0.000 0.404 13 P HA -0.124 nan 4.420 nan 0.000 0.234 13 P C 0.493 177.706 177.300 -0.144 0.000 1.167 13 P CA 0.580 63.490 63.100 -0.316 0.000 0.763 13 P CB -0.081 31.554 31.700 -0.109 0.000 0.835 14 W N -0.075 121.251 121.300 0.043 0.000 2.905 14 W HA 0.492 5.152 4.660 0.000 0.000 0.251 14 W C 0.408 176.979 176.519 0.087 0.000 1.305 14 W CA -0.172 57.201 57.345 0.047 0.000 1.465 14 W CB -1.160 28.318 29.460 0.030 0.000 1.122 14 W HN -0.125 nan 8.180 nan 0.000 0.659 15 A N 2.243 125.015 122.820 -0.080 0.000 2.409 15 A HA 0.564 4.884 4.320 0.000 0.000 0.262 15 A C -0.033 177.745 177.584 0.324 0.000 1.113 15 A CA 0.059 52.176 52.037 0.133 0.000 0.790 15 A CB 0.243 19.202 19.000 -0.068 0.000 1.046 15 A HN 0.612 nan 8.150 nan 0.000 0.496 16 V N 0.022 120.176 119.914 0.400 0.000 3.078 16 V HA 0.950 5.070 4.120 0.000 0.000 0.311 16 V C 0.209 176.495 176.094 0.320 0.000 1.138 16 V CA -0.249 62.257 62.300 0.343 0.000 1.007 16 V CB 1.494 33.449 31.823 0.220 0.000 1.045 16 V HN 1.344 nan 8.190 nan 0.000 0.432 17 G N 0.691 109.547 108.800 0.094 0.000 2.348 17 G HA2 0.575 4.535 3.960 0.000 0.000 0.312 17 G HA3 0.575 4.535 3.960 0.000 0.000 0.312 17 G C -0.893 173.917 174.900 -0.149 0.000 1.126 17 G CA -0.619 44.452 45.100 -0.048 0.000 0.865 17 G HN 1.099 nan 8.290 nan 0.000 0.474 18 V N 3.540 123.157 119.914 -0.495 0.000 2.293 18 V HA 0.234 4.354 4.120 0.000 0.000 0.275 18 V C -0.414 175.425 176.094 -0.425 0.000 1.021 18 V CA -0.559 61.529 62.300 -0.354 0.000 0.815 18 V CB 0.792 32.431 31.823 -0.307 0.000 1.025 18 V HN 0.503 nan 8.190 nan 0.000 0.448 19 L N 6.307 127.432 121.223 -0.162 0.000 2.260 19 L HA 0.495 4.835 4.340 0.000 0.000 0.289 19 L C -0.083 176.753 176.870 -0.057 0.000 1.057 19 L CA 0.185 54.994 54.840 -0.052 0.000 0.811 19 L CB 1.492 43.556 42.059 0.008 0.000 1.184 19 L HN 0.362 nan 8.230 nan 0.000 0.429 20 V N 1.049 120.933 119.914 -0.050 0.000 2.409 20 V HA 0.431 4.552 4.120 0.000 0.000 0.291 20 V C 0.422 176.514 176.094 -0.003 0.000 1.020 20 V CA -1.003 61.275 62.300 -0.037 0.000 0.848 20 V CB 1.250 33.041 31.823 -0.055 0.000 0.990 20 V HN 0.847 nan 8.190 nan 0.000 0.430 21 D N 2.774 123.173 120.400 -0.002 0.000 2.487 21 D HA 0.434 5.074 4.640 0.000 0.000 0.243 21 D C 1.086 177.397 176.300 0.019 0.000 1.154 21 D CA 0.805 54.810 54.000 0.008 0.000 0.876 21 D CB 0.143 40.944 40.800 0.002 0.000 1.161 21 D HN 1.700 nan 8.370 nan 0.000 0.478 22 E N 0.373 120.592 120.200 0.031 0.000 3.065 22 E HA -0.264 4.086 4.350 0.000 0.000 0.277 22 E C 0.367 177.000 176.600 0.054 0.000 1.008 22 E CA 2.105 58.529 56.400 0.041 0.000 0.864 22 E CB -2.462 27.255 29.700 0.030 0.000 1.439 22 E HN 0.919 nan 8.360 nan 0.000 0.445 23 K N -0.869 119.566 120.400 0.058 0.000 2.400 23 K HA 0.648 4.968 4.320 0.000 0.000 0.246 23 K C -2.722 173.935 176.600 0.095 0.000 0.995 23 K CA -2.091 54.235 56.287 0.065 0.000 0.840 23 K CB 2.064 34.581 32.500 0.028 0.000 1.293 23 K HN 0.024 nan 8.250 nan 0.000 0.445 24 P HA -0.024 nan 4.420 nan 0.000 0.269 24 P C -0.822 176.488 177.300 0.016 0.000 1.209 24 P CA -0.100 63.083 63.100 0.140 0.000 0.776 24 P CB 0.273 31.984 31.700 0.018 0.000 0.876 25 F N 3.137 122.953 119.950 -0.224 0.000 2.496 25 F HA 0.292 4.819 4.527 0.000 0.000 0.344 25 F C -0.198 175.402 175.800 -0.332 0.000 1.155 25 F CA 0.516 58.255 58.000 -0.436 0.000 1.302 25 F CB 0.402 38.803 39.000 -0.997 0.000 1.159 25 F HN 0.286 nan 8.300 nan 0.000 0.595 26 c N 3.334 121.240 118.600 -1.158 0.000 2.994 26 c HA 0.704 5.274 4.570 0.000 0.000 0.305 26 c C 0.498 174.105 174.090 -0.804 0.000 1.251 26 c CA -0.533 55.372 56.329 -0.707 0.000 1.478 26 c CB 1.104 43.378 42.510 -0.393 0.000 1.922 26 c HN 1.122 nan 8.230 nan 0.000 0.472 27 G N 0.248 108.915 108.800 -0.220 0.000 2.547 27 G HA2 0.716 4.676 3.960 0.000 0.000 0.291 27 G HA3 0.716 4.676 3.960 0.000 0.000 0.291 27 G C -0.160 174.748 174.900 0.014 0.000 1.211 27 G CA 0.304 45.432 45.100 0.047 0.000 0.950 27 G HN 1.333 nan 8.290 nan 0.000 0.504 28 G N -1.720 107.158 108.800 0.129 0.000 2.608 28 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 28 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 28 G C -1.282 173.737 174.900 0.199 0.000 1.425 28 G CA -0.328 44.842 45.100 0.118 0.000 0.787 28 G HN 0.928 nan 8.290 nan 0.000 0.484 29 S N -0.660 115.151 115.700 0.184 0.000 2.541 29 S HA 0.538 5.009 4.470 0.000 0.000 0.280 29 S C -0.402 174.306 174.600 0.181 0.000 1.112 29 S CA -0.505 57.839 58.200 0.240 0.000 0.925 29 S CB 1.660 64.991 63.200 0.219 0.000 1.067 29 S HN 0.588 nan 8.310 nan 0.000 0.479 30 I N 3.133 123.823 120.570 0.199 0.000 2.452 30 I HA 0.115 4.285 4.170 0.000 0.000 0.287 30 I C 0.745 176.927 176.117 0.109 0.000 1.079 30 I CA 0.029 61.407 61.300 0.130 0.000 1.387 30 I CB 0.353 38.411 38.000 0.096 0.000 1.404 30 I HN 0.630 nan 8.210 nan 0.000 0.522 31 L N 4.802 126.085 121.223 0.100 0.000 2.269 31 L HA 0.131 4.471 4.340 0.000 0.000 0.200 31 L C 1.080 177.997 176.870 0.078 0.000 1.069 31 L CA 0.615 55.499 54.840 0.073 0.000 0.804 31 L CB -0.143 41.958 42.059 0.070 0.000 0.987 31 L HN 0.739 nan 8.230 nan 0.000 0.468 32 T N -5.133 109.495 114.554 0.124 0.000 2.716 32 T HA 0.541 4.891 4.350 0.000 0.000 0.286 32 T C 0.680 175.405 174.700 0.042 0.000 1.052 32 T CA -0.068 62.094 62.100 0.102 0.000 1.024 32 T CB 1.811 70.790 68.868 0.185 0.000 1.349 32 T HN -0.052 nan 8.240 nan 0.000 0.525 33 A N 0.417 123.237 122.820 0.001 0.000 2.125 33 A HA 0.031 4.351 4.320 0.000 0.000 0.219 33 A C 1.712 179.229 177.584 -0.112 0.000 1.156 33 A CA 1.110 53.108 52.037 -0.066 0.000 0.671 33 A CB -0.851 18.117 19.000 -0.054 0.000 0.794 33 A HN 0.755 nan 8.150 nan 0.000 0.459 34 N N -2.067 116.553 118.700 -0.133 0.000 2.181 34 N HA 0.232 4.972 4.740 0.000 0.000 0.207 34 N C -1.098 174.045 175.510 -0.611 0.000 1.182 34 N CA 0.250 53.065 53.050 -0.392 0.000 0.893 34 N CB 0.711 38.865 38.487 -0.555 0.000 1.032 34 N HN 0.358 nan 8.380 nan 0.000 0.513 35 F N 0.888 120.838 119.950 0.000 0.000 2.561 35 F HA 0.419 4.946 4.527 0.000 0.000 0.313 35 F C 0.080 175.893 175.800 0.020 0.000 1.126 35 F CA -1.288 56.722 58.000 0.016 0.000 0.918 35 F CB 1.705 40.704 39.000 -0.002 0.000 1.199 35 F HN -0.326 nan 8.300 nan 0.000 0.444 36 V N 1.587 121.639 119.914 0.230 0.000 2.864 36 V HA 0.701 4.821 4.120 0.000 0.000 0.314 36 V C -0.922 175.267 176.094 0.159 0.000 1.073 36 V CA -0.905 61.490 62.300 0.159 0.000 0.956 36 V CB 2.199 34.088 31.823 0.111 0.000 1.023 36 V HN 0.790 nan 8.190 nan 0.000 0.435 37 I N 2.141 122.787 120.570 0.127 0.000 2.474 37 I HA 0.769 4.939 4.170 0.000 0.000 0.294 37 I C -0.061 176.109 176.117 0.088 0.000 1.005 37 I CA 0.236 61.605 61.300 0.115 0.000 1.113 37 I CB 2.062 40.125 38.000 0.105 0.000 1.289 37 I HN 1.076 nan 8.210 nan 0.000 0.436 38 T N 4.547 119.139 114.554 0.063 0.000 2.654 38 T HA 0.731 5.081 4.350 0.000 0.000 0.289 38 T C -1.065 173.630 174.700 -0.007 0.000 1.062 38 T CA -0.254 61.854 62.100 0.014 0.000 1.041 38 T CB 1.402 70.248 68.868 -0.037 0.000 1.417 38 T HN 0.685 nan 8.240 nan 0.000 0.510 39 A N 0.397 123.177 122.820 -0.067 0.000 2.316 39 A HA 0.713 5.033 4.320 0.000 0.000 0.284 39 A C 1.470 178.912 177.584 -0.236 0.000 1.115 39 A CA 0.257 52.220 52.037 -0.123 0.000 0.812 39 A CB 0.201 19.127 19.000 -0.124 0.000 1.064 39 A HN 1.151 nan 8.150 nan 0.000 0.489 40 A N 0.842 123.413 122.820 -0.415 0.000 1.969 40 A HA -0.164 4.156 4.320 0.000 0.000 0.218 40 A C 1.970 179.157 177.584 -0.662 0.000 1.169 40 A CA 1.670 53.318 52.037 -0.648 0.000 0.635 40 A CB -0.684 17.672 19.000 -1.074 0.000 0.810 40 A HN 0.998 nan 8.150 nan 0.000 0.445 41 Q N -0.835 118.603 119.800 -0.604 0.000 2.368 41 Q HA -0.186 4.155 4.340 0.000 0.000 0.210 41 Q C 1.820 177.744 176.000 -0.127 0.000 0.982 41 Q CA 1.774 57.433 55.803 -0.240 0.000 0.884 41 Q CB -0.842 27.860 28.738 -0.060 0.000 0.933 41 Q HN 0.596 nan 8.270 nan 0.000 0.460 42 c N 0.209 118.709 118.600 -0.167 0.000 2.492 42 c HA 0.081 4.651 4.570 0.000 0.000 0.279 42 c C 2.204 176.229 174.090 -0.108 0.000 1.335 42 c CA 0.424 56.672 56.329 -0.135 0.000 1.734 42 c CB -0.132 42.279 42.510 -0.166 0.000 2.027 42 c HN 0.661 nan 8.230 nan 0.000 0.496 43 V N -2.703 117.140 119.914 -0.118 0.000 3.398 43 V HA 0.267 4.387 4.120 0.000 0.000 0.298 43 V C -0.174 175.880 176.094 -0.067 0.000 1.496 43 V CA 0.081 62.328 62.300 -0.087 0.000 1.044 43 V CB -0.535 31.235 31.823 -0.089 0.000 0.880 43 V HN 0.238 nan 8.190 nan 0.000 0.443 44 D N 2.345 122.707 120.400 -0.063 0.000 2.434 44 D HA 0.423 5.063 4.640 0.000 0.000 0.252 44 D C 1.488 177.800 176.300 0.021 0.000 1.185 44 D CA 2.065 56.064 54.000 -0.002 0.000 0.886 44 D CB 0.478 41.340 40.800 0.104 0.000 1.148 44 D HN 0.751 nan 8.370 nan 0.000 0.483 45 G N 2.764 111.569 108.800 0.009 0.000 2.148 45 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 45 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 45 G C 0.422 175.320 174.900 -0.003 0.000 0.981 45 G CA 0.461 45.566 45.100 0.008 0.000 0.670 45 G HN 0.633 nan 8.290 nan 0.000 0.528 46 T N 1.075 115.620 114.554 -0.015 0.000 2.829 46 T HA 0.689 5.039 4.350 0.000 0.000 0.282 46 T C 0.519 175.202 174.700 -0.028 0.000 0.990 46 T CA 0.293 62.382 62.100 -0.019 0.000 1.028 46 T CB 1.612 70.466 68.868 -0.023 0.000 0.951 46 T HN 0.988 nan 8.240 nan 0.000 0.460 47 K N 3.323 123.709 120.400 -0.023 0.000 2.448 47 K HA 0.250 4.570 4.320 0.000 0.000 0.278 47 K C -1.916 174.665 176.600 -0.031 0.000 1.009 47 K CA -1.234 55.036 56.287 -0.028 0.000 0.995 47 K CB -1.037 31.451 32.500 -0.020 0.000 0.917 47 K HN 0.415 nan 8.250 nan 0.000 0.481 48 P HA -0.184 nan 4.420 nan 0.000 0.219 48 P C 1.199 178.484 177.300 -0.025 0.000 1.146 48 P CA 1.771 64.849 63.100 -0.037 0.000 0.808 48 P CB 0.300 31.973 31.700 -0.046 0.000 0.779 49 S N -2.141 113.546 115.700 -0.022 0.000 2.561 49 S HA -0.023 4.447 4.470 0.000 0.000 0.225 49 S C 1.212 175.804 174.600 -0.014 0.000 0.977 49 S CA 0.589 58.780 58.200 -0.016 0.000 0.926 49 S CB -0.680 62.512 63.200 -0.014 0.000 0.769 49 S HN 0.093 nan 8.310 nan 0.000 0.533 50 D N 0.989 121.379 120.400 -0.016 0.000 2.342 50 D HA 0.366 5.006 4.640 0.000 0.000 0.221 50 D C -0.244 176.045 176.300 -0.018 0.000 1.101 50 D CA 0.148 54.139 54.000 -0.014 0.000 0.837 50 D CB 0.393 41.186 40.800 -0.012 0.000 0.938 50 D HN 0.447 nan 8.370 nan 0.000 0.508 51 I N 0.703 121.261 120.570 -0.020 0.000 2.498 51 I HA 0.138 4.308 4.170 0.000 0.000 0.290 51 I C -0.322 175.786 176.117 -0.015 0.000 1.032 51 I CA -0.469 60.815 61.300 -0.026 0.000 1.073 51 I CB 2.083 40.063 38.000 -0.033 0.000 1.251 51 I HN -0.250 nan 8.210 nan 0.000 0.426 52 S N 6.287 121.978 115.700 -0.014 0.000 2.542 52 S HA 0.689 5.159 4.470 0.000 0.000 0.293 52 S C -0.797 173.814 174.600 0.018 0.000 1.089 52 S CA -0.871 57.333 58.200 0.006 0.000 0.961 52 S CB 2.276 65.480 63.200 0.007 0.000 1.062 52 S HN 0.277 nan 8.310 nan 0.000 0.483 53 I N 2.575 123.179 120.570 0.057 0.000 2.354 53 I HA 0.343 4.513 4.170 0.000 0.000 0.292 53 I C -0.311 175.896 176.117 0.149 0.000 0.989 53 I CA -0.358 61.001 61.300 0.099 0.000 1.188 53 I CB 0.844 38.919 38.000 0.125 0.000 1.342 53 I HN 0.910 nan 8.210 nan 0.000 0.457 54 H N 7.564 126.644 119.070 0.017 0.000 2.551 54 H HA 0.552 5.108 4.556 0.000 0.000 0.321 54 H C -1.196 174.155 175.328 0.040 0.000 1.028 54 H CA -0.356 55.661 56.048 -0.051 0.000 1.215 54 H CB 0.771 30.462 29.762 -0.118 0.000 1.414 54 H HN 0.451 nan 8.280 nan 0.000 0.480 55 Y N 1.489 121.558 120.300 -0.384 0.000 2.634 55 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 55 Y C 0.845 176.591 175.900 -0.257 0.000 1.058 55 Y CA -1.420 56.545 58.100 -0.224 0.000 1.081 55 Y CB 0.886 39.301 38.460 -0.074 0.000 1.295 55 Y HN 0.760 nan 8.280 nan 0.000 0.487 56 G N 0.526 109.422 108.800 0.160 0.000 2.249 56 G HA2 -0.077 3.883 3.960 0.000 0.000 0.273 56 G HA3 -0.077 3.883 3.960 0.000 0.000 0.273 56 G C -0.228 174.660 174.900 -0.021 0.000 1.036 56 G CA 0.645 45.799 45.100 0.089 0.000 0.824 56 G HN 1.165 nan 8.290 nan 0.000 0.504 57 S N -1.692 114.000 115.700 -0.015 0.000 2.536 57 S HA 0.666 5.136 4.470 0.000 0.000 0.271 57 S C 1.147 175.845 174.600 0.163 0.000 1.134 57 S CA 0.608 58.836 58.200 0.047 0.000 0.897 57 S CB 1.434 64.682 63.200 0.080 0.000 1.094 57 S HN 0.583 nan 8.310 nan 0.000 0.473 58 S N 2.220 117.935 115.700 0.024 0.000 2.481 58 S HA 0.112 4.582 4.470 0.000 0.000 0.231 58 S C -0.113 174.611 174.600 0.206 0.000 0.996 58 S CA 0.767 58.973 58.200 0.010 0.000 0.942 58 S CB -0.324 62.709 63.200 -0.278 0.000 0.768 58 S HN 0.680 nan 8.310 nan 0.000 0.520 59 Y N 1.213 121.716 120.300 0.339 0.000 2.320 59 Y HA 0.401 4.951 4.550 0.000 0.000 0.324 59 Y C 1.454 177.331 175.900 -0.038 0.000 1.190 59 Y CA -1.484 56.754 58.100 0.230 0.000 1.215 59 Y CB 0.462 38.981 38.460 0.098 0.000 1.221 59 Y HN -0.154 nan 8.280 nan 0.000 0.486 60 R N 0.169 120.526 120.500 -0.238 0.000 2.081 60 R HA -0.130 4.210 4.340 0.000 0.000 0.235 60 R C 0.952 176.754 176.300 -0.830 0.000 1.131 60 R CA 2.167 57.637 56.100 -1.051 0.000 0.960 60 R CB -0.061 29.712 30.300 -0.879 0.000 0.856 60 R HN 0.940 nan 8.270 nan 0.000 0.436 61 T N -4.011 110.152 114.554 -0.652 0.000 3.087 61 T HA 0.144 4.494 4.350 0.000 0.000 0.283 61 T C 0.178 174.458 174.700 -0.699 0.000 0.956 61 T CA -0.009 61.600 62.100 -0.819 0.000 0.894 61 T CB 0.588 69.184 68.868 -0.454 0.000 1.160 61 T HN 0.238 nan 8.240 nan 0.000 0.532 62 T N -0.375 113.983 114.554 -0.326 0.000 2.916 62 T HA 0.602 4.952 4.350 0.000 0.000 0.292 62 T C -0.487 174.337 174.700 0.206 0.000 1.064 62 T CA -0.805 61.257 62.100 -0.065 0.000 1.011 62 T CB 1.922 70.700 68.868 -0.149 0.000 1.152 62 T HN -0.016 nan 8.240 nan 0.000 0.510 63 K N -0.856 119.629 120.400 0.142 0.000 3.341 63 K HA -0.144 4.176 4.320 0.000 0.000 0.305 63 K C 0.637 177.298 176.600 0.102 0.000 1.270 63 K CA 1.091 57.466 56.287 0.145 0.000 0.897 63 K CB -2.120 30.528 32.500 0.246 0.000 1.264 63 K HN 1.073 nan 8.250 nan 0.000 0.468 64 G N -0.206 108.640 108.800 0.076 0.000 3.175 64 G HA2 0.606 4.566 3.960 0.000 0.000 0.153 64 G HA3 0.606 4.566 3.960 0.000 0.000 0.153 64 G C -0.733 173.987 174.900 -0.300 0.000 1.216 64 G CA -0.092 44.851 45.100 -0.262 0.000 0.943 64 G HN 0.026 nan 8.290 nan 0.000 0.611 65 T N 0.261 114.438 114.554 -0.628 0.000 2.863 65 T HA 0.636 4.986 4.350 0.000 0.000 0.285 65 T C -0.698 173.677 174.700 -0.543 0.000 1.009 65 T CA -0.272 61.470 62.100 -0.596 0.000 0.989 65 T CB 1.686 70.028 68.868 -0.878 0.000 1.004 65 T HN 0.321 nan 8.240 nan 0.000 0.455 66 S N 1.698 117.275 115.700 -0.204 0.000 2.478 66 S HA 0.668 5.138 4.470 0.000 0.000 0.312 66 S C -0.472 174.122 174.600 -0.011 0.000 1.094 66 S CA -0.677 57.490 58.200 -0.054 0.000 1.081 66 S CB 1.079 64.294 63.200 0.024 0.000 1.007 66 S HN 0.515 nan 8.310 nan 0.000 0.475 67 V N 3.413 123.362 119.914 0.058 0.000 2.604 67 V HA 0.731 4.851 4.120 0.000 0.000 0.305 67 V C 0.696 176.819 176.094 0.049 0.000 1.043 67 V CA -0.912 61.433 62.300 0.076 0.000 0.888 67 V CB 1.237 33.147 31.823 0.145 0.000 0.995 67 V HN 0.995 nan 8.190 nan 0.000 0.429 68 M N 2.250 121.866 119.600 0.026 0.000 2.240 68 M HA 0.810 5.290 4.480 0.000 0.000 0.333 68 M C 0.549 176.853 176.300 0.008 0.000 1.110 68 M CA 0.158 55.465 55.300 0.011 0.000 1.173 68 M CB -0.333 32.268 32.600 0.002 0.000 1.458 68 M HN 1.286 nan 8.290 nan 0.000 0.458 69 A N 1.929 124.749 122.820 0.000 0.000 2.363 69 A HA 0.655 4.975 4.320 0.000 0.000 0.270 69 A C 1.079 178.655 177.584 -0.014 0.000 1.121 69 A CA 0.130 52.164 52.037 -0.004 0.000 0.800 69 A CB -0.162 18.834 19.000 -0.007 0.000 1.052 69 A HN 1.857 nan 8.150 nan 0.000 0.493 70 K N 1.987 122.377 120.400 -0.016 0.000 2.190 70 K HA 0.273 4.593 4.320 0.000 0.000 0.202 70 K C 0.640 177.218 176.600 -0.036 0.000 1.045 70 K CA 1.414 57.688 56.287 -0.021 0.000 0.976 70 K CB -0.003 32.485 32.500 -0.021 0.000 0.849 70 K HN 0.743 nan 8.250 nan 0.000 0.468 71 K N -0.693 119.686 120.400 -0.034 0.000 2.498 71 K HA 0.581 4.901 4.320 0.000 0.000 0.254 71 K C -1.868 174.638 176.600 -0.156 0.000 0.933 71 K CA -0.849 55.355 56.287 -0.140 0.000 0.806 71 K CB 2.247 34.625 32.500 -0.203 0.000 1.301 71 K HN 0.179 nan 8.250 nan 0.000 0.432 72 I N 2.476 122.887 120.570 -0.266 0.000 2.378 72 I HA 0.333 4.504 4.170 0.000 0.000 0.291 72 I C -1.680 174.246 176.117 -0.319 0.000 0.992 72 I CA -0.535 60.660 61.300 -0.175 0.000 1.154 72 I CB 0.590 38.530 38.000 -0.100 0.000 1.315 72 I HN 0.455 nan 8.210 nan 0.000 0.448 73 Y N 7.370 127.675 120.300 0.009 0.000 2.334 73 Y HA 0.645 5.195 4.550 0.000 0.000 0.336 73 Y C -0.222 175.619 175.900 -0.099 0.000 0.960 73 Y CA -0.549 57.540 58.100 -0.018 0.000 1.164 73 Y CB 1.221 39.690 38.460 0.015 0.000 1.155 73 Y HN 0.357 nan 8.280 nan 0.000 0.478 74 I N 3.716 124.279 120.570 -0.010 0.000 2.498 74 I HA 0.401 4.571 4.170 0.000 0.000 0.290 74 I C -1.056 174.984 176.117 -0.127 0.000 1.032 74 I CA -0.987 60.222 61.300 -0.152 0.000 1.073 74 I CB 2.060 39.984 38.000 -0.127 0.000 1.251 74 I HN 0.251 nan 8.210 nan 0.000 0.426 75 V N 7.143 126.908 119.914 -0.248 0.000 2.250 75 V HA 0.395 4.515 4.120 0.000 0.000 0.268 75 V C 0.075 176.114 176.094 -0.092 0.000 1.043 75 V CA -0.619 61.620 62.300 -0.102 0.000 0.814 75 V CB 0.295 32.130 31.823 0.021 0.000 1.072 75 V HN 0.798 nan 8.190 nan 0.000 0.451 76 R N 1.103 121.546 120.500 -0.096 0.000 3.531 76 R HA -0.217 4.123 4.340 0.000 0.000 0.280 76 R C -0.244 175.811 176.300 -0.409 0.000 1.130 76 R CA 0.281 56.252 56.100 -0.215 0.000 0.757 76 R CB -2.217 28.016 30.300 -0.112 0.000 1.218 76 R HN 0.759 nan 8.270 nan 0.000 0.454 77 Y N 2.627 122.709 120.300 -0.363 0.000 2.632 77 Y HA 0.018 4.568 4.550 0.000 0.000 0.329 77 Y C 0.416 176.125 175.900 -0.317 0.000 1.174 77 Y CA -0.011 57.910 58.100 -0.298 0.000 1.469 77 Y CB 0.354 38.697 38.460 -0.194 0.000 1.242 77 Y HN 0.090 nan 8.280 nan 0.000 0.540 78 H N 8.804 127.619 119.070 -0.425 0.000 2.673 78 H HA 0.217 4.773 4.556 0.000 0.000 0.293 78 H C -1.848 173.045 175.328 -0.725 0.000 1.065 78 H CA -2.377 53.392 56.048 -0.463 0.000 1.236 78 H CB 1.303 30.934 29.762 -0.219 0.000 1.389 78 H HN 0.530 nan 8.280 nan 0.000 0.481 79 P HA -0.177 nan 4.420 nan 0.000 0.216 79 P C 1.826 179.061 177.300 -0.108 0.000 1.150 79 P CA 0.587 63.384 63.100 -0.505 0.000 0.843 79 P CB 0.500 32.055 31.700 -0.242 0.000 0.787 80 L N -0.382 120.794 121.223 -0.079 0.000 2.012 80 L HA -0.144 4.196 4.340 0.000 0.000 0.210 80 L C 1.959 178.834 176.870 0.009 0.000 1.073 80 L CA 2.568 57.397 54.840 -0.018 0.000 0.748 80 L CB -1.322 40.697 42.059 -0.066 0.000 0.891 80 L HN 0.085 nan 8.230 nan 0.000 0.431 81 T N -5.164 109.378 114.554 -0.020 0.000 3.069 81 T HA 0.157 4.507 4.350 0.000 0.000 0.252 81 T C 0.922 175.750 174.700 0.213 0.000 1.053 81 T CA 0.104 62.178 62.100 -0.044 0.000 0.964 81 T CB -0.235 68.545 68.868 -0.148 0.000 1.005 81 T HN 0.241 nan 8.240 nan 0.000 0.532 82 M N 1.139 120.875 119.600 0.226 0.000 2.169 82 M HA -0.199 4.281 4.480 0.000 0.000 0.196 82 M C -0.139 176.329 176.300 0.281 0.000 0.355 82 M CA 0.487 55.964 55.300 0.296 0.000 0.396 82 M CB -1.451 31.349 32.600 0.333 0.000 1.125 82 M HN 0.502 nan 8.290 nan 0.000 0.939 83 Q N 0.877 120.746 119.800 0.114 0.000 2.293 83 Q HA 0.225 4.565 4.340 0.000 0.000 0.251 83 Q C 0.669 176.821 176.000 0.252 0.000 0.930 83 Q CA -0.513 55.304 55.803 0.024 0.000 0.893 83 Q CB 0.757 29.421 28.738 -0.124 0.000 1.215 83 Q HN 0.397 nan 8.270 nan 0.000 0.425 84 N N 1.833 120.767 118.700 0.390 0.000 2.756 84 N HA -0.201 4.539 4.740 0.000 0.000 0.248 84 N C -0.921 174.691 175.510 0.171 0.000 1.062 84 N CA 0.456 53.666 53.050 0.266 0.000 0.696 84 N CB -1.378 37.238 38.487 0.215 0.000 0.946 84 N HN 0.557 nan 8.380 nan 0.000 0.548 85 N N 1.083 119.909 118.700 0.210 0.000 3.245 85 N HA 0.139 4.880 4.740 0.000 0.000 0.296 85 N C -0.956 174.535 175.510 -0.032 0.000 1.254 85 N CA -0.166 52.892 53.050 0.013 0.000 1.190 85 N CB -0.398 38.148 38.487 0.097 0.000 1.460 85 N HN 0.479 nan 8.380 nan 0.000 0.538 86 Y N -1.222 118.922 120.300 -0.261 0.000 2.571 86 Y HA 0.811 5.361 4.550 0.000 0.000 0.341 86 Y C -1.453 174.340 175.900 -0.178 0.000 1.076 86 Y CA -1.630 56.343 58.100 -0.211 0.000 1.029 86 Y CB 0.765 39.104 38.460 -0.202 0.000 1.308 86 Y HN 0.126 nan 8.280 nan 0.000 0.461 87 A N 1.841 124.594 122.820 -0.113 0.000 2.449 87 A HA 0.773 5.094 4.320 0.000 0.000 0.302 87 A C -1.927 175.699 177.584 0.068 0.000 1.048 87 A CA -0.874 51.090 52.037 -0.123 0.000 0.708 87 A CB 1.665 20.585 19.000 -0.133 0.000 1.274 87 A HN 0.744 nan 8.150 nan 0.000 0.410 88 V N 2.764 122.758 119.914 0.132 0.000 2.435 88 V HA 0.457 4.577 4.120 0.000 0.000 0.290 88 V C -0.373 175.908 176.094 0.310 0.000 1.030 88 V CA -0.208 62.219 62.300 0.212 0.000 0.881 88 V CB 1.349 33.264 31.823 0.153 0.000 0.983 88 V HN 0.693 nan 8.190 nan 0.000 0.445 89 I N 3.685 124.425 120.570 0.283 0.000 2.362 89 I HA 0.416 4.586 4.170 0.000 0.000 0.289 89 I C 0.124 176.409 176.117 0.281 0.000 0.994 89 I CA -0.372 61.071 61.300 0.239 0.000 1.158 89 I CB 1.683 39.747 38.000 0.107 0.000 1.315 89 I HN 0.650 nan 8.210 nan 0.000 0.451 90 E N 5.263 125.629 120.200 0.276 0.000 2.229 90 E HA 0.243 4.593 4.350 0.000 0.000 0.283 90 E C -0.336 176.222 176.600 -0.069 0.000 1.030 90 E CA -0.578 55.820 56.400 -0.003 0.000 0.836 90 E CB 1.017 30.799 29.700 0.137 0.000 1.068 90 E HN 0.660 nan 8.360 nan 0.000 0.401 91 T N 1.159 115.617 114.554 -0.161 0.000 2.910 91 T HA 0.233 4.583 4.350 0.000 0.000 0.293 91 T C 1.315 175.969 174.700 -0.076 0.000 1.015 91 T CA -0.017 62.034 62.100 -0.082 0.000 1.094 91 T CB 1.558 70.384 68.868 -0.070 0.000 0.968 91 T HN 0.600 nan 8.240 nan 0.000 0.521 92 E N 0.998 121.179 120.200 -0.033 0.000 2.118 92 E HA 0.276 4.626 4.350 0.000 0.000 0.195 92 E C 1.172 177.756 176.600 -0.028 0.000 0.992 92 E CA 1.899 58.284 56.400 -0.025 0.000 0.804 92 E CB -0.729 28.966 29.700 -0.008 0.000 0.741 92 E HN 1.241 nan 8.360 nan 0.000 0.458 93 M N -0.872 118.715 119.600 -0.022 0.000 2.631 93 M HA 0.681 5.161 4.480 0.000 0.000 0.288 93 M C -2.931 173.350 176.300 -0.032 0.000 1.260 93 M CA -2.307 52.982 55.300 -0.018 0.000 0.842 93 M CB 1.505 34.110 32.600 0.009 0.000 1.743 93 M HN -0.065 nan 8.290 nan 0.000 0.461 94 P HA 0.451 nan 4.420 nan 0.000 0.266 94 P C -0.872 176.396 177.300 -0.053 0.000 1.195 94 P CA 0.006 63.071 63.100 -0.058 0.000 0.768 94 P CB 0.062 31.737 31.700 -0.041 0.000 0.838 95 I N 1.970 122.458 120.570 -0.137 0.000 2.416 95 I HA 0.007 4.177 4.170 0.000 0.000 0.288 95 I C 0.822 176.785 176.117 -0.257 0.000 1.051 95 I CA -0.268 60.839 61.300 -0.323 0.000 1.375 95 I CB 0.541 38.219 38.000 -0.536 0.000 1.407 95 I HN 0.031 nan 8.210 nan 0.000 0.516 96 K N 6.811 127.122 120.400 -0.148 0.000 2.021 96 K HA 0.140 4.460 4.320 0.000 0.000 0.238 96 K C -0.312 176.263 176.600 -0.042 0.000 1.149 96 K CA -0.505 55.784 56.287 0.004 0.000 1.105 96 K CB -0.915 31.685 32.500 0.168 0.000 1.246 96 K HN 0.253 nan 8.250 nan 0.000 0.307 97 L N 4.491 125.671 121.223 -0.072 0.000 2.456 97 L HA 0.166 4.506 4.340 0.000 0.000 0.277 97 L C 0.886 177.754 176.870 -0.002 0.000 1.124 97 L CA -0.030 54.781 54.840 -0.049 0.000 0.880 97 L CB -0.187 41.846 42.059 -0.043 0.000 1.192 97 L HN 0.642 nan 8.230 nan 0.000 0.463 98 D N 1.521 121.930 120.400 0.016 0.000 2.567 98 D HA 0.317 4.957 4.640 0.000 0.000 0.275 98 D C 0.607 176.921 176.300 0.023 0.000 1.195 98 D CA 0.215 54.229 54.000 0.024 0.000 1.087 98 D CB 0.411 41.231 40.800 0.034 0.000 1.165 98 D HN 0.300 nan 8.370 nan 0.000 0.609 99 D N -2.221 118.193 120.400 0.023 0.000 2.354 99 D HA 0.242 4.882 4.640 0.000 0.000 0.209 99 D C 1.550 177.865 176.300 0.024 0.000 1.015 99 D CA 1.223 55.238 54.000 0.024 0.000 0.867 99 D CB -0.244 40.568 40.800 0.020 0.000 0.933 99 D HN 0.529 nan 8.370 nan 0.000 0.520 100 K N -0.848 119.563 120.400 0.019 0.000 2.312 100 K HA 0.311 4.631 4.320 0.000 0.000 0.206 100 K C 2.148 178.747 176.600 -0.002 0.000 1.121 100 K CA 1.224 57.516 56.287 0.009 0.000 0.923 100 K CB -0.413 32.092 32.500 0.007 0.000 1.162 100 K HN 0.205 nan 8.250 nan 0.000 0.478 101 T N 0.094 114.654 114.554 0.011 0.000 2.990 101 T HA 0.190 4.540 4.350 0.000 0.000 0.250 101 T C -0.348 174.369 174.700 0.028 0.000 1.041 101 T CA 1.139 63.245 62.100 0.009 0.000 1.010 101 T CB 0.227 69.110 68.868 0.026 0.000 1.003 101 T HN 0.396 nan 8.240 nan 0.000 0.499 102 T N 2.378 116.957 114.554 0.041 0.000 3.050 102 T HA 0.539 4.889 4.350 0.000 0.000 0.310 102 T C -1.249 173.467 174.700 0.026 0.000 0.978 102 T CA -0.677 61.446 62.100 0.039 0.000 1.013 102 T CB 1.755 70.648 68.868 0.041 0.000 1.000 102 T HN 0.050 nan 8.240 nan 0.000 0.447 103 K N 1.519 121.958 120.400 0.066 0.000 2.523 103 K HA 0.700 5.020 4.320 0.000 0.000 0.257 103 K C -0.182 176.512 176.600 0.157 0.000 0.932 103 K CA -1.038 55.314 56.287 0.108 0.000 0.812 103 K CB 1.821 34.417 32.500 0.160 0.000 1.326 103 K HN 0.552 nan 8.250 nan 0.000 0.433 104 K N 1.659 122.121 120.400 0.103 0.000 2.414 104 K HA 0.191 4.511 4.320 0.000 0.000 0.272 104 K C -0.264 176.396 176.600 0.101 0.000 0.993 104 K CA 0.065 56.406 56.287 0.090 0.000 0.964 104 K CB 0.232 32.756 32.500 0.040 0.000 0.925 104 K HN 0.591 nan 8.250 nan 0.000 0.487 105 I N 0.875 121.461 120.570 0.026 0.000 2.441 105 I HA 0.275 4.445 4.170 0.000 0.000 0.295 105 I C -0.216 175.806 176.117 -0.158 0.000 0.994 105 I CA -0.529 60.665 61.300 -0.176 0.000 1.144 105 I CB 1.817 39.517 38.000 -0.498 0.000 1.314 105 I HN 0.716 nan 8.210 nan 0.000 0.445 106 E N 5.805 125.895 120.200 -0.183 0.000 2.392 106 E HA 0.132 4.482 4.350 0.000 0.000 0.264 106 E C -0.646 175.860 176.600 -0.156 0.000 1.024 106 E CA -0.415 55.899 56.400 -0.143 0.000 0.903 106 E CB 0.816 30.434 29.700 -0.137 0.000 0.963 106 E HN 0.399 nan 8.360 nan 0.000 0.432 107 L N 4.822 125.976 121.223 -0.115 0.000 2.439 107 L HA 0.204 4.544 4.340 0.000 0.000 0.269 107 L C -1.811 174.986 176.870 -0.121 0.000 1.179 107 L CA -1.387 53.391 54.840 -0.103 0.000 0.828 107 L CB -0.058 41.956 42.059 -0.076 0.000 1.106 107 L HN 0.376 nan 8.230 nan 0.000 0.467 108 P HA 0.213 nan 4.420 nan 0.000 0.278 108 P C -0.939 176.305 177.300 -0.093 0.000 1.266 108 P CA -0.586 62.422 63.100 -0.153 0.000 0.807 108 P CB 0.715 32.346 31.700 -0.115 0.000 1.094 109 S N 0.540 116.180 115.700 -0.100 0.000 2.573 109 S HA 0.045 4.515 4.470 0.000 0.000 0.277 109 S C 0.501 175.109 174.600 0.014 0.000 1.346 109 S CA -0.736 57.441 58.200 -0.038 0.000 1.034 109 S CB -0.291 62.893 63.200 -0.027 0.000 0.879 109 S HN 0.480 nan 8.310 nan 0.000 0.528 110 L N 3.488 124.706 121.223 -0.009 0.000 2.628 110 L HA 0.141 4.481 4.340 0.000 0.000 0.274 110 L C 0.615 177.484 176.870 -0.001 0.000 1.209 110 L CA 0.714 55.542 54.840 -0.020 0.000 0.930 110 L CB -0.967 41.066 42.059 -0.043 0.000 1.183 110 L HN 0.869 nan 8.230 nan 0.000 0.492 111 L N 3.595 124.812 121.223 -0.011 0.000 4.232 111 L HA -0.315 4.025 4.340 0.000 0.000 0.415 111 L C -0.098 176.786 176.870 0.023 0.000 1.168 111 L CA 0.318 55.154 54.840 -0.007 0.000 0.966 111 L CB -2.372 39.661 42.059 -0.044 0.000 2.052 111 L HN 0.723 nan 8.230 nan 0.000 0.887 112 Y N 1.973 122.243 120.300 -0.050 0.000 2.810 112 Y HA 0.179 4.729 4.550 0.000 0.000 0.332 112 Y C 0.566 176.422 175.900 -0.073 0.000 1.243 112 Y CA 0.641 58.699 58.100 -0.069 0.000 1.537 112 Y CB 0.466 38.875 38.460 -0.086 0.000 1.265 112 Y HN 0.105 nan 8.280 nan 0.000 0.572 113 D N 8.345 128.178 120.400 -0.945 0.000 2.473 113 D HA 0.311 4.952 4.640 0.000 0.000 0.253 113 D C -2.869 172.840 176.300 -0.986 0.000 1.233 113 D CA -2.006 51.568 54.000 -0.710 0.000 0.908 113 D CB 1.278 41.869 40.800 -0.349 0.000 1.170 113 D HN 0.271 nan 8.370 nan 0.000 0.558 114 P HA 0.100 nan 4.420 nan 0.000 0.265 114 P C -0.115 176.940 177.300 -0.407 0.000 1.193 114 P CA -0.167 62.535 63.100 -0.664 0.000 0.765 114 P CB 0.829 32.102 31.700 -0.712 0.000 0.823 115 E N 4.451 124.496 120.200 -0.257 0.000 2.354 115 E HA 0.227 4.577 4.350 0.000 0.000 0.269 115 E C -2.157 174.379 176.600 -0.107 0.000 1.036 115 E CA -2.145 54.161 56.400 -0.157 0.000 0.876 115 E CB -0.434 29.207 29.700 -0.099 0.000 1.009 115 E HN 0.307 nan 8.360 nan 0.000 0.416 116 P HA -0.034 nan 4.420 nan 0.000 0.264 116 P C -0.659 176.628 177.300 -0.021 0.000 1.183 116 P CA 0.673 63.755 63.100 -0.030 0.000 0.763 116 P CB 0.391 32.082 31.700 -0.016 0.000 0.807 117 D N -1.741 118.657 120.400 -0.004 0.000 2.911 117 D HA -0.125 4.515 4.640 0.000 0.000 0.199 117 D C 0.413 176.709 176.300 -0.007 0.000 1.041 117 D CA 1.692 55.692 54.000 0.000 0.000 1.013 117 D CB -1.638 39.162 40.800 -0.001 0.000 1.093 117 D HN 0.558 nan 8.370 nan 0.000 0.431 118 T N -2.188 112.353 114.554 -0.022 0.000 2.788 118 T HA 0.494 4.844 4.350 0.000 0.000 0.280 118 T C 0.386 175.077 174.700 -0.015 0.000 0.984 118 T CA -0.278 61.808 62.100 -0.023 0.000 0.972 118 T CB 2.340 71.185 68.868 -0.038 0.000 1.039 118 T HN 0.015 nan 8.240 nan 0.000 0.530 119 S N -0.284 115.410 115.700 -0.010 0.000 2.503 119 S HA 0.653 5.123 4.470 0.000 0.000 0.301 119 S C -0.671 173.931 174.600 0.004 0.000 1.087 119 S CA -0.744 57.464 58.200 0.013 0.000 1.042 119 S CB 0.787 63.999 63.200 0.019 0.000 1.043 119 S HN 1.093 nan 8.310 nan 0.000 0.489 120 V N 3.094 123.027 119.914 0.033 0.000 2.540 120 V HA 0.720 4.840 4.120 0.000 0.000 0.302 120 V C -0.618 175.530 176.094 0.090 0.000 1.035 120 V CA -1.096 61.211 62.300 0.013 0.000 0.873 120 V CB 1.290 33.071 31.823 -0.070 0.000 0.992 120 V HN 0.752 nan 8.190 nan 0.000 0.428 121 L N 6.005 127.280 121.223 0.087 0.000 2.315 121 L HA 0.671 5.011 4.340 0.000 0.000 0.283 121 L C -0.312 176.656 176.870 0.164 0.000 1.089 121 L CA 0.443 55.368 54.840 0.142 0.000 0.833 121 L CB 0.963 43.111 42.059 0.148 0.000 1.170 121 L HN 0.650 nan 8.230 nan 0.000 0.442 122 V N 4.576 124.613 119.914 0.205 0.000 2.555 122 V HA 0.779 4.899 4.120 0.000 0.000 0.302 122 V C -0.224 175.962 176.094 0.154 0.000 1.038 122 V CA -0.244 62.160 62.300 0.174 0.000 0.887 122 V CB 1.830 33.712 31.823 0.099 0.000 0.991 122 V HN 0.946 nan 8.190 nan 0.000 0.434 123 S N 2.312 118.070 115.700 0.097 0.000 2.549 123 S HA 1.015 5.485 4.470 0.000 0.000 0.280 123 S C -0.341 174.187 174.600 -0.120 0.000 1.109 123 S CA -0.102 58.074 58.200 -0.040 0.000 0.905 123 S CB 2.276 65.407 63.200 -0.116 0.000 1.081 123 S HN 1.587 nan 8.310 nan 0.000 0.477 124 G N 0.371 108.998 108.800 -0.288 0.000 2.321 124 G HA2 0.405 4.365 3.960 0.000 0.000 0.296 124 G HA3 0.405 4.365 3.960 0.000 0.000 0.296 124 G C -1.453 173.239 174.900 -0.345 0.000 1.287 124 G CA -0.744 44.174 45.100 -0.303 0.000 0.846 124 G HN 0.651 nan 8.290 nan 0.000 0.508 125 W N 1.230 122.638 121.300 0.179 0.000 2.771 125 W HA 0.403 5.063 4.660 0.000 0.000 0.412 125 W C 1.076 177.667 176.519 0.120 0.000 0.965 125 W CA -0.295 57.108 57.345 0.096 0.000 2.045 125 W CB 0.855 30.285 29.460 -0.051 0.000 1.176 125 W HN 0.817 nan 8.180 nan 0.000 0.634 126 G N 1.578 110.577 108.800 0.331 0.000 2.716 126 G HA2 0.144 4.105 3.960 0.000 0.000 0.251 126 G HA3 0.144 4.105 3.960 0.000 0.000 0.251 126 G C 0.478 175.533 174.900 0.258 0.000 1.224 126 G CA -0.247 45.043 45.100 0.318 0.000 0.891 126 G HN 0.035 nan 8.290 nan 0.000 0.561 127 S N -1.549 114.293 115.700 0.235 0.000 2.573 127 S HA 0.247 4.717 4.470 0.000 0.000 0.277 127 S C 1.162 175.811 174.600 0.081 0.000 1.346 127 S CA 0.373 58.656 58.200 0.137 0.000 1.034 127 S CB 1.282 64.539 63.200 0.096 0.000 0.879 127 S HN 1.108 nan 8.310 nan 0.000 0.528 128 T N -2.296 112.285 114.554 0.045 0.000 3.092 128 T HA 0.266 4.616 4.350 0.000 0.000 0.258 128 T C 0.211 174.891 174.700 -0.033 0.000 1.031 128 T CA -0.508 61.601 62.100 0.016 0.000 0.925 128 T CB -0.621 68.268 68.868 0.035 0.000 1.036 128 T HN 0.760 nan 8.240 nan 0.000 0.544 129 N N -0.489 118.181 118.700 -0.050 0.000 2.264 129 N HA 0.252 4.992 4.740 0.000 0.000 0.288 129 N C -0.555 174.918 175.510 -0.061 0.000 1.094 129 N CA -0.541 52.476 53.050 -0.055 0.000 0.817 129 N CB 1.476 39.968 38.487 0.009 0.000 1.604 129 N HN -0.122 nan 8.380 nan 0.000 0.473 130 F N 1.968 121.917 119.950 -0.003 0.000 2.202 130 F HA 0.006 4.533 4.527 0.000 0.000 0.301 130 F C 2.248 178.030 175.800 -0.029 0.000 1.082 130 F CA 1.024 59.004 58.000 -0.033 0.000 1.313 130 F CB 0.193 39.138 39.000 -0.091 0.000 1.024 130 F HN 0.457 nan 8.300 nan 0.000 0.495 131 K N -0.628 119.864 120.400 0.153 0.000 2.366 131 K HA 0.045 4.366 4.320 0.000 0.000 0.198 131 K C 0.838 177.448 176.600 0.017 0.000 1.044 131 K CA 0.378 56.706 56.287 0.067 0.000 0.973 131 K CB -0.080 32.446 32.500 0.043 0.000 0.767 131 K HN 0.106 nan 8.250 nan 0.000 0.475 132 S N 0.406 116.111 115.700 0.009 0.000 2.501 132 S HA 0.402 4.872 4.470 0.000 0.000 0.301 132 S C 0.625 175.181 174.600 -0.073 0.000 1.096 132 S CA -0.689 57.487 58.200 -0.040 0.000 1.063 132 S CB 0.997 64.178 63.200 -0.031 0.000 1.042 132 S HN 0.099 nan 8.310 nan 0.000 0.494 133 L N 2.645 123.768 121.223 -0.167 0.000 2.640 133 L HA 0.318 4.658 4.340 0.000 0.000 0.230 133 L C 0.387 177.077 176.870 -0.300 0.000 1.123 133 L CA 0.004 54.667 54.840 -0.296 0.000 0.900 133 L CB 0.022 41.736 42.059 -0.575 0.000 1.146 133 L HN 0.540 nan 8.230 nan 0.000 0.484 134 E N 0.466 120.524 120.200 -0.236 0.000 2.354 134 E HA 0.139 4.489 4.350 0.000 0.000 0.269 134 E C -0.820 175.667 176.600 -0.188 0.000 1.036 134 E CA -0.107 56.121 56.400 -0.286 0.000 0.876 134 E CB 0.641 30.256 29.700 -0.140 0.000 1.009 134 E HN -0.022 nan 8.360 nan 0.000 0.416 135 Y N 0.285 120.609 120.300 0.040 0.000 2.299 135 Y HA 0.067 4.617 4.550 0.000 0.000 0.335 135 Y C 1.292 177.207 175.900 0.024 0.000 1.287 135 Y CA -0.409 57.705 58.100 0.023 0.000 1.424 135 Y CB 0.489 38.888 38.460 -0.101 0.000 1.326 135 Y HN 0.262 nan 8.280 nan 0.000 0.567 136 S N 0.149 115.999 115.700 0.251 0.000 2.545 136 S HA 0.333 4.803 4.470 0.000 0.000 0.275 136 S C 1.239 175.980 174.600 0.235 0.000 1.299 136 S CA -0.145 58.175 58.200 0.200 0.000 1.048 136 S CB 0.548 63.857 63.200 0.182 0.000 0.938 136 S HN 0.926 nan 8.310 nan 0.000 0.496 137 G N 3.347 112.259 108.800 0.187 0.000 2.422 137 G HA2 0.007 3.967 3.960 0.000 0.000 0.218 137 G HA3 0.007 3.967 3.960 0.000 0.000 0.218 137 G C 0.062 175.199 174.900 0.396 0.000 1.140 137 G CA 0.356 45.580 45.100 0.207 0.000 0.775 137 G HN 0.708 nan 8.290 nan 0.000 0.545 138 D N -0.261 120.342 120.400 0.339 0.000 2.181 138 D HA 0.327 4.967 4.640 0.000 0.000 0.248 138 D C -0.298 176.079 176.300 0.128 0.000 1.020 138 D CA -0.715 53.447 54.000 0.269 0.000 0.891 138 D CB 2.465 43.343 40.800 0.130 0.000 1.187 138 D HN -0.030 nan 8.370 nan 0.000 0.443 139 L N 2.195 123.378 121.223 -0.067 0.000 2.462 139 L HA 0.114 4.454 4.340 0.000 0.000 0.272 139 L C -0.583 176.088 176.870 -0.332 0.000 1.166 139 L CA 0.432 54.913 54.840 -0.597 0.000 0.880 139 L CB -0.004 41.737 42.059 -0.531 0.000 1.142 139 L HN 0.212 nan 8.230 nan 0.000 0.473 140 M N 4.788 124.189 119.600 -0.332 0.000 2.598 140 M HA 0.487 4.967 4.480 0.000 0.000 0.317 140 M C -0.376 175.849 176.300 -0.125 0.000 1.179 140 M CA -0.434 54.777 55.300 -0.149 0.000 0.936 140 M CB 1.768 34.334 32.600 -0.057 0.000 1.713 140 M HN 0.725 nan 8.290 nan 0.000 0.460 141 E N 0.803 120.974 120.200 -0.048 0.000 2.369 141 E HA 0.930 5.281 4.350 0.000 0.000 0.270 141 E C -1.755 174.885 176.600 0.066 0.000 0.909 141 E CA -1.161 55.246 56.400 0.011 0.000 0.775 141 E CB 2.573 32.267 29.700 -0.010 0.000 1.270 141 E HN 0.725 nan 8.360 nan 0.000 0.445 142 A N 1.918 124.824 122.820 0.144 0.000 2.612 142 A HA 0.441 4.761 4.320 0.000 0.000 0.293 142 A C -1.462 176.236 177.584 0.190 0.000 1.075 142 A CA -0.974 51.137 52.037 0.124 0.000 0.680 142 A CB 1.593 20.650 19.000 0.095 0.000 1.279 142 A HN 0.620 nan 8.150 nan 0.000 0.411 143 N N 0.425 119.164 118.700 0.064 0.000 2.455 143 N HA 0.561 5.301 4.740 0.000 0.000 0.280 143 N C -1.649 173.868 175.510 0.011 0.000 1.055 143 N CA 0.416 53.524 53.050 0.096 0.000 0.961 143 N CB 0.862 39.368 38.487 0.033 0.000 1.121 143 N HN 0.475 nan 8.380 nan 0.000 0.476 144 F N 0.316 120.273 119.950 0.012 0.000 2.482 144 F HA 0.223 4.750 4.527 0.000 0.000 0.331 144 F C 0.732 176.535 175.800 0.006 0.000 1.115 144 F CA -0.737 57.277 58.000 0.023 0.000 0.955 144 F CB 1.652 40.680 39.000 0.047 0.000 1.136 144 F HN 0.140 nan 8.300 nan 0.000 0.452 145 T N 3.649 118.285 114.554 0.137 0.000 2.761 145 T HA 0.249 4.599 4.350 0.000 0.000 0.296 145 T C 0.070 174.848 174.700 0.130 0.000 0.934 145 T CA -0.513 61.642 62.100 0.092 0.000 1.091 145 T CB 0.726 69.621 68.868 0.044 0.000 0.896 145 T HN 0.213 nan 8.240 nan 0.000 0.515 146 V N 4.918 124.885 119.914 0.088 0.000 2.599 146 V HA 0.069 4.189 4.120 0.000 0.000 0.300 146 V C 0.489 176.640 176.094 0.094 0.000 1.034 146 V CA -0.071 62.288 62.300 0.097 0.000 1.115 146 V CB 0.413 32.224 31.823 -0.021 0.000 0.934 146 V HN 0.626 nan 8.190 nan 0.000 0.485 147 V N 4.010 124.006 119.914 0.137 0.000 2.483 147 V HA 0.239 4.359 4.120 0.000 0.000 0.295 147 V C 0.123 176.267 176.094 0.083 0.000 1.035 147 V CA -0.860 61.504 62.300 0.107 0.000 0.896 147 V CB 1.858 33.763 31.823 0.136 0.000 0.986 147 V HN 1.000 nan 8.190 nan 0.000 0.447 148 D N 2.736 123.166 120.400 0.049 0.000 2.586 148 D HA -0.058 4.582 4.640 0.000 0.000 0.234 148 D C 1.395 177.715 176.300 0.034 0.000 1.132 148 D CA 0.547 54.564 54.000 0.028 0.000 0.860 148 D CB 0.582 41.392 40.800 0.017 0.000 1.159 148 D HN 0.537 nan 8.370 nan 0.000 0.490 149 R N 2.687 123.200 120.500 0.022 0.000 2.103 149 R HA -0.230 4.110 4.340 0.000 0.000 0.242 149 R C 2.050 178.354 176.300 0.007 0.000 1.142 149 R CA 1.742 57.850 56.100 0.013 0.000 0.960 149 R CB -0.056 30.238 30.300 -0.009 0.000 0.858 149 R HN 0.319 nan 8.270 nan 0.000 0.439 150 K N -0.342 120.062 120.400 0.006 0.000 2.057 150 K HA -0.079 4.241 4.320 0.000 0.000 0.207 150 K C 2.120 178.728 176.600 0.013 0.000 1.049 150 K CA 1.747 58.039 56.287 0.008 0.000 0.931 150 K CB -0.655 31.848 32.500 0.005 0.000 0.714 150 K HN 0.459 nan 8.250 nan 0.000 0.440 151 S N -0.531 115.180 115.700 0.018 0.000 2.370 151 S HA -0.190 4.280 4.470 0.000 0.000 0.226 151 S C 2.211 176.827 174.600 0.028 0.000 1.033 151 S CA 1.775 59.989 58.200 0.022 0.000 1.011 151 S CB -0.985 62.233 63.200 0.029 0.000 0.852 151 S HN 0.728 nan 8.310 nan 0.000 0.457 152 C N 1.295 120.621 119.300 0.044 0.000 2.466 152 C HA 0.074 4.534 4.460 0.000 0.000 0.278 152 C C 2.588 177.625 174.990 0.078 0.000 1.288 152 C CA 1.376 60.440 59.018 0.075 0.000 1.722 152 C CB -1.592 26.200 27.740 0.087 0.000 2.017 152 C HN 0.818 nan 8.230 nan 0.000 0.488 153 E N 0.686 120.903 120.200 0.028 0.000 2.085 153 E HA -0.255 4.095 4.350 0.000 0.000 0.194 153 E C 2.225 178.848 176.600 0.039 0.000 0.994 153 E CA 1.827 58.244 56.400 0.028 0.000 0.801 153 E CB -0.293 29.413 29.700 0.011 0.000 0.743 153 E HN 0.893 nan 8.360 nan 0.000 0.453 154 E N 0.076 120.284 120.200 0.013 0.000 2.274 154 E HA -0.213 4.137 4.350 0.000 0.000 0.194 154 E C 2.020 178.593 176.600 -0.045 0.000 0.996 154 E CA 0.625 57.024 56.400 -0.002 0.000 0.840 154 E CB -0.190 29.511 29.700 0.001 0.000 0.772 154 E HN 0.393 nan 8.360 nan 0.000 0.491 155 Q N 0.102 119.844 119.800 -0.097 0.000 2.016 155 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 155 Q C 1.776 177.424 176.000 -0.588 0.000 0.978 155 Q CA 1.563 57.173 55.803 -0.322 0.000 0.833 155 Q CB -0.251 28.253 28.738 -0.391 0.000 0.895 155 Q HN 0.373 nan 8.270 nan 0.000 0.427 156 Y N 0.964 120.954 120.300 -0.517 0.000 2.274 156 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 156 Y C 2.356 178.211 175.900 -0.075 0.000 1.145 156 Y CA 1.355 59.266 58.100 -0.314 0.000 1.203 156 Y CB -0.065 38.345 38.460 -0.085 0.000 0.984 156 Y HN 0.006 nan 8.280 nan 0.000 0.533 157 K N 0.783 121.220 120.400 0.061 0.000 2.209 157 K HA -0.200 4.120 4.320 0.000 0.000 0.204 157 K C 1.682 178.312 176.600 0.050 0.000 1.048 157 K CA 1.436 57.756 56.287 0.055 0.000 0.940 157 K CB -0.213 32.305 32.500 0.031 0.000 0.729 157 K HN 0.376 nan 8.250 nan 0.000 0.451 158 Q N -0.178 119.643 119.800 0.035 0.000 2.234 158 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 158 Q C 1.208 177.272 176.000 0.107 0.000 0.980 158 Q CA 1.622 57.467 55.803 0.070 0.000 0.869 158 Q CB -0.219 28.572 28.738 0.088 0.000 0.912 158 Q HN 0.643 nan 8.270 nan 0.000 0.436 159 I N -4.529 116.127 120.570 0.144 0.000 3.833 159 I HA 0.260 4.430 4.170 0.000 0.000 0.328 159 I C -0.626 175.562 176.117 0.119 0.000 1.554 159 I CA -0.360 61.023 61.300 0.138 0.000 1.116 159 I CB 0.745 38.850 38.000 0.175 0.000 1.182 159 I HN -0.242 nan 8.210 nan 0.000 0.459 160 E N 0.320 120.576 120.200 0.094 0.000 2.586 160 E HA -0.258 4.092 4.350 0.000 0.000 0.259 160 E C 0.872 177.516 176.600 0.074 0.000 1.107 160 E CA 0.870 57.309 56.400 0.064 0.000 0.754 160 E CB -2.132 27.590 29.700 0.037 0.000 1.335 160 E HN 0.887 nan 8.360 nan 0.000 0.411 161 A N 0.018 122.935 122.820 0.162 0.000 2.500 161 A HA 0.212 4.532 4.320 0.000 0.000 0.267 161 A C 1.605 179.328 177.584 0.232 0.000 1.290 161 A CA 0.337 52.517 52.037 0.239 0.000 0.928 161 A CB 0.053 19.381 19.000 0.547 0.000 1.066 161 A HN 0.498 nan 8.150 nan 0.000 0.516 162 D N 1.448 121.918 120.400 0.117 0.000 2.310 162 D HA -0.258 4.382 4.640 0.000 0.000 0.212 162 D C 1.468 177.759 176.300 -0.015 0.000 0.965 162 D CA 1.175 55.219 54.000 0.073 0.000 0.879 162 D CB -0.311 40.518 40.800 0.049 0.000 0.921 162 D HN 0.705 nan 8.370 nan 0.000 0.510 163 K N 0.276 120.599 120.400 -0.127 0.000 2.281 163 K HA -0.209 4.112 4.320 0.000 0.000 0.203 163 K C 1.302 177.810 176.600 -0.154 0.000 1.046 163 K CA 0.903 57.069 56.287 -0.201 0.000 0.938 163 K CB -0.540 31.763 32.500 -0.329 0.000 0.737 163 K HN 0.134 nan 8.250 nan 0.000 0.458 164 Y N 1.375 121.682 120.300 0.012 0.000 2.519 164 Y HA 0.148 4.698 4.550 0.000 0.000 0.287 164 Y C 0.697 176.618 175.900 0.036 0.000 1.128 164 Y CA -0.381 57.724 58.100 0.008 0.000 1.282 164 Y CB 0.315 38.757 38.460 -0.029 0.000 1.027 164 Y HN -0.008 nan 8.280 nan 0.000 0.551 165 I N 1.269 121.905 120.570 0.111 0.000 2.330 165 I HA 0.246 4.416 4.170 0.000 0.000 0.289 165 I C -0.368 175.857 176.117 0.180 0.000 1.001 165 I CA -1.438 59.886 61.300 0.040 0.000 1.193 165 I CB -0.552 37.373 38.000 -0.124 0.000 1.345 165 I HN 0.145 nan 8.210 nan 0.000 0.461 166 Y N 2.822 123.083 120.300 -0.065 0.000 2.853 166 Y HA 0.466 5.016 4.550 0.000 0.000 0.326 166 Y C 0.104 175.939 175.900 -0.109 0.000 1.384 166 Y CA -0.992 57.068 58.100 -0.067 0.000 1.077 166 Y CB 0.580 39.009 38.460 -0.051 0.000 1.395 166 Y HN 0.252 nan 8.280 nan 0.000 0.451 167 D N 0.500 120.719 120.400 -0.301 0.000 2.264 167 D HA 0.002 4.642 4.640 0.000 0.000 0.208 167 D C 1.882 177.674 176.300 -0.847 0.000 0.966 167 D CA 1.580 55.331 54.000 -0.415 0.000 0.864 167 D CB -0.392 40.315 40.800 -0.154 0.000 0.933 167 D HN 0.875 nan 8.370 nan 0.000 0.499 168 G N 0.506 108.421 108.800 -1.475 0.000 2.848 168 G HA2 0.139 4.099 3.960 0.000 0.000 0.208 168 G HA3 0.139 4.099 3.960 0.000 0.000 0.208 168 G C 0.747 175.266 174.900 -0.633 0.000 1.152 168 G CA 0.469 44.827 45.100 -1.237 0.000 0.789 168 G HN 0.268 nan 8.290 nan 0.000 0.531 169 V N -2.426 117.036 119.914 -0.753 0.000 3.001 169 V HA 0.914 5.035 4.120 0.000 0.000 0.314 169 V C -0.688 175.331 176.094 -0.125 0.000 1.099 169 V CA -1.877 60.223 62.300 -0.334 0.000 0.989 169 V CB 1.710 33.353 31.823 -0.299 0.000 1.040 169 V HN 0.215 nan 8.190 nan 0.000 0.434 170 F N -0.210 119.709 119.950 -0.051 0.000 2.598 170 F HA 0.956 5.483 4.527 0.000 0.000 0.327 170 F C -0.356 175.501 175.800 0.096 0.000 1.057 170 F CA -1.078 56.908 58.000 -0.023 0.000 0.957 170 F CB 1.064 40.035 39.000 -0.048 0.000 1.278 170 F HN 0.651 nan 8.300 nan 0.000 0.484 171 C N 1.881 121.349 119.300 0.279 0.000 2.411 171 C HA 0.970 5.430 4.460 0.000 0.000 0.330 171 C C -0.068 175.150 174.990 0.379 0.000 1.224 171 C CA -0.366 58.806 59.018 0.258 0.000 1.770 171 C CB 0.456 28.301 27.740 0.175 0.000 2.297 171 C HN 1.108 nan 8.230 nan 0.000 0.507 172 A N 1.477 124.560 122.820 0.439 0.000 2.517 172 A HA 0.880 5.200 4.320 0.000 0.000 0.297 172 A C -0.534 177.380 177.584 0.551 0.000 1.050 172 A CA -0.105 52.185 52.037 0.421 0.000 0.694 172 A CB 1.145 20.317 19.000 0.286 0.000 1.277 172 A HN 1.291 nan 8.150 nan 0.000 0.400 173 G N 0.110 109.155 108.800 0.408 0.000 2.448 173 G HA2 0.595 4.555 3.960 0.000 0.000 0.324 173 G HA3 0.595 4.555 3.960 0.000 0.000 0.324 173 G C 0.440 175.373 174.900 0.055 0.000 1.203 173 G CA 0.131 45.421 45.100 0.315 0.000 0.954 173 G HN 1.220 nan 8.290 nan 0.000 0.480 174 G N -0.385 108.213 108.800 -0.338 0.000 3.107 174 G HA2 0.517 4.477 3.960 0.000 0.000 0.155 174 G HA3 0.517 4.477 3.960 0.000 0.000 0.155 174 G C 0.396 175.068 174.900 -0.380 0.000 1.875 174 G CA 1.096 45.774 45.100 -0.703 0.000 1.004 174 G HN 1.010 nan 8.290 nan 0.000 0.480 179 T N 0.934 115.258 114.554 -0.384 0.000 2.792 179 T HA 0.745 5.095 4.350 0.000 0.000 0.280 179 T C -1.390 172.896 174.700 -0.690 0.000 0.990 179 T CA -0.250 61.602 62.100 -0.414 0.000 0.960 179 T CB 0.440 69.022 68.868 -0.476 0.000 0.939 179 T HN 0.331 nan 8.240 nan 0.000 0.439 180 Y N 1.172 121.479 120.300 0.012 0.000 2.571 180 Y HA 0.456 5.006 4.550 0.000 0.000 0.341 180 Y C -0.081 176.045 175.900 0.377 0.000 1.076 180 Y CA -1.582 56.657 58.100 0.231 0.000 1.029 180 Y CB 1.028 39.555 38.460 0.111 0.000 1.308 180 Y HN 0.363 nan 8.280 nan 0.000 0.461 181 I N 2.418 123.350 120.570 0.603 0.000 2.618 181 I HA 0.171 4.341 4.170 0.000 0.000 0.284 181 I C 0.806 177.132 176.117 0.350 0.000 1.146 181 I CA 0.561 62.089 61.300 0.379 0.000 1.425 181 I CB 0.025 38.145 38.000 0.199 0.000 1.383 181 I HN 0.805 nan 8.210 nan 0.000 0.562 182 G N 5.551 114.529 108.800 0.295 0.000 2.509 182 G HA2 0.300 4.260 3.960 0.000 0.000 0.328 182 G HA3 0.300 4.260 3.960 0.000 0.000 0.328 182 G C -1.113 173.945 174.900 0.264 0.000 1.194 182 G CA -0.542 44.724 45.100 0.276 0.000 0.967 182 G HN 0.485 nan 8.290 nan 0.000 0.488 183 Y N 0.312 120.630 120.300 0.030 0.000 2.721 183 Y HA 0.319 4.869 4.550 0.000 0.000 0.329 183 Y C 1.419 177.349 175.900 0.049 0.000 1.211 183 Y CA 1.769 59.694 58.100 -0.291 0.000 1.512 183 Y CB 0.661 38.991 38.460 -0.216 0.000 1.249 183 Y HN 1.152 nan 8.280 nan 0.000 0.549 184 G N 4.023 112.628 108.800 -0.325 0.000 2.179 184 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 184 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 184 G C 0.637 175.609 174.900 0.120 0.000 0.990 184 G CA 0.245 45.399 45.100 0.091 0.000 0.646 184 G HN 0.616 nan 8.290 nan 0.000 0.517 185 D N 0.940 121.375 120.400 0.058 0.000 2.339 185 D HA 0.405 5.045 4.640 0.000 0.000 0.217 185 D C 1.652 177.972 176.300 0.034 0.000 1.050 185 D CA 0.784 54.846 54.000 0.104 0.000 0.856 185 D CB 0.287 41.172 40.800 0.141 0.000 0.922 185 D HN 0.795 nan 8.370 nan 0.000 0.518 186 A N -0.091 122.713 122.820 -0.026 0.000 2.540 186 A HA 0.407 4.727 4.320 0.000 0.000 0.239 186 A C 1.584 179.131 177.584 -0.061 0.000 1.061 186 A CA 0.887 52.896 52.037 -0.047 0.000 0.758 186 A CB 0.106 19.068 19.000 -0.064 0.000 0.991 186 A HN 0.333 nan 8.150 nan 0.000 0.502 187 G N 1.885 110.657 108.800 -0.046 0.000 2.217 187 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 187 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 187 G C -0.009 174.921 174.900 0.049 0.000 0.990 187 G CA 0.332 45.421 45.100 -0.017 0.000 0.627 187 G HN 0.870 nan 8.290 nan 0.000 0.522 188 D N 2.849 123.289 120.400 0.068 0.000 2.488 188 D HA 0.378 5.018 4.640 0.000 0.000 0.238 188 D C -1.569 174.828 176.300 0.163 0.000 1.138 188 D CA -0.561 53.515 54.000 0.125 0.000 0.873 188 D CB 0.957 41.826 40.800 0.115 0.000 1.183 188 D HN 0.255 nan 8.370 nan 0.000 0.458 189 P HA 0.174 nan 4.420 nan 0.000 0.271 189 P C -1.310 176.110 177.300 0.201 0.000 1.216 189 P CA -0.430 62.799 63.100 0.214 0.000 0.771 189 P CB 0.839 32.741 31.700 0.336 0.000 0.864 190 A N 3.703 126.618 122.820 0.157 0.000 2.304 190 A HA 0.564 4.884 4.320 0.000 0.000 0.314 190 A C -0.516 177.092 177.584 0.040 0.000 1.187 190 A CA -0.631 51.457 52.037 0.085 0.000 0.810 190 A CB 0.789 19.786 19.000 -0.005 0.000 1.183 190 A HN 0.337 nan 8.150 nan 0.000 0.487 191 V N 2.753 122.678 119.914 0.018 0.000 2.628 191 V HA 0.508 4.628 4.120 0.000 0.000 0.306 191 V C -0.210 175.843 176.094 -0.070 0.000 1.045 191 V CA -0.460 61.794 62.300 -0.077 0.000 0.905 191 V CB 1.724 33.479 31.823 -0.114 0.000 0.997 191 V HN 0.951 nan 8.190 nan 0.000 0.436 192 Q N 2.354 122.076 119.800 -0.130 0.000 2.274 192 Q HA 0.407 4.747 4.340 0.000 0.000 0.268 192 Q C -0.389 175.515 176.000 -0.160 0.000 1.015 192 Q CA -0.641 55.092 55.803 -0.117 0.000 0.775 192 Q CB 1.612 30.282 28.738 -0.114 0.000 1.256 192 Q HN 0.863 nan 8.270 nan 0.000 0.442 193 N N 1.656 120.289 118.700 -0.111 0.000 2.686 193 N HA -0.287 4.453 4.740 0.000 0.000 0.261 193 N C 0.520 175.937 175.510 -0.155 0.000 1.001 193 N CA 0.368 53.352 53.050 -0.111 0.000 0.764 193 N CB -0.686 37.735 38.487 -0.111 0.000 0.898 193 N HN 1.107 nan 8.380 nan 0.000 0.544 194 G N -0.780 107.910 108.800 -0.182 0.000 2.166 194 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 194 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 194 G C 0.225 174.919 174.900 -0.343 0.000 0.986 194 G CA 0.962 45.902 45.100 -0.266 0.000 0.683 194 G HN 0.944 nan 8.290 nan 0.000 0.527 195 T N -2.492 111.866 114.554 -0.327 0.000 2.885 195 T HA 0.661 5.011 4.350 0.000 0.000 0.285 195 T C -0.155 174.355 174.700 -0.316 0.000 1.019 195 T CA -0.882 61.029 62.100 -0.316 0.000 1.010 195 T CB 2.368 71.062 68.868 -0.289 0.000 1.022 195 T HN 0.912 nan 8.240 nan 0.000 0.466 196 L N 4.848 125.904 121.223 -0.278 0.000 2.363 196 L HA 0.366 4.706 4.340 0.000 0.000 0.286 196 L C 1.159 177.985 176.870 -0.073 0.000 1.106 196 L CA 0.015 54.741 54.840 -0.190 0.000 0.859 196 L CB 0.277 42.239 42.059 -0.162 0.000 1.223 196 L HN 0.749 nan 8.230 nan 0.000 0.446 197 V N 1.921 121.824 119.914 -0.019 0.000 3.174 197 V HA 0.580 4.701 4.120 0.000 0.000 0.254 197 V C 0.786 177.058 176.094 0.297 0.000 1.120 197 V CA 0.738 63.093 62.300 0.091 0.000 1.114 197 V CB -0.423 31.425 31.823 0.043 0.000 0.756 197 V HN 0.704 nan 8.190 nan 0.000 0.467 198 G N -0.669 108.319 108.800 0.313 0.000 2.659 198 G HA2 0.610 4.570 3.960 0.000 0.000 0.296 198 G HA3 0.610 4.570 3.960 0.000 0.000 0.296 198 G C -1.784 173.261 174.900 0.241 0.000 1.369 198 G CA -0.488 44.861 45.100 0.415 0.000 0.937 198 G HN 0.219 nan 8.290 nan 0.000 0.485 199 V N 1.144 121.175 119.914 0.195 0.000 2.443 199 V HA 0.652 4.772 4.120 0.000 0.000 0.293 199 V C 0.730 176.871 176.094 0.078 0.000 1.021 199 V CA -0.776 61.605 62.300 0.136 0.000 0.848 199 V CB 1.043 32.912 31.823 0.076 0.000 0.998 199 V HN 1.224 nan 8.190 nan 0.000 0.424 200 A N 4.243 127.098 122.820 0.059 0.000 2.498 200 A HA 0.592 4.912 4.320 0.000 0.000 0.239 200 A C 0.675 178.109 177.584 -0.249 0.000 1.068 200 A CA 0.528 52.383 52.037 -0.302 0.000 0.766 200 A CB 0.275 19.124 19.000 -0.251 0.000 1.003 200 A HN 1.206 nan 8.150 nan 0.000 0.497 201 S N 0.908 116.393 115.700 -0.358 0.000 2.689 201 S HA 0.702 5.172 4.470 0.000 0.000 0.306 201 S C -0.958 173.579 174.600 -0.105 0.000 1.104 201 S CA -0.541 57.553 58.200 -0.177 0.000 0.973 201 S CB 1.274 64.380 63.200 -0.157 0.000 1.121 201 S HN 1.015 nan 8.310 nan 0.000 0.523 202 Y N 0.833 121.048 120.300 -0.143 0.000 2.327 202 Y HA 0.603 5.153 4.550 0.000 0.000 0.325 202 Y C -1.353 174.511 175.900 -0.061 0.000 0.999 202 Y CA -0.896 57.153 58.100 -0.086 0.000 1.195 202 Y CB 0.960 39.386 38.460 -0.057 0.000 1.132 202 Y HN 0.717 nan 8.280 nan 0.000 0.455 203 I N 5.565 125.919 120.570 -0.360 0.000 2.307 203 I HA 0.246 4.416 4.170 0.000 0.000 0.289 203 I C 0.149 176.089 176.117 -0.295 0.000 1.021 203 I CA -0.481 60.646 61.300 -0.289 0.000 1.224 203 I CB 1.187 38.947 38.000 -0.399 0.000 1.376 203 I HN 0.563 nan 8.210 nan 0.000 0.470 204 S N 4.719 120.393 115.700 -0.044 0.000 2.552 204 S HA 0.174 4.644 4.470 0.000 0.000 0.289 204 S C 1.229 175.833 174.600 0.008 0.000 1.304 204 S CA 0.703 58.949 58.200 0.076 0.000 1.063 204 S CB 0.536 63.858 63.200 0.204 0.000 0.848 204 S HN 1.016 nan 8.310 nan 0.000 0.499 205 S N 1.519 117.222 115.700 0.006 0.000 3.561 205 S HA -0.158 4.312 4.470 0.000 0.000 0.318 205 S C 0.368 174.933 174.600 -0.059 0.000 1.181 205 S CA 0.903 59.096 58.200 -0.011 0.000 0.916 205 S CB -1.585 61.629 63.200 0.024 0.000 0.966 205 S HN 0.503 nan 8.310 nan 0.000 0.550 206 M N 0.951 120.489 119.600 -0.104 0.000 2.211 206 M HA 0.351 4.831 4.480 0.000 0.000 0.356 206 M C -2.182 173.950 176.300 -0.280 0.000 1.216 206 M CA -2.333 52.878 55.300 -0.149 0.000 1.134 206 M CB -0.059 32.503 32.600 -0.064 0.000 1.564 206 M HN 0.072 nan 8.290 nan 0.000 0.463 207 P HA 0.058 nan 4.420 nan 0.000 0.262 207 P C 0.365 177.406 177.300 -0.432 0.000 1.182 207 P CA 0.261 62.984 63.100 -0.629 0.000 0.761 207 P CB 0.362 31.363 31.700 -1.166 0.000 0.795 208 S N 2.249 117.812 115.700 -0.228 0.000 2.400 208 S HA -0.172 4.298 4.470 0.000 0.000 0.232 208 S C 1.536 176.250 174.600 0.190 0.000 1.025 208 S CA 1.204 59.401 58.200 -0.005 0.000 0.993 208 S CB -0.426 62.663 63.200 -0.185 0.000 0.808 208 S HN 0.689 nan 8.310 nan 0.000 0.478 209 E N 0.711 120.940 120.200 0.048 0.000 2.338 209 E HA -0.077 4.273 4.350 0.000 0.000 0.197 209 E C -0.229 176.574 176.600 0.339 0.000 1.007 209 E CA 0.386 56.910 56.400 0.207 0.000 0.849 209 E CB -0.347 29.418 29.700 0.107 0.000 0.774 209 E HN 0.344 nan 8.360 nan 0.000 0.506 210 F N 2.622 122.612 119.950 0.066 0.000 2.459 210 F HA 0.315 4.842 4.527 0.000 0.000 0.346 210 F C -1.715 174.203 175.800 0.197 0.000 1.128 210 F CA -3.423 54.598 58.000 0.036 0.000 1.268 210 F CB -0.408 38.429 39.000 -0.271 0.000 1.161 210 F HN -0.184 nan 8.300 nan 0.000 0.583 211 P HA 0.049 nan 4.420 nan 0.000 0.267 211 P C -0.447 177.110 177.300 0.429 0.000 1.200 211 P CA 0.101 63.442 63.100 0.402 0.000 0.772 211 P CB 0.463 32.363 31.700 0.334 0.000 0.855 212 S N 0.557 116.480 115.700 0.372 0.000 2.614 212 S HA 0.295 4.765 4.470 0.000 0.000 0.265 212 S C -0.027 174.579 174.600 0.011 0.000 1.303 212 S CA -0.511 57.782 58.200 0.155 0.000 1.000 212 S CB 0.457 63.669 63.200 0.021 0.000 0.935 212 S HN 0.153 nan 8.310 nan 0.000 0.551 213 V N 2.597 122.338 119.914 -0.289 0.000 2.417 213 V HA 0.513 4.633 4.120 0.000 0.000 0.291 213 V C -1.107 174.619 176.094 -0.613 0.000 1.024 213 V CA -0.436 61.685 62.300 -0.299 0.000 0.861 213 V CB 0.661 32.350 31.823 -0.222 0.000 0.985 213 V HN 0.718 nan 8.190 nan 0.000 0.436 214 F N 3.851 123.491 119.950 -0.516 0.000 2.529 214 F HA 0.524 5.051 4.527 0.000 0.000 0.320 214 F C -0.036 175.443 175.800 -0.535 0.000 1.118 214 F CA -0.866 56.751 58.000 -0.639 0.000 0.915 214 F CB 1.853 40.128 39.000 -1.209 0.000 1.161 214 F HN 0.324 nan 8.300 nan 0.000 0.445 215 L N 4.480 125.649 121.223 -0.091 0.000 2.601 215 L HA 0.064 4.404 4.340 0.000 0.000 0.277 215 L C 0.660 177.605 176.870 0.124 0.000 1.219 215 L CA 0.397 55.248 54.840 0.019 0.000 0.915 215 L CB 0.141 42.223 42.059 0.038 0.000 1.160 215 L HN 0.570 nan 8.230 nan 0.000 0.494 216 R N 4.482 125.105 120.500 0.203 0.000 2.325 216 R HA 0.111 4.451 4.340 0.000 0.000 0.323 216 R C 0.735 177.223 176.300 0.314 0.000 1.177 216 R CA -0.193 56.115 56.100 0.346 0.000 1.018 216 R CB 0.467 30.893 30.300 0.211 0.000 1.070 216 R HN 0.800 nan 8.270 nan 0.000 0.495 217 V N 4.206 124.281 119.914 0.268 0.000 2.392 217 V HA -0.216 3.904 4.120 0.000 0.000 0.249 217 V C 2.379 178.561 176.094 0.146 0.000 1.059 217 V CA 2.262 64.664 62.300 0.169 0.000 1.051 217 V CB -0.580 31.300 31.823 0.095 0.000 0.658 217 V HN 0.957 nan 8.190 nan 0.000 0.455 218 G N -1.417 107.474 108.800 0.152 0.000 2.503 218 G HA2 -0.372 3.588 3.960 0.000 0.000 0.221 218 G HA3 -0.372 3.588 3.960 0.000 0.000 0.221 218 G C 1.535 176.463 174.900 0.047 0.000 1.131 218 G CA 1.276 46.440 45.100 0.107 0.000 0.756 218 G HN 0.603 nan 8.290 nan 0.000 0.572 219 Y N -0.147 120.086 120.300 -0.112 0.000 2.352 219 Y HA -0.010 4.541 4.550 0.000 0.000 0.292 219 Y C 1.456 177.057 175.900 -0.498 0.000 1.136 219 Y CA 1.143 59.039 58.100 -0.340 0.000 1.227 219 Y CB 0.201 38.365 38.460 -0.493 0.000 0.991 219 Y HN 0.285 nan 8.280 nan 0.000 0.545 220 Y N -2.730 117.577 120.300 0.010 0.000 2.612 220 Y HA 0.167 4.717 4.550 0.000 0.000 0.250 220 Y C 1.680 177.496 175.900 -0.140 0.000 1.175 220 Y CA -0.290 57.745 58.100 -0.108 0.000 1.205 220 Y CB -0.105 38.145 38.460 -0.350 0.000 1.201 220 Y HN -0.166 nan 8.280 nan 0.000 0.532 221 V N 0.082 119.993 119.914 -0.006 0.000 2.324 221 V HA -0.334 3.786 4.120 0.000 0.000 0.250 221 V C 2.273 178.345 176.094 -0.038 0.000 1.060 221 V CA 1.885 64.167 62.300 -0.031 0.000 1.042 221 V CB -0.434 31.366 31.823 -0.038 0.000 0.650 221 V HN 0.369 nan 8.190 nan 0.000 0.450 222 L N 0.053 121.249 121.223 -0.045 0.000 2.079 222 L HA -0.185 4.155 4.340 0.000 0.000 0.210 222 L C 2.191 179.055 176.870 -0.010 0.000 1.081 222 L CA 2.033 56.849 54.840 -0.040 0.000 0.752 222 L CB -0.877 41.146 42.059 -0.059 0.000 0.896 222 L HN 0.412 nan 8.230 nan 0.000 0.433 223 D N -0.824 119.603 120.400 0.045 0.000 2.123 223 D HA -0.146 4.494 4.640 0.000 0.000 0.200 223 D C 2.314 178.646 176.300 0.054 0.000 0.976 223 D CA 1.552 55.615 54.000 0.105 0.000 0.831 223 D CB 0.067 41.037 40.800 0.283 0.000 0.974 223 D HN 0.383 nan 8.370 nan 0.000 0.469 224 I N 1.293 121.877 120.570 0.022 0.000 2.226 224 I HA -0.253 3.917 4.170 0.000 0.000 0.245 224 I C 2.417 178.450 176.117 -0.141 0.000 1.100 224 I CA 1.212 62.483 61.300 -0.048 0.000 1.374 224 I CB -0.115 37.847 38.000 -0.062 0.000 1.057 224 I HN -0.113 nan 8.210 nan 0.000 0.413 225 K N 0.439 120.774 120.400 -0.108 0.000 2.057 225 K HA -0.179 4.141 4.320 0.000 0.000 0.207 225 K C 1.754 178.269 176.600 -0.143 0.000 1.049 225 K CA 1.532 57.743 56.287 -0.127 0.000 0.931 225 K CB -0.196 32.253 32.500 -0.085 0.000 0.714 225 K HN 0.228 nan 8.250 nan 0.000 0.440 226 D N 1.047 121.384 120.400 -0.104 0.000 2.104 226 D HA -0.162 4.478 4.640 0.000 0.000 0.194 226 D C 1.839 178.035 176.300 -0.173 0.000 0.994 226 D CA 1.114 55.055 54.000 -0.097 0.000 0.830 226 D CB -0.205 40.569 40.800 -0.043 0.000 0.959 226 D HN 0.161 nan 8.370 nan 0.000 0.452 227 I N 0.474 120.897 120.570 -0.245 0.000 2.179 227 I HA -0.242 3.928 4.170 0.000 0.000 0.242 227 I C 2.380 178.083 176.117 -0.690 0.000 1.088 227 I CA 0.821 61.837 61.300 -0.474 0.000 1.357 227 I CB -0.170 37.534 38.000 -0.494 0.000 1.051 227 I HN -0.026 nan 8.210 nan 0.000 0.409 228 I N 0.521 120.660 120.570 -0.719 0.000 2.226 228 I HA -0.268 3.902 4.170 0.000 0.000 0.245 228 I C 2.554 178.456 176.117 -0.357 0.000 1.100 228 I CA 1.688 62.447 61.300 -0.901 0.000 1.374 228 I CB -0.411 37.193 38.000 -0.659 0.000 1.057 228 I HN 0.298 nan 8.210 nan 0.000 0.413 229 S N 0.619 116.185 115.700 -0.224 0.000 2.603 229 S HA 0.089 4.560 4.470 0.000 0.000 0.229 229 S C 1.585 176.148 174.600 -0.063 0.000 0.972 229 S CA 0.445 58.587 58.200 -0.098 0.000 0.935 229 S CB -0.197 62.958 63.200 -0.077 0.000 0.769 229 S HN 0.668 nan 8.310 nan 0.000 0.536 230 G N 1.274 110.013 108.800 -0.101 0.000 2.149 230 G HA2 -0.230 3.730 3.960 0.000 0.000 0.235 230 G HA3 -0.230 3.730 3.960 0.000 0.000 0.235 230 G C 0.342 175.238 174.900 -0.008 0.000 1.018 230 G CA 0.291 45.375 45.100 -0.027 0.000 0.728 230 G HN 0.564 nan 8.290 nan 0.000 0.508 231 K N -0.620 119.755 120.400 -0.041 0.000 2.397 231 K HA 0.435 4.755 4.320 0.000 0.000 0.202 231 K C 0.234 176.843 176.600 0.015 0.000 1.022 231 K CA 0.129 56.411 56.287 -0.008 0.000 1.141 231 K CB 1.297 33.785 32.500 -0.019 0.000 0.857 231 K HN 0.267 nan 8.250 nan 0.000 0.514 232 V N 1.438 121.369 119.914 0.030 0.000 2.709 232 V HA 0.320 4.440 4.120 0.000 0.000 0.308 232 V C -0.230 176.007 176.094 0.238 0.000 1.062 232 V CA -1.181 61.178 62.300 0.098 0.000 0.901 232 V CB 1.536 33.402 31.823 0.070 0.000 1.003 232 V HN 0.114 nan 8.190 nan 0.000 0.425 233 K N 5.278 125.793 120.400 0.190 0.000 2.276 233 K HA 0.706 5.026 4.320 0.000 0.000 0.283 233 K C -2.283 174.391 176.600 0.122 0.000 1.044 233 K CA -1.465 54.921 56.287 0.165 0.000 0.944 233 K CB 0.186 32.734 32.500 0.079 0.000 1.012 233 K HN 0.626 nan 8.250 nan 0.000 0.472 234 P HA 0.109 nan 4.420 nan 0.000 0.274 234 P C -0.459 176.737 177.300 -0.175 0.000 1.246 234 P CA -0.423 62.449 63.100 -0.380 0.000 0.795 234 P CB 0.601 31.898 31.700 -0.671 0.000 1.006 235 Q N 0.000 119.696 119.800 -0.173 0.000 2.315 235 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 235 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 235 Q CB 0.000 28.690 28.738 -0.080 0.000 1.108 235 Q HN 0.000 nan 8.270 nan 0.000 0.481