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 3n26_1_A DATA FIRST_RESID 28 DATA SEQUENCE DRNRIWIVGT NATYPPFEYV DAQGEVVGFD IDLAKAISEK LGKQLEVREF DATA SEQUENCE AFDALILNLK KHRIDAILAG MSITPSRQKE IALLPYYGDE VQELMVVSKR DATA SEQUENCE SLETPVLPLT QHSSVAVQTG TFQEHYLLSQ PGICVRSFDS TLEVIMEVRY DATA SEQUENCE GKSPVAVLEP SVGRVVLKDF PNLVATRLEL PPECWVLGCG LGVAKDRPEE DATA SEQUENCE IQTIQQAITD LKSEGVIQSL TKKWQLSEVA Y 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.304 176.300 0.007 0.000 2.045 28 D CA 0.000 54.004 54.000 0.007 0.000 0.868 28 D CB 0.000 40.804 40.800 0.007 0.000 0.688 29 R N 1.234 121.738 120.500 0.007 0.000 2.230 29 R HA 0.299 4.621 4.340 -0.030 0.000 0.337 29 R C -1.067 175.240 176.300 0.011 0.000 1.063 29 R CA -0.237 55.868 56.100 0.008 0.000 0.935 29 R CB -0.503 29.800 30.300 0.005 0.000 1.121 29 R HN 0.347 nan 8.270 nan 0.000 0.486 30 N N 3.667 122.376 118.700 0.016 0.000 2.626 30 N HA 0.116 4.838 4.740 -0.030 0.000 0.242 30 N C -0.514 175.014 175.510 0.029 0.000 1.005 30 N CA -0.658 52.405 53.050 0.022 0.000 0.905 30 N CB 1.978 40.479 38.487 0.023 0.000 1.128 30 N HN 0.095 nan 8.380 nan 0.000 0.512 31 R N 2.832 123.350 120.500 0.031 0.000 2.248 31 R HA 0.265 4.587 4.340 -0.030 0.000 0.328 31 R C -0.348 175.995 176.300 0.072 0.000 1.067 31 R CA -0.136 55.989 56.100 0.041 0.000 0.924 31 R CB 0.082 30.398 30.300 0.026 0.000 1.013 31 R HN 0.375 nan 8.270 nan 0.000 0.454 32 I N 4.928 125.550 120.570 0.088 0.000 2.428 32 I HA 0.271 4.423 4.170 -0.030 0.000 0.296 32 I C -0.176 176.070 176.117 0.214 0.000 0.985 32 I CA -0.830 60.545 61.300 0.125 0.000 1.260 32 I CB 1.258 39.307 38.000 0.081 0.000 1.389 32 I HN 0.731 nan 8.210 nan 0.000 0.484 33 W N 8.304 129.606 121.300 0.003 0.000 2.424 33 W HA 0.544 5.185 4.660 -0.032 0.000 0.318 33 W C -1.919 174.607 176.519 0.012 0.000 1.016 33 W CA -0.880 56.467 57.345 0.003 0.000 1.268 33 W CB 1.111 30.568 29.460 -0.004 0.000 1.297 33 W HN 0.331 nan 8.180 nan 0.000 0.428 34 I N 6.744 127.155 120.570 -0.265 0.000 2.304 34 I HA 0.166 4.317 4.170 -0.030 0.000 0.291 34 I C -0.114 175.686 176.117 -0.528 0.000 1.018 34 I CA -0.800 60.315 61.300 -0.308 0.000 1.260 34 I CB 1.439 39.375 38.000 -0.107 0.000 1.390 34 I HN 0.033 nan 8.210 nan 0.000 0.475 35 V N 5.868 125.472 119.914 -0.518 0.000 2.370 35 V HA 0.454 4.556 4.120 -0.030 0.000 0.279 35 V C 0.760 176.763 176.094 -0.151 0.000 1.029 35 V CA -0.524 61.513 62.300 -0.438 0.000 0.870 35 V CB 1.412 32.972 31.823 -0.438 0.000 0.984 35 V HN 0.875 nan 8.190 nan 0.000 0.451 36 G N 2.617 111.370 108.800 -0.078 0.000 2.372 36 G HA2 0.563 4.504 3.960 -0.030 0.000 0.283 36 G HA3 0.563 4.504 3.960 -0.030 0.000 0.283 36 G C -0.319 174.635 174.900 0.090 0.000 1.177 36 G CA -0.044 45.122 45.100 0.109 0.000 0.842 36 G HN 0.697 nan 8.290 nan 0.000 0.503 37 T N -0.420 114.232 114.554 0.164 0.000 2.754 37 T HA 0.536 4.868 4.350 -0.030 0.000 0.296 37 T C -1.358 173.452 174.700 0.183 0.000 1.205 37 T CA -0.803 61.384 62.100 0.146 0.000 1.009 37 T CB 1.787 70.716 68.868 0.101 0.000 1.368 37 T HN 0.596 nan 8.240 nan 0.000 0.509 38 N N 0.642 119.457 118.700 0.192 0.000 2.609 38 N HA 0.570 5.292 4.740 -0.030 0.000 0.268 38 N C -0.751 174.859 175.510 0.167 0.000 1.106 38 N CA -0.374 52.788 53.050 0.186 0.000 0.823 38 N CB 1.228 39.878 38.487 0.272 0.000 1.263 38 N HN 0.718 nan 8.380 nan 0.000 0.533 39 A N 2.773 125.673 122.820 0.133 0.000 3.118 39 A HA 0.265 4.566 4.320 -0.030 0.000 0.256 39 A C 0.755 178.445 177.584 0.176 0.000 1.667 39 A CA 0.036 52.162 52.037 0.149 0.000 1.338 39 A CB -0.933 18.117 19.000 0.084 0.000 1.127 39 A HN 0.665 nan 8.150 nan 0.000 0.634 40 T N -3.761 110.919 114.554 0.212 0.000 3.337 40 T HA 0.273 4.605 4.350 -0.030 0.000 0.299 40 T C -0.472 174.383 174.700 0.258 0.000 0.998 40 T CA -0.123 62.096 62.100 0.199 0.000 0.948 40 T CB -0.435 68.520 68.868 0.146 0.000 1.170 40 T HN 0.340 nan 8.240 nan 0.000 0.508 41 Y N 2.802 123.178 120.300 0.126 0.000 2.497 41 Y HA 0.404 4.935 4.550 -0.031 0.000 0.333 41 Y C -2.940 173.067 175.900 0.179 0.000 1.046 41 Y CA -2.920 55.248 58.100 0.112 0.000 1.160 41 Y CB 1.464 39.973 38.460 0.082 0.000 1.123 41 Y HN 0.069 nan 8.280 nan 0.000 0.638 42 P HA 0.167 nan 4.420 nan 0.000 0.271 42 P C -2.484 174.621 177.300 -0.324 0.000 1.218 42 P CA -1.208 61.685 63.100 -0.345 0.000 0.780 42 P CB 1.228 32.479 31.700 -0.748 0.000 0.901 43 P HA 0.164 nan 4.420 nan 0.000 0.263 43 P C 0.624 177.757 177.300 -0.279 0.000 1.448 43 P CA -0.043 62.914 63.100 -0.238 0.000 0.983 43 P CB -0.089 31.522 31.700 -0.149 0.000 1.481 44 F N 1.674 121.617 119.950 -0.011 0.000 2.147 44 F HA 0.061 4.571 4.527 -0.028 0.000 0.291 44 F C 1.396 177.231 175.800 0.058 0.000 1.093 44 F CA 1.046 59.105 58.000 0.097 0.000 1.263 44 F CB -0.028 39.150 39.000 0.296 0.000 1.036 44 F HN -0.060 nan 8.300 nan 0.000 0.481 45 E N -0.038 120.390 120.200 0.381 0.000 2.307 45 E HA 0.352 4.684 4.350 -0.030 0.000 0.280 45 E C -1.722 175.083 176.600 0.342 0.000 0.900 45 E CA -0.749 55.789 56.400 0.231 0.000 0.790 45 E CB 1.324 31.138 29.700 0.190 0.000 1.261 45 E HN 0.316 nan 8.360 nan 0.000 0.405 46 Y N -1.104 119.216 120.300 0.033 0.000 2.750 46 Y HA 0.645 5.177 4.550 -0.031 0.000 0.335 46 Y C -1.755 174.173 175.900 0.047 0.000 1.252 46 Y CA -1.377 56.756 58.100 0.055 0.000 1.064 46 Y CB 0.726 39.221 38.460 0.058 0.000 1.321 46 Y HN 0.159 nan 8.280 nan 0.000 0.451 47 V N 3.484 123.462 119.914 0.106 0.000 2.370 47 V HA 0.316 4.417 4.120 -0.030 0.000 0.279 47 V C -0.510 175.627 176.094 0.071 0.000 1.029 47 V CA -0.436 61.868 62.300 0.007 0.000 0.870 47 V CB 0.622 32.477 31.823 0.054 0.000 0.984 47 V HN 0.833 nan 8.190 nan 0.000 0.451 48 D N 4.529 124.899 120.400 -0.050 0.000 2.466 48 D HA 0.411 5.033 4.640 -0.030 0.000 0.262 48 D C 1.375 177.729 176.300 0.089 0.000 1.177 48 D CA -0.084 53.962 54.000 0.076 0.000 1.035 48 D CB 1.199 42.002 40.800 0.006 0.000 1.105 48 D HN 0.431 nan 8.370 nan 0.000 0.551 49 A N -0.042 122.842 122.820 0.107 0.000 1.985 49 A HA -0.332 3.970 4.320 -0.030 0.000 0.223 49 A C 1.836 179.448 177.584 0.047 0.000 1.189 49 A CA 2.210 54.290 52.037 0.072 0.000 0.658 49 A CB -1.050 17.987 19.000 0.060 0.000 0.820 49 A HN 0.689 nan 8.150 nan 0.000 0.464 50 Q N -1.658 118.163 119.800 0.035 0.000 2.365 50 Q HA 0.339 4.661 4.340 -0.030 0.000 0.203 50 Q C 1.068 177.077 176.000 0.015 0.000 0.929 50 Q CA 0.296 56.112 55.803 0.022 0.000 0.948 50 Q CB 0.011 28.758 28.738 0.015 0.000 1.043 50 Q HN 0.990 nan 8.270 nan 0.000 0.505 51 G N 1.555 110.366 108.800 0.018 0.000 2.148 51 G HA2 -0.309 3.633 3.960 -0.030 0.000 0.254 51 G HA3 -0.309 3.633 3.960 -0.030 0.000 0.254 51 G C -0.130 174.766 174.900 -0.006 0.000 0.981 51 G CA 0.353 45.460 45.100 0.011 0.000 0.670 51 G HN 0.363 nan 8.290 nan 0.000 0.528 52 E N -0.548 119.639 120.200 -0.022 0.000 2.242 52 E HA 0.575 4.907 4.350 -0.030 0.000 0.275 52 E C 0.392 176.940 176.600 -0.085 0.000 1.002 52 E CA -0.620 55.756 56.400 -0.040 0.000 0.841 52 E CB 1.503 31.185 29.700 -0.029 0.000 1.109 52 E HN 0.152 nan 8.360 nan 0.000 0.394 53 V N 5.507 125.375 119.914 -0.077 0.000 2.387 53 V HA 0.232 4.334 4.120 -0.030 0.000 0.260 53 V C -0.015 175.991 176.094 -0.147 0.000 1.054 53 V CA -0.045 62.191 62.300 -0.107 0.000 0.967 53 V CB -0.089 31.699 31.823 -0.058 0.000 1.036 53 V HN 0.511 nan 8.190 nan 0.000 0.481 54 V N 2.740 122.484 119.914 -0.284 0.000 3.158 54 V HA 1.173 5.275 4.120 -0.030 0.000 0.311 54 V C 0.063 175.863 176.094 -0.489 0.000 1.181 54 V CA -0.074 62.056 62.300 -0.284 0.000 1.054 54 V CB 1.721 33.435 31.823 -0.181 0.000 1.085 54 V HN 1.253 nan 8.190 nan 0.000 0.446 55 G N -0.443 107.916 108.800 -0.734 0.000 2.369 55 G HA2 0.169 4.110 3.960 -0.030 0.000 0.307 55 G HA3 0.169 4.110 3.960 -0.030 0.000 0.307 55 G C -0.573 173.479 174.900 -1.413 0.000 1.327 55 G CA -0.014 44.263 45.100 -1.372 0.000 0.963 55 G HN 1.541 nan 8.290 nan 0.000 0.590 56 F N 0.599 119.563 119.950 -1.643 0.000 2.120 56 F HA -0.035 4.474 4.527 -0.031 0.000 0.300 56 F C 2.109 177.749 175.800 -0.266 0.000 1.095 56 F CA 2.758 60.224 58.000 -0.890 0.000 1.249 56 F CB 0.096 38.742 39.000 -0.591 0.000 0.995 56 F HN 0.383 nan 8.300 nan 0.000 0.480 57 D N 0.258 120.590 120.400 -0.114 0.000 2.183 57 D HA -0.121 4.501 4.640 -0.030 0.000 0.203 57 D C 2.443 178.638 176.300 -0.174 0.000 0.969 57 D CA 1.017 54.960 54.000 -0.094 0.000 0.842 57 D CB -0.123 40.786 40.800 0.181 0.000 0.957 57 D HN 0.247 nan 8.370 nan 0.000 0.484 58 I N 1.339 121.811 120.570 -0.163 0.000 2.202 58 I HA -0.190 3.962 4.170 -0.030 0.000 0.242 58 I C 1.709 177.768 176.117 -0.098 0.000 1.091 58 I CA 1.183 62.413 61.300 -0.115 0.000 1.368 58 I CB -0.967 36.967 38.000 -0.110 0.000 1.058 58 I HN -0.076 nan 8.210 nan 0.000 0.410 59 D N 0.729 121.058 120.400 -0.118 0.000 2.144 59 D HA -0.154 4.468 4.640 -0.030 0.000 0.199 59 D C 2.176 178.410 176.300 -0.110 0.000 0.984 59 D CA 0.839 54.820 54.000 -0.032 0.000 0.834 59 D CB -0.288 40.587 40.800 0.125 0.000 0.955 59 D HN 0.186 nan 8.370 nan 0.000 0.465 60 L N 0.848 121.903 121.223 -0.281 0.000 2.056 60 L HA -0.031 4.291 4.340 -0.030 0.000 0.207 60 L C 2.073 178.859 176.870 -0.139 0.000 1.078 60 L CA 1.694 56.354 54.840 -0.300 0.000 0.749 60 L CB -0.795 40.921 42.059 -0.572 0.000 0.901 60 L HN -0.025 nan 8.230 nan 0.000 0.433 61 A N -0.539 122.223 122.820 -0.097 0.000 1.908 61 A HA -0.292 4.010 4.320 -0.030 0.000 0.218 61 A C 2.464 180.120 177.584 0.120 0.000 1.181 61 A CA 2.153 54.223 52.037 0.056 0.000 0.627 61 A CB -0.634 18.380 19.000 0.022 0.000 0.818 61 A HN 0.510 nan 8.150 nan 0.000 0.445 62 K N -0.601 119.828 120.400 0.050 0.000 2.026 62 K HA -0.052 4.250 4.320 -0.030 0.000 0.208 62 K C 2.234 178.853 176.600 0.032 0.000 1.048 62 K CA 1.150 57.471 56.287 0.056 0.000 0.929 62 K CB -0.322 32.200 32.500 0.035 0.000 0.713 62 K HN 0.389 nan 8.250 nan 0.000 0.439 63 A N 1.070 123.893 122.820 0.005 0.000 1.902 63 A HA -0.152 4.150 4.320 -0.030 0.000 0.217 63 A C 2.065 179.631 177.584 -0.029 0.000 1.181 63 A CA 1.468 53.499 52.037 -0.009 0.000 0.623 63 A CB -0.573 18.418 19.000 -0.014 0.000 0.818 63 A HN 0.318 nan 8.150 nan 0.000 0.443 64 I N 0.433 120.986 120.570 -0.028 0.000 2.286 64 I HA -0.226 3.926 4.170 -0.030 0.000 0.245 64 I C 2.930 178.934 176.117 -0.187 0.000 1.104 64 I CA 1.448 62.698 61.300 -0.084 0.000 1.397 64 I CB -0.347 37.628 38.000 -0.043 0.000 1.072 64 I HN 0.535 nan 8.210 nan 0.000 0.417 65 S N 0.732 116.368 115.700 -0.107 0.000 2.370 65 S HA -0.263 4.189 4.470 -0.030 0.000 0.226 65 S C 1.830 176.344 174.600 -0.144 0.000 1.033 65 S CA 1.602 59.681 58.200 -0.203 0.000 1.011 65 S CB -0.472 62.797 63.200 0.116 0.000 0.852 65 S HN 0.417 nan 8.310 nan 0.000 0.457 66 E N 1.263 121.421 120.200 -0.070 0.000 2.077 66 E HA -0.063 4.269 4.350 -0.030 0.000 0.193 66 E C 2.275 178.826 176.600 -0.082 0.000 0.989 66 E CA 1.214 57.579 56.400 -0.058 0.000 0.800 66 E CB -0.033 29.651 29.700 -0.028 0.000 0.746 66 E HN 0.376 nan 8.360 nan 0.000 0.452 67 K N 0.177 120.518 120.400 -0.099 0.000 2.097 67 K HA -0.105 4.197 4.320 -0.030 0.000 0.206 67 K C 2.032 178.547 176.600 -0.142 0.000 1.049 67 K CA 0.904 57.129 56.287 -0.104 0.000 0.933 67 K CB -0.262 32.179 32.500 -0.099 0.000 0.717 67 K HN 0.268 nan 8.250 nan 0.000 0.442 68 L N -0.232 120.857 121.223 -0.224 0.000 2.395 68 L HA 0.017 4.339 4.340 -0.030 0.000 0.218 68 L C 1.114 177.879 176.870 -0.174 0.000 1.130 68 L CA 0.641 55.323 54.840 -0.263 0.000 0.826 68 L CB -0.542 41.222 42.059 -0.491 0.000 0.941 68 L HN 0.354 nan 8.230 nan 0.000 0.451 69 G N 1.039 109.760 108.800 -0.131 0.000 2.198 69 G HA2 -0.263 3.679 3.960 -0.030 0.000 0.257 69 G HA3 -0.263 3.679 3.960 -0.030 0.000 0.257 69 G C 0.006 174.866 174.900 -0.066 0.000 1.042 69 G CA 0.125 45.177 45.100 -0.080 0.000 0.791 69 G HN 0.402 nan 8.290 nan 0.000 0.502 70 K N -0.688 119.662 120.400 -0.083 0.000 2.435 70 K HA 0.514 4.816 4.320 -0.030 0.000 0.251 70 K C -0.103 176.523 176.600 0.045 0.000 0.954 70 K CA -0.871 55.403 56.287 -0.022 0.000 0.820 70 K CB 1.995 34.474 32.500 -0.036 0.000 1.292 70 K HN 0.204 nan 8.250 nan 0.000 0.436 71 Q N 2.579 122.434 119.800 0.091 0.000 2.279 71 Q HA 0.204 4.526 4.340 -0.030 0.000 0.256 71 Q C -0.959 175.155 176.000 0.190 0.000 0.937 71 Q CA -0.691 55.176 55.803 0.107 0.000 0.933 71 Q CB 0.809 29.590 28.738 0.073 0.000 1.189 71 Q HN 0.432 nan 8.270 nan 0.000 0.417 72 L N 3.456 124.799 121.223 0.200 0.000 2.397 72 L HA 0.325 4.646 4.340 -0.030 0.000 0.271 72 L C -0.868 176.048 176.870 0.076 0.000 1.148 72 L CA 0.575 55.548 54.840 0.223 0.000 0.825 72 L CB 1.266 43.441 42.059 0.193 0.000 1.117 72 L HN 0.768 nan 8.230 nan 0.000 0.456 73 E N 3.176 123.374 120.200 -0.004 0.000 2.246 73 E HA 0.467 4.799 4.350 -0.030 0.000 0.266 73 E C -1.747 174.808 176.600 -0.075 0.000 0.880 73 E CA -0.762 55.622 56.400 -0.026 0.000 0.762 73 E CB 1.919 31.610 29.700 -0.015 0.000 1.180 73 E HN 0.511 nan 8.360 nan 0.000 0.416 74 V N 4.910 124.793 119.914 -0.052 0.000 2.427 74 V HA 0.529 4.631 4.120 -0.030 0.000 0.286 74 V C -0.017 176.050 176.094 -0.045 0.000 1.034 74 V CA -0.634 61.632 62.300 -0.057 0.000 0.893 74 V CB 1.378 33.174 31.823 -0.044 0.000 0.982 74 V HN 0.569 nan 8.190 nan 0.000 0.452 75 R N 2.931 123.417 120.500 -0.023 0.000 2.750 75 R HA 0.561 4.883 4.340 -0.030 0.000 0.281 75 R C -0.961 175.268 176.300 -0.119 0.000 0.972 75 R CA -0.760 55.295 56.100 -0.076 0.000 0.912 75 R CB 2.466 32.778 30.300 0.021 0.000 1.187 75 R HN 0.643 nan 8.270 nan 0.000 0.464 76 E N 2.535 122.507 120.200 -0.380 0.000 2.179 76 E HA 0.504 4.836 4.350 -0.030 0.000 0.275 76 E C -0.591 175.532 176.600 -0.796 0.000 0.945 76 E CA -0.336 55.864 56.400 -0.334 0.000 0.792 76 E CB 1.555 31.139 29.700 -0.194 0.000 1.125 76 E HN 0.271 nan 8.360 nan 0.000 0.397 77 F N -0.227 119.728 119.950 0.009 0.000 2.643 77 F HA 0.496 5.005 4.527 -0.030 0.000 0.314 77 F C 0.320 176.140 175.800 0.032 0.000 1.096 77 F CA -1.310 56.692 58.000 0.004 0.000 0.953 77 F CB 1.051 40.036 39.000 -0.025 0.000 1.345 77 F HN 0.422 nan 8.300 nan 0.000 0.468 78 A N 0.844 123.791 122.820 0.213 0.000 2.531 78 A HA 0.103 4.404 4.320 -0.030 0.000 0.236 78 A C 0.737 178.430 177.584 0.182 0.000 1.062 78 A CA -0.053 52.085 52.037 0.168 0.000 0.760 78 A CB -0.313 18.759 19.000 0.121 0.000 0.995 78 A HN 0.866 nan 8.150 nan 0.000 0.501 79 F N 1.881 121.859 119.950 0.047 0.000 2.171 79 F HA -0.193 4.314 4.527 -0.033 0.000 0.300 79 F C 1.927 177.729 175.800 0.002 0.000 1.090 79 F CA 2.462 60.469 58.000 0.012 0.000 1.293 79 F CB 0.032 39.015 39.000 -0.030 0.000 1.013 79 F HN 0.714 nan 8.300 nan 0.000 0.486 80 D N -0.082 120.330 120.400 0.020 0.000 2.363 80 D HA -0.011 4.611 4.640 -0.030 0.000 0.220 80 D C 1.536 177.768 176.300 -0.114 0.000 0.994 80 D CA 0.957 54.913 54.000 -0.073 0.000 0.890 80 D CB -0.662 40.158 40.800 0.034 0.000 0.906 80 D HN 0.305 nan 8.370 nan 0.000 0.530 81 A N -0.197 122.569 122.820 -0.090 0.000 2.348 81 A HA 0.311 4.613 4.320 -0.030 0.000 0.224 81 A C 2.057 179.519 177.584 -0.203 0.000 1.227 81 A CA -0.311 51.667 52.037 -0.099 0.000 0.885 81 A CB -0.395 18.606 19.000 0.002 0.000 0.933 81 A HN 0.207 nan 8.150 nan 0.000 0.506 82 L N -0.377 120.694 121.223 -0.253 0.000 2.017 82 L HA -0.176 4.146 4.340 -0.030 0.000 0.208 82 L C 2.343 179.034 176.870 -0.298 0.000 1.073 82 L CA 1.443 56.099 54.840 -0.306 0.000 0.745 82 L CB -0.474 41.405 42.059 -0.300 0.000 0.894 82 L HN 0.396 nan 8.230 nan 0.000 0.432 83 I N -0.588 119.818 120.570 -0.272 0.000 2.142 83 I HA -0.326 3.826 4.170 -0.030 0.000 0.240 83 I C 2.515 178.512 176.117 -0.200 0.000 1.078 83 I CA 1.188 62.360 61.300 -0.215 0.000 1.343 83 I CB -0.221 37.667 38.000 -0.187 0.000 1.046 83 I HN 0.223 nan 8.210 nan 0.000 0.405 84 L N 1.133 122.241 121.223 -0.192 0.000 2.042 84 L HA -0.232 4.090 4.340 -0.030 0.000 0.210 84 L C 1.939 178.678 176.870 -0.219 0.000 1.076 84 L CA 2.078 56.813 54.840 -0.175 0.000 0.749 84 L CB -0.790 41.187 42.059 -0.137 0.000 0.893 84 L HN 0.196 nan 8.230 nan 0.000 0.432 85 N N -1.089 117.437 118.700 -0.291 0.000 2.166 85 N HA -0.202 4.520 4.740 -0.030 0.000 0.186 85 N C 1.665 176.986 175.510 -0.315 0.000 1.019 85 N CA 1.360 54.188 53.050 -0.370 0.000 0.856 85 N CB -0.298 37.766 38.487 -0.706 0.000 0.993 85 N HN 0.271 nan 8.380 nan 0.000 0.426 86 L N 1.533 122.585 121.223 -0.284 0.000 2.012 86 L HA -0.147 4.175 4.340 -0.030 0.000 0.210 86 L C 1.620 178.351 176.870 -0.231 0.000 1.073 86 L CA 1.804 56.521 54.840 -0.205 0.000 0.748 86 L CB -0.300 41.661 42.059 -0.164 0.000 0.891 86 L HN 0.044 nan 8.230 nan 0.000 0.431 87 K N -0.660 119.588 120.400 -0.252 0.000 2.147 87 K HA -0.146 4.156 4.320 -0.030 0.000 0.205 87 K C 1.858 178.153 176.600 -0.509 0.000 1.049 87 K CA 1.390 57.487 56.287 -0.317 0.000 0.936 87 K CB -0.111 32.262 32.500 -0.211 0.000 0.722 87 K HN 0.317 nan 8.250 nan 0.000 0.446 88 K N -0.085 120.095 120.400 -0.367 0.000 2.487 88 K HA -0.002 4.300 4.320 -0.030 0.000 0.192 88 K C -0.519 175.929 176.600 -0.254 0.000 1.027 88 K CA 0.229 56.339 56.287 -0.296 0.000 1.054 88 K CB 0.159 32.561 32.500 -0.164 0.000 0.824 88 K HN 0.234 nan 8.250 nan 0.000 0.510 89 H N -0.661 118.364 119.070 -0.075 0.000 2.862 89 H HA -0.153 4.385 4.556 -0.030 0.000 0.290 89 H C 1.176 176.466 175.328 -0.064 0.000 1.211 89 H CA 1.127 57.139 56.048 -0.061 0.000 1.140 89 H CB -1.569 28.174 29.762 -0.032 0.000 1.341 89 H HN 0.260 nan 8.280 nan 0.000 0.392 90 R N 1.393 121.872 120.500 -0.036 0.000 2.240 90 R HA 0.188 4.509 4.340 -0.030 0.000 0.203 90 R C 1.190 177.459 176.300 -0.052 0.000 1.011 90 R CA 1.235 57.308 56.100 -0.045 0.000 1.007 90 R CB 0.508 30.746 30.300 -0.105 0.000 0.911 90 R HN 0.540 nan 8.270 nan 0.000 0.468 91 I N -3.825 116.683 120.570 -0.103 0.000 3.074 91 I HA 0.457 4.609 4.170 -0.030 0.000 0.310 91 I C -0.673 175.403 176.117 -0.068 0.000 1.153 91 I CA -1.085 60.153 61.300 -0.103 0.000 0.993 91 I CB 2.345 40.233 38.000 -0.186 0.000 1.237 91 I HN -0.246 nan 8.210 nan 0.000 0.443 92 D N 1.851 122.185 120.400 -0.109 0.000 2.355 92 D HA 0.388 5.010 4.640 -0.030 0.000 0.206 92 D C 0.457 176.717 176.300 -0.066 0.000 1.010 92 D CA 0.720 54.694 54.000 -0.044 0.000 0.875 92 D CB 1.159 41.968 40.800 0.014 0.000 0.966 92 D HN 0.693 nan 8.370 nan 0.000 0.512 93 A N 0.098 122.779 122.820 -0.231 0.000 2.612 93 A HA 0.629 4.931 4.320 -0.030 0.000 0.293 93 A C -1.565 175.910 177.584 -0.180 0.000 1.075 93 A CA -0.623 51.310 52.037 -0.173 0.000 0.680 93 A CB 1.087 19.943 19.000 -0.239 0.000 1.279 93 A HN -0.006 nan 8.150 nan 0.000 0.411 94 I N 1.126 121.645 120.570 -0.086 0.000 2.362 94 I HA 0.427 4.579 4.170 -0.030 0.000 0.289 94 I C -1.020 175.099 176.117 0.003 0.000 0.994 94 I CA -0.286 60.981 61.300 -0.055 0.000 1.158 94 I CB 1.445 39.413 38.000 -0.052 0.000 1.315 94 I HN 0.455 nan 8.210 nan 0.000 0.451 95 L N 6.774 128.001 121.223 0.007 0.000 2.388 95 L HA 0.621 4.942 4.340 -0.030 0.000 0.267 95 L C 0.086 177.035 176.870 0.131 0.000 0.995 95 L CA -0.120 54.759 54.840 0.065 0.000 0.864 95 L CB 1.631 43.677 42.059 -0.022 0.000 1.216 95 L HN 0.770 nan 8.230 nan 0.000 0.430 96 A N 2.252 125.186 122.820 0.191 0.000 2.958 96 A HA 0.511 4.813 4.320 -0.030 0.000 0.214 96 A C 0.885 178.525 177.584 0.093 0.000 0.902 96 A CA 0.168 52.325 52.037 0.199 0.000 1.136 96 A CB 0.264 19.424 19.000 0.266 0.000 1.250 96 A HN 0.866 nan 8.150 nan 0.000 0.497 97 G N 0.616 109.455 108.800 0.066 0.000 2.390 97 G HA2 -0.290 3.652 3.960 -0.030 0.000 0.299 97 G HA3 -0.290 3.652 3.960 -0.030 0.000 0.299 97 G C 0.264 175.076 174.900 -0.147 0.000 1.002 97 G CA 0.979 45.906 45.100 -0.289 0.000 0.979 97 G HN 1.076 nan 8.290 nan 0.000 0.513 98 M N 1.517 121.157 119.600 0.066 0.000 2.105 98 M HA 0.437 4.898 4.480 -0.030 0.000 0.350 98 M C 0.543 176.888 176.300 0.075 0.000 1.308 98 M CA -0.346 55.045 55.300 0.152 0.000 1.108 98 M CB 0.398 33.100 32.600 0.171 0.000 1.622 98 M HN 0.127 nan 8.290 nan 0.000 0.468 99 S N 5.676 121.424 115.700 0.080 0.000 2.549 99 S HA 0.249 4.701 4.470 -0.030 0.000 0.286 99 S C 0.034 174.603 174.600 -0.051 0.000 1.314 99 S CA -0.355 57.833 58.200 -0.020 0.000 1.062 99 S CB 0.114 63.259 63.200 -0.092 0.000 0.865 99 S HN 0.651 nan 8.310 nan 0.000 0.498 100 I N 3.755 124.275 120.570 -0.084 0.000 2.436 100 I HA 0.173 4.325 4.170 -0.030 0.000 0.289 100 I C 0.893 176.947 176.117 -0.106 0.000 1.083 100 I CA 0.018 61.277 61.300 -0.068 0.000 1.372 100 I CB 0.256 38.225 38.000 -0.051 0.000 1.408 100 I HN 0.636 nan 8.210 nan 0.000 0.516 101 T N 2.928 117.431 114.554 -0.086 0.000 2.906 101 T HA 0.450 4.782 4.350 -0.030 0.000 0.295 101 T C -2.294 172.370 174.700 -0.059 0.000 1.075 101 T CA -1.945 60.097 62.100 -0.097 0.000 1.005 101 T CB 2.236 71.037 68.868 -0.112 0.000 1.136 101 T HN 0.128 nan 8.240 nan 0.000 0.498 102 P HA -0.065 nan 4.420 nan 0.000 0.216 102 P C 1.852 179.131 177.300 -0.035 0.000 1.153 102 P CA 1.038 64.117 63.100 -0.034 0.000 0.848 102 P CB -0.015 31.668 31.700 -0.027 0.000 0.787 103 S N -0.815 114.859 115.700 -0.043 0.000 2.370 103 S HA -0.188 4.263 4.470 -0.030 0.000 0.226 103 S C 1.966 176.538 174.600 -0.046 0.000 1.033 103 S CA 1.315 59.487 58.200 -0.045 0.000 1.011 103 S CB -0.477 62.684 63.200 -0.064 0.000 0.852 103 S HN 0.013 nan 8.310 nan 0.000 0.457 104 R N 0.270 120.741 120.500 -0.049 0.000 2.090 104 R HA 0.068 4.390 4.340 -0.030 0.000 0.228 104 R C 2.674 178.951 176.300 -0.039 0.000 1.110 104 R CA 1.284 57.354 56.100 -0.049 0.000 0.973 104 R CB -0.251 30.021 30.300 -0.047 0.000 0.869 104 R HN 0.535 nan 8.270 nan 0.000 0.440 105 Q N 0.415 120.196 119.800 -0.031 0.000 2.291 105 Q HA -0.140 4.181 4.340 -0.030 0.000 0.205 105 Q C 1.573 177.561 176.000 -0.019 0.000 0.970 105 Q CA 1.146 56.936 55.803 -0.021 0.000 0.876 105 Q CB 0.102 28.830 28.738 -0.017 0.000 0.935 105 Q HN 0.130 nan 8.270 nan 0.000 0.455 106 K N 0.145 120.531 120.400 -0.024 0.000 2.283 106 K HA -0.121 4.181 4.320 -0.030 0.000 0.202 106 K C 1.614 178.198 176.600 -0.026 0.000 1.048 106 K CA 0.911 57.185 56.287 -0.022 0.000 0.948 106 K CB 0.290 32.776 32.500 -0.023 0.000 0.742 106 K HN 0.095 nan 8.250 nan 0.000 0.458 107 E N -0.342 119.838 120.200 -0.034 0.000 2.244 107 E HA 0.168 4.500 4.350 -0.030 0.000 0.196 107 E C 0.795 177.369 176.600 -0.042 0.000 0.939 107 E CA 0.452 56.826 56.400 -0.044 0.000 0.884 107 E CB 0.423 30.088 29.700 -0.058 0.000 0.850 107 E HN 0.353 nan 8.360 nan 0.000 0.481 108 I N -3.413 117.136 120.570 -0.035 0.000 3.191 108 I HA 0.700 4.852 4.170 -0.030 0.000 0.313 108 I C -0.929 175.184 176.117 -0.007 0.000 1.193 108 I CA -1.628 59.656 61.300 -0.026 0.000 0.968 108 I CB 2.046 40.021 38.000 -0.041 0.000 1.262 108 I HN -0.230 nan 8.210 nan 0.000 0.456 109 A N 3.410 126.235 122.820 0.009 0.000 2.328 109 A HA 0.793 5.095 4.320 -0.030 0.000 0.284 109 A C -0.759 176.847 177.584 0.036 0.000 1.160 109 A CA -0.367 51.685 52.037 0.024 0.000 0.818 109 A CB 0.408 19.429 19.000 0.036 0.000 1.087 109 A HN 0.661 nan 8.150 nan 0.000 0.504 110 L N 3.402 124.650 121.223 0.042 0.000 2.343 110 L HA 0.378 4.700 4.340 -0.030 0.000 0.278 110 L C -0.837 176.085 176.870 0.086 0.000 0.996 110 L CA -0.192 54.688 54.840 0.066 0.000 0.831 110 L CB 1.535 43.620 42.059 0.044 0.000 1.232 110 L HN 0.599 nan 8.230 nan 0.000 0.413 111 L N 5.461 126.763 121.223 0.131 0.000 2.257 111 L HA 0.466 4.788 4.340 -0.030 0.000 0.290 111 L C -2.134 174.866 176.870 0.216 0.000 1.044 111 L CA -1.959 52.969 54.840 0.146 0.000 0.810 111 L CB 0.730 42.874 42.059 0.142 0.000 1.193 111 L HN 0.290 nan 8.230 nan 0.000 0.425 112 P HA 0.019 nan 4.420 nan 0.000 0.271 112 P C -0.739 176.707 177.300 0.244 0.000 1.216 112 P CA 0.216 63.391 63.100 0.125 0.000 0.776 112 P CB 0.565 32.293 31.700 0.047 0.000 0.881 113 Y N 0.821 121.233 120.300 0.186 0.000 2.563 113 Y HA 0.480 5.013 4.550 -0.028 0.000 0.273 113 Y C -0.719 175.412 175.900 0.386 0.000 1.034 113 Y CA -0.729 57.523 58.100 0.254 0.000 1.217 113 Y CB 0.301 38.920 38.460 0.265 0.000 1.380 113 Y HN 0.233 nan 8.280 nan 0.000 0.568 114 Y N 1.399 121.581 120.300 -0.196 0.000 2.482 114 Y HA 0.619 5.153 4.550 -0.027 0.000 0.334 114 Y C -0.034 175.821 175.900 -0.076 0.000 1.091 114 Y CA -0.498 57.580 58.100 -0.037 0.000 1.027 114 Y CB 1.646 40.152 38.460 0.077 0.000 1.306 114 Y HN 0.681 nan 8.280 nan 0.000 0.446 115 G N 4.261 112.470 108.800 -0.984 0.000 2.712 115 G HA2 0.134 4.075 3.960 -0.030 0.000 0.683 115 G HA3 0.134 4.075 3.960 -0.030 0.000 0.683 115 G C -1.583 173.103 174.900 -0.357 0.000 1.320 115 G CA -0.325 44.265 45.100 -0.851 0.000 0.847 115 G HN 1.088 nan 8.290 nan 0.000 0.553 116 D N -0.609 119.640 120.400 -0.252 0.000 2.553 116 D HA 0.538 5.159 4.640 -0.030 0.000 0.249 116 D C 0.193 176.377 176.300 -0.194 0.000 1.062 116 D CA -0.697 53.201 54.000 -0.169 0.000 1.085 116 D CB 1.139 41.875 40.800 -0.107 0.000 1.350 116 D HN 0.771 nan 8.370 nan 0.000 0.575 117 E N -0.214 119.872 120.200 -0.190 0.000 2.608 117 E HA 0.127 4.459 4.350 -0.030 0.000 0.259 117 E C -0.827 175.557 176.600 -0.360 0.000 0.951 117 E CA -0.038 56.207 56.400 -0.257 0.000 0.945 117 E CB 0.568 30.114 29.700 -0.256 0.000 0.916 117 E HN 0.179 nan 8.360 nan 0.000 0.477 118 V N 5.603 125.286 119.914 -0.385 0.000 2.370 118 V HA 0.106 4.207 4.120 -0.030 0.000 0.283 118 V C 0.393 176.161 176.094 -0.543 0.000 1.023 118 V CA -0.204 61.861 62.300 -0.393 0.000 0.857 118 V CB 1.338 33.030 31.823 -0.219 0.000 0.985 118 V HN 0.811 nan 8.190 nan 0.000 0.443 119 Q N 3.122 122.527 119.800 -0.659 0.000 2.164 119 Q HA 0.276 4.597 4.340 -0.030 0.000 0.226 119 Q C 0.142 175.896 176.000 -0.410 0.000 0.813 119 Q CA -0.083 55.097 55.803 -1.039 0.000 0.978 119 Q CB 1.208 29.141 28.738 -1.341 0.000 1.149 119 Q HN 0.956 nan 8.270 nan 0.000 0.489 120 E N -0.109 119.943 120.200 -0.247 0.000 2.407 120 E HA 0.539 4.871 4.350 -0.030 0.000 0.279 120 E C -1.438 175.111 176.600 -0.085 0.000 1.012 120 E CA -0.750 55.578 56.400 -0.121 0.000 0.800 120 E CB 1.366 31.000 29.700 -0.110 0.000 1.276 120 E HN -0.062 nan 8.360 nan 0.000 0.452 121 L N 1.158 122.350 121.223 -0.051 0.000 2.319 121 L HA 0.574 4.896 4.340 -0.030 0.000 0.267 121 L C -0.185 176.671 176.870 -0.023 0.000 1.011 121 L CA -1.205 53.612 54.840 -0.038 0.000 0.818 121 L CB 2.115 44.153 42.059 -0.035 0.000 1.316 121 L HN 0.591 nan 8.230 nan 0.000 0.432 122 M N 2.045 121.632 119.600 -0.022 0.000 2.180 122 M HA 0.442 4.904 4.480 -0.030 0.000 0.350 122 M C -1.330 174.962 176.300 -0.014 0.000 1.125 122 M CA -0.661 54.632 55.300 -0.012 0.000 1.031 122 M CB 1.433 34.028 32.600 -0.010 0.000 1.623 122 M HN 0.286 nan 8.290 nan 0.000 0.451 123 V N 5.906 125.818 119.914 -0.004 0.000 2.465 123 V HA 0.391 4.493 4.120 -0.030 0.000 0.279 123 V C -0.242 175.832 176.094 -0.033 0.000 1.045 123 V CA -0.644 61.648 62.300 -0.013 0.000 0.938 123 V CB 1.311 33.141 31.823 0.012 0.000 0.986 123 V HN 0.661 nan 8.190 nan 0.000 0.467 124 V N 4.547 124.423 119.914 -0.063 0.000 2.495 124 V HA 0.773 4.875 4.120 -0.030 0.000 0.298 124 V C 0.012 176.044 176.094 -0.104 0.000 1.031 124 V CA -0.207 62.044 62.300 -0.081 0.000 0.871 124 V CB 1.929 33.685 31.823 -0.112 0.000 0.988 124 V HN 1.073 nan 8.190 nan 0.000 0.432 125 S N 3.291 118.938 115.700 -0.089 0.000 2.579 125 S HA 0.663 5.115 4.470 -0.030 0.000 0.272 125 S C -0.970 173.587 174.600 -0.072 0.000 1.141 125 S CA -1.227 56.916 58.200 -0.095 0.000 0.843 125 S CB 1.686 64.840 63.200 -0.077 0.000 1.122 125 S HN 0.539 nan 8.310 nan 0.000 0.468 126 K N 0.774 121.133 120.400 -0.068 0.000 2.436 126 K HA 0.227 4.529 4.320 -0.030 0.000 0.275 126 K C 1.202 177.790 176.600 -0.021 0.000 0.999 126 K CA -0.346 55.916 56.287 -0.041 0.000 0.980 126 K CB 0.419 32.900 32.500 -0.032 0.000 0.919 126 K HN 0.522 nan 8.250 nan 0.000 0.484 127 R N 0.632 121.126 120.500 -0.010 0.000 2.127 127 R HA -0.140 4.182 4.340 -0.030 0.000 0.238 127 R C 1.863 178.166 176.300 0.004 0.000 1.134 127 R CA 1.782 57.882 56.100 -0.000 0.000 0.975 127 R CB -0.214 30.088 30.300 0.004 0.000 0.865 127 R HN 0.681 nan 8.270 nan 0.000 0.447 128 S N 0.500 116.203 115.700 0.004 0.000 2.607 128 S HA 0.035 4.487 4.470 -0.030 0.000 0.224 128 S C 0.884 175.490 174.600 0.011 0.000 0.969 128 S CA -0.120 58.085 58.200 0.009 0.000 0.927 128 S CB -0.137 63.070 63.200 0.011 0.000 0.772 128 S HN 0.210 nan 8.310 nan 0.000 0.533 129 L N 1.997 123.225 121.223 0.008 0.000 2.455 129 L HA 0.163 4.485 4.340 -0.030 0.000 0.272 129 L C 1.266 178.152 176.870 0.027 0.000 1.174 129 L CA 0.197 55.046 54.840 0.015 0.000 0.869 129 L CB 0.666 42.729 42.059 0.008 0.000 1.130 129 L HN 0.333 nan 8.230 nan 0.000 0.474 130 E N 1.705 121.925 120.200 0.033 0.000 2.057 130 E HA -0.059 4.273 4.350 -0.030 0.000 0.190 130 E C 0.569 177.195 176.600 0.043 0.000 0.969 130 E CA 0.751 57.170 56.400 0.033 0.000 0.812 130 E CB 0.169 29.886 29.700 0.028 0.000 0.777 130 E HN 0.812 nan 8.360 nan 0.000 0.455 131 T N 1.897 116.488 114.554 0.061 0.000 2.946 131 T HA 0.072 4.404 4.350 -0.030 0.000 0.311 131 T C -2.562 172.194 174.700 0.094 0.000 1.063 131 T CA -1.397 60.745 62.100 0.071 0.000 1.139 131 T CB 0.744 69.666 68.868 0.090 0.000 0.994 131 T HN -0.232 nan 8.240 nan 0.000 0.547 132 P HA 0.179 nan 4.420 nan 0.000 0.271 132 P C 1.158 178.537 177.300 0.131 0.000 1.216 132 P CA -0.584 62.557 63.100 0.069 0.000 0.776 132 P CB 0.577 32.296 31.700 0.032 0.000 0.881 133 V N 2.726 122.726 119.914 0.143 0.000 2.287 133 V HA -0.183 3.919 4.120 -0.030 0.000 0.248 133 V C 1.215 177.485 176.094 0.293 0.000 1.053 133 V CA 1.694 64.122 62.300 0.213 0.000 1.027 133 V CB -0.690 31.190 31.823 0.095 0.000 0.646 133 V HN 0.420 nan 8.190 nan 0.000 0.447 134 L N 1.496 122.799 121.223 0.134 0.000 2.317 134 L HA 0.446 4.768 4.340 -0.030 0.000 0.281 134 L C -2.275 174.603 176.870 0.013 0.000 1.024 134 L CA -1.786 53.102 54.840 0.081 0.000 0.810 134 L CB 1.664 43.765 42.059 0.069 0.000 1.240 134 L HN 0.096 nan 8.230 nan 0.000 0.427 135 P HA 0.212 nan 4.420 nan 0.000 0.278 135 P C 0.509 177.793 177.300 -0.027 0.000 1.258 135 P CA -0.580 62.516 63.100 -0.007 0.000 0.811 135 P CB 1.481 33.167 31.700 -0.023 0.000 1.063 136 L N 0.381 121.633 121.223 0.049 0.000 2.240 136 L HA -0.094 4.228 4.340 -0.030 0.000 0.211 136 L C 2.421 179.324 176.870 0.055 0.000 1.106 136 L CA 1.740 56.662 54.840 0.137 0.000 0.793 136 L CB -1.155 40.984 42.059 0.132 0.000 0.927 136 L HN 0.499 nan 8.230 nan 0.000 0.446 137 T N -2.235 112.310 114.554 -0.015 0.000 2.897 137 T HA -0.281 4.051 4.350 -0.030 0.000 0.271 137 T C 1.658 176.310 174.700 -0.080 0.000 1.084 137 T CA 1.429 63.508 62.100 -0.036 0.000 1.123 137 T CB -0.360 68.485 68.868 -0.038 0.000 0.865 137 T HN 0.604 nan 8.240 nan 0.000 0.496 138 Q N 0.180 119.862 119.800 -0.198 0.000 2.378 138 Q HA -0.013 4.309 4.340 -0.030 0.000 0.205 138 Q C 0.400 176.265 176.000 -0.225 0.000 0.954 138 Q CA 0.413 56.063 55.803 -0.254 0.000 0.901 138 Q CB -0.246 28.275 28.738 -0.361 0.000 0.981 138 Q HN 0.623 nan 8.270 nan 0.000 0.483 139 H N 1.084 120.157 119.070 0.005 0.000 2.483 139 H HA 0.117 4.654 4.556 -0.031 0.000 0.338 139 H C 1.215 176.548 175.328 0.008 0.000 1.152 139 H CA 0.315 56.367 56.048 0.007 0.000 1.264 139 H CB 1.951 31.718 29.762 0.008 0.000 1.510 139 H HN 0.271 nan 8.280 nan 0.000 0.530 140 S N 1.934 117.719 115.700 0.142 0.000 2.387 140 S HA -0.134 4.318 4.470 -0.030 0.000 0.230 140 S C 0.790 175.435 174.600 0.076 0.000 1.035 140 S CA 1.037 59.286 58.200 0.082 0.000 1.014 140 S CB -0.113 63.126 63.200 0.065 0.000 0.836 140 S HN 0.719 nan 8.310 nan 0.000 0.466 141 S N -1.231 114.523 115.700 0.090 0.000 2.587 141 S HA 0.650 5.101 4.470 -0.030 0.000 0.269 141 S C -1.388 173.250 174.600 0.063 0.000 1.154 141 S CA -0.965 57.279 58.200 0.073 0.000 0.824 141 S CB 1.776 65.018 63.200 0.070 0.000 1.118 141 S HN 0.313 nan 8.310 nan 0.000 0.462 142 V N 1.257 121.208 119.914 0.061 0.000 2.444 142 V HA 0.806 4.908 4.120 -0.030 0.000 0.294 142 V C 0.439 176.580 176.094 0.078 0.000 1.022 142 V CA -0.400 61.924 62.300 0.041 0.000 0.850 142 V CB 1.071 32.922 31.823 0.047 0.000 0.992 142 V HN 1.288 nan 8.190 nan 0.000 0.426 143 A N 4.294 127.164 122.820 0.083 0.000 2.331 143 A HA 0.836 5.137 4.320 -0.030 0.000 0.283 143 A C -0.455 177.203 177.584 0.123 0.000 1.142 143 A CA -0.344 51.807 52.037 0.191 0.000 0.812 143 A CB 1.318 20.347 19.000 0.048 0.000 1.074 143 A HN 1.075 nan 8.150 nan 0.000 0.497 144 V N 2.043 122.084 119.914 0.212 0.000 3.147 144 V HA 0.351 4.453 4.120 -0.030 0.000 0.299 144 V C -0.598 175.583 176.094 0.145 0.000 1.302 144 V CA -0.667 61.697 62.300 0.105 0.000 1.015 144 V CB 2.129 33.981 31.823 0.049 0.000 1.086 144 V HN 1.117 nan 8.190 nan 0.000 0.437 145 Q N 2.140 121.980 119.800 0.066 0.000 2.313 145 Q HA 0.364 4.686 4.340 -0.030 0.000 0.266 145 Q C 0.014 176.027 176.000 0.022 0.000 0.989 145 Q CA -0.122 55.715 55.803 0.056 0.000 0.890 145 Q CB 0.984 29.723 28.738 0.003 0.000 1.200 145 Q HN 0.922 nan 8.270 nan 0.000 0.396 146 T N 1.533 116.113 114.554 0.042 0.000 2.906 146 T HA 0.261 4.593 4.350 -0.030 0.000 0.320 146 T C 1.133 175.873 174.700 0.067 0.000 1.088 146 T CA 0.045 62.170 62.100 0.042 0.000 1.120 146 T CB 0.589 69.489 68.868 0.054 0.000 1.000 146 T HN 1.004 nan 8.240 nan 0.000 0.550 147 G N 1.306 110.177 108.800 0.117 0.000 2.168 147 G HA2 -0.269 3.672 3.960 -0.030 0.000 0.263 147 G HA3 -0.269 3.672 3.960 -0.030 0.000 0.263 147 G C 0.297 175.373 174.900 0.294 0.000 0.977 147 G CA 0.563 45.802 45.100 0.230 0.000 0.659 147 G HN 1.405 nan 8.290 nan 0.000 0.533 148 T N -2.207 112.418 114.554 0.119 0.000 2.936 148 T HA 0.637 4.969 4.350 -0.030 0.000 0.282 148 T C 1.302 176.065 174.700 0.106 0.000 1.003 148 T CA -0.019 62.104 62.100 0.039 0.000 1.005 148 T CB 1.322 70.073 68.868 -0.195 0.000 1.097 148 T HN 1.032 nan 8.240 nan 0.000 0.532 149 F N 0.690 120.696 119.950 0.094 0.000 2.367 149 F HA 0.038 4.555 4.527 -0.017 0.000 0.298 149 F C 2.512 178.413 175.800 0.169 0.000 1.094 149 F CA 0.655 58.723 58.000 0.113 0.000 1.409 149 F CB -0.676 38.362 39.000 0.063 0.000 1.064 149 F HN 0.571 nan 8.300 nan 0.000 0.528 150 Q N 1.829 121.198 119.800 -0.718 0.000 2.119 150 Q HA -0.244 4.078 4.340 -0.030 0.000 0.201 150 Q C 1.937 177.925 176.000 -0.019 0.000 0.972 150 Q CA 1.933 57.506 55.803 -0.384 0.000 0.847 150 Q CB -1.041 27.394 28.738 -0.506 0.000 0.903 150 Q HN 0.780 nan 8.270 nan 0.000 0.433 151 E N 0.470 120.663 120.200 -0.013 0.000 2.077 151 E HA -0.276 4.056 4.350 -0.030 0.000 0.193 151 E C 2.023 178.688 176.600 0.107 0.000 0.989 151 E CA 1.349 57.779 56.400 0.050 0.000 0.800 151 E CB -0.224 29.505 29.700 0.048 0.000 0.746 151 E HN 0.648 nan 8.360 nan 0.000 0.452 152 H N -0.996 118.121 119.070 0.079 0.000 2.353 152 H HA -0.198 4.339 4.556 -0.031 0.000 0.300 152 H C 1.969 177.372 175.328 0.124 0.000 1.090 152 H CA 2.089 58.200 56.048 0.104 0.000 1.327 152 H CB -0.355 29.494 29.762 0.145 0.000 1.383 152 H HN 0.274 nan 8.280 nan 0.000 0.508 153 Y N 0.851 121.270 120.300 0.199 0.000 2.081 153 Y HA -0.272 4.259 4.550 -0.031 0.000 0.280 153 Y C 2.195 178.110 175.900 0.026 0.000 1.163 153 Y CA 2.051 60.228 58.100 0.128 0.000 1.135 153 Y CB -0.626 37.930 38.460 0.160 0.000 0.970 153 Y HN 0.243 nan 8.280 nan 0.000 0.498 154 L N -0.524 120.667 121.223 -0.054 0.000 1.989 154 L HA -0.286 4.036 4.340 -0.030 0.000 0.211 154 L C 2.538 179.296 176.870 -0.188 0.000 1.071 154 L CA 1.599 56.352 54.840 -0.145 0.000 0.749 154 L CB -0.832 41.222 42.059 -0.008 0.000 0.890 154 L HN 0.283 nan 8.230 nan 0.000 0.431 155 L N -0.216 120.922 121.223 -0.142 0.000 2.191 155 L HA -0.177 4.144 4.340 -0.030 0.000 0.212 155 L C 2.690 179.438 176.870 -0.203 0.000 1.103 155 L CA 1.364 56.115 54.840 -0.148 0.000 0.769 155 L CB -0.539 41.442 42.059 -0.129 0.000 0.908 155 L HN 0.420 nan 8.230 nan 0.000 0.438 156 S N -1.933 113.599 115.700 -0.281 0.000 2.561 156 S HA -0.003 4.448 4.470 -0.030 0.000 0.225 156 S C 0.879 175.342 174.600 -0.229 0.000 0.977 156 S CA -0.063 57.981 58.200 -0.260 0.000 0.926 156 S CB -0.012 63.028 63.200 -0.266 0.000 0.769 156 S HN 0.268 nan 8.310 nan 0.000 0.533 157 Q N 2.544 122.183 119.800 -0.267 0.000 2.257 157 Q HA 0.519 4.841 4.340 -0.030 0.000 0.255 157 Q C -2.799 173.122 176.000 -0.131 0.000 0.920 157 Q CA -2.494 53.177 55.803 -0.219 0.000 0.927 157 Q CB 0.908 29.478 28.738 -0.280 0.000 1.229 157 Q HN 0.236 nan 8.270 nan 0.000 0.433 158 P HA 0.182 nan 4.420 nan 0.000 0.275 158 P C 0.666 177.934 177.300 -0.053 0.000 1.228 158 P CA 0.308 63.369 63.100 -0.065 0.000 0.786 158 P CB 0.676 32.346 31.700 -0.050 0.000 0.927 159 G N 1.659 110.433 108.800 -0.043 0.000 2.179 159 G HA2 -0.233 3.708 3.960 -0.030 0.000 0.260 159 G HA3 -0.233 3.708 3.960 -0.030 0.000 0.260 159 G C 0.072 174.957 174.900 -0.025 0.000 0.977 159 G CA -0.249 44.832 45.100 -0.032 0.000 0.641 159 G HN 0.507 nan 8.290 nan 0.000 0.533 160 I N 1.179 121.729 120.570 -0.033 0.000 2.304 160 I HA 0.332 4.484 4.170 -0.030 0.000 0.291 160 I C 0.799 176.908 176.117 -0.013 0.000 1.018 160 I CA -0.750 60.540 61.300 -0.017 0.000 1.260 160 I CB 1.379 39.360 38.000 -0.031 0.000 1.390 160 I HN 0.197 nan 8.210 nan 0.000 0.475 161 C N 8.474 127.779 119.300 0.008 0.000 2.322 161 C HA 0.449 4.891 4.460 -0.030 0.000 0.343 161 C C 0.313 175.312 174.990 0.015 0.000 1.190 161 C CA -0.290 58.732 59.018 0.007 0.000 1.704 161 C CB -0.746 27.004 27.740 0.017 0.000 2.293 161 C HN 0.553 nan 8.230 nan 0.000 0.523 162 V N 8.283 128.195 119.914 -0.002 0.000 2.394 162 V HA 0.495 4.596 4.120 -0.030 0.000 0.282 162 V C 0.226 176.311 176.094 -0.015 0.000 1.031 162 V CA -0.319 61.982 62.300 0.002 0.000 0.881 162 V CB 1.207 33.022 31.823 -0.013 0.000 0.982 162 V HN 0.774 nan 8.190 nan 0.000 0.451 163 R N 2.834 123.341 120.500 0.012 0.000 2.343 163 R HA 0.622 4.943 4.340 -0.030 0.000 0.320 163 R C -0.663 175.552 176.300 -0.141 0.000 0.956 163 R CA -0.273 55.775 56.100 -0.087 0.000 0.836 163 R CB 1.738 32.053 30.300 0.026 0.000 1.151 163 R HN 0.698 nan 8.270 nan 0.000 0.450 164 S N 3.235 118.715 115.700 -0.366 0.000 2.454 164 S HA 0.572 5.024 4.470 -0.030 0.000 0.306 164 S C -0.937 173.405 174.600 -0.429 0.000 1.100 164 S CA -0.587 57.482 58.200 -0.217 0.000 1.087 164 S CB 0.747 63.878 63.200 -0.114 0.000 1.019 164 S HN 0.304 nan 8.310 nan 0.000 0.480 165 F N 0.671 120.619 119.950 -0.003 0.000 2.593 165 F HA 0.386 4.894 4.527 -0.031 0.000 0.320 165 F C 1.072 176.877 175.800 0.009 0.000 1.060 165 F CA -0.982 57.020 58.000 0.002 0.000 0.940 165 F CB 1.229 40.225 39.000 -0.007 0.000 1.268 165 F HN 0.371 nan 8.300 nan 0.000 0.475 166 D N 0.014 120.537 120.400 0.206 0.000 2.117 166 D HA -0.045 4.577 4.640 -0.030 0.000 0.198 166 D C 0.530 176.903 176.300 0.123 0.000 0.982 166 D CA 1.411 55.491 54.000 0.132 0.000 0.828 166 D CB 0.042 40.911 40.800 0.114 0.000 0.967 166 D HN 0.364 nan 8.370 nan 0.000 0.464 167 S N -2.319 113.461 115.700 0.133 0.000 2.599 167 S HA 0.385 4.837 4.470 -0.030 0.000 0.287 167 S C 0.884 175.518 174.600 0.056 0.000 1.105 167 S CA -0.710 57.550 58.200 0.099 0.000 0.899 167 S CB 1.991 65.246 63.200 0.092 0.000 1.100 167 S HN -0.104 nan 8.310 nan 0.000 0.482 168 T N 1.677 116.260 114.554 0.049 0.000 2.720 168 T HA -0.110 4.222 4.350 -0.030 0.000 0.268 168 T C 1.702 176.348 174.700 -0.090 0.000 1.037 168 T CA 1.789 63.877 62.100 -0.021 0.000 1.144 168 T CB -0.565 68.287 68.868 -0.028 0.000 0.864 168 T HN 0.535 nan 8.240 nan 0.000 0.444 169 L N 1.377 122.568 121.223 -0.052 0.000 2.042 169 L HA -0.071 4.251 4.340 -0.030 0.000 0.210 169 L C 2.272 179.060 176.870 -0.137 0.000 1.076 169 L CA 1.819 56.614 54.840 -0.075 0.000 0.749 169 L CB -0.676 41.391 42.059 0.014 0.000 0.893 169 L HN 0.265 nan 8.230 nan 0.000 0.432 170 E N -1.102 119.034 120.200 -0.107 0.000 2.085 170 E HA -0.211 4.120 4.350 -0.030 0.000 0.194 170 E C 2.173 178.494 176.600 -0.465 0.000 0.994 170 E CA 1.603 57.886 56.400 -0.195 0.000 0.801 170 E CB -0.211 29.455 29.700 -0.057 0.000 0.743 170 E HN 0.410 nan 8.360 nan 0.000 0.453 171 V N 1.250 120.922 119.914 -0.403 0.000 2.287 171 V HA -0.280 3.821 4.120 -0.030 0.000 0.248 171 V C 2.203 178.049 176.094 -0.413 0.000 1.053 171 V CA 1.684 63.716 62.300 -0.446 0.000 1.027 171 V CB -0.363 31.341 31.823 -0.197 0.000 0.646 171 V HN 0.270 nan 8.190 nan 0.000 0.447 172 I N -1.012 119.323 120.570 -0.391 0.000 2.286 172 I HA -0.211 3.941 4.170 -0.030 0.000 0.245 172 I C 2.438 178.242 176.117 -0.522 0.000 1.104 172 I CA 1.182 62.180 61.300 -0.502 0.000 1.397 172 I CB -0.299 37.278 38.000 -0.704 0.000 1.072 172 I HN 0.238 nan 8.210 nan 0.000 0.417 173 M N -0.113 119.226 119.600 -0.435 0.000 2.296 173 M HA -0.177 4.285 4.480 -0.030 0.000 0.265 173 M C 2.158 178.271 176.300 -0.311 0.000 1.064 173 M CA 1.411 56.486 55.300 -0.374 0.000 1.109 173 M CB -1.103 31.403 32.600 -0.157 0.000 1.396 173 M HN 0.175 nan 8.290 nan 0.000 0.430 174 E N 0.371 120.364 120.200 -0.345 0.000 2.110 174 E HA -0.108 4.224 4.350 -0.030 0.000 0.193 174 E C 1.911 178.390 176.600 -0.201 0.000 0.988 174 E CA 1.161 57.393 56.400 -0.280 0.000 0.804 174 E CB 0.053 29.454 29.700 -0.498 0.000 0.745 174 E HN 0.263 nan 8.360 nan 0.000 0.458 175 V N 0.184 119.942 119.914 -0.260 0.000 2.407 175 V HA -0.111 3.991 4.120 -0.030 0.000 0.245 175 V C 2.401 178.361 176.094 -0.224 0.000 1.041 175 V CA 1.634 63.806 62.300 -0.214 0.000 1.040 175 V CB -0.468 31.215 31.823 -0.233 0.000 0.671 175 V HN 0.136 nan 8.190 nan 0.000 0.455 176 R N -0.139 120.142 120.500 -0.365 0.000 2.120 176 R HA -0.126 4.196 4.340 -0.030 0.000 0.234 176 R C 1.561 177.631 176.300 -0.383 0.000 1.123 176 R CA 1.603 57.431 56.100 -0.453 0.000 0.975 176 R CB -0.479 29.405 30.300 -0.693 0.000 0.866 176 R HN 0.571 nan 8.270 nan 0.000 0.446 177 Y N -1.014 119.250 120.300 -0.059 0.000 2.532 177 Y HA 0.346 4.878 4.550 -0.030 0.000 0.283 177 Y C 1.363 177.244 175.900 -0.030 0.000 1.181 177 Y CA -0.300 57.779 58.100 -0.035 0.000 1.256 177 Y CB 0.126 38.568 38.460 -0.030 0.000 1.112 177 Y HN 0.264 nan 8.280 nan 0.000 0.521 178 G N -0.023 108.818 108.800 0.068 0.000 2.148 178 G HA2 -0.319 3.623 3.960 -0.030 0.000 0.254 178 G HA3 -0.319 3.623 3.960 -0.030 0.000 0.254 178 G C 1.490 176.411 174.900 0.035 0.000 0.981 178 G CA 0.563 45.687 45.100 0.040 0.000 0.670 178 G HN 0.242 nan 8.290 nan 0.000 0.528 179 K N -0.061 120.361 120.400 0.036 0.000 2.167 179 K HA 0.173 4.475 4.320 -0.030 0.000 0.203 179 K C 0.976 177.595 176.600 0.032 0.000 1.052 179 K CA 0.830 57.141 56.287 0.041 0.000 0.956 179 K CB 0.102 32.637 32.500 0.057 0.000 0.735 179 K HN 0.363 nan 8.250 nan 0.000 0.451 180 S N 0.938 116.635 115.700 -0.005 0.000 2.532 180 S HA 0.263 4.715 4.470 -0.030 0.000 0.299 180 S C -2.088 172.473 174.600 -0.066 0.000 1.105 180 S CA -1.241 56.950 58.200 -0.015 0.000 1.018 180 S CB 2.268 65.462 63.200 -0.009 0.000 1.021 180 S HN -0.074 nan 8.310 nan 0.000 0.483 181 P HA 0.024 nan 4.420 nan 0.000 0.225 181 P C 0.301 177.457 177.300 -0.240 0.000 1.156 181 P CA 0.702 63.719 63.100 -0.139 0.000 0.787 181 P CB -0.033 31.598 31.700 -0.116 0.000 0.802 182 V N -4.543 115.204 119.914 -0.277 0.000 3.159 182 V HA 0.936 5.038 4.120 -0.030 0.000 0.308 182 V C -1.298 174.704 176.094 -0.153 0.000 1.190 182 V CA -1.323 60.826 62.300 -0.252 0.000 1.037 182 V CB 1.698 33.307 31.823 -0.356 0.000 1.060 182 V HN 0.101 nan 8.190 nan 0.000 0.437 183 A N 1.483 124.226 122.820 -0.128 0.000 2.485 183 A HA 0.973 5.275 4.320 -0.030 0.000 0.292 183 A C -1.185 176.361 177.584 -0.064 0.000 1.147 183 A CA -0.754 51.228 52.037 -0.093 0.000 0.750 183 A CB 2.159 21.077 19.000 -0.137 0.000 1.331 183 A HN 1.626 nan 8.150 nan 0.000 0.419 184 V N 1.170 121.059 119.914 -0.042 0.000 2.531 184 V HA 0.533 4.635 4.120 -0.030 0.000 0.301 184 V C -0.603 175.459 176.094 -0.053 0.000 1.034 184 V CA -0.171 62.110 62.300 -0.033 0.000 0.865 184 V CB 1.138 32.960 31.823 -0.001 0.000 0.995 184 V HN 0.735 nan 8.190 nan 0.000 0.424 185 L N 3.124 124.313 121.223 -0.057 0.000 2.309 185 L HA 0.626 4.948 4.340 -0.030 0.000 0.261 185 L C 0.018 176.854 176.870 -0.058 0.000 1.021 185 L CA -0.942 53.862 54.840 -0.059 0.000 0.823 185 L CB 2.452 44.478 42.059 -0.056 0.000 1.366 185 L HN 0.553 nan 8.230 nan 0.000 0.423 186 E N 1.388 121.560 120.200 -0.047 0.000 2.383 186 E HA 0.069 4.401 4.350 -0.030 0.000 0.264 186 E C -1.769 174.836 176.600 0.008 0.000 1.050 186 E CA -1.411 54.981 56.400 -0.013 0.000 0.896 186 E CB 0.613 30.350 29.700 0.062 0.000 0.982 186 E HN 0.312 nan 8.360 nan 0.000 0.424 187 P HA -0.219 nan 4.420 nan 0.000 0.216 187 P C 1.272 178.641 177.300 0.114 0.000 1.150 187 P CA 1.429 64.526 63.100 -0.006 0.000 0.837 187 P CB 0.163 31.753 31.700 -0.184 0.000 0.786 188 S N -1.299 114.485 115.700 0.140 0.000 2.357 188 S HA -0.102 4.350 4.470 -0.030 0.000 0.221 188 S C 2.023 176.724 174.600 0.167 0.000 1.031 188 S CA 1.329 59.696 58.200 0.278 0.000 0.982 188 S CB -1.688 61.742 63.200 0.384 0.000 0.853 188 S HN -0.053 nan 8.310 nan 0.000 0.458 189 V N 2.706 122.687 119.914 0.111 0.000 2.295 189 V HA -0.057 4.045 4.120 -0.030 0.000 0.246 189 V C 2.983 179.068 176.094 -0.016 0.000 1.049 189 V CA 1.891 64.187 62.300 -0.007 0.000 1.024 189 V CB -1.817 29.950 31.823 -0.094 0.000 0.648 189 V HN 0.652 nan 8.190 nan 0.000 0.447 190 G N -0.075 108.729 108.800 0.006 0.000 2.476 190 G HA2 -0.286 3.656 3.960 -0.030 0.000 0.218 190 G HA3 -0.286 3.656 3.960 -0.030 0.000 0.218 190 G C 1.732 176.646 174.900 0.023 0.000 1.164 190 G CA 0.941 46.043 45.100 0.003 0.000 0.768 190 G HN 0.447 nan 8.290 nan 0.000 0.560 191 R N -0.345 120.187 120.500 0.053 0.000 2.096 191 R HA -0.019 4.303 4.340 -0.030 0.000 0.235 191 R C 2.633 178.942 176.300 0.014 0.000 1.127 191 R CA 1.216 57.343 56.100 0.046 0.000 0.968 191 R CB -0.403 29.944 30.300 0.079 0.000 0.861 191 R HN 0.367 nan 8.270 nan 0.000 0.440 192 V N 0.628 120.540 119.914 -0.002 0.000 2.346 192 V HA -0.154 3.947 4.120 -0.030 0.000 0.244 192 V C 2.381 178.462 176.094 -0.021 0.000 1.037 192 V CA 1.616 63.897 62.300 -0.031 0.000 1.029 192 V CB -0.208 31.571 31.823 -0.074 0.000 0.663 192 V HN 0.259 nan 8.190 nan 0.000 0.454 193 V N -2.029 117.878 119.914 -0.011 0.000 2.719 193 V HA 0.008 4.110 4.120 -0.030 0.000 0.252 193 V C 2.015 178.209 176.094 0.166 0.000 1.065 193 V CA 1.375 63.702 62.300 0.044 0.000 1.086 193 V CB -0.596 31.232 31.823 0.009 0.000 0.700 193 V HN 0.432 nan 8.190 nan 0.000 0.467 194 L N -0.293 120.995 121.223 0.109 0.000 2.478 194 L HA 0.040 4.362 4.340 -0.030 0.000 0.223 194 L C 2.625 179.549 176.870 0.091 0.000 1.140 194 L CA 0.926 55.855 54.840 0.147 0.000 0.842 194 L CB -0.509 41.591 42.059 0.068 0.000 0.953 194 L HN 0.376 nan 8.230 nan 0.000 0.452 195 K N 0.080 120.498 120.400 0.030 0.000 2.152 195 K HA -0.181 4.121 4.320 -0.030 0.000 0.206 195 K C 1.032 177.588 176.600 -0.074 0.000 1.048 195 K CA 1.206 57.481 56.287 -0.021 0.000 0.933 195 K CB -0.042 32.436 32.500 -0.037 0.000 0.721 195 K HN 0.364 nan 8.250 nan 0.000 0.447 196 D N -0.562 119.762 120.400 -0.127 0.000 2.349 196 D HA -0.003 4.619 4.640 -0.030 0.000 0.215 196 D C -0.244 175.648 176.300 -0.681 0.000 1.016 196 D CA 0.640 54.396 54.000 -0.408 0.000 0.870 196 D CB 0.233 40.688 40.800 -0.576 0.000 0.917 196 D HN 0.079 nan 8.370 nan 0.000 0.524 197 F N 0.847 120.762 119.950 -0.060 0.000 2.531 197 F HA 0.245 4.754 4.527 -0.030 0.000 0.333 197 F C -1.634 174.132 175.800 -0.056 0.000 1.292 197 F CA -1.829 56.131 58.000 -0.068 0.000 1.184 197 F CB 1.661 40.607 39.000 -0.090 0.000 1.426 197 F HN -0.201 nan 8.300 nan 0.000 0.559 198 P HA -0.109 nan 4.420 nan 0.000 0.226 198 P C 0.753 178.072 177.300 0.031 0.000 1.153 198 P CA 1.129 64.243 63.100 0.023 0.000 0.777 198 P CB 0.393 32.087 31.700 -0.010 0.000 0.794 199 N N -0.259 118.467 118.700 0.044 0.000 2.521 199 N HA 0.055 4.777 4.740 -0.030 0.000 0.188 199 N C 0.729 176.250 175.510 0.018 0.000 1.146 199 N CA 0.467 53.535 53.050 0.029 0.000 0.893 199 N CB 0.089 38.593 38.487 0.028 0.000 0.975 199 N HN 0.306 nan 8.380 nan 0.000 0.451 200 L N 0.739 121.979 121.223 0.029 0.000 2.344 200 L HA 0.488 4.810 4.340 -0.030 0.000 0.272 200 L C -0.022 176.848 176.870 0.000 0.000 1.035 200 L CA -0.945 53.892 54.840 -0.006 0.000 0.807 200 L CB 1.811 43.852 42.059 -0.031 0.000 1.237 200 L HN -0.245 nan 8.230 nan 0.000 0.442 201 V N -0.699 119.206 119.914 -0.014 0.000 2.914 201 V HA 0.839 4.940 4.120 -0.030 0.000 0.314 201 V C -0.194 175.893 176.094 -0.012 0.000 1.084 201 V CA -0.904 61.393 62.300 -0.006 0.000 0.963 201 V CB 1.572 33.394 31.823 -0.002 0.000 1.025 201 V HN 0.822 nan 8.190 nan 0.000 0.432 202 A N 1.526 124.345 122.820 -0.002 0.000 2.305 202 A HA 0.849 5.151 4.320 -0.030 0.000 0.322 202 A C 0.103 177.691 177.584 0.006 0.000 1.187 202 A CA -0.125 51.911 52.037 -0.001 0.000 0.825 202 A CB 1.251 20.256 19.000 0.009 0.000 1.164 202 A HN 1.392 nan 8.150 nan 0.000 0.498 203 T N 1.357 115.916 114.554 0.007 0.000 2.881 203 T HA 0.488 4.820 4.350 -0.030 0.000 0.290 203 T C -0.233 174.479 174.700 0.020 0.000 1.000 203 T CA -0.701 61.409 62.100 0.017 0.000 0.978 203 T CB 0.735 69.617 68.868 0.024 0.000 0.997 203 T HN 0.816 nan 8.240 nan 0.000 0.443 204 R N 4.288 124.801 120.500 0.022 0.000 2.491 204 R HA 0.426 4.748 4.340 -0.030 0.000 0.283 204 R C -0.898 175.420 176.300 0.030 0.000 1.072 204 R CA -0.426 55.686 56.100 0.019 0.000 1.048 204 R CB 0.329 30.640 30.300 0.018 0.000 0.983 204 R HN 0.668 nan 8.270 nan 0.000 0.450 205 L N 4.824 126.064 121.223 0.029 0.000 2.343 205 L HA 0.333 4.655 4.340 -0.030 0.000 0.278 205 L C -0.511 176.380 176.870 0.035 0.000 0.996 205 L CA -0.586 54.284 54.840 0.050 0.000 0.831 205 L CB 1.739 43.843 42.059 0.075 0.000 1.232 205 L HN 0.800 nan 8.230 nan 0.000 0.413 206 E N 4.476 124.710 120.200 0.056 0.000 2.373 206 E HA 0.280 4.612 4.350 -0.030 0.000 0.267 206 E C -0.819 175.830 176.600 0.080 0.000 1.032 206 E CA -0.372 56.070 56.400 0.070 0.000 0.889 206 E CB 1.618 31.381 29.700 0.107 0.000 0.984 206 E HN 0.472 nan 8.360 nan 0.000 0.425 207 L N 4.330 125.623 121.223 0.118 0.000 2.357 207 L HA 0.360 4.682 4.340 -0.030 0.000 0.273 207 L C -1.932 175.104 176.870 0.277 0.000 1.080 207 L CA -2.176 52.720 54.840 0.093 0.000 0.803 207 L CB 0.728 42.844 42.059 0.095 0.000 1.174 207 L HN 0.343 nan 8.230 nan 0.000 0.443 208 P HA 0.115 nan 4.420 nan 0.000 0.272 208 P C -2.347 174.657 177.300 -0.494 0.000 1.230 208 P CA -1.421 61.621 63.100 -0.096 0.000 0.788 208 P CB 0.209 31.904 31.700 -0.009 0.000 0.949 209 P HA -0.148 nan 4.420 nan 0.000 0.218 209 P C 1.306 178.094 177.300 -0.853 0.000 1.149 209 P CA 1.486 63.550 63.100 -1.726 0.000 0.817 209 P CB -0.119 30.889 31.700 -1.153 0.000 0.785 210 E N -0.299 119.658 120.200 -0.405 0.000 2.265 210 E HA -0.135 4.197 4.350 -0.030 0.000 0.196 210 E C 1.280 177.845 176.600 -0.057 0.000 0.996 210 E CA 1.031 57.324 56.400 -0.180 0.000 0.832 210 E CB -1.394 28.253 29.700 -0.088 0.000 0.756 210 E HN 0.265 nan 8.360 nan 0.000 0.491 211 C N 0.375 119.673 119.300 -0.004 0.000 2.791 211 C HA 0.230 4.672 4.460 -0.030 0.000 0.270 211 C C 0.950 176.065 174.990 0.209 0.000 1.257 211 C CA -1.111 57.985 59.018 0.130 0.000 1.699 211 C CB -1.664 26.173 27.740 0.162 0.000 1.904 211 C HN 0.373 nan 8.230 nan 0.000 0.603 212 W N 1.776 123.022 121.300 -0.091 0.000 2.293 212 W HA 0.332 4.983 4.660 -0.016 0.000 0.342 212 W C 0.441 176.830 176.519 -0.216 0.000 1.274 212 W CA 0.021 57.282 57.345 -0.138 0.000 1.290 212 W CB 0.530 29.928 29.460 -0.104 0.000 1.176 212 W HN 0.108 nan 8.180 nan 0.000 0.570 213 V N 1.748 121.582 119.914 -0.134 0.000 3.102 213 V HA 0.615 4.717 4.120 -0.030 0.000 0.312 213 V C -0.460 175.489 176.094 -0.242 0.000 1.135 213 V CA -1.311 60.812 62.300 -0.295 0.000 1.022 213 V CB 1.550 32.943 31.823 -0.717 0.000 1.056 213 V HN 0.556 nan 8.190 nan 0.000 0.436 214 L N 0.969 122.074 121.223 -0.197 0.000 2.751 214 L HA 0.759 5.080 4.340 -0.030 0.000 0.241 214 L C 1.480 178.245 176.870 -0.174 0.000 1.146 214 L CA -0.076 54.668 54.840 -0.160 0.000 0.879 214 L CB 0.593 42.592 42.059 -0.101 0.000 1.687 214 L HN 0.997 nan 8.230 nan 0.000 0.527 215 G N -1.081 107.627 108.800 -0.153 0.000 2.570 215 G HA2 0.187 4.129 3.960 -0.030 0.000 0.276 215 G HA3 0.187 4.129 3.960 -0.030 0.000 0.276 215 G C -0.594 174.218 174.900 -0.148 0.000 1.346 215 G CA -0.496 44.504 45.100 -0.167 0.000 1.034 215 G HN 0.576 nan 8.290 nan 0.000 0.512 216 C N -0.626 118.558 119.300 -0.193 0.000 2.601 216 C HA 0.640 5.082 4.460 -0.030 0.000 0.409 216 C C 1.054 175.870 174.990 -0.291 0.000 1.293 216 C CA 0.082 58.944 59.018 -0.260 0.000 2.101 216 C CB 0.036 27.521 27.740 -0.425 0.000 2.639 216 C HN 0.840 nan 8.230 nan 0.000 0.592 217 G N 1.998 110.808 108.800 0.016 0.000 2.542 217 G HA2 0.567 4.509 3.960 -0.030 0.000 0.311 217 G HA3 0.567 4.509 3.960 -0.030 0.000 0.311 217 G C -1.317 173.838 174.900 0.425 0.000 1.298 217 G CA -0.541 44.688 45.100 0.215 0.000 0.973 217 G HN 0.845 nan 8.290 nan 0.000 0.487 218 L N 2.752 124.240 121.223 0.443 0.000 2.278 218 L HA 0.616 4.938 4.340 -0.030 0.000 0.287 218 L C 0.910 177.872 176.870 0.153 0.000 1.072 218 L CA -0.565 54.420 54.840 0.243 0.000 0.819 218 L CB 0.367 42.508 42.059 0.137 0.000 1.176 218 L HN 0.554 nan 8.230 nan 0.000 0.435 219 G N 4.792 113.651 108.800 0.098 0.000 2.403 219 G HA2 0.482 4.424 3.960 -0.030 0.000 0.259 219 G HA3 0.482 4.424 3.960 -0.030 0.000 0.259 219 G C -0.903 174.027 174.900 0.050 0.000 1.244 219 G CA -0.276 44.853 45.100 0.049 0.000 0.849 219 G HN 0.496 nan 8.290 nan 0.000 0.532 220 V N 1.484 121.429 119.914 0.052 0.000 2.841 220 V HA 0.655 4.757 4.120 -0.030 0.000 0.310 220 V C 0.560 176.681 176.094 0.046 0.000 1.090 220 V CA -1.044 61.297 62.300 0.068 0.000 0.930 220 V CB 1.581 33.463 31.823 0.098 0.000 1.014 220 V HN 1.192 nan 8.190 nan 0.000 0.425 221 A N 2.500 125.355 122.820 0.059 0.000 2.567 221 A HA 0.127 4.428 4.320 -0.030 0.000 0.240 221 A C 1.286 178.901 177.584 0.053 0.000 1.053 221 A CA 0.434 52.503 52.037 0.054 0.000 0.755 221 A CB -0.075 19.009 19.000 0.141 0.000 0.978 221 A HN 0.983 nan 8.150 nan 0.000 0.507 222 K N 0.955 121.371 120.400 0.027 0.000 2.283 222 K HA -0.137 4.164 4.320 -0.030 0.000 0.202 222 K C 0.288 176.906 176.600 0.029 0.000 1.048 222 K CA 1.541 57.841 56.287 0.022 0.000 0.948 222 K CB 0.062 32.565 32.500 0.005 0.000 0.742 222 K HN 0.903 nan 8.250 nan 0.000 0.458 223 D N -0.336 120.089 120.400 0.041 0.000 2.460 223 D HA -0.013 4.609 4.640 -0.030 0.000 0.229 223 D C -0.285 176.041 176.300 0.043 0.000 1.170 223 D CA -0.166 53.858 54.000 0.039 0.000 0.827 223 D CB 0.032 40.856 40.800 0.040 0.000 0.973 223 D HN 0.006 nan 8.370 nan 0.000 0.496 224 R N 1.117 121.645 120.500 0.045 0.000 2.868 224 R HA 0.223 4.545 4.340 -0.030 0.000 0.289 224 R C -1.844 174.473 176.300 0.029 0.000 1.443 224 R CA -1.340 54.783 56.100 0.037 0.000 1.651 224 R CB 1.095 31.424 30.300 0.048 0.000 1.242 224 R HN 0.037 nan 8.270 nan 0.000 0.621 225 P HA -0.243 nan 4.420 nan 0.000 0.218 225 P C 0.981 178.291 177.300 0.016 0.000 1.146 225 P CA 1.182 64.294 63.100 0.019 0.000 0.813 225 P CB 0.441 32.150 31.700 0.014 0.000 0.778 226 E N 0.884 121.091 120.200 0.012 0.000 2.006 226 E HA -0.204 4.128 4.350 -0.030 0.000 0.192 226 E C 2.080 178.684 176.600 0.006 0.000 0.993 226 E CA 1.062 57.465 56.400 0.006 0.000 0.808 226 E CB -0.435 29.265 29.700 0.001 0.000 0.764 226 E HN 0.196 nan 8.360 nan 0.000 0.449 227 E N 0.242 120.450 120.200 0.013 0.000 2.130 227 E HA -0.190 4.142 4.350 -0.030 0.000 0.196 227 E C 2.344 178.960 176.600 0.026 0.000 0.998 227 E CA 1.133 57.544 56.400 0.019 0.000 0.806 227 E CB -0.141 29.587 29.700 0.047 0.000 0.738 227 E HN 0.339 nan 8.360 nan 0.000 0.459 228 I N 0.928 121.519 120.570 0.035 0.000 2.208 228 I HA -0.338 3.814 4.170 -0.030 0.000 0.245 228 I C 2.709 178.842 176.117 0.026 0.000 1.097 228 I CA 1.608 62.932 61.300 0.040 0.000 1.363 228 I CB -0.346 37.678 38.000 0.040 0.000 1.051 228 I HN 0.241 nan 8.210 nan 0.000 0.413 229 Q N 0.441 120.250 119.800 0.015 0.000 2.079 229 Q HA -0.159 4.163 4.340 -0.030 0.000 0.200 229 Q C 1.870 177.868 176.000 -0.004 0.000 0.974 229 Q CA 2.320 58.128 55.803 0.008 0.000 0.840 229 Q CB -1.051 27.690 28.738 0.004 0.000 0.898 229 Q HN 0.269 nan 8.270 nan 0.000 0.430 230 T N 0.733 115.277 114.554 -0.017 0.000 2.821 230 T HA 0.012 4.344 4.350 -0.030 0.000 0.267 230 T C 1.738 176.403 174.700 -0.057 0.000 1.046 230 T CA 1.378 63.453 62.100 -0.042 0.000 1.139 230 T CB -0.182 68.650 68.868 -0.060 0.000 0.871 230 T HN 0.253 nan 8.240 nan 0.000 0.454 231 I N 0.548 121.092 120.570 -0.044 0.000 2.333 231 I HA -0.106 4.046 4.170 -0.030 0.000 0.246 231 I C 2.787 178.904 176.117 -0.000 0.000 1.106 231 I CA 0.938 62.212 61.300 -0.043 0.000 1.411 231 I CB -0.313 37.691 38.000 0.007 0.000 1.082 231 I HN 0.194 nan 8.210 nan 0.000 0.420 232 Q N 0.384 120.196 119.800 0.021 0.000 2.062 232 Q HA -0.346 3.975 4.340 -0.030 0.000 0.209 232 Q C 2.252 178.266 176.000 0.025 0.000 0.996 232 Q CA 2.233 58.057 55.803 0.035 0.000 0.859 232 Q CB -0.087 28.672 28.738 0.034 0.000 0.920 232 Q HN 0.303 nan 8.270 nan 0.000 0.415 233 Q N -0.283 119.520 119.800 0.006 0.000 2.084 233 Q HA -0.142 4.180 4.340 -0.030 0.000 0.202 233 Q C 1.770 177.766 176.000 -0.006 0.000 0.978 233 Q CA 1.893 57.696 55.803 -0.000 0.000 0.844 233 Q CB -0.511 28.221 28.738 -0.011 0.000 0.898 233 Q HN 0.455 nan 8.270 nan 0.000 0.426 234 A N 0.112 122.917 122.820 -0.026 0.000 1.883 234 A HA -0.185 4.117 4.320 -0.030 0.000 0.217 234 A C 2.161 179.743 177.584 -0.004 0.000 1.186 234 A CA 1.626 53.642 52.037 -0.036 0.000 0.624 234 A CB -0.820 18.130 19.000 -0.084 0.000 0.822 234 A HN 0.472 nan 8.150 nan 0.000 0.444 235 I N -0.523 120.058 120.570 0.018 0.000 2.142 235 I HA -0.247 3.905 4.170 -0.030 0.000 0.240 235 I C 2.638 178.797 176.117 0.069 0.000 1.078 235 I CA 1.884 63.220 61.300 0.060 0.000 1.343 235 I CB -0.675 37.385 38.000 0.100 0.000 1.046 235 I HN 0.277 nan 8.210 nan 0.000 0.405 236 T N 0.034 114.622 114.554 0.057 0.000 2.720 236 T HA -0.185 4.147 4.350 -0.030 0.000 0.268 236 T C 1.473 176.198 174.700 0.042 0.000 1.037 236 T CA 1.614 63.746 62.100 0.053 0.000 1.144 236 T CB -0.343 68.550 68.868 0.041 0.000 0.864 236 T HN 0.302 nan 8.240 nan 0.000 0.444 237 D N 1.163 121.580 120.400 0.028 0.000 2.117 237 D HA -0.001 4.621 4.640 -0.030 0.000 0.197 237 D C 2.107 178.425 176.300 0.029 0.000 0.987 237 D CA 0.726 54.739 54.000 0.021 0.000 0.829 237 D CB -0.446 40.357 40.800 0.005 0.000 0.961 237 D HN 0.316 nan 8.370 nan 0.000 0.460 238 L N 0.388 121.631 121.223 0.034 0.000 2.131 238 L HA -0.129 4.193 4.340 -0.030 0.000 0.210 238 L C 2.290 179.202 176.870 0.068 0.000 1.092 238 L CA 1.082 55.949 54.840 0.045 0.000 0.759 238 L CB -0.220 41.866 42.059 0.045 0.000 0.903 238 L HN -0.037 nan 8.230 nan 0.000 0.435 239 K N -0.413 120.035 120.400 0.080 0.000 2.062 239 K HA -0.065 4.236 4.320 -0.030 0.000 0.205 239 K C 2.298 178.939 176.600 0.068 0.000 1.051 239 K CA 1.305 57.647 56.287 0.092 0.000 0.941 239 K CB -0.105 32.458 32.500 0.104 0.000 0.719 239 K HN 0.118 nan 8.250 nan 0.000 0.440 240 S N 1.572 117.303 115.700 0.053 0.000 2.402 240 S HA -0.179 4.273 4.470 -0.030 0.000 0.233 240 S C 1.407 176.030 174.600 0.038 0.000 1.030 240 S CA 1.489 59.713 58.200 0.041 0.000 1.003 240 S CB -0.200 63.019 63.200 0.031 0.000 0.813 240 S HN 0.367 nan 8.310 nan 0.000 0.477 241 E N -0.223 120.001 120.200 0.041 0.000 2.479 241 E HA 0.256 4.587 4.350 -0.030 0.000 0.193 241 E C 1.309 177.936 176.600 0.044 0.000 1.049 241 E CA 0.259 56.681 56.400 0.036 0.000 0.870 241 E CB 0.083 29.802 29.700 0.031 0.000 0.944 241 E HN 0.510 nan 8.360 nan 0.000 0.492 242 G N 0.858 109.692 108.800 0.057 0.000 2.168 242 G HA2 -0.325 3.617 3.960 -0.030 0.000 0.263 242 G HA3 -0.325 3.617 3.960 -0.030 0.000 0.263 242 G C 1.064 176.012 174.900 0.079 0.000 0.977 242 G CA 0.503 45.643 45.100 0.066 0.000 0.659 242 G HN 0.257 nan 8.290 nan 0.000 0.533 243 V N 0.614 120.576 119.914 0.080 0.000 2.379 243 V HA -0.073 4.028 4.120 -0.030 0.000 0.245 243 V C 2.772 178.946 176.094 0.133 0.000 1.044 243 V CA 2.101 64.453 62.300 0.087 0.000 1.036 243 V CB -0.385 31.476 31.823 0.064 0.000 0.664 243 V HN 0.566 nan 8.190 nan 0.000 0.453 244 I N -0.252 120.416 120.570 0.163 0.000 2.315 244 I HA -0.243 3.909 4.170 -0.030 0.000 0.248 244 I C 2.598 178.894 176.117 0.297 0.000 1.117 244 I CA 1.141 62.599 61.300 0.263 0.000 1.404 244 I CB -0.316 37.864 38.000 0.300 0.000 1.071 244 I HN 0.333 nan 8.210 nan 0.000 0.419 245 Q N 0.190 120.113 119.800 0.206 0.000 2.084 245 Q HA -0.177 4.145 4.340 -0.030 0.000 0.202 245 Q C 2.423 178.510 176.000 0.145 0.000 0.978 245 Q CA 1.857 57.761 55.803 0.167 0.000 0.844 245 Q CB -0.573 28.235 28.738 0.116 0.000 0.898 245 Q HN 0.360 nan 8.270 nan 0.000 0.426 246 S N -0.402 115.376 115.700 0.131 0.000 2.383 246 S HA -0.052 4.400 4.470 -0.030 0.000 0.227 246 S C 1.735 176.420 174.600 0.142 0.000 1.026 246 S CA 0.655 58.916 58.200 0.102 0.000 0.981 246 S CB -0.148 63.098 63.200 0.077 0.000 0.818 246 S HN 0.349 nan 8.310 nan 0.000 0.472 247 L N 1.336 122.704 121.223 0.241 0.000 2.083 247 L HA -0.082 4.240 4.340 -0.030 0.000 0.209 247 L C 3.006 180.172 176.870 0.492 0.000 1.083 247 L CA 1.715 56.807 54.840 0.421 0.000 0.752 247 L CB -1.381 40.965 42.059 0.480 0.000 0.899 247 L HN 0.543 nan 8.230 nan 0.000 0.433 248 T N -2.465 112.289 114.554 0.334 0.000 2.759 248 T HA -0.218 4.114 4.350 -0.030 0.000 0.269 248 T C 1.811 176.527 174.700 0.026 0.000 1.042 248 T CA 1.123 63.249 62.100 0.043 0.000 1.140 248 T CB -0.215 68.668 68.868 0.024 0.000 0.864 248 T HN 0.295 nan 8.240 nan 0.000 0.455 249 K N 1.096 121.526 120.400 0.049 0.000 2.025 249 K HA 0.001 4.303 4.320 -0.030 0.000 0.207 249 K C 2.548 179.112 176.600 -0.059 0.000 1.049 249 K CA 1.188 57.472 56.287 -0.005 0.000 0.933 249 K CB -0.227 32.273 32.500 -0.000 0.000 0.714 249 K HN 0.374 nan 8.250 nan 0.000 0.438 250 K N 0.292 120.643 120.400 -0.081 0.000 2.074 250 K HA -0.187 4.115 4.320 -0.030 0.000 0.209 250 K C 1.025 177.331 176.600 -0.491 0.000 1.048 250 K CA 1.676 57.779 56.287 -0.308 0.000 0.926 250 K CB -0.064 32.210 32.500 -0.376 0.000 0.713 250 K HN 0.236 nan 8.250 nan 0.000 0.444 251 W N 1.166 122.453 121.300 -0.021 0.000 3.330 251 W HA 0.201 4.843 4.660 -0.030 0.000 0.348 251 W C -0.256 176.164 176.519 -0.166 0.000 1.205 251 W CA -0.309 56.991 57.345 -0.074 0.000 1.841 251 W CB 0.384 29.803 29.460 -0.068 0.000 1.084 251 W HN 0.187 nan 8.180 nan 0.000 0.665 252 Q N -0.343 119.447 119.800 -0.016 0.000 2.494 252 Q HA -0.249 4.072 4.340 -0.030 0.000 0.272 252 Q C 0.677 176.627 176.000 -0.083 0.000 1.145 252 Q CA 0.722 56.493 55.803 -0.053 0.000 0.943 252 Q CB -2.116 26.594 28.738 -0.047 0.000 1.338 252 Q HN 0.479 nan 8.270 nan 0.000 0.492 253 L N -0.432 120.710 121.223 -0.136 0.000 2.513 253 L HA 0.085 4.407 4.340 -0.030 0.000 0.222 253 L C 0.636 177.505 176.870 -0.002 0.000 1.096 253 L CA 0.331 55.060 54.840 -0.185 0.000 0.857 253 L CB 0.362 42.024 42.059 -0.662 0.000 1.026 253 L HN 0.133 nan 8.230 nan 0.000 0.469 254 S N 0.676 116.374 115.700 -0.003 0.000 2.481 254 S HA 0.157 4.609 4.470 -0.030 0.000 0.282 254 S C 0.119 174.716 174.600 -0.006 0.000 1.243 254 S CA -0.202 58.024 58.200 0.044 0.000 1.078 254 S CB 1.088 64.306 63.200 0.030 0.000 0.916 254 S HN 0.170 nan 8.310 nan 0.000 0.495 255 E N 2.490 122.681 120.200 -0.015 0.000 3.832 255 E HA 0.258 4.590 4.350 -0.030 0.000 0.250 255 E C 0.373 176.854 176.600 -0.198 0.000 1.215 255 E CA -0.168 56.143 56.400 -0.148 0.000 1.179 255 E CB 0.281 29.889 29.700 -0.153 0.000 1.270 255 E HN 0.410 nan 8.360 nan 0.000 0.405 256 V N 0.949 120.780 119.914 -0.138 0.000 2.453 256 V HA -0.319 3.783 4.120 -0.030 0.000 0.252 256 V C 2.121 178.106 176.094 -0.182 0.000 1.068 256 V CA 2.393 64.624 62.300 -0.115 0.000 1.070 256 V CB -0.327 31.454 31.823 -0.069 0.000 0.664 256 V HN 0.687 nan 8.190 nan 0.000 0.461 257 A N -0.700 121.938 122.820 -0.304 0.000 1.958 257 A HA -0.143 4.159 4.320 -0.030 0.000 0.221 257 A C 1.061 178.461 177.584 -0.307 0.000 1.178 257 A CA 2.191 54.029 52.037 -0.331 0.000 0.642 257 A CB -0.463 18.301 19.000 -0.394 0.000 0.816 257 A HN 0.806 nan 8.150 nan 0.000 0.453 258 Y N 0.000 120.276 120.300 -0.041 0.000 2.660 258 Y HA 0.000 4.534 4.550 -0.027 0.000 0.201 258 Y CA 0.000 58.063 58.100 -0.061 0.000 1.940 258 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 258 Y HN 0.000 nan 8.280 nan 0.000 0.758