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 2ik8_1_C DATA FIRST_RESID 33 DATA SEQUENCE EVKLLLLGAG ESGKSTIVKQ MKIIHEAGYS EEECKQYKAV VYSNTIQSII DATA SEQUENCE AIIRAMGRLK IDFGDSARAD DARQLFVLAX XXXXXXMTAE LAGVIKRLWK DATA SEQUENCE DSGVQACFNR SREYQLNDSA AYYLNDLDRI AQPNYIPTQQ DVLRTRVKTT DATA SEQUENCE GIVETHFTFK DLHFKMFDVG GQRSERKKWI HCFEGVTAII FCVALSDYDL DATA SEQUENCE VLAEDEEMNR MHESMKLFDS ICNNKWFTDT SIILFLNKKD LFEEKIKKSP DATA SEQUENCE LTICYPEYAG SNTYEEAAAY IQCQFEDLNK RKDTKEIYTH FTCATDTKNV DATA SEQUENCE QFVFDAVTDV IIKNNL 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.499 176.600 -0.168 0.000 1.382 33 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 33 E CB 0.000 29.663 29.700 -0.063 0.000 0.812 34 V N 3.080 122.828 119.914 -0.277 0.000 2.378 34 V HA 0.321 4.440 4.120 -0.001 0.000 0.288 34 V C -0.065 175.956 176.094 -0.122 0.000 1.016 34 V CA -0.655 61.464 62.300 -0.301 0.000 0.840 34 V CB 1.649 33.048 31.823 -0.707 0.000 0.994 34 V HN 0.446 nan 8.190 nan 0.000 0.431 35 K N 4.843 125.246 120.400 0.004 0.000 2.264 35 K HA 0.584 4.903 4.320 -0.001 0.000 0.277 35 K C -1.240 175.460 176.600 0.168 0.000 1.067 35 K CA -0.559 55.811 56.287 0.138 0.000 0.900 35 K CB 1.017 33.582 32.500 0.109 0.000 1.124 35 K HN 0.509 nan 8.250 nan 0.000 0.469 36 L N 5.620 127.012 121.223 0.283 0.000 2.322 36 L HA 0.457 4.796 4.340 -0.001 0.000 0.281 36 L C -1.650 175.371 176.870 0.251 0.000 1.014 36 L CA -0.735 54.262 54.840 0.262 0.000 0.815 36 L CB 1.380 43.667 42.059 0.380 0.000 1.247 36 L HN 0.602 nan 8.230 nan 0.000 0.421 37 L N 5.626 126.911 121.223 0.103 0.000 2.296 37 L HA 0.483 4.822 4.340 -0.001 0.000 0.286 37 L C -0.686 176.149 176.870 -0.060 0.000 1.023 37 L CA 0.030 54.886 54.840 0.026 0.000 0.812 37 L CB 1.556 43.562 42.059 -0.088 0.000 1.223 37 L HN 0.510 nan 8.230 nan 0.000 0.421 38 L N 5.661 126.838 121.223 -0.076 0.000 2.259 38 L HA 0.482 4.821 4.340 -0.001 0.000 0.288 38 L C -0.657 176.028 176.870 -0.307 0.000 1.051 38 L CA -0.009 54.734 54.840 -0.162 0.000 0.824 38 L CB 0.358 42.356 42.059 -0.101 0.000 1.206 38 L HN 0.450 nan 8.230 nan 0.000 0.429 39 L N 2.803 123.789 121.223 -0.395 0.000 2.301 39 L HA 0.985 5.324 4.340 -0.001 0.000 0.264 39 L C 0.262 176.702 176.870 -0.716 0.000 1.016 39 L CA -0.828 53.638 54.840 -0.624 0.000 0.821 39 L CB 2.102 43.828 42.059 -0.556 0.000 1.346 39 L HN 0.635 nan 8.230 nan 0.000 0.429 40 G N 0.049 108.487 108.800 -0.603 0.000 2.350 40 G HA2 0.422 4.381 3.960 -0.001 0.000 0.304 40 G HA3 0.422 4.381 3.960 -0.001 0.000 0.304 40 G C -1.501 173.394 174.900 -0.008 0.000 1.421 40 G CA -0.220 44.490 45.100 -0.650 0.000 0.934 40 G HN 0.812 nan 8.290 nan 0.000 0.632 41 A N -0.521 122.332 122.820 0.055 0.000 2.346 41 A HA 0.751 5.070 4.320 -0.001 0.000 0.252 41 A C 1.353 178.998 177.584 0.102 0.000 1.089 41 A CA 0.767 52.895 52.037 0.151 0.000 0.797 41 A CB -0.017 19.084 19.000 0.168 0.000 1.047 41 A HN 2.365 nan 8.150 nan 0.000 0.494 42 G N -0.822 108.044 108.800 0.109 0.000 2.414 42 G HA2 0.386 4.345 3.960 -0.001 0.000 0.236 42 G HA3 0.386 4.345 3.960 -0.001 0.000 0.236 42 G C 0.188 175.124 174.900 0.060 0.000 1.293 42 G CA 0.606 45.757 45.100 0.085 0.000 0.869 42 G HN 1.021 nan 8.290 nan 0.000 0.556 43 E N -0.184 120.045 120.200 0.048 0.000 3.286 43 E HA -0.305 4.044 4.350 -0.001 0.000 0.292 43 E C 1.714 178.331 176.600 0.027 0.000 0.928 43 E CA 0.805 57.227 56.400 0.037 0.000 0.982 43 E CB -1.630 28.093 29.700 0.038 0.000 1.500 43 E HN 0.696 nan 8.360 nan 0.000 0.441 44 S N -0.857 114.853 115.700 0.017 0.000 2.470 44 S HA 0.217 4.686 4.470 -0.001 0.000 0.225 44 S C 1.589 176.190 174.600 0.003 0.000 1.006 44 S CA 0.752 58.954 58.200 0.003 0.000 0.934 44 S CB 0.863 64.043 63.200 -0.034 0.000 0.778 44 S HN 0.972 nan 8.310 nan 0.000 0.517 45 G N 1.034 109.835 108.800 0.002 0.000 2.151 45 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.140 45 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.140 45 G C 0.572 175.475 174.900 0.005 0.000 1.020 45 G CA 0.108 45.214 45.100 0.009 0.000 0.688 45 G HN 0.453 nan 8.290 nan 0.000 0.500 46 K N 0.645 121.034 120.400 -0.019 0.000 2.002 46 K HA -0.015 4.304 4.320 -0.001 0.000 0.209 46 K C 2.585 179.175 176.600 -0.017 0.000 1.048 46 K CA 1.737 58.002 56.287 -0.037 0.000 0.930 46 K CB -0.257 32.201 32.500 -0.071 0.000 0.714 46 K HN 0.264 nan 8.250 nan 0.000 0.438 47 S N 0.670 116.367 115.700 -0.005 0.000 2.399 47 S HA -0.116 4.354 4.470 -0.001 0.000 0.231 47 S C 1.967 176.567 174.600 0.001 0.000 1.022 47 S CA 1.666 59.871 58.200 0.007 0.000 0.983 47 S CB -0.413 62.802 63.200 0.025 0.000 0.803 47 S HN 0.363 nan 8.310 nan 0.000 0.480 48 T N 2.856 117.406 114.554 -0.007 0.000 2.708 48 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 48 T C 1.713 176.394 174.700 -0.032 0.000 1.037 48 T CA 0.917 63.003 62.100 -0.024 0.000 1.146 48 T CB -0.289 68.561 68.868 -0.029 0.000 0.865 48 T HN 0.242 nan 8.240 nan 0.000 0.435 49 I N 1.235 121.798 120.570 -0.012 0.000 2.226 49 I HA -0.101 4.068 4.170 -0.001 0.000 0.245 49 I C 2.600 178.662 176.117 -0.092 0.000 1.100 49 I CA 0.908 62.196 61.300 -0.020 0.000 1.374 49 I CB -1.478 36.553 38.000 0.052 0.000 1.057 49 I HN 0.119 nan 8.210 nan 0.000 0.413 50 V N 1.340 121.215 119.914 -0.065 0.000 2.392 50 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 50 V C 2.526 178.559 176.094 -0.103 0.000 1.059 50 V CA 1.623 63.874 62.300 -0.080 0.000 1.051 50 V CB -0.739 31.070 31.823 -0.024 0.000 0.658 50 V HN 0.432 nan 8.190 nan 0.000 0.455 51 K N -0.477 119.895 120.400 -0.048 0.000 2.097 51 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 51 K C 2.194 178.743 176.600 -0.085 0.000 1.049 51 K CA 1.191 57.481 56.287 0.005 0.000 0.933 51 K CB -0.248 32.287 32.500 0.058 0.000 0.717 51 K HN 0.461 nan 8.250 nan 0.000 0.442 52 Q N -0.004 119.705 119.800 -0.151 0.000 2.224 52 Q HA -0.020 4.319 4.340 -0.001 0.000 0.203 52 Q C 2.076 177.828 176.000 -0.413 0.000 0.970 52 Q CA 0.916 56.578 55.803 -0.235 0.000 0.865 52 Q CB -0.021 28.593 28.738 -0.207 0.000 0.922 52 Q HN 0.372 nan 8.270 nan 0.000 0.445 53 M N 0.540 119.835 119.600 -0.507 0.000 2.200 53 M HA -0.101 4.378 4.480 -0.001 0.000 0.265 53 M C 2.481 178.402 176.300 -0.632 0.000 1.066 53 M CA 1.748 56.563 55.300 -0.809 0.000 1.127 53 M CB -1.273 30.672 32.600 -1.092 0.000 1.379 53 M HN 0.149 nan 8.290 nan 0.000 0.420 54 K N 1.284 121.436 120.400 -0.414 0.000 2.001 54 K HA -0.145 4.174 4.320 -0.001 0.000 0.214 54 K C 1.882 178.276 176.600 -0.343 0.000 1.050 54 K CA 2.118 58.203 56.287 -0.338 0.000 0.934 54 K CB -1.604 30.691 32.500 -0.342 0.000 0.718 54 K HN 0.409 nan 8.250 nan 0.000 0.443 55 I N 0.224 120.605 120.570 -0.315 0.000 2.099 55 I HA -0.262 3.907 4.170 -0.001 0.000 0.239 55 I C 2.668 178.610 176.117 -0.291 0.000 1.066 55 I CA 1.885 63.035 61.300 -0.251 0.000 1.324 55 I CB -0.225 37.678 38.000 -0.160 0.000 1.037 55 I HN 0.293 nan 8.210 nan 0.000 0.401 56 I N -0.518 119.796 120.570 -0.427 0.000 2.252 56 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 56 I C 1.897 177.671 176.117 -0.572 0.000 1.102 56 I CA 1.701 62.664 61.300 -0.561 0.000 1.385 56 I CB -0.381 37.120 38.000 -0.831 0.000 1.064 56 I HN 0.308 nan 8.210 nan 0.000 0.414 57 H N -0.684 118.173 119.070 -0.354 0.000 2.705 57 H HA 0.235 4.791 4.556 -0.001 0.000 0.269 57 H C 0.864 176.120 175.328 -0.120 0.000 0.998 57 H CA 0.573 56.480 56.048 -0.236 0.000 1.193 57 H CB 0.580 30.146 29.762 -0.326 0.000 1.485 57 H HN 0.285 nan 8.280 nan 0.000 0.521 58 E N 0.944 121.093 120.200 -0.085 0.000 3.858 58 E HA 0.601 4.950 4.350 -0.001 0.000 0.208 58 E C 0.438 176.974 176.600 -0.107 0.000 1.041 58 E CA -0.174 56.192 56.400 -0.056 0.000 1.368 58 E CB -0.320 29.343 29.700 -0.061 0.000 1.176 58 E HN 0.490 nan 8.360 nan 0.000 0.448 59 A N -0.468 122.296 122.820 -0.093 0.000 2.475 59 A HA 0.283 4.602 4.320 -0.001 0.000 0.295 59 A C 1.707 179.216 177.584 -0.124 0.000 1.457 59 A CA 1.024 53.010 52.037 -0.086 0.000 0.734 59 A CB -2.096 16.872 19.000 -0.053 0.000 1.118 59 A HN 2.379 nan 8.150 nan 0.000 0.400 60 G N -0.647 108.066 108.800 -0.144 0.000 2.606 60 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.285 60 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.285 60 G C -0.247 174.534 174.900 -0.198 0.000 1.311 60 G CA 0.624 45.651 45.100 -0.122 0.000 0.922 60 G HN 1.831 nan 8.290 nan 0.000 0.559 61 Y N 1.075 121.329 120.300 -0.076 0.000 2.328 61 Y HA 0.539 5.089 4.550 -0.001 0.000 0.333 61 Y C 1.106 176.979 175.900 -0.045 0.000 0.958 61 Y CA 0.100 58.163 58.100 -0.061 0.000 1.167 61 Y CB 1.622 40.028 38.460 -0.091 0.000 1.151 61 Y HN 0.973 nan 8.280 nan 0.000 0.470 62 S N 1.713 117.468 115.700 0.092 0.000 2.569 62 S HA -0.066 4.403 4.470 -0.001 0.000 0.274 62 S C 1.324 175.963 174.600 0.064 0.000 1.353 62 S CA -0.022 58.211 58.200 0.055 0.000 1.023 62 S CB 0.886 64.105 63.200 0.032 0.000 0.876 62 S HN 0.911 nan 8.310 nan 0.000 0.540 63 E N 1.506 121.722 120.200 0.026 0.000 2.153 63 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 63 E C 2.368 178.969 176.600 0.002 0.000 0.988 63 E CA 1.431 57.833 56.400 0.004 0.000 0.811 63 E CB -0.500 29.195 29.700 -0.008 0.000 0.746 63 E HN 0.937 nan 8.360 nan 0.000 0.466 64 E N 1.097 121.306 120.200 0.015 0.000 2.107 64 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 64 E C 1.631 178.253 176.600 0.038 0.000 0.982 64 E CA 1.255 57.663 56.400 0.013 0.000 0.809 64 E CB -0.555 29.151 29.700 0.010 0.000 0.756 64 E HN 0.450 nan 8.360 nan 0.000 0.459 65 E N -0.507 119.747 120.200 0.089 0.000 2.106 65 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 65 E C 2.287 179.007 176.600 0.200 0.000 0.984 65 E CA 0.937 57.444 56.400 0.179 0.000 0.806 65 E CB -0.351 29.535 29.700 0.310 0.000 0.750 65 E HN 0.604 nan 8.360 nan 0.000 0.458 66 C N 1.093 120.452 119.300 0.098 0.000 2.411 66 C HA -0.158 4.302 4.460 -0.001 0.000 0.279 66 C C 2.971 177.943 174.990 -0.029 0.000 1.288 66 C CA 1.530 60.544 59.018 -0.008 0.000 1.764 66 C CB -1.000 26.692 27.740 -0.079 0.000 1.974 66 C HN 0.544 nan 8.230 nan 0.000 0.498 67 K N -0.015 120.362 120.400 -0.039 0.000 2.057 67 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 67 K C 1.865 178.425 176.600 -0.067 0.000 1.049 67 K CA 2.039 58.276 56.287 -0.082 0.000 0.931 67 K CB -1.137 31.326 32.500 -0.061 0.000 0.714 67 K HN 0.597 nan 8.250 nan 0.000 0.440 68 Q N -0.951 118.830 119.800 -0.033 0.000 2.181 68 Q HA -0.124 4.215 4.340 -0.001 0.000 0.205 68 Q C 2.043 177.934 176.000 -0.182 0.000 0.980 68 Q CA 1.711 57.450 55.803 -0.105 0.000 0.862 68 Q CB -0.654 28.005 28.738 -0.132 0.000 0.905 68 Q HN 0.919 nan 8.270 nan 0.000 0.429 69 Y N 0.441 120.653 120.300 -0.147 0.000 2.546 69 Y HA 0.032 4.581 4.550 -0.001 0.000 0.287 69 Y C 2.567 178.321 175.900 -0.244 0.000 1.158 69 Y CA 0.855 58.851 58.100 -0.174 0.000 1.307 69 Y CB -0.591 37.754 38.460 -0.191 0.000 1.036 69 Y HN 0.341 nan 8.280 nan 0.000 0.532 70 K N 0.930 121.224 120.400 -0.178 0.000 2.059 70 K HA -0.232 4.087 4.320 -0.001 0.000 0.212 70 K C 2.318 178.557 176.600 -0.603 0.000 1.050 70 K CA 1.721 57.749 56.287 -0.431 0.000 0.927 70 K CB -1.596 30.675 32.500 -0.382 0.000 0.714 70 K HN 0.433 nan 8.250 nan 0.000 0.447 71 A N 0.546 123.194 122.820 -0.288 0.000 1.927 71 A HA -0.079 4.240 4.320 -0.001 0.000 0.220 71 A C 2.635 180.151 177.584 -0.112 0.000 1.185 71 A CA 2.264 54.224 52.037 -0.128 0.000 0.639 71 A CB -0.691 18.267 19.000 -0.069 0.000 0.820 71 A HN 0.447 nan 8.150 nan 0.000 0.451 72 V N -0.708 119.133 119.914 -0.122 0.000 2.307 72 V HA -0.203 3.916 4.120 -0.001 0.000 0.245 72 V C 2.539 178.560 176.094 -0.123 0.000 1.045 72 V CA 1.757 64.018 62.300 -0.065 0.000 1.024 72 V CB -0.924 30.911 31.823 0.020 0.000 0.651 72 V HN 0.361 nan 8.190 nan 0.000 0.449 73 V N -0.596 119.181 119.914 -0.229 0.000 2.252 73 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 73 V C 2.342 178.231 176.094 -0.341 0.000 1.056 73 V CA 2.303 64.342 62.300 -0.435 0.000 1.022 73 V CB -0.845 30.744 31.823 -0.391 0.000 0.641 73 V HN 0.481 nan 8.190 nan 0.000 0.445 74 Y N 0.379 120.573 120.300 -0.177 0.000 2.053 74 Y HA -0.256 4.294 4.550 -0.001 0.000 0.277 74 Y C 3.009 178.828 175.900 -0.135 0.000 1.159 74 Y CA 1.451 59.464 58.100 -0.146 0.000 1.125 74 Y CB -1.580 36.834 38.460 -0.077 0.000 0.969 74 Y HN 0.212 nan 8.280 nan 0.000 0.492 75 S N -0.060 115.681 115.700 0.069 0.000 2.365 75 S HA -0.257 4.212 4.470 -0.001 0.000 0.225 75 S C 1.962 176.561 174.600 -0.002 0.000 1.039 75 S CA 1.755 59.970 58.200 0.024 0.000 1.033 75 S CB -0.593 62.618 63.200 0.018 0.000 0.887 75 S HN 0.603 nan 8.310 nan 0.000 0.447 76 N N -0.392 118.287 118.700 -0.034 0.000 2.061 76 N HA -0.120 4.620 4.740 -0.001 0.000 0.193 76 N C 1.733 177.255 175.510 0.019 0.000 1.030 76 N CA 1.872 54.926 53.050 0.006 0.000 0.856 76 N CB -0.368 38.118 38.487 -0.002 0.000 1.023 76 N HN 0.436 nan 8.380 nan 0.000 0.424 77 T N 1.816 116.328 114.554 -0.069 0.000 2.684 77 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 77 T C 2.049 176.724 174.700 -0.042 0.000 1.036 77 T CA 0.866 62.938 62.100 -0.046 0.000 1.148 77 T CB -0.273 68.536 68.868 -0.099 0.000 0.863 77 T HN 0.191 nan 8.240 nan 0.000 0.436 78 I N 1.483 122.027 120.570 -0.043 0.000 2.127 78 I HA -0.263 3.907 4.170 -0.001 0.000 0.241 78 I C 3.494 179.583 176.117 -0.047 0.000 1.075 78 I CA 1.959 63.223 61.300 -0.061 0.000 1.334 78 I CB -0.973 36.993 38.000 -0.056 0.000 1.040 78 I HN 0.330 nan 8.210 nan 0.000 0.405 79 Q N 0.335 120.131 119.800 -0.007 0.000 2.135 79 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 79 Q C 2.253 178.285 176.000 0.053 0.000 0.981 79 Q CA 2.399 58.217 55.803 0.024 0.000 0.856 79 Q CB -1.268 27.498 28.738 0.048 0.000 0.902 79 Q HN 0.566 nan 8.270 nan 0.000 0.425 80 S N 0.319 116.058 115.700 0.065 0.000 2.354 80 S HA -0.121 4.348 4.470 -0.001 0.000 0.219 80 S C 2.013 176.680 174.600 0.112 0.000 1.035 80 S CA 1.329 59.594 58.200 0.108 0.000 1.037 80 S CB -0.408 62.845 63.200 0.089 0.000 0.956 80 S HN 0.677 nan 8.310 nan 0.000 0.428 81 I N 1.848 122.447 120.570 0.048 0.000 2.361 81 I HA -0.096 4.073 4.170 -0.001 0.000 0.251 81 I C 1.806 177.949 176.117 0.043 0.000 1.133 81 I CA 0.968 62.309 61.300 0.067 0.000 1.413 81 I CB -0.382 37.628 38.000 0.017 0.000 1.073 81 I HN 0.277 nan 8.210 nan 0.000 0.424 82 I N 0.398 120.950 120.570 -0.031 0.000 2.163 82 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 82 I C 2.631 178.809 176.117 0.102 0.000 1.085 82 I CA 1.383 62.650 61.300 -0.055 0.000 1.347 82 I CB -0.709 37.220 38.000 -0.119 0.000 1.044 82 I HN 0.315 nan 8.210 nan 0.000 0.408 83 A N 1.268 124.150 122.820 0.104 0.000 1.873 83 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 83 A C 2.242 179.791 177.584 -0.059 0.000 1.193 83 A CA 1.976 54.069 52.037 0.094 0.000 0.629 83 A CB -1.029 18.100 19.000 0.215 0.000 0.826 83 A HN 0.439 nan 8.150 nan 0.000 0.447 84 I N -0.597 120.004 120.570 0.051 0.000 2.361 84 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 84 I C 2.210 178.297 176.117 -0.049 0.000 1.133 84 I CA 1.197 62.495 61.300 -0.002 0.000 1.413 84 I CB -0.321 37.844 38.000 0.275 0.000 1.073 84 I HN 0.307 nan 8.210 nan 0.000 0.424 85 I N 0.298 120.909 120.570 0.068 0.000 2.353 85 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 85 I C 2.694 178.853 176.117 0.069 0.000 1.119 85 I CA 1.068 62.445 61.300 0.129 0.000 1.417 85 I CB -0.315 37.873 38.000 0.313 0.000 1.078 85 I HN 0.098 nan 8.210 nan 0.000 0.421 86 R N 0.870 121.410 120.500 0.067 0.000 2.073 86 R HA -0.148 4.191 4.340 -0.001 0.000 0.234 86 R C 2.493 178.715 176.300 -0.130 0.000 1.134 86 R CA 1.618 57.714 56.100 -0.008 0.000 0.952 86 R CB -0.548 29.763 30.300 0.019 0.000 0.850 86 R HN 0.351 nan 8.270 nan 0.000 0.433 87 A N 0.993 123.629 122.820 -0.307 0.000 1.908 87 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 87 A C 2.187 179.638 177.584 -0.223 0.000 1.181 87 A CA 1.525 53.311 52.037 -0.418 0.000 0.627 87 A CB -0.486 17.838 19.000 -1.127 0.000 0.818 87 A HN 0.224 nan 8.150 nan 0.000 0.445 88 M N -0.707 118.774 119.600 -0.197 0.000 2.082 88 M HA -0.173 4.306 4.480 -0.001 0.000 0.258 88 M C 2.309 178.522 176.300 -0.144 0.000 1.069 88 M CA 1.658 56.848 55.300 -0.183 0.000 1.102 88 M CB -0.660 31.772 32.600 -0.281 0.000 1.336 88 M HN 0.537 nan 8.290 nan 0.000 0.404 89 G N -0.146 108.588 108.800 -0.110 0.000 2.404 89 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.215 89 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.215 89 G C 1.619 176.484 174.900 -0.059 0.000 1.174 89 G CA 0.510 45.566 45.100 -0.072 0.000 0.780 89 G HN 0.370 nan 8.290 nan 0.000 0.537 90 R N -0.143 120.319 120.500 -0.063 0.000 2.081 90 R HA 0.069 4.408 4.340 -0.001 0.000 0.235 90 R C 2.410 178.693 176.300 -0.027 0.000 1.131 90 R CA 0.916 56.991 56.100 -0.040 0.000 0.960 90 R CB -0.459 29.819 30.300 -0.038 0.000 0.856 90 R HN 0.342 nan 8.270 nan 0.000 0.436 91 L N 0.781 121.983 121.223 -0.034 0.000 2.599 91 L HA 0.087 4.426 4.340 -0.001 0.000 0.230 91 L C 0.933 177.789 176.870 -0.024 0.000 1.141 91 L CA 0.429 55.262 54.840 -0.011 0.000 0.877 91 L CB -0.464 41.602 42.059 0.011 0.000 1.009 91 L HN 0.240 nan 8.230 nan 0.000 0.447 92 K N 1.127 121.502 120.400 -0.042 0.000 3.393 92 K HA -0.192 4.127 4.320 -0.001 0.000 0.272 92 K C -0.323 176.244 176.600 -0.056 0.000 1.004 92 K CA 1.312 57.572 56.287 -0.044 0.000 0.764 92 K CB -3.116 29.369 32.500 -0.025 0.000 1.373 92 K HN 0.445 nan 8.250 nan 0.000 0.458 93 I N 1.877 122.391 120.570 -0.092 0.000 2.362 93 I HA 0.279 4.448 4.170 -0.001 0.000 0.289 93 I C 0.164 176.166 176.117 -0.192 0.000 0.994 93 I CA -1.102 60.132 61.300 -0.111 0.000 1.158 93 I CB 1.654 39.591 38.000 -0.106 0.000 1.315 93 I HN 0.353 nan 8.210 nan 0.000 0.451 94 D N 5.036 125.356 120.400 -0.133 0.000 2.363 94 D HA 0.208 4.848 4.640 -0.001 0.000 0.240 94 D C -0.213 175.970 176.300 -0.196 0.000 1.236 94 D CA 0.314 54.237 54.000 -0.129 0.000 0.927 94 D CB 0.608 41.402 40.800 -0.010 0.000 1.150 94 D HN 0.066 nan 8.370 nan 0.000 0.458 95 F N -0.309 119.648 119.950 0.012 0.000 2.378 95 F HA 0.310 4.836 4.527 -0.001 0.000 0.319 95 F C 1.867 177.668 175.800 0.001 0.000 1.155 95 F CA -0.258 57.747 58.000 0.009 0.000 1.157 95 F CB 0.593 39.600 39.000 0.012 0.000 1.252 95 F HN 0.337 nan 8.300 nan 0.000 0.550 96 G N -0.241 108.684 108.800 0.209 0.000 2.414 96 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.215 96 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.215 96 G C -0.067 174.893 174.900 0.099 0.000 1.188 96 G CA 0.612 45.777 45.100 0.107 0.000 0.783 96 G HN 0.547 nan 8.290 nan 0.000 0.537 97 D N -0.473 119.986 120.400 0.100 0.000 2.344 97 D HA 0.294 4.933 4.640 -0.001 0.000 0.239 97 D C 1.525 177.830 176.300 0.008 0.000 1.064 97 D CA -0.044 53.979 54.000 0.039 0.000 0.829 97 D CB 1.812 42.612 40.800 -0.001 0.000 1.129 97 D HN 0.142 nan 8.370 nan 0.000 0.506 98 S N 2.421 118.130 115.700 0.014 0.000 2.465 98 S HA -0.175 4.294 4.470 -0.001 0.000 0.241 98 S C 1.928 176.454 174.600 -0.123 0.000 1.000 98 S CA 0.794 58.983 58.200 -0.018 0.000 0.964 98 S CB -0.133 63.078 63.200 0.018 0.000 0.763 98 S HN 0.514 nan 8.310 nan 0.000 0.512 99 A N 2.248 125.001 122.820 -0.112 0.000 2.131 99 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 99 A C 2.209 179.661 177.584 -0.220 0.000 1.158 99 A CA 0.846 52.806 52.037 -0.128 0.000 0.665 99 A CB -0.418 18.532 19.000 -0.084 0.000 0.795 99 A HN 0.372 nan 8.150 nan 0.000 0.460 100 R N -0.328 119.946 120.500 -0.376 0.000 2.189 100 R HA 0.004 4.344 4.340 -0.001 0.000 0.223 100 R C 2.286 178.149 176.300 -0.729 0.000 1.092 100 R CA 1.046 56.792 56.100 -0.590 0.000 0.989 100 R CB -1.063 28.706 30.300 -0.885 0.000 0.876 100 R HN 0.539 nan 8.270 nan 0.000 0.457 101 A N 1.898 124.331 122.820 -0.645 0.000 1.903 101 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 101 A C 1.846 179.333 177.584 -0.162 0.000 1.191 101 A CA 1.998 53.842 52.037 -0.321 0.000 0.638 101 A CB -0.475 18.446 19.000 -0.132 0.000 0.823 101 A HN 0.198 nan 8.150 nan 0.000 0.451 102 D N -0.192 120.124 120.400 -0.140 0.000 2.104 102 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 102 D C 1.347 177.611 176.300 -0.059 0.000 0.994 102 D CA 1.645 55.600 54.000 -0.075 0.000 0.830 102 D CB -0.344 40.417 40.800 -0.066 0.000 0.959 102 D HN 0.424 nan 8.370 nan 0.000 0.452 103 D N 0.333 120.676 120.400 -0.096 0.000 2.183 103 D HA -0.052 4.587 4.640 -0.001 0.000 0.203 103 D C 1.969 178.263 176.300 -0.010 0.000 0.969 103 D CA 0.747 54.712 54.000 -0.058 0.000 0.842 103 D CB -0.233 40.523 40.800 -0.073 0.000 0.957 103 D HN 0.123 nan 8.370 nan 0.000 0.484 104 A N 1.073 123.892 122.820 -0.002 0.000 1.930 104 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 104 A C 2.175 179.912 177.584 0.256 0.000 1.175 104 A CA 1.048 53.177 52.037 0.152 0.000 0.627 104 A CB -0.333 18.812 19.000 0.241 0.000 0.815 104 A HN 0.103 nan 8.150 nan 0.000 0.443 105 R N -0.945 119.650 120.500 0.158 0.000 2.075 105 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 105 R C 2.348 178.743 176.300 0.159 0.000 1.126 105 R CA 1.294 57.495 56.100 0.170 0.000 0.963 105 R CB -0.269 30.075 30.300 0.075 0.000 0.858 105 R HN 0.489 nan 8.270 nan 0.000 0.435 106 Q N 0.739 120.587 119.800 0.080 0.000 2.119 106 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 106 Q C 2.202 178.219 176.000 0.028 0.000 0.972 106 Q CA 0.922 56.751 55.803 0.043 0.000 0.847 106 Q CB -0.333 28.408 28.738 0.006 0.000 0.903 106 Q HN 0.206 nan 8.270 nan 0.000 0.433 107 L N 0.120 121.346 121.223 0.004 0.000 1.997 107 L HA -0.199 4.140 4.340 -0.001 0.000 0.216 107 L C 2.016 178.796 176.870 -0.149 0.000 1.074 107 L CA 1.868 56.641 54.840 -0.111 0.000 0.763 107 L CB -0.836 41.096 42.059 -0.211 0.000 0.890 107 L HN 0.055 nan 8.230 nan 0.000 0.434 108 F N -1.463 118.495 119.950 0.013 0.000 2.293 108 F HA -0.131 4.396 4.527 -0.001 0.000 0.300 108 F C 2.250 178.054 175.800 0.006 0.000 1.086 108 F CA 1.236 59.244 58.000 0.013 0.000 1.375 108 F CB -0.645 38.365 39.000 0.018 0.000 1.045 108 F HN -0.056 nan 8.300 nan 0.000 0.516 109 V N -0.184 119.822 119.914 0.153 0.000 2.407 109 V HA -0.210 3.910 4.120 -0.001 0.000 0.245 109 V C 2.257 178.374 176.094 0.038 0.000 1.041 109 V CA 1.266 63.617 62.300 0.085 0.000 1.040 109 V CB -0.537 31.323 31.823 0.061 0.000 0.671 109 V HN 0.256 nan 8.190 nan 0.000 0.455 110 L N 0.121 121.349 121.223 0.009 0.000 2.005 110 L HA 0.049 4.388 4.340 -0.001 0.000 0.207 110 L C 1.844 178.699 176.870 -0.025 0.000 1.072 110 L CA 1.029 55.857 54.840 -0.019 0.000 0.744 110 L CB -0.805 41.229 42.059 -0.043 0.000 0.895 110 L HN 0.343 nan 8.230 nan 0.000 0.433 120 T N 1.654 116.076 114.554 -0.220 0.000 2.952 120 T HA 0.867 5.216 4.350 -0.001 0.000 0.286 120 T C 0.961 175.585 174.700 -0.126 0.000 1.024 120 T CA -0.263 61.752 62.100 -0.141 0.000 1.029 120 T CB 1.646 70.455 68.868 -0.098 0.000 1.094 120 T HN 0.964 nan 8.240 nan 0.000 0.515 121 A N 0.106 122.871 122.820 -0.091 0.000 1.972 121 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 121 A C 2.222 179.765 177.584 -0.068 0.000 1.169 121 A CA 1.761 53.753 52.037 -0.075 0.000 0.635 121 A CB -1.023 17.944 19.000 -0.054 0.000 0.810 121 A HN 1.030 nan 8.150 nan 0.000 0.446 122 E N -0.558 119.604 120.200 -0.063 0.000 2.028 122 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 122 E C 1.935 178.497 176.600 -0.062 0.000 0.988 122 E CA 1.263 57.631 56.400 -0.054 0.000 0.799 122 E CB -0.228 29.444 29.700 -0.046 0.000 0.755 122 E HN 0.393 nan 8.360 nan 0.000 0.447 123 L N 1.353 122.528 121.223 -0.078 0.000 1.990 123 L HA -0.187 4.152 4.340 -0.001 0.000 0.213 123 L C 2.358 179.173 176.870 -0.092 0.000 1.072 123 L CA 2.490 57.276 54.840 -0.089 0.000 0.755 123 L CB -1.146 40.844 42.059 -0.115 0.000 0.889 123 L HN 0.225 nan 8.230 nan 0.000 0.432 124 A N -0.536 122.219 122.820 -0.109 0.000 1.903 124 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 124 A C 2.372 179.917 177.584 -0.066 0.000 1.191 124 A CA 2.136 54.112 52.037 -0.102 0.000 0.638 124 A CB -1.733 17.199 19.000 -0.114 0.000 0.823 124 A HN 0.591 nan 8.150 nan 0.000 0.451 125 G N -0.630 108.137 108.800 -0.056 0.000 2.514 125 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 125 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 125 G C 1.558 176.442 174.900 -0.028 0.000 1.198 125 G CA 1.424 46.501 45.100 -0.037 0.000 0.780 125 G HN 0.360 nan 8.290 nan 0.000 0.565 126 V N 1.285 121.178 119.914 -0.035 0.000 2.231 126 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 126 V C 2.852 178.940 176.094 -0.009 0.000 1.058 126 V CA 2.156 64.439 62.300 -0.028 0.000 1.022 126 V CB -0.436 31.363 31.823 -0.039 0.000 0.640 126 V HN 0.444 nan 8.190 nan 0.000 0.445 127 I N -0.015 120.543 120.570 -0.020 0.000 2.286 127 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 127 I C 2.812 178.965 176.117 0.060 0.000 1.115 127 I CA 1.814 63.115 61.300 0.002 0.000 1.392 127 I CB -0.674 37.296 38.000 -0.050 0.000 1.065 127 I HN 0.398 nan 8.210 nan 0.000 0.418 128 K N 1.094 121.516 120.400 0.037 0.000 2.097 128 K HA -0.109 4.210 4.320 -0.001 0.000 0.205 128 K C 2.135 178.795 176.600 0.101 0.000 1.050 128 K CA 1.190 57.524 56.287 0.079 0.000 0.938 128 K CB -0.736 31.781 32.500 0.028 0.000 0.718 128 K HN 0.360 nan 8.250 nan 0.000 0.442 129 R N -0.398 120.135 120.500 0.055 0.000 2.073 129 R HA 0.189 4.528 4.340 -0.001 0.000 0.229 129 R C 2.514 178.848 176.300 0.057 0.000 1.120 129 R CA 1.113 57.234 56.100 0.034 0.000 0.967 129 R CB -0.418 29.881 30.300 -0.001 0.000 0.862 129 R HN 0.332 nan 8.270 nan 0.000 0.436 130 L N -0.243 121.033 121.223 0.088 0.000 2.046 130 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 130 L C 2.400 179.392 176.870 0.203 0.000 1.077 130 L CA 1.200 56.128 54.840 0.147 0.000 0.747 130 L CB -0.442 41.714 42.059 0.161 0.000 0.896 130 L HN 0.478 nan 8.230 nan 0.000 0.432 131 W N 1.560 122.861 121.300 0.003 0.000 2.467 131 W HA -0.225 4.434 4.660 -0.001 0.000 0.275 131 W C 2.355 178.855 176.519 -0.031 0.000 1.239 131 W CA 1.626 58.953 57.345 -0.029 0.000 1.266 131 W CB 0.154 29.576 29.460 -0.065 0.000 1.112 131 W HN 0.085 nan 8.180 nan 0.000 0.576 132 K N 0.826 121.172 120.400 -0.090 0.000 2.288 132 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 132 K C 0.333 176.843 176.600 -0.150 0.000 1.048 132 K CA 1.391 57.569 56.287 -0.182 0.000 0.956 132 K CB -1.027 31.437 32.500 -0.060 0.000 0.746 132 K HN 0.273 nan 8.250 nan 0.000 0.461 133 D N -0.157 120.208 120.400 -0.058 0.000 2.455 133 D HA 0.051 4.690 4.640 -0.001 0.000 0.241 133 D C 1.504 177.784 176.300 -0.033 0.000 1.138 133 D CA 0.731 54.736 54.000 0.009 0.000 0.877 133 D CB 1.323 42.211 40.800 0.146 0.000 1.187 133 D HN 0.304 nan 8.370 nan 0.000 0.451 134 S N 2.018 117.707 115.700 -0.018 0.000 2.368 134 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 134 S C 2.127 176.716 174.600 -0.018 0.000 1.030 134 S CA 0.768 58.946 58.200 -0.037 0.000 0.999 134 S CB -0.603 62.587 63.200 -0.018 0.000 0.844 134 S HN 0.569 nan 8.310 nan 0.000 0.459 135 G N 0.962 109.771 108.800 0.016 0.000 2.443 135 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.219 135 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.219 135 G C 1.357 176.235 174.900 -0.038 0.000 1.131 135 G CA 0.856 45.943 45.100 -0.022 0.000 0.775 135 G HN 0.497 nan 8.290 nan 0.000 0.547 136 V N 0.161 120.085 119.914 0.017 0.000 2.719 136 V HA -0.083 4.036 4.120 -0.001 0.000 0.252 136 V C 2.793 178.914 176.094 0.045 0.000 1.065 136 V CA 1.245 63.578 62.300 0.055 0.000 1.086 136 V CB 0.026 31.933 31.823 0.139 0.000 0.700 136 V HN 0.263 nan 8.190 nan 0.000 0.467 137 Q N -0.004 119.760 119.800 -0.060 0.000 2.172 137 Q HA 0.002 4.341 4.340 -0.001 0.000 0.200 137 Q C 2.438 178.479 176.000 0.069 0.000 0.964 137 Q CA 1.548 57.304 55.803 -0.079 0.000 0.855 137 Q CB -0.448 28.171 28.738 -0.197 0.000 0.918 137 Q HN 0.629 nan 8.270 nan 0.000 0.444 138 A N 0.376 123.219 122.820 0.039 0.000 1.858 138 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 138 A C 2.494 180.134 177.584 0.094 0.000 1.190 138 A CA 1.574 53.640 52.037 0.048 0.000 0.617 138 A CB -1.254 17.754 19.000 0.013 0.000 0.827 138 A HN 0.492 nan 8.150 nan 0.000 0.443 139 C N -1.585 117.780 119.300 0.109 0.000 2.425 139 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 139 C C 2.440 177.626 174.990 0.326 0.000 1.280 139 C CA 1.130 60.257 59.018 0.181 0.000 1.744 139 C CB -1.669 26.135 27.740 0.107 0.000 1.989 139 C HN 0.629 nan 8.230 nan 0.000 0.491 140 F N 2.608 122.667 119.950 0.182 0.000 2.095 140 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 140 F C 2.015 177.889 175.800 0.123 0.000 1.104 140 F CA 2.303 60.436 58.000 0.222 0.000 1.232 140 F CB -0.748 38.380 39.000 0.214 0.000 0.987 140 F HN 0.227 nan 8.300 nan 0.000 0.475 141 N N 0.518 119.267 118.700 0.082 0.000 2.348 141 N HA -0.145 4.594 4.740 -0.001 0.000 0.185 141 N C 1.211 176.654 175.510 -0.111 0.000 1.019 141 N CA 1.105 54.123 53.050 -0.053 0.000 0.880 141 N CB -0.373 38.137 38.487 0.037 0.000 0.965 141 N HN 0.397 nan 8.380 nan 0.000 0.437 142 R N 0.071 120.544 120.500 -0.046 0.000 2.515 142 R HA 0.155 4.494 4.340 -0.001 0.000 0.294 142 R C 1.405 177.591 176.300 -0.190 0.000 1.021 142 R CA 0.009 56.078 56.100 -0.052 0.000 1.081 142 R CB 0.146 30.478 30.300 0.052 0.000 1.263 142 R HN 0.216 nan 8.270 nan 0.000 0.557 143 S N 1.147 116.595 115.700 -0.420 0.000 2.465 143 S HA -0.239 4.230 4.470 -0.001 0.000 0.241 143 S C 1.914 176.033 174.600 -0.801 0.000 1.000 143 S CA 0.968 58.581 58.200 -0.977 0.000 0.964 143 S CB -0.214 62.535 63.200 -0.752 0.000 0.763 143 S HN 0.481 nan 8.310 nan 0.000 0.512 144 R N 1.608 121.843 120.500 -0.442 0.000 2.200 144 R HA -0.018 4.322 4.340 -0.001 0.000 0.234 144 R C 1.514 177.669 176.300 -0.242 0.000 1.127 144 R CA 1.653 57.565 56.100 -0.314 0.000 0.989 144 R CB -0.639 29.517 30.300 -0.240 0.000 0.869 144 R HN 0.517 nan 8.270 nan 0.000 0.459 145 E N -0.029 120.041 120.200 -0.217 0.000 2.502 145 E HA 0.004 4.353 4.350 -0.001 0.000 0.194 145 E C -0.436 176.209 176.600 0.074 0.000 1.062 145 E CA 0.389 56.766 56.400 -0.039 0.000 0.867 145 E CB 0.109 29.846 29.700 0.060 0.000 0.888 145 E HN 0.562 nan 8.360 nan 0.000 0.510 146 Y N -2.564 117.724 120.300 -0.019 0.000 2.974 146 Y HA 0.447 4.996 4.550 -0.001 0.000 0.310 146 Y C -1.036 174.864 175.900 0.001 0.000 1.551 146 Y CA -1.508 56.593 58.100 0.000 0.000 1.084 146 Y CB 0.725 39.195 38.460 0.017 0.000 1.446 146 Y HN -0.389 nan 8.280 nan 0.000 0.472 147 Q N 1.923 121.871 119.800 0.247 0.000 2.394 147 Q HA 0.475 4.814 4.340 -0.001 0.000 0.259 147 Q C -1.832 174.282 176.000 0.190 0.000 1.021 147 Q CA -0.485 55.388 55.803 0.116 0.000 0.805 147 Q CB 2.298 31.098 28.738 0.104 0.000 1.226 147 Q HN 0.708 nan 8.270 nan 0.000 0.476 148 L N 3.016 124.283 121.223 0.075 0.000 2.385 148 L HA 0.440 4.779 4.340 -0.001 0.000 0.273 148 L C -0.462 176.461 176.870 0.089 0.000 0.990 148 L CA -0.414 54.512 54.840 0.143 0.000 0.821 148 L CB 1.533 43.677 42.059 0.141 0.000 1.279 148 L HN 0.382 nan 8.230 nan 0.000 0.412 149 N N 3.156 121.929 118.700 0.121 0.000 2.353 149 N HA -0.071 4.668 4.740 -0.001 0.000 0.248 149 N C 0.492 176.055 175.510 0.088 0.000 1.240 149 N CA 0.357 53.468 53.050 0.102 0.000 0.862 149 N CB 0.657 39.222 38.487 0.130 0.000 1.086 149 N HN 0.663 nan 8.380 nan 0.000 0.453 150 D N 0.697 121.129 120.400 0.054 0.000 2.182 150 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 150 D C 0.401 176.719 176.300 0.031 0.000 0.986 150 D CA 1.343 55.362 54.000 0.032 0.000 0.847 150 D CB 0.148 40.953 40.800 0.009 0.000 0.942 150 D HN 0.385 nan 8.370 nan 0.000 0.467 151 S N 0.228 115.938 115.700 0.016 0.000 2.597 151 S HA 0.265 4.734 4.470 -0.001 0.000 0.224 151 S C 1.692 176.281 174.600 -0.020 0.000 0.955 151 S CA -0.014 58.134 58.200 -0.088 0.000 0.933 151 S CB 0.719 63.773 63.200 -0.242 0.000 0.788 151 S HN 0.268 nan 8.310 nan 0.000 0.488 152 A N 2.470 125.350 122.820 0.100 0.000 1.849 152 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 152 A C 2.395 179.909 177.584 -0.118 0.000 1.202 152 A CA 1.866 53.952 52.037 0.081 0.000 0.629 152 A CB -1.326 17.816 19.000 0.237 0.000 0.834 152 A HN 0.574 nan 8.150 nan 0.000 0.447 153 A N -1.815 121.005 122.820 0.000 0.000 1.908 153 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 153 A C 2.148 179.660 177.584 -0.120 0.000 1.181 153 A CA 1.859 53.824 52.037 -0.119 0.000 0.627 153 A CB -0.904 18.228 19.000 0.221 0.000 0.818 153 A HN 0.816 nan 8.150 nan 0.000 0.445 154 Y N -0.608 119.577 120.300 -0.191 0.000 2.081 154 Y HA -0.313 4.237 4.550 -0.001 0.000 0.280 154 Y C 2.187 177.928 175.900 -0.266 0.000 1.163 154 Y CA 2.267 60.210 58.100 -0.262 0.000 1.135 154 Y CB -0.528 37.686 38.460 -0.410 0.000 0.970 154 Y HN 0.383 nan 8.280 nan 0.000 0.498 155 Y N -0.430 119.781 120.300 -0.148 0.000 2.184 155 Y HA -0.141 4.408 4.550 -0.001 0.000 0.290 155 Y C 2.468 178.140 175.900 -0.379 0.000 1.129 155 Y CA 1.276 59.219 58.100 -0.263 0.000 1.144 155 Y CB -1.009 37.392 38.460 -0.099 0.000 0.995 155 Y HN 0.107 nan 8.280 nan 0.000 0.513 156 L N -0.041 120.951 121.223 -0.384 0.000 2.083 156 L HA -0.239 4.100 4.340 -0.001 0.000 0.209 156 L C 1.645 178.143 176.870 -0.621 0.000 1.083 156 L CA 1.201 55.577 54.840 -0.774 0.000 0.752 156 L CB -0.474 40.549 42.059 -1.727 0.000 0.899 156 L HN 0.228 nan 8.230 nan 0.000 0.433 157 N N -0.584 117.879 118.700 -0.394 0.000 2.571 157 N HA -0.119 4.621 4.740 -0.001 0.000 0.189 157 N C 0.463 175.894 175.510 -0.132 0.000 1.154 157 N CA 0.870 53.870 53.050 -0.084 0.000 0.907 157 N CB -0.023 38.467 38.487 0.004 0.000 0.977 157 N HN 0.290 nan 8.380 nan 0.000 0.449 158 D N -0.359 119.909 120.400 -0.219 0.000 2.620 158 D HA 0.059 4.698 4.640 -0.001 0.000 0.260 158 D C 1.355 177.543 176.300 -0.185 0.000 1.367 158 D CA -0.283 53.593 54.000 -0.207 0.000 0.805 158 D CB 0.499 41.112 40.800 -0.311 0.000 1.096 158 D HN -0.008 nan 8.370 nan 0.000 0.488 159 L N 0.891 122.013 121.223 -0.168 0.000 2.127 159 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 159 L C 1.292 178.073 176.870 -0.148 0.000 1.089 159 L CA 1.940 56.684 54.840 -0.160 0.000 0.757 159 L CB -0.224 41.751 42.059 -0.141 0.000 0.899 159 L HN -0.128 nan 8.230 nan 0.000 0.434 160 D N -0.977 119.356 120.400 -0.112 0.000 2.117 160 D HA -0.202 4.437 4.640 -0.001 0.000 0.197 160 D C 2.342 178.571 176.300 -0.119 0.000 0.987 160 D CA 1.197 55.141 54.000 -0.094 0.000 0.829 160 D CB -0.048 40.716 40.800 -0.059 0.000 0.961 160 D HN 0.271 nan 8.370 nan 0.000 0.460 161 R N 0.172 120.586 120.500 -0.143 0.000 2.075 161 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 161 R C 1.649 177.726 176.300 -0.372 0.000 1.126 161 R CA 0.926 56.927 56.100 -0.164 0.000 0.963 161 R CB 0.013 30.238 30.300 -0.126 0.000 0.858 161 R HN 0.130 nan 8.270 nan 0.000 0.435 162 I N 0.598 120.865 120.570 -0.505 0.000 2.761 162 I HA -0.028 4.141 4.170 -0.001 0.000 0.261 162 I C 2.204 178.051 176.117 -0.450 0.000 1.198 162 I CA 0.851 61.613 61.300 -0.897 0.000 1.482 162 I CB -1.324 36.368 38.000 -0.513 0.000 1.100 162 I HN 0.194 nan 8.210 nan 0.000 0.445 163 A N 0.142 122.813 122.820 -0.249 0.000 2.119 163 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 163 A C 1.294 178.827 177.584 -0.086 0.000 1.152 163 A CA 0.320 52.264 52.037 -0.154 0.000 0.708 163 A CB -0.314 18.608 19.000 -0.130 0.000 0.805 163 A HN 0.334 nan 8.150 nan 0.000 0.460 164 Q N 0.212 119.977 119.800 -0.058 0.000 2.330 164 Q HA 0.093 4.432 4.340 -0.001 0.000 0.279 164 Q C -1.398 174.653 176.000 0.085 0.000 1.024 164 Q CA -1.402 54.410 55.803 0.016 0.000 0.900 164 Q CB 0.397 29.159 28.738 0.041 0.000 1.221 164 Q HN 0.296 nan 8.270 nan 0.000 0.396 165 P HA -0.165 nan 4.420 nan 0.000 0.214 165 P C 0.287 177.657 177.300 0.116 0.000 1.163 165 P CA 1.610 64.753 63.100 0.072 0.000 0.883 165 P CB -0.012 31.709 31.700 0.036 0.000 0.788 166 N N -0.574 118.188 118.700 0.103 0.000 3.229 166 N HA 0.157 4.896 4.740 -0.001 0.000 0.275 166 N C -0.857 174.732 175.510 0.132 0.000 1.225 166 N CA -0.714 52.390 53.050 0.091 0.000 1.119 166 N CB -1.204 37.314 38.487 0.052 0.000 1.392 166 N HN 0.227 nan 8.380 nan 0.000 0.520 167 Y N 0.892 121.216 120.300 0.041 0.000 2.328 167 Y HA 0.663 5.212 4.550 -0.001 0.000 0.337 167 Y C -0.731 175.179 175.900 0.018 0.000 0.966 167 Y CA -1.881 56.240 58.100 0.035 0.000 1.136 167 Y CB 0.925 39.422 38.460 0.062 0.000 1.170 167 Y HN 0.322 nan 8.280 nan 0.000 0.470 168 I N 9.088 129.352 120.570 -0.510 0.000 2.354 168 I HA 0.343 4.513 4.170 -0.001 0.000 0.286 168 I C -2.274 173.467 176.117 -0.627 0.000 1.007 168 I CA -2.188 58.780 61.300 -0.552 0.000 1.167 168 I CB 1.282 39.155 38.000 -0.213 0.000 1.320 168 I HN 0.520 nan 8.210 nan 0.000 0.458 169 P HA -0.037 nan 4.420 nan 0.000 0.264 169 P C -0.038 177.189 177.300 -0.122 0.000 1.179 169 P CA 0.215 63.133 63.100 -0.304 0.000 0.763 169 P CB 0.343 31.898 31.700 -0.243 0.000 0.806 170 T N -0.884 113.670 114.554 0.001 0.000 2.918 170 T HA 0.186 4.535 4.350 -0.001 0.000 0.283 170 T C 1.181 175.846 174.700 -0.058 0.000 1.001 170 T CA -0.579 61.518 62.100 -0.005 0.000 1.041 170 T CB 1.046 69.948 68.868 0.056 0.000 1.028 170 T HN 0.371 nan 8.240 nan 0.000 0.511 171 Q N 0.043 119.803 119.800 -0.067 0.000 2.173 171 Q HA -0.286 4.053 4.340 -0.001 0.000 0.208 171 Q C 2.250 178.171 176.000 -0.132 0.000 0.989 171 Q CA 2.130 57.868 55.803 -0.108 0.000 0.872 171 Q CB -0.194 28.517 28.738 -0.045 0.000 0.909 171 Q HN 0.815 nan 8.270 nan 0.000 0.420 172 Q N 0.362 120.121 119.800 -0.068 0.000 2.079 172 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 172 Q C 1.227 177.172 176.000 -0.091 0.000 0.974 172 Q CA 2.001 57.753 55.803 -0.085 0.000 0.840 172 Q CB -0.114 28.614 28.738 -0.017 0.000 0.898 172 Q HN 0.437 nan 8.270 nan 0.000 0.430 173 D N -0.756 119.683 120.400 0.065 0.000 2.149 173 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 173 D C 1.837 178.154 176.300 0.028 0.000 0.990 173 D CA 1.270 55.402 54.000 0.220 0.000 0.839 173 D CB -0.074 40.900 40.800 0.291 0.000 0.948 173 D HN 0.177 nan 8.370 nan 0.000 0.460 174 V N 0.978 120.760 119.914 -0.219 0.000 2.358 174 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 174 V C 2.592 178.428 176.094 -0.430 0.000 1.047 174 V CA 1.075 63.052 62.300 -0.539 0.000 1.035 174 V CB -0.430 30.811 31.823 -0.970 0.000 0.658 174 V HN 0.179 nan 8.190 nan 0.000 0.452 175 L N -0.543 120.489 121.223 -0.318 0.000 2.275 175 L HA -0.077 4.262 4.340 -0.001 0.000 0.215 175 L C 2.538 179.294 176.870 -0.190 0.000 1.119 175 L CA 0.976 55.678 54.840 -0.230 0.000 0.790 175 L CB -0.490 41.452 42.059 -0.196 0.000 0.919 175 L HN 0.203 nan 8.230 nan 0.000 0.443 176 R N 0.054 120.430 120.500 -0.207 0.000 2.307 176 R HA 0.026 4.366 4.340 -0.001 0.000 0.199 176 R C 0.857 177.178 176.300 0.034 0.000 1.000 176 R CA 0.392 56.360 56.100 -0.220 0.000 1.023 176 R CB -1.042 28.910 30.300 -0.580 0.000 0.908 176 R HN 0.411 nan 8.270 nan 0.000 0.473 177 T N -0.130 114.470 114.554 0.076 0.000 2.930 177 T HA 0.236 4.586 4.350 -0.001 0.000 0.306 177 T C 0.242 175.006 174.700 0.107 0.000 1.045 177 T CA -0.648 61.540 62.100 0.147 0.000 1.134 177 T CB 1.279 70.211 68.868 0.107 0.000 0.961 177 T HN -0.104 nan 8.240 nan 0.000 0.545 178 R N 1.932 122.508 120.500 0.127 0.000 2.310 178 R HA 0.591 4.930 4.340 -0.001 0.000 0.324 178 R C -1.767 174.583 176.300 0.082 0.000 0.955 178 R CA -1.090 55.067 56.100 0.094 0.000 0.830 178 R CB 0.528 30.889 30.300 0.101 0.000 1.154 178 R HN 0.607 nan 8.270 nan 0.000 0.458 179 V N 5.477 125.435 119.914 0.073 0.000 2.532 179 V HA 0.312 4.431 4.120 -0.001 0.000 0.294 179 V C -0.313 175.815 176.094 0.057 0.000 1.036 179 V CA -1.014 61.323 62.300 0.063 0.000 0.876 179 V CB 1.679 33.543 31.823 0.068 0.000 1.012 179 V HN 0.702 nan 8.190 nan 0.000 0.432 180 K N 3.021 123.452 120.400 0.053 0.000 2.419 180 K HA 0.178 4.497 4.320 -0.001 0.000 0.282 180 K C 0.172 176.805 176.600 0.054 0.000 1.056 180 K CA 0.057 56.377 56.287 0.054 0.000 1.035 180 K CB 0.380 32.913 32.500 0.054 0.000 0.921 180 K HN 0.747 nan 8.250 nan 0.000 0.472 181 T N 2.892 117.481 114.554 0.058 0.000 2.901 181 T HA 0.044 4.393 4.350 -0.001 0.000 0.301 181 T C 0.125 174.868 174.700 0.072 0.000 1.012 181 T CA -0.105 62.032 62.100 0.060 0.000 1.135 181 T CB 1.158 70.062 68.868 0.060 0.000 0.936 181 T HN 0.546 nan 8.240 nan 0.000 0.539 182 T N 1.820 116.414 114.554 0.067 0.000 2.890 182 T HA 0.618 4.967 4.350 -0.001 0.000 0.295 182 T C 0.266 175.013 174.700 0.079 0.000 0.993 182 T CA 0.692 62.838 62.100 0.076 0.000 0.979 182 T CB 0.053 68.958 68.868 0.060 0.000 0.967 182 T HN 1.124 nan 8.240 nan 0.000 0.441 183 G N 4.137 113.001 108.800 0.108 0.000 2.418 183 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.206 183 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.206 183 G C -1.169 173.807 174.900 0.128 0.000 1.202 183 G CA -0.338 44.829 45.100 0.111 0.000 1.061 183 G HN 0.959 nan 8.290 nan 0.000 0.563 184 I N 1.017 121.656 120.570 0.115 0.000 2.476 184 I HA 0.447 4.617 4.170 -0.001 0.000 0.281 184 I C -0.132 176.052 176.117 0.111 0.000 1.040 184 I CA -0.877 60.509 61.300 0.143 0.000 1.094 184 I CB 1.887 40.010 38.000 0.204 0.000 1.219 184 I HN 0.408 nan 8.210 nan 0.000 0.450 185 V N 4.063 124.020 119.914 0.071 0.000 2.394 185 V HA 0.587 4.706 4.120 -0.001 0.000 0.282 185 V C 0.521 176.571 176.094 -0.073 0.000 1.031 185 V CA -0.561 61.741 62.300 0.004 0.000 0.881 185 V CB 1.139 32.961 31.823 -0.001 0.000 0.982 185 V HN 0.807 nan 8.190 nan 0.000 0.451 186 E N 2.389 122.474 120.200 -0.190 0.000 2.113 186 E HA 0.607 4.957 4.350 -0.001 0.000 0.273 186 E C -0.058 176.346 176.600 -0.327 0.000 0.924 186 E CA -0.642 55.479 56.400 -0.465 0.000 0.764 186 E CB 1.299 30.612 29.700 -0.644 0.000 1.104 186 E HN 0.753 nan 8.360 nan 0.000 0.406 187 T N 2.339 116.758 114.554 -0.224 0.000 2.934 187 T HA 0.572 4.921 4.350 -0.001 0.000 0.283 187 T C -0.373 174.352 174.700 0.041 0.000 1.005 187 T CA -0.550 61.495 62.100 -0.091 0.000 1.041 187 T CB 0.522 69.422 68.868 0.054 0.000 1.042 187 T HN 0.613 nan 8.240 nan 0.000 0.505 188 H N 0.620 119.704 119.070 0.023 0.000 2.616 188 H HA 0.774 5.329 4.556 -0.001 0.000 0.353 188 H C -0.337 175.126 175.328 0.225 0.000 1.170 188 H CA -1.345 54.730 56.048 0.045 0.000 1.212 188 H CB 1.248 31.018 29.762 0.014 0.000 1.653 188 H HN 0.706 nan 8.280 nan 0.000 0.537 189 F N -2.262 117.835 119.950 0.244 0.000 2.900 189 F HA 0.552 5.079 4.527 -0.001 0.000 0.321 189 F C -1.553 174.423 175.800 0.294 0.000 1.160 189 F CA -0.801 57.317 58.000 0.196 0.000 0.890 189 F CB 0.978 40.034 39.000 0.094 0.000 1.334 189 F HN 0.327 nan 8.300 nan 0.000 0.459 190 T N 2.157 117.011 114.554 0.499 0.000 2.886 190 T HA 0.728 5.077 4.350 -0.001 0.000 0.292 190 T C -2.182 172.786 174.700 0.447 0.000 1.012 190 T CA -0.419 61.913 62.100 0.386 0.000 0.982 190 T CB 1.640 70.680 68.868 0.286 0.000 1.018 190 T HN 0.819 nan 8.240 nan 0.000 0.451 191 F N 1.693 121.763 119.950 0.200 0.000 2.672 191 F HA 0.452 4.979 4.527 -0.001 0.000 0.311 191 F C 0.219 176.094 175.800 0.125 0.000 1.113 191 F CA -0.993 57.030 58.000 0.040 0.000 0.996 191 F CB 1.509 40.318 39.000 -0.318 0.000 1.286 191 F HN 0.443 nan 8.300 nan 0.000 0.441 192 K N 3.396 123.285 120.400 -0.852 0.000 3.088 192 K HA -0.175 4.145 4.320 -0.001 0.000 0.273 192 K C -0.244 176.152 176.600 -0.340 0.000 1.111 192 K CA 1.492 57.321 56.287 -0.763 0.000 0.803 192 K CB -2.512 29.374 32.500 -1.023 0.000 1.226 192 K HN 1.103 nan 8.250 nan 0.000 0.485 193 D N -1.676 118.582 120.400 -0.238 0.000 2.739 193 D HA -0.187 4.453 4.640 -0.001 0.000 0.240 193 D C -0.199 175.932 176.300 -0.282 0.000 1.114 193 D CA 1.714 55.581 54.000 -0.221 0.000 0.695 193 D CB -1.384 39.314 40.800 -0.171 0.000 1.078 193 D HN 0.651 nan 8.370 nan 0.000 0.434 194 L N 0.210 121.262 121.223 -0.284 0.000 2.455 194 L HA 0.346 4.686 4.340 -0.001 0.000 0.264 194 L C -0.088 176.564 176.870 -0.364 0.000 0.968 194 L CA -0.912 53.707 54.840 -0.367 0.000 0.827 194 L CB 2.186 44.024 42.059 -0.368 0.000 1.317 194 L HN -0.027 nan 8.230 nan 0.000 0.407 195 H N 3.182 122.108 119.070 -0.240 0.000 2.741 195 H HA 0.305 4.860 4.556 -0.001 0.000 0.282 195 H C -0.870 174.245 175.328 -0.354 0.000 1.122 195 H CA -0.378 55.548 56.048 -0.202 0.000 1.293 195 H CB 0.468 30.127 29.762 -0.172 0.000 1.415 195 H HN 0.252 nan 8.280 nan 0.000 0.472 196 F N 1.707 121.458 119.950 -0.332 0.000 2.445 196 F HA 0.089 4.615 4.527 -0.001 0.000 0.359 196 F C 1.016 176.599 175.800 -0.363 0.000 1.101 196 F CA -0.328 57.374 58.000 -0.496 0.000 1.177 196 F CB 0.763 39.005 39.000 -1.263 0.000 1.110 196 F HN 0.008 nan 8.300 nan 0.000 0.522 197 K N 5.234 125.623 120.400 -0.019 0.000 2.296 197 K HA 0.339 4.658 4.320 -0.001 0.000 0.257 197 K C -0.201 176.504 176.600 0.175 0.000 1.088 197 K CA -0.514 55.818 56.287 0.075 0.000 0.980 197 K CB 0.951 33.538 32.500 0.144 0.000 1.430 197 K HN 0.750 nan 8.250 nan 0.000 0.441 198 M N 2.882 122.541 119.600 0.099 0.000 2.144 198 M HA 0.528 5.007 4.480 -0.001 0.000 0.356 198 M C -1.389 174.897 176.300 -0.024 0.000 1.217 198 M CA -0.304 55.108 55.300 0.186 0.000 1.087 198 M CB 0.387 33.161 32.600 0.291 0.000 1.609 198 M HN 0.488 nan 8.290 nan 0.000 0.467 199 F N 3.323 123.331 119.950 0.098 0.000 2.426 199 F HA 0.365 4.891 4.527 -0.001 0.000 0.348 199 F C -0.144 175.656 175.800 -0.000 0.000 1.124 199 F CA -0.632 57.401 58.000 0.054 0.000 1.008 199 F CB 1.182 40.215 39.000 0.055 0.000 1.139 199 F HN 0.550 nan 8.300 nan 0.000 0.452 200 D N 2.992 123.456 120.400 0.107 0.000 2.185 200 D HA 0.587 5.226 4.640 -0.001 0.000 0.247 200 D C -1.088 175.229 176.300 0.028 0.000 1.027 200 D CA -0.297 53.723 54.000 0.034 0.000 0.861 200 D CB 1.851 42.660 40.800 0.015 0.000 1.202 200 D HN 0.328 nan 8.370 nan 0.000 0.453 201 V N 0.068 119.957 119.914 -0.041 0.000 3.141 201 V HA 0.947 5.067 4.120 -0.001 0.000 0.312 201 V C 0.327 176.460 176.094 0.064 0.000 1.157 201 V CA -0.888 61.400 62.300 -0.019 0.000 1.041 201 V CB 1.390 33.062 31.823 -0.252 0.000 1.071 201 V HN 0.560 nan 8.190 nan 0.000 0.441 202 G N 0.197 109.110 108.800 0.190 0.000 2.390 202 G HA2 0.498 4.457 3.960 -0.001 0.000 0.270 202 G HA3 0.498 4.457 3.960 -0.001 0.000 0.270 202 G C 0.729 175.844 174.900 0.358 0.000 1.211 202 G CA 0.007 45.237 45.100 0.217 0.000 0.842 202 G HN 1.559 nan 8.290 nan 0.000 0.519 203 G N 0.876 109.833 108.800 0.261 0.000 2.838 203 G HA2 0.123 4.082 3.960 -0.001 0.000 0.210 203 G HA3 0.123 4.082 3.960 -0.001 0.000 0.210 203 G C 0.751 175.778 174.900 0.211 0.000 1.153 203 G CA -0.068 45.225 45.100 0.321 0.000 0.778 203 G HN 0.552 nan 8.290 nan 0.000 0.539 204 Q N 0.092 119.978 119.800 0.143 0.000 2.394 204 Q HA 0.368 4.707 4.340 -0.001 0.000 0.248 204 Q C 1.541 177.560 176.000 0.031 0.000 0.992 204 Q CA -0.134 55.717 55.803 0.080 0.000 0.888 204 Q CB 0.876 29.655 28.738 0.068 0.000 1.257 204 Q HN 0.153 nan 8.270 nan 0.000 0.462 205 R N 0.524 121.027 120.500 0.005 0.000 2.162 205 R HA -0.288 4.051 4.340 -0.001 0.000 0.245 205 R C 2.091 178.355 176.300 -0.060 0.000 1.129 205 R CA 2.128 58.203 56.100 -0.041 0.000 0.940 205 R CB -0.839 29.450 30.300 -0.018 0.000 0.875 205 R HN 0.884 nan 8.270 nan 0.000 0.437 206 S N 0.731 116.419 115.700 -0.018 0.000 2.420 206 S HA -0.158 4.311 4.470 -0.001 0.000 0.237 206 S C 1.596 176.190 174.600 -0.010 0.000 1.023 206 S CA 1.288 59.481 58.200 -0.011 0.000 0.991 206 S CB -0.128 63.080 63.200 0.014 0.000 0.792 206 S HN 0.298 nan 8.310 nan 0.000 0.488 207 E N 1.233 121.437 120.200 0.007 0.000 2.299 207 E HA 0.094 4.443 4.350 -0.001 0.000 0.193 207 E C 2.150 178.734 176.600 -0.027 0.000 0.998 207 E CA 0.282 56.721 56.400 0.066 0.000 0.851 207 E CB -0.217 29.590 29.700 0.178 0.000 0.795 207 E HN 0.668 nan 8.360 nan 0.000 0.492 208 R N 1.027 121.347 120.500 -0.300 0.000 2.189 208 R HA 0.013 4.352 4.340 -0.001 0.000 0.218 208 R C 2.086 178.055 176.300 -0.552 0.000 1.074 208 R CA 0.553 56.111 56.100 -0.903 0.000 0.991 208 R CB -0.079 29.623 30.300 -0.996 0.000 0.883 208 R HN 0.096 nan 8.270 nan 0.000 0.457 209 K N 1.104 121.354 120.400 -0.250 0.000 2.160 209 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 209 K C 1.440 177.988 176.600 -0.087 0.000 1.047 209 K CA 1.513 57.714 56.287 -0.143 0.000 0.930 209 K CB -0.079 32.383 32.500 -0.063 0.000 0.720 209 K HN 0.188 nan 8.250 nan 0.000 0.450 210 K N -0.754 119.669 120.400 0.038 0.000 2.393 210 K HA -0.011 4.308 4.320 -0.001 0.000 0.193 210 K C 1.344 178.106 176.600 0.270 0.000 1.026 210 K CA 0.186 56.611 56.287 0.229 0.000 1.064 210 K CB 0.123 32.802 32.500 0.298 0.000 0.833 210 K HN 0.136 nan 8.250 nan 0.000 0.521 211 W N 1.237 122.454 121.300 -0.138 0.000 2.374 211 W HA -0.041 4.618 4.660 -0.002 0.000 0.288 211 W C 1.656 177.751 176.519 -0.707 0.000 1.218 211 W CA -0.062 57.138 57.345 -0.243 0.000 1.245 211 W CB -0.553 28.813 29.460 -0.156 0.000 1.126 211 W HN 0.040 nan 8.180 nan 0.000 0.545 212 I N 0.553 120.759 120.570 -0.607 0.000 3.010 212 I HA -0.262 3.907 4.170 -0.001 0.000 0.271 212 I C 1.629 177.478 176.117 -0.446 0.000 1.293 212 I CA 1.293 62.113 61.300 -0.799 0.000 1.452 212 I CB -0.343 37.339 38.000 -0.531 0.000 1.082 212 I HN 0.023 nan 8.210 nan 0.000 0.484 213 H N -0.085 118.908 119.070 -0.130 0.000 2.555 213 H HA 0.022 4.577 4.556 -0.001 0.000 0.269 213 H C 1.495 176.807 175.328 -0.026 0.000 0.988 213 H CA 0.995 57.021 56.048 -0.036 0.000 1.178 213 H CB -0.002 29.767 29.762 0.011 0.000 1.373 213 H HN 0.569 nan 8.280 nan 0.000 0.588 214 C N -2.058 117.283 119.300 0.068 0.000 2.913 214 C HA 0.415 4.875 4.460 -0.001 0.000 0.246 214 C C 1.238 176.362 174.990 0.223 0.000 1.857 214 C CA -0.795 58.201 59.018 -0.037 0.000 1.690 214 C CB -1.949 25.644 27.740 -0.246 0.000 3.235 214 C HN 0.210 nan 8.230 nan 0.000 0.475 215 F N 0.500 120.441 119.950 -0.014 0.000 2.720 215 F HA 0.288 4.814 4.527 -0.001 0.000 0.301 215 F C 1.589 177.393 175.800 0.006 0.000 1.103 215 F CA -0.203 57.839 58.000 0.070 0.000 1.291 215 F CB 0.318 39.373 39.000 0.091 0.000 1.086 215 F HN 0.346 nan 8.300 nan 0.000 0.592 216 E N 0.595 120.874 120.200 0.132 0.000 2.289 216 E HA 0.226 4.576 4.350 -0.001 0.000 0.278 216 E C 0.609 177.221 176.600 0.020 0.000 1.032 216 E CA 0.287 56.715 56.400 0.046 0.000 0.854 216 E CB 1.110 30.830 29.700 0.033 0.000 1.046 216 E HN 0.397 nan 8.360 nan 0.000 0.409 217 G N 3.112 111.916 108.800 0.007 0.000 2.295 217 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.287 217 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.287 217 G C 0.215 175.127 174.900 0.020 0.000 1.055 217 G CA 0.306 45.411 45.100 0.007 0.000 0.922 217 G HN 0.396 nan 8.290 nan 0.000 0.503 218 V N -0.086 119.857 119.914 0.048 0.000 2.715 218 V HA 0.430 4.549 4.120 -0.001 0.000 0.299 218 V C 1.562 177.690 176.094 0.058 0.000 1.054 218 V CA 0.951 63.290 62.300 0.066 0.000 1.077 218 V CB 1.398 33.305 31.823 0.140 0.000 0.972 218 V HN 0.503 nan 8.190 nan 0.000 0.484 219 T N 1.456 116.034 114.554 0.039 0.000 3.026 219 T HA 0.484 4.834 4.350 -0.001 0.000 0.245 219 T C 0.348 175.063 174.700 0.025 0.000 1.004 219 T CA 0.652 62.764 62.100 0.021 0.000 1.069 219 T CB 0.621 69.482 68.868 -0.012 0.000 1.005 219 T HN 0.876 nan 8.240 nan 0.000 0.472 220 A N 0.891 123.729 122.820 0.030 0.000 2.488 220 A HA 0.748 5.067 4.320 -0.001 0.000 0.298 220 A C -1.449 176.125 177.584 -0.017 0.000 1.044 220 A CA -0.736 51.313 52.037 0.019 0.000 0.693 220 A CB 1.089 20.116 19.000 0.046 0.000 1.272 220 A HN 0.322 nan 8.150 nan 0.000 0.402 221 I N 2.361 122.888 120.570 -0.072 0.000 2.412 221 I HA 0.399 4.568 4.170 -0.001 0.000 0.296 221 I C -0.637 175.440 176.117 -0.066 0.000 0.987 221 I CA -0.470 60.758 61.300 -0.120 0.000 1.180 221 I CB 1.666 39.521 38.000 -0.242 0.000 1.340 221 I HN 0.499 nan 8.210 nan 0.000 0.455 222 I N 6.403 126.904 120.570 -0.115 0.000 2.359 222 I HA 0.220 4.389 4.170 -0.001 0.000 0.284 222 I C -0.647 175.379 176.117 -0.152 0.000 1.018 222 I CA -0.413 60.749 61.300 -0.229 0.000 1.173 222 I CB 0.837 38.529 38.000 -0.513 0.000 1.326 222 I HN 0.420 nan 8.210 nan 0.000 0.462 223 F N 6.664 126.537 119.950 -0.129 0.000 2.421 223 F HA 0.330 4.857 4.527 -0.001 0.000 0.358 223 F C 0.444 176.202 175.800 -0.070 0.000 1.115 223 F CA -0.290 57.688 58.000 -0.036 0.000 1.160 223 F CB 0.408 39.500 39.000 0.153 0.000 1.123 223 F HN 0.417 nan 8.300 nan 0.000 0.508 224 C N 5.557 124.722 119.300 -0.224 0.000 2.463 224 C HA 0.704 5.164 4.460 -0.001 0.000 0.380 224 C C -0.022 174.939 174.990 -0.048 0.000 1.264 224 C CA -0.812 58.165 59.018 -0.067 0.000 2.161 224 C CB 0.526 28.215 27.740 -0.085 0.000 2.515 224 C HN 0.593 nan 8.230 nan 0.000 0.565 225 V N 1.925 121.823 119.914 -0.027 0.000 2.841 225 V HA 0.688 4.807 4.120 -0.001 0.000 0.310 225 V C 0.004 176.061 176.094 -0.062 0.000 1.090 225 V CA -0.470 61.790 62.300 -0.067 0.000 0.930 225 V CB 1.987 33.614 31.823 -0.327 0.000 1.014 225 V HN 1.018 nan 8.190 nan 0.000 0.425 226 A N 4.032 126.850 122.820 -0.003 0.000 2.478 226 A HA 0.540 4.859 4.320 -0.001 0.000 0.327 226 A C 0.994 178.597 177.584 0.032 0.000 1.431 226 A CA -0.313 51.736 52.037 0.021 0.000 1.014 226 A CB -0.125 18.903 19.000 0.046 0.000 1.143 226 A HN 0.915 nan 8.150 nan 0.000 0.532 227 L N 1.897 123.101 121.223 -0.031 0.000 2.089 227 L HA -0.268 4.071 4.340 -0.001 0.000 0.213 227 L C 2.587 179.583 176.870 0.210 0.000 1.079 227 L CA 2.005 56.772 54.840 -0.122 0.000 0.758 227 L CB -0.360 41.452 42.059 -0.411 0.000 0.891 227 L HN 0.833 nan 8.230 nan 0.000 0.433 228 S N -2.395 113.480 115.700 0.292 0.000 2.603 228 S HA -0.059 4.411 4.470 -0.001 0.000 0.220 228 S C 1.082 175.732 174.600 0.084 0.000 0.967 228 S CA 0.337 58.742 58.200 0.341 0.000 0.920 228 S CB -0.187 63.139 63.200 0.210 0.000 0.773 228 S HN 0.312 nan 8.310 nan 0.000 0.529 229 D N 1.445 121.904 120.400 0.098 0.000 2.349 229 D HA 0.072 4.711 4.640 -0.001 0.000 0.224 229 D C 1.307 177.603 176.300 -0.006 0.000 1.029 229 D CA 0.197 54.206 54.000 0.015 0.000 0.879 229 D CB -0.381 40.455 40.800 0.060 0.000 0.906 229 D HN 0.793 nan 8.370 nan 0.000 0.528 230 Y N 0.582 120.931 120.300 0.083 0.000 2.274 230 Y HA -0.135 4.415 4.550 -0.001 0.000 0.290 230 Y C 1.187 177.061 175.900 -0.043 0.000 1.145 230 Y CA 1.296 59.419 58.100 0.038 0.000 1.203 230 Y CB -0.435 38.112 38.460 0.146 0.000 0.984 230 Y HN -0.099 nan 8.280 nan 0.000 0.533 231 D N 0.145 120.250 120.400 -0.492 0.000 2.440 231 D HA 0.150 4.789 4.640 -0.001 0.000 0.216 231 D C 0.004 176.161 176.300 -0.238 0.000 1.150 231 D CA -0.091 53.724 54.000 -0.308 0.000 0.832 231 D CB -0.509 40.052 40.800 -0.397 0.000 0.992 231 D HN 0.419 nan 8.370 nan 0.000 0.502 232 L N 0.438 121.535 121.223 -0.210 0.000 2.365 232 L HA 0.599 4.938 4.340 -0.001 0.000 0.267 232 L C 0.419 177.227 176.870 -0.104 0.000 1.033 232 L CA -1.444 53.306 54.840 -0.151 0.000 0.802 232 L CB 1.856 43.836 42.059 -0.131 0.000 1.267 232 L HN -0.112 nan 8.230 nan 0.000 0.457 233 V N -1.021 118.849 119.914 -0.072 0.000 2.919 233 V HA 0.491 4.610 4.120 -0.001 0.000 0.316 233 V C -0.115 175.969 176.094 -0.016 0.000 1.077 233 V CA -1.110 61.164 62.300 -0.043 0.000 0.977 233 V CB 1.789 33.594 31.823 -0.030 0.000 1.039 233 V HN 0.529 nan 8.190 nan 0.000 0.441 234 L N 2.372 123.596 121.223 0.002 0.000 2.490 234 L HA 0.266 4.605 4.340 -0.001 0.000 0.274 234 L C 1.885 178.770 176.870 0.024 0.000 1.201 234 L CA 0.519 55.371 54.840 0.021 0.000 0.869 234 L CB 1.000 43.078 42.059 0.031 0.000 1.123 234 L HN 1.007 nan 8.230 nan 0.000 0.484 235 A N 2.999 125.838 122.820 0.032 0.000 1.972 235 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 235 A C 1.907 179.514 177.584 0.038 0.000 1.169 235 A CA 1.461 53.521 52.037 0.039 0.000 0.635 235 A CB -0.311 18.716 19.000 0.045 0.000 0.810 235 A HN 0.882 nan 8.150 nan 0.000 0.446 236 E N -0.877 119.344 120.200 0.036 0.000 2.478 236 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 236 E C -0.699 175.918 176.600 0.027 0.000 1.045 236 E CA 0.612 57.031 56.400 0.032 0.000 0.868 236 E CB 0.091 29.809 29.700 0.031 0.000 0.885 236 E HN 0.359 nan 8.360 nan 0.000 0.505 237 D N 0.146 120.562 120.400 0.027 0.000 2.411 237 D HA 0.130 4.769 4.640 -0.001 0.000 0.239 237 D C 0.612 176.925 176.300 0.021 0.000 1.307 237 D CA 0.494 54.508 54.000 0.024 0.000 0.930 237 D CB 0.837 41.652 40.800 0.024 0.000 1.395 237 D HN 0.063 nan 8.370 nan 0.000 0.536 238 E N 1.860 122.073 120.200 0.022 0.000 2.393 238 E HA -0.189 4.160 4.350 -0.001 0.000 0.201 238 E C 0.993 177.601 176.600 0.013 0.000 1.025 238 E CA 1.136 57.547 56.400 0.019 0.000 0.856 238 E CB -0.273 29.442 29.700 0.025 0.000 0.771 238 E HN 0.428 nan 8.360 nan 0.000 0.526 239 E N -1.732 118.477 120.200 0.016 0.000 2.463 239 E HA 0.270 4.620 4.350 -0.001 0.000 0.193 239 E C 0.178 176.789 176.600 0.018 0.000 1.041 239 E CA -0.022 56.388 56.400 0.016 0.000 0.879 239 E CB 0.289 30.001 29.700 0.019 0.000 0.997 239 E HN 0.638 nan 8.360 nan 0.000 0.478 240 M N 1.222 120.830 119.600 0.015 0.000 2.326 240 M HA 0.253 4.732 4.480 -0.001 0.000 0.306 240 M C -0.706 175.584 176.300 -0.016 0.000 1.054 240 M CA -0.544 54.767 55.300 0.019 0.000 0.922 240 M CB 1.852 34.478 32.600 0.043 0.000 1.632 240 M HN -0.282 nan 8.290 nan 0.000 0.436 241 N N 3.146 121.802 118.700 -0.073 0.000 2.483 241 N HA 0.079 4.818 4.740 -0.001 0.000 0.264 241 N C 0.298 175.751 175.510 -0.094 0.000 1.197 241 N CA 0.478 53.424 53.050 -0.174 0.000 0.927 241 N CB 0.957 39.151 38.487 -0.488 0.000 1.065 241 N HN 0.827 nan 8.380 nan 0.000 0.461 242 R N 2.406 122.874 120.500 -0.053 0.000 2.120 242 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 242 R C 1.843 178.197 176.300 0.090 0.000 1.123 242 R CA 1.448 57.565 56.100 0.028 0.000 0.975 242 R CB -0.104 30.211 30.300 0.025 0.000 0.866 242 R HN 0.588 nan 8.270 nan 0.000 0.446 243 M N -0.338 119.294 119.600 0.054 0.000 2.099 243 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 243 M C 1.546 177.978 176.300 0.221 0.000 1.067 243 M CA 1.845 57.248 55.300 0.172 0.000 1.124 243 M CB -0.196 32.471 32.600 0.111 0.000 1.353 243 M HN 0.214 nan 8.290 nan 0.000 0.410 244 H N -1.426 117.652 119.070 0.014 0.000 2.290 244 H HA -0.198 4.357 4.556 -0.001 0.000 0.298 244 H C 1.999 177.354 175.328 0.045 0.000 1.087 244 H CA 1.367 57.410 56.048 -0.008 0.000 1.291 244 H CB -0.133 29.614 29.762 -0.026 0.000 1.369 244 H HN 0.408 nan 8.280 nan 0.000 0.492 245 E N 0.748 121.072 120.200 0.207 0.000 2.114 245 E HA -0.198 4.151 4.350 -0.001 0.000 0.199 245 E C 2.491 179.232 176.600 0.235 0.000 1.008 245 E CA 1.558 58.062 56.400 0.173 0.000 0.810 245 E CB -0.210 29.573 29.700 0.140 0.000 0.739 245 E HN 0.198 nan 8.360 nan 0.000 0.456 246 S N -1.296 114.586 115.700 0.305 0.000 2.387 246 S HA -0.084 4.386 4.470 -0.001 0.000 0.226 246 S C 1.935 176.853 174.600 0.529 0.000 1.026 246 S CA 1.233 59.726 58.200 0.489 0.000 0.972 246 S CB -0.206 63.314 63.200 0.533 0.000 0.814 246 S HN 0.315 nan 8.310 nan 0.000 0.477 247 M N 1.201 120.931 119.600 0.216 0.000 2.117 247 M HA -0.102 4.377 4.480 -0.001 0.000 0.262 247 M C 2.704 179.027 176.300 0.038 0.000 1.065 247 M CA 2.046 57.244 55.300 -0.170 0.000 1.114 247 M CB -0.588 31.788 32.600 -0.373 0.000 1.361 247 M HN 0.455 nan 8.290 nan 0.000 0.408 248 K N 0.066 120.517 120.400 0.086 0.000 2.211 248 K HA -0.082 4.238 4.320 -0.001 0.000 0.203 248 K C 1.667 178.344 176.600 0.129 0.000 1.050 248 K CA 1.166 57.498 56.287 0.075 0.000 0.945 248 K CB -0.982 31.557 32.500 0.065 0.000 0.732 248 K HN 0.234 nan 8.250 nan 0.000 0.451 249 L N -0.884 120.484 121.223 0.240 0.000 2.095 249 L HA 0.221 4.560 4.340 -0.001 0.000 0.204 249 L C 2.275 179.340 176.870 0.325 0.000 1.080 249 L CA 1.177 56.221 54.840 0.339 0.000 0.759 249 L CB -0.384 41.985 42.059 0.517 0.000 0.914 249 L HN 0.467 nan 8.230 nan 0.000 0.439 250 F N 0.630 120.574 119.950 -0.010 0.000 2.075 250 F HA -0.258 4.269 4.527 -0.001 0.000 0.297 250 F C 2.381 178.080 175.800 -0.169 0.000 1.113 250 F CA 1.995 59.707 58.000 -0.479 0.000 1.218 250 F CB -0.571 38.136 39.000 -0.488 0.000 0.984 250 F HN 0.257 nan 8.300 nan 0.000 0.472 251 D N -0.309 120.040 120.400 -0.085 0.000 2.192 251 D HA -0.282 4.357 4.640 -0.001 0.000 0.189 251 D C 2.435 178.651 176.300 -0.141 0.000 1.007 251 D CA 2.000 55.918 54.000 -0.137 0.000 0.859 251 D CB -0.734 40.044 40.800 -0.037 0.000 0.936 251 D HN 0.344 nan 8.370 nan 0.000 0.447 252 S N -1.245 114.434 115.700 -0.034 0.000 2.368 252 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 252 S C 2.071 176.696 174.600 0.041 0.000 1.030 252 S CA 1.012 59.228 58.200 0.026 0.000 0.999 252 S CB -0.232 63.026 63.200 0.096 0.000 0.844 252 S HN 0.250 nan 8.310 nan 0.000 0.459 253 I N 1.318 121.899 120.570 0.018 0.000 2.193 253 I HA -0.103 4.066 4.170 -0.001 0.000 0.240 253 I C 2.852 178.885 176.117 -0.140 0.000 1.084 253 I CA 0.811 62.124 61.300 0.021 0.000 1.365 253 I CB -2.018 36.006 38.000 0.039 0.000 1.064 253 I HN 0.470 nan 8.210 nan 0.000 0.410 254 C N 1.977 120.997 119.300 -0.467 0.000 2.376 254 C HA -0.216 4.243 4.460 -0.001 0.000 0.275 254 C C 2.590 177.432 174.990 -0.245 0.000 1.200 254 C CA 1.469 60.155 59.018 -0.553 0.000 1.756 254 C CB -1.172 25.896 27.740 -1.121 0.000 2.050 254 C HN 0.521 nan 8.230 nan 0.000 0.460 255 N N 0.703 119.289 118.700 -0.189 0.000 2.373 255 N HA 0.001 4.740 4.740 -0.001 0.000 0.181 255 N C 0.170 175.661 175.510 -0.032 0.000 1.082 255 N CA 0.147 53.139 53.050 -0.096 0.000 0.885 255 N CB -0.527 37.906 38.487 -0.090 0.000 0.977 255 N HN 0.621 nan 8.380 nan 0.000 0.462 256 N N 2.447 121.156 118.700 0.015 0.000 2.452 256 N HA 0.025 4.764 4.740 -0.001 0.000 0.266 256 N C 0.276 175.805 175.510 0.032 0.000 1.209 256 N CA 0.203 53.284 53.050 0.052 0.000 0.929 256 N CB 0.560 39.134 38.487 0.145 0.000 1.063 256 N HN 0.098 nan 8.380 nan 0.000 0.472 257 K N 2.937 123.320 120.400 -0.028 0.000 2.545 257 K HA 0.378 4.697 4.320 -0.001 0.000 0.269 257 K C 1.749 178.243 176.600 -0.176 0.000 1.071 257 K CA 1.216 57.466 56.287 -0.061 0.000 0.919 257 K CB -1.641 30.825 32.500 -0.057 0.000 1.169 257 K HN 1.423 nan 8.250 nan 0.000 0.493 258 W N -2.473 118.709 121.300 -0.197 0.000 0.688 258 W HA -0.262 4.398 4.660 -0.001 0.000 0.217 258 W C 1.424 177.717 176.519 -0.376 0.000 0.919 258 W CA 1.587 58.724 57.345 -0.346 0.000 0.341 258 W CB -2.241 26.889 29.460 -0.551 0.000 1.913 258 W HN 0.839 nan 8.180 nan 0.000 1.347 259 F N 2.673 122.565 119.950 -0.097 0.000 2.664 259 F HA 0.308 4.834 4.527 -0.001 0.000 0.301 259 F C 2.232 177.990 175.800 -0.071 0.000 1.126 259 F CA 1.250 59.186 58.000 -0.106 0.000 1.373 259 F CB -0.819 38.094 39.000 -0.144 0.000 1.042 259 F HN 0.372 nan 8.300 nan 0.000 0.535 260 T N -3.395 111.196 114.554 0.062 0.000 2.821 260 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 260 T C 1.935 176.662 174.700 0.045 0.000 1.046 260 T CA 1.464 63.586 62.100 0.037 0.000 1.139 260 T CB -1.009 67.860 68.868 0.002 0.000 0.871 260 T HN 0.401 nan 8.240 nan 0.000 0.454 261 D N 1.812 122.233 120.400 0.035 0.000 2.219 261 D HA 0.034 4.673 4.640 -0.001 0.000 0.205 261 D C 1.544 177.882 176.300 0.062 0.000 0.970 261 D CA 1.325 55.346 54.000 0.034 0.000 0.851 261 D CB -0.852 39.953 40.800 0.009 0.000 0.943 261 D HN 0.727 nan 8.370 nan 0.000 0.488 262 T N -2.541 112.078 114.554 0.108 0.000 2.907 262 T HA 0.472 4.821 4.350 -0.001 0.000 0.284 262 T C -0.086 174.670 174.700 0.093 0.000 1.004 262 T CA -0.396 61.766 62.100 0.105 0.000 1.063 262 T CB 1.760 70.721 68.868 0.155 0.000 0.992 262 T HN -0.014 nan 8.240 nan 0.000 0.483 263 S N 2.775 118.524 115.700 0.082 0.000 2.430 263 S HA 0.318 4.787 4.470 -0.001 0.000 0.282 263 S C 0.212 174.891 174.600 0.131 0.000 1.186 263 S CA -0.606 57.678 58.200 0.140 0.000 1.060 263 S CB -0.635 62.600 63.200 0.059 0.000 0.966 263 S HN 0.600 nan 8.310 nan 0.000 0.501 264 I N 4.549 125.221 120.570 0.170 0.000 2.352 264 I HA 0.287 4.456 4.170 -0.001 0.000 0.290 264 I C -0.499 175.757 176.117 0.232 0.000 1.036 264 I CA -0.315 61.058 61.300 0.121 0.000 1.336 264 I CB 0.621 38.651 38.000 0.050 0.000 1.407 264 I HN 0.428 nan 8.210 nan 0.000 0.497 265 I N 7.313 127.991 120.570 0.179 0.000 2.441 265 I HA 0.319 4.489 4.170 -0.001 0.000 0.295 265 I C -0.590 175.628 176.117 0.167 0.000 0.994 265 I CA -0.545 60.871 61.300 0.194 0.000 1.144 265 I CB 1.750 39.836 38.000 0.144 0.000 1.314 265 I HN 0.340 nan 8.210 nan 0.000 0.445 266 L N 6.687 128.000 121.223 0.150 0.000 2.294 266 L HA 0.550 4.889 4.340 -0.001 0.000 0.283 266 L C -1.425 175.555 176.870 0.184 0.000 1.015 266 L CA 0.025 54.900 54.840 0.058 0.000 0.831 266 L CB 0.354 42.287 42.059 -0.209 0.000 1.217 266 L HN 0.244 nan 8.230 nan 0.000 0.420 267 F N 6.208 126.107 119.950 -0.085 0.000 2.335 267 F HA 0.360 4.886 4.527 -0.001 0.000 0.365 267 F C 0.057 175.727 175.800 -0.216 0.000 1.122 267 F CA -0.828 57.115 58.000 -0.096 0.000 1.151 267 F CB 0.654 39.645 39.000 -0.015 0.000 1.282 267 F HN 0.303 nan 8.300 nan 0.000 0.513 268 L N 4.504 125.570 121.223 -0.263 0.000 2.401 268 L HA 0.152 4.491 4.340 -0.001 0.000 0.283 268 L C 0.452 177.189 176.870 -0.222 0.000 1.151 268 L CA -0.104 54.481 54.840 -0.426 0.000 0.942 268 L CB -0.329 41.174 42.059 -0.927 0.000 1.283 268 L HN 0.476 nan 8.230 nan 0.000 0.442 269 N N 2.009 120.649 118.700 -0.099 0.000 2.538 269 N HA 0.256 4.995 4.740 -0.001 0.000 0.292 269 N C -0.040 175.487 175.510 0.028 0.000 1.262 269 N CA -0.570 52.473 53.050 -0.013 0.000 0.976 269 N CB 0.701 39.206 38.487 0.030 0.000 1.161 269 N HN 0.269 nan 8.380 nan 0.000 0.598 270 K N -0.813 119.618 120.400 0.052 0.000 3.071 270 K HA -0.249 4.070 4.320 -0.001 0.000 0.262 270 K C 0.692 177.396 176.600 0.173 0.000 0.977 270 K CA 0.923 57.263 56.287 0.088 0.000 0.721 270 K CB -0.878 31.672 32.500 0.083 0.000 1.293 270 K HN 0.625 nan 8.250 nan 0.000 0.475 271 K N 0.025 120.539 120.400 0.190 0.000 2.097 271 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 271 K C 1.302 178.094 176.600 0.320 0.000 1.050 271 K CA 1.835 58.327 56.287 0.341 0.000 0.938 271 K CB -0.041 32.685 32.500 0.377 0.000 0.718 271 K HN 0.307 nan 8.250 nan 0.000 0.442 272 D N 2.429 122.926 120.400 0.162 0.000 2.092 272 D HA -0.241 4.399 4.640 -0.001 0.000 0.193 272 D C 2.214 178.587 176.300 0.120 0.000 0.994 272 D CA 1.358 55.412 54.000 0.090 0.000 0.828 272 D CB -0.756 40.065 40.800 0.035 0.000 0.963 272 D HN 0.324 nan 8.370 nan 0.000 0.450 273 L N -0.990 120.317 121.223 0.139 0.000 2.042 273 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 273 L C 2.662 179.654 176.870 0.203 0.000 1.076 273 L CA 1.179 56.101 54.840 0.137 0.000 0.749 273 L CB -0.552 41.575 42.059 0.114 0.000 0.893 273 L HN -0.051 nan 8.230 nan 0.000 0.432 274 F N 1.017 121.061 119.950 0.157 0.000 2.134 274 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 274 F C 2.576 178.527 175.800 0.253 0.000 1.097 274 F CA 1.861 60.007 58.000 0.242 0.000 1.264 274 F CB -0.179 38.993 39.000 0.287 0.000 1.001 274 F HN 0.092 nan 8.300 nan 0.000 0.479 275 E N -0.114 120.225 120.200 0.232 0.000 2.153 275 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 275 E C 1.843 178.421 176.600 -0.036 0.000 0.988 275 E CA 1.419 57.860 56.400 0.068 0.000 0.811 275 E CB 0.008 29.643 29.700 -0.108 0.000 0.746 275 E HN 0.404 nan 8.360 nan 0.000 0.466 276 E N -0.313 119.882 120.200 -0.007 0.000 2.447 276 E HA 0.015 4.364 4.350 -0.001 0.000 0.195 276 E C 1.518 178.109 176.600 -0.016 0.000 1.028 276 E CA 0.289 56.685 56.400 -0.006 0.000 0.876 276 E CB 0.229 29.944 29.700 0.025 0.000 0.885 276 E HN 0.246 nan 8.360 nan 0.000 0.500 277 K N -0.233 120.146 120.400 -0.036 0.000 2.308 277 K HA 0.121 4.440 4.320 -0.001 0.000 0.197 277 K C 2.025 178.611 176.600 -0.023 0.000 1.049 277 K CA 0.321 56.594 56.287 -0.024 0.000 0.991 277 K CB 0.028 32.534 32.500 0.009 0.000 0.836 277 K HN 0.170 nan 8.250 nan 0.000 0.500 278 I N 1.981 122.450 120.570 -0.168 0.000 2.353 278 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 278 I C 1.698 177.762 176.117 -0.089 0.000 1.119 278 I CA 1.496 62.653 61.300 -0.238 0.000 1.417 278 I CB -0.050 37.580 38.000 -0.616 0.000 1.078 278 I HN -0.052 nan 8.210 nan 0.000 0.421 279 K N -0.312 120.052 120.400 -0.060 0.000 2.525 279 K HA 0.095 4.414 4.320 -0.001 0.000 0.192 279 K C 1.537 178.137 176.600 0.000 0.000 1.029 279 K CA 0.744 57.020 56.287 -0.019 0.000 1.029 279 K CB -0.926 31.567 32.500 -0.012 0.000 0.814 279 K HN 0.535 nan 8.250 nan 0.000 0.503 280 K N -0.217 120.186 120.400 0.005 0.000 2.350 280 K HA 0.218 4.537 4.320 -0.001 0.000 0.196 280 K C 0.472 177.089 176.600 0.028 0.000 1.084 280 K CA 0.332 56.626 56.287 0.011 0.000 0.967 280 K CB 0.943 33.442 32.500 -0.001 0.000 0.950 280 K HN 0.173 nan 8.250 nan 0.000 0.512 281 S N 2.401 118.141 115.700 0.068 0.000 2.659 281 S HA 0.344 4.813 4.470 -0.001 0.000 0.312 281 S C -2.798 171.935 174.600 0.222 0.000 1.114 281 S CA -1.908 56.361 58.200 0.115 0.000 1.063 281 S CB 1.114 64.353 63.200 0.065 0.000 0.996 281 S HN -0.107 nan 8.310 nan 0.000 0.478 282 P HA 0.143 nan 4.420 nan 0.000 0.275 282 P C 0.809 178.197 177.300 0.146 0.000 1.227 282 P CA -0.553 62.620 63.100 0.122 0.000 0.781 282 P CB 0.808 32.567 31.700 0.098 0.000 0.906 283 L N 3.707 124.911 121.223 -0.032 0.000 2.201 283 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 283 L C 2.190 179.102 176.870 0.070 0.000 1.105 283 L CA 2.450 57.189 54.840 -0.169 0.000 0.775 283 L CB -1.642 40.147 42.059 -0.449 0.000 0.913 283 L HN 0.482 nan 8.230 nan 0.000 0.440 284 T N -3.288 111.354 114.554 0.147 0.000 2.996 284 T HA -0.207 4.142 4.350 -0.001 0.000 0.271 284 T C 1.873 176.655 174.700 0.136 0.000 1.126 284 T CA 1.578 63.786 62.100 0.180 0.000 1.103 284 T CB -0.892 68.071 68.868 0.158 0.000 0.870 284 T HN 0.439 nan 8.240 nan 0.000 0.528 285 I N 0.056 120.703 120.570 0.129 0.000 2.394 285 I HA -0.083 4.086 4.170 -0.001 0.000 0.251 285 I C 2.880 179.012 176.117 0.026 0.000 1.136 285 I CA 0.768 62.120 61.300 0.086 0.000 1.425 285 I CB -0.394 37.664 38.000 0.097 0.000 1.079 285 I HN 0.444 nan 8.210 nan 0.000 0.425 286 C N -0.256 119.054 119.300 0.016 0.000 2.519 286 C HA -0.005 4.454 4.460 -0.001 0.000 0.281 286 C C 0.777 175.605 174.990 -0.269 0.000 1.331 286 C CA 0.102 58.976 59.018 -0.240 0.000 1.725 286 C CB -0.395 27.158 27.740 -0.311 0.000 2.079 286 C HN 0.384 nan 8.230 nan 0.000 0.496 287 Y N 0.819 121.235 120.300 0.194 0.000 2.787 287 Y HA 0.347 4.896 4.550 -0.001 0.000 0.352 287 Y C -1.800 174.211 175.900 0.186 0.000 1.027 287 Y CA -2.279 55.957 58.100 0.227 0.000 1.219 287 Y CB 0.182 38.814 38.460 0.287 0.000 1.110 287 Y HN 0.186 nan 8.280 nan 0.000 0.614 288 P HA -0.192 nan 4.420 nan 0.000 0.217 288 P C 0.476 177.880 177.300 0.172 0.000 1.148 288 P CA 1.642 64.850 63.100 0.180 0.000 0.828 288 P CB 0.366 32.147 31.700 0.134 0.000 0.783 289 E N -2.426 117.898 120.200 0.207 0.000 2.445 289 E HA -0.047 4.303 4.350 -0.001 0.000 0.189 289 E C -0.068 176.619 176.600 0.144 0.000 1.069 289 E CA -0.351 56.142 56.400 0.156 0.000 0.871 289 E CB -0.388 29.406 29.700 0.156 0.000 0.991 289 E HN 0.327 nan 8.360 nan 0.000 0.481 290 Y N 0.818 121.114 120.300 -0.007 0.000 2.393 290 Y HA 0.249 4.798 4.550 -0.001 0.000 0.338 290 Y C 0.874 176.661 175.900 -0.189 0.000 1.029 290 Y CA -0.524 57.425 58.100 -0.252 0.000 1.239 290 Y CB 0.846 39.085 38.460 -0.368 0.000 1.170 290 Y HN -0.072 nan 8.280 nan 0.000 0.515 291 A N 4.690 127.064 122.820 -0.744 0.000 2.169 291 A HA 0.311 4.630 4.320 -0.001 0.000 0.210 291 A C 1.302 178.437 177.584 -0.748 0.000 1.168 291 A CA 0.468 52.170 52.037 -0.558 0.000 0.813 291 A CB -0.740 18.082 19.000 -0.296 0.000 0.861 291 A HN 0.905 nan 8.150 nan 0.000 0.481 292 G N -0.324 107.619 108.800 -1.429 0.000 2.651 292 G HA2 0.411 4.371 3.960 -0.001 0.000 0.260 292 G HA3 0.411 4.371 3.960 -0.001 0.000 0.260 292 G C 0.092 174.717 174.900 -0.457 0.000 1.216 292 G CA 0.069 44.655 45.100 -0.855 0.000 0.913 292 G HN 0.246 nan 8.290 nan 0.000 0.535 293 S N -0.439 115.199 115.700 -0.103 0.000 2.632 293 S HA 0.165 4.634 4.470 -0.001 0.000 0.267 293 S C 0.444 175.134 174.600 0.149 0.000 1.276 293 S CA -0.614 57.595 58.200 0.016 0.000 0.998 293 S CB 0.747 63.952 63.200 0.007 0.000 0.953 293 S HN 0.522 nan 8.310 nan 0.000 0.547 294 N N 3.157 121.919 118.700 0.103 0.000 3.050 294 N HA 0.114 4.853 4.740 -0.001 0.000 0.289 294 N C -0.109 175.418 175.510 0.028 0.000 1.209 294 N CA 0.019 53.111 53.050 0.069 0.000 1.154 294 N CB 0.024 38.534 38.487 0.039 0.000 1.444 294 N HN 0.702 nan 8.380 nan 0.000 0.529 295 T N -3.097 111.488 114.554 0.052 0.000 2.916 295 T HA 0.208 4.557 4.350 -0.001 0.000 0.292 295 T C 1.101 175.856 174.700 0.093 0.000 1.055 295 T CA -0.760 61.376 62.100 0.061 0.000 1.009 295 T CB 1.537 70.449 68.868 0.074 0.000 1.118 295 T HN 0.204 nan 8.240 nan 0.000 0.497 296 Y N 2.015 122.315 120.300 0.000 0.000 2.070 296 Y HA -0.183 4.366 4.550 -0.001 0.000 0.280 296 Y C 2.648 178.625 175.900 0.129 0.000 1.148 296 Y CA 2.612 60.758 58.100 0.076 0.000 1.125 296 Y CB -0.217 38.274 38.460 0.051 0.000 0.975 296 Y HN 0.861 nan 8.280 nan 0.000 0.492 297 E N 0.344 120.593 120.200 0.081 0.000 2.077 297 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 297 E C 1.984 178.555 176.600 -0.049 0.000 0.989 297 E CA 1.915 58.287 56.400 -0.048 0.000 0.800 297 E CB -0.720 29.011 29.700 0.053 0.000 0.746 297 E HN 0.779 nan 8.360 nan 0.000 0.452 298 E N 0.789 121.014 120.200 0.041 0.000 2.086 298 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 298 E C 2.167 178.857 176.600 0.151 0.000 0.975 298 E CA 0.804 57.268 56.400 0.107 0.000 0.813 298 E CB -0.057 29.724 29.700 0.135 0.000 0.768 298 E HN 0.296 nan 8.360 nan 0.000 0.457 299 A N 1.438 124.326 122.820 0.113 0.000 1.877 299 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 299 A C 2.406 180.036 177.584 0.077 0.000 1.186 299 A CA 1.944 53.997 52.037 0.028 0.000 0.620 299 A CB -0.897 18.139 19.000 0.059 0.000 0.822 299 A HN 0.397 nan 8.150 nan 0.000 0.443 300 A N -0.228 122.622 122.820 0.049 0.000 1.902 300 A HA 0.154 4.473 4.320 -0.001 0.000 0.217 300 A C 2.516 180.107 177.584 0.011 0.000 1.181 300 A CA 2.167 54.141 52.037 -0.104 0.000 0.623 300 A CB -1.054 17.693 19.000 -0.421 0.000 0.818 300 A HN 1.100 nan 8.150 nan 0.000 0.443 301 A N -1.517 121.301 122.820 -0.004 0.000 1.908 301 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 301 A C 2.154 179.791 177.584 0.089 0.000 1.181 301 A CA 1.751 53.823 52.037 0.058 0.000 0.627 301 A CB -0.861 18.166 19.000 0.046 0.000 0.818 301 A HN 0.691 nan 8.150 nan 0.000 0.445 302 Y N 0.384 120.667 120.300 -0.027 0.000 2.181 302 Y HA -0.189 4.361 4.550 -0.001 0.000 0.288 302 Y C 2.040 177.858 175.900 -0.138 0.000 1.146 302 Y CA 1.819 59.876 58.100 -0.073 0.000 1.164 302 Y CB -0.251 38.139 38.460 -0.117 0.000 0.982 302 Y HN 0.285 nan 8.280 nan 0.000 0.515 303 I N -0.010 120.551 120.570 -0.015 0.000 2.226 303 I HA -0.345 3.824 4.170 -0.001 0.000 0.245 303 I C 2.568 178.707 176.117 0.036 0.000 1.100 303 I CA 1.807 63.113 61.300 0.010 0.000 1.374 303 I CB -0.531 37.502 38.000 0.054 0.000 1.057 303 I HN 0.287 nan 8.210 nan 0.000 0.413 304 Q N 0.363 120.167 119.800 0.006 0.000 2.135 304 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 304 Q C 2.388 178.372 176.000 -0.027 0.000 0.981 304 Q CA 2.141 57.931 55.803 -0.023 0.000 0.856 304 Q CB -0.097 28.692 28.738 0.085 0.000 0.902 304 Q HN 0.579 nan 8.270 nan 0.000 0.425 305 C N 0.611 119.862 119.300 -0.082 0.000 2.475 305 C HA -0.012 4.447 4.460 -0.001 0.000 0.279 305 C C 2.572 177.455 174.990 -0.177 0.000 1.322 305 C CA 0.156 59.098 59.018 -0.127 0.000 1.734 305 C CB -0.574 27.065 27.740 -0.167 0.000 2.005 305 C HN 0.589 nan 8.230 nan 0.000 0.495 306 Q N 0.330 119.951 119.800 -0.298 0.000 2.077 306 Q HA -0.174 4.166 4.340 -0.001 0.000 0.206 306 Q C 1.912 177.793 176.000 -0.199 0.000 0.989 306 Q CA 1.860 57.468 55.803 -0.325 0.000 0.853 306 Q CB -0.629 27.848 28.738 -0.435 0.000 0.907 306 Q HN 0.712 nan 8.270 nan 0.000 0.418 307 F N 1.078 120.934 119.950 -0.156 0.000 2.098 307 F HA -0.102 4.424 4.527 -0.001 0.000 0.294 307 F C 2.447 178.225 175.800 -0.036 0.000 1.107 307 F CA 1.118 59.029 58.000 -0.149 0.000 1.234 307 F CB -0.242 38.507 39.000 -0.418 0.000 1.002 307 F HN 0.125 nan 8.300 nan 0.000 0.472 308 E N 0.019 120.281 120.200 0.103 0.000 2.118 308 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 308 E C 1.325 177.964 176.600 0.066 0.000 0.992 308 E CA 1.405 57.857 56.400 0.087 0.000 0.804 308 E CB -0.237 29.468 29.700 0.008 0.000 0.741 308 E HN 0.371 nan 8.360 nan 0.000 0.458 309 D N 0.263 120.666 120.400 0.005 0.000 2.378 309 D HA -0.068 4.571 4.640 -0.001 0.000 0.227 309 D C 1.567 177.859 176.300 -0.014 0.000 1.012 309 D CA 0.450 54.436 54.000 -0.024 0.000 0.905 309 D CB 0.025 40.784 40.800 -0.069 0.000 0.895 309 D HN 0.228 nan 8.370 nan 0.000 0.532 310 L N 0.030 121.271 121.223 0.030 0.000 2.395 310 L HA -0.029 4.311 4.340 -0.001 0.000 0.218 310 L C 0.974 177.833 176.870 -0.018 0.000 1.130 310 L CA -0.015 54.831 54.840 0.011 0.000 0.826 310 L CB -0.332 41.762 42.059 0.059 0.000 0.941 310 L HN -0.104 nan 8.230 nan 0.000 0.451 311 N N 1.228 119.929 118.700 0.003 0.000 2.431 311 N HA -0.027 4.712 4.740 -0.001 0.000 0.265 311 N C 0.695 176.180 175.510 -0.041 0.000 1.184 311 N CA 0.516 53.541 53.050 -0.042 0.000 0.943 311 N CB 0.789 39.263 38.487 -0.021 0.000 1.080 311 N HN 0.055 nan 8.380 nan 0.000 0.477 312 K N 2.370 122.739 120.400 -0.051 0.000 2.305 312 K HA 0.076 4.395 4.320 -0.001 0.000 0.199 312 K C 0.227 176.805 176.600 -0.036 0.000 1.047 312 K CA 0.693 56.956 56.287 -0.040 0.000 0.976 312 K CB 0.327 32.803 32.500 -0.040 0.000 0.765 312 K HN 0.329 nan 8.250 nan 0.000 0.474 313 R N 0.991 121.466 120.500 -0.040 0.000 3.863 313 R HA 0.147 4.487 4.340 -0.001 0.000 0.304 313 R C 0.507 176.785 176.300 -0.037 0.000 1.485 313 R CA -0.009 56.070 56.100 -0.035 0.000 1.355 313 R CB 0.094 30.374 30.300 -0.034 0.000 1.457 313 R HN 0.034 nan 8.270 nan 0.000 0.669 314 K N 0.102 120.481 120.400 -0.035 0.000 2.074 314 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 314 K C 0.712 177.291 176.600 -0.035 0.000 1.048 314 K CA 1.650 57.915 56.287 -0.037 0.000 0.926 314 K CB 0.113 32.595 32.500 -0.031 0.000 0.713 314 K HN 0.230 nan 8.250 nan 0.000 0.444 315 D N -0.425 119.959 120.400 -0.027 0.000 2.221 315 D HA -0.123 4.516 4.640 -0.001 0.000 0.204 315 D C 1.791 178.078 176.300 -0.022 0.000 0.982 315 D CA 1.753 55.740 54.000 -0.022 0.000 0.857 315 D CB 0.022 40.811 40.800 -0.018 0.000 0.934 315 D HN 0.459 nan 8.370 nan 0.000 0.475 316 T N -4.148 110.391 114.554 -0.025 0.000 2.993 316 T HA 0.186 4.535 4.350 -0.001 0.000 0.260 316 T C 0.536 175.220 174.700 -0.026 0.000 0.939 316 T CA -0.452 61.636 62.100 -0.021 0.000 0.886 316 T CB 0.717 69.576 68.868 -0.015 0.000 1.209 316 T HN -0.215 nan 8.240 nan 0.000 0.518 317 K N 2.089 122.464 120.400 -0.041 0.000 2.274 317 K HA 0.570 4.890 4.320 -0.001 0.000 0.262 317 K C -1.009 175.529 176.600 -0.104 0.000 0.961 317 K CA -0.532 55.722 56.287 -0.055 0.000 0.833 317 K CB 1.745 34.215 32.500 -0.050 0.000 1.102 317 K HN 0.341 nan 8.250 nan 0.000 0.436 318 E N 4.558 124.653 120.200 -0.174 0.000 2.179 318 E HA 0.327 4.676 4.350 -0.001 0.000 0.275 318 E C -0.718 175.594 176.600 -0.479 0.000 0.945 318 E CA -0.754 55.431 56.400 -0.357 0.000 0.792 318 E CB 0.738 30.125 29.700 -0.521 0.000 1.125 318 E HN 0.439 nan 8.360 nan 0.000 0.397 319 I N 5.110 125.461 120.570 -0.365 0.000 2.321 319 I HA 0.154 4.323 4.170 -0.001 0.000 0.291 319 I C -0.835 175.084 176.117 -0.330 0.000 0.998 319 I CA -0.591 60.571 61.300 -0.230 0.000 1.227 319 I CB 0.376 38.379 38.000 0.004 0.000 1.368 319 I HN 0.589 nan 8.210 nan 0.000 0.466 320 Y N 4.541 124.823 120.300 -0.029 0.000 2.518 320 Y HA 0.308 4.857 4.550 -0.001 0.000 0.344 320 Y C 0.844 176.591 175.900 -0.254 0.000 0.982 320 Y CA -0.438 57.592 58.100 -0.117 0.000 1.234 320 Y CB 0.599 39.021 38.460 -0.063 0.000 1.114 320 Y HN 0.403 nan 8.280 nan 0.000 0.515 321 T N 3.911 118.328 114.554 -0.229 0.000 2.859 321 T HA 0.452 4.801 4.350 -0.001 0.000 0.281 321 T C -0.711 173.736 174.700 -0.421 0.000 1.005 321 T CA -0.757 61.181 62.100 -0.269 0.000 1.025 321 T CB 0.655 69.407 68.868 -0.194 0.000 0.977 321 T HN 0.442 nan 8.240 nan 0.000 0.458 322 H N 1.055 120.095 119.070 -0.050 0.000 2.894 322 H HA 0.354 4.909 4.556 -0.001 0.000 0.367 322 H C -1.196 173.982 175.328 -0.249 0.000 1.144 322 H CA -1.105 54.898 56.048 -0.075 0.000 1.180 322 H CB 1.016 30.696 29.762 -0.137 0.000 1.758 322 H HN 0.481 nan 8.280 nan 0.000 0.541 323 F N 2.148 122.107 119.950 0.016 0.000 2.404 323 F HA 0.303 4.830 4.527 -0.001 0.000 0.358 323 F C 1.171 176.920 175.800 -0.085 0.000 1.120 323 F CA -0.262 57.717 58.000 -0.035 0.000 1.144 323 F CB 1.088 40.098 39.000 0.018 0.000 1.133 323 F HN 0.381 nan 8.300 nan 0.000 0.495 324 T N -0.625 113.913 114.554 -0.027 0.000 2.910 324 T HA 0.529 4.879 4.350 -0.001 0.000 0.287 324 T C -1.032 173.657 174.700 -0.019 0.000 1.050 324 T CA -0.944 61.090 62.100 -0.110 0.000 1.011 324 T CB 1.734 70.397 68.868 -0.341 0.000 1.195 324 T HN 0.636 nan 8.240 nan 0.000 0.540 325 C N 1.778 121.053 119.300 -0.042 0.000 2.978 325 C HA 0.760 5.219 4.460 -0.001 0.000 0.274 325 C C 1.804 176.767 174.990 -0.045 0.000 1.087 325 C CA -0.044 58.961 59.018 -0.022 0.000 1.453 325 C CB -1.264 26.466 27.740 -0.015 0.000 1.838 325 C HN 1.122 nan 8.230 nan 0.000 0.470 326 A N 3.033 125.836 122.820 -0.028 0.000 1.958 326 A HA -0.192 4.127 4.320 -0.001 0.000 0.221 326 A C 2.136 179.686 177.584 -0.057 0.000 1.178 326 A CA 2.785 54.810 52.037 -0.020 0.000 0.642 326 A CB -0.799 18.209 19.000 0.014 0.000 0.816 326 A HN 1.250 nan 8.150 nan 0.000 0.453 327 T N -2.772 111.735 114.554 -0.077 0.000 3.163 327 T HA 0.035 4.384 4.350 -0.001 0.000 0.260 327 T C 0.351 174.984 174.700 -0.111 0.000 1.156 327 T CA 0.699 62.730 62.100 -0.115 0.000 1.072 327 T CB -0.153 68.618 68.868 -0.162 0.000 0.937 327 T HN 0.347 nan 8.240 nan 0.000 0.528 328 D N 1.049 121.395 120.400 -0.090 0.000 2.472 328 D HA 0.250 4.889 4.640 -0.001 0.000 0.234 328 D C 0.752 177.000 176.300 -0.088 0.000 1.088 328 D CA -0.189 53.762 54.000 -0.082 0.000 0.882 328 D CB 1.475 42.235 40.800 -0.066 0.000 1.037 328 D HN 0.019 nan 8.370 nan 0.000 0.520 329 T N 2.399 116.895 114.554 -0.096 0.000 2.635 329 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 329 T C 2.230 176.862 174.700 -0.113 0.000 1.040 329 T CA 2.538 64.568 62.100 -0.117 0.000 1.156 329 T CB -0.003 68.793 68.868 -0.119 0.000 0.863 329 T HN 0.571 nan 8.240 nan 0.000 0.430 330 K N 2.162 122.509 120.400 -0.089 0.000 2.059 330 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 330 K C 1.971 178.526 176.600 -0.076 0.000 1.050 330 K CA 2.186 58.427 56.287 -0.077 0.000 0.927 330 K CB -1.586 30.881 32.500 -0.056 0.000 0.714 330 K HN 0.650 nan 8.250 nan 0.000 0.447 331 N N 0.350 119.005 118.700 -0.074 0.000 2.120 331 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 331 N C 1.795 177.247 175.510 -0.097 0.000 1.024 331 N CA 1.846 54.848 53.050 -0.079 0.000 0.852 331 N CB -0.089 38.354 38.487 -0.073 0.000 1.003 331 N HN 0.275 nan 8.380 nan 0.000 0.424 332 V N 1.265 121.120 119.914 -0.098 0.000 2.453 332 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 332 V C 2.619 178.674 176.094 -0.064 0.000 1.048 332 V CA 1.357 63.607 62.300 -0.084 0.000 1.049 332 V CB -0.691 31.080 31.823 -0.088 0.000 0.672 332 V HN 0.391 nan 8.190 nan 0.000 0.457 333 Q N -0.367 119.362 119.800 -0.120 0.000 2.077 333 Q HA -0.263 4.076 4.340 -0.001 0.000 0.206 333 Q C 2.308 178.292 176.000 -0.026 0.000 0.989 333 Q CA 2.516 58.241 55.803 -0.131 0.000 0.853 333 Q CB -0.270 28.376 28.738 -0.154 0.000 0.907 333 Q HN 0.587 nan 8.270 nan 0.000 0.418 334 F N -0.661 119.268 119.950 -0.036 0.000 2.293 334 F HA -0.055 4.472 4.527 -0.001 0.000 0.297 334 F C 2.064 177.835 175.800 -0.047 0.000 1.089 334 F CA 0.973 58.959 58.000 -0.024 0.000 1.377 334 F CB -0.177 38.796 39.000 -0.045 0.000 1.051 334 F HN 0.082 nan 8.300 nan 0.000 0.511 335 V N -0.701 119.162 119.914 -0.086 0.000 2.323 335 V HA -0.162 3.957 4.120 -0.001 0.000 0.244 335 V C 2.161 178.272 176.094 0.028 0.000 1.041 335 V CA 2.311 64.502 62.300 -0.182 0.000 1.025 335 V CB -1.045 30.601 31.823 -0.296 0.000 0.656 335 V HN 0.520 nan 8.190 nan 0.000 0.451 336 F N 1.145 121.111 119.950 0.028 0.000 2.365 336 F HA -0.159 4.368 4.527 -0.001 0.000 0.300 336 F C 2.256 178.147 175.800 0.153 0.000 1.090 336 F CA 1.720 59.796 58.000 0.126 0.000 1.408 336 F CB -0.199 38.830 39.000 0.048 0.000 1.060 336 F HN 0.283 nan 8.300 nan 0.000 0.534 337 D N 0.403 120.934 120.400 0.218 0.000 2.084 337 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 337 D C 2.264 178.631 176.300 0.112 0.000 0.990 337 D CA 1.517 55.661 54.000 0.240 0.000 0.826 337 D CB -0.235 40.680 40.800 0.192 0.000 0.971 337 D HN 0.327 nan 8.370 nan 0.000 0.453 338 A N 0.784 123.624 122.820 0.034 0.000 1.873 338 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 338 A C 2.754 180.362 177.584 0.041 0.000 1.193 338 A CA 2.110 54.158 52.037 0.018 0.000 0.629 338 A CB -1.047 17.903 19.000 -0.084 0.000 0.826 338 A HN 0.254 nan 8.150 nan 0.000 0.447 339 V N -0.367 119.567 119.914 0.033 0.000 2.287 339 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 339 V C 2.744 178.753 176.094 -0.142 0.000 1.053 339 V CA 2.579 64.865 62.300 -0.024 0.000 1.027 339 V CB -1.301 30.483 31.823 -0.065 0.000 0.646 339 V HN 0.627 nan 8.190 nan 0.000 0.447 340 T N -0.701 113.743 114.554 -0.183 0.000 2.821 340 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 340 T C 1.643 176.329 174.700 -0.022 0.000 1.046 340 T CA 1.481 63.540 62.100 -0.067 0.000 1.139 340 T CB -0.378 68.569 68.868 0.132 0.000 0.871 340 T HN 0.487 nan 8.240 nan 0.000 0.454 341 D N 1.004 121.396 120.400 -0.012 0.000 2.104 341 D HA -0.084 4.555 4.640 -0.001 0.000 0.194 341 D C 2.264 178.523 176.300 -0.068 0.000 0.994 341 D CA 0.806 54.790 54.000 -0.028 0.000 0.830 341 D CB -0.640 40.158 40.800 -0.002 0.000 0.959 341 D HN 0.197 nan 8.370 nan 0.000 0.452 342 V N 1.300 121.147 119.914 -0.111 0.000 2.332 342 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 342 V C 2.513 178.480 176.094 -0.211 0.000 1.055 342 V CA 1.153 63.318 62.300 -0.225 0.000 1.038 342 V CB -0.390 31.164 31.823 -0.448 0.000 0.651 342 V HN 0.219 nan 8.190 nan 0.000 0.450 343 I N -0.504 119.972 120.570 -0.157 0.000 2.454 343 I HA -0.204 3.965 4.170 -0.001 0.000 0.254 343 I C 2.196 178.261 176.117 -0.088 0.000 1.156 343 I CA 1.175 62.410 61.300 -0.108 0.000 1.433 343 I CB -0.233 37.730 38.000 -0.063 0.000 1.082 343 I HN 0.252 nan 8.210 nan 0.000 0.432 344 I N 1.248 121.769 120.570 -0.081 0.000 2.500 344 I HA -0.203 3.967 4.170 -0.001 0.000 0.252 344 I C 3.023 179.104 176.117 -0.060 0.000 1.142 344 I CA 1.297 62.553 61.300 -0.074 0.000 1.451 344 I CB -1.290 36.667 38.000 -0.072 0.000 1.093 344 I HN 0.202 nan 8.210 nan 0.000 0.430 345 K N 0.971 121.336 120.400 -0.058 0.000 2.062 345 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 345 K C 1.716 178.298 176.600 -0.030 0.000 1.051 345 K CA 1.545 57.809 56.287 -0.038 0.000 0.941 345 K CB -1.098 31.384 32.500 -0.030 0.000 0.719 345 K HN 0.280 nan 8.250 nan 0.000 0.440 346 N N 0.794 119.468 118.700 -0.043 0.000 2.550 346 N HA -0.022 4.718 4.740 -0.001 0.000 0.186 346 N C 0.524 176.022 175.510 -0.019 0.000 1.110 346 N CA 0.638 53.678 53.050 -0.018 0.000 0.912 346 N CB 0.156 38.630 38.487 -0.022 0.000 0.968 346 N HN 0.598 nan 8.380 nan 0.000 0.448 347 N N -0.678 118.002 118.700 -0.034 0.000 2.235 347 N HA 0.218 4.958 4.740 -0.001 0.000 0.231 347 N C -0.083 175.406 175.510 -0.035 0.000 1.177 347 N CA 0.081 53.109 53.050 -0.037 0.000 0.874 347 N CB 0.893 39.346 38.487 -0.057 0.000 1.097 347 N HN 0.019 nan 8.380 nan 0.000 0.518 348 L N 0.000 121.206 121.223 -0.028 0.000 2.949 348 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 348 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 348 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 348 L HN 0.000 nan 8.230 nan 0.000 0.502