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 1q22_1_A DATA FIRST_RESID 18 DATA SEQUENCE SDISEISQKL PGEYFRYKGV PFPVGLYSLE SISLAENTQD VRDDDIFIIT DATA SEQUENCE YPKSGTTWMI EIICLILKEG DPSWIRSVPI WERAPWCETI VGAFSLPDXX DATA SEQUENCE XPRLMSSHLP IQIFTKAFFS SKAKVIYMGR NPRDVVVSLY HYSKIAGQLK DATA SEQUENCE DPGTPDQFLR DFLKGEVQFG SWFDHIKGWL RMKGKDNFLF ITYEELQQDL DATA SEQUENCE QGSVERICGF LGRPLGKEAL GSVVAHSTFS AMKANTMSNY TLLPPSLLDH DATA SEQUENCE RRGAFLRKGV CGDWKNHFTV AQSEAFDRAY RKQMRGMPTF PWDE 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.607 174.600 0.012 0.000 1.055 18 S CA 0.000 58.211 58.200 0.018 0.000 1.107 18 S CB 0.000 63.211 63.200 0.018 0.000 0.593 19 D N 1.621 122.030 120.400 0.015 0.000 2.120 19 D HA 0.047 4.685 4.640 -0.003 0.000 0.202 19 D C 1.663 177.963 176.300 -0.001 0.000 0.972 19 D CA 1.319 55.325 54.000 0.010 0.000 0.837 19 D CB -0.171 40.639 40.800 0.017 0.000 0.989 19 D HN 0.566 nan 8.370 nan 0.000 0.469 20 I N -0.285 120.284 120.570 -0.001 0.000 2.493 20 I HA -0.200 3.969 4.170 -0.003 0.000 0.254 20 I C 2.059 178.158 176.117 -0.030 0.000 1.160 20 I CA 0.979 62.264 61.300 -0.025 0.000 1.445 20 I CB -0.124 37.857 38.000 -0.031 0.000 1.086 20 I HN -0.036 nan 8.210 nan 0.000 0.433 21 S N 0.838 116.531 115.700 -0.012 0.000 2.368 21 S HA -0.191 4.278 4.470 -0.003 0.000 0.224 21 S C 2.213 176.804 174.600 -0.016 0.000 1.029 21 S CA 1.713 59.906 58.200 -0.011 0.000 0.988 21 S CB -0.329 62.873 63.200 0.003 0.000 0.838 21 S HN 0.691 nan 8.310 nan 0.000 0.462 22 E N 1.317 121.510 120.200 -0.013 0.000 2.077 22 E HA -0.061 4.287 4.350 -0.003 0.000 0.193 22 E C 1.874 178.461 176.600 -0.022 0.000 0.989 22 E CA 1.476 57.867 56.400 -0.014 0.000 0.800 22 E CB -1.006 28.689 29.700 -0.009 0.000 0.746 22 E HN 0.764 nan 8.360 nan 0.000 0.452 23 I N 0.996 121.550 120.570 -0.027 0.000 2.099 23 I HA -0.275 3.893 4.170 -0.003 0.000 0.239 23 I C 2.842 178.932 176.117 -0.045 0.000 1.066 23 I CA 1.729 63.007 61.300 -0.035 0.000 1.324 23 I CB -0.424 37.551 38.000 -0.042 0.000 1.037 23 I HN 0.232 nan 8.210 nan 0.000 0.401 24 S N 0.176 115.844 115.700 -0.054 0.000 2.380 24 S HA -0.313 4.155 4.470 -0.003 0.000 0.229 24 S C 1.873 176.438 174.600 -0.058 0.000 1.043 24 S CA 1.618 59.779 58.200 -0.065 0.000 1.038 24 S CB -0.447 62.712 63.200 -0.069 0.000 0.872 24 S HN 0.493 nan 8.310 nan 0.000 0.456 25 Q N 0.205 119.978 119.800 -0.045 0.000 2.436 25 Q HA 0.051 4.389 4.340 -0.003 0.000 0.209 25 Q C 1.460 177.437 176.000 -0.039 0.000 0.965 25 Q CA 0.678 56.456 55.803 -0.041 0.000 0.910 25 Q CB -0.005 28.715 28.738 -0.030 0.000 0.980 25 Q HN 0.468 nan 8.270 nan 0.000 0.491 26 K N 0.136 120.514 120.400 -0.037 0.000 2.374 26 K HA 0.153 4.472 4.320 -0.003 0.000 0.196 26 K C -0.152 176.426 176.600 -0.037 0.000 1.023 26 K CA -0.099 56.168 56.287 -0.033 0.000 1.103 26 K CB 0.414 32.897 32.500 -0.027 0.000 0.848 26 K HN 0.142 nan 8.250 nan 0.000 0.528 27 L N 2.797 123.992 121.223 -0.047 0.000 2.534 27 L HA 0.027 4.366 4.340 -0.003 0.000 0.271 27 L C -1.459 175.377 176.870 -0.056 0.000 1.178 27 L CA -1.104 53.705 54.840 -0.052 0.000 0.907 27 L CB 0.213 42.230 42.059 -0.069 0.000 1.164 27 L HN -0.073 nan 8.230 nan 0.000 0.482 28 P HA -0.024 nan 4.420 nan 0.000 0.222 28 P C 0.832 178.085 177.300 -0.079 0.000 1.153 28 P CA 0.742 63.813 63.100 -0.049 0.000 0.798 28 P CB 0.314 31.998 31.700 -0.027 0.000 0.796 29 G N -0.026 108.709 108.800 -0.110 0.000 2.291 29 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.271 29 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.271 29 G C -0.337 174.425 174.900 -0.230 0.000 1.099 29 G CA -0.134 44.864 45.100 -0.171 0.000 0.919 29 G HN 0.374 nan 8.290 nan 0.000 0.496 30 E N -1.712 118.343 120.200 -0.242 0.000 2.446 30 E HA 0.762 5.110 4.350 -0.003 0.000 0.267 30 E C -0.997 175.411 176.600 -0.319 0.000 0.955 30 E CA -1.098 55.146 56.400 -0.261 0.000 0.842 30 E CB 1.274 30.945 29.700 -0.049 0.000 1.504 30 E HN 0.183 nan 8.360 nan 0.000 0.438 31 Y N -0.191 120.164 120.300 0.092 0.000 2.598 31 Y HA 0.593 5.141 4.550 -0.002 0.000 0.340 31 Y C -0.508 175.513 175.900 0.201 0.000 1.038 31 Y CA -1.040 57.114 58.100 0.090 0.000 1.100 31 Y CB 1.351 39.808 38.460 -0.006 0.000 1.281 31 Y HN 0.497 nan 8.280 nan 0.000 0.488 32 F N -1.170 118.947 119.950 0.278 0.000 2.643 32 F HA 0.842 5.367 4.527 -0.003 0.000 0.314 32 F C -1.398 174.537 175.800 0.226 0.000 1.096 32 F CA -1.621 56.498 58.000 0.199 0.000 0.953 32 F CB 1.642 40.739 39.000 0.163 0.000 1.345 32 F HN 0.306 nan 8.300 nan 0.000 0.468 33 R N 1.511 122.204 120.500 0.322 0.000 2.589 33 R HA 0.412 4.751 4.340 -0.003 0.000 0.293 33 R C -2.176 174.328 176.300 0.340 0.000 0.963 33 R CA -1.017 55.195 56.100 0.185 0.000 0.905 33 R CB 2.329 32.709 30.300 0.132 0.000 1.144 33 R HN 0.881 nan 8.270 nan 0.000 0.459 34 Y N 2.292 122.685 120.300 0.156 0.000 2.332 34 Y HA 0.150 4.698 4.550 -0.003 0.000 0.326 34 Y C -0.448 175.550 175.900 0.163 0.000 0.978 34 Y CA -0.716 57.475 58.100 0.152 0.000 1.205 34 Y CB 0.890 39.336 38.460 -0.023 0.000 1.131 34 Y HN 0.660 nan 8.280 nan 0.000 0.462 35 K N 4.766 125.011 120.400 -0.257 0.000 3.148 35 K HA -0.246 4.073 4.320 -0.003 0.000 0.267 35 K C 0.928 177.527 176.600 -0.003 0.000 0.996 35 K CA 0.996 57.174 56.287 -0.181 0.000 0.737 35 K CB -1.598 30.749 32.500 -0.255 0.000 1.308 35 K HN 1.320 nan 8.250 nan 0.000 0.470 36 G N -1.614 107.200 108.800 0.024 0.000 2.205 36 G HA2 -0.330 3.629 3.960 -0.003 0.000 0.261 36 G HA3 -0.330 3.629 3.960 -0.003 0.000 0.261 36 G C 0.191 175.115 174.900 0.039 0.000 0.980 36 G CA 0.219 45.337 45.100 0.030 0.000 0.632 36 G HN 0.294 nan 8.290 nan 0.000 0.533 37 V N 1.521 121.500 119.914 0.108 0.000 2.472 37 V HA 0.563 4.681 4.120 -0.003 0.000 0.290 37 V C -2.037 173.998 176.094 -0.098 0.000 1.037 37 V CA -1.946 60.369 62.300 0.024 0.000 0.908 37 V CB 1.919 33.812 31.823 0.116 0.000 0.985 37 V HN 0.082 nan 8.190 nan 0.000 0.454 38 P HA 0.421 nan 4.420 nan 0.000 0.282 38 P C -1.163 175.635 177.300 -0.836 0.000 1.262 38 P CA 0.010 62.819 63.100 -0.485 0.000 0.773 38 P CB 0.223 31.544 31.700 -0.630 0.000 0.879 39 F N 4.264 123.815 119.950 -0.666 0.000 2.551 39 F HA 0.440 4.965 4.527 -0.003 0.000 0.316 39 F C -2.184 173.455 175.800 -0.269 0.000 1.089 39 F CA -2.629 54.882 58.000 -0.816 0.000 0.915 39 F CB 1.799 40.085 39.000 -1.190 0.000 1.186 39 F HN 0.146 nan 8.300 nan 0.000 0.456 40 P HA 0.089 nan 4.420 nan 0.000 0.267 40 P C -0.629 176.935 177.300 0.441 0.000 1.205 40 P CA -0.046 63.211 63.100 0.261 0.000 0.765 40 P CB 0.558 32.417 31.700 0.265 0.000 0.828 41 V N 3.523 123.634 119.914 0.328 0.000 2.740 41 V HA 0.320 4.439 4.120 -0.003 0.000 0.303 41 V C 1.658 177.863 176.094 0.185 0.000 1.054 41 V CA 1.707 64.213 62.300 0.344 0.000 1.106 41 V CB -0.049 31.890 31.823 0.194 0.000 0.957 41 V HN 1.021 nan 8.190 nan 0.000 0.486 42 G N 3.325 112.208 108.800 0.138 0.000 2.490 42 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.214 42 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.214 42 G C 0.530 175.434 174.900 0.006 0.000 1.151 42 G CA 0.288 45.414 45.100 0.043 0.000 0.684 42 G HN 0.586 nan 8.290 nan 0.000 0.518 43 L N 0.095 121.315 121.223 -0.005 0.000 2.607 43 L HA 0.489 4.828 4.340 -0.003 0.000 0.228 43 L C 0.241 176.828 176.870 -0.472 0.000 1.123 43 L CA 0.013 54.700 54.840 -0.255 0.000 0.890 43 L CB 0.107 41.939 42.059 -0.379 0.000 1.103 43 L HN 0.326 nan 8.230 nan 0.000 0.468 44 Y N -1.157 119.259 120.300 0.194 0.000 2.571 44 Y HA 0.513 5.061 4.550 -0.003 0.000 0.341 44 Y C 0.033 176.069 175.900 0.227 0.000 1.076 44 Y CA -1.107 57.142 58.100 0.247 0.000 1.029 44 Y CB 2.063 40.730 38.460 0.346 0.000 1.308 44 Y HN -0.114 nan 8.280 nan 0.000 0.461 45 S N 0.584 116.445 115.700 0.269 0.000 2.579 45 S HA 0.390 4.859 4.470 -0.003 0.000 0.272 45 S C -0.128 174.461 174.600 -0.019 0.000 1.141 45 S CA -0.877 57.293 58.200 -0.050 0.000 0.843 45 S CB 1.538 64.694 63.200 -0.073 0.000 1.122 45 S HN 0.748 nan 8.310 nan 0.000 0.468 46 L N 1.248 122.397 121.223 -0.123 0.000 2.051 46 L HA -0.071 4.268 4.340 -0.003 0.000 0.214 46 L C 2.066 178.919 176.870 -0.028 0.000 1.076 46 L CA 2.357 57.218 54.840 0.035 0.000 0.758 46 L CB -1.072 41.037 42.059 0.084 0.000 0.890 46 L HN 0.872 nan 8.230 nan 0.000 0.433 47 E N -0.330 119.859 120.200 -0.018 0.000 2.072 47 E HA -0.135 4.214 4.350 -0.003 0.000 0.190 47 E C 2.394 178.996 176.600 0.004 0.000 0.982 47 E CA 1.420 57.822 56.400 0.003 0.000 0.803 47 E CB -0.510 29.196 29.700 0.011 0.000 0.755 47 E HN 0.748 nan 8.360 nan 0.000 0.453 48 S N 0.427 116.138 115.700 0.018 0.000 2.382 48 S HA -0.150 4.318 4.470 -0.003 0.000 0.228 48 S C 2.078 176.711 174.600 0.054 0.000 1.027 48 S CA 0.995 59.238 58.200 0.072 0.000 0.991 48 S CB -0.503 62.767 63.200 0.116 0.000 0.823 48 S HN 0.199 nan 8.310 nan 0.000 0.469 49 I N 1.666 122.179 120.570 -0.095 0.000 2.193 49 I HA -0.106 4.062 4.170 -0.003 0.000 0.240 49 I C 3.025 179.000 176.117 -0.237 0.000 1.084 49 I CA 1.217 62.353 61.300 -0.272 0.000 1.365 49 I CB -0.775 36.716 38.000 -0.848 0.000 1.064 49 I HN 0.441 nan 8.210 nan 0.000 0.410 50 S N 1.432 116.978 115.700 -0.257 0.000 2.380 50 S HA -0.244 4.224 4.470 -0.003 0.000 0.229 50 S C 2.094 176.705 174.600 0.019 0.000 1.043 50 S CA 1.836 60.028 58.200 -0.014 0.000 1.038 50 S CB -0.472 62.778 63.200 0.084 0.000 0.872 50 S HN 0.368 nan 8.310 nan 0.000 0.456 51 L N 1.781 123.014 121.223 0.017 0.000 2.017 51 L HA 0.115 4.453 4.340 -0.003 0.000 0.208 51 L C 2.493 179.352 176.870 -0.019 0.000 1.073 51 L CA 2.303 57.155 54.840 0.020 0.000 0.745 51 L CB -1.293 40.810 42.059 0.074 0.000 0.894 51 L HN 0.317 nan 8.230 nan 0.000 0.432 52 A N -0.950 121.925 122.820 0.092 0.000 1.930 52 A HA -0.218 4.101 4.320 -0.003 0.000 0.217 52 A C 2.332 179.892 177.584 -0.040 0.000 1.175 52 A CA 1.559 53.686 52.037 0.151 0.000 0.627 52 A CB -0.706 18.532 19.000 0.398 0.000 0.815 52 A HN 0.651 nan 8.150 nan 0.000 0.443 53 E N -0.060 120.145 120.200 0.008 0.000 2.072 53 E HA -0.176 4.173 4.350 -0.003 0.000 0.191 53 E C 1.122 177.704 176.600 -0.030 0.000 0.985 53 E CA 1.345 57.758 56.400 0.021 0.000 0.801 53 E CB -0.063 29.718 29.700 0.136 0.000 0.750 53 E HN 0.615 nan 8.360 nan 0.000 0.452 54 N N 0.157 118.834 118.700 -0.039 0.000 2.282 54 N HA -0.034 4.705 4.740 -0.003 0.000 0.185 54 N C 0.311 175.750 175.510 -0.118 0.000 1.099 54 N CA 0.194 53.216 53.050 -0.048 0.000 0.878 54 N CB 0.420 38.908 38.487 0.001 0.000 0.993 54 N HN 0.040 nan 8.380 nan 0.000 0.481 55 T N 1.007 115.420 114.554 -0.236 0.000 2.939 55 T HA -0.060 4.289 4.350 -0.003 0.000 0.319 55 T C 1.119 175.674 174.700 -0.242 0.000 1.082 55 T CA 0.411 62.320 62.100 -0.318 0.000 1.133 55 T CB 0.721 69.156 68.868 -0.722 0.000 1.019 55 T HN 0.021 nan 8.240 nan 0.000 0.548 56 Q N 1.685 121.392 119.800 -0.154 0.000 2.384 56 Q HA 0.101 4.440 4.340 -0.003 0.000 0.207 56 Q C 0.316 176.288 176.000 -0.046 0.000 0.904 56 Q CA 0.118 55.875 55.803 -0.076 0.000 0.933 56 Q CB 0.066 28.783 28.738 -0.034 0.000 1.077 56 Q HN 0.715 nan 8.270 nan 0.000 0.522 57 D N 1.175 121.528 120.400 -0.077 0.000 2.541 57 D HA 0.099 4.737 4.640 -0.003 0.000 0.231 57 D C -1.040 175.345 176.300 0.143 0.000 1.163 57 D CA 0.070 54.089 54.000 0.033 0.000 1.077 57 D CB -0.136 40.707 40.800 0.073 0.000 1.110 57 D HN -0.247 nan 8.370 nan 0.000 0.499 58 V N 4.608 124.614 119.914 0.154 0.000 2.483 58 V HA 0.452 4.570 4.120 -0.003 0.000 0.297 58 V C 0.309 176.529 176.094 0.210 0.000 1.027 58 V CA -0.859 61.603 62.300 0.270 0.000 0.855 58 V CB 1.755 33.740 31.823 0.270 0.000 0.995 58 V HN 0.295 nan 8.190 nan 0.000 0.424 59 R N 2.333 122.960 120.500 0.211 0.000 2.720 59 R HA 0.454 4.793 4.340 -0.003 0.000 0.272 59 R C 0.103 176.487 176.300 0.141 0.000 0.991 59 R CA -0.910 55.273 56.100 0.139 0.000 1.010 59 R CB 1.308 31.664 30.300 0.093 0.000 1.141 59 R HN 0.559 nan 8.270 nan 0.000 0.494 60 D N 1.176 121.634 120.400 0.098 0.000 2.182 60 D HA -0.160 4.479 4.640 -0.003 0.000 0.201 60 D C 0.836 177.180 176.300 0.074 0.000 0.986 60 D CA 1.533 55.586 54.000 0.088 0.000 0.847 60 D CB 0.023 40.856 40.800 0.055 0.000 0.942 60 D HN 0.593 nan 8.370 nan 0.000 0.467 61 D N -0.269 120.160 120.400 0.048 0.000 2.395 61 D HA -0.016 4.622 4.640 -0.003 0.000 0.213 61 D C -0.038 176.262 176.300 0.000 0.000 1.110 61 D CA -0.335 53.674 54.000 0.016 0.000 0.835 61 D CB -0.116 40.681 40.800 -0.005 0.000 0.965 61 D HN -0.154 nan 8.370 nan 0.000 0.505 62 D N 0.820 121.233 120.400 0.021 0.000 2.399 62 D HA 0.243 4.881 4.640 -0.003 0.000 0.241 62 D C 0.253 176.492 176.300 -0.101 0.000 1.133 62 D CA 0.218 54.169 54.000 -0.081 0.000 0.890 62 D CB 1.213 41.974 40.800 -0.065 0.000 1.201 62 D HN 0.198 nan 8.370 nan 0.000 0.432 63 I N 2.033 122.445 120.570 -0.263 0.000 2.499 63 I HA 0.284 4.453 4.170 -0.003 0.000 0.288 63 I C -0.829 175.094 176.117 -0.324 0.000 1.048 63 I CA -0.742 60.467 61.300 -0.152 0.000 1.062 63 I CB 1.186 39.144 38.000 -0.069 0.000 1.238 63 I HN 0.067 nan 8.210 nan 0.000 0.426 64 F N 6.110 126.073 119.950 0.021 0.000 2.469 64 F HA 0.571 5.096 4.527 -0.003 0.000 0.332 64 F C 0.087 175.795 175.800 -0.153 0.000 1.103 64 F CA -0.598 57.366 58.000 -0.061 0.000 0.979 64 F CB 1.768 40.735 39.000 -0.054 0.000 1.137 64 F HN 0.167 nan 8.300 nan 0.000 0.463 65 I N 5.062 125.614 120.570 -0.029 0.000 2.354 65 I HA 0.405 4.573 4.170 -0.003 0.000 0.286 65 I C -0.736 175.247 176.117 -0.224 0.000 1.007 65 I CA -0.307 60.903 61.300 -0.151 0.000 1.167 65 I CB 1.093 38.984 38.000 -0.182 0.000 1.320 65 I HN 0.418 nan 8.210 nan 0.000 0.458 66 I N 6.022 126.394 120.570 -0.330 0.000 2.474 66 I HA 0.564 4.732 4.170 -0.003 0.000 0.294 66 I C -0.024 175.798 176.117 -0.492 0.000 1.005 66 I CA -0.265 60.777 61.300 -0.430 0.000 1.113 66 I CB 2.246 39.749 38.000 -0.829 0.000 1.289 66 I HN 0.586 nan 8.210 nan 0.000 0.436 67 T N 1.426 115.829 114.554 -0.250 0.000 2.802 67 T HA 0.364 4.712 4.350 -0.003 0.000 0.311 67 T C -1.335 173.333 174.700 -0.052 0.000 1.405 67 T CA -0.778 61.159 62.100 -0.273 0.000 1.016 67 T CB 1.404 70.228 68.868 -0.074 0.000 1.352 67 T HN 0.362 nan 8.240 nan 0.000 0.498 68 Y N 2.172 122.233 120.300 -0.398 0.000 2.308 68 Y HA 0.532 5.080 4.550 -0.003 0.000 0.329 68 Y C -2.533 173.110 175.900 -0.428 0.000 1.111 68 Y CA -2.073 55.619 58.100 -0.680 0.000 1.179 68 Y CB 1.049 39.180 38.460 -0.549 0.000 1.201 68 Y HN 0.504 nan 8.280 nan 0.000 0.483 69 P HA -0.149 nan 4.420 nan 0.000 0.265 69 P C -0.796 176.301 177.300 -0.338 0.000 1.167 69 P CA 1.051 63.605 63.100 -0.910 0.000 0.760 69 P CB 0.307 31.495 31.700 -0.852 0.000 0.783 70 K N -0.125 120.133 120.400 -0.237 0.000 3.339 70 K HA -0.127 4.191 4.320 -0.003 0.000 0.299 70 K C 0.487 177.024 176.600 -0.104 0.000 1.270 70 K CA 0.847 57.027 56.287 -0.177 0.000 0.875 70 K CB -2.939 29.447 32.500 -0.190 0.000 1.298 70 K HN 0.406 nan 8.250 nan 0.000 0.485 71 S N -0.624 115.066 115.700 -0.017 0.000 2.556 71 S HA 0.330 4.798 4.470 -0.003 0.000 0.216 71 S C 1.145 175.820 174.600 0.125 0.000 0.970 71 S CA 0.397 58.598 58.200 0.003 0.000 0.912 71 S CB 0.933 64.165 63.200 0.054 0.000 0.790 71 S HN 0.794 nan 8.310 nan 0.000 0.504 72 G N 1.379 110.307 108.800 0.213 0.000 2.181 72 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.152 72 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.152 72 G C 0.540 175.667 174.900 0.380 0.000 1.026 72 G CA 0.200 45.575 45.100 0.460 0.000 0.699 72 G HN 0.354 nan 8.290 nan 0.000 0.497 73 T N 0.632 115.375 114.554 0.316 0.000 2.652 73 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 73 T C 2.610 177.484 174.700 0.289 0.000 1.039 73 T CA 2.374 64.639 62.100 0.276 0.000 1.153 73 T CB -0.513 68.609 68.868 0.423 0.000 0.863 73 T HN 0.459 nan 8.240 nan 0.000 0.428 74 T N 0.891 115.682 114.554 0.395 0.000 2.653 74 T HA -0.192 4.156 4.350 -0.003 0.000 0.268 74 T C 1.462 176.355 174.700 0.322 0.000 1.035 74 T CA 1.547 63.850 62.100 0.338 0.000 1.154 74 T CB -0.484 68.629 68.868 0.408 0.000 0.862 74 T HN 0.446 nan 8.240 nan 0.000 0.441 75 W N 1.542 122.946 121.300 0.173 0.000 2.333 75 W HA -0.116 4.543 4.660 -0.002 0.000 0.316 75 W C 2.272 178.821 176.519 0.050 0.000 1.215 75 W CA 1.194 58.611 57.345 0.120 0.000 1.278 75 W CB -1.110 28.445 29.460 0.159 0.000 1.154 75 W HN 0.202 nan 8.180 nan 0.000 0.486 76 M N 0.422 120.138 119.600 0.192 0.000 2.117 76 M HA -0.179 4.300 4.480 -0.003 0.000 0.262 76 M C 2.067 178.371 176.300 0.007 0.000 1.065 76 M CA 1.873 57.171 55.300 -0.004 0.000 1.114 76 M CB -1.180 31.384 32.600 -0.061 0.000 1.361 76 M HN 0.015 nan 8.290 nan 0.000 0.408 77 I N -0.457 120.123 120.570 0.016 0.000 2.163 77 I HA -0.292 3.876 4.170 -0.003 0.000 0.243 77 I C 2.305 178.385 176.117 -0.062 0.000 1.085 77 I CA 1.759 63.025 61.300 -0.057 0.000 1.347 77 I CB -0.688 37.262 38.000 -0.084 0.000 1.044 77 I HN 0.346 nan 8.210 nan 0.000 0.408 78 E N 1.466 121.663 120.200 -0.005 0.000 2.106 78 E HA -0.171 4.178 4.350 -0.003 0.000 0.192 78 E C 2.103 178.718 176.600 0.026 0.000 0.984 78 E CA 1.209 57.597 56.400 -0.019 0.000 0.806 78 E CB -0.142 29.585 29.700 0.045 0.000 0.750 78 E HN 0.434 nan 8.360 nan 0.000 0.458 79 I N 0.178 120.792 120.570 0.073 0.000 2.286 79 I HA -0.237 3.931 4.170 -0.003 0.000 0.248 79 I C 1.986 178.120 176.117 0.029 0.000 1.115 79 I CA 0.992 62.327 61.300 0.058 0.000 1.392 79 I CB -0.151 37.855 38.000 0.011 0.000 1.065 79 I HN 0.196 nan 8.210 nan 0.000 0.418 80 I N -0.626 119.949 120.570 0.009 0.000 2.716 80 I HA -0.206 3.962 4.170 -0.003 0.000 0.259 80 I C 2.445 178.599 176.117 0.062 0.000 1.172 80 I CA 0.458 61.772 61.300 0.024 0.000 1.478 80 I CB -0.256 37.747 38.000 0.005 0.000 1.104 80 I HN 0.314 nan 8.210 nan 0.000 0.439 81 C N 0.787 120.105 119.300 0.030 0.000 2.435 81 C HA -0.085 4.373 4.460 -0.003 0.000 0.279 81 C C 2.682 177.772 174.990 0.166 0.000 1.321 81 C CA 0.703 59.776 59.018 0.091 0.000 1.752 81 C CB -0.817 26.769 27.740 -0.257 0.000 1.959 81 C HN 0.452 nan 8.230 nan 0.000 0.500 82 L N -0.038 121.228 121.223 0.071 0.000 2.131 82 L HA -0.046 4.292 4.340 -0.003 0.000 0.206 82 L C 2.380 179.293 176.870 0.071 0.000 1.087 82 L CA 1.263 56.144 54.840 0.068 0.000 0.767 82 L CB -0.474 41.618 42.059 0.054 0.000 0.917 82 L HN 0.321 nan 8.230 nan 0.000 0.441 83 I N -0.091 120.517 120.570 0.064 0.000 2.179 83 I HA -0.309 3.860 4.170 -0.003 0.000 0.242 83 I C 2.437 178.579 176.117 0.043 0.000 1.088 83 I CA 1.372 62.700 61.300 0.047 0.000 1.357 83 I CB -0.213 37.811 38.000 0.039 0.000 1.051 83 I HN 0.225 nan 8.210 nan 0.000 0.409 84 L N 0.409 121.670 121.223 0.064 0.000 2.079 84 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 84 L C 1.746 178.616 176.870 0.000 0.000 1.081 84 L CA 1.176 56.037 54.840 0.034 0.000 0.752 84 L CB -0.472 41.630 42.059 0.072 0.000 0.896 84 L HN 0.172 nan 8.230 nan 0.000 0.433 85 K N 0.499 120.927 120.400 0.046 0.000 2.520 85 K HA 0.088 4.406 4.320 -0.003 0.000 0.205 85 K C -0.022 176.583 176.600 0.009 0.000 1.035 85 K CA -0.004 56.288 56.287 0.009 0.000 1.188 85 K CB -0.039 32.502 32.500 0.069 0.000 0.894 85 K HN 0.256 nan 8.250 nan 0.000 0.497 86 E N 0.025 120.233 120.200 0.012 0.000 2.328 86 E HA -0.287 4.061 4.350 -0.003 0.000 0.233 86 E C 0.602 177.215 176.600 0.021 0.000 1.219 86 E CA 0.437 56.845 56.400 0.012 0.000 0.717 86 E CB -1.509 28.190 29.700 -0.002 0.000 1.210 86 E HN 0.635 nan 8.360 nan 0.000 0.381 87 G N 0.433 109.253 108.800 0.033 0.000 2.213 87 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.236 87 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.236 87 G C -0.030 174.885 174.900 0.024 0.000 0.991 87 G CA 0.059 45.185 45.100 0.043 0.000 0.629 87 G HN 0.399 nan 8.290 nan 0.000 0.517 88 D N 1.736 122.140 120.400 0.007 0.000 2.344 88 D HA 0.441 5.079 4.640 -0.003 0.000 0.253 88 D C -0.626 175.645 176.300 -0.049 0.000 1.255 88 D CA -1.848 52.143 54.000 -0.014 0.000 0.894 88 D CB 1.187 41.983 40.800 -0.008 0.000 1.067 88 D HN 0.168 nan 8.370 nan 0.000 0.492 89 P HA -0.100 nan 4.420 nan 0.000 0.228 89 P C 1.420 178.630 177.300 -0.150 0.000 1.151 89 P CA 0.395 63.308 63.100 -0.312 0.000 0.770 89 P CB 0.290 31.593 31.700 -0.661 0.000 0.786 90 S N -1.348 114.317 115.700 -0.058 0.000 2.372 90 S HA -0.229 4.240 4.470 -0.003 0.000 0.227 90 S C 1.632 176.268 174.600 0.060 0.000 1.044 90 S CA 1.424 59.619 58.200 -0.008 0.000 1.050 90 S CB -0.947 62.257 63.200 0.007 0.000 0.901 90 S HN 0.201 nan 8.310 nan 0.000 0.447 91 W N 2.998 124.221 121.300 -0.129 0.000 2.355 91 W HA -0.046 4.613 4.660 -0.002 0.000 0.309 91 W C 2.029 178.456 176.519 -0.154 0.000 1.206 91 W CA 1.503 58.770 57.345 -0.130 0.000 1.284 91 W CB -0.852 28.537 29.460 -0.119 0.000 1.145 91 W HN 0.521 nan 8.180 nan 0.000 0.502 92 I N -1.260 119.189 120.570 -0.201 0.000 2.676 92 I HA -0.048 4.121 4.170 -0.003 0.000 0.259 92 I C 2.137 178.089 176.117 -0.275 0.000 1.194 92 I CA 1.171 62.252 61.300 -0.363 0.000 1.473 92 I CB -0.686 37.135 38.000 -0.299 0.000 1.096 92 I HN -0.125 nan 8.210 nan 0.000 0.443 93 R N 1.560 121.948 120.500 -0.187 0.000 2.119 93 R HA -0.007 4.331 4.340 -0.003 0.000 0.222 93 R C 2.333 178.551 176.300 -0.137 0.000 1.088 93 R CA 1.581 57.593 56.100 -0.147 0.000 0.984 93 R CB -0.116 30.120 30.300 -0.105 0.000 0.884 93 R HN 0.602 nan 8.270 nan 0.000 0.447 94 S N -1.103 114.526 115.700 -0.118 0.000 2.502 94 S HA 0.164 4.632 4.470 -0.003 0.000 0.215 94 S C 0.548 175.069 174.600 -0.133 0.000 1.009 94 S CA -0.491 57.653 58.200 -0.094 0.000 0.908 94 S CB 0.684 63.868 63.200 -0.028 0.000 0.801 94 S HN -0.107 nan 8.310 nan 0.000 0.505 95 V N 3.302 123.083 119.914 -0.221 0.000 2.495 95 V HA 0.488 4.607 4.120 -0.003 0.000 0.298 95 V C -2.841 172.946 176.094 -0.511 0.000 1.031 95 V CA -2.450 59.668 62.300 -0.303 0.000 0.871 95 V CB 1.528 33.207 31.823 -0.240 0.000 0.988 95 V HN 0.042 nan 8.190 nan 0.000 0.432 96 P HA 0.127 nan 4.420 nan 0.000 0.265 96 P C 0.977 177.679 177.300 -0.997 0.000 1.193 96 P CA 0.159 62.627 63.100 -1.053 0.000 0.765 96 P CB 0.666 31.373 31.700 -1.655 0.000 0.823 97 I N 3.940 124.006 120.570 -0.839 0.000 2.185 97 I HA -0.231 3.938 4.170 -0.003 0.000 0.246 97 I C 1.472 177.391 176.117 -0.331 0.000 1.088 97 I CA 1.667 62.638 61.300 -0.550 0.000 1.347 97 I CB -0.363 37.356 38.000 -0.469 0.000 1.041 97 I HN 0.527 nan 8.210 nan 0.000 0.415 98 W N 0.323 121.573 121.300 -0.083 0.000 2.825 98 W HA 0.050 4.709 4.660 -0.002 0.000 0.243 98 W C 1.779 178.299 176.519 0.003 0.000 1.293 98 W CA 0.612 58.004 57.345 0.078 0.000 1.403 98 W CB -0.925 28.689 29.460 0.257 0.000 1.134 98 W HN 0.106 nan 8.180 nan 0.000 0.666 99 E N 0.359 120.350 120.200 -0.350 0.000 2.307 99 E HA 0.029 4.377 4.350 -0.003 0.000 0.195 99 E C 2.184 178.695 176.600 -0.149 0.000 0.975 99 E CA 0.204 56.490 56.400 -0.191 0.000 0.878 99 E CB 0.128 29.646 29.700 -0.303 0.000 0.845 99 E HN 0.292 nan 8.360 nan 0.000 0.488 100 R N 0.105 120.421 120.500 -0.305 0.000 2.153 100 R HA 0.118 4.456 4.340 -0.003 0.000 0.218 100 R C 0.660 176.857 176.300 -0.171 0.000 1.072 100 R CA 0.889 56.797 56.100 -0.319 0.000 0.990 100 R CB 0.421 30.137 30.300 -0.973 0.000 0.889 100 R HN -0.099 nan 8.270 nan 0.000 0.452 101 A N 1.453 124.139 122.820 -0.222 0.000 3.453 101 A HA 0.345 4.663 4.320 -0.003 0.000 0.262 101 A C -2.613 174.754 177.584 -0.361 0.000 1.026 101 A CA -1.417 50.464 52.037 -0.259 0.000 0.938 101 A CB 0.426 19.244 19.000 -0.303 0.000 1.246 101 A HN -0.098 nan 8.150 nan 0.000 0.546 102 P HA 0.013 nan 4.420 nan 0.000 0.266 102 P C -0.563 176.579 177.300 -0.263 0.000 1.186 102 P CA 0.539 63.564 63.100 -0.125 0.000 0.767 102 P CB 0.279 31.963 31.700 -0.027 0.000 0.820 103 W N 2.016 123.356 121.300 0.066 0.000 2.272 103 W HA 0.189 4.848 4.660 -0.002 0.000 0.318 103 W C 1.143 177.714 176.519 0.087 0.000 1.255 103 W CA -0.368 57.031 57.345 0.089 0.000 1.200 103 W CB -0.150 29.394 29.460 0.139 0.000 1.170 103 W HN 0.420 nan 8.180 nan 0.000 0.549 104 C N 1.352 120.839 119.300 0.313 0.000 2.466 104 C HA -0.166 4.292 4.460 -0.003 0.000 0.278 104 C C 2.454 177.686 174.990 0.404 0.000 1.288 104 C CA 1.182 60.351 59.018 0.252 0.000 1.722 104 C CB -0.849 27.120 27.740 0.381 0.000 2.017 104 C HN 0.742 nan 8.230 nan 0.000 0.488 105 E N 1.963 122.466 120.200 0.505 0.000 2.385 105 E HA -0.057 4.291 4.350 -0.003 0.000 0.194 105 E C 0.697 177.602 176.600 0.509 0.000 1.013 105 E CA 0.749 57.448 56.400 0.498 0.000 0.866 105 E CB -0.901 29.156 29.700 0.595 0.000 0.832 105 E HN 0.668 nan 8.360 nan 0.000 0.500 106 T N -0.497 114.315 114.554 0.429 0.000 2.926 106 T HA 0.231 4.579 4.350 -0.003 0.000 0.307 106 T C 1.642 176.402 174.700 0.100 0.000 1.059 106 T CA -0.457 61.699 62.100 0.094 0.000 1.122 106 T CB 0.894 69.776 68.868 0.025 0.000 0.972 106 T HN 0.020 nan 8.240 nan 0.000 0.545 107 I N 1.178 121.751 120.570 0.005 0.000 2.315 107 I HA -0.097 4.071 4.170 -0.003 0.000 0.251 107 I C 0.865 177.016 176.117 0.058 0.000 1.125 107 I CA 1.066 62.389 61.300 0.038 0.000 1.392 107 I CB -0.177 37.822 38.000 -0.001 0.000 1.065 107 I HN 0.456 nan 8.210 nan 0.000 0.424 108 V N 1.858 121.804 119.914 0.054 0.000 2.204 108 V HA 0.408 4.526 4.120 -0.003 0.000 0.264 108 V C 0.534 176.703 176.094 0.125 0.000 1.106 108 V CA -0.402 61.947 62.300 0.082 0.000 0.947 108 V CB 0.270 32.134 31.823 0.068 0.000 1.164 108 V HN 0.274 nan 8.190 nan 0.000 0.461 109 G N 1.511 110.394 108.800 0.138 0.000 2.509 109 G HA2 0.558 4.516 3.960 -0.003 0.000 0.328 109 G HA3 0.558 4.516 3.960 -0.003 0.000 0.328 109 G C 0.987 175.928 174.900 0.068 0.000 1.194 109 G CA 0.033 45.217 45.100 0.140 0.000 0.967 109 G HN 0.604 nan 8.290 nan 0.000 0.488 110 A N -0.325 122.458 122.820 -0.061 0.000 2.032 110 A HA -0.004 4.315 4.320 -0.003 0.000 0.221 110 A C 1.762 179.286 177.584 -0.100 0.000 1.165 110 A CA 1.282 53.225 52.037 -0.156 0.000 0.645 110 A CB -0.512 18.286 19.000 -0.338 0.000 0.807 110 A HN 0.585 nan 8.150 nan 0.000 0.453 111 F N 0.019 120.035 119.950 0.110 0.000 2.743 111 F HA 0.005 4.530 4.527 -0.003 0.000 0.297 111 F C 1.848 177.694 175.800 0.077 0.000 1.131 111 F CA 0.579 58.635 58.000 0.093 0.000 1.426 111 F CB 0.321 39.380 39.000 0.100 0.000 1.116 111 F HN 0.294 nan 8.300 nan 0.000 0.583 112 S N 0.359 116.190 115.700 0.219 0.000 2.526 112 S HA 0.533 5.001 4.470 -0.003 0.000 0.245 112 S C -0.420 174.248 174.600 0.112 0.000 1.103 112 S CA -0.379 57.912 58.200 0.152 0.000 1.095 112 S CB -0.618 62.662 63.200 0.134 0.000 0.826 112 S HN 0.132 nan 8.310 nan 0.000 0.468 113 L N -0.048 121.240 121.223 0.108 0.000 2.469 113 L HA 0.642 4.980 4.340 -0.003 0.000 0.256 113 L C -2.851 174.063 176.870 0.074 0.000 1.006 113 L CA -2.183 52.705 54.840 0.080 0.000 0.832 113 L CB 1.608 43.708 42.059 0.068 0.000 1.421 113 L HN 0.013 nan 8.230 nan 0.000 0.410 114 P HA 0.273 nan 4.420 nan 0.000 0.279 114 P C -1.106 176.216 177.300 0.036 0.000 1.252 114 P CA -0.606 62.523 63.100 0.048 0.000 0.811 114 P CB 0.558 32.281 31.700 0.038 0.000 1.035 120 R N 1.545 121.995 120.500 -0.083 0.000 2.401 120 R HA 0.470 4.808 4.340 -0.003 0.000 0.299 120 R C -0.398 175.804 176.300 -0.162 0.000 1.064 120 R CA -0.596 55.438 56.100 -0.110 0.000 1.000 120 R CB 0.719 30.944 30.300 -0.125 0.000 0.973 120 R HN 0.299 nan 8.270 nan 0.000 0.438 121 L N 4.735 125.883 121.223 -0.125 0.000 2.313 121 L HA 0.458 4.796 4.340 -0.003 0.000 0.283 121 L C -0.885 175.850 176.870 -0.226 0.000 1.013 121 L CA 0.026 54.776 54.840 -0.151 0.000 0.816 121 L CB 1.394 43.430 42.059 -0.038 0.000 1.236 121 L HN 0.593 nan 8.230 nan 0.000 0.419 122 M N 2.621 122.031 119.600 -0.317 0.000 2.658 122 M HA 0.587 5.065 4.480 -0.003 0.000 0.295 122 M C -0.521 175.615 176.300 -0.273 0.000 1.248 122 M CA -0.492 54.621 55.300 -0.311 0.000 0.843 122 M CB 2.497 34.885 32.600 -0.354 0.000 1.749 122 M HN 0.469 nan 8.290 nan 0.000 0.464 123 S N 0.224 115.681 115.700 -0.405 0.000 2.568 123 S HA 0.814 5.283 4.470 -0.003 0.000 0.293 123 S C -1.290 173.157 174.600 -0.256 0.000 1.089 123 S CA -0.723 57.101 58.200 -0.627 0.000 0.945 123 S CB 2.119 64.323 63.200 -1.659 0.000 1.077 123 S HN 0.644 nan 8.310 nan 0.000 0.485 124 S N 0.093 115.742 115.700 -0.086 0.000 2.535 124 S HA 0.433 4.901 4.470 -0.003 0.000 0.272 124 S C -1.251 173.412 174.600 0.105 0.000 1.149 124 S CA -0.533 57.811 58.200 0.239 0.000 0.888 124 S CB 0.749 64.166 63.200 0.361 0.000 1.110 124 S HN 0.782 nan 8.310 nan 0.000 0.463 125 H N 2.845 122.022 119.070 0.178 0.000 2.755 125 H HA 0.395 4.950 4.556 -0.003 0.000 0.273 125 H C 0.027 175.294 175.328 -0.102 0.000 1.055 125 H CA -0.023 55.831 56.048 -0.323 0.000 1.191 125 H CB 0.130 29.084 29.762 -1.347 0.000 1.536 125 H HN 0.374 nan 8.280 nan 0.000 0.529 126 L N 3.928 125.413 121.223 0.437 0.000 2.453 126 L HA 0.121 4.459 4.340 -0.003 0.000 0.272 126 L C -1.847 175.429 176.870 0.677 0.000 1.182 126 L CA -1.534 53.704 54.840 0.664 0.000 0.858 126 L CB 0.319 42.827 42.059 0.748 0.000 1.120 126 L HN -0.045 nan 8.230 nan 0.000 0.474 127 P HA 0.057 nan 4.420 nan 0.000 0.279 127 P C 0.975 178.407 177.300 0.220 0.000 1.239 127 P CA -0.338 62.914 63.100 0.253 0.000 0.789 127 P CB 1.407 33.224 31.700 0.194 0.000 0.933 128 I N 1.823 122.187 120.570 -0.342 0.000 2.290 128 I HA -0.334 3.835 4.170 -0.003 0.000 0.253 128 I C 2.155 178.242 176.117 -0.050 0.000 1.112 128 I CA 1.718 62.654 61.300 -0.606 0.000 1.377 128 I CB -0.112 37.166 38.000 -1.203 0.000 1.060 128 I HN 0.419 nan 8.210 nan 0.000 0.428 129 Q N 0.310 120.103 119.800 -0.013 0.000 2.472 129 Q HA -0.102 4.236 4.340 -0.003 0.000 0.208 129 Q C 1.672 177.786 176.000 0.191 0.000 0.958 129 Q CA 1.477 57.317 55.803 0.062 0.000 0.932 129 Q CB -0.075 28.673 28.738 0.017 0.000 1.007 129 Q HN 0.641 nan 8.270 nan 0.000 0.508 130 I N -0.738 120.008 120.570 0.294 0.000 4.312 130 I HA 0.156 4.325 4.170 -0.003 0.000 0.324 130 I C 0.458 176.817 176.117 0.403 0.000 1.298 130 I CA -0.486 61.038 61.300 0.374 0.000 1.231 130 I CB 0.327 38.614 38.000 0.478 0.000 1.152 130 I HN -0.039 nan 8.210 nan 0.000 0.421 131 F N 3.023 123.157 119.950 0.307 0.000 2.589 131 F HA -0.017 4.508 4.527 -0.003 0.000 0.352 131 F C 1.087 176.994 175.800 0.178 0.000 1.168 131 F CA 0.094 58.265 58.000 0.285 0.000 1.353 131 F CB 0.375 39.612 39.000 0.395 0.000 1.116 131 F HN -0.117 nan 8.300 nan 0.000 0.608 132 T N 6.920 120.882 114.554 -0.986 0.000 2.500 132 T HA -0.129 4.219 4.350 -0.003 0.000 0.241 132 T C 1.328 175.802 174.700 -0.377 0.000 1.075 132 T CA 0.543 62.225 62.100 -0.696 0.000 1.323 132 T CB -0.377 67.952 68.868 -0.898 0.000 1.061 132 T HN 0.603 nan 8.240 nan 0.000 0.498 133 K N 2.584 122.947 120.400 -0.061 0.000 2.152 133 K HA -0.118 4.200 4.320 -0.003 0.000 0.206 133 K C 2.417 179.082 176.600 0.108 0.000 1.048 133 K CA 1.289 57.679 56.287 0.171 0.000 0.933 133 K CB -0.137 32.494 32.500 0.218 0.000 0.721 133 K HN 0.651 nan 8.250 nan 0.000 0.447 134 A N 0.593 123.414 122.820 0.002 0.000 2.248 134 A HA -0.119 4.199 4.320 -0.003 0.000 0.210 134 A C 1.724 179.312 177.584 0.007 0.000 1.174 134 A CA 0.598 52.645 52.037 0.018 0.000 0.750 134 A CB -0.665 18.331 19.000 -0.007 0.000 0.780 134 A HN 0.399 nan 8.150 nan 0.000 0.478 135 F N 0.084 119.902 119.950 -0.221 0.000 2.128 135 F HA -0.087 4.439 4.527 -0.002 0.000 0.295 135 F C 1.648 177.370 175.800 -0.129 0.000 1.100 135 F CA 1.274 59.155 58.000 -0.198 0.000 1.260 135 F CB -0.625 38.201 39.000 -0.289 0.000 1.009 135 F HN 0.236 nan 8.300 nan 0.000 0.476 136 F N 0.806 120.616 119.950 -0.235 0.000 2.225 136 F HA -0.217 4.308 4.527 -0.003 0.000 0.302 136 F C 2.361 177.993 175.800 -0.279 0.000 1.068 136 F CA 1.184 58.989 58.000 -0.326 0.000 1.327 136 F CB -0.987 37.969 39.000 -0.073 0.000 1.043 136 F HN 0.167 nan 8.300 nan 0.000 0.506 137 S N -1.585 114.083 115.700 -0.054 0.000 2.575 137 S HA 0.235 4.703 4.470 -0.003 0.000 0.237 137 S C 0.454 175.019 174.600 -0.058 0.000 0.975 137 S CA -0.145 58.036 58.200 -0.032 0.000 0.960 137 S CB -0.474 62.738 63.200 0.019 0.000 0.822 137 S HN 0.217 nan 8.310 nan 0.000 0.472 138 S N 1.106 116.723 115.700 -0.138 0.000 2.786 138 S HA 0.575 5.044 4.470 -0.003 0.000 0.307 138 S C 0.139 174.725 174.600 -0.024 0.000 1.121 138 S CA -0.877 57.298 58.200 -0.040 0.000 0.975 138 S CB 1.400 64.635 63.200 0.057 0.000 1.220 138 S HN 0.187 nan 8.310 nan 0.000 0.550 139 K N -0.023 120.423 120.400 0.077 0.000 2.374 139 K HA 0.414 4.733 4.320 -0.003 0.000 0.202 139 K C 0.570 177.291 176.600 0.202 0.000 1.040 139 K CA 0.031 56.382 56.287 0.107 0.000 1.085 139 K CB 0.531 33.077 32.500 0.077 0.000 0.873 139 K HN 0.713 nan 8.250 nan 0.000 0.539 140 A N 2.033 125.041 122.820 0.314 0.000 2.547 140 A HA -0.001 4.317 4.320 -0.003 0.000 0.233 140 A C -0.185 177.727 177.584 0.548 0.000 1.067 140 A CA 0.527 52.835 52.037 0.452 0.000 0.763 140 A CB 0.172 19.605 19.000 0.721 0.000 1.007 140 A HN 0.156 nan 8.150 nan 0.000 0.506 141 K N 0.377 121.030 120.400 0.421 0.000 2.130 141 K HA 0.590 4.908 4.320 -0.003 0.000 0.268 141 K C -1.297 175.607 176.600 0.506 0.000 0.983 141 K CA -0.518 56.028 56.287 0.431 0.000 0.893 141 K CB 1.892 34.483 32.500 0.152 0.000 1.066 141 K HN 0.372 nan 8.250 nan 0.000 0.450 142 V N 4.200 124.425 119.914 0.519 0.000 2.577 142 V HA 0.341 4.459 4.120 -0.003 0.000 0.303 142 V C -0.931 175.168 176.094 0.009 0.000 1.042 142 V CA -0.879 61.555 62.300 0.222 0.000 0.872 142 V CB 1.611 33.467 31.823 0.054 0.000 0.998 142 V HN 0.565 nan 8.190 nan 0.000 0.423 143 I N 5.494 126.004 120.570 -0.100 0.000 2.330 143 I HA 0.388 4.556 4.170 -0.003 0.000 0.289 143 I C -0.696 175.239 176.117 -0.303 0.000 1.001 143 I CA -0.336 60.790 61.300 -0.289 0.000 1.193 143 I CB 1.144 39.038 38.000 -0.176 0.000 1.345 143 I HN 0.579 nan 8.210 nan 0.000 0.461 144 Y N 7.364 127.374 120.300 -0.484 0.000 2.330 144 Y HA 0.679 5.228 4.550 -0.003 0.000 0.336 144 Y C -0.433 175.367 175.900 -0.167 0.000 1.036 144 Y CA -0.805 57.129 58.100 -0.277 0.000 1.125 144 Y CB 1.424 39.852 38.460 -0.052 0.000 1.194 144 Y HN 0.557 nan 8.280 nan 0.000 0.469 145 M N 5.587 124.820 119.600 -0.613 0.000 2.321 145 M HA 0.654 5.133 4.480 -0.003 0.000 0.315 145 M C -0.918 175.226 176.300 -0.259 0.000 1.052 145 M CA -0.492 54.590 55.300 -0.362 0.000 0.936 145 M CB 1.372 33.824 32.600 -0.247 0.000 1.639 145 M HN 0.867 nan 8.290 nan 0.000 0.433 146 G N 3.638 112.462 108.800 0.040 0.000 2.453 146 G HA2 0.726 4.684 3.960 -0.003 0.000 0.323 146 G HA3 0.726 4.684 3.960 -0.003 0.000 0.323 146 G C -1.810 173.279 174.900 0.315 0.000 1.198 146 G CA -0.713 44.597 45.100 0.350 0.000 0.959 146 G HN 0.804 nan 8.290 nan 0.000 0.482 147 R N 0.319 120.873 120.500 0.091 0.000 2.867 147 R HA 0.312 4.651 4.340 -0.003 0.000 0.268 147 R C -0.574 175.223 176.300 -0.839 0.000 1.014 147 R CA -0.912 55.112 56.100 -0.128 0.000 0.946 147 R CB 1.428 31.642 30.300 -0.144 0.000 1.208 147 R HN 0.539 nan 8.270 nan 0.000 0.477 148 N N 3.202 121.443 118.700 -0.765 0.000 2.414 148 N HA -0.022 4.716 4.740 -0.003 0.000 0.268 148 N C -1.668 173.176 175.510 -1.111 0.000 1.286 148 N CA -1.055 51.300 53.050 -1.160 0.000 0.896 148 N CB 1.096 39.293 38.487 -0.483 0.000 1.093 148 N HN 0.403 nan 8.380 nan 0.000 0.480 149 P HA -0.177 nan 4.420 nan 0.000 0.218 149 P C 0.789 177.527 177.300 -0.937 0.000 1.146 149 P CA 1.375 63.639 63.100 -1.393 0.000 0.813 149 P CB 0.351 30.945 31.700 -1.845 0.000 0.778 150 R N -0.135 119.735 120.500 -1.050 0.000 2.066 150 R HA -0.088 4.250 4.340 -0.003 0.000 0.232 150 R C 2.096 178.054 176.300 -0.569 0.000 1.131 150 R CA 1.488 56.923 56.100 -1.109 0.000 0.955 150 R CB -0.749 28.369 30.300 -1.970 0.000 0.851 150 R HN 0.165 nan 8.270 nan 0.000 0.432 151 D N 0.110 120.208 120.400 -0.503 0.000 2.264 151 D HA -0.083 4.556 4.640 -0.003 0.000 0.208 151 D C 1.826 177.941 176.300 -0.308 0.000 0.966 151 D CA 0.820 54.659 54.000 -0.268 0.000 0.864 151 D CB 0.104 40.767 40.800 -0.229 0.000 0.933 151 D HN 0.027 nan 8.370 nan 0.000 0.499 152 V N 0.421 120.092 119.914 -0.404 0.000 2.453 152 V HA -0.162 3.957 4.120 -0.003 0.000 0.247 152 V C 2.611 178.536 176.094 -0.282 0.000 1.048 152 V CA 0.772 62.895 62.300 -0.295 0.000 1.049 152 V CB -0.210 31.473 31.823 -0.233 0.000 0.672 152 V HN 0.050 nan 8.190 nan 0.000 0.457 153 V N -0.059 119.555 119.914 -0.500 0.000 2.343 153 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 153 V C 2.395 178.351 176.094 -0.230 0.000 1.051 153 V CA 1.935 63.938 62.300 -0.496 0.000 1.036 153 V CB -0.491 30.953 31.823 -0.633 0.000 0.654 153 V HN 0.410 nan 8.190 nan 0.000 0.451 154 V N -0.452 119.288 119.914 -0.290 0.000 2.244 154 V HA -0.255 3.863 4.120 -0.003 0.000 0.244 154 V C 2.647 178.602 176.094 -0.232 0.000 1.042 154 V CA 2.316 64.371 62.300 -0.408 0.000 1.006 154 V CB -0.948 30.737 31.823 -0.229 0.000 0.641 154 V HN 0.599 nan 8.190 nan 0.000 0.446 155 S N 0.039 115.654 115.700 -0.141 0.000 2.372 155 S HA -0.263 4.206 4.470 -0.003 0.000 0.227 155 S C 1.974 176.526 174.600 -0.080 0.000 1.044 155 S CA 2.375 60.516 58.200 -0.098 0.000 1.050 155 S CB -0.472 62.628 63.200 -0.168 0.000 0.901 155 S HN 0.421 nan 8.310 nan 0.000 0.447 156 L N 0.380 121.563 121.223 -0.068 0.000 2.141 156 L HA 0.046 4.385 4.340 -0.003 0.000 0.209 156 L C 1.994 178.774 176.870 -0.150 0.000 1.094 156 L CA 1.980 56.836 54.840 0.027 0.000 0.763 156 L CB -0.992 41.197 42.059 0.216 0.000 0.908 156 L HN 0.572 nan 8.230 nan 0.000 0.437 157 Y N -0.834 119.143 120.300 -0.538 0.000 2.114 157 Y HA -0.290 4.258 4.550 -0.004 0.000 0.284 157 Y C 2.681 178.241 175.900 -0.567 0.000 1.143 157 Y CA 2.142 59.665 58.100 -0.962 0.000 1.135 157 Y CB -0.225 37.640 38.460 -0.991 0.000 0.980 157 Y HN 0.313 nan 8.280 nan 0.000 0.499 158 H N -1.480 117.439 119.070 -0.251 0.000 2.326 158 H HA -0.196 4.358 4.556 -0.004 0.000 0.301 158 H C 2.040 177.233 175.328 -0.224 0.000 1.081 158 H CA 1.847 57.753 56.048 -0.237 0.000 1.334 158 H CB -1.175 28.537 29.762 -0.084 0.000 1.385 158 H HN 0.532 nan 8.280 nan 0.000 0.504 159 Y N 2.022 122.219 120.300 -0.171 0.000 2.256 159 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 159 Y C 2.472 178.237 175.900 -0.226 0.000 1.155 159 Y CA 1.311 59.277 58.100 -0.223 0.000 1.203 159 Y CB -0.225 38.060 38.460 -0.293 0.000 0.980 159 Y HN 0.012 nan 8.280 nan 0.000 0.530 160 S N 0.175 115.663 115.700 -0.353 0.000 2.382 160 S HA -0.180 4.289 4.470 -0.003 0.000 0.228 160 S C 1.788 176.144 174.600 -0.407 0.000 1.027 160 S CA 1.535 59.486 58.200 -0.415 0.000 0.991 160 S CB -0.226 62.767 63.200 -0.345 0.000 0.823 160 S HN 0.488 nan 8.310 nan 0.000 0.469 161 K N 1.078 121.242 120.400 -0.394 0.000 2.211 161 K HA 0.011 4.329 4.320 -0.003 0.000 0.203 161 K C 1.892 178.337 176.600 -0.260 0.000 1.050 161 K CA 1.219 57.319 56.287 -0.312 0.000 0.945 161 K CB -0.241 32.085 32.500 -0.291 0.000 0.732 161 K HN 0.600 nan 8.250 nan 0.000 0.451 162 I N -3.601 116.793 120.570 -0.292 0.000 4.070 162 I HA 0.248 4.417 4.170 -0.003 0.000 0.328 162 I C 0.376 176.288 176.117 -0.341 0.000 1.298 162 I CA -0.447 60.697 61.300 -0.259 0.000 1.173 162 I CB 0.479 38.373 38.000 -0.177 0.000 1.051 162 I HN -0.231 nan 8.210 nan 0.000 0.409 163 A N 1.862 124.364 122.820 -0.529 0.000 2.347 163 A HA 0.560 4.879 4.320 -0.003 0.000 0.287 163 A C 1.459 178.834 177.584 -0.348 0.000 1.199 163 A CA 0.217 51.910 52.037 -0.573 0.000 0.851 163 A CB 0.390 18.740 19.000 -1.084 0.000 1.118 163 A HN 0.473 nan 8.150 nan 0.000 0.525 164 G N 1.611 110.262 108.800 -0.248 0.000 2.450 164 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.220 164 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.220 164 G C 1.349 176.151 174.900 -0.162 0.000 1.130 164 G CA 1.070 46.060 45.100 -0.183 0.000 0.760 164 G HN 0.857 nan 8.290 nan 0.000 0.557 165 Q N 0.010 119.718 119.800 -0.154 0.000 2.435 165 Q HA 0.144 4.482 4.340 -0.003 0.000 0.207 165 Q C 0.780 176.681 176.000 -0.166 0.000 0.956 165 Q CA 0.226 55.962 55.803 -0.111 0.000 0.917 165 Q CB -0.219 28.501 28.738 -0.031 0.000 0.997 165 Q HN 0.388 nan 8.270 nan 0.000 0.497 166 L N 1.951 123.048 121.223 -0.210 0.000 2.322 166 L HA 0.411 4.750 4.340 -0.003 0.000 0.279 166 L C 0.242 176.974 176.870 -0.230 0.000 1.036 166 L CA -0.760 53.941 54.840 -0.232 0.000 0.807 166 L CB 1.644 43.587 42.059 -0.192 0.000 1.226 166 L HN -0.017 nan 8.230 nan 0.000 0.433 167 K N 1.407 121.666 120.400 -0.235 0.000 2.219 167 K HA 0.050 4.368 4.320 -0.003 0.000 0.258 167 K C -0.413 176.127 176.600 -0.100 0.000 1.008 167 K CA -0.502 55.696 56.287 -0.149 0.000 0.928 167 K CB 0.881 33.315 32.500 -0.111 0.000 0.983 167 K HN 0.549 nan 8.250 nan 0.000 0.484 168 D N 2.699 123.043 120.400 -0.094 0.000 2.455 168 D HA 0.018 4.656 4.640 -0.003 0.000 0.241 168 D C -1.644 174.619 176.300 -0.062 0.000 1.138 168 D CA -1.260 52.669 54.000 -0.119 0.000 0.877 168 D CB 1.093 41.835 40.800 -0.096 0.000 1.187 168 D HN 0.287 nan 8.370 nan 0.000 0.451 169 P HA 0.043 nan 4.420 nan 0.000 0.218 169 P C 0.552 177.963 177.300 0.185 0.000 1.148 169 P CA 1.201 64.276 63.100 -0.043 0.000 0.822 169 P CB -0.067 31.274 31.700 -0.598 0.000 0.784 170 G N -1.272 107.583 108.800 0.091 0.000 2.527 170 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.227 170 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.227 170 G C -0.176 174.852 174.900 0.213 0.000 1.291 170 G CA -0.159 45.023 45.100 0.136 0.000 0.904 170 G HN 0.457 nan 8.290 nan 0.000 0.577 171 T N -0.297 114.365 114.554 0.180 0.000 2.899 171 T HA 0.561 4.909 4.350 -0.003 0.000 0.295 171 T C -1.044 173.749 174.700 0.155 0.000 1.033 171 T CA -0.388 61.802 62.100 0.150 0.000 1.084 171 T CB 1.672 70.579 68.868 0.065 0.000 0.979 171 T HN 0.354 nan 8.240 nan 0.000 0.532 172 P HA -0.125 nan 4.420 nan 0.000 0.216 172 P C 1.048 178.275 177.300 -0.121 0.000 1.154 172 P CA 1.228 64.138 63.100 -0.315 0.000 0.865 172 P CB 0.015 31.370 31.700 -0.575 0.000 0.789 173 D N -1.680 118.660 120.400 -0.099 0.000 2.144 173 D HA -0.192 4.446 4.640 -0.003 0.000 0.200 173 D C 2.066 178.373 176.300 0.012 0.000 0.978 173 D CA 0.868 54.828 54.000 -0.067 0.000 0.833 173 D CB -0.208 40.555 40.800 -0.061 0.000 0.961 173 D HN -0.070 nan 8.370 nan 0.000 0.470 174 Q N -0.580 119.261 119.800 0.069 0.000 2.137 174 Q HA -0.061 4.278 4.340 -0.003 0.000 0.198 174 Q C 1.716 177.797 176.000 0.135 0.000 0.960 174 Q CA 1.062 56.920 55.803 0.092 0.000 0.847 174 Q CB -0.686 28.115 28.738 0.104 0.000 0.915 174 Q HN 0.467 nan 8.270 nan 0.000 0.448 175 F N -0.165 119.832 119.950 0.078 0.000 2.216 175 F HA -0.167 4.359 4.527 -0.001 0.000 0.300 175 F C 1.608 177.477 175.800 0.115 0.000 1.085 175 F CA 1.005 59.082 58.000 0.128 0.000 1.326 175 F CB -0.067 39.067 39.000 0.223 0.000 1.027 175 F HN 0.279 nan 8.300 nan 0.000 0.497 176 L N 0.838 122.048 121.223 -0.021 0.000 2.141 176 L HA -0.076 4.262 4.340 -0.003 0.000 0.209 176 L C 2.268 179.149 176.870 0.019 0.000 1.094 176 L CA 1.590 56.390 54.840 -0.066 0.000 0.763 176 L CB -0.680 41.322 42.059 -0.096 0.000 0.908 176 L HN 0.024 nan 8.230 nan 0.000 0.437 177 R N -0.663 119.842 120.500 0.008 0.000 2.090 177 R HA -0.079 4.259 4.340 -0.003 0.000 0.228 177 R C 1.820 178.121 176.300 0.001 0.000 1.110 177 R CA 1.226 57.342 56.100 0.027 0.000 0.973 177 R CB -0.373 29.941 30.300 0.023 0.000 0.869 177 R HN 0.364 nan 8.270 nan 0.000 0.440 178 D N 0.387 120.758 120.400 -0.050 0.000 2.097 178 D HA -0.171 4.468 4.640 -0.003 0.000 0.197 178 D C 1.544 177.782 176.300 -0.103 0.000 0.984 178 D CA 1.043 54.994 54.000 -0.081 0.000 0.826 178 D CB -0.237 40.505 40.800 -0.097 0.000 0.973 178 D HN 0.059 nan 8.370 nan 0.000 0.460 179 F N 1.418 121.161 119.950 -0.345 0.000 2.075 179 F HA -0.133 4.393 4.527 -0.003 0.000 0.297 179 F C 2.209 177.991 175.800 -0.029 0.000 1.113 179 F CA 1.199 59.050 58.000 -0.249 0.000 1.218 179 F CB -0.341 38.458 39.000 -0.335 0.000 0.984 179 F HN -0.127 nan 8.300 nan 0.000 0.472 180 L N 0.320 121.654 121.223 0.185 0.000 2.187 180 L HA -0.205 4.133 4.340 -0.003 0.000 0.213 180 L C 2.398 179.302 176.870 0.057 0.000 1.100 180 L CA 1.659 56.611 54.840 0.186 0.000 0.765 180 L CB -1.076 41.103 42.059 0.199 0.000 0.904 180 L HN 0.249 nan 8.230 nan 0.000 0.437 181 K N -0.077 120.319 120.400 -0.006 0.000 2.410 181 K HA 0.338 4.656 4.320 -0.003 0.000 0.200 181 K C 1.340 177.903 176.600 -0.061 0.000 1.023 181 K CA 0.512 56.781 56.287 -0.030 0.000 1.149 181 K CB -0.458 32.025 32.500 -0.027 0.000 0.859 181 K HN 0.436 nan 8.250 nan 0.000 0.514 182 G N 1.144 109.880 108.800 -0.107 0.000 2.203 182 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.263 182 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.263 182 G C 0.195 175.016 174.900 -0.131 0.000 1.012 182 G CA 0.353 45.379 45.100 -0.123 0.000 0.749 182 G HN 0.489 nan 8.290 nan 0.000 0.512 183 E N -0.064 120.058 120.200 -0.131 0.000 2.422 183 E HA 0.383 4.731 4.350 -0.003 0.000 0.267 183 E C 0.880 177.357 176.600 -0.205 0.000 1.466 183 E CA 0.588 56.898 56.400 -0.150 0.000 1.767 183 E CB -0.084 29.565 29.700 -0.086 0.000 1.471 183 E HN 1.032 nan 8.360 nan 0.000 0.446 184 V N -2.518 117.249 119.914 -0.246 0.000 3.182 184 V HA 0.386 4.504 4.120 -0.003 0.000 0.308 184 V C -0.107 175.754 176.094 -0.389 0.000 1.240 184 V CA -1.652 60.504 62.300 -0.240 0.000 1.063 184 V CB 1.621 33.461 31.823 0.027 0.000 1.076 184 V HN 0.208 nan 8.190 nan 0.000 0.446 185 Q N 0.577 120.186 119.800 -0.318 0.000 2.283 185 Q HA 0.208 4.546 4.340 -0.003 0.000 0.301 185 Q C -0.473 175.325 176.000 -0.337 0.000 1.063 185 Q CA 0.488 56.054 55.803 -0.395 0.000 0.952 185 Q CB -0.208 28.493 28.738 -0.060 0.000 1.166 185 Q HN 1.079 nan 8.270 nan 0.000 0.381 186 F N 1.230 120.840 119.950 -0.566 0.000 2.840 186 F HA -0.252 4.273 4.527 -0.003 0.000 0.310 186 F C 1.062 176.788 175.800 -0.123 0.000 0.688 186 F CA 1.455 59.180 58.000 -0.458 0.000 1.286 186 F CB -1.947 36.819 39.000 -0.390 0.000 1.612 186 F HN 1.318 nan 8.300 nan 0.000 0.335 187 G N 0.016 108.783 108.800 -0.055 0.000 2.598 187 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.244 187 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.244 187 G C 0.046 175.018 174.900 0.120 0.000 1.302 187 G CA -0.071 45.040 45.100 0.019 0.000 0.903 187 G HN 1.341 nan 8.290 nan 0.000 0.575 188 S N -0.479 115.247 115.700 0.043 0.000 2.537 188 S HA 0.215 4.683 4.470 -0.003 0.000 0.286 188 S C 1.065 175.569 174.600 -0.161 0.000 1.299 188 S CA 1.015 59.187 58.200 -0.046 0.000 1.067 188 S CB 0.292 63.516 63.200 0.040 0.000 0.864 188 S HN 1.209 nan 8.310 nan 0.000 0.494 189 W N 6.138 126.945 121.300 -0.822 0.000 2.355 189 W HA -0.086 4.573 4.660 -0.002 0.000 0.309 189 W C 1.187 177.357 176.519 -0.581 0.000 1.206 189 W CA 1.268 57.871 57.345 -1.236 0.000 1.284 189 W CB -0.570 28.064 29.460 -1.377 0.000 1.145 189 W HN 0.877 nan 8.180 nan 0.000 0.502 190 F N 1.307 121.198 119.950 -0.098 0.000 2.043 190 F HA -0.298 4.227 4.527 -0.003 0.000 0.297 190 F C 2.354 177.993 175.800 -0.268 0.000 1.121 190 F CA 1.993 59.883 58.000 -0.183 0.000 1.199 190 F CB -1.167 37.795 39.000 -0.064 0.000 0.968 190 F HN -0.192 nan 8.300 nan 0.000 0.478 191 D N -1.294 119.132 120.400 0.042 0.000 2.117 191 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 191 D C 2.168 178.436 176.300 -0.053 0.000 0.987 191 D CA 1.283 55.273 54.000 -0.016 0.000 0.829 191 D CB -0.714 40.094 40.800 0.013 0.000 0.961 191 D HN 0.307 nan 8.370 nan 0.000 0.460 192 H N 0.668 119.669 119.070 -0.116 0.000 2.267 192 H HA -0.094 4.461 4.556 -0.002 0.000 0.297 192 H C 2.310 177.627 175.328 -0.019 0.000 1.080 192 H CA 1.273 57.330 56.048 0.014 0.000 1.278 192 H CB -0.472 29.336 29.762 0.076 0.000 1.365 192 H HN 0.192 nan 8.280 nan 0.000 0.489 193 I N 0.464 120.956 120.570 -0.131 0.000 2.353 193 I HA -0.194 3.975 4.170 -0.003 0.000 0.248 193 I C 2.371 178.353 176.117 -0.226 0.000 1.119 193 I CA 0.976 62.164 61.300 -0.187 0.000 1.417 193 I CB -0.168 37.529 38.000 -0.504 0.000 1.078 193 I HN 0.149 nan 8.210 nan 0.000 0.421 194 K N 0.578 120.847 120.400 -0.219 0.000 2.063 194 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 194 K C 2.016 178.507 176.600 -0.182 0.000 1.048 194 K CA 1.502 57.696 56.287 -0.155 0.000 0.928 194 K CB -0.526 31.908 32.500 -0.111 0.000 0.713 194 K HN 0.543 nan 8.250 nan 0.000 0.442 195 G N 0.341 109.015 108.800 -0.211 0.000 2.433 195 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.216 195 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.216 195 G C 1.096 175.755 174.900 -0.403 0.000 1.186 195 G CA 0.687 45.608 45.100 -0.299 0.000 0.779 195 G HN 0.372 nan 8.290 nan 0.000 0.543 196 W N 0.576 121.664 121.300 -0.352 0.000 2.392 196 W HA 0.164 4.822 4.660 -0.003 0.000 0.279 196 W C 2.401 178.663 176.519 -0.427 0.000 1.225 196 W CA 0.081 57.168 57.345 -0.430 0.000 1.233 196 W CB -0.089 28.874 29.460 -0.828 0.000 1.122 196 W HN 0.075 nan 8.180 nan 0.000 0.561 197 L N 0.049 121.151 121.223 -0.201 0.000 2.465 197 L HA -0.081 4.258 4.340 -0.003 0.000 0.224 197 L C 2.094 178.819 176.870 -0.242 0.000 1.145 197 L CA 0.740 55.461 54.840 -0.199 0.000 0.834 197 L CB -0.505 41.430 42.059 -0.207 0.000 0.944 197 L HN -0.048 nan 8.230 nan 0.000 0.451 198 R N -0.503 119.837 120.500 -0.266 0.000 2.293 198 R HA -0.080 4.258 4.340 -0.003 0.000 0.219 198 R C 1.727 177.857 176.300 -0.283 0.000 1.091 198 R CA 0.791 56.744 56.100 -0.245 0.000 1.004 198 R CB 0.002 30.154 30.300 -0.246 0.000 0.865 198 R HN 0.314 nan 8.270 nan 0.000 0.469 199 M N 0.178 119.493 119.600 -0.475 0.000 2.509 199 M HA 0.036 4.515 4.480 -0.003 0.000 0.250 199 M C 0.498 176.464 176.300 -0.557 0.000 1.132 199 M CA 0.328 55.270 55.300 -0.598 0.000 1.080 199 M CB -0.256 31.740 32.600 -1.007 0.000 1.408 199 M HN -0.148 nan 8.290 nan 0.000 0.484 200 K N 1.404 121.567 120.400 -0.394 0.000 2.405 200 K HA 0.142 4.460 4.320 -0.003 0.000 0.276 200 K C 0.949 177.582 176.600 0.054 0.000 1.099 200 K CA 1.061 57.374 56.287 0.043 0.000 1.120 200 K CB -0.021 32.519 32.500 0.067 0.000 0.877 200 K HN 0.494 nan 8.250 nan 0.000 0.472 201 G N 3.675 112.569 108.800 0.156 0.000 3.006 201 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.195 201 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.195 201 G C -0.673 174.317 174.900 0.149 0.000 1.034 201 G CA -0.632 44.537 45.100 0.116 0.000 0.807 201 G HN 0.531 nan 8.290 nan 0.000 0.469 202 K N 1.500 122.006 120.400 0.178 0.000 2.326 202 K HA 0.348 4.666 4.320 -0.003 0.000 0.275 202 K C 0.529 177.313 176.600 0.307 0.000 1.018 202 K CA 0.408 56.822 56.287 0.212 0.000 0.962 202 K CB 1.081 33.720 32.500 0.231 0.000 0.953 202 K HN 0.367 nan 8.250 nan 0.000 0.475 203 D N 0.370 120.926 120.400 0.259 0.000 2.348 203 D HA -0.155 4.483 4.640 -0.003 0.000 0.216 203 D C 0.640 177.188 176.300 0.413 0.000 0.970 203 D CA 0.559 54.735 54.000 0.293 0.000 0.889 203 D CB -0.141 40.771 40.800 0.187 0.000 0.912 203 D HN 0.509 nan 8.370 nan 0.000 0.524 204 N N 0.147 119.108 118.700 0.434 0.000 2.451 204 N HA 0.082 4.821 4.740 -0.003 0.000 0.264 204 N C -1.028 174.969 175.510 0.812 0.000 1.167 204 N CA -0.588 52.767 53.050 0.508 0.000 0.898 204 N CB -0.328 38.374 38.487 0.358 0.000 1.176 204 N HN 0.191 nan 8.380 nan 0.000 0.507 205 F N 0.558 120.875 119.950 0.612 0.000 2.574 205 F HA 0.571 5.096 4.527 -0.003 0.000 0.313 205 F C -1.940 173.849 175.800 -0.017 0.000 1.130 205 F CA -1.255 56.965 58.000 0.366 0.000 0.936 205 F CB 1.592 40.794 39.000 0.337 0.000 1.219 205 F HN -0.055 nan 8.300 nan 0.000 0.445 206 L N 7.414 128.003 121.223 -1.056 0.000 2.409 206 L HA 0.598 4.936 4.340 -0.003 0.000 0.272 206 L C -2.179 174.221 176.870 -0.784 0.000 0.980 206 L CA -0.611 53.614 54.840 -1.026 0.000 0.826 206 L CB 1.510 42.562 42.059 -1.678 0.000 1.268 206 L HN 0.541 nan 8.230 nan 0.000 0.407 207 F N 6.669 126.339 119.950 -0.466 0.000 2.426 207 F HA 0.754 5.279 4.527 -0.003 0.000 0.348 207 F C -0.987 174.775 175.800 -0.065 0.000 1.124 207 F CA -0.635 57.267 58.000 -0.162 0.000 1.008 207 F CB 1.009 40.095 39.000 0.144 0.000 1.139 207 F HN 0.513 nan 8.300 nan 0.000 0.452 208 I N 4.607 124.705 120.570 -0.787 0.000 2.994 208 I HA 0.524 4.693 4.170 -0.003 0.000 0.306 208 I C -1.070 174.668 176.117 -0.633 0.000 1.195 208 I CA -0.458 60.468 61.300 -0.623 0.000 1.001 208 I CB 2.602 40.381 38.000 -0.368 0.000 1.244 208 I HN 0.729 nan 8.210 nan 0.000 0.437 209 T N 1.489 115.833 114.554 -0.350 0.000 2.912 209 T HA 0.272 4.621 4.350 -0.003 0.000 0.288 209 T C 0.620 175.325 174.700 0.009 0.000 1.030 209 T CA -0.385 61.681 62.100 -0.055 0.000 1.020 209 T CB 1.225 70.227 68.868 0.225 0.000 1.056 209 T HN 0.643 nan 8.240 nan 0.000 0.480 210 Y N 1.572 121.884 120.300 0.020 0.000 2.241 210 Y HA -0.162 4.386 4.550 -0.002 0.000 0.286 210 Y C 2.082 178.031 175.900 0.080 0.000 1.166 210 Y CA 1.993 60.109 58.100 0.028 0.000 1.203 210 Y CB -0.182 38.356 38.460 0.131 0.000 0.977 210 Y HN 0.796 nan 8.280 nan 0.000 0.529 211 E N 0.210 120.570 120.200 0.266 0.000 2.152 211 E HA -0.144 4.204 4.350 -0.003 0.000 0.192 211 E C 1.987 178.615 176.600 0.048 0.000 0.983 211 E CA 1.509 58.033 56.400 0.208 0.000 0.818 211 E CB -0.113 29.785 29.700 0.330 0.000 0.758 211 E HN 0.628 nan 8.360 nan 0.000 0.467 212 E N -0.250 119.941 120.200 -0.016 0.000 2.107 212 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 212 E C 1.664 178.177 176.600 -0.145 0.000 0.982 212 E CA 0.490 56.850 56.400 -0.068 0.000 0.809 212 E CB 0.013 29.659 29.700 -0.089 0.000 0.756 212 E HN 0.102 nan 8.360 nan 0.000 0.459 213 L N 1.085 122.124 121.223 -0.307 0.000 2.093 213 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 213 L C 2.329 179.079 176.870 -0.199 0.000 1.085 213 L CA 1.494 56.044 54.840 -0.484 0.000 0.755 213 L CB -0.327 40.995 42.059 -1.230 0.000 0.904 213 L HN 0.082 nan 8.230 nan 0.000 0.435 214 Q N -0.850 118.892 119.800 -0.097 0.000 2.172 214 Q HA -0.205 4.133 4.340 -0.003 0.000 0.200 214 Q C 2.130 178.176 176.000 0.076 0.000 0.964 214 Q CA 1.159 57.032 55.803 0.117 0.000 0.855 214 Q CB -0.072 28.701 28.738 0.058 0.000 0.918 214 Q HN 0.602 nan 8.270 nan 0.000 0.444 215 Q N 0.236 120.055 119.800 0.031 0.000 2.331 215 Q HA -0.084 4.255 4.340 -0.003 0.000 0.203 215 Q C -0.468 175.547 176.000 0.024 0.000 0.944 215 Q CA 0.751 56.575 55.803 0.034 0.000 0.892 215 Q CB 0.582 29.339 28.738 0.031 0.000 0.983 215 Q HN 0.073 nan 8.270 nan 0.000 0.482 216 D N -0.470 119.935 120.400 0.008 0.000 2.668 216 D HA 0.013 4.651 4.640 -0.003 0.000 0.234 216 D C -0.073 176.219 176.300 -0.013 0.000 1.349 216 D CA -0.161 53.843 54.000 0.006 0.000 0.889 216 D CB 0.206 41.005 40.800 -0.002 0.000 1.520 216 D HN 0.095 nan 8.370 nan 0.000 0.521 217 L N 2.581 123.818 121.223 0.024 0.000 2.017 217 L HA -0.042 4.296 4.340 -0.003 0.000 0.208 217 L C 2.158 179.029 176.870 0.002 0.000 1.073 217 L CA 2.115 56.967 54.840 0.019 0.000 0.745 217 L CB -0.539 41.609 42.059 0.149 0.000 0.894 217 L HN 0.626 nan 8.230 nan 0.000 0.432 218 Q N -0.851 118.963 119.800 0.022 0.000 2.030 218 Q HA -0.187 4.152 4.340 -0.003 0.000 0.204 218 Q C 2.068 178.068 176.000 -0.000 0.000 0.986 218 Q CA 1.894 57.707 55.803 0.017 0.000 0.843 218 Q CB -0.562 28.189 28.738 0.022 0.000 0.904 218 Q HN 0.632 nan 8.270 nan 0.000 0.420 219 G N 0.007 108.804 108.800 -0.005 0.000 2.476 219 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.218 219 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.218 219 G C 1.528 176.411 174.900 -0.029 0.000 1.164 219 G CA 1.119 46.212 45.100 -0.012 0.000 0.768 219 G HN 0.405 nan 8.290 nan 0.000 0.560 220 S N 0.018 115.683 115.700 -0.058 0.000 2.359 220 S HA -0.135 4.334 4.470 -0.003 0.000 0.224 220 S C 2.529 177.083 174.600 -0.076 0.000 1.035 220 S CA 1.277 59.419 58.200 -0.097 0.000 1.018 220 S CB -0.401 62.693 63.200 -0.177 0.000 0.876 220 S HN 0.204 nan 8.310 nan 0.000 0.448 221 V N 2.292 122.172 119.914 -0.056 0.000 2.287 221 V HA -0.247 3.872 4.120 -0.003 0.000 0.248 221 V C 2.338 178.430 176.094 -0.003 0.000 1.053 221 V CA 1.952 64.236 62.300 -0.027 0.000 1.027 221 V CB -0.882 30.940 31.823 -0.000 0.000 0.646 221 V HN 0.535 nan 8.190 nan 0.000 0.447 222 E N -0.180 120.022 120.200 0.003 0.000 2.085 222 E HA -0.264 4.085 4.350 -0.003 0.000 0.194 222 E C 2.428 179.043 176.600 0.024 0.000 0.994 222 E CA 1.278 57.687 56.400 0.015 0.000 0.801 222 E CB -0.262 29.447 29.700 0.014 0.000 0.743 222 E HN 0.461 nan 8.360 nan 0.000 0.453 223 R N 0.728 121.236 120.500 0.013 0.000 2.083 223 R HA -0.124 4.214 4.340 -0.003 0.000 0.237 223 R C 2.338 178.674 176.300 0.060 0.000 1.137 223 R CA 1.309 57.423 56.100 0.024 0.000 0.951 223 R CB -0.188 30.105 30.300 -0.012 0.000 0.851 223 R HN 0.188 nan 8.270 nan 0.000 0.434 224 I N -0.211 120.380 120.570 0.035 0.000 2.493 224 I HA -0.292 3.876 4.170 -0.003 0.000 0.254 224 I C 2.210 178.404 176.117 0.128 0.000 1.160 224 I CA 0.552 61.904 61.300 0.086 0.000 1.445 224 I CB -0.172 37.838 38.000 0.017 0.000 1.086 224 I HN 0.325 nan 8.210 nan 0.000 0.433 225 C N 0.837 120.181 119.300 0.074 0.000 2.466 225 C HA -0.007 4.451 4.460 -0.003 0.000 0.278 225 C C 3.012 178.038 174.990 0.060 0.000 1.288 225 C CA 0.882 59.933 59.018 0.056 0.000 1.722 225 C CB -1.530 26.230 27.740 0.034 0.000 2.017 225 C HN 0.637 nan 8.230 nan 0.000 0.488 226 G N 0.104 108.951 108.800 0.078 0.000 2.459 226 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.217 226 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.217 226 G C 1.410 176.371 174.900 0.101 0.000 1.183 226 G CA 0.960 46.107 45.100 0.078 0.000 0.776 226 G HN 0.442 nan 8.290 nan 0.000 0.552 227 F N 1.243 121.202 119.950 0.015 0.000 2.120 227 F HA -0.029 4.497 4.527 -0.003 0.000 0.300 227 F C 2.275 178.092 175.800 0.030 0.000 1.095 227 F CA 1.296 59.311 58.000 0.025 0.000 1.249 227 F CB -0.180 38.827 39.000 0.011 0.000 0.995 227 F HN 0.053 nan 8.300 nan 0.000 0.480 228 L N -0.353 120.798 121.223 -0.120 0.000 2.492 228 L HA 0.177 4.515 4.340 -0.003 0.000 0.223 228 L C 1.557 178.345 176.870 -0.138 0.000 1.132 228 L CA 0.622 55.343 54.840 -0.198 0.000 0.850 228 L CB -0.953 41.083 42.059 -0.038 0.000 0.966 228 L HN 0.399 nan 8.230 nan 0.000 0.454 229 G N 1.461 110.211 108.800 -0.083 0.000 2.225 229 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.264 229 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.264 229 G C 0.138 175.019 174.900 -0.032 0.000 1.060 229 G CA -0.119 44.950 45.100 -0.052 0.000 0.833 229 G HN 0.435 nan 8.290 nan 0.000 0.498 230 R N 0.324 120.814 120.500 -0.016 0.000 2.547 230 R HA 0.335 4.673 4.340 -0.003 0.000 0.280 230 R C -2.656 173.646 176.300 0.004 0.000 1.630 230 R CA -1.586 54.509 56.100 -0.009 0.000 1.470 230 R CB 1.605 31.899 30.300 -0.009 0.000 1.178 230 R HN 0.186 nan 8.270 nan 0.000 0.591 231 P HA 0.092 nan 4.420 nan 0.000 0.270 231 P C -0.648 176.657 177.300 0.009 0.000 1.223 231 P CA -0.024 63.082 63.100 0.009 0.000 0.785 231 P CB 0.829 32.534 31.700 0.007 0.000 0.923 232 L N 0.559 121.790 121.223 0.013 0.000 2.409 232 L HA 0.581 4.919 4.340 -0.003 0.000 0.262 232 L C 0.756 177.634 176.870 0.014 0.000 0.992 232 L CA -1.073 53.775 54.840 0.014 0.000 0.817 232 L CB 2.191 44.261 42.059 0.019 0.000 1.350 232 L HN 0.422 nan 8.230 nan 0.000 0.411 233 G N -0.258 108.550 108.800 0.013 0.000 2.503 233 G HA2 0.370 4.329 3.960 -0.003 0.000 0.257 233 G HA3 0.370 4.329 3.960 -0.003 0.000 0.257 233 G C 0.823 175.732 174.900 0.015 0.000 1.214 233 G CA 0.294 45.402 45.100 0.012 0.000 0.839 233 G HN 0.771 nan 8.290 nan 0.000 0.559 234 K N 0.271 120.680 120.400 0.014 0.000 2.293 234 K HA -0.139 4.180 4.320 -0.003 0.000 0.204 234 K C 1.890 178.501 176.600 0.017 0.000 1.045 234 K CA 2.127 58.423 56.287 0.015 0.000 0.933 234 K CB -0.453 32.054 32.500 0.012 0.000 0.736 234 K HN 0.636 nan 8.250 nan 0.000 0.463 235 E N -0.201 120.009 120.200 0.017 0.000 2.004 235 E HA 0.016 4.365 4.350 -0.003 0.000 0.193 235 E C 2.565 179.181 176.600 0.027 0.000 0.985 235 E CA 1.217 57.629 56.400 0.020 0.000 0.832 235 E CB -0.814 28.896 29.700 0.016 0.000 0.787 235 E HN 0.502 nan 8.360 nan 0.000 0.466 236 A N 1.563 124.400 122.820 0.027 0.000 1.958 236 A HA -0.223 4.095 4.320 -0.003 0.000 0.221 236 A C 2.256 179.865 177.584 0.042 0.000 1.178 236 A CA 1.695 53.752 52.037 0.035 0.000 0.642 236 A CB -0.768 18.248 19.000 0.026 0.000 0.816 236 A HN 0.253 nan 8.150 nan 0.000 0.453 237 L N 0.056 121.300 121.223 0.034 0.000 1.970 237 L HA -0.099 4.239 4.340 -0.003 0.000 0.212 237 L C 2.506 179.402 176.870 0.042 0.000 1.071 237 L CA 2.565 57.426 54.840 0.036 0.000 0.751 237 L CB -1.327 40.748 42.059 0.027 0.000 0.889 237 L HN 0.325 nan 8.230 nan 0.000 0.432 238 G N -1.928 106.893 108.800 0.036 0.000 2.469 238 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.220 238 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.220 238 G C 1.740 176.666 174.900 0.044 0.000 1.136 238 G CA 1.148 46.267 45.100 0.033 0.000 0.759 238 G HN 0.515 nan 8.290 nan 0.000 0.562 239 S N -0.443 115.297 115.700 0.066 0.000 2.345 239 S HA -0.102 4.367 4.470 -0.003 0.000 0.220 239 S C 2.524 177.224 174.600 0.168 0.000 1.031 239 S CA 1.506 59.780 58.200 0.124 0.000 0.996 239 S CB -0.379 62.906 63.200 0.142 0.000 0.882 239 S HN 0.127 nan 8.310 nan 0.000 0.445 240 V N 1.670 121.658 119.914 0.123 0.000 2.324 240 V HA -0.160 3.959 4.120 -0.003 0.000 0.250 240 V C 2.499 178.668 176.094 0.125 0.000 1.060 240 V CA 1.954 64.326 62.300 0.120 0.000 1.042 240 V CB -0.733 31.138 31.823 0.080 0.000 0.650 240 V HN 0.437 nan 8.190 nan 0.000 0.450 241 V N 0.068 120.039 119.914 0.094 0.000 2.261 241 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 241 V C 2.699 178.838 176.094 0.075 0.000 1.047 241 V CA 2.062 64.417 62.300 0.091 0.000 1.015 241 V CB -1.186 30.675 31.823 0.062 0.000 0.642 241 V HN 0.568 nan 8.190 nan 0.000 0.446 242 A N -0.923 121.910 122.820 0.021 0.000 1.883 242 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 242 A C 2.088 179.597 177.584 -0.125 0.000 1.186 242 A CA 1.996 53.985 52.037 -0.080 0.000 0.624 242 A CB -0.818 18.081 19.000 -0.169 0.000 0.822 242 A HN 0.685 nan 8.150 nan 0.000 0.444 243 H N -0.676 118.407 119.070 0.020 0.000 2.547 243 H HA 0.112 4.666 4.556 -0.003 0.000 0.272 243 H C 1.686 177.022 175.328 0.014 0.000 0.989 243 H CA 1.112 57.162 56.048 0.003 0.000 1.214 243 H CB 0.174 29.934 29.762 -0.003 0.000 1.389 243 H HN 0.461 nan 8.280 nan 0.000 0.577 244 S N -0.024 115.775 115.700 0.164 0.000 2.524 244 S HA 0.004 4.472 4.470 -0.003 0.000 0.216 244 S C 0.877 175.549 174.600 0.119 0.000 0.987 244 S CA -0.011 58.313 58.200 0.207 0.000 0.909 244 S CB 0.294 63.694 63.200 0.332 0.000 0.781 244 S HN 0.262 nan 8.310 nan 0.000 0.521 245 T N 2.453 117.039 114.554 0.053 0.000 2.940 245 T HA 0.062 4.411 4.350 -0.003 0.000 0.309 245 T C 0.803 175.429 174.700 -0.123 0.000 1.056 245 T CA -0.122 61.964 62.100 -0.025 0.000 1.137 245 T CB 0.222 69.089 68.868 -0.002 0.000 0.976 245 T HN 0.216 nan 8.240 nan 0.000 0.547 246 F N 3.057 122.810 119.950 -0.328 0.000 2.063 246 F HA -0.250 4.274 4.527 -0.004 0.000 0.298 246 F C 2.615 178.325 175.800 -0.150 0.000 1.109 246 F CA 2.339 60.161 58.000 -0.297 0.000 1.212 246 F CB -0.789 38.034 39.000 -0.296 0.000 0.973 246 F HN 0.688 nan 8.300 nan 0.000 0.480 247 S N 0.736 116.373 115.700 -0.106 0.000 2.359 247 S HA -0.254 4.214 4.470 -0.003 0.000 0.224 247 S C 2.311 176.790 174.600 -0.202 0.000 1.035 247 S CA 1.256 59.362 58.200 -0.156 0.000 1.018 247 S CB -1.564 61.620 63.200 -0.026 0.000 0.876 247 S HN 0.523 nan 8.310 nan 0.000 0.448 248 A N 2.030 124.763 122.820 -0.145 0.000 1.883 248 A HA 0.037 4.356 4.320 -0.003 0.000 0.217 248 A C 2.423 179.927 177.584 -0.134 0.000 1.186 248 A CA 1.807 53.775 52.037 -0.114 0.000 0.624 248 A CB -0.820 18.129 19.000 -0.084 0.000 0.822 248 A HN 0.572 nan 8.150 nan 0.000 0.444 249 M N -1.157 118.331 119.600 -0.187 0.000 2.159 249 M HA -0.135 4.343 4.480 -0.003 0.000 0.263 249 M C 2.233 178.380 176.300 -0.255 0.000 1.063 249 M CA 1.842 57.024 55.300 -0.198 0.000 1.110 249 M CB -0.247 32.234 32.600 -0.197 0.000 1.374 249 M HN 0.434 nan 8.290 nan 0.000 0.411 250 K N 0.280 120.436 120.400 -0.407 0.000 2.365 250 K HA -0.038 4.280 4.320 -0.003 0.000 0.199 250 K C 1.586 178.065 176.600 -0.202 0.000 1.045 250 K CA 1.054 57.123 56.287 -0.363 0.000 0.962 250 K CB 0.099 32.256 32.500 -0.572 0.000 0.759 250 K HN 0.279 nan 8.250 nan 0.000 0.469 251 A N 0.621 123.336 122.820 -0.175 0.000 2.195 251 A HA 0.006 4.324 4.320 -0.003 0.000 0.210 251 A C 0.548 178.075 177.584 -0.095 0.000 1.165 251 A CA 0.006 51.975 52.037 -0.112 0.000 0.806 251 A CB -0.171 18.773 19.000 -0.092 0.000 0.847 251 A HN 0.272 nan 8.150 nan 0.000 0.482 252 N N 0.456 119.090 118.700 -0.109 0.000 2.415 252 N HA 0.158 4.896 4.740 -0.003 0.000 0.246 252 N C 0.801 176.234 175.510 -0.129 0.000 1.078 252 N CA 0.484 53.469 53.050 -0.109 0.000 0.942 252 N CB 0.521 38.939 38.487 -0.115 0.000 1.140 252 N HN 0.083 nan 8.380 nan 0.000 0.501 253 T N 3.156 117.643 114.554 -0.111 0.000 2.822 253 T HA -0.136 4.212 4.350 -0.003 0.000 0.270 253 T C 1.606 176.218 174.700 -0.146 0.000 1.064 253 T CA 1.124 63.159 62.100 -0.108 0.000 1.131 253 T CB -0.057 68.759 68.868 -0.086 0.000 0.858 253 T HN 0.529 nan 8.240 nan 0.000 0.483 254 M N 0.552 120.032 119.600 -0.200 0.000 2.447 254 M HA 0.177 4.656 4.480 -0.003 0.000 0.264 254 M C 2.056 178.120 176.300 -0.395 0.000 1.095 254 M CA 0.823 55.941 55.300 -0.303 0.000 1.125 254 M CB -0.505 31.898 32.600 -0.328 0.000 1.389 254 M HN 0.102 nan 8.290 nan 0.000 0.459 255 S N 1.093 116.594 115.700 -0.332 0.000 2.502 255 S HA 0.013 4.482 4.470 -0.003 0.000 0.215 255 S C 1.107 175.462 174.600 -0.409 0.000 1.009 255 S CA 0.214 58.179 58.200 -0.391 0.000 0.908 255 S CB -0.081 62.958 63.200 -0.268 0.000 0.801 255 S HN 0.575 nan 8.310 nan 0.000 0.505 256 N N 0.404 118.960 118.700 -0.239 0.000 2.314 256 N HA 0.047 4.785 4.740 -0.003 0.000 0.200 256 N C -0.342 175.245 175.510 0.128 0.000 1.135 256 N CA -0.243 52.771 53.050 -0.060 0.000 0.835 256 N CB -0.797 37.676 38.487 -0.023 0.000 0.989 256 N HN 0.235 nan 8.380 nan 0.000 0.478 257 Y N -1.270 119.066 120.300 0.059 0.000 4.705 257 Y HA -0.319 4.229 4.550 -0.003 0.000 0.226 257 Y C 1.552 177.577 175.900 0.209 0.000 1.039 257 Y CA 1.094 59.300 58.100 0.176 0.000 1.968 257 Y CB -2.811 35.696 38.460 0.079 0.000 1.614 257 Y HN 0.477 nan 8.280 nan 0.000 0.619 258 T N -3.075 111.562 114.554 0.140 0.000 3.163 258 T HA 0.040 4.389 4.350 -0.003 0.000 0.260 258 T C 1.388 175.953 174.700 -0.226 0.000 1.156 258 T CA 1.001 62.973 62.100 -0.212 0.000 1.072 258 T CB -0.159 68.587 68.868 -0.203 0.000 0.937 258 T HN 0.555 nan 8.240 nan 0.000 0.528 259 L N -0.159 121.114 121.223 0.083 0.000 2.529 259 L HA 0.399 4.738 4.340 -0.003 0.000 0.223 259 L C 0.871 177.874 176.870 0.221 0.000 1.113 259 L CA -0.124 54.805 54.840 0.148 0.000 0.861 259 L CB -0.065 42.140 42.059 0.244 0.000 1.012 259 L HN 0.278 nan 8.230 nan 0.000 0.461 260 L N 0.727 122.117 121.223 0.279 0.000 2.452 260 L HA 0.161 4.500 4.340 -0.003 0.000 0.267 260 L C -1.996 175.020 176.870 0.243 0.000 1.188 260 L CA -1.850 53.093 54.840 0.172 0.000 0.821 260 L CB -0.101 42.022 42.059 0.106 0.000 1.102 260 L HN -0.236 nan 8.230 nan 0.000 0.470 261 P HA 0.051 nan 4.420 nan 0.000 0.263 261 P C -2.022 175.289 177.300 0.018 0.000 1.195 261 P CA -0.854 62.280 63.100 0.057 0.000 0.762 261 P CB 0.303 32.001 31.700 -0.003 0.000 0.799 262 P HA -0.284 nan 4.420 nan 0.000 0.218 262 P C 1.395 178.626 177.300 -0.116 0.000 1.150 262 P CA 1.858 64.923 63.100 -0.058 0.000 0.841 262 P CB -0.193 31.519 31.700 0.021 0.000 0.784 263 S N -1.360 114.293 115.700 -0.079 0.000 2.383 263 S HA -0.125 4.343 4.470 -0.003 0.000 0.227 263 S C 1.846 176.372 174.600 -0.123 0.000 1.026 263 S CA 0.860 59.005 58.200 -0.092 0.000 0.981 263 S CB -1.467 61.693 63.200 -0.067 0.000 0.818 263 S HN 0.026 nan 8.310 nan 0.000 0.472 264 L N 0.322 121.473 121.223 -0.121 0.000 2.093 264 L HA 0.437 4.776 4.340 -0.003 0.000 0.208 264 L C 0.305 177.071 176.870 -0.173 0.000 1.085 264 L CA 1.350 56.108 54.840 -0.136 0.000 0.755 264 L CB -0.325 41.661 42.059 -0.122 0.000 0.904 264 L HN 0.493 nan 8.230 nan 0.000 0.435 265 L N -0.208 120.881 121.223 -0.223 0.000 2.541 265 L HA 0.342 4.680 4.340 -0.003 0.000 0.266 265 L C -1.158 175.404 176.870 -0.513 0.000 0.966 265 L CA -0.440 54.220 54.840 -0.300 0.000 0.871 265 L CB 1.102 43.048 42.059 -0.187 0.000 1.232 265 L HN -0.115 nan 8.230 nan 0.000 0.408 266 D N 2.871 123.074 120.400 -0.328 0.000 2.441 266 D HA 0.050 4.689 4.640 -0.003 0.000 0.243 266 D C 1.192 177.367 176.300 -0.208 0.000 1.257 266 D CA 0.317 54.163 54.000 -0.256 0.000 1.027 266 D CB 0.374 41.081 40.800 -0.155 0.000 1.084 266 D HN 0.464 nan 8.370 nan 0.000 0.514 267 H N 2.113 121.195 119.070 0.020 0.000 2.456 267 H HA -0.114 4.441 4.556 -0.003 0.000 0.296 267 H C 1.825 177.164 175.328 0.019 0.000 1.079 267 H CA 0.780 56.850 56.048 0.036 0.000 1.322 267 H CB 0.214 30.003 29.762 0.044 0.000 1.388 267 H HN 0.296 nan 8.280 nan 0.000 0.538 268 R N 0.934 121.487 120.500 0.089 0.000 2.120 268 R HA -0.065 4.274 4.340 -0.003 0.000 0.234 268 R C 2.010 178.322 176.300 0.020 0.000 1.123 268 R CA 1.019 57.148 56.100 0.048 0.000 0.975 268 R CB 0.122 30.436 30.300 0.022 0.000 0.866 268 R HN -0.012 nan 8.270 nan 0.000 0.446 269 R N -1.529 118.969 120.500 -0.004 0.000 2.237 269 R HA 0.382 4.721 4.340 -0.003 0.000 0.195 269 R C -0.118 176.174 176.300 -0.015 0.000 0.956 269 R CA 0.775 56.863 56.100 -0.021 0.000 1.029 269 R CB 1.306 31.575 30.300 -0.052 0.000 0.972 269 R HN 0.307 nan 8.270 nan 0.000 0.493 270 G N -2.053 106.753 108.800 0.010 0.000 2.441 270 G HA2 0.571 4.529 3.960 -0.003 0.000 0.294 270 G HA3 0.571 4.529 3.960 -0.003 0.000 0.294 270 G C -1.829 173.128 174.900 0.096 0.000 1.393 270 G CA -0.237 44.880 45.100 0.027 0.000 0.796 270 G HN 0.156 nan 8.290 nan 0.000 0.494 271 A N -0.718 122.172 122.820 0.117 0.000 2.355 271 A HA 0.731 5.050 4.320 -0.003 0.000 0.324 271 A C 0.455 178.191 177.584 0.252 0.000 1.117 271 A CA -0.519 51.642 52.037 0.205 0.000 0.785 271 A CB 1.360 20.465 19.000 0.174 0.000 1.254 271 A HN 1.309 nan 8.150 nan 0.000 0.453 272 F N 1.817 121.887 119.950 0.201 0.000 2.095 272 F HA 0.005 4.530 4.527 -0.003 0.000 0.298 272 F C 0.743 176.649 175.800 0.176 0.000 1.104 272 F CA 1.458 59.573 58.000 0.192 0.000 1.232 272 F CB 0.112 39.256 39.000 0.239 0.000 0.987 272 F HN 0.408 nan 8.300 nan 0.000 0.475 273 L N 1.964 123.479 121.223 0.486 0.000 2.387 273 L HA 0.164 4.502 4.340 -0.003 0.000 0.267 273 L C 1.393 178.501 176.870 0.397 0.000 1.197 273 L CA -0.116 54.986 54.840 0.435 0.000 1.070 273 L CB 0.229 42.435 42.059 0.245 0.000 1.349 273 L HN 0.189 nan 8.230 nan 0.000 0.422 274 R N 1.981 122.631 120.500 0.250 0.000 2.092 274 R HA -0.106 4.232 4.340 -0.003 0.000 0.226 274 R C 1.575 177.957 176.300 0.136 0.000 1.140 274 R CA 1.773 57.955 56.100 0.137 0.000 0.910 274 R CB 0.281 30.590 30.300 0.014 0.000 0.822 274 R HN 0.463 nan 8.270 nan 0.000 0.433 275 K N -2.871 117.510 120.400 -0.033 0.000 2.424 275 K HA 0.178 4.497 4.320 -0.003 0.000 0.200 275 K C 0.283 176.401 176.600 -0.803 0.000 1.279 275 K CA 0.617 56.762 56.287 -0.237 0.000 0.918 275 K CB 1.263 33.667 32.500 -0.161 0.000 1.287 275 K HN 0.498 nan 8.250 nan 0.000 0.502 276 G N 2.503 110.916 108.800 -0.645 0.000 2.212 276 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.255 276 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.255 276 G C -0.086 174.594 174.900 -0.368 0.000 1.062 276 G CA 0.416 45.057 45.100 -0.764 0.000 0.815 276 G HN 0.247 nan 8.290 nan 0.000 0.497 277 V N -4.314 115.526 119.914 -0.123 0.000 3.119 277 V HA 0.893 5.011 4.120 -0.003 0.000 0.311 277 V C 0.617 176.817 176.094 0.177 0.000 1.259 277 V CA -1.015 61.294 62.300 0.014 0.000 1.067 277 V CB 1.687 33.475 31.823 -0.059 0.000 1.123 277 V HN 0.624 nan 8.190 nan 0.000 0.463 278 C N 0.388 119.797 119.300 0.183 0.000 2.397 278 C HA 0.873 5.331 4.460 -0.003 0.000 0.343 278 C C 1.315 176.387 174.990 0.137 0.000 1.188 278 C CA 0.816 59.965 59.018 0.218 0.000 1.992 278 C CB 0.231 28.126 27.740 0.259 0.000 2.358 278 C HN 2.024 nan 8.230 nan 0.000 0.518 279 G N 2.224 111.141 108.800 0.196 0.000 2.159 279 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.256 279 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.256 279 G C 0.503 175.357 174.900 -0.077 0.000 0.977 279 G CA 0.743 45.915 45.100 0.120 0.000 0.652 279 G HN 0.799 nan 8.290 nan 0.000 0.531 280 D N 0.112 120.520 120.400 0.013 0.000 2.309 280 D HA -0.071 4.567 4.640 -0.003 0.000 0.212 280 D C 2.296 178.589 176.300 -0.012 0.000 0.968 280 D CA 1.537 55.521 54.000 -0.027 0.000 0.882 280 D CB -0.326 40.475 40.800 0.003 0.000 0.918 280 D HN 0.730 nan 8.370 nan 0.000 0.503 281 W N 1.237 122.475 121.300 -0.103 0.000 2.342 281 W HA -0.150 4.508 4.660 -0.003 0.000 0.297 281 W C 1.210 177.713 176.519 -0.027 0.000 1.213 281 W CA 0.550 57.840 57.345 -0.091 0.000 1.251 281 W CB -0.931 28.264 29.460 -0.442 0.000 1.136 281 W HN -0.032 nan 8.180 nan 0.000 0.526 282 K N 0.702 120.453 120.400 -1.082 0.000 2.360 282 K HA -0.134 4.185 4.320 -0.003 0.000 0.201 282 K C 1.235 177.606 176.600 -0.382 0.000 1.046 282 K CA 1.285 56.966 56.287 -1.009 0.000 0.940 282 K CB -0.231 31.664 32.500 -1.009 0.000 0.748 282 K HN 0.215 nan 8.250 nan 0.000 0.465 283 N N -0.500 118.088 118.700 -0.186 0.000 2.236 283 N HA -0.043 4.695 4.740 -0.003 0.000 0.196 283 N C 1.032 176.563 175.510 0.036 0.000 1.114 283 N CA 0.506 53.515 53.050 -0.070 0.000 0.859 283 N CB 0.498 38.959 38.487 -0.043 0.000 0.982 283 N HN 0.358 nan 8.380 nan 0.000 0.493 284 H N -0.884 118.193 119.070 0.012 0.000 2.657 284 H HA 0.285 4.838 4.556 -0.004 0.000 0.262 284 H C -0.356 175.009 175.328 0.061 0.000 0.965 284 H CA -0.043 56.023 56.048 0.029 0.000 1.184 284 H CB 0.263 30.048 29.762 0.038 0.000 1.443 284 H HN -0.171 nan 8.280 nan 0.000 0.462 285 F N 2.402 122.324 119.950 -0.047 0.000 2.427 285 F HA 0.241 4.767 4.527 -0.002 0.000 0.352 285 F C 1.040 176.791 175.800 -0.082 0.000 1.100 285 F CA -0.289 57.687 58.000 -0.040 0.000 1.191 285 F CB 0.960 40.075 39.000 0.192 0.000 1.128 285 F HN 0.099 nan 8.300 nan 0.000 0.533 286 T N -0.582 113.999 114.554 0.046 0.000 2.849 286 T HA 0.281 4.629 4.350 -0.003 0.000 0.284 286 T C 1.180 175.941 174.700 0.102 0.000 1.004 286 T CA -0.850 61.262 62.100 0.020 0.000 1.021 286 T CB 1.123 69.975 68.868 -0.026 0.000 1.013 286 T HN 0.300 nan 8.240 nan 0.000 0.527 287 V N 1.624 121.580 119.914 0.069 0.000 2.392 287 V HA -0.136 3.982 4.120 -0.003 0.000 0.249 287 V C 3.076 179.240 176.094 0.116 0.000 1.059 287 V CA 2.241 64.597 62.300 0.094 0.000 1.051 287 V CB -1.711 30.144 31.823 0.054 0.000 0.658 287 V HN 1.071 nan 8.190 nan 0.000 0.455 288 A N -0.621 122.248 122.820 0.082 0.000 1.902 288 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 288 A C 2.195 179.849 177.584 0.117 0.000 1.181 288 A CA 1.865 53.950 52.037 0.080 0.000 0.623 288 A CB -0.443 18.583 19.000 0.043 0.000 0.818 288 A HN 0.616 nan 8.150 nan 0.000 0.443 289 Q N -0.838 119.032 119.800 0.117 0.000 2.119 289 Q HA -0.111 4.228 4.340 -0.003 0.000 0.201 289 Q C 2.413 178.638 176.000 0.375 0.000 0.972 289 Q CA 1.468 57.358 55.803 0.145 0.000 0.847 289 Q CB -0.227 28.491 28.738 -0.034 0.000 0.903 289 Q HN 0.649 nan 8.270 nan 0.000 0.433 290 S N 0.687 116.655 115.700 0.447 0.000 2.356 290 S HA -0.188 4.280 4.470 -0.003 0.000 0.223 290 S C 1.692 176.500 174.600 0.347 0.000 1.032 290 S CA 1.250 59.741 58.200 0.485 0.000 1.005 290 S CB -0.022 63.426 63.200 0.413 0.000 0.867 290 S HN 0.343 nan 8.310 nan 0.000 0.449 291 E N 0.892 121.240 120.200 0.246 0.000 2.072 291 E HA -0.075 4.274 4.350 -0.003 0.000 0.191 291 E C 2.421 179.132 176.600 0.185 0.000 0.985 291 E CA 1.000 57.511 56.400 0.185 0.000 0.801 291 E CB -0.326 29.451 29.700 0.129 0.000 0.750 291 E HN 0.618 nan 8.360 nan 0.000 0.452 292 A N 1.343 124.280 122.820 0.194 0.000 1.877 292 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 292 A C 2.006 179.715 177.584 0.207 0.000 1.186 292 A CA 1.140 53.275 52.037 0.163 0.000 0.620 292 A CB -0.799 18.287 19.000 0.144 0.000 0.822 292 A HN 0.324 nan 8.150 nan 0.000 0.443 293 F N 1.371 121.425 119.950 0.174 0.000 2.126 293 F HA -0.224 4.302 4.527 -0.003 0.000 0.299 293 F C 1.819 177.730 175.800 0.186 0.000 1.096 293 F CA 2.218 60.349 58.000 0.218 0.000 1.255 293 F CB -0.151 39.035 39.000 0.311 0.000 0.997 293 F HN 0.254 nan 8.300 nan 0.000 0.479 294 D N 0.090 120.658 120.400 0.281 0.000 2.144 294 D HA -0.159 4.480 4.640 -0.003 0.000 0.199 294 D C 2.370 178.723 176.300 0.089 0.000 0.984 294 D CA 1.118 55.215 54.000 0.161 0.000 0.834 294 D CB -0.354 40.540 40.800 0.157 0.000 0.955 294 D HN 0.400 nan 8.370 nan 0.000 0.465 295 R N 0.597 121.137 120.500 0.066 0.000 2.092 295 R HA -0.007 4.331 4.340 -0.003 0.000 0.231 295 R C 2.293 178.570 176.300 -0.040 0.000 1.119 295 R CA 1.088 57.204 56.100 0.027 0.000 0.970 295 R CB -0.181 30.135 30.300 0.027 0.000 0.864 295 R HN 0.085 nan 8.270 nan 0.000 0.440 296 A N 0.248 123.011 122.820 -0.095 0.000 1.930 296 A HA -0.198 4.121 4.320 -0.003 0.000 0.217 296 A C 1.939 179.314 177.584 -0.349 0.000 1.175 296 A CA 0.996 52.897 52.037 -0.226 0.000 0.627 296 A CB -0.596 18.274 19.000 -0.215 0.000 0.815 296 A HN 0.404 nan 8.150 nan 0.000 0.443 297 Y N 0.630 120.715 120.300 -0.359 0.000 2.163 297 Y HA -0.146 4.402 4.550 -0.003 0.000 0.288 297 Y C 2.915 178.767 175.900 -0.079 0.000 1.136 297 Y CA 2.729 60.731 58.100 -0.163 0.000 1.147 297 Y CB -0.568 37.862 38.460 -0.049 0.000 0.987 297 Y HN 0.354 nan 8.280 nan 0.000 0.509 298 R N 0.540 121.156 120.500 0.193 0.000 2.117 298 R HA -0.171 4.168 4.340 -0.003 0.000 0.243 298 R C 2.217 178.514 176.300 -0.005 0.000 1.143 298 R CA 2.593 58.773 56.100 0.134 0.000 0.968 298 R CB -1.935 28.426 30.300 0.101 0.000 0.863 298 R HN 0.550 nan 8.270 nan 0.000 0.444 299 K N 0.467 120.811 120.400 -0.094 0.000 2.076 299 K HA 0.003 4.322 4.320 -0.003 0.000 0.204 299 K C 2.193 178.670 176.600 -0.205 0.000 1.051 299 K CA 1.303 57.509 56.287 -0.134 0.000 0.949 299 K CB -0.207 32.207 32.500 -0.144 0.000 0.726 299 K HN 0.655 nan 8.250 nan 0.000 0.443 300 Q N -0.738 118.844 119.800 -0.363 0.000 2.245 300 Q HA 0.132 4.470 4.340 -0.003 0.000 0.201 300 Q C 1.133 176.974 176.000 -0.266 0.000 0.955 300 Q CA 0.710 56.257 55.803 -0.426 0.000 0.870 300 Q CB 0.408 28.589 28.738 -0.928 0.000 0.945 300 Q HN 0.441 nan 8.270 nan 0.000 0.461 301 M N -0.094 119.360 119.600 -0.244 0.000 2.655 301 M HA 0.172 4.650 4.480 -0.003 0.000 0.311 301 M C 1.812 178.098 176.300 -0.022 0.000 1.229 301 M CA -0.028 55.196 55.300 -0.128 0.000 0.972 301 M CB -0.536 31.890 32.600 -0.291 0.000 1.366 301 M HN 0.113 nan 8.290 nan 0.000 0.500 302 R N 1.258 121.734 120.500 -0.040 0.000 2.136 302 R HA -0.125 4.214 4.340 -0.003 0.000 0.242 302 R C 2.112 178.416 176.300 0.007 0.000 1.131 302 R CA 2.416 58.511 56.100 -0.009 0.000 0.937 302 R CB -2.201 28.080 30.300 -0.032 0.000 0.863 302 R HN 0.589 nan 8.270 nan 0.000 0.435 303 G N -0.094 108.701 108.800 -0.008 0.000 2.623 303 G HA2 0.191 4.149 3.960 -0.003 0.000 0.214 303 G HA3 0.191 4.149 3.960 -0.003 0.000 0.214 303 G C 0.729 175.630 174.900 0.002 0.000 1.138 303 G CA 0.191 45.286 45.100 -0.008 0.000 0.794 303 G HN 0.448 nan 8.290 nan 0.000 0.535 304 M N 1.458 121.079 119.600 0.035 0.000 2.243 304 M HA 0.184 4.662 4.480 -0.003 0.000 0.309 304 M C -1.567 174.725 176.300 -0.013 0.000 1.050 304 M CA -2.009 53.328 55.300 0.062 0.000 1.139 304 M CB -0.353 32.389 32.600 0.236 0.000 1.457 304 M HN 0.015 nan 8.290 nan 0.000 0.440 305 P HA 0.260 nan 4.420 nan 0.000 0.282 305 P C -0.717 176.308 177.300 -0.459 0.000 1.287 305 P CA -0.379 62.549 63.100 -0.286 0.000 0.792 305 P CB 0.242 31.735 31.700 -0.345 0.000 1.163 306 T N 0.531 114.850 114.554 -0.393 0.000 2.869 306 T HA 0.408 4.756 4.350 -0.003 0.000 0.295 306 T C -0.088 174.252 174.700 -0.599 0.000 0.987 306 T CA 0.334 62.237 62.100 -0.327 0.000 1.109 306 T CB -0.245 68.532 68.868 -0.152 0.000 0.932 306 T HN 0.131 nan 8.240 nan 0.000 0.518 307 F N 2.295 122.092 119.950 -0.254 0.000 2.541 307 F HA 0.403 4.928 4.527 -0.002 0.000 0.331 307 F C -1.478 174.004 175.800 -0.531 0.000 1.057 307 F CA -2.538 55.124 58.000 -0.563 0.000 0.975 307 F CB 0.741 38.935 39.000 -1.344 0.000 1.246 307 F HN 0.352 nan 8.300 nan 0.000 0.484 308 P HA -0.183 nan 4.420 nan 0.000 0.216 308 P C 0.872 178.196 177.300 0.040 0.000 1.153 308 P CA 1.713 64.785 63.100 -0.047 0.000 0.858 308 P CB -0.133 31.613 31.700 0.077 0.000 0.789 309 W N -1.044 120.391 121.300 0.224 0.000 3.204 309 W HA 0.190 4.849 4.660 -0.002 0.000 0.249 309 W C -0.683 175.877 176.519 0.068 0.000 1.322 309 W CA -0.281 57.133 57.345 0.115 0.000 1.593 309 W CB -1.216 28.273 29.460 0.048 0.000 1.122 309 W HN -0.177 nan 8.180 nan 0.000 0.710 310 D N 2.122 122.552 120.400 0.049 0.000 2.479 310 D HA 0.244 4.883 4.640 -0.003 0.000 0.218 310 D C 0.660 177.003 176.300 0.072 0.000 1.131 310 D CA 0.340 54.393 54.000 0.088 0.000 0.916 310 D CB 0.449 41.314 40.800 0.107 0.000 1.022 310 D HN 0.389 nan 8.370 nan 0.000 0.515 311 E N 0.000 120.249 120.200 0.082 0.000 2.725 311 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 311 E CA 0.000 56.447 56.400 0.079 0.000 0.976 311 E CB 0.000 29.762 29.700 0.103 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440