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 1i29_1_A DATA FIRST_RESID 2 DATA SEQUENCE IFSVDKVRAD FPVLSREVNG LPLAYLDSAA SAQKPSQVID AEAEFYRHGY DATA SEQUENCE AAVHRGIHTL SAQATEKMEN VRKRASLFIN ARSAEELVFV RGTTEGINLV DATA SEQUENCE ANSWGNSNVR AGDNIIISQM EHHANIVPWQ MLCARVGAEL RVIPLNPDGT DATA SEQUENCE LQLETLPTLF DEKTRLLAIT HVSNVLGTEN PLAEMITLAH QHGAKVLVDG DATA SEQUENCE AQAVMHHPVD VQALDCDFYV FSGHKLYGPT GIGILYVKEA LLQEMPPWEG DATA SEQUENCE GGSMIATVSL SEGTTWTKAP WRFEAGTPNT GGIIGLGAAL EYVSALGLNN DATA SEQUENCE IAEYEQNLMH YALSQLESVP DLTLYGPQNR LGVIAFNLGK HHAYDVGSFL DATA SEQUENCE DNYGIAVRTG HHCAMPLMAY YNVPAMCRAS LAMYNTHEEV DRLVTGLQRI DATA SEQUENCE HRLLG 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.187 176.117 0.117 0.000 1.063 2 I CA 0.000 61.345 61.300 0.076 0.000 1.566 2 I CB 0.000 38.026 38.000 0.043 0.000 1.214 3 F N 1.628 121.559 119.950 -0.031 0.000 2.495 3 F HA 0.843 5.371 4.527 0.002 0.000 0.327 3 F C 0.272 176.000 175.800 -0.121 0.000 1.103 3 F CA -0.993 56.965 58.000 -0.070 0.000 0.949 3 F CB 2.194 41.161 39.000 -0.055 0.000 1.142 3 F HN 0.274 nan 8.300 nan 0.000 0.457 4 S N 5.156 120.370 115.700 -0.808 0.000 2.774 4 S HA 0.365 4.836 4.470 0.002 0.000 0.297 4 S C 0.486 174.658 174.600 -0.714 0.000 1.143 4 S CA -0.678 57.187 58.200 -0.557 0.000 1.090 4 S CB 0.830 63.847 63.200 -0.305 0.000 1.019 4 S HN 0.544 nan 8.310 nan 0.000 0.482 5 V N 4.171 123.739 119.914 -0.577 0.000 2.453 5 V HA -0.163 3.958 4.120 0.002 0.000 0.252 5 V C 2.067 178.059 176.094 -0.170 0.000 1.068 5 V CA 2.082 64.170 62.300 -0.354 0.000 1.070 5 V CB -0.528 31.188 31.823 -0.178 0.000 0.664 5 V HN 0.758 nan 8.190 nan 0.000 0.461 6 D N 0.881 121.192 120.400 -0.148 0.000 2.084 6 D HA -0.156 4.485 4.640 0.002 0.000 0.194 6 D C 2.437 178.697 176.300 -0.066 0.000 0.990 6 D CA 2.155 56.112 54.000 -0.071 0.000 0.826 6 D CB -0.177 40.586 40.800 -0.062 0.000 0.971 6 D HN 0.564 nan 8.370 nan 0.000 0.453 7 K N 1.283 121.607 120.400 -0.127 0.000 2.097 7 K HA -0.076 4.245 4.320 0.002 0.000 0.206 7 K C 2.383 178.958 176.600 -0.042 0.000 1.049 7 K CA 1.102 57.330 56.287 -0.098 0.000 0.933 7 K CB -1.174 31.234 32.500 -0.153 0.000 0.717 7 K HN 0.081 nan 8.250 nan 0.000 0.442 8 V N 1.194 121.059 119.914 -0.081 0.000 2.244 8 V HA -0.208 3.913 4.120 0.002 0.000 0.244 8 V C 2.552 178.848 176.094 0.336 0.000 1.042 8 V CA 1.874 64.249 62.300 0.125 0.000 1.006 8 V CB -0.533 31.320 31.823 0.050 0.000 0.641 8 V HN 0.554 nan 8.190 nan 0.000 0.446 9 R N 0.342 120.973 120.500 0.217 0.000 2.261 9 R HA -0.135 4.206 4.340 0.002 0.000 0.236 9 R C 2.229 178.673 176.300 0.241 0.000 1.141 9 R CA 1.204 57.450 56.100 0.244 0.000 1.001 9 R CB -0.535 29.839 30.300 0.122 0.000 0.866 9 R HN 0.561 nan 8.270 nan 0.000 0.468 10 A N 1.068 123.986 122.820 0.164 0.000 2.015 10 A HA -0.137 4.184 4.320 0.002 0.000 0.219 10 A C 1.262 178.902 177.584 0.094 0.000 1.163 10 A CA 1.336 53.433 52.037 0.100 0.000 0.646 10 A CB -0.016 19.015 19.000 0.052 0.000 0.806 10 A HN 0.131 nan 8.150 nan 0.000 0.448 11 D N -1.239 119.238 120.400 0.129 0.000 2.333 11 D HA 0.084 4.725 4.640 0.002 0.000 0.208 11 D C -0.552 175.597 176.300 -0.252 0.000 0.984 11 D CA 0.438 54.399 54.000 -0.064 0.000 0.873 11 D CB -0.052 40.692 40.800 -0.093 0.000 0.935 11 D HN 0.413 nan 8.370 nan 0.000 0.521 12 F N 1.917 121.857 119.950 -0.017 0.000 2.313 12 F HA 0.242 4.770 4.527 0.002 0.000 0.369 12 F C -1.192 174.563 175.800 -0.075 0.000 1.109 12 F CA -2.294 55.665 58.000 -0.068 0.000 1.132 12 F CB 1.299 40.225 39.000 -0.123 0.000 1.291 12 F HN -0.175 nan 8.300 nan 0.000 0.496 13 P HA -0.148 nan 4.420 nan 0.000 0.220 13 P C 1.430 178.736 177.300 0.011 0.000 1.148 13 P CA 1.117 64.227 63.100 0.018 0.000 0.803 13 P CB 0.301 31.995 31.700 -0.010 0.000 0.782 14 V N 0.331 120.246 119.914 0.001 0.000 2.594 14 V HA -0.190 3.931 4.120 0.002 0.000 0.253 14 V C 2.712 178.775 176.094 -0.052 0.000 1.069 14 V CA 1.296 63.572 62.300 -0.040 0.000 1.082 14 V CB -1.341 30.425 31.823 -0.095 0.000 0.680 14 V HN 0.042 nan 8.190 nan 0.000 0.469 15 L N 1.114 122.307 121.223 -0.051 0.000 2.291 15 L HA -0.045 4.296 4.340 0.002 0.000 0.214 15 L C 2.086 178.956 176.870 -0.000 0.000 1.120 15 L CA 1.434 56.241 54.840 -0.055 0.000 0.799 15 L CB -0.519 41.490 42.059 -0.083 0.000 0.925 15 L HN 0.545 nan 8.230 nan 0.000 0.446 16 S N -0.887 114.820 115.700 0.012 0.000 2.685 16 S HA 0.116 4.587 4.470 0.002 0.000 0.240 16 S C 0.661 175.272 174.600 0.018 0.000 0.967 16 S CA -0.553 57.659 58.200 0.020 0.000 1.009 16 S CB -0.101 63.113 63.200 0.023 0.000 0.776 16 S HN 0.286 nan 8.310 nan 0.000 0.467 17 R N 0.806 121.316 120.500 0.016 0.000 2.549 17 R HA 0.460 4.801 4.340 0.002 0.000 0.259 17 R C -0.589 175.729 176.300 0.030 0.000 1.095 17 R CA -0.447 55.665 56.100 0.019 0.000 1.148 17 R CB 0.769 31.078 30.300 0.015 0.000 1.181 17 R HN 0.374 nan 8.270 nan 0.000 0.571 18 E N 0.121 120.339 120.200 0.031 0.000 2.312 18 E HA 0.434 4.785 4.350 0.002 0.000 0.267 18 E C -1.525 175.099 176.600 0.041 0.000 0.894 18 E CA -1.010 55.412 56.400 0.038 0.000 0.773 18 E CB 2.726 32.445 29.700 0.032 0.000 1.241 18 E HN 0.182 nan 8.360 nan 0.000 0.432 19 V N 2.809 122.751 119.914 0.048 0.000 2.668 19 V HA 0.210 4.331 4.120 0.002 0.000 0.304 19 V C 0.018 176.138 176.094 0.045 0.000 1.071 19 V CA -0.855 61.473 62.300 0.046 0.000 0.894 19 V CB 1.652 33.510 31.823 0.058 0.000 1.008 19 V HN 0.796 nan 8.190 nan 0.000 0.425 20 N N 3.463 122.183 118.700 0.032 0.000 2.725 20 N HA -0.232 4.509 4.740 0.002 0.000 0.249 20 N C 1.215 176.748 175.510 0.039 0.000 1.103 20 N CA 1.541 54.609 53.050 0.030 0.000 0.707 20 N CB -0.755 37.752 38.487 0.032 0.000 1.043 20 N HN 1.628 nan 8.380 nan 0.000 0.553 21 G N -1.963 106.858 108.800 0.035 0.000 2.212 21 G HA2 -0.335 3.626 3.960 0.002 0.000 0.266 21 G HA3 -0.335 3.626 3.960 0.002 0.000 0.266 21 G C -0.042 174.882 174.900 0.041 0.000 0.978 21 G CA 0.900 46.021 45.100 0.035 0.000 0.632 21 G HN 0.337 nan 8.290 nan 0.000 0.537 22 L N 0.571 121.825 121.223 0.052 0.000 2.322 22 L HA 0.674 5.015 4.340 0.002 0.000 0.269 22 L C -2.190 174.713 176.870 0.055 0.000 1.012 22 L CA -2.428 52.446 54.840 0.056 0.000 0.815 22 L CB 1.287 43.390 42.059 0.074 0.000 1.295 22 L HN -0.220 nan 8.230 nan 0.000 0.438 23 P HA 0.062 nan 4.420 nan 0.000 0.267 23 P C -0.779 176.561 177.300 0.068 0.000 1.205 23 P CA -0.321 62.812 63.100 0.054 0.000 0.765 23 P CB 0.449 32.179 31.700 0.049 0.000 0.828 24 L N 3.924 125.188 121.223 0.070 0.000 2.462 24 L HA 0.374 4.715 4.340 0.002 0.000 0.272 24 L C -0.086 176.848 176.870 0.106 0.000 1.166 24 L CA -0.007 54.888 54.840 0.092 0.000 0.880 24 L CB -0.478 41.636 42.059 0.093 0.000 1.142 24 L HN 0.408 nan 8.230 nan 0.000 0.473 25 A N 5.621 128.513 122.820 0.120 0.000 2.644 25 A HA 0.222 4.543 4.320 0.002 0.000 0.343 25 A C -0.922 176.750 177.584 0.147 0.000 1.324 25 A CA -0.488 51.625 52.037 0.128 0.000 0.846 25 A CB -0.578 18.487 19.000 0.108 0.000 1.128 25 A HN 0.696 nan 8.150 nan 0.000 0.484 26 Y N 3.159 123.493 120.300 0.058 0.000 2.680 26 Y HA 0.327 4.878 4.550 0.002 0.000 0.356 26 Y C 0.116 176.097 175.900 0.135 0.000 1.122 26 Y CA 0.134 58.278 58.100 0.072 0.000 1.509 26 Y CB 0.145 38.612 38.460 0.013 0.000 1.245 26 Y HN 0.547 nan 8.280 nan 0.000 0.513 27 L N 5.935 127.041 121.223 -0.195 0.000 3.096 27 L HA 0.243 4.584 4.340 0.002 0.000 0.247 27 L C 0.023 176.763 176.870 -0.217 0.000 1.321 27 L CA 0.096 54.881 54.840 -0.090 0.000 1.044 27 L CB 0.165 42.229 42.059 0.008 0.000 1.434 27 L HN 0.511 nan 8.230 nan 0.000 0.533 28 D N -1.416 118.661 120.400 -0.537 0.000 2.692 28 D HA 0.078 4.719 4.640 0.002 0.000 0.290 28 D C 1.364 177.629 176.300 -0.059 0.000 1.455 28 D CA 0.135 53.922 54.000 -0.356 0.000 0.796 28 D CB 0.637 41.164 40.800 -0.455 0.000 1.131 28 D HN -0.048 nan 8.370 nan 0.000 0.467 29 S N -0.444 115.365 115.700 0.181 0.000 2.465 29 S HA -0.139 4.332 4.470 0.002 0.000 0.241 29 S C 2.027 176.720 174.600 0.155 0.000 1.000 29 S CA 0.945 59.373 58.200 0.379 0.000 0.964 29 S CB 0.037 63.438 63.200 0.335 0.000 0.763 29 S HN 0.466 nan 8.310 nan 0.000 0.512 30 A N 1.036 123.911 122.820 0.092 0.000 2.066 30 A HA 0.309 4.630 4.320 0.002 0.000 0.218 30 A C 2.215 179.842 177.584 0.072 0.000 1.157 30 A CA 1.263 53.331 52.037 0.052 0.000 0.670 30 A CB -0.598 18.423 19.000 0.037 0.000 0.804 30 A HN 0.516 nan 8.150 nan 0.000 0.453 31 A N -1.950 120.942 122.820 0.120 0.000 1.935 31 A HA 0.439 4.760 4.320 0.002 0.000 0.214 31 A C 0.989 178.718 177.584 0.241 0.000 1.178 31 A CA 1.208 53.344 52.037 0.165 0.000 0.640 31 A CB -0.084 19.007 19.000 0.151 0.000 0.825 31 A HN 0.847 nan 8.150 nan 0.000 0.447 32 S N -2.426 113.425 115.700 0.252 0.000 2.602 32 S HA 0.501 4.972 4.470 0.002 0.000 0.301 32 S C -0.742 174.016 174.600 0.264 0.000 1.091 32 S CA -0.182 58.202 58.200 0.305 0.000 0.895 32 S CB 0.389 63.812 63.200 0.371 0.000 1.090 32 S HN 1.248 nan 8.310 nan 0.000 0.449 33 A N 3.891 126.787 122.820 0.127 0.000 2.304 33 A HA 0.727 5.048 4.320 0.002 0.000 0.271 33 A C 0.226 177.931 177.584 0.201 0.000 1.091 33 A CA -0.349 51.774 52.037 0.144 0.000 0.812 33 A CB 0.333 19.185 19.000 -0.247 0.000 1.056 33 A HN 0.760 nan 8.150 nan 0.000 0.489 34 Q N 0.029 120.009 119.800 0.300 0.000 2.396 34 Q HA 0.367 4.708 4.340 0.002 0.000 0.221 34 Q C -0.832 175.462 176.000 0.491 0.000 1.025 34 Q CA 0.124 56.041 55.803 0.190 0.000 0.946 34 Q CB 0.709 29.388 28.738 -0.099 0.000 1.224 34 Q HN 0.578 nan 8.270 nan 0.000 0.539 35 K N 1.457 122.047 120.400 0.316 0.000 2.259 35 K HA 0.484 4.805 4.320 0.002 0.000 0.252 35 K C -2.397 174.082 176.600 -0.201 0.000 0.936 35 K CA -1.665 54.718 56.287 0.160 0.000 0.810 35 K CB 1.320 33.844 32.500 0.040 0.000 1.143 35 K HN 0.306 nan 8.250 nan 0.000 0.427 36 P HA 0.039 nan 4.420 nan 0.000 0.281 36 P C -0.006 176.981 177.300 -0.522 0.000 1.249 36 P CA -0.507 61.889 63.100 -1.174 0.000 0.810 36 P CB 1.513 32.239 31.700 -1.623 0.000 1.008 37 S N 1.313 116.791 115.700 -0.370 0.000 2.465 37 S HA -0.227 4.244 4.470 0.002 0.000 0.241 37 S C 1.594 176.112 174.600 -0.137 0.000 1.000 37 S CA 1.114 59.203 58.200 -0.184 0.000 0.964 37 S CB -0.799 62.331 63.200 -0.118 0.000 0.763 37 S HN 0.364 nan 8.310 nan 0.000 0.512 38 Q N 1.080 120.782 119.800 -0.164 0.000 2.123 38 Q HA 0.128 4.469 4.340 0.002 0.000 0.199 38 Q C 2.317 178.275 176.000 -0.069 0.000 0.966 38 Q CA 1.295 57.059 55.803 -0.065 0.000 0.845 38 Q CB -0.618 28.139 28.738 0.031 0.000 0.907 38 Q HN 0.510 nan 8.270 nan 0.000 0.439 39 V N 0.300 120.132 119.914 -0.137 0.000 2.379 39 V HA -0.178 3.943 4.120 0.002 0.000 0.245 39 V C 1.975 178.037 176.094 -0.054 0.000 1.044 39 V CA 1.328 63.576 62.300 -0.086 0.000 1.036 39 V CB -0.434 31.325 31.823 -0.106 0.000 0.664 39 V HN 0.337 nan 8.190 nan 0.000 0.453 40 I N 0.344 120.872 120.570 -0.069 0.000 2.226 40 I HA -0.209 3.962 4.170 0.002 0.000 0.245 40 I C 2.161 178.272 176.117 -0.009 0.000 1.100 40 I CA 1.596 62.877 61.300 -0.032 0.000 1.374 40 I CB -0.508 37.466 38.000 -0.043 0.000 1.057 40 I HN 0.308 nan 8.210 nan 0.000 0.413 41 D N 1.148 121.536 120.400 -0.020 0.000 2.183 41 D HA -0.053 4.588 4.640 0.002 0.000 0.203 41 D C 2.278 178.581 176.300 0.006 0.000 0.969 41 D CA 1.246 55.243 54.000 -0.005 0.000 0.842 41 D CB -0.157 40.638 40.800 -0.009 0.000 0.957 41 D HN 0.292 nan 8.370 nan 0.000 0.484 42 A N 1.000 123.820 122.820 0.001 0.000 1.917 42 A HA -0.263 4.058 4.320 0.002 0.000 0.219 42 A C 2.121 179.712 177.584 0.011 0.000 1.182 42 A CA 1.956 53.996 52.037 0.006 0.000 0.633 42 A CB -0.522 18.474 19.000 -0.007 0.000 0.819 42 A HN 0.302 nan 8.150 nan 0.000 0.448 43 E N -0.539 119.665 120.200 0.007 0.000 2.051 43 E HA 0.024 4.375 4.350 0.002 0.000 0.189 43 E C 2.215 178.855 176.600 0.067 0.000 0.979 43 E CA 0.792 57.194 56.400 0.004 0.000 0.803 43 E CB -0.274 29.438 29.700 0.020 0.000 0.761 43 E HN 0.483 nan 8.360 nan 0.000 0.451 44 A N 1.673 124.555 122.820 0.103 0.000 1.892 44 A HA -0.247 4.074 4.320 0.002 0.000 0.218 44 A C 2.066 179.679 177.584 0.048 0.000 1.188 44 A CA 1.819 53.933 52.037 0.129 0.000 0.631 44 A CB -0.667 18.367 19.000 0.056 0.000 0.822 44 A HN 0.275 nan 8.150 nan 0.000 0.447 45 E N -0.978 119.212 120.200 -0.017 0.000 2.085 45 E HA -0.198 4.153 4.350 0.002 0.000 0.194 45 E C 1.745 178.307 176.600 -0.063 0.000 0.994 45 E CA 1.278 57.597 56.400 -0.135 0.000 0.801 45 E CB -0.579 29.086 29.700 -0.057 0.000 0.743 45 E HN 0.680 nan 8.360 nan 0.000 0.453 46 F N 0.922 120.815 119.950 -0.095 0.000 2.091 46 F HA -0.278 4.250 4.527 0.002 0.000 0.299 46 F C 2.058 177.874 175.800 0.028 0.000 1.103 46 F CA 1.395 59.353 58.000 -0.069 0.000 1.228 46 F CB -0.646 38.248 39.000 -0.176 0.000 0.984 46 F HN -0.008 nan 8.300 nan 0.000 0.477 47 Y N 0.595 120.786 120.300 -0.182 0.000 2.293 47 Y HA -0.084 4.466 4.550 0.002 0.000 0.291 47 Y C 2.575 178.352 175.900 -0.205 0.000 1.137 47 Y CA 1.481 59.412 58.100 -0.282 0.000 1.202 47 Y CB -0.634 37.710 38.460 -0.193 0.000 0.990 47 Y HN 0.071 nan 8.280 nan 0.000 0.537 48 R N -1.568 118.912 120.500 -0.034 0.000 2.100 48 R HA 0.012 4.353 4.340 0.002 0.000 0.220 48 R C 1.356 177.703 176.300 0.079 0.000 1.091 48 R CA 1.396 57.456 56.100 -0.068 0.000 0.986 48 R CB -0.236 29.906 30.300 -0.264 0.000 0.888 48 R HN 0.527 nan 8.270 nan 0.000 0.444 49 H N -2.029 117.054 119.070 0.022 0.000 2.695 49 H HA 0.210 4.767 4.556 0.002 0.000 0.267 49 H C 1.061 176.398 175.328 0.016 0.000 0.973 49 H CA 0.157 56.220 56.048 0.026 0.000 1.223 49 H CB 1.004 30.793 29.762 0.045 0.000 1.442 49 H HN 0.220 nan 8.280 nan 0.000 0.478 50 G N -0.058 108.792 108.800 0.084 0.000 4.683 50 G HA2 0.033 3.994 3.960 0.002 0.000 0.273 50 G HA3 0.033 3.994 3.960 0.002 0.000 0.273 50 G C -1.160 173.637 174.900 -0.171 0.000 1.065 50 G CA -0.302 44.820 45.100 0.037 0.000 0.837 50 G HN 0.158 nan 8.290 nan 0.000 0.526 51 Y N 1.959 122.024 120.300 -0.392 0.000 2.335 51 Y HA 0.578 5.129 4.550 0.002 0.000 0.331 51 Y C 0.180 176.011 175.900 -0.115 0.000 1.094 51 Y CA -0.080 57.722 58.100 -0.497 0.000 1.253 51 Y CB 1.085 39.321 38.460 -0.372 0.000 1.203 51 Y HN 0.413 nan 8.280 nan 0.000 0.508 52 A N 3.667 125.951 122.820 -0.892 0.000 2.566 52 A HA 0.757 5.078 4.320 0.002 0.000 0.290 52 A C -1.529 175.754 177.584 -0.502 0.000 1.071 52 A CA -0.581 51.175 52.037 -0.468 0.000 0.658 52 A CB 0.056 19.007 19.000 -0.082 0.000 1.285 52 A HN 1.163 nan 8.150 nan 0.000 0.427 53 A N 0.320 123.034 122.820 -0.175 0.000 2.401 53 A HA 0.558 4.879 4.320 0.002 0.000 0.259 53 A C 1.034 178.598 177.584 -0.034 0.000 1.103 53 A CA 0.237 52.249 52.037 -0.042 0.000 0.789 53 A CB -0.515 18.548 19.000 0.104 0.000 1.035 53 A HN 2.117 nan 8.150 nan 0.000 0.491 54 V N 0.458 120.348 119.914 -0.040 0.000 5.415 54 V HA 0.147 4.268 4.120 0.002 0.000 0.236 54 V C 1.130 177.206 176.094 -0.031 0.000 1.312 54 V CA 0.702 62.934 62.300 -0.114 0.000 0.815 54 V CB -1.034 30.650 31.823 -0.231 0.000 1.250 54 V HN 1.032 nan 8.190 nan 0.000 0.345 55 H N -0.704 118.361 119.070 -0.008 0.000 2.958 55 H HA -0.172 4.384 4.556 0.002 0.000 0.274 55 H C 0.956 176.255 175.328 -0.047 0.000 1.184 55 H CA 1.542 57.581 56.048 -0.014 0.000 1.143 55 H CB -2.045 27.718 29.762 0.002 0.000 1.297 55 H HN 1.625 nan 8.280 nan 0.000 0.356 56 R N -0.852 119.646 120.500 -0.003 0.000 2.381 56 R HA -0.030 4.311 4.340 0.002 0.000 0.314 56 R C 0.769 177.047 176.300 -0.038 0.000 1.073 56 R CA 2.019 58.095 56.100 -0.039 0.000 0.953 56 R CB -2.197 28.074 30.300 -0.049 0.000 2.657 56 R HN 1.140 nan 8.270 nan 0.000 0.507 57 G N -0.693 108.049 108.800 -0.098 0.000 2.521 57 G HA2 0.878 4.839 3.960 0.002 0.000 0.323 57 G HA3 0.878 4.839 3.960 0.002 0.000 0.323 57 G C 1.681 176.518 174.900 -0.105 0.000 1.211 57 G CA 0.006 45.040 45.100 -0.109 0.000 0.979 57 G HN 1.916 nan 8.290 nan 0.000 0.490 58 I N -0.479 120.076 120.570 -0.025 0.000 2.353 58 I HA 0.125 4.296 4.170 0.002 0.000 0.248 58 I C 1.457 177.593 176.117 0.032 0.000 1.119 58 I CA 2.006 63.315 61.300 0.015 0.000 1.417 58 I CB -2.029 36.005 38.000 0.057 0.000 1.078 58 I HN 0.837 nan 8.210 nan 0.000 0.421 59 H N -1.137 117.937 119.070 0.006 0.000 2.660 59 H HA 0.389 4.946 4.556 0.002 0.000 0.374 59 H C 1.197 176.529 175.328 0.007 0.000 1.291 59 H CA 0.245 56.296 56.048 0.006 0.000 1.437 59 H CB -0.069 29.697 29.762 0.006 0.000 1.509 59 H HN 0.143 nan 8.280 nan 0.000 0.614 60 T N 1.315 115.938 114.554 0.115 0.000 2.614 60 T HA -0.158 4.193 4.350 0.002 0.000 0.263 60 T C 2.051 176.762 174.700 0.019 0.000 1.055 60 T CA 1.793 63.922 62.100 0.049 0.000 1.162 60 T CB -0.269 68.641 68.868 0.070 0.000 0.863 60 T HN 0.425 nan 8.240 nan 0.000 0.414 61 L N 1.259 122.542 121.223 0.101 0.000 2.043 61 L HA -0.124 4.217 4.340 0.002 0.000 0.212 61 L C 2.777 179.620 176.870 -0.045 0.000 1.075 61 L CA 1.499 56.378 54.840 0.064 0.000 0.752 61 L CB -1.125 41.006 42.059 0.120 0.000 0.891 61 L HN 0.228 nan 8.230 nan 0.000 0.432 62 S N -0.822 114.727 115.700 -0.253 0.000 2.359 62 S HA -0.202 4.269 4.470 0.002 0.000 0.224 62 S C 2.153 176.629 174.600 -0.207 0.000 1.035 62 S CA 1.278 59.254 58.200 -0.373 0.000 1.018 62 S CB -0.252 62.393 63.200 -0.925 0.000 0.876 62 S HN 0.453 nan 8.310 nan 0.000 0.448 63 A N 0.506 123.217 122.820 -0.182 0.000 2.014 63 A HA -0.030 4.291 4.320 0.002 0.000 0.218 63 A C 2.126 179.683 177.584 -0.045 0.000 1.163 63 A CA 1.213 53.193 52.037 -0.094 0.000 0.652 63 A CB -0.508 18.449 19.000 -0.071 0.000 0.808 63 A HN 0.690 nan 8.150 nan 0.000 0.449 64 Q N -0.725 119.060 119.800 -0.025 0.000 2.083 64 Q HA -0.029 4.312 4.340 0.002 0.000 0.198 64 Q C 2.448 178.464 176.000 0.026 0.000 0.969 64 Q CA 1.148 56.959 55.803 0.014 0.000 0.838 64 Q CB -0.306 28.456 28.738 0.041 0.000 0.900 64 Q HN 0.665 nan 8.270 nan 0.000 0.436 65 A N 0.636 123.476 122.820 0.035 0.000 1.898 65 A HA -0.157 4.164 4.320 0.002 0.000 0.216 65 A C 2.235 179.804 177.584 -0.024 0.000 1.181 65 A CA 1.766 53.838 52.037 0.058 0.000 0.620 65 A CB -0.835 18.223 19.000 0.098 0.000 0.819 65 A HN 0.292 nan 8.150 nan 0.000 0.442 66 T N -0.492 114.039 114.554 -0.038 0.000 2.759 66 T HA -0.163 4.188 4.350 0.002 0.000 0.269 66 T C 1.839 176.532 174.700 -0.011 0.000 1.042 66 T CA 1.577 63.652 62.100 -0.042 0.000 1.140 66 T CB -0.172 68.665 68.868 -0.051 0.000 0.864 66 T HN 0.687 nan 8.240 nan 0.000 0.455 67 E N 0.903 121.100 120.200 -0.005 0.000 2.046 67 E HA -0.107 4.244 4.350 0.002 0.000 0.190 67 E C 2.171 178.779 176.600 0.013 0.000 0.982 67 E CA 0.818 57.226 56.400 0.014 0.000 0.800 67 E CB 0.047 29.755 29.700 0.013 0.000 0.756 67 E HN 0.397 nan 8.360 nan 0.000 0.449 68 K N 0.391 120.783 120.400 -0.014 0.000 2.074 68 K HA -0.192 4.129 4.320 0.002 0.000 0.209 68 K C 2.279 178.846 176.600 -0.056 0.000 1.048 68 K CA 1.656 57.915 56.287 -0.046 0.000 0.926 68 K CB -0.247 32.188 32.500 -0.109 0.000 0.713 68 K HN 0.260 nan 8.250 nan 0.000 0.444 69 M N 0.990 120.549 119.600 -0.068 0.000 2.080 69 M HA -0.203 4.278 4.480 0.002 0.000 0.260 69 M C 1.610 177.978 176.300 0.114 0.000 1.068 69 M CA 1.704 56.978 55.300 -0.043 0.000 1.109 69 M CB 0.063 32.629 32.600 -0.057 0.000 1.342 69 M HN 0.032 nan 8.290 nan 0.000 0.405 70 E N 0.350 120.629 120.200 0.132 0.000 2.208 70 E HA -0.111 4.240 4.350 0.002 0.000 0.193 70 E C 1.488 178.177 176.600 0.149 0.000 0.988 70 E CA 1.046 57.560 56.400 0.191 0.000 0.828 70 E CB -0.640 29.169 29.700 0.182 0.000 0.763 70 E HN 0.714 nan 8.360 nan 0.000 0.478 71 N N 0.203 118.963 118.700 0.100 0.000 2.188 71 N HA -0.102 4.639 4.740 0.002 0.000 0.184 71 N C 1.895 177.465 175.510 0.100 0.000 1.018 71 N CA 0.766 53.866 53.050 0.084 0.000 0.858 71 N CB 0.185 38.704 38.487 0.053 0.000 0.989 71 N HN -0.053 nan 8.380 nan 0.000 0.426 72 V N 1.585 121.569 119.914 0.117 0.000 2.358 72 V HA -0.206 3.915 4.120 0.002 0.000 0.246 72 V C 2.433 178.661 176.094 0.223 0.000 1.047 72 V CA 1.430 63.822 62.300 0.154 0.000 1.035 72 V CB -0.524 31.383 31.823 0.139 0.000 0.658 72 V HN 0.303 nan 8.190 nan 0.000 0.452 73 R N 0.105 120.771 120.500 0.276 0.000 2.091 73 R HA -0.202 4.139 4.340 0.002 0.000 0.238 73 R C 2.509 178.835 176.300 0.044 0.000 1.136 73 R CA 1.671 57.820 56.100 0.082 0.000 0.959 73 R CB -0.244 30.064 30.300 0.013 0.000 0.856 73 R HN 0.301 nan 8.270 nan 0.000 0.437 74 K N 0.942 121.393 120.400 0.084 0.000 2.026 74 K HA -0.180 4.141 4.320 0.002 0.000 0.208 74 K C 2.106 178.758 176.600 0.085 0.000 1.048 74 K CA 1.443 57.775 56.287 0.075 0.000 0.929 74 K CB -0.334 32.215 32.500 0.081 0.000 0.713 74 K HN 0.169 nan 8.250 nan 0.000 0.439 75 R N 0.179 120.739 120.500 0.100 0.000 2.105 75 R HA -0.120 4.221 4.340 0.002 0.000 0.239 75 R C 2.040 178.431 176.300 0.151 0.000 1.135 75 R CA 1.458 57.628 56.100 0.116 0.000 0.967 75 R CB -0.199 30.168 30.300 0.111 0.000 0.861 75 R HN 0.211 nan 8.270 nan 0.000 0.442 76 A N 0.370 123.277 122.820 0.146 0.000 1.968 76 A HA -0.137 4.184 4.320 0.002 0.000 0.217 76 A C 2.143 179.840 177.584 0.189 0.000 1.169 76 A CA 1.614 53.761 52.037 0.184 0.000 0.638 76 A CB -0.501 18.596 19.000 0.162 0.000 0.812 76 A HN 0.606 nan 8.150 nan 0.000 0.446 77 S N 0.172 115.942 115.700 0.116 0.000 2.382 77 S HA -0.104 4.367 4.470 0.002 0.000 0.228 77 S C 1.893 176.540 174.600 0.079 0.000 1.027 77 S CA 1.414 59.669 58.200 0.091 0.000 0.991 77 S CB -0.702 62.535 63.200 0.062 0.000 0.823 77 S HN 0.464 nan 8.310 nan 0.000 0.469 78 L N -0.487 120.792 121.223 0.094 0.000 2.027 78 L HA 0.048 4.389 4.340 0.002 0.000 0.206 78 L C 2.501 179.413 176.870 0.069 0.000 1.074 78 L CA 1.620 56.499 54.840 0.065 0.000 0.745 78 L CB -0.770 41.331 42.059 0.070 0.000 0.898 78 L HN 0.272 nan 8.230 nan 0.000 0.433 79 F N 1.728 121.675 119.950 -0.006 0.000 2.087 79 F HA -0.289 4.239 4.527 0.002 0.000 0.299 79 F C 2.194 177.938 175.800 -0.093 0.000 1.100 79 F CA 2.222 60.204 58.000 -0.030 0.000 1.226 79 F CB -0.095 38.906 39.000 0.002 0.000 0.983 79 F HN 0.043 nan 8.300 nan 0.000 0.479 80 I N -2.224 118.406 120.570 0.099 0.000 3.793 80 I HA 0.175 4.346 4.170 0.002 0.000 0.315 80 I C 0.659 176.645 176.117 -0.218 0.000 1.275 80 I CA 0.657 61.884 61.300 -0.122 0.000 1.214 80 I CB -0.730 37.190 38.000 -0.132 0.000 1.018 80 I HN 0.319 nan 8.210 nan 0.000 0.439 81 N N 1.725 120.344 118.700 -0.134 0.000 2.758 81 N HA -0.179 4.562 4.740 0.002 0.000 0.248 81 N C -0.019 175.409 175.510 -0.138 0.000 1.076 81 N CA 0.680 53.655 53.050 -0.126 0.000 0.696 81 N CB -1.077 37.322 38.487 -0.147 0.000 0.979 81 N HN 0.707 nan 8.380 nan 0.000 0.550 82 A N 0.297 123.052 122.820 -0.109 0.000 2.366 82 A HA 0.367 4.688 4.320 0.002 0.000 0.249 82 A C 1.449 179.054 177.584 0.035 0.000 1.084 82 A CA 0.284 52.295 52.037 -0.043 0.000 0.794 82 A CB 0.373 19.445 19.000 0.120 0.000 1.034 82 A HN 0.531 nan 8.150 nan 0.000 0.491 83 R N -0.306 120.248 120.500 0.090 0.000 2.092 83 R HA -0.051 4.290 4.340 0.002 0.000 0.231 83 R C 0.311 176.642 176.300 0.051 0.000 1.119 83 R CA 1.590 57.723 56.100 0.055 0.000 0.970 83 R CB -0.089 30.245 30.300 0.058 0.000 0.864 83 R HN 0.900 nan 8.270 nan 0.000 0.440 84 S N -3.381 112.359 115.700 0.066 0.000 2.556 84 S HA 0.491 4.962 4.470 0.002 0.000 0.271 84 S C 0.182 174.805 174.600 0.039 0.000 1.135 84 S CA -0.508 57.720 58.200 0.046 0.000 0.858 84 S CB 1.828 65.049 63.200 0.035 0.000 1.114 84 S HN 0.075 nan 8.310 nan 0.000 0.468 85 A N 0.761 123.598 122.820 0.028 0.000 2.070 85 A HA 0.023 4.344 4.320 0.002 0.000 0.220 85 A C 1.496 179.035 177.584 -0.074 0.000 1.159 85 A CA 1.170 53.206 52.037 -0.000 0.000 0.656 85 A CB -0.765 18.252 19.000 0.028 0.000 0.800 85 A HN 0.892 nan 8.150 nan 0.000 0.453 86 E N -0.015 120.139 120.200 -0.076 0.000 2.485 86 E HA -0.048 4.303 4.350 0.002 0.000 0.194 86 E C 0.507 176.993 176.600 -0.190 0.000 1.098 86 E CA 0.273 56.556 56.400 -0.195 0.000 0.878 86 E CB -0.016 29.610 29.700 -0.123 0.000 0.939 86 E HN 0.725 nan 8.360 nan 0.000 0.503 87 E N 0.297 120.422 120.200 -0.125 0.000 2.481 87 E HA 0.077 4.428 4.350 0.002 0.000 0.198 87 E C -0.397 176.108 176.600 -0.158 0.000 1.027 87 E CA -0.091 56.214 56.400 -0.158 0.000 0.900 87 E CB 0.553 30.200 29.700 -0.089 0.000 0.993 87 E HN 0.022 nan 8.360 nan 0.000 0.482 88 L N 1.250 122.383 121.223 -0.150 0.000 2.313 88 L HA 0.292 4.633 4.340 0.002 0.000 0.283 88 L C -0.420 176.252 176.870 -0.329 0.000 1.013 88 L CA -0.674 54.058 54.840 -0.179 0.000 0.816 88 L CB 1.805 43.755 42.059 -0.183 0.000 1.236 88 L HN -0.242 nan 8.230 nan 0.000 0.419 89 V N 3.685 123.438 119.914 -0.268 0.000 2.513 89 V HA 0.439 4.560 4.120 0.002 0.000 0.299 89 V C -0.205 175.774 176.094 -0.192 0.000 1.035 89 V CA -0.677 61.492 62.300 -0.218 0.000 0.889 89 V CB 1.693 33.449 31.823 -0.111 0.000 0.988 89 V HN 0.400 nan 8.190 nan 0.000 0.440 90 F N 3.994 123.932 119.950 -0.021 0.000 2.410 90 F HA 0.602 5.130 4.527 0.002 0.000 0.348 90 F C 0.377 176.179 175.800 0.002 0.000 1.106 90 F CA -0.264 57.723 58.000 -0.022 0.000 1.163 90 F CB 1.551 40.548 39.000 -0.005 0.000 1.129 90 F HN 0.397 nan 8.300 nan 0.000 0.516 91 V N 1.432 121.463 119.914 0.195 0.000 3.167 91 V HA 0.506 4.627 4.120 0.002 0.000 0.310 91 V C 0.551 176.697 176.094 0.086 0.000 1.207 91 V CA -1.163 61.210 62.300 0.122 0.000 1.059 91 V CB 1.835 33.698 31.823 0.067 0.000 1.079 91 V HN 0.783 nan 8.190 nan 0.000 0.446 92 R N 0.432 120.977 120.500 0.075 0.000 2.075 92 R HA 0.329 4.670 4.340 0.002 0.000 0.232 92 R C 0.747 177.074 176.300 0.045 0.000 1.126 92 R CA 1.672 57.805 56.100 0.055 0.000 0.963 92 R CB -0.110 30.223 30.300 0.055 0.000 0.858 92 R HN 1.219 nan 8.270 nan 0.000 0.435 93 G N -2.892 105.927 108.800 0.032 0.000 2.428 93 G HA2 0.066 4.027 3.960 0.002 0.000 0.304 93 G HA3 0.066 4.027 3.960 0.002 0.000 0.304 93 G C 0.094 174.980 174.900 -0.024 0.000 1.303 93 G CA -0.105 45.004 45.100 0.016 0.000 0.825 93 G HN -0.010 nan 8.290 nan 0.000 0.484 94 T N 0.560 115.089 114.554 -0.042 0.000 2.665 94 T HA -0.151 4.200 4.350 0.002 0.000 0.268 94 T C 2.586 177.245 174.700 -0.067 0.000 1.035 94 T CA 2.639 64.697 62.100 -0.071 0.000 1.151 94 T CB -0.581 68.236 68.868 -0.086 0.000 0.862 94 T HN 0.529 nan 8.240 nan 0.000 0.438 95 T N 1.381 115.910 114.554 -0.042 0.000 2.635 95 T HA -0.175 4.176 4.350 0.002 0.000 0.267 95 T C 1.941 176.613 174.700 -0.046 0.000 1.040 95 T CA 1.769 63.847 62.100 -0.036 0.000 1.156 95 T CB -0.354 68.522 68.868 0.013 0.000 0.863 95 T HN 0.586 nan 8.240 nan 0.000 0.430 96 E N 0.274 120.477 120.200 0.006 0.000 2.110 96 E HA -0.097 4.254 4.350 0.002 0.000 0.193 96 E C 2.446 179.029 176.600 -0.028 0.000 0.988 96 E CA 1.101 57.536 56.400 0.058 0.000 0.804 96 E CB -0.512 29.269 29.700 0.135 0.000 0.745 96 E HN 0.508 nan 8.360 nan 0.000 0.458 97 G N 1.429 110.195 108.800 -0.056 0.000 2.446 97 G HA2 -0.272 3.689 3.960 0.002 0.000 0.217 97 G HA3 -0.272 3.689 3.960 0.002 0.000 0.217 97 G C 1.583 176.363 174.900 -0.200 0.000 1.168 97 G CA 1.138 46.177 45.100 -0.102 0.000 0.771 97 G HN 0.286 nan 8.290 nan 0.000 0.551 98 I N 0.786 121.222 120.570 -0.222 0.000 2.286 98 I HA -0.161 4.010 4.170 0.002 0.000 0.248 98 I C 2.512 178.305 176.117 -0.539 0.000 1.115 98 I CA 0.724 61.817 61.300 -0.344 0.000 1.392 98 I CB -0.250 37.558 38.000 -0.319 0.000 1.065 98 I HN 0.122 nan 8.210 nan 0.000 0.418 99 N N 0.946 119.358 118.700 -0.480 0.000 2.188 99 N HA -0.141 4.600 4.740 0.002 0.000 0.184 99 N C 1.999 176.912 175.510 -0.996 0.000 1.018 99 N CA 1.081 53.759 53.050 -0.620 0.000 0.858 99 N CB -0.089 38.169 38.487 -0.382 0.000 0.989 99 N HN 0.371 nan 8.380 nan 0.000 0.426 100 L N 1.092 121.769 121.223 -0.910 0.000 1.994 100 L HA -0.149 4.192 4.340 0.002 0.000 0.208 100 L C 2.072 178.584 176.870 -0.597 0.000 1.071 100 L CA 1.082 55.369 54.840 -0.922 0.000 0.745 100 L CB -0.242 41.631 42.059 -0.309 0.000 0.892 100 L HN -0.102 nan 8.230 nan 0.000 0.431 101 V N 0.369 120.019 119.914 -0.440 0.000 2.261 101 V HA -0.299 3.822 4.120 0.002 0.000 0.246 101 V C 2.859 178.828 176.094 -0.208 0.000 1.047 101 V CA 1.722 63.827 62.300 -0.324 0.000 1.015 101 V CB -1.369 30.168 31.823 -0.477 0.000 0.642 101 V HN 0.597 nan 8.190 nan 0.000 0.446 102 A N 0.095 122.677 122.820 -0.395 0.000 1.997 102 A HA -0.269 4.052 4.320 0.002 0.000 0.221 102 A C 2.117 179.605 177.584 -0.160 0.000 1.172 102 A CA 2.365 54.218 52.037 -0.306 0.000 0.645 102 A CB -0.582 17.984 19.000 -0.724 0.000 0.813 102 A HN 0.677 nan 8.150 nan 0.000 0.454 103 N N -1.208 117.283 118.700 -0.348 0.000 2.324 103 N HA -0.073 4.668 4.740 0.002 0.000 0.192 103 N C 2.183 177.626 175.510 -0.110 0.000 1.046 103 N CA 1.198 54.082 53.050 -0.276 0.000 0.898 103 N CB -0.443 37.682 38.487 -0.603 0.000 1.079 103 N HN 0.453 nan 8.380 nan 0.000 0.456 104 S N 0.513 116.137 115.700 -0.126 0.000 2.369 104 S HA -0.205 4.266 4.470 0.002 0.000 0.225 104 S C 1.746 176.424 174.600 0.131 0.000 1.043 104 S CA 1.728 59.975 58.200 0.078 0.000 1.074 104 S CB -0.491 62.807 63.200 0.164 0.000 0.962 104 S HN 0.552 nan 8.310 nan 0.000 0.433 105 W N 1.381 122.657 121.300 -0.039 0.000 2.481 105 W HA 0.215 4.877 4.660 0.003 0.000 0.293 105 W C 2.366 178.896 176.519 0.018 0.000 1.201 105 W CA 0.931 58.286 57.345 0.017 0.000 1.328 105 W CB -0.862 28.609 29.460 0.019 0.000 1.112 105 W HN 0.386 nan 8.180 nan 0.000 0.546 106 G N 0.866 109.895 108.800 0.382 0.000 2.459 106 G HA2 -0.347 3.614 3.960 0.002 0.000 0.217 106 G HA3 -0.347 3.614 3.960 0.002 0.000 0.217 106 G C 1.353 176.249 174.900 -0.007 0.000 1.183 106 G CA 1.326 46.587 45.100 0.268 0.000 0.776 106 G HN 0.240 nan 8.290 nan 0.000 0.552 107 N N 0.833 119.532 118.700 -0.003 0.000 2.443 107 N HA -0.091 4.650 4.740 0.002 0.000 0.184 107 N C 1.970 177.436 175.510 -0.075 0.000 1.037 107 N CA 1.401 54.437 53.050 -0.023 0.000 0.896 107 N CB -0.027 38.465 38.487 0.007 0.000 0.959 107 N HN 0.491 nan 8.380 nan 0.000 0.442 108 S N -1.793 113.814 115.700 -0.156 0.000 2.650 108 S HA 0.316 4.787 4.470 0.002 0.000 0.240 108 S C 0.753 175.157 174.600 -0.326 0.000 1.007 108 S CA -0.600 57.489 58.200 -0.185 0.000 0.984 108 S CB 0.396 63.521 63.200 -0.126 0.000 0.910 108 S HN 0.097 nan 8.310 nan 0.000 0.509 109 N N 0.419 118.830 118.700 -0.482 0.000 2.104 109 N HA 0.199 4.940 4.740 0.002 0.000 0.227 109 N C -0.882 174.412 175.510 -0.359 0.000 1.321 109 N CA 0.260 52.948 53.050 -0.604 0.000 0.877 109 N CB 1.743 39.368 38.487 -1.436 0.000 1.117 109 N HN 0.196 nan 8.380 nan 0.000 0.486 110 V N 4.256 124.026 119.914 -0.240 0.000 2.328 110 V HA 0.395 4.516 4.120 0.002 0.000 0.278 110 V C 0.061 176.124 176.094 -0.051 0.000 1.021 110 V CA -0.679 61.572 62.300 -0.082 0.000 0.838 110 V CB 1.279 33.107 31.823 0.009 0.000 0.999 110 V HN 0.017 nan 8.190 nan 0.000 0.447 111 R N 3.074 123.552 120.500 -0.037 0.000 2.596 111 R HA 0.739 5.080 4.340 0.002 0.000 0.267 111 R C 0.243 176.538 176.300 -0.008 0.000 1.026 111 R CA -0.637 55.449 56.100 -0.023 0.000 1.087 111 R CB 1.043 31.330 30.300 -0.022 0.000 1.132 111 R HN 0.683 nan 8.270 nan 0.000 0.531 112 A N 0.198 123.016 122.820 -0.004 0.000 2.540 112 A HA 0.379 4.700 4.320 0.002 0.000 0.239 112 A C 1.255 178.839 177.584 0.000 0.000 1.061 112 A CA 1.037 53.075 52.037 0.001 0.000 0.758 112 A CB -0.524 18.477 19.000 0.002 0.000 0.991 112 A HN 0.958 nan 8.150 nan 0.000 0.502 113 G N 1.844 110.645 108.800 0.001 0.000 2.195 113 G HA2 -0.163 3.798 3.960 0.002 0.000 0.224 113 G HA3 -0.163 3.798 3.960 0.002 0.000 0.224 113 G C -0.103 174.797 174.900 0.000 0.000 0.990 113 G CA 0.308 45.408 45.100 -0.000 0.000 0.639 113 G HN 0.811 nan 8.290 nan 0.000 0.514 114 D N 0.643 121.044 120.400 0.002 0.000 2.388 114 D HA 0.557 5.198 4.640 0.002 0.000 0.254 114 D C 0.431 176.728 176.300 -0.005 0.000 1.111 114 D CA 0.134 54.136 54.000 0.005 0.000 0.993 114 D CB 1.010 41.818 40.800 0.013 0.000 1.118 114 D HN 0.635 nan 8.370 nan 0.000 0.502 115 N N -1.026 117.666 118.700 -0.013 0.000 2.265 115 N HA 0.614 5.355 4.740 0.002 0.000 0.300 115 N C -1.253 174.216 175.510 -0.068 0.000 1.148 115 N CA -0.695 52.329 53.050 -0.044 0.000 0.772 115 N CB 1.800 40.248 38.487 -0.065 0.000 1.434 115 N HN 0.254 nan 8.380 nan 0.000 0.481 116 I N 0.799 121.302 120.570 -0.112 0.000 2.569 116 I HA 0.444 4.615 4.170 0.002 0.000 0.296 116 I C -0.652 175.320 176.117 -0.241 0.000 1.028 116 I CA -1.005 60.178 61.300 -0.195 0.000 1.082 116 I CB 1.763 39.612 38.000 -0.252 0.000 1.264 116 I HN 0.440 nan 8.210 nan 0.000 0.429 117 I N 6.514 126.900 120.570 -0.308 0.000 2.404 117 I HA 0.512 4.683 4.170 0.002 0.000 0.293 117 I C -0.354 175.591 176.117 -0.287 0.000 0.992 117 I CA -0.618 60.490 61.300 -0.319 0.000 1.149 117 I CB 1.653 39.368 38.000 -0.474 0.000 1.315 117 I HN 0.448 nan 8.210 nan 0.000 0.446 118 I N 1.880 122.324 120.570 -0.209 0.000 3.042 118 I HA 0.683 4.854 4.170 0.002 0.000 0.310 118 I C -0.014 176.046 176.117 -0.096 0.000 1.117 118 I CA -0.644 60.571 61.300 -0.141 0.000 1.003 118 I CB 2.235 40.188 38.000 -0.079 0.000 1.228 118 I HN 0.559 nan 8.210 nan 0.000 0.443 119 S N 1.332 117.001 115.700 -0.052 0.000 2.707 119 S HA 0.243 4.714 4.470 0.002 0.000 0.276 119 S C 0.467 175.048 174.600 -0.032 0.000 1.179 119 S CA -0.399 57.774 58.200 -0.046 0.000 0.992 119 S CB 1.619 64.805 63.200 -0.023 0.000 1.030 119 S HN 0.891 nan 8.310 nan 0.000 0.554 120 Q N -0.214 119.553 119.800 -0.054 0.000 2.425 120 Q HA 0.157 4.498 4.340 0.002 0.000 0.204 120 Q C 1.371 177.359 176.000 -0.020 0.000 0.933 120 Q CA 0.433 56.205 55.803 -0.051 0.000 0.939 120 Q CB -0.294 28.375 28.738 -0.116 0.000 1.044 120 Q HN 0.917 nan 8.270 nan 0.000 0.513 121 M N -1.176 118.421 119.600 -0.005 0.000 2.383 121 M HA 0.357 4.838 4.480 0.002 0.000 0.247 121 M C -0.477 175.861 176.300 0.063 0.000 1.117 121 M CA -0.253 55.066 55.300 0.033 0.000 0.995 121 M CB 0.564 33.183 32.600 0.033 0.000 1.480 121 M HN -0.227 nan 8.290 nan 0.000 0.485 122 E N 2.331 122.574 120.200 0.070 0.000 2.392 122 E HA 0.018 4.369 4.350 0.002 0.000 0.264 122 E C -0.436 176.250 176.600 0.143 0.000 1.024 122 E CA 0.187 56.655 56.400 0.113 0.000 0.903 122 E CB 0.381 30.154 29.700 0.122 0.000 0.963 122 E HN 0.292 nan 8.360 nan 0.000 0.432 123 H N 2.643 121.749 119.070 0.060 0.000 2.790 123 H HA 0.016 4.573 4.556 0.002 0.000 0.358 123 H C 0.898 176.293 175.328 0.112 0.000 1.103 123 H CA 0.614 56.682 56.048 0.034 0.000 1.426 123 H CB 0.491 30.265 29.762 0.021 0.000 1.424 123 H HN 0.639 nan 8.280 nan 0.000 0.599 124 H N 2.576 121.482 119.070 -0.274 0.000 2.466 124 H HA -0.176 4.381 4.556 0.002 0.000 0.297 124 H C 1.798 177.177 175.328 0.084 0.000 1.113 124 H CA 0.909 56.895 56.048 -0.104 0.000 1.273 124 H CB 0.343 29.978 29.762 -0.212 0.000 1.371 124 H HN 0.686 nan 8.280 nan 0.000 0.528 125 A N 0.781 123.892 122.820 0.485 0.000 2.119 125 A HA -0.125 4.196 4.320 0.002 0.000 0.217 125 A C 1.622 179.246 177.584 0.066 0.000 1.153 125 A CA 1.144 53.316 52.037 0.225 0.000 0.692 125 A CB 0.025 19.126 19.000 0.168 0.000 0.799 125 A HN 0.266 nan 8.150 nan 0.000 0.458 126 N N -0.823 117.974 118.700 0.162 0.000 2.538 126 N HA 0.435 5.176 4.740 0.002 0.000 0.291 126 N C 0.246 175.946 175.510 0.316 0.000 1.323 126 N CA 0.084 53.255 53.050 0.202 0.000 0.934 126 N CB 0.051 38.679 38.487 0.234 0.000 1.255 126 N HN 0.441 nan 8.380 nan 0.000 0.509 127 I N -2.382 118.298 120.570 0.184 0.000 3.486 127 I HA 0.014 4.185 4.170 0.002 0.000 0.263 127 I C 1.436 177.601 176.117 0.080 0.000 1.088 127 I CA 0.054 61.470 61.300 0.194 0.000 1.548 127 I CB -0.107 37.962 38.000 0.115 0.000 1.776 127 I HN -0.166 nan 8.210 nan 0.000 0.397 128 V N 2.597 122.498 119.914 -0.021 0.000 2.282 128 V HA -0.174 3.947 4.120 0.002 0.000 0.249 128 V C -0.673 175.346 176.094 -0.125 0.000 1.057 128 V CA 2.447 64.705 62.300 -0.070 0.000 1.032 128 V CB -2.018 29.755 31.823 -0.083 0.000 0.645 128 V HN 0.260 nan 8.190 nan 0.000 0.447 129 P HA -0.176 nan 4.420 nan 0.000 0.217 129 P C 1.286 178.338 177.300 -0.413 0.000 1.148 129 P CA 1.762 64.589 63.100 -0.456 0.000 0.828 129 P CB -0.119 31.120 31.700 -0.767 0.000 0.783 130 W N -0.468 120.803 121.300 -0.049 0.000 2.443 130 W HA -0.018 4.643 4.660 0.001 0.000 0.296 130 W C 2.570 179.068 176.519 -0.034 0.000 1.202 130 W CA 0.072 57.391 57.345 -0.044 0.000 1.312 130 W CB -0.819 28.615 29.460 -0.045 0.000 1.120 130 W HN -0.042 nan 8.180 nan 0.000 0.536 131 Q N 0.280 120.182 119.800 0.170 0.000 2.135 131 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 131 Q C 2.140 178.172 176.000 0.053 0.000 0.981 131 Q CA 1.720 57.574 55.803 0.085 0.000 0.856 131 Q CB -0.476 28.281 28.738 0.032 0.000 0.902 131 Q HN 0.427 nan 8.270 nan 0.000 0.425 132 M N 0.068 119.681 119.600 0.022 0.000 2.086 132 M HA -0.173 4.308 4.480 0.002 0.000 0.261 132 M C 2.208 178.526 176.300 0.031 0.000 1.067 132 M CA 1.049 56.353 55.300 0.006 0.000 1.116 132 M CB -0.375 32.207 32.600 -0.030 0.000 1.348 132 M HN 0.214 nan 8.290 nan 0.000 0.407 133 L N 0.449 121.707 121.223 0.058 0.000 2.013 133 L HA -0.223 4.118 4.340 0.002 0.000 0.212 133 L C 2.333 179.254 176.870 0.085 0.000 1.073 133 L CA 1.987 56.882 54.840 0.092 0.000 0.753 133 L CB -0.919 41.264 42.059 0.207 0.000 0.890 133 L HN 0.362 nan 8.230 nan 0.000 0.432 134 C N -0.331 119.026 119.300 0.096 0.000 2.425 134 C HA -0.095 4.366 4.460 0.002 0.000 0.277 134 C C 3.002 178.015 174.990 0.038 0.000 1.280 134 C CA 0.539 59.595 59.018 0.063 0.000 1.744 134 C CB -1.787 25.988 27.740 0.059 0.000 1.989 134 C HN 0.754 nan 8.230 nan 0.000 0.491 135 A N 1.913 124.753 122.820 0.034 0.000 1.883 135 A HA -0.238 4.083 4.320 0.002 0.000 0.217 135 A C 2.236 179.832 177.584 0.019 0.000 1.186 135 A CA 2.123 54.173 52.037 0.021 0.000 0.624 135 A CB -0.536 18.473 19.000 0.015 0.000 0.822 135 A HN 0.800 nan 8.150 nan 0.000 0.444 136 R N -1.617 118.897 120.500 0.023 0.000 2.100 136 R HA 0.165 4.506 4.340 0.002 0.000 0.220 136 R C 1.637 177.949 176.300 0.020 0.000 1.091 136 R CA 1.145 57.258 56.100 0.021 0.000 0.986 136 R CB -0.741 29.573 30.300 0.024 0.000 0.888 136 R HN 0.165 nan 8.270 nan 0.000 0.444 137 V N 1.164 121.093 119.914 0.024 0.000 2.871 137 V HA 0.096 4.217 4.120 0.002 0.000 0.256 137 V C 1.187 177.289 176.094 0.014 0.000 1.082 137 V CA 1.605 63.916 62.300 0.018 0.000 1.105 137 V CB -0.097 31.740 31.823 0.023 0.000 0.713 137 V HN 0.822 nan 8.190 nan 0.000 0.473 138 G N -0.029 108.781 108.800 0.017 0.000 2.171 138 G HA2 -0.084 3.877 3.960 0.002 0.000 0.238 138 G HA3 -0.084 3.877 3.960 0.002 0.000 0.238 138 G C 0.067 174.973 174.900 0.010 0.000 1.039 138 G CA 0.297 45.404 45.100 0.011 0.000 0.759 138 G HN 1.029 nan 8.290 nan 0.000 0.501 139 A N -0.720 122.110 122.820 0.016 0.000 2.269 139 A HA 0.852 5.173 4.320 0.002 0.000 0.327 139 A C 0.325 177.912 177.584 0.005 0.000 1.112 139 A CA 0.098 52.141 52.037 0.011 0.000 0.865 139 A CB 1.005 20.016 19.000 0.020 0.000 1.227 139 A HN 0.710 nan 8.150 nan 0.000 0.498 140 E N 0.086 120.282 120.200 -0.007 0.000 2.231 140 E HA 0.484 4.835 4.350 0.002 0.000 0.277 140 E C -1.722 174.859 176.600 -0.031 0.000 0.999 140 E CA -0.564 55.826 56.400 -0.018 0.000 0.827 140 E CB 1.087 30.771 29.700 -0.026 0.000 1.101 140 E HN 0.473 nan 8.360 nan 0.000 0.393 141 L N 4.672 125.877 121.223 -0.030 0.000 2.296 141 L HA 0.442 4.783 4.340 0.002 0.000 0.286 141 L C -0.880 175.950 176.870 -0.067 0.000 1.023 141 L CA -0.221 54.592 54.840 -0.045 0.000 0.812 141 L CB 1.076 43.128 42.059 -0.012 0.000 1.223 141 L HN 0.545 nan 8.230 nan 0.000 0.421 142 R N 3.781 124.218 120.500 -0.106 0.000 2.637 142 R HA 0.776 5.117 4.340 0.002 0.000 0.291 142 R C -1.386 174.835 176.300 -0.131 0.000 0.963 142 R CA -0.958 55.069 56.100 -0.121 0.000 0.901 142 R CB 2.220 32.424 30.300 -0.160 0.000 1.160 142 R HN 0.397 nan 8.270 nan 0.000 0.457 143 V N 4.181 124.030 119.914 -0.107 0.000 2.555 143 V HA 0.388 4.509 4.120 0.002 0.000 0.302 143 V C 0.175 176.204 176.094 -0.109 0.000 1.038 143 V CA -0.822 61.418 62.300 -0.100 0.000 0.887 143 V CB 1.999 33.782 31.823 -0.067 0.000 0.991 143 V HN 0.630 nan 8.190 nan 0.000 0.434 144 I N 7.852 128.354 120.570 -0.114 0.000 2.379 144 I HA 0.227 4.398 4.170 0.002 0.000 0.290 144 I C -1.633 174.422 176.117 -0.103 0.000 1.063 144 I CA -1.437 59.799 61.300 -0.106 0.000 1.351 144 I CB 1.239 39.181 38.000 -0.095 0.000 1.410 144 I HN 0.462 nan 8.210 nan 0.000 0.505 145 P HA 0.065 nan 4.420 nan 0.000 0.272 145 P C -0.849 176.337 177.300 -0.191 0.000 1.254 145 P CA -0.314 62.707 63.100 -0.132 0.000 0.795 145 P CB 1.200 32.848 31.700 -0.086 0.000 1.022 146 L N 0.979 121.997 121.223 -0.342 0.000 2.323 146 L HA 0.474 4.815 4.340 0.002 0.000 0.265 146 L C 0.161 176.830 176.870 -0.334 0.000 1.012 146 L CA -0.840 53.734 54.840 -0.444 0.000 0.820 146 L CB 1.354 42.902 42.059 -0.853 0.000 1.334 146 L HN 0.278 nan 8.230 nan 0.000 0.427 147 N N 2.064 120.669 118.700 -0.158 0.000 2.472 147 N HA 0.393 5.134 4.740 0.002 0.000 0.289 147 N C -2.048 173.541 175.510 0.132 0.000 1.156 147 N CA -1.561 51.497 53.050 0.013 0.000 0.940 147 N CB 1.494 39.997 38.487 0.028 0.000 1.200 147 N HN 0.314 nan 8.380 nan 0.000 0.511 148 P HA -0.139 nan 4.420 nan 0.000 0.216 148 P C 0.410 177.896 177.300 0.311 0.000 1.150 148 P CA 1.297 64.563 63.100 0.277 0.000 0.843 148 P CB 0.133 31.930 31.700 0.162 0.000 0.787 149 D N -1.478 119.043 120.400 0.201 0.000 2.332 149 D HA 0.044 4.685 4.640 0.002 0.000 0.244 149 D C 1.129 177.546 176.300 0.196 0.000 1.136 149 D CA 0.541 54.648 54.000 0.178 0.000 0.884 149 D CB -1.117 39.745 40.800 0.104 0.000 0.906 149 D HN 0.211 nan 8.370 nan 0.000 0.520 150 G N 0.606 109.559 108.800 0.256 0.000 2.160 150 G HA2 -0.240 3.721 3.960 0.002 0.000 0.244 150 G HA3 -0.240 3.721 3.960 0.002 0.000 0.244 150 G C 0.284 175.244 174.900 0.101 0.000 1.022 150 G CA 0.543 45.777 45.100 0.222 0.000 0.741 150 G HN 0.795 nan 8.290 nan 0.000 0.508 151 T N -2.284 112.305 114.554 0.057 0.000 2.908 151 T HA 0.749 5.100 4.350 0.002 0.000 0.290 151 T C 0.073 174.764 174.700 -0.015 0.000 1.034 151 T CA -1.179 60.937 62.100 0.027 0.000 1.010 151 T CB 2.345 71.234 68.868 0.035 0.000 1.068 151 T HN 0.358 nan 8.240 nan 0.000 0.481 152 L N 1.884 123.098 121.223 -0.014 0.000 2.456 152 L HA 0.262 4.603 4.340 0.002 0.000 0.272 152 L C 0.962 177.815 176.870 -0.029 0.000 1.189 152 L CA 0.423 55.242 54.840 -0.035 0.000 0.846 152 L CB 0.099 42.148 42.059 -0.016 0.000 1.111 152 L HN 0.845 nan 8.230 nan 0.000 0.475 153 Q N 2.736 122.509 119.800 -0.046 0.000 2.844 153 Q HA 0.153 4.494 4.340 0.002 0.000 0.235 153 Q C 0.940 176.931 176.000 -0.014 0.000 1.336 153 Q CA -0.135 55.651 55.803 -0.028 0.000 1.026 153 Q CB 0.105 28.819 28.738 -0.039 0.000 1.513 153 Q HN 0.641 nan 8.270 nan 0.000 0.577 154 L N 1.583 122.806 121.223 0.000 0.000 2.187 154 L HA -0.228 4.113 4.340 0.002 0.000 0.213 154 L C 2.035 178.918 176.870 0.022 0.000 1.100 154 L CA 0.824 55.674 54.840 0.016 0.000 0.765 154 L CB -0.402 41.671 42.059 0.023 0.000 0.904 154 L HN 0.587 nan 8.230 nan 0.000 0.437 155 E N -0.264 119.944 120.200 0.014 0.000 2.267 155 E HA -0.205 4.146 4.350 0.002 0.000 0.197 155 E C 1.853 178.462 176.600 0.016 0.000 0.998 155 E CA 1.721 58.131 56.400 0.017 0.000 0.830 155 E CB -0.766 28.941 29.700 0.012 0.000 0.751 155 E HN 0.603 nan 8.360 nan 0.000 0.491 156 T N -1.347 113.210 114.554 0.005 0.000 3.113 156 T HA 0.066 4.417 4.350 0.002 0.000 0.256 156 T C 1.822 176.522 174.700 0.000 0.000 1.131 156 T CA -0.129 61.968 62.100 -0.005 0.000 1.074 156 T CB -0.126 68.726 68.868 -0.027 0.000 0.944 156 T HN -0.082 nan 8.240 nan 0.000 0.516 157 L N 2.175 123.417 121.223 0.032 0.000 2.013 157 L HA 0.051 4.392 4.340 0.002 0.000 0.212 157 L C -0.474 176.472 176.870 0.127 0.000 1.073 157 L CA 1.794 56.688 54.840 0.091 0.000 0.753 157 L CB -1.544 40.617 42.059 0.170 0.000 0.890 157 L HN 0.207 nan 8.230 nan 0.000 0.432 158 P HA -0.144 nan 4.420 nan 0.000 0.217 158 P C 1.257 178.590 177.300 0.054 0.000 1.148 158 P CA 1.824 64.982 63.100 0.096 0.000 0.828 158 P CB -0.231 31.511 31.700 0.069 0.000 0.783 159 T N -5.111 109.455 114.554 0.020 0.000 3.188 159 T HA 0.171 4.522 4.350 0.002 0.000 0.250 159 T C 1.076 175.748 174.700 -0.046 0.000 1.077 159 T CA 0.173 62.268 62.100 -0.008 0.000 0.967 159 T CB -0.450 68.411 68.868 -0.011 0.000 1.006 159 T HN -0.147 nan 8.240 nan 0.000 0.552 160 L N -1.022 120.156 121.223 -0.075 0.000 2.624 160 L HA 0.543 4.884 4.340 0.002 0.000 0.222 160 L C 0.018 176.747 176.870 -0.235 0.000 1.046 160 L CA 0.211 54.942 54.840 -0.182 0.000 0.872 160 L CB -0.102 41.793 42.059 -0.274 0.000 1.190 160 L HN 0.216 nan 8.230 nan 0.000 0.487 161 F N 1.999 121.847 119.950 -0.170 0.000 2.405 161 F HA 0.281 4.809 4.527 0.001 0.000 0.358 161 F C 0.675 176.210 175.800 -0.441 0.000 1.151 161 F CA -1.165 56.640 58.000 -0.324 0.000 1.161 161 F CB -0.227 38.524 39.000 -0.415 0.000 1.245 161 F HN 0.177 nan 8.300 nan 0.000 0.545 162 D N 0.887 121.230 120.400 -0.096 0.000 2.658 162 D HA 0.233 4.874 4.640 0.002 0.000 0.243 162 D C 0.715 177.007 176.300 -0.013 0.000 1.159 162 D CA -0.445 53.509 54.000 -0.077 0.000 1.084 162 D CB 0.293 41.078 40.800 -0.024 0.000 1.227 162 D HN 0.221 nan 8.370 nan 0.000 0.636 163 E N -0.673 119.555 120.200 0.047 0.000 2.152 163 E HA 0.014 4.365 4.350 0.002 0.000 0.192 163 E C 1.024 177.668 176.600 0.073 0.000 0.983 163 E CA 0.896 57.347 56.400 0.085 0.000 0.818 163 E CB -0.079 29.663 29.700 0.070 0.000 0.758 163 E HN 0.333 nan 8.360 nan 0.000 0.467 164 K N 0.687 121.115 120.400 0.046 0.000 2.469 164 K HA 0.127 4.448 4.320 0.002 0.000 0.201 164 K C -0.290 176.337 176.600 0.044 0.000 1.028 164 K CA 0.135 56.446 56.287 0.040 0.000 1.170 164 K CB 0.439 32.951 32.500 0.020 0.000 0.874 164 K HN -0.052 nan 8.250 nan 0.000 0.507 165 T N 1.949 116.546 114.554 0.071 0.000 2.782 165 T HA 0.164 4.515 4.350 0.002 0.000 0.298 165 T C 1.059 175.844 174.700 0.142 0.000 0.944 165 T CA -0.362 61.789 62.100 0.084 0.000 1.001 165 T CB 0.779 69.737 68.868 0.151 0.000 0.932 165 T HN 0.061 nan 8.240 nan 0.000 0.524 166 R N 1.784 122.356 120.500 0.119 0.000 2.062 166 R HA 0.189 4.530 4.340 0.002 0.000 0.229 166 R C 0.518 176.973 176.300 0.259 0.000 1.128 166 R CA 0.668 56.891 56.100 0.204 0.000 0.960 166 R CB -0.383 30.036 30.300 0.197 0.000 0.855 166 R HN 0.489 nan 8.270 nan 0.000 0.432 167 L N -0.546 120.743 121.223 0.109 0.000 2.424 167 L HA 0.475 4.816 4.340 0.002 0.000 0.258 167 L C -1.710 175.078 176.870 -0.136 0.000 0.995 167 L CA -0.636 54.188 54.840 -0.027 0.000 0.821 167 L CB 2.233 44.165 42.059 -0.212 0.000 1.383 167 L HN -0.158 nan 8.230 nan 0.000 0.410 168 L N 4.015 125.172 121.223 -0.109 0.000 2.343 168 L HA 0.812 5.153 4.340 0.002 0.000 0.278 168 L C -1.113 175.646 176.870 -0.185 0.000 0.996 168 L CA -0.319 54.450 54.840 -0.119 0.000 0.831 168 L CB 1.320 43.441 42.059 0.103 0.000 1.232 168 L HN 0.908 nan 8.230 nan 0.000 0.413 169 A N 6.198 128.847 122.820 -0.285 0.000 2.316 169 A HA 0.610 4.931 4.320 0.002 0.000 0.324 169 A C -0.802 176.740 177.584 -0.069 0.000 1.375 169 A CA -0.422 51.493 52.037 -0.203 0.000 0.882 169 A CB 0.555 19.334 19.000 -0.369 0.000 1.152 169 A HN 0.658 nan 8.150 nan 0.000 0.512 170 I N 1.328 121.891 120.570 -0.012 0.000 2.797 170 I HA 0.576 4.747 4.170 0.002 0.000 0.307 170 I C 0.432 176.576 176.117 0.044 0.000 1.033 170 I CA -0.003 61.306 61.300 0.015 0.000 1.071 170 I CB 2.440 40.448 38.000 0.014 0.000 1.255 170 I HN 0.458 nan 8.210 nan 0.000 0.445 171 T N 3.344 117.935 114.554 0.061 0.000 2.799 171 T HA 0.239 4.590 4.350 0.002 0.000 0.286 171 T C 0.980 175.761 174.700 0.135 0.000 0.973 171 T CA 0.256 62.404 62.100 0.080 0.000 1.035 171 T CB 0.313 69.229 68.868 0.081 0.000 0.932 171 T HN 0.711 nan 8.240 nan 0.000 0.469 172 H N 3.288 122.375 119.070 0.028 0.000 2.321 172 H HA 0.183 4.740 4.556 0.002 0.000 0.300 172 H C 0.167 175.538 175.328 0.071 0.000 1.087 172 H CA 0.925 57.018 56.048 0.074 0.000 1.319 172 H CB 0.391 30.220 29.762 0.111 0.000 1.379 172 H HN 0.324 nan 8.280 nan 0.000 0.501 173 V N 0.579 120.582 119.914 0.149 0.000 2.623 173 V HA 0.100 4.221 4.120 0.002 0.000 0.304 173 V C -0.350 175.778 176.094 0.058 0.000 1.054 173 V CA -0.779 61.561 62.300 0.067 0.000 0.882 173 V CB 1.666 33.477 31.823 -0.019 0.000 1.002 173 V HN 0.308 nan 8.190 nan 0.000 0.424 174 S N 3.121 118.857 115.700 0.061 0.000 2.568 174 S HA 0.062 4.533 4.470 0.002 0.000 0.282 174 S C 1.280 175.905 174.600 0.041 0.000 1.338 174 S CA 0.151 58.385 58.200 0.056 0.000 1.045 174 S CB 0.369 63.603 63.200 0.057 0.000 0.873 174 S HN 0.966 nan 8.310 nan 0.000 0.516 175 N N 3.529 122.257 118.700 0.047 0.000 2.336 175 N HA 0.000 4.741 4.740 0.002 0.000 0.189 175 N C 0.818 176.315 175.510 -0.022 0.000 1.113 175 N CA 0.365 53.434 53.050 0.032 0.000 0.858 175 N CB 0.038 38.570 38.487 0.076 0.000 0.970 175 N HN 0.370 nan 8.380 nan 0.000 0.471 176 V N 0.394 120.288 119.914 -0.033 0.000 2.950 176 V HA 0.160 4.281 4.120 0.002 0.000 0.231 176 V C 2.274 178.329 176.094 -0.064 0.000 1.205 176 V CA 0.137 62.366 62.300 -0.118 0.000 1.239 176 V CB -0.193 31.572 31.823 -0.097 0.000 1.050 176 V HN 0.022 nan 8.190 nan 0.000 0.498 177 L N 0.910 122.133 121.223 0.001 0.000 2.156 177 L HA 0.232 4.573 4.340 0.002 0.000 0.208 177 L C 1.891 178.778 176.870 0.028 0.000 1.095 177 L CA 1.408 56.271 54.840 0.038 0.000 0.770 177 L CB -0.593 41.516 42.059 0.084 0.000 0.914 177 L HN 0.645 nan 8.230 nan 0.000 0.439 178 G N -0.336 108.475 108.800 0.018 0.000 2.157 178 G HA2 -0.248 3.713 3.960 0.002 0.000 0.248 178 G HA3 -0.248 3.713 3.960 0.002 0.000 0.248 178 G C 0.357 175.269 174.900 0.021 0.000 0.979 178 G CA 0.250 45.353 45.100 0.005 0.000 0.650 178 G HN 0.266 nan 8.290 nan 0.000 0.529 179 T N 0.580 115.159 114.554 0.042 0.000 2.930 179 T HA 0.418 4.769 4.350 0.002 0.000 0.306 179 T C 0.215 174.955 174.700 0.067 0.000 1.045 179 T CA 0.763 62.895 62.100 0.054 0.000 1.134 179 T CB 1.586 70.491 68.868 0.063 0.000 0.961 179 T HN 0.457 nan 8.240 nan 0.000 0.545 180 E N 3.037 123.285 120.200 0.080 0.000 2.155 180 E HA 0.200 4.551 4.350 0.002 0.000 0.264 180 E C -0.537 176.140 176.600 0.128 0.000 0.886 180 E CA -0.861 55.615 56.400 0.127 0.000 0.752 180 E CB 0.526 30.311 29.700 0.142 0.000 1.133 180 E HN 0.465 nan 8.360 nan 0.000 0.414 181 N N 4.424 123.212 118.700 0.146 0.000 2.513 181 N HA 0.173 4.914 4.740 0.002 0.000 0.274 181 N C -2.136 173.427 175.510 0.089 0.000 1.189 181 N CA -1.397 51.713 53.050 0.100 0.000 0.975 181 N CB 0.844 39.379 38.487 0.080 0.000 1.157 181 N HN 0.462 nan 8.380 nan 0.000 0.465 182 P HA 0.059 nan 4.420 nan 0.000 0.235 182 P C 0.770 178.074 177.300 0.007 0.000 1.765 182 P CA -0.234 62.883 63.100 0.029 0.000 1.034 182 P CB 0.086 31.798 31.700 0.021 0.000 1.984 183 L N 2.186 123.403 121.223 -0.009 0.000 1.978 183 L HA -0.256 4.085 4.340 0.002 0.000 0.218 183 L C 2.776 179.610 176.870 -0.060 0.000 1.075 183 L CA 2.469 57.277 54.840 -0.053 0.000 0.767 183 L CB -1.874 40.098 42.059 -0.144 0.000 0.890 183 L HN 0.204 nan 8.230 nan 0.000 0.434 184 A N -0.495 122.289 122.820 -0.060 0.000 1.873 184 A HA -0.321 4.000 4.320 0.002 0.000 0.219 184 A C 2.119 179.668 177.584 -0.058 0.000 1.269 184 A CA 2.394 54.396 52.037 -0.058 0.000 0.671 184 A CB -0.857 18.117 19.000 -0.043 0.000 0.842 184 A HN 0.552 nan 8.150 nan 0.000 0.460 185 E N -0.291 119.885 120.200 -0.040 0.000 2.049 185 E HA -0.245 4.106 4.350 0.002 0.000 0.198 185 E C 2.170 178.742 176.600 -0.047 0.000 1.007 185 E CA 1.710 58.088 56.400 -0.036 0.000 0.809 185 E CB -0.688 29.002 29.700 -0.018 0.000 0.749 185 E HN 0.782 nan 8.360 nan 0.000 0.450 186 M N 0.289 119.870 119.600 -0.031 0.000 2.080 186 M HA -0.146 4.335 4.480 0.002 0.000 0.260 186 M C 2.601 178.849 176.300 -0.087 0.000 1.068 186 M CA 1.401 56.692 55.300 -0.015 0.000 1.109 186 M CB -0.518 32.097 32.600 0.025 0.000 1.342 186 M HN 0.034 nan 8.290 nan 0.000 0.405 187 I N -0.138 120.352 120.570 -0.134 0.000 2.151 187 I HA -0.313 3.858 4.170 0.002 0.000 0.243 187 I C 2.429 178.322 176.117 -0.373 0.000 1.080 187 I CA 1.547 62.671 61.300 -0.293 0.000 1.339 187 I CB -0.811 37.027 38.000 -0.270 0.000 1.039 187 I HN 0.354 nan 8.210 nan 0.000 0.409 188 T N 1.395 115.831 114.554 -0.197 0.000 2.570 188 T HA -0.258 4.093 4.350 0.002 0.000 0.266 188 T C 1.860 176.474 174.700 -0.144 0.000 1.071 188 T CA 1.940 63.971 62.100 -0.116 0.000 1.172 188 T CB -0.547 68.279 68.868 -0.071 0.000 0.864 188 T HN 0.215 nan 8.240 nan 0.000 0.421 189 L N 1.458 122.578 121.223 -0.171 0.000 2.081 189 L HA -0.030 4.311 4.340 0.002 0.000 0.212 189 L C 2.502 179.124 176.870 -0.413 0.000 1.080 189 L CA 2.043 56.742 54.840 -0.236 0.000 0.754 189 L CB -1.126 40.827 42.059 -0.177 0.000 0.893 189 L HN 0.258 nan 8.230 nan 0.000 0.433 190 A N -1.873 120.665 122.820 -0.470 0.000 1.968 190 A HA -0.194 4.127 4.320 0.002 0.000 0.217 190 A C 2.134 179.635 177.584 -0.138 0.000 1.169 190 A CA 1.554 53.273 52.037 -0.530 0.000 0.638 190 A CB -0.934 17.967 19.000 -0.165 0.000 0.812 190 A HN 0.727 nan 8.150 nan 0.000 0.446 191 H N -0.786 118.201 119.070 -0.139 0.000 2.428 191 H HA -0.035 4.522 4.556 0.001 0.000 0.296 191 H C 1.948 177.207 175.328 -0.116 0.000 1.062 191 H CA 0.959 56.957 56.048 -0.084 0.000 1.350 191 H CB 0.109 29.829 29.762 -0.069 0.000 1.403 191 H HN 0.589 nan 8.280 nan 0.000 0.533 192 Q N 0.057 119.806 119.800 -0.084 0.000 2.439 192 Q HA -0.118 4.223 4.340 0.002 0.000 0.211 192 Q C 0.694 176.497 176.000 -0.329 0.000 0.978 192 Q CA 0.743 56.410 55.803 -0.228 0.000 0.897 192 Q CB 0.256 28.787 28.738 -0.345 0.000 0.956 192 Q HN 0.685 nan 8.270 nan 0.000 0.483 193 H N -1.436 117.586 119.070 -0.081 0.000 2.594 193 H HA 0.185 4.742 4.556 0.002 0.000 0.279 193 H C 1.029 176.374 175.328 0.027 0.000 1.042 193 H CA 0.633 56.659 56.048 -0.036 0.000 1.177 193 H CB 1.151 30.873 29.762 -0.066 0.000 1.524 193 H HN 0.381 nan 8.280 nan 0.000 0.537 194 G N 1.310 110.178 108.800 0.114 0.000 2.160 194 G HA2 -0.245 3.716 3.960 0.002 0.000 0.251 194 G HA3 -0.245 3.716 3.960 0.002 0.000 0.251 194 G C 0.358 175.364 174.900 0.177 0.000 1.008 194 G CA 0.370 45.540 45.100 0.115 0.000 0.724 194 G HN 0.655 nan 8.290 nan 0.000 0.514 195 A N -0.844 122.107 122.820 0.218 0.000 2.295 195 A HA 0.851 5.172 4.320 0.002 0.000 0.318 195 A C 0.278 178.028 177.584 0.277 0.000 1.134 195 A CA -0.297 51.894 52.037 0.256 0.000 0.827 195 A CB 0.983 20.165 19.000 0.304 0.000 1.136 195 A HN 0.247 nan 8.150 nan 0.000 0.493 196 K N -0.066 120.482 120.400 0.245 0.000 2.095 196 K HA 0.653 4.974 4.320 0.002 0.000 0.252 196 K C -0.897 175.773 176.600 0.117 0.000 0.977 196 K CA -0.252 56.154 56.287 0.198 0.000 0.900 196 K CB 1.634 34.214 32.500 0.133 0.000 1.060 196 K HN 0.358 nan 8.250 nan 0.000 0.449 197 V N 2.888 122.880 119.914 0.129 0.000 2.588 197 V HA 0.447 4.568 4.120 0.002 0.000 0.304 197 V C -0.995 175.218 176.094 0.199 0.000 1.042 197 V CA -0.952 61.396 62.300 0.080 0.000 0.877 197 V CB 1.633 33.449 31.823 -0.013 0.000 0.996 197 V HN 0.585 nan 8.190 nan 0.000 0.425 198 L N 5.807 127.106 121.223 0.127 0.000 2.316 198 L HA 0.691 5.032 4.340 0.002 0.000 0.280 198 L C -0.918 176.015 176.870 0.106 0.000 1.006 198 L CA -0.371 54.581 54.840 0.185 0.000 0.836 198 L CB 1.492 43.561 42.059 0.018 0.000 1.221 198 L HN 0.473 nan 8.230 nan 0.000 0.418 199 V N 3.504 123.497 119.914 0.131 0.000 2.439 199 V HA 0.232 4.353 4.120 0.002 0.000 0.282 199 V C -0.280 175.719 176.094 -0.157 0.000 1.039 199 V CA -0.463 61.857 62.300 0.033 0.000 0.913 199 V CB 1.577 33.488 31.823 0.146 0.000 0.983 199 V HN 0.699 nan 8.190 nan 0.000 0.460 200 D N 3.935 124.270 120.400 -0.109 0.000 2.499 200 D HA 0.312 4.953 4.640 0.002 0.000 0.225 200 D C 0.754 176.956 176.300 -0.164 0.000 1.124 200 D CA -0.293 53.626 54.000 -0.135 0.000 0.938 200 D CB 0.854 41.643 40.800 -0.019 0.000 1.014 200 D HN 0.627 nan 8.370 nan 0.000 0.517 201 G N 2.266 110.832 108.800 -0.389 0.000 3.949 201 G HA2 0.378 4.339 3.960 0.002 0.000 0.295 201 G HA3 0.378 4.339 3.960 0.002 0.000 0.295 201 G C 1.051 175.917 174.900 -0.058 0.000 1.286 201 G CA 0.076 45.064 45.100 -0.186 0.000 1.171 201 G HN 0.505 nan 8.290 nan 0.000 0.586 202 A N 0.149 122.933 122.820 -0.061 0.000 2.014 202 A HA -0.005 4.316 4.320 0.002 0.000 0.218 202 A C 2.044 179.571 177.584 -0.095 0.000 1.163 202 A CA 1.599 53.609 52.037 -0.045 0.000 0.652 202 A CB 0.078 19.018 19.000 -0.100 0.000 0.808 202 A HN 0.464 nan 8.150 nan 0.000 0.449 203 Q N -1.369 118.375 119.800 -0.093 0.000 2.378 203 Q HA 0.409 4.750 4.340 0.002 0.000 0.216 203 Q C 1.667 177.569 176.000 -0.163 0.000 0.892 203 Q CA 1.037 56.775 55.803 -0.108 0.000 0.931 203 Q CB -0.136 28.585 28.738 -0.028 0.000 1.086 203 Q HN 0.473 nan 8.270 nan 0.000 0.528 204 A N -0.256 122.445 122.820 -0.198 0.000 1.871 204 A HA 0.012 4.333 4.320 0.002 0.000 0.211 204 A C 2.017 179.382 177.584 -0.366 0.000 1.207 204 A CA 1.110 52.920 52.037 -0.378 0.000 0.620 204 A CB -1.060 17.560 19.000 -0.632 0.000 0.860 204 A HN 0.435 nan 8.150 nan 0.000 0.450 205 V N -1.091 118.700 119.914 -0.205 0.000 2.418 205 V HA -0.329 3.792 4.120 0.002 0.000 0.258 205 V C 2.000 178.017 176.094 -0.130 0.000 1.088 205 V CA 2.355 64.550 62.300 -0.176 0.000 1.091 205 V CB -1.248 30.374 31.823 -0.335 0.000 0.669 205 V HN 0.729 nan 8.190 nan 0.000 0.461 206 M N -1.149 118.294 119.600 -0.261 0.000 2.419 206 M HA 0.279 4.760 4.480 0.002 0.000 0.252 206 M C 1.182 177.343 176.300 -0.232 0.000 1.143 206 M CA 0.967 56.152 55.300 -0.192 0.000 0.985 206 M CB -0.842 31.600 32.600 -0.264 0.000 1.489 206 M HN 0.461 nan 8.290 nan 0.000 0.484 207 H N 0.607 119.597 119.070 -0.134 0.000 2.885 207 H HA 0.318 4.875 4.556 0.002 0.000 0.260 207 H C -0.444 174.853 175.328 -0.051 0.000 0.985 207 H CA 0.816 56.792 56.048 -0.120 0.000 1.210 207 H CB 0.246 29.904 29.762 -0.174 0.000 1.466 207 H HN 0.746 nan 8.280 nan 0.000 0.493 208 H N -3.660 115.439 119.070 0.048 0.000 2.938 208 H HA 0.333 4.890 4.556 0.002 0.000 0.273 208 H C -3.293 171.996 175.328 -0.065 0.000 1.380 208 H CA -1.806 54.235 56.048 -0.012 0.000 1.314 208 H CB -0.074 29.679 29.762 -0.015 0.000 1.880 208 H HN -0.251 nan 8.280 nan 0.000 0.489 209 P HA 0.169 nan 4.420 nan 0.000 0.266 209 P C -0.696 176.649 177.300 0.075 0.000 1.186 209 P CA -0.129 62.956 63.100 -0.024 0.000 0.767 209 P CB 0.511 32.166 31.700 -0.076 0.000 0.820 210 V N 2.950 122.800 119.914 -0.107 0.000 2.577 210 V HA 0.293 4.414 4.120 0.002 0.000 0.303 210 V C -0.636 175.328 176.094 -0.218 0.000 1.042 210 V CA -0.260 61.986 62.300 -0.089 0.000 0.872 210 V CB 2.062 33.815 31.823 -0.116 0.000 0.998 210 V HN 0.477 nan 8.190 nan 0.000 0.423 211 D N 3.535 123.817 120.400 -0.197 0.000 2.446 211 D HA 0.248 4.889 4.640 0.002 0.000 0.251 211 D C 0.920 177.052 176.300 -0.279 0.000 1.137 211 D CA -0.344 53.522 54.000 -0.223 0.000 0.890 211 D CB 1.860 42.571 40.800 -0.149 0.000 1.071 211 D HN 0.344 nan 8.370 nan 0.000 0.528 212 V N 1.823 121.484 119.914 -0.421 0.000 2.720 212 V HA -0.217 3.904 4.120 0.002 0.000 0.256 212 V C 1.752 177.685 176.094 -0.267 0.000 1.082 212 V CA 1.285 63.292 62.300 -0.488 0.000 1.101 212 V CB -0.655 30.609 31.823 -0.931 0.000 0.693 212 V HN 0.440 nan 8.190 nan 0.000 0.479 213 Q N 0.830 120.511 119.800 -0.198 0.000 2.062 213 Q HA 0.058 4.399 4.340 0.002 0.000 0.196 213 Q C 2.590 178.544 176.000 -0.076 0.000 0.967 213 Q CA 1.487 57.233 55.803 -0.095 0.000 0.832 213 Q CB -0.381 28.312 28.738 -0.075 0.000 0.899 213 Q HN 0.708 nan 8.270 nan 0.000 0.442 214 A N 0.940 123.704 122.820 -0.094 0.000 1.908 214 A HA -0.197 4.124 4.320 0.002 0.000 0.218 214 A C 2.041 179.585 177.584 -0.068 0.000 1.181 214 A CA 1.381 53.373 52.037 -0.074 0.000 0.627 214 A CB -0.559 18.393 19.000 -0.081 0.000 0.818 214 A HN 0.227 nan 8.150 nan 0.000 0.445 215 L N -1.349 119.819 121.223 -0.092 0.000 2.109 215 L HA -0.021 4.320 4.340 0.002 0.000 0.207 215 L C 1.033 177.881 176.870 -0.038 0.000 1.086 215 L CA 1.571 56.362 54.840 -0.081 0.000 0.760 215 L CB -0.510 41.478 42.059 -0.119 0.000 0.910 215 L HN 0.602 nan 8.230 nan 0.000 0.437 216 D N -1.379 119.012 120.400 -0.014 0.000 2.835 216 D HA -0.183 4.458 4.640 0.002 0.000 0.230 216 D C 0.139 176.510 176.300 0.119 0.000 1.130 216 D CA 0.616 54.654 54.000 0.062 0.000 0.738 216 D CB -1.186 39.672 40.800 0.097 0.000 1.090 216 D HN 0.450 nan 8.370 nan 0.000 0.433 217 C N -1.163 118.185 119.300 0.080 0.000 2.534 217 C HA 0.555 5.016 4.460 0.002 0.000 0.385 217 C C 1.702 176.768 174.990 0.127 0.000 1.264 217 C CA -0.471 58.613 59.018 0.110 0.000 2.342 217 C CB 1.283 29.116 27.740 0.154 0.000 2.564 217 C HN 0.285 nan 8.230 nan 0.000 0.603 218 D N 0.018 120.422 120.400 0.006 0.000 2.305 218 D HA 0.140 4.781 4.640 0.002 0.000 0.206 218 D C -0.199 175.629 176.300 -0.786 0.000 0.974 218 D CA 1.208 54.971 54.000 -0.395 0.000 0.871 218 D CB 0.129 40.607 40.800 -0.536 0.000 0.947 218 D HN 0.629 nan 8.370 nan 0.000 0.516 219 F N -0.387 119.603 119.950 0.066 0.000 2.581 219 F HA 0.416 4.944 4.527 0.002 0.000 0.311 219 F C -0.892 175.074 175.800 0.276 0.000 1.113 219 F CA -1.276 56.770 58.000 0.077 0.000 0.935 219 F CB 1.826 40.784 39.000 -0.069 0.000 1.232 219 F HN -0.312 nan 8.300 nan 0.000 0.445 220 Y N 2.539 123.069 120.300 0.383 0.000 2.441 220 Y HA 0.719 5.270 4.550 0.002 0.000 0.334 220 Y C -1.505 174.559 175.900 0.274 0.000 1.061 220 Y CA -1.185 57.098 58.100 0.305 0.000 1.032 220 Y CB 1.910 40.533 38.460 0.272 0.000 1.266 220 Y HN 0.504 nan 8.280 nan 0.000 0.441 221 V N 3.279 123.150 119.914 -0.072 0.000 2.925 221 V HA 0.863 4.984 4.120 0.002 0.000 0.311 221 V C -1.322 174.791 176.094 0.030 0.000 1.104 221 V CA -1.183 61.118 62.300 0.003 0.000 0.954 221 V CB 1.805 33.595 31.823 -0.054 0.000 1.022 221 V HN 0.795 nan 8.190 nan 0.000 0.427 222 F N 0.035 119.959 119.950 -0.043 0.000 2.668 222 F HA 0.906 5.434 4.527 0.002 0.000 0.309 222 F C -0.589 175.186 175.800 -0.041 0.000 1.117 222 F CA -0.818 57.147 58.000 -0.060 0.000 0.951 222 F CB 1.418 40.422 39.000 0.007 0.000 1.323 222 F HN 0.450 nan 8.300 nan 0.000 0.451 223 S N 0.439 116.156 115.700 0.029 0.000 2.475 223 S HA 0.510 4.981 4.470 0.002 0.000 0.298 223 S C 0.802 175.390 174.600 -0.020 0.000 1.119 223 S CA -0.259 57.906 58.200 -0.058 0.000 1.085 223 S CB 1.528 64.692 63.200 -0.060 0.000 1.028 223 S HN 1.128 nan 8.310 nan 0.000 0.489 224 G N 1.205 110.008 108.800 0.004 0.000 2.421 224 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 224 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 224 G C 1.081 175.988 174.900 0.012 0.000 1.143 224 G CA 0.959 46.084 45.100 0.043 0.000 0.784 224 G HN 0.963 nan 8.290 nan 0.000 0.541 225 H N -0.243 118.834 119.070 0.012 0.000 2.518 225 H HA 0.175 4.732 4.556 0.002 0.000 0.289 225 H C 2.023 177.340 175.328 -0.017 0.000 1.051 225 H CA 1.409 57.462 56.048 0.008 0.000 1.280 225 H CB -0.017 29.753 29.762 0.014 0.000 1.380 225 H HN 0.321 nan 8.280 nan 0.000 0.566 226 K N -0.116 119.939 120.400 -0.575 0.000 2.367 226 K HA 0.120 4.441 4.320 0.002 0.000 0.194 226 K C 0.185 176.541 176.600 -0.406 0.000 1.027 226 K CA -0.004 56.011 56.287 -0.453 0.000 1.075 226 K CB 0.491 32.699 32.500 -0.488 0.000 0.845 226 K HN 0.205 nan 8.250 nan 0.000 0.529 227 L N 0.797 121.855 121.223 -0.275 0.000 3.036 227 L HA 0.143 4.484 4.340 0.002 0.000 0.237 227 L C -0.937 175.894 176.870 -0.065 0.000 1.319 227 L CA -0.093 54.612 54.840 -0.226 0.000 1.112 227 L CB -0.810 41.214 42.059 -0.058 0.000 1.480 227 L HN 0.182 nan 8.230 nan 0.000 0.506 228 Y N -1.773 118.573 120.300 0.076 0.000 4.324 228 Y HA -0.251 4.301 4.550 0.002 0.000 0.224 228 Y C 1.163 177.103 175.900 0.068 0.000 1.113 228 Y CA 0.732 58.916 58.100 0.141 0.000 1.887 228 Y CB -2.123 36.451 38.460 0.191 0.000 1.602 228 Y HN 0.414 nan 8.280 nan 0.000 0.654 229 G N -0.874 107.997 108.800 0.118 0.000 3.016 229 G HA2 0.726 4.687 3.960 0.002 0.000 0.270 229 G HA3 0.726 4.687 3.960 0.002 0.000 0.270 229 G C -2.648 172.303 174.900 0.086 0.000 1.352 229 G CA -1.552 43.598 45.100 0.085 0.000 1.060 229 G HN -0.030 nan 8.290 nan 0.000 0.538 230 P HA 0.192 nan 4.420 nan 0.000 0.274 230 P C 0.302 177.658 177.300 0.094 0.000 1.246 230 P CA 0.040 63.181 63.100 0.068 0.000 0.795 230 P CB 0.804 32.528 31.700 0.040 0.000 1.006 231 T N -4.025 110.574 114.554 0.076 0.000 2.849 231 T HA 0.471 4.822 4.350 0.002 0.000 0.284 231 T C 1.121 175.845 174.700 0.040 0.000 1.004 231 T CA 0.230 62.365 62.100 0.058 0.000 1.021 231 T CB 0.036 68.898 68.868 -0.011 0.000 1.013 231 T HN 0.803 nan 8.240 nan 0.000 0.527 232 G N 0.141 108.959 108.800 0.030 0.000 2.143 232 G HA2 -0.149 3.812 3.960 0.002 0.000 0.248 232 G HA3 -0.149 3.812 3.960 0.002 0.000 0.248 232 G C -0.244 174.672 174.900 0.027 0.000 0.991 232 G CA 0.284 45.400 45.100 0.026 0.000 0.689 232 G HN 1.137 nan 8.290 nan 0.000 0.522 233 I N 0.114 120.707 120.570 0.037 0.000 2.610 233 I HA 0.751 4.922 4.170 0.002 0.000 0.289 233 I C 0.149 176.277 176.117 0.019 0.000 1.163 233 I CA 0.083 61.394 61.300 0.018 0.000 1.044 233 I CB 1.651 39.637 38.000 -0.023 0.000 1.251 233 I HN 0.549 nan 8.210 nan 0.000 0.424 234 G N 6.851 115.652 108.800 0.003 0.000 2.798 234 G HA2 0.717 4.678 3.960 0.002 0.000 0.286 234 G HA3 0.717 4.678 3.960 0.002 0.000 0.286 234 G C -1.816 172.974 174.900 -0.183 0.000 1.389 234 G CA -0.537 44.484 45.100 -0.132 0.000 0.894 234 G HN 0.344 nan 8.290 nan 0.000 0.488 235 I N 0.784 121.034 120.570 -0.533 0.000 2.447 235 I HA 0.369 4.540 4.170 0.002 0.000 0.287 235 I C -1.105 174.826 176.117 -0.310 0.000 1.023 235 I CA -0.713 60.302 61.300 -0.475 0.000 1.083 235 I CB 1.444 39.013 38.000 -0.718 0.000 1.245 235 I HN 0.394 nan 8.210 nan 0.000 0.434 236 L N 8.786 129.932 121.223 -0.127 0.000 2.298 236 L HA 0.486 4.827 4.340 0.002 0.000 0.284 236 L C -1.305 175.595 176.870 0.051 0.000 1.013 236 L CA -0.338 54.489 54.840 -0.022 0.000 0.824 236 L CB 1.244 43.269 42.059 -0.057 0.000 1.221 236 L HN 0.469 nan 8.230 nan 0.000 0.418 237 Y N 5.558 125.893 120.300 0.058 0.000 2.330 237 Y HA 0.762 5.313 4.550 0.002 0.000 0.336 237 Y C -1.284 174.628 175.900 0.019 0.000 1.036 237 Y CA -0.642 57.485 58.100 0.045 0.000 1.125 237 Y CB 1.451 39.989 38.460 0.130 0.000 1.194 237 Y HN 0.439 nan 8.280 nan 0.000 0.469 238 V N 6.056 125.490 119.914 -0.800 0.000 2.760 238 V HA 0.300 4.421 4.120 0.002 0.000 0.309 238 V C -0.718 174.809 176.094 -0.945 0.000 1.077 238 V CA -1.632 60.208 62.300 -0.766 0.000 0.910 238 V CB 1.903 33.498 31.823 -0.380 0.000 1.008 238 V HN 0.700 nan 8.190 nan 0.000 0.424 239 K N 2.516 122.427 120.400 -0.815 0.000 2.472 239 K HA 0.016 4.337 4.320 0.002 0.000 0.280 239 K C 1.302 177.717 176.600 -0.308 0.000 1.028 239 K CA 0.217 56.209 56.287 -0.491 0.000 1.045 239 K CB 0.729 33.034 32.500 -0.325 0.000 0.902 239 K HN 0.838 nan 8.250 nan 0.000 0.478 240 E N 3.195 123.270 120.200 -0.209 0.000 2.108 240 E HA -0.339 4.012 4.350 0.002 0.000 0.203 240 E C 1.677 178.237 176.600 -0.067 0.000 1.022 240 E CA 1.874 58.206 56.400 -0.113 0.000 0.823 240 E CB 0.038 29.703 29.700 -0.058 0.000 0.744 240 E HN 0.760 nan 8.360 nan 0.000 0.456 241 A N 0.609 123.389 122.820 -0.067 0.000 1.917 241 A HA -0.194 4.127 4.320 0.002 0.000 0.219 241 A C 2.206 179.784 177.584 -0.010 0.000 1.182 241 A CA 1.536 53.555 52.037 -0.031 0.000 0.633 241 A CB -0.583 18.393 19.000 -0.041 0.000 0.819 241 A HN 0.322 nan 8.150 nan 0.000 0.448 242 L N -1.217 119.976 121.223 -0.050 0.000 2.068 242 L HA -0.029 4.312 4.340 0.002 0.000 0.204 242 L C 2.562 179.471 176.870 0.065 0.000 1.076 242 L CA 0.665 55.514 54.840 0.015 0.000 0.753 242 L CB -0.384 41.611 42.059 -0.105 0.000 0.910 242 L HN 0.382 nan 8.230 nan 0.000 0.439 243 L N -0.393 120.817 121.223 -0.022 0.000 2.013 243 L HA -0.277 4.064 4.340 0.002 0.000 0.212 243 L C 2.865 179.834 176.870 0.165 0.000 1.073 243 L CA 1.307 56.158 54.840 0.019 0.000 0.753 243 L CB -0.317 41.701 42.059 -0.069 0.000 0.890 243 L HN 0.415 nan 8.230 nan 0.000 0.432 244 Q N -0.372 119.498 119.800 0.118 0.000 2.181 244 Q HA -0.211 4.130 4.340 0.002 0.000 0.205 244 Q C 1.948 178.047 176.000 0.164 0.000 0.980 244 Q CA 1.264 57.152 55.803 0.142 0.000 0.862 244 Q CB -0.245 28.549 28.738 0.094 0.000 0.905 244 Q HN 0.541 nan 8.270 nan 0.000 0.429 245 E N -0.149 120.144 120.200 0.155 0.000 2.299 245 E HA 0.066 4.417 4.350 0.002 0.000 0.193 245 E C 0.593 177.309 176.600 0.193 0.000 0.998 245 E CA 0.111 56.602 56.400 0.152 0.000 0.851 245 E CB 0.007 29.782 29.700 0.125 0.000 0.795 245 E HN 0.407 nan 8.360 nan 0.000 0.492 246 M N 2.996 122.759 119.600 0.273 0.000 2.239 246 M HA 0.105 4.586 4.480 0.002 0.000 0.348 246 M C -2.102 174.430 176.300 0.386 0.000 1.239 246 M CA -1.206 54.302 55.300 0.347 0.000 1.114 246 M CB 0.417 33.246 32.600 0.381 0.000 1.641 246 M HN -0.229 nan 8.290 nan 0.000 0.453 247 P HA 0.321 nan 4.420 nan 0.000 0.281 247 P C -2.762 174.569 177.300 0.051 0.000 1.249 247 P CA -1.640 61.523 63.100 0.105 0.000 0.810 247 P CB 0.103 31.863 31.700 0.100 0.000 1.008 248 P HA -0.081 nan 4.420 nan 0.000 0.268 248 P C -0.089 177.197 177.300 -0.023 0.000 1.208 248 P CA 0.134 62.974 63.100 -0.433 0.000 0.777 248 P CB 0.751 31.849 31.700 -1.003 0.000 0.875 249 W N 3.254 124.514 121.300 -0.067 0.000 3.008 249 W HA 0.225 4.885 4.660 0.001 0.000 0.273 249 W C 0.405 176.883 176.519 -0.068 0.000 1.012 249 W CA 0.726 58.065 57.345 -0.011 0.000 1.885 249 W CB -0.503 29.004 29.460 0.079 0.000 1.150 249 W HN 0.309 nan 8.180 nan 0.000 0.564 250 E N 0.038 120.138 120.200 -0.167 0.000 2.313 250 E HA 0.456 4.807 4.350 0.002 0.000 0.272 250 E C -0.277 176.190 176.600 -0.223 0.000 1.038 250 E CA -0.142 56.050 56.400 -0.347 0.000 0.863 250 E CB 1.011 30.504 29.700 -0.345 0.000 1.060 250 E HN 0.131 nan 8.360 nan 0.000 0.402 251 G N 0.657 109.346 108.800 -0.185 0.000 2.482 251 G HA2 0.706 4.667 3.960 0.002 0.000 0.317 251 G HA3 0.706 4.667 3.960 0.002 0.000 0.317 251 G C -0.473 174.406 174.900 -0.036 0.000 1.241 251 G CA 0.022 45.053 45.100 -0.116 0.000 0.967 251 G HN 0.697 nan 8.290 nan 0.000 0.482 252 G N -0.660 108.155 108.800 0.025 0.000 2.367 252 G HA2 0.594 4.555 3.960 0.002 0.000 0.272 252 G HA3 0.594 4.555 3.960 0.002 0.000 0.272 252 G C 0.087 175.023 174.900 0.059 0.000 1.271 252 G CA 0.210 45.331 45.100 0.034 0.000 0.893 252 G HN 1.287 nan 8.290 nan 0.000 0.485 253 G N -1.325 107.495 108.800 0.034 0.000 2.599 253 G HA2 0.518 4.479 3.960 0.002 0.000 0.264 253 G HA3 0.518 4.479 3.960 0.002 0.000 0.264 253 G C 1.169 176.103 174.900 0.057 0.000 1.200 253 G CA 1.614 46.727 45.100 0.022 0.000 0.896 253 G HN 2.300 nan 8.290 nan 0.000 0.536 254 S N -0.833 114.901 115.700 0.056 0.000 2.025 254 S HA -0.329 4.142 4.470 0.002 0.000 0.231 254 S C 1.641 176.348 174.600 0.178 0.000 1.075 254 S CA 2.828 61.117 58.200 0.150 0.000 1.586 254 S CB -1.537 61.838 63.200 0.292 0.000 2.055 254 S HN 1.635 nan 8.310 nan 0.000 0.569 255 M N 0.842 120.534 119.600 0.155 0.000 2.431 255 M HA 0.535 5.016 4.480 0.002 0.000 0.237 255 M C 0.134 176.568 176.300 0.223 0.000 1.130 255 M CA -0.134 55.258 55.300 0.154 0.000 1.002 255 M CB -0.292 32.340 32.600 0.053 0.000 1.524 255 M HN 0.438 nan 8.290 nan 0.000 0.482 256 I N -2.209 118.492 120.570 0.218 0.000 2.707 256 I HA 0.917 5.088 4.170 0.002 0.000 0.309 256 I C 0.832 177.028 176.117 0.131 0.000 1.001 256 I CA -0.680 60.766 61.300 0.242 0.000 1.129 256 I CB 1.207 39.318 38.000 0.184 0.000 1.308 256 I HN 0.019 nan 8.210 nan 0.000 0.466 257 A N 2.328 125.195 122.820 0.080 0.000 1.920 257 A HA 0.468 4.789 4.320 0.002 0.000 0.209 257 A C 0.924 178.505 177.584 -0.005 0.000 1.229 257 A CA 1.325 53.381 52.037 0.031 0.000 0.671 257 A CB -0.450 18.558 19.000 0.013 0.000 0.886 257 A HN 0.968 nan 8.150 nan 0.000 0.461 258 T N -3.357 111.173 114.554 -0.040 0.000 3.012 258 T HA 0.555 4.906 4.350 0.002 0.000 0.330 258 T C -1.360 173.293 174.700 -0.078 0.000 1.321 258 T CA -0.561 61.509 62.100 -0.051 0.000 1.067 258 T CB 1.442 70.275 68.868 -0.058 0.000 1.235 258 T HN 0.322 nan 8.240 nan 0.000 0.479 259 V N 2.133 122.016 119.914 -0.052 0.000 2.444 259 V HA 0.799 4.920 4.120 0.002 0.000 0.294 259 V C -0.124 175.942 176.094 -0.047 0.000 1.022 259 V CA -0.584 61.684 62.300 -0.053 0.000 0.850 259 V CB 1.497 33.311 31.823 -0.016 0.000 0.992 259 V HN 1.108 nan 8.190 nan 0.000 0.426 260 S N 3.848 119.513 115.700 -0.059 0.000 2.594 260 S HA 0.526 4.997 4.470 0.002 0.000 0.296 260 S C 0.338 174.914 174.600 -0.039 0.000 1.124 260 S CA -0.528 57.645 58.200 -0.045 0.000 1.011 260 S CB 1.502 64.672 63.200 -0.051 0.000 1.016 260 S HN 0.508 nan 8.310 nan 0.000 0.485 261 L N 4.443 125.651 121.223 -0.026 0.000 2.275 261 L HA 0.057 4.398 4.340 0.002 0.000 0.215 261 L C 2.311 179.169 176.870 -0.020 0.000 1.119 261 L CA 1.952 56.780 54.840 -0.019 0.000 0.790 261 L CB -0.703 41.349 42.059 -0.012 0.000 0.919 261 L HN 0.848 nan 8.230 nan 0.000 0.443 262 S N -3.177 112.508 115.700 -0.024 0.000 2.564 262 S HA 0.104 4.575 4.470 0.002 0.000 0.231 262 S C 1.492 176.074 174.600 -0.030 0.000 1.067 262 S CA -0.295 57.891 58.200 -0.023 0.000 0.908 262 S CB 0.032 63.220 63.200 -0.019 0.000 0.809 262 S HN 0.255 nan 8.310 nan 0.000 0.491 263 E N 1.751 121.928 120.200 -0.039 0.000 2.442 263 E HA 0.353 4.704 4.350 0.002 0.000 0.195 263 E C 1.292 177.850 176.600 -0.070 0.000 1.030 263 E CA 0.688 57.059 56.400 -0.050 0.000 0.869 263 E CB 0.046 29.715 29.700 -0.052 0.000 0.857 263 E HN 0.662 nan 8.360 nan 0.000 0.505 264 G N 0.432 109.188 108.800 -0.074 0.000 2.660 264 G HA2 -0.193 3.768 3.960 0.002 0.000 0.247 264 G HA3 -0.193 3.768 3.960 0.002 0.000 0.247 264 G C -0.399 174.406 174.900 -0.158 0.000 1.328 264 G CA -0.310 44.728 45.100 -0.104 0.000 0.884 264 G HN 0.079 nan 8.290 nan 0.000 0.531 265 T N 0.770 115.165 114.554 -0.264 0.000 2.863 265 T HA 0.770 5.121 4.350 0.002 0.000 0.285 265 T C 0.334 174.601 174.700 -0.721 0.000 1.009 265 T CA 0.371 62.232 62.100 -0.399 0.000 0.989 265 T CB 1.620 70.270 68.868 -0.363 0.000 1.004 265 T HN 1.480 nan 8.240 nan 0.000 0.455 266 T N 0.104 114.304 114.554 -0.589 0.000 2.856 266 T HA 0.666 5.017 4.350 0.002 0.000 0.283 266 T C -0.513 173.898 174.700 -0.481 0.000 1.008 266 T CA -0.977 60.742 62.100 -0.636 0.000 0.997 266 T CB 0.888 69.583 68.868 -0.290 0.000 0.992 266 T HN 0.627 nan 8.240 nan 0.000 0.454 267 W N 0.833 122.131 121.300 -0.002 0.000 2.253 267 W HA 0.541 5.201 4.660 0.001 0.000 0.348 267 W C 1.322 177.846 176.519 0.008 0.000 1.229 267 W CA -0.996 56.344 57.345 -0.010 0.000 1.335 267 W CB 0.766 30.203 29.460 -0.038 0.000 1.165 267 W HN 0.757 nan 8.180 nan 0.000 0.631 268 T N 0.350 115.083 114.554 0.297 0.000 2.891 268 T HA 0.346 4.697 4.350 0.002 0.000 0.294 268 T C -0.304 174.528 174.700 0.220 0.000 1.065 268 T CA -0.713 61.513 62.100 0.209 0.000 0.936 268 T CB 0.414 69.405 68.868 0.204 0.000 1.415 268 T HN 0.437 nan 8.240 nan 0.000 0.572 269 K N 0.417 120.976 120.400 0.265 0.000 2.123 269 K HA 0.784 5.105 4.320 0.002 0.000 0.248 269 K C -0.305 176.485 176.600 0.318 0.000 0.969 269 K CA -1.016 55.432 56.287 0.269 0.000 0.882 269 K CB 1.315 33.977 32.500 0.271 0.000 1.080 269 K HN 0.578 nan 8.250 nan 0.000 0.441 270 A N 2.133 125.074 122.820 0.201 0.000 2.520 270 A HA 0.141 4.462 4.320 0.002 0.000 0.235 270 A C -1.475 175.991 177.584 -0.197 0.000 1.065 270 A CA -1.018 51.094 52.037 0.125 0.000 0.764 270 A CB -0.349 18.773 19.000 0.203 0.000 1.002 270 A HN 0.839 nan 8.150 nan 0.000 0.502 271 P HA -0.041 nan 4.420 nan 0.000 0.234 271 P C 1.048 178.254 177.300 -0.158 0.000 1.175 271 P CA 0.509 63.418 63.100 -0.318 0.000 0.801 271 P CB 0.010 31.405 31.700 -0.508 0.000 0.891 272 W N 1.050 122.436 121.300 0.143 0.000 2.336 272 W HA -0.083 4.578 4.660 0.001 0.000 0.277 272 W C 2.139 178.692 176.519 0.057 0.000 1.211 272 W CA 0.551 57.965 57.345 0.115 0.000 1.187 272 W CB -1.340 28.178 29.460 0.097 0.000 1.132 272 W HN 0.117 nan 8.180 nan 0.000 0.562 273 R N 0.239 120.813 120.500 0.123 0.000 2.148 273 R HA -0.140 4.201 4.340 0.002 0.000 0.227 273 R C 1.128 177.174 176.300 -0.423 0.000 1.103 273 R CA 1.056 57.046 56.100 -0.184 0.000 0.983 273 R CB -0.577 29.475 30.300 -0.414 0.000 0.874 273 R HN 0.102 nan 8.270 nan 0.000 0.451 274 F N 0.301 120.288 119.950 0.061 0.000 2.639 274 F HA 0.249 4.776 4.527 0.001 0.000 0.300 274 F C -0.160 175.693 175.800 0.089 0.000 1.109 274 F CA 0.075 58.111 58.000 0.060 0.000 1.335 274 F CB 0.573 39.602 39.000 0.048 0.000 1.014 274 F HN -0.185 nan 8.300 nan 0.000 0.537 275 E N 1.132 121.455 120.200 0.206 0.000 3.037 275 E HA 0.480 4.831 4.350 0.002 0.000 0.220 275 E C -0.472 176.238 176.600 0.183 0.000 1.142 275 E CA -0.414 56.114 56.400 0.213 0.000 0.888 275 E CB 1.065 30.918 29.700 0.255 0.000 1.329 275 E HN 0.134 nan 8.360 nan 0.000 0.409 276 A N 1.968 124.861 122.820 0.122 0.000 2.331 276 A HA 0.751 5.072 4.320 0.002 0.000 0.283 276 A C 0.813 178.460 177.584 0.104 0.000 1.142 276 A CA 0.524 52.615 52.037 0.091 0.000 0.812 276 A CB 0.453 19.461 19.000 0.013 0.000 1.074 276 A HN 0.644 nan 8.150 nan 0.000 0.497 277 G N 0.984 109.860 108.800 0.126 0.000 2.796 277 G HA2 -0.018 3.943 3.960 0.002 0.000 0.571 277 G HA3 -0.018 3.943 3.960 0.002 0.000 0.571 277 G C -0.009 175.036 174.900 0.243 0.000 1.370 277 G CA -0.348 44.828 45.100 0.128 0.000 0.856 277 G HN 1.299 nan 8.290 nan 0.000 0.538 278 T N 3.291 117.987 114.554 0.238 0.000 2.867 278 T HA 0.432 4.783 4.350 0.002 0.000 0.297 278 T C -1.073 173.727 174.700 0.167 0.000 0.989 278 T CA 0.427 62.715 62.100 0.313 0.000 1.159 278 T CB 0.620 69.631 68.868 0.239 0.000 0.928 278 T HN 0.598 nan 8.240 nan 0.000 0.538 279 P HA 0.185 nan 4.420 nan 0.000 0.282 279 P C 0.126 177.442 177.300 0.026 0.000 1.286 279 P CA -0.498 62.614 63.100 0.020 0.000 0.777 279 P CB 0.424 32.081 31.700 -0.071 0.000 1.184 280 N N -0.937 117.739 118.700 -0.040 0.000 2.920 280 N HA 0.050 4.791 4.740 0.002 0.000 0.310 280 N C 0.474 175.948 175.510 -0.059 0.000 1.384 280 N CA 0.059 53.104 53.050 -0.009 0.000 1.083 280 N CB -0.804 37.666 38.487 -0.029 0.000 1.389 280 N HN 0.159 nan 8.380 nan 0.000 0.521 281 T N -1.238 113.304 114.554 -0.020 0.000 2.635 281 T HA -0.256 4.095 4.350 0.002 0.000 0.265 281 T C 1.805 176.411 174.700 -0.157 0.000 1.058 281 T CA 2.053 64.108 62.100 -0.076 0.000 1.162 281 T CB -0.788 68.165 68.868 0.141 0.000 0.859 281 T HN 0.550 nan 8.240 nan 0.000 0.449 282 G N 0.623 109.440 108.800 0.029 0.000 2.422 282 G HA2 0.003 3.964 3.960 0.002 0.000 0.218 282 G HA3 0.003 3.964 3.960 0.002 0.000 0.218 282 G C 1.682 176.516 174.900 -0.110 0.000 1.146 282 G CA 0.993 46.025 45.100 -0.113 0.000 0.769 282 G HN 0.633 nan 8.290 nan 0.000 0.547 283 G N 0.831 109.596 108.800 -0.059 0.000 2.403 283 G HA2 -0.081 3.880 3.960 0.002 0.000 0.216 283 G HA3 -0.081 3.880 3.960 0.002 0.000 0.216 283 G C 1.744 176.563 174.900 -0.135 0.000 1.154 283 G CA 0.609 45.672 45.100 -0.062 0.000 0.784 283 G HN 0.433 nan 8.290 nan 0.000 0.538 284 I N 0.926 121.349 120.570 -0.244 0.000 2.179 284 I HA -0.151 4.020 4.170 0.002 0.000 0.242 284 I C 2.590 178.565 176.117 -0.236 0.000 1.088 284 I CA 0.624 61.727 61.300 -0.329 0.000 1.357 284 I CB -0.207 37.460 38.000 -0.555 0.000 1.051 284 I HN 0.058 nan 8.210 nan 0.000 0.409 285 I N 1.160 121.542 120.570 -0.315 0.000 2.151 285 I HA -0.245 3.926 4.170 0.002 0.000 0.243 285 I C 2.724 178.744 176.117 -0.162 0.000 1.080 285 I CA 2.064 63.176 61.300 -0.312 0.000 1.339 285 I CB -2.064 35.619 38.000 -0.528 0.000 1.039 285 I HN 0.266 nan 8.210 nan 0.000 0.409 286 G N 0.726 109.449 108.800 -0.128 0.000 2.422 286 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 286 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 286 G C 1.743 176.625 174.900 -0.029 0.000 1.146 286 G CA 0.549 45.615 45.100 -0.058 0.000 0.769 286 G HN 0.330 nan 8.290 nan 0.000 0.547 287 L N 1.661 122.864 121.223 -0.033 0.000 2.083 287 L HA 0.159 4.500 4.340 0.002 0.000 0.209 287 L C 2.736 179.616 176.870 0.016 0.000 1.083 287 L CA 2.214 57.058 54.840 0.006 0.000 0.752 287 L CB -1.005 41.069 42.059 0.025 0.000 0.899 287 L HN 0.149 nan 8.230 nan 0.000 0.433 288 G N -0.973 107.828 108.800 0.003 0.000 2.421 288 G HA2 -0.272 3.689 3.960 0.002 0.000 0.216 288 G HA3 -0.272 3.689 3.960 0.002 0.000 0.216 288 G C 1.620 176.540 174.900 0.034 0.000 1.171 288 G CA 0.905 46.018 45.100 0.023 0.000 0.775 288 G HN 0.640 nan 8.290 nan 0.000 0.543 289 A N 1.250 124.081 122.820 0.019 0.000 1.883 289 A HA 0.190 4.511 4.320 0.002 0.000 0.217 289 A C 2.850 180.482 177.584 0.081 0.000 1.186 289 A CA 2.522 54.584 52.037 0.042 0.000 0.624 289 A CB -0.928 18.078 19.000 0.011 0.000 0.822 289 A HN 0.848 nan 8.150 nan 0.000 0.444 290 A N -0.268 122.587 122.820 0.057 0.000 1.858 290 A HA -0.084 4.237 4.320 0.002 0.000 0.216 290 A C 2.201 179.862 177.584 0.127 0.000 1.190 290 A CA 1.552 53.645 52.037 0.094 0.000 0.617 290 A CB -0.736 18.311 19.000 0.078 0.000 0.827 290 A HN 0.478 nan 8.150 nan 0.000 0.443 291 L N -0.870 120.375 121.223 0.037 0.000 2.013 291 L HA -0.277 4.064 4.340 0.002 0.000 0.212 291 L C 2.754 179.714 176.870 0.150 0.000 1.073 291 L CA 2.183 57.012 54.840 -0.019 0.000 0.753 291 L CB -0.524 41.503 42.059 -0.053 0.000 0.890 291 L HN 0.641 nan 8.230 nan 0.000 0.432 292 E N -0.815 119.472 120.200 0.144 0.000 2.106 292 E HA -0.279 4.072 4.350 0.002 0.000 0.192 292 E C 2.173 178.874 176.600 0.168 0.000 0.984 292 E CA 1.188 57.676 56.400 0.148 0.000 0.806 292 E CB -0.150 29.616 29.700 0.110 0.000 0.750 292 E HN 0.449 nan 8.360 nan 0.000 0.458 293 Y N 0.524 120.863 120.300 0.066 0.000 2.163 293 Y HA -0.197 4.354 4.550 0.002 0.000 0.288 293 Y C 2.016 177.969 175.900 0.088 0.000 1.136 293 Y CA 1.534 59.667 58.100 0.055 0.000 1.147 293 Y CB -0.303 38.172 38.460 0.025 0.000 0.987 293 Y HN -0.097 nan 8.280 nan 0.000 0.509 294 V N -0.621 119.517 119.914 0.373 0.000 2.407 294 V HA -0.287 3.834 4.120 0.002 0.000 0.248 294 V C 2.379 178.596 176.094 0.204 0.000 1.055 294 V CA 2.108 64.595 62.300 0.312 0.000 1.049 294 V CB -0.913 31.149 31.823 0.399 0.000 0.662 294 V HN 0.398 nan 8.190 nan 0.000 0.455 295 S N 0.249 116.084 115.700 0.224 0.000 2.399 295 S HA -0.122 4.349 4.470 0.002 0.000 0.231 295 S C 2.214 176.844 174.600 0.050 0.000 1.022 295 S CA 1.243 59.531 58.200 0.146 0.000 0.983 295 S CB -0.415 62.888 63.200 0.170 0.000 0.803 295 S HN 0.655 nan 8.310 nan 0.000 0.480 296 A N 1.427 124.246 122.820 -0.001 0.000 1.933 296 A HA 0.014 4.335 4.320 0.002 0.000 0.218 296 A C 1.989 179.530 177.584 -0.071 0.000 1.175 296 A CA 1.075 53.073 52.037 -0.065 0.000 0.628 296 A CB -0.549 18.360 19.000 -0.152 0.000 0.814 296 A HN 0.485 nan 8.150 nan 0.000 0.444 297 L N -1.383 119.799 121.223 -0.069 0.000 2.341 297 L HA 0.229 4.570 4.340 0.002 0.000 0.214 297 L C 1.198 178.109 176.870 0.069 0.000 1.115 297 L CA 0.436 55.287 54.840 0.018 0.000 0.820 297 L CB -0.898 41.214 42.059 0.089 0.000 0.944 297 L HN 0.574 nan 8.230 nan 0.000 0.452 298 G N 0.845 109.674 108.800 0.049 0.000 3.445 298 G HA2 -0.190 3.771 3.960 0.002 0.000 0.680 298 G HA3 -0.190 3.771 3.960 0.002 0.000 0.680 298 G C 0.328 175.248 174.900 0.033 0.000 0.972 298 G CA -0.668 44.451 45.100 0.033 0.000 0.798 298 G HN -0.056 nan 8.290 nan 0.000 0.461 299 L N 1.683 122.917 121.223 0.019 0.000 2.197 299 L HA -0.127 4.214 4.340 0.002 0.000 0.215 299 L C 2.555 179.433 176.870 0.014 0.000 1.095 299 L CA 2.254 57.109 54.840 0.024 0.000 0.764 299 L CB -0.760 41.288 42.059 -0.018 0.000 0.897 299 L HN 0.732 nan 8.230 nan 0.000 0.436 300 N N -0.340 118.357 118.700 -0.004 0.000 2.216 300 N HA -0.118 4.623 4.740 0.002 0.000 0.183 300 N C 1.486 176.985 175.510 -0.018 0.000 1.017 300 N CA 0.776 53.819 53.050 -0.010 0.000 0.861 300 N CB -0.096 38.380 38.487 -0.019 0.000 0.986 300 N HN 0.475 nan 8.380 nan 0.000 0.428 301 N N 1.356 120.049 118.700 -0.011 0.000 2.142 301 N HA -0.009 4.732 4.740 0.002 0.000 0.186 301 N C 1.956 177.355 175.510 -0.184 0.000 1.023 301 N CA 0.621 53.658 53.050 -0.021 0.000 0.852 301 N CB -0.019 38.516 38.487 0.080 0.000 0.998 301 N HN 0.278 nan 8.380 nan 0.000 0.424 302 I N 1.440 121.894 120.570 -0.194 0.000 2.252 302 I HA -0.185 3.986 4.170 0.002 0.000 0.245 302 I C 2.464 178.486 176.117 -0.158 0.000 1.102 302 I CA 0.732 61.846 61.300 -0.310 0.000 1.385 302 I CB -0.388 37.560 38.000 -0.086 0.000 1.064 302 I HN 0.027 nan 8.210 nan 0.000 0.414 303 A N 0.298 123.088 122.820 -0.050 0.000 1.978 303 A HA -0.273 4.048 4.320 0.002 0.000 0.220 303 A C 2.300 179.853 177.584 -0.051 0.000 1.170 303 A CA 2.071 54.106 52.037 -0.005 0.000 0.636 303 A CB -0.578 18.448 19.000 0.044 0.000 0.810 303 A HN 0.538 nan 8.150 nan 0.000 0.448 304 E N -1.746 118.414 120.200 -0.065 0.000 2.033 304 E HA -0.177 4.174 4.350 0.002 0.000 0.189 304 E C 1.897 178.463 176.600 -0.057 0.000 0.979 304 E CA 0.981 57.353 56.400 -0.047 0.000 0.802 304 E CB -0.359 29.332 29.700 -0.016 0.000 0.763 304 E HN 0.638 nan 8.360 nan 0.000 0.449 305 Y N 1.936 122.104 120.300 -0.219 0.000 2.256 305 Y HA -0.206 4.345 4.550 0.002 0.000 0.288 305 Y C 1.745 177.562 175.900 -0.138 0.000 1.155 305 Y CA 2.023 60.005 58.100 -0.197 0.000 1.203 305 Y CB -0.045 38.132 38.460 -0.471 0.000 0.980 305 Y HN 0.128 nan 8.280 nan 0.000 0.530 306 E N -0.322 119.676 120.200 -0.337 0.000 2.028 306 E HA -0.274 4.077 4.350 0.002 0.000 0.190 306 E C 2.181 178.620 176.600 -0.269 0.000 0.984 306 E CA 1.127 57.323 56.400 -0.340 0.000 0.800 306 E CB -0.324 29.277 29.700 -0.165 0.000 0.758 306 E HN 0.588 nan 8.360 nan 0.000 0.448 307 Q N 0.912 120.610 119.800 -0.171 0.000 2.234 307 Q HA -0.203 4.138 4.340 0.002 0.000 0.206 307 Q C 1.976 177.927 176.000 -0.082 0.000 0.980 307 Q CA 1.123 56.860 55.803 -0.110 0.000 0.869 307 Q CB 0.019 28.714 28.738 -0.073 0.000 0.912 307 Q HN 0.168 nan 8.270 nan 0.000 0.436 308 N N 0.094 118.724 118.700 -0.117 0.000 2.148 308 N HA -0.135 4.606 4.740 0.002 0.000 0.186 308 N C 1.863 177.331 175.510 -0.069 0.000 1.031 308 N CA 0.928 53.951 53.050 -0.045 0.000 0.848 308 N CB -0.047 38.425 38.487 -0.024 0.000 1.005 308 N HN 0.293 nan 8.380 nan 0.000 0.427 309 L N 1.213 122.248 121.223 -0.313 0.000 2.191 309 L HA -0.078 4.263 4.340 0.002 0.000 0.212 309 L C 2.279 179.061 176.870 -0.148 0.000 1.103 309 L CA 1.304 55.917 54.840 -0.378 0.000 0.769 309 L CB -0.539 41.145 42.059 -0.625 0.000 0.908 309 L HN 0.186 nan 8.230 nan 0.000 0.438 310 M N -1.333 118.197 119.600 -0.117 0.000 2.123 310 M HA -0.163 4.318 4.480 0.002 0.000 0.263 310 M C 2.306 178.605 176.300 -0.002 0.000 1.069 310 M CA 1.984 57.245 55.300 -0.065 0.000 1.133 310 M CB -0.665 31.889 32.600 -0.077 0.000 1.356 310 M HN 0.465 nan 8.290 nan 0.000 0.415 311 H N -0.892 118.157 119.070 -0.034 0.000 2.352 311 H HA -0.213 4.344 4.556 0.002 0.000 0.299 311 H C 1.820 177.166 175.328 0.029 0.000 1.097 311 H CA 2.550 58.595 56.048 -0.005 0.000 1.311 311 H CB -0.620 29.150 29.762 0.013 0.000 1.377 311 H HN 0.558 nan 8.280 nan 0.000 0.504 312 Y N 0.643 120.868 120.300 -0.125 0.000 2.070 312 Y HA -0.216 4.335 4.550 0.002 0.000 0.280 312 Y C 2.670 178.475 175.900 -0.160 0.000 1.148 312 Y CA 2.093 60.116 58.100 -0.128 0.000 1.125 312 Y CB -1.140 37.323 38.460 0.005 0.000 0.975 312 Y HN 0.301 nan 8.280 nan 0.000 0.492 313 A N 0.746 123.467 122.820 -0.164 0.000 1.873 313 A HA -0.226 4.095 4.320 0.002 0.000 0.218 313 A C 2.417 179.831 177.584 -0.283 0.000 1.193 313 A CA 2.182 54.075 52.037 -0.240 0.000 0.629 313 A CB -1.325 17.613 19.000 -0.104 0.000 0.826 313 A HN 0.588 nan 8.150 nan 0.000 0.447 314 L N 0.183 121.271 121.223 -0.226 0.000 1.970 314 L HA -0.240 4.101 4.340 0.002 0.000 0.212 314 L C 3.159 179.874 176.870 -0.259 0.000 1.071 314 L CA 1.980 56.696 54.840 -0.206 0.000 0.751 314 L CB -0.795 41.182 42.059 -0.136 0.000 0.889 314 L HN 0.682 nan 8.230 nan 0.000 0.432 315 S N -0.753 114.739 115.700 -0.347 0.000 2.374 315 S HA -0.270 4.201 4.470 0.002 0.000 0.227 315 S C 1.904 176.326 174.600 -0.296 0.000 1.037 315 S CA 1.160 59.171 58.200 -0.316 0.000 1.024 315 S CB -0.480 62.488 63.200 -0.387 0.000 0.861 315 S HN 0.409 nan 8.310 nan 0.000 0.456 316 Q N 1.195 120.751 119.800 -0.407 0.000 2.124 316 Q HA 0.109 4.450 4.340 0.002 0.000 0.202 316 Q C 2.273 178.108 176.000 -0.276 0.000 0.977 316 Q CA 1.016 56.587 55.803 -0.386 0.000 0.850 316 Q CB -0.630 27.756 28.738 -0.588 0.000 0.901 316 Q HN 0.618 nan 8.270 nan 0.000 0.429 317 L N 0.879 121.941 121.223 -0.269 0.000 2.622 317 L HA -0.108 4.233 4.340 0.002 0.000 0.233 317 L C 1.866 178.614 176.870 -0.203 0.000 1.156 317 L CA 0.452 55.147 54.840 -0.242 0.000 0.866 317 L CB -0.192 41.712 42.059 -0.258 0.000 0.980 317 L HN 0.228 nan 8.230 nan 0.000 0.448 318 E N -0.224 119.867 120.200 -0.181 0.000 2.216 318 E HA -0.134 4.217 4.350 0.002 0.000 0.192 318 E C 2.097 178.617 176.600 -0.133 0.000 0.988 318 E CA 1.236 57.549 56.400 -0.145 0.000 0.834 318 E CB 0.060 29.684 29.700 -0.126 0.000 0.772 318 E HN 0.481 nan 8.360 nan 0.000 0.479 319 S N 0.306 115.924 115.700 -0.138 0.000 2.603 319 S HA 0.013 4.484 4.470 0.002 0.000 0.229 319 S C 0.785 175.308 174.600 -0.129 0.000 0.972 319 S CA -0.162 57.968 58.200 -0.117 0.000 0.935 319 S CB -0.015 63.122 63.200 -0.105 0.000 0.769 319 S HN -0.112 nan 8.310 nan 0.000 0.536 320 V N 4.966 124.785 119.914 -0.158 0.000 2.364 320 V HA 0.388 4.509 4.120 0.002 0.000 0.272 320 V C -2.034 173.930 176.094 -0.217 0.000 1.036 320 V CA -2.092 60.097 62.300 -0.185 0.000 0.880 320 V CB 1.013 32.716 31.823 -0.201 0.000 0.991 320 V HN 0.331 nan 8.190 nan 0.000 0.460 321 P HA 0.275 nan 4.420 nan 0.000 0.275 321 P C -0.313 176.754 177.300 -0.387 0.000 1.227 321 P CA 0.114 63.009 63.100 -0.342 0.000 0.781 321 P CB 0.970 32.430 31.700 -0.400 0.000 0.906 322 D N -1.457 118.825 120.400 -0.196 0.000 2.946 322 D HA -0.166 4.475 4.640 0.002 0.000 0.202 322 D C 0.231 176.496 176.300 -0.059 0.000 1.068 322 D CA 0.794 54.737 54.000 -0.095 0.000 1.011 322 D CB -1.506 39.274 40.800 -0.034 0.000 1.105 322 D HN 0.276 nan 8.370 nan 0.000 0.425 323 L N 1.106 122.270 121.223 -0.098 0.000 2.410 323 L HA 0.330 4.671 4.340 0.002 0.000 0.273 323 L C 0.122 176.954 176.870 -0.065 0.000 1.152 323 L CA 0.877 55.678 54.840 -0.065 0.000 0.855 323 L CB 0.952 42.923 42.059 -0.145 0.000 1.129 323 L HN -0.059 nan 8.230 nan 0.000 0.463 324 T N 6.539 121.076 114.554 -0.027 0.000 2.815 324 T HA 0.501 4.852 4.350 0.002 0.000 0.289 324 T C -0.150 174.403 174.700 -0.245 0.000 1.000 324 T CA -0.434 61.569 62.100 -0.161 0.000 0.958 324 T CB 0.602 69.359 68.868 -0.185 0.000 0.944 324 T HN 0.400 nan 8.240 nan 0.000 0.442 325 L N 3.087 124.137 121.223 -0.287 0.000 2.375 325 L HA 0.609 4.950 4.340 0.002 0.000 0.268 325 L C -0.950 175.630 176.870 -0.484 0.000 1.058 325 L CA -1.076 53.639 54.840 -0.209 0.000 0.803 325 L CB 0.914 42.922 42.059 -0.084 0.000 1.212 325 L HN 0.614 nan 8.230 nan 0.000 0.451 326 Y N -0.020 120.245 120.300 -0.059 0.000 2.391 326 Y HA 0.696 5.247 4.550 0.002 0.000 0.341 326 Y C 0.611 176.476 175.900 -0.058 0.000 0.965 326 Y CA -0.439 57.566 58.100 -0.158 0.000 1.067 326 Y CB 2.069 40.282 38.460 -0.413 0.000 1.199 326 Y HN 0.773 nan 8.280 nan 0.000 0.450 327 G N 3.014 111.905 108.800 0.152 0.000 2.462 327 G HA2 -0.023 3.938 3.960 0.002 0.000 0.685 327 G HA3 -0.023 3.938 3.960 0.002 0.000 0.685 327 G C -3.240 171.716 174.900 0.093 0.000 1.295 327 G CA -1.393 43.788 45.100 0.136 0.000 0.941 327 G HN 0.463 nan 8.290 nan 0.000 0.554 328 P HA 0.237 nan 4.420 nan 0.000 0.274 328 P C 0.259 177.579 177.300 0.033 0.000 1.246 328 P CA -0.108 63.024 63.100 0.053 0.000 0.795 328 P CB 1.026 32.756 31.700 0.050 0.000 1.006 329 Q N 0.678 120.494 119.800 0.026 0.000 2.123 329 Q HA -0.078 4.263 4.340 0.002 0.000 0.199 329 Q C 1.228 177.239 176.000 0.019 0.000 0.966 329 Q CA 1.509 57.324 55.803 0.019 0.000 0.845 329 Q CB -1.081 27.669 28.738 0.020 0.000 0.907 329 Q HN 0.691 nan 8.270 nan 0.000 0.439 330 N N 1.947 120.657 118.700 0.017 0.000 3.245 330 N HA 0.161 4.902 4.740 0.002 0.000 0.296 330 N C -0.019 175.495 175.510 0.007 0.000 1.254 330 N CA -0.249 52.806 53.050 0.009 0.000 1.190 330 N CB -0.453 38.038 38.487 0.007 0.000 1.460 330 N HN 0.231 nan 8.380 nan 0.000 0.538 331 R N -0.349 120.150 120.500 -0.000 0.000 2.532 331 R HA 0.787 5.128 4.340 0.002 0.000 0.272 331 R C -0.963 175.309 176.300 -0.046 0.000 1.032 331 R CA -0.719 55.375 56.100 -0.010 0.000 1.089 331 R CB 1.043 31.340 30.300 -0.005 0.000 1.098 331 R HN 0.270 nan 8.270 nan 0.000 0.526 332 L N 1.427 122.609 121.223 -0.069 0.000 2.404 332 L HA 0.438 4.779 4.340 0.002 0.000 0.272 332 L C 0.655 177.356 176.870 -0.283 0.000 0.980 332 L CA 0.947 55.689 54.840 -0.163 0.000 0.836 332 L CB 1.504 43.501 42.059 -0.103 0.000 1.238 332 L HN 1.035 nan 8.230 nan 0.000 0.408 333 G N 3.491 112.037 108.800 -0.424 0.000 2.550 333 G HA2 -0.221 3.740 3.960 0.002 0.000 0.233 333 G HA3 -0.221 3.740 3.960 0.002 0.000 0.233 333 G C 0.139 174.972 174.900 -0.112 0.000 1.170 333 G CA 0.560 45.408 45.100 -0.419 0.000 0.693 333 G HN 1.419 nan 8.290 nan 0.000 0.512 334 V N -1.288 118.586 119.914 -0.067 0.000 2.960 334 V HA 0.875 4.996 4.120 0.002 0.000 0.315 334 V C 0.049 176.136 176.094 -0.011 0.000 1.087 334 V CA -1.455 60.829 62.300 -0.027 0.000 0.982 334 V CB 2.174 33.977 31.823 -0.033 0.000 1.039 334 V HN 0.510 nan 8.190 nan 0.000 0.437 335 I N 2.420 123.005 120.570 0.025 0.000 2.468 335 I HA 0.692 4.863 4.170 0.002 0.000 0.284 335 I C 0.142 176.348 176.117 0.149 0.000 1.038 335 I CA -0.687 60.667 61.300 0.091 0.000 1.083 335 I CB 1.719 39.790 38.000 0.119 0.000 1.223 335 I HN 0.928 nan 8.210 nan 0.000 0.443 336 A N 7.432 130.324 122.820 0.120 0.000 2.274 336 A HA 0.887 5.208 4.320 0.002 0.000 0.309 336 A C -0.782 177.003 177.584 0.335 0.000 1.226 336 A CA -0.180 51.903 52.037 0.077 0.000 0.853 336 A CB 0.343 19.332 19.000 -0.019 0.000 1.146 336 A HN 0.669 nan 8.150 nan 0.000 0.518 337 F N 0.555 120.612 119.950 0.179 0.000 2.779 337 F HA 0.741 5.269 4.527 0.002 0.000 0.316 337 F C -1.153 174.798 175.800 0.251 0.000 1.164 337 F CA -1.286 56.858 58.000 0.240 0.000 0.924 337 F CB 1.255 40.304 39.000 0.081 0.000 1.348 337 F HN 0.373 nan 8.300 nan 0.000 0.467 338 N N 0.950 119.961 118.700 0.518 0.000 2.277 338 N HA 0.455 5.196 4.740 0.002 0.000 0.286 338 N C -2.107 173.631 175.510 0.380 0.000 1.140 338 N CA -0.529 52.732 53.050 0.352 0.000 0.799 338 N CB 3.068 41.745 38.487 0.316 0.000 1.596 338 N HN 0.825 nan 8.380 nan 0.000 0.473 339 L N 1.990 123.413 121.223 0.334 0.000 2.265 339 L HA 0.385 4.726 4.340 0.002 0.000 0.289 339 L C 1.393 178.416 176.870 0.255 0.000 1.033 339 L CA 0.145 55.163 54.840 0.296 0.000 0.814 339 L CB 0.310 42.566 42.059 0.329 0.000 1.203 339 L HN 0.859 nan 8.230 nan 0.000 0.423 340 G N 3.153 112.048 108.800 0.158 0.000 2.661 340 G HA2 -0.493 3.468 3.960 0.002 0.000 0.327 340 G HA3 -0.493 3.468 3.960 0.002 0.000 0.327 340 G C 0.628 175.520 174.900 -0.013 0.000 1.320 340 G CA 0.841 45.973 45.100 0.053 0.000 0.997 340 G HN 0.771 nan 8.290 nan 0.000 0.543 341 K N 0.433 120.713 120.400 -0.199 0.000 2.397 341 K HA 0.327 4.648 4.320 0.002 0.000 0.202 341 K C 0.834 177.377 176.600 -0.094 0.000 1.022 341 K CA 0.889 57.103 56.287 -0.122 0.000 1.141 341 K CB -0.208 32.219 32.500 -0.122 0.000 0.857 341 K HN 0.783 nan 8.250 nan 0.000 0.514 342 H N 1.171 120.316 119.070 0.126 0.000 2.722 342 H HA 0.142 4.699 4.556 0.002 0.000 0.328 342 H C -0.378 175.077 175.328 0.211 0.000 1.067 342 H CA -0.501 55.613 56.048 0.110 0.000 1.447 342 H CB 0.106 29.914 29.762 0.075 0.000 1.469 342 H HN 0.533 nan 8.280 nan 0.000 0.544 343 H N 1.101 120.291 119.070 0.200 0.000 3.001 343 H HA 0.015 4.572 4.556 0.002 0.000 0.334 343 H C 1.032 176.451 175.328 0.152 0.000 1.034 343 H CA -0.090 56.051 56.048 0.154 0.000 1.420 343 H CB 0.942 30.802 29.762 0.163 0.000 1.405 343 H HN 0.795 nan 8.280 nan 0.000 0.593 344 A N 4.053 127.006 122.820 0.221 0.000 1.978 344 A HA -0.274 4.047 4.320 0.002 0.000 0.220 344 A C 2.025 179.687 177.584 0.129 0.000 1.170 344 A CA 1.503 53.611 52.037 0.120 0.000 0.636 344 A CB -0.723 18.291 19.000 0.024 0.000 0.810 344 A HN 0.867 nan 8.150 nan 0.000 0.448 345 Y N 1.253 121.597 120.300 0.073 0.000 2.207 345 Y HA -0.223 4.328 4.550 0.002 0.000 0.287 345 Y C 1.749 177.690 175.900 0.068 0.000 1.156 345 Y CA 2.012 60.140 58.100 0.047 0.000 1.182 345 Y CB -0.118 38.372 38.460 0.051 0.000 0.979 345 Y HN 0.399 nan 8.280 nan 0.000 0.521 346 D N -0.864 119.540 120.400 0.005 0.000 2.137 346 D HA -0.119 4.522 4.640 0.002 0.000 0.202 346 D C 2.411 178.756 176.300 0.075 0.000 0.970 346 D CA 1.437 55.416 54.000 -0.036 0.000 0.837 346 D CB -0.347 40.526 40.800 0.120 0.000 0.981 346 D HN 0.322 nan 8.370 nan 0.000 0.475 347 V N 1.471 121.450 119.914 0.108 0.000 2.332 347 V HA -0.179 3.942 4.120 0.002 0.000 0.248 347 V C 2.584 178.735 176.094 0.096 0.000 1.055 347 V CA 2.117 64.496 62.300 0.132 0.000 1.038 347 V CB -1.022 30.902 31.823 0.169 0.000 0.651 347 V HN 0.239 nan 8.190 nan 0.000 0.450 348 G N -1.493 107.312 108.800 0.008 0.000 2.448 348 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 348 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 348 G C 1.878 176.711 174.900 -0.111 0.000 1.135 348 G CA 1.074 46.154 45.100 -0.032 0.000 0.784 348 G HN 0.473 nan 8.290 nan 0.000 0.543 349 S N -0.383 115.173 115.700 -0.239 0.000 2.368 349 S HA -0.006 4.465 4.470 0.002 0.000 0.224 349 S C 2.025 176.433 174.600 -0.319 0.000 1.029 349 S CA 0.779 58.764 58.200 -0.358 0.000 0.988 349 S CB -0.342 62.512 63.200 -0.576 0.000 0.838 349 S HN 0.321 nan 8.310 nan 0.000 0.462 350 F N 1.430 121.222 119.950 -0.264 0.000 2.186 350 F HA 0.115 4.643 4.527 0.002 0.000 0.299 350 F C 2.000 177.542 175.800 -0.430 0.000 1.090 350 F CA 0.863 58.640 58.000 -0.372 0.000 1.307 350 F CB -0.201 38.606 39.000 -0.320 0.000 1.019 350 F HN 0.171 nan 8.300 nan 0.000 0.489 351 L N -0.328 120.898 121.223 0.004 0.000 2.141 351 L HA -0.222 4.119 4.340 0.002 0.000 0.209 351 L C 2.045 178.941 176.870 0.043 0.000 1.094 351 L CA 1.578 56.468 54.840 0.084 0.000 0.763 351 L CB -0.585 41.556 42.059 0.136 0.000 0.908 351 L HN 0.123 nan 8.230 nan 0.000 0.437 352 D N 0.199 120.577 120.400 -0.038 0.000 2.144 352 D HA -0.238 4.403 4.640 0.002 0.000 0.200 352 D C 1.883 178.162 176.300 -0.036 0.000 0.978 352 D CA 1.236 55.218 54.000 -0.030 0.000 0.833 352 D CB -0.013 40.745 40.800 -0.070 0.000 0.961 352 D HN 0.110 nan 8.370 nan 0.000 0.470 353 N N -1.226 117.391 118.700 -0.138 0.000 2.289 353 N HA -0.159 4.582 4.740 0.002 0.000 0.184 353 N C 0.992 176.519 175.510 0.028 0.000 1.016 353 N CA 1.003 53.968 53.050 -0.143 0.000 0.872 353 N CB -0.243 38.048 38.487 -0.327 0.000 0.973 353 N HN 0.400 nan 8.380 nan 0.000 0.433 354 Y N -1.226 119.098 120.300 0.040 0.000 2.490 354 Y HA 0.189 4.740 4.550 0.002 0.000 0.281 354 Y C 1.426 177.351 175.900 0.043 0.000 1.174 354 Y CA -0.279 57.851 58.100 0.050 0.000 1.295 354 Y CB 0.350 38.849 38.460 0.066 0.000 1.062 354 Y HN 0.159 nan 8.280 nan 0.000 0.522 355 G N 1.708 110.614 108.800 0.178 0.000 2.171 355 G HA2 -0.283 3.678 3.960 0.002 0.000 0.238 355 G HA3 -0.283 3.678 3.960 0.002 0.000 0.238 355 G C -0.365 174.606 174.900 0.119 0.000 1.039 355 G CA -0.158 45.016 45.100 0.122 0.000 0.759 355 G HN 0.345 nan 8.290 nan 0.000 0.501 356 I N 0.705 121.347 120.570 0.121 0.000 2.436 356 I HA 0.614 4.785 4.170 0.002 0.000 0.289 356 I C 0.540 176.692 176.117 0.058 0.000 1.010 356 I CA -0.849 60.513 61.300 0.102 0.000 1.098 356 I CB 1.998 40.078 38.000 0.133 0.000 1.266 356 I HN 0.269 nan 8.210 nan 0.000 0.434 357 A N 6.948 129.777 122.820 0.016 0.000 2.276 357 A HA 0.791 5.112 4.320 0.002 0.000 0.300 357 A C -0.541 176.982 177.584 -0.102 0.000 1.235 357 A CA -0.291 51.708 52.037 -0.063 0.000 0.867 357 A CB 0.647 19.552 19.000 -0.159 0.000 1.137 357 A HN 0.486 nan 8.150 nan 0.000 0.527 358 V N 2.875 122.755 119.914 -0.057 0.000 3.087 358 V HA 0.490 4.611 4.120 0.002 0.000 0.306 358 V C -0.314 175.769 176.094 -0.017 0.000 1.187 358 V CA -1.009 61.274 62.300 -0.029 0.000 0.999 358 V CB 2.214 34.060 31.823 0.038 0.000 1.049 358 V HN 0.959 nan 8.190 nan 0.000 0.431 359 R N 1.523 122.033 120.500 0.016 0.000 2.486 359 R HA 0.769 5.110 4.340 0.002 0.000 0.286 359 R C -0.552 175.800 176.300 0.087 0.000 0.999 359 R CA -0.222 55.919 56.100 0.070 0.000 0.993 359 R CB 1.952 32.356 30.300 0.172 0.000 1.084 359 R HN 0.983 nan 8.270 nan 0.000 0.487 360 T N -1.444 113.099 114.554 -0.018 0.000 2.971 360 T HA 0.751 5.102 4.350 0.002 0.000 0.304 360 T C 0.132 174.677 174.700 -0.259 0.000 1.038 360 T CA -0.284 61.765 62.100 -0.084 0.000 1.007 360 T CB 2.289 71.148 68.868 -0.015 0.000 1.055 360 T HN 0.810 nan 8.240 nan 0.000 0.451 361 G N 2.349 110.902 108.800 -0.412 0.000 2.291 361 G HA2 0.206 4.167 3.960 0.002 0.000 0.249 361 G HA3 0.206 4.167 3.960 0.002 0.000 0.249 361 G C -0.192 174.338 174.900 -0.617 0.000 1.340 361 G CA 0.197 44.986 45.100 -0.519 0.000 1.017 361 G HN 1.273 nan 8.290 nan 0.000 0.470 362 H N -1.116 117.716 119.070 -0.396 0.000 2.551 362 H HA 0.339 4.896 4.556 0.002 0.000 0.271 362 H C 1.090 176.276 175.328 -0.237 0.000 0.984 362 H CA 0.722 56.618 56.048 -0.254 0.000 1.164 362 H CB -0.493 29.196 29.762 -0.121 0.000 1.437 362 H HN 0.785 nan 8.280 nan 0.000 0.550 363 H N -0.760 118.324 119.070 0.023 0.000 2.776 363 H HA -0.186 4.371 4.556 0.002 0.000 0.300 363 H C 0.148 175.436 175.328 -0.066 0.000 1.161 363 H CA 0.674 56.724 56.048 0.002 0.000 1.147 363 H CB -2.357 27.392 29.762 -0.021 0.000 1.366 363 H HN 0.661 nan 8.280 nan 0.000 0.397 364 C N -1.142 118.181 119.300 0.039 0.000 4.350 364 C HA -0.053 4.408 4.460 0.002 0.000 0.302 364 C C 1.333 175.514 174.990 -1.348 0.000 1.390 364 C CA 0.987 59.572 59.018 -0.723 0.000 2.016 364 C CB -2.157 25.205 27.740 -0.630 0.000 1.271 364 C HN 1.042 nan 8.230 nan 0.000 0.760 365 A N -1.327 121.024 122.820 -0.781 0.000 3.448 365 A HA 0.578 4.899 4.320 0.002 0.000 0.232 365 A C 0.653 178.195 177.584 -0.069 0.000 1.018 365 A CA 0.049 51.868 52.037 -0.364 0.000 0.996 365 A CB 0.082 19.018 19.000 -0.106 0.000 1.283 365 A HN 0.405 nan 8.150 nan 0.000 0.586 366 M N 0.117 119.753 119.600 0.060 0.000 2.080 366 M HA -0.084 4.397 4.480 0.002 0.000 0.260 366 M C -0.730 175.613 176.300 0.071 0.000 1.068 366 M CA 2.281 57.605 55.300 0.039 0.000 1.109 366 M CB -0.996 31.588 32.600 -0.026 0.000 1.342 366 M HN 0.330 nan 8.290 nan 0.000 0.405 367 P HA -0.183 nan 4.420 nan 0.000 0.217 367 P C 1.441 178.803 177.300 0.103 0.000 1.148 367 P CA 1.069 64.211 63.100 0.069 0.000 0.828 367 P CB -0.081 31.653 31.700 0.056 0.000 0.783 368 L N -2.067 119.226 121.223 0.117 0.000 2.131 368 L HA -0.036 4.305 4.340 0.002 0.000 0.206 368 L C 2.023 179.061 176.870 0.280 0.000 1.087 368 L CA 1.860 56.812 54.840 0.186 0.000 0.767 368 L CB -0.988 41.165 42.059 0.156 0.000 0.917 368 L HN -0.125 nan 8.230 nan 0.000 0.441 369 M N -0.508 119.198 119.600 0.177 0.000 2.132 369 M HA -0.054 4.427 4.480 0.002 0.000 0.263 369 M C 2.381 178.774 176.300 0.155 0.000 1.065 369 M CA 1.593 56.981 55.300 0.148 0.000 1.122 369 M CB -1.583 31.066 32.600 0.082 0.000 1.365 369 M HN 0.420 nan 8.290 nan 0.000 0.411 370 A N -0.924 121.968 122.820 0.120 0.000 2.015 370 A HA -0.200 4.121 4.320 0.002 0.000 0.219 370 A C 2.074 179.707 177.584 0.081 0.000 1.163 370 A CA 1.071 53.156 52.037 0.081 0.000 0.646 370 A CB -1.036 17.999 19.000 0.058 0.000 0.806 370 A HN 0.522 nan 8.150 nan 0.000 0.448 371 Y N -0.852 119.443 120.300 -0.009 0.000 2.242 371 Y HA -0.181 4.370 4.550 0.002 0.000 0.291 371 Y C 1.413 177.189 175.900 -0.207 0.000 1.137 371 Y CA 1.504 59.521 58.100 -0.138 0.000 1.181 371 Y CB -0.309 38.011 38.460 -0.233 0.000 0.989 371 Y HN 0.393 nan 8.280 nan 0.000 0.527 372 Y N 0.428 120.678 120.300 -0.083 0.000 2.468 372 Y HA 0.138 4.689 4.550 0.002 0.000 0.268 372 Y C 0.672 176.535 175.900 -0.061 0.000 1.177 372 Y CA 0.233 58.269 58.100 -0.106 0.000 1.265 372 Y CB -0.475 38.006 38.460 0.036 0.000 1.103 372 Y HN 0.138 nan 8.280 nan 0.000 0.522 373 N N -1.139 117.586 118.700 0.042 0.000 2.713 373 N HA -0.181 4.560 4.740 0.002 0.000 0.251 373 N C -1.021 174.520 175.510 0.052 0.000 1.117 373 N CA 0.854 53.922 53.050 0.029 0.000 0.770 373 N CB -1.409 37.082 38.487 0.006 0.000 1.137 373 N HN 0.047 nan 8.380 nan 0.000 0.566 374 V N 0.941 120.897 119.914 0.071 0.000 2.532 374 V HA 0.325 4.446 4.120 0.002 0.000 0.295 374 V C -1.036 175.060 176.094 0.004 0.000 1.041 374 V CA -1.074 61.244 62.300 0.029 0.000 0.926 374 V CB 1.807 33.613 31.823 -0.028 0.000 0.992 374 V HN -0.024 nan 8.190 nan 0.000 0.457 375 P HA 0.216 nan 4.420 nan 0.000 0.235 375 P C 0.015 177.299 177.300 -0.027 0.000 1.177 375 P CA 0.719 63.804 63.100 -0.024 0.000 0.785 375 P CB 0.802 32.464 31.700 -0.062 0.000 0.885 376 A N -0.650 122.141 122.820 -0.049 0.000 2.517 376 A HA 0.626 4.947 4.320 0.002 0.000 0.296 376 A C -1.105 176.425 177.584 -0.090 0.000 0.983 376 A CA -0.724 51.268 52.037 -0.074 0.000 0.634 376 A CB 0.236 19.174 19.000 -0.103 0.000 1.341 376 A HN 0.045 nan 8.150 nan 0.000 0.438 377 M N -0.611 118.940 119.600 -0.081 0.000 2.779 377 M HA 0.759 5.240 4.480 0.002 0.000 0.277 377 M C -0.647 175.619 176.300 -0.057 0.000 1.284 377 M CA -0.731 54.503 55.300 -0.110 0.000 0.801 377 M CB 1.523 33.954 32.600 -0.281 0.000 1.712 377 M HN 0.632 nan 8.290 nan 0.000 0.453 378 C N 0.815 119.914 119.300 -0.334 0.000 2.364 378 C HA 0.756 5.217 4.460 0.002 0.000 0.356 378 C C 0.128 174.830 174.990 -0.479 0.000 1.201 378 C CA -0.412 58.295 59.018 -0.518 0.000 2.227 378 C CB 1.031 28.027 27.740 -1.240 0.000 2.387 378 C HN 0.855 nan 8.230 nan 0.000 0.546 379 R N 1.224 121.569 120.500 -0.259 0.000 2.631 379 R HA 0.519 4.860 4.340 0.002 0.000 0.289 379 R C -0.936 175.341 176.300 -0.038 0.000 1.303 379 R CA -0.021 55.962 56.100 -0.195 0.000 0.989 379 R CB 0.781 30.828 30.300 -0.422 0.000 1.208 379 R HN 0.924 nan 8.270 nan 0.000 0.461 380 A N 2.474 125.350 122.820 0.094 0.000 2.328 380 A HA 0.560 4.881 4.320 0.002 0.000 0.284 380 A C -0.483 177.132 177.584 0.051 0.000 1.160 380 A CA -0.362 51.742 52.037 0.111 0.000 0.818 380 A CB 1.011 20.140 19.000 0.214 0.000 1.087 380 A HN 0.651 nan 8.150 nan 0.000 0.504 381 S N 1.851 117.568 115.700 0.027 0.000 2.501 381 S HA 0.656 5.127 4.470 0.002 0.000 0.301 381 S C -0.587 174.043 174.600 0.050 0.000 1.096 381 S CA -0.524 57.695 58.200 0.032 0.000 1.063 381 S CB 1.107 64.331 63.200 0.041 0.000 1.042 381 S HN 0.552 nan 8.310 nan 0.000 0.494 382 L N 2.466 123.706 121.223 0.029 0.000 2.298 382 L HA 0.762 5.103 4.340 0.002 0.000 0.284 382 L C 0.157 177.046 176.870 0.032 0.000 1.013 382 L CA -0.478 54.373 54.840 0.018 0.000 0.824 382 L CB 1.288 43.318 42.059 -0.049 0.000 1.221 382 L HN 0.812 nan 8.230 nan 0.000 0.418 383 A N 3.638 126.479 122.820 0.035 0.000 2.344 383 A HA 0.605 4.926 4.320 0.002 0.000 0.307 383 A C 0.886 178.448 177.584 -0.037 0.000 1.151 383 A CA -0.772 51.243 52.037 -0.038 0.000 0.842 383 A CB 1.378 20.202 19.000 -0.292 0.000 1.350 383 A HN 0.885 nan 8.150 nan 0.000 0.459 384 M N -0.512 119.069 119.600 -0.031 0.000 2.195 384 M HA -0.168 4.313 4.480 0.002 0.000 0.260 384 M C 1.346 177.812 176.300 0.277 0.000 1.066 384 M CA 2.482 57.886 55.300 0.174 0.000 1.089 384 M CB -0.950 31.736 32.600 0.144 0.000 1.377 384 M HN 0.822 nan 8.290 nan 0.000 0.411 385 Y N 0.138 120.521 120.300 0.139 0.000 2.529 385 Y HA 0.427 4.978 4.550 0.002 0.000 0.290 385 Y C -0.242 175.726 175.900 0.113 0.000 1.177 385 Y CA -1.359 56.751 58.100 0.016 0.000 1.305 385 Y CB -1.972 36.258 38.460 -0.383 0.000 1.047 385 Y HN 0.300 nan 8.280 nan 0.000 0.522 386 N N 0.903 119.857 118.700 0.423 0.000 2.530 386 N HA 0.348 5.089 4.740 0.002 0.000 0.277 386 N C 0.066 175.768 175.510 0.321 0.000 1.168 386 N CA 0.142 53.395 53.050 0.339 0.000 0.979 386 N CB 0.867 39.500 38.487 0.243 0.000 1.141 386 N HN 0.370 nan 8.380 nan 0.000 0.459 387 T N -2.455 112.242 114.554 0.239 0.000 2.927 387 T HA 0.273 4.624 4.350 0.002 0.000 0.286 387 T C 0.846 175.627 174.700 0.136 0.000 1.040 387 T CA -0.621 61.621 62.100 0.237 0.000 1.010 387 T CB 1.162 70.159 68.868 0.214 0.000 1.177 387 T HN 0.419 nan 8.240 nan 0.000 0.546 388 H N 0.018 119.140 119.070 0.087 0.000 2.321 388 H HA -0.083 4.474 4.556 0.002 0.000 0.300 388 H C 2.109 177.502 175.328 0.108 0.000 1.087 388 H CA 2.254 58.299 56.048 -0.004 0.000 1.319 388 H CB 0.081 29.675 29.762 -0.280 0.000 1.379 388 H HN 0.902 nan 8.280 nan 0.000 0.501 389 E N 1.246 121.570 120.200 0.208 0.000 2.097 389 E HA -0.211 4.139 4.350 0.002 0.000 0.196 389 E C 1.857 178.539 176.600 0.137 0.000 1.000 389 E CA 1.358 57.849 56.400 0.151 0.000 0.804 389 E CB 0.060 29.825 29.700 0.109 0.000 0.740 389 E HN 0.536 nan 8.360 nan 0.000 0.454 390 E N -0.308 119.973 120.200 0.135 0.000 2.110 390 E HA -0.160 4.191 4.350 0.002 0.000 0.193 390 E C 2.143 178.809 176.600 0.110 0.000 0.988 390 E CA 1.185 57.656 56.400 0.117 0.000 0.804 390 E CB 0.148 29.925 29.700 0.127 0.000 0.745 390 E HN 0.162 nan 8.360 nan 0.000 0.458 391 V N 1.909 121.905 119.914 0.137 0.000 2.295 391 V HA -0.259 3.862 4.120 0.002 0.000 0.246 391 V C 1.703 177.850 176.094 0.089 0.000 1.049 391 V CA 1.924 64.295 62.300 0.119 0.000 1.024 391 V CB -0.404 31.549 31.823 0.216 0.000 0.648 391 V HN 0.252 nan 8.190 nan 0.000 0.447 392 D N -0.191 120.298 120.400 0.149 0.000 2.097 392 D HA -0.200 4.441 4.640 0.002 0.000 0.195 392 D C 2.281 178.603 176.300 0.035 0.000 0.989 392 D CA 1.376 55.429 54.000 0.088 0.000 0.827 392 D CB -0.268 40.608 40.800 0.127 0.000 0.966 392 D HN 0.274 nan 8.370 nan 0.000 0.456 393 R N 0.273 120.803 120.500 0.049 0.000 2.103 393 R HA -0.175 4.166 4.340 0.002 0.000 0.242 393 R C 2.279 178.593 176.300 0.023 0.000 1.142 393 R CA 0.943 57.058 56.100 0.025 0.000 0.960 393 R CB -0.452 29.877 30.300 0.047 0.000 0.858 393 R HN 0.147 nan 8.270 nan 0.000 0.439 394 L N -0.187 121.057 121.223 0.035 0.000 1.988 394 L HA -0.112 4.229 4.340 0.002 0.000 0.207 394 L C 1.983 178.842 176.870 -0.018 0.000 1.071 394 L CA 1.675 56.533 54.840 0.031 0.000 0.744 394 L CB -0.777 41.294 42.059 0.020 0.000 0.893 394 L HN 0.024 nan 8.230 nan 0.000 0.433 395 V N 0.021 119.899 119.914 -0.059 0.000 2.250 395 V HA -0.385 3.736 4.120 0.002 0.000 0.250 395 V C 2.525 178.578 176.094 -0.068 0.000 1.060 395 V CA 2.500 64.740 62.300 -0.099 0.000 1.030 395 V CB -1.417 30.336 31.823 -0.116 0.000 0.643 395 V HN 0.625 nan 8.190 nan 0.000 0.445 396 T N 0.377 114.901 114.554 -0.050 0.000 2.622 396 T HA -0.174 4.177 4.350 0.002 0.000 0.266 396 T C 1.885 176.556 174.700 -0.048 0.000 1.047 396 T CA 1.816 63.883 62.100 -0.054 0.000 1.159 396 T CB -0.914 67.914 68.868 -0.065 0.000 0.863 396 T HN 0.646 nan 8.240 nan 0.000 0.422 397 G N 0.885 109.660 108.800 -0.041 0.000 2.462 397 G HA2 -0.150 3.811 3.960 0.002 0.000 0.220 397 G HA3 -0.150 3.811 3.960 0.002 0.000 0.220 397 G C 1.470 176.460 174.900 0.150 0.000 1.121 397 G CA 0.491 45.620 45.100 0.047 0.000 0.758 397 G HN 0.331 nan 8.290 nan 0.000 0.559 398 L N 0.095 121.356 121.223 0.064 0.000 2.109 398 L HA 0.058 4.399 4.340 0.002 0.000 0.207 398 L C 2.956 179.839 176.870 0.022 0.000 1.086 398 L CA 1.517 56.379 54.840 0.036 0.000 0.760 398 L CB -0.520 41.504 42.059 -0.059 0.000 0.910 398 L HN 0.299 nan 8.230 nan 0.000 0.437 399 Q N -1.489 118.311 119.800 -0.000 0.000 2.123 399 Q HA -0.195 4.146 4.340 0.002 0.000 0.199 399 Q C 2.295 178.325 176.000 0.052 0.000 0.966 399 Q CA 1.036 56.849 55.803 0.016 0.000 0.845 399 Q CB -0.016 28.713 28.738 -0.016 0.000 0.907 399 Q HN 0.274 nan 8.270 nan 0.000 0.439 400 R N 0.945 121.464 120.500 0.032 0.000 2.073 400 R HA -0.084 4.257 4.340 0.002 0.000 0.234 400 R C 2.017 178.305 176.300 -0.021 0.000 1.134 400 R CA 1.306 57.423 56.100 0.030 0.000 0.952 400 R CB -0.279 30.063 30.300 0.071 0.000 0.850 400 R HN 0.226 nan 8.270 nan 0.000 0.433 401 I N -0.226 120.319 120.570 -0.041 0.000 2.423 401 I HA -0.330 3.841 4.170 0.002 0.000 0.254 401 I C 2.400 178.370 176.117 -0.244 0.000 1.151 401 I CA 1.412 62.543 61.300 -0.282 0.000 1.421 401 I CB -0.515 37.342 38.000 -0.238 0.000 1.079 401 I HN 0.399 nan 8.210 nan 0.000 0.431 402 H N 1.717 120.693 119.070 -0.155 0.000 2.333 402 H HA -0.051 4.506 4.556 0.002 0.000 0.302 402 H C 2.354 177.633 175.328 -0.081 0.000 1.075 402 H CA 1.326 57.320 56.048 -0.090 0.000 1.348 402 H CB 0.182 29.929 29.762 -0.025 0.000 1.393 402 H HN 0.203 nan 8.280 nan 0.000 0.509 403 R N -0.035 120.408 120.500 -0.095 0.000 2.152 403 R HA -0.111 4.230 4.340 0.002 0.000 0.232 403 R C 2.338 178.545 176.300 -0.154 0.000 1.117 403 R CA 0.932 56.954 56.100 -0.129 0.000 0.981 403 R CB -0.015 30.264 30.300 -0.035 0.000 0.870 403 R HN 0.238 nan 8.270 nan 0.000 0.451 404 L N 0.483 121.598 121.223 -0.179 0.000 2.071 404 L HA -0.026 4.315 4.340 0.002 0.000 0.201 404 L C 1.724 178.465 176.870 -0.215 0.000 1.076 404 L CA 1.628 56.356 54.840 -0.186 0.000 0.755 404 L CB -0.349 41.568 42.059 -0.236 0.000 0.915 404 L HN 0.060 nan 8.230 nan 0.000 0.445 405 L N 0.045 121.069 121.223 -0.333 0.000 2.610 405 L HA 0.219 4.560 4.340 0.002 0.000 0.232 405 L C 1.194 177.981 176.870 -0.139 0.000 1.149 405 L CA 0.250 54.917 54.840 -0.289 0.000 0.872 405 L CB -1.444 40.265 42.059 -0.584 0.000 0.992 405 L HN 0.546 nan 8.230 nan 0.000 0.447 406 G N 0.000 108.684 108.800 -0.193 0.000 5.446 406 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 406 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 406 G CA 0.000 44.993 45.100 -0.178 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925