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 1g1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKILITGGAG FIGSAVVRHI IKNTQDTVVN IDKLTYAGNL ESLSDISESN DATA SEQUENCE RYNFEHADIC DSAEITRIFE QYQPDAVMHL AAESHVDRSI TGPAAFIETN DATA SEQUENCE IVGTYALLEV ARKYWSALGE DKKNNFRFHH ISTDEVYGDL PHPDEVENSV DATA SEQUENCE TLPLFTETTA YAPSSPYSAS KASSDHLVRA WRRTYGLPTI VTNCSNNYGP DATA SEQUENCE YHFPEKLIPL VILNALEGKP LPIYGKGDQI RDWLYVEDHA RALHMVVTEG DATA SEQUENCE KAGETYNIGG HNEKKNLDVV FTICDLLDEI VPKATSYREQ ITYVADRPGH DATA SEQUENCE DRRYAIDAGK ISRELGWKPL ETFESGIRKT VEWYLANTQW VNNVKSGAYQ DATA SEQUENCE SW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 K N 4.993 125.434 120.400 0.069 0.000 2.234 2 K HA 0.680 5.008 4.320 0.014 0.000 0.277 2 K C -1.678 174.935 176.600 0.021 0.000 1.038 2 K CA -0.106 56.212 56.287 0.052 0.000 0.888 2 K CB 0.639 33.184 32.500 0.075 0.000 1.091 2 K HN 0.652 nan 8.250 nan 0.000 0.467 3 I N 5.872 126.434 120.570 -0.013 0.000 2.339 3 I HA 0.281 4.459 4.170 0.014 0.000 0.290 3 I C -0.463 175.579 176.117 -0.124 0.000 0.994 3 I CA -1.035 60.232 61.300 -0.055 0.000 1.191 3 I CB 1.408 39.394 38.000 -0.024 0.000 1.343 3 I HN 0.483 nan 8.210 nan 0.000 0.458 4 L N 7.967 129.074 121.223 -0.193 0.000 2.265 4 L HA 0.574 4.922 4.340 0.014 0.000 0.288 4 L C -0.815 175.922 176.870 -0.222 0.000 1.058 4 L CA -0.217 54.453 54.840 -0.282 0.000 0.809 4 L CB 0.584 42.359 42.059 -0.473 0.000 1.179 4 L HN 0.522 nan 8.230 nan 0.000 0.429 5 I N 4.079 124.543 120.570 -0.176 0.000 2.465 5 I HA 0.355 4.533 4.170 0.014 0.000 0.291 5 I C 0.092 176.162 176.117 -0.080 0.000 1.014 5 I CA -0.554 60.670 61.300 -0.127 0.000 1.093 5 I CB 2.264 40.208 38.000 -0.093 0.000 1.267 5 I HN 0.578 nan 8.210 nan 0.000 0.431 6 T N 0.845 115.376 114.554 -0.037 0.000 2.902 6 T HA 0.578 4.936 4.350 0.014 0.000 0.283 6 T C 0.855 175.561 174.700 0.010 0.000 1.009 6 T CA 0.031 62.150 62.100 0.032 0.000 1.051 6 T CB 1.681 70.653 68.868 0.172 0.000 0.999 6 T HN 1.080 nan 8.240 nan 0.000 0.474 7 G N 1.002 109.819 108.800 0.028 0.000 2.160 7 G HA2 -0.193 3.776 3.960 0.014 0.000 0.251 7 G HA3 -0.193 3.776 3.960 0.014 0.000 0.251 7 G C 1.034 175.930 174.900 -0.006 0.000 1.008 7 G CA 0.248 45.350 45.100 0.004 0.000 0.724 7 G HN 1.483 nan 8.290 nan 0.000 0.514 8 G N -0.204 108.613 108.800 0.027 0.000 2.498 8 G HA2 0.254 4.222 3.960 0.014 0.000 0.219 8 G HA3 0.254 4.222 3.960 0.014 0.000 0.219 8 G C 1.490 176.403 174.900 0.021 0.000 1.119 8 G CA 1.691 46.806 45.100 0.024 0.000 0.766 8 G HN 1.637 nan 8.290 nan 0.000 0.552 9 A N -0.021 122.827 122.820 0.046 0.000 2.345 9 A HA 0.617 4.945 4.320 0.014 0.000 0.225 9 A C 1.394 179.006 177.584 0.047 0.000 1.243 9 A CA 0.575 52.626 52.037 0.023 0.000 0.875 9 A CB -0.011 18.997 19.000 0.012 0.000 0.929 9 A HN 0.466 nan 8.150 nan 0.000 0.502 10 G N -1.972 106.842 108.800 0.023 0.000 2.537 10 G HA2 0.374 4.342 3.960 0.014 0.000 0.297 10 G HA3 0.374 4.342 3.960 0.014 0.000 0.297 10 G C 0.615 175.582 174.900 0.111 0.000 1.310 10 G CA -0.248 44.880 45.100 0.048 0.000 1.027 10 G HN 0.121 nan 8.290 nan 0.000 0.505 11 F N 0.131 120.074 119.950 -0.011 0.000 2.015 11 F HA -0.163 4.371 4.527 0.013 0.000 0.297 11 F C 2.436 178.174 175.800 -0.102 0.000 1.141 11 F CA 1.804 59.804 58.000 -0.000 0.000 1.192 11 F CB -0.533 38.473 39.000 0.010 0.000 0.957 11 F HN 0.238 nan 8.300 nan 0.000 0.491 12 I N 0.109 120.421 120.570 -0.430 0.000 2.202 12 I HA -0.163 4.015 4.170 0.014 0.000 0.242 12 I C 2.778 178.678 176.117 -0.362 0.000 1.091 12 I CA 1.239 62.204 61.300 -0.558 0.000 1.368 12 I CB -1.495 36.283 38.000 -0.370 0.000 1.058 12 I HN 0.350 nan 8.210 nan 0.000 0.410 13 G N 1.185 109.848 108.800 -0.228 0.000 2.476 13 G HA2 -0.346 3.622 3.960 0.014 0.000 0.218 13 G HA3 -0.346 3.622 3.960 0.014 0.000 0.218 13 G C 1.817 176.610 174.900 -0.178 0.000 1.164 13 G CA 1.407 46.398 45.100 -0.182 0.000 0.768 13 G HN 0.517 nan 8.290 nan 0.000 0.560 14 S N 1.133 116.730 115.700 -0.172 0.000 2.399 14 S HA 0.141 4.619 4.470 0.014 0.000 0.231 14 S C 2.565 176.999 174.600 -0.277 0.000 1.022 14 S CA 1.538 59.608 58.200 -0.216 0.000 0.983 14 S CB -0.426 62.632 63.200 -0.238 0.000 0.803 14 S HN 0.670 nan 8.310 nan 0.000 0.480 15 A N 1.354 123.985 122.820 -0.314 0.000 1.930 15 A HA 0.124 4.452 4.320 0.014 0.000 0.217 15 A C 2.385 179.831 177.584 -0.231 0.000 1.175 15 A CA 1.449 53.300 52.037 -0.310 0.000 0.627 15 A CB -0.968 17.785 19.000 -0.412 0.000 0.815 15 A HN 0.454 nan 8.150 nan 0.000 0.443 16 V N -0.427 119.345 119.914 -0.236 0.000 2.307 16 V HA -0.212 3.916 4.120 0.014 0.000 0.245 16 V C 2.579 178.613 176.094 -0.100 0.000 1.045 16 V CA 1.943 64.139 62.300 -0.172 0.000 1.024 16 V CB -0.764 30.934 31.823 -0.208 0.000 0.651 16 V HN 0.367 nan 8.190 nan 0.000 0.449 17 V N 0.013 119.856 119.914 -0.118 0.000 2.261 17 V HA -0.275 3.853 4.120 0.014 0.000 0.246 17 V C 2.598 178.617 176.094 -0.126 0.000 1.047 17 V CA 2.166 64.410 62.300 -0.093 0.000 1.015 17 V CB -0.827 30.942 31.823 -0.088 0.000 0.642 17 V HN 0.461 nan 8.190 nan 0.000 0.446 18 R N -0.730 119.673 120.500 -0.161 0.000 2.091 18 R HA -0.234 4.114 4.340 0.014 0.000 0.238 18 R C 2.338 178.579 176.300 -0.098 0.000 1.136 18 R CA 2.062 58.071 56.100 -0.152 0.000 0.959 18 R CB -0.593 29.605 30.300 -0.169 0.000 0.856 18 R HN 0.671 nan 8.270 nan 0.000 0.437 19 H N 0.801 119.768 119.070 -0.173 0.000 2.353 19 H HA -0.019 4.545 4.556 0.013 0.000 0.300 19 H C 1.881 177.088 175.328 -0.201 0.000 1.090 19 H CA 1.727 57.673 56.048 -0.170 0.000 1.327 19 H CB -0.101 29.553 29.762 -0.180 0.000 1.383 19 H HN 0.084 nan 8.280 nan 0.000 0.508 20 I N -0.091 120.328 120.570 -0.251 0.000 2.286 20 I HA -0.224 3.954 4.170 0.014 0.000 0.248 20 I C 1.712 177.687 176.117 -0.236 0.000 1.115 20 I CA 0.650 61.760 61.300 -0.317 0.000 1.392 20 I CB -0.131 37.784 38.000 -0.142 0.000 1.065 20 I HN 0.319 nan 8.210 nan 0.000 0.418 21 I N 0.863 121.338 120.570 -0.160 0.000 2.353 21 I HA -0.179 3.999 4.170 0.014 0.000 0.248 21 I C 2.314 178.354 176.117 -0.128 0.000 1.119 21 I CA 1.585 62.819 61.300 -0.110 0.000 1.417 21 I CB -0.980 36.967 38.000 -0.089 0.000 1.078 21 I HN 0.239 nan 8.210 nan 0.000 0.421 22 K N 0.741 121.046 120.400 -0.159 0.000 2.186 22 K HA 0.026 4.354 4.320 0.014 0.000 0.202 22 K C 0.745 177.244 176.600 -0.169 0.000 1.052 22 K CA 0.770 56.977 56.287 -0.133 0.000 0.965 22 K CB 0.134 32.574 32.500 -0.100 0.000 0.746 22 K HN 0.317 nan 8.250 nan 0.000 0.457 23 N N 0.719 119.237 118.700 -0.304 0.000 2.241 23 N HA 0.021 4.769 4.740 0.014 0.000 0.238 23 N C -0.345 174.975 175.510 -0.317 0.000 1.244 23 N CA 0.172 53.035 53.050 -0.313 0.000 0.880 23 N CB 1.411 39.671 38.487 -0.378 0.000 1.179 23 N HN 0.166 nan 8.380 nan 0.000 0.513 24 T N -3.259 111.131 114.554 -0.273 0.000 2.812 24 T HA 0.288 4.646 4.350 0.014 0.000 0.294 24 T C 0.323 174.972 174.700 -0.086 0.000 1.159 24 T CA -0.518 61.471 62.100 -0.184 0.000 1.008 24 T CB 2.268 70.964 68.868 -0.287 0.000 1.289 24 T HN -0.308 nan 8.240 nan 0.000 0.514 25 Q N 0.206 119.993 119.800 -0.021 0.000 2.408 25 Q HA 0.166 4.514 4.340 0.014 0.000 0.205 25 Q C -0.168 175.843 176.000 0.019 0.000 0.919 25 Q CA 0.371 56.176 55.803 0.004 0.000 0.932 25 Q CB 0.062 28.814 28.738 0.023 0.000 1.058 25 Q HN 0.651 nan 8.270 nan 0.000 0.517 26 D N 1.953 122.372 120.400 0.031 0.000 2.368 26 D HA 0.065 4.713 4.640 0.014 0.000 0.240 26 D C 0.613 176.931 176.300 0.031 0.000 1.169 26 D CA 0.497 54.527 54.000 0.050 0.000 0.906 26 D CB 1.027 41.888 40.800 0.102 0.000 1.187 26 D HN 0.079 nan 8.370 nan 0.000 0.435 27 T N -2.785 111.794 114.554 0.042 0.000 2.950 27 T HA 0.624 4.983 4.350 0.014 0.000 0.288 27 T C -0.406 174.314 174.700 0.035 0.000 1.035 27 T CA -0.894 61.233 62.100 0.046 0.000 1.028 27 T CB 1.733 70.634 68.868 0.055 0.000 1.109 27 T HN 0.198 nan 8.240 nan 0.000 0.514 28 V N 1.012 120.950 119.914 0.040 0.000 2.851 28 V HA 0.756 4.884 4.120 0.014 0.000 0.307 28 V C -1.278 174.757 176.094 -0.099 0.000 1.129 28 V CA -0.779 61.521 62.300 -0.001 0.000 0.932 28 V CB 1.877 33.735 31.823 0.059 0.000 1.024 28 V HN 1.081 nan 8.190 nan 0.000 0.426 29 V N 7.291 127.071 119.914 -0.223 0.000 2.334 29 V HA 0.541 4.669 4.120 0.014 0.000 0.281 29 V C -0.132 175.774 176.094 -0.314 0.000 1.016 29 V CA -0.282 61.755 62.300 -0.438 0.000 0.832 29 V CB 1.203 32.526 31.823 -0.834 0.000 0.999 29 V HN 1.042 nan 8.190 nan 0.000 0.439 30 N N 6.951 125.515 118.700 -0.226 0.000 2.426 30 N HA 0.408 5.156 4.740 0.014 0.000 0.257 30 N C -0.800 174.674 175.510 -0.060 0.000 1.002 30 N CA -0.666 52.372 53.050 -0.020 0.000 0.942 30 N CB 0.892 39.544 38.487 0.274 0.000 1.112 30 N HN 0.697 nan 8.380 nan 0.000 0.499 31 I N 2.906 123.424 120.570 -0.087 0.000 2.312 31 I HA 0.233 4.411 4.170 0.014 0.000 0.290 31 I C -0.489 175.634 176.117 0.009 0.000 1.008 31 I CA -0.417 60.813 61.300 -0.116 0.000 1.226 31 I CB 1.128 39.061 38.000 -0.111 0.000 1.371 31 I HN 0.513 nan 8.210 nan 0.000 0.468 32 D N 6.128 126.565 120.400 0.062 0.000 2.990 32 D HA 0.118 4.766 4.640 0.014 0.000 0.227 32 D C 0.157 176.554 176.300 0.162 0.000 1.249 32 D CA -0.475 53.625 54.000 0.168 0.000 0.891 32 D CB 2.224 43.213 40.800 0.314 0.000 1.647 32 D HN 0.620 nan 8.370 nan 0.000 0.530 33 K N 3.094 123.540 120.400 0.076 0.000 2.444 33 K HA 0.185 4.513 4.320 0.014 0.000 0.193 33 K C 0.518 177.213 176.600 0.158 0.000 1.024 33 K CA -0.031 56.265 56.287 0.015 0.000 1.077 33 K CB -0.050 32.429 32.500 -0.035 0.000 0.833 33 K HN 0.505 nan 8.250 nan 0.000 0.517 34 L N 2.807 124.123 121.223 0.156 0.000 3.755 34 L HA -0.223 4.125 4.340 0.014 0.000 0.587 34 L C 0.205 177.094 176.870 0.032 0.000 1.235 34 L CA 0.492 55.376 54.840 0.074 0.000 0.876 34 L CB -2.506 39.556 42.059 0.005 0.000 1.431 34 L HN 0.589 nan 8.230 nan 0.000 0.840 35 T N -2.806 111.736 114.554 -0.021 0.000 2.729 35 T HA 0.270 4.628 4.350 0.014 0.000 0.298 35 T C 1.290 175.937 174.700 -0.090 0.000 1.013 35 T CA 0.271 62.347 62.100 -0.041 0.000 0.957 35 T CB 0.393 69.180 68.868 -0.136 0.000 1.130 35 T HN 0.402 nan 8.240 nan 0.000 0.526 36 Y N -0.603 119.751 120.300 0.090 0.000 2.365 36 Y HA 0.064 4.620 4.550 0.011 0.000 0.287 36 Y C 2.319 178.365 175.900 0.244 0.000 1.162 36 Y CA 0.671 58.876 58.100 0.174 0.000 1.260 36 Y CB -1.237 37.289 38.460 0.110 0.000 0.976 36 Y HN 0.609 nan 8.280 nan 0.000 0.548 37 A N 1.177 123.397 122.820 -0.999 0.000 2.132 37 A HA 0.323 4.651 4.320 0.014 0.000 0.213 37 A C 1.705 179.137 177.584 -0.254 0.000 1.154 37 A CA 0.397 51.948 52.037 -0.810 0.000 0.753 37 A CB -0.986 17.430 19.000 -0.973 0.000 0.826 37 A HN 0.532 nan 8.150 nan 0.000 0.469 38 G N -0.204 108.565 108.800 -0.051 0.000 2.444 38 G HA2 0.415 4.384 3.960 0.014 0.000 0.268 38 G HA3 0.415 4.384 3.960 0.014 0.000 0.268 38 G C -0.594 174.477 174.900 0.285 0.000 1.203 38 G CA -0.313 44.837 45.100 0.084 0.000 0.835 38 G HN 0.168 nan 8.290 nan 0.000 0.543 39 N N 1.731 120.585 118.700 0.258 0.000 2.594 39 N HA 0.110 4.858 4.740 0.014 0.000 0.280 39 N C 1.136 176.730 175.510 0.139 0.000 1.156 39 N CA -0.559 52.678 53.050 0.313 0.000 0.831 39 N CB 1.460 40.197 38.487 0.418 0.000 1.379 39 N HN 0.291 nan 8.380 nan 0.000 0.536 40 L N 1.617 122.836 121.223 -0.007 0.000 2.265 40 L HA -0.058 4.290 4.340 0.014 0.000 0.215 40 L C 1.705 178.583 176.870 0.015 0.000 1.117 40 L CA 1.019 55.800 54.840 -0.099 0.000 0.782 40 L CB 0.059 41.988 42.059 -0.216 0.000 0.914 40 L HN 0.549 nan 8.230 nan 0.000 0.441 41 E N -0.347 119.933 120.200 0.133 0.000 2.204 41 E HA -0.133 4.225 4.350 0.014 0.000 0.194 41 E C 2.081 178.864 176.600 0.306 0.000 0.989 41 E CA 0.978 57.514 56.400 0.226 0.000 0.824 41 E CB 0.066 29.933 29.700 0.278 0.000 0.756 41 E HN 0.384 nan 8.360 nan 0.000 0.477 42 S N 0.431 116.305 115.700 0.290 0.000 2.555 42 S HA 0.023 4.501 4.470 0.014 0.000 0.230 42 S C 1.497 175.901 174.600 -0.328 0.000 0.978 42 S CA 0.536 58.708 58.200 -0.045 0.000 0.934 42 S CB 0.161 63.360 63.200 -0.002 0.000 0.766 42 S HN 0.202 nan 8.310 nan 0.000 0.533 43 L N 0.918 122.044 121.223 -0.163 0.000 2.858 43 L HA 0.150 4.498 4.340 0.014 0.000 0.251 43 L C 2.149 178.909 176.870 -0.182 0.000 1.149 43 L CA 0.140 54.833 54.840 -0.245 0.000 0.955 43 L CB -0.094 41.792 42.059 -0.287 0.000 1.289 43 L HN 0.315 nan 8.230 nan 0.000 0.542 44 S N 0.646 116.308 115.700 -0.063 0.000 2.372 44 S HA -0.259 4.219 4.470 0.014 0.000 0.227 44 S C 1.211 175.794 174.600 -0.029 0.000 1.044 44 S CA 1.919 60.111 58.200 -0.012 0.000 1.050 44 S CB -0.662 62.579 63.200 0.068 0.000 0.901 44 S HN 0.629 nan 8.310 nan 0.000 0.447 45 D N -0.370 120.013 120.400 -0.030 0.000 2.519 45 D HA 0.374 5.022 4.640 0.014 0.000 0.238 45 D C 0.523 176.778 176.300 -0.074 0.000 1.192 45 D CA -0.157 53.826 54.000 -0.028 0.000 0.835 45 D CB 0.251 41.054 40.800 0.006 0.000 0.975 45 D HN 0.463 nan 8.370 nan 0.000 0.490 46 I N -0.656 119.833 120.570 -0.136 0.000 5.080 46 I HA -0.029 4.149 4.170 0.014 0.000 0.356 46 I C 1.451 177.411 176.117 -0.261 0.000 1.231 46 I CA 0.394 61.575 61.300 -0.197 0.000 1.458 46 I CB 0.195 38.029 38.000 -0.276 0.000 1.672 46 I HN 0.084 nan 8.210 nan 0.000 0.568 47 S N 0.013 115.560 115.700 -0.255 0.000 2.500 47 S HA -0.054 4.424 4.470 0.014 0.000 0.239 47 S C 1.320 176.000 174.600 0.134 0.000 0.989 47 S CA 1.110 59.230 58.200 -0.133 0.000 0.951 47 S CB -0.419 62.762 63.200 -0.031 0.000 0.759 47 S HN 0.525 nan 8.310 nan 0.000 0.523 48 E N 1.270 121.510 120.200 0.067 0.000 2.452 48 E HA 0.146 4.504 4.350 0.014 0.000 0.197 48 E C 0.478 177.140 176.600 0.103 0.000 1.022 48 E CA -0.080 56.377 56.400 0.095 0.000 0.890 48 E CB 0.225 29.959 29.700 0.056 0.000 0.918 48 E HN 0.492 nan 8.360 nan 0.000 0.496 49 S N 1.880 117.639 115.700 0.098 0.000 2.552 49 S HA -0.041 4.437 4.470 0.014 0.000 0.289 49 S C 0.933 175.615 174.600 0.137 0.000 1.304 49 S CA -0.142 58.116 58.200 0.097 0.000 1.063 49 S CB 0.348 63.594 63.200 0.076 0.000 0.848 49 S HN 0.317 nan 8.310 nan 0.000 0.499 50 N N 4.191 122.948 118.700 0.095 0.000 2.512 50 N HA -0.015 4.734 4.740 0.014 0.000 0.183 50 N C 1.220 176.786 175.510 0.094 0.000 1.073 50 N CA 0.484 53.587 53.050 0.088 0.000 0.911 50 N CB -0.051 38.472 38.487 0.061 0.000 0.964 50 N HN 0.559 nan 8.380 nan 0.000 0.447 51 R N -1.097 119.465 120.500 0.103 0.000 2.334 51 R HA 0.095 4.444 4.340 0.014 0.000 0.220 51 R C -0.781 175.607 176.300 0.147 0.000 0.917 51 R CA -0.069 56.090 56.100 0.098 0.000 1.073 51 R CB -0.001 30.340 30.300 0.068 0.000 1.056 51 R HN 0.340 nan 8.270 nan 0.000 0.506 52 Y N 0.230 120.551 120.300 0.035 0.000 2.391 52 Y HA 0.396 4.954 4.550 0.014 0.000 0.341 52 Y C -1.412 174.532 175.900 0.074 0.000 0.965 52 Y CA -1.299 56.823 58.100 0.036 0.000 1.067 52 Y CB 1.348 39.822 38.460 0.024 0.000 1.199 52 Y HN -0.155 nan 8.280 nan 0.000 0.450 53 N N 5.023 123.286 118.700 -0.729 0.000 2.260 53 N HA 0.395 5.143 4.740 0.014 0.000 0.293 53 N C -2.181 172.904 175.510 -0.709 0.000 1.058 53 N CA -0.616 52.108 53.050 -0.544 0.000 0.824 53 N CB 1.841 40.243 38.487 -0.142 0.000 1.551 53 N HN 0.471 nan 8.380 nan 0.000 0.475 54 F N 1.576 121.212 119.950 -0.524 0.000 2.458 54 F HA 0.495 5.031 4.527 0.014 0.000 0.336 54 F C -0.744 175.013 175.800 -0.072 0.000 1.114 54 F CA -0.512 57.326 58.000 -0.271 0.000 0.987 54 F CB 1.190 40.171 39.000 -0.032 0.000 1.130 54 F HN 0.281 nan 8.300 nan 0.000 0.458 55 E N 4.852 124.458 120.200 -0.991 0.000 2.220 55 E HA 0.065 4.423 4.350 0.014 0.000 0.256 55 E C -1.019 175.016 176.600 -0.942 0.000 0.881 55 E CA -0.408 55.551 56.400 -0.735 0.000 0.766 55 E CB 1.008 30.485 29.700 -0.372 0.000 1.187 55 E HN 0.728 nan 8.360 nan 0.000 0.419 56 H N 2.526 121.089 119.070 -0.845 0.000 3.224 56 H HA 0.408 4.973 4.556 0.016 0.000 0.265 56 H C -1.037 174.208 175.328 -0.139 0.000 1.461 56 H CA 0.002 55.822 56.048 -0.381 0.000 1.509 56 H CB 0.015 29.808 29.762 0.052 0.000 1.686 56 H HN 0.503 nan 8.280 nan 0.000 0.514 57 A N 4.367 127.002 122.820 -0.308 0.000 2.587 57 A HA 0.226 4.554 4.320 0.014 0.000 0.293 57 A C -1.221 176.272 177.584 -0.152 0.000 1.087 57 A CA -0.973 50.923 52.037 -0.236 0.000 0.692 57 A CB 1.807 20.724 19.000 -0.138 0.000 1.291 57 A HN 0.652 nan 8.150 nan 0.000 0.407 58 D N 1.019 121.355 120.400 -0.107 0.000 2.198 58 D HA 0.324 4.972 4.640 0.014 0.000 0.245 58 D C 1.451 177.744 176.300 -0.012 0.000 1.079 58 D CA -0.352 53.622 54.000 -0.043 0.000 0.854 58 D CB 0.977 41.759 40.800 -0.031 0.000 1.148 58 D HN 0.544 nan 8.370 nan 0.000 0.456 59 I N 0.648 121.228 120.570 0.017 0.000 2.530 59 I HA -0.199 3.979 4.170 0.014 0.000 0.257 59 I C 1.633 177.757 176.117 0.012 0.000 1.179 59 I CA 0.615 61.930 61.300 0.024 0.000 1.440 59 I CB -0.426 37.608 38.000 0.058 0.000 1.087 59 I HN 0.190 nan 8.210 nan 0.000 0.440 60 C N 0.999 120.311 119.300 0.020 0.000 2.481 60 C HA 0.006 4.474 4.460 0.014 0.000 0.275 60 C C 1.389 176.385 174.990 0.011 0.000 1.419 60 C CA 0.125 59.157 59.018 0.023 0.000 1.773 60 C CB -1.500 26.260 27.740 0.033 0.000 1.862 60 C HN 0.507 nan 8.230 nan 0.000 0.530 61 D N 0.992 121.392 120.400 0.001 0.000 2.508 61 D HA 0.078 4.726 4.640 0.014 0.000 0.224 61 D C 1.132 177.426 176.300 -0.010 0.000 1.171 61 D CA 0.313 54.311 54.000 -0.004 0.000 1.006 61 D CB 0.539 41.331 40.800 -0.013 0.000 1.073 61 D HN 0.287 nan 8.370 nan 0.000 0.513 62 S N 1.884 117.575 115.700 -0.014 0.000 2.374 62 S HA -0.240 4.238 4.470 0.014 0.000 0.227 62 S C 2.050 176.634 174.600 -0.028 0.000 1.037 62 S CA 1.217 59.396 58.200 -0.035 0.000 1.024 62 S CB -0.063 63.117 63.200 -0.035 0.000 0.861 62 S HN 0.635 nan 8.310 nan 0.000 0.456 63 A N 1.882 124.695 122.820 -0.011 0.000 1.858 63 A HA -0.154 4.174 4.320 0.014 0.000 0.216 63 A C 2.210 179.798 177.584 0.006 0.000 1.190 63 A CA 1.477 53.512 52.037 -0.003 0.000 0.617 63 A CB -0.583 18.419 19.000 0.003 0.000 0.827 63 A HN 0.316 nan 8.150 nan 0.000 0.443 64 E N -0.039 120.165 120.200 0.006 0.000 2.031 64 E HA -0.149 4.209 4.350 0.014 0.000 0.193 64 E C 2.059 178.680 176.600 0.035 0.000 0.994 64 E CA 1.032 57.441 56.400 0.014 0.000 0.800 64 E CB -0.355 29.343 29.700 -0.003 0.000 0.752 64 E HN 0.516 nan 8.360 nan 0.000 0.447 65 I N 1.128 121.716 120.570 0.030 0.000 2.264 65 I HA -0.225 3.953 4.170 0.014 0.000 0.248 65 I C 2.219 178.405 176.117 0.116 0.000 1.111 65 I CA 1.253 62.604 61.300 0.084 0.000 1.382 65 I CB -1.673 36.350 38.000 0.039 0.000 1.060 65 I HN 0.071 nan 8.210 nan 0.000 0.418 66 T N 0.473 115.037 114.554 0.017 0.000 2.777 66 T HA -0.182 4.176 4.350 0.014 0.000 0.266 66 T C 2.075 176.830 174.700 0.092 0.000 1.040 66 T CA 1.296 63.398 62.100 0.003 0.000 1.141 66 T CB -0.210 68.641 68.868 -0.027 0.000 0.868 66 T HN 0.297 nan 8.240 nan 0.000 0.444 67 R N 0.728 121.275 120.500 0.078 0.000 2.080 67 R HA -0.072 4.276 4.340 0.014 0.000 0.236 67 R C 2.391 178.773 176.300 0.137 0.000 1.137 67 R CA 1.553 57.705 56.100 0.086 0.000 0.943 67 R CB -0.521 29.814 30.300 0.058 0.000 0.846 67 R HN 0.384 nan 8.270 nan 0.000 0.431 68 I N 0.208 120.878 120.570 0.168 0.000 2.208 68 I HA -0.301 3.877 4.170 0.014 0.000 0.245 68 I C 2.033 178.298 176.117 0.248 0.000 1.097 68 I CA 1.357 62.792 61.300 0.224 0.000 1.363 68 I CB -0.342 37.728 38.000 0.116 0.000 1.051 68 I HN 0.142 nan 8.210 nan 0.000 0.413 69 F N 1.213 121.150 119.950 -0.021 0.000 2.102 69 F HA -0.185 4.351 4.527 0.014 0.000 0.298 69 F C 2.574 178.340 175.800 -0.058 0.000 1.105 69 F CA 1.559 59.457 58.000 -0.170 0.000 1.239 69 F CB -0.513 38.285 39.000 -0.335 0.000 0.991 69 F HN 0.049 nan 8.300 nan 0.000 0.474 70 E N -0.511 119.834 120.200 0.242 0.000 2.077 70 E HA -0.290 4.068 4.350 0.014 0.000 0.193 70 E C 2.163 178.841 176.600 0.130 0.000 0.989 70 E CA 1.308 57.831 56.400 0.206 0.000 0.800 70 E CB -0.288 29.497 29.700 0.143 0.000 0.746 70 E HN 0.495 nan 8.360 nan 0.000 0.452 71 Q N -0.313 119.538 119.800 0.086 0.000 2.123 71 Q HA -0.145 4.203 4.340 0.014 0.000 0.199 71 Q C 1.131 177.034 176.000 -0.161 0.000 0.966 71 Q CA 1.217 56.978 55.803 -0.069 0.000 0.845 71 Q CB 0.154 28.791 28.738 -0.168 0.000 0.907 71 Q HN 0.359 nan 8.270 nan 0.000 0.439 72 Y N 0.531 120.817 120.300 -0.024 0.000 2.462 72 Y HA 0.190 4.747 4.550 0.012 0.000 0.261 72 Y C 0.056 175.951 175.900 -0.008 0.000 1.146 72 Y CA -0.065 58.009 58.100 -0.043 0.000 1.283 72 Y CB 0.511 38.906 38.460 -0.108 0.000 1.090 72 Y HN 0.066 nan 8.280 nan 0.000 0.526 73 Q N 0.128 120.032 119.800 0.174 0.000 2.429 73 Q HA -0.198 4.151 4.340 0.014 0.000 0.365 73 Q C -2.516 173.638 176.000 0.256 0.000 1.384 73 Q CA -0.170 55.808 55.803 0.292 0.000 1.089 73 Q CB -1.519 27.380 28.738 0.268 0.000 1.264 73 Q HN 0.259 nan 8.270 nan 0.000 0.342 74 P HA -0.050 nan 4.420 nan 0.000 0.266 74 P C 0.302 177.816 177.300 0.357 0.000 1.195 74 P CA -0.003 63.148 63.100 0.086 0.000 0.768 74 P CB 0.544 32.123 31.700 -0.202 0.000 0.838 75 D N 0.736 121.293 120.400 0.261 0.000 2.333 75 D HA 0.185 4.833 4.640 0.014 0.000 0.208 75 D C 0.572 177.016 176.300 0.241 0.000 0.984 75 D CA 0.809 55.001 54.000 0.320 0.000 0.873 75 D CB 0.516 41.421 40.800 0.176 0.000 0.935 75 D HN 0.408 nan 8.370 nan 0.000 0.521 76 A N -0.131 122.724 122.820 0.059 0.000 2.601 76 A HA 0.548 4.876 4.320 0.014 0.000 0.291 76 A C -1.505 175.949 177.584 -0.217 0.000 1.075 76 A CA -0.548 51.332 52.037 -0.262 0.000 0.671 76 A CB 1.523 20.403 19.000 -0.200 0.000 1.277 76 A HN -0.113 nan 8.150 nan 0.000 0.417 77 V N 1.063 120.777 119.914 -0.333 0.000 2.656 77 V HA 0.624 4.752 4.120 0.014 0.000 0.307 77 V C -0.452 175.415 176.094 -0.379 0.000 1.051 77 V CA -0.181 61.926 62.300 -0.320 0.000 0.893 77 V CB 1.721 33.354 31.823 -0.315 0.000 0.999 77 V HN 0.849 nan 8.190 nan 0.000 0.426 78 M N 4.303 123.715 119.600 -0.313 0.000 2.046 78 M HA 0.390 4.878 4.480 0.014 0.000 0.309 78 M C -1.077 175.063 176.300 -0.266 0.000 0.935 78 M CA -0.576 54.528 55.300 -0.327 0.000 0.915 78 M CB 1.167 33.600 32.600 -0.278 0.000 1.474 78 M HN 0.755 nan 8.290 nan 0.000 0.415 79 H N 3.961 122.781 119.070 -0.417 0.000 2.820 79 H HA 0.392 4.956 4.556 0.013 0.000 0.278 79 H C -0.503 174.691 175.328 -0.224 0.000 1.142 79 H CA -0.167 55.728 56.048 -0.255 0.000 1.346 79 H CB 0.579 30.252 29.762 -0.148 0.000 1.438 79 H HN 0.687 nan 8.280 nan 0.000 0.473 80 L N 3.760 124.808 121.223 -0.292 0.000 2.781 80 L HA 0.422 4.770 4.340 0.014 0.000 0.245 80 L C 1.066 177.773 176.870 -0.272 0.000 1.118 80 L CA 0.345 54.986 54.840 -0.333 0.000 0.918 80 L CB 0.131 42.045 42.059 -0.242 0.000 1.246 80 L HN 0.621 nan 8.230 nan 0.000 0.526 81 A N 0.888 123.599 122.820 -0.183 0.000 2.524 81 A HA 0.624 4.952 4.320 0.014 0.000 0.250 81 A C 0.313 177.856 177.584 -0.068 0.000 1.078 81 A CA 0.743 52.753 52.037 -0.046 0.000 0.761 81 A CB -0.278 18.788 19.000 0.110 0.000 1.012 81 A HN 0.287 nan 8.150 nan 0.000 0.500 82 A N 2.281 125.098 122.820 -0.005 0.000 2.608 82 A HA 0.650 4.978 4.320 0.014 0.000 0.292 82 A C -0.966 176.686 177.584 0.113 0.000 1.066 82 A CA -0.562 51.516 52.037 0.068 0.000 0.676 82 A CB 1.025 20.064 19.000 0.065 0.000 1.277 82 A HN 0.865 nan 8.150 nan 0.000 0.413 83 E N 0.317 120.637 120.200 0.200 0.000 2.133 83 E HA 0.539 4.897 4.350 0.014 0.000 0.274 83 E C 0.600 177.339 176.600 0.233 0.000 0.930 83 E CA 0.213 56.745 56.400 0.221 0.000 0.770 83 E CB 1.236 31.103 29.700 0.279 0.000 1.104 83 E HN 0.734 nan 8.360 nan 0.000 0.403 84 S N 3.023 118.767 115.700 0.073 0.000 2.540 84 S HA 0.070 4.548 4.470 0.014 0.000 0.218 84 S C 0.322 174.798 174.600 -0.207 0.000 0.977 84 S CA -0.160 57.858 58.200 -0.302 0.000 0.918 84 S CB -0.329 62.630 63.200 -0.402 0.000 0.806 84 S HN 0.599 nan 8.310 nan 0.000 0.496 85 H N 1.225 120.268 119.070 -0.044 0.000 2.517 85 H HA 0.566 5.130 4.556 0.012 0.000 0.317 85 H C -0.927 174.329 175.328 -0.120 0.000 1.080 85 H CA -0.479 55.516 56.048 -0.089 0.000 1.301 85 H CB 1.156 30.878 29.762 -0.067 0.000 1.425 85 H HN 0.025 nan 8.280 nan 0.000 0.471 86 V N 7.874 127.328 119.914 -0.767 0.000 2.339 86 V HA 0.124 4.252 4.120 0.014 0.000 0.261 86 V C 0.069 175.757 176.094 -0.676 0.000 1.058 86 V CA -0.300 61.524 62.300 -0.793 0.000 0.897 86 V CB 0.014 31.378 31.823 -0.765 0.000 1.052 86 V HN 0.905 nan 8.190 nan 0.000 0.480 87 D N 6.041 126.274 120.400 -0.278 0.000 2.487 87 D HA 0.543 5.191 4.640 0.014 0.000 0.262 87 D C -0.260 176.096 176.300 0.095 0.000 1.130 87 D CA -0.967 53.017 54.000 -0.025 0.000 1.038 87 D CB 1.786 42.699 40.800 0.188 0.000 1.142 87 D HN 0.328 nan 8.370 nan 0.000 0.575 88 R N -0.966 119.596 120.500 0.103 0.000 2.807 88 R HA 0.547 4.895 4.340 0.014 0.000 0.276 88 R C -0.997 175.363 176.300 0.099 0.000 0.979 88 R CA -0.977 55.189 56.100 0.110 0.000 0.928 88 R CB 2.213 32.554 30.300 0.068 0.000 1.191 88 R HN 0.432 nan 8.270 nan 0.000 0.471 89 S N 1.448 117.200 115.700 0.086 0.000 2.478 89 S HA 0.362 4.840 4.470 0.014 0.000 0.312 89 S C 0.786 175.415 174.600 0.048 0.000 1.094 89 S CA -0.711 57.529 58.200 0.066 0.000 1.081 89 S CB 0.761 63.997 63.200 0.059 0.000 1.007 89 S HN 0.606 nan 8.310 nan 0.000 0.475 90 I N 3.569 124.165 120.570 0.043 0.000 3.564 90 I HA 0.072 4.251 4.170 0.014 0.000 0.294 90 I C 0.047 176.182 176.117 0.029 0.000 1.289 90 I CA 0.464 61.785 61.300 0.034 0.000 1.325 90 I CB 0.005 38.024 38.000 0.032 0.000 1.039 90 I HN 0.526 nan 8.210 nan 0.000 0.474 91 T N 0.809 115.382 114.554 0.031 0.000 3.135 91 T HA 0.521 4.879 4.350 0.014 0.000 0.357 91 T C 0.325 175.039 174.700 0.023 0.000 1.112 91 T CA -0.101 62.014 62.100 0.026 0.000 1.290 91 T CB 1.147 70.031 68.868 0.027 0.000 1.018 91 T HN 0.514 nan 8.240 nan 0.000 0.527 92 G N 4.342 113.152 108.800 0.017 0.000 2.547 92 G HA2 -0.173 3.795 3.960 0.014 0.000 0.271 92 G HA3 -0.173 3.795 3.960 0.014 0.000 0.271 92 G C -2.422 172.481 174.900 0.004 0.000 1.209 92 G CA -0.624 44.480 45.100 0.008 0.000 0.959 92 G HN 0.675 nan 8.290 nan 0.000 0.563 93 P HA 0.491 nan 4.420 nan 0.000 0.268 93 P C 0.255 177.542 177.300 -0.021 0.000 1.204 93 P CA 0.795 63.868 63.100 -0.044 0.000 0.768 93 P CB 0.797 32.457 31.700 -0.066 0.000 0.842 94 A N 3.379 126.180 122.820 -0.032 0.000 2.346 94 A HA 0.421 4.750 4.320 0.014 0.000 0.252 94 A C 1.766 179.381 177.584 0.052 0.000 1.089 94 A CA 0.235 52.317 52.037 0.075 0.000 0.797 94 A CB -0.279 18.876 19.000 0.259 0.000 1.047 94 A HN 0.602 nan 8.150 nan 0.000 0.494 95 A N 0.700 123.628 122.820 0.181 0.000 1.883 95 A HA -0.063 4.265 4.320 0.014 0.000 0.217 95 A C 1.765 179.466 177.584 0.195 0.000 1.186 95 A CA 2.250 54.395 52.037 0.180 0.000 0.624 95 A CB -1.037 18.103 19.000 0.234 0.000 0.822 95 A HN 1.589 nan 8.150 nan 0.000 0.444 96 F N -0.028 119.984 119.950 0.103 0.000 2.216 96 F HA -0.123 4.414 4.527 0.017 0.000 0.300 96 F C 1.683 177.539 175.800 0.093 0.000 1.085 96 F CA 0.736 58.807 58.000 0.118 0.000 1.326 96 F CB -0.683 38.397 39.000 0.134 0.000 1.027 96 F HN 0.119 nan 8.300 nan 0.000 0.497 97 I N 0.825 120.917 120.570 -0.796 0.000 2.163 97 I HA -0.151 4.027 4.170 0.014 0.000 0.240 97 I C 2.539 178.532 176.117 -0.206 0.000 1.081 97 I CA 1.211 62.161 61.300 -0.585 0.000 1.353 97 I CB -1.246 36.395 38.000 -0.597 0.000 1.054 97 I HN 0.185 nan 8.210 nan 0.000 0.407 98 E N 0.768 120.893 120.200 -0.124 0.000 2.038 98 E HA -0.182 4.176 4.350 0.014 0.000 0.195 98 E C 2.227 178.840 176.600 0.023 0.000 1.000 98 E CA 1.923 58.306 56.400 -0.029 0.000 0.803 98 E CB -0.317 29.386 29.700 0.006 0.000 0.750 98 E HN 0.405 nan 8.360 nan 0.000 0.448 99 T N 1.820 116.410 114.554 0.059 0.000 2.732 99 T HA -0.066 4.292 4.350 0.014 0.000 0.261 99 T C 1.573 176.347 174.700 0.124 0.000 1.040 99 T CA 1.193 63.354 62.100 0.102 0.000 1.145 99 T CB -0.164 68.782 68.868 0.131 0.000 0.866 99 T HN 0.084 nan 8.240 nan 0.000 0.427 100 N N 1.011 119.784 118.700 0.122 0.000 2.171 100 N HA 0.085 4.833 4.740 0.014 0.000 0.184 100 N C 1.847 177.417 175.510 0.100 0.000 1.021 100 N CA 0.951 54.079 53.050 0.131 0.000 0.854 100 N CB -0.211 38.361 38.487 0.143 0.000 0.994 100 N HN 0.402 nan 8.380 nan 0.000 0.426 101 I N -0.185 120.406 120.570 0.036 0.000 2.594 101 I HA -0.054 4.124 4.170 0.014 0.000 0.237 101 I C 2.019 178.156 176.117 0.033 0.000 1.071 101 I CA 0.344 61.653 61.300 0.015 0.000 1.427 101 I CB -0.521 37.457 38.000 -0.038 0.000 1.218 101 I HN -0.180 nan 8.210 nan 0.000 0.444 102 V N 1.728 121.651 119.914 0.015 0.000 2.324 102 V HA -0.245 3.883 4.120 0.014 0.000 0.250 102 V C 2.617 178.777 176.094 0.110 0.000 1.060 102 V CA 2.347 64.680 62.300 0.054 0.000 1.042 102 V CB -1.657 30.176 31.823 0.016 0.000 0.650 102 V HN 0.641 nan 8.190 nan 0.000 0.450 103 G N -0.733 108.115 108.800 0.080 0.000 2.422 103 G HA2 -0.243 3.725 3.960 0.014 0.000 0.218 103 G HA3 -0.243 3.725 3.960 0.014 0.000 0.218 103 G C 1.687 176.610 174.900 0.039 0.000 1.146 103 G CA 1.533 46.678 45.100 0.075 0.000 0.769 103 G HN 0.474 nan 8.290 nan 0.000 0.547 104 T N -0.275 114.325 114.554 0.078 0.000 2.777 104 T HA -0.127 4.231 4.350 0.014 0.000 0.266 104 T C 1.930 176.507 174.700 -0.204 0.000 1.040 104 T CA 1.246 63.348 62.100 0.003 0.000 1.141 104 T CB -0.295 68.636 68.868 0.106 0.000 0.868 104 T HN 0.401 nan 8.240 nan 0.000 0.444 105 Y N 2.303 122.447 120.300 -0.260 0.000 2.128 105 Y HA -0.093 4.463 4.550 0.010 0.000 0.284 105 Y C 2.487 178.215 175.900 -0.286 0.000 1.154 105 Y CA 1.113 58.989 58.100 -0.373 0.000 1.149 105 Y CB -0.822 37.514 38.460 -0.207 0.000 0.976 105 Y HN 0.163 nan 8.280 nan 0.000 0.505 106 A N 0.360 123.037 122.820 -0.238 0.000 1.883 106 A HA -0.203 4.125 4.320 0.014 0.000 0.217 106 A C 2.212 179.601 177.584 -0.325 0.000 1.186 106 A CA 1.877 53.750 52.037 -0.274 0.000 0.624 106 A CB -1.312 17.659 19.000 -0.048 0.000 0.822 106 A HN 0.557 nan 8.150 nan 0.000 0.444 107 L N -0.236 120.831 121.223 -0.260 0.000 2.017 107 L HA -0.102 4.246 4.340 0.014 0.000 0.208 107 L C 2.343 179.039 176.870 -0.291 0.000 1.073 107 L CA 1.614 56.332 54.840 -0.202 0.000 0.745 107 L CB -0.587 41.377 42.059 -0.158 0.000 0.894 107 L HN 0.421 nan 8.230 nan 0.000 0.432 108 L N -0.791 120.112 121.223 -0.533 0.000 2.042 108 L HA -0.218 4.130 4.340 0.014 0.000 0.210 108 L C 2.644 179.244 176.870 -0.451 0.000 1.076 108 L CA 1.256 55.629 54.840 -0.779 0.000 0.749 108 L CB -0.625 40.597 42.059 -1.394 0.000 0.893 108 L HN 0.319 nan 8.230 nan 0.000 0.432 109 E N -0.347 119.584 120.200 -0.448 0.000 2.072 109 E HA -0.150 4.208 4.350 0.014 0.000 0.191 109 E C 2.338 178.807 176.600 -0.219 0.000 0.985 109 E CA 1.040 57.298 56.400 -0.236 0.000 0.801 109 E CB -0.204 29.283 29.700 -0.355 0.000 0.750 109 E HN 0.302 nan 8.360 nan 0.000 0.452 110 V N 1.503 121.232 119.914 -0.309 0.000 2.307 110 V HA -0.231 3.897 4.120 0.014 0.000 0.245 110 V C 2.440 178.267 176.094 -0.446 0.000 1.045 110 V CA 1.789 63.850 62.300 -0.397 0.000 1.024 110 V CB -0.809 30.673 31.823 -0.568 0.000 0.651 110 V HN 0.239 nan 8.190 nan 0.000 0.449 111 A N -0.108 122.480 122.820 -0.386 0.000 1.972 111 A HA -0.247 4.081 4.320 0.014 0.000 0.219 111 A C 2.399 180.066 177.584 0.138 0.000 1.169 111 A CA 1.992 54.003 52.037 -0.044 0.000 0.635 111 A CB -0.552 18.650 19.000 0.338 0.000 0.810 111 A HN 0.508 nan 8.150 nan 0.000 0.446 112 R N 0.013 120.557 120.500 0.074 0.000 2.066 112 R HA -0.138 4.210 4.340 0.014 0.000 0.232 112 R C 2.053 178.455 176.300 0.171 0.000 1.131 112 R CA 1.844 58.058 56.100 0.189 0.000 0.955 112 R CB -0.263 30.091 30.300 0.089 0.000 0.851 112 R HN 0.512 nan 8.270 nan 0.000 0.432 113 K N -0.554 119.862 120.400 0.026 0.000 2.026 113 K HA -0.226 4.103 4.320 0.014 0.000 0.208 113 K C 2.077 178.687 176.600 0.016 0.000 1.048 113 K CA 1.849 58.127 56.287 -0.013 0.000 0.929 113 K CB -0.500 31.969 32.500 -0.052 0.000 0.713 113 K HN 0.216 nan 8.250 nan 0.000 0.439 114 Y N 0.478 120.728 120.300 -0.083 0.000 2.097 114 Y HA -0.319 4.239 4.550 0.014 0.000 0.282 114 Y C 2.250 178.105 175.900 -0.075 0.000 1.152 114 Y CA 1.874 59.940 58.100 -0.056 0.000 1.136 114 Y CB -0.578 37.883 38.460 0.002 0.000 0.975 114 Y HN 0.270 nan 8.280 nan 0.000 0.498 115 W N 1.456 122.593 121.300 -0.272 0.000 2.335 115 W HA -0.225 4.442 4.660 0.012 0.000 0.311 115 W C 2.633 178.987 176.519 -0.276 0.000 1.213 115 W CA 2.963 60.050 57.345 -0.431 0.000 1.274 115 W CB -0.951 28.345 29.460 -0.273 0.000 1.148 115 W HN 0.245 nan 8.180 nan 0.000 0.498 116 S N 0.209 115.641 115.700 -0.446 0.000 2.474 116 S HA 0.018 4.496 4.470 0.014 0.000 0.235 116 S C 1.583 175.886 174.600 -0.495 0.000 0.997 116 S CA 0.871 58.647 58.200 -0.707 0.000 0.949 116 S CB -0.703 62.280 63.200 -0.363 0.000 0.766 116 S HN 0.365 nan 8.310 nan 0.000 0.517 117 A N 0.370 122.955 122.820 -0.393 0.000 2.460 117 A HA 0.599 4.927 4.320 0.014 0.000 0.258 117 A C 1.327 178.701 177.584 -0.349 0.000 1.300 117 A CA -0.450 51.402 52.037 -0.308 0.000 0.913 117 A CB -0.314 18.558 19.000 -0.214 0.000 1.031 117 A HN 0.470 nan 8.150 nan 0.000 0.512 118 L N -0.395 120.564 121.223 -0.441 0.000 1.946 118 L HA 0.372 4.720 4.340 0.014 0.000 0.213 118 L C 1.188 177.920 176.870 -0.230 0.000 1.149 118 L CA 0.999 55.615 54.840 -0.374 0.000 0.910 118 L CB -0.232 41.595 42.059 -0.387 0.000 0.939 118 L HN 0.456 nan 8.230 nan 0.000 0.501 119 G N -1.364 107.322 108.800 -0.190 0.000 2.030 119 G HA2 0.137 4.105 3.960 0.014 0.000 0.309 119 G HA3 0.137 4.105 3.960 0.014 0.000 0.309 119 G C -0.182 174.668 174.900 -0.084 0.000 1.668 119 G CA -0.522 44.507 45.100 -0.119 0.000 0.926 119 G HN 0.350 nan 8.290 nan 0.000 0.652 120 E N 0.371 120.524 120.200 -0.080 0.000 2.434 120 E HA -0.381 3.977 4.350 0.014 0.000 0.245 120 E C 1.711 178.314 176.600 0.005 0.000 1.097 120 E CA 2.299 58.675 56.400 -0.041 0.000 1.123 120 E CB 0.054 29.738 29.700 -0.027 0.000 0.977 120 E HN 0.652 nan 8.360 nan 0.000 0.480 121 D N 0.245 120.653 120.400 0.012 0.000 2.081 121 D HA -0.186 4.462 4.640 0.014 0.000 0.194 121 D C 1.927 178.272 176.300 0.074 0.000 0.986 121 D CA 1.557 55.582 54.000 0.042 0.000 0.837 121 D CB -0.116 40.704 40.800 0.033 0.000 0.985 121 D HN 0.039 nan 8.370 nan 0.000 0.448 122 K N 0.602 121.042 120.400 0.066 0.000 2.209 122 K HA -0.161 4.167 4.320 0.014 0.000 0.204 122 K C 2.218 178.925 176.600 0.178 0.000 1.048 122 K CA 0.995 57.351 56.287 0.116 0.000 0.940 122 K CB -0.008 32.541 32.500 0.081 0.000 0.729 122 K HN -0.000 nan 8.250 nan 0.000 0.451 123 K N 0.131 120.590 120.400 0.097 0.000 2.217 123 K HA -0.049 4.279 4.320 0.014 0.000 0.202 123 K C 1.318 178.142 176.600 0.374 0.000 1.051 123 K CA 0.999 57.369 56.287 0.139 0.000 0.952 123 K CB 0.154 32.553 32.500 -0.168 0.000 0.736 123 K HN 0.156 nan 8.250 nan 0.000 0.453 124 N N 0.830 119.678 118.700 0.247 0.000 2.446 124 N HA -0.029 4.720 4.740 0.014 0.000 0.179 124 N C 0.703 176.358 175.510 0.241 0.000 1.054 124 N CA 0.521 53.722 53.050 0.252 0.000 0.905 124 N CB 0.154 38.734 38.487 0.154 0.000 0.973 124 N HN 0.280 nan 8.380 nan 0.000 0.448 125 N N 0.166 119.012 118.700 0.244 0.000 2.356 125 N HA -0.020 4.728 4.740 0.014 0.000 0.178 125 N C 0.278 175.931 175.510 0.239 0.000 1.075 125 N CA -0.179 52.990 53.050 0.198 0.000 0.889 125 N CB 0.115 38.696 38.487 0.157 0.000 0.999 125 N HN 0.096 nan 8.380 nan 0.000 0.464 126 F N 2.918 122.998 119.950 0.216 0.000 2.595 126 F HA 0.044 4.578 4.527 0.013 0.000 0.359 126 F C 0.429 176.328 175.800 0.166 0.000 1.147 126 F CA 0.256 58.402 58.000 0.243 0.000 1.341 126 F CB 0.504 39.750 39.000 0.410 0.000 1.104 126 F HN -0.207 nan 8.300 nan 0.000 0.603 127 R N 5.825 125.854 120.500 -0.785 0.000 2.604 127 R HA 0.274 4.622 4.340 0.014 0.000 0.281 127 R C -1.969 173.982 176.300 -0.581 0.000 1.020 127 R CA -0.815 55.009 56.100 -0.460 0.000 0.899 127 R CB 1.542 31.708 30.300 -0.223 0.000 1.205 127 R HN 0.676 nan 8.270 nan 0.000 0.450 128 F N 3.153 122.920 119.950 -0.306 0.000 2.366 128 F HA 0.298 4.832 4.527 0.012 0.000 0.366 128 F C -0.099 175.730 175.800 0.048 0.000 1.096 128 F CA -0.611 57.327 58.000 -0.103 0.000 1.060 128 F CB 0.515 39.538 39.000 0.039 0.000 1.282 128 F HN 0.478 nan 8.300 nan 0.000 0.450 129 H N 4.747 123.680 119.070 -0.228 0.000 2.640 129 H HA 0.209 4.773 4.556 0.014 0.000 0.297 129 H C -1.032 174.265 175.328 -0.052 0.000 1.073 129 H CA -0.741 55.259 56.048 -0.079 0.000 1.305 129 H CB 0.410 30.098 29.762 -0.125 0.000 1.404 129 H HN 0.735 nan 8.280 nan 0.000 0.459 130 H N 5.084 124.346 119.070 0.320 0.000 2.552 130 H HA 0.230 4.793 4.556 0.013 0.000 0.311 130 H C -0.926 174.459 175.328 0.095 0.000 1.071 130 H CA -0.593 55.572 56.048 0.195 0.000 1.307 130 H CB 0.304 30.252 29.762 0.310 0.000 1.416 130 H HN 0.523 nan 8.280 nan 0.000 0.464 131 I N 4.033 124.310 120.570 -0.487 0.000 2.365 131 I HA 0.275 4.453 4.170 0.014 0.000 0.291 131 I C 0.339 176.148 176.117 -0.513 0.000 1.004 131 I CA 0.397 61.456 61.300 -0.402 0.000 1.311 131 I CB 1.229 38.995 38.000 -0.391 0.000 1.401 131 I HN 0.551 nan 8.210 nan 0.000 0.491 132 S N 3.053 118.589 115.700 -0.274 0.000 2.806 132 S HA 0.701 5.179 4.470 0.014 0.000 0.306 132 S C -0.609 173.885 174.600 -0.176 0.000 1.167 132 S CA -0.458 57.590 58.200 -0.252 0.000 0.847 132 S CB 1.710 64.795 63.200 -0.191 0.000 1.216 132 S HN 0.646 nan 8.310 nan 0.000 0.532 133 T N 0.167 114.585 114.554 -0.226 0.000 2.918 133 T HA 0.356 4.714 4.350 0.014 0.000 0.286 133 T C 0.402 174.898 174.700 -0.339 0.000 1.026 133 T CA -0.353 61.619 62.100 -0.213 0.000 1.031 133 T CB 0.905 69.681 68.868 -0.152 0.000 1.046 133 T HN 0.703 nan 8.240 nan 0.000 0.479 134 D N 1.942 122.181 120.400 -0.269 0.000 2.348 134 D HA -0.069 4.579 4.640 0.014 0.000 0.216 134 D C 1.190 177.101 176.300 -0.649 0.000 0.970 134 D CA 0.740 54.542 54.000 -0.331 0.000 0.889 134 D CB -0.085 40.686 40.800 -0.048 0.000 0.912 134 D HN 0.767 nan 8.370 nan 0.000 0.524 135 E N 0.282 120.140 120.200 -0.569 0.000 2.265 135 E HA -0.123 4.235 4.350 0.014 0.000 0.196 135 E C 2.272 178.506 176.600 -0.611 0.000 0.996 135 E CA 1.084 57.127 56.400 -0.595 0.000 0.832 135 E CB -0.011 29.535 29.700 -0.257 0.000 0.756 135 E HN 0.401 nan 8.360 nan 0.000 0.491 136 V N -1.490 117.941 119.914 -0.805 0.000 2.720 136 V HA -0.257 3.872 4.120 0.014 0.000 0.256 136 V C 1.615 177.120 176.094 -0.983 0.000 1.082 136 V CA 1.445 63.142 62.300 -1.006 0.000 1.101 136 V CB -1.066 29.836 31.823 -1.536 0.000 0.693 136 V HN 0.268 nan 8.190 nan 0.000 0.479 137 Y N 2.012 121.812 120.300 -0.833 0.000 2.583 137 Y HA 0.435 4.993 4.550 0.015 0.000 0.293 137 Y C 1.986 177.651 175.900 -0.392 0.000 1.157 137 Y CA 0.440 58.098 58.100 -0.737 0.000 1.315 137 Y CB -0.115 37.496 38.460 -1.416 0.000 1.021 137 Y HN 0.601 nan 8.280 nan 0.000 0.536 138 G N 0.373 109.062 108.800 -0.185 0.000 2.545 138 G HA2 -0.276 3.693 3.960 0.014 0.000 0.240 138 G HA3 -0.276 3.693 3.960 0.014 0.000 0.240 138 G C -1.194 173.861 174.900 0.258 0.000 1.172 138 G CA -0.003 45.124 45.100 0.046 0.000 0.949 138 G HN 0.261 nan 8.290 nan 0.000 0.574 139 D N -0.492 120.109 120.400 0.336 0.000 2.523 139 D HA 0.759 5.407 4.640 0.014 0.000 0.236 139 D C -0.260 176.219 176.300 0.299 0.000 1.094 139 D CA -0.487 53.753 54.000 0.401 0.000 0.942 139 D CB 1.596 42.554 40.800 0.263 0.000 1.447 139 D HN 0.535 nan 8.370 nan 0.000 0.479 140 L N 1.444 122.761 121.223 0.158 0.000 2.319 140 L HA 0.529 4.878 4.340 0.014 0.000 0.267 140 L C -2.084 174.800 176.870 0.022 0.000 1.011 140 L CA -2.067 52.776 54.840 0.004 0.000 0.818 140 L CB 2.018 43.930 42.059 -0.245 0.000 1.316 140 L HN 0.243 nan 8.230 nan 0.000 0.432 141 P HA -0.051 nan 4.420 nan 0.000 0.262 141 P C -0.843 176.474 177.300 0.028 0.000 1.182 141 P CA 0.327 63.444 63.100 0.028 0.000 0.761 141 P CB 0.152 31.859 31.700 0.012 0.000 0.795 142 H N 6.023 125.076 119.070 -0.028 0.000 2.551 142 H HA 0.112 4.676 4.556 0.013 0.000 0.358 142 H C -1.522 173.788 175.328 -0.030 0.000 1.151 142 H CA -1.721 54.306 56.048 -0.036 0.000 1.374 142 H CB 0.909 30.653 29.762 -0.030 0.000 1.473 142 H HN 0.219 nan 8.280 nan 0.000 0.574 143 P HA -0.176 nan 4.420 nan 0.000 0.216 143 P C 0.815 178.143 177.300 0.046 0.000 1.153 143 P CA 1.966 64.956 63.100 -0.183 0.000 0.858 143 P CB 0.028 31.549 31.700 -0.297 0.000 0.789 144 D N -0.974 119.613 120.400 0.312 0.000 2.363 144 D HA -0.131 4.518 4.640 0.014 0.000 0.226 144 D C 1.255 177.632 176.300 0.128 0.000 1.020 144 D CA 0.921 55.050 54.000 0.214 0.000 0.892 144 D CB -0.532 40.399 40.800 0.218 0.000 0.900 144 D HN 0.274 nan 8.370 nan 0.000 0.531 145 E N -0.353 119.927 120.200 0.133 0.000 2.244 145 E HA 0.112 4.471 4.350 0.014 0.000 0.196 145 E C 0.239 176.867 176.600 0.046 0.000 0.939 145 E CA 0.095 56.538 56.400 0.072 0.000 0.884 145 E CB 0.686 30.430 29.700 0.073 0.000 0.850 145 E HN 0.051 nan 8.360 nan 0.000 0.481 146 V N 3.491 123.429 119.914 0.039 0.000 2.276 146 V HA 0.073 4.202 4.120 0.014 0.000 0.249 146 V C 0.001 176.102 176.094 0.011 0.000 1.160 146 V CA -0.236 62.074 62.300 0.016 0.000 1.042 146 V CB -0.095 31.728 31.823 0.000 0.000 1.224 146 V HN 0.112 nan 8.190 nan 0.000 0.496 147 E N 4.212 124.420 120.200 0.013 0.000 2.467 147 E HA 0.046 4.404 4.350 0.014 0.000 0.264 147 E C 0.608 177.209 176.600 0.002 0.000 1.020 147 E CA 0.819 57.225 56.400 0.009 0.000 0.945 147 E CB 0.071 29.777 29.700 0.009 0.000 0.942 147 E HN 0.790 nan 8.360 nan 0.000 0.449 148 N N 0.816 119.517 118.700 0.000 0.000 6.279 148 N HA -0.241 4.507 4.740 0.014 0.000 0.398 148 N C -0.920 174.585 175.510 -0.009 0.000 0.957 148 N CA 0.978 54.025 53.050 -0.004 0.000 2.046 148 N CB -0.516 37.970 38.487 -0.003 0.000 0.707 148 N HN 0.378 nan 8.380 nan 0.000 0.557 149 S N 0.517 116.211 115.700 -0.010 0.000 3.638 149 S HA 0.066 4.544 4.470 0.014 0.000 0.225 149 S C 1.190 175.782 174.600 -0.013 0.000 1.069 149 S CA -0.380 57.812 58.200 -0.013 0.000 1.170 149 S CB -0.319 62.874 63.200 -0.012 0.000 1.603 149 S HN 0.359 nan 8.310 nan 0.000 0.518 150 V N 1.702 121.607 119.914 -0.015 0.000 2.339 150 V HA 0.176 4.304 4.120 0.014 0.000 0.234 150 V C 0.751 176.833 176.094 -0.019 0.000 1.053 150 V CA 0.788 63.080 62.300 -0.014 0.000 1.042 150 V CB -0.431 31.385 31.823 -0.012 0.000 0.678 150 V HN 0.735 nan 8.190 nan 0.000 0.475 151 T N 0.157 114.696 114.554 -0.026 0.000 2.983 151 T HA 0.064 4.422 4.350 0.014 0.000 0.419 151 T C -1.151 173.524 174.700 -0.041 0.000 1.428 151 T CA -0.699 61.380 62.100 -0.034 0.000 0.974 151 T CB -0.314 68.537 68.868 -0.029 0.000 1.621 151 T HN 0.184 nan 8.240 nan 0.000 0.441 152 L N 3.013 124.203 121.223 -0.056 0.000 2.344 152 L HA 0.631 4.979 4.340 0.014 0.000 0.272 152 L C -1.778 175.047 176.870 -0.076 0.000 1.035 152 L CA -2.185 52.614 54.840 -0.067 0.000 0.807 152 L CB 0.861 42.866 42.059 -0.091 0.000 1.237 152 L HN 0.408 nan 8.230 nan 0.000 0.442 153 P HA 0.251 nan 4.420 nan 0.000 0.268 153 P C -0.931 176.284 177.300 -0.141 0.000 1.208 153 P CA 0.106 63.156 63.100 -0.083 0.000 0.777 153 P CB 0.591 32.257 31.700 -0.057 0.000 0.875 154 L N 0.812 121.957 121.223 -0.129 0.000 2.327 154 L HA 0.479 4.827 4.340 0.014 0.000 0.258 154 L C -0.087 176.716 176.870 -0.112 0.000 1.024 154 L CA -1.001 53.730 54.840 -0.183 0.000 0.825 154 L CB 1.291 43.280 42.059 -0.117 0.000 1.386 154 L HN 0.263 nan 8.230 nan 0.000 0.417 155 F N 0.894 120.743 119.950 -0.167 0.000 2.472 155 F HA 0.257 4.793 4.527 0.014 0.000 0.364 155 F C 0.864 176.458 175.800 -0.342 0.000 1.090 155 F CA -0.401 57.385 58.000 -0.356 0.000 1.188 155 F CB 1.397 40.174 39.000 -0.372 0.000 1.105 155 F HN 0.477 nan 8.300 nan 0.000 0.536 156 T N -0.886 113.552 114.554 -0.194 0.000 2.910 156 T HA 0.283 4.642 4.350 0.014 0.000 0.287 156 T C 0.604 175.203 174.700 -0.168 0.000 1.050 156 T CA -0.866 61.163 62.100 -0.118 0.000 1.011 156 T CB 1.682 70.519 68.868 -0.051 0.000 1.195 156 T HN 0.432 nan 8.240 nan 0.000 0.540 157 E N 0.534 120.723 120.200 -0.017 0.000 2.401 157 E HA 0.005 4.363 4.350 0.014 0.000 0.199 157 E C 1.675 178.324 176.600 0.081 0.000 1.023 157 E CA 1.480 57.922 56.400 0.070 0.000 0.859 157 E CB -0.316 29.410 29.700 0.044 0.000 0.780 157 E HN 0.857 nan 8.360 nan 0.000 0.523 158 T N -3.214 111.354 114.554 0.023 0.000 3.176 158 T HA 0.168 4.526 4.350 0.014 0.000 0.263 158 T C 0.565 175.293 174.700 0.047 0.000 1.021 158 T CA -0.498 61.625 62.100 0.039 0.000 0.905 158 T CB 0.097 68.975 68.868 0.016 0.000 1.057 158 T HN -0.212 nan 8.240 nan 0.000 0.558 159 T N 3.327 117.885 114.554 0.007 0.000 2.907 159 T HA 0.575 4.933 4.350 0.014 0.000 0.298 159 T C 0.648 175.483 174.700 0.225 0.000 1.017 159 T CA -0.336 61.776 62.100 0.020 0.000 1.118 159 T CB 0.759 69.495 68.868 -0.221 0.000 0.948 159 T HN 0.593 nan 8.240 nan 0.000 0.531 160 A N 3.194 126.130 122.820 0.194 0.000 2.511 160 A HA 0.310 4.638 4.320 0.014 0.000 0.242 160 A C -0.250 177.545 177.584 0.351 0.000 1.069 160 A CA -0.236 51.939 52.037 0.229 0.000 0.763 160 A CB -0.281 18.805 19.000 0.143 0.000 1.001 160 A HN 0.709 nan 8.150 nan 0.000 0.498 161 Y N 0.442 120.797 120.300 0.090 0.000 2.511 161 Y HA 0.297 4.855 4.550 0.013 0.000 0.332 161 Y C 0.949 176.861 175.900 0.020 0.000 1.177 161 Y CA 0.499 58.609 58.100 0.016 0.000 1.422 161 Y CB 0.812 39.280 38.460 0.014 0.000 1.271 161 Y HN 0.817 nan 8.280 nan 0.000 0.550 162 A N 5.337 128.180 122.820 0.039 0.000 3.411 162 A HA 0.372 4.700 4.320 0.014 0.000 0.238 162 A C -2.811 174.760 177.584 -0.021 0.000 1.140 162 A CA -1.131 50.933 52.037 0.044 0.000 0.980 162 A CB -0.184 18.862 19.000 0.077 0.000 1.371 162 A HN 0.412 nan 8.150 nan 0.000 0.700 163 P HA 0.080 nan 4.420 nan 0.000 0.262 163 P C 0.934 178.224 177.300 -0.017 0.000 1.182 163 P CA 0.827 63.871 63.100 -0.092 0.000 0.761 163 P CB 0.994 32.628 31.700 -0.111 0.000 0.795 164 S N -0.093 115.611 115.700 0.005 0.000 2.559 164 S HA 0.202 4.680 4.470 0.014 0.000 0.226 164 S C 0.551 175.179 174.600 0.046 0.000 1.000 164 S CA -0.282 57.944 58.200 0.043 0.000 0.948 164 S CB -0.101 63.146 63.200 0.078 0.000 0.870 164 S HN 0.511 nan 8.310 nan 0.000 0.497 165 S N 0.516 116.239 115.700 0.038 0.000 2.634 165 S HA 0.655 5.133 4.470 0.014 0.000 0.296 165 S C -2.718 171.907 174.600 0.042 0.000 1.104 165 S CA -1.405 56.819 58.200 0.041 0.000 0.920 165 S CB 1.604 64.842 63.200 0.063 0.000 1.111 165 S HN -0.147 nan 8.310 nan 0.000 0.493 166 P HA -0.100 nan 4.420 nan 0.000 0.215 166 P C 1.077 178.472 177.300 0.159 0.000 1.153 166 P CA 1.040 64.201 63.100 0.103 0.000 0.853 166 P CB -0.178 31.510 31.700 -0.021 0.000 0.788 167 Y N 1.303 121.546 120.300 -0.096 0.000 2.114 167 Y HA -0.242 4.315 4.550 0.012 0.000 0.284 167 Y C 2.435 178.346 175.900 0.018 0.000 1.143 167 Y CA 2.226 60.306 58.100 -0.032 0.000 1.135 167 Y CB -1.159 37.242 38.460 -0.100 0.000 0.980 167 Y HN -0.004 nan 8.280 nan 0.000 0.499 168 S N 0.473 116.050 115.700 -0.206 0.000 2.399 168 S HA -0.185 4.293 4.470 0.014 0.000 0.231 168 S C 2.236 176.673 174.600 -0.272 0.000 1.022 168 S CA 1.022 59.009 58.200 -0.355 0.000 0.983 168 S CB -1.189 61.894 63.200 -0.195 0.000 0.803 168 S HN 0.560 nan 8.310 nan 0.000 0.480 169 A N 2.485 125.238 122.820 -0.111 0.000 1.902 169 A HA -0.048 4.280 4.320 0.014 0.000 0.217 169 A C 2.568 180.124 177.584 -0.046 0.000 1.181 169 A CA 2.123 54.129 52.037 -0.051 0.000 0.623 169 A CB -1.329 17.692 19.000 0.035 0.000 0.818 169 A HN 0.845 nan 8.150 nan 0.000 0.443 170 S N -0.293 115.407 115.700 0.001 0.000 2.382 170 S HA -0.152 4.326 4.470 0.014 0.000 0.228 170 S C 1.864 176.412 174.600 -0.086 0.000 1.027 170 S CA 1.335 59.541 58.200 0.011 0.000 0.991 170 S CB -0.251 63.050 63.200 0.167 0.000 0.823 170 S HN 0.437 nan 8.310 nan 0.000 0.469 171 K N 2.012 122.267 120.400 -0.242 0.000 2.097 171 K HA 0.217 4.545 4.320 0.014 0.000 0.205 171 K C 2.523 179.007 176.600 -0.194 0.000 1.050 171 K CA 1.237 57.375 56.287 -0.249 0.000 0.938 171 K CB -1.139 31.085 32.500 -0.460 0.000 0.718 171 K HN 0.506 nan 8.250 nan 0.000 0.442 172 A N 1.293 123.952 122.820 -0.268 0.000 1.940 172 A HA -0.147 4.181 4.320 0.014 0.000 0.219 172 A C 2.372 179.807 177.584 -0.247 0.000 1.176 172 A CA 2.057 53.922 52.037 -0.285 0.000 0.631 172 A CB -0.494 18.334 19.000 -0.286 0.000 0.814 172 A HN 0.258 nan 8.150 nan 0.000 0.446 173 S N 0.506 116.139 115.700 -0.111 0.000 2.368 173 S HA -0.153 4.325 4.470 0.014 0.000 0.224 173 S C 2.335 176.924 174.600 -0.018 0.000 1.029 173 S CA 1.577 59.770 58.200 -0.011 0.000 0.988 173 S CB -0.482 62.733 63.200 0.026 0.000 0.838 173 S HN 0.912 nan 8.310 nan 0.000 0.462 174 S N 2.231 117.918 115.700 -0.022 0.000 2.399 174 S HA -0.171 4.307 4.470 0.014 0.000 0.231 174 S C 1.287 175.787 174.600 -0.168 0.000 1.022 174 S CA 1.358 59.537 58.200 -0.036 0.000 0.983 174 S CB -0.590 62.687 63.200 0.129 0.000 0.803 174 S HN 0.306 nan 8.310 nan 0.000 0.480 175 D N 1.353 121.718 120.400 -0.058 0.000 2.097 175 D HA -0.086 4.562 4.640 0.014 0.000 0.195 175 D C 1.990 178.261 176.300 -0.048 0.000 0.989 175 D CA 1.471 55.445 54.000 -0.043 0.000 0.827 175 D CB -0.556 40.284 40.800 0.067 0.000 0.966 175 D HN 0.486 nan 8.370 nan 0.000 0.456 176 H N 0.156 119.227 119.070 0.002 0.000 2.353 176 H HA -0.017 4.547 4.556 0.013 0.000 0.300 176 H C 2.398 177.720 175.328 -0.010 0.000 1.090 176 H CA 0.614 56.645 56.048 -0.028 0.000 1.327 176 H CB -0.570 29.185 29.762 -0.012 0.000 1.383 176 H HN 0.187 nan 8.280 nan 0.000 0.508 177 L N -0.265 121.003 121.223 0.074 0.000 2.017 177 L HA -0.147 4.202 4.340 0.014 0.000 0.208 177 L C 2.674 179.514 176.870 -0.049 0.000 1.073 177 L CA 0.727 55.571 54.840 0.007 0.000 0.745 177 L CB -0.563 41.376 42.059 -0.200 0.000 0.894 177 L HN 0.056 nan 8.230 nan 0.000 0.432 178 V N -0.012 119.789 119.914 -0.188 0.000 2.332 178 V HA -0.308 3.820 4.120 0.014 0.000 0.248 178 V C 2.669 178.758 176.094 -0.008 0.000 1.055 178 V CA 1.860 64.046 62.300 -0.191 0.000 1.038 178 V CB -0.650 31.027 31.823 -0.243 0.000 0.651 178 V HN 0.428 nan 8.190 nan 0.000 0.450 179 R N -0.134 120.383 120.500 0.028 0.000 2.090 179 R HA -0.024 4.324 4.340 0.014 0.000 0.228 179 R C 2.439 178.779 176.300 0.066 0.000 1.110 179 R CA 1.301 57.425 56.100 0.041 0.000 0.973 179 R CB -0.562 29.753 30.300 0.024 0.000 0.869 179 R HN 0.528 nan 8.270 nan 0.000 0.440 180 A N 0.727 123.622 122.820 0.125 0.000 1.933 180 A HA -0.163 4.165 4.320 0.014 0.000 0.218 180 A C 1.829 179.474 177.584 0.101 0.000 1.175 180 A CA 0.783 52.882 52.037 0.104 0.000 0.628 180 A CB -0.812 18.292 19.000 0.173 0.000 0.814 180 A HN 0.480 nan 8.150 nan 0.000 0.444 181 W N 0.001 121.249 121.300 -0.087 0.000 2.402 181 W HA -0.175 4.492 4.660 0.012 0.000 0.286 181 W C 2.537 179.019 176.519 -0.062 0.000 1.221 181 W CA 1.555 58.887 57.345 -0.021 0.000 1.257 181 W CB -0.046 29.391 29.460 -0.038 0.000 1.120 181 W HN 0.503 nan 8.180 nan 0.000 0.551 182 R N 1.379 121.938 120.500 0.099 0.000 2.061 182 R HA -0.176 4.172 4.340 0.014 0.000 0.230 182 R C 2.191 178.465 176.300 -0.043 0.000 1.140 182 R CA 1.996 58.095 56.100 -0.002 0.000 0.940 182 R CB -1.169 29.129 30.300 -0.004 0.000 0.839 182 R HN -0.169 nan 8.270 nan 0.000 0.429 183 R N -0.287 120.178 120.500 -0.060 0.000 2.152 183 R HA 0.001 4.350 4.340 0.014 0.000 0.232 183 R C 1.546 177.747 176.300 -0.166 0.000 1.117 183 R CA 2.295 58.341 56.100 -0.091 0.000 0.981 183 R CB -0.625 29.624 30.300 -0.085 0.000 0.870 183 R HN 0.436 nan 8.270 nan 0.000 0.451 184 T N -1.099 113.273 114.554 -0.303 0.000 2.983 184 T HA 0.056 4.414 4.350 0.014 0.000 0.250 184 T C 0.366 174.717 174.700 -0.582 0.000 1.037 184 T CA 0.982 62.746 62.100 -0.559 0.000 1.142 184 T CB -0.062 68.226 68.868 -0.965 0.000 0.876 184 T HN 0.203 nan 8.240 nan 0.000 0.455 185 Y N 0.030 120.241 120.300 -0.148 0.000 2.481 185 Y HA 0.470 5.028 4.550 0.014 0.000 0.247 185 Y C 1.758 177.703 175.900 0.075 0.000 1.151 185 Y CA -0.618 57.447 58.100 -0.058 0.000 1.238 185 Y CB 0.178 38.564 38.460 -0.124 0.000 1.179 185 Y HN 0.262 nan 8.280 nan 0.000 0.524 186 G N 0.796 109.655 108.800 0.097 0.000 2.136 186 G HA2 -0.301 3.667 3.960 0.014 0.000 0.242 186 G HA3 -0.301 3.667 3.960 0.014 0.000 0.242 186 G C -0.094 174.647 174.900 -0.264 0.000 0.989 186 G CA 0.032 45.181 45.100 0.082 0.000 0.682 186 G HN 0.228 nan 8.290 nan 0.000 0.522 187 L N 1.360 122.346 121.223 -0.396 0.000 2.455 187 L HA 0.482 4.831 4.340 0.014 0.000 0.272 187 L C -1.637 174.981 176.870 -0.420 0.000 1.174 187 L CA -1.624 52.759 54.840 -0.762 0.000 0.869 187 L CB 0.393 42.273 42.059 -0.299 0.000 1.130 187 L HN -0.125 nan 8.230 nan 0.000 0.474 188 P HA 0.052 nan 4.420 nan 0.000 0.245 188 P C -0.972 176.317 177.300 -0.018 0.000 1.670 188 P CA 0.193 63.217 63.100 -0.126 0.000 1.146 188 P CB -0.564 31.115 31.700 -0.034 0.000 1.954 189 T N -0.062 114.496 114.554 0.006 0.000 2.945 189 T HA 0.741 5.099 4.350 0.014 0.000 0.286 189 T C -0.077 174.676 174.700 0.088 0.000 1.025 189 T CA -0.798 61.366 62.100 0.107 0.000 1.039 189 T CB 1.426 70.350 68.868 0.093 0.000 1.068 189 T HN -0.050 nan 8.240 nan 0.000 0.497 190 I N 0.845 121.498 120.570 0.140 0.000 2.769 190 I HA 0.587 4.765 4.170 0.014 0.000 0.298 190 I C -1.121 175.097 176.117 0.168 0.000 1.128 190 I CA -1.406 59.936 61.300 0.072 0.000 1.031 190 I CB 2.681 40.655 38.000 -0.044 0.000 1.235 190 I HN 0.435 nan 8.210 nan 0.000 0.423 191 V N 2.726 122.710 119.914 0.118 0.000 2.638 191 V HA 0.583 4.711 4.120 0.014 0.000 0.306 191 V C -0.295 175.895 176.094 0.159 0.000 1.052 191 V CA -0.493 61.928 62.300 0.202 0.000 0.885 191 V CB 2.192 34.122 31.823 0.178 0.000 0.999 191 V HN 0.881 nan 8.190 nan 0.000 0.424 192 T N 1.063 115.742 114.554 0.209 0.000 2.863 192 T HA 0.683 5.041 4.350 0.014 0.000 0.285 192 T C -0.761 173.993 174.700 0.090 0.000 1.009 192 T CA -0.870 61.340 62.100 0.184 0.000 0.989 192 T CB 1.575 70.601 68.868 0.264 0.000 1.004 192 T HN 0.545 nan 8.240 nan 0.000 0.455 193 N N 1.043 119.783 118.700 0.067 0.000 2.399 193 N HA 0.648 5.396 4.740 0.014 0.000 0.280 193 N C -0.428 175.079 175.510 -0.005 0.000 1.008 193 N CA -0.720 52.321 53.050 -0.016 0.000 0.894 193 N CB 1.398 39.852 38.487 -0.055 0.000 1.273 193 N HN 1.060 nan 8.380 nan 0.000 0.486 194 C N 0.175 119.424 119.300 -0.084 0.000 2.771 194 C HA 0.882 5.350 4.460 0.014 0.000 0.333 194 C C 0.823 175.745 174.990 -0.114 0.000 1.267 194 C CA -0.843 58.084 59.018 -0.151 0.000 1.721 194 C CB 0.811 28.267 27.740 -0.473 0.000 2.222 194 C HN 0.727 nan 8.230 nan 0.000 0.485 195 S N 0.867 116.517 115.700 -0.083 0.000 2.646 195 S HA 0.405 4.884 4.470 0.014 0.000 0.273 195 S C -0.319 174.229 174.600 -0.086 0.000 1.168 195 S CA -0.431 57.745 58.200 -0.039 0.000 1.013 195 S CB -0.288 62.916 63.200 0.007 0.000 1.098 195 S HN 0.842 nan 8.310 nan 0.000 0.544 196 N N 1.911 120.513 118.700 -0.163 0.000 2.411 196 N HA 0.130 4.878 4.740 0.014 0.000 0.265 196 N C -0.400 175.165 175.510 0.091 0.000 1.266 196 N CA 0.443 53.367 53.050 -0.210 0.000 0.889 196 N CB -0.402 37.550 38.487 -0.892 0.000 1.069 196 N HN 0.492 nan 8.380 nan 0.000 0.476 197 N N 1.318 120.162 118.700 0.239 0.000 2.508 197 N HA 0.366 5.114 4.740 0.014 0.000 0.285 197 N C -1.005 174.907 175.510 0.669 0.000 1.144 197 N CA -0.412 52.845 53.050 0.345 0.000 0.978 197 N CB 1.009 39.570 38.487 0.122 0.000 1.180 197 N HN 0.524 nan 8.380 nan 0.000 0.484 198 Y N -1.665 118.918 120.300 0.473 0.000 2.638 198 Y HA 0.758 5.316 4.550 0.013 0.000 0.335 198 Y C -0.143 175.955 175.900 0.330 0.000 1.155 198 Y CA -0.783 57.618 58.100 0.502 0.000 1.046 198 Y CB 1.100 39.902 38.460 0.570 0.000 1.303 198 Y HN 0.742 nan 8.280 nan 0.000 0.460 199 G N 0.258 109.203 108.800 0.242 0.000 2.325 199 G HA2 0.259 4.228 3.960 0.014 0.000 0.285 199 G HA3 0.259 4.228 3.960 0.014 0.000 0.285 199 G C -3.452 171.354 174.900 -0.156 0.000 1.303 199 G CA -1.041 43.998 45.100 -0.101 0.000 0.970 199 G HN 0.580 nan 8.290 nan 0.000 0.490 200 P HA 0.392 nan 4.420 nan 0.000 0.267 200 P C -0.382 176.238 177.300 -1.134 0.000 1.200 200 P CA 0.902 62.987 63.100 -1.691 0.000 0.772 200 P CB -0.111 30.366 31.700 -2.039 0.000 0.855 201 Y N -2.972 116.241 120.300 -1.811 0.000 4.668 201 Y HA -0.280 4.278 4.550 0.014 0.000 0.234 201 Y C 0.700 176.545 175.900 -0.093 0.000 1.056 201 Y CA 0.488 57.949 58.100 -1.065 0.000 2.025 201 Y CB -2.802 35.322 38.460 -0.560 0.000 1.613 201 Y HN 0.534 nan 8.280 nan 0.000 0.653 202 H N 0.386 119.397 119.070 -0.098 0.000 2.690 202 H HA 0.259 4.823 4.556 0.013 0.000 0.314 202 H C 0.425 175.964 175.328 0.351 0.000 1.069 202 H CA -0.974 54.901 56.048 -0.288 0.000 1.436 202 H CB 0.365 29.865 29.762 -0.436 0.000 1.462 202 H HN -0.023 nan 8.280 nan 0.000 0.511 203 F N 5.893 125.975 119.950 0.219 0.000 2.628 203 F HA -0.043 4.492 4.527 0.014 0.000 0.362 203 F C -1.196 174.630 175.800 0.044 0.000 1.148 203 F CA -1.722 56.394 58.000 0.193 0.000 1.352 203 F CB 0.254 39.287 39.000 0.055 0.000 1.081 203 F HN 0.640 nan 8.300 nan 0.000 0.605 204 P HA -0.199 nan 4.420 nan 0.000 0.217 204 P C 0.666 177.944 177.300 -0.037 0.000 1.148 204 P CA 1.664 64.777 63.100 0.021 0.000 0.828 204 P CB 0.156 31.842 31.700 -0.023 0.000 0.783 205 E N -1.268 118.937 120.200 0.009 0.000 2.481 205 E HA -0.001 4.357 4.350 0.014 0.000 0.195 205 E C 0.473 177.041 176.600 -0.054 0.000 1.047 205 E CA 0.450 56.842 56.400 -0.013 0.000 0.867 205 E CB -0.460 29.254 29.700 0.023 0.000 0.858 205 E HN 0.189 nan 8.360 nan 0.000 0.513 206 K N 0.851 121.171 120.400 -0.133 0.000 2.276 206 K HA 0.019 4.347 4.320 0.014 0.000 0.259 206 K C 1.194 177.696 176.600 -0.163 0.000 1.001 206 K CA -0.373 55.775 56.287 -0.232 0.000 0.927 206 K CB 0.595 32.672 32.500 -0.704 0.000 0.969 206 K HN 0.008 nan 8.250 nan 0.000 0.490 207 L N 2.681 123.871 121.223 -0.054 0.000 1.965 207 L HA -0.251 4.097 4.340 0.014 0.000 0.226 207 L C 2.031 178.857 176.870 -0.074 0.000 1.083 207 L CA 1.905 56.750 54.840 0.008 0.000 0.790 207 L CB -0.708 41.436 42.059 0.142 0.000 0.898 207 L HN 0.716 nan 8.230 nan 0.000 0.439 208 I N -0.623 119.892 120.570 -0.092 0.000 2.226 208 I HA -0.221 3.957 4.170 0.014 0.000 0.245 208 I C -0.281 175.719 176.117 -0.195 0.000 1.100 208 I CA 1.434 62.647 61.300 -0.145 0.000 1.374 208 I CB -1.429 36.508 38.000 -0.105 0.000 1.057 208 I HN 0.312 nan 8.210 nan 0.000 0.413 209 P HA -0.173 nan 4.420 nan 0.000 0.216 209 P C 1.810 178.897 177.300 -0.355 0.000 1.153 209 P CA 1.057 63.855 63.100 -0.502 0.000 0.848 209 P CB 0.035 31.447 31.700 -0.479 0.000 0.787 210 L N -0.516 120.573 121.223 -0.223 0.000 2.083 210 L HA -0.129 4.220 4.340 0.014 0.000 0.209 210 L C 2.073 178.853 176.870 -0.149 0.000 1.083 210 L CA 1.868 56.616 54.840 -0.152 0.000 0.752 210 L CB -1.162 40.843 42.059 -0.090 0.000 0.899 210 L HN -0.178 nan 8.230 nan 0.000 0.433 211 V N -0.257 119.563 119.914 -0.157 0.000 2.358 211 V HA -0.289 3.839 4.120 0.014 0.000 0.246 211 V C 2.494 178.478 176.094 -0.183 0.000 1.047 211 V CA 2.061 64.266 62.300 -0.159 0.000 1.035 211 V CB -0.462 31.265 31.823 -0.160 0.000 0.658 211 V HN 0.408 nan 8.190 nan 0.000 0.452 212 I N -0.372 120.072 120.570 -0.210 0.000 2.179 212 I HA -0.259 3.919 4.170 0.014 0.000 0.242 212 I C 2.342 178.348 176.117 -0.185 0.000 1.088 212 I CA 1.677 62.851 61.300 -0.211 0.000 1.357 212 I CB -0.385 37.485 38.000 -0.217 0.000 1.051 212 I HN 0.252 nan 8.210 nan 0.000 0.409 213 L N 0.243 121.355 121.223 -0.184 0.000 2.027 213 L HA -0.185 4.163 4.340 0.014 0.000 0.206 213 L C 2.199 179.012 176.870 -0.095 0.000 1.074 213 L CA 1.711 56.479 54.840 -0.120 0.000 0.745 213 L CB -0.837 41.155 42.059 -0.111 0.000 0.898 213 L HN 0.306 nan 8.230 nan 0.000 0.433 214 N N -0.060 118.579 118.700 -0.101 0.000 2.104 214 N HA -0.194 4.554 4.740 0.014 0.000 0.190 214 N C 1.939 177.408 175.510 -0.069 0.000 1.024 214 N CA 1.016 54.019 53.050 -0.078 0.000 0.853 214 N CB -0.128 38.308 38.487 -0.084 0.000 1.008 214 N HN 0.327 nan 8.380 nan 0.000 0.424 215 A N 1.517 124.274 122.820 -0.104 0.000 1.851 215 A HA -0.152 4.176 4.320 0.014 0.000 0.216 215 A C 2.162 179.724 177.584 -0.037 0.000 1.195 215 A CA 1.252 53.229 52.037 -0.099 0.000 0.622 215 A CB -0.919 17.928 19.000 -0.255 0.000 0.831 215 A HN 0.178 nan 8.150 nan 0.000 0.444 216 L N -0.712 120.448 121.223 -0.105 0.000 2.083 216 L HA -0.189 4.160 4.340 0.014 0.000 0.209 216 L C 2.351 179.241 176.870 0.033 0.000 1.083 216 L CA 1.549 56.377 54.840 -0.020 0.000 0.752 216 L CB -0.613 41.411 42.059 -0.057 0.000 0.899 216 L HN 0.449 nan 8.230 nan 0.000 0.433 217 E N -0.032 120.168 120.200 -0.000 0.000 2.472 217 E HA -0.088 4.271 4.350 0.014 0.000 0.200 217 E C 1.543 178.152 176.600 0.016 0.000 1.046 217 E CA 0.509 56.910 56.400 0.002 0.000 0.871 217 E CB -0.093 29.597 29.700 -0.016 0.000 0.806 217 E HN 0.601 nan 8.360 nan 0.000 0.533 218 G N 1.739 110.564 108.800 0.041 0.000 2.184 218 G HA2 -0.338 3.630 3.960 0.014 0.000 0.264 218 G HA3 -0.338 3.630 3.960 0.014 0.000 0.264 218 G C 0.299 175.205 174.900 0.010 0.000 0.975 218 G CA 0.570 45.695 45.100 0.043 0.000 0.642 218 G HN 0.203 nan 8.290 nan 0.000 0.536 219 K N 0.666 121.062 120.400 -0.007 0.000 2.136 219 K HA 0.396 4.724 4.320 0.014 0.000 0.237 219 K C -2.316 174.261 176.600 -0.039 0.000 1.048 219 K CA -1.353 54.919 56.287 -0.025 0.000 0.880 219 K CB 0.219 32.699 32.500 -0.034 0.000 1.105 219 K HN 0.076 nan 8.250 nan 0.000 0.507 220 P HA 0.135 nan 4.420 nan 0.000 0.278 220 P C -0.910 176.325 177.300 -0.109 0.000 1.238 220 P CA -0.076 62.978 63.100 -0.078 0.000 0.794 220 P CB 0.467 32.121 31.700 -0.076 0.000 0.955 221 L N 3.701 124.836 121.223 -0.146 0.000 2.417 221 L HA 0.354 4.702 4.340 0.014 0.000 0.258 221 L C -2.078 174.635 176.870 -0.261 0.000 1.088 221 L CA -2.057 52.668 54.840 -0.191 0.000 0.975 221 L CB 0.817 42.751 42.059 -0.209 0.000 1.341 221 L HN 0.156 nan 8.230 nan 0.000 0.431 222 P HA 0.249 nan 4.420 nan 0.000 0.276 222 P C -0.693 176.283 177.300 -0.540 0.000 1.230 222 P CA -0.169 62.711 63.100 -0.368 0.000 0.776 222 P CB 1.911 33.424 31.700 -0.312 0.000 0.888 223 I N 3.232 123.452 120.570 -0.584 0.000 2.530 223 I HA 0.276 4.454 4.170 0.014 0.000 0.297 223 I C 1.220 177.060 176.117 -0.461 0.000 1.011 223 I CA -0.885 60.091 61.300 -0.541 0.000 1.107 223 I CB 1.070 38.795 38.000 -0.458 0.000 1.285 223 I HN 0.329 nan 8.210 nan 0.000 0.436 224 Y N 3.341 123.677 120.300 0.061 0.000 2.314 224 Y HA 0.227 4.786 4.550 0.014 0.000 0.259 224 Y C 1.897 177.886 175.900 0.150 0.000 1.052 224 Y CA 1.331 59.489 58.100 0.096 0.000 1.056 224 Y CB -1.007 37.505 38.460 0.086 0.000 1.023 224 Y HN 0.594 nan 8.280 nan 0.000 0.471 225 G N 0.049 109.057 108.800 0.346 0.000 3.022 225 G HA2 0.049 4.017 3.960 0.014 0.000 0.157 225 G HA3 0.049 4.017 3.960 0.014 0.000 0.157 225 G C 0.445 175.496 174.900 0.252 0.000 1.691 225 G CA -0.295 44.951 45.100 0.242 0.000 1.079 225 G HN 0.251 nan 8.290 nan 0.000 0.549 226 K N 0.275 120.786 120.400 0.185 0.000 2.505 226 K HA 0.295 4.623 4.320 0.014 0.000 0.192 226 K C 1.221 177.974 176.600 0.255 0.000 1.025 226 K CA 0.570 56.959 56.287 0.170 0.000 1.086 226 K CB 0.360 32.904 32.500 0.074 0.000 0.840 226 K HN 0.725 nan 8.250 nan 0.000 0.514 227 G N 1.676 110.631 108.800 0.259 0.000 2.160 227 G HA2 -0.285 3.683 3.960 0.014 0.000 0.251 227 G HA3 -0.285 3.683 3.960 0.014 0.000 0.251 227 G C 0.422 175.428 174.900 0.177 0.000 1.008 227 G CA 0.402 45.638 45.100 0.227 0.000 0.724 227 G HN 0.311 nan 8.290 nan 0.000 0.514 228 D N 0.333 120.824 120.400 0.152 0.000 2.106 228 D HA -0.068 4.580 4.640 0.014 0.000 0.191 228 D C 1.545 177.927 176.300 0.136 0.000 0.997 228 D CA 1.377 55.455 54.000 0.129 0.000 0.834 228 D CB -0.058 40.759 40.800 0.028 0.000 0.956 228 D HN 0.675 nan 8.370 nan 0.000 0.448 229 Q N 0.323 120.144 119.800 0.035 0.000 2.549 229 Q HA 0.019 4.367 4.340 0.014 0.000 0.347 229 Q C -0.127 175.876 176.000 0.005 0.000 1.081 229 Q CA 0.770 56.545 55.803 -0.047 0.000 1.093 229 Q CB 0.199 28.876 28.738 -0.103 0.000 1.067 229 Q HN 0.302 nan 8.270 nan 0.000 0.398 230 I N 3.148 123.687 120.570 -0.051 0.000 2.404 230 I HA 0.499 4.678 4.170 0.014 0.000 0.293 230 I C 0.001 176.043 176.117 -0.125 0.000 0.992 230 I CA -0.907 60.358 61.300 -0.058 0.000 1.149 230 I CB 1.251 39.192 38.000 -0.098 0.000 1.315 230 I HN 0.432 nan 8.210 nan 0.000 0.446 231 R N 3.096 123.546 120.500 -0.084 0.000 2.740 231 R HA 0.324 4.672 4.340 0.014 0.000 0.273 231 R C -1.407 174.742 176.300 -0.251 0.000 0.998 231 R CA -0.907 55.058 56.100 -0.226 0.000 0.900 231 R CB 2.006 32.037 30.300 -0.449 0.000 1.223 231 R HN 0.509 nan 8.270 nan 0.000 0.466 232 D N 1.359 121.608 120.400 -0.252 0.000 2.359 232 D HA 0.182 4.830 4.640 0.014 0.000 0.230 232 D C -0.787 175.391 176.300 -0.203 0.000 1.118 232 D CA -0.298 53.634 54.000 -0.112 0.000 0.844 232 D CB 0.481 41.285 40.800 0.006 0.000 1.059 232 D HN 0.216 nan 8.370 nan 0.000 0.493 233 W N 4.470 125.833 121.300 0.105 0.000 2.331 233 W HA 0.343 5.011 4.660 0.013 0.000 0.306 233 W C -0.044 176.772 176.519 0.495 0.000 1.162 233 W CA -0.953 56.559 57.345 0.278 0.000 1.232 233 W CB 0.800 30.340 29.460 0.134 0.000 1.235 233 W HN 0.226 nan 8.180 nan 0.000 0.479 234 L N 5.567 127.180 121.223 0.651 0.000 2.305 234 L HA 0.429 4.777 4.340 0.014 0.000 0.284 234 L C -0.881 176.214 176.870 0.375 0.000 1.013 234 L CA -1.240 53.885 54.840 0.474 0.000 0.819 234 L CB 0.256 42.434 42.059 0.198 0.000 1.227 234 L HN 0.377 nan 8.230 nan 0.000 0.417 235 Y N 4.183 124.531 120.300 0.080 0.000 2.544 235 Y HA 0.066 4.625 4.550 0.014 0.000 0.330 235 Y C 1.221 177.004 175.900 -0.197 0.000 1.136 235 Y CA 0.770 58.642 58.100 -0.379 0.000 1.417 235 Y CB 1.289 39.602 38.460 -0.245 0.000 1.229 235 Y HN 0.607 nan 8.280 nan 0.000 0.532 236 V N 5.357 124.829 119.914 -0.736 0.000 2.324 236 V HA -0.277 3.851 4.120 0.014 0.000 0.250 236 V C 1.789 177.593 176.094 -0.483 0.000 1.060 236 V CA 2.649 64.582 62.300 -0.612 0.000 1.042 236 V CB -0.132 31.174 31.823 -0.862 0.000 0.650 236 V HN 0.878 nan 8.190 nan 0.000 0.450 237 E N -0.494 119.350 120.200 -0.594 0.000 2.153 237 E HA -0.188 4.170 4.350 0.014 0.000 0.194 237 E C 1.979 178.543 176.600 -0.061 0.000 0.988 237 E CA 1.339 57.587 56.400 -0.252 0.000 0.811 237 E CB -0.406 29.253 29.700 -0.069 0.000 0.746 237 E HN 0.675 nan 8.360 nan 0.000 0.466 238 D N -0.206 120.258 120.400 0.107 0.000 2.117 238 D HA -0.127 4.521 4.640 0.014 0.000 0.198 238 D C 1.915 178.358 176.300 0.238 0.000 0.982 238 D CA 0.813 54.981 54.000 0.281 0.000 0.828 238 D CB -0.279 40.773 40.800 0.420 0.000 0.967 238 D HN 0.419 nan 8.370 nan 0.000 0.464 239 H N 0.361 119.403 119.070 -0.047 0.000 2.319 239 H HA -0.122 4.442 4.556 0.013 0.000 0.299 239 H C 1.943 177.116 175.328 -0.259 0.000 1.092 239 H CA 1.352 57.279 56.048 -0.202 0.000 1.302 239 H CB 0.282 29.909 29.762 -0.225 0.000 1.373 239 H HN 0.071 nan 8.280 nan 0.000 0.497 240 A N 1.306 123.951 122.820 -0.293 0.000 1.892 240 A HA -0.230 4.099 4.320 0.014 0.000 0.218 240 A C 2.473 179.821 177.584 -0.393 0.000 1.188 240 A CA 1.761 53.561 52.037 -0.394 0.000 0.631 240 A CB -0.567 18.208 19.000 -0.375 0.000 0.822 240 A HN 0.463 nan 8.150 nan 0.000 0.447 241 R N -0.792 119.491 120.500 -0.360 0.000 2.073 241 R HA -0.061 4.288 4.340 0.014 0.000 0.234 241 R C 2.553 178.794 176.300 -0.098 0.000 1.134 241 R CA 1.189 57.125 56.100 -0.273 0.000 0.952 241 R CB -0.499 29.781 30.300 -0.033 0.000 0.850 241 R HN 0.525 nan 8.270 nan 0.000 0.433 242 A N 1.402 124.066 122.820 -0.260 0.000 1.883 242 A HA -0.158 4.170 4.320 0.014 0.000 0.217 242 A C 2.200 179.583 177.584 -0.334 0.000 1.186 242 A CA 1.276 52.915 52.037 -0.663 0.000 0.624 242 A CB -0.636 17.521 19.000 -1.404 0.000 0.822 242 A HN 0.181 nan 8.150 nan 0.000 0.444 243 L N -1.453 119.615 121.223 -0.257 0.000 2.042 243 L HA -0.240 4.108 4.340 0.014 0.000 0.210 243 L C 2.751 179.627 176.870 0.010 0.000 1.076 243 L CA 1.840 56.619 54.840 -0.102 0.000 0.749 243 L CB -0.834 41.059 42.059 -0.276 0.000 0.893 243 L HN 0.642 nan 8.230 nan 0.000 0.432 244 H N -0.060 118.956 119.070 -0.090 0.000 2.389 244 H HA -0.191 4.373 4.556 0.013 0.000 0.299 244 H C 2.353 177.673 175.328 -0.013 0.000 1.081 244 H CA 1.707 57.750 56.048 -0.009 0.000 1.345 244 H CB 0.154 29.967 29.762 0.086 0.000 1.393 244 H HN 0.264 nan 8.280 nan 0.000 0.520 245 M N 0.147 119.730 119.600 -0.029 0.000 2.080 245 M HA -0.185 4.303 4.480 0.014 0.000 0.260 245 M C 2.399 178.587 176.300 -0.186 0.000 1.068 245 M CA 1.574 56.818 55.300 -0.094 0.000 1.109 245 M CB 0.006 32.596 32.600 -0.017 0.000 1.342 245 M HN 0.116 nan 8.290 nan 0.000 0.405 246 V N -0.966 118.818 119.914 -0.217 0.000 2.295 246 V HA -0.244 3.884 4.120 0.014 0.000 0.246 246 V C 2.170 178.116 176.094 -0.247 0.000 1.049 246 V CA 1.806 63.926 62.300 -0.300 0.000 1.024 246 V CB -0.697 30.909 31.823 -0.362 0.000 0.648 246 V HN 0.468 nan 8.190 nan 0.000 0.447 247 V N 0.747 120.570 119.914 -0.153 0.000 2.626 247 V HA -0.198 3.930 4.120 0.014 0.000 0.252 247 V C 2.570 178.574 176.094 -0.149 0.000 1.067 247 V CA 2.647 64.887 62.300 -0.101 0.000 1.081 247 V CB -0.225 31.616 31.823 0.030 0.000 0.686 247 V HN 0.878 nan 8.190 nan 0.000 0.468 248 T N -3.555 110.868 114.554 -0.219 0.000 3.031 248 T HA 0.067 4.425 4.350 0.014 0.000 0.254 248 T C 1.417 176.043 174.700 -0.122 0.000 1.060 248 T CA 0.680 62.663 62.100 -0.196 0.000 1.135 248 T CB -0.030 68.651 68.868 -0.312 0.000 0.896 248 T HN 0.464 nan 8.240 nan 0.000 0.472 249 E N 1.224 121.347 120.200 -0.127 0.000 2.511 249 E HA 0.299 4.657 4.350 0.014 0.000 0.209 249 E C 1.121 177.681 176.600 -0.067 0.000 0.986 249 E CA -0.080 56.272 56.400 -0.081 0.000 0.974 249 E CB 0.371 30.026 29.700 -0.076 0.000 1.030 249 E HN 0.595 nan 8.360 nan 0.000 0.490 250 G N 1.599 110.344 108.800 -0.092 0.000 2.491 250 G HA2 0.065 4.033 3.960 0.014 0.000 0.242 250 G HA3 0.065 4.033 3.960 0.014 0.000 0.242 250 G C -0.141 174.803 174.900 0.073 0.000 1.266 250 G CA -0.253 44.846 45.100 -0.001 0.000 0.844 250 G HN -0.067 nan 8.290 nan 0.000 0.571 251 K N 1.483 121.984 120.400 0.168 0.000 2.227 251 K HA 0.516 4.844 4.320 0.014 0.000 0.280 251 K C 0.551 177.186 176.600 0.058 0.000 1.041 251 K CA -0.611 55.734 56.287 0.098 0.000 0.905 251 K CB 0.834 33.395 32.500 0.102 0.000 1.068 251 K HN 0.566 nan 8.250 nan 0.000 0.470 252 A N 2.846 125.688 122.820 0.037 0.000 2.567 252 A HA 0.290 4.618 4.320 0.014 0.000 0.240 252 A C 1.150 178.735 177.584 0.001 0.000 1.053 252 A CA 1.051 53.100 52.037 0.019 0.000 0.755 252 A CB -0.616 18.401 19.000 0.027 0.000 0.978 252 A HN 1.166 nan 8.150 nan 0.000 0.507 253 G N 1.198 109.991 108.800 -0.013 0.000 2.157 253 G HA2 -0.169 3.799 3.960 0.014 0.000 0.248 253 G HA3 -0.169 3.799 3.960 0.014 0.000 0.248 253 G C 0.018 174.875 174.900 -0.073 0.000 0.979 253 G CA 0.426 45.508 45.100 -0.030 0.000 0.650 253 G HN 0.813 nan 8.290 nan 0.000 0.529 254 E N 0.226 120.355 120.200 -0.118 0.000 2.227 254 E HA 0.673 5.031 4.350 0.014 0.000 0.268 254 E C -0.187 176.180 176.600 -0.388 0.000 0.990 254 E CA -0.129 56.100 56.400 -0.285 0.000 0.856 254 E CB 1.463 30.927 29.700 -0.392 0.000 1.159 254 E HN 0.124 nan 8.360 nan 0.000 0.401 255 T N 1.654 115.906 114.554 -0.504 0.000 2.841 255 T HA 0.542 4.900 4.350 0.014 0.000 0.283 255 T C -1.137 173.242 174.700 -0.534 0.000 1.000 255 T CA -0.503 61.387 62.100 -0.350 0.000 0.977 255 T CB 0.380 69.186 68.868 -0.102 0.000 0.979 255 T HN 0.198 nan 8.240 nan 0.000 0.446 256 Y N 1.733 122.055 120.300 0.037 0.000 2.373 256 Y HA 0.451 5.009 4.550 0.013 0.000 0.336 256 Y C 0.218 176.148 175.900 0.050 0.000 0.979 256 Y CA -1.272 56.847 58.100 0.032 0.000 1.080 256 Y CB 1.298 39.749 38.460 -0.015 0.000 1.190 256 Y HN 0.454 nan 8.280 nan 0.000 0.446 257 N N 3.251 122.083 118.700 0.220 0.000 2.518 257 N HA 0.554 5.302 4.740 0.014 0.000 0.283 257 N C -1.013 174.578 175.510 0.135 0.000 1.119 257 N CA -0.219 52.934 53.050 0.171 0.000 0.983 257 N CB 1.059 39.644 38.487 0.163 0.000 1.139 257 N HN 0.567 nan 8.380 nan 0.000 0.465 258 I N 0.479 121.087 120.570 0.064 0.000 2.499 258 I HA 0.590 4.768 4.170 0.014 0.000 0.288 258 I C 0.442 176.593 176.117 0.056 0.000 1.048 258 I CA -0.697 60.590 61.300 -0.022 0.000 1.062 258 I CB 2.134 39.993 38.000 -0.234 0.000 1.238 258 I HN 0.432 nan 8.210 nan 0.000 0.426 259 G N 2.536 111.493 108.800 0.261 0.000 2.684 259 G HA2 0.485 4.453 3.960 0.014 0.000 0.290 259 G HA3 0.485 4.453 3.960 0.014 0.000 0.290 259 G C 0.152 175.354 174.900 0.503 0.000 1.425 259 G CA -0.485 44.793 45.100 0.297 0.000 0.822 259 G HN 0.689 nan 8.290 nan 0.000 0.482 260 G N -1.029 108.015 108.800 0.406 0.000 3.262 260 G HA2 0.349 4.317 3.960 0.014 0.000 0.228 260 G HA3 0.349 4.317 3.960 0.014 0.000 0.228 260 G C 0.534 175.680 174.900 0.410 0.000 1.197 260 G CA 0.093 45.441 45.100 0.413 0.000 0.819 260 G HN 0.884 nan 8.290 nan 0.000 0.531 261 H N -0.372 118.806 119.070 0.179 0.000 2.677 261 H HA -0.180 4.384 4.556 0.013 0.000 0.321 261 H C 0.530 175.917 175.328 0.098 0.000 1.171 261 H CA 0.890 57.007 56.048 0.115 0.000 1.139 261 H CB -1.807 28.002 29.762 0.077 0.000 1.515 261 H HN 0.870 nan 8.280 nan 0.000 0.423 262 N N -1.387 117.421 118.700 0.179 0.000 3.179 262 N HA 0.582 5.330 4.740 0.014 0.000 0.250 262 N C -1.445 174.092 175.510 0.045 0.000 1.507 262 N CA -1.025 52.092 53.050 0.111 0.000 0.883 262 N CB 2.053 40.628 38.487 0.147 0.000 1.435 262 N HN 0.246 nan 8.380 nan 0.000 0.532 263 E N -0.700 119.499 120.200 -0.002 0.000 2.321 263 E HA 0.420 4.779 4.350 0.014 0.000 0.281 263 E C -1.761 174.801 176.600 -0.064 0.000 0.910 263 E CA -0.772 55.605 56.400 -0.038 0.000 0.770 263 E CB 1.078 30.743 29.700 -0.059 0.000 1.225 263 E HN 0.482 nan 8.360 nan 0.000 0.417 264 K N 2.770 123.141 120.400 -0.048 0.000 2.523 264 K HA 0.400 4.728 4.320 0.014 0.000 0.257 264 K C -1.080 175.531 176.600 0.017 0.000 0.932 264 K CA -0.850 55.391 56.287 -0.076 0.000 0.812 264 K CB 2.195 34.513 32.500 -0.304 0.000 1.326 264 K HN 0.375 nan 8.250 nan 0.000 0.433 265 K N 1.213 121.622 120.400 0.015 0.000 2.154 265 K HA 0.188 4.516 4.320 0.014 0.000 0.264 265 K C 0.945 177.603 176.600 0.096 0.000 1.008 265 K CA -0.552 55.774 56.287 0.065 0.000 0.937 265 K CB 0.619 33.163 32.500 0.073 0.000 1.002 265 K HN 0.367 nan 8.250 nan 0.000 0.469 266 N N 1.513 120.293 118.700 0.133 0.000 2.094 266 N HA -0.203 4.546 4.740 0.014 0.000 0.191 266 N C 1.619 177.197 175.510 0.113 0.000 1.023 266 N CA 0.996 54.128 53.050 0.138 0.000 0.857 266 N CB -0.263 38.328 38.487 0.175 0.000 1.013 266 N HN 0.495 nan 8.380 nan 0.000 0.426 267 L N 0.962 122.277 121.223 0.152 0.000 2.081 267 L HA -0.202 4.146 4.340 0.014 0.000 0.212 267 L C 1.393 178.437 176.870 0.290 0.000 1.080 267 L CA 1.663 56.638 54.840 0.224 0.000 0.754 267 L CB -0.224 41.994 42.059 0.265 0.000 0.893 267 L HN 0.112 nan 8.230 nan 0.000 0.433 268 D N -0.845 119.663 120.400 0.181 0.000 2.144 268 D HA -0.151 4.497 4.640 0.014 0.000 0.200 268 D C 2.273 178.677 176.300 0.173 0.000 0.978 268 D CA 1.533 55.634 54.000 0.169 0.000 0.833 268 D CB 0.019 40.861 40.800 0.070 0.000 0.961 268 D HN 0.302 nan 8.370 nan 0.000 0.470 269 V N 1.017 120.981 119.914 0.082 0.000 2.261 269 V HA -0.209 3.919 4.120 0.014 0.000 0.246 269 V C 2.754 178.856 176.094 0.013 0.000 1.047 269 V CA 1.050 63.378 62.300 0.047 0.000 1.015 269 V CB -0.602 31.133 31.823 -0.147 0.000 0.642 269 V HN 0.034 nan 8.190 nan 0.000 0.446 270 V N -0.726 119.175 119.914 -0.020 0.000 2.287 270 V HA -0.276 3.853 4.120 0.014 0.000 0.248 270 V C 2.210 178.207 176.094 -0.161 0.000 1.053 270 V CA 2.280 64.501 62.300 -0.131 0.000 1.027 270 V CB -0.801 30.898 31.823 -0.207 0.000 0.646 270 V HN 0.431 nan 8.190 nan 0.000 0.447 271 F N 0.708 120.649 119.950 -0.016 0.000 2.134 271 F HA -0.182 4.353 4.527 0.014 0.000 0.299 271 F C 2.615 178.416 175.800 0.002 0.000 1.097 271 F CA 2.051 60.051 58.000 0.001 0.000 1.264 271 F CB -0.862 38.148 39.000 0.018 0.000 1.001 271 F HN 0.093 nan 8.300 nan 0.000 0.479 272 T N 0.559 115.220 114.554 0.178 0.000 2.720 272 T HA -0.198 4.160 4.350 0.014 0.000 0.268 272 T C 2.083 176.774 174.700 -0.015 0.000 1.037 272 T CA 1.598 63.752 62.100 0.090 0.000 1.144 272 T CB -0.488 68.444 68.868 0.107 0.000 0.864 272 T HN 0.177 nan 8.240 nan 0.000 0.444 273 I N 0.678 121.208 120.570 -0.067 0.000 2.226 273 I HA -0.175 4.003 4.170 0.014 0.000 0.245 273 I C 2.627 178.674 176.117 -0.117 0.000 1.100 273 I CA 0.794 62.022 61.300 -0.121 0.000 1.374 273 I CB -0.423 37.483 38.000 -0.156 0.000 1.057 273 I HN 0.328 nan 8.210 nan 0.000 0.413 274 C N 0.547 119.789 119.300 -0.097 0.000 2.429 274 C HA -0.161 4.307 4.460 0.014 0.000 0.277 274 C C 2.440 177.464 174.990 0.057 0.000 1.262 274 C CA 0.678 59.670 59.018 -0.043 0.000 1.733 274 C CB -1.015 26.686 27.740 -0.064 0.000 2.010 274 C HN 0.519 nan 8.230 nan 0.000 0.483 275 D N 0.898 121.336 120.400 0.064 0.000 2.117 275 D HA -0.088 4.560 4.640 0.014 0.000 0.197 275 D C 2.070 178.402 176.300 0.053 0.000 0.987 275 D CA 1.101 55.151 54.000 0.084 0.000 0.829 275 D CB -0.443 40.410 40.800 0.087 0.000 0.961 275 D HN 0.439 nan 8.370 nan 0.000 0.460 276 L N 0.201 121.427 121.223 0.005 0.000 2.056 276 L HA -0.093 4.255 4.340 0.014 0.000 0.207 276 L C 2.481 179.343 176.870 -0.012 0.000 1.078 276 L CA 0.561 55.392 54.840 -0.015 0.000 0.749 276 L CB -0.250 41.778 42.059 -0.053 0.000 0.901 276 L HN 0.029 nan 8.230 nan 0.000 0.433 277 L N -0.592 120.590 121.223 -0.068 0.000 2.275 277 L HA -0.184 4.164 4.340 0.014 0.000 0.215 277 L C 1.861 178.854 176.870 0.206 0.000 1.119 277 L CA 0.671 55.421 54.840 -0.150 0.000 0.790 277 L CB -0.466 41.161 42.059 -0.719 0.000 0.919 277 L HN 0.301 nan 8.230 nan 0.000 0.443 278 D N -0.423 120.141 120.400 0.274 0.000 2.213 278 D HA -0.152 4.497 4.640 0.014 0.000 0.205 278 D C 1.981 178.363 176.300 0.136 0.000 0.961 278 D CA 0.757 54.919 54.000 0.270 0.000 0.853 278 D CB 0.276 41.181 40.800 0.176 0.000 0.967 278 D HN 0.349 nan 8.370 nan 0.000 0.496 279 E N 0.026 120.281 120.200 0.090 0.000 2.016 279 E HA -0.056 4.302 4.350 0.014 0.000 0.190 279 E C 0.538 177.167 176.600 0.048 0.000 0.985 279 E CA 0.503 56.934 56.400 0.052 0.000 0.802 279 E CB 0.248 29.966 29.700 0.032 0.000 0.762 279 E HN 0.160 nan 8.360 nan 0.000 0.448 280 I N 0.482 121.079 120.570 0.045 0.000 2.577 280 I HA -0.017 4.161 4.170 0.014 0.000 0.300 280 I C 0.512 176.670 176.117 0.068 0.000 0.990 280 I CA -0.657 60.663 61.300 0.035 0.000 1.283 280 I CB 1.813 39.820 38.000 0.011 0.000 1.411 280 I HN -0.079 nan 8.210 nan 0.000 0.515 281 V N 3.009 122.960 119.914 0.062 0.000 5.175 281 V HA -0.197 3.931 4.120 0.014 0.000 0.279 281 V C -2.233 173.970 176.094 0.181 0.000 0.571 281 V CA -0.101 62.260 62.300 0.102 0.000 0.694 281 V CB -2.468 29.411 31.823 0.093 0.000 0.525 281 V HN 0.665 nan 8.190 nan 0.000 1.093 282 P HA 0.347 nan 4.420 nan 0.000 0.267 282 P C -0.100 177.205 177.300 0.008 0.000 1.201 282 P CA 0.429 63.575 63.100 0.078 0.000 0.775 282 P CB 0.537 32.259 31.700 0.036 0.000 0.854 283 K N 1.372 121.711 120.400 -0.102 0.000 2.498 283 K HA 0.582 4.910 4.320 0.014 0.000 0.254 283 K C 0.889 177.392 176.600 -0.161 0.000 0.933 283 K CA -0.668 55.507 56.287 -0.186 0.000 0.806 283 K CB 1.408 33.641 32.500 -0.445 0.000 1.301 283 K HN 0.300 nan 8.250 nan 0.000 0.432 284 A N 2.033 124.785 122.820 -0.114 0.000 1.870 284 A HA -0.129 4.199 4.320 0.014 0.000 0.219 284 A C 0.676 178.197 177.584 -0.105 0.000 1.224 284 A CA 1.940 53.925 52.037 -0.086 0.000 0.650 284 A CB -1.069 17.891 19.000 -0.068 0.000 0.836 284 A HN 0.764 nan 8.150 nan 0.000 0.454 285 T N -0.000 114.471 114.554 -0.138 0.000 2.802 285 T HA 0.392 4.751 4.350 0.014 0.000 0.305 285 T C 0.391 174.965 174.700 -0.209 0.000 1.053 285 T CA 0.333 62.348 62.100 -0.142 0.000 1.058 285 T CB 0.972 69.753 68.868 -0.144 0.000 0.988 285 T HN 0.485 nan 8.240 nan 0.000 0.539 286 S N -0.463 115.147 115.700 -0.149 0.000 2.617 286 S HA 0.277 4.755 4.470 0.014 0.000 0.283 286 S C 0.469 174.973 174.600 -0.160 0.000 1.189 286 S CA -0.712 57.406 58.200 -0.137 0.000 1.036 286 S CB 0.236 63.425 63.200 -0.019 0.000 1.014 286 S HN 0.595 nan 8.310 nan 0.000 0.522 287 Y N 2.358 122.633 120.300 -0.041 0.000 2.616 287 Y HA 0.074 4.633 4.550 0.014 0.000 0.296 287 Y C 2.292 178.122 175.900 -0.117 0.000 1.154 287 Y CA 0.654 58.710 58.100 -0.073 0.000 1.325 287 Y CB -0.164 38.250 38.460 -0.077 0.000 1.007 287 Y HN 0.635 nan 8.280 nan 0.000 0.542 288 R N -0.077 120.429 120.500 0.010 0.000 2.115 288 R HA -0.094 4.254 4.340 0.014 0.000 0.226 288 R C 1.805 178.062 176.300 -0.073 0.000 1.100 288 R CA 1.020 57.056 56.100 -0.106 0.000 0.980 288 R CB -0.283 30.013 30.300 -0.007 0.000 0.875 288 R HN 0.300 nan 8.270 nan 0.000 0.445 289 E N 1.432 121.615 120.200 -0.029 0.000 2.208 289 E HA -0.289 4.069 4.350 0.014 0.000 0.202 289 E C 1.775 178.350 176.600 -0.042 0.000 1.014 289 E CA 1.473 57.857 56.400 -0.026 0.000 0.819 289 E CB -0.098 29.578 29.700 -0.040 0.000 0.735 289 E HN 0.523 nan 8.360 nan 0.000 0.469 290 Q N -0.081 119.688 119.800 -0.052 0.000 2.378 290 Q HA 0.054 4.402 4.340 0.014 0.000 0.205 290 Q C 0.679 176.610 176.000 -0.115 0.000 0.954 290 Q CA 0.006 55.772 55.803 -0.061 0.000 0.901 290 Q CB 0.153 28.876 28.738 -0.024 0.000 0.981 290 Q HN 0.270 nan 8.270 nan 0.000 0.483 291 I N 1.560 122.031 120.570 -0.165 0.000 2.648 291 I HA -0.020 4.158 4.170 0.014 0.000 0.284 291 I C 0.572 176.559 176.117 -0.215 0.000 1.153 291 I CA 0.287 61.435 61.300 -0.253 0.000 1.426 291 I CB 0.621 38.409 38.000 -0.353 0.000 1.381 291 I HN 0.046 nan 8.210 nan 0.000 0.571 292 T N 2.885 117.259 114.554 -0.299 0.000 2.841 292 T HA 0.546 4.904 4.350 0.014 0.000 0.296 292 T C -1.128 173.325 174.700 -0.411 0.000 1.166 292 T CA -0.777 61.190 62.100 -0.222 0.000 1.007 292 T CB 1.434 70.229 68.868 -0.122 0.000 1.253 292 T HN 0.275 nan 8.240 nan 0.000 0.511 293 Y N 0.537 120.800 120.300 -0.062 0.000 2.364 293 Y HA 0.606 5.164 4.550 0.014 0.000 0.340 293 Y C 0.764 176.625 175.900 -0.065 0.000 0.975 293 Y CA -0.564 57.497 58.100 -0.065 0.000 1.089 293 Y CB 1.995 40.441 38.460 -0.024 0.000 1.192 293 Y HN 0.792 nan 8.280 nan 0.000 0.454 294 V N -0.130 119.808 119.914 0.039 0.000 5.548 294 V HA 0.985 5.113 4.120 0.014 0.000 0.276 294 V C 0.119 176.265 176.094 0.086 0.000 1.512 294 V CA -0.641 61.675 62.300 0.026 0.000 0.718 294 V CB 0.513 32.304 31.823 -0.053 0.000 1.393 294 V HN 0.706 nan 8.190 nan 0.000 0.415 295 A N 0.601 123.481 122.820 0.101 0.000 2.284 295 A HA 0.810 5.138 4.320 0.014 0.000 0.317 295 A C -0.848 176.854 177.584 0.197 0.000 1.120 295 A CA -0.005 52.102 52.037 0.116 0.000 0.900 295 A CB 0.802 19.848 19.000 0.077 0.000 1.319 295 A HN 1.187 nan 8.150 nan 0.000 0.494 296 D N -0.891 119.591 120.400 0.136 0.000 2.645 296 D HA 0.455 5.103 4.640 0.014 0.000 0.228 296 D C -0.895 175.370 176.300 -0.058 0.000 1.148 296 D CA -0.745 53.332 54.000 0.128 0.000 0.860 296 D CB 1.012 41.927 40.800 0.191 0.000 1.548 296 D HN 0.517 nan 8.370 nan 0.000 0.460 297 R N 0.875 121.277 120.500 -0.164 0.000 2.570 297 R HA 0.406 4.754 4.340 0.014 0.000 0.277 297 R C -2.200 173.840 176.300 -0.433 0.000 1.039 297 R CA -0.895 55.057 56.100 -0.246 0.000 1.065 297 R CB -0.936 29.232 30.300 -0.220 0.000 0.964 297 R HN 0.157 nan 8.270 nan 0.000 0.428 298 P HA -0.005 nan 4.420 nan 0.000 0.270 298 P C 0.177 177.349 177.300 -0.214 0.000 1.221 298 P CA 0.437 63.411 63.100 -0.209 0.000 0.788 298 P CB 0.353 31.991 31.700 -0.103 0.000 0.904 299 G N 1.560 110.307 108.800 -0.088 0.000 2.020 299 G HA2 -0.193 3.775 3.960 0.014 0.000 0.237 299 G HA3 -0.193 3.775 3.960 0.014 0.000 0.237 299 G C 0.072 175.051 174.900 0.133 0.000 0.652 299 G CA 0.294 45.420 45.100 0.043 0.000 1.014 299 G HN 0.694 nan 8.290 nan 0.000 0.383 300 H N -0.774 118.294 119.070 -0.004 0.000 2.502 300 H HA 0.597 5.161 4.556 0.013 0.000 0.338 300 H C -0.170 175.159 175.328 0.001 0.000 1.155 300 H CA -2.267 53.776 56.048 -0.007 0.000 1.237 300 H CB 0.795 30.535 29.762 -0.038 0.000 1.534 300 H HN 0.091 nan 8.280 nan 0.000 0.523 301 D N 1.477 121.914 120.400 0.061 0.000 2.458 301 D HA 0.029 4.677 4.640 0.014 0.000 0.243 301 D C 1.100 177.261 176.300 -0.231 0.000 1.146 301 D CA -0.069 53.935 54.000 0.006 0.000 0.877 301 D CB 1.190 42.106 40.800 0.194 0.000 1.176 301 D HN 0.514 nan 8.370 nan 0.000 0.461 302 R N 1.809 122.227 120.500 -0.136 0.000 2.161 302 R HA 0.039 4.387 4.340 0.014 0.000 0.213 302 R C 0.849 177.105 176.300 -0.072 0.000 1.055 302 R CA 0.404 56.417 56.100 -0.145 0.000 0.996 302 R CB 0.448 30.724 30.300 -0.038 0.000 0.901 302 R HN 0.356 nan 8.270 nan 0.000 0.456 303 R N 0.184 120.646 120.500 -0.064 0.000 2.515 303 R HA 0.212 4.560 4.340 0.014 0.000 0.278 303 R C -1.965 174.360 176.300 0.042 0.000 1.107 303 R CA -0.448 55.606 56.100 -0.077 0.000 0.945 303 R CB 1.209 31.468 30.300 -0.070 0.000 1.219 303 R HN -0.190 nan 8.270 nan 0.000 0.434 304 Y N 1.523 121.739 120.300 -0.141 0.000 2.409 304 Y HA 0.802 5.360 4.550 0.013 0.000 0.343 304 Y C -0.244 175.497 175.900 -0.265 0.000 0.973 304 Y CA -1.384 56.617 58.100 -0.166 0.000 1.064 304 Y CB 2.476 40.989 38.460 0.089 0.000 1.207 304 Y HN 0.731 nan 8.280 nan 0.000 0.452 305 A N 4.073 126.717 122.820 -0.295 0.000 2.513 305 A HA 0.743 5.071 4.320 0.014 0.000 0.296 305 A C -1.549 175.948 177.584 -0.146 0.000 1.052 305 A CA -0.507 51.420 52.037 -0.182 0.000 0.714 305 A CB 0.954 19.822 19.000 -0.219 0.000 1.279 305 A HN 0.660 nan 8.150 nan 0.000 0.397 306 I N 1.666 122.245 120.570 0.016 0.000 2.441 306 I HA 0.308 4.486 4.170 0.014 0.000 0.295 306 I C -0.806 175.322 176.117 0.018 0.000 0.994 306 I CA -0.537 60.815 61.300 0.086 0.000 1.144 306 I CB 1.973 40.069 38.000 0.160 0.000 1.314 306 I HN 0.681 nan 8.210 nan 0.000 0.445 307 D N 5.740 126.149 120.400 0.016 0.000 2.396 307 D HA 0.340 4.988 4.640 0.014 0.000 0.225 307 D C 0.113 176.432 176.300 0.031 0.000 1.121 307 D CA -0.250 53.737 54.000 -0.023 0.000 0.853 307 D CB 1.624 42.410 40.800 -0.024 0.000 1.043 307 D HN 0.593 nan 8.370 nan 0.000 0.500 308 A N 3.091 125.925 122.820 0.023 0.000 2.532 308 A HA 0.410 4.738 4.320 0.014 0.000 0.273 308 A C 1.683 179.382 177.584 0.192 0.000 1.342 308 A CA 0.166 52.313 52.037 0.185 0.000 0.929 308 A CB -0.030 19.227 19.000 0.428 0.000 1.051 308 A HN 0.588 nan 8.150 nan 0.000 0.521 309 G N 0.667 109.522 108.800 0.092 0.000 2.404 309 G HA2 -0.251 3.717 3.960 0.014 0.000 0.215 309 G HA3 -0.251 3.717 3.960 0.014 0.000 0.215 309 G C 1.557 176.540 174.900 0.139 0.000 1.174 309 G CA 1.110 46.269 45.100 0.098 0.000 0.780 309 G HN 0.582 nan 8.290 nan 0.000 0.537 310 K N 0.115 120.602 120.400 0.144 0.000 2.032 310 K HA -0.032 4.296 4.320 0.014 0.000 0.209 310 K C 2.351 179.093 176.600 0.236 0.000 1.048 310 K CA 1.376 57.767 56.287 0.173 0.000 0.927 310 K CB -0.306 32.293 32.500 0.166 0.000 0.712 310 K HN 0.338 nan 8.250 nan 0.000 0.441 311 I N 0.516 121.251 120.570 0.276 0.000 2.493 311 I HA -0.236 3.942 4.170 0.014 0.000 0.254 311 I C 2.235 178.479 176.117 0.211 0.000 1.160 311 I CA 1.080 62.511 61.300 0.217 0.000 1.445 311 I CB -0.100 38.007 38.000 0.178 0.000 1.086 311 I HN 0.301 nan 8.210 nan 0.000 0.433 312 S N 0.811 116.659 115.700 0.246 0.000 2.345 312 S HA -0.180 4.298 4.470 0.014 0.000 0.220 312 S C 2.182 176.859 174.600 0.127 0.000 1.031 312 S CA 1.133 59.451 58.200 0.196 0.000 0.996 312 S CB -0.188 63.128 63.200 0.195 0.000 0.882 312 S HN 0.420 nan 8.310 nan 0.000 0.445 313 R N 0.452 121.024 120.500 0.120 0.000 2.083 313 R HA -0.056 4.292 4.340 0.014 0.000 0.237 313 R C 2.450 178.803 176.300 0.089 0.000 1.137 313 R CA 2.001 58.156 56.100 0.092 0.000 0.951 313 R CB -0.263 30.089 30.300 0.087 0.000 0.851 313 R HN 0.566 nan 8.270 nan 0.000 0.434 314 E N -0.345 119.922 120.200 0.112 0.000 2.190 314 E HA -0.011 4.347 4.350 0.014 0.000 0.191 314 E C 1.478 178.116 176.600 0.062 0.000 0.978 314 E CA 0.671 57.135 56.400 0.106 0.000 0.839 314 E CB 0.369 30.176 29.700 0.178 0.000 0.787 314 E HN 0.258 nan 8.360 nan 0.000 0.473 315 L N -1.194 120.051 121.223 0.037 0.000 2.817 315 L HA 0.324 4.672 4.340 0.014 0.000 0.248 315 L C 0.900 177.804 176.870 0.056 0.000 1.133 315 L CA 0.079 54.918 54.840 -0.002 0.000 0.935 315 L CB 0.895 42.878 42.059 -0.127 0.000 1.266 315 L HN 0.173 nan 8.230 nan 0.000 0.535 316 G N 0.549 109.400 108.800 0.084 0.000 2.246 316 G HA2 -0.309 3.659 3.960 0.014 0.000 0.273 316 G HA3 -0.309 3.659 3.960 0.014 0.000 0.273 316 G C -0.486 174.474 174.900 0.101 0.000 1.055 316 G CA 0.111 45.256 45.100 0.076 0.000 0.851 316 G HN 0.409 nan 8.290 nan 0.000 0.500 317 W N 0.621 121.913 121.300 -0.014 0.000 2.520 317 W HA 0.756 5.425 4.660 0.015 0.000 0.323 317 W C -0.038 176.477 176.519 -0.007 0.000 1.062 317 W CA -0.969 56.365 57.345 -0.018 0.000 1.215 317 W CB 1.082 30.522 29.460 -0.033 0.000 1.340 317 W HN 0.083 nan 8.180 nan 0.000 0.516 318 K N 5.714 125.298 120.400 -1.359 0.000 2.527 318 K HA 0.345 4.673 4.320 0.014 0.000 0.260 318 K C -2.659 172.887 176.600 -1.756 0.000 0.937 318 K CA -1.874 53.557 56.287 -1.426 0.000 0.826 318 K CB 2.375 34.487 32.500 -0.647 0.000 1.359 318 K HN 0.138 nan 8.250 nan 0.000 0.434 319 P HA 0.099 nan 4.420 nan 0.000 0.271 319 P C 0.226 177.290 177.300 -0.392 0.000 1.216 319 P CA -0.112 62.596 63.100 -0.653 0.000 0.771 319 P CB 0.579 32.103 31.700 -0.294 0.000 0.864 320 L N 0.321 121.422 121.223 -0.204 0.000 2.209 320 L HA 0.043 4.391 4.340 0.014 0.000 0.207 320 L C 1.220 178.031 176.870 -0.099 0.000 1.094 320 L CA 0.917 55.673 54.840 -0.140 0.000 0.790 320 L CB -0.272 41.742 42.059 -0.076 0.000 0.932 320 L HN 0.377 nan 8.230 nan 0.000 0.447 321 E N 0.665 120.825 120.200 -0.066 0.000 2.280 321 E HA 0.288 4.646 4.350 0.014 0.000 0.264 321 E C -0.038 176.567 176.600 0.007 0.000 1.064 321 E CA -0.073 56.285 56.400 -0.069 0.000 0.900 321 E CB 1.421 31.025 29.700 -0.160 0.000 1.123 321 E HN 0.037 nan 8.360 nan 0.000 0.418 322 T N -2.483 112.089 114.554 0.030 0.000 2.942 322 T HA 0.293 4.651 4.350 0.014 0.000 0.289 322 T C 0.798 175.617 174.700 0.197 0.000 1.044 322 T CA -0.756 61.413 62.100 0.115 0.000 1.023 322 T CB 0.630 69.544 68.868 0.076 0.000 1.123 322 T HN 0.322 nan 8.240 nan 0.000 0.512 323 F N 1.361 121.386 119.950 0.125 0.000 2.161 323 F HA -0.017 4.518 4.527 0.013 0.000 0.300 323 F C 1.992 177.826 175.800 0.056 0.000 1.089 323 F CA 1.688 59.762 58.000 0.123 0.000 1.282 323 F CB -0.485 38.558 39.000 0.072 0.000 1.010 323 F HN 0.684 nan 8.300 nan 0.000 0.485 324 E N 0.062 120.253 120.200 -0.014 0.000 2.028 324 E HA -0.165 4.193 4.350 0.014 0.000 0.191 324 E C 2.563 179.078 176.600 -0.141 0.000 0.988 324 E CA 1.830 58.158 56.400 -0.119 0.000 0.799 324 E CB -0.757 28.938 29.700 -0.008 0.000 0.755 324 E HN 0.454 nan 8.360 nan 0.000 0.447 325 S N -0.280 115.366 115.700 -0.090 0.000 2.383 325 S HA -0.069 4.410 4.470 0.014 0.000 0.227 325 S C 2.231 176.720 174.600 -0.184 0.000 1.026 325 S CA 1.071 59.202 58.200 -0.116 0.000 0.981 325 S CB -0.795 62.343 63.200 -0.103 0.000 0.818 325 S HN 0.294 nan 8.310 nan 0.000 0.472 326 G N 1.819 110.506 108.800 -0.190 0.000 2.408 326 G HA2 0.002 3.970 3.960 0.014 0.000 0.217 326 G HA3 0.002 3.970 3.960 0.014 0.000 0.217 326 G C 1.395 176.308 174.900 0.020 0.000 1.150 326 G CA 0.722 45.658 45.100 -0.274 0.000 0.776 326 G HN 0.461 nan 8.290 nan 0.000 0.542 327 I N 0.725 121.233 120.570 -0.104 0.000 2.394 327 I HA -0.058 4.120 4.170 0.014 0.000 0.251 327 I C 2.639 178.712 176.117 -0.073 0.000 1.136 327 I CA 0.884 62.082 61.300 -0.170 0.000 1.425 327 I CB -0.639 36.986 38.000 -0.625 0.000 1.079 327 I HN 0.226 nan 8.210 nan 0.000 0.425 328 R N 1.408 121.848 120.500 -0.101 0.000 2.073 328 R HA -0.176 4.172 4.340 0.014 0.000 0.234 328 R C 2.240 178.538 176.300 -0.003 0.000 1.134 328 R CA 1.452 57.519 56.100 -0.055 0.000 0.952 328 R CB -0.012 30.247 30.300 -0.067 0.000 0.850 328 R HN 0.238 nan 8.270 nan 0.000 0.433 329 K N -0.623 119.764 120.400 -0.021 0.000 2.097 329 K HA -0.088 4.240 4.320 0.014 0.000 0.206 329 K C 1.990 178.684 176.600 0.157 0.000 1.049 329 K CA 1.934 58.242 56.287 0.035 0.000 0.933 329 K CB -0.032 32.438 32.500 -0.050 0.000 0.717 329 K HN 0.274 nan 8.250 nan 0.000 0.442 330 T N 0.962 115.645 114.554 0.214 0.000 2.737 330 T HA -0.102 4.257 4.350 0.014 0.000 0.265 330 T C 2.051 176.958 174.700 0.346 0.000 1.038 330 T CA 1.103 63.398 62.100 0.323 0.000 1.144 330 T CB -0.222 68.901 68.868 0.426 0.000 0.866 330 T HN -0.064 nan 8.240 nan 0.000 0.434 331 V N 1.851 121.891 119.914 0.211 0.000 2.287 331 V HA -0.209 3.919 4.120 0.014 0.000 0.248 331 V C 2.522 178.706 176.094 0.150 0.000 1.053 331 V CA 1.789 64.186 62.300 0.162 0.000 1.027 331 V CB -0.651 31.192 31.823 0.034 0.000 0.646 331 V HN 0.576 nan 8.190 nan 0.000 0.447 332 E N -1.392 118.871 120.200 0.105 0.000 2.118 332 E HA -0.297 4.061 4.350 0.014 0.000 0.195 332 E C 1.929 178.562 176.600 0.055 0.000 0.992 332 E CA 1.700 58.136 56.400 0.060 0.000 0.804 332 E CB -0.252 29.474 29.700 0.044 0.000 0.741 332 E HN 0.782 nan 8.360 nan 0.000 0.458 333 W N 0.587 121.828 121.300 -0.099 0.000 2.355 333 W HA -0.212 4.456 4.660 0.013 0.000 0.309 333 W C 1.718 178.031 176.519 -0.345 0.000 1.206 333 W CA 1.493 58.682 57.345 -0.259 0.000 1.284 333 W CB -0.380 28.850 29.460 -0.383 0.000 1.145 333 W HN 0.042 nan 8.180 nan 0.000 0.502 334 Y N 0.117 120.535 120.300 0.195 0.000 2.181 334 Y HA -0.262 4.296 4.550 0.013 0.000 0.288 334 Y C 2.433 178.263 175.900 -0.116 0.000 1.146 334 Y CA 1.812 59.941 58.100 0.049 0.000 1.164 334 Y CB -0.936 37.602 38.460 0.129 0.000 0.982 334 Y HN -0.125 nan 8.280 nan 0.000 0.515 335 L N -1.034 120.206 121.223 0.029 0.000 2.191 335 L HA -0.218 4.131 4.340 0.014 0.000 0.212 335 L C 2.256 179.050 176.870 -0.128 0.000 1.103 335 L CA 1.103 55.922 54.840 -0.034 0.000 0.769 335 L CB -0.484 41.562 42.059 -0.022 0.000 0.908 335 L HN 0.212 nan 8.230 nan 0.000 0.438 336 A N -1.601 121.073 122.820 -0.244 0.000 2.308 336 A HA 0.100 4.428 4.320 0.014 0.000 0.217 336 A C 0.875 178.174 177.584 -0.476 0.000 1.216 336 A CA 0.084 51.930 52.037 -0.317 0.000 0.864 336 A CB -0.041 18.769 19.000 -0.315 0.000 0.902 336 A HN 0.359 nan 8.150 nan 0.000 0.499 337 N N -0.292 118.055 118.700 -0.588 0.000 2.610 337 N HA 0.054 4.802 4.740 0.014 0.000 0.307 337 N C 0.174 175.515 175.510 -0.281 0.000 1.813 337 N CA 0.170 52.830 53.050 -0.650 0.000 0.901 337 N CB 0.822 38.381 38.487 -1.548 0.000 1.354 337 N HN 0.177 nan 8.380 nan 0.000 0.491 338 T N 0.186 114.650 114.554 -0.151 0.000 2.720 338 T HA -0.225 4.133 4.350 0.014 0.000 0.268 338 T C 1.838 176.530 174.700 -0.012 0.000 1.037 338 T CA 1.312 63.385 62.100 -0.044 0.000 1.144 338 T CB 0.168 69.010 68.868 -0.044 0.000 0.864 338 T HN 0.399 nan 8.240 nan 0.000 0.444 339 Q N -0.636 119.148 119.800 -0.026 0.000 2.030 339 Q HA -0.197 4.151 4.340 0.014 0.000 0.204 339 Q C 2.179 178.207 176.000 0.047 0.000 0.986 339 Q CA 1.852 57.657 55.803 0.004 0.000 0.843 339 Q CB -0.325 28.415 28.738 0.004 0.000 0.904 339 Q HN 0.719 nan 8.270 nan 0.000 0.420 340 W N 0.379 121.612 121.300 -0.111 0.000 2.335 340 W HA -0.230 4.438 4.660 0.014 0.000 0.311 340 W C 1.934 178.414 176.519 -0.065 0.000 1.213 340 W CA 1.791 59.102 57.345 -0.057 0.000 1.274 340 W CB -0.381 29.053 29.460 -0.044 0.000 1.148 340 W HN -0.012 nan 8.180 nan 0.000 0.498 341 V N 1.612 121.663 119.914 0.228 0.000 2.287 341 V HA -0.381 3.747 4.120 0.014 0.000 0.248 341 V C 2.171 178.184 176.094 -0.134 0.000 1.053 341 V CA 2.345 64.696 62.300 0.085 0.000 1.027 341 V CB -1.062 30.889 31.823 0.213 0.000 0.646 341 V HN 0.254 nan 8.190 nan 0.000 0.447 342 N N 0.580 119.234 118.700 -0.078 0.000 2.244 342 N HA -0.111 4.637 4.740 0.014 0.000 0.183 342 N C 1.618 177.053 175.510 -0.124 0.000 1.016 342 N CA 1.081 54.080 53.050 -0.085 0.000 0.866 342 N CB -0.533 37.928 38.487 -0.043 0.000 0.980 342 N HN 0.477 nan 8.380 nan 0.000 0.430 343 N N 0.483 119.082 118.700 -0.169 0.000 2.309 343 N HA -0.046 4.703 4.740 0.014 0.000 0.182 343 N C 1.753 177.145 175.510 -0.196 0.000 1.018 343 N CA 0.384 53.346 53.050 -0.146 0.000 0.876 343 N CB -0.087 38.318 38.487 -0.136 0.000 0.972 343 N HN 0.065 nan 8.380 nan 0.000 0.434 344 V N 1.442 121.042 119.914 -0.524 0.000 2.346 344 V HA -0.111 4.017 4.120 0.014 0.000 0.244 344 V C 2.145 178.024 176.094 -0.358 0.000 1.037 344 V CA 1.272 63.082 62.300 -0.817 0.000 1.029 344 V CB -0.266 30.754 31.823 -1.338 0.000 0.663 344 V HN 0.228 nan 8.190 nan 0.000 0.454 345 K N 0.929 121.174 120.400 -0.258 0.000 2.103 345 K HA -0.161 4.167 4.320 0.014 0.000 0.207 345 K C 2.325 178.899 176.600 -0.043 0.000 1.048 345 K CA 1.823 58.038 56.287 -0.119 0.000 0.930 345 K CB -0.300 32.145 32.500 -0.092 0.000 0.716 345 K HN 0.625 nan 8.250 nan 0.000 0.444 346 S N -1.108 114.573 115.700 -0.031 0.000 2.470 346 S HA 0.063 4.541 4.470 0.014 0.000 0.225 346 S C 1.565 176.191 174.600 0.043 0.000 1.006 346 S CA 0.796 58.998 58.200 0.004 0.000 0.934 346 S CB 0.417 63.614 63.200 -0.005 0.000 0.778 346 S HN 0.455 nan 8.310 nan 0.000 0.517 347 G N 0.747 109.617 108.800 0.116 0.000 2.232 347 G HA2 -0.219 3.749 3.960 0.014 0.000 0.226 347 G HA3 -0.219 3.749 3.960 0.014 0.000 0.226 347 G C 1.142 176.061 174.900 0.032 0.000 0.996 347 G CA 0.270 45.451 45.100 0.134 0.000 0.626 347 G HN 1.259 nan 8.290 nan 0.000 0.509 348 A N 0.482 123.334 122.820 0.054 0.000 2.032 348 A HA 0.054 4.382 4.320 0.014 0.000 0.221 348 A C 2.015 179.604 177.584 0.007 0.000 1.165 348 A CA 2.365 54.411 52.037 0.016 0.000 0.645 348 A CB -0.892 18.120 19.000 0.020 0.000 0.807 348 A HN 1.759 nan 8.150 nan 0.000 0.453 349 Y N -0.723 119.509 120.300 -0.112 0.000 2.403 349 Y HA -0.086 4.472 4.550 0.014 0.000 0.291 349 Y C 1.631 177.484 175.900 -0.078 0.000 1.143 349 Y CA 1.164 59.189 58.100 -0.125 0.000 1.257 349 Y CB -0.442 37.874 38.460 -0.240 0.000 0.984 349 Y HN 0.375 nan 8.280 nan 0.000 0.550 350 Q N 0.695 120.038 119.800 -0.762 0.000 2.265 350 Q HA 0.125 4.473 4.340 0.014 0.000 0.217 350 Q C 0.415 176.287 176.000 -0.212 0.000 0.916 350 Q CA 0.270 55.706 55.803 -0.611 0.000 0.948 350 Q CB 0.106 28.464 28.738 -0.633 0.000 1.020 350 Q HN 0.452 nan 8.270 nan 0.000 0.462 351 S N -0.328 115.338 115.700 -0.056 0.000 2.663 351 S HA 0.131 4.610 4.470 0.014 0.000 0.243 351 S C -0.978 173.873 174.600 0.418 0.000 1.009 351 S CA -0.522 57.788 58.200 0.184 0.000 0.988 351 S CB 0.206 63.464 63.200 0.096 0.000 0.896 351 S HN 0.448 nan 8.310 nan 0.000 0.502 352 W N 0.000 121.253 121.300 -0.078 0.000 2.388 352 W HA 0.000 4.666 4.660 0.010 0.000 0.303 352 W CA 0.000 57.307 57.345 -0.063 0.000 1.226 352 W CB 0.000 29.426 29.460 -0.057 0.000 1.126 352 W HN 0.000 nan 8.180 nan 0.000 0.535