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 1xqw_1_A DATA FIRST_RESID 4 DATA SEQUENCE EcIENYAKVN GIYIYYKLcK APEEKAKLMT MHGGPGMSHD YLLSLRDMTK DATA SEQUENCE EGITVLFYDQ FGCGRSEEPD QSKFTIDYGV EEAEALRSKL FGNEKVFLMG DATA SEQUENCE SAYGGALALA YAVKYQDHLK GLIVSGGLSS VPLTVKEMNR LIDELPAKYR DATA SEQUENCE DAIKKYGSSG SYENPEYQEA VNYFYHQHLL RSEDWPPEVL KSLEYAERRN DATA SEQUENCE VYRIMNGPNE FTITGTIKDW DITDKISAIK IPTLITVGEY DEVTPNVARV DATA SEQUENCE IHEKIAGSEL HVFRDCSHLT MWEDREGYNK LLSDFILKHL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.640 176.600 0.066 0.000 1.382 4 E CA 0.000 56.433 56.400 0.056 0.000 0.976 4 E CB 0.000 29.727 29.700 0.046 0.000 0.812 5 c N 3.421 122.071 118.600 0.084 0.000 2.649 5 c HA 0.403 5.550 4.570 0.961 0.000 0.377 5 c C 0.837 174.971 174.090 0.072 0.000 1.321 5 c CA -0.581 55.809 56.329 0.100 0.000 2.368 5 c CB -0.273 42.325 42.510 0.146 0.000 2.597 5 c HN 0.657 nan 8.230 nan 0.000 0.678 6 I N 1.674 122.285 120.570 0.068 0.000 2.312 6 I HA 0.308 5.055 4.170 0.961 0.000 0.290 6 I C -0.190 175.898 176.117 -0.049 0.000 1.008 6 I CA 0.138 61.454 61.300 0.027 0.000 1.226 6 I CB 0.268 38.297 38.000 0.049 0.000 1.371 6 I HN 0.733 nan 8.210 nan 0.000 0.468 7 E N 6.929 127.070 120.200 -0.099 0.000 2.204 7 E HA 0.411 5.338 4.350 0.961 0.000 0.276 7 E C -1.070 175.325 176.600 -0.343 0.000 0.974 7 E CA -0.691 55.558 56.400 -0.251 0.000 0.815 7 E CB 1.987 31.662 29.700 -0.041 0.000 1.119 7 E HN 0.652 nan 8.360 nan 0.000 0.393 8 N N 1.533 119.815 118.700 -0.698 0.000 2.732 8 N HA 0.290 5.606 4.740 0.961 0.000 0.259 8 N C -1.903 173.385 175.510 -0.370 0.000 1.402 8 N CA -0.585 52.146 53.050 -0.532 0.000 0.829 8 N CB 1.590 39.671 38.487 -0.678 0.000 1.495 8 N HN 0.471 nan 8.380 nan 0.000 0.511 9 Y N 1.351 121.556 120.300 -0.158 0.000 2.563 9 Y HA 0.604 5.731 4.550 0.961 0.000 0.351 9 Y C -1.299 174.718 175.900 0.196 0.000 1.087 9 Y CA -0.359 57.785 58.100 0.073 0.000 1.272 9 Y CB 0.341 38.896 38.460 0.157 0.000 1.095 9 Y HN 0.630 nan 8.280 nan 0.000 0.620 10 A N 4.318 127.153 122.820 0.025 0.000 2.322 10 A HA 0.612 5.509 4.320 0.961 0.000 0.327 10 A C -1.149 176.229 177.584 -0.344 0.000 1.134 10 A CA -1.113 50.898 52.037 -0.043 0.000 0.831 10 A CB 1.270 20.302 19.000 0.053 0.000 1.288 10 A HN 0.574 nan 8.150 nan 0.000 0.472 11 K N 0.495 120.533 120.400 -0.603 0.000 2.234 11 K HA 0.466 5.363 4.320 0.961 0.000 0.282 11 K C 0.330 176.716 176.600 -0.357 0.000 1.039 11 K CA -0.337 55.509 56.287 -0.735 0.000 0.928 11 K CB 0.681 32.634 32.500 -0.912 0.000 1.039 11 K HN 0.624 nan 8.250 nan 0.000 0.470 12 V N 1.260 121.015 119.914 -0.266 0.000 6.997 12 V HA 0.161 4.858 4.120 0.961 0.000 0.226 12 V C 0.505 176.506 176.094 -0.156 0.000 1.640 12 V CA 0.060 62.239 62.300 -0.202 0.000 0.738 12 V CB -0.590 31.122 31.823 -0.184 0.000 1.794 12 V HN 0.921 nan 8.190 nan 0.000 0.334 13 N N 0.660 119.282 118.700 -0.129 0.000 3.105 13 N HA 0.364 5.680 4.740 0.961 0.000 0.309 13 N C 0.900 176.406 175.510 -0.006 0.000 1.291 13 N CA 0.601 53.597 53.050 -0.091 0.000 1.153 13 N CB 0.078 38.476 38.487 -0.148 0.000 1.447 13 N HN 1.440 nan 8.380 nan 0.000 0.555 14 G N 0.236 109.016 108.800 -0.032 0.000 2.238 14 G HA2 -0.238 4.299 3.960 0.961 0.000 0.217 14 G HA3 -0.238 4.299 3.960 0.961 0.000 0.217 14 G C 0.036 174.952 174.900 0.027 0.000 0.996 14 G CA 0.168 45.275 45.100 0.012 0.000 0.632 14 G HN 0.597 nan 8.290 nan 0.000 0.503 15 I N -2.879 117.706 120.570 0.024 0.000 2.892 15 I HA 0.781 5.528 4.170 0.961 0.000 0.306 15 I C -0.367 175.716 176.117 -0.057 0.000 1.078 15 I CA -2.027 59.321 61.300 0.081 0.000 1.032 15 I CB 1.422 39.537 38.000 0.192 0.000 1.229 15 I HN -0.107 nan 8.210 nan 0.000 0.435 16 Y N 4.289 124.543 120.300 -0.076 0.000 2.480 16 Y HA 0.408 5.534 4.550 0.961 0.000 0.341 16 Y C 0.112 175.814 175.900 -0.331 0.000 1.031 16 Y CA -0.182 57.720 58.100 -0.330 0.000 1.295 16 Y CB 0.472 38.571 38.460 -0.601 0.000 1.162 16 Y HN 0.242 nan 8.280 nan 0.000 0.523 17 I N 4.505 124.977 120.570 -0.163 0.000 2.441 17 I HA 0.115 4.862 4.170 0.961 0.000 0.295 17 I C -0.482 175.700 176.117 0.108 0.000 0.994 17 I CA -1.474 59.853 61.300 0.046 0.000 1.144 17 I CB 1.283 39.353 38.000 0.117 0.000 1.314 17 I HN 0.505 nan 8.210 nan 0.000 0.445 18 Y N 8.453 128.843 120.300 0.150 0.000 2.316 18 Y HA 0.460 5.586 4.550 0.960 0.000 0.331 18 Y C -0.971 175.056 175.900 0.211 0.000 1.083 18 Y CA -0.288 57.922 58.100 0.183 0.000 1.206 18 Y CB 0.704 39.288 38.460 0.207 0.000 1.195 18 Y HN 0.466 nan 8.280 nan 0.000 0.497 19 Y N 2.797 122.657 120.300 -0.733 0.000 2.562 19 Y HA 0.623 5.749 4.550 0.960 0.000 0.345 19 Y C -1.743 173.735 175.900 -0.703 0.000 1.045 19 Y CA -1.751 56.037 58.100 -0.519 0.000 1.028 19 Y CB 1.483 39.813 38.460 -0.217 0.000 1.297 19 Y HN 0.564 nan 8.280 nan 0.000 0.463 20 K N 3.182 123.480 120.400 -0.171 0.000 2.579 20 K HA 0.543 5.440 4.320 0.961 0.000 0.250 20 K C -2.295 174.450 176.600 0.241 0.000 0.952 20 K CA -0.803 55.458 56.287 -0.042 0.000 0.857 20 K CB 1.305 33.807 32.500 0.004 0.000 1.123 20 K HN 0.794 nan 8.250 nan 0.000 0.433 21 L N 6.125 127.479 121.223 0.219 0.000 2.262 21 L HA 0.410 5.327 4.340 0.961 0.000 0.288 21 L C -1.396 175.584 176.870 0.183 0.000 1.035 21 L CA -0.268 54.706 54.840 0.222 0.000 0.820 21 L CB 0.620 42.823 42.059 0.240 0.000 1.204 21 L HN 0.731 nan 8.230 nan 0.000 0.424 22 c N 6.107 124.819 118.600 0.187 0.000 2.176 22 c HA 0.500 5.647 4.570 0.961 0.000 0.329 22 c C 0.412 174.557 174.090 0.092 0.000 1.113 22 c CA -0.954 55.472 56.329 0.162 0.000 1.562 22 c CB -1.004 41.653 42.510 0.245 0.000 2.040 22 c HN 0.818 nan 8.230 nan 0.000 0.460 23 K N 2.295 122.740 120.400 0.076 0.000 2.245 23 K HA 0.881 5.777 4.320 0.961 0.000 0.234 23 K C 0.210 176.828 176.600 0.031 0.000 1.021 23 K CA -0.138 56.174 56.287 0.043 0.000 0.898 23 K CB 0.912 33.443 32.500 0.052 0.000 1.163 23 K HN 0.785 nan 8.250 nan 0.000 0.459 24 A N -0.324 122.503 122.820 0.012 0.000 6.923 24 A HA -0.127 4.769 4.320 0.961 0.000 0.267 24 A C -2.629 174.961 177.584 0.009 0.000 2.116 24 A CA -0.110 51.932 52.037 0.008 0.000 0.821 24 A CB -2.498 16.511 19.000 0.015 0.000 1.086 24 A HN 0.673 nan 8.150 nan 0.000 0.409 25 P HA 0.504 nan 4.420 nan 0.000 0.278 25 P C -0.631 176.665 177.300 -0.007 0.000 1.258 25 P CA 0.045 63.145 63.100 0.001 0.000 0.811 25 P CB 0.499 32.201 31.700 0.003 0.000 1.063 26 E N -0.763 119.433 120.200 -0.008 0.000 2.246 26 E HA -0.256 4.671 4.350 0.961 0.000 0.173 26 E C -0.132 176.456 176.600 -0.021 0.000 1.532 26 E CA 0.785 57.177 56.400 -0.013 0.000 0.672 26 E CB -1.310 28.382 29.700 -0.014 0.000 1.078 26 E HN 0.570 nan 8.360 nan 0.000 0.338 27 E N 1.417 121.604 120.200 -0.022 0.000 2.417 27 E HA -0.044 4.882 4.350 0.961 0.000 0.261 27 E C 0.903 177.482 176.600 -0.035 0.000 1.000 27 E CA 0.083 56.463 56.400 -0.033 0.000 0.919 27 E CB 0.569 30.247 29.700 -0.037 0.000 0.955 27 E HN 0.053 nan 8.360 nan 0.000 0.455 28 K N 2.162 122.537 120.400 -0.042 0.000 2.365 28 K HA 0.264 5.161 4.320 0.961 0.000 0.195 28 K C -0.151 176.437 176.600 -0.020 0.000 1.079 28 K CA 0.402 56.668 56.287 -0.035 0.000 0.979 28 K CB 1.189 33.661 32.500 -0.047 0.000 0.929 28 K HN 0.505 nan 8.250 nan 0.000 0.523 29 A N 0.706 123.505 122.820 -0.035 0.000 2.586 29 A HA 0.589 5.486 4.320 0.961 0.000 0.290 29 A C -1.573 175.974 177.584 -0.061 0.000 1.086 29 A CA -0.758 51.283 52.037 0.007 0.000 0.665 29 A CB 1.194 20.263 19.000 0.115 0.000 1.279 29 A HN -0.017 nan 8.150 nan 0.000 0.423 30 K N -0.135 120.220 120.400 -0.074 0.000 2.259 30 K HA 0.691 5.588 4.320 0.961 0.000 0.252 30 K C -1.589 174.954 176.600 -0.095 0.000 0.936 30 K CA -0.601 55.550 56.287 -0.227 0.000 0.810 30 K CB 2.370 34.515 32.500 -0.592 0.000 1.143 30 K HN 0.543 nan 8.250 nan 0.000 0.427 31 L N 3.239 124.385 121.223 -0.127 0.000 2.406 31 L HA 0.453 5.370 4.340 0.961 0.000 0.272 31 L C -1.255 175.556 176.870 -0.098 0.000 0.980 31 L CA -0.357 54.450 54.840 -0.055 0.000 0.831 31 L CB 1.506 43.520 42.059 -0.074 0.000 1.253 31 L HN 0.635 nan 8.230 nan 0.000 0.406 32 M N 3.578 123.150 119.600 -0.047 0.000 2.314 32 M HA 0.524 5.581 4.480 0.961 0.000 0.342 32 M C -0.096 176.187 176.300 -0.028 0.000 1.171 32 M CA -0.454 54.831 55.300 -0.025 0.000 1.098 32 M CB 1.767 34.355 32.600 -0.020 0.000 1.559 32 M HN 0.745 nan 8.290 nan 0.000 0.459 33 T N 0.616 115.171 114.554 0.002 0.000 2.863 33 T HA 0.753 5.680 4.350 0.961 0.000 0.285 33 T C -0.578 174.154 174.700 0.052 0.000 1.009 33 T CA -0.991 61.111 62.100 0.003 0.000 0.989 33 T CB 1.439 70.275 68.868 -0.054 0.000 1.004 33 T HN 0.668 nan 8.240 nan 0.000 0.455 34 M N 4.764 124.352 119.600 -0.020 0.000 2.085 34 M HA 0.321 5.378 4.480 0.961 0.000 0.309 34 M C 0.407 176.623 176.300 -0.140 0.000 0.947 34 M CA -0.896 54.321 55.300 -0.140 0.000 0.918 34 M CB 1.281 33.808 32.600 -0.122 0.000 1.504 34 M HN 0.822 nan 8.290 nan 0.000 0.420 35 H N 1.266 120.277 119.070 -0.098 0.000 2.703 35 H HA 0.517 5.649 4.556 0.959 0.000 0.377 35 H C 0.063 175.498 175.328 0.179 0.000 1.392 35 H CA -0.138 55.904 56.048 -0.010 0.000 1.458 35 H CB 0.477 30.218 29.762 -0.034 0.000 1.529 35 H HN 0.710 nan 8.280 nan 0.000 0.619 36 G N -1.699 107.416 108.800 0.525 0.000 2.773 36 G HA2 0.487 5.024 3.960 0.961 0.000 0.186 36 G HA3 0.487 5.024 3.960 0.961 0.000 0.186 36 G C 0.382 175.507 174.900 0.374 0.000 1.411 36 G CA -0.113 45.240 45.100 0.421 0.000 1.054 36 G HN 1.084 nan 8.290 nan 0.000 0.579 37 G N -0.812 108.127 108.800 0.232 0.000 1.920 37 G HA2 -0.061 4.475 3.960 0.961 0.000 0.210 37 G HA3 -0.061 4.475 3.960 0.961 0.000 0.210 37 G C -2.707 172.262 174.900 0.114 0.000 1.302 37 G CA -0.002 45.193 45.100 0.158 0.000 1.333 37 G HN 0.786 nan 8.290 nan 0.000 0.452 38 P HA 0.440 nan 4.420 nan 0.000 0.271 38 P C 0.663 177.901 177.300 -0.105 0.000 1.218 38 P CA 2.028 64.769 63.100 -0.600 0.000 0.780 38 P CB 0.828 31.841 31.700 -1.145 0.000 0.901 39 G N 0.278 109.026 108.800 -0.087 0.000 2.143 39 G HA2 -0.175 4.362 3.960 0.961 0.000 0.175 39 G HA3 -0.175 4.362 3.960 0.961 0.000 0.175 39 G C 0.333 175.197 174.900 -0.059 0.000 1.004 39 G CA -0.335 44.743 45.100 -0.036 0.000 0.671 39 G HN 0.281 nan 8.290 nan 0.000 0.512 40 M N 0.312 119.894 119.600 -0.030 0.000 2.313 40 M HA 0.685 5.742 4.480 0.961 0.000 0.212 40 M C 1.364 177.455 176.300 -0.348 0.000 1.217 40 M CA 0.988 56.218 55.300 -0.117 0.000 1.875 40 M CB -0.309 32.322 32.600 0.051 0.000 1.110 40 M HN 0.980 nan 8.290 nan 0.000 0.905 41 S N -1.359 114.031 115.700 -0.517 0.000 2.615 41 S HA 0.257 5.304 4.470 0.961 0.000 0.268 41 S C 0.291 174.584 174.600 -0.512 0.000 1.146 41 S CA -0.497 57.280 58.200 -0.704 0.000 0.818 41 S CB 0.465 63.433 63.200 -0.386 0.000 1.111 41 S HN 0.737 nan 8.310 nan 0.000 0.465 42 H N 0.491 119.347 119.070 -0.357 0.000 2.491 42 H HA -0.019 5.114 4.556 0.961 0.000 0.290 42 H C 0.741 175.974 175.328 -0.158 0.000 1.050 42 H CA 2.010 57.988 56.048 -0.117 0.000 1.309 42 H CB -0.925 28.898 29.762 0.101 0.000 1.392 42 H HN 0.716 nan 8.280 nan 0.000 0.554 43 D N 1.259 121.112 120.400 -0.913 0.000 2.191 43 D HA -0.279 4.938 4.640 0.961 0.000 0.190 43 D C 1.873 178.031 176.300 -0.237 0.000 1.007 43 D CA 2.405 56.009 54.000 -0.661 0.000 0.865 43 D CB -0.718 39.908 40.800 -0.289 0.000 0.929 43 D HN 0.748 nan 8.370 nan 0.000 0.447 44 Y N -0.191 120.048 120.300 -0.102 0.000 2.680 44 Y HA 0.148 5.271 4.550 0.955 0.000 0.303 44 Y C 1.241 177.317 175.900 0.294 0.000 1.166 44 Y CA 0.360 58.528 58.100 0.114 0.000 1.344 44 Y CB -0.371 38.098 38.460 0.015 0.000 1.002 44 Y HN 0.028 nan 8.280 nan 0.000 0.537 45 L N 0.172 121.190 121.223 -0.342 0.000 2.640 45 L HA 0.125 5.042 4.340 0.961 0.000 0.230 45 L C 1.741 178.558 176.870 -0.088 0.000 1.123 45 L CA -0.047 54.656 54.840 -0.229 0.000 0.900 45 L CB -0.065 41.918 42.059 -0.127 0.000 1.146 45 L HN 0.318 nan 8.230 nan 0.000 0.484 46 L N 0.160 121.259 121.223 -0.207 0.000 2.263 46 L HA -0.233 4.684 4.340 0.961 0.000 0.216 46 L C 2.704 179.477 176.870 -0.162 0.000 1.111 46 L CA 1.542 56.190 54.840 -0.321 0.000 0.773 46 L CB -0.525 41.411 42.059 -0.205 0.000 0.906 46 L HN 0.445 nan 8.230 nan 0.000 0.439 47 S N -0.442 115.009 115.700 -0.415 0.000 2.469 47 S HA -0.133 4.914 4.470 0.961 0.000 0.238 47 S C 1.694 176.144 174.600 -0.249 0.000 0.998 47 S CA 0.662 58.502 58.200 -0.599 0.000 0.957 47 S CB -0.373 61.928 63.200 -1.497 0.000 0.764 47 S HN 0.275 nan 8.310 nan 0.000 0.514 48 L N 1.660 122.843 121.223 -0.067 0.000 2.465 48 L HA 0.241 5.158 4.340 0.961 0.000 0.224 48 L C 2.564 179.525 176.870 0.152 0.000 1.145 48 L CA 0.910 55.798 54.840 0.080 0.000 0.834 48 L CB -0.837 41.311 42.059 0.149 0.000 0.944 48 L HN 0.360 nan 8.230 nan 0.000 0.451 49 R N -0.010 120.638 120.500 0.247 0.000 2.200 49 R HA -0.185 4.732 4.340 0.961 0.000 0.234 49 R C 1.408 177.769 176.300 0.101 0.000 1.127 49 R CA 1.323 57.571 56.100 0.248 0.000 0.989 49 R CB -0.124 30.306 30.300 0.217 0.000 0.869 49 R HN 0.309 nan 8.270 nan 0.000 0.459 50 D N 0.616 121.042 120.400 0.043 0.000 2.182 50 D HA -0.201 5.016 4.640 0.961 0.000 0.201 50 D C 1.670 177.973 176.300 0.006 0.000 0.986 50 D CA 1.317 55.326 54.000 0.014 0.000 0.847 50 D CB -0.140 40.653 40.800 -0.011 0.000 0.942 50 D HN 0.374 nan 8.370 nan 0.000 0.467 51 M N 0.404 120.003 119.600 -0.001 0.000 2.539 51 M HA -0.104 4.953 4.480 0.961 0.000 0.261 51 M C 1.951 178.234 176.300 -0.028 0.000 1.069 51 M CA 1.168 56.450 55.300 -0.029 0.000 1.081 51 M CB -0.476 32.091 32.600 -0.055 0.000 1.412 51 M HN 0.098 nan 8.290 nan 0.000 0.482 52 T N -0.674 113.879 114.554 -0.002 0.000 2.881 52 T HA -0.159 4.768 4.350 0.961 0.000 0.270 52 T C 1.538 176.234 174.700 -0.007 0.000 1.068 52 T CA 1.253 63.352 62.100 -0.001 0.000 1.131 52 T CB -0.479 68.406 68.868 0.029 0.000 0.871 52 T HN 0.606 nan 8.240 nan 0.000 0.479 53 K N 0.826 121.223 120.400 -0.005 0.000 2.439 53 K HA 0.028 4.925 4.320 0.961 0.000 0.197 53 K C 1.169 177.757 176.600 -0.020 0.000 1.041 53 K CA 0.796 57.078 56.287 -0.008 0.000 0.970 53 K CB 0.116 32.614 32.500 -0.003 0.000 0.773 53 K HN 0.206 nan 8.250 nan 0.000 0.479 54 E N 0.721 120.901 120.200 -0.032 0.000 2.451 54 E HA 0.098 5.025 4.350 0.961 0.000 0.194 54 E C 0.562 177.129 176.600 -0.055 0.000 1.027 54 E CA 0.306 56.678 56.400 -0.046 0.000 0.914 54 E CB 0.642 30.306 29.700 -0.060 0.000 1.054 54 E HN 0.569 nan 8.360 nan 0.000 0.461 55 G N 1.441 110.214 108.800 -0.045 0.000 2.147 55 G HA2 -0.228 4.308 3.960 0.961 0.000 0.244 55 G HA3 -0.228 4.308 3.960 0.961 0.000 0.244 55 G C 0.109 174.970 174.900 -0.065 0.000 1.005 55 G CA -0.145 44.926 45.100 -0.048 0.000 0.713 55 G HN 0.205 nan 8.290 nan 0.000 0.515 56 I N 1.810 122.336 120.570 -0.072 0.000 2.354 56 I HA 0.307 5.054 4.170 0.961 0.000 0.286 56 I C 0.741 176.811 176.117 -0.079 0.000 1.007 56 I CA -0.465 60.778 61.300 -0.095 0.000 1.167 56 I CB 0.843 38.767 38.000 -0.127 0.000 1.320 56 I HN -0.039 nan 8.210 nan 0.000 0.458 57 T N 6.385 120.886 114.554 -0.087 0.000 2.870 57 T HA 0.339 5.266 4.350 0.961 0.000 0.300 57 T C 0.246 174.878 174.700 -0.115 0.000 0.989 57 T CA -0.199 61.853 62.100 -0.079 0.000 1.139 57 T CB 0.891 69.701 68.868 -0.097 0.000 0.920 57 T HN 0.456 nan 8.240 nan 0.000 0.537 58 V N 3.263 123.113 119.914 -0.107 0.000 2.448 58 V HA 0.764 5.461 4.120 0.961 0.000 0.295 58 V C -0.662 175.268 176.094 -0.274 0.000 1.025 58 V CA -1.218 60.933 62.300 -0.249 0.000 0.859 58 V CB 1.356 32.970 31.823 -0.349 0.000 0.988 58 V HN 0.643 nan 8.190 nan 0.000 0.431 59 L N 5.989 127.051 121.223 -0.269 0.000 2.287 59 L HA 0.779 5.696 4.340 0.961 0.000 0.287 59 L C -1.057 175.699 176.870 -0.191 0.000 1.022 59 L CA -0.005 54.784 54.840 -0.085 0.000 0.814 59 L CB 0.828 42.962 42.059 0.125 0.000 1.217 59 L HN 0.646 nan 8.230 nan 0.000 0.420 60 F N 5.353 125.409 119.950 0.177 0.000 2.507 60 F HA 0.730 5.830 4.527 0.955 0.000 0.327 60 F C -0.543 175.390 175.800 0.222 0.000 1.068 60 F CA -0.301 57.812 58.000 0.188 0.000 0.965 60 F CB 1.694 40.797 39.000 0.171 0.000 1.192 60 F HN 0.538 nan 8.300 nan 0.000 0.476 61 Y N -1.274 119.181 120.300 0.258 0.000 2.583 61 Y HA 0.451 5.578 4.550 0.961 0.000 0.330 61 Y C -2.181 173.908 175.900 0.316 0.000 1.185 61 Y CA -1.780 56.432 58.100 0.188 0.000 1.107 61 Y CB 0.661 39.201 38.460 0.132 0.000 1.344 61 Y HN 0.421 nan 8.280 nan 0.000 0.463 62 D N 3.757 124.327 120.400 0.283 0.000 2.313 62 D HA 0.240 5.456 4.640 0.961 0.000 0.239 62 D C -0.362 176.070 176.300 0.220 0.000 1.142 62 D CA -0.073 54.013 54.000 0.143 0.000 0.847 62 D CB 1.598 42.446 40.800 0.079 0.000 1.082 62 D HN 0.678 nan 8.370 nan 0.000 0.480 63 Q N 0.781 120.714 119.800 0.221 0.000 2.651 63 Q HA 0.150 5.067 4.340 0.961 0.000 0.224 63 Q C 0.214 176.268 176.000 0.090 0.000 1.094 63 Q CA -0.398 55.485 55.803 0.134 0.000 1.018 63 Q CB 0.275 28.924 28.738 -0.149 0.000 1.292 63 Q HN 0.496 nan 8.270 nan 0.000 0.588 64 F N -0.761 119.307 119.950 0.197 0.000 2.629 64 F HA 0.223 5.328 4.527 0.962 0.000 0.377 64 F C 1.341 177.146 175.800 0.008 0.000 1.101 64 F CA 0.100 58.190 58.000 0.149 0.000 1.301 64 F CB -0.375 38.772 39.000 0.246 0.000 1.062 64 F HN 0.692 nan 8.300 nan 0.000 0.583 65 G N 1.589 110.474 108.800 0.141 0.000 2.196 65 G HA2 -0.320 4.217 3.960 0.961 0.000 0.268 65 G HA3 -0.320 4.217 3.960 0.961 0.000 0.268 65 G C -0.059 174.797 174.900 -0.073 0.000 0.975 65 G CA 0.129 45.243 45.100 0.024 0.000 0.648 65 G HN 0.999 nan 8.290 nan 0.000 0.538 66 C N -0.174 119.063 119.300 -0.103 0.000 2.391 66 C HA 0.829 5.866 4.460 0.961 0.000 0.339 66 C C 1.944 176.782 174.990 -0.253 0.000 1.205 66 C CA 0.282 59.200 59.018 -0.166 0.000 1.937 66 C CB 0.733 28.383 27.740 -0.150 0.000 2.341 66 C HN 1.830 nan 8.230 nan 0.000 0.516 67 G N 3.001 111.488 108.800 -0.522 0.000 2.692 67 G HA2 -0.333 4.204 3.960 0.961 0.000 0.339 67 G HA3 -0.333 4.204 3.960 0.961 0.000 0.339 67 G C 0.883 175.408 174.900 -0.625 0.000 1.226 67 G CA 1.171 45.577 45.100 -1.157 0.000 0.979 67 G HN 0.802 nan 8.290 nan 0.000 0.549 68 R N 0.809 121.070 120.500 -0.399 0.000 2.300 68 R HA 0.378 5.295 4.340 0.961 0.000 0.199 68 R C 0.972 177.381 176.300 0.181 0.000 0.920 68 R CA 0.557 56.589 56.100 -0.113 0.000 1.046 68 R CB 0.263 30.399 30.300 -0.272 0.000 0.984 68 R HN 0.286 nan 8.270 nan 0.000 0.493 69 S N 1.775 117.579 115.700 0.173 0.000 2.580 69 S HA 0.032 5.079 4.470 0.961 0.000 0.274 69 S C 0.083 174.829 174.600 0.244 0.000 1.329 69 S CA -0.680 57.685 58.200 0.275 0.000 1.036 69 S CB 1.005 64.343 63.200 0.231 0.000 0.919 69 S HN 0.276 nan 8.310 nan 0.000 0.515 70 E N 1.568 121.937 120.200 0.283 0.000 2.390 70 E HA 0.135 5.062 4.350 0.961 0.000 0.261 70 E C -0.224 176.522 176.600 0.244 0.000 1.076 70 E CA -0.580 55.974 56.400 0.257 0.000 0.905 70 E CB 0.558 30.423 29.700 0.276 0.000 0.984 70 E HN 0.641 nan 8.360 nan 0.000 0.427 71 E N 3.255 123.595 120.200 0.234 0.000 2.227 71 E HA 0.237 5.163 4.350 0.961 0.000 0.282 71 E C -1.974 174.798 176.600 0.287 0.000 1.015 71 E CA -2.222 54.349 56.400 0.286 0.000 0.823 71 E CB 0.899 30.780 29.700 0.302 0.000 1.081 71 E HN 0.461 nan 8.360 nan 0.000 0.396 72 P HA 0.155 nan 4.420 nan 0.000 0.297 72 P C -0.814 176.596 177.300 0.183 0.000 1.307 72 P CA -0.478 62.729 63.100 0.178 0.000 0.773 72 P CB 0.532 32.228 31.700 -0.007 0.000 1.265 73 D N -0.705 119.708 120.400 0.022 0.000 2.414 73 D HA -0.058 5.158 4.640 0.961 0.000 0.242 73 D C 1.554 177.769 176.300 -0.142 0.000 1.129 73 D CA 0.135 54.105 54.000 -0.050 0.000 0.885 73 D CB 0.572 41.328 40.800 -0.073 0.000 1.198 73 D HN 0.114 nan 8.370 nan 0.000 0.437 74 Q N 1.511 121.107 119.800 -0.339 0.000 2.217 74 Q HA -0.201 4.716 4.340 0.961 0.000 0.209 74 Q C 1.972 177.754 176.000 -0.364 0.000 0.988 74 Q CA 1.657 57.046 55.803 -0.691 0.000 0.878 74 Q CB -0.519 27.915 28.738 -0.507 0.000 0.909 74 Q HN 0.694 nan 8.270 nan 0.000 0.424 75 S N -0.022 115.561 115.700 -0.194 0.000 2.474 75 S HA -0.071 4.976 4.470 0.961 0.000 0.235 75 S C 1.394 175.932 174.600 -0.104 0.000 0.997 75 S CA 0.745 58.879 58.200 -0.111 0.000 0.949 75 S CB -0.013 63.137 63.200 -0.083 0.000 0.766 75 S HN 0.279 nan 8.310 nan 0.000 0.517 76 K N 0.265 120.560 120.400 -0.175 0.000 2.387 76 K HA 0.276 5.173 4.320 0.961 0.000 0.198 76 K C -0.505 175.911 176.600 -0.307 0.000 1.022 76 K CA -0.200 55.818 56.287 -0.449 0.000 1.128 76 K CB -0.026 31.822 32.500 -1.086 0.000 0.853 76 K HN 0.458 nan 8.250 nan 0.000 0.523 77 F N 2.570 122.387 119.950 -0.222 0.000 2.659 77 F HA 0.003 5.107 4.527 0.963 0.000 0.360 77 F C 0.828 176.708 175.800 0.134 0.000 1.218 77 F CA -0.353 57.693 58.000 0.076 0.000 1.317 77 F CB -0.054 39.035 39.000 0.149 0.000 1.697 77 F HN -0.027 nan 8.300 nan 0.000 0.637 78 T N -3.292 111.414 114.554 0.253 0.000 2.883 78 T HA 0.448 5.375 4.350 0.961 0.000 0.296 78 T C 0.892 175.785 174.700 0.322 0.000 1.117 78 T CA -0.748 61.506 62.100 0.256 0.000 1.006 78 T CB 1.611 70.593 68.868 0.189 0.000 1.191 78 T HN 0.178 nan 8.240 nan 0.000 0.508 79 I N 0.541 121.251 120.570 0.234 0.000 2.315 79 I HA -0.076 4.671 4.170 0.961 0.000 0.248 79 I C 1.938 178.183 176.117 0.214 0.000 1.117 79 I CA 1.052 62.467 61.300 0.192 0.000 1.404 79 I CB -0.258 37.683 38.000 -0.099 0.000 1.071 79 I HN 0.678 nan 8.210 nan 0.000 0.419 80 D N 0.345 120.873 120.400 0.214 0.000 2.123 80 D HA -0.253 4.964 4.640 0.961 0.000 0.196 80 D C 1.932 178.341 176.300 0.182 0.000 0.992 80 D CA 1.484 55.599 54.000 0.192 0.000 0.833 80 D CB -0.364 40.541 40.800 0.175 0.000 0.954 80 D HN 0.362 nan 8.370 nan 0.000 0.455 81 Y N 1.422 121.757 120.300 0.059 0.000 2.224 81 Y HA -0.090 5.037 4.550 0.961 0.000 0.289 81 Y C 2.352 178.282 175.900 0.050 0.000 1.146 81 Y CA 1.903 59.985 58.100 -0.029 0.000 1.182 81 Y CB -0.478 37.836 38.460 -0.243 0.000 0.983 81 Y HN -0.042 nan 8.280 nan 0.000 0.524 82 G N -0.664 108.292 108.800 0.261 0.000 2.422 82 G HA2 -0.226 4.311 3.960 0.961 0.000 0.218 82 G HA3 -0.226 4.311 3.960 0.961 0.000 0.218 82 G C 1.696 176.711 174.900 0.191 0.000 1.146 82 G CA 1.294 46.613 45.100 0.364 0.000 0.769 82 G HN 0.364 nan 8.290 nan 0.000 0.547 83 V N 0.777 120.804 119.914 0.188 0.000 2.295 83 V HA -0.125 4.571 4.120 0.961 0.000 0.246 83 V C 2.814 179.041 176.094 0.220 0.000 1.049 83 V CA 1.972 64.436 62.300 0.272 0.000 1.024 83 V CB -0.301 31.681 31.823 0.265 0.000 0.648 83 V HN 0.296 nan 8.190 nan 0.000 0.447 84 E N -0.061 120.184 120.200 0.075 0.000 2.110 84 E HA -0.246 4.680 4.350 0.961 0.000 0.193 84 E C 2.155 178.656 176.600 -0.166 0.000 0.988 84 E CA 1.302 57.684 56.400 -0.029 0.000 0.804 84 E CB -0.258 29.391 29.700 -0.086 0.000 0.745 84 E HN 0.753 nan 8.360 nan 0.000 0.458 85 E N 0.654 120.697 120.200 -0.261 0.000 2.077 85 E HA -0.172 4.755 4.350 0.961 0.000 0.193 85 E C 1.970 178.471 176.600 -0.166 0.000 0.989 85 E CA 1.097 57.347 56.400 -0.249 0.000 0.800 85 E CB 0.003 29.598 29.700 -0.175 0.000 0.746 85 E HN 0.181 nan 8.360 nan 0.000 0.452 86 A N 0.968 123.751 122.820 -0.062 0.000 1.898 86 A HA -0.219 4.677 4.320 0.961 0.000 0.216 86 A C 2.049 179.544 177.584 -0.150 0.000 1.181 86 A CA 1.788 53.756 52.037 -0.116 0.000 0.620 86 A CB -0.571 18.441 19.000 0.020 0.000 0.819 86 A HN 0.327 nan 8.150 nan 0.000 0.442 87 E N 0.498 120.677 120.200 -0.036 0.000 2.106 87 E HA -0.035 4.891 4.350 0.961 0.000 0.192 87 E C 1.932 178.341 176.600 -0.319 0.000 0.984 87 E CA 1.593 57.865 56.400 -0.213 0.000 0.806 87 E CB -0.519 28.778 29.700 -0.672 0.000 0.750 87 E HN 0.437 nan 8.360 nan 0.000 0.458 88 A N 0.558 123.208 122.820 -0.284 0.000 1.902 88 A HA -0.132 4.765 4.320 0.961 0.000 0.217 88 A C 2.194 179.579 177.584 -0.331 0.000 1.181 88 A CA 1.577 53.445 52.037 -0.280 0.000 0.623 88 A CB -0.822 18.035 19.000 -0.239 0.000 0.818 88 A HN 0.393 nan 8.150 nan 0.000 0.443 89 L N -0.096 120.897 121.223 -0.384 0.000 2.056 89 L HA -0.095 4.822 4.340 0.961 0.000 0.207 89 L C 2.457 179.000 176.870 -0.544 0.000 1.078 89 L CA 2.324 56.857 54.840 -0.512 0.000 0.749 89 L CB -0.692 40.973 42.059 -0.655 0.000 0.901 89 L HN 0.490 nan 8.230 nan 0.000 0.433 90 R N -1.162 119.089 120.500 -0.415 0.000 2.073 90 R HA -0.177 4.740 4.340 0.961 0.000 0.234 90 R C 2.449 178.568 176.300 -0.302 0.000 1.134 90 R CA 1.787 57.714 56.100 -0.289 0.000 0.952 90 R CB -0.534 29.681 30.300 -0.143 0.000 0.850 90 R HN 0.503 nan 8.270 nan 0.000 0.433 91 S N 0.383 115.898 115.700 -0.309 0.000 2.348 91 S HA -0.137 4.910 4.470 0.961 0.000 0.221 91 S C 1.609 176.046 174.600 -0.273 0.000 1.033 91 S CA 1.383 59.424 58.200 -0.265 0.000 1.010 91 S CB -0.113 62.922 63.200 -0.275 0.000 0.891 91 S HN 0.208 nan 8.310 nan 0.000 0.442 92 K N 0.190 120.398 120.400 -0.321 0.000 2.668 92 K HA 0.273 5.170 4.320 0.961 0.000 0.204 92 K C 0.550 176.901 176.600 -0.415 0.000 1.016 92 K CA 0.201 56.301 56.287 -0.311 0.000 1.131 92 K CB -0.028 32.297 32.500 -0.291 0.000 0.891 92 K HN 0.342 nan 8.250 nan 0.000 0.499 93 L N -2.241 118.657 121.223 -0.543 0.000 2.718 93 L HA 0.255 5.172 4.340 0.961 0.000 0.247 93 L C 0.047 176.503 176.870 -0.690 0.000 1.028 93 L CA 0.535 54.894 54.840 -0.800 0.000 1.031 93 L CB 0.378 41.609 42.059 -1.379 0.000 1.910 93 L HN 0.031 nan 8.230 nan 0.000 0.526 94 F N -0.475 119.375 119.950 -0.167 0.000 2.729 94 F HA 0.638 5.742 4.527 0.962 0.000 0.315 94 F C 1.632 177.370 175.800 -0.104 0.000 1.102 94 F CA -0.197 57.730 58.000 -0.122 0.000 1.204 94 F CB -0.454 38.474 39.000 -0.120 0.000 1.052 94 F HN 0.089 nan 8.300 nan 0.000 0.551 95 G N 1.782 110.574 108.800 -0.013 0.000 2.634 95 G HA2 -0.385 4.151 3.960 0.961 0.000 0.318 95 G HA3 -0.385 4.151 3.960 0.961 0.000 0.318 95 G C 1.075 175.967 174.900 -0.013 0.000 1.207 95 G CA 0.750 45.833 45.100 -0.028 0.000 0.987 95 G HN 0.312 nan 8.290 nan 0.000 0.547 96 N N 2.226 120.936 118.700 0.016 0.000 2.230 96 N HA 0.117 5.434 4.740 0.961 0.000 0.202 96 N C 0.518 176.062 175.510 0.057 0.000 1.119 96 N CA 0.290 53.366 53.050 0.043 0.000 0.851 96 N CB 0.493 39.003 38.487 0.039 0.000 0.990 96 N HN 0.683 nan 8.380 nan 0.000 0.497 97 E N 1.522 121.751 120.200 0.049 0.000 2.442 97 E HA -0.006 4.920 4.350 0.961 0.000 0.262 97 E C -0.005 176.601 176.600 0.009 0.000 1.004 97 E CA 0.378 56.788 56.400 0.018 0.000 0.928 97 E CB 0.710 30.409 29.700 -0.002 0.000 0.937 97 E HN -0.105 nan 8.360 nan 0.000 0.446 98 K N 2.085 122.464 120.400 -0.034 0.000 2.249 98 K HA 0.333 5.230 4.320 0.961 0.000 0.280 98 K C -0.385 176.128 176.600 -0.145 0.000 1.033 98 K CA -0.327 55.919 56.287 -0.069 0.000 0.946 98 K CB 1.321 33.753 32.500 -0.113 0.000 1.005 98 K HN 0.182 nan 8.250 nan 0.000 0.469 99 V N 2.930 122.752 119.914 -0.155 0.000 3.130 99 V HA 0.455 5.152 4.120 0.961 0.000 0.310 99 V C -0.602 175.352 176.094 -0.232 0.000 1.158 99 V CA -0.984 61.209 62.300 -0.178 0.000 1.029 99 V CB 1.650 33.394 31.823 -0.130 0.000 1.057 99 V HN 0.524 nan 8.190 nan 0.000 0.436 100 F N 1.913 121.820 119.950 -0.072 0.000 2.379 100 F HA 0.601 5.709 4.527 0.968 0.000 0.332 100 F C 0.103 175.881 175.800 -0.037 0.000 1.096 100 F CA -0.399 57.585 58.000 -0.027 0.000 1.105 100 F CB 1.127 40.113 39.000 -0.023 0.000 1.189 100 F HN 0.109 nan 8.300 nan 0.000 0.515 101 L N 4.890 126.212 121.223 0.165 0.000 2.385 101 L HA 0.515 5.431 4.340 0.961 0.000 0.273 101 L C -1.129 175.791 176.870 0.083 0.000 0.990 101 L CA -0.745 54.126 54.840 0.051 0.000 0.821 101 L CB 1.749 43.786 42.059 -0.037 0.000 1.279 101 L HN 0.578 nan 8.230 nan 0.000 0.412 102 M N 4.086 123.711 119.600 0.041 0.000 2.321 102 M HA 0.616 5.672 4.480 0.961 0.000 0.315 102 M C -1.041 175.273 176.300 0.023 0.000 1.052 102 M CA -0.349 54.978 55.300 0.045 0.000 0.936 102 M CB 1.615 34.239 32.600 0.040 0.000 1.639 102 M HN 0.627 nan 8.290 nan 0.000 0.433 103 G N 1.780 110.600 108.800 0.033 0.000 2.591 103 G HA2 0.566 5.102 3.960 0.961 0.000 0.306 103 G HA3 0.566 5.102 3.960 0.961 0.000 0.306 103 G C -1.783 173.145 174.900 0.047 0.000 1.334 103 G CA -0.448 44.660 45.100 0.012 0.000 0.981 103 G HN 0.694 nan 8.290 nan 0.000 0.491 104 S N 0.852 116.585 115.700 0.055 0.000 2.498 104 S HA 0.643 5.689 4.470 0.961 0.000 0.317 104 S C 0.959 175.644 174.600 0.141 0.000 1.090 104 S CA 1.083 59.338 58.200 0.093 0.000 1.089 104 S CB 0.528 63.798 63.200 0.117 0.000 0.997 104 S HN 2.401 nan 8.310 nan 0.000 0.470 105 A N 4.662 127.595 122.820 0.188 0.000 5.218 105 A HA -0.344 4.553 4.320 0.961 0.000 0.318 105 A C 1.174 178.884 177.584 0.210 0.000 1.887 105 A CA 1.881 54.097 52.037 0.299 0.000 0.712 105 A CB -2.167 17.088 19.000 0.425 0.000 1.343 105 A HN 1.853 nan 8.150 nan 0.000 0.377 106 Y N 1.443 121.812 120.300 0.115 0.000 2.256 106 Y HA 0.070 5.197 4.550 0.961 0.000 0.288 106 Y C 2.407 178.296 175.900 -0.019 0.000 1.155 106 Y CA 2.573 60.687 58.100 0.024 0.000 1.203 106 Y CB -0.852 37.609 38.460 0.001 0.000 0.980 106 Y HN 0.803 nan 8.280 nan 0.000 0.530 107 G N -0.339 108.408 108.800 -0.088 0.000 2.448 107 G HA2 -0.219 4.318 3.960 0.961 0.000 0.219 107 G HA3 -0.219 4.318 3.960 0.961 0.000 0.219 107 G C 1.785 176.585 174.900 -0.166 0.000 1.127 107 G CA 0.694 45.672 45.100 -0.204 0.000 0.766 107 G HN 0.611 nan 8.290 nan 0.000 0.552 108 G N 1.044 109.811 108.800 -0.056 0.000 2.404 108 G HA2 0.092 4.629 3.960 0.961 0.000 0.215 108 G HA3 0.092 4.629 3.960 0.961 0.000 0.215 108 G C 2.054 176.954 174.900 0.001 0.000 1.174 108 G CA 1.385 46.492 45.100 0.012 0.000 0.780 108 G HN 0.573 nan 8.290 nan 0.000 0.537 109 A N 0.443 123.234 122.820 -0.048 0.000 1.933 109 A HA 0.031 4.928 4.320 0.961 0.000 0.218 109 A C 2.355 179.870 177.584 -0.116 0.000 1.175 109 A CA 1.700 53.746 52.037 0.014 0.000 0.628 109 A CB -0.437 18.474 19.000 -0.148 0.000 0.814 109 A HN 0.454 nan 8.150 nan 0.000 0.444 110 L N -0.445 120.532 121.223 -0.410 0.000 2.093 110 L HA -0.006 4.910 4.340 0.961 0.000 0.208 110 L C 2.578 179.435 176.870 -0.021 0.000 1.085 110 L CA 2.047 56.699 54.840 -0.312 0.000 0.755 110 L CB -0.563 41.190 42.059 -0.510 0.000 0.904 110 L HN 0.316 nan 8.230 nan 0.000 0.435 111 A N -0.875 121.936 122.820 -0.015 0.000 2.014 111 A HA -0.075 4.822 4.320 0.961 0.000 0.218 111 A C 2.214 179.901 177.584 0.172 0.000 1.163 111 A CA 1.553 53.638 52.037 0.080 0.000 0.652 111 A CB -0.670 18.353 19.000 0.037 0.000 0.808 111 A HN 0.492 nan 8.150 nan 0.000 0.449 112 L N -0.951 120.367 121.223 0.158 0.000 2.072 112 L HA -0.118 4.799 4.340 0.961 0.000 0.205 112 L C 3.092 180.087 176.870 0.209 0.000 1.079 112 L CA 0.968 55.919 54.840 0.186 0.000 0.752 112 L CB -0.471 41.712 42.059 0.208 0.000 0.906 112 L HN 0.407 nan 8.230 nan 0.000 0.436 113 A N -0.686 122.287 122.820 0.255 0.000 1.902 113 A HA -0.298 4.599 4.320 0.961 0.000 0.217 113 A C 2.186 179.883 177.584 0.187 0.000 1.181 113 A CA 1.643 53.829 52.037 0.248 0.000 0.623 113 A CB -0.944 18.234 19.000 0.297 0.000 0.818 113 A HN 0.469 nan 8.150 nan 0.000 0.443 114 Y N 0.594 120.966 120.300 0.121 0.000 2.070 114 Y HA -0.171 4.957 4.550 0.963 0.000 0.280 114 Y C 2.713 178.698 175.900 0.141 0.000 1.148 114 Y CA 1.811 60.008 58.100 0.162 0.000 1.125 114 Y CB -0.564 37.989 38.460 0.154 0.000 0.975 114 Y HN 0.316 nan 8.280 nan 0.000 0.492 115 A N -0.458 122.551 122.820 0.315 0.000 1.917 115 A HA -0.221 4.676 4.320 0.961 0.000 0.219 115 A C 2.319 179.919 177.584 0.025 0.000 1.182 115 A CA 2.154 54.303 52.037 0.187 0.000 0.633 115 A CB -1.460 17.650 19.000 0.183 0.000 0.819 115 A HN 0.396 nan 8.150 nan 0.000 0.448 116 V N -0.186 119.736 119.914 0.014 0.000 2.380 116 V HA -0.280 4.417 4.120 0.961 0.000 0.251 116 V C 2.511 178.520 176.094 -0.140 0.000 1.063 116 V CA 2.579 64.855 62.300 -0.040 0.000 1.055 116 V CB -0.529 31.287 31.823 -0.012 0.000 0.657 116 V HN 0.745 nan 8.190 nan 0.000 0.455 117 K N -1.580 118.661 120.400 -0.265 0.000 2.287 117 K HA 0.022 4.918 4.320 0.961 0.000 0.199 117 K C 1.135 177.351 176.600 -0.639 0.000 1.061 117 K CA 0.492 56.467 56.287 -0.520 0.000 0.976 117 K CB 0.296 32.328 32.500 -0.780 0.000 0.898 117 K HN 0.460 nan 8.250 nan 0.000 0.492 118 Y N 1.767 121.863 120.300 -0.341 0.000 2.720 118 Y HA 0.151 5.277 4.550 0.960 0.000 0.268 118 Y C 1.200 177.016 175.900 -0.140 0.000 1.142 118 Y CA -0.556 57.358 58.100 -0.310 0.000 1.193 118 Y CB 0.365 38.443 38.460 -0.638 0.000 1.176 118 Y HN 0.182 nan 8.280 nan 0.000 0.542 119 Q N 0.022 119.828 119.800 0.010 0.000 2.368 119 Q HA -0.215 4.702 4.340 0.961 0.000 0.210 119 Q C 0.302 176.304 176.000 0.004 0.000 0.982 119 Q CA 2.027 57.866 55.803 0.060 0.000 0.884 119 Q CB -0.555 28.195 28.738 0.021 0.000 0.933 119 Q HN 0.571 nan 8.270 nan 0.000 0.460 120 D N -0.380 119.967 120.400 -0.087 0.000 2.348 120 D HA -0.158 5.058 4.640 0.961 0.000 0.216 120 D C 1.048 177.211 176.300 -0.228 0.000 0.970 120 D CA 0.821 54.709 54.000 -0.188 0.000 0.889 120 D CB -0.092 40.546 40.800 -0.271 0.000 0.912 120 D HN 0.398 nan 8.370 nan 0.000 0.524 121 H N -0.372 118.735 119.070 0.061 0.000 2.549 121 H HA 0.339 5.471 4.556 0.960 0.000 0.279 121 H C 0.045 175.390 175.328 0.029 0.000 1.018 121 H CA -0.047 56.033 56.048 0.055 0.000 1.175 121 H CB 0.666 30.492 29.762 0.106 0.000 1.485 121 H HN 0.199 nan 8.280 nan 0.000 0.543 122 L N 0.343 121.617 121.223 0.086 0.000 2.346 122 L HA 0.310 5.227 4.340 0.961 0.000 0.274 122 L C 1.057 177.805 176.870 -0.202 0.000 1.007 122 L CA -0.565 54.254 54.840 -0.034 0.000 0.818 122 L CB 2.654 44.754 42.059 0.070 0.000 1.284 122 L HN -0.166 nan 8.230 nan 0.000 0.424 123 K N 0.970 121.077 120.400 -0.489 0.000 2.284 123 K HA 0.279 5.175 4.320 0.961 0.000 0.198 123 K C 0.545 176.800 176.600 -0.575 0.000 1.048 123 K CA 0.257 56.150 56.287 -0.655 0.000 0.987 123 K CB 0.805 32.610 32.500 -1.158 0.000 0.800 123 K HN 0.807 nan 8.250 nan 0.000 0.486 124 G N 0.723 109.233 108.800 -0.483 0.000 2.623 124 G HA2 0.495 5.031 3.960 0.961 0.000 0.290 124 G HA3 0.495 5.031 3.960 0.961 0.000 0.290 124 G C -2.393 172.672 174.900 0.275 0.000 1.437 124 G CA -0.650 44.499 45.100 0.082 0.000 0.798 124 G HN -0.021 nan 8.290 nan 0.000 0.488 125 L N -0.060 121.382 121.223 0.365 0.000 2.408 125 L HA 0.877 5.794 4.340 0.961 0.000 0.268 125 L C -1.327 175.658 176.870 0.191 0.000 0.986 125 L CA -0.842 54.145 54.840 0.245 0.000 0.820 125 L CB 1.872 44.027 42.059 0.161 0.000 1.303 125 L HN 0.484 nan 8.230 nan 0.000 0.411 126 I N 5.150 125.792 120.570 0.121 0.000 2.478 126 I HA 0.535 5.281 4.170 0.961 0.000 0.287 126 I C -1.061 175.076 176.117 0.035 0.000 1.042 126 I CA -0.688 60.617 61.300 0.009 0.000 1.067 126 I CB 2.137 40.143 38.000 0.010 0.000 1.233 126 I HN 0.244 nan 8.210 nan 0.000 0.431 127 V N 4.713 124.643 119.914 0.027 0.000 2.407 127 V HA 0.426 5.123 4.120 0.961 0.000 0.291 127 V C -0.253 175.897 176.094 0.094 0.000 1.018 127 V CA -0.385 61.956 62.300 0.068 0.000 0.842 127 V CB 1.674 33.544 31.823 0.079 0.000 0.996 127 V HN 0.735 nan 8.190 nan 0.000 0.426 128 S N 3.149 118.922 115.700 0.121 0.000 2.474 128 S HA 0.603 5.650 4.470 0.961 0.000 0.321 128 S C 0.917 175.616 174.600 0.166 0.000 1.080 128 S CA 0.143 58.437 58.200 0.156 0.000 1.106 128 S CB 1.347 64.659 63.200 0.187 0.000 0.984 128 S HN 1.467 nan 8.310 nan 0.000 0.464 129 G N 2.881 111.810 108.800 0.216 0.000 2.258 129 G HA2 -0.197 4.340 3.960 0.961 0.000 0.274 129 G HA3 -0.197 4.340 3.960 0.961 0.000 0.274 129 G C 0.449 175.536 174.900 0.311 0.000 1.021 129 G CA 0.087 45.389 45.100 0.336 0.000 0.798 129 G HN 1.007 nan 8.290 nan 0.000 0.507 130 G N -0.988 107.934 108.800 0.203 0.000 2.543 130 G HA2 0.918 5.455 3.960 0.961 0.000 0.290 130 G HA3 0.918 5.455 3.960 0.961 0.000 0.290 130 G C -0.073 174.929 174.900 0.170 0.000 1.310 130 G CA -0.321 44.885 45.100 0.176 0.000 1.025 130 G HN 1.552 nan 8.290 nan 0.000 0.502 131 L N -3.476 117.861 121.223 0.190 0.000 2.518 131 L HA 0.678 5.595 4.340 0.961 0.000 0.257 131 L C 0.443 177.482 176.870 0.282 0.000 0.980 131 L CA -0.574 54.392 54.840 0.210 0.000 0.837 131 L CB 2.057 44.252 42.059 0.225 0.000 1.410 131 L HN 0.515 nan 8.230 nan 0.000 0.410 132 S N -1.168 114.655 115.700 0.204 0.000 2.540 132 S HA 0.291 5.338 4.470 0.961 0.000 0.222 132 S C 0.477 175.067 174.600 -0.017 0.000 1.008 132 S CA 0.321 58.593 58.200 0.120 0.000 0.939 132 S CB 0.247 63.468 63.200 0.034 0.000 0.865 132 S HN 0.825 nan 8.310 nan 0.000 0.499 133 S N 0.371 116.138 115.700 0.111 0.000 2.720 133 S HA 0.486 5.533 4.470 0.961 0.000 0.278 133 S C 0.562 175.278 174.600 0.193 0.000 1.172 133 S CA -0.567 57.680 58.200 0.079 0.000 1.019 133 S CB 1.379 64.589 63.200 0.016 0.000 1.049 133 S HN 0.040 nan 8.310 nan 0.000 0.483 134 V N 6.475 126.558 119.914 0.282 0.000 2.358 134 V HA 0.005 4.701 4.120 0.961 0.000 0.246 134 V C -0.991 175.200 176.094 0.162 0.000 1.047 134 V CA 1.483 63.937 62.300 0.256 0.000 1.035 134 V CB -1.361 30.643 31.823 0.301 0.000 0.658 134 V HN 0.617 nan 8.190 nan 0.000 0.452 135 P HA -0.169 nan 4.420 nan 0.000 0.215 135 P C 1.957 179.306 177.300 0.082 0.000 1.153 135 P CA 1.246 64.402 63.100 0.093 0.000 0.853 135 P CB -0.084 31.658 31.700 0.070 0.000 0.788 136 L N -0.738 120.531 121.223 0.076 0.000 2.017 136 L HA -0.145 4.772 4.340 0.961 0.000 0.208 136 L C 1.972 178.888 176.870 0.077 0.000 1.073 136 L CA 2.273 57.153 54.840 0.066 0.000 0.745 136 L CB -1.750 40.344 42.059 0.057 0.000 0.894 136 L HN -0.057 nan 8.230 nan 0.000 0.432 137 T N -0.880 113.732 114.554 0.097 0.000 2.759 137 T HA -0.164 4.763 4.350 0.961 0.000 0.269 137 T C 1.964 176.723 174.700 0.098 0.000 1.042 137 T CA 1.664 63.823 62.100 0.098 0.000 1.140 137 T CB -0.422 68.519 68.868 0.122 0.000 0.864 137 T HN 0.245 nan 8.240 nan 0.000 0.455 138 V N 1.585 121.561 119.914 0.102 0.000 2.358 138 V HA -0.167 4.530 4.120 0.961 0.000 0.246 138 V C 2.489 178.637 176.094 0.090 0.000 1.047 138 V CA 1.672 64.034 62.300 0.103 0.000 1.035 138 V CB -0.582 31.301 31.823 0.099 0.000 0.658 138 V HN 0.459 nan 8.190 nan 0.000 0.452 139 K N 0.049 120.495 120.400 0.077 0.000 2.032 139 K HA -0.242 4.655 4.320 0.961 0.000 0.209 139 K C 2.171 178.808 176.600 0.063 0.000 1.048 139 K CA 1.870 58.196 56.287 0.064 0.000 0.927 139 K CB -0.141 32.392 32.500 0.054 0.000 0.712 139 K HN 0.425 nan 8.250 nan 0.000 0.441 140 E N 0.350 120.587 120.200 0.061 0.000 2.106 140 E HA -0.165 4.762 4.350 0.961 0.000 0.192 140 E C 2.075 178.712 176.600 0.062 0.000 0.984 140 E CA 1.190 57.620 56.400 0.051 0.000 0.806 140 E CB -0.113 29.612 29.700 0.041 0.000 0.750 140 E HN 0.490 nan 8.360 nan 0.000 0.458 141 M N 0.436 120.091 119.600 0.092 0.000 2.175 141 M HA -0.139 4.918 4.480 0.961 0.000 0.264 141 M C 1.820 178.193 176.300 0.122 0.000 1.063 141 M CA 1.136 56.522 55.300 0.143 0.000 1.119 141 M CB -0.432 32.276 32.600 0.180 0.000 1.377 141 M HN 0.111 nan 8.290 nan 0.000 0.415 142 N N -0.048 118.707 118.700 0.093 0.000 2.166 142 N HA -0.194 5.123 4.740 0.961 0.000 0.186 142 N C 1.795 177.350 175.510 0.075 0.000 1.019 142 N CA 0.920 54.015 53.050 0.076 0.000 0.856 142 N CB -0.175 38.356 38.487 0.073 0.000 0.993 142 N HN 0.300 nan 8.380 nan 0.000 0.426 143 R N 1.395 121.937 120.500 0.070 0.000 2.096 143 R HA -0.069 4.848 4.340 0.961 0.000 0.235 143 R C 1.992 178.340 176.300 0.080 0.000 1.127 143 R CA 0.921 57.060 56.100 0.064 0.000 0.968 143 R CB -0.162 30.168 30.300 0.049 0.000 0.861 143 R HN 0.219 nan 8.270 nan 0.000 0.440 144 L N 0.393 121.668 121.223 0.086 0.000 2.046 144 L HA -0.176 4.741 4.340 0.961 0.000 0.208 144 L C 2.448 179.454 176.870 0.227 0.000 1.077 144 L CA 1.203 56.104 54.840 0.102 0.000 0.747 144 L CB -0.398 41.650 42.059 -0.018 0.000 0.896 144 L HN 0.257 nan 8.230 nan 0.000 0.432 145 I N -0.099 120.595 120.570 0.206 0.000 2.179 145 I HA -0.306 4.441 4.170 0.961 0.000 0.242 145 I C 2.097 178.292 176.117 0.130 0.000 1.088 145 I CA 1.319 62.701 61.300 0.137 0.000 1.357 145 I CB -0.434 37.545 38.000 -0.034 0.000 1.051 145 I HN 0.285 nan 8.210 nan 0.000 0.409 146 D N 0.681 121.143 120.400 0.104 0.000 2.219 146 D HA -0.162 5.055 4.640 0.961 0.000 0.205 146 D C 1.898 178.262 176.300 0.107 0.000 0.970 146 D CA 1.080 55.135 54.000 0.091 0.000 0.851 146 D CB -0.168 40.675 40.800 0.071 0.000 0.943 146 D HN 0.459 nan 8.370 nan 0.000 0.488 147 E N -0.189 120.089 120.200 0.130 0.000 2.482 147 E HA -0.037 4.889 4.350 0.961 0.000 0.196 147 E C 0.295 177.003 176.600 0.180 0.000 1.047 147 E CA -0.204 56.280 56.400 0.140 0.000 0.869 147 E CB 0.292 30.078 29.700 0.143 0.000 0.836 147 E HN 0.100 nan 8.360 nan 0.000 0.520 148 L N 1.632 122.983 121.223 0.214 0.000 2.453 148 L HA 0.133 5.050 4.340 0.961 0.000 0.261 148 L C -1.985 174.994 176.870 0.181 0.000 1.179 148 L CA -1.841 53.161 54.840 0.270 0.000 0.813 148 L CB 0.001 42.261 42.059 0.335 0.000 1.110 148 L HN -0.109 nan 8.230 nan 0.000 0.466 149 P HA -0.006 nan 4.420 nan 0.000 0.267 149 P C 0.035 177.331 177.300 -0.006 0.000 1.205 149 P CA -0.005 63.120 63.100 0.041 0.000 0.765 149 P CB 0.722 32.401 31.700 -0.035 0.000 0.828 150 A N 4.712 127.523 122.820 -0.016 0.000 1.969 150 A HA -0.300 4.596 4.320 0.961 0.000 0.223 150 A C 2.217 179.757 177.584 -0.072 0.000 1.218 150 A CA 1.981 54.004 52.037 -0.024 0.000 0.667 150 A CB -1.153 17.830 19.000 -0.028 0.000 0.826 150 A HN 0.512 nan 8.150 nan 0.000 0.472 151 K N -0.738 119.549 120.400 -0.187 0.000 2.015 151 K HA -0.225 4.672 4.320 0.961 0.000 0.220 151 K C 1.829 178.264 176.600 -0.275 0.000 1.055 151 K CA 2.583 58.673 56.287 -0.328 0.000 0.951 151 K CB -0.776 31.338 32.500 -0.644 0.000 0.725 151 K HN 0.694 nan 8.250 nan 0.000 0.449 152 Y N 0.334 120.585 120.300 -0.081 0.000 2.263 152 Y HA -0.025 5.103 4.550 0.963 0.000 0.292 152 Y C 2.663 178.571 175.900 0.014 0.000 1.130 152 Y CA 1.116 59.188 58.100 -0.045 0.000 1.179 152 Y CB -0.228 38.170 38.460 -0.103 0.000 0.998 152 Y HN 0.157 nan 8.280 nan 0.000 0.532 153 R N 0.912 121.504 120.500 0.154 0.000 2.091 153 R HA -0.199 4.718 4.340 0.961 0.000 0.238 153 R C 1.329 177.688 176.300 0.098 0.000 1.136 153 R CA 2.190 58.358 56.100 0.113 0.000 0.959 153 R CB -0.288 30.065 30.300 0.089 0.000 0.856 153 R HN 0.338 nan 8.270 nan 0.000 0.437 154 D N 0.265 120.710 120.400 0.075 0.000 2.097 154 D HA -0.125 5.092 4.640 0.961 0.000 0.197 154 D C 1.812 178.189 176.300 0.129 0.000 0.984 154 D CA 1.470 55.510 54.000 0.067 0.000 0.826 154 D CB -0.354 40.462 40.800 0.027 0.000 0.973 154 D HN 0.380 nan 8.370 nan 0.000 0.460 155 A N 1.449 124.396 122.820 0.212 0.000 1.940 155 A HA -0.179 4.718 4.320 0.961 0.000 0.219 155 A C 2.220 180.134 177.584 0.550 0.000 1.176 155 A CA 0.998 53.300 52.037 0.442 0.000 0.631 155 A CB -0.527 18.721 19.000 0.413 0.000 0.814 155 A HN 0.127 nan 8.150 nan 0.000 0.446 156 I N 0.697 121.485 120.570 0.364 0.000 2.179 156 I HA -0.257 4.490 4.170 0.961 0.000 0.242 156 I C 2.496 178.833 176.117 0.366 0.000 1.088 156 I CA 2.229 63.776 61.300 0.413 0.000 1.357 156 I CB -1.201 36.880 38.000 0.134 0.000 1.051 156 I HN 0.619 nan 8.210 nan 0.000 0.409 157 K N 0.942 121.460 120.400 0.197 0.000 2.217 157 K HA -0.102 4.795 4.320 0.961 0.000 0.202 157 K C 1.889 178.518 176.600 0.048 0.000 1.051 157 K CA 0.825 57.181 56.287 0.115 0.000 0.952 157 K CB -0.043 32.498 32.500 0.068 0.000 0.736 157 K HN 0.218 nan 8.250 nan 0.000 0.453 158 K N 0.564 120.971 120.400 0.011 0.000 1.992 158 K HA -0.039 4.858 4.320 0.961 0.000 0.210 158 K C 1.979 178.424 176.600 -0.259 0.000 1.036 158 K CA 1.508 57.681 56.287 -0.191 0.000 0.946 158 K CB -0.360 31.907 32.500 -0.390 0.000 0.742 158 K HN 0.098 nan 8.250 nan 0.000 0.442 159 Y N 0.611 120.894 120.300 -0.028 0.000 2.352 159 Y HA -0.066 5.061 4.550 0.961 0.000 0.292 159 Y C 2.412 178.027 175.900 -0.476 0.000 1.136 159 Y CA 0.957 58.918 58.100 -0.232 0.000 1.227 159 Y CB -0.687 37.637 38.460 -0.227 0.000 0.991 159 Y HN 0.236 nan 8.280 nan 0.000 0.545 160 G N -1.336 107.385 108.800 -0.131 0.000 2.422 160 G HA2 -0.250 4.287 3.960 0.961 0.000 0.218 160 G HA3 -0.250 4.287 3.960 0.961 0.000 0.218 160 G C 1.828 176.672 174.900 -0.092 0.000 1.140 160 G CA 1.153 46.189 45.100 -0.106 0.000 0.775 160 G HN 0.386 nan 8.290 nan 0.000 0.545 161 S N 0.340 116.005 115.700 -0.058 0.000 2.562 161 S HA 0.024 5.070 4.470 0.961 0.000 0.221 161 S C 2.173 176.713 174.600 -0.101 0.000 0.975 161 S CA 1.202 59.374 58.200 -0.047 0.000 0.918 161 S CB -0.154 63.031 63.200 -0.025 0.000 0.772 161 S HN 0.467 nan 8.310 nan 0.000 0.531 162 S N -0.670 114.923 115.700 -0.178 0.000 2.559 162 S HA 0.420 5.467 4.470 0.961 0.000 0.226 162 S C 1.328 175.779 174.600 -0.249 0.000 1.000 162 S CA 0.468 58.562 58.200 -0.176 0.000 0.948 162 S CB 0.078 63.180 63.200 -0.163 0.000 0.870 162 S HN 0.917 nan 8.310 nan 0.000 0.497 163 G N 1.363 109.901 108.800 -0.438 0.000 2.225 163 G HA2 -0.250 4.287 3.960 0.961 0.000 0.267 163 G HA3 -0.250 4.287 3.960 0.961 0.000 0.267 163 G C 0.117 174.593 174.900 -0.707 0.000 1.024 163 G CA 0.304 45.010 45.100 -0.656 0.000 0.784 163 G HN 0.664 nan 8.290 nan 0.000 0.507 164 S N 0.116 115.411 115.700 -0.674 0.000 3.208 164 S HA 0.414 5.461 4.470 0.961 0.000 0.195 164 S C 0.972 175.285 174.600 -0.479 0.000 1.394 164 S CA -0.518 57.458 58.200 -0.373 0.000 1.127 164 S CB -0.126 63.018 63.200 -0.094 0.000 1.282 164 S HN 0.431 nan 8.310 nan 0.000 0.513 165 Y N 1.322 121.475 120.300 -0.245 0.000 2.632 165 Y HA -0.024 5.103 4.550 0.962 0.000 0.301 165 Y C 2.245 178.149 175.900 0.006 0.000 1.172 165 Y CA 0.152 58.118 58.100 -0.223 0.000 1.328 165 Y CB -0.069 38.359 38.460 -0.054 0.000 1.016 165 Y HN 0.438 nan 8.280 nan 0.000 0.529 166 E N 0.575 120.813 120.200 0.063 0.000 2.437 166 E HA -0.013 4.914 4.350 0.961 0.000 0.189 166 E C -0.640 175.955 176.600 -0.007 0.000 1.054 166 E CA -0.095 56.336 56.400 0.051 0.000 0.874 166 E CB -0.653 29.067 29.700 0.034 0.000 1.011 166 E HN 0.359 nan 8.360 nan 0.000 0.474 167 N N 2.613 121.272 118.700 -0.067 0.000 2.499 167 N HA 0.101 5.418 4.740 0.961 0.000 0.281 167 N C -1.476 173.948 175.510 -0.144 0.000 1.098 167 N CA -1.731 51.198 53.050 -0.201 0.000 0.979 167 N CB 1.437 39.560 38.487 -0.606 0.000 1.121 167 N HN -0.243 nan 8.380 nan 0.000 0.466 168 P HA -0.162 nan 4.420 nan 0.000 0.217 168 P C 0.212 177.467 177.300 -0.075 0.000 1.150 168 P CA 1.478 64.534 63.100 -0.074 0.000 0.832 168 P CB 0.327 31.993 31.700 -0.055 0.000 0.787 169 E N -0.968 119.141 120.200 -0.152 0.000 2.077 169 E HA -0.206 4.720 4.350 0.961 0.000 0.193 169 E C 2.265 178.859 176.600 -0.010 0.000 0.989 169 E CA 0.964 57.319 56.400 -0.075 0.000 0.800 169 E CB -0.723 28.936 29.700 -0.069 0.000 0.746 169 E HN 0.257 nan 8.360 nan 0.000 0.452 170 Y N 1.826 121.955 120.300 -0.285 0.000 2.181 170 Y HA -0.276 4.852 4.550 0.963 0.000 0.288 170 Y C 2.491 178.413 175.900 0.035 0.000 1.146 170 Y CA 1.891 59.960 58.100 -0.052 0.000 1.164 170 Y CB -0.067 38.333 38.460 -0.100 0.000 0.982 170 Y HN -0.038 nan 8.280 nan 0.000 0.515 171 Q N 0.919 120.738 119.800 0.032 0.000 2.084 171 Q HA -0.231 4.686 4.340 0.961 0.000 0.202 171 Q C 2.227 178.178 176.000 -0.082 0.000 0.978 171 Q CA 2.251 58.033 55.803 -0.035 0.000 0.844 171 Q CB -0.459 28.280 28.738 0.002 0.000 0.898 171 Q HN 0.682 nan 8.270 nan 0.000 0.426 172 E N -1.243 118.946 120.200 -0.019 0.000 2.204 172 E HA -0.149 4.778 4.350 0.961 0.000 0.194 172 E C 1.567 178.165 176.600 -0.003 0.000 0.989 172 E CA 0.814 57.228 56.400 0.023 0.000 0.824 172 E CB -0.116 29.656 29.700 0.120 0.000 0.756 172 E HN 0.450 nan 8.360 nan 0.000 0.477 173 A N 0.315 123.159 122.820 0.040 0.000 1.929 173 A HA -0.077 4.820 4.320 0.961 0.000 0.216 173 A C 2.326 179.872 177.584 -0.063 0.000 1.176 173 A CA 0.993 53.049 52.037 0.032 0.000 0.628 173 A CB -0.397 18.668 19.000 0.109 0.000 0.816 173 A HN 0.201 nan 8.150 nan 0.000 0.444 174 V N 0.813 120.640 119.914 -0.145 0.000 2.307 174 V HA -0.247 4.450 4.120 0.961 0.000 0.245 174 V C 2.436 178.395 176.094 -0.224 0.000 1.045 174 V CA 2.284 64.505 62.300 -0.130 0.000 1.024 174 V CB -1.066 30.533 31.823 -0.374 0.000 0.651 174 V HN 0.738 nan 8.190 nan 0.000 0.449 175 N N -0.437 118.138 118.700 -0.207 0.000 2.104 175 N HA -0.261 5.056 4.740 0.961 0.000 0.190 175 N C 1.806 177.387 175.510 0.119 0.000 1.024 175 N CA 1.989 54.989 53.050 -0.082 0.000 0.853 175 N CB -0.395 38.054 38.487 -0.063 0.000 1.008 175 N HN 0.565 nan 8.380 nan 0.000 0.424 176 Y N -0.093 120.108 120.300 -0.164 0.000 2.097 176 Y HA -0.200 4.929 4.550 0.966 0.000 0.282 176 Y C 2.129 178.034 175.900 0.007 0.000 1.152 176 Y CA 1.953 59.906 58.100 -0.246 0.000 1.136 176 Y CB -0.942 36.984 38.460 -0.890 0.000 0.975 176 Y HN 0.171 nan 8.280 nan 0.000 0.498 177 F N -0.467 119.526 119.950 0.071 0.000 2.120 177 F HA -0.334 4.772 4.527 0.965 0.000 0.300 177 F C 1.880 177.864 175.800 0.307 0.000 1.095 177 F CA 1.823 59.935 58.000 0.188 0.000 1.249 177 F CB -0.856 38.311 39.000 0.278 0.000 0.995 177 F HN 0.115 nan 8.300 nan 0.000 0.480 178 Y N -0.251 120.285 120.300 0.393 0.000 2.181 178 Y HA -0.214 4.914 4.550 0.964 0.000 0.288 178 Y C 2.831 178.808 175.900 0.129 0.000 1.146 178 Y CA 1.607 59.898 58.100 0.319 0.000 1.164 178 Y CB -1.453 37.233 38.460 0.378 0.000 0.982 178 Y HN 0.212 nan 8.280 nan 0.000 0.515 179 H N -0.910 118.304 119.070 0.238 0.000 2.563 179 H HA -0.071 5.062 4.556 0.961 0.000 0.272 179 H C 1.574 176.777 175.328 -0.209 0.000 1.005 179 H CA 1.178 57.283 56.048 0.095 0.000 1.171 179 H CB 0.415 30.163 29.762 -0.024 0.000 1.351 179 H HN 0.360 nan 8.280 nan 0.000 0.602 180 Q N -0.888 118.719 119.800 -0.321 0.000 2.471 180 Q HA 0.012 4.929 4.340 0.961 0.000 0.241 180 Q C 1.181 176.758 176.000 -0.705 0.000 0.886 180 Q CA 0.665 56.069 55.803 -0.665 0.000 0.953 180 Q CB 0.719 28.846 28.738 -1.019 0.000 1.108 180 Q HN 0.405 nan 8.270 nan 0.000 0.575 181 H N -1.278 117.614 119.070 -0.297 0.000 2.986 181 H HA 0.206 5.337 4.556 0.958 0.000 0.267 181 H C 0.863 176.120 175.328 -0.118 0.000 1.072 181 H CA 0.195 56.092 56.048 -0.251 0.000 1.202 181 H CB 1.152 30.580 29.762 -0.557 0.000 1.535 181 H HN 0.183 nan 8.280 nan 0.000 0.522 182 L N -0.223 120.986 121.223 -0.024 0.000 2.356 182 L HA 0.375 5.291 4.340 0.961 0.000 0.193 182 L C 0.053 176.769 176.870 -0.256 0.000 1.087 182 L CA 1.115 55.890 54.840 -0.109 0.000 0.817 182 L CB 0.829 42.740 42.059 -0.247 0.000 1.035 182 L HN 0.015 nan 8.230 nan 0.000 0.482 183 L N 0.910 121.915 121.223 -0.365 0.000 2.541 183 L HA 0.394 5.311 4.340 0.961 0.000 0.266 183 L C -0.805 175.924 176.870 -0.235 0.000 0.966 183 L CA -0.427 54.105 54.840 -0.513 0.000 0.871 183 L CB 1.558 42.830 42.059 -1.312 0.000 1.232 183 L HN 0.114 nan 8.230 nan 0.000 0.408 184 R N 2.815 123.240 120.500 -0.126 0.000 3.266 184 R HA 0.304 5.221 4.340 0.961 0.000 0.224 184 R C -0.461 175.865 176.300 0.043 0.000 1.525 184 R CA 0.019 56.099 56.100 -0.032 0.000 1.364 184 R CB 0.623 30.864 30.300 -0.098 0.000 1.276 184 R HN 0.402 nan 8.270 nan 0.000 0.660 185 S N 0.647 116.468 115.700 0.201 0.000 2.535 185 S HA 0.136 5.183 4.470 0.961 0.000 0.272 185 S C 0.015 174.885 174.600 0.450 0.000 1.149 185 S CA -0.860 57.486 58.200 0.243 0.000 0.888 185 S CB 1.193 64.478 63.200 0.143 0.000 1.110 185 S HN 0.527 nan 8.310 nan 0.000 0.463 186 E N 1.822 122.174 120.200 0.255 0.000 2.478 186 E HA 0.263 5.190 4.350 0.961 0.000 0.194 186 E C -0.202 176.487 176.600 0.149 0.000 1.045 186 E CA 0.225 56.728 56.400 0.171 0.000 0.868 186 E CB 0.039 29.767 29.700 0.046 0.000 0.885 186 E HN 0.411 nan 8.360 nan 0.000 0.505 187 D N 0.293 120.822 120.400 0.215 0.000 2.364 187 D HA 0.111 5.328 4.640 0.961 0.000 0.251 187 D C -1.411 175.033 176.300 0.240 0.000 1.282 187 D CA -0.722 53.367 54.000 0.149 0.000 0.927 187 D CB -0.028 40.816 40.800 0.073 0.000 1.267 187 D HN -0.070 nan 8.370 nan 0.000 0.531 188 W N 4.287 125.528 121.300 -0.098 0.000 2.210 188 W HA 0.272 5.517 4.660 0.974 0.000 0.330 188 W C -1.665 174.697 176.519 -0.261 0.000 1.334 188 W CA -2.135 55.089 57.345 -0.200 0.000 1.227 188 W CB -0.328 29.005 29.460 -0.213 0.000 1.178 188 W HN 0.259 nan 8.180 nan 0.000 0.560 189 P HA 0.058 nan 4.420 nan 0.000 0.271 189 P C -2.046 175.072 177.300 -0.304 0.000 1.218 189 P CA -0.927 61.953 63.100 -0.367 0.000 0.780 189 P CB 1.010 32.204 31.700 -0.843 0.000 0.901 190 P HA -0.190 nan 4.420 nan 0.000 0.216 190 P C 1.315 178.507 177.300 -0.180 0.000 1.150 190 P CA 1.644 64.653 63.100 -0.151 0.000 0.843 190 P CB 0.017 31.653 31.700 -0.106 0.000 0.787 191 E N -0.859 119.197 120.200 -0.240 0.000 2.085 191 E HA -0.132 4.795 4.350 0.961 0.000 0.194 191 E C 1.981 178.476 176.600 -0.175 0.000 0.994 191 E CA 1.037 57.327 56.400 -0.183 0.000 0.801 191 E CB -1.091 28.555 29.700 -0.091 0.000 0.743 191 E HN 0.046 nan 8.360 nan 0.000 0.453 192 V N 0.688 120.395 119.914 -0.345 0.000 2.307 192 V HA -0.212 4.484 4.120 0.961 0.000 0.245 192 V C 2.181 178.199 176.094 -0.126 0.000 1.045 192 V CA 1.390 63.530 62.300 -0.267 0.000 1.024 192 V CB -0.420 31.089 31.823 -0.524 0.000 0.651 192 V HN 0.264 nan 8.190 nan 0.000 0.449 193 L N -0.194 120.977 121.223 -0.086 0.000 2.083 193 L HA -0.221 4.695 4.340 0.961 0.000 0.209 193 L C 2.573 179.393 176.870 -0.083 0.000 1.083 193 L CA 1.808 56.629 54.840 -0.031 0.000 0.752 193 L CB -0.614 41.422 42.059 -0.038 0.000 0.899 193 L HN 0.321 nan 8.230 nan 0.000 0.433 194 K N -0.185 120.150 120.400 -0.108 0.000 2.057 194 K HA -0.147 4.750 4.320 0.961 0.000 0.207 194 K C 2.276 178.833 176.600 -0.072 0.000 1.049 194 K CA 1.554 57.754 56.287 -0.145 0.000 0.931 194 K CB 0.071 32.497 32.500 -0.124 0.000 0.714 194 K HN 0.120 nan 8.250 nan 0.000 0.440 195 S N 1.131 116.838 115.700 0.011 0.000 2.368 195 S HA -0.072 4.975 4.470 0.961 0.000 0.224 195 S C 1.823 176.406 174.600 -0.028 0.000 1.029 195 S CA 0.966 59.209 58.200 0.072 0.000 0.988 195 S CB -0.161 63.115 63.200 0.127 0.000 0.838 195 S HN 0.236 nan 8.310 nan 0.000 0.462 196 L N 1.042 122.213 121.223 -0.087 0.000 2.017 196 L HA -0.149 4.767 4.340 0.961 0.000 0.208 196 L C 2.699 179.507 176.870 -0.103 0.000 1.073 196 L CA 1.488 56.257 54.840 -0.118 0.000 0.745 196 L CB -0.538 41.499 42.059 -0.036 0.000 0.894 196 L HN 0.266 nan 8.230 nan 0.000 0.432 197 E N -0.242 119.897 120.200 -0.101 0.000 2.085 197 E HA -0.263 4.664 4.350 0.961 0.000 0.194 197 E C 2.081 178.619 176.600 -0.103 0.000 0.994 197 E CA 1.666 57.987 56.400 -0.131 0.000 0.801 197 E CB -0.311 29.262 29.700 -0.212 0.000 0.743 197 E HN 0.345 nan 8.360 nan 0.000 0.453 198 Y N 0.130 120.366 120.300 -0.107 0.000 2.207 198 Y HA -0.116 5.010 4.550 0.960 0.000 0.287 198 Y C 2.316 178.150 175.900 -0.110 0.000 1.156 198 Y CA 1.226 59.264 58.100 -0.104 0.000 1.182 198 Y CB -0.940 37.447 38.460 -0.123 0.000 0.979 198 Y HN 0.201 nan 8.280 nan 0.000 0.521 199 A N -0.416 122.399 122.820 -0.007 0.000 1.933 199 A HA -0.225 4.671 4.320 0.961 0.000 0.218 199 A C 2.208 179.779 177.584 -0.022 0.000 1.175 199 A CA 1.794 53.751 52.037 -0.134 0.000 0.628 199 A CB -0.640 18.030 19.000 -0.549 0.000 0.814 199 A HN 0.526 nan 8.150 nan 0.000 0.444 200 E N -0.855 119.331 120.200 -0.023 0.000 2.208 200 E HA -0.152 4.775 4.350 0.961 0.000 0.193 200 E C 1.992 178.620 176.600 0.046 0.000 0.988 200 E CA 0.446 56.864 56.400 0.029 0.000 0.828 200 E CB 0.051 29.751 29.700 0.000 0.000 0.763 200 E HN 0.340 nan 8.360 nan 0.000 0.478 201 R N 0.471 120.999 120.500 0.047 0.000 2.100 201 R HA 0.082 4.999 4.340 0.961 0.000 0.220 201 R C 1.116 177.470 176.300 0.090 0.000 1.091 201 R CA 0.584 56.721 56.100 0.061 0.000 0.986 201 R CB -0.320 30.016 30.300 0.059 0.000 0.888 201 R HN 0.057 nan 8.270 nan 0.000 0.444 202 R N 0.856 121.421 120.500 0.108 0.000 2.519 202 R HA 0.221 5.137 4.340 0.961 0.000 0.244 202 R C 1.033 177.405 176.300 0.121 0.000 1.241 202 R CA -0.471 55.693 56.100 0.108 0.000 1.120 202 R CB 0.041 30.389 30.300 0.080 0.000 1.333 202 R HN 0.070 nan 8.270 nan 0.000 0.587 203 N N -0.410 118.381 118.700 0.150 0.000 2.348 203 N HA 0.002 5.319 4.740 0.961 0.000 0.183 203 N C 1.681 177.327 175.510 0.226 0.000 1.094 203 N CA 0.263 53.427 53.050 0.190 0.000 0.885 203 N CB 0.118 38.741 38.487 0.228 0.000 1.065 203 N HN 0.075 nan 8.380 nan 0.000 0.472 204 V N 1.363 121.372 119.914 0.158 0.000 2.282 204 V HA -0.283 4.414 4.120 0.961 0.000 0.249 204 V C 2.112 178.241 176.094 0.058 0.000 1.057 204 V CA 1.608 63.926 62.300 0.029 0.000 1.032 204 V CB -0.722 30.934 31.823 -0.279 0.000 0.645 204 V HN 0.226 nan 8.190 nan 0.000 0.447 205 Y N 1.038 121.300 120.300 -0.063 0.000 2.165 205 Y HA -0.256 4.871 4.550 0.961 0.000 0.286 205 Y C 2.799 178.674 175.900 -0.041 0.000 1.155 205 Y CA 2.293 60.349 58.100 -0.073 0.000 1.164 205 Y CB -0.325 38.100 38.460 -0.057 0.000 0.978 205 Y HN 0.116 nan 8.280 nan 0.000 0.513 206 R N -0.387 120.121 120.500 0.013 0.000 2.115 206 R HA -0.104 4.813 4.340 0.961 0.000 0.226 206 R C 1.732 178.005 176.300 -0.046 0.000 1.100 206 R CA 1.502 57.565 56.100 -0.061 0.000 0.980 206 R CB -0.146 30.169 30.300 0.025 0.000 0.875 206 R HN 0.320 nan 8.270 nan 0.000 0.445 207 I N 0.158 120.756 120.570 0.047 0.000 2.400 207 I HA -0.100 4.646 4.170 0.961 0.000 0.248 207 I C 2.110 178.268 176.117 0.069 0.000 1.109 207 I CA 1.219 62.573 61.300 0.091 0.000 1.425 207 I CB -0.629 37.512 38.000 0.235 0.000 1.094 207 I HN 0.272 nan 8.210 nan 0.000 0.425 208 M N -0.421 119.204 119.600 0.042 0.000 2.466 208 M HA -0.036 5.021 4.480 0.961 0.000 0.265 208 M C 1.963 178.194 176.300 -0.116 0.000 1.122 208 M CA 0.848 56.140 55.300 -0.013 0.000 1.157 208 M CB -0.046 32.523 32.600 -0.052 0.000 1.352 208 M HN 0.266 nan 8.290 nan 0.000 0.464 209 N N 0.011 118.566 118.700 -0.241 0.000 2.426 209 N HA 0.166 5.482 4.740 0.961 0.000 0.205 209 N C 0.597 175.901 175.510 -0.343 0.000 1.040 209 N CA 1.363 54.207 53.050 -0.342 0.000 0.990 209 N CB 1.111 39.222 38.487 -0.625 0.000 1.215 209 N HN 0.290 nan 8.380 nan 0.000 0.491 210 G N -0.380 108.113 108.800 -0.512 0.000 2.350 210 G HA2 0.031 4.568 3.960 0.961 0.000 0.282 210 G HA3 0.031 4.568 3.960 0.961 0.000 0.282 210 G C -2.436 172.181 174.900 -0.472 0.000 1.314 210 G CA -0.365 44.508 45.100 -0.378 0.000 0.915 210 G HN 0.130 nan 8.290 nan 0.000 0.499 211 P HA 0.011 nan 4.420 nan 0.000 0.216 211 P C 0.542 177.669 177.300 -0.289 0.000 1.150 211 P CA 2.125 64.934 63.100 -0.486 0.000 0.843 211 P CB -0.033 31.032 31.700 -1.058 0.000 0.787 212 N N -4.775 113.741 118.700 -0.307 0.000 3.308 212 N HA 0.097 5.413 4.740 0.961 0.000 0.276 212 N C 0.387 175.779 175.510 -0.197 0.000 1.533 212 N CA -0.673 52.280 53.050 -0.161 0.000 0.878 212 N CB -0.042 38.229 38.487 -0.360 0.000 1.566 212 N HN -0.405 nan 8.380 nan 0.000 0.546 213 E N -0.301 119.856 120.200 -0.071 0.000 2.114 213 E HA -0.138 4.789 4.350 0.961 0.000 0.199 213 E C 0.762 177.332 176.600 -0.051 0.000 1.008 213 E CA 1.784 58.168 56.400 -0.026 0.000 0.810 213 E CB -0.437 29.260 29.700 -0.005 0.000 0.739 213 E HN 0.701 nan 8.360 nan 0.000 0.456 214 F N -1.302 118.636 119.950 -0.021 0.000 2.639 214 F HA 0.382 5.484 4.527 0.959 0.000 0.302 214 F C 0.432 176.215 175.800 -0.027 0.000 1.097 214 F CA -0.352 57.590 58.000 -0.097 0.000 1.294 214 F CB -0.005 38.765 39.000 -0.384 0.000 1.027 214 F HN -0.330 nan 8.300 nan 0.000 0.550 215 T N 2.869 117.359 114.554 -0.107 0.000 3.444 215 T HA 0.391 5.317 4.350 0.961 0.000 0.265 215 T C 0.133 174.790 174.700 -0.070 0.000 1.537 215 T CA -0.223 61.871 62.100 -0.010 0.000 1.530 215 T CB -0.375 68.460 68.868 -0.056 0.000 0.958 215 T HN 0.156 nan 8.240 nan 0.000 0.684 216 I N 3.057 123.615 120.570 -0.020 0.000 2.349 216 I HA 0.130 4.877 4.170 0.961 0.000 0.302 216 I C 1.356 177.468 176.117 -0.008 0.000 1.180 216 I CA -0.073 61.203 61.300 -0.039 0.000 1.405 216 I CB -0.193 37.816 38.000 0.013 0.000 1.474 216 I HN 0.355 nan 8.210 nan 0.000 0.632 217 T N 0.185 114.716 114.554 -0.038 0.000 3.228 217 T HA 0.316 5.243 4.350 0.961 0.000 0.278 217 T C 0.807 175.498 174.700 -0.015 0.000 1.014 217 T CA -0.400 61.698 62.100 -0.004 0.000 0.904 217 T CB 0.292 69.166 68.868 0.011 0.000 1.110 217 T HN 0.504 nan 8.240 nan 0.000 0.541 218 G N 1.638 110.415 108.800 -0.038 0.000 2.494 218 G HA2 0.360 4.897 3.960 0.961 0.000 0.270 218 G HA3 0.360 4.897 3.960 0.961 0.000 0.270 218 G C 1.108 176.021 174.900 0.022 0.000 1.423 218 G CA 0.128 45.210 45.100 -0.030 0.000 1.055 218 G HN 0.367 nan 8.290 nan 0.000 0.536 219 T N -1.764 112.814 114.554 0.041 0.000 3.160 219 T HA 0.024 4.951 4.350 0.961 0.000 0.257 219 T C 1.719 176.483 174.700 0.107 0.000 1.147 219 T CA 1.097 63.244 62.100 0.077 0.000 1.064 219 T CB -0.418 68.508 68.868 0.097 0.000 0.949 219 T HN 0.563 nan 8.240 nan 0.000 0.526 220 I N -1.797 118.830 120.570 0.095 0.000 4.082 220 I HA 0.340 5.087 4.170 0.961 0.000 0.337 220 I C 1.962 178.201 176.117 0.203 0.000 1.352 220 I CA -0.691 60.702 61.300 0.155 0.000 1.097 220 I CB -0.093 37.958 38.000 0.085 0.000 1.048 220 I HN 0.037 nan 8.210 nan 0.000 0.393 221 K N 0.855 121.337 120.400 0.137 0.000 2.228 221 K HA -0.190 4.706 4.320 0.961 0.000 0.205 221 K C 0.480 177.173 176.600 0.154 0.000 1.045 221 K CA 2.052 58.416 56.287 0.129 0.000 0.931 221 K CB -0.384 32.167 32.500 0.086 0.000 0.727 221 K HN 0.357 nan 8.250 nan 0.000 0.458 222 D N -0.640 119.864 120.400 0.174 0.000 2.398 222 D HA 0.011 5.227 4.640 0.961 0.000 0.210 222 D C -0.324 176.089 176.300 0.188 0.000 1.094 222 D CA -0.233 53.856 54.000 0.150 0.000 0.839 222 D CB -0.113 40.753 40.800 0.111 0.000 0.963 222 D HN 0.252 nan 8.370 nan 0.000 0.506 223 W N 2.870 124.216 121.300 0.076 0.000 2.385 223 W HA 0.113 5.348 4.660 0.959 0.000 0.336 223 W C -0.200 176.364 176.519 0.074 0.000 1.351 223 W CA 0.707 58.102 57.345 0.085 0.000 1.295 223 W CB 0.387 29.916 29.460 0.116 0.000 1.239 223 W HN -0.245 nan 8.180 nan 0.000 0.565 224 D N 6.297 126.315 120.400 -0.636 0.000 2.688 224 D HA 0.095 5.311 4.640 0.961 0.000 0.210 224 D C -0.622 175.257 176.300 -0.703 0.000 1.333 224 D CA -0.487 53.150 54.000 -0.604 0.000 0.920 224 D CB 0.528 41.192 40.800 -0.226 0.000 1.554 224 D HN 0.363 nan 8.370 nan 0.000 0.579 225 I N 0.832 120.918 120.570 -0.807 0.000 3.658 225 I HA 0.294 5.041 4.170 0.961 0.000 0.328 225 I C 1.327 177.286 176.117 -0.263 0.000 1.567 225 I CA -0.379 60.626 61.300 -0.492 0.000 1.078 225 I CB 0.404 38.113 38.000 -0.486 0.000 1.267 225 I HN 0.073 nan 8.210 nan 0.000 0.495 226 T N 1.492 115.917 114.554 -0.215 0.000 2.778 226 T HA -0.187 4.740 4.350 0.961 0.000 0.269 226 T C 1.489 176.141 174.700 -0.081 0.000 1.050 226 T CA 2.237 64.271 62.100 -0.110 0.000 1.137 226 T CB -0.389 68.433 68.868 -0.077 0.000 0.860 226 T HN 0.736 nan 8.240 nan 0.000 0.468 227 D N 0.669 121.013 120.400 -0.093 0.000 2.349 227 D HA -0.054 5.162 4.640 0.961 0.000 0.224 227 D C 1.572 177.835 176.300 -0.061 0.000 1.029 227 D CA 0.484 54.444 54.000 -0.067 0.000 0.879 227 D CB 0.044 40.805 40.800 -0.065 0.000 0.906 227 D HN 0.325 nan 8.370 nan 0.000 0.528 228 K N 0.782 121.139 120.400 -0.071 0.000 2.287 228 K HA 0.137 5.033 4.320 0.961 0.000 0.199 228 K C 2.475 179.055 176.600 -0.033 0.000 1.061 228 K CA 0.262 56.517 56.287 -0.054 0.000 0.976 228 K CB 0.123 32.587 32.500 -0.060 0.000 0.898 228 K HN 0.264 nan 8.250 nan 0.000 0.492 229 I N 1.109 121.663 120.570 -0.027 0.000 2.530 229 I HA -0.220 4.527 4.170 0.961 0.000 0.257 229 I C 2.209 178.325 176.117 -0.001 0.000 1.179 229 I CA 1.506 62.806 61.300 -0.000 0.000 1.440 229 I CB -0.795 37.215 38.000 0.015 0.000 1.087 229 I HN -0.031 nan 8.210 nan 0.000 0.440 230 S N 1.908 117.599 115.700 -0.015 0.000 2.469 230 S HA 0.014 5.061 4.470 0.961 0.000 0.238 230 S C 2.057 176.648 174.600 -0.014 0.000 0.998 230 S CA 0.647 58.837 58.200 -0.016 0.000 0.957 230 S CB -0.497 62.689 63.200 -0.024 0.000 0.764 230 S HN 0.606 nan 8.310 nan 0.000 0.514 231 A N 1.059 123.869 122.820 -0.016 0.000 2.209 231 A HA 0.301 5.198 4.320 0.961 0.000 0.212 231 A C 0.781 178.357 177.584 -0.013 0.000 1.158 231 A CA 0.117 52.142 52.037 -0.020 0.000 0.742 231 A CB -0.460 18.523 19.000 -0.029 0.000 0.790 231 A HN 0.525 nan 8.150 nan 0.000 0.472 232 I N 0.240 120.811 120.570 0.001 0.000 2.436 232 I HA 0.185 4.932 4.170 0.961 0.000 0.289 232 I C 0.560 176.683 176.117 0.011 0.000 1.083 232 I CA 0.341 61.649 61.300 0.014 0.000 1.372 232 I CB 0.969 38.991 38.000 0.036 0.000 1.408 232 I HN 0.021 nan 8.210 nan 0.000 0.516 233 K N 5.215 125.618 120.400 0.005 0.000 2.374 233 K HA 0.330 5.227 4.320 0.961 0.000 0.202 233 K C 0.424 177.026 176.600 0.003 0.000 1.040 233 K CA -0.042 56.246 56.287 0.002 0.000 1.085 233 K CB 0.171 32.666 32.500 -0.008 0.000 0.873 233 K HN 0.663 nan 8.250 nan 0.000 0.539 234 I N -1.756 118.818 120.570 0.007 0.000 2.834 234 I HA 0.432 5.179 4.170 0.961 0.000 0.305 234 I C -2.203 173.920 176.117 0.010 0.000 1.008 234 I CA -2.652 58.644 61.300 -0.007 0.000 1.273 234 I CB 0.534 38.528 38.000 -0.011 0.000 1.432 234 I HN -0.220 nan 8.210 nan 0.000 0.557 235 P HA 0.090 nan 4.420 nan 0.000 0.262 235 P C -1.045 176.409 177.300 0.257 0.000 1.182 235 P CA 0.433 63.506 63.100 -0.046 0.000 0.761 235 P CB 0.459 31.773 31.700 -0.644 0.000 0.795 236 T N 3.840 118.540 114.554 0.243 0.000 2.886 236 T HA 0.515 5.442 4.350 0.961 0.000 0.292 236 T C -1.038 173.555 174.700 -0.178 0.000 1.012 236 T CA -0.409 61.757 62.100 0.110 0.000 0.982 236 T CB 0.930 69.846 68.868 0.078 0.000 1.018 236 T HN 0.111 nan 8.240 nan 0.000 0.451 237 L N 4.371 125.283 121.223 -0.520 0.000 2.343 237 L HA 0.700 5.617 4.340 0.961 0.000 0.278 237 L C -1.458 175.247 176.870 -0.275 0.000 0.996 237 L CA -0.548 53.894 54.840 -0.662 0.000 0.831 237 L CB 0.649 41.902 42.059 -1.344 0.000 1.232 237 L HN 0.641 nan 8.230 nan 0.000 0.413 238 I N 4.552 125.041 120.570 -0.136 0.000 2.378 238 I HA 0.518 5.265 4.170 0.961 0.000 0.291 238 I C 0.127 176.262 176.117 0.030 0.000 0.992 238 I CA -0.320 60.965 61.300 -0.024 0.000 1.154 238 I CB 1.952 39.960 38.000 0.013 0.000 1.315 238 I HN 0.740 nan 8.210 nan 0.000 0.448 239 T N 3.455 118.077 114.554 0.113 0.000 2.924 239 T HA 0.840 5.767 4.350 0.961 0.000 0.291 239 T C -0.852 174.000 174.700 0.253 0.000 1.045 239 T CA -0.824 61.430 62.100 0.256 0.000 1.015 239 T CB 2.241 71.352 68.868 0.405 0.000 1.103 239 T HN 0.426 nan 8.240 nan 0.000 0.496 240 V N 0.427 120.533 119.914 0.320 0.000 3.098 240 V HA 0.763 5.460 4.120 0.961 0.000 0.294 240 V C -0.051 176.214 176.094 0.284 0.000 1.351 240 V CA -0.092 62.354 62.300 0.244 0.000 0.999 240 V CB 1.920 33.834 31.823 0.151 0.000 1.104 240 V HN 1.473 nan 8.190 nan 0.000 0.438 241 G N 1.960 110.894 108.800 0.223 0.000 2.448 241 G HA2 0.426 4.963 3.960 0.961 0.000 0.285 241 G HA3 0.426 4.963 3.960 0.961 0.000 0.285 241 G C 0.391 175.366 174.900 0.126 0.000 1.176 241 G CA 0.462 45.693 45.100 0.218 0.000 0.852 241 G HN 1.081 nan 8.290 nan 0.000 0.530 242 E N 0.504 120.747 120.200 0.072 0.000 2.070 242 E HA -0.208 4.719 4.350 0.961 0.000 0.197 242 E C 0.642 177.095 176.600 -0.246 0.000 1.004 242 E CA 1.419 57.724 56.400 -0.158 0.000 0.805 242 E CB -0.117 29.391 29.700 -0.320 0.000 0.744 242 E HN 0.661 nan 8.360 nan 0.000 0.451 243 Y N 0.705 121.058 120.300 0.089 0.000 2.571 243 Y HA 0.177 5.297 4.550 0.951 0.000 0.275 243 Y C 0.183 176.179 175.900 0.160 0.000 1.179 243 Y CA -0.553 57.628 58.100 0.136 0.000 1.242 243 Y CB 0.236 38.747 38.460 0.084 0.000 1.126 243 Y HN -0.081 nan 8.280 nan 0.000 0.524 244 D N 2.226 122.733 120.400 0.178 0.000 2.533 244 D HA -0.110 5.107 4.640 0.961 0.000 0.236 244 D C 1.173 177.459 176.300 -0.024 0.000 1.137 244 D CA 0.412 54.469 54.000 0.095 0.000 0.867 244 D CB 0.911 41.767 40.800 0.093 0.000 1.170 244 D HN 0.643 nan 8.370 nan 0.000 0.474 245 E N 1.559 121.707 120.200 -0.088 0.000 2.265 245 E HA -0.119 4.808 4.350 0.961 0.000 0.196 245 E C 0.496 177.040 176.600 -0.093 0.000 0.996 245 E CA 0.545 56.897 56.400 -0.079 0.000 0.832 245 E CB 0.103 29.849 29.700 0.076 0.000 0.756 245 E HN 0.109 nan 8.360 nan 0.000 0.491 246 V N 3.591 123.391 119.914 -0.191 0.000 2.217 246 V HA 0.071 4.768 4.120 0.961 0.000 0.264 246 V C 0.373 176.457 176.094 -0.017 0.000 1.107 246 V CA -0.207 62.043 62.300 -0.084 0.000 0.913 246 V CB -0.050 31.720 31.823 -0.089 0.000 1.153 246 V HN 0.349 nan 8.190 nan 0.000 0.469 247 T N 2.633 117.181 114.554 -0.010 0.000 2.848 247 T HA 0.019 4.946 4.350 0.961 0.000 0.340 247 T C -0.748 173.967 174.700 0.025 0.000 1.091 247 T CA -0.342 61.759 62.100 0.001 0.000 1.123 247 T CB 0.547 69.410 68.868 -0.009 0.000 1.042 247 T HN 0.453 nan 8.240 nan 0.000 0.544 248 P HA -0.087 nan 4.420 nan 0.000 0.225 248 P C 0.954 178.271 177.300 0.028 0.000 1.148 248 P CA 1.110 64.225 63.100 0.026 0.000 0.779 248 P CB -0.201 31.500 31.700 0.002 0.000 0.780 249 N N -0.169 118.546 118.700 0.023 0.000 2.188 249 N HA -0.072 5.245 4.740 0.961 0.000 0.184 249 N C 1.719 177.255 175.510 0.044 0.000 1.018 249 N CA 0.593 53.661 53.050 0.029 0.000 0.858 249 N CB -0.381 38.119 38.487 0.023 0.000 0.989 249 N HN -0.014 nan 8.380 nan 0.000 0.426 250 V N 1.473 121.417 119.914 0.049 0.000 2.427 250 V HA -0.149 4.548 4.120 0.961 0.000 0.248 250 V C 2.433 178.573 176.094 0.076 0.000 1.051 250 V CA 1.715 64.053 62.300 0.064 0.000 1.048 250 V CB -0.778 31.088 31.823 0.072 0.000 0.666 250 V HN 0.315 nan 8.190 nan 0.000 0.456 251 A N 0.496 123.362 122.820 0.076 0.000 1.902 251 A HA -0.237 4.659 4.320 0.961 0.000 0.217 251 A C 2.433 180.075 177.584 0.098 0.000 1.181 251 A CA 1.868 53.957 52.037 0.086 0.000 0.623 251 A CB -0.609 18.437 19.000 0.076 0.000 0.818 251 A HN 0.454 nan 8.150 nan 0.000 0.443 252 R N 0.116 120.668 120.500 0.087 0.000 2.103 252 R HA -0.140 4.777 4.340 0.961 0.000 0.242 252 R C 1.830 178.199 176.300 0.115 0.000 1.142 252 R CA 2.121 58.291 56.100 0.118 0.000 0.960 252 R CB -0.680 29.669 30.300 0.081 0.000 0.858 252 R HN 0.309 nan 8.270 nan 0.000 0.439 253 V N 1.573 121.534 119.914 0.078 0.000 2.332 253 V HA -0.259 4.438 4.120 0.961 0.000 0.248 253 V C 2.467 178.595 176.094 0.058 0.000 1.055 253 V CA 1.954 64.287 62.300 0.054 0.000 1.038 253 V CB -0.359 31.491 31.823 0.044 0.000 0.651 253 V HN 0.317 nan 8.190 nan 0.000 0.450 254 I N -0.707 119.914 120.570 0.085 0.000 2.202 254 I HA -0.258 4.489 4.170 0.961 0.000 0.242 254 I C 2.545 178.727 176.117 0.109 0.000 1.091 254 I CA 1.943 63.297 61.300 0.089 0.000 1.368 254 I CB -0.765 37.298 38.000 0.104 0.000 1.058 254 I HN 0.417 nan 8.210 nan 0.000 0.410 255 H N 1.566 120.651 119.070 0.026 0.000 2.353 255 H HA -0.215 4.923 4.556 0.971 0.000 0.298 255 H C 2.062 177.400 175.328 0.016 0.000 1.103 255 H CA 1.980 58.040 56.048 0.020 0.000 1.293 255 H CB 0.168 29.940 29.762 0.018 0.000 1.372 255 H HN 0.410 nan 8.280 nan 0.000 0.501 256 E N 0.180 120.320 120.200 -0.100 0.000 2.058 256 E HA -0.185 4.742 4.350 0.961 0.000 0.194 256 E C 2.327 178.856 176.600 -0.118 0.000 0.997 256 E CA 1.234 57.538 56.400 -0.162 0.000 0.801 256 E CB 0.094 29.759 29.700 -0.060 0.000 0.746 256 E HN 0.255 nan 8.360 nan 0.000 0.450 257 K N 0.273 120.640 120.400 -0.054 0.000 2.103 257 K HA -0.029 4.868 4.320 0.961 0.000 0.204 257 K C 0.335 176.916 176.600 -0.031 0.000 1.052 257 K CA 0.554 56.819 56.287 -0.036 0.000 0.945 257 K CB 0.084 32.574 32.500 -0.016 0.000 0.722 257 K HN -0.005 nan 8.250 nan 0.000 0.443 258 I N 1.491 122.050 120.570 -0.019 0.000 2.269 258 I HA 0.152 4.899 4.170 0.961 0.000 0.293 258 I C -0.160 175.948 176.117 -0.015 0.000 1.106 258 I CA -0.646 60.656 61.300 0.003 0.000 1.248 258 I CB 0.331 38.357 38.000 0.043 0.000 1.444 258 I HN -0.013 nan 8.210 nan 0.000 0.497 259 A N 4.664 127.471 122.820 -0.021 0.000 2.531 259 A HA 0.454 5.350 4.320 0.961 0.000 0.236 259 A C 1.560 179.154 177.584 0.016 0.000 1.062 259 A CA 0.484 52.508 52.037 -0.022 0.000 0.760 259 A CB -0.396 18.595 19.000 -0.016 0.000 0.995 259 A HN 1.318 nan 8.150 nan 0.000 0.501 260 G N 1.040 109.858 108.800 0.029 0.000 2.189 260 G HA2 -0.235 4.302 3.960 0.961 0.000 0.267 260 G HA3 -0.235 4.302 3.960 0.961 0.000 0.267 260 G C 0.711 175.683 174.900 0.120 0.000 0.975 260 G CA 1.218 46.363 45.100 0.075 0.000 0.644 260 G HN 2.205 nan 8.290 nan 0.000 0.537 261 S N -0.268 115.508 115.700 0.126 0.000 2.589 261 S HA 0.579 5.626 4.470 0.961 0.000 0.265 261 S C -0.015 174.726 174.600 0.235 0.000 1.342 261 S CA 0.037 58.341 58.200 0.173 0.000 1.005 261 S CB 1.694 65.009 63.200 0.192 0.000 0.909 261 S HN 0.495 nan 8.310 nan 0.000 0.555 262 E N 0.017 120.277 120.200 0.099 0.000 2.195 262 E HA 0.561 5.487 4.350 0.961 0.000 0.271 262 E C -1.359 175.148 176.600 -0.155 0.000 0.923 262 E CA -0.877 55.520 56.400 -0.005 0.000 0.790 262 E CB 1.793 31.483 29.700 -0.018 0.000 1.155 262 E HN 0.470 nan 8.360 nan 0.000 0.402 263 L N 2.823 123.849 121.223 -0.329 0.000 2.349 263 L HA 0.339 5.256 4.340 0.961 0.000 0.278 263 L C -1.474 175.302 176.870 -0.156 0.000 0.996 263 L CA -0.432 54.208 54.840 -0.332 0.000 0.825 263 L CB 1.292 42.940 42.059 -0.684 0.000 1.243 263 L HN 0.559 nan 8.230 nan 0.000 0.412 264 H N 4.850 123.829 119.070 -0.152 0.000 2.658 264 H HA 0.535 5.651 4.556 0.934 0.000 0.337 264 H C -1.648 173.624 175.328 -0.094 0.000 1.009 264 H CA -0.478 55.472 56.048 -0.164 0.000 1.231 264 H CB 2.046 31.681 29.762 -0.211 0.000 1.508 264 H HN 0.455 nan 8.280 nan 0.000 0.517 265 V N 7.247 126.988 119.914 -0.288 0.000 2.333 265 V HA 0.142 4.839 4.120 0.961 0.000 0.274 265 V C -0.115 175.916 176.094 -0.104 0.000 1.028 265 V CA -0.534 61.719 62.300 -0.078 0.000 0.851 265 V CB 0.369 32.127 31.823 -0.107 0.000 1.000 265 V HN 0.527 nan 8.190 nan 0.000 0.456 266 F N 5.431 125.450 119.950 0.116 0.000 2.466 266 F HA 0.356 4.928 4.527 0.076 0.000 0.363 266 F C 1.222 177.068 175.800 0.078 0.000 1.109 266 F CA -0.247 57.843 58.000 0.150 0.000 1.161 266 F CB 0.310 39.422 39.000 0.186 0.000 1.117 266 F HN 0.353 nan 8.300 nan 0.000 0.539 267 R N 3.245 123.830 120.500 0.141 0.000 2.590 267 R HA 0.019 4.935 4.340 0.961 0.000 0.274 267 R C 0.438 176.856 176.300 0.198 0.000 1.061 267 R CA 0.067 56.231 56.100 0.107 0.000 1.081 267 R CB 0.068 30.396 30.300 0.047 0.000 0.984 267 R HN 0.744 nan 8.270 nan 0.000 0.448 268 D N -0.898 119.651 120.400 0.248 0.000 3.012 268 D HA -0.187 5.030 4.640 0.961 0.000 0.222 268 D C -0.337 176.141 176.300 0.297 0.000 1.167 268 D CA 0.903 55.103 54.000 0.333 0.000 0.854 268 D CB -1.601 39.317 40.800 0.197 0.000 1.107 268 D HN 0.423 nan 8.370 nan 0.000 0.421 269 C N -0.295 119.203 119.300 0.330 0.000 2.913 269 C HA 0.742 5.779 4.460 0.961 0.000 0.322 269 C C 1.349 176.503 174.990 0.273 0.000 1.292 269 C CA 0.141 59.303 59.018 0.239 0.000 1.649 269 C CB 2.084 29.948 27.740 0.206 0.000 2.139 269 C HN 0.467 nan 8.230 nan 0.000 0.475 270 S N 0.077 115.873 115.700 0.160 0.000 4.355 270 S HA 0.240 5.287 4.470 0.961 0.000 0.201 270 S C 1.049 175.742 174.600 0.155 0.000 1.044 270 S CA 0.281 58.584 58.200 0.172 0.000 1.777 270 S CB -0.354 62.905 63.200 0.099 0.000 0.797 270 S HN 0.818 nan 8.310 nan 0.000 0.774 271 H N 0.823 119.880 119.070 -0.022 0.000 2.355 271 H HA 0.421 5.551 4.556 0.958 0.000 0.303 271 H C 0.732 175.999 175.328 -0.101 0.000 1.061 271 H CA 1.039 57.058 56.048 -0.048 0.000 1.368 271 H CB -0.475 29.248 29.762 -0.066 0.000 1.412 271 H HN 0.354 nan 8.280 nan 0.000 0.523 272 L N 2.473 123.619 121.223 -0.129 0.000 2.727 272 L HA 0.088 5.005 4.340 0.961 0.000 0.237 272 L C 1.481 178.230 176.870 -0.200 0.000 1.370 272 L CA 0.336 55.069 54.840 -0.177 0.000 1.248 272 L CB -0.217 41.767 42.059 -0.125 0.000 1.556 272 L HN 0.371 nan 8.230 nan 0.000 0.420 273 T N -2.607 111.752 114.554 -0.325 0.000 2.849 273 T HA -0.230 4.697 4.350 0.961 0.000 0.270 273 T C 1.555 175.853 174.700 -0.670 0.000 1.066 273 T CA 1.184 63.005 62.100 -0.464 0.000 1.130 273 T CB -0.232 68.261 68.868 -0.625 0.000 0.864 273 T HN 0.430 nan 8.240 nan 0.000 0.481 274 M N -1.292 117.734 119.600 -0.956 0.000 2.549 274 M HA 0.291 5.348 4.480 0.961 0.000 0.260 274 M C 1.301 177.138 176.300 -0.771 0.000 1.076 274 M CA 0.721 55.364 55.300 -1.095 0.000 1.090 274 M CB -0.927 30.942 32.600 -1.218 0.000 1.418 274 M HN 0.375 nan 8.290 nan 0.000 0.486 275 W N 0.294 121.417 121.300 -0.295 0.000 2.893 275 W HA 0.218 5.462 4.660 0.973 0.000 0.253 275 W C 2.119 178.550 176.519 -0.148 0.000 1.171 275 W CA -0.234 56.996 57.345 -0.191 0.000 1.480 275 W CB 0.086 29.420 29.460 -0.210 0.000 0.963 275 W HN 0.113 nan 8.180 nan 0.000 0.637 276 E N -0.027 120.195 120.200 0.037 0.000 2.150 276 E HA -0.175 4.752 4.350 0.961 0.000 0.193 276 E C 0.289 176.907 176.600 0.030 0.000 0.985 276 E CA 1.161 57.573 56.400 0.020 0.000 0.814 276 E CB 0.021 29.715 29.700 -0.008 0.000 0.752 276 E HN -0.063 nan 8.360 nan 0.000 0.466 277 D N -0.713 119.677 120.400 -0.016 0.000 2.879 277 D HA 0.093 5.310 4.640 0.961 0.000 0.351 277 D C 0.616 176.925 176.300 0.015 0.000 1.239 277 D CA -0.200 53.828 54.000 0.047 0.000 0.771 277 D CB 0.044 40.937 40.800 0.155 0.000 1.176 277 D HN -0.094 nan 8.370 nan 0.000 0.496 278 R N 0.704 121.189 120.500 -0.025 0.000 2.115 278 R HA -0.204 4.712 4.340 0.961 0.000 0.239 278 R C 1.731 178.037 176.300 0.010 0.000 1.133 278 R CA 2.117 58.177 56.100 -0.067 0.000 0.935 278 R CB 0.058 30.306 30.300 -0.086 0.000 0.853 278 R HN 0.335 nan 8.270 nan 0.000 0.433 279 E N -1.207 119.012 120.200 0.032 0.000 2.110 279 E HA -0.138 4.789 4.350 0.961 0.000 0.193 279 E C 1.796 178.435 176.600 0.065 0.000 0.988 279 E CA 1.339 57.762 56.400 0.039 0.000 0.804 279 E CB -0.248 29.475 29.700 0.039 0.000 0.745 279 E HN 0.584 nan 8.360 nan 0.000 0.458 280 G N -0.292 108.580 108.800 0.121 0.000 2.403 280 G HA2 -0.276 4.261 3.960 0.961 0.000 0.216 280 G HA3 -0.276 4.261 3.960 0.961 0.000 0.216 280 G C 1.335 176.383 174.900 0.247 0.000 1.154 280 G CA 0.700 45.912 45.100 0.187 0.000 0.784 280 G HN 0.370 nan 8.290 nan 0.000 0.538 281 Y N 1.673 122.014 120.300 0.068 0.000 2.133 281 Y HA -0.098 4.990 4.550 0.897 0.000 0.287 281 Y C 2.576 178.450 175.900 -0.043 0.000 1.134 281 Y CA 2.171 60.231 58.100 -0.066 0.000 1.133 281 Y CB -0.430 37.822 38.460 -0.347 0.000 0.987 281 Y HN 0.264 nan 8.280 nan 0.000 0.502 282 N N -0.149 118.542 118.700 -0.015 0.000 2.166 282 N HA -0.189 5.128 4.740 0.961 0.000 0.186 282 N C 1.859 177.302 175.510 -0.111 0.000 1.019 282 N CA 1.151 54.150 53.050 -0.085 0.000 0.856 282 N CB -0.185 38.293 38.487 -0.015 0.000 0.993 282 N HN 0.305 nan 8.380 nan 0.000 0.426 283 K N 0.886 121.249 120.400 -0.062 0.000 2.057 283 K HA -0.118 4.779 4.320 0.961 0.000 0.206 283 K C 1.999 178.544 176.600 -0.090 0.000 1.050 283 K CA 0.780 57.032 56.287 -0.059 0.000 0.935 283 K CB -0.099 32.386 32.500 -0.025 0.000 0.715 283 K HN 0.044 nan 8.250 nan 0.000 0.439 284 L N 1.222 122.373 121.223 -0.119 0.000 2.017 284 L HA -0.158 4.759 4.340 0.961 0.000 0.208 284 L C 1.956 178.736 176.870 -0.150 0.000 1.073 284 L CA 1.507 56.249 54.840 -0.163 0.000 0.745 284 L CB -0.480 41.441 42.059 -0.231 0.000 0.894 284 L HN 0.167 nan 8.230 nan 0.000 0.432 285 L N -1.046 120.030 121.223 -0.245 0.000 2.056 285 L HA -0.139 4.778 4.340 0.961 0.000 0.207 285 L C 2.792 179.606 176.870 -0.094 0.000 1.078 285 L CA 1.906 56.636 54.840 -0.183 0.000 0.749 285 L CB -1.130 40.740 42.059 -0.315 0.000 0.901 285 L HN 0.397 nan 8.230 nan 0.000 0.433 286 S N -0.683 114.941 115.700 -0.127 0.000 2.359 286 S HA -0.215 4.832 4.470 0.961 0.000 0.224 286 S C 1.758 176.291 174.600 -0.111 0.000 1.035 286 S CA 1.673 59.797 58.200 -0.127 0.000 1.018 286 S CB -0.271 62.867 63.200 -0.103 0.000 0.876 286 S HN 0.455 nan 8.310 nan 0.000 0.448 287 D N 0.284 120.643 120.400 -0.069 0.000 2.117 287 D HA -0.077 5.140 4.640 0.961 0.000 0.197 287 D C 1.564 177.849 176.300 -0.024 0.000 0.987 287 D CA 0.950 54.919 54.000 -0.052 0.000 0.829 287 D CB -0.560 40.221 40.800 -0.032 0.000 0.961 287 D HN 0.493 nan 8.370 nan 0.000 0.460 288 F N 1.846 121.728 119.950 -0.115 0.000 2.046 288 F HA -0.210 4.896 4.527 0.965 0.000 0.297 288 F C 2.104 177.872 175.800 -0.053 0.000 1.123 288 F CA 1.148 59.129 58.000 -0.032 0.000 1.199 288 F CB -0.312 38.668 39.000 -0.033 0.000 0.972 288 F HN -0.177 nan 8.300 nan 0.000 0.474 289 I N 0.383 120.732 120.570 -0.367 0.000 2.118 289 I HA -0.299 4.448 4.170 0.961 0.000 0.241 289 I C 2.403 178.185 176.117 -0.557 0.000 1.070 289 I CA 1.399 62.177 61.300 -0.871 0.000 1.327 289 I CB -1.736 35.740 38.000 -0.874 0.000 1.034 289 I HN 0.208 nan 8.210 nan 0.000 0.405 290 L N 0.723 121.747 121.223 -0.332 0.000 2.353 290 L HA -0.168 4.748 4.340 0.961 0.000 0.220 290 L C 2.109 178.869 176.870 -0.184 0.000 1.133 290 L CA 1.507 56.223 54.840 -0.207 0.000 0.798 290 L CB -0.885 41.083 42.059 -0.152 0.000 0.922 290 L HN 0.417 nan 8.230 nan 0.000 0.445 291 K N -2.688 117.558 120.400 -0.256 0.000 2.387 291 K HA 0.088 4.985 4.320 0.961 0.000 0.198 291 K C 0.552 176.838 176.600 -0.523 0.000 1.022 291 K CA 0.406 56.490 56.287 -0.339 0.000 1.128 291 K CB 0.077 32.358 32.500 -0.365 0.000 0.853 291 K HN 0.219 nan 8.250 nan 0.000 0.523 292 H N 0.303 119.289 119.070 -0.140 0.000 2.665 292 H HA 0.200 5.330 4.556 0.957 0.000 0.248 292 H C -0.306 175.082 175.328 0.099 0.000 1.175 292 H CA -0.686 55.329 56.048 -0.055 0.000 0.952 292 H CB 0.422 30.093 29.762 -0.151 0.000 1.883 292 H HN 0.054 nan 8.280 nan 0.000 0.623 293 L N 0.000 121.309 121.223 0.143 0.000 2.949 293 L HA 0.000 4.917 4.340 0.961 0.000 0.249 293 L CA 0.000 54.922 54.840 0.137 0.000 0.813 293 L CB 0.000 42.089 42.059 0.050 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502