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 1u2v_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYHSFLVEPI SCHAWNKDRT QIAICPNNHE VHIYEKSGNK WVQVHELKEH DATA SEQUENCE NGQVTGVDWA PDSNRIVTCG TDRNAYVWTL KGRTWKPTLV ILRINRAARC DATA SEQUENCE VRWAPNEKKF AVGSGSRVIS ICYFEQENDW WVCKHIKKPI RSTVLSLDWH DATA SEQUENCE PNSVLLAAGS CDFKCRIFSA YIKEVEERPA PTPWGSKMPF GELMFESSSS DATA SEQUENCE CGWVHGVCFS ANGSRVAWVS HDSTVCLADA DKKMAVATLA SETLPLLAVT DATA SEQUENCE FITESSLVAA GHDCFPVLFT YDSAAGKLSF GGRLDVPXXX XXRGLTARER DATA SEQUENCE FQNLDKKAXX XXXXXXXAGL DSLHKNSVSQ ISVLSGGKAK CSQFCTTGMD DATA SEQUENCE GGMSIWDVRS LESALKDLKI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.462 177.584 -0.203 0.000 1.274 2 A CA 0.000 51.893 52.037 -0.240 0.000 0.836 2 A CB 0.000 18.901 19.000 -0.165 0.000 0.831 3 Y N 2.134 122.275 120.300 -0.264 0.000 2.387 3 Y HA 0.760 5.311 4.550 0.002 0.000 0.330 3 Y C -0.177 175.656 175.900 -0.111 0.000 1.133 3 Y CA -0.185 57.771 58.100 -0.239 0.000 1.152 3 Y CB 1.305 39.592 38.460 -0.288 0.000 1.215 3 Y HN 0.861 nan 8.280 nan 0.000 0.466 4 H N 2.328 120.949 119.070 -0.748 0.000 2.865 4 H HA 0.405 4.962 4.556 0.001 0.000 0.362 4 H C -1.556 173.178 175.328 -0.991 0.000 1.114 4 H CA -0.623 55.028 56.048 -0.662 0.000 1.208 4 H CB 1.776 31.174 29.762 -0.607 0.000 1.727 4 H HN 0.537 nan 8.280 nan 0.000 0.534 5 S N 4.974 119.882 115.700 -1.320 0.000 2.420 5 S HA 0.220 4.691 4.470 0.002 0.000 0.313 5 S C 0.219 174.211 174.600 -1.013 0.000 1.079 5 S CA -0.567 57.098 58.200 -0.893 0.000 1.104 5 S CB -0.188 62.811 63.200 -0.335 0.000 0.969 5 S HN 0.624 nan 8.310 nan 0.000 0.471 6 F N 4.650 124.251 119.950 -0.582 0.000 2.416 6 F HA 0.317 4.844 4.527 0.001 0.000 0.296 6 F C 0.800 176.466 175.800 -0.223 0.000 1.099 6 F CA 0.171 57.911 58.000 -0.434 0.000 1.427 6 F CB 0.286 38.991 39.000 -0.491 0.000 1.079 6 F HN 0.617 nan 8.300 nan 0.000 0.536 7 L N -4.348 116.868 121.223 -0.012 0.000 3.064 7 L HA 0.388 4.729 4.340 0.002 0.000 0.282 7 L C 0.150 177.022 176.870 0.004 0.000 1.045 7 L CA -0.899 53.949 54.840 0.014 0.000 0.986 7 L CB 1.411 43.496 42.059 0.043 0.000 1.571 7 L HN -0.311 nan 8.230 nan 0.000 0.377 8 V N -3.797 116.129 119.914 0.019 0.000 3.661 8 V HA 0.414 4.535 4.120 0.002 0.000 0.271 8 V C 0.710 176.824 176.094 0.033 0.000 1.315 8 V CA 0.199 62.517 62.300 0.029 0.000 1.072 8 V CB -0.296 31.543 31.823 0.026 0.000 0.830 8 V HN 0.732 nan 8.190 nan 0.000 0.443 9 E N 1.337 121.551 120.200 0.024 0.000 2.330 9 E HA 0.397 4.748 4.350 0.002 0.000 0.256 9 E C -2.609 174.002 176.600 0.019 0.000 1.146 9 E CA -2.359 54.052 56.400 0.019 0.000 0.945 9 E CB 0.411 30.115 29.700 0.006 0.000 1.182 9 E HN 0.210 nan 8.360 nan 0.000 0.480 10 P HA 0.030 nan 4.420 nan 0.000 0.269 10 P C -0.659 176.636 177.300 -0.007 0.000 1.215 10 P CA 0.479 63.587 63.100 0.012 0.000 0.780 10 P CB 0.397 32.102 31.700 0.007 0.000 0.898 11 I N 2.101 122.672 120.570 0.001 0.000 2.306 11 I HA 0.058 4.229 4.170 0.002 0.000 0.288 11 I C 1.177 177.288 176.117 -0.011 0.000 1.036 11 I CA 0.151 61.438 61.300 -0.021 0.000 1.221 11 I CB 0.684 38.683 38.000 -0.001 0.000 1.385 11 I HN 0.338 nan 8.210 nan 0.000 0.472 12 S N 4.337 120.014 115.700 -0.038 0.000 2.382 12 S HA -0.088 4.383 4.470 0.002 0.000 0.228 12 S C 0.473 175.058 174.600 -0.026 0.000 1.027 12 S CA 0.547 58.726 58.200 -0.035 0.000 0.991 12 S CB -0.199 62.967 63.200 -0.057 0.000 0.823 12 S HN 0.848 nan 8.310 nan 0.000 0.469 13 C N 0.335 119.619 119.300 -0.028 0.000 3.303 13 C HA 0.740 5.201 4.460 0.002 0.000 0.340 13 C C -0.839 174.152 174.990 0.001 0.000 1.274 13 C CA -1.227 57.777 59.018 -0.023 0.000 1.234 13 C CB 1.127 28.825 27.740 -0.071 0.000 1.532 13 C HN 0.630 nan 8.230 nan 0.000 0.483 14 H N 0.699 119.753 119.070 -0.026 0.000 2.960 14 H HA 0.893 5.450 4.556 0.001 0.000 0.338 14 H C -1.098 174.254 175.328 0.040 0.000 1.261 14 H CA -0.238 55.778 56.048 -0.054 0.000 1.136 14 H CB 1.665 31.381 29.762 -0.077 0.000 1.875 14 H HN 1.920 nan 8.280 nan 0.000 0.550 15 A N 0.883 123.789 122.820 0.143 0.000 2.532 15 A HA 0.456 4.777 4.320 0.002 0.000 0.296 15 A C -2.321 175.491 177.584 0.379 0.000 1.058 15 A CA -0.771 51.435 52.037 0.282 0.000 0.729 15 A CB 0.912 20.067 19.000 0.259 0.000 1.285 15 A HN 0.544 nan 8.150 nan 0.000 0.396 16 W N 2.145 123.654 121.300 0.348 0.000 2.570 16 W HA 0.533 5.194 4.660 0.002 0.000 0.337 16 W C 0.631 177.056 176.519 -0.156 0.000 1.067 16 W CA -0.141 57.294 57.345 0.149 0.000 1.229 16 W CB 1.276 30.815 29.460 0.132 0.000 1.355 16 W HN 0.892 nan 8.180 nan 0.000 0.555 17 N N 1.004 119.414 118.700 -0.484 0.000 2.322 17 N HA 0.081 4.821 4.740 0.002 0.000 0.270 17 N C 0.957 176.258 175.510 -0.348 0.000 1.286 17 N CA -0.265 52.121 53.050 -1.107 0.000 0.948 17 N CB 0.252 37.880 38.487 -1.432 0.000 1.164 17 N HN 0.529 nan 8.380 nan 0.000 0.551 18 K N -0.981 119.241 120.400 -0.297 0.000 2.032 18 K HA -0.171 4.150 4.320 0.002 0.000 0.209 18 K C 0.234 176.805 176.600 -0.048 0.000 1.048 18 K CA 1.819 58.048 56.287 -0.098 0.000 0.927 18 K CB -0.181 32.283 32.500 -0.059 0.000 0.712 18 K HN 0.479 nan 8.250 nan 0.000 0.441 19 D N 0.085 120.455 120.400 -0.050 0.000 2.347 19 D HA -0.027 4.614 4.640 0.002 0.000 0.213 19 D C -0.102 176.212 176.300 0.023 0.000 0.985 19 D CA 0.333 54.328 54.000 -0.008 0.000 0.879 19 D CB 0.285 41.088 40.800 0.005 0.000 0.919 19 D HN 0.130 nan 8.370 nan 0.000 0.526 20 R N -0.728 119.813 120.500 0.069 0.000 3.532 20 R HA -0.137 4.204 4.340 0.002 0.000 0.284 20 R C 0.845 177.339 176.300 0.322 0.000 1.140 20 R CA 0.487 56.702 56.100 0.191 0.000 0.768 20 R CB -3.397 26.838 30.300 -0.107 0.000 1.252 20 R HN 0.166 nan 8.270 nan 0.000 0.454 21 T N -0.473 114.233 114.554 0.253 0.000 3.015 21 T HA 0.142 4.493 4.350 0.002 0.000 0.250 21 T C 0.390 175.269 174.700 0.299 0.000 1.057 21 T CA 0.803 63.036 62.100 0.221 0.000 1.066 21 T CB 0.423 69.355 68.868 0.107 0.000 0.959 21 T HN 0.281 nan 8.240 nan 0.000 0.488 22 Q N 0.471 120.431 119.800 0.265 0.000 2.359 22 Q HA 0.583 4.924 4.340 0.002 0.000 0.274 22 Q C -1.546 174.478 176.000 0.040 0.000 1.074 22 Q CA -0.541 55.393 55.803 0.218 0.000 0.810 22 Q CB 3.229 32.098 28.738 0.218 0.000 1.342 22 Q HN 0.281 nan 8.270 nan 0.000 0.427 23 I N 0.908 121.383 120.570 -0.159 0.000 2.465 23 I HA 0.691 4.862 4.170 0.002 0.000 0.291 23 I C -1.272 174.713 176.117 -0.220 0.000 1.014 23 I CA -0.684 60.263 61.300 -0.587 0.000 1.093 23 I CB 1.343 38.477 38.000 -1.444 0.000 1.267 23 I HN 0.761 nan 8.210 nan 0.000 0.431 24 A N 8.575 131.343 122.820 -0.086 0.000 2.276 24 A HA 0.766 5.086 4.320 0.002 0.000 0.316 24 A C -0.600 176.868 177.584 -0.193 0.000 1.229 24 A CA -0.557 51.402 52.037 -0.131 0.000 0.851 24 A CB 0.552 19.442 19.000 -0.184 0.000 1.165 24 A HN 0.747 nan 8.150 nan 0.000 0.513 25 I N -0.755 119.678 120.570 -0.229 0.000 2.934 25 I HA 0.726 4.897 4.170 0.002 0.000 0.306 25 I C -0.749 175.232 176.117 -0.226 0.000 1.110 25 I CA -0.946 60.218 61.300 -0.227 0.000 1.019 25 I CB 1.956 39.744 38.000 -0.353 0.000 1.227 25 I HN 0.529 nan 8.210 nan 0.000 0.434 26 C N 5.502 124.683 119.300 -0.199 0.000 2.281 26 C HA 0.621 5.082 4.460 0.002 0.000 0.323 26 C C -2.268 172.602 174.990 -0.200 0.000 1.270 26 C CA -1.645 57.242 59.018 -0.219 0.000 1.559 26 C CB 1.083 28.721 27.740 -0.170 0.000 2.239 26 C HN 0.683 nan 8.230 nan 0.000 0.488 27 P HA 0.178 nan 4.420 nan 0.000 0.214 27 P C -0.121 177.105 177.300 -0.123 0.000 1.826 27 P CA 0.359 63.350 63.100 -0.182 0.000 0.977 27 P CB -0.460 31.109 31.700 -0.217 0.000 1.930 28 N N 0.735 119.381 118.700 -0.090 0.000 2.740 28 N HA -0.172 4.568 4.740 0.002 0.000 0.248 28 N C -0.410 175.070 175.510 -0.051 0.000 1.062 28 N CA 0.845 53.864 53.050 -0.052 0.000 0.704 28 N CB -1.289 37.178 38.487 -0.034 0.000 0.968 28 N HN 0.324 nan 8.380 nan 0.000 0.547 29 N N -1.514 117.147 118.700 -0.065 0.000 3.091 29 N HA 0.417 5.158 4.740 0.002 0.000 0.329 29 N C 0.267 175.848 175.510 0.118 0.000 1.430 29 N CA -0.458 52.567 53.050 -0.043 0.000 0.755 29 N CB 0.377 38.783 38.487 -0.135 0.000 1.626 29 N HN 0.124 nan 8.380 nan 0.000 0.614 30 H N -0.624 118.415 119.070 -0.051 0.000 2.551 30 H HA 0.324 4.881 4.556 0.002 0.000 0.271 30 H C -0.427 174.902 175.328 0.001 0.000 0.984 30 H CA 0.164 56.209 56.048 -0.005 0.000 1.164 30 H CB 0.253 30.040 29.762 0.040 0.000 1.437 30 H HN 0.457 nan 8.280 nan 0.000 0.550 31 E N -0.257 119.968 120.200 0.041 0.000 2.299 31 E HA 0.600 4.951 4.350 0.002 0.000 0.260 31 E C -0.871 175.630 176.600 -0.165 0.000 0.944 31 E CA -1.192 55.192 56.400 -0.026 0.000 0.815 31 E CB 2.762 32.474 29.700 0.021 0.000 1.252 31 E HN -0.212 nan 8.360 nan 0.000 0.418 32 V N 1.855 121.662 119.914 -0.179 0.000 2.443 32 V HA 0.215 4.335 4.120 0.002 0.000 0.293 32 V C -1.147 174.879 176.094 -0.114 0.000 1.021 32 V CA -0.882 61.262 62.300 -0.260 0.000 0.848 32 V CB 1.113 32.687 31.823 -0.414 0.000 0.998 32 V HN 0.571 nan 8.190 nan 0.000 0.424 33 H N 4.497 123.430 119.070 -0.229 0.000 2.473 33 H HA 0.606 5.163 4.556 0.002 0.000 0.327 33 H C -0.235 174.943 175.328 -0.251 0.000 1.105 33 H CA -0.929 54.981 56.048 -0.228 0.000 1.280 33 H CB 1.542 31.222 29.762 -0.137 0.000 1.450 33 H HN 0.483 nan 8.280 nan 0.000 0.492 34 I N 3.883 124.353 120.570 -0.166 0.000 2.354 34 I HA 0.182 4.353 4.170 0.002 0.000 0.292 34 I C -0.621 175.385 176.117 -0.186 0.000 0.989 34 I CA -0.624 60.613 61.300 -0.105 0.000 1.188 34 I CB 0.693 38.699 38.000 0.011 0.000 1.342 34 I HN 0.373 nan 8.210 nan 0.000 0.457 35 Y N 4.321 124.578 120.300 -0.071 0.000 2.409 35 Y HA 0.443 4.994 4.550 0.002 0.000 0.339 35 Y C 0.142 176.219 175.900 0.295 0.000 1.033 35 Y CA -0.558 57.594 58.100 0.087 0.000 1.094 35 Y CB 1.769 40.225 38.460 -0.007 0.000 1.210 35 Y HN 0.496 nan 8.280 nan 0.000 0.456 36 E N 2.407 122.899 120.200 0.486 0.000 2.256 36 E HA 0.356 4.707 4.350 0.002 0.000 0.267 36 E C -1.463 175.284 176.600 0.245 0.000 0.892 36 E CA -1.055 55.557 56.400 0.353 0.000 0.775 36 E CB 1.460 31.258 29.700 0.163 0.000 1.207 36 E HN 0.519 nan 8.360 nan 0.000 0.420 37 K N 1.467 121.811 120.400 -0.094 0.000 2.201 37 K HA 0.260 4.581 4.320 0.002 0.000 0.278 37 K C -1.190 175.263 176.600 -0.246 0.000 1.027 37 K CA -0.254 55.724 56.287 -0.514 0.000 0.909 37 K CB 1.405 33.376 32.500 -0.881 0.000 1.062 37 K HN 0.293 nan 8.250 nan 0.000 0.465 38 S N 3.035 118.600 115.700 -0.224 0.000 2.667 38 S HA 0.523 4.994 4.470 0.002 0.000 0.304 38 S C 0.209 174.722 174.600 -0.146 0.000 1.135 38 S CA 0.347 58.471 58.200 -0.127 0.000 1.125 38 S CB 0.433 63.596 63.200 -0.061 0.000 0.996 38 S HN 1.017 nan 8.310 nan 0.000 0.474 39 G N 5.549 114.268 108.800 -0.135 0.000 2.536 39 G HA2 -0.320 3.641 3.960 0.002 0.000 0.280 39 G HA3 -0.320 3.641 3.960 0.002 0.000 0.280 39 G C 0.336 175.128 174.900 -0.181 0.000 1.152 39 G CA 0.634 45.660 45.100 -0.123 0.000 0.970 39 G HN 0.702 nan 8.290 nan 0.000 0.549 40 N N 1.085 119.685 118.700 -0.167 0.000 2.203 40 N HA 0.245 4.986 4.740 0.002 0.000 0.207 40 N C 0.346 175.698 175.510 -0.263 0.000 1.130 40 N CA 0.071 52.998 53.050 -0.206 0.000 0.861 40 N CB 0.477 38.889 38.487 -0.125 0.000 1.005 40 N HN 0.253 nan 8.380 nan 0.000 0.507 41 K N -0.223 120.030 120.400 -0.246 0.000 2.168 41 K HA 0.312 4.633 4.320 0.002 0.000 0.239 41 K C -0.791 175.611 176.600 -0.331 0.000 0.999 41 K CA -0.408 55.761 56.287 -0.197 0.000 0.900 41 K CB 1.100 33.569 32.500 -0.052 0.000 1.111 41 K HN 0.001 nan 8.250 nan 0.000 0.452 42 W N 0.172 121.433 121.300 -0.066 0.000 2.551 42 W HA 0.446 5.107 4.660 0.001 0.000 0.330 42 W C -0.557 176.087 176.519 0.208 0.000 1.063 42 W CA -0.648 56.722 57.345 0.042 0.000 1.222 42 W CB 1.611 31.002 29.460 -0.115 0.000 1.349 42 W HN 0.002 nan 8.180 nan 0.000 0.536 43 V N 2.668 122.896 119.914 0.524 0.000 2.686 43 V HA 0.223 4.344 4.120 0.002 0.000 0.306 43 V C -0.390 175.801 176.094 0.162 0.000 1.065 43 V CA -1.256 61.229 62.300 0.308 0.000 0.894 43 V CB 1.647 33.544 31.823 0.125 0.000 1.004 43 V HN 0.485 nan 8.190 nan 0.000 0.424 44 Q N 1.961 121.690 119.800 -0.120 0.000 2.293 44 Q HA 0.320 4.661 4.340 0.002 0.000 0.263 44 Q C 0.572 176.375 176.000 -0.328 0.000 1.002 44 Q CA -0.099 55.342 55.803 -0.604 0.000 0.910 44 Q CB 1.575 29.886 28.738 -0.712 0.000 1.185 44 Q HN 0.858 nan 8.270 nan 0.000 0.401 45 V N 0.782 120.495 119.914 -0.334 0.000 3.379 45 V HA 0.293 4.413 4.120 0.002 0.000 0.249 45 V C 0.314 176.102 176.094 -0.511 0.000 1.184 45 V CA 0.226 62.302 62.300 -0.372 0.000 1.106 45 V CB 0.271 31.864 31.823 -0.383 0.000 0.826 45 V HN 0.663 nan 8.190 nan 0.000 0.465 46 H N 0.488 119.494 119.070 -0.105 0.000 2.865 46 H HA 0.769 5.325 4.556 0.001 0.000 0.372 46 H C -1.275 173.939 175.328 -0.189 0.000 1.173 46 H CA -0.536 55.471 56.048 -0.068 0.000 1.147 46 H CB 2.469 32.258 29.762 0.045 0.000 1.805 46 H HN 0.409 nan 8.280 nan 0.000 0.553 47 E N 1.955 122.161 120.200 0.011 0.000 2.502 47 E HA 0.233 4.584 4.350 0.002 0.000 0.261 47 E C -1.398 175.167 176.600 -0.058 0.000 0.974 47 E CA -0.606 55.750 56.400 -0.074 0.000 0.795 47 E CB 0.551 30.176 29.700 -0.125 0.000 1.385 47 E HN 0.198 nan 8.360 nan 0.000 0.400 48 L N 4.657 125.754 121.223 -0.209 0.000 2.312 48 L HA 0.326 4.667 4.340 0.002 0.000 0.287 48 L C -0.219 176.590 176.870 -0.102 0.000 1.091 48 L CA 0.257 54.862 54.840 -0.391 0.000 0.846 48 L CB 0.470 41.757 42.059 -1.287 0.000 1.219 48 L HN 0.340 nan 8.230 nan 0.000 0.439 49 K N 3.211 123.678 120.400 0.112 0.000 2.389 49 K HA 0.417 4.738 4.320 0.002 0.000 0.261 49 K C 0.164 176.858 176.600 0.156 0.000 1.014 49 K CA -0.290 56.081 56.287 0.140 0.000 0.920 49 K CB 2.111 34.669 32.500 0.098 0.000 1.149 49 K HN 0.323 nan 8.250 nan 0.000 0.444 50 E N 0.327 120.590 120.200 0.106 0.000 2.756 50 E HA 0.046 4.397 4.350 0.002 0.000 0.218 50 E C -0.382 176.102 176.600 -0.193 0.000 1.042 50 E CA 0.240 56.527 56.400 -0.188 0.000 1.713 50 E CB 0.362 29.646 29.700 -0.694 0.000 2.443 50 E HN 0.493 nan 8.360 nan 0.000 1.080 51 H N 0.750 119.802 119.070 -0.030 0.000 2.897 51 H HA 0.069 4.626 4.556 0.002 0.000 0.347 51 H C 0.122 175.460 175.328 0.017 0.000 1.068 51 H CA 0.880 56.969 56.048 0.067 0.000 1.426 51 H CB 0.946 30.759 29.762 0.084 0.000 1.410 51 H HN 0.076 nan 8.280 nan 0.000 0.597 52 N N 0.817 119.564 118.700 0.078 0.000 2.230 52 N HA 0.123 4.864 4.740 0.002 0.000 0.202 52 N C 0.109 175.376 175.510 -0.405 0.000 1.119 52 N CA 0.004 53.029 53.050 -0.042 0.000 0.851 52 N CB 0.731 39.225 38.487 0.012 0.000 0.990 52 N HN 0.719 nan 8.380 nan 0.000 0.497 53 G N -1.233 107.230 108.800 -0.562 0.000 2.866 53 G HA2 0.307 4.268 3.960 0.002 0.000 0.289 53 G HA3 0.307 4.268 3.960 0.002 0.000 0.289 53 G C -1.230 173.319 174.900 -0.585 0.000 1.396 53 G CA -0.598 44.039 45.100 -0.771 0.000 0.848 53 G HN 0.088 nan 8.290 nan 0.000 0.515 54 Q N -0.593 119.076 119.800 -0.219 0.000 2.392 54 Q HA 0.317 4.658 4.340 0.002 0.000 0.262 54 Q C -0.205 175.713 176.000 -0.136 0.000 1.003 54 Q CA -0.080 55.712 55.803 -0.018 0.000 0.888 54 Q CB 1.761 30.510 28.738 0.017 0.000 1.260 54 Q HN 0.219 nan 8.270 nan 0.000 0.435 55 V N 2.354 122.176 119.914 -0.154 0.000 2.498 55 V HA 0.058 4.179 4.120 0.002 0.000 0.279 55 V C 1.126 177.114 176.094 -0.176 0.000 1.048 55 V CA 0.356 62.494 62.300 -0.270 0.000 0.967 55 V CB 1.196 32.849 31.823 -0.284 0.000 0.988 55 V HN 1.048 nan 8.190 nan 0.000 0.473 56 T N 0.486 114.936 114.554 -0.174 0.000 2.971 56 T HA 0.373 4.724 4.350 0.002 0.000 0.252 56 T C 0.621 175.259 174.700 -0.104 0.000 1.022 56 T CA 0.435 62.466 62.100 -0.116 0.000 0.980 56 T CB 0.608 69.418 68.868 -0.097 0.000 1.044 56 T HN 0.875 nan 8.240 nan 0.000 0.501 57 G N 0.374 109.098 108.800 -0.127 0.000 2.706 57 G HA2 0.595 4.556 3.960 0.002 0.000 0.297 57 G HA3 0.595 4.556 3.960 0.002 0.000 0.297 57 G C -1.928 172.895 174.900 -0.128 0.000 1.403 57 G CA -0.679 44.357 45.100 -0.106 0.000 0.954 57 G HN 0.291 nan 8.290 nan 0.000 0.500 58 V N 0.956 120.806 119.914 -0.107 0.000 2.777 58 V HA 0.620 4.741 4.120 0.002 0.000 0.306 58 V C -1.510 174.567 176.094 -0.028 0.000 1.112 58 V CA -0.722 61.511 62.300 -0.112 0.000 0.917 58 V CB 2.163 33.903 31.823 -0.139 0.000 1.018 58 V HN 0.831 nan 8.190 nan 0.000 0.426 59 D N 2.133 122.543 120.400 0.018 0.000 2.819 59 D HA 0.456 5.097 4.640 0.002 0.000 0.232 59 D C -1.791 174.786 176.300 0.463 0.000 1.160 59 D CA -0.290 53.852 54.000 0.236 0.000 0.858 59 D CB 2.206 43.154 40.800 0.247 0.000 1.610 59 D HN 0.469 nan 8.370 nan 0.000 0.481 60 W N 3.810 125.318 121.300 0.347 0.000 2.318 60 W HA 0.668 5.329 4.660 0.002 0.000 0.315 60 W C -0.937 175.681 176.519 0.166 0.000 1.033 60 W CA -1.296 56.214 57.345 0.274 0.000 1.275 60 W CB 1.056 30.618 29.460 0.171 0.000 1.250 60 W HN 0.497 nan 8.180 nan 0.000 0.421 61 A N 9.504 132.438 122.820 0.189 0.000 2.395 61 A HA 0.272 4.592 4.320 0.002 0.000 0.286 61 A C -1.067 176.571 177.584 0.091 0.000 1.193 61 A CA -0.936 50.951 52.037 -0.249 0.000 0.852 61 A CB 0.234 18.547 19.000 -1.145 0.000 1.118 61 A HN 0.477 nan 8.150 nan 0.000 0.524 62 P HA -0.228 nan 4.420 nan 0.000 0.214 62 P C 0.403 177.726 177.300 0.038 0.000 1.169 62 P CA 1.678 64.802 63.100 0.040 0.000 0.908 62 P CB 0.213 31.931 31.700 0.030 0.000 0.791 63 D N -0.034 120.374 120.400 0.013 0.000 2.103 63 D HA -0.090 4.551 4.640 0.002 0.000 0.199 63 D C 2.232 178.548 176.300 0.028 0.000 0.978 63 D CA 1.836 55.845 54.000 0.016 0.000 0.829 63 D CB -0.808 39.993 40.800 0.002 0.000 0.981 63 D HN 0.300 nan 8.370 nan 0.000 0.464 64 S N 0.233 115.930 115.700 -0.005 0.000 2.515 64 S HA -0.146 4.325 4.470 0.002 0.000 0.231 64 S C 0.968 175.628 174.600 0.100 0.000 0.987 64 S CA 0.547 58.751 58.200 0.008 0.000 0.936 64 S CB -0.475 62.685 63.200 -0.067 0.000 0.766 64 S HN 0.358 nan 8.310 nan 0.000 0.528 65 N N 0.831 119.646 118.700 0.192 0.000 2.754 65 N HA -0.178 4.563 4.740 0.002 0.000 0.248 65 N C -0.941 174.904 175.510 0.557 0.000 1.093 65 N CA 0.216 53.550 53.050 0.474 0.000 0.699 65 N CB -0.669 38.055 38.487 0.395 0.000 1.016 65 N HN 0.577 nan 8.380 nan 0.000 0.552 66 R N 0.591 121.280 120.500 0.315 0.000 2.407 66 R HA 0.535 4.876 4.340 0.002 0.000 0.303 66 R C 0.021 176.472 176.300 0.252 0.000 0.981 66 R CA -0.474 55.826 56.100 0.333 0.000 0.905 66 R CB 1.249 31.718 30.300 0.282 0.000 1.099 66 R HN 0.166 nan 8.270 nan 0.000 0.459 67 I N 2.644 123.265 120.570 0.084 0.000 2.359 67 I HA 0.281 4.452 4.170 0.002 0.000 0.294 67 I C -0.343 175.887 176.117 0.189 0.000 0.987 67 I CA -0.815 60.371 61.300 -0.190 0.000 1.225 67 I CB 1.856 39.278 38.000 -0.965 0.000 1.366 67 I HN 0.225 nan 8.210 nan 0.000 0.466 68 V N 6.131 126.090 119.914 0.074 0.000 2.555 68 V HA 0.714 4.835 4.120 0.002 0.000 0.302 68 V C -0.215 175.754 176.094 -0.208 0.000 1.038 68 V CA 0.019 62.153 62.300 -0.276 0.000 0.887 68 V CB 2.207 33.323 31.823 -1.178 0.000 0.991 68 V HN 0.917 nan 8.190 nan 0.000 0.434 69 T N 2.977 117.499 114.554 -0.052 0.000 2.903 69 T HA 0.745 5.096 4.350 0.002 0.000 0.299 69 T C -0.562 174.180 174.700 0.070 0.000 1.093 69 T CA -0.492 61.631 62.100 0.038 0.000 1.002 69 T CB 1.252 70.275 68.868 0.259 0.000 1.127 69 T HN 1.393 nan 8.240 nan 0.000 0.488 70 C N -0.062 119.196 119.300 -0.070 0.000 2.797 70 C HA 1.070 5.531 4.460 0.002 0.000 0.306 70 C C 0.370 175.228 174.990 -0.219 0.000 1.207 70 C CA -0.166 58.826 59.018 -0.042 0.000 1.507 70 C CB 0.936 28.635 27.740 -0.068 0.000 2.028 70 C HN 1.467 nan 8.230 nan 0.000 0.475 71 G N 0.545 109.258 108.800 -0.144 0.000 2.725 71 G HA2 0.607 4.568 3.960 0.002 0.000 0.288 71 G HA3 0.607 4.568 3.960 0.002 0.000 0.288 71 G C 0.453 175.305 174.900 -0.080 0.000 1.399 71 G CA 0.219 45.198 45.100 -0.202 0.000 0.859 71 G HN 1.471 nan 8.290 nan 0.000 0.479 72 T N -2.011 112.485 114.554 -0.097 0.000 3.077 72 T HA -0.096 4.255 4.350 0.002 0.000 0.269 72 T C 1.230 175.895 174.700 -0.058 0.000 1.146 72 T CA 1.751 63.805 62.100 -0.076 0.000 1.091 72 T CB -0.248 68.573 68.868 -0.078 0.000 0.892 72 T HN 0.498 nan 8.240 nan 0.000 0.533 73 D N 1.016 121.397 120.400 -0.031 0.000 2.336 73 D HA 0.019 4.660 4.640 0.002 0.000 0.229 73 D C 1.147 177.446 176.300 -0.002 0.000 1.061 73 D CA -0.220 53.774 54.000 -0.009 0.000 0.875 73 D CB -0.454 40.364 40.800 0.031 0.000 0.904 73 D HN 0.563 nan 8.370 nan 0.000 0.525 74 R N -1.918 118.574 120.500 -0.013 0.000 3.785 74 R HA -0.144 4.197 4.340 0.002 0.000 0.476 74 R C -0.190 176.086 176.300 -0.041 0.000 0.905 74 R CA 1.161 57.242 56.100 -0.032 0.000 1.412 74 R CB -1.902 28.374 30.300 -0.041 0.000 2.077 74 R HN 0.238 nan 8.270 nan 0.000 0.504 75 N N 0.379 119.067 118.700 -0.021 0.000 2.476 75 N HA 0.707 5.448 4.740 0.002 0.000 0.276 75 N C -0.506 174.960 175.510 -0.073 0.000 1.204 75 N CA 0.274 53.243 53.050 -0.134 0.000 0.974 75 N CB 1.495 39.819 38.487 -0.272 0.000 1.204 75 N HN 0.268 nan 8.380 nan 0.000 0.543 76 A N 0.514 123.145 122.820 -0.314 0.000 2.486 76 A HA 0.705 5.026 4.320 0.002 0.000 0.300 76 A C -1.885 175.364 177.584 -0.558 0.000 1.048 76 A CA -0.521 51.384 52.037 -0.221 0.000 0.696 76 A CB 0.982 19.892 19.000 -0.150 0.000 1.278 76 A HN 0.603 nan 8.150 nan 0.000 0.405 77 Y N 0.220 120.388 120.300 -0.220 0.000 2.492 77 Y HA 0.530 5.081 4.550 0.002 0.000 0.346 77 Y C -0.176 175.468 175.900 -0.427 0.000 0.997 77 Y CA -0.791 57.064 58.100 -0.407 0.000 1.025 77 Y CB 2.513 40.607 38.460 -0.611 0.000 1.263 77 Y HN 0.452 nan 8.280 nan 0.000 0.454 78 V N 2.561 122.286 119.914 -0.316 0.000 2.398 78 V HA 0.296 4.417 4.120 0.002 0.000 0.286 78 V C -1.171 174.899 176.094 -0.040 0.000 1.026 78 V CA -0.921 61.292 62.300 -0.146 0.000 0.868 78 V CB 0.653 32.360 31.823 -0.192 0.000 0.982 78 V HN 0.653 nan 8.190 nan 0.000 0.443 79 W N 2.493 123.872 121.300 0.132 0.000 2.478 79 W HA 0.678 5.338 4.660 0.001 0.000 0.318 79 W C 0.184 176.951 176.519 0.413 0.000 1.062 79 W CA -0.471 57.017 57.345 0.238 0.000 1.210 79 W CB 1.616 31.161 29.460 0.142 0.000 1.325 79 W HN 0.363 nan 8.180 nan 0.000 0.496 80 T N 3.826 118.685 114.554 0.509 0.000 2.841 80 T HA 0.369 4.720 4.350 0.002 0.000 0.283 80 T C -1.154 173.510 174.700 -0.061 0.000 1.000 80 T CA -0.702 61.550 62.100 0.254 0.000 0.977 80 T CB 1.228 70.186 68.868 0.150 0.000 0.979 80 T HN 0.208 nan 8.240 nan 0.000 0.446 81 L N 3.999 124.907 121.223 -0.525 0.000 2.295 81 L HA 0.376 4.717 4.340 0.002 0.000 0.288 81 L C -0.039 176.591 176.870 -0.400 0.000 1.079 81 L CA 0.185 54.475 54.840 -0.917 0.000 0.830 81 L CB -0.235 41.052 42.059 -1.287 0.000 1.200 81 L HN 0.471 nan 8.230 nan 0.000 0.438 82 K N 4.946 125.178 120.400 -0.280 0.000 2.290 82 K HA 0.532 4.853 4.320 0.002 0.000 0.250 82 K C 0.824 177.346 176.600 -0.130 0.000 1.092 82 K CA 0.277 56.478 56.287 -0.143 0.000 1.006 82 K CB 0.553 33.010 32.500 -0.071 0.000 1.549 82 K HN 0.930 nan 8.250 nan 0.000 0.436 83 G N 2.566 111.293 108.800 -0.123 0.000 3.377 83 G HA2 -0.378 3.583 3.960 0.002 0.000 0.304 83 G HA3 -0.378 3.583 3.960 0.002 0.000 0.304 83 G C 0.735 175.583 174.900 -0.086 0.000 1.366 83 G CA 0.310 45.363 45.100 -0.078 0.000 1.020 83 G HN 0.556 nan 8.290 nan 0.000 0.621 84 R N 1.663 122.127 120.500 -0.060 0.000 2.509 84 R HA 0.359 4.700 4.340 0.002 0.000 0.297 84 R C 0.479 176.777 176.300 -0.003 0.000 0.951 84 R CA 1.314 57.416 56.100 0.004 0.000 1.103 84 R CB 0.503 30.836 30.300 0.055 0.000 1.283 84 R HN 0.822 nan 8.270 nan 0.000 0.534 85 T N -2.764 111.724 114.554 -0.110 0.000 2.876 85 T HA 0.415 4.766 4.350 0.002 0.000 0.289 85 T C -0.920 173.669 174.700 -0.185 0.000 1.014 85 T CA -0.717 61.333 62.100 -0.083 0.000 0.986 85 T CB 1.200 70.088 68.868 0.035 0.000 1.021 85 T HN 0.103 nan 8.240 nan 0.000 0.458 86 W N 2.266 123.509 121.300 -0.096 0.000 2.322 86 W HA 0.525 5.185 4.660 0.001 0.000 0.307 86 W C 0.431 177.091 176.519 0.236 0.000 1.220 86 W CA -0.676 56.697 57.345 0.047 0.000 1.210 86 W CB 1.004 30.446 29.460 -0.030 0.000 1.223 86 W HN 0.276 nan 8.180 nan 0.000 0.511 87 K N 5.375 125.994 120.400 0.366 0.000 2.274 87 K HA 0.403 4.724 4.320 0.002 0.000 0.262 87 K C -2.484 174.118 176.600 0.003 0.000 0.961 87 K CA -2.037 54.355 56.287 0.175 0.000 0.833 87 K CB 1.557 34.100 32.500 0.072 0.000 1.102 87 K HN 0.178 nan 8.250 nan 0.000 0.436 88 P HA 0.247 nan 4.420 nan 0.000 0.286 88 P C -0.828 176.269 177.300 -0.339 0.000 1.261 88 P CA -0.395 62.136 63.100 -0.948 0.000 0.821 88 P CB 1.096 31.732 31.700 -1.773 0.000 1.013 89 T N 3.387 117.826 114.554 -0.191 0.000 2.840 89 T HA 0.265 4.616 4.350 0.002 0.000 0.287 89 T C 0.072 174.770 174.700 -0.003 0.000 0.991 89 T CA -0.578 61.536 62.100 0.025 0.000 0.964 89 T CB 0.632 69.609 68.868 0.181 0.000 0.954 89 T HN 0.304 nan 8.240 nan 0.000 0.438 90 L N 4.158 125.378 121.223 -0.004 0.000 2.490 90 L HA 0.351 4.691 4.340 0.002 0.000 0.274 90 L C -0.710 176.035 176.870 -0.209 0.000 1.201 90 L CA 0.135 54.812 54.840 -0.272 0.000 0.869 90 L CB 0.634 42.592 42.059 -0.167 0.000 1.123 90 L HN 0.389 nan 8.230 nan 0.000 0.484 91 V N 6.632 126.337 119.914 -0.348 0.000 2.409 91 V HA 0.287 4.408 4.120 0.002 0.000 0.290 91 V C 0.249 176.218 176.094 -0.209 0.000 1.017 91 V CA -0.538 61.643 62.300 -0.198 0.000 0.841 91 V CB 1.627 33.354 31.823 -0.160 0.000 1.003 91 V HN 0.529 nan 8.190 nan 0.000 0.426 92 I N 5.820 126.280 120.570 -0.184 0.000 2.494 92 I HA 0.115 4.286 4.170 0.002 0.000 0.289 92 I C 1.147 177.177 176.117 -0.145 0.000 1.106 92 I CA 0.206 61.403 61.300 -0.172 0.000 1.369 92 I CB 0.713 38.609 38.000 -0.175 0.000 1.410 92 I HN 0.576 nan 8.210 nan 0.000 0.523 93 L N 5.758 126.923 121.223 -0.097 0.000 2.446 93 L HA 0.157 4.497 4.340 0.002 0.000 0.219 93 L C 0.957 177.860 176.870 0.055 0.000 1.116 93 L CA 0.082 54.907 54.840 -0.026 0.000 0.844 93 L CB -0.334 41.718 42.059 -0.011 0.000 0.970 93 L HN 0.618 nan 8.230 nan 0.000 0.457 94 R N 1.073 121.572 120.500 -0.002 0.000 3.336 94 R HA -0.165 4.176 4.340 0.002 0.000 0.260 94 R C -0.480 175.886 176.300 0.109 0.000 1.032 94 R CA 0.615 56.737 56.100 0.037 0.000 0.693 94 R CB -2.266 28.022 30.300 -0.020 0.000 1.134 94 R HN 0.499 nan 8.270 nan 0.000 0.433 95 I N -2.763 117.817 120.570 0.017 0.000 2.957 95 I HA 0.464 4.635 4.170 0.002 0.000 0.310 95 I C 0.674 176.765 176.117 -0.044 0.000 1.063 95 I CA -1.089 60.187 61.300 -0.040 0.000 1.033 95 I CB 1.928 39.880 38.000 -0.079 0.000 1.230 95 I HN -0.018 nan 8.210 nan 0.000 0.447 96 N N 1.353 120.019 118.700 -0.056 0.000 2.238 96 N HA 0.286 5.027 4.740 0.002 0.000 0.235 96 N C -0.307 175.170 175.510 -0.055 0.000 1.209 96 N CA -0.541 52.480 53.050 -0.049 0.000 0.879 96 N CB 0.410 38.872 38.487 -0.042 0.000 1.136 96 N HN 0.501 nan 8.380 nan 0.000 0.517 97 R N -0.078 120.383 120.500 -0.065 0.000 2.817 97 R HA 0.657 4.998 4.340 0.002 0.000 0.268 97 R C -0.746 175.513 176.300 -0.069 0.000 1.027 97 R CA -0.752 55.307 56.100 -0.068 0.000 0.928 97 R CB 0.914 31.166 30.300 -0.080 0.000 1.228 97 R HN 0.127 nan 8.270 nan 0.000 0.469 98 A N 0.961 123.740 122.820 -0.069 0.000 2.540 98 A HA 0.415 4.736 4.320 0.002 0.000 0.239 98 A C 0.339 177.879 177.584 -0.073 0.000 1.061 98 A CA 0.415 52.411 52.037 -0.068 0.000 0.758 98 A CB -0.058 18.900 19.000 -0.071 0.000 0.991 98 A HN 0.729 nan 8.150 nan 0.000 0.502 99 A N 1.569 124.350 122.820 -0.065 0.000 2.351 99 A HA 0.556 4.877 4.320 0.002 0.000 0.257 99 A C 1.050 178.590 177.584 -0.073 0.000 1.087 99 A CA -0.004 51.994 52.037 -0.065 0.000 0.798 99 A CB 0.387 19.357 19.000 -0.050 0.000 1.033 99 A HN 0.991 nan 8.150 nan 0.000 0.488 100 R N -0.397 120.060 120.500 -0.071 0.000 2.412 100 R HA 0.215 4.556 4.340 0.002 0.000 0.212 100 R C -0.222 176.044 176.300 -0.057 0.000 0.878 100 R CA 1.301 57.359 56.100 -0.068 0.000 1.022 100 R CB 0.036 30.294 30.300 -0.071 0.000 1.265 100 R HN 1.167 nan 8.270 nan 0.000 0.620 101 C N -2.177 117.093 119.300 -0.050 0.000 3.239 101 C HA 0.830 5.291 4.460 0.002 0.000 0.329 101 C C -1.018 173.957 174.990 -0.024 0.000 1.252 101 C CA -1.412 57.585 59.018 -0.036 0.000 1.323 101 C CB 1.357 29.084 27.740 -0.020 0.000 1.663 101 C HN -0.001 nan 8.230 nan 0.000 0.487 102 V N 2.231 122.135 119.914 -0.016 0.000 2.891 102 V HA 0.841 4.962 4.120 0.002 0.000 0.304 102 V C -1.668 174.461 176.094 0.057 0.000 1.171 102 V CA -0.164 62.136 62.300 0.002 0.000 0.943 102 V CB 2.074 33.827 31.823 -0.117 0.000 1.037 102 V HN 1.058 nan 8.190 nan 0.000 0.427 103 R N 4.282 124.898 120.500 0.194 0.000 2.564 103 R HA 0.350 4.691 4.340 0.002 0.000 0.284 103 R C -1.429 175.244 176.300 0.621 0.000 1.031 103 R CA -0.384 55.942 56.100 0.376 0.000 0.904 103 R CB 1.956 32.523 30.300 0.445 0.000 1.199 103 R HN 0.790 nan 8.270 nan 0.000 0.443 104 W N 1.255 122.808 121.300 0.422 0.000 2.150 104 W HA 0.418 5.079 4.660 0.001 0.000 0.341 104 W C 0.936 177.453 176.519 -0.002 0.000 1.276 104 W CA -0.106 57.425 57.345 0.310 0.000 1.238 104 W CB 0.733 30.326 29.460 0.221 0.000 1.128 104 W HN 0.579 nan 8.180 nan 0.000 0.581 105 A N 3.803 126.512 122.820 -0.185 0.000 2.304 105 A HA 0.288 4.609 4.320 0.002 0.000 0.271 105 A C -1.638 175.777 177.584 -0.282 0.000 1.091 105 A CA -1.093 50.275 52.037 -1.115 0.000 0.812 105 A CB 0.104 18.276 19.000 -1.379 0.000 1.056 105 A HN 0.522 nan 8.150 nan 0.000 0.489 106 P HA -0.190 nan 4.420 nan 0.000 0.216 106 P C 0.873 178.159 177.300 -0.023 0.000 1.150 106 P CA 1.864 64.958 63.100 -0.011 0.000 0.843 106 P CB -0.132 31.589 31.700 0.035 0.000 0.787 107 N N -0.496 118.169 118.700 -0.059 0.000 2.521 107 N HA -0.072 4.669 4.740 0.002 0.000 0.188 107 N C 0.012 175.519 175.510 -0.005 0.000 1.146 107 N CA 0.152 53.188 53.050 -0.023 0.000 0.893 107 N CB -0.661 37.817 38.487 -0.016 0.000 0.975 107 N HN 0.073 nan 8.380 nan 0.000 0.451 108 E N -0.379 119.822 120.200 0.001 0.000 2.805 108 E HA -0.231 4.120 4.350 0.002 0.000 0.266 108 E C 0.043 176.732 176.600 0.148 0.000 1.092 108 E CA 0.677 57.074 56.400 -0.006 0.000 0.781 108 E CB -0.827 28.770 29.700 -0.172 0.000 1.379 108 E HN 0.612 nan 8.360 nan 0.000 0.433 109 K N 0.318 120.836 120.400 0.196 0.000 2.358 109 K HA 0.081 4.402 4.320 0.002 0.000 0.197 109 K C 0.326 177.170 176.600 0.407 0.000 1.025 109 K CA 0.515 56.953 56.287 0.252 0.000 1.104 109 K CB 0.369 32.948 32.500 0.131 0.000 0.855 109 K HN 0.242 nan 8.250 nan 0.000 0.531 110 K N 0.222 120.913 120.400 0.485 0.000 2.625 110 K HA 0.282 4.603 4.320 0.002 0.000 0.284 110 K C -1.345 175.566 176.600 0.520 0.000 0.984 110 K CA -1.022 55.559 56.287 0.491 0.000 0.865 110 K CB 0.974 33.663 32.500 0.316 0.000 1.468 110 K HN -0.103 nan 8.250 nan 0.000 0.407 111 F N -0.932 119.222 119.950 0.341 0.000 2.599 111 F HA 0.870 5.398 4.527 0.002 0.000 0.311 111 F C -1.331 174.653 175.800 0.307 0.000 1.076 111 F CA -1.071 57.042 58.000 0.188 0.000 0.937 111 F CB 1.832 40.495 39.000 -0.562 0.000 1.282 111 F HN 0.736 nan 8.300 nan 0.000 0.460 112 A N 2.006 125.212 122.820 0.643 0.000 2.337 112 A HA 0.834 5.155 4.320 0.002 0.000 0.329 112 A C -1.534 176.193 177.584 0.238 0.000 1.146 112 A CA -0.869 51.371 52.037 0.338 0.000 0.800 112 A CB 1.506 20.572 19.000 0.110 0.000 1.220 112 A HN 0.851 nan 8.150 nan 0.000 0.472 113 V N 1.620 121.616 119.914 0.137 0.000 2.483 113 V HA 0.649 4.770 4.120 0.002 0.000 0.297 113 V C 0.712 176.797 176.094 -0.016 0.000 1.027 113 V CA -0.286 62.055 62.300 0.069 0.000 0.855 113 V CB 1.621 33.498 31.823 0.089 0.000 0.995 113 V HN 1.172 nan 8.190 nan 0.000 0.424 114 G N 2.855 111.630 108.800 -0.042 0.000 2.377 114 G HA2 0.672 4.633 3.960 0.002 0.000 0.299 114 G HA3 0.672 4.633 3.960 0.002 0.000 0.299 114 G C -0.140 174.711 174.900 -0.083 0.000 1.150 114 G CA 0.123 45.176 45.100 -0.079 0.000 0.847 114 G HN 0.972 nan 8.290 nan 0.000 0.501 115 S N -0.096 115.540 115.700 -0.108 0.000 2.720 115 S HA 0.653 5.124 4.470 0.002 0.000 0.287 115 S C 1.006 175.535 174.600 -0.120 0.000 1.168 115 S CA -0.041 58.095 58.200 -0.107 0.000 0.832 115 S CB 1.441 64.576 63.200 -0.109 0.000 1.166 115 S HN 1.041 nan 8.310 nan 0.000 0.493 116 G N 0.199 108.932 108.800 -0.113 0.000 2.848 116 G HA2 0.136 4.097 3.960 0.002 0.000 0.208 116 G HA3 0.136 4.097 3.960 0.002 0.000 0.208 116 G C 0.655 175.484 174.900 -0.119 0.000 1.152 116 G CA 0.202 45.232 45.100 -0.116 0.000 0.789 116 G HN 0.651 nan 8.290 nan 0.000 0.531 117 S N 0.386 116.008 115.700 -0.130 0.000 2.701 117 S HA 0.136 4.607 4.470 0.002 0.000 0.220 117 S C 1.122 175.630 174.600 -0.154 0.000 0.954 117 S CA -0.403 57.713 58.200 -0.139 0.000 0.936 117 S CB -0.086 63.016 63.200 -0.164 0.000 0.777 117 S HN 0.562 nan 8.310 nan 0.000 0.518 118 R N -0.226 120.185 120.500 -0.148 0.000 3.641 118 R HA -0.137 4.204 4.340 0.002 0.000 0.286 118 R C -0.531 175.665 176.300 -0.173 0.000 1.153 118 R CA 0.416 56.428 56.100 -0.146 0.000 0.775 118 R CB -2.331 27.895 30.300 -0.124 0.000 1.215 118 R HN 0.312 nan 8.270 nan 0.000 0.474 119 V N 0.095 119.882 119.914 -0.212 0.000 3.181 119 V HA 0.688 4.808 4.120 0.002 0.000 0.308 119 V C -0.949 174.994 176.094 -0.251 0.000 1.214 119 V CA -1.008 61.132 62.300 -0.267 0.000 1.053 119 V CB 2.620 34.207 31.823 -0.393 0.000 1.069 119 V HN 0.206 nan 8.190 nan 0.000 0.441 120 I N 2.760 123.179 120.570 -0.252 0.000 2.418 120 I HA 0.447 4.618 4.170 0.002 0.000 0.287 120 I C -0.330 175.743 176.117 -0.073 0.000 1.008 120 I CA -0.375 60.815 61.300 -0.182 0.000 1.104 120 I CB 2.089 39.941 38.000 -0.247 0.000 1.264 120 I HN 0.462 nan 8.210 nan 0.000 0.438 121 S N 6.846 122.547 115.700 0.001 0.000 2.410 121 S HA 0.462 4.933 4.470 0.002 0.000 0.304 121 S C -0.078 174.578 174.600 0.092 0.000 1.095 121 S CA -0.519 57.759 58.200 0.130 0.000 1.089 121 S CB 0.464 63.738 63.200 0.124 0.000 0.968 121 S HN 0.267 nan 8.310 nan 0.000 0.480 122 I N 3.561 124.227 120.570 0.159 0.000 2.301 122 I HA 0.242 4.413 4.170 0.002 0.000 0.292 122 I C 0.060 176.219 176.117 0.072 0.000 1.046 122 I CA -0.602 60.820 61.300 0.202 0.000 1.282 122 I CB -0.065 38.198 38.000 0.438 0.000 1.409 122 I HN 0.547 nan 8.210 nan 0.000 0.484 123 C N 7.886 127.066 119.300 -0.200 0.000 2.376 123 C HA 0.772 5.233 4.460 0.002 0.000 0.335 123 C C -0.097 174.908 174.990 0.023 0.000 1.229 123 C CA -0.618 58.186 59.018 -0.356 0.000 1.867 123 C CB 0.546 27.663 27.740 -1.039 0.000 2.319 123 C HN 0.749 nan 8.230 nan 0.000 0.515 124 Y N -0.268 120.114 120.300 0.135 0.000 2.625 124 Y HA 0.779 5.330 4.550 0.002 0.000 0.338 124 Y C -1.208 174.711 175.900 0.032 0.000 1.123 124 Y CA -1.720 56.509 58.100 0.215 0.000 1.046 124 Y CB 0.762 39.279 38.460 0.096 0.000 1.299 124 Y HN 0.551 nan 8.280 nan 0.000 0.464 125 F N 1.734 121.499 119.950 -0.307 0.000 2.425 125 F HA 0.564 5.092 4.527 0.001 0.000 0.331 125 F C -0.599 175.138 175.800 -0.104 0.000 1.085 125 F CA -0.559 57.066 58.000 -0.625 0.000 1.028 125 F CB 1.446 39.737 39.000 -1.183 0.000 1.177 125 F HN 0.630 nan 8.300 nan 0.000 0.487 126 E N 3.350 123.224 120.200 -0.543 0.000 2.165 126 E HA 0.292 4.643 4.350 0.002 0.000 0.266 126 E C -0.664 175.759 176.600 -0.295 0.000 0.889 126 E CA -0.533 55.774 56.400 -0.155 0.000 0.756 126 E CB 1.610 31.379 29.700 0.115 0.000 1.131 126 E HN 0.708 nan 8.360 nan 0.000 0.411 127 Q N 1.811 121.634 119.800 0.039 0.000 2.642 127 Q HA 0.292 4.633 4.340 0.002 0.000 0.319 127 Q C 0.698 176.676 176.000 -0.037 0.000 1.030 127 Q CA 0.760 56.624 55.803 0.102 0.000 0.943 127 Q CB -0.364 28.471 28.738 0.162 0.000 1.323 127 Q HN 0.750 nan 8.270 nan 0.000 0.419 128 E N -1.458 118.641 120.200 -0.168 0.000 2.879 128 E HA 0.127 4.478 4.350 0.002 0.000 0.206 128 E C 1.520 177.906 176.600 -0.357 0.000 0.969 128 E CA 1.018 57.301 56.400 -0.194 0.000 1.496 128 E CB -0.548 29.067 29.700 -0.142 0.000 1.454 128 E HN 0.856 nan 8.360 nan 0.000 0.750 129 N N 0.559 118.868 118.700 -0.652 0.000 2.254 129 N HA 0.228 4.969 4.740 0.002 0.000 0.190 129 N C 0.813 175.637 175.510 -1.142 0.000 1.107 129 N CA 0.809 53.200 53.050 -1.099 0.000 0.869 129 N CB 0.427 37.725 38.487 -1.981 0.000 0.983 129 N HN 0.309 nan 8.380 nan 0.000 0.487 130 D N -0.463 119.489 120.400 -0.746 0.000 2.705 130 D HA -0.158 4.483 4.640 0.002 0.000 0.240 130 D C -0.105 176.018 176.300 -0.295 0.000 1.137 130 D CA 1.342 55.093 54.000 -0.415 0.000 0.677 130 D CB -1.938 38.773 40.800 -0.148 0.000 1.049 130 D HN 0.901 nan 8.370 nan 0.000 0.427 131 W N -1.931 118.861 121.300 -0.846 0.000 2.799 131 W HA 0.552 5.213 4.660 0.001 0.000 0.416 131 W C -1.117 174.993 176.519 -0.682 0.000 1.108 131 W CA -1.570 55.485 57.345 -0.484 0.000 1.169 131 W CB 0.242 29.617 29.460 -0.143 0.000 1.471 131 W HN -0.016 nan 8.180 nan 0.000 0.586 132 W N 2.575 123.815 121.300 -0.100 0.000 2.438 132 W HA 0.529 5.190 4.660 0.001 0.000 0.324 132 W C 0.250 176.322 176.519 -0.744 0.000 1.119 132 W CA -0.330 56.840 57.345 -0.291 0.000 1.221 132 W CB 1.388 30.831 29.460 -0.028 0.000 1.253 132 W HN 0.416 nan 8.180 nan 0.000 0.555 133 V N 0.408 119.955 119.914 -0.611 0.000 3.164 133 V HA 0.895 5.016 4.120 0.002 0.000 0.313 133 V C -0.423 175.299 176.094 -0.619 0.000 1.188 133 V CA -1.455 60.380 62.300 -0.775 0.000 1.058 133 V CB 1.486 32.719 31.823 -0.982 0.000 1.110 133 V HN 0.910 nan 8.190 nan 0.000 0.453 134 C N 0.083 119.080 119.300 -0.505 0.000 3.239 134 C HA 0.772 5.233 4.460 0.002 0.000 0.329 134 C C -1.013 173.806 174.990 -0.285 0.000 1.252 134 C CA -0.741 58.082 59.018 -0.326 0.000 1.323 134 C CB 1.018 28.630 27.740 -0.213 0.000 1.663 134 C HN 1.169 nan 8.230 nan 0.000 0.487 135 K N 0.924 121.238 120.400 -0.143 0.000 2.208 135 K HA 0.546 4.866 4.320 0.002 0.000 0.247 135 K C -0.775 175.894 176.600 0.114 0.000 0.953 135 K CA -0.392 55.786 56.287 -0.181 0.000 0.837 135 K CB 1.407 33.587 32.500 -0.533 0.000 1.131 135 K HN 0.831 nan 8.250 nan 0.000 0.431 136 H N 1.214 120.335 119.070 0.083 0.000 2.458 136 H HA 0.343 4.900 4.556 0.002 0.000 0.330 136 H C -0.433 174.973 175.328 0.129 0.000 1.111 136 H CA -0.803 55.290 56.048 0.075 0.000 1.245 136 H CB 1.370 31.126 29.762 -0.010 0.000 1.456 136 H HN 0.213 nan 8.280 nan 0.000 0.488 137 I N 3.774 124.378 120.570 0.057 0.000 2.307 137 I HA 0.096 4.267 4.170 0.002 0.000 0.289 137 I C 0.465 176.416 176.117 -0.277 0.000 1.021 137 I CA -0.080 61.071 61.300 -0.249 0.000 1.224 137 I CB 1.230 38.838 38.000 -0.653 0.000 1.376 137 I HN 0.661 nan 8.210 nan 0.000 0.470 138 K N 4.447 124.740 120.400 -0.178 0.000 2.309 138 K HA 0.237 4.558 4.320 0.002 0.000 0.210 138 K C 0.182 176.710 176.600 -0.119 0.000 1.114 138 K CA -0.031 56.169 56.287 -0.146 0.000 0.912 138 K CB 0.268 32.731 32.500 -0.062 0.000 1.198 138 K HN 0.380 nan 8.250 nan 0.000 0.471 139 K N 3.000 123.366 120.400 -0.056 0.000 2.270 139 K HA 0.092 4.413 4.320 0.002 0.000 0.276 139 K C -2.146 174.524 176.600 0.116 0.000 1.023 139 K CA -1.208 55.085 56.287 0.010 0.000 0.955 139 K CB 0.668 33.182 32.500 0.024 0.000 0.975 139 K HN 0.046 nan 8.250 nan 0.000 0.471 140 P HA 0.188 nan 4.420 nan 0.000 0.270 140 P C -0.424 176.884 177.300 0.013 0.000 1.754 140 P CA -0.183 62.941 63.100 0.040 0.000 1.202 140 P CB 0.038 31.746 31.700 0.013 0.000 1.592 141 I N 1.329 121.907 120.570 0.015 0.000 2.742 141 I HA -0.008 4.163 4.170 0.002 0.000 0.287 141 I C 1.608 177.683 176.117 -0.069 0.000 1.186 141 I CA 0.213 61.493 61.300 -0.033 0.000 1.417 141 I CB 0.510 38.465 38.000 -0.075 0.000 1.377 141 I HN -0.140 nan 8.210 nan 0.000 0.556 142 R N 3.253 123.703 120.500 -0.084 0.000 2.365 142 R HA 0.290 4.631 4.340 0.002 0.000 0.223 142 R C 0.293 176.522 176.300 -0.117 0.000 0.899 142 R CA 0.123 56.168 56.100 -0.092 0.000 1.059 142 R CB 0.560 30.810 30.300 -0.084 0.000 1.086 142 R HN 0.678 nan 8.270 nan 0.000 0.522 143 S N -1.327 114.290 115.700 -0.138 0.000 2.843 143 S HA 0.328 4.799 4.470 0.002 0.000 0.301 143 S C -0.857 173.651 174.600 -0.153 0.000 1.206 143 S CA -0.411 57.695 58.200 -0.157 0.000 0.875 143 S CB 1.242 64.318 63.200 -0.206 0.000 1.248 143 S HN 0.012 nan 8.310 nan 0.000 0.555 144 T N 1.801 116.256 114.554 -0.166 0.000 2.916 144 T HA 0.329 4.680 4.350 0.002 0.000 0.303 144 T C -0.437 174.179 174.700 -0.140 0.000 1.025 144 T CA -0.003 62.005 62.100 -0.154 0.000 1.142 144 T CB 0.386 69.153 68.868 -0.167 0.000 0.947 144 T HN 0.399 nan 8.240 nan 0.000 0.544 145 V N 6.052 125.893 119.914 -0.121 0.000 2.385 145 V HA 0.175 4.295 4.120 0.002 0.000 0.269 145 V C 1.108 177.154 176.094 -0.080 0.000 1.043 145 V CA -0.093 62.147 62.300 -0.100 0.000 0.906 145 V CB 0.780 32.542 31.823 -0.103 0.000 0.995 145 V HN 0.813 nan 8.190 nan 0.000 0.467 146 L N 3.512 124.699 121.223 -0.059 0.000 2.249 146 L HA 0.162 4.503 4.340 0.002 0.000 0.207 146 L C 0.933 177.805 176.870 0.003 0.000 1.090 146 L CA 0.649 55.476 54.840 -0.021 0.000 0.802 146 L CB 0.186 42.253 42.059 0.014 0.000 0.947 146 L HN 0.806 nan 8.230 nan 0.000 0.453 147 S N -0.958 114.740 115.700 -0.003 0.000 2.579 147 S HA 0.780 5.251 4.470 0.002 0.000 0.272 147 S C -0.927 173.660 174.600 -0.020 0.000 1.141 147 S CA -0.838 57.367 58.200 0.008 0.000 0.843 147 S CB 2.272 65.501 63.200 0.047 0.000 1.122 147 S HN -0.012 nan 8.310 nan 0.000 0.468 148 L N 0.792 122.009 121.223 -0.009 0.000 2.376 148 L HA 0.831 5.172 4.340 0.002 0.000 0.258 148 L C -1.616 175.263 176.870 0.016 0.000 1.013 148 L CA -0.577 54.235 54.840 -0.046 0.000 0.822 148 L CB 2.350 44.356 42.059 -0.087 0.000 1.388 148 L HN 0.862 nan 8.230 nan 0.000 0.413 149 D N -0.103 120.298 120.400 0.001 0.000 2.804 149 D HA 0.322 4.963 4.640 0.002 0.000 0.209 149 D C -1.727 174.744 176.300 0.284 0.000 1.314 149 D CA -0.272 53.833 54.000 0.174 0.000 0.894 149 D CB 1.115 42.033 40.800 0.197 0.000 1.615 149 D HN 0.205 nan 8.370 nan 0.000 0.571 150 W N 2.898 124.399 121.300 0.335 0.000 2.184 150 W HA 0.284 4.944 4.660 0.001 0.000 0.338 150 W C 1.101 177.811 176.519 0.319 0.000 1.257 150 W CA -0.350 57.196 57.345 0.335 0.000 1.243 150 W CB 0.569 30.182 29.460 0.256 0.000 1.122 150 W HN 0.325 nan 8.180 nan 0.000 0.585 151 H N 4.654 123.860 119.070 0.227 0.000 2.547 151 H HA 0.089 4.646 4.556 0.002 0.000 0.362 151 H C -1.365 173.933 175.328 -0.050 0.000 1.181 151 H CA -1.762 54.018 56.048 -0.446 0.000 1.376 151 H CB 1.521 30.830 29.762 -0.755 0.000 1.488 151 H HN 0.147 nan 8.280 nan 0.000 0.583 152 P HA -0.155 nan 4.420 nan 0.000 0.225 152 P C 0.514 177.924 177.300 0.183 0.000 1.148 152 P CA 1.176 64.285 63.100 0.016 0.000 0.779 152 P CB 0.118 31.748 31.700 -0.115 0.000 0.780 153 N N -1.204 117.748 118.700 0.420 0.000 2.521 153 N HA -0.035 4.706 4.740 0.002 0.000 0.188 153 N C 0.455 176.043 175.510 0.130 0.000 1.146 153 N CA 0.262 53.428 53.050 0.192 0.000 0.893 153 N CB -0.908 37.622 38.487 0.071 0.000 0.975 153 N HN -0.164 nan 8.380 nan 0.000 0.451 154 S N -2.428 113.380 115.700 0.180 0.000 3.380 154 S HA -0.141 4.330 4.470 0.002 0.000 0.300 154 S C 0.609 175.344 174.600 0.225 0.000 1.255 154 S CA 0.892 59.145 58.200 0.088 0.000 0.963 154 S CB -1.634 61.529 63.200 -0.062 0.000 1.106 154 S HN 0.367 nan 8.310 nan 0.000 0.629 155 V N -0.569 119.531 119.914 0.311 0.000 3.054 155 V HA 0.296 4.417 4.120 0.002 0.000 0.227 155 V C 0.919 177.210 176.094 0.328 0.000 1.252 155 V CA 0.373 62.868 62.300 0.325 0.000 1.279 155 V CB 0.024 31.913 31.823 0.109 0.000 1.118 155 V HN 0.419 nan 8.190 nan 0.000 0.504 156 L N 2.138 123.438 121.223 0.129 0.000 2.456 156 L HA 0.261 4.602 4.340 0.002 0.000 0.272 156 L C -0.583 176.422 176.870 0.226 0.000 1.189 156 L CA 0.267 55.149 54.840 0.069 0.000 0.846 156 L CB 0.753 42.694 42.059 -0.197 0.000 1.111 156 L HN 0.212 nan 8.230 nan 0.000 0.475 157 L N 3.519 124.827 121.223 0.141 0.000 2.438 157 L HA 0.691 5.032 4.340 0.002 0.000 0.270 157 L C -0.440 176.458 176.870 0.045 0.000 0.972 157 L CA -0.140 54.696 54.840 -0.006 0.000 0.831 157 L CB 1.686 43.481 42.059 -0.439 0.000 1.273 157 L HN 0.603 nan 8.230 nan 0.000 0.405 158 A N 3.937 126.767 122.820 0.018 0.000 2.306 158 A HA 0.967 5.288 4.320 0.002 0.000 0.314 158 A C -0.573 176.923 177.584 -0.147 0.000 1.164 158 A CA 0.121 52.043 52.037 -0.192 0.000 0.822 158 A CB 1.017 19.724 19.000 -0.488 0.000 1.130 158 A HN 1.321 nan 8.150 nan 0.000 0.496 159 A N 1.088 123.818 122.820 -0.150 0.000 2.455 159 A HA 0.767 5.088 4.320 0.002 0.000 0.300 159 A C -0.078 177.417 177.584 -0.149 0.000 1.040 159 A CA 0.040 52.018 52.037 -0.097 0.000 0.697 159 A CB 1.461 20.470 19.000 0.015 0.000 1.265 159 A HN 1.852 nan 8.150 nan 0.000 0.407 160 G N 0.788 109.522 108.800 -0.109 0.000 2.416 160 G HA2 0.586 4.547 3.960 0.002 0.000 0.324 160 G HA3 0.586 4.547 3.960 0.002 0.000 0.324 160 G C -0.471 174.380 174.900 -0.081 0.000 1.194 160 G CA -0.243 44.791 45.100 -0.110 0.000 0.922 160 G HN 0.840 nan 8.290 nan 0.000 0.467 161 S N 0.120 115.762 115.700 -0.096 0.000 2.671 161 S HA 0.289 4.760 4.470 0.002 0.000 0.299 161 S C 0.526 175.064 174.600 -0.104 0.000 1.116 161 S CA -0.541 57.595 58.200 -0.106 0.000 0.912 161 S CB 1.711 64.835 63.200 -0.127 0.000 1.130 161 S HN 0.632 nan 8.310 nan 0.000 0.501 162 C N 1.575 120.782 119.300 -0.156 0.000 2.539 162 C HA 0.045 4.506 4.460 0.002 0.000 0.271 162 C C 1.328 176.041 174.990 -0.461 0.000 1.412 162 C CA 0.030 58.953 59.018 -0.159 0.000 1.729 162 C CB -1.945 25.620 27.740 -0.292 0.000 1.739 162 C HN 0.935 nan 8.230 nan 0.000 0.570 163 D N -0.684 119.438 120.400 -0.464 0.000 2.370 163 D HA 0.069 4.710 4.640 0.002 0.000 0.230 163 D C 0.613 176.583 176.300 -0.550 0.000 1.143 163 D CA -0.559 53.052 54.000 -0.649 0.000 0.834 163 D CB -1.020 39.607 40.800 -0.288 0.000 0.944 163 D HN 0.474 nan 8.370 nan 0.000 0.504 164 F N -1.411 118.558 119.950 0.031 0.000 3.006 164 F HA -0.284 4.244 4.527 0.002 0.000 0.289 164 F C 0.277 176.038 175.800 -0.064 0.000 0.772 164 F CA 0.351 58.344 58.000 -0.012 0.000 1.162 164 F CB -1.697 37.282 39.000 -0.035 0.000 1.382 164 F HN 0.014 nan 8.300 nan 0.000 0.406 165 K N 0.389 120.767 120.400 -0.036 0.000 2.259 165 K HA 0.684 5.005 4.320 0.002 0.000 0.249 165 K C -0.391 175.999 176.600 -0.348 0.000 0.942 165 K CA -0.587 55.590 56.287 -0.183 0.000 0.816 165 K CB 2.322 34.699 32.500 -0.204 0.000 1.155 165 K HN 0.153 nan 8.250 nan 0.000 0.428 166 C N 2.911 121.828 119.300 -0.639 0.000 2.329 166 C HA 0.627 5.088 4.460 0.002 0.000 0.329 166 C C -0.467 174.087 174.990 -0.726 0.000 1.275 166 C CA -0.425 58.089 59.018 -0.841 0.000 1.726 166 C CB -0.121 26.540 27.740 -1.800 0.000 2.291 166 C HN 0.773 nan 8.230 nan 0.000 0.514 167 R N 4.504 124.676 120.500 -0.547 0.000 2.808 167 R HA 0.712 5.053 4.340 0.002 0.000 0.272 167 R C -1.442 174.541 176.300 -0.529 0.000 0.995 167 R CA -0.740 54.987 56.100 -0.621 0.000 0.917 167 R CB 1.860 31.717 30.300 -0.738 0.000 1.217 167 R HN 0.658 nan 8.270 nan 0.000 0.471 168 I N 2.013 122.234 120.570 -0.582 0.000 2.436 168 I HA 0.425 4.596 4.170 0.002 0.000 0.289 168 I C -1.017 174.797 176.117 -0.506 0.000 1.010 168 I CA -0.467 60.590 61.300 -0.405 0.000 1.098 168 I CB 1.244 39.018 38.000 -0.377 0.000 1.266 168 I HN 0.352 nan 8.210 nan 0.000 0.434 169 F N 2.638 122.503 119.950 -0.143 0.000 2.631 169 F HA 0.470 4.998 4.527 0.002 0.000 0.328 169 F C 0.443 176.171 175.800 -0.121 0.000 1.067 169 F CA -0.858 57.052 58.000 -0.151 0.000 0.969 169 F CB 2.006 40.876 39.000 -0.217 0.000 1.332 169 F HN 0.252 nan 8.300 nan 0.000 0.490 170 S N 0.515 116.279 115.700 0.107 0.000 2.462 170 S HA 0.694 5.165 4.470 0.002 0.000 0.294 170 S C -0.075 174.499 174.600 -0.043 0.000 1.144 170 S CA -0.237 58.005 58.200 0.070 0.000 1.088 170 S CB 1.066 64.326 63.200 0.099 0.000 1.009 170 S HN 0.771 nan 8.310 nan 0.000 0.484 171 A N 4.972 127.854 122.820 0.104 0.000 2.701 171 A HA 0.269 4.590 4.320 0.002 0.000 0.297 171 A C -0.032 177.830 177.584 0.463 0.000 1.197 171 A CA -0.594 51.522 52.037 0.133 0.000 0.963 171 A CB -0.505 18.658 19.000 0.272 0.000 1.175 171 A HN 0.949 nan 8.150 nan 0.000 0.531 172 Y N 1.283 121.739 120.300 0.261 0.000 2.729 172 Y HA 0.209 4.760 4.550 0.002 0.000 0.331 172 Y C -0.479 175.602 175.900 0.302 0.000 1.208 172 Y CA -0.032 58.217 58.100 0.248 0.000 1.521 172 Y CB 0.274 38.835 38.460 0.168 0.000 1.233 172 Y HN 0.228 nan 8.280 nan 0.000 0.539 173 I N 8.657 129.293 120.570 0.110 0.000 2.502 173 I HA 0.049 4.220 4.170 0.002 0.000 0.276 173 I C 0.575 176.465 176.117 -0.378 0.000 1.057 173 I CA -0.694 60.441 61.300 -0.274 0.000 1.163 173 I CB 1.377 39.189 38.000 -0.312 0.000 1.288 173 I HN 0.722 nan 8.210 nan 0.000 0.479 174 K N 4.248 124.229 120.400 -0.699 0.000 2.640 174 K HA -0.067 4.254 4.320 0.002 0.000 0.193 174 K C 0.393 176.890 176.600 -0.172 0.000 1.036 174 K CA 1.140 57.218 56.287 -0.349 0.000 0.962 174 K CB 0.139 32.417 32.500 -0.369 0.000 0.791 174 K HN 0.576 nan 8.250 nan 0.000 0.491 175 E N 0.767 120.810 120.200 -0.262 0.000 2.481 175 E HA 0.004 4.355 4.350 0.002 0.000 0.198 175 E C 1.120 177.631 176.600 -0.148 0.000 1.027 175 E CA 0.453 56.732 56.400 -0.202 0.000 0.900 175 E CB 0.792 30.333 29.700 -0.265 0.000 0.993 175 E HN 0.368 nan 8.360 nan 0.000 0.482 176 V N -2.323 117.516 119.914 -0.125 0.000 3.356 176 V HA 0.195 4.316 4.120 0.002 0.000 0.274 176 V C 0.072 176.181 176.094 0.025 0.000 1.631 176 V CA -0.301 61.977 62.300 -0.036 0.000 1.025 176 V CB 0.102 31.902 31.823 -0.038 0.000 0.840 176 V HN 0.190 nan 8.190 nan 0.000 0.419 177 E N -0.244 119.994 120.200 0.063 0.000 2.456 177 E HA 0.622 4.973 4.350 0.002 0.000 0.276 177 E C -1.426 175.276 176.600 0.169 0.000 0.981 177 E CA -0.988 55.481 56.400 0.114 0.000 0.814 177 E CB 1.631 31.415 29.700 0.139 0.000 1.382 177 E HN 0.115 nan 8.360 nan 0.000 0.459 178 E N 0.922 121.188 120.200 0.109 0.000 2.283 178 E HA 0.254 4.605 4.350 0.002 0.000 0.271 178 E C -0.353 176.238 176.600 -0.015 0.000 1.031 178 E CA -0.965 55.483 56.400 0.080 0.000 0.868 178 E CB 1.283 31.000 29.700 0.029 0.000 1.094 178 E HN 0.349 nan 8.360 nan 0.000 0.401 179 R N 2.885 123.374 120.500 -0.017 0.000 2.500 179 R HA -0.007 4.334 4.340 0.002 0.000 0.281 179 R C -2.033 174.090 176.300 -0.295 0.000 0.953 179 R CA -0.249 55.706 56.100 -0.242 0.000 1.108 179 R CB -0.130 30.143 30.300 -0.045 0.000 0.901 179 R HN 0.289 nan 8.270 nan 0.000 0.410 180 P HA 0.209 nan 4.420 nan 0.000 0.281 180 P C -1.217 175.995 177.300 -0.147 0.000 1.249 180 P CA -0.558 62.388 63.100 -0.258 0.000 0.810 180 P CB 1.337 32.860 31.700 -0.295 0.000 1.008 181 A N 3.500 126.266 122.820 -0.089 0.000 2.371 181 A HA 0.495 4.816 4.320 0.002 0.000 0.257 181 A C -2.005 175.551 177.584 -0.046 0.000 1.089 181 A CA -1.255 50.750 52.037 -0.052 0.000 0.794 181 A CB -1.381 17.602 19.000 -0.028 0.000 1.029 181 A HN 0.424 nan 8.150 nan 0.000 0.488 182 P HA 0.234 nan 4.420 nan 0.000 0.267 182 P C -0.161 177.134 177.300 -0.010 0.000 1.201 182 P CA 0.502 63.593 63.100 -0.016 0.000 0.775 182 P CB 0.549 32.244 31.700 -0.008 0.000 0.854 183 T N 2.044 116.600 114.554 0.003 0.000 2.883 183 T HA 0.324 4.675 4.350 0.002 0.000 0.301 183 T C -2.078 172.614 174.700 -0.013 0.000 1.158 183 T CA -1.081 61.027 62.100 0.013 0.000 1.007 183 T CB 1.516 70.413 68.868 0.050 0.000 1.186 183 T HN 0.106 nan 8.240 nan 0.000 0.499 184 P HA 0.027 nan 4.420 nan 0.000 0.228 184 P C 0.475 177.634 177.300 -0.235 0.000 1.151 184 P CA 0.795 63.767 63.100 -0.214 0.000 0.770 184 P CB 0.074 31.568 31.700 -0.343 0.000 0.786 185 W N -0.078 121.236 121.300 0.024 0.000 2.770 185 W HA 0.281 4.942 4.660 0.002 0.000 0.256 185 W C 1.025 177.560 176.519 0.027 0.000 1.291 185 W CA 0.700 58.066 57.345 0.035 0.000 1.396 185 W CB 0.244 29.735 29.460 0.052 0.000 1.114 185 W HN -0.069 nan 8.180 nan 0.000 0.637 186 G N -1.396 107.515 108.800 0.185 0.000 2.350 186 G HA2 0.060 4.021 3.960 0.002 0.000 0.305 186 G HA3 0.060 4.021 3.960 0.002 0.000 0.305 186 G C -0.092 174.852 174.900 0.073 0.000 1.479 186 G CA -0.274 44.898 45.100 0.120 0.000 0.949 186 G HN -0.215 nan 8.290 nan 0.000 0.651 187 S N -0.494 115.237 115.700 0.052 0.000 2.475 187 S HA 0.165 4.636 4.470 0.002 0.000 0.224 187 S C 0.749 175.369 174.600 0.033 0.000 1.042 187 S CA 0.454 58.672 58.200 0.031 0.000 0.935 187 S CB 0.125 63.340 63.200 0.025 0.000 0.801 187 S HN 0.422 nan 8.310 nan 0.000 0.509 188 K N 2.061 122.490 120.400 0.050 0.000 2.263 188 K HA 0.382 4.703 4.320 0.002 0.000 0.282 188 K C -0.697 175.946 176.600 0.072 0.000 1.089 188 K CA 0.303 56.626 56.287 0.059 0.000 0.907 188 K CB 0.641 33.179 32.500 0.062 0.000 1.148 188 K HN 0.298 nan 8.250 nan 0.000 0.470 189 M N 4.627 124.273 119.600 0.077 0.000 3.080 189 M HA 0.161 4.642 4.480 0.002 0.000 0.288 189 M C -2.215 174.208 176.300 0.205 0.000 1.224 189 M CA -1.525 53.835 55.300 0.101 0.000 0.787 189 M CB 1.102 33.728 32.600 0.043 0.000 1.368 189 M HN 0.099 nan 8.290 nan 0.000 0.511 190 P HA 0.027 nan 4.420 nan 0.000 0.274 190 P C -0.345 177.106 177.300 0.252 0.000 1.237 190 P CA -0.284 62.975 63.100 0.264 0.000 0.793 190 P CB 0.650 32.457 31.700 0.178 0.000 0.977 191 F N 1.561 121.583 119.950 0.120 0.000 2.604 191 F HA 0.213 4.741 4.527 0.002 0.000 0.393 191 F C 1.575 177.422 175.800 0.078 0.000 1.043 191 F CA 2.156 60.207 58.000 0.085 0.000 1.227 191 F CB -0.482 38.517 39.000 -0.001 0.000 1.016 191 F HN 0.740 nan 8.300 nan 0.000 0.556 192 G N 3.504 111.918 108.800 -0.642 0.000 2.199 192 G HA2 -0.336 3.625 3.960 0.002 0.000 0.254 192 G HA3 -0.336 3.625 3.960 0.002 0.000 0.254 192 G C 0.140 175.039 174.900 -0.000 0.000 0.982 192 G CA 0.150 45.016 45.100 -0.390 0.000 0.632 192 G HN 0.808 nan 8.290 nan 0.000 0.529 193 E N 0.313 120.543 120.200 0.050 0.000 2.415 193 E HA 0.386 4.736 4.350 0.002 0.000 0.263 193 E C 0.439 177.116 176.600 0.128 0.000 0.995 193 E CA -0.506 55.954 56.400 0.099 0.000 0.915 193 E CB 0.413 30.165 29.700 0.086 0.000 0.951 193 E HN 0.521 nan 8.360 nan 0.000 0.449 194 L N 6.200 127.467 121.223 0.074 0.000 2.325 194 L HA 0.114 4.455 4.340 0.002 0.000 0.284 194 L C 0.415 177.217 176.870 -0.114 0.000 1.089 194 L CA 0.248 55.010 54.840 -0.129 0.000 0.836 194 L CB 0.514 42.488 42.059 -0.141 0.000 1.184 194 L HN 0.744 nan 8.230 nan 0.000 0.444 195 M N 5.070 124.585 119.600 -0.142 0.000 2.325 195 M HA 0.178 4.659 4.480 0.002 0.000 0.265 195 M C 0.126 176.479 176.300 0.088 0.000 1.094 195 M CA 0.953 56.255 55.300 0.004 0.000 1.161 195 M CB -0.599 32.014 32.600 0.023 0.000 1.358 195 M HN 0.563 nan 8.290 nan 0.000 0.446 196 F N 0.137 119.940 119.950 -0.245 0.000 2.628 196 F HA 0.542 5.070 4.527 0.002 0.000 0.309 196 F C -1.455 174.151 175.800 -0.324 0.000 1.108 196 F CA -1.158 56.722 58.000 -0.200 0.000 0.971 196 F CB 1.569 40.451 39.000 -0.195 0.000 1.279 196 F HN 0.026 nan 8.300 nan 0.000 0.441 197 E N 3.354 122.698 120.200 -1.425 0.000 2.278 197 E HA 0.407 4.758 4.350 0.002 0.000 0.272 197 E C -1.184 174.615 176.600 -1.334 0.000 0.890 197 E CA -0.743 54.919 56.400 -1.230 0.000 0.770 197 E CB 1.838 31.177 29.700 -0.603 0.000 1.212 197 E HN 0.790 nan 8.360 nan 0.000 0.415 198 S N 2.384 117.404 115.700 -1.133 0.000 2.576 198 S HA 0.152 4.623 4.470 0.002 0.000 0.272 198 S C 0.095 174.566 174.600 -0.215 0.000 1.352 198 S CA -0.464 57.456 58.200 -0.467 0.000 1.021 198 S CB 0.925 63.945 63.200 -0.301 0.000 0.887 198 S HN 0.432 nan 8.310 nan 0.000 0.542 199 S N 0.736 116.433 115.700 -0.005 0.000 2.498 199 S HA 0.694 5.165 4.470 0.002 0.000 0.324 199 S C -0.420 174.208 174.600 0.047 0.000 1.071 199 S CA -0.389 57.815 58.200 0.006 0.000 1.113 199 S CB 0.354 63.577 63.200 0.038 0.000 0.976 199 S HN 1.462 nan 8.310 nan 0.000 0.462 200 S N 1.659 117.374 115.700 0.026 0.000 2.744 200 S HA 0.378 4.849 4.470 0.002 0.000 0.284 200 S C -0.888 173.724 174.600 0.019 0.000 0.979 200 S CA -0.371 57.843 58.200 0.024 0.000 0.870 200 S CB 0.714 63.953 63.200 0.064 0.000 1.094 200 S HN 0.990 nan 8.310 nan 0.000 0.458 201 S N 2.278 117.936 115.700 -0.071 0.000 2.499 201 S HA 0.549 5.020 4.470 0.002 0.000 0.238 201 S C -0.715 173.508 174.600 -0.628 0.000 1.205 201 S CA -0.213 57.883 58.200 -0.173 0.000 1.203 201 S CB -0.869 62.256 63.200 -0.125 0.000 0.954 201 S HN 0.740 nan 8.310 nan 0.000 0.484 202 C N 1.012 120.038 119.300 -0.457 0.000 2.547 202 C HA 0.853 5.314 4.460 0.002 0.000 0.313 202 C C 0.784 175.599 174.990 -0.292 0.000 1.191 202 C CA -0.315 58.390 59.018 -0.522 0.000 1.474 202 C CB 0.517 28.098 27.740 -0.265 0.000 2.081 202 C HN 0.881 nan 8.230 nan 0.000 0.476 203 G N 3.564 112.137 108.800 -0.378 0.000 3.490 203 G HA2 -0.181 3.779 3.960 0.002 0.000 0.646 203 G HA3 -0.181 3.779 3.960 0.002 0.000 0.646 203 G C -0.242 174.727 174.900 0.115 0.000 1.058 203 G CA -0.424 44.554 45.100 -0.204 0.000 1.199 203 G HN 0.737 nan 8.290 nan 0.000 0.569 204 W N 1.652 123.091 121.300 0.232 0.000 2.257 204 W HA 0.321 4.982 4.660 0.002 0.000 0.337 204 W C 0.597 177.034 176.519 -0.135 0.000 1.321 204 W CA -0.728 56.594 57.345 -0.038 0.000 1.267 204 W CB 0.141 29.450 29.460 -0.253 0.000 1.187 204 W HN 0.404 nan 8.180 nan 0.000 0.565 205 V N 5.470 125.449 119.914 0.109 0.000 2.338 205 V HA -0.040 4.081 4.120 0.002 0.000 0.255 205 V C 1.443 177.586 176.094 0.082 0.000 1.082 205 V CA -0.269 62.100 62.300 0.116 0.000 0.951 205 V CB -0.128 31.739 31.823 0.073 0.000 1.102 205 V HN 0.564 nan 8.190 nan 0.000 0.489 206 H N 3.388 122.592 119.070 0.225 0.000 2.389 206 H HA 0.099 4.656 4.556 0.002 0.000 0.299 206 H C 1.187 176.580 175.328 0.108 0.000 1.081 206 H CA 1.201 57.350 56.048 0.169 0.000 1.345 206 H CB 0.609 30.481 29.762 0.184 0.000 1.393 206 H HN 0.661 nan 8.280 nan 0.000 0.520 207 G N -0.073 108.871 108.800 0.239 0.000 2.706 207 G HA2 0.483 4.444 3.960 0.002 0.000 0.297 207 G HA3 0.483 4.444 3.960 0.002 0.000 0.297 207 G C -1.157 173.839 174.900 0.160 0.000 1.403 207 G CA -0.279 44.916 45.100 0.158 0.000 0.954 207 G HN 0.180 nan 8.290 nan 0.000 0.500 208 V N -2.098 117.883 119.914 0.111 0.000 2.841 208 V HA 0.869 4.989 4.120 0.002 0.000 0.310 208 V C -0.641 175.503 176.094 0.083 0.000 1.090 208 V CA -1.160 61.200 62.300 0.101 0.000 0.930 208 V CB 1.167 32.983 31.823 -0.011 0.000 1.014 208 V HN 1.127 nan 8.190 nan 0.000 0.425 209 C N 4.320 123.686 119.300 0.109 0.000 2.686 209 C HA 0.757 5.218 4.460 0.002 0.000 0.318 209 C C -0.799 174.379 174.990 0.314 0.000 1.160 209 C CA -0.505 58.641 59.018 0.214 0.000 1.396 209 C CB 1.106 28.999 27.740 0.255 0.000 1.924 209 C HN 0.950 nan 8.230 nan 0.000 0.471 210 F N 3.833 123.954 119.950 0.285 0.000 2.404 210 F HA 0.452 4.980 4.527 0.001 0.000 0.339 210 F C 1.274 177.008 175.800 -0.110 0.000 1.105 210 F CA -0.107 57.973 58.000 0.133 0.000 1.087 210 F CB 1.738 40.777 39.000 0.065 0.000 1.143 210 F HN 0.786 nan 8.300 nan 0.000 0.491 211 S N 2.655 118.115 115.700 -0.401 0.000 2.596 211 S HA 0.274 4.745 4.470 0.002 0.000 0.260 211 S C 1.143 175.535 174.600 -0.347 0.000 1.336 211 S CA -0.317 57.239 58.200 -1.073 0.000 0.993 211 S CB 1.222 63.691 63.200 -1.217 0.000 0.923 211 S HN 0.828 nan 8.310 nan 0.000 0.567 212 A N 1.815 124.481 122.820 -0.257 0.000 1.917 212 A HA -0.190 4.131 4.320 0.002 0.000 0.219 212 A C 1.874 179.375 177.584 -0.138 0.000 1.182 212 A CA 2.075 54.044 52.037 -0.113 0.000 0.633 212 A CB -1.488 17.483 19.000 -0.049 0.000 0.819 212 A HN 1.042 nan 8.150 nan 0.000 0.448 213 N N -1.924 116.684 118.700 -0.152 0.000 2.336 213 N HA 0.306 5.047 4.740 0.002 0.000 0.189 213 N C 0.990 176.371 175.510 -0.214 0.000 1.113 213 N CA 1.147 54.117 53.050 -0.134 0.000 0.858 213 N CB -0.166 38.278 38.487 -0.072 0.000 0.970 213 N HN 0.771 nan 8.380 nan 0.000 0.471 214 G N -0.282 108.341 108.800 -0.295 0.000 2.168 214 G HA2 -0.370 3.591 3.960 0.002 0.000 0.263 214 G HA3 -0.370 3.591 3.960 0.002 0.000 0.263 214 G C 1.015 176.031 174.900 0.193 0.000 0.977 214 G CA 0.825 45.678 45.100 -0.411 0.000 0.659 214 G HN 0.778 nan 8.290 nan 0.000 0.533 215 S N -1.180 114.585 115.700 0.109 0.000 2.527 215 S HA 0.371 4.842 4.470 0.002 0.000 0.222 215 S C 0.962 175.650 174.600 0.145 0.000 0.985 215 S CA 0.563 58.794 58.200 0.052 0.000 0.921 215 S CB 0.416 63.570 63.200 -0.078 0.000 0.772 215 S HN 0.632 nan 8.310 nan 0.000 0.529 216 R N -0.012 120.647 120.500 0.265 0.000 2.686 216 R HA 0.747 5.088 4.340 0.002 0.000 0.286 216 R C -1.836 174.718 176.300 0.424 0.000 0.969 216 R CA -0.595 55.677 56.100 0.286 0.000 0.898 216 R CB 2.399 32.752 30.300 0.089 0.000 1.183 216 R HN 0.144 nan 8.270 nan 0.000 0.456 217 V N 1.529 121.687 119.914 0.406 0.000 2.656 217 V HA 0.868 4.989 4.120 0.002 0.000 0.307 217 V C -1.195 175.103 176.094 0.340 0.000 1.051 217 V CA -0.401 62.023 62.300 0.208 0.000 0.893 217 V CB 1.788 33.463 31.823 -0.246 0.000 0.999 217 V HN 0.935 nan 8.190 nan 0.000 0.426 218 A N 5.790 128.808 122.820 0.329 0.000 2.413 218 A HA 1.038 5.359 4.320 0.002 0.000 0.307 218 A C -1.446 176.287 177.584 0.248 0.000 1.087 218 A CA -0.505 51.602 52.037 0.118 0.000 0.750 218 A CB 1.502 20.348 19.000 -0.257 0.000 1.296 218 A HN 1.730 nan 8.150 nan 0.000 0.423 219 W N 0.318 121.550 121.300 -0.113 0.000 3.296 219 W HA 0.606 5.267 4.660 0.002 0.000 0.314 219 W C -1.574 174.895 176.519 -0.084 0.000 1.238 219 W CA -1.061 56.236 57.345 -0.079 0.000 1.193 219 W CB 0.741 30.171 29.460 -0.051 0.000 1.383 219 W HN 0.864 nan 8.180 nan 0.000 0.545 220 V N 0.683 120.670 119.914 0.121 0.000 2.555 220 V HA 0.854 4.975 4.120 0.002 0.000 0.302 220 V C -0.351 175.856 176.094 0.189 0.000 1.038 220 V CA -0.635 61.684 62.300 0.031 0.000 0.887 220 V CB 0.991 32.825 31.823 0.018 0.000 0.991 220 V HN 0.675 nan 8.190 nan 0.000 0.434 221 S N 1.156 116.935 115.700 0.133 0.000 2.648 221 S HA 0.454 4.925 4.470 0.002 0.000 0.305 221 S C 0.493 175.194 174.600 0.169 0.000 1.094 221 S CA -0.366 57.941 58.200 0.177 0.000 0.983 221 S CB 1.430 64.724 63.200 0.156 0.000 1.101 221 S HN 1.007 nan 8.310 nan 0.000 0.514 222 H N 1.460 120.569 119.070 0.064 0.000 2.545 222 H HA -0.043 4.514 4.556 0.002 0.000 0.282 222 H C 1.136 176.425 175.328 -0.065 0.000 1.020 222 H CA 1.597 57.686 56.048 0.068 0.000 1.243 222 H CB 0.142 29.817 29.762 -0.146 0.000 1.377 222 H HN 0.573 nan 8.280 nan 0.000 0.581 223 D N -0.933 119.422 120.400 -0.075 0.000 2.352 223 D HA -0.015 4.626 4.640 0.002 0.000 0.236 223 D C -0.070 176.163 176.300 -0.110 0.000 1.148 223 D CA 0.385 54.314 54.000 -0.118 0.000 0.844 223 D CB -0.475 40.249 40.800 -0.128 0.000 0.933 223 D HN 0.074 nan 8.370 nan 0.000 0.507 224 S N -0.568 115.066 115.700 -0.110 0.000 3.711 224 S HA -0.135 4.336 4.470 0.002 0.000 0.374 224 S C 0.081 174.620 174.600 -0.102 0.000 0.969 224 S CA 0.948 59.089 58.200 -0.098 0.000 1.198 224 S CB -2.096 61.044 63.200 -0.101 0.000 0.903 224 S HN 0.854 nan 8.310 nan 0.000 0.493 225 T N -2.557 111.925 114.554 -0.120 0.000 2.900 225 T HA 0.765 5.116 4.350 0.002 0.000 0.295 225 T C -0.490 174.045 174.700 -0.276 0.000 1.044 225 T CA -0.653 61.340 62.100 -0.178 0.000 0.995 225 T CB 2.213 70.988 68.868 -0.155 0.000 1.072 225 T HN 0.460 nan 8.240 nan 0.000 0.473 226 V N 1.517 121.176 119.914 -0.424 0.000 2.495 226 V HA 0.717 4.838 4.120 0.002 0.000 0.298 226 V C -0.820 174.885 176.094 -0.648 0.000 1.031 226 V CA -0.455 61.484 62.300 -0.602 0.000 0.871 226 V CB 0.703 31.942 31.823 -0.972 0.000 0.988 226 V HN 1.311 nan 8.190 nan 0.000 0.432 227 C N 5.899 124.663 119.300 -0.894 0.000 2.779 227 C HA 0.776 5.237 4.460 0.002 0.000 0.314 227 C C -0.474 173.901 174.990 -1.024 0.000 1.231 227 C CA -0.950 57.411 59.018 -1.094 0.000 1.652 227 C CB 1.425 28.083 27.740 -1.802 0.000 2.198 227 C HN 0.970 nan 8.230 nan 0.000 0.483 228 L N 1.918 122.708 121.223 -0.721 0.000 2.516 228 L HA 0.707 5.048 4.340 0.002 0.000 0.267 228 L C -0.571 176.182 176.870 -0.196 0.000 0.957 228 L CA -0.013 54.582 54.840 -0.408 0.000 0.860 228 L CB 1.175 42.953 42.059 -0.468 0.000 1.265 228 L HN 0.858 nan 8.230 nan 0.000 0.403 229 A N 2.853 125.722 122.820 0.081 0.000 2.276 229 A HA 0.519 4.840 4.320 0.002 0.000 0.316 229 A C -0.964 176.671 177.584 0.086 0.000 1.229 229 A CA -0.443 51.656 52.037 0.104 0.000 0.851 229 A CB 0.833 19.813 19.000 -0.033 0.000 1.165 229 A HN 0.664 nan 8.150 nan 0.000 0.513 230 D N 2.912 123.309 120.400 -0.006 0.000 2.412 230 D HA 0.500 5.141 4.640 0.002 0.000 0.224 230 D C 1.072 177.226 176.300 -0.243 0.000 1.093 230 D CA 0.345 54.311 54.000 -0.056 0.000 0.850 230 D CB 1.472 42.306 40.800 0.058 0.000 1.046 230 D HN 0.479 nan 8.370 nan 0.000 0.507 231 A N 3.641 126.102 122.820 -0.600 0.000 2.019 231 A HA -0.143 4.178 4.320 0.002 0.000 0.219 231 A C 1.612 178.912 177.584 -0.473 0.000 1.164 231 A CA 1.014 52.459 52.037 -0.985 0.000 0.644 231 A CB 0.045 17.862 19.000 -1.972 0.000 0.805 231 A HN 0.486 nan 8.150 nan 0.000 0.449 232 D N -0.288 119.941 120.400 -0.285 0.000 2.317 232 D HA -0.008 4.633 4.640 0.002 0.000 0.211 232 D C 0.622 176.865 176.300 -0.094 0.000 0.966 232 D CA 0.839 54.745 54.000 -0.157 0.000 0.876 232 D CB 0.026 40.772 40.800 -0.090 0.000 0.927 232 D HN 0.444 nan 8.370 nan 0.000 0.519 233 K N 1.188 121.541 120.400 -0.078 0.000 3.109 233 K HA 0.098 4.419 4.320 0.002 0.000 0.214 233 K C -0.173 176.411 176.600 -0.028 0.000 1.196 233 K CA -0.374 55.898 56.287 -0.025 0.000 1.115 233 K CB 0.797 33.314 32.500 0.029 0.000 1.103 233 K HN -0.248 nan 8.250 nan 0.000 0.467 234 K N 0.668 121.033 120.400 -0.059 0.000 3.071 234 K HA -0.220 4.101 4.320 0.002 0.000 0.265 234 K C 0.052 176.652 176.600 -0.001 0.000 1.060 234 K CA 0.736 57.006 56.287 -0.028 0.000 0.767 234 K CB -1.853 30.652 32.500 0.008 0.000 1.241 234 K HN 0.711 nan 8.250 nan 0.000 0.486 235 M N -3.201 116.357 119.600 -0.070 0.000 2.576 235 M HA -0.297 4.184 4.480 0.002 0.000 0.200 235 M C 0.470 176.812 176.300 0.071 0.000 0.487 235 M CA 1.377 56.664 55.300 -0.020 0.000 0.553 235 M CB -1.717 30.965 32.600 0.137 0.000 2.042 235 M HN 0.431 nan 8.290 nan 0.000 0.758 236 A N 0.465 123.320 122.820 0.058 0.000 2.445 236 A HA 0.512 4.833 4.320 0.002 0.000 0.242 236 A C 0.320 177.968 177.584 0.107 0.000 1.075 236 A CA -0.158 51.936 52.037 0.096 0.000 0.777 236 A CB 0.496 19.545 19.000 0.081 0.000 1.013 236 A HN 0.292 nan 8.150 nan 0.000 0.493 237 V N 1.924 121.917 119.914 0.133 0.000 2.378 237 V HA 0.545 4.666 4.120 0.002 0.000 0.288 237 V C 0.589 176.710 176.094 0.045 0.000 1.016 237 V CA -0.241 62.129 62.300 0.117 0.000 0.840 237 V CB 1.038 33.009 31.823 0.247 0.000 0.994 237 V HN 1.149 nan 8.190 nan 0.000 0.431 238 A N 3.852 126.661 122.820 -0.019 0.000 2.328 238 A HA 0.751 5.072 4.320 0.002 0.000 0.284 238 A C 0.233 177.739 177.584 -0.130 0.000 1.160 238 A CA -0.142 51.887 52.037 -0.013 0.000 0.818 238 A CB 0.545 19.593 19.000 0.080 0.000 1.087 238 A HN 0.715 nan 8.150 nan 0.000 0.504 239 T N 2.058 116.555 114.554 -0.095 0.000 2.876 239 T HA 0.564 4.915 4.350 0.002 0.000 0.289 239 T C -1.264 173.363 174.700 -0.121 0.000 1.014 239 T CA -0.204 61.806 62.100 -0.151 0.000 0.986 239 T CB 1.130 69.938 68.868 -0.100 0.000 1.021 239 T HN 0.652 nan 8.240 nan 0.000 0.458 240 L N 3.270 124.389 121.223 -0.174 0.000 2.441 240 L HA 0.819 5.160 4.340 0.002 0.000 0.270 240 L C -0.655 176.138 176.870 -0.129 0.000 0.973 240 L CA -0.588 54.182 54.840 -0.117 0.000 0.842 240 L CB 1.145 43.140 42.059 -0.106 0.000 1.239 240 L HN 0.730 nan 8.230 nan 0.000 0.406 241 A N 3.392 126.164 122.820 -0.080 0.000 2.320 241 A HA 0.662 4.983 4.320 0.002 0.000 0.287 241 A C 0.103 177.649 177.584 -0.064 0.000 1.181 241 A CA -0.085 51.904 52.037 -0.080 0.000 0.831 241 A CB 0.568 19.528 19.000 -0.067 0.000 1.102 241 A HN 0.796 nan 8.150 nan 0.000 0.513 242 S N 1.157 116.816 115.700 -0.069 0.000 2.632 242 S HA 0.233 4.704 4.470 0.002 0.000 0.271 242 S C 0.702 175.246 174.600 -0.093 0.000 1.260 242 S CA -0.321 57.836 58.200 -0.072 0.000 1.010 242 S CB 0.707 63.888 63.200 -0.032 0.000 0.965 242 S HN 0.696 nan 8.310 nan 0.000 0.534 243 E N 0.769 120.893 120.200 -0.128 0.000 2.479 243 E HA 0.093 4.444 4.350 0.002 0.000 0.193 243 E C 0.654 177.205 176.600 -0.082 0.000 1.049 243 E CA 0.265 56.603 56.400 -0.104 0.000 0.870 243 E CB 0.416 30.044 29.700 -0.120 0.000 0.944 243 E HN 0.819 nan 8.360 nan 0.000 0.492 244 T N -2.478 112.027 114.554 -0.083 0.000 2.735 244 T HA 0.446 4.797 4.350 0.002 0.000 0.262 244 T C 0.412 175.074 174.700 -0.063 0.000 0.955 244 T CA -0.871 61.196 62.100 -0.055 0.000 1.022 244 T CB 0.521 69.370 68.868 -0.031 0.000 1.455 244 T HN -0.134 nan 8.240 nan 0.000 0.583 245 L N 1.588 122.773 121.223 -0.063 0.000 2.464 245 L HA 0.358 4.699 4.340 0.002 0.000 0.264 245 L C -2.192 174.634 176.870 -0.073 0.000 1.199 245 L CA -2.135 52.663 54.840 -0.070 0.000 0.818 245 L CB -0.185 41.852 42.059 -0.037 0.000 1.102 245 L HN 0.470 nan 8.230 nan 0.000 0.473 246 P HA 0.049 nan 4.420 nan 0.000 0.265 246 P C -0.735 176.555 177.300 -0.016 0.000 1.193 246 P CA 0.173 63.218 63.100 -0.091 0.000 0.765 246 P CB 0.370 31.889 31.700 -0.302 0.000 0.823 247 L N 3.354 124.571 121.223 -0.010 0.000 2.399 247 L HA 0.277 4.618 4.340 0.002 0.000 0.266 247 L C 1.458 178.309 176.870 -0.031 0.000 1.114 247 L CA -0.264 54.557 54.840 -0.032 0.000 0.804 247 L CB 0.493 42.557 42.059 0.008 0.000 1.146 247 L HN 0.369 nan 8.230 nan 0.000 0.451 248 L N 1.682 122.837 121.223 -0.115 0.000 2.749 248 L HA 0.461 4.801 4.340 0.002 0.000 0.242 248 L C 0.330 177.198 176.870 -0.004 0.000 1.103 248 L CA 0.034 54.791 54.840 -0.138 0.000 0.906 248 L CB 0.525 42.393 42.059 -0.318 0.000 1.228 248 L HN 0.666 nan 8.230 nan 0.000 0.517 249 A N 0.172 122.986 122.820 -0.009 0.000 2.515 249 A HA 0.752 5.073 4.320 0.002 0.000 0.298 249 A C -1.550 176.037 177.584 0.004 0.000 1.059 249 A CA -0.441 51.608 52.037 0.020 0.000 0.698 249 A CB 2.585 21.598 19.000 0.022 0.000 1.289 249 A HN -0.175 nan 8.150 nan 0.000 0.404 250 V N 0.496 120.416 119.914 0.010 0.000 3.120 250 V HA 0.921 5.042 4.120 0.002 0.000 0.303 250 V C -0.886 175.191 176.094 -0.028 0.000 1.238 250 V CA 0.495 62.772 62.300 -0.038 0.000 1.008 250 V CB 2.260 34.041 31.823 -0.071 0.000 1.064 250 V HN 1.636 nan 8.190 nan 0.000 0.434 251 T N 4.278 118.780 114.554 -0.087 0.000 2.885 251 T HA 0.613 4.964 4.350 0.002 0.000 0.322 251 T C -1.548 173.105 174.700 -0.078 0.000 1.387 251 T CA -0.257 61.838 62.100 -0.009 0.000 1.041 251 T CB 1.064 69.956 68.868 0.040 0.000 1.287 251 T HN 0.494 nan 8.240 nan 0.000 0.491 252 F N 3.281 123.251 119.950 0.033 0.000 2.389 252 F HA 0.444 4.972 4.527 0.002 0.000 0.337 252 F C 1.585 177.401 175.800 0.027 0.000 1.112 252 F CA -0.467 57.554 58.000 0.036 0.000 1.192 252 F CB 0.965 40.005 39.000 0.067 0.000 1.185 252 F HN 0.543 nan 8.300 nan 0.000 0.552 253 I N -1.322 119.366 120.570 0.195 0.000 4.154 253 I HA 0.347 4.518 4.170 0.002 0.000 0.334 253 I C -0.020 176.192 176.117 0.158 0.000 1.371 253 I CA 0.008 61.391 61.300 0.138 0.000 1.110 253 I CB 0.247 38.284 38.000 0.062 0.000 1.085 253 I HN 0.543 nan 8.210 nan 0.000 0.398 254 T N -3.880 110.801 114.554 0.212 0.000 2.693 254 T HA 0.281 4.632 4.350 0.002 0.000 0.304 254 T C 0.262 175.107 174.700 0.241 0.000 1.471 254 T CA -0.530 61.674 62.100 0.174 0.000 0.993 254 T CB 1.619 70.567 68.868 0.134 0.000 1.554 254 T HN -0.067 nan 8.240 nan 0.000 0.496 255 E N 0.449 120.739 120.200 0.151 0.000 2.265 255 E HA 0.028 4.379 4.350 0.002 0.000 0.196 255 E C 1.316 178.090 176.600 0.290 0.000 0.996 255 E CA 1.067 57.539 56.400 0.120 0.000 0.832 255 E CB -0.104 29.632 29.700 0.061 0.000 0.756 255 E HN 0.595 nan 8.360 nan 0.000 0.491 256 S N -0.596 115.280 115.700 0.292 0.000 2.701 256 S HA 0.191 4.662 4.470 0.002 0.000 0.242 256 S C 0.153 174.912 174.600 0.266 0.000 1.025 256 S CA -0.280 58.116 58.200 0.327 0.000 1.016 256 S CB 0.988 64.321 63.200 0.222 0.000 0.977 256 S HN -0.108 nan 8.310 nan 0.000 0.546 257 S N 1.623 117.465 115.700 0.236 0.000 2.502 257 S HA 0.699 5.170 4.470 0.002 0.000 0.304 257 S C -0.852 173.758 174.600 0.017 0.000 1.097 257 S CA -0.554 57.714 58.200 0.113 0.000 1.045 257 S CB 1.291 64.539 63.200 0.079 0.000 1.019 257 S HN 0.231 nan 8.310 nan 0.000 0.481 258 L N 2.559 123.736 121.223 -0.077 0.000 2.354 258 L HA 0.760 5.101 4.340 0.002 0.000 0.269 258 L C -0.953 175.852 176.870 -0.109 0.000 1.005 258 L CA -0.946 53.776 54.840 -0.198 0.000 0.819 258 L CB 1.919 43.794 42.059 -0.306 0.000 1.311 258 L HN 0.300 nan 8.230 nan 0.000 0.423 259 V N 1.473 121.270 119.914 -0.195 0.000 2.540 259 V HA 0.884 5.005 4.120 0.002 0.000 0.302 259 V C -0.264 175.716 176.094 -0.190 0.000 1.035 259 V CA -0.362 61.767 62.300 -0.283 0.000 0.873 259 V CB 1.690 33.125 31.823 -0.646 0.000 0.992 259 V HN 0.896 nan 8.190 nan 0.000 0.428 260 A N 3.572 126.339 122.820 -0.088 0.000 2.527 260 A HA 1.074 5.395 4.320 0.002 0.000 0.293 260 A C -0.657 176.899 177.584 -0.046 0.000 1.117 260 A CA -0.155 51.873 52.037 -0.015 0.000 0.723 260 A CB 2.148 21.236 19.000 0.148 0.000 1.313 260 A HN 1.672 nan 8.150 nan 0.000 0.411 261 A N -0.795 121.992 122.820 -0.055 0.000 2.609 261 A HA 0.984 5.305 4.320 0.002 0.000 0.291 261 A C -0.009 177.495 177.584 -0.134 0.000 1.096 261 A CA 0.151 52.129 52.037 -0.100 0.000 0.684 261 A CB 1.165 20.114 19.000 -0.085 0.000 1.282 261 A HN 2.563 nan 8.150 nan 0.000 0.412 262 G N -0.901 107.775 108.800 -0.207 0.000 2.704 262 G HA2 0.350 4.311 3.960 0.002 0.000 0.118 262 G HA3 0.350 4.311 3.960 0.002 0.000 0.118 262 G C 0.136 174.849 174.900 -0.311 0.000 1.197 262 G CA 0.030 44.969 45.100 -0.269 0.000 1.152 262 G HN 0.669 nan 8.290 nan 0.000 0.571 263 H N 0.847 119.822 119.070 -0.159 0.000 2.545 263 H HA 0.020 4.577 4.556 0.002 0.000 0.282 263 H C 1.443 176.675 175.328 -0.161 0.000 1.020 263 H CA 1.334 57.306 56.048 -0.125 0.000 1.243 263 H CB 0.346 30.053 29.762 -0.093 0.000 1.377 263 H HN 0.287 nan 8.280 nan 0.000 0.581 264 D N -0.315 119.955 120.400 -0.216 0.000 2.277 264 D HA -0.038 4.603 4.640 0.002 0.000 0.208 264 D C 1.107 177.165 176.300 -0.403 0.000 0.962 264 D CA 0.545 54.297 54.000 -0.413 0.000 0.865 264 D CB 0.224 40.462 40.800 -0.936 0.000 0.939 264 D HN 0.328 nan 8.370 nan 0.000 0.510 265 C N -0.782 118.338 119.300 -0.300 0.000 4.657 265 C HA -0.186 4.275 4.460 0.002 0.000 0.259 265 C C -0.171 174.899 174.990 0.132 0.000 1.235 265 C CA -0.183 58.812 59.018 -0.039 0.000 1.733 265 C CB -2.972 24.847 27.740 0.132 0.000 1.495 265 C HN 0.391 nan 8.230 nan 0.000 0.704 266 F N -1.891 118.118 119.950 0.098 0.000 2.619 266 F HA 0.838 5.366 4.527 0.002 0.000 0.308 266 F C -2.790 172.995 175.800 -0.026 0.000 1.097 266 F CA -2.970 55.089 58.000 0.098 0.000 0.953 266 F CB 0.429 39.493 39.000 0.107 0.000 1.287 266 F HN -0.156 nan 8.300 nan 0.000 0.446 267 P HA 0.381 nan 4.420 nan 0.000 0.271 267 P C -0.926 176.379 177.300 0.009 0.000 1.218 267 P CA -0.155 62.882 63.100 -0.105 0.000 0.780 267 P CB 1.994 33.440 31.700 -0.425 0.000 0.901 268 V N 0.306 120.174 119.914 -0.076 0.000 3.078 268 V HA 0.634 4.755 4.120 0.002 0.000 0.311 268 V C -0.846 175.024 176.094 -0.373 0.000 1.138 268 V CA -1.294 60.912 62.300 -0.156 0.000 1.007 268 V CB 1.849 33.655 31.823 -0.030 0.000 1.045 268 V HN 0.421 nan 8.190 nan 0.000 0.432 269 L N 2.487 123.380 121.223 -0.550 0.000 2.317 269 L HA 0.830 5.171 4.340 0.002 0.000 0.281 269 L C -1.258 175.187 176.870 -0.708 0.000 1.024 269 L CA -0.063 54.481 54.840 -0.494 0.000 0.810 269 L CB 1.237 43.087 42.059 -0.348 0.000 1.240 269 L HN 0.684 nan 8.230 nan 0.000 0.427 270 F N 1.965 121.833 119.950 -0.137 0.000 2.540 270 F HA 0.668 5.195 4.527 0.002 0.000 0.317 270 F C 0.107 175.869 175.800 -0.064 0.000 1.104 270 F CA -0.503 57.446 58.000 -0.086 0.000 0.913 270 F CB 2.505 41.457 39.000 -0.080 0.000 1.170 270 F HN 0.578 nan 8.300 nan 0.000 0.450 271 T N -0.573 114.085 114.554 0.174 0.000 2.887 271 T HA 0.512 4.863 4.350 0.002 0.000 0.288 271 T C -1.651 173.176 174.700 0.212 0.000 1.021 271 T CA -0.761 61.423 62.100 0.141 0.000 1.000 271 T CB 1.834 70.743 68.868 0.068 0.000 1.034 271 T HN 0.464 nan 8.240 nan 0.000 0.467 272 Y N 1.743 122.079 120.300 0.059 0.000 2.335 272 Y HA 0.463 5.014 4.550 0.002 0.000 0.338 272 Y C -0.638 175.290 175.900 0.047 0.000 0.977 272 Y CA -1.492 56.640 58.100 0.053 0.000 1.114 272 Y CB 1.536 40.041 38.460 0.074 0.000 1.182 272 Y HN 0.826 nan 8.280 nan 0.000 0.463 273 D N 4.132 124.297 120.400 -0.392 0.000 2.456 273 D HA 0.053 4.694 4.640 0.002 0.000 0.219 273 D C 0.728 176.564 176.300 -0.772 0.000 1.126 273 D CA 0.246 54.002 54.000 -0.408 0.000 0.890 273 D CB 1.578 42.261 40.800 -0.194 0.000 1.025 273 D HN 0.773 nan 8.370 nan 0.000 0.511 274 S N 2.915 118.179 115.700 -0.727 0.000 2.400 274 S HA -0.194 4.277 4.470 0.002 0.000 0.232 274 S C 1.845 176.277 174.600 -0.279 0.000 1.025 274 S CA 1.594 59.451 58.200 -0.571 0.000 0.993 274 S CB 0.129 63.202 63.200 -0.211 0.000 0.808 274 S HN 0.597 nan 8.310 nan 0.000 0.478 275 A N 0.421 123.120 122.820 -0.201 0.000 1.929 275 A HA 0.434 4.755 4.320 0.002 0.000 0.216 275 A C 2.247 179.773 177.584 -0.097 0.000 1.176 275 A CA 1.424 53.394 52.037 -0.112 0.000 0.628 275 A CB -0.833 18.118 19.000 -0.081 0.000 0.816 275 A HN 0.710 nan 8.150 nan 0.000 0.444 276 A N -1.941 120.804 122.820 -0.125 0.000 2.169 276 A HA 0.434 4.755 4.320 0.002 0.000 0.210 276 A C 1.730 179.279 177.584 -0.059 0.000 1.168 276 A CA 1.135 53.126 52.037 -0.076 0.000 0.813 276 A CB -0.670 18.293 19.000 -0.063 0.000 0.861 276 A HN 1.834 nan 8.150 nan 0.000 0.481 277 G N -0.316 108.411 108.800 -0.122 0.000 2.246 277 G HA2 -0.276 3.685 3.960 0.002 0.000 0.273 277 G HA3 -0.276 3.685 3.960 0.002 0.000 0.273 277 G C 0.021 174.994 174.900 0.122 0.000 1.055 277 G CA 0.811 45.929 45.100 0.031 0.000 0.851 277 G HN 0.753 nan 8.290 nan 0.000 0.500 278 K N -0.306 120.116 120.400 0.036 0.000 2.324 278 K HA 0.712 5.033 4.320 0.002 0.000 0.253 278 K C 0.132 176.824 176.600 0.154 0.000 0.932 278 K CA -1.056 55.283 56.287 0.087 0.000 0.799 278 K CB 0.976 33.494 32.500 0.030 0.000 1.154 278 K HN 0.120 nan 8.250 nan 0.000 0.425 279 L N 2.468 123.787 121.223 0.160 0.000 2.312 279 L HA 0.373 4.714 4.340 0.002 0.000 0.281 279 L C -0.465 176.495 176.870 0.151 0.000 1.070 279 L CA -0.303 54.635 54.840 0.163 0.000 0.805 279 L CB 1.857 43.936 42.059 0.034 0.000 1.174 279 L HN 0.670 nan 8.230 nan 0.000 0.434 280 S N 2.070 117.891 115.700 0.202 0.000 2.548 280 S HA 0.417 4.888 4.470 0.002 0.000 0.286 280 S C -0.852 173.939 174.600 0.319 0.000 1.098 280 S CA -0.533 57.796 58.200 0.215 0.000 0.930 280 S CB 1.702 64.976 63.200 0.123 0.000 1.070 280 S HN 0.349 nan 8.310 nan 0.000 0.480 281 F N 2.795 122.834 119.950 0.148 0.000 2.466 281 F HA 0.478 5.005 4.527 0.002 0.000 0.363 281 F C 1.180 176.929 175.800 -0.085 0.000 1.109 281 F CA -0.649 57.363 58.000 0.020 0.000 1.161 281 F CB 0.264 39.279 39.000 0.026 0.000 1.117 281 F HN 0.701 nan 8.300 nan 0.000 0.539 282 G N 3.457 111.841 108.800 -0.694 0.000 2.985 282 G HA2 0.412 4.373 3.960 0.002 0.000 0.209 282 G HA3 0.412 4.373 3.960 0.002 0.000 0.209 282 G C 0.563 174.964 174.900 -0.832 0.000 1.165 282 G CA 0.305 45.054 45.100 -0.584 0.000 0.776 282 G HN 1.363 nan 8.290 nan 0.000 0.541 283 G N -0.751 107.016 108.800 -1.721 0.000 2.570 283 G HA2 -0.103 3.858 3.960 0.002 0.000 0.686 283 G HA3 -0.103 3.858 3.960 0.002 0.000 0.686 283 G C -0.498 174.033 174.900 -0.615 0.000 1.257 283 G CA -0.905 43.498 45.100 -1.161 0.000 0.846 283 G HN 0.358 nan 8.290 nan 0.000 0.627 284 R N -0.268 120.111 120.500 -0.201 0.000 2.590 284 R HA 0.342 4.683 4.340 0.002 0.000 0.274 284 R C 1.049 177.270 176.300 -0.131 0.000 1.061 284 R CA -0.046 55.997 56.100 -0.094 0.000 1.081 284 R CB 0.314 30.509 30.300 -0.175 0.000 0.984 284 R HN 0.495 nan 8.270 nan 0.000 0.448 285 L N 1.185 122.352 121.223 -0.094 0.000 2.638 285 L HA 0.136 4.477 4.340 0.002 0.000 0.232 285 L C 0.320 177.212 176.870 0.038 0.000 1.099 285 L CA 0.080 54.886 54.840 -0.056 0.000 0.883 285 L CB 0.216 42.221 42.059 -0.091 0.000 1.136 285 L HN 0.467 nan 8.230 nan 0.000 0.492 286 D N 1.728 122.140 120.400 0.020 0.000 2.493 286 D HA 0.275 4.916 4.640 0.002 0.000 0.235 286 D C -0.473 175.842 176.300 0.025 0.000 1.117 286 D CA -0.183 53.934 54.000 0.195 0.000 0.930 286 D CB 0.818 41.822 40.800 0.338 0.000 1.010 286 D HN -0.072 nan 8.370 nan 0.000 0.514 287 V N 2.647 122.584 119.914 0.038 0.000 2.435 287 V HA 0.739 4.860 4.120 0.002 0.000 0.290 287 V C -1.661 174.434 176.094 0.000 0.000 1.030 287 V CA -1.288 60.998 62.300 -0.022 0.000 0.881 287 V CB 0.897 32.702 31.823 -0.030 0.000 0.983 287 V HN 0.358 nan 8.190 nan 0.000 0.445 295 G N -0.643 108.164 108.800 0.011 0.000 2.494 295 G HA2 0.588 4.549 3.960 0.002 0.000 0.270 295 G HA3 0.588 4.549 3.960 0.002 0.000 0.270 295 G C 1.476 176.384 174.900 0.013 0.000 1.423 295 G CA 0.749 45.856 45.100 0.012 0.000 1.055 295 G HN 1.228 nan 8.290 nan 0.000 0.536 296 L N -1.655 119.575 121.223 0.012 0.000 2.513 296 L HA 0.439 4.780 4.340 0.002 0.000 0.222 296 L C 1.621 178.498 176.870 0.011 0.000 1.096 296 L CA 1.346 56.192 54.840 0.010 0.000 0.857 296 L CB -1.079 40.984 42.059 0.007 0.000 1.026 296 L HN 0.518 nan 8.230 nan 0.000 0.469 297 T N -1.741 112.822 114.554 0.014 0.000 2.952 297 T HA 0.639 4.990 4.350 0.002 0.000 0.286 297 T C 1.645 176.361 174.700 0.025 0.000 1.024 297 T CA 0.196 62.304 62.100 0.014 0.000 1.029 297 T CB 1.626 70.499 68.868 0.008 0.000 1.094 297 T HN 0.441 nan 8.240 nan 0.000 0.515 298 A N 1.422 124.254 122.820 0.021 0.000 1.858 298 A HA -0.103 4.218 4.320 0.002 0.000 0.216 298 A C 2.223 179.840 177.584 0.056 0.000 1.190 298 A CA 1.730 53.787 52.037 0.033 0.000 0.617 298 A CB -0.609 18.396 19.000 0.008 0.000 0.827 298 A HN 0.826 nan 8.150 nan 0.000 0.443 299 R N -0.130 120.384 120.500 0.023 0.000 2.091 299 R HA -0.188 4.153 4.340 0.002 0.000 0.238 299 R C 2.076 178.434 176.300 0.097 0.000 1.136 299 R CA 1.906 58.023 56.100 0.028 0.000 0.959 299 R CB -0.291 30.003 30.300 -0.011 0.000 0.856 299 R HN 0.728 nan 8.270 nan 0.000 0.437 300 E N -0.103 120.136 120.200 0.064 0.000 2.031 300 E HA -0.199 4.152 4.350 0.002 0.000 0.193 300 E C 2.209 178.855 176.600 0.076 0.000 0.994 300 E CA 1.293 57.728 56.400 0.059 0.000 0.800 300 E CB -0.106 29.612 29.700 0.030 0.000 0.752 300 E HN 0.332 nan 8.360 nan 0.000 0.447 301 R N -0.058 120.486 120.500 0.074 0.000 2.117 301 R HA -0.189 4.152 4.340 0.002 0.000 0.243 301 R C 2.216 178.567 176.300 0.085 0.000 1.143 301 R CA 1.499 57.637 56.100 0.063 0.000 0.968 301 R CB -0.397 29.938 30.300 0.059 0.000 0.863 301 R HN 0.185 nan 8.270 nan 0.000 0.444 302 F N 1.667 121.610 119.950 -0.011 0.000 2.060 302 F HA -0.207 4.321 4.527 0.002 0.000 0.295 302 F C 2.356 178.149 175.800 -0.012 0.000 1.120 302 F CA 1.571 59.565 58.000 -0.011 0.000 1.205 302 F CB -0.162 38.831 39.000 -0.011 0.000 0.986 302 F HN -0.078 nan 8.300 nan 0.000 0.470 303 Q N 0.116 120.060 119.800 0.241 0.000 2.096 303 Q HA -0.217 4.123 4.340 0.002 0.000 0.204 303 Q C 1.745 177.735 176.000 -0.016 0.000 0.982 303 Q CA 1.625 57.494 55.803 0.110 0.000 0.850 303 Q CB -0.409 28.411 28.738 0.137 0.000 0.901 303 Q HN 0.438 nan 8.270 nan 0.000 0.422 304 N N 0.455 119.152 118.700 -0.005 0.000 2.520 304 N HA -0.061 4.680 4.740 0.002 0.000 0.185 304 N C 0.108 175.582 175.510 -0.060 0.000 1.068 304 N CA 0.300 53.334 53.050 -0.027 0.000 0.911 304 N CB -0.070 38.412 38.487 -0.009 0.000 0.961 304 N HN 0.130 nan 8.380 nan 0.000 0.446 305 L N 2.451 123.610 121.223 -0.107 0.000 2.416 305 L HA 0.027 4.368 4.340 0.002 0.000 0.272 305 L C 0.029 176.823 176.870 -0.127 0.000 1.161 305 L CA -0.088 54.674 54.840 -0.130 0.000 0.845 305 L CB 0.453 42.391 42.059 -0.202 0.000 1.119 305 L HN 0.026 nan 8.230 nan 0.000 0.464 306 D N 4.977 125.321 120.400 -0.093 0.000 2.372 306 D HA 0.169 4.810 4.640 0.002 0.000 0.243 306 D C -0.158 176.091 176.300 -0.085 0.000 1.121 306 D CA -0.063 53.891 54.000 -0.077 0.000 0.898 306 D CB 0.827 41.593 40.800 -0.055 0.000 1.202 306 D HN 0.467 nan 8.370 nan 0.000 0.428 307 K N 0.783 121.140 120.400 -0.071 0.000 2.267 307 K HA 0.381 4.702 4.320 0.002 0.000 0.236 307 K C 0.427 176.999 176.600 -0.047 0.000 1.030 307 K CA -0.762 55.485 56.287 -0.065 0.000 0.930 307 K CB 1.379 33.844 32.500 -0.058 0.000 1.182 307 K HN 0.169 nan 8.250 nan 0.000 0.474 308 K N -0.064 120.312 120.400 -0.040 0.000 2.209 308 K HA 0.683 5.004 4.320 0.002 0.000 0.238 308 K C -0.589 175.996 176.600 -0.025 0.000 1.028 308 K CA -0.733 55.536 56.287 -0.030 0.000 0.935 308 K CB 1.467 33.951 32.500 -0.026 0.000 1.162 308 K HN 0.667 nan 8.250 nan 0.000 0.485 320 G N 1.371 110.178 108.800 0.010 0.000 2.909 320 G HA2 0.443 4.404 3.960 0.002 0.000 0.269 320 G HA3 0.443 4.404 3.960 0.002 0.000 0.269 320 G C -0.315 174.597 174.900 0.020 0.000 0.726 320 G CA 0.408 45.514 45.100 0.010 0.000 2.082 320 G HN 0.458 nan 8.290 nan 0.000 0.588 321 L N 1.320 122.554 121.223 0.020 0.000 2.346 321 L HA 0.383 4.724 4.340 0.002 0.000 0.274 321 L C 0.388 177.274 176.870 0.027 0.000 1.007 321 L CA -1.257 53.607 54.840 0.041 0.000 0.818 321 L CB 2.122 44.218 42.059 0.061 0.000 1.284 321 L HN 0.421 nan 8.230 nan 0.000 0.424 322 D N -0.844 119.579 120.400 0.039 0.000 2.370 322 D HA 0.053 4.694 4.640 0.002 0.000 0.230 322 D C 0.060 176.378 176.300 0.030 0.000 1.143 322 D CA -0.067 53.942 54.000 0.015 0.000 0.834 322 D CB 0.130 40.928 40.800 -0.003 0.000 0.944 322 D HN 0.334 nan 8.370 nan 0.000 0.504 323 S N -1.172 114.575 115.700 0.077 0.000 2.568 323 S HA 0.395 4.866 4.470 0.002 0.000 0.302 323 S C 0.798 175.438 174.600 0.067 0.000 1.082 323 S CA -0.858 57.429 58.200 0.145 0.000 1.009 323 S CB 1.874 65.269 63.200 0.325 0.000 1.069 323 S HN -0.067 nan 8.310 nan 0.000 0.500 324 L N 1.418 122.693 121.223 0.088 0.000 1.970 324 L HA -0.000 4.341 4.340 0.002 0.000 0.212 324 L C 1.226 177.910 176.870 -0.311 0.000 1.071 324 L CA 1.861 56.600 54.840 -0.170 0.000 0.751 324 L CB -1.169 40.839 42.059 -0.085 0.000 0.889 324 L HN 0.732 nan 8.230 nan 0.000 0.432 325 H N 0.670 119.817 119.070 0.128 0.000 2.732 325 H HA 0.078 4.635 4.556 0.002 0.000 0.351 325 H C 0.591 175.973 175.328 0.091 0.000 1.090 325 H CA 0.024 56.188 56.048 0.194 0.000 1.431 325 H CB 0.927 30.866 29.762 0.295 0.000 1.447 325 H HN 0.045 nan 8.280 nan 0.000 0.582 326 K N 1.893 122.409 120.400 0.193 0.000 2.372 326 K HA 0.119 4.440 4.320 0.002 0.000 0.200 326 K C 0.320 176.998 176.600 0.131 0.000 1.022 326 K CA -0.069 56.287 56.287 0.115 0.000 1.125 326 K CB 0.300 32.835 32.500 0.057 0.000 0.855 326 K HN 0.500 nan 8.250 nan 0.000 0.524 327 N N -0.539 118.259 118.700 0.164 0.000 3.020 327 N HA 0.135 4.876 4.740 0.002 0.000 0.248 327 N C -1.289 174.272 175.510 0.084 0.000 1.480 327 N CA -0.396 52.724 53.050 0.117 0.000 0.874 327 N CB 1.367 39.916 38.487 0.104 0.000 1.433 327 N HN -0.238 nan 8.380 nan 0.000 0.530 328 S N 0.095 115.815 115.700 0.033 0.000 2.563 328 S HA 0.070 4.541 4.470 0.002 0.000 0.294 328 S C 0.145 174.657 174.600 -0.147 0.000 1.279 328 S CA -0.343 57.801 58.200 -0.093 0.000 1.069 328 S CB 0.095 63.170 63.200 -0.208 0.000 0.828 328 S HN 0.291 nan 8.310 nan 0.000 0.497 329 V N 3.884 123.672 119.914 -0.209 0.000 2.432 329 V HA 0.185 4.306 4.120 0.002 0.000 0.271 329 V C 1.132 177.114 176.094 -0.186 0.000 1.046 329 V CA 0.029 62.188 62.300 -0.236 0.000 0.945 329 V CB 1.090 32.765 31.823 -0.248 0.000 0.992 329 V HN 1.103 nan 8.190 nan 0.000 0.471 330 S N 2.876 118.505 115.700 -0.118 0.000 2.512 330 S HA 0.239 4.710 4.470 0.002 0.000 0.216 330 S C 0.317 174.912 174.600 -0.009 0.000 1.006 330 S CA -0.222 57.924 58.200 -0.090 0.000 0.915 330 S CB 0.303 63.459 63.200 -0.072 0.000 0.824 330 S HN 0.725 nan 8.310 nan 0.000 0.497 331 Q N -0.030 119.806 119.800 0.059 0.000 2.377 331 Q HA 0.707 5.048 4.340 0.002 0.000 0.279 331 Q C -2.193 173.954 176.000 0.244 0.000 1.049 331 Q CA -0.803 55.082 55.803 0.137 0.000 0.825 331 Q CB 2.284 31.117 28.738 0.158 0.000 1.401 331 Q HN 0.461 nan 8.270 nan 0.000 0.404 332 I N 1.930 122.641 120.570 0.235 0.000 2.722 332 I HA 0.620 4.791 4.170 0.002 0.000 0.295 332 I C -1.594 174.705 176.117 0.303 0.000 1.161 332 I CA -0.308 61.167 61.300 0.292 0.000 1.032 332 I CB 2.157 40.241 38.000 0.140 0.000 1.244 332 I HN 0.810 nan 8.210 nan 0.000 0.421 333 S N 5.453 121.396 115.700 0.406 0.000 2.564 333 S HA 0.614 5.085 4.470 0.002 0.000 0.274 333 S C -1.152 173.641 174.600 0.323 0.000 1.124 333 S CA -0.784 57.630 58.200 0.357 0.000 0.869 333 S CB 1.819 65.299 63.200 0.468 0.000 1.105 333 S HN 0.384 nan 8.310 nan 0.000 0.472 334 V N 3.209 123.270 119.914 0.245 0.000 2.488 334 V HA 0.233 4.354 4.120 0.002 0.000 0.277 334 V C 0.863 177.026 176.094 0.114 0.000 1.046 334 V CA -0.229 62.195 62.300 0.206 0.000 0.986 334 V CB 0.618 32.547 31.823 0.176 0.000 0.989 334 V HN 0.927 nan 8.190 nan 0.000 0.475 335 L N 3.877 125.125 121.223 0.041 0.000 2.249 335 L HA 0.178 4.519 4.340 0.002 0.000 0.207 335 L C 0.748 177.574 176.870 -0.074 0.000 1.090 335 L CA 0.674 55.431 54.840 -0.138 0.000 0.802 335 L CB 0.387 42.269 42.059 -0.295 0.000 0.947 335 L HN 0.843 nan 8.230 nan 0.000 0.453 336 S N -2.561 113.137 115.700 -0.002 0.000 2.543 336 S HA 0.579 5.050 4.470 0.002 0.000 0.274 336 S C 0.114 174.743 174.600 0.048 0.000 1.149 336 S CA -0.150 58.057 58.200 0.011 0.000 0.866 336 S CB 1.670 64.861 63.200 -0.016 0.000 1.111 336 S HN 0.286 nan 8.310 nan 0.000 0.457 337 G N 0.449 109.277 108.800 0.047 0.000 2.176 337 G HA2 0.308 4.269 3.960 0.002 0.000 0.232 337 G HA3 0.308 4.269 3.960 0.002 0.000 0.232 337 G C 1.584 176.526 174.900 0.070 0.000 0.986 337 G CA 0.629 45.764 45.100 0.058 0.000 0.643 337 G HN 2.620 nan 8.290 nan 0.000 0.522 338 G N -0.133 108.713 108.800 0.075 0.000 2.633 338 G HA2 -0.249 3.712 3.960 0.002 0.000 0.263 338 G HA3 -0.249 3.712 3.960 0.002 0.000 0.263 338 G C 0.623 175.588 174.900 0.109 0.000 1.310 338 G CA 0.851 46.004 45.100 0.087 0.000 0.914 338 G HN 0.997 nan 8.290 nan 0.000 0.569 339 K N 0.353 120.819 120.400 0.111 0.000 2.393 339 K HA 0.380 4.701 4.320 0.002 0.000 0.193 339 K C 2.608 179.277 176.600 0.117 0.000 1.026 339 K CA 0.844 57.215 56.287 0.139 0.000 1.064 339 K CB 0.207 32.801 32.500 0.157 0.000 0.833 339 K HN 0.580 nan 8.250 nan 0.000 0.521 340 A N 1.305 124.172 122.820 0.078 0.000 1.935 340 A HA -0.019 4.302 4.320 0.002 0.000 0.214 340 A C 1.205 178.835 177.584 0.077 0.000 1.178 340 A CA 1.151 53.225 52.037 0.062 0.000 0.640 340 A CB 0.198 19.221 19.000 0.038 0.000 0.825 340 A HN 0.039 nan 8.150 nan 0.000 0.447 341 K N -0.319 120.128 120.400 0.079 0.000 3.200 341 K HA 0.220 4.541 4.320 0.002 0.000 0.179 341 K C -0.952 175.701 176.600 0.088 0.000 1.153 341 K CA -0.399 55.935 56.287 0.078 0.000 0.836 341 K CB -0.248 32.288 32.500 0.059 0.000 1.051 341 K HN 0.275 nan 8.250 nan 0.000 0.594 342 C N 1.816 121.184 119.300 0.113 0.000 2.611 342 C HA 0.299 4.760 4.460 0.002 0.000 0.416 342 C C 1.600 176.672 174.990 0.138 0.000 1.366 342 C CA 0.847 59.947 59.018 0.136 0.000 1.761 342 C CB -0.394 27.453 27.740 0.177 0.000 2.619 342 C HN 0.877 nan 8.230 nan 0.000 0.606 343 S N 3.370 119.142 115.700 0.120 0.000 2.564 343 S HA 0.248 4.719 4.470 0.002 0.000 0.231 343 S C 0.131 174.790 174.600 0.099 0.000 1.067 343 S CA -0.092 58.166 58.200 0.097 0.000 0.908 343 S CB 0.017 63.250 63.200 0.055 0.000 0.809 343 S HN 0.906 nan 8.310 nan 0.000 0.491 344 Q N 0.420 120.280 119.800 0.100 0.000 2.315 344 Q HA 0.600 4.941 4.340 0.002 0.000 0.273 344 Q C -1.826 174.255 176.000 0.136 0.000 1.053 344 Q CA -0.752 55.076 55.803 0.043 0.000 0.817 344 Q CB 2.574 31.286 28.738 -0.044 0.000 1.326 344 Q HN 0.545 nan 8.270 nan 0.000 0.423 345 F N -1.141 118.892 119.950 0.138 0.000 2.603 345 F HA 0.829 5.357 4.527 0.002 0.000 0.317 345 F C -0.937 175.025 175.800 0.270 0.000 1.066 345 F CA -1.343 56.751 58.000 0.156 0.000 0.941 345 F CB 1.057 40.146 39.000 0.147 0.000 1.291 345 F HN 0.570 nan 8.300 nan 0.000 0.472 346 C N 2.173 121.769 119.300 0.494 0.000 2.493 346 C HA 0.929 5.390 4.460 0.002 0.000 0.326 346 C C -0.408 174.930 174.990 0.580 0.000 1.200 346 C CA 0.325 59.622 59.018 0.464 0.000 1.739 346 C CB 0.890 28.841 27.740 0.352 0.000 2.300 346 C HN 1.179 nan 8.230 nan 0.000 0.500 347 T N 2.011 116.913 114.554 0.580 0.000 2.893 347 T HA 0.816 5.167 4.350 0.002 0.000 0.293 347 T C -0.536 174.381 174.700 0.361 0.000 1.027 347 T CA -0.332 62.070 62.100 0.503 0.000 0.988 347 T CB 1.519 70.782 68.868 0.658 0.000 1.043 347 T HN 0.987 nan 8.240 nan 0.000 0.461 348 T N -0.446 114.234 114.554 0.211 0.000 2.900 348 T HA 0.895 5.246 4.350 0.002 0.000 0.295 348 T C 0.037 174.761 174.700 0.041 0.000 1.044 348 T CA -0.717 61.478 62.100 0.159 0.000 0.995 348 T CB 1.835 70.800 68.868 0.162 0.000 1.072 348 T HN 1.245 nan 8.240 nan 0.000 0.473 349 G N 0.288 109.115 108.800 0.044 0.000 2.721 349 G HA2 0.499 4.460 3.960 0.002 0.000 0.296 349 G HA3 0.499 4.460 3.960 0.002 0.000 0.296 349 G C 0.324 175.251 174.900 0.046 0.000 1.383 349 G CA -1.070 44.022 45.100 -0.014 0.000 0.788 349 G HN 0.705 nan 8.290 nan 0.000 0.500 350 M N 0.756 120.371 119.600 0.024 0.000 2.539 350 M HA -0.002 4.479 4.480 0.002 0.000 0.261 350 M C 1.700 178.044 176.300 0.074 0.000 1.069 350 M CA 1.356 56.681 55.300 0.040 0.000 1.081 350 M CB -0.086 32.533 32.600 0.031 0.000 1.412 350 M HN 0.643 nan 8.290 nan 0.000 0.482 351 D N -1.001 119.475 120.400 0.125 0.000 2.349 351 D HA 0.051 4.692 4.640 0.002 0.000 0.215 351 D C 1.375 177.756 176.300 0.135 0.000 1.016 351 D CA 0.986 55.078 54.000 0.153 0.000 0.870 351 D CB -0.268 40.674 40.800 0.238 0.000 0.917 351 D HN 0.389 nan 8.370 nan 0.000 0.524 352 G N -0.552 108.314 108.800 0.109 0.000 2.176 352 G HA2 -0.136 3.825 3.960 0.002 0.000 0.253 352 G HA3 -0.136 3.825 3.960 0.002 0.000 0.253 352 G C 0.563 175.471 174.900 0.014 0.000 0.979 352 G CA 0.053 45.187 45.100 0.057 0.000 0.641 352 G HN 0.796 nan 8.290 nan 0.000 0.530 353 G N -0.810 108.029 108.800 0.064 0.000 2.451 353 G HA2 0.676 4.637 3.960 0.002 0.000 0.303 353 G HA3 0.676 4.637 3.960 0.002 0.000 0.303 353 G C -0.262 174.606 174.900 -0.055 0.000 1.166 353 G CA -0.172 44.780 45.100 -0.247 0.000 0.884 353 G HN 0.596 nan 8.290 nan 0.000 0.514 354 M N 1.423 120.840 119.600 -0.305 0.000 2.204 354 M HA 0.484 4.965 4.480 0.002 0.000 0.293 354 M C -1.191 175.035 176.300 -0.123 0.000 0.994 354 M CA -0.511 54.772 55.300 -0.028 0.000 0.925 354 M CB 1.549 34.170 32.600 0.034 0.000 1.577 354 M HN 0.341 nan 8.290 nan 0.000 0.439 355 S N 5.731 121.492 115.700 0.102 0.000 2.482 355 S HA 0.713 5.184 4.470 0.002 0.000 0.303 355 S C -0.392 174.144 174.600 -0.108 0.000 1.091 355 S CA -0.640 57.507 58.200 -0.088 0.000 1.057 355 S CB 1.675 64.805 63.200 -0.117 0.000 1.031 355 S HN 0.708 nan 8.310 nan 0.000 0.485 356 I N 2.624 123.010 120.570 -0.306 0.000 2.339 356 I HA 0.374 4.545 4.170 0.002 0.000 0.290 356 I C -1.253 174.559 176.117 -0.508 0.000 0.994 356 I CA -0.483 60.674 61.300 -0.240 0.000 1.191 356 I CB 0.996 38.938 38.000 -0.098 0.000 1.343 356 I HN 0.585 nan 8.210 nan 0.000 0.458 357 W N 5.091 126.137 121.300 -0.423 0.000 2.529 357 W HA 0.360 5.021 4.660 0.002 0.000 0.321 357 W C -0.058 176.149 176.519 -0.520 0.000 1.047 357 W CA -0.568 56.421 57.345 -0.593 0.000 1.216 357 W CB 0.930 29.657 29.460 -1.222 0.000 1.357 357 W HN 0.324 nan 8.180 nan 0.000 0.489 358 D N 2.350 122.709 120.400 -0.068 0.000 2.349 358 D HA 0.144 4.785 4.640 0.002 0.000 0.232 358 D C 0.839 177.171 176.300 0.054 0.000 1.071 358 D CA -0.183 53.803 54.000 -0.023 0.000 0.832 358 D CB 2.203 42.991 40.800 -0.021 0.000 1.086 358 D HN 0.238 nan 8.370 nan 0.000 0.504 359 V N 5.728 125.702 119.914 0.099 0.000 2.332 359 V HA -0.295 3.826 4.120 0.002 0.000 0.248 359 V C 2.588 178.741 176.094 0.098 0.000 1.055 359 V CA 2.288 64.679 62.300 0.151 0.000 1.038 359 V CB -0.646 31.284 31.823 0.177 0.000 0.651 359 V HN 0.648 nan 8.190 nan 0.000 0.450 360 R N 0.290 120.830 120.500 0.067 0.000 2.090 360 R HA -0.086 4.255 4.340 0.002 0.000 0.228 360 R C 2.272 178.597 176.300 0.042 0.000 1.110 360 R CA 1.744 57.872 56.100 0.048 0.000 0.973 360 R CB -0.853 29.468 30.300 0.034 0.000 0.869 360 R HN 0.411 nan 8.270 nan 0.000 0.440 361 S N 1.737 117.462 115.700 0.041 0.000 2.356 361 S HA -0.057 4.414 4.470 0.002 0.000 0.223 361 S C 2.007 176.638 174.600 0.052 0.000 1.032 361 S CA 1.403 59.625 58.200 0.036 0.000 1.005 361 S CB -0.314 62.903 63.200 0.028 0.000 0.867 361 S HN 0.228 nan 8.310 nan 0.000 0.449 362 L N 1.273 122.544 121.223 0.079 0.000 2.079 362 L HA -0.161 4.180 4.340 0.002 0.000 0.210 362 L C 2.566 179.468 176.870 0.054 0.000 1.081 362 L CA 1.322 56.216 54.840 0.090 0.000 0.752 362 L CB -0.582 41.558 42.059 0.134 0.000 0.896 362 L HN 0.362 nan 8.230 nan 0.000 0.433 363 E N -0.553 119.675 120.200 0.048 0.000 2.106 363 E HA -0.143 4.208 4.350 0.002 0.000 0.192 363 E C 2.311 178.923 176.600 0.020 0.000 0.984 363 E CA 1.287 57.704 56.400 0.028 0.000 0.806 363 E CB 0.041 29.759 29.700 0.030 0.000 0.750 363 E HN 0.400 nan 8.360 nan 0.000 0.458 364 S N 0.933 116.647 115.700 0.023 0.000 2.338 364 S HA -0.111 4.360 4.470 0.002 0.000 0.218 364 S C 2.163 176.771 174.600 0.014 0.000 1.032 364 S CA 0.972 59.182 58.200 0.016 0.000 0.999 364 S CB -0.192 63.017 63.200 0.016 0.000 0.905 364 S HN 0.362 nan 8.310 nan 0.000 0.439 365 A N 0.506 123.338 122.820 0.019 0.000 2.125 365 A HA 0.159 4.480 4.320 0.002 0.000 0.219 365 A C 0.836 178.426 177.584 0.010 0.000 1.156 365 A CA 0.835 52.882 52.037 0.016 0.000 0.671 365 A CB -0.375 18.641 19.000 0.025 0.000 0.794 365 A HN 0.450 nan 8.150 nan 0.000 0.459 366 L N 0.258 121.486 121.223 0.009 0.000 2.457 366 L HA 0.195 4.536 4.340 0.002 0.000 0.252 366 L C 0.794 177.659 176.870 -0.008 0.000 1.132 366 L CA -0.685 54.153 54.840 -0.004 0.000 0.938 366 L CB 1.355 43.408 42.059 -0.011 0.000 1.246 366 L HN 0.279 nan 8.230 nan 0.000 0.476 367 K N -0.358 120.038 120.400 -0.007 0.000 2.211 367 K HA -0.217 4.104 4.320 0.002 0.000 0.204 367 K C 1.038 177.630 176.600 -0.013 0.000 1.047 367 K CA 2.063 58.346 56.287 -0.007 0.000 0.935 367 K CB -0.459 32.037 32.500 -0.005 0.000 0.728 367 K HN 0.600 nan 8.250 nan 0.000 0.452 368 D N -0.059 120.328 120.400 -0.020 0.000 2.317 368 D HA -0.061 4.580 4.640 0.002 0.000 0.211 368 D C 0.335 176.610 176.300 -0.042 0.000 0.966 368 D CA -0.154 53.829 54.000 -0.029 0.000 0.876 368 D CB -0.185 40.596 40.800 -0.032 0.000 0.927 368 D HN 0.147 nan 8.370 nan 0.000 0.519 369 L N 0.954 122.151 121.223 -0.043 0.000 2.499 369 L HA 0.141 4.482 4.340 0.002 0.000 0.273 369 L C -0.360 176.486 176.870 -0.041 0.000 1.195 369 L CA 0.685 55.492 54.840 -0.056 0.000 0.882 369 L CB 0.286 42.321 42.059 -0.040 0.000 1.133 369 L HN -0.058 nan 8.230 nan 0.000 0.483 370 K N 6.796 127.164 120.400 -0.053 0.000 2.656 370 K HA 0.427 4.747 4.320 0.002 0.000 0.241 370 K C -0.933 175.650 176.600 -0.028 0.000 0.967 370 K CA -0.400 55.868 56.287 -0.032 0.000 0.946 370 K CB 1.113 33.595 32.500 -0.030 0.000 1.164 370 K HN 0.509 nan 8.250 nan 0.000 0.459 371 I N 2.430 122.994 120.570 -0.009 0.000 2.764 371 I HA 0.208 4.379 4.170 0.002 0.000 0.294 371 I C 0.546 176.678 176.117 0.024 0.000 1.045 371 I CA -0.554 60.751 61.300 0.007 0.000 1.340 371 I CB 0.975 38.989 38.000 0.024 0.000 1.436 371 I HN 0.320 nan 8.210 nan 0.000 0.567 372 V N 0.000 119.941 119.914 0.045 0.000 2.409 372 V HA 0.000 4.121 4.120 0.002 0.000 0.244 372 V CA 0.000 62.338 62.300 0.063 0.000 1.235 372 V CB 0.000 31.857 31.823 0.057 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556