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 3fnq_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVTANIENVK KVAHHIQKLT SIVPEIGIIC GSXXXXLADG VKDKITIPYT DATA SEQUENCE KIPNFPQTXX XXXXGNLIFG TLSGRKVVVM QGRFHMYEGY SNDTVALPIR DATA SEQUENCE VMKLLGVKIL MVSNAAGGLN RSLKLGDFVI LKDHIYLPGL GLNNILVGPN DATA SEQUENCE QEAFGTRFPA LSNAYDRDLR KLAVQVAEEN GFGNLVHQGV YVMNGGPCYE DATA SEQUENCE TPAECTMLLN MGCDVVGMST IPEVVIARHC GIQVFAVSLV TNISVLDVES DATA SEQUENCE DLXXXHEEVL ATGAQRAELM QSWFEKIIEK LPKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.549 174.600 -0.085 0.000 1.055 4 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 4 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 5 V N 2.759 122.607 119.914 -0.110 0.000 2.530 5 V HA 0.678 4.799 4.120 0.001 0.000 0.282 5 V C 0.171 176.200 176.094 -0.109 0.000 1.048 5 V CA -0.132 62.111 62.300 -0.095 0.000 0.997 5 V CB 0.290 32.057 31.823 -0.092 0.000 0.987 5 V HN 0.702 nan 8.190 nan 0.000 0.477 6 T N 4.907 119.416 114.554 -0.076 0.000 2.908 6 T HA 0.297 4.647 4.350 0.001 0.000 0.301 6 T C 0.971 175.623 174.700 -0.080 0.000 1.019 6 T CA 0.597 62.654 62.100 -0.073 0.000 1.152 6 T CB 0.912 69.756 68.868 -0.041 0.000 0.966 6 T HN 1.355 nan 8.240 nan 0.000 0.540 7 A N 4.732 127.483 122.820 -0.115 0.000 2.958 7 A HA 0.149 4.469 4.320 0.001 0.000 0.247 7 A C 1.031 178.597 177.584 -0.030 0.000 1.679 7 A CA -0.693 51.256 52.037 -0.147 0.000 1.345 7 A CB -1.004 17.841 19.000 -0.258 0.000 1.013 7 A HN 0.919 nan 8.150 nan 0.000 0.641 8 N N -0.755 117.986 118.700 0.067 0.000 2.447 8 N HA 0.291 5.031 4.740 0.001 0.000 0.271 8 N C 0.909 176.608 175.510 0.314 0.000 1.226 8 N CA -0.804 52.364 53.050 0.197 0.000 0.980 8 N CB 0.632 39.172 38.487 0.087 0.000 1.206 8 N HN 0.028 nan 8.380 nan 0.000 0.558 9 I N 0.443 121.146 120.570 0.222 0.000 2.361 9 I HA -0.234 3.936 4.170 0.001 0.000 0.251 9 I C 2.386 178.525 176.117 0.037 0.000 1.133 9 I CA 1.398 62.709 61.300 0.019 0.000 1.413 9 I CB -0.817 37.032 38.000 -0.252 0.000 1.073 9 I HN 0.849 nan 8.210 nan 0.000 0.424 10 E N 0.173 120.395 120.200 0.037 0.000 2.017 10 E HA -0.259 4.092 4.350 0.001 0.000 0.193 10 E C 1.915 178.536 176.600 0.036 0.000 0.997 10 E CA 1.551 57.969 56.400 0.031 0.000 0.804 10 E CB -0.207 29.509 29.700 0.026 0.000 0.757 10 E HN 0.493 nan 8.360 nan 0.000 0.448 11 N N 0.419 119.140 118.700 0.036 0.000 2.120 11 N HA -0.141 4.599 4.740 0.001 0.000 0.188 11 N C 1.998 177.518 175.510 0.016 0.000 1.024 11 N CA 1.398 54.457 53.050 0.016 0.000 0.852 11 N CB -0.402 38.080 38.487 -0.009 0.000 1.003 11 N HN 0.100 nan 8.380 nan 0.000 0.424 12 V N 1.640 121.588 119.914 0.056 0.000 2.407 12 V HA -0.193 3.927 4.120 0.001 0.000 0.248 12 V C 2.288 178.386 176.094 0.007 0.000 1.055 12 V CA 1.427 63.769 62.300 0.071 0.000 1.049 12 V CB -0.386 31.587 31.823 0.249 0.000 0.662 12 V HN 0.291 nan 8.190 nan 0.000 0.455 13 K N 0.053 120.423 120.400 -0.050 0.000 2.032 13 K HA -0.210 4.111 4.320 0.001 0.000 0.209 13 K C 2.285 178.680 176.600 -0.342 0.000 1.048 13 K CA 1.625 57.719 56.287 -0.321 0.000 0.927 13 K CB -0.228 32.155 32.500 -0.195 0.000 0.712 13 K HN 0.425 nan 8.250 nan 0.000 0.441 14 K N 0.413 120.788 120.400 -0.042 0.000 2.020 14 K HA -0.172 4.148 4.320 0.001 0.000 0.212 14 K C 2.098 178.748 176.600 0.084 0.000 1.050 14 K CA 1.702 58.035 56.287 0.076 0.000 0.929 14 K CB -0.286 32.253 32.500 0.066 0.000 0.714 14 K HN -0.037 nan 8.250 nan 0.000 0.443 15 V N 1.288 121.233 119.914 0.052 0.000 2.295 15 V HA -0.271 3.849 4.120 0.001 0.000 0.246 15 V C 2.395 178.565 176.094 0.127 0.000 1.049 15 V CA 2.047 64.412 62.300 0.109 0.000 1.024 15 V CB -0.781 31.129 31.823 0.145 0.000 0.648 15 V HN 0.397 nan 8.190 nan 0.000 0.447 16 A N -0.614 122.229 122.820 0.039 0.000 1.865 16 A HA -0.297 4.023 4.320 0.001 0.000 0.217 16 A C 1.995 179.617 177.584 0.064 0.000 1.191 16 A CA 2.349 54.402 52.037 0.027 0.000 0.623 16 A CB -1.045 17.919 19.000 -0.060 0.000 0.826 16 A HN 0.734 nan 8.150 nan 0.000 0.444 17 H N -2.267 116.854 119.070 0.086 0.000 2.353 17 H HA -0.200 4.356 4.556 0.001 0.000 0.298 17 H C 2.245 177.603 175.328 0.051 0.000 1.103 17 H CA 1.381 57.462 56.048 0.054 0.000 1.293 17 H CB -0.186 29.608 29.762 0.052 0.000 1.372 17 H HN 0.677 nan 8.280 nan 0.000 0.501 18 H N 1.088 120.233 119.070 0.125 0.000 2.290 18 H HA -0.130 4.427 4.556 0.001 0.000 0.298 18 H C 2.299 177.633 175.328 0.010 0.000 1.087 18 H CA 1.849 57.932 56.048 0.059 0.000 1.291 18 H CB -0.153 29.642 29.762 0.054 0.000 1.369 18 H HN 0.304 nan 8.280 nan 0.000 0.492 19 I N 0.952 121.594 120.570 0.120 0.000 2.264 19 I HA -0.302 3.868 4.170 0.001 0.000 0.248 19 I C 2.537 178.561 176.117 -0.155 0.000 1.111 19 I CA 1.329 62.620 61.300 -0.015 0.000 1.382 19 I CB -0.274 37.749 38.000 0.038 0.000 1.060 19 I HN 0.357 nan 8.210 nan 0.000 0.418 20 Q N 0.384 120.137 119.800 -0.079 0.000 2.364 20 Q HA -0.153 4.188 4.340 0.001 0.000 0.207 20 Q C 1.983 177.910 176.000 -0.122 0.000 0.970 20 Q CA 0.912 56.657 55.803 -0.097 0.000 0.888 20 Q CB 0.052 28.792 28.738 0.005 0.000 0.951 20 Q HN 0.491 nan 8.270 nan 0.000 0.469 21 K N 0.076 120.389 120.400 -0.145 0.000 2.243 21 K HA 0.015 4.335 4.320 0.001 0.000 0.201 21 K C 1.681 178.170 176.600 -0.186 0.000 1.051 21 K CA 0.618 56.806 56.287 -0.165 0.000 0.970 21 K CB 0.255 32.630 32.500 -0.209 0.000 0.755 21 K HN 0.184 nan 8.250 nan 0.000 0.465 22 L N 0.526 121.614 121.223 -0.224 0.000 2.446 22 L HA 0.041 4.381 4.340 0.001 0.000 0.219 22 L C 0.263 177.010 176.870 -0.205 0.000 1.116 22 L CA 0.522 55.245 54.840 -0.196 0.000 0.844 22 L CB 0.094 42.049 42.059 -0.174 0.000 0.970 22 L HN 0.048 nan 8.230 nan 0.000 0.457 23 T N -2.121 112.269 114.554 -0.273 0.000 2.900 23 T HA 0.173 4.524 4.350 0.001 0.000 0.303 23 T C 0.648 175.211 174.700 -0.228 0.000 1.142 23 T CA -0.300 61.619 62.100 -0.301 0.000 1.007 23 T CB 2.129 70.635 68.868 -0.603 0.000 1.156 23 T HN 0.019 nan 8.240 nan 0.000 0.490 24 S N 0.422 116.032 115.700 -0.150 0.000 2.517 24 S HA 0.236 4.706 4.470 0.001 0.000 0.214 24 S C 0.690 175.249 174.600 -0.069 0.000 0.991 24 S CA -0.234 57.911 58.200 -0.093 0.000 0.906 24 S CB -0.477 62.689 63.200 -0.056 0.000 0.789 24 S HN 0.664 nan 8.310 nan 0.000 0.513 25 I N 3.242 123.765 120.570 -0.079 0.000 2.578 25 I HA 0.090 4.260 4.170 0.001 0.000 0.286 25 I C -0.559 175.595 176.117 0.061 0.000 1.126 25 I CA -0.235 61.078 61.300 0.022 0.000 1.380 25 I CB 0.702 38.777 38.000 0.125 0.000 1.408 25 I HN 0.018 nan 8.210 nan 0.000 0.532 26 V N 9.793 129.750 119.914 0.072 0.000 2.339 26 V HA 0.188 4.308 4.120 0.001 0.000 0.261 26 V C -1.973 174.198 176.094 0.128 0.000 1.058 26 V CA -1.637 60.721 62.300 0.095 0.000 0.897 26 V CB 0.345 32.202 31.823 0.056 0.000 1.052 26 V HN 0.569 nan 8.190 nan 0.000 0.480 27 P HA 0.245 nan 4.420 nan 0.000 0.271 27 P C 0.243 177.589 177.300 0.078 0.000 1.216 27 P CA -0.138 63.045 63.100 0.139 0.000 0.771 27 P CB 1.006 32.789 31.700 0.139 0.000 0.864 28 E N 1.353 121.580 120.200 0.045 0.000 2.340 28 E HA 0.129 4.479 4.350 0.001 0.000 0.198 28 E C 0.052 176.657 176.600 0.008 0.000 0.961 28 E CA 0.355 56.770 56.400 0.025 0.000 0.905 28 E CB 0.105 29.814 29.700 0.014 0.000 0.884 28 E HN 0.340 nan 8.360 nan 0.000 0.491 29 I N 0.753 121.324 120.570 0.001 0.000 2.436 29 I HA 0.338 4.509 4.170 0.001 0.000 0.289 29 I C 0.195 176.300 176.117 -0.020 0.000 1.010 29 I CA -0.603 60.688 61.300 -0.015 0.000 1.098 29 I CB 2.100 40.084 38.000 -0.027 0.000 1.266 29 I HN -0.135 nan 8.210 nan 0.000 0.434 30 G N 6.526 115.316 108.800 -0.017 0.000 2.356 30 G HA2 0.787 4.747 3.960 0.001 0.000 0.322 30 G HA3 0.787 4.747 3.960 0.001 0.000 0.322 30 G C -0.713 174.187 174.900 -0.000 0.000 1.125 30 G CA -0.372 44.713 45.100 -0.025 0.000 0.885 30 G HN 0.489 nan 8.290 nan 0.000 0.467 31 I N 1.841 122.412 120.570 0.003 0.000 2.466 31 I HA 0.358 4.529 4.170 0.001 0.000 0.289 31 I C -0.669 175.476 176.117 0.047 0.000 1.026 31 I CA -0.616 60.721 61.300 0.062 0.000 1.078 31 I CB 2.397 40.453 38.000 0.093 0.000 1.249 31 I HN 0.226 nan 8.210 nan 0.000 0.429 32 I N 5.429 126.040 120.570 0.069 0.000 2.390 32 I HA 0.309 4.480 4.170 0.001 0.000 0.283 32 I C -0.524 175.614 176.117 0.034 0.000 1.016 32 I CA -0.365 60.958 61.300 0.038 0.000 1.151 32 I CB 1.335 39.347 38.000 0.019 0.000 1.293 32 I HN 0.528 nan 8.210 nan 0.000 0.458 33 C N 4.768 124.067 119.300 -0.003 0.000 2.435 33 C HA 0.471 4.932 4.460 0.001 0.000 0.375 33 C C 1.612 176.593 174.990 -0.015 0.000 1.281 33 C CA -0.175 58.811 59.018 -0.053 0.000 1.963 33 C CB 0.388 28.075 27.740 -0.090 0.000 2.490 33 C HN 1.034 nan 8.230 nan 0.000 0.557 34 G N 2.421 111.216 108.800 -0.008 0.000 2.729 34 G HA2 0.115 4.075 3.960 0.001 0.000 0.211 34 G HA3 0.115 4.075 3.960 0.001 0.000 0.211 34 G C 0.787 175.711 174.900 0.039 0.000 1.182 34 G CA 0.567 45.698 45.100 0.051 0.000 0.851 34 G HN 0.747 nan 8.290 nan 0.000 0.607 41 A N -0.133 122.675 122.820 -0.020 0.000 2.019 41 A HA -0.216 4.105 4.320 0.001 0.000 0.219 41 A C 1.793 179.370 177.584 -0.012 0.000 1.164 41 A CA 1.873 53.899 52.037 -0.018 0.000 0.644 41 A CB -0.872 18.109 19.000 -0.031 0.000 0.805 41 A HN 0.706 nan 8.150 nan 0.000 0.449 42 D N -0.073 120.319 120.400 -0.013 0.000 2.309 42 D HA -0.062 4.579 4.640 0.001 0.000 0.212 42 D C 1.254 177.554 176.300 0.000 0.000 0.968 42 D CA 1.395 55.390 54.000 -0.008 0.000 0.882 42 D CB -0.169 40.625 40.800 -0.010 0.000 0.918 42 D HN 0.364 nan 8.370 nan 0.000 0.503 43 G N 0.793 109.596 108.800 0.005 0.000 3.969 43 G HA2 0.284 4.244 3.960 0.001 0.000 0.291 43 G HA3 0.284 4.244 3.960 0.001 0.000 0.291 43 G C 0.293 175.203 174.900 0.017 0.000 1.016 43 G CA 0.143 45.251 45.100 0.012 0.000 0.819 43 G HN 0.198 nan 8.290 nan 0.000 0.493 44 V N -1.443 118.481 119.914 0.016 0.000 2.649 44 V HA 0.557 4.677 4.120 0.001 0.000 0.292 44 V C 0.069 176.177 176.094 0.025 0.000 1.055 44 V CA -1.224 61.089 62.300 0.022 0.000 1.023 44 V CB 1.213 33.048 31.823 0.019 0.000 0.992 44 V HN 0.119 nan 8.190 nan 0.000 0.480 45 K N 2.743 123.159 120.400 0.027 0.000 2.295 45 K HA 0.161 4.481 4.320 0.001 0.000 0.270 45 K C 0.084 176.704 176.600 0.032 0.000 1.011 45 K CA 0.238 56.541 56.287 0.026 0.000 0.953 45 K CB 0.090 32.604 32.500 0.025 0.000 0.956 45 K HN 0.947 nan 8.250 nan 0.000 0.477 46 D N 1.604 122.021 120.400 0.028 0.000 2.692 46 D HA -0.188 4.452 4.640 0.001 0.000 0.233 46 D C -0.396 175.929 176.300 0.042 0.000 1.172 46 D CA 1.085 55.103 54.000 0.030 0.000 0.636 46 D CB -0.964 39.853 40.800 0.028 0.000 1.028 46 D HN 0.552 nan 8.370 nan 0.000 0.419 47 K N -0.155 120.270 120.400 0.042 0.000 2.350 47 K HA 0.328 4.648 4.320 0.001 0.000 0.279 47 K C 0.116 176.755 176.600 0.064 0.000 1.027 47 K CA -0.276 56.045 56.287 0.058 0.000 0.969 47 K CB 1.097 33.622 32.500 0.041 0.000 0.954 47 K HN -0.037 nan 8.250 nan 0.000 0.474 48 I N 3.446 124.080 120.570 0.106 0.000 2.354 48 I HA 0.115 4.285 4.170 0.001 0.000 0.286 48 I C -0.415 175.783 176.117 0.136 0.000 1.007 48 I CA -0.523 60.837 61.300 0.099 0.000 1.167 48 I CB 0.971 39.021 38.000 0.084 0.000 1.320 48 I HN 0.676 nan 8.210 nan 0.000 0.458 49 T N 7.678 122.278 114.554 0.077 0.000 2.747 49 T HA 0.518 4.868 4.350 0.001 0.000 0.301 49 T C 0.439 175.175 174.700 0.061 0.000 0.952 49 T CA -0.130 62.007 62.100 0.062 0.000 0.983 49 T CB 0.383 69.262 68.868 0.018 0.000 0.930 49 T HN 0.263 nan 8.240 nan 0.000 0.494 50 I N 6.656 127.286 120.570 0.099 0.000 2.328 50 I HA 0.283 4.454 4.170 0.001 0.000 0.287 50 I C -2.240 173.900 176.117 0.039 0.000 1.012 50 I CA -2.710 58.639 61.300 0.082 0.000 1.195 50 I CB 1.503 39.585 38.000 0.136 0.000 1.350 50 I HN 0.255 nan 8.210 nan 0.000 0.464 51 P HA 0.008 nan 4.420 nan 0.000 0.268 51 P C 0.147 177.495 177.300 0.080 0.000 1.205 51 P CA -0.070 63.015 63.100 -0.025 0.000 0.771 51 P CB 0.367 32.065 31.700 -0.003 0.000 0.858 52 Y N 1.079 121.374 120.300 -0.009 0.000 2.207 52 Y HA -0.200 4.351 4.550 0.001 0.000 0.287 52 Y C 2.459 178.399 175.900 0.067 0.000 1.156 52 Y CA 1.898 60.008 58.100 0.017 0.000 1.182 52 Y CB -2.341 36.255 38.460 0.227 0.000 0.979 52 Y HN 0.361 nan 8.280 nan 0.000 0.521 53 T N -2.054 112.632 114.554 0.219 0.000 2.897 53 T HA -0.201 4.150 4.350 0.001 0.000 0.271 53 T C 1.674 176.437 174.700 0.104 0.000 1.084 53 T CA 1.540 63.727 62.100 0.146 0.000 1.123 53 T CB -0.146 68.781 68.868 0.099 0.000 0.865 53 T HN -0.007 nan 8.240 nan 0.000 0.496 54 K N 0.597 121.056 120.400 0.098 0.000 2.404 54 K HA 0.380 4.700 4.320 0.001 0.000 0.194 54 K C -0.069 176.590 176.600 0.097 0.000 1.023 54 K CA -0.071 56.273 56.287 0.096 0.000 1.094 54 K CB -0.054 32.504 32.500 0.096 0.000 0.841 54 K HN 0.540 nan 8.250 nan 0.000 0.523 55 I N 2.263 122.860 120.570 0.045 0.000 2.371 55 I HA 0.293 4.464 4.170 0.001 0.000 0.282 55 I C -2.368 173.704 176.117 -0.075 0.000 1.031 55 I CA -2.686 58.584 61.300 -0.050 0.000 1.180 55 I CB 1.423 39.390 38.000 -0.056 0.000 1.336 55 I HN -0.189 nan 8.210 nan 0.000 0.467 56 P HA 0.058 nan 4.420 nan 0.000 0.265 56 P C 0.318 177.579 177.300 -0.066 0.000 1.193 56 P CA 0.441 63.443 63.100 -0.163 0.000 0.765 56 P CB 0.342 31.888 31.700 -0.257 0.000 0.823 57 N N -0.926 117.758 118.700 -0.026 0.000 2.951 57 N HA -0.261 4.479 4.740 0.001 0.000 0.218 57 N C 0.016 175.501 175.510 -0.043 0.000 0.858 57 N CA 0.363 53.392 53.050 -0.034 0.000 1.050 57 N CB -1.265 37.198 38.487 -0.040 0.000 1.012 57 N HN 0.365 nan 8.380 nan 0.000 0.611 58 F N 3.088 122.959 119.950 -0.131 0.000 2.529 58 F HA 0.203 4.731 4.527 0.001 0.000 0.365 58 F C -1.756 173.923 175.800 -0.201 0.000 1.102 58 F CA -1.315 56.580 58.000 -0.175 0.000 1.271 58 F CB 0.569 39.492 39.000 -0.129 0.000 1.120 58 F HN -0.106 nan 8.300 nan 0.000 0.579 59 P HA 0.066 nan 4.420 nan 0.000 0.269 59 P C -1.533 175.795 177.300 0.046 0.000 1.209 59 P CA 0.061 62.787 63.100 -0.623 0.000 0.776 59 P CB 0.487 31.144 31.700 -1.739 0.000 0.876 60 Q N 0.264 120.219 119.800 0.258 0.000 2.365 60 Q HA 0.447 4.788 4.340 0.001 0.000 0.269 60 Q C 0.065 176.364 176.000 0.498 0.000 1.061 60 Q CA -0.764 55.320 55.803 0.468 0.000 0.816 60 Q CB 1.985 30.910 28.738 0.312 0.000 1.325 60 Q HN 0.474 nan 8.270 nan 0.000 0.446 69 N N 0.915 118.973 118.700 -1.069 0.000 2.235 69 N HA 0.455 5.195 4.740 0.001 0.000 0.293 69 N C -1.412 174.009 175.510 -0.147 0.000 1.083 69 N CA -0.673 52.070 53.050 -0.510 0.000 0.801 69 N CB 2.628 40.978 38.487 -0.229 0.000 1.559 69 N HN 0.299 nan 8.380 nan 0.000 0.472 70 L N 2.163 123.431 121.223 0.076 0.000 2.265 70 L HA 0.505 4.845 4.340 0.001 0.000 0.288 70 L C -0.098 176.779 176.870 0.011 0.000 1.058 70 L CA -0.225 54.653 54.840 0.063 0.000 0.809 70 L CB 0.293 42.426 42.059 0.123 0.000 1.179 70 L HN 0.450 nan 8.230 nan 0.000 0.429 71 I N 4.757 125.258 120.570 -0.115 0.000 2.328 71 I HA 0.275 4.445 4.170 0.001 0.000 0.287 71 I C -0.591 175.432 176.117 -0.157 0.000 1.012 71 I CA -0.457 60.815 61.300 -0.047 0.000 1.195 71 I CB 0.699 38.676 38.000 -0.038 0.000 1.350 71 I HN 0.317 nan 8.210 nan 0.000 0.464 72 F N 3.946 123.900 119.950 0.007 0.000 2.397 72 F HA 0.814 5.342 4.527 0.000 0.000 0.331 72 F C 0.977 176.782 175.800 0.008 0.000 1.090 72 F CA -0.031 57.975 58.000 0.009 0.000 1.065 72 F CB 1.883 40.887 39.000 0.005 0.000 1.184 72 F HN 0.571 nan 8.300 nan 0.000 0.499 73 G N 0.291 109.197 108.800 0.176 0.000 2.367 73 G HA2 0.408 4.368 3.960 0.001 0.000 0.272 73 G HA3 0.408 4.368 3.960 0.001 0.000 0.272 73 G C -1.483 173.461 174.900 0.073 0.000 1.271 73 G CA -0.517 44.648 45.100 0.108 0.000 0.893 73 G HN 0.719 nan 8.290 nan 0.000 0.485 74 T N -1.177 113.407 114.554 0.051 0.000 2.823 74 T HA 0.762 5.112 4.350 0.001 0.000 0.279 74 T C -0.568 174.149 174.700 0.030 0.000 0.998 74 T CA -0.625 61.498 62.100 0.038 0.000 0.994 74 T CB 1.918 70.806 68.868 0.033 0.000 0.960 74 T HN 0.742 nan 8.240 nan 0.000 0.448 75 L N 2.504 123.742 121.223 0.025 0.000 2.406 75 L HA 0.411 4.751 4.340 0.001 0.000 0.272 75 L C -0.106 176.777 176.870 0.021 0.000 0.980 75 L CA -0.702 54.154 54.840 0.026 0.000 0.831 75 L CB 1.944 44.019 42.059 0.028 0.000 1.253 75 L HN 1.085 nan 8.230 nan 0.000 0.406 76 S N 2.958 118.673 115.700 0.024 0.000 3.559 76 S HA -0.216 4.254 4.470 0.001 0.000 0.369 76 S C 1.101 175.709 174.600 0.012 0.000 0.987 76 S CA 1.025 59.237 58.200 0.020 0.000 1.187 76 S CB -1.331 61.881 63.200 0.019 0.000 0.914 76 S HN 1.363 nan 8.310 nan 0.000 0.480 77 G N -0.457 108.351 108.800 0.014 0.000 2.179 77 G HA2 -0.317 3.643 3.960 0.001 0.000 0.260 77 G HA3 -0.317 3.643 3.960 0.001 0.000 0.260 77 G C -0.038 174.868 174.900 0.010 0.000 0.977 77 G CA 0.435 45.542 45.100 0.012 0.000 0.641 77 G HN 0.634 nan 8.290 nan 0.000 0.533 78 R N 0.228 120.735 120.500 0.010 0.000 2.711 78 R HA 0.486 4.826 4.340 0.001 0.000 0.284 78 R C 0.064 176.377 176.300 0.020 0.000 0.968 78 R CA -0.855 55.251 56.100 0.010 0.000 0.924 78 R CB 1.018 31.316 30.300 -0.003 0.000 1.162 78 R HN 0.251 nan 8.270 nan 0.000 0.465 79 K N 1.817 122.234 120.400 0.029 0.000 2.349 79 K HA 0.247 4.567 4.320 0.001 0.000 0.288 79 K C 0.279 176.903 176.600 0.041 0.000 1.058 79 K CA -0.277 56.039 56.287 0.049 0.000 0.953 79 K CB 0.846 33.386 32.500 0.066 0.000 0.997 79 K HN 0.430 nan 8.250 nan 0.000 0.477 80 V N -0.220 119.714 119.914 0.033 0.000 3.001 80 V HA 0.611 4.732 4.120 0.001 0.000 0.314 80 V C -0.824 175.213 176.094 -0.095 0.000 1.099 80 V CA -1.028 61.263 62.300 -0.014 0.000 0.989 80 V CB 1.991 33.804 31.823 -0.016 0.000 1.040 80 V HN 0.426 nan 8.190 nan 0.000 0.434 81 V N 3.643 123.438 119.914 -0.198 0.000 2.444 81 V HA 0.666 4.786 4.120 0.001 0.000 0.294 81 V C -0.560 175.367 176.094 -0.278 0.000 1.022 81 V CA -0.251 61.754 62.300 -0.493 0.000 0.850 81 V CB 1.750 33.149 31.823 -0.707 0.000 0.992 81 V HN 0.906 nan 8.190 nan 0.000 0.426 82 V N 8.081 127.846 119.914 -0.249 0.000 2.370 82 V HA 0.423 4.543 4.120 0.001 0.000 0.279 82 V C 0.259 176.301 176.094 -0.087 0.000 1.029 82 V CA -0.385 61.847 62.300 -0.113 0.000 0.870 82 V CB 1.504 33.286 31.823 -0.068 0.000 0.984 82 V HN 0.951 nan 8.190 nan 0.000 0.451 83 M N 4.968 124.558 119.600 -0.017 0.000 2.094 83 M HA 0.342 4.822 4.480 0.001 0.000 0.348 83 M C -0.148 176.193 176.300 0.069 0.000 1.267 83 M CA -0.083 55.265 55.300 0.079 0.000 1.125 83 M CB 0.419 33.084 32.600 0.108 0.000 1.527 83 M HN 0.759 nan 8.290 nan 0.000 0.447 84 Q N 4.462 124.291 119.800 0.049 0.000 2.431 84 Q HA 0.543 4.883 4.340 0.001 0.000 0.249 84 Q C -0.778 175.172 176.000 -0.083 0.000 1.025 84 Q CA -0.173 55.605 55.803 -0.042 0.000 0.835 84 Q CB 1.052 29.729 28.738 -0.102 0.000 1.207 84 Q HN 1.014 nan 8.270 nan 0.000 0.490 85 G N 3.697 112.477 108.800 -0.034 0.000 3.152 85 G HA2 -0.118 3.843 3.960 0.001 0.000 0.666 85 G HA3 -0.118 3.843 3.960 0.001 0.000 0.666 85 G C -0.976 173.821 174.900 -0.172 0.000 1.205 85 G CA -0.935 44.119 45.100 -0.076 0.000 1.178 85 G HN 0.583 nan 8.290 nan 0.000 0.510 86 R N 0.357 120.690 120.500 -0.279 0.000 2.596 86 R HA 0.747 5.087 4.340 0.001 0.000 0.267 86 R C -0.600 175.214 176.300 -0.811 0.000 1.026 86 R CA -0.702 55.111 56.100 -0.479 0.000 1.087 86 R CB 0.985 30.997 30.300 -0.479 0.000 1.132 86 R HN 0.291 nan 8.270 nan 0.000 0.531 87 F N 1.588 121.258 119.950 -0.467 0.000 2.325 87 F HA 0.280 4.807 4.527 0.000 0.000 0.369 87 F C 0.352 175.945 175.800 -0.345 0.000 1.095 87 F CA -0.643 57.051 58.000 -0.511 0.000 1.082 87 F CB 0.689 39.237 39.000 -0.754 0.000 1.289 87 F HN 0.198 nan 8.300 nan 0.000 0.462 88 H N 4.267 123.366 119.070 0.049 0.000 2.502 88 H HA 0.217 4.773 4.556 0.000 0.000 0.327 88 H C 1.029 176.202 175.328 -0.259 0.000 1.099 88 H CA -0.471 55.400 56.048 -0.295 0.000 1.323 88 H CB 1.638 30.802 29.762 -0.997 0.000 1.450 88 H HN 0.528 nan 8.280 nan 0.000 0.502 89 M N 2.293 121.851 119.600 -0.070 0.000 2.159 89 M HA -0.167 4.313 4.480 0.001 0.000 0.263 89 M C 1.933 178.217 176.300 -0.026 0.000 1.063 89 M CA 1.371 56.675 55.300 0.006 0.000 1.110 89 M CB -1.038 31.606 32.600 0.074 0.000 1.374 89 M HN 0.667 nan 8.290 nan 0.000 0.411 90 Y N 0.014 120.382 120.300 0.112 0.000 2.483 90 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 90 Y C 1.707 177.604 175.900 -0.005 0.000 1.143 90 Y CA 0.524 58.644 58.100 0.033 0.000 1.289 90 Y CB -1.264 37.195 38.460 -0.002 0.000 0.983 90 Y HN 0.158 nan 8.280 nan 0.000 0.556 91 E N 0.680 120.791 120.200 -0.148 0.000 2.427 91 E HA 0.076 4.426 4.350 0.001 0.000 0.196 91 E C 1.836 178.260 176.600 -0.294 0.000 1.028 91 E CA 0.877 57.178 56.400 -0.165 0.000 0.864 91 E CB -0.243 29.276 29.700 -0.302 0.000 0.813 91 E HN 0.725 nan 8.360 nan 0.000 0.514 92 G N 0.488 109.170 108.800 -0.196 0.000 2.159 92 G HA2 -0.255 3.706 3.960 0.001 0.000 0.227 92 G HA3 -0.255 3.706 3.960 0.001 0.000 0.227 92 G C -0.137 174.676 174.900 -0.146 0.000 0.986 92 G CA -0.105 44.903 45.100 -0.153 0.000 0.651 92 G HN 0.143 nan 8.290 nan 0.000 0.523 93 Y N 2.324 122.617 120.300 -0.012 0.000 2.480 93 Y HA 0.422 4.972 4.550 0.000 0.000 0.338 93 Y C 1.535 177.400 175.900 -0.060 0.000 1.220 93 Y CA 0.054 58.135 58.100 -0.030 0.000 1.430 93 Y CB 0.687 39.144 38.460 -0.005 0.000 1.311 93 Y HN 0.425 nan 8.280 nan 0.000 0.575 94 S N 1.435 117.189 115.700 0.089 0.000 2.624 94 S HA 0.123 4.594 4.470 0.001 0.000 0.263 94 S C 0.975 175.552 174.600 -0.038 0.000 1.287 94 S CA -0.721 57.480 58.200 0.001 0.000 0.990 94 S CB 0.720 63.901 63.200 -0.033 0.000 0.950 94 S HN 0.692 nan 8.310 nan 0.000 0.561 95 N N 1.587 120.256 118.700 -0.051 0.000 2.094 95 N HA -0.134 4.606 4.740 0.001 0.000 0.191 95 N C 1.144 176.572 175.510 -0.137 0.000 1.023 95 N CA 1.691 54.696 53.050 -0.076 0.000 0.857 95 N CB -0.740 37.708 38.487 -0.066 0.000 1.013 95 N HN 0.676 nan 8.380 nan 0.000 0.426 96 D N -0.033 120.280 120.400 -0.145 0.000 2.144 96 D HA -0.061 4.579 4.640 0.001 0.000 0.200 96 D C 1.549 177.679 176.300 -0.284 0.000 0.978 96 D CA 1.004 54.888 54.000 -0.194 0.000 0.833 96 D CB -0.210 40.497 40.800 -0.155 0.000 0.961 96 D HN 0.248 nan 8.370 nan 0.000 0.470 97 T N 0.657 115.034 114.554 -0.295 0.000 2.777 97 T HA -0.078 4.272 4.350 0.001 0.000 0.266 97 T C 2.254 176.575 174.700 -0.633 0.000 1.040 97 T CA 0.596 62.398 62.100 -0.497 0.000 1.141 97 T CB -0.102 68.516 68.868 -0.416 0.000 0.868 97 T HN -0.030 nan 8.240 nan 0.000 0.444 98 V N 1.463 121.147 119.914 -0.385 0.000 2.453 98 V HA -0.067 4.054 4.120 0.001 0.000 0.247 98 V C 2.797 178.714 176.094 -0.296 0.000 1.048 98 V CA 1.519 63.639 62.300 -0.300 0.000 1.049 98 V CB -1.033 30.708 31.823 -0.136 0.000 0.672 98 V HN 0.496 nan 8.190 nan 0.000 0.457 99 A N -0.248 122.399 122.820 -0.287 0.000 1.929 99 A HA -0.131 4.189 4.320 0.001 0.000 0.216 99 A C 2.205 179.579 177.584 -0.349 0.000 1.176 99 A CA 1.709 53.575 52.037 -0.285 0.000 0.628 99 A CB -0.501 18.336 19.000 -0.272 0.000 0.816 99 A HN 0.482 nan 8.150 nan 0.000 0.444 100 L N 0.125 121.101 121.223 -0.412 0.000 2.013 100 L HA -0.120 4.220 4.340 0.001 0.000 0.212 100 L C -0.738 175.901 176.870 -0.385 0.000 1.073 100 L CA 2.093 56.678 54.840 -0.424 0.000 0.753 100 L CB -0.828 40.946 42.059 -0.474 0.000 0.890 100 L HN 0.205 nan 8.230 nan 0.000 0.432 101 P HA -0.192 nan 4.420 nan 0.000 0.215 101 P C 1.766 179.012 177.300 -0.090 0.000 1.153 101 P CA 1.443 64.397 63.100 -0.243 0.000 0.853 101 P CB -0.125 31.442 31.700 -0.223 0.000 0.788 102 I N -0.776 119.705 120.570 -0.148 0.000 2.252 102 I HA -0.148 4.022 4.170 0.001 0.000 0.245 102 I C 2.263 178.309 176.117 -0.118 0.000 1.102 102 I CA 1.499 62.734 61.300 -0.109 0.000 1.385 102 I CB -1.367 36.557 38.000 -0.127 0.000 1.064 102 I HN 0.010 nan 8.210 nan 0.000 0.414 103 R N 0.148 120.508 120.500 -0.234 0.000 2.115 103 R HA -0.050 4.290 4.340 0.001 0.000 0.230 103 R C 2.381 178.654 176.300 -0.046 0.000 1.111 103 R CA 0.739 56.657 56.100 -0.303 0.000 0.976 103 R CB -0.261 29.503 30.300 -0.893 0.000 0.870 103 R HN 0.183 nan 8.270 nan 0.000 0.445 104 V N 1.387 121.283 119.914 -0.030 0.000 2.295 104 V HA -0.289 3.831 4.120 0.001 0.000 0.246 104 V C 2.342 178.499 176.094 0.106 0.000 1.049 104 V CA 1.784 64.132 62.300 0.080 0.000 1.024 104 V CB -0.349 31.572 31.823 0.163 0.000 0.648 104 V HN 0.328 nan 8.190 nan 0.000 0.447 105 M N -0.434 119.215 119.600 0.081 0.000 2.108 105 M HA -0.251 4.229 4.480 0.001 0.000 0.261 105 M C 2.325 178.672 176.300 0.078 0.000 1.066 105 M CA 2.188 57.534 55.300 0.077 0.000 1.107 105 M CB -0.465 32.157 32.600 0.036 0.000 1.356 105 M HN 0.221 nan 8.290 nan 0.000 0.406 106 K N 0.907 121.351 120.400 0.074 0.000 2.032 106 K HA -0.166 4.155 4.320 0.001 0.000 0.209 106 K C 1.504 178.170 176.600 0.111 0.000 1.048 106 K CA 1.656 58.002 56.287 0.098 0.000 0.927 106 K CB -0.539 32.052 32.500 0.153 0.000 0.712 106 K HN 0.121 nan 8.250 nan 0.000 0.441 107 L N 0.594 121.897 121.223 0.133 0.000 2.201 107 L HA 0.001 4.341 4.340 0.001 0.000 0.212 107 L C 2.012 178.933 176.870 0.085 0.000 1.105 107 L CA 1.328 56.227 54.840 0.098 0.000 0.775 107 L CB -0.420 41.687 42.059 0.079 0.000 0.913 107 L HN 0.214 nan 8.230 nan 0.000 0.440 108 L N -1.376 119.912 121.223 0.107 0.000 2.376 108 L HA 0.063 4.403 4.340 0.001 0.000 0.219 108 L C 1.535 178.472 176.870 0.112 0.000 1.133 108 L CA 0.893 55.811 54.840 0.130 0.000 0.816 108 L CB -0.365 41.819 42.059 0.208 0.000 0.933 108 L HN 0.516 nan 8.230 nan 0.000 0.449 109 G N -1.004 107.849 108.800 0.088 0.000 2.227 109 G HA2 -0.193 3.767 3.960 0.001 0.000 0.168 109 G HA3 -0.193 3.767 3.960 0.001 0.000 0.168 109 G C 0.145 175.077 174.900 0.055 0.000 1.006 109 G CA -0.300 44.840 45.100 0.067 0.000 0.684 109 G HN -0.013 nan 8.290 nan 0.000 0.489 110 V N 1.199 121.147 119.914 0.057 0.000 2.540 110 V HA 0.213 4.333 4.120 0.001 0.000 0.297 110 V C 1.396 177.504 176.094 0.022 0.000 1.024 110 V CA 1.460 63.781 62.300 0.035 0.000 1.105 110 V CB 1.270 33.110 31.823 0.028 0.000 0.938 110 V HN 0.442 nan 8.190 nan 0.000 0.482 111 K N 4.384 124.790 120.400 0.010 0.000 2.399 111 K HA 0.437 4.757 4.320 0.001 0.000 0.196 111 K C -0.078 176.516 176.600 -0.010 0.000 1.103 111 K CA 0.260 56.547 56.287 0.001 0.000 0.986 111 K CB 0.742 33.241 32.500 -0.002 0.000 0.952 111 K HN 0.506 nan 8.250 nan 0.000 0.541 112 I N 1.997 122.559 120.570 -0.014 0.000 2.499 112 I HA 0.233 4.403 4.170 0.001 0.000 0.288 112 I C -1.511 174.596 176.117 -0.016 0.000 1.048 112 I CA -1.215 60.072 61.300 -0.022 0.000 1.062 112 I CB 2.200 40.176 38.000 -0.040 0.000 1.238 112 I HN -0.114 nan 8.210 nan 0.000 0.426 113 L N 7.555 128.772 121.223 -0.010 0.000 2.296 113 L HA 0.616 4.957 4.340 0.001 0.000 0.286 113 L C -0.926 175.956 176.870 0.020 0.000 1.023 113 L CA -0.054 54.784 54.840 -0.002 0.000 0.812 113 L CB 1.257 43.307 42.059 -0.016 0.000 1.223 113 L HN 0.531 nan 8.230 nan 0.000 0.421 114 M N 6.246 125.868 119.600 0.037 0.000 2.227 114 M HA 0.557 5.037 4.480 0.001 0.000 0.335 114 M C -1.070 175.328 176.300 0.164 0.000 1.053 114 M CA -0.749 54.596 55.300 0.074 0.000 0.973 114 M CB 2.018 34.593 32.600 -0.042 0.000 1.623 114 M HN 0.477 nan 8.290 nan 0.000 0.434 115 V N 3.168 123.161 119.914 0.132 0.000 2.709 115 V HA 0.818 4.938 4.120 0.001 0.000 0.308 115 V C -0.738 175.448 176.094 0.154 0.000 1.062 115 V CA -0.249 62.126 62.300 0.126 0.000 0.901 115 V CB 2.328 34.158 31.823 0.011 0.000 1.003 115 V HN 0.965 nan 8.190 nan 0.000 0.425 116 S N 4.611 120.380 115.700 0.115 0.000 2.568 116 S HA 0.863 5.334 4.470 0.001 0.000 0.302 116 S C -0.724 173.891 174.600 0.025 0.000 1.082 116 S CA -0.592 57.631 58.200 0.038 0.000 1.009 116 S CB 1.826 64.929 63.200 -0.161 0.000 1.069 116 S HN 1.388 nan 8.310 nan 0.000 0.500 117 N N -0.064 118.670 118.700 0.057 0.000 2.732 117 N HA 0.673 5.414 4.740 0.001 0.000 0.259 117 N C -1.295 174.305 175.510 0.151 0.000 1.402 117 N CA -0.877 52.236 53.050 0.106 0.000 0.829 117 N CB 1.104 39.660 38.487 0.115 0.000 1.495 117 N HN 0.900 nan 8.380 nan 0.000 0.511 118 A N -0.390 122.528 122.820 0.164 0.000 2.310 118 A HA 0.885 5.205 4.320 0.001 0.000 0.299 118 A C -0.361 177.341 177.584 0.197 0.000 1.147 118 A CA -0.061 52.073 52.037 0.160 0.000 0.818 118 A CB 0.030 19.107 19.000 0.127 0.000 1.096 118 A HN 1.157 nan 8.150 nan 0.000 0.495 119 A N 1.075 123.996 122.820 0.168 0.000 2.572 119 A HA 0.770 5.090 4.320 0.001 0.000 0.295 119 A C 0.095 177.722 177.584 0.071 0.000 1.072 119 A CA -0.069 52.048 52.037 0.134 0.000 0.691 119 A CB 1.068 20.168 19.000 0.167 0.000 1.291 119 A HN 1.879 nan 8.150 nan 0.000 0.404 120 G N -0.015 108.804 108.800 0.032 0.000 2.390 120 G HA2 0.504 4.465 3.960 0.001 0.000 0.270 120 G HA3 0.504 4.465 3.960 0.001 0.000 0.270 120 G C 0.412 175.301 174.900 -0.019 0.000 1.211 120 G CA 0.240 45.340 45.100 -0.001 0.000 0.842 120 G HN 1.340 nan 8.290 nan 0.000 0.519 121 G N 1.338 110.122 108.800 -0.027 0.000 2.394 121 G HA2 0.369 4.329 3.960 0.001 0.000 0.298 121 G HA3 0.369 4.329 3.960 0.001 0.000 0.298 121 G C 0.896 175.769 174.900 -0.045 0.000 1.087 121 G CA -0.479 44.598 45.100 -0.038 0.000 1.035 121 G HN 0.532 nan 8.290 nan 0.000 0.420 122 L N 2.514 123.711 121.223 -0.044 0.000 2.071 122 L HA 0.062 4.402 4.340 0.001 0.000 0.201 122 L C 1.674 178.520 176.870 -0.040 0.000 1.076 122 L CA -0.021 54.795 54.840 -0.039 0.000 0.755 122 L CB -0.285 41.752 42.059 -0.037 0.000 0.915 122 L HN 0.441 nan 8.230 nan 0.000 0.445 123 N N 1.442 120.116 118.700 -0.044 0.000 2.301 123 N HA -0.134 4.607 4.740 0.001 0.000 0.267 123 N C 0.804 176.278 175.510 -0.060 0.000 1.304 123 N CA 0.318 53.339 53.050 -0.048 0.000 0.851 123 N CB 0.710 39.161 38.487 -0.060 0.000 1.070 123 N HN 0.087 nan 8.380 nan 0.000 0.483 124 R N 1.769 122.243 120.500 -0.043 0.000 2.285 124 R HA -0.068 4.272 4.340 0.001 0.000 0.213 124 R C 1.658 177.929 176.300 -0.047 0.000 1.068 124 R CA 0.817 56.893 56.100 -0.040 0.000 1.004 124 R CB -0.600 29.684 30.300 -0.026 0.000 0.873 124 R HN 0.711 nan 8.270 nan 0.000 0.467 125 S N -0.376 115.289 115.700 -0.059 0.000 2.527 125 S HA 0.090 4.560 4.470 0.001 0.000 0.222 125 S C 1.051 175.580 174.600 -0.117 0.000 0.985 125 S CA -0.182 57.984 58.200 -0.056 0.000 0.921 125 S CB -0.083 63.101 63.200 -0.027 0.000 0.772 125 S HN 0.083 nan 8.310 nan 0.000 0.529 126 L N 1.768 122.887 121.223 -0.174 0.000 2.417 126 L HA 0.382 4.723 4.340 0.001 0.000 0.268 126 L C 0.251 177.050 176.870 -0.119 0.000 1.158 126 L CA -0.185 54.511 54.840 -0.240 0.000 0.819 126 L CB 0.622 42.552 42.059 -0.215 0.000 1.112 126 L HN 0.160 nan 8.230 nan 0.000 0.458 127 K N 2.375 122.720 120.400 -0.092 0.000 2.281 127 K HA 0.516 4.836 4.320 0.001 0.000 0.242 127 K C -0.883 175.681 176.600 -0.059 0.000 0.971 127 K CA -1.013 55.242 56.287 -0.054 0.000 0.834 127 K CB 1.945 34.429 32.500 -0.026 0.000 1.181 127 K HN 0.363 nan 8.250 nan 0.000 0.435 128 L N 1.511 122.701 121.223 -0.055 0.000 2.578 128 L HA -0.112 4.229 4.340 0.001 0.000 0.279 128 L C 1.298 178.120 176.870 -0.080 0.000 1.227 128 L CA 1.326 56.132 54.840 -0.057 0.000 0.900 128 L CB -0.125 41.904 42.059 -0.050 0.000 1.144 128 L HN 1.129 nan 8.230 nan 0.000 0.496 129 G N 1.770 110.515 108.800 -0.091 0.000 2.179 129 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 129 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 129 G C 0.127 174.822 174.900 -0.341 0.000 0.977 129 G CA -0.033 44.964 45.100 -0.172 0.000 0.641 129 G HN 0.632 nan 8.290 nan 0.000 0.533 130 D N -0.104 120.178 120.400 -0.197 0.000 2.382 130 D HA 0.480 5.121 4.640 0.001 0.000 0.240 130 D C 0.519 176.759 176.300 -0.100 0.000 1.146 130 D CA 0.234 54.142 54.000 -0.154 0.000 0.897 130 D CB 0.206 41.033 40.800 0.044 0.000 1.197 130 D HN 0.210 nan 8.370 nan 0.000 0.432 131 F N 0.453 120.547 119.950 0.239 0.000 2.404 131 F HA 0.336 4.863 4.527 0.000 0.000 0.354 131 F C 0.230 176.233 175.800 0.339 0.000 1.122 131 F CA -0.997 57.187 58.000 0.307 0.000 1.080 131 F CB 1.236 40.470 39.000 0.389 0.000 1.131 131 F HN -0.131 nan 8.300 nan 0.000 0.471 132 V N 5.758 125.951 119.914 0.464 0.000 2.293 132 V HA 0.258 4.378 4.120 0.001 0.000 0.275 132 V C 0.283 176.537 176.094 0.267 0.000 1.021 132 V CA -0.729 61.772 62.300 0.336 0.000 0.815 132 V CB 0.937 32.885 31.823 0.210 0.000 1.025 132 V HN 0.589 nan 8.190 nan 0.000 0.448 133 I N 5.443 126.186 120.570 0.288 0.000 2.668 133 I HA 0.064 4.234 4.170 0.001 0.000 0.285 133 I C 0.327 176.437 176.117 -0.011 0.000 1.168 133 I CA 0.149 61.522 61.300 0.122 0.000 1.424 133 I CB 0.505 38.660 38.000 0.259 0.000 1.377 133 I HN 0.366 nan 8.210 nan 0.000 0.560 134 L N 8.037 129.133 121.223 -0.213 0.000 2.410 134 L HA 0.117 4.457 4.340 0.001 0.000 0.273 134 L C 1.251 177.874 176.870 -0.413 0.000 1.144 134 L CA -0.010 54.576 54.840 -0.423 0.000 0.863 134 L CB 0.269 41.793 42.059 -0.892 0.000 1.140 134 L HN 0.742 nan 8.230 nan 0.000 0.463 135 K N -0.014 120.238 120.400 -0.246 0.000 2.373 135 K HA 0.291 4.611 4.320 0.001 0.000 0.200 135 K C -0.212 176.377 176.600 -0.018 0.000 1.054 135 K CA -0.254 56.000 56.287 -0.055 0.000 1.065 135 K CB 0.916 33.438 32.500 0.037 0.000 0.886 135 K HN 0.479 nan 8.250 nan 0.000 0.546 136 D N 0.151 120.434 120.400 -0.195 0.000 2.755 136 D HA 0.164 4.804 4.640 0.001 0.000 0.277 136 D C -1.672 174.607 176.300 -0.034 0.000 1.261 136 D CA -0.528 53.457 54.000 -0.025 0.000 0.759 136 D CB 1.249 42.063 40.800 0.023 0.000 1.279 136 D HN 0.313 nan 8.370 nan 0.000 0.420 137 H N -0.861 118.316 119.070 0.177 0.000 2.977 137 H HA 0.693 5.249 4.556 0.000 0.000 0.350 137 H C -0.915 174.529 175.328 0.194 0.000 1.238 137 H CA -0.995 55.168 56.048 0.192 0.000 1.124 137 H CB 1.496 31.418 29.762 0.267 0.000 1.866 137 H HN 0.251 nan 8.280 nan 0.000 0.550 138 I N 2.272 123.124 120.570 0.471 0.000 2.439 138 I HA 0.094 4.264 4.170 0.001 0.000 0.283 138 I C -1.112 175.230 176.117 0.375 0.000 1.023 138 I CA -0.591 60.932 61.300 0.371 0.000 1.100 138 I CB 1.848 39.969 38.000 0.201 0.000 1.238 138 I HN 0.578 nan 8.210 nan 0.000 0.445 139 Y N 7.186 127.618 120.300 0.221 0.000 2.724 139 Y HA 0.276 4.827 4.550 0.001 0.000 0.332 139 Y C 1.023 176.967 175.900 0.074 0.000 1.276 139 Y CA -0.654 57.492 58.100 0.075 0.000 1.597 139 Y CB 0.570 39.054 38.460 0.039 0.000 1.584 139 Y HN 0.658 nan 8.280 nan 0.000 0.478 140 L N 4.829 126.162 121.223 0.184 0.000 2.012 140 L HA -0.188 4.152 4.340 0.001 0.000 0.210 140 L C -0.687 176.142 176.870 -0.068 0.000 1.073 140 L CA 1.280 56.151 54.840 0.052 0.000 0.748 140 L CB -1.685 40.408 42.059 0.057 0.000 0.891 140 L HN 0.464 nan 8.230 nan 0.000 0.431 141 P HA -0.136 nan 4.420 nan 0.000 0.216 141 P C 1.558 178.573 177.300 -0.475 0.000 1.150 141 P CA 1.707 64.679 63.100 -0.213 0.000 0.837 141 P CB -0.192 31.444 31.700 -0.108 0.000 0.786 142 G N -0.147 108.015 108.800 -1.063 0.000 2.402 142 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 142 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 142 G C 1.469 176.161 174.900 -0.346 0.000 1.162 142 G CA 0.440 44.926 45.100 -1.023 0.000 0.777 142 G HN 0.224 nan 8.290 nan 0.000 0.539 143 L N 0.665 121.769 121.223 -0.199 0.000 2.191 143 L HA 0.045 4.386 4.340 0.001 0.000 0.212 143 L C 2.609 179.439 176.870 -0.067 0.000 1.103 143 L CA 0.826 55.628 54.840 -0.064 0.000 0.769 143 L CB -0.227 41.830 42.059 -0.004 0.000 0.908 143 L HN 0.326 nan 8.230 nan 0.000 0.438 144 G N -1.457 107.284 108.800 -0.098 0.000 3.448 144 G HA2 0.292 4.253 3.960 0.001 0.000 0.261 144 G HA3 0.292 4.253 3.960 0.001 0.000 0.261 144 G C 0.947 175.804 174.900 -0.071 0.000 1.173 144 G CA -0.350 44.710 45.100 -0.068 0.000 0.835 144 G HN 0.287 nan 8.290 nan 0.000 0.534 145 L N -1.028 120.143 121.223 -0.086 0.000 4.793 145 L HA -0.148 4.192 4.340 0.001 0.000 0.404 145 L C 0.205 177.025 176.870 -0.083 0.000 1.022 145 L CA 0.156 54.955 54.840 -0.068 0.000 1.242 145 L CB -0.954 41.082 42.059 -0.038 0.000 2.049 145 L HN 0.271 nan 8.230 nan 0.000 0.637 146 N N 0.315 118.935 118.700 -0.134 0.000 2.401 146 N HA 0.136 4.876 4.740 0.001 0.000 0.264 146 N C 0.122 175.518 175.510 -0.190 0.000 1.238 146 N CA -0.046 52.931 53.050 -0.123 0.000 0.889 146 N CB 0.223 38.656 38.487 -0.091 0.000 1.196 146 N HN 0.275 nan 8.380 nan 0.000 0.511 147 N N 1.446 120.017 118.700 -0.215 0.000 2.492 147 N HA 0.006 4.746 4.740 0.001 0.000 0.262 147 N C 1.284 176.801 175.510 0.012 0.000 1.202 147 N CA -0.032 52.914 53.050 -0.174 0.000 0.926 147 N CB 1.044 39.483 38.487 -0.078 0.000 1.078 147 N HN 0.210 nan 8.380 nan 0.000 0.454 148 I N 3.729 124.394 120.570 0.159 0.000 2.530 148 I HA -0.213 3.957 4.170 0.001 0.000 0.257 148 I C 1.389 177.486 176.117 -0.032 0.000 1.179 148 I CA 1.051 62.386 61.300 0.058 0.000 1.440 148 I CB 0.247 38.280 38.000 0.054 0.000 1.087 148 I HN 0.593 nan 8.210 nan 0.000 0.440 149 L N 0.156 121.360 121.223 -0.032 0.000 2.591 149 L HA 0.102 4.443 4.340 0.001 0.000 0.228 149 L C 0.650 177.464 176.870 -0.092 0.000 1.133 149 L CA -0.373 54.397 54.840 -0.118 0.000 0.880 149 L CB 0.068 42.037 42.059 -0.151 0.000 1.033 149 L HN -0.084 nan 8.230 nan 0.000 0.450 150 V N 1.150 121.032 119.914 -0.054 0.000 2.617 150 V HA 0.370 4.491 4.120 0.001 0.000 0.304 150 V C 0.842 176.903 176.094 -0.056 0.000 1.040 150 V CA 0.838 63.111 62.300 -0.046 0.000 1.149 150 V CB 0.010 31.811 31.823 -0.037 0.000 0.914 150 V HN 0.547 nan 8.190 nan 0.000 0.487 151 G N 5.944 114.714 108.800 -0.051 0.000 2.423 151 G HA2 0.019 3.980 3.960 0.001 0.000 0.684 151 G HA3 0.019 3.980 3.960 0.001 0.000 0.684 151 G C -3.082 171.783 174.900 -0.058 0.000 1.309 151 G CA -1.038 44.033 45.100 -0.050 0.000 0.950 151 G HN 0.658 nan 8.290 nan 0.000 0.587 152 P HA 0.194 nan 4.420 nan 0.000 0.263 152 P C 0.058 177.326 177.300 -0.053 0.000 1.175 152 P CA 0.013 63.087 63.100 -0.044 0.000 0.761 152 P CB 0.349 32.032 31.700 -0.027 0.000 0.794 153 N N 2.684 121.349 118.700 -0.060 0.000 2.497 153 N HA -0.010 4.731 4.740 0.001 0.000 0.271 153 N C -0.284 175.243 175.510 0.029 0.000 1.142 153 N CA -0.037 52.989 53.050 -0.040 0.000 0.965 153 N CB 0.230 38.684 38.487 -0.055 0.000 1.077 153 N HN 0.147 nan 8.380 nan 0.000 0.462 154 Q N 2.306 122.163 119.800 0.095 0.000 2.452 154 Q HA 0.015 4.356 4.340 0.001 0.000 0.230 154 Q C 0.268 176.397 176.000 0.214 0.000 1.180 154 Q CA -0.064 55.850 55.803 0.184 0.000 0.914 154 Q CB 1.050 29.978 28.738 0.318 0.000 1.408 154 Q HN 0.685 nan 8.270 nan 0.000 0.520 155 E N 2.556 122.808 120.200 0.086 0.000 2.160 155 E HA -0.159 4.192 4.350 0.001 0.000 0.195 155 E C 1.490 178.075 176.600 -0.025 0.000 0.991 155 E CA 1.455 57.875 56.400 0.034 0.000 0.810 155 E CB 0.114 29.812 29.700 -0.004 0.000 0.742 155 E HN 0.655 nan 8.360 nan 0.000 0.466 156 A N -0.868 121.894 122.820 -0.096 0.000 2.070 156 A HA -0.125 4.195 4.320 0.001 0.000 0.220 156 A C 1.716 179.076 177.584 -0.373 0.000 1.159 156 A CA 1.206 53.078 52.037 -0.275 0.000 0.656 156 A CB -0.571 18.177 19.000 -0.420 0.000 0.800 156 A HN 0.319 nan 8.150 nan 0.000 0.453 157 F N -1.216 118.729 119.950 -0.009 0.000 2.437 157 F HA 0.410 4.937 4.527 0.000 0.000 0.288 157 F C 1.490 177.143 175.800 -0.246 0.000 1.085 157 F CA 0.761 58.740 58.000 -0.034 0.000 1.430 157 F CB 0.004 39.061 39.000 0.095 0.000 1.120 157 F HN 0.354 nan 8.300 nan 0.000 0.556 158 G N -1.339 107.334 108.800 -0.212 0.000 2.488 158 G HA2 0.359 4.319 3.960 0.001 0.000 0.301 158 G HA3 0.359 4.319 3.960 0.001 0.000 0.301 158 G C -1.323 173.406 174.900 -0.286 0.000 1.339 158 G CA -0.589 44.101 45.100 -0.683 0.000 0.803 158 G HN -0.139 nan 8.290 nan 0.000 0.482 159 T N -1.149 113.287 114.554 -0.196 0.000 2.849 159 T HA 0.355 4.705 4.350 0.001 0.000 0.284 159 T C 1.795 176.543 174.700 0.079 0.000 1.004 159 T CA 0.048 62.143 62.100 -0.007 0.000 1.021 159 T CB 1.173 70.048 68.868 0.011 0.000 1.013 159 T HN 0.672 nan 8.240 nan 0.000 0.527 160 R N 1.366 121.815 120.500 -0.085 0.000 2.081 160 R HA 0.036 4.377 4.340 0.001 0.000 0.235 160 R C -0.073 175.931 176.300 -0.494 0.000 1.131 160 R CA 1.740 57.610 56.100 -0.384 0.000 0.960 160 R CB -0.309 29.555 30.300 -0.726 0.000 0.856 160 R HN 0.544 nan 8.270 nan 0.000 0.436 161 F N 2.053 122.058 119.950 0.093 0.000 2.453 161 F HA 0.429 4.956 4.527 0.001 0.000 0.358 161 F C -2.073 173.779 175.800 0.087 0.000 1.129 161 F CA -3.126 54.922 58.000 0.079 0.000 1.200 161 F CB 0.976 40.008 39.000 0.053 0.000 1.431 161 F HN -0.035 nan 8.300 nan 0.000 0.503 162 P HA 0.272 nan 4.420 nan 0.000 0.271 162 P C -0.189 177.203 177.300 0.155 0.000 1.216 162 P CA -0.165 63.044 63.100 0.181 0.000 0.771 162 P CB 0.968 32.794 31.700 0.209 0.000 0.864 163 A N 3.100 125.985 122.820 0.107 0.000 2.351 163 A HA 0.365 4.685 4.320 0.001 0.000 0.257 163 A C 0.409 178.028 177.584 0.058 0.000 1.087 163 A CA -0.444 51.641 52.037 0.078 0.000 0.798 163 A CB -0.093 18.939 19.000 0.053 0.000 1.033 163 A HN 0.620 nan 8.150 nan 0.000 0.488 164 L N 1.788 123.036 121.223 0.042 0.000 3.141 164 L HA 0.188 4.528 4.340 0.001 0.000 0.263 164 L C 0.786 177.643 176.870 -0.021 0.000 1.312 164 L CA -0.038 54.804 54.840 0.002 0.000 1.012 164 L CB 0.355 42.416 42.059 0.004 0.000 1.408 164 L HN 0.652 nan 8.230 nan 0.000 0.559 165 S N 0.775 116.473 115.700 -0.002 0.000 2.528 165 S HA 0.106 4.577 4.470 0.001 0.000 0.277 165 S C 1.054 175.650 174.600 -0.008 0.000 1.297 165 S CA -0.051 58.149 58.200 0.001 0.000 1.052 165 S CB 0.191 63.398 63.200 0.010 0.000 0.917 165 S HN 0.638 nan 8.310 nan 0.000 0.492 166 N N 2.659 121.363 118.700 0.007 0.000 2.721 166 N HA -0.233 4.507 4.740 0.001 0.000 0.249 166 N C 0.807 176.299 175.510 -0.028 0.000 1.072 166 N CA 1.007 54.066 53.050 0.014 0.000 0.710 166 N CB -1.300 37.195 38.487 0.013 0.000 0.993 166 N HN 0.705 nan 8.380 nan 0.000 0.547 167 A N -0.872 121.898 122.820 -0.084 0.000 1.908 167 A HA -0.099 4.221 4.320 0.001 0.000 0.218 167 A C 0.608 177.932 177.584 -0.435 0.000 1.181 167 A CA 1.372 53.246 52.037 -0.271 0.000 0.627 167 A CB -0.352 18.421 19.000 -0.379 0.000 0.818 167 A HN 0.452 nan 8.150 nan 0.000 0.445 168 Y N 0.798 121.091 120.300 -0.012 0.000 2.751 168 Y HA 0.346 4.896 4.550 0.000 0.000 0.333 168 Y C 0.035 175.955 175.900 0.034 0.000 1.122 168 Y CA -1.391 56.712 58.100 0.005 0.000 1.367 168 Y CB -0.273 38.184 38.460 -0.007 0.000 1.242 168 Y HN 0.311 nan 8.280 nan 0.000 0.505 169 D N 2.649 123.105 120.400 0.094 0.000 2.662 169 D HA -0.120 4.521 4.640 0.001 0.000 0.233 169 D C 1.475 177.836 176.300 0.102 0.000 1.129 169 D CA 0.380 54.422 54.000 0.070 0.000 0.851 169 D CB 0.892 41.716 40.800 0.040 0.000 1.152 169 D HN 0.666 nan 8.370 nan 0.000 0.507 170 R N 2.708 123.255 120.500 0.078 0.000 2.120 170 R HA -0.147 4.193 4.340 0.001 0.000 0.234 170 R C 0.847 177.183 176.300 0.061 0.000 1.123 170 R CA 1.072 57.220 56.100 0.079 0.000 0.975 170 R CB -0.181 30.155 30.300 0.060 0.000 0.866 170 R HN 0.398 nan 8.270 nan 0.000 0.446 171 D N 1.345 121.766 120.400 0.036 0.000 2.144 171 D HA -0.064 4.576 4.640 0.001 0.000 0.200 171 D C 2.142 178.437 176.300 -0.008 0.000 0.978 171 D CA 1.025 55.032 54.000 0.011 0.000 0.833 171 D CB -0.081 40.717 40.800 -0.003 0.000 0.961 171 D HN 0.246 nan 8.370 nan 0.000 0.470 172 L N 0.321 121.541 121.223 -0.004 0.000 2.093 172 L HA -0.092 4.248 4.340 0.001 0.000 0.208 172 L C 2.579 179.420 176.870 -0.047 0.000 1.085 172 L CA 0.923 55.720 54.840 -0.073 0.000 0.755 172 L CB -0.206 41.837 42.059 -0.026 0.000 0.904 172 L HN -0.066 nan 8.230 nan 0.000 0.435 173 R N 0.261 120.840 120.500 0.131 0.000 2.073 173 R HA -0.187 4.154 4.340 0.001 0.000 0.234 173 R C 2.348 178.727 176.300 0.132 0.000 1.134 173 R CA 1.445 57.677 56.100 0.221 0.000 0.952 173 R CB -0.288 30.144 30.300 0.220 0.000 0.850 173 R HN 0.244 nan 8.270 nan 0.000 0.433 174 K N 0.993 121.439 120.400 0.077 0.000 2.044 174 K HA -0.217 4.103 4.320 0.001 0.000 0.210 174 K C 2.075 178.690 176.600 0.026 0.000 1.049 174 K CA 1.613 57.931 56.287 0.051 0.000 0.927 174 K CB -0.220 32.298 32.500 0.029 0.000 0.713 174 K HN 0.073 nan 8.250 nan 0.000 0.443 175 L N 1.111 122.319 121.223 -0.024 0.000 2.017 175 L HA -0.099 4.242 4.340 0.001 0.000 0.208 175 L C 2.338 179.180 176.870 -0.048 0.000 1.073 175 L CA 2.200 57.003 54.840 -0.061 0.000 0.745 175 L CB -0.812 41.171 42.059 -0.126 0.000 0.894 175 L HN 0.280 nan 8.230 nan 0.000 0.432 176 A N -0.999 121.753 122.820 -0.114 0.000 1.908 176 A HA -0.175 4.145 4.320 0.001 0.000 0.218 176 A C 2.275 180.113 177.584 0.423 0.000 1.181 176 A CA 2.175 54.218 52.037 0.009 0.000 0.627 176 A CB -1.208 17.640 19.000 -0.253 0.000 0.818 176 A HN 0.343 nan 8.150 nan 0.000 0.445 177 V N -0.133 119.945 119.914 0.274 0.000 2.343 177 V HA -0.322 3.798 4.120 0.001 0.000 0.247 177 V C 2.650 178.773 176.094 0.049 0.000 1.051 177 V CA 2.266 64.677 62.300 0.185 0.000 1.036 177 V CB -0.922 30.978 31.823 0.129 0.000 0.654 177 V HN 0.651 nan 8.190 nan 0.000 0.451 178 Q N -0.548 119.273 119.800 0.036 0.000 2.096 178 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 178 Q C 2.351 178.328 176.000 -0.038 0.000 0.982 178 Q CA 1.911 57.706 55.803 -0.013 0.000 0.850 178 Q CB -0.363 28.370 28.738 -0.008 0.000 0.901 178 Q HN 0.545 nan 8.270 nan 0.000 0.422 179 V N 0.940 120.871 119.914 0.027 0.000 2.343 179 V HA -0.290 3.830 4.120 0.001 0.000 0.247 179 V C 2.263 178.246 176.094 -0.186 0.000 1.051 179 V CA 1.834 64.158 62.300 0.041 0.000 1.036 179 V CB -0.989 30.965 31.823 0.219 0.000 0.654 179 V HN 0.410 nan 8.190 nan 0.000 0.451 180 A N -0.419 122.181 122.820 -0.366 0.000 1.902 180 A HA -0.247 4.073 4.320 0.001 0.000 0.217 180 A C 2.162 179.190 177.584 -0.926 0.000 1.181 180 A CA 2.035 53.281 52.037 -1.317 0.000 0.623 180 A CB -0.493 17.866 19.000 -1.069 0.000 0.818 180 A HN 0.535 nan 8.150 nan 0.000 0.443 181 E N 0.145 120.086 120.200 -0.432 0.000 2.017 181 E HA -0.183 4.168 4.350 0.001 0.000 0.193 181 E C 1.921 178.385 176.600 -0.228 0.000 0.997 181 E CA 1.792 58.030 56.400 -0.271 0.000 0.804 181 E CB -0.241 29.371 29.700 -0.147 0.000 0.757 181 E HN 0.729 nan 8.360 nan 0.000 0.448 182 E N -0.421 119.672 120.200 -0.177 0.000 2.265 182 E HA -0.128 4.222 4.350 0.001 0.000 0.196 182 E C 0.905 177.444 176.600 -0.103 0.000 0.996 182 E CA 0.985 57.321 56.400 -0.107 0.000 0.832 182 E CB -0.101 29.562 29.700 -0.062 0.000 0.756 182 E HN 0.239 nan 8.360 nan 0.000 0.491 183 N N -0.828 117.760 118.700 -0.188 0.000 2.235 183 N HA 0.121 4.862 4.740 0.001 0.000 0.209 183 N C 0.364 175.845 175.510 -0.048 0.000 1.122 183 N CA 0.437 53.438 53.050 -0.081 0.000 0.845 183 N CB 1.457 39.965 38.487 0.035 0.000 1.004 183 N HN 0.174 nan 8.380 nan 0.000 0.499 184 G N 1.004 109.715 108.800 -0.148 0.000 2.143 184 G HA2 -0.284 3.676 3.960 0.001 0.000 0.248 184 G HA3 -0.284 3.676 3.960 0.001 0.000 0.248 184 G C 0.215 175.129 174.900 0.023 0.000 0.991 184 G CA 0.569 45.639 45.100 -0.049 0.000 0.689 184 G HN 0.503 nan 8.290 nan 0.000 0.522 185 F N -1.522 118.379 119.950 -0.081 0.000 2.814 185 F HA 0.592 5.120 4.527 0.000 0.000 0.326 185 F C 1.350 177.062 175.800 -0.146 0.000 1.159 185 F CA -0.290 57.649 58.000 -0.101 0.000 1.234 185 F CB -0.112 38.840 39.000 -0.079 0.000 1.016 185 F HN 0.068 nan 8.300 nan 0.000 0.510 186 G N 1.842 110.462 108.800 -0.300 0.000 2.470 186 G HA2 -0.315 3.646 3.960 0.001 0.000 0.220 186 G HA3 -0.315 3.646 3.960 0.001 0.000 0.220 186 G C 1.523 176.336 174.900 -0.145 0.000 1.121 186 G CA 1.024 45.972 45.100 -0.252 0.000 0.766 186 G HN 0.539 nan 8.290 nan 0.000 0.553 187 N N 0.997 119.643 118.700 -0.091 0.000 2.364 187 N HA -0.068 4.673 4.740 0.001 0.000 0.183 187 N C 1.927 177.374 175.510 -0.105 0.000 1.022 187 N CA 0.776 53.775 53.050 -0.085 0.000 0.883 187 N CB -0.440 38.023 38.487 -0.039 0.000 0.965 187 N HN 0.391 nan 8.380 nan 0.000 0.438 188 L N 0.450 121.643 121.223 -0.051 0.000 2.446 188 L HA 0.190 4.530 4.340 0.001 0.000 0.219 188 L C 0.291 177.148 176.870 -0.021 0.000 1.116 188 L CA 0.038 54.840 54.840 -0.063 0.000 0.844 188 L CB 0.193 42.175 42.059 -0.129 0.000 0.970 188 L HN -0.079 nan 8.230 nan 0.000 0.457 189 V N 0.636 120.516 119.914 -0.056 0.000 2.432 189 V HA 0.242 4.363 4.120 0.001 0.000 0.275 189 V C -0.051 175.952 176.094 -0.152 0.000 1.043 189 V CA -0.467 61.869 62.300 0.059 0.000 0.925 189 V CB 0.883 32.739 31.823 0.055 0.000 0.985 189 V HN 0.166 nan 8.190 nan 0.000 0.466 190 H N 3.391 122.580 119.070 0.198 0.000 2.812 190 H HA 0.619 5.176 4.556 0.001 0.000 0.355 190 H C -1.009 174.425 175.328 0.177 0.000 1.207 190 H CA -0.855 55.282 56.048 0.149 0.000 1.217 190 H CB 2.410 32.238 29.762 0.109 0.000 1.874 190 H HN 0.572 nan 8.280 nan 0.000 0.581 191 Q N 0.057 120.014 119.800 0.262 0.000 2.394 191 Q HA 0.615 4.955 4.340 0.001 0.000 0.273 191 Q C -0.492 175.589 176.000 0.135 0.000 1.089 191 Q CA -1.060 54.852 55.803 0.181 0.000 0.812 191 Q CB 3.448 32.273 28.738 0.145 0.000 1.353 191 Q HN 0.901 nan 8.270 nan 0.000 0.438 192 G N -0.109 108.741 108.800 0.083 0.000 2.489 192 G HA2 0.418 4.379 3.960 0.001 0.000 0.305 192 G HA3 0.418 4.379 3.960 0.001 0.000 0.305 192 G C -1.685 173.230 174.900 0.025 0.000 1.311 192 G CA -0.541 44.594 45.100 0.058 0.000 0.813 192 G HN 0.331 nan 8.290 nan 0.000 0.480 193 V N 0.732 120.669 119.914 0.039 0.000 2.394 193 V HA 0.452 4.573 4.120 0.001 0.000 0.282 193 V C -0.795 175.358 176.094 0.099 0.000 1.031 193 V CA -0.570 61.762 62.300 0.053 0.000 0.881 193 V CB 1.095 32.953 31.823 0.058 0.000 0.982 193 V HN 0.660 nan 8.190 nan 0.000 0.451 194 Y N 5.086 125.376 120.300 -0.017 0.000 2.326 194 Y HA 0.617 5.168 4.550 0.000 0.000 0.337 194 Y C -0.204 175.743 175.900 0.078 0.000 1.023 194 Y CA -0.427 57.682 58.100 0.015 0.000 1.143 194 Y CB 1.657 40.102 38.460 -0.025 0.000 1.183 194 Y HN 0.462 nan 8.280 nan 0.000 0.485 195 V N 8.826 128.620 119.914 -0.200 0.000 2.483 195 V HA 0.408 4.528 4.120 0.001 0.000 0.295 195 V C -0.565 175.376 176.094 -0.255 0.000 1.035 195 V CA -0.917 61.335 62.300 -0.079 0.000 0.896 195 V CB 1.412 33.211 31.823 -0.039 0.000 0.986 195 V HN 0.952 nan 8.190 nan 0.000 0.447 196 M N 6.362 125.998 119.600 0.060 0.000 2.108 196 M HA 0.431 4.911 4.480 0.001 0.000 0.354 196 M C -0.452 175.903 176.300 0.091 0.000 1.229 196 M CA -0.295 55.084 55.300 0.130 0.000 1.081 196 M CB 0.584 33.374 32.600 0.317 0.000 1.606 196 M HN 0.846 nan 8.290 nan 0.000 0.467 197 N N 3.676 122.403 118.700 0.045 0.000 2.422 197 N HA 0.343 5.083 4.740 0.001 0.000 0.266 197 N C 0.929 176.495 175.510 0.093 0.000 1.007 197 N CA 0.052 53.130 53.050 0.047 0.000 0.941 197 N CB 1.558 40.048 38.487 0.005 0.000 1.115 197 N HN 0.784 nan 8.380 nan 0.000 0.492 198 G N 2.456 111.316 108.800 0.100 0.000 2.475 198 G HA2 0.104 4.065 3.960 0.001 0.000 0.220 198 G HA3 0.104 4.065 3.960 0.001 0.000 0.220 198 G C 0.846 175.841 174.900 0.159 0.000 1.125 198 G CA 0.696 45.878 45.100 0.137 0.000 0.755 198 G HN 1.189 nan 8.290 nan 0.000 0.565 199 G N -0.277 108.559 108.800 0.060 0.000 2.693 199 G HA2 -0.076 3.885 3.960 0.001 0.000 0.226 199 G HA3 -0.076 3.885 3.960 0.001 0.000 0.226 199 G C -1.271 173.615 174.900 -0.023 0.000 1.354 199 G CA 0.125 45.202 45.100 -0.039 0.000 0.873 199 G HN 0.405 nan 8.290 nan 0.000 0.562 200 P HA 0.307 nan 4.420 nan 0.000 0.262 200 P C 0.591 177.643 177.300 -0.412 0.000 1.304 200 P CA 0.005 62.855 63.100 -0.417 0.000 0.859 200 P CB -0.005 31.410 31.700 -0.475 0.000 1.310 201 C N 0.650 119.805 119.300 -0.242 0.000 2.662 201 C HA 0.144 4.605 4.460 0.001 0.000 0.420 201 C C 1.082 175.930 174.990 -0.237 0.000 1.314 201 C CA -0.289 58.608 59.018 -0.203 0.000 1.963 201 C CB -1.274 26.418 27.740 -0.079 0.000 2.686 201 C HN 0.240 nan 8.230 nan 0.000 0.609 202 Y N 0.869 121.121 120.300 -0.081 0.000 2.459 202 Y HA 0.165 4.715 4.550 0.001 0.000 0.349 202 Y C 0.999 176.868 175.900 -0.051 0.000 1.266 202 Y CA 0.104 58.164 58.100 -0.067 0.000 1.483 202 Y CB 0.469 38.892 38.460 -0.061 0.000 1.362 202 Y HN 0.597 nan 8.280 nan 0.000 0.628 203 E N 0.316 120.601 120.200 0.142 0.000 2.354 203 E HA 0.158 4.508 4.350 0.001 0.000 0.269 203 E C -0.059 176.569 176.600 0.047 0.000 1.036 203 E CA -0.471 55.964 56.400 0.058 0.000 0.876 203 E CB 0.425 30.144 29.700 0.032 0.000 1.009 203 E HN 0.517 nan 8.360 nan 0.000 0.416 204 T N -0.149 114.420 114.554 0.025 0.000 2.813 204 T HA 0.125 4.475 4.350 0.001 0.000 0.297 204 T C -1.751 172.952 174.700 0.004 0.000 1.036 204 T CA -1.476 60.632 62.100 0.014 0.000 1.044 204 T CB 0.671 69.544 68.868 0.008 0.000 0.993 204 T HN 0.136 nan 8.240 nan 0.000 0.535 205 P HA -0.043 nan 4.420 nan 0.000 0.216 205 P C 1.678 178.974 177.300 -0.006 0.000 1.150 205 P CA 1.546 64.641 63.100 -0.009 0.000 0.837 205 P CB -0.340 31.353 31.700 -0.011 0.000 0.786 206 A N -0.095 122.723 122.820 -0.004 0.000 1.902 206 A HA -0.240 4.080 4.320 0.001 0.000 0.217 206 A C 2.153 179.736 177.584 -0.002 0.000 1.181 206 A CA 1.743 53.778 52.037 -0.003 0.000 0.623 206 A CB -1.230 17.769 19.000 -0.002 0.000 0.818 206 A HN 0.175 nan 8.150 nan 0.000 0.443 207 E N -0.839 119.361 120.200 -0.000 0.000 2.051 207 E HA -0.182 4.168 4.350 0.001 0.000 0.192 207 E C 2.094 178.692 176.600 -0.003 0.000 0.991 207 E CA 1.353 57.754 56.400 0.001 0.000 0.799 207 E CB -0.373 29.330 29.700 0.004 0.000 0.748 207 E HN 0.682 nan 8.360 nan 0.000 0.449 208 C N 0.436 119.734 119.300 -0.005 0.000 2.429 208 C HA -0.124 4.337 4.460 0.001 0.000 0.277 208 C C 2.859 177.842 174.990 -0.011 0.000 1.262 208 C CA 1.152 60.164 59.018 -0.011 0.000 1.733 208 C CB -0.979 26.753 27.740 -0.014 0.000 2.010 208 C HN 0.518 nan 8.230 nan 0.000 0.483 209 T N 0.934 115.483 114.554 -0.009 0.000 2.684 209 T HA -0.265 4.085 4.350 0.001 0.000 0.267 209 T C 1.821 176.518 174.700 -0.004 0.000 1.036 209 T CA 1.896 63.992 62.100 -0.007 0.000 1.148 209 T CB -0.390 68.474 68.868 -0.006 0.000 0.863 209 T HN 0.624 nan 8.240 nan 0.000 0.436 210 M N 0.611 120.210 119.600 -0.002 0.000 2.080 210 M HA -0.083 4.398 4.480 0.001 0.000 0.260 210 M C 2.015 178.316 176.300 0.002 0.000 1.068 210 M CA 1.730 57.030 55.300 0.001 0.000 1.109 210 M CB -0.338 32.263 32.600 0.003 0.000 1.342 210 M HN 0.219 nan 8.290 nan 0.000 0.405 211 L N 0.157 121.379 121.223 -0.001 0.000 2.046 211 L HA -0.221 4.119 4.340 0.001 0.000 0.208 211 L C 2.550 179.418 176.870 -0.003 0.000 1.077 211 L CA 0.729 55.568 54.840 -0.003 0.000 0.747 211 L CB -0.987 41.063 42.059 -0.014 0.000 0.896 211 L HN 0.403 nan 8.230 nan 0.000 0.432 212 L N 0.482 121.700 121.223 -0.008 0.000 2.012 212 L HA -0.222 4.118 4.340 0.001 0.000 0.210 212 L C 2.158 179.028 176.870 0.000 0.000 1.073 212 L CA 1.896 56.732 54.840 -0.007 0.000 0.748 212 L CB -0.834 41.218 42.059 -0.011 0.000 0.891 212 L HN 0.272 nan 8.230 nan 0.000 0.431 213 N N -0.781 117.920 118.700 0.002 0.000 2.512 213 N HA -0.098 4.642 4.740 0.001 0.000 0.183 213 N C 1.639 177.155 175.510 0.011 0.000 1.073 213 N CA 1.109 54.163 53.050 0.006 0.000 0.911 213 N CB -0.270 38.219 38.487 0.004 0.000 0.964 213 N HN 0.484 nan 8.380 nan 0.000 0.447 214 M N -0.644 118.964 119.600 0.013 0.000 2.659 214 M HA 0.080 4.560 4.480 0.001 0.000 0.243 214 M C 0.744 177.059 176.300 0.026 0.000 1.111 214 M CA 0.362 55.675 55.300 0.021 0.000 1.070 214 M CB 0.208 32.823 32.600 0.025 0.000 1.525 214 M HN 0.217 nan 8.290 nan 0.000 0.517 215 G N 0.316 109.128 108.800 0.020 0.000 2.132 215 G HA2 -0.201 3.759 3.960 0.001 0.000 0.228 215 G HA3 -0.201 3.759 3.960 0.001 0.000 0.228 215 G C -0.218 174.697 174.900 0.025 0.000 1.000 215 G CA -0.471 44.643 45.100 0.023 0.000 0.693 215 G HN 0.469 nan 8.290 nan 0.000 0.515 216 C N 0.701 120.011 119.300 0.016 0.000 2.388 216 C HA 0.582 5.042 4.460 0.001 0.000 0.362 216 C C 1.313 176.301 174.990 -0.004 0.000 1.266 216 C CA -0.392 58.631 59.018 0.009 0.000 2.028 216 C CB 1.173 28.909 27.740 -0.006 0.000 2.440 216 C HN 0.483 nan 8.230 nan 0.000 0.547 217 D N 0.514 120.914 120.400 0.000 0.000 2.323 217 D HA 0.077 4.718 4.640 0.001 0.000 0.218 217 D C 0.514 176.801 176.300 -0.022 0.000 0.973 217 D CA 1.132 55.128 54.000 -0.007 0.000 0.890 217 D CB 0.561 41.368 40.800 0.012 0.000 1.011 217 D HN 0.546 nan 8.370 nan 0.000 0.499 218 V N -1.628 118.268 119.914 -0.030 0.000 3.078 218 V HA 0.719 4.840 4.120 0.001 0.000 0.311 218 V C -0.733 175.234 176.094 -0.211 0.000 1.138 218 V CA -1.023 61.240 62.300 -0.060 0.000 1.007 218 V CB 2.676 34.517 31.823 0.030 0.000 1.045 218 V HN -0.182 nan 8.190 nan 0.000 0.432 219 V N 1.625 121.395 119.914 -0.238 0.000 2.638 219 V HA 1.018 5.138 4.120 0.001 0.000 0.306 219 V C 0.162 176.055 176.094 -0.335 0.000 1.052 219 V CA 0.831 62.913 62.300 -0.363 0.000 0.885 219 V CB 1.386 33.111 31.823 -0.164 0.000 0.999 219 V HN 1.706 nan 8.190 nan 0.000 0.424 220 G N 4.482 112.965 108.800 -0.528 0.000 2.921 220 G HA2 0.560 4.520 3.960 0.001 0.000 0.291 220 G HA3 0.560 4.520 3.960 0.001 0.000 0.291 220 G C -0.541 174.414 174.900 0.093 0.000 1.370 220 G CA -0.624 44.443 45.100 -0.055 0.000 0.847 220 G HN 0.686 nan 8.290 nan 0.000 0.532 221 M N 0.864 120.609 119.600 0.242 0.000 2.502 221 M HA 0.289 4.769 4.480 0.001 0.000 0.351 221 M C 0.510 177.044 176.300 0.390 0.000 1.118 221 M CA -0.237 55.230 55.300 0.277 0.000 0.952 221 M CB 0.839 33.575 32.600 0.226 0.000 1.424 221 M HN 0.539 nan 8.290 nan 0.000 0.529 222 S N -2.289 113.657 115.700 0.411 0.000 2.903 222 S HA 0.718 5.188 4.470 0.001 0.000 0.314 222 S C 0.532 175.212 174.600 0.132 0.000 1.177 222 S CA 0.246 58.638 58.200 0.319 0.000 0.859 222 S CB 2.075 65.517 63.200 0.405 0.000 1.265 222 S HN 0.223 nan 8.310 nan 0.000 0.584 223 T N 0.843 115.395 114.554 -0.003 0.000 13.029 223 T HA -0.232 4.118 4.350 0.001 0.000 0.417 223 T C 1.283 175.859 174.700 -0.207 0.000 1.457 223 T CA 1.462 63.475 62.100 -0.145 0.000 2.388 223 T CB -2.207 66.467 68.868 -0.324 0.000 2.799 223 T HN 0.704 nan 8.240 nan 0.000 0.661 224 I N 2.404 122.809 120.570 -0.275 0.000 2.194 224 I HA -0.147 4.023 4.170 0.001 0.000 0.246 224 I C -0.706 175.070 176.117 -0.568 0.000 1.093 224 I CA 2.142 63.126 61.300 -0.527 0.000 1.355 224 I CB -1.310 36.184 38.000 -0.843 0.000 1.046 224 I HN 0.365 nan 8.210 nan 0.000 0.413 225 P HA -0.151 nan 4.420 nan 0.000 0.215 225 P C 1.323 178.515 177.300 -0.181 0.000 1.153 225 P CA 1.402 64.361 63.100 -0.235 0.000 0.853 225 P CB 0.042 31.711 31.700 -0.050 0.000 0.788 226 E N -0.662 119.444 120.200 -0.157 0.000 2.058 226 E HA -0.130 4.220 4.350 0.001 0.000 0.194 226 E C 2.030 178.552 176.600 -0.131 0.000 0.997 226 E CA 1.057 57.378 56.400 -0.131 0.000 0.801 226 E CB -1.260 28.375 29.700 -0.107 0.000 0.746 226 E HN -0.022 nan 8.360 nan 0.000 0.450 227 V N 0.278 120.100 119.914 -0.154 0.000 2.332 227 V HA -0.251 3.869 4.120 0.001 0.000 0.248 227 V C 2.215 178.230 176.094 -0.133 0.000 1.055 227 V CA 1.424 63.631 62.300 -0.154 0.000 1.038 227 V CB -0.444 31.286 31.823 -0.155 0.000 0.651 227 V HN 0.149 nan 8.190 nan 0.000 0.450 228 V N -0.177 119.651 119.914 -0.144 0.000 2.295 228 V HA -0.235 3.885 4.120 0.001 0.000 0.246 228 V C 2.316 178.395 176.094 -0.024 0.000 1.049 228 V CA 1.810 64.070 62.300 -0.066 0.000 1.024 228 V CB -0.487 31.285 31.823 -0.084 0.000 0.648 228 V HN 0.383 nan 8.190 nan 0.000 0.447 229 I N 0.561 121.090 120.570 -0.069 0.000 2.226 229 I HA -0.223 3.947 4.170 0.001 0.000 0.245 229 I C 2.720 178.832 176.117 -0.009 0.000 1.100 229 I CA 1.966 63.232 61.300 -0.058 0.000 1.374 229 I CB -1.742 36.178 38.000 -0.134 0.000 1.057 229 I HN 0.311 nan 8.210 nan 0.000 0.413 230 A N 0.951 123.743 122.820 -0.047 0.000 1.865 230 A HA -0.209 4.111 4.320 0.001 0.000 0.217 230 A C 2.382 179.955 177.584 -0.019 0.000 1.191 230 A CA 1.440 53.454 52.037 -0.040 0.000 0.623 230 A CB -0.453 18.507 19.000 -0.066 0.000 0.826 230 A HN 0.233 nan 8.150 nan 0.000 0.444 231 R N -0.779 119.703 120.500 -0.030 0.000 2.096 231 R HA -0.119 4.221 4.340 0.001 0.000 0.235 231 R C 2.129 178.447 176.300 0.030 0.000 1.127 231 R CA 1.476 57.562 56.100 -0.023 0.000 0.968 231 R CB -1.311 28.961 30.300 -0.047 0.000 0.861 231 R HN 0.863 nan 8.270 nan 0.000 0.440 232 H N 0.511 119.567 119.070 -0.024 0.000 2.387 232 H HA -0.128 4.428 4.556 0.000 0.000 0.299 232 H C 1.198 176.543 175.328 0.028 0.000 1.099 232 H CA 1.953 58.002 56.048 0.002 0.000 1.315 232 H CB 0.226 29.984 29.762 -0.008 0.000 1.380 232 H HN 0.335 nan 8.280 nan 0.000 0.513 233 C N -0.676 118.634 119.300 0.017 0.000 2.688 233 C HA 0.591 5.051 4.460 0.001 0.000 0.297 233 C C 1.576 176.570 174.990 0.006 0.000 1.308 233 C CA 0.215 59.246 59.018 0.021 0.000 1.726 233 C CB -0.607 27.238 27.740 0.175 0.000 1.982 233 C HN 0.739 nan 8.230 nan 0.000 0.604 234 G N 1.385 110.172 108.800 -0.021 0.000 2.136 234 G HA2 -0.214 3.746 3.960 0.001 0.000 0.242 234 G HA3 -0.214 3.746 3.960 0.001 0.000 0.242 234 G C -0.220 174.672 174.900 -0.013 0.000 0.989 234 G CA 0.231 45.318 45.100 -0.022 0.000 0.682 234 G HN 0.716 nan 8.290 nan 0.000 0.522 235 I N 1.014 121.577 120.570 -0.012 0.000 2.371 235 I HA 0.205 4.375 4.170 0.001 0.000 0.290 235 I C 1.029 177.126 176.117 -0.033 0.000 1.028 235 I CA -0.468 60.823 61.300 -0.016 0.000 1.345 235 I CB 1.001 38.994 38.000 -0.013 0.000 1.407 235 I HN 0.172 nan 8.210 nan 0.000 0.501 236 Q N 4.315 124.098 119.800 -0.029 0.000 2.352 236 Q HA 0.309 4.649 4.340 0.001 0.000 0.260 236 Q C -0.896 175.084 176.000 -0.033 0.000 0.976 236 Q CA -0.158 55.625 55.803 -0.033 0.000 0.881 236 Q CB 1.583 30.308 28.738 -0.022 0.000 1.235 236 Q HN 0.418 nan 8.270 nan 0.000 0.419 237 V N 3.588 123.473 119.914 -0.048 0.000 2.495 237 V HA 0.432 4.552 4.120 0.001 0.000 0.298 237 V C -1.003 175.141 176.094 0.083 0.000 1.031 237 V CA -0.669 61.608 62.300 -0.039 0.000 0.871 237 V CB 1.147 32.861 31.823 -0.182 0.000 0.988 237 V HN 0.627 nan 8.190 nan 0.000 0.432 238 F N 4.375 124.286 119.950 -0.064 0.000 2.493 238 F HA 0.833 5.361 4.527 0.001 0.000 0.329 238 F C -0.022 175.758 175.800 -0.033 0.000 1.126 238 F CA -0.370 57.590 58.000 -0.067 0.000 0.937 238 F CB 1.299 40.162 39.000 -0.227 0.000 1.146 238 F HN 0.581 nan 8.300 nan 0.000 0.442 239 A N 5.544 127.955 122.820 -0.681 0.000 2.393 239 A HA 0.816 5.136 4.320 0.001 0.000 0.306 239 A C -1.962 175.208 177.584 -0.691 0.000 1.050 239 A CA -0.665 51.063 52.037 -0.515 0.000 0.724 239 A CB 1.669 20.609 19.000 -0.101 0.000 1.248 239 A HN 0.617 nan 8.150 nan 0.000 0.424 240 V N 1.361 121.019 119.914 -0.427 0.000 2.709 240 V HA 0.525 4.645 4.120 0.001 0.000 0.308 240 V C 0.090 176.210 176.094 0.042 0.000 1.062 240 V CA -0.586 61.617 62.300 -0.162 0.000 0.901 240 V CB 2.170 33.965 31.823 -0.047 0.000 1.003 240 V HN 0.881 nan 8.190 nan 0.000 0.425 241 S N 4.488 120.275 115.700 0.145 0.000 2.480 241 S HA 0.530 5.000 4.470 0.001 0.000 0.286 241 S C -0.371 174.420 174.600 0.318 0.000 1.180 241 S CA -0.405 57.929 58.200 0.224 0.000 1.075 241 S CB 1.065 64.428 63.200 0.272 0.000 0.996 241 S HN 0.629 nan 8.310 nan 0.000 0.487 242 L N 4.898 126.302 121.223 0.303 0.000 2.281 242 L HA 0.355 4.696 4.340 0.001 0.000 0.285 242 L C -0.676 176.311 176.870 0.195 0.000 1.074 242 L CA -0.517 54.527 54.840 0.340 0.000 0.817 242 L CB 0.750 42.987 42.059 0.297 0.000 1.168 242 L HN 0.378 nan 8.230 nan 0.000 0.434 243 V N 5.196 125.193 119.914 0.138 0.000 2.377 243 V HA -0.021 4.099 4.120 0.001 0.000 0.254 243 V C 1.533 177.646 176.094 0.032 0.000 1.060 243 V CA 0.550 62.888 62.300 0.063 0.000 1.068 243 V CB 0.421 32.253 31.823 0.015 0.000 1.113 243 V HN 0.963 nan 8.190 nan 0.000 0.484 244 T N 0.525 115.104 114.554 0.041 0.000 3.065 244 T HA 0.103 4.453 4.350 0.001 0.000 0.252 244 T C 0.566 175.256 174.700 -0.017 0.000 1.099 244 T CA 0.090 62.202 62.100 0.021 0.000 1.063 244 T CB -0.085 68.809 68.868 0.044 0.000 0.948 244 T HN 0.698 nan 8.240 nan 0.000 0.506 245 N N 0.395 119.078 118.700 -0.029 0.000 2.636 245 N HA 0.246 4.987 4.740 0.001 0.000 0.261 245 N C -1.794 173.682 175.510 -0.057 0.000 1.195 245 N CA -0.864 52.148 53.050 -0.062 0.000 0.902 245 N CB 1.022 39.443 38.487 -0.111 0.000 1.627 245 N HN -0.089 nan 8.380 nan 0.000 0.491 246 I N 1.369 121.902 120.570 -0.063 0.000 2.352 246 I HA 0.161 4.332 4.170 0.001 0.000 0.290 246 I C 0.769 176.848 176.117 -0.064 0.000 1.036 246 I CA -0.320 60.945 61.300 -0.058 0.000 1.336 246 I CB 0.408 38.376 38.000 -0.054 0.000 1.407 246 I HN 0.448 nan 8.210 nan 0.000 0.497 247 S N 5.299 120.966 115.700 -0.055 0.000 2.549 247 S HA 0.168 4.638 4.470 0.001 0.000 0.286 247 S C 0.271 174.842 174.600 -0.050 0.000 1.314 247 S CA -0.509 57.659 58.200 -0.053 0.000 1.062 247 S CB 0.699 63.875 63.200 -0.039 0.000 0.865 247 S HN 0.346 nan 8.310 nan 0.000 0.498 248 V N 5.164 125.047 119.914 -0.053 0.000 2.432 248 V HA 0.122 4.242 4.120 0.001 0.000 0.271 248 V C 0.521 176.597 176.094 -0.031 0.000 1.046 248 V CA -0.174 62.099 62.300 -0.044 0.000 0.945 248 V CB 1.002 32.796 31.823 -0.049 0.000 0.992 248 V HN 0.720 nan 8.190 nan 0.000 0.471 249 L N 3.099 124.306 121.223 -0.026 0.000 2.556 249 L HA 0.332 4.672 4.340 0.001 0.000 0.226 249 L C 0.659 177.519 176.870 -0.017 0.000 1.089 249 L CA 0.717 55.545 54.840 -0.020 0.000 0.864 249 L CB -0.228 41.820 42.059 -0.019 0.000 1.067 249 L HN 0.652 nan 8.230 nan 0.000 0.477 250 D N -1.241 119.148 120.400 -0.018 0.000 2.349 250 D HA 0.124 4.764 4.640 0.001 0.000 0.232 250 D C 0.889 177.179 176.300 -0.016 0.000 1.071 250 D CA -0.075 53.916 54.000 -0.016 0.000 0.832 250 D CB 1.811 42.602 40.800 -0.016 0.000 1.086 250 D HN -0.197 nan 8.370 nan 0.000 0.504 251 V N 4.066 123.973 119.914 -0.013 0.000 3.383 251 V HA -0.065 4.056 4.120 0.001 0.000 0.272 251 V C 0.964 177.051 176.094 -0.013 0.000 1.181 251 V CA 1.345 63.638 62.300 -0.012 0.000 1.171 251 V CB -0.280 31.538 31.823 -0.009 0.000 0.800 251 V HN 0.506 nan 8.190 nan 0.000 0.515 252 E N 0.058 120.250 120.200 -0.013 0.000 2.463 252 E HA 0.173 4.523 4.350 0.001 0.000 0.193 252 E C 0.866 177.456 176.600 -0.016 0.000 1.041 252 E CA 0.154 56.547 56.400 -0.013 0.000 0.879 252 E CB 0.509 30.202 29.700 -0.011 0.000 0.997 252 E HN 0.572 nan 8.360 nan 0.000 0.478 253 S N 0.317 116.006 115.700 -0.019 0.000 2.672 253 S HA 0.193 4.663 4.470 0.001 0.000 0.276 253 S C 0.410 174.995 174.600 -0.025 0.000 1.207 253 S CA -0.522 57.665 58.200 -0.023 0.000 1.002 253 S CB 1.213 64.397 63.200 -0.027 0.000 0.998 253 S HN -0.185 nan 8.310 nan 0.000 0.542 254 D N 1.260 121.645 120.400 -0.026 0.000 2.389 254 D HA 0.264 4.905 4.640 0.001 0.000 0.206 254 D C 0.639 176.918 176.300 -0.034 0.000 1.055 254 D CA 0.124 54.108 54.000 -0.027 0.000 0.856 254 D CB -0.125 40.662 40.800 -0.023 0.000 0.957 254 D HN 0.436 nan 8.370 nan 0.000 0.509 260 E N 1.313 121.204 120.200 -0.516 0.000 2.388 260 E HA 0.225 4.575 4.350 0.001 0.000 0.289 260 E C 0.104 176.665 176.600 -0.065 0.000 0.944 260 E CA -0.470 55.818 56.400 -0.187 0.000 0.792 260 E CB 1.943 31.583 29.700 -0.101 0.000 1.239 260 E HN 0.595 nan 8.360 nan 0.000 0.412 261 E N 2.363 122.641 120.200 0.130 0.000 2.333 261 E HA -0.102 4.248 4.350 0.001 0.000 0.198 261 E C 0.969 177.599 176.600 0.051 0.000 1.007 261 E CA 0.935 57.420 56.400 0.142 0.000 0.845 261 E CB 0.069 29.846 29.700 0.129 0.000 0.766 261 E HN 0.631 nan 8.360 nan 0.000 0.507 262 V N 1.992 121.919 119.914 0.022 0.000 2.459 262 V HA 0.066 4.186 4.120 0.001 0.000 0.255 262 V C -0.379 175.711 176.094 -0.007 0.000 1.015 262 V CA 1.044 63.346 62.300 0.004 0.000 1.163 262 V CB -0.416 31.403 31.823 -0.006 0.000 1.109 262 V HN 0.090 nan 8.190 nan 0.000 0.473 263 L N 4.304 125.530 121.223 0.004 0.000 3.630 263 L HA 0.605 4.945 4.340 0.001 0.000 0.241 263 L C 0.126 177.006 176.870 0.017 0.000 0.991 263 L CA 0.828 55.670 54.840 0.003 0.000 1.324 263 L CB 0.670 42.730 42.059 0.001 0.000 1.874 263 L HN 1.845 nan 8.230 nan 0.000 0.683 264 A N 1.849 124.676 122.820 0.013 0.000 1.372 264 A HA -0.282 4.038 4.320 0.001 0.000 0.212 264 A C 1.619 179.205 177.584 0.004 0.000 0.540 264 A CA 1.514 53.553 52.037 0.004 0.000 1.116 264 A CB -1.820 17.177 19.000 -0.004 0.000 1.461 264 A HN 0.520 nan 8.150 nan 0.000 0.720 265 T N 0.614 115.170 114.554 0.002 0.000 2.803 265 T HA 0.070 4.420 4.350 0.001 0.000 0.269 265 T C 1.968 176.682 174.700 0.023 0.000 1.052 265 T CA 2.563 64.664 62.100 0.002 0.000 1.136 265 T CB -0.717 68.150 68.868 -0.001 0.000 0.864 265 T HN 1.434 nan 8.240 nan 0.000 0.467 266 G N 1.106 109.926 108.800 0.035 0.000 2.421 266 G HA2 -0.076 3.885 3.960 0.001 0.000 0.216 266 G HA3 -0.076 3.885 3.960 0.001 0.000 0.216 266 G C 1.838 176.759 174.900 0.035 0.000 1.171 266 G CA 0.912 46.041 45.100 0.048 0.000 0.775 266 G HN 0.577 nan 8.290 nan 0.000 0.543 267 A N 0.392 123.225 122.820 0.020 0.000 1.883 267 A HA -0.153 4.167 4.320 0.001 0.000 0.217 267 A C 2.315 179.906 177.584 0.012 0.000 1.186 267 A CA 2.148 54.192 52.037 0.012 0.000 0.624 267 A CB -0.649 18.355 19.000 0.006 0.000 0.822 267 A HN 0.480 nan 8.150 nan 0.000 0.444 268 Q N -1.030 118.775 119.800 0.009 0.000 2.112 268 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 268 Q C 1.548 177.554 176.000 0.011 0.000 0.987 268 Q CA 1.553 57.357 55.803 0.001 0.000 0.858 268 Q CB -0.061 28.671 28.738 -0.011 0.000 0.905 268 Q HN 0.470 nan 8.270 nan 0.000 0.420 269 R N -0.773 119.750 120.500 0.038 0.000 2.362 269 R HA 0.226 4.566 4.340 0.001 0.000 0.227 269 R C 1.755 178.122 176.300 0.113 0.000 0.905 269 R CA 0.615 56.773 56.100 0.097 0.000 1.067 269 R CB 0.096 30.494 30.300 0.164 0.000 1.078 269 R HN 0.312 nan 8.270 nan 0.000 0.516 270 A N 1.711 124.562 122.820 0.052 0.000 1.859 270 A HA -0.219 4.101 4.320 0.001 0.000 0.217 270 A C 1.934 179.518 177.584 -0.000 0.000 1.198 270 A CA 1.528 53.574 52.037 0.015 0.000 0.629 270 A CB -0.341 18.660 19.000 0.001 0.000 0.830 270 A HN 0.303 nan 8.150 nan 0.000 0.446 271 E N -1.037 119.166 120.200 0.005 0.000 2.110 271 E HA -0.179 4.171 4.350 0.001 0.000 0.193 271 E C 1.960 178.560 176.600 -0.001 0.000 0.988 271 E CA 1.138 57.539 56.400 0.002 0.000 0.804 271 E CB -0.230 29.472 29.700 0.004 0.000 0.745 271 E HN 0.475 nan 8.360 nan 0.000 0.458 272 L N 0.797 122.016 121.223 -0.006 0.000 2.005 272 L HA -0.147 4.193 4.340 0.001 0.000 0.207 272 L C 2.372 179.202 176.870 -0.067 0.000 1.072 272 L CA 1.746 56.540 54.840 -0.076 0.000 0.744 272 L CB -0.495 41.523 42.059 -0.069 0.000 0.895 272 L HN 0.146 nan 8.230 nan 0.000 0.433 273 M N -1.052 118.549 119.600 0.002 0.000 2.108 273 M HA -0.282 4.198 4.480 0.001 0.000 0.261 273 M C 2.334 178.599 176.300 -0.058 0.000 1.066 273 M CA 2.233 57.472 55.300 -0.101 0.000 1.107 273 M CB -0.339 32.175 32.600 -0.144 0.000 1.356 273 M HN 0.519 nan 8.290 nan 0.000 0.406 274 Q N -0.788 118.969 119.800 -0.071 0.000 2.050 274 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 274 Q C 2.072 178.137 176.000 0.107 0.000 0.980 274 Q CA 2.148 57.930 55.803 -0.035 0.000 0.840 274 Q CB -0.295 28.423 28.738 -0.033 0.000 0.898 274 Q HN 0.626 nan 8.270 nan 0.000 0.424 275 S N -0.390 115.378 115.700 0.113 0.000 2.368 275 S HA -0.168 4.302 4.470 0.001 0.000 0.225 275 S C 1.444 176.233 174.600 0.315 0.000 1.030 275 S CA 1.242 59.542 58.200 0.166 0.000 0.999 275 S CB -0.578 62.695 63.200 0.121 0.000 0.844 275 S HN 0.687 nan 8.310 nan 0.000 0.459 276 W N 1.398 122.778 121.300 0.134 0.000 2.355 276 W HA -0.042 4.618 4.660 0.000 0.000 0.309 276 W C 1.631 178.314 176.519 0.273 0.000 1.206 276 W CA 0.967 58.482 57.345 0.283 0.000 1.284 276 W CB -1.237 28.378 29.460 0.259 0.000 1.145 276 W HN 0.359 nan 8.180 nan 0.000 0.502 277 F N 1.137 121.111 119.950 0.041 0.000 2.134 277 F HA -0.180 4.347 4.527 0.000 0.000 0.299 277 F C 2.423 178.191 175.800 -0.054 0.000 1.097 277 F CA 2.130 60.061 58.000 -0.116 0.000 1.264 277 F CB -1.153 37.802 39.000 -0.075 0.000 1.001 277 F HN -0.019 nan 8.300 nan 0.000 0.479 278 E N -0.065 120.260 120.200 0.208 0.000 2.085 278 E HA -0.230 4.121 4.350 0.001 0.000 0.194 278 E C 2.089 178.739 176.600 0.082 0.000 0.994 278 E CA 1.381 57.852 56.400 0.117 0.000 0.801 278 E CB -0.208 29.559 29.700 0.112 0.000 0.743 278 E HN 0.411 nan 8.360 nan 0.000 0.453 279 K N 0.304 120.784 120.400 0.133 0.000 2.167 279 K HA -0.025 4.296 4.320 0.001 0.000 0.203 279 K C 2.112 178.737 176.600 0.042 0.000 1.052 279 K CA 0.581 56.938 56.287 0.117 0.000 0.956 279 K CB 0.046 32.669 32.500 0.205 0.000 0.735 279 K HN 0.101 nan 8.250 nan 0.000 0.451 280 I N 1.068 121.617 120.570 -0.034 0.000 2.179 280 I HA -0.282 3.889 4.170 0.001 0.000 0.242 280 I C 2.172 178.178 176.117 -0.186 0.000 1.088 280 I CA 1.308 62.483 61.300 -0.208 0.000 1.357 280 I CB -0.211 37.457 38.000 -0.552 0.000 1.051 280 I HN 0.093 nan 8.210 nan 0.000 0.409 281 I N 0.557 121.036 120.570 -0.151 0.000 2.286 281 I HA -0.294 3.876 4.170 0.001 0.000 0.248 281 I C 2.567 178.646 176.117 -0.063 0.000 1.115 281 I CA 1.290 62.525 61.300 -0.109 0.000 1.392 281 I CB -0.304 37.660 38.000 -0.060 0.000 1.065 281 I HN 0.248 nan 8.210 nan 0.000 0.418 282 E N 1.433 121.613 120.200 -0.033 0.000 2.130 282 E HA -0.233 4.117 4.350 0.001 0.000 0.196 282 E C 1.820 178.404 176.600 -0.026 0.000 0.998 282 E CA 1.541 57.933 56.400 -0.014 0.000 0.806 282 E CB 0.111 29.816 29.700 0.009 0.000 0.738 282 E HN 0.166 nan 8.360 nan 0.000 0.459 283 K N -0.215 120.158 120.400 -0.044 0.000 2.367 283 K HA 0.169 4.489 4.320 0.001 0.000 0.194 283 K C 0.242 176.804 176.600 -0.064 0.000 1.027 283 K CA -0.090 56.169 56.287 -0.046 0.000 1.075 283 K CB 0.046 32.520 32.500 -0.044 0.000 0.845 283 K HN 0.221 nan 8.250 nan 0.000 0.529 284 L N 3.236 124.409 121.223 -0.084 0.000 2.514 284 L HA 0.009 4.349 4.340 0.001 0.000 0.280 284 L C -1.881 174.954 176.870 -0.057 0.000 1.223 284 L CA -1.410 53.377 54.840 -0.089 0.000 0.864 284 L CB -0.338 41.660 42.059 -0.102 0.000 1.118 284 L HN -0.117 nan 8.230 nan 0.000 0.494 285 P HA 0.064 nan 4.420 nan 0.000 0.266 285 P C -0.984 176.298 177.300 -0.030 0.000 1.195 285 P CA -0.027 63.052 63.100 -0.035 0.000 0.768 285 P CB 0.467 32.148 31.700 -0.033 0.000 0.838 286 K N 2.847 123.234 120.400 -0.021 0.000 2.463 286 K HA 0.221 4.541 4.320 0.001 0.000 0.255 286 K C -0.512 176.081 176.600 -0.011 0.000 0.942 286 K CA -0.688 55.590 56.287 -0.015 0.000 0.814 286 K CB 0.968 33.460 32.500 -0.012 0.000 1.122 286 K HN 0.327 nan 8.250 nan 0.000 0.425 287 D N 0.000 120.395 120.400 -0.009 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683