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 3g0r_1_A DATA FIRST_RESID 3 DATA SEQUENCE VLKIISWNVN GLRAVHRKGF LKWFMEEKPD ILCLQEIKAA PEQLPRKLRH DATA SEQUENCE VEGYRSFFTP AERKGYSGVA MYTKVPPSSL REGFGVERFD TEGRIQIADF DATA SEQUENCE DDFLLYNIYF PNGKMSEERL KYKLEFYDAF LEDVNRERDS GRNVIICGNF DATA SEQUENCE NTAHREIDLA RPKENSNVSG FLPVERAWID KFIENGYVDT FRMFNSDPGQ DATA SEQUENCE YTWWSYRTRA RERNVGWRLD YFFVNEEFKG KVKRSWILSD VMGSDHCPIG DATA SEQUENCE LEIEL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.119 176.094 0.041 0.000 1.182 3 V CA 0.000 62.315 62.300 0.025 0.000 1.235 3 V CB 0.000 31.824 31.823 0.002 0.000 1.184 4 L N 5.358 126.612 121.223 0.053 0.000 2.317 4 L HA 0.656 4.993 4.340 -0.005 0.000 0.281 4 L C -0.145 176.760 176.870 0.060 0.000 1.024 4 L CA -0.725 54.155 54.840 0.066 0.000 0.810 4 L CB 1.896 44.011 42.059 0.095 0.000 1.240 4 L HN 0.653 nan 8.230 nan 0.000 0.427 5 K N 3.959 124.413 120.400 0.090 0.000 2.265 5 K HA 0.625 4.943 4.320 -0.005 0.000 0.267 5 K C -1.147 175.532 176.600 0.131 0.000 0.994 5 K CA -0.415 55.947 56.287 0.126 0.000 0.860 5 K CB 1.091 33.697 32.500 0.176 0.000 1.099 5 K HN 0.523 nan 8.250 nan 0.000 0.448 6 I N 5.421 126.042 120.570 0.084 0.000 2.433 6 I HA 0.361 4.528 4.170 -0.005 0.000 0.292 6 I C -0.505 175.726 176.117 0.190 0.000 1.001 6 I CA -1.189 60.212 61.300 0.169 0.000 1.119 6 I CB 1.506 39.630 38.000 0.206 0.000 1.289 6 I HN 0.449 nan 8.210 nan 0.000 0.438 7 I N 3.940 124.688 120.570 0.297 0.000 2.530 7 I HA 0.379 4.546 4.170 -0.005 0.000 0.297 7 I C 0.072 176.431 176.117 0.404 0.000 1.011 7 I CA -0.557 60.932 61.300 0.315 0.000 1.107 7 I CB 1.760 39.922 38.000 0.270 0.000 1.285 7 I HN 0.488 nan 8.210 nan 0.000 0.436 8 S N 5.711 121.629 115.700 0.363 0.000 2.519 8 S HA 0.656 5.123 4.470 -0.005 0.000 0.309 8 S C -1.978 172.791 174.600 0.282 0.000 1.100 8 S CA -0.366 57.964 58.200 0.217 0.000 1.059 8 S CB 0.923 64.052 63.200 -0.117 0.000 1.008 8 S HN 0.490 nan 8.310 nan 0.000 0.478 9 W N 4.937 126.271 121.300 0.056 0.000 2.968 9 W HA 0.422 5.079 4.660 -0.004 0.000 0.337 9 W C -1.157 175.324 176.519 -0.062 0.000 1.060 9 W CA -1.308 56.048 57.345 0.020 0.000 1.240 9 W CB 0.683 30.169 29.460 0.045 0.000 1.370 9 W HN 0.754 nan 8.180 nan 0.000 0.459 10 N N 3.604 122.351 118.700 0.079 0.000 2.448 10 N HA 0.201 4.939 4.740 -0.005 0.000 0.250 10 N C 0.997 176.227 175.510 -0.467 0.000 1.136 10 N CA 0.075 52.924 53.050 -0.335 0.000 0.953 10 N CB 1.002 39.072 38.487 -0.695 0.000 1.251 10 N HN 0.282 nan 8.380 nan 0.000 0.502 11 V N 1.035 120.571 119.914 -0.630 0.000 3.129 11 V HA 0.119 4.236 4.120 -0.005 0.000 0.259 11 V C 0.788 176.610 176.094 -0.454 0.000 1.116 11 V CA 0.165 61.947 62.300 -0.863 0.000 1.127 11 V CB -1.065 30.200 31.823 -0.931 0.000 0.742 11 V HN 0.867 nan 8.190 nan 0.000 0.474 12 N N 1.707 120.216 118.700 -0.317 0.000 2.642 12 N HA -0.026 4.711 4.740 -0.005 0.000 0.269 12 N C 0.225 175.640 175.510 -0.158 0.000 1.073 12 N CA 1.479 54.431 53.050 -0.164 0.000 0.748 12 N CB -1.467 37.038 38.487 0.029 0.000 0.894 12 N HN 2.046 nan 8.380 nan 0.000 0.548 13 G N 0.498 109.174 108.800 -0.207 0.000 3.251 13 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.680 13 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.680 13 G C 0.519 175.274 174.900 -0.242 0.000 1.129 13 G CA -0.085 44.908 45.100 -0.178 0.000 0.994 13 G HN 0.714 nan 8.290 nan 0.000 0.450 14 L N 2.481 123.555 121.223 -0.249 0.000 2.109 14 L HA 0.180 4.518 4.340 -0.005 0.000 0.207 14 L C 2.718 179.458 176.870 -0.216 0.000 1.086 14 L CA 2.316 56.968 54.840 -0.315 0.000 0.760 14 L CB -0.461 41.441 42.059 -0.262 0.000 0.910 14 L HN 0.637 nan 8.230 nan 0.000 0.437 15 R N -0.312 120.111 120.500 -0.129 0.000 2.096 15 R HA -0.056 4.281 4.340 -0.005 0.000 0.235 15 R C 2.315 178.624 176.300 0.015 0.000 1.127 15 R CA 1.431 57.517 56.100 -0.023 0.000 0.968 15 R CB -0.860 29.427 30.300 -0.021 0.000 0.861 15 R HN 0.490 nan 8.270 nan 0.000 0.440 16 A N 0.079 122.868 122.820 -0.052 0.000 1.898 16 A HA -0.091 4.226 4.320 -0.005 0.000 0.216 16 A C 2.311 179.877 177.584 -0.031 0.000 1.181 16 A CA 1.350 53.363 52.037 -0.040 0.000 0.620 16 A CB -0.634 18.331 19.000 -0.059 0.000 0.819 16 A HN 0.160 nan 8.150 nan 0.000 0.442 17 V N -0.288 119.568 119.914 -0.097 0.000 2.548 17 V HA -0.223 3.894 4.120 -0.005 0.000 0.249 17 V C 2.373 178.539 176.094 0.120 0.000 1.055 17 V CA 2.014 64.272 62.300 -0.070 0.000 1.065 17 V CB -0.840 30.768 31.823 -0.359 0.000 0.681 17 V HN 0.810 nan 8.190 nan 0.000 0.462 18 H N 0.782 119.837 119.070 -0.025 0.000 2.319 18 H HA -0.205 4.349 4.556 -0.005 0.000 0.297 18 H C 2.498 177.895 175.328 0.116 0.000 1.097 18 H CA 2.123 58.236 56.048 0.108 0.000 1.285 18 H CB 0.129 29.909 29.762 0.030 0.000 1.368 18 H HN 0.358 nan 8.280 nan 0.000 0.495 19 R N 0.432 120.886 120.500 -0.075 0.000 2.159 19 R HA -0.095 4.242 4.340 -0.005 0.000 0.237 19 R C 1.906 178.181 176.300 -0.042 0.000 1.131 19 R CA 1.439 57.468 56.100 -0.118 0.000 0.982 19 R CB -0.015 30.258 30.300 -0.046 0.000 0.868 19 R HN 0.388 nan 8.270 nan 0.000 0.453 20 K N -0.586 119.832 120.400 0.030 0.000 2.417 20 K HA 0.151 4.468 4.320 -0.005 0.000 0.196 20 K C 0.600 177.275 176.600 0.124 0.000 1.023 20 K CA 0.469 56.798 56.287 0.070 0.000 1.122 20 K CB 1.110 33.660 32.500 0.084 0.000 0.850 20 K HN 0.327 nan 8.250 nan 0.000 0.521 21 G N 1.138 110.030 108.800 0.154 0.000 2.148 21 G HA2 -0.264 3.694 3.960 -0.005 0.000 0.157 21 G HA3 -0.264 3.694 3.960 -0.005 0.000 0.157 21 G C 0.400 175.505 174.900 0.341 0.000 1.012 21 G CA -0.207 45.013 45.100 0.200 0.000 0.677 21 G HN 0.315 nan 8.290 nan 0.000 0.506 22 F N 0.938 121.050 119.950 0.269 0.000 2.091 22 F HA -0.031 4.493 4.527 -0.004 0.000 0.299 22 F C 2.345 178.447 175.800 0.503 0.000 1.103 22 F CA 2.434 60.684 58.000 0.418 0.000 1.228 22 F CB -0.183 39.008 39.000 0.319 0.000 0.984 22 F HN 0.211 nan 8.300 nan 0.000 0.477 23 L N 0.156 121.585 121.223 0.342 0.000 2.056 23 L HA -0.216 4.121 4.340 -0.005 0.000 0.207 23 L C 2.633 179.541 176.870 0.064 0.000 1.078 23 L CA 1.742 56.674 54.840 0.153 0.000 0.749 23 L CB -0.766 41.456 42.059 0.271 0.000 0.901 23 L HN 0.160 nan 8.230 nan 0.000 0.433 24 K N -0.283 120.195 120.400 0.130 0.000 2.026 24 K HA -0.272 4.045 4.320 -0.005 0.000 0.208 24 K C 2.131 178.791 176.600 0.099 0.000 1.048 24 K CA 1.995 58.338 56.287 0.093 0.000 0.929 24 K CB -0.364 32.205 32.500 0.115 0.000 0.713 24 K HN 0.288 nan 8.250 nan 0.000 0.439 25 W N 0.968 122.274 121.300 0.011 0.000 2.333 25 W HA -0.254 4.403 4.660 -0.005 0.000 0.316 25 W C 1.728 178.244 176.519 -0.004 0.000 1.215 25 W CA 1.774 59.124 57.345 0.008 0.000 1.278 25 W CB -0.705 28.780 29.460 0.043 0.000 1.154 25 W HN 0.144 nan 8.180 nan 0.000 0.486 26 F N 0.555 120.211 119.950 -0.490 0.000 2.091 26 F HA -0.369 4.155 4.527 -0.005 0.000 0.299 26 F C 2.007 177.436 175.800 -0.618 0.000 1.103 26 F CA 1.623 59.094 58.000 -0.881 0.000 1.228 26 F CB -0.206 38.253 39.000 -0.902 0.000 0.984 26 F HN -0.144 nan 8.300 nan 0.000 0.477 27 M N 0.245 119.639 119.600 -0.344 0.000 2.394 27 M HA -0.112 4.365 4.480 -0.005 0.000 0.264 27 M C 1.699 177.874 176.300 -0.208 0.000 1.073 27 M CA 1.226 56.338 55.300 -0.313 0.000 1.111 27 M CB -1.218 31.250 32.600 -0.221 0.000 1.401 27 M HN 0.240 nan 8.290 nan 0.000 0.448 28 E N -0.082 119.991 120.200 -0.213 0.000 2.076 28 E HA -0.181 4.166 4.350 -0.005 0.000 0.190 28 E C 1.939 178.418 176.600 -0.202 0.000 0.979 28 E CA 0.900 57.202 56.400 -0.162 0.000 0.807 28 E CB 0.045 29.682 29.700 -0.104 0.000 0.761 28 E HN 0.315 nan 8.360 nan 0.000 0.454 29 E N 1.503 121.471 120.200 -0.386 0.000 2.152 29 E HA -0.143 4.204 4.350 -0.005 0.000 0.192 29 E C -0.136 176.380 176.600 -0.141 0.000 0.983 29 E CA 0.769 56.970 56.400 -0.331 0.000 0.818 29 E CB -0.293 28.970 29.700 -0.727 0.000 0.758 29 E HN 0.191 nan 8.360 nan 0.000 0.467 30 K N -0.245 120.085 120.400 -0.116 0.000 3.540 30 K HA -0.180 4.137 4.320 -0.005 0.000 0.274 30 K C -2.362 174.335 176.600 0.162 0.000 0.890 30 K CA 0.687 57.002 56.287 0.047 0.000 0.701 30 K CB -1.934 30.572 32.500 0.011 0.000 1.523 30 K HN 0.162 nan 8.250 nan 0.000 0.450 31 P HA 0.055 nan 4.420 nan 0.000 0.274 31 P C 0.007 177.517 177.300 0.349 0.000 1.237 31 P CA -0.224 63.024 63.100 0.246 0.000 0.793 31 P CB 0.725 32.560 31.700 0.225 0.000 0.977 32 D N 0.290 120.833 120.400 0.239 0.000 2.144 32 D HA -0.017 4.621 4.640 -0.005 0.000 0.200 32 D C 0.684 177.167 176.300 0.304 0.000 0.978 32 D CA 1.560 55.684 54.000 0.206 0.000 0.833 32 D CB 0.236 41.103 40.800 0.111 0.000 0.961 32 D HN 0.381 nan 8.370 nan 0.000 0.470 33 I N 0.694 121.448 120.570 0.307 0.000 2.569 33 I HA 0.216 4.383 4.170 -0.005 0.000 0.290 33 I C -1.181 175.141 176.117 0.342 0.000 1.088 33 I CA -0.956 60.554 61.300 0.349 0.000 1.047 33 I CB 2.860 41.004 38.000 0.241 0.000 1.237 33 I HN -0.236 nan 8.210 nan 0.000 0.421 34 L N 6.553 127.984 121.223 0.347 0.000 2.325 34 L HA 0.617 4.954 4.340 -0.005 0.000 0.281 34 L C -0.969 176.078 176.870 0.296 0.000 1.004 34 L CA -0.028 54.953 54.840 0.236 0.000 0.823 34 L CB 1.153 43.146 42.059 -0.110 0.000 1.236 34 L HN 0.688 nan 8.230 nan 0.000 0.415 35 C N 5.699 125.169 119.300 0.283 0.000 2.329 35 C HA 0.702 5.159 4.460 -0.005 0.000 0.329 35 C C -0.157 174.949 174.990 0.193 0.000 1.275 35 C CA -0.907 58.248 59.018 0.228 0.000 1.726 35 C CB 0.587 28.454 27.740 0.213 0.000 2.291 35 C HN 0.713 nan 8.230 nan 0.000 0.514 36 L N 3.106 124.400 121.223 0.119 0.000 2.381 36 L HA 0.611 4.948 4.340 -0.005 0.000 0.268 36 L C -0.768 176.062 176.870 -0.067 0.000 0.997 36 L CA -0.494 54.373 54.840 0.045 0.000 0.818 36 L CB 1.776 43.858 42.059 0.039 0.000 1.310 36 L HN 0.594 nan 8.230 nan 0.000 0.416 37 Q N 0.394 120.085 119.800 -0.182 0.000 2.433 37 Q HA 0.379 4.716 4.340 -0.005 0.000 0.279 37 Q C -0.789 174.893 176.000 -0.530 0.000 1.105 37 Q CA -0.856 54.753 55.803 -0.323 0.000 0.815 37 Q CB 1.843 30.381 28.738 -0.332 0.000 1.403 37 Q HN 0.508 nan 8.270 nan 0.000 0.435 38 E N 1.031 120.799 120.200 -0.721 0.000 2.252 38 E HA -0.230 4.117 4.350 -0.005 0.000 0.218 38 E C 0.102 176.464 176.600 -0.396 0.000 1.253 38 E CA 0.342 56.327 56.400 -0.691 0.000 0.705 38 E CB -0.824 28.347 29.700 -0.882 0.000 1.172 38 E HN 0.724 nan 8.360 nan 0.000 0.369 39 I N -2.000 118.402 120.570 -0.280 0.000 2.761 39 I HA -0.017 4.150 4.170 -0.005 0.000 0.261 39 I C 0.877 176.891 176.117 -0.172 0.000 1.198 39 I CA 0.659 61.835 61.300 -0.207 0.000 1.482 39 I CB -0.141 37.797 38.000 -0.103 0.000 1.100 39 I HN 0.146 nan 8.210 nan 0.000 0.445 40 K N 1.526 121.833 120.400 -0.156 0.000 3.257 40 K HA -0.108 4.209 4.320 -0.005 0.000 0.270 40 K C -0.333 176.218 176.600 -0.082 0.000 0.984 40 K CA 0.394 56.620 56.287 -0.102 0.000 0.739 40 K CB -1.550 30.895 32.500 -0.090 0.000 1.351 40 K HN 0.749 nan 8.250 nan 0.000 0.463 41 A N -0.448 122.324 122.820 -0.081 0.000 2.565 41 A HA 0.710 5.027 4.320 -0.005 0.000 0.298 41 A C -0.831 176.699 177.584 -0.091 0.000 1.062 41 A CA -0.203 51.776 52.037 -0.095 0.000 0.723 41 A CB 1.325 20.242 19.000 -0.138 0.000 1.282 41 A HN 0.408 nan 8.150 nan 0.000 0.400 42 A N 3.045 125.809 122.820 -0.093 0.000 2.322 42 A HA 0.774 5.091 4.320 -0.005 0.000 0.269 42 A C -1.286 176.174 177.584 -0.206 0.000 1.094 42 A CA -1.356 50.620 52.037 -0.103 0.000 0.807 42 A CB 0.088 19.046 19.000 -0.069 0.000 1.047 42 A HN 0.570 nan 8.150 nan 0.000 0.487 43 P HA -0.116 nan 4.420 nan 0.000 0.223 43 P C 0.509 177.610 177.300 -0.332 0.000 1.151 43 P CA 1.161 63.952 63.100 -0.515 0.000 0.787 43 P CB 0.151 31.526 31.700 -0.541 0.000 0.788 44 E N 0.509 120.594 120.200 -0.191 0.000 2.209 44 E HA -0.184 4.164 4.350 -0.005 0.000 0.196 44 E C 2.034 178.557 176.600 -0.127 0.000 0.993 44 E CA 1.124 57.447 56.400 -0.129 0.000 0.819 44 E CB -0.837 28.816 29.700 -0.080 0.000 0.745 44 E HN 0.470 nan 8.360 nan 0.000 0.477 45 Q N -0.037 119.676 119.800 -0.145 0.000 2.451 45 Q HA 0.101 4.438 4.340 -0.005 0.000 0.206 45 Q C -0.006 175.908 176.000 -0.143 0.000 0.947 45 Q CA 0.118 55.849 55.803 -0.120 0.000 0.937 45 Q CB 0.162 28.837 28.738 -0.105 0.000 1.025 45 Q HN 0.287 nan 8.270 nan 0.000 0.511 46 L N 2.066 123.163 121.223 -0.212 0.000 2.326 46 L HA 0.299 4.636 4.340 -0.005 0.000 0.278 46 L C -2.052 174.711 176.870 -0.178 0.000 1.092 46 L CA -2.277 52.422 54.840 -0.236 0.000 0.810 46 L CB 0.227 42.063 42.059 -0.372 0.000 1.153 46 L HN -0.157 nan 8.230 nan 0.000 0.439 47 P HA -0.014 nan 4.420 nan 0.000 0.267 47 P C 0.273 177.515 177.300 -0.097 0.000 1.195 47 P CA 0.145 63.181 63.100 -0.106 0.000 0.773 47 P CB 0.527 32.132 31.700 -0.159 0.000 0.837 48 R N 1.310 121.806 120.500 -0.007 0.000 2.115 48 R HA -0.102 4.235 4.340 -0.005 0.000 0.230 48 R C 1.704 178.056 176.300 0.087 0.000 1.111 48 R CA 1.358 57.491 56.100 0.056 0.000 0.976 48 R CB -0.179 30.210 30.300 0.147 0.000 0.870 48 R HN 0.447 nan 8.270 nan 0.000 0.445 49 K N 0.288 120.739 120.400 0.085 0.000 2.504 49 K HA -0.031 4.286 4.320 -0.005 0.000 0.195 49 K C 1.576 178.254 176.600 0.129 0.000 1.036 49 K CA 0.587 56.953 56.287 0.132 0.000 0.984 49 K CB 0.190 32.786 32.500 0.160 0.000 0.788 49 K HN 0.173 nan 8.250 nan 0.000 0.488 50 L N -0.323 120.921 121.223 0.035 0.000 2.249 50 L HA -0.003 4.334 4.340 -0.005 0.000 0.207 50 L C 2.127 179.154 176.870 0.261 0.000 1.090 50 L CA 0.589 55.517 54.840 0.147 0.000 0.802 50 L CB -0.045 41.988 42.059 -0.044 0.000 0.947 50 L HN 0.040 nan 8.230 nan 0.000 0.453 51 R N -0.778 119.701 120.500 -0.035 0.000 2.193 51 R HA 0.009 4.346 4.340 -0.005 0.000 0.213 51 R C -0.008 176.107 176.300 -0.308 0.000 1.055 51 R CA 0.669 56.647 56.100 -0.204 0.000 0.995 51 R CB 0.072 30.036 30.300 -0.561 0.000 0.893 51 R HN 0.375 nan 8.270 nan 0.000 0.459 52 H N 0.102 119.297 119.070 0.209 0.000 2.675 52 H HA 0.249 4.802 4.556 -0.005 0.000 0.258 52 H C -0.915 174.528 175.328 0.191 0.000 1.271 52 H CA -0.493 55.659 56.048 0.175 0.000 1.462 52 H CB 0.860 30.686 29.762 0.106 0.000 1.467 52 H HN -0.187 nan 8.280 nan 0.000 0.501 53 V N 1.941 122.052 119.914 0.329 0.000 2.394 53 V HA 0.049 4.166 4.120 -0.005 0.000 0.282 53 V C 0.890 177.133 176.094 0.249 0.000 1.031 53 V CA -0.734 61.713 62.300 0.246 0.000 0.881 53 V CB 2.173 34.121 31.823 0.208 0.000 0.982 53 V HN 0.615 nan 8.190 nan 0.000 0.451 54 E N 3.173 123.466 120.200 0.154 0.000 2.415 54 E HA 0.280 4.627 4.350 -0.005 0.000 0.260 54 E C 1.135 177.820 176.600 0.140 0.000 1.016 54 E CA 1.042 57.515 56.400 0.121 0.000 0.924 54 E CB 0.492 30.227 29.700 0.057 0.000 0.961 54 E HN 1.091 nan 8.360 nan 0.000 0.459 55 G N 3.970 112.812 108.800 0.070 0.000 2.157 55 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.239 55 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.239 55 G C -0.698 174.029 174.900 -0.288 0.000 0.982 55 G CA 0.080 45.109 45.100 -0.118 0.000 0.650 55 G HN 0.525 nan 8.290 nan 0.000 0.527 56 Y N -0.046 120.319 120.300 0.109 0.000 2.421 56 Y HA 0.666 5.214 4.550 -0.005 0.000 0.339 56 Y C 0.479 176.473 175.900 0.158 0.000 0.996 56 Y CA -1.244 56.972 58.100 0.193 0.000 1.046 56 Y CB 1.268 39.923 38.460 0.325 0.000 1.226 56 Y HN 0.004 nan 8.280 nan 0.000 0.445 57 R N 1.717 122.369 120.500 0.253 0.000 2.390 57 R HA 0.463 4.800 4.340 -0.005 0.000 0.291 57 R C -0.226 175.969 176.300 -0.175 0.000 1.070 57 R CA -0.297 55.800 56.100 -0.004 0.000 1.014 57 R CB 1.397 31.712 30.300 0.025 0.000 1.007 57 R HN 0.786 nan 8.270 nan 0.000 0.466 58 S N 2.111 117.469 115.700 -0.570 0.000 2.532 58 S HA 0.771 5.239 4.470 -0.005 0.000 0.301 58 S C -0.774 173.085 174.600 -1.234 0.000 1.083 58 S CA -0.746 56.964 58.200 -0.817 0.000 1.025 58 S CB 1.196 64.052 63.200 -0.574 0.000 1.056 58 S HN 0.383 nan 8.310 nan 0.000 0.494 59 F N 1.082 120.584 119.950 -0.747 0.000 2.574 59 F HA 0.624 5.148 4.527 -0.005 0.000 0.313 59 F C -1.108 174.225 175.800 -0.779 0.000 1.130 59 F CA -0.887 56.809 58.000 -0.506 0.000 0.936 59 F CB 1.696 40.545 39.000 -0.253 0.000 1.219 59 F HN 0.548 nan 8.300 nan 0.000 0.445 60 F N 0.779 120.745 119.950 0.026 0.000 2.518 60 F HA 0.532 5.056 4.527 -0.005 0.000 0.323 60 F C -0.043 175.751 175.800 -0.011 0.000 1.129 60 F CA -0.825 57.154 58.000 -0.034 0.000 0.920 60 F CB 2.435 41.385 39.000 -0.083 0.000 1.160 60 F HN 0.249 nan 8.300 nan 0.000 0.440 61 T N 4.584 119.208 114.554 0.117 0.000 3.250 61 T HA 0.287 4.634 4.350 -0.005 0.000 0.391 61 T C -2.694 172.031 174.700 0.041 0.000 1.502 61 T CA -1.391 60.740 62.100 0.053 0.000 1.320 61 T CB 0.421 69.288 68.868 -0.002 0.000 1.102 61 T HN 0.171 nan 8.240 nan 0.000 0.610 62 P HA 0.483 nan 4.420 nan 0.000 0.276 62 P C -0.338 176.976 177.300 0.022 0.000 1.244 62 P CA -0.511 62.604 63.100 0.025 0.000 0.801 62 P CB 0.820 32.530 31.700 0.016 0.000 1.006 63 A N 1.625 124.463 122.820 0.030 0.000 2.313 63 A HA 0.122 4.439 4.320 -0.005 0.000 0.261 63 A C 1.480 179.102 177.584 0.062 0.000 1.090 63 A CA -0.205 51.874 52.037 0.069 0.000 0.807 63 A CB -0.326 18.763 19.000 0.148 0.000 1.055 63 A HN 0.613 nan 8.150 nan 0.000 0.492 64 E N -0.163 120.073 120.200 0.060 0.000 2.051 64 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 64 E C 0.799 177.415 176.600 0.027 0.000 0.991 64 E CA 0.957 57.374 56.400 0.029 0.000 0.799 64 E CB -0.013 29.694 29.700 0.012 0.000 0.748 64 E HN 0.564 nan 8.360 nan 0.000 0.449 65 R N 2.302 122.831 120.500 0.048 0.000 2.421 65 R HA -0.005 4.332 4.340 -0.005 0.000 0.305 65 R C -0.382 175.962 176.300 0.073 0.000 1.039 65 R CA 0.152 56.268 56.100 0.025 0.000 1.003 65 R CB 0.392 30.655 30.300 -0.060 0.000 0.959 65 R HN -0.191 nan 8.270 nan 0.000 0.427 66 K N 3.244 123.660 120.400 0.027 0.000 2.401 66 K HA 0.139 4.456 4.320 -0.005 0.000 0.278 66 K C 0.479 177.107 176.600 0.046 0.000 1.018 66 K CA 1.124 57.425 56.287 0.023 0.000 0.981 66 K CB 0.366 32.864 32.500 -0.004 0.000 0.933 66 K HN 0.848 nan 8.250 nan 0.000 0.477 67 G N 2.691 111.514 108.800 0.039 0.000 2.155 67 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.257 67 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.257 67 G C -0.783 174.180 174.900 0.104 0.000 0.983 67 G CA 0.669 45.794 45.100 0.041 0.000 0.676 67 G HN 0.647 nan 8.290 nan 0.000 0.528 68 Y N 0.544 120.824 120.300 -0.034 0.000 2.376 68 Y HA 0.582 5.130 4.550 -0.003 0.000 0.340 68 Y C 0.710 176.606 175.900 -0.006 0.000 0.965 68 Y CA 0.256 58.343 58.100 -0.020 0.000 1.078 68 Y CB 1.730 40.175 38.460 -0.025 0.000 1.193 68 Y HN 1.098 nan 8.280 nan 0.000 0.452 69 S N 3.374 118.753 115.700 -0.535 0.000 3.525 69 S HA 0.039 4.507 4.470 -0.005 0.000 0.629 69 S C -0.011 174.453 174.600 -0.226 0.000 2.621 69 S CA 1.866 59.799 58.200 -0.445 0.000 3.752 69 S CB -1.768 61.033 63.200 -0.665 0.000 0.260 69 S HN 2.740 nan 8.310 nan 0.000 1.214 70 G N -0.954 107.773 108.800 -0.122 0.000 2.907 70 G HA2 0.408 4.365 3.960 -0.005 0.000 0.686 70 G HA3 0.408 4.365 3.960 -0.005 0.000 0.686 70 G C -0.469 174.375 174.900 -0.094 0.000 1.115 70 G CA -0.051 45.003 45.100 -0.077 0.000 0.760 70 G HN 2.063 nan 8.290 nan 0.000 0.620 71 V N -0.522 119.365 119.914 -0.045 0.000 2.914 71 V HA 1.065 5.183 4.120 -0.005 0.000 0.314 71 V C 0.438 176.515 176.094 -0.029 0.000 1.084 71 V CA -0.195 62.072 62.300 -0.054 0.000 0.963 71 V CB 1.580 33.374 31.823 -0.049 0.000 1.025 71 V HN 2.721 nan 8.190 nan 0.000 0.432 72 A N 4.222 127.009 122.820 -0.055 0.000 2.515 72 A HA 0.970 5.287 4.320 -0.005 0.000 0.296 72 A C -0.881 176.624 177.584 -0.132 0.000 1.094 72 A CA -0.763 51.161 52.037 -0.189 0.000 0.718 72 A CB 2.314 21.185 19.000 -0.216 0.000 1.307 72 A HN 1.289 nan 8.150 nan 0.000 0.408 73 M N 1.254 120.710 119.600 -0.239 0.000 2.324 73 M HA 0.572 5.049 4.480 -0.005 0.000 0.288 73 M C -2.297 173.966 176.300 -0.061 0.000 1.097 73 M CA -0.330 54.987 55.300 0.029 0.000 0.928 73 M CB 1.658 34.371 32.600 0.188 0.000 1.648 73 M HN 0.733 nan 8.290 nan 0.000 0.460 74 Y N 1.625 122.043 120.300 0.196 0.000 2.352 74 Y HA 0.643 5.190 4.550 -0.005 0.000 0.339 74 Y C 0.145 176.355 175.900 0.518 0.000 0.992 74 Y CA -0.489 57.794 58.100 0.306 0.000 1.100 74 Y CB 2.231 40.834 38.460 0.239 0.000 1.192 74 Y HN 0.554 nan 8.280 nan 0.000 0.458 75 T N 2.703 117.703 114.554 0.744 0.000 2.971 75 T HA 0.276 4.623 4.350 -0.005 0.000 0.304 75 T C 0.546 175.508 174.700 0.437 0.000 1.038 75 T CA -0.750 61.725 62.100 0.625 0.000 1.007 75 T CB 0.945 70.192 68.868 0.632 0.000 1.055 75 T HN 0.765 nan 8.240 nan 0.000 0.451 76 K N 2.075 122.569 120.400 0.158 0.000 2.032 76 K HA 0.045 4.362 4.320 -0.005 0.000 0.209 76 K C 0.520 177.149 176.600 0.047 0.000 1.048 76 K CA 1.076 57.283 56.287 -0.133 0.000 0.927 76 K CB 0.107 32.460 32.500 -0.245 0.000 0.712 76 K HN 0.361 nan 8.250 nan 0.000 0.441 77 V N 3.969 123.963 119.914 0.134 0.000 2.370 77 V HA 0.161 4.278 4.120 -0.005 0.000 0.279 77 V C -2.194 174.113 176.094 0.355 0.000 1.029 77 V CA -2.059 60.354 62.300 0.188 0.000 0.870 77 V CB 1.223 33.133 31.823 0.147 0.000 0.984 77 V HN 0.144 nan 8.190 nan 0.000 0.451 78 P HA 0.292 nan 4.420 nan 0.000 0.272 78 P C -2.680 174.752 177.300 0.221 0.000 1.223 78 P CA -1.376 61.937 63.100 0.355 0.000 0.784 78 P CB 0.382 32.249 31.700 0.278 0.000 0.923 79 P HA 0.089 nan 4.420 nan 0.000 0.278 79 P C 0.872 178.005 177.300 -0.279 0.000 1.258 79 P CA -0.330 62.466 63.100 -0.507 0.000 0.811 79 P CB 0.658 31.707 31.700 -1.084 0.000 1.063 80 S N -0.185 115.356 115.700 -0.265 0.000 2.428 80 S HA 0.032 4.499 4.470 -0.005 0.000 0.230 80 S C 0.864 175.360 174.600 -0.173 0.000 1.014 80 S CA 0.677 58.782 58.200 -0.157 0.000 0.957 80 S CB -0.687 62.444 63.200 -0.116 0.000 0.784 80 S HN 0.757 nan 8.310 nan 0.000 0.499 81 S N 0.038 115.583 115.700 -0.259 0.000 2.596 81 S HA 0.690 5.157 4.470 -0.005 0.000 0.270 81 S C -1.440 172.955 174.600 -0.342 0.000 1.155 81 S CA -0.945 57.112 58.200 -0.240 0.000 0.827 81 S CB 1.765 64.863 63.200 -0.171 0.000 1.130 81 S HN 0.324 nan 8.310 nan 0.000 0.467 82 L N 1.740 122.782 121.223 -0.302 0.000 2.491 82 L HA 0.539 4.876 4.340 -0.005 0.000 0.267 82 L C -0.838 175.898 176.870 -0.223 0.000 0.971 82 L CA -0.271 54.367 54.840 -0.337 0.000 0.857 82 L CB 1.653 43.432 42.059 -0.466 0.000 1.226 82 L HN 0.910 nan 8.230 nan 0.000 0.408 83 R N 2.968 123.343 120.500 -0.208 0.000 2.457 83 R HA 0.330 4.667 4.340 -0.005 0.000 0.284 83 R C -0.143 176.054 176.300 -0.171 0.000 1.024 83 R CA -0.335 55.669 56.100 -0.161 0.000 1.025 83 R CB 1.405 31.619 30.300 -0.143 0.000 1.063 83 R HN 0.587 nan 8.270 nan 0.000 0.493 84 E N 0.306 120.419 120.200 -0.144 0.000 2.734 84 E HA 0.228 4.575 4.350 -0.005 0.000 0.211 84 E C -0.054 176.433 176.600 -0.189 0.000 0.991 84 E CA -0.423 55.888 56.400 -0.149 0.000 1.065 84 E CB 1.635 31.277 29.700 -0.097 0.000 1.047 84 E HN 0.791 nan 8.360 nan 0.000 0.470 85 G N -0.446 108.221 108.800 -0.222 0.000 2.506 85 G HA2 0.260 4.217 3.960 -0.005 0.000 0.292 85 G HA3 0.260 4.217 3.960 -0.005 0.000 0.292 85 G C -0.640 174.137 174.900 -0.204 0.000 1.425 85 G CA -0.841 44.073 45.100 -0.310 0.000 0.788 85 G HN 0.108 nan 8.290 nan 0.000 0.490 86 F N 0.524 120.441 119.950 -0.055 0.000 2.776 86 F HA 0.345 4.869 4.527 -0.005 0.000 0.300 86 F C 1.989 177.774 175.800 -0.025 0.000 1.116 86 F CA 0.425 58.391 58.000 -0.057 0.000 1.375 86 F CB 0.935 39.871 39.000 -0.106 0.000 1.109 86 F HN 0.949 nan 8.300 nan 0.000 0.585 87 G N 1.274 110.147 108.800 0.122 0.000 2.142 87 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.225 87 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.225 87 G C -0.524 174.425 174.900 0.081 0.000 1.015 87 G CA -0.128 45.015 45.100 0.073 0.000 0.716 87 G HN 0.140 nan 8.290 nan 0.000 0.508 88 V N 0.348 120.331 119.914 0.115 0.000 2.443 88 V HA 0.454 4.571 4.120 -0.005 0.000 0.293 88 V C 1.180 177.274 176.094 -0.001 0.000 1.021 88 V CA 0.102 62.444 62.300 0.071 0.000 0.848 88 V CB 1.561 33.497 31.823 0.188 0.000 0.998 88 V HN 0.594 nan 8.190 nan 0.000 0.424 89 E N 6.356 126.524 120.200 -0.054 0.000 2.106 89 E HA -0.230 4.118 4.350 -0.005 0.000 0.192 89 E C 1.888 178.459 176.600 -0.049 0.000 0.984 89 E CA 1.627 58.001 56.400 -0.042 0.000 0.806 89 E CB -0.041 29.635 29.700 -0.040 0.000 0.750 89 E HN 0.742 nan 8.360 nan 0.000 0.458 90 R N -0.008 120.404 120.500 -0.148 0.000 2.189 90 R HA -0.059 4.278 4.340 -0.005 0.000 0.223 90 R C 1.542 177.904 176.300 0.103 0.000 1.092 90 R CA 1.393 57.437 56.100 -0.093 0.000 0.989 90 R CB -0.512 29.678 30.300 -0.184 0.000 0.876 90 R HN 0.285 nan 8.270 nan 0.000 0.457 91 F N 0.765 120.800 119.950 0.141 0.000 2.698 91 F HA 0.127 4.652 4.527 -0.004 0.000 0.295 91 F C 1.028 176.859 175.800 0.051 0.000 1.124 91 F CA -0.256 57.824 58.000 0.133 0.000 1.426 91 F CB 0.406 39.352 39.000 -0.090 0.000 1.120 91 F HN -0.000 nan 8.300 nan 0.000 0.583 92 D N -0.980 119.503 120.400 0.139 0.000 2.379 92 D HA -0.010 4.627 4.640 -0.005 0.000 0.208 92 D C 1.895 178.208 176.300 0.022 0.000 1.065 92 D CA 0.861 54.864 54.000 0.006 0.000 0.848 92 D CB -0.075 40.706 40.800 -0.032 0.000 0.949 92 D HN 0.186 nan 8.370 nan 0.000 0.509 93 T N -2.659 111.934 114.554 0.065 0.000 3.069 93 T HA 0.171 4.518 4.350 -0.005 0.000 0.252 93 T C 1.169 175.913 174.700 0.073 0.000 1.053 93 T CA -0.102 62.026 62.100 0.048 0.000 0.964 93 T CB 0.214 69.101 68.868 0.032 0.000 1.005 93 T HN -0.031 nan 8.240 nan 0.000 0.532 94 E N 1.202 121.468 120.200 0.109 0.000 2.444 94 E HA 0.319 4.666 4.350 -0.005 0.000 0.191 94 E C 1.027 177.660 176.600 0.054 0.000 1.041 94 E CA -0.218 56.259 56.400 0.128 0.000 0.883 94 E CB 0.031 29.837 29.700 0.177 0.000 1.024 94 E HN 0.647 nan 8.360 nan 0.000 0.470 95 G N 2.445 111.262 108.800 0.027 0.000 2.295 95 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.287 95 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.287 95 G C 0.681 175.568 174.900 -0.021 0.000 1.055 95 G CA 0.444 45.542 45.100 -0.004 0.000 0.922 95 G HN 0.294 nan 8.290 nan 0.000 0.503 96 R N -1.258 119.220 120.500 -0.036 0.000 2.307 96 R HA 0.369 4.706 4.340 -0.005 0.000 0.200 96 R C 0.714 176.951 176.300 -0.106 0.000 0.893 96 R CA 0.369 56.422 56.100 -0.078 0.000 1.042 96 R CB 0.763 30.975 30.300 -0.146 0.000 1.059 96 R HN 0.481 nan 8.270 nan 0.000 0.530 97 I N 1.157 121.647 120.570 -0.134 0.000 2.447 97 I HA 0.235 4.403 4.170 -0.005 0.000 0.287 97 I C -0.847 175.175 176.117 -0.160 0.000 1.023 97 I CA -0.455 60.723 61.300 -0.204 0.000 1.083 97 I CB 2.127 39.854 38.000 -0.455 0.000 1.245 97 I HN -0.149 nan 8.210 nan 0.000 0.434 98 Q N 6.655 126.380 119.800 -0.124 0.000 2.292 98 Q HA 0.602 4.939 4.340 -0.005 0.000 0.270 98 Q C -1.284 174.618 176.000 -0.163 0.000 1.024 98 Q CA -0.531 55.193 55.803 -0.133 0.000 0.768 98 Q CB 3.053 31.740 28.738 -0.086 0.000 1.250 98 Q HN 0.555 nan 8.270 nan 0.000 0.447 99 I N 2.093 122.512 120.570 -0.252 0.000 2.390 99 I HA 0.521 4.688 4.170 -0.005 0.000 0.283 99 I C -0.372 175.562 176.117 -0.305 0.000 1.016 99 I CA -0.524 60.557 61.300 -0.365 0.000 1.151 99 I CB 1.621 39.271 38.000 -0.583 0.000 1.293 99 I HN 0.496 nan 8.210 nan 0.000 0.458 100 A N 4.404 127.074 122.820 -0.251 0.000 2.276 100 A HA 0.425 4.742 4.320 -0.005 0.000 0.316 100 A C -0.580 176.714 177.584 -0.484 0.000 1.229 100 A CA -0.495 51.280 52.037 -0.436 0.000 0.851 100 A CB 0.617 19.333 19.000 -0.474 0.000 1.165 100 A HN 0.622 nan 8.150 nan 0.000 0.513 101 D N 2.510 122.587 120.400 -0.537 0.000 2.365 101 D HA 0.294 4.931 4.640 -0.005 0.000 0.237 101 D C -0.517 175.433 176.300 -0.584 0.000 1.190 101 D CA 0.025 53.780 54.000 -0.410 0.000 0.867 101 D CB 0.058 40.703 40.800 -0.259 0.000 1.050 101 D HN 0.413 nan 8.370 nan 0.000 0.491 102 F N 2.428 122.168 119.950 -0.350 0.000 2.668 102 F HA 0.075 4.599 4.527 -0.005 0.000 0.297 102 F C 1.330 176.884 175.800 -0.411 0.000 1.124 102 F CA -0.514 57.201 58.000 -0.474 0.000 1.353 102 F CB 0.353 38.819 39.000 -0.890 0.000 0.992 102 F HN 0.253 nan 8.300 nan 0.000 0.524 103 D N -0.374 119.935 120.400 -0.151 0.000 3.958 103 D HA -0.338 4.299 4.640 -0.005 0.000 0.210 103 D C 0.992 177.269 176.300 -0.037 0.000 1.329 103 D CA 2.287 56.245 54.000 -0.071 0.000 2.355 103 D CB -1.031 39.753 40.800 -0.026 0.000 1.233 103 D HN 0.295 nan 8.370 nan 0.000 0.407 104 D N 0.547 120.929 120.400 -0.031 0.000 2.310 104 D HA 0.159 4.796 4.640 -0.005 0.000 0.212 104 D C 0.682 177.101 176.300 0.198 0.000 0.965 104 D CA 1.319 55.395 54.000 0.128 0.000 0.879 104 D CB 0.038 41.014 40.800 0.295 0.000 0.921 104 D HN 0.529 nan 8.370 nan 0.000 0.510 105 F N -2.907 117.087 119.950 0.074 0.000 2.799 105 F HA 0.352 4.876 4.527 -0.005 0.000 0.316 105 F C -1.844 174.031 175.800 0.126 0.000 1.155 105 F CA -1.483 56.502 58.000 -0.024 0.000 0.916 105 F CB 0.745 39.652 39.000 -0.154 0.000 1.294 105 F HN -0.415 nan 8.300 nan 0.000 0.447 106 L N 2.704 124.119 121.223 0.320 0.000 2.312 106 L HA 0.560 4.897 4.340 -0.005 0.000 0.281 106 L C -0.890 176.361 176.870 0.634 0.000 1.070 106 L CA -1.029 54.007 54.840 0.326 0.000 0.805 106 L CB 1.593 43.831 42.059 0.297 0.000 1.174 106 L HN 0.663 nan 8.230 nan 0.000 0.434 107 L N 3.940 125.514 121.223 0.585 0.000 2.280 107 L HA 0.390 4.727 4.340 -0.005 0.000 0.287 107 L C -1.038 176.078 176.870 0.410 0.000 1.023 107 L CA -0.018 55.211 54.840 0.648 0.000 0.819 107 L CB 0.743 43.280 42.059 0.795 0.000 1.212 107 L HN 0.229 nan 8.230 nan 0.000 0.420 108 Y N 3.937 124.446 120.300 0.349 0.000 2.383 108 Y HA 0.336 4.883 4.550 -0.005 0.000 0.344 108 Y C 0.368 176.405 175.900 0.229 0.000 0.986 108 Y CA -0.279 57.993 58.100 0.287 0.000 1.175 108 Y CB 0.604 39.303 38.460 0.398 0.000 1.152 108 Y HN 0.610 nan 8.280 nan 0.000 0.511 109 N N 4.689 123.523 118.700 0.224 0.000 2.621 109 N HA 0.322 5.059 4.740 -0.005 0.000 0.237 109 N C -1.686 173.838 175.510 0.023 0.000 0.997 109 N CA -0.250 52.879 53.050 0.132 0.000 0.918 109 N CB 0.175 38.724 38.487 0.103 0.000 1.122 109 N HN 0.360 nan 8.380 nan 0.000 0.510 110 I N 2.941 123.479 120.570 -0.054 0.000 2.509 110 I HA 0.231 4.398 4.170 -0.005 0.000 0.293 110 I C -0.802 175.134 176.117 -0.302 0.000 1.020 110 I CA -0.907 60.207 61.300 -0.311 0.000 1.088 110 I CB 1.050 38.559 38.000 -0.819 0.000 1.267 110 I HN 0.426 nan 8.210 nan 0.000 0.430 111 Y N 6.991 127.014 120.300 -0.462 0.000 2.595 111 Y HA 0.488 5.035 4.550 -0.005 0.000 0.336 111 Y C -0.935 174.593 175.900 -0.621 0.000 0.996 111 Y CA -1.587 56.264 58.100 -0.416 0.000 1.260 111 Y CB 0.266 38.529 38.460 -0.329 0.000 1.108 111 Y HN 0.289 nan 8.280 nan 0.000 0.509 112 F N 7.413 127.003 119.950 -0.601 0.000 2.429 112 F HA 0.375 4.899 4.527 -0.005 0.000 0.348 112 F C -1.732 173.461 175.800 -1.011 0.000 1.109 112 F CA -2.059 55.392 58.000 -0.916 0.000 1.232 112 F CB 0.296 38.917 39.000 -0.632 0.000 1.157 112 F HN 0.460 nan 8.300 nan 0.000 0.564 113 P HA -0.016 nan 4.420 nan 0.000 0.268 113 P C -0.846 176.200 177.300 -0.423 0.000 1.205 113 P CA -0.244 62.477 63.100 -0.631 0.000 0.771 113 P CB 0.447 31.947 31.700 -0.334 0.000 0.858 114 N N 1.576 120.078 118.700 -0.331 0.000 2.475 114 N HA 0.202 4.940 4.740 -0.005 0.000 0.267 114 N C 0.939 176.352 175.510 -0.161 0.000 1.169 114 N CA 0.207 53.131 53.050 -0.209 0.000 0.947 114 N CB -0.012 38.391 38.487 -0.141 0.000 1.061 114 N HN 0.473 nan 8.380 nan 0.000 0.466 115 G N 2.515 111.229 108.800 -0.144 0.000 3.575 115 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.273 115 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.273 115 G C 0.860 175.723 174.900 -0.061 0.000 1.053 115 G CA -0.195 44.847 45.100 -0.097 0.000 0.803 115 G HN 0.704 nan 8.290 nan 0.000 0.528 116 K N -0.562 119.797 120.400 -0.069 0.000 2.352 116 K HA 0.347 4.664 4.320 -0.005 0.000 0.194 116 K C 1.880 178.464 176.600 -0.027 0.000 1.038 116 K CA 0.125 56.386 56.287 -0.042 0.000 1.023 116 K CB -0.032 32.432 32.500 -0.061 0.000 0.840 116 K HN 0.154 nan 8.250 nan 0.000 0.519 117 M N 1.181 120.761 119.600 -0.034 0.000 2.200 117 M HA -0.116 4.362 4.480 -0.005 0.000 0.261 117 M C 0.389 176.678 176.300 -0.018 0.000 1.074 117 M CA 1.971 57.257 55.300 -0.024 0.000 1.098 117 M CB -0.002 32.579 32.600 -0.031 0.000 1.268 117 M HN 0.317 nan 8.290 nan 0.000 0.432 118 S N -1.458 114.228 115.700 -0.024 0.000 2.715 118 S HA 0.349 4.816 4.470 -0.005 0.000 0.307 118 S C 0.526 175.122 174.600 -0.007 0.000 1.119 118 S CA -1.005 57.185 58.200 -0.016 0.000 0.937 118 S CB 1.185 64.370 63.200 -0.025 0.000 1.150 118 S HN 0.298 nan 8.310 nan 0.000 0.521 119 E N 0.950 121.150 120.200 -0.000 0.000 2.106 119 E HA -0.130 4.217 4.350 -0.005 0.000 0.192 119 E C 1.809 178.417 176.600 0.014 0.000 0.984 119 E CA 1.265 57.670 56.400 0.009 0.000 0.806 119 E CB -0.360 29.346 29.700 0.011 0.000 0.750 119 E HN 0.885 nan 8.360 nan 0.000 0.458 120 E N 0.449 120.653 120.200 0.006 0.000 2.077 120 E HA -0.195 4.153 4.350 -0.005 0.000 0.193 120 E C 1.784 178.405 176.600 0.035 0.000 0.989 120 E CA 0.821 57.229 56.400 0.014 0.000 0.800 120 E CB 0.198 29.890 29.700 -0.012 0.000 0.746 120 E HN -0.047 nan 8.360 nan 0.000 0.452 121 R N 0.518 121.020 120.500 0.004 0.000 2.161 121 R HA 0.048 4.385 4.340 -0.005 0.000 0.213 121 R C 2.391 178.710 176.300 0.032 0.000 1.055 121 R CA 0.256 56.360 56.100 0.008 0.000 0.996 121 R CB -0.775 29.493 30.300 -0.054 0.000 0.901 121 R HN 0.350 nan 8.270 nan 0.000 0.456 122 L N 1.078 122.305 121.223 0.007 0.000 2.056 122 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 122 L C 2.369 179.241 176.870 0.004 0.000 1.078 122 L CA 1.562 56.394 54.840 -0.012 0.000 0.749 122 L CB -0.225 41.834 42.059 -0.001 0.000 0.901 122 L HN 0.109 nan 8.230 nan 0.000 0.433 123 K N -0.873 119.553 120.400 0.044 0.000 2.026 123 K HA -0.300 4.017 4.320 -0.005 0.000 0.208 123 K C 2.187 178.848 176.600 0.101 0.000 1.048 123 K CA 1.978 58.303 56.287 0.063 0.000 0.929 123 K CB -0.492 32.051 32.500 0.072 0.000 0.713 123 K HN 0.280 nan 8.250 nan 0.000 0.439 124 Y N 1.651 121.966 120.300 0.025 0.000 2.128 124 Y HA -0.283 4.264 4.550 -0.005 0.000 0.284 124 Y C 2.280 178.204 175.900 0.041 0.000 1.154 124 Y CA 2.300 60.467 58.100 0.110 0.000 1.149 124 Y CB -0.142 38.361 38.460 0.072 0.000 0.976 124 Y HN 0.050 nan 8.280 nan 0.000 0.505 125 K N 0.147 120.529 120.400 -0.029 0.000 2.009 125 K HA -0.214 4.103 4.320 -0.005 0.000 0.210 125 K C 1.981 178.254 176.600 -0.546 0.000 1.049 125 K CA 2.194 58.262 56.287 -0.365 0.000 0.929 125 K CB -0.456 31.812 32.500 -0.387 0.000 0.714 125 K HN 0.454 nan 8.250 nan 0.000 0.440 126 L N 0.680 121.711 121.223 -0.320 0.000 2.093 126 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 126 L C 2.243 179.007 176.870 -0.176 0.000 1.085 126 L CA 1.296 55.998 54.840 -0.230 0.000 0.755 126 L CB -0.293 41.736 42.059 -0.051 0.000 0.904 126 L HN 0.274 nan 8.230 nan 0.000 0.435 127 E N -0.561 119.572 120.200 -0.113 0.000 2.208 127 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 127 E C 1.982 178.343 176.600 -0.398 0.000 0.988 127 E CA 0.796 57.162 56.400 -0.056 0.000 0.828 127 E CB -0.048 29.764 29.700 0.186 0.000 0.763 127 E HN 0.409 nan 8.360 nan 0.000 0.478 128 F N 0.513 119.951 119.950 -0.852 0.000 2.186 128 F HA -0.198 4.326 4.527 -0.005 0.000 0.299 128 F C 1.873 177.313 175.800 -0.600 0.000 1.090 128 F CA 1.332 58.592 58.000 -1.234 0.000 1.307 128 F CB -0.069 38.347 39.000 -0.975 0.000 1.019 128 F HN 0.011 nan 8.300 nan 0.000 0.489 129 Y N 0.302 120.360 120.300 -0.403 0.000 2.181 129 Y HA -0.293 4.255 4.550 -0.004 0.000 0.288 129 Y C 2.309 177.945 175.900 -0.441 0.000 1.146 129 Y CA 0.682 58.325 58.100 -0.762 0.000 1.164 129 Y CB -0.235 37.258 38.460 -1.610 0.000 0.982 129 Y HN 0.071 nan 8.280 nan 0.000 0.515 130 D N 0.003 120.303 120.400 -0.167 0.000 2.097 130 D HA -0.159 4.478 4.640 -0.005 0.000 0.197 130 D C 2.222 178.414 176.300 -0.181 0.000 0.984 130 D CA 1.258 55.231 54.000 -0.045 0.000 0.826 130 D CB -0.492 40.297 40.800 -0.018 0.000 0.973 130 D HN 0.325 nan 8.370 nan 0.000 0.460 131 A N 0.651 123.254 122.820 -0.361 0.000 1.908 131 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 131 A C 2.107 179.133 177.584 -0.930 0.000 1.181 131 A CA 1.245 52.967 52.037 -0.525 0.000 0.627 131 A CB -0.989 17.669 19.000 -0.570 0.000 0.818 131 A HN 0.291 nan 8.150 nan 0.000 0.445 132 F N 0.167 119.473 119.950 -1.074 0.000 2.084 132 F HA -0.117 4.407 4.527 -0.005 0.000 0.296 132 F C 1.790 177.252 175.800 -0.564 0.000 1.111 132 F CA 1.750 59.112 58.000 -1.063 0.000 1.224 132 F CB -0.495 38.257 39.000 -0.413 0.000 0.991 132 F HN 0.176 nan 8.300 nan 0.000 0.471 133 L N 1.247 122.126 121.223 -0.573 0.000 2.042 133 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 133 L C 2.453 179.063 176.870 -0.434 0.000 1.076 133 L CA 2.358 56.882 54.840 -0.526 0.000 0.749 133 L CB -1.267 40.779 42.059 -0.023 0.000 0.893 133 L HN 0.479 nan 8.230 nan 0.000 0.432 134 E N -1.169 118.832 120.200 -0.331 0.000 2.077 134 E HA -0.278 4.069 4.350 -0.005 0.000 0.193 134 E C 1.936 178.378 176.600 -0.262 0.000 0.989 134 E CA 1.463 57.722 56.400 -0.235 0.000 0.800 134 E CB -0.225 29.365 29.700 -0.183 0.000 0.746 134 E HN 0.630 nan 8.360 nan 0.000 0.452 135 D N -0.106 120.051 120.400 -0.404 0.000 2.097 135 D HA -0.146 4.491 4.640 -0.005 0.000 0.197 135 D C 2.077 178.259 176.300 -0.196 0.000 0.984 135 D CA 1.119 54.955 54.000 -0.273 0.000 0.826 135 D CB 0.037 40.629 40.800 -0.348 0.000 0.973 135 D HN 0.179 nan 8.370 nan 0.000 0.460 136 V N 1.295 120.919 119.914 -0.484 0.000 2.358 136 V HA -0.208 3.909 4.120 -0.005 0.000 0.246 136 V C 1.968 177.988 176.094 -0.124 0.000 1.047 136 V CA 1.695 63.728 62.300 -0.445 0.000 1.035 136 V CB -0.511 30.658 31.823 -1.089 0.000 0.658 136 V HN 0.160 nan 8.190 nan 0.000 0.452 137 N N 0.324 118.952 118.700 -0.119 0.000 2.094 137 N HA -0.204 4.533 4.740 -0.005 0.000 0.191 137 N C 1.968 177.487 175.510 0.016 0.000 1.023 137 N CA 1.819 54.889 53.050 0.033 0.000 0.857 137 N CB -0.573 37.916 38.487 0.002 0.000 1.013 137 N HN 0.461 nan 8.380 nan 0.000 0.426 138 R N 1.060 121.548 120.500 -0.019 0.000 2.073 138 R HA -0.087 4.250 4.340 -0.005 0.000 0.234 138 R C 1.440 177.757 176.300 0.029 0.000 1.134 138 R CA 1.146 57.246 56.100 -0.000 0.000 0.952 138 R CB 0.059 30.352 30.300 -0.011 0.000 0.850 138 R HN 0.233 nan 8.270 nan 0.000 0.433 139 E N 0.305 120.539 120.200 0.055 0.000 2.051 139 E HA -0.214 4.133 4.350 -0.005 0.000 0.192 139 E C 2.029 178.680 176.600 0.086 0.000 0.991 139 E CA 0.673 57.127 56.400 0.090 0.000 0.799 139 E CB -0.381 29.422 29.700 0.172 0.000 0.748 139 E HN 0.224 nan 8.360 nan 0.000 0.449 140 R N 1.343 121.902 120.500 0.098 0.000 2.083 140 R HA -0.157 4.180 4.340 -0.005 0.000 0.237 140 R C 1.454 177.776 176.300 0.037 0.000 1.137 140 R CA 1.587 57.737 56.100 0.083 0.000 0.951 140 R CB -0.461 29.911 30.300 0.119 0.000 0.851 140 R HN 0.091 nan 8.270 nan 0.000 0.434 141 D N -0.038 120.379 120.400 0.029 0.000 2.221 141 D HA -0.116 4.521 4.640 -0.005 0.000 0.204 141 D C 1.632 177.941 176.300 0.014 0.000 0.982 141 D CA 1.679 55.686 54.000 0.011 0.000 0.857 141 D CB -0.132 40.672 40.800 0.007 0.000 0.934 141 D HN 0.378 nan 8.370 nan 0.000 0.475 142 S N -1.336 114.378 115.700 0.023 0.000 2.593 142 S HA 0.283 4.750 4.470 -0.005 0.000 0.217 142 S C 1.616 176.230 174.600 0.024 0.000 0.966 142 S CA 0.725 58.938 58.200 0.022 0.000 0.914 142 S CB 0.558 63.772 63.200 0.024 0.000 0.776 142 S HN 0.303 nan 8.310 nan 0.000 0.523 143 G N 0.815 109.632 108.800 0.028 0.000 2.211 143 G HA2 -0.156 3.802 3.960 -0.005 0.000 0.201 143 G HA3 -0.156 3.802 3.960 -0.005 0.000 0.201 143 G C -0.007 174.917 174.900 0.040 0.000 0.997 143 G CA -0.598 44.521 45.100 0.031 0.000 0.652 143 G HN 0.425 nan 8.290 nan 0.000 0.500 144 R N 1.115 121.644 120.500 0.048 0.000 2.490 144 R HA 0.423 4.760 4.340 -0.005 0.000 0.280 144 R C -0.015 176.312 176.300 0.045 0.000 1.077 144 R CA -0.701 55.432 56.100 0.055 0.000 1.065 144 R CB 0.131 30.481 30.300 0.083 0.000 1.003 144 R HN 0.276 nan 8.270 nan 0.000 0.470 145 N N 1.124 119.816 118.700 -0.013 0.000 2.499 145 N HA 0.248 4.985 4.740 -0.005 0.000 0.281 145 N C -0.396 175.065 175.510 -0.083 0.000 1.098 145 N CA -0.337 52.619 53.050 -0.157 0.000 0.979 145 N CB 1.601 39.771 38.487 -0.528 0.000 1.121 145 N HN 0.337 nan 8.380 nan 0.000 0.466 146 V N -0.432 119.490 119.914 0.013 0.000 2.709 146 V HA 0.649 4.766 4.120 -0.005 0.000 0.308 146 V C -0.342 175.945 176.094 0.321 0.000 1.062 146 V CA -0.905 61.548 62.300 0.254 0.000 0.901 146 V CB 1.490 33.501 31.823 0.313 0.000 1.003 146 V HN 0.432 nan 8.190 nan 0.000 0.425 147 I N 5.140 125.972 120.570 0.436 0.000 2.378 147 I HA 0.578 4.745 4.170 -0.005 0.000 0.291 147 I C -1.041 175.446 176.117 0.617 0.000 0.992 147 I CA -0.520 61.082 61.300 0.504 0.000 1.154 147 I CB 1.911 40.138 38.000 0.377 0.000 1.315 147 I HN 0.540 nan 8.210 nan 0.000 0.448 148 I N 6.633 127.597 120.570 0.656 0.000 2.410 148 I HA 0.370 4.537 4.170 -0.005 0.000 0.286 148 I C -0.133 176.357 176.117 0.622 0.000 1.009 148 I CA -0.297 61.404 61.300 0.668 0.000 1.111 148 I CB 1.497 39.934 38.000 0.727 0.000 1.262 148 I HN 0.626 nan 8.210 nan 0.000 0.443 149 C N 3.167 122.687 119.300 0.366 0.000 2.707 149 C HA 1.082 5.539 4.460 -0.005 0.000 0.313 149 C C 0.287 175.378 174.990 0.169 0.000 1.209 149 C CA -0.301 58.708 59.018 -0.015 0.000 1.635 149 C CB 0.891 28.161 27.740 -0.783 0.000 2.206 149 C HN 1.252 nan 8.230 nan 0.000 0.485 150 G N 1.591 110.519 108.800 0.213 0.000 2.369 150 G HA2 0.242 4.199 3.960 -0.005 0.000 0.293 150 G HA3 0.242 4.199 3.960 -0.005 0.000 0.293 150 G C -1.704 173.438 174.900 0.404 0.000 1.301 150 G CA -0.606 44.624 45.100 0.216 0.000 0.913 150 G HN 1.122 nan 8.290 nan 0.000 0.540 151 N N 0.319 119.193 118.700 0.290 0.000 2.482 151 N HA 0.419 5.156 4.740 -0.005 0.000 0.242 151 N C 0.660 176.444 175.510 0.456 0.000 1.100 151 N CA -0.790 52.464 53.050 0.340 0.000 0.946 151 N CB -0.091 38.468 38.487 0.119 0.000 1.227 151 N HN 0.308 nan 8.380 nan 0.000 0.508 152 F N 2.076 122.242 119.950 0.360 0.000 2.558 152 F HA 0.109 4.633 4.527 -0.005 0.000 0.298 152 F C 1.342 177.210 175.800 0.113 0.000 1.119 152 F CA 0.107 58.156 58.000 0.082 0.000 1.451 152 F CB -0.148 38.777 39.000 -0.126 0.000 1.091 152 F HN 0.489 nan 8.300 nan 0.000 0.563 153 N N 0.183 119.068 118.700 0.308 0.000 2.741 153 N HA -0.181 4.556 4.740 -0.005 0.000 0.251 153 N C -0.676 174.929 175.510 0.159 0.000 1.112 153 N CA 1.341 54.453 53.050 0.102 0.000 0.750 153 N CB -1.436 37.020 38.487 -0.052 0.000 1.119 153 N HN 0.204 nan 8.380 nan 0.000 0.561 154 T N -0.479 114.292 114.554 0.361 0.000 2.971 154 T HA 0.645 4.992 4.350 -0.005 0.000 0.304 154 T C -0.398 174.650 174.700 0.579 0.000 1.038 154 T CA -0.215 62.148 62.100 0.438 0.000 1.007 154 T CB 2.138 71.259 68.868 0.421 0.000 1.055 154 T HN 0.280 nan 8.240 nan 0.000 0.451 155 A N 1.634 124.830 122.820 0.627 0.000 2.289 155 A HA 0.433 4.750 4.320 -0.005 0.000 0.298 155 A C 0.879 178.871 177.584 0.681 0.000 1.208 155 A CA -0.414 51.984 52.037 0.601 0.000 0.845 155 A CB -0.004 19.231 19.000 0.391 0.000 1.125 155 A HN 1.145 nan 8.150 nan 0.000 0.517 156 H N 2.487 121.855 119.070 0.497 0.000 2.284 156 H HA 0.076 4.629 4.556 -0.005 0.000 0.304 156 H C 0.734 176.276 175.328 0.358 0.000 1.069 156 H CA 1.154 57.422 56.048 0.367 0.000 1.327 156 H CB 0.222 30.180 29.762 0.327 0.000 1.387 156 H HN 0.701 nan 8.280 nan 0.000 0.498 157 R N -0.174 120.480 120.500 0.258 0.000 2.923 157 R HA 0.138 4.475 4.340 -0.005 0.000 0.252 157 R C 1.348 177.843 176.300 0.325 0.000 1.130 157 R CA -0.478 55.721 56.100 0.166 0.000 1.043 157 R CB 1.178 31.441 30.300 -0.061 0.000 1.205 157 R HN 0.266 nan 8.270 nan 0.000 0.495 158 E N 0.626 120.995 120.200 0.281 0.000 2.097 158 E HA -0.244 4.103 4.350 -0.005 0.000 0.196 158 E C 1.591 178.180 176.600 -0.018 0.000 1.000 158 E CA 1.283 57.768 56.400 0.141 0.000 0.804 158 E CB -0.092 29.687 29.700 0.132 0.000 0.740 158 E HN 0.460 nan 8.360 nan 0.000 0.454 159 I N 1.368 121.963 120.570 0.041 0.000 2.953 159 I HA -0.211 3.956 4.170 -0.005 0.000 0.271 159 I C 0.656 176.833 176.117 0.101 0.000 1.286 159 I CA 1.001 62.334 61.300 0.055 0.000 1.449 159 I CB 0.070 38.105 38.000 0.058 0.000 1.086 159 I HN 0.018 nan 8.210 nan 0.000 0.483 160 D N 1.121 121.566 120.400 0.076 0.000 2.349 160 D HA 0.196 4.833 4.640 -0.005 0.000 0.214 160 D C 0.271 176.606 176.300 0.057 0.000 1.063 160 D CA 0.318 54.400 54.000 0.137 0.000 0.847 160 D CB 0.381 41.301 40.800 0.201 0.000 0.933 160 D HN 0.371 nan 8.370 nan 0.000 0.513 161 L N -4.354 116.754 121.223 -0.192 0.000 2.506 161 L HA 0.708 5.046 4.340 -0.005 0.000 0.257 161 L C 0.661 177.164 176.870 -0.611 0.000 0.964 161 L CA -1.013 53.398 54.840 -0.715 0.000 0.836 161 L CB 1.679 42.934 42.059 -1.339 0.000 1.384 161 L HN -0.312 nan 8.230 nan 0.000 0.410 162 A N 1.628 123.944 122.820 -0.840 0.000 1.940 162 A HA 0.046 4.363 4.320 -0.005 0.000 0.219 162 A C 1.190 178.582 177.584 -0.319 0.000 1.176 162 A CA 1.112 52.909 52.037 -0.401 0.000 0.631 162 A CB -0.324 18.474 19.000 -0.338 0.000 0.814 162 A HN 0.689 nan 8.150 nan 0.000 0.446 163 R N -0.797 119.420 120.500 -0.470 0.000 2.983 163 R HA 0.195 4.532 4.340 -0.005 0.000 0.300 163 R C -2.334 173.727 176.300 -0.398 0.000 1.367 163 R CA -1.543 54.362 56.100 -0.325 0.000 1.564 163 R CB 0.333 30.508 30.300 -0.208 0.000 1.314 163 R HN 0.355 nan 8.270 nan 0.000 0.622 164 P HA -0.179 nan 4.420 nan 0.000 0.215 164 P C 0.887 178.165 177.300 -0.037 0.000 1.153 164 P CA 1.183 64.052 63.100 -0.385 0.000 0.853 164 P CB 0.377 31.964 31.700 -0.189 0.000 0.788 165 K N 0.346 120.737 120.400 -0.015 0.000 2.097 165 K HA -0.122 4.195 4.320 -0.005 0.000 0.206 165 K C 1.899 178.532 176.600 0.056 0.000 1.049 165 K CA 1.369 57.683 56.287 0.046 0.000 0.933 165 K CB -0.733 31.782 32.500 0.025 0.000 0.717 165 K HN 0.295 nan 8.250 nan 0.000 0.442 166 E N 0.540 120.755 120.200 0.025 0.000 2.481 166 E HA 0.013 4.360 4.350 -0.005 0.000 0.195 166 E C 0.900 177.561 176.600 0.101 0.000 1.047 166 E CA 0.282 56.715 56.400 0.055 0.000 0.867 166 E CB 0.097 29.823 29.700 0.042 0.000 0.858 166 E HN 0.237 nan 8.360 nan 0.000 0.513 167 N N -0.424 118.346 118.700 0.115 0.000 2.184 167 N HA -0.006 4.731 4.740 -0.005 0.000 0.206 167 N C 0.937 176.645 175.510 0.330 0.000 1.151 167 N CA 0.411 53.597 53.050 0.225 0.000 0.878 167 N CB 0.715 39.300 38.487 0.162 0.000 1.014 167 N HN 0.085 nan 8.380 nan 0.000 0.512 168 S N 0.784 116.650 115.700 0.275 0.000 2.441 168 S HA -0.157 4.310 4.470 -0.005 0.000 0.242 168 S C 1.367 176.049 174.600 0.135 0.000 1.018 168 S CA 1.199 59.521 58.200 0.204 0.000 0.988 168 S CB -0.158 63.117 63.200 0.126 0.000 0.778 168 S HN 0.195 nan 8.310 nan 0.000 0.498 169 N N 0.083 118.870 118.700 0.146 0.000 2.235 169 N HA 0.266 5.003 4.740 -0.005 0.000 0.231 169 N C -1.152 174.438 175.510 0.132 0.000 1.177 169 N CA -0.131 52.987 53.050 0.112 0.000 0.874 169 N CB 0.951 39.489 38.487 0.085 0.000 1.097 169 N HN 0.212 nan 8.380 nan 0.000 0.518 170 V N 0.532 120.563 119.914 0.195 0.000 2.459 170 V HA 0.361 4.479 4.120 -0.005 0.000 0.295 170 V C 0.279 176.509 176.094 0.226 0.000 1.029 170 V CA -1.027 61.396 62.300 0.205 0.000 0.874 170 V CB 1.471 33.454 31.823 0.266 0.000 0.985 170 V HN 0.155 nan 8.190 nan 0.000 0.438 171 S N 3.426 119.206 115.700 0.134 0.000 2.544 171 S HA 0.403 4.870 4.470 -0.005 0.000 0.290 171 S C 1.187 175.848 174.600 0.102 0.000 1.276 171 S CA 1.122 59.383 58.200 0.101 0.000 1.075 171 S CB -0.090 63.124 63.200 0.022 0.000 0.849 171 S HN 1.619 nan 8.310 nan 0.000 0.494 172 G N 3.695 112.611 108.800 0.193 0.000 2.428 172 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.199 172 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.199 172 G C 0.163 175.476 174.900 0.689 0.000 1.005 172 G CA 0.150 45.442 45.100 0.320 0.000 0.671 172 G HN 0.863 nan 8.290 nan 0.000 0.485 173 F N 1.798 121.964 119.950 0.361 0.000 2.895 173 F HA 0.525 5.049 4.527 -0.005 0.000 0.334 173 F C 0.478 176.384 175.800 0.177 0.000 1.252 173 F CA -0.836 57.323 58.000 0.266 0.000 1.056 173 F CB 0.090 39.205 39.000 0.191 0.000 1.311 173 F HN 0.072 nan 8.300 nan 0.000 0.506 174 L N 2.596 123.902 121.223 0.138 0.000 2.483 174 L HA 0.110 4.447 4.340 -0.005 0.000 0.276 174 L C -1.028 175.812 176.870 -0.051 0.000 1.213 174 L CA -1.155 53.709 54.840 0.039 0.000 0.843 174 L CB 0.296 42.402 42.059 0.078 0.000 1.107 174 L HN -0.048 nan 8.230 nan 0.000 0.487 175 P HA -0.197 nan 4.420 nan 0.000 0.215 175 P C 1.677 178.988 177.300 0.018 0.000 1.157 175 P CA 1.272 64.336 63.100 -0.059 0.000 0.874 175 P CB 0.002 31.679 31.700 -0.038 0.000 0.790 176 V N -1.076 118.870 119.914 0.053 0.000 2.317 176 V HA -0.308 3.809 4.120 -0.005 0.000 0.251 176 V C 1.994 178.192 176.094 0.173 0.000 1.065 176 V CA 2.071 64.432 62.300 0.102 0.000 1.049 176 V CB -1.807 30.076 31.823 0.100 0.000 0.651 176 V HN 0.162 nan 8.190 nan 0.000 0.450 177 E N 0.434 120.740 120.200 0.177 0.000 2.028 177 E HA -0.106 4.241 4.350 -0.005 0.000 0.190 177 E C 2.467 179.228 176.600 0.269 0.000 0.984 177 E CA 1.049 57.618 56.400 0.282 0.000 0.800 177 E CB -0.253 29.607 29.700 0.266 0.000 0.758 177 E HN 0.552 nan 8.360 nan 0.000 0.448 178 R N 0.784 121.385 120.500 0.169 0.000 2.105 178 R HA -0.127 4.210 4.340 -0.005 0.000 0.239 178 R C 2.354 178.751 176.300 0.162 0.000 1.135 178 R CA 1.273 57.475 56.100 0.171 0.000 0.967 178 R CB -0.359 29.939 30.300 -0.004 0.000 0.861 178 R HN 0.125 nan 8.270 nan 0.000 0.442 179 A N 0.222 123.111 122.820 0.115 0.000 1.930 179 A HA -0.182 4.135 4.320 -0.005 0.000 0.217 179 A C 1.873 179.492 177.584 0.059 0.000 1.175 179 A CA 0.939 53.024 52.037 0.080 0.000 0.627 179 A CB -0.788 18.252 19.000 0.066 0.000 0.815 179 A HN 0.586 nan 8.150 nan 0.000 0.443 180 W N 0.905 122.189 121.300 -0.026 0.000 2.338 180 W HA -0.214 4.443 4.660 -0.004 0.000 0.304 180 W C 1.757 178.163 176.519 -0.188 0.000 1.212 180 W CA 2.161 59.440 57.345 -0.109 0.000 1.264 180 W CB -0.174 29.199 29.460 -0.144 0.000 1.142 180 W HN 0.312 nan 8.180 nan 0.000 0.512 181 I N 0.246 120.717 120.570 -0.165 0.000 2.226 181 I HA -0.313 3.854 4.170 -0.005 0.000 0.245 181 I C 2.154 177.989 176.117 -0.470 0.000 1.100 181 I CA 1.671 62.700 61.300 -0.451 0.000 1.374 181 I CB -0.849 36.925 38.000 -0.376 0.000 1.057 181 I HN -0.081 nan 8.210 nan 0.000 0.413 182 D N 1.243 121.535 120.400 -0.181 0.000 2.126 182 D HA -0.258 4.379 4.640 -0.005 0.000 0.190 182 D C 2.074 178.260 176.300 -0.190 0.000 1.001 182 D CA 1.504 55.471 54.000 -0.055 0.000 0.841 182 D CB -0.288 40.536 40.800 0.041 0.000 0.949 182 D HN 0.252 nan 8.370 nan 0.000 0.446 183 K N -0.494 119.743 120.400 -0.270 0.000 2.044 183 K HA -0.190 4.127 4.320 -0.005 0.000 0.210 183 K C 2.204 178.583 176.600 -0.368 0.000 1.049 183 K CA 0.946 57.051 56.287 -0.304 0.000 0.927 183 K CB -0.321 31.976 32.500 -0.337 0.000 0.713 183 K HN 0.032 nan 8.250 nan 0.000 0.443 184 F N 1.918 121.322 119.950 -0.910 0.000 2.069 184 F HA -0.192 4.332 4.527 -0.004 0.000 0.298 184 F C 1.828 177.402 175.800 -0.378 0.000 1.113 184 F CA 1.387 58.855 58.000 -0.887 0.000 1.214 184 F CB -0.590 37.468 39.000 -1.570 0.000 0.978 184 F HN -0.001 nan 8.300 nan 0.000 0.474 185 I N 0.333 120.604 120.570 -0.498 0.000 2.208 185 I HA -0.314 3.853 4.170 -0.005 0.000 0.245 185 I C 2.266 178.276 176.117 -0.178 0.000 1.097 185 I CA 1.814 62.914 61.300 -0.333 0.000 1.363 185 I CB -0.552 37.334 38.000 -0.190 0.000 1.051 185 I HN 0.215 nan 8.210 nan 0.000 0.413 186 E N 0.516 120.629 120.200 -0.146 0.000 2.204 186 E HA -0.171 4.176 4.350 -0.005 0.000 0.195 186 E C 1.520 178.069 176.600 -0.085 0.000 0.990 186 E CA 0.757 57.099 56.400 -0.098 0.000 0.821 186 E CB -0.161 29.489 29.700 -0.084 0.000 0.750 186 E HN 0.496 nan 8.360 nan 0.000 0.477 187 N N -0.243 118.425 118.700 -0.054 0.000 2.571 187 N HA -0.046 4.691 4.740 -0.005 0.000 0.189 187 N C 0.597 176.030 175.510 -0.128 0.000 1.154 187 N CA 0.787 53.837 53.050 0.001 0.000 0.907 187 N CB 0.772 39.350 38.487 0.151 0.000 0.977 187 N HN 0.255 nan 8.380 nan 0.000 0.449 188 G N 0.082 108.744 108.800 -0.230 0.000 2.145 188 G HA2 -0.186 3.772 3.960 -0.005 0.000 0.145 188 G HA3 -0.186 3.772 3.960 -0.005 0.000 0.145 188 G C -0.736 173.759 174.900 -0.675 0.000 1.017 188 G CA -0.560 44.268 45.100 -0.453 0.000 0.682 188 G HN 0.266 nan 8.290 nan 0.000 0.504 189 Y N -0.960 119.192 120.300 -0.247 0.000 2.524 189 Y HA 0.686 5.233 4.550 -0.004 0.000 0.344 189 Y C 0.237 176.048 175.900 -0.149 0.000 1.012 189 Y CA -1.304 56.640 58.100 -0.259 0.000 1.068 189 Y CB 2.441 40.501 38.460 -0.667 0.000 1.249 189 Y HN 0.084 nan 8.280 nan 0.000 0.468 190 V N 1.717 121.736 119.914 0.175 0.000 2.407 190 V HA 0.159 4.276 4.120 -0.005 0.000 0.291 190 V C -0.709 175.337 176.094 -0.080 0.000 1.018 190 V CA -0.996 61.340 62.300 0.060 0.000 0.842 190 V CB 1.521 33.350 31.823 0.011 0.000 0.996 190 V HN 0.710 nan 8.190 nan 0.000 0.426 191 D N 3.870 124.086 120.400 -0.307 0.000 2.357 191 D HA 0.001 4.638 4.640 -0.005 0.000 0.265 191 D C 1.576 177.732 176.300 -0.241 0.000 1.334 191 D CA 0.600 54.181 54.000 -0.699 0.000 0.984 191 D CB 1.365 41.966 40.800 -0.331 0.000 1.077 191 D HN 0.775 nan 8.370 nan 0.000 0.514 192 T N 1.213 115.682 114.554 -0.141 0.000 2.995 192 T HA -0.166 4.181 4.350 -0.005 0.000 0.269 192 T C 1.845 176.641 174.700 0.160 0.000 1.091 192 T CA 0.296 62.420 62.100 0.041 0.000 1.128 192 T CB -0.456 68.515 68.868 0.173 0.000 0.891 192 T HN 0.361 nan 8.240 nan 0.000 0.492 193 F N 2.623 122.607 119.950 0.057 0.000 2.186 193 F HA 0.125 4.649 4.527 -0.005 0.000 0.299 193 F C 2.215 178.064 175.800 0.081 0.000 1.090 193 F CA 0.705 58.783 58.000 0.129 0.000 1.307 193 F CB -0.082 38.961 39.000 0.071 0.000 1.019 193 F HN -0.066 nan 8.300 nan 0.000 0.489 194 R N 0.095 120.626 120.500 0.052 0.000 2.316 194 R HA -0.025 4.312 4.340 -0.005 0.000 0.202 194 R C 1.969 178.144 176.300 -0.208 0.000 1.029 194 R CA 0.706 56.760 56.100 -0.077 0.000 1.018 194 R CB -0.995 29.331 30.300 0.042 0.000 0.888 194 R HN 0.433 nan 8.270 nan 0.000 0.471 195 M N -0.900 118.509 119.600 -0.319 0.000 2.296 195 M HA -0.064 4.414 4.480 -0.005 0.000 0.265 195 M C 0.563 176.388 176.300 -0.791 0.000 1.064 195 M CA 1.667 56.586 55.300 -0.635 0.000 1.109 195 M CB 0.052 32.059 32.600 -0.989 0.000 1.396 195 M HN -0.007 nan 8.290 nan 0.000 0.430 196 F N -1.954 117.878 119.950 -0.197 0.000 2.784 196 F HA 0.297 4.821 4.527 -0.005 0.000 0.323 196 F C 0.447 176.073 175.800 -0.290 0.000 1.085 196 F CA -0.497 57.380 58.000 -0.206 0.000 1.196 196 F CB 0.428 39.330 39.000 -0.164 0.000 1.053 196 F HN -0.030 nan 8.300 nan 0.000 0.578 197 N N 0.061 118.574 118.700 -0.312 0.000 2.549 197 N HA 0.114 4.851 4.740 -0.005 0.000 0.290 197 N C -0.167 175.158 175.510 -0.308 0.000 1.122 197 N CA 0.194 52.999 53.050 -0.409 0.000 0.885 197 N CB 1.611 39.567 38.487 -0.885 0.000 1.455 197 N HN -0.040 nan 8.380 nan 0.000 0.521 198 S N 0.685 116.303 115.700 -0.136 0.000 2.554 198 S HA 0.233 4.700 4.470 -0.005 0.000 0.226 198 S C 0.092 174.685 174.600 -0.011 0.000 0.980 198 S CA -0.430 57.735 58.200 -0.058 0.000 0.939 198 S CB 0.364 63.534 63.200 -0.050 0.000 0.832 198 S HN 0.382 nan 8.310 nan 0.000 0.486 199 D N 4.148 124.545 120.400 -0.005 0.000 2.339 199 D HA 0.384 5.021 4.640 -0.005 0.000 0.245 199 D C -2.112 174.206 176.300 0.031 0.000 1.115 199 D CA -1.203 52.806 54.000 0.015 0.000 0.917 199 D CB 0.834 41.644 40.800 0.017 0.000 1.192 199 D HN 0.204 nan 8.370 nan 0.000 0.428 200 P HA 0.241 nan 4.420 nan 0.000 0.297 200 P C 0.432 177.659 177.300 -0.122 0.000 1.307 200 P CA -0.362 62.725 63.100 -0.022 0.000 0.773 200 P CB 0.534 32.242 31.700 0.012 0.000 1.265 201 G N -1.184 107.458 108.800 -0.263 0.000 2.179 201 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.257 201 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.257 201 G C -0.122 174.236 174.900 -0.903 0.000 1.010 201 G CA -0.105 44.677 45.100 -0.530 0.000 0.736 201 G HN 0.576 nan 8.290 nan 0.000 0.513 202 Q N -0.099 119.144 119.800 -0.928 0.000 2.431 202 Q HA 0.565 4.902 4.340 -0.005 0.000 0.249 202 Q C -0.423 175.174 176.000 -0.671 0.000 1.025 202 Q CA -0.171 55.299 55.803 -0.555 0.000 0.835 202 Q CB 0.666 29.351 28.738 -0.088 0.000 1.207 202 Q HN 0.616 nan 8.270 nan 0.000 0.490 203 Y N -0.504 119.728 120.300 -0.113 0.000 2.598 203 Y HA 0.418 4.966 4.550 -0.004 0.000 0.340 203 Y C 1.375 176.972 175.900 -0.505 0.000 1.038 203 Y CA -0.932 56.959 58.100 -0.349 0.000 1.100 203 Y CB 1.972 40.139 38.460 -0.489 0.000 1.281 203 Y HN 0.491 nan 8.280 nan 0.000 0.488 204 T N -3.907 110.371 114.554 -0.459 0.000 3.016 204 T HA 0.121 4.468 4.350 -0.005 0.000 0.271 204 T C -0.803 173.650 174.700 -0.411 0.000 0.968 204 T CA -0.186 61.712 62.100 -0.336 0.000 0.891 204 T CB 0.165 68.976 68.868 -0.095 0.000 1.149 204 T HN 0.609 nan 8.240 nan 0.000 0.524 205 W N 0.800 121.510 121.300 -0.982 0.000 3.138 205 W HA 0.651 5.308 4.660 -0.005 0.000 0.331 205 W C -2.478 173.502 176.519 -0.898 0.000 1.166 205 W CA -1.405 55.442 57.345 -0.830 0.000 1.212 205 W CB 1.324 30.307 29.460 -0.794 0.000 1.399 205 W HN 0.082 nan 8.180 nan 0.000 0.514 206 W N 3.744 124.302 121.300 -1.236 0.000 3.138 206 W HA 0.351 5.008 4.660 -0.005 0.000 0.331 206 W C -0.210 175.262 176.519 -1.746 0.000 1.166 206 W CA -1.216 55.391 57.345 -1.230 0.000 1.212 206 W CB 1.972 31.096 29.460 -0.561 0.000 1.399 206 W HN 0.109 nan 8.180 nan 0.000 0.514 207 S N 0.889 115.866 115.700 -1.206 0.000 2.558 207 S HA -0.058 4.409 4.470 -0.005 0.000 0.291 207 S C 0.924 175.290 174.600 -0.390 0.000 1.306 207 S CA 0.331 58.114 58.200 -0.695 0.000 1.056 207 S CB 0.347 63.377 63.200 -0.284 0.000 0.836 207 S HN 0.384 nan 8.310 nan 0.000 0.504 208 Y N 2.049 122.267 120.300 -0.137 0.000 2.242 208 Y HA -0.069 4.478 4.550 -0.005 0.000 0.291 208 Y C 1.699 177.568 175.900 -0.053 0.000 1.137 208 Y CA 0.785 58.842 58.100 -0.071 0.000 1.181 208 Y CB -0.082 38.364 38.460 -0.023 0.000 0.989 208 Y HN 0.599 nan 8.280 nan 0.000 0.527 209 R N 1.672 122.247 120.500 0.126 0.000 2.698 209 R HA -0.021 4.316 4.340 -0.005 0.000 0.266 209 R C 0.767 177.086 176.300 0.032 0.000 1.026 209 R CA 1.030 57.173 56.100 0.072 0.000 1.102 209 R CB -0.010 30.332 30.300 0.069 0.000 0.978 209 R HN 0.457 nan 8.270 nan 0.000 0.436 210 T N -0.054 114.516 114.554 0.027 0.000 4.543 210 T HA -0.317 4.030 4.350 -0.005 0.000 0.313 210 T C 0.384 175.084 174.700 0.000 0.000 1.051 210 T CA 1.475 63.584 62.100 0.015 0.000 2.160 210 T CB -1.977 66.902 68.868 0.019 0.000 1.904 210 T HN 1.228 nan 8.240 nan 0.000 0.924 211 R N -2.192 118.306 120.500 -0.003 0.000 3.322 211 R HA -0.163 4.174 4.340 -0.005 0.000 0.253 211 R C 1.114 177.379 176.300 -0.058 0.000 0.987 211 R CA 1.342 57.425 56.100 -0.029 0.000 0.666 211 R CB -2.380 27.903 30.300 -0.029 0.000 1.072 211 R HN 1.344 nan 8.270 nan 0.000 0.447 212 A N 0.787 123.573 122.820 -0.056 0.000 2.015 212 A HA -0.131 4.186 4.320 -0.005 0.000 0.219 212 A C 2.213 179.738 177.584 -0.098 0.000 1.163 212 A CA 1.369 53.388 52.037 -0.031 0.000 0.646 212 A CB -0.392 18.608 19.000 0.000 0.000 0.806 212 A HN 0.606 nan 8.150 nan 0.000 0.448 213 R N 0.243 120.568 120.500 -0.293 0.000 2.096 213 R HA -0.139 4.198 4.340 -0.005 0.000 0.235 213 R C 1.733 177.727 176.300 -0.509 0.000 1.127 213 R CA 1.675 57.311 56.100 -0.773 0.000 0.968 213 R CB -0.233 29.555 30.300 -0.853 0.000 0.861 213 R HN 0.684 nan 8.270 nan 0.000 0.440 214 E N -0.284 119.755 120.200 -0.269 0.000 2.268 214 E HA -0.152 4.195 4.350 -0.005 0.000 0.195 214 E C 1.433 177.970 176.600 -0.106 0.000 0.995 214 E CA 0.764 57.061 56.400 -0.171 0.000 0.836 214 E CB 0.107 29.742 29.700 -0.108 0.000 0.763 214 E HN 0.347 nan 8.360 nan 0.000 0.491 215 R N 0.586 121.040 120.500 -0.075 0.000 2.393 215 R HA 0.089 4.427 4.340 -0.005 0.000 0.244 215 R C 0.149 176.485 176.300 0.060 0.000 0.920 215 R CA -0.109 55.987 56.100 -0.006 0.000 1.076 215 R CB 0.065 30.370 30.300 0.008 0.000 1.119 215 R HN 0.009 nan 8.270 nan 0.000 0.524 216 N N 0.727 119.463 118.700 0.059 0.000 2.727 216 N HA -0.152 4.585 4.740 -0.005 0.000 0.249 216 N C -1.150 174.630 175.510 0.450 0.000 1.048 216 N CA 0.393 53.642 53.050 0.332 0.000 0.714 216 N CB -0.780 37.900 38.487 0.321 0.000 0.959 216 N HN -0.015 nan 8.380 nan 0.000 0.544 217 V N 0.487 120.595 119.914 0.323 0.000 2.174 217 V HA 0.629 4.746 4.120 -0.005 0.000 0.259 217 V C 1.356 177.508 176.094 0.098 0.000 1.261 217 V CA 0.265 62.649 62.300 0.140 0.000 1.137 217 V CB 0.449 32.314 31.823 0.070 0.000 1.290 217 V HN 0.467 nan 8.190 nan 0.000 0.486 218 G N 1.570 110.182 108.800 -0.313 0.000 3.140 218 G HA2 0.731 4.689 3.960 -0.005 0.000 0.271 218 G HA3 0.731 4.689 3.960 -0.005 0.000 0.271 218 G C -2.091 172.310 174.900 -0.832 0.000 1.370 218 G CA -0.636 44.079 45.100 -0.642 0.000 1.014 218 G HN 0.354 nan 8.290 nan 0.000 0.541 219 W N -0.975 119.903 121.300 -0.703 0.000 3.032 219 W HA 0.629 5.286 4.660 -0.005 0.000 0.335 219 W C -0.026 176.408 176.519 -0.140 0.000 1.154 219 W CA -1.219 55.937 57.345 -0.316 0.000 1.204 219 W CB 1.745 31.186 29.460 -0.031 0.000 1.416 219 W HN 0.425 nan 8.180 nan 0.000 0.521 220 R N 2.768 123.389 120.500 0.200 0.000 2.296 220 R HA 0.384 4.721 4.340 -0.005 0.000 0.327 220 R C 0.205 176.481 176.300 -0.039 0.000 1.137 220 R CA -0.007 56.080 56.100 -0.023 0.000 1.020 220 R CB -0.011 30.199 30.300 -0.149 0.000 1.110 220 R HN 0.741 nan 8.270 nan 0.000 0.499 221 L N 1.945 123.188 121.223 0.034 0.000 2.638 221 L HA 0.257 4.595 4.340 -0.005 0.000 0.232 221 L C -0.105 176.954 176.870 0.315 0.000 1.099 221 L CA 0.225 55.205 54.840 0.234 0.000 0.883 221 L CB 0.366 42.545 42.059 0.199 0.000 1.136 221 L HN 0.489 nan 8.230 nan 0.000 0.492 222 D N -0.387 120.045 120.400 0.053 0.000 2.278 222 D HA 0.468 5.105 4.640 -0.005 0.000 0.245 222 D C -1.291 174.987 176.300 -0.036 0.000 1.052 222 D CA -0.148 53.968 54.000 0.192 0.000 0.834 222 D CB 2.109 43.014 40.800 0.174 0.000 1.194 222 D HN -0.166 nan 8.370 nan 0.000 0.481 223 Y N 0.289 120.714 120.300 0.208 0.000 2.581 223 Y HA 0.450 4.997 4.550 -0.005 0.000 0.345 223 Y C -0.620 175.355 175.900 0.124 0.000 1.036 223 Y CA -1.088 57.062 58.100 0.085 0.000 1.042 223 Y CB 1.616 40.016 38.460 -0.101 0.000 1.289 223 Y HN 0.236 nan 8.280 nan 0.000 0.471 224 F N 2.252 122.358 119.950 0.260 0.000 2.427 224 F HA 0.549 5.074 4.527 -0.004 0.000 0.348 224 F C -0.966 174.906 175.800 0.121 0.000 1.125 224 F CA -0.629 57.541 58.000 0.284 0.000 0.989 224 F CB 0.720 39.842 39.000 0.203 0.000 1.165 224 F HN 0.257 nan 8.300 nan 0.000 0.442 225 F N 3.085 123.333 119.950 0.496 0.000 2.507 225 F HA 0.748 5.272 4.527 -0.005 0.000 0.327 225 F C -0.102 175.951 175.800 0.421 0.000 1.068 225 F CA -0.985 57.238 58.000 0.372 0.000 0.965 225 F CB 1.893 41.103 39.000 0.350 0.000 1.192 225 F HN 0.190 nan 8.300 nan 0.000 0.476 226 V N -0.126 120.106 119.914 0.530 0.000 3.078 226 V HA 0.555 4.672 4.120 -0.005 0.000 0.311 226 V C -0.902 175.452 176.094 0.433 0.000 1.138 226 V CA -1.257 61.343 62.300 0.500 0.000 1.007 226 V CB 1.805 33.919 31.823 0.485 0.000 1.045 226 V HN 0.794 nan 8.190 nan 0.000 0.432 227 N N 0.962 119.884 118.700 0.370 0.000 2.492 227 N HA 0.078 4.815 4.740 -0.005 0.000 0.260 227 N C 0.595 176.135 175.510 0.049 0.000 1.215 227 N CA 0.385 53.463 53.050 0.047 0.000 0.923 227 N CB 1.265 39.730 38.487 -0.038 0.000 1.092 227 N HN 0.892 nan 8.380 nan 0.000 0.448 228 E N 1.308 121.449 120.200 -0.098 0.000 2.149 228 E HA -0.295 4.052 4.350 -0.005 0.000 0.215 228 E C 0.796 177.404 176.600 0.014 0.000 1.055 228 E CA 2.332 58.699 56.400 -0.055 0.000 0.870 228 E CB -0.107 29.525 29.700 -0.112 0.000 0.764 228 E HN 0.720 nan 8.360 nan 0.000 0.463 229 E N -0.794 119.423 120.200 0.029 0.000 2.463 229 E HA -0.128 4.219 4.350 -0.005 0.000 0.201 229 E C 0.994 177.712 176.600 0.196 0.000 1.045 229 E CA 0.557 57.006 56.400 0.081 0.000 0.872 229 E CB -0.021 29.719 29.700 0.066 0.000 0.797 229 E HN 0.249 nan 8.360 nan 0.000 0.538 230 F N 0.225 120.193 119.950 0.029 0.000 2.706 230 F HA 0.227 4.751 4.527 -0.005 0.000 0.313 230 F C 1.481 177.312 175.800 0.052 0.000 1.096 230 F CA -0.281 57.755 58.000 0.060 0.000 1.219 230 F CB 0.430 39.490 39.000 0.101 0.000 1.051 230 F HN -0.143 nan 8.300 nan 0.000 0.568 231 K N -0.467 119.949 120.400 0.026 0.000 2.211 231 K HA 0.007 4.324 4.320 -0.005 0.000 0.203 231 K C 1.932 178.470 176.600 -0.105 0.000 1.050 231 K CA 1.571 57.833 56.287 -0.042 0.000 0.945 231 K CB -0.898 31.587 32.500 -0.025 0.000 0.732 231 K HN 0.249 nan 8.250 nan 0.000 0.451 232 G N 1.480 110.216 108.800 -0.107 0.000 2.598 232 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.215 232 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.215 232 G C 1.174 175.988 174.900 -0.144 0.000 1.131 232 G CA -0.036 45.009 45.100 -0.092 0.000 0.785 232 G HN 0.208 nan 8.290 nan 0.000 0.539 233 K N 0.293 120.506 120.400 -0.312 0.000 2.400 233 K HA 0.101 4.419 4.320 -0.005 0.000 0.194 233 K C 0.834 177.250 176.600 -0.306 0.000 1.033 233 K CA -0.036 56.007 56.287 -0.405 0.000 1.021 233 K CB 0.501 32.480 32.500 -0.868 0.000 0.808 233 K HN 0.287 nan 8.250 nan 0.000 0.505 234 V N 1.778 121.570 119.914 -0.204 0.000 2.406 234 V HA 0.191 4.308 4.120 -0.005 0.000 0.272 234 V C 0.496 176.654 176.094 0.107 0.000 1.043 234 V CA -0.291 61.987 62.300 -0.036 0.000 0.915 234 V CB 1.191 33.044 31.823 0.050 0.000 0.988 234 V HN -0.019 nan 8.190 nan 0.000 0.466 235 K N 5.317 125.711 120.400 -0.009 0.000 2.348 235 K HA 0.392 4.709 4.320 -0.005 0.000 0.194 235 K C 0.492 176.824 176.600 -0.448 0.000 1.052 235 K CA 0.363 56.584 56.287 -0.110 0.000 1.004 235 K CB 0.366 32.801 32.500 -0.109 0.000 0.873 235 K HN 0.654 nan 8.250 nan 0.000 0.523 236 R N -0.001 120.267 120.500 -0.386 0.000 2.536 236 R HA 0.255 4.592 4.340 -0.005 0.000 0.269 236 R C -1.429 174.878 176.300 0.011 0.000 1.113 236 R CA -0.170 55.669 56.100 -0.434 0.000 0.948 236 R CB 2.170 32.328 30.300 -0.236 0.000 1.237 236 R HN -0.119 nan 8.270 nan 0.000 0.441 237 S N 3.706 119.474 115.700 0.115 0.000 2.733 237 S HA 0.675 5.142 4.470 -0.005 0.000 0.294 237 S C -1.548 173.413 174.600 0.601 0.000 1.149 237 S CA -0.696 57.741 58.200 0.396 0.000 1.034 237 S CB 0.575 64.041 63.200 0.444 0.000 1.015 237 S HN 0.530 nan 8.310 nan 0.000 0.486 238 W N 4.475 125.928 121.300 0.255 0.000 3.047 238 W HA 0.817 5.475 4.660 -0.004 0.000 0.341 238 W C -2.065 174.606 176.519 0.254 0.000 1.225 238 W CA -1.205 56.335 57.345 0.326 0.000 1.150 238 W CB 0.573 30.119 29.460 0.144 0.000 1.470 238 W HN 0.404 nan 8.180 nan 0.000 0.578 239 I N 2.629 123.348 120.570 0.248 0.000 2.377 239 I HA 0.205 4.373 4.170 -0.005 0.000 0.293 239 I C -0.488 175.688 176.117 0.099 0.000 0.987 239 I CA -1.135 60.160 61.300 -0.009 0.000 1.185 239 I CB 1.446 39.400 38.000 -0.077 0.000 1.341 239 I HN 0.272 nan 8.210 nan 0.000 0.455 240 L N 5.913 127.123 121.223 -0.022 0.000 2.480 240 L HA 0.112 4.449 4.340 -0.005 0.000 0.243 240 L C 1.549 178.440 176.870 0.034 0.000 1.315 240 L CA 0.377 55.262 54.840 0.075 0.000 1.231 240 L CB -0.302 41.776 42.059 0.031 0.000 1.444 240 L HN 0.703 nan 8.230 nan 0.000 0.409 241 S N -2.297 113.467 115.700 0.108 0.000 2.481 241 S HA -0.079 4.388 4.470 -0.005 0.000 0.231 241 S C 1.231 175.850 174.600 0.032 0.000 0.996 241 S CA 0.416 58.699 58.200 0.138 0.000 0.942 241 S CB -0.044 63.280 63.200 0.207 0.000 0.768 241 S HN 0.466 nan 8.310 nan 0.000 0.520 242 D N 1.430 121.840 120.400 0.015 0.000 2.347 242 D HA 0.119 4.757 4.640 -0.005 0.000 0.215 242 D C 0.029 176.288 176.300 -0.070 0.000 0.976 242 D CA 0.211 54.197 54.000 -0.023 0.000 0.884 242 D CB -0.023 40.787 40.800 0.016 0.000 0.915 242 D HN 0.261 nan 8.370 nan 0.000 0.526 243 V N 3.017 122.849 119.914 -0.136 0.000 2.427 243 V HA 0.060 4.177 4.120 -0.005 0.000 0.268 243 V C 0.590 176.539 176.094 -0.242 0.000 1.046 243 V CA -0.189 61.927 62.300 -0.307 0.000 0.970 243 V CB 0.664 32.074 31.823 -0.688 0.000 1.001 243 V HN 0.007 nan 8.190 nan 0.000 0.476 244 M N 3.094 122.631 119.600 -0.106 0.000 2.371 244 M HA 0.610 5.087 4.480 -0.005 0.000 0.301 244 M C 1.242 177.677 176.300 0.226 0.000 1.173 244 M CA 0.172 55.496 55.300 0.041 0.000 1.020 244 M CB 0.799 33.411 32.600 0.019 0.000 1.490 244 M HN 0.812 nan 8.290 nan 0.000 0.485 245 G N -0.028 108.927 108.800 0.257 0.000 2.551 245 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.186 245 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.186 245 G C 0.087 175.110 174.900 0.205 0.000 1.002 245 G CA 0.243 45.492 45.100 0.249 0.000 0.723 245 G HN 0.877 nan 8.290 nan 0.000 0.481 246 S N -0.260 115.627 115.700 0.312 0.000 2.651 246 S HA 0.517 4.985 4.470 -0.005 0.000 0.279 246 S C 0.755 175.536 174.600 0.302 0.000 1.148 246 S CA 0.737 59.096 58.200 0.265 0.000 0.837 246 S CB 1.473 64.766 63.200 0.155 0.000 1.138 246 S HN 0.325 nan 8.310 nan 0.000 0.478 247 D N 0.355 120.879 120.400 0.206 0.000 2.310 247 D HA -0.039 4.598 4.640 -0.005 0.000 0.212 247 D C 0.416 176.803 176.300 0.145 0.000 0.965 247 D CA 1.200 55.140 54.000 -0.100 0.000 0.879 247 D CB -0.471 40.039 40.800 -0.483 0.000 0.921 247 D HN 0.549 nan 8.370 nan 0.000 0.510 248 H N -0.525 118.773 119.070 0.380 0.000 2.525 248 H HA 0.427 4.980 4.556 -0.005 0.000 0.340 248 H C 0.260 175.916 175.328 0.547 0.000 1.168 248 H CA -0.883 55.432 56.048 0.445 0.000 1.247 248 H CB 1.909 31.896 29.762 0.375 0.000 1.568 248 H HN 0.212 nan 8.280 nan 0.000 0.536 249 C N 1.021 120.635 119.300 0.524 0.000 2.407 249 C HA 0.601 5.058 4.460 -0.005 0.000 0.366 249 C C -2.542 172.426 174.990 -0.037 0.000 1.213 249 C CA -2.469 56.676 59.018 0.212 0.000 2.011 249 C CB 1.604 29.471 27.740 0.211 0.000 2.306 249 C HN 0.468 nan 8.230 nan 0.000 0.527 250 P HA 0.440 nan 4.420 nan 0.000 0.274 250 P C -0.507 176.708 177.300 -0.141 0.000 1.231 250 P CA -0.089 62.782 63.100 -0.381 0.000 0.790 250 P CB 0.355 31.710 31.700 -0.575 0.000 0.951 251 I N -1.702 118.849 120.570 -0.032 0.000 2.797 251 I HA 0.908 5.075 4.170 -0.005 0.000 0.307 251 I C -0.107 175.955 176.117 -0.091 0.000 1.033 251 I CA -1.033 60.222 61.300 -0.076 0.000 1.071 251 I CB 2.420 40.444 38.000 0.040 0.000 1.255 251 I HN 0.301 nan 8.210 nan 0.000 0.445 252 G N 3.615 112.028 108.800 -0.644 0.000 2.533 252 G HA2 0.716 4.673 3.960 -0.005 0.000 0.304 252 G HA3 0.716 4.673 3.960 -0.005 0.000 0.304 252 G C -1.931 172.350 174.900 -1.033 0.000 1.263 252 G CA -0.703 43.707 45.100 -1.150 0.000 0.964 252 G HN 0.614 nan 8.290 nan 0.000 0.479 253 L N 0.060 120.787 121.223 -0.828 0.000 2.436 253 L HA 0.575 4.912 4.340 -0.005 0.000 0.268 253 L C -0.605 176.226 176.870 -0.065 0.000 0.974 253 L CA -0.476 54.037 54.840 -0.546 0.000 0.826 253 L CB 2.272 43.592 42.059 -1.232 0.000 1.291 253 L HN 0.596 nan 8.230 nan 0.000 0.406 254 E N 5.124 125.392 120.200 0.114 0.000 2.171 254 E HA 0.594 4.941 4.350 -0.005 0.000 0.271 254 E C -1.078 175.500 176.600 -0.036 0.000 0.916 254 E CA -0.621 55.809 56.400 0.049 0.000 0.774 254 E CB 2.221 31.944 29.700 0.039 0.000 1.128 254 E HN 0.593 nan 8.360 nan 0.000 0.403 255 I N -1.147 119.396 120.570 -0.045 0.000 2.740 255 I HA 0.535 4.702 4.170 -0.005 0.000 0.303 255 I C -0.415 175.681 176.117 -0.036 0.000 1.044 255 I CA -0.848 60.408 61.300 -0.073 0.000 1.064 255 I CB 2.064 40.006 38.000 -0.098 0.000 1.249 255 I HN 0.267 nan 8.210 nan 0.000 0.433 256 E N 4.076 124.243 120.200 -0.055 0.000 2.155 256 E HA 0.435 4.782 4.350 -0.005 0.000 0.264 256 E C -1.257 175.347 176.600 0.006 0.000 0.886 256 E CA -0.747 55.643 56.400 -0.017 0.000 0.752 256 E CB 2.137 31.821 29.700 -0.028 0.000 1.133 256 E HN 0.411 nan 8.360 nan 0.000 0.414 257 L N 0.000 121.263 121.223 0.066 0.000 2.949 257 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 257 L CA 0.000 54.911 54.840 0.118 0.000 0.813 257 L CB 0.000 42.179 42.059 0.199 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502