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 1b9v_1_A DATA FIRST_RESID 77 DATA SEQUENCE EPEWTYPRLS cQGSTFQKAL LISPHRFGEI KGNSAPLIIR EPFVAcGPKE DATA SEQUENCE cRHFALTHYA AQPGGYYNGT RKDRNKLRHL VSVKLGKIPT VENSIFHMAA DATA SEQUENCE WSGSAcHDGR EWTYIGVDGP DNDALVKIKY GEAYTDTYHS YAHNILRTQE DATA SEQUENCE SAcNcIGGDc YLMITDGSAS GISKCRFLKI REGRIIKEIL PTGRVEHTEE DATA SEQUENCE cTcGFASNKT IEcAcRDNSY TAKRPFVKLN VETDTAEIRL McTKTYLDTP DATA SEQUENCE RPDDGSIAGP cESNGDKWLG GIKGGFVHQR MASKIGRWYS RTMSKTNRMG DATA SEQUENCE MELYVRYDGD PWTDSDALTL SGVMVSIEEP GWYSFGFEIK DKKcDVPcIG DATA SEQUENCE IEMVHDGGKD TWHSAATAIY cLMGSGQLLW DTVTGVDMAL 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 77 E HA 0.000 nan 4.350 nan 0.000 0.291 77 E C 0.000 176.473 176.600 -0.212 0.000 1.382 77 E CA 0.000 56.294 56.400 -0.176 0.000 0.976 77 E CB 0.000 29.592 29.700 -0.180 0.000 0.812 78 P HA -0.023 nan 4.420 nan 0.000 0.264 78 P C -0.516 176.628 177.300 -0.260 0.000 1.236 78 P CA -0.007 62.992 63.100 -0.169 0.000 0.811 78 P CB 0.068 31.700 31.700 -0.114 0.000 0.840 79 E N 2.298 122.380 120.200 -0.197 0.000 2.680 79 E HA -0.181 4.170 4.350 0.002 0.000 0.278 79 E C -0.783 175.726 176.600 -0.150 0.000 1.018 79 E CA 0.095 56.386 56.400 -0.182 0.000 0.991 79 E CB 0.128 29.824 29.700 -0.008 0.000 1.006 79 E HN 0.362 nan 8.360 nan 0.000 0.464 80 W N 1.086 122.384 121.300 -0.003 0.000 2.150 80 W HA 0.164 4.825 4.660 0.001 0.000 0.341 80 W C 0.585 177.001 176.519 -0.172 0.000 1.276 80 W CA -0.694 56.580 57.345 -0.118 0.000 1.238 80 W CB 0.740 30.061 29.460 -0.232 0.000 1.128 80 W HN 0.315 nan 8.180 nan 0.000 0.581 81 T N 1.978 116.579 114.554 0.077 0.000 2.907 81 T HA 0.180 4.531 4.350 0.002 0.000 0.298 81 T C -1.147 173.388 174.700 -0.276 0.000 1.017 81 T CA 0.332 62.418 62.100 -0.023 0.000 1.118 81 T CB 0.096 68.974 68.868 0.016 0.000 0.948 81 T HN 0.137 nan 8.240 nan 0.000 0.531 82 Y N 2.270 122.538 120.300 -0.053 0.000 2.534 82 Y HA 0.380 4.931 4.550 0.001 0.000 0.345 82 Y C -2.166 173.600 175.900 -0.224 0.000 1.031 82 Y CA -2.469 55.528 58.100 -0.171 0.000 1.022 82 Y CB 1.771 40.171 38.460 -0.100 0.000 1.292 82 Y HN 0.445 nan 8.280 nan 0.000 0.459 83 P HA 0.298 nan 4.420 nan 0.000 0.271 83 P C -0.681 176.590 177.300 -0.047 0.000 1.216 83 P CA -0.100 62.893 63.100 -0.179 0.000 0.771 83 P CB 1.335 32.838 31.700 -0.328 0.000 0.864 84 R N 1.223 121.720 120.500 -0.006 0.000 2.981 84 R HA 0.596 4.937 4.340 0.002 0.000 0.228 84 R C -0.005 176.304 176.300 0.015 0.000 1.421 84 R CA -1.151 54.952 56.100 0.005 0.000 1.073 84 R CB 0.502 30.811 30.300 0.015 0.000 1.568 84 R HN 0.369 nan 8.270 nan 0.000 0.514 85 L N 1.111 122.344 121.223 0.016 0.000 2.371 85 L HA 0.251 4.592 4.340 0.002 0.000 0.272 85 L C -0.077 176.814 176.870 0.035 0.000 1.124 85 L CA -0.146 54.711 54.840 0.028 0.000 0.816 85 L CB 1.545 43.618 42.059 0.023 0.000 1.129 85 L HN 0.669 nan 8.230 nan 0.000 0.448 86 S N 0.848 116.579 115.700 0.052 0.000 2.576 86 S HA 0.086 4.557 4.470 0.002 0.000 0.272 86 S C -0.072 174.550 174.600 0.037 0.000 1.352 86 S CA -0.880 57.349 58.200 0.049 0.000 1.021 86 S CB 0.599 63.847 63.200 0.079 0.000 0.887 86 S HN 0.584 nan 8.310 nan 0.000 0.542 87 c N 2.582 121.191 118.600 0.015 0.000 2.605 87 c HA 0.251 4.822 4.570 0.002 0.000 0.404 87 c C 0.953 175.056 174.090 0.022 0.000 1.284 87 c CA -0.766 55.568 56.329 0.008 0.000 2.199 87 c CB -0.057 42.444 42.510 -0.015 0.000 2.647 87 c HN 0.661 nan 8.230 nan 0.000 0.604 88 Q N 0.953 120.768 119.800 0.024 0.000 2.304 88 Q HA 0.430 4.771 4.340 0.002 0.000 0.301 88 Q C 0.386 176.407 176.000 0.035 0.000 1.063 88 Q CA 1.226 57.051 55.803 0.036 0.000 0.947 88 Q CB 0.683 29.436 28.738 0.025 0.000 1.201 88 Q HN 1.105 nan 8.270 nan 0.000 0.389 89 G N -0.005 108.835 108.800 0.068 0.000 2.325 89 G HA2 0.285 4.246 3.960 0.002 0.000 0.297 89 G HA3 0.285 4.246 3.960 0.002 0.000 0.297 89 G C -0.772 174.222 174.900 0.157 0.000 1.448 89 G CA 0.003 45.147 45.100 0.074 0.000 0.838 89 G HN 0.583 nan 8.290 nan 0.000 0.579 90 S N -1.816 113.995 115.700 0.185 0.000 3.067 90 S HA 0.623 5.094 4.470 0.002 0.000 0.253 90 S C 0.057 174.891 174.600 0.390 0.000 0.942 90 S CA 0.759 59.139 58.200 0.301 0.000 1.197 90 S CB 0.667 63.982 63.200 0.191 0.000 1.143 90 S HN 1.804 nan 8.310 nan 0.000 0.638 91 T N 0.455 115.199 114.554 0.316 0.000 2.775 91 T HA 0.613 4.964 4.350 0.002 0.000 0.320 91 T C -2.221 172.628 174.700 0.248 0.000 1.597 91 T CA -0.354 61.954 62.100 0.347 0.000 1.022 91 T CB 0.787 69.806 68.868 0.252 0.000 1.485 91 T HN 0.072 nan 8.240 nan 0.000 0.494 92 F N 2.450 122.336 119.950 -0.107 0.000 2.425 92 F HA 0.724 5.252 4.527 0.001 0.000 0.331 92 F C 0.571 176.401 175.800 0.051 0.000 1.085 92 F CA -0.539 57.387 58.000 -0.124 0.000 1.028 92 F CB 1.827 40.717 39.000 -0.184 0.000 1.177 92 F HN 0.384 nan 8.300 nan 0.000 0.487 93 Q N 1.111 120.981 119.800 0.118 0.000 2.416 93 Q HA 0.233 4.574 4.340 0.002 0.000 0.281 93 Q C -1.023 174.851 176.000 -0.209 0.000 1.067 93 Q CA -1.238 54.611 55.803 0.075 0.000 0.809 93 Q CB 2.808 31.543 28.738 -0.004 0.000 1.418 93 Q HN 0.542 nan 8.270 nan 0.000 0.411 94 K N 0.661 120.806 120.400 -0.425 0.000 2.466 94 K HA 0.121 4.442 4.320 0.002 0.000 0.278 94 K C 0.188 176.512 176.600 -0.460 0.000 1.048 94 K CA 0.556 56.270 56.287 -0.955 0.000 1.088 94 K CB 0.329 32.576 32.500 -0.422 0.000 0.884 94 K HN 0.723 nan 8.250 nan 0.000 0.478 95 A N 4.764 127.316 122.820 -0.447 0.000 2.051 95 A HA 0.248 4.569 4.320 0.002 0.000 0.218 95 A C -0.308 177.206 177.584 -0.117 0.000 1.575 95 A CA 0.139 52.054 52.037 -0.203 0.000 0.700 95 A CB 0.105 19.015 19.000 -0.151 0.000 1.245 95 A HN 0.589 nan 8.150 nan 0.000 0.536 96 L N -1.148 120.026 121.223 -0.082 0.000 2.434 96 L HA 0.758 5.099 4.340 0.002 0.000 0.260 96 L C -1.620 175.253 176.870 0.005 0.000 0.983 96 L CA -0.636 54.191 54.840 -0.021 0.000 0.820 96 L CB 2.223 44.288 42.059 0.010 0.000 1.361 96 L HN 0.418 nan 8.230 nan 0.000 0.410 97 L N 4.684 125.921 121.223 0.025 0.000 2.409 97 L HA 0.669 5.010 4.340 0.002 0.000 0.272 97 L C -1.630 175.285 176.870 0.076 0.000 0.980 97 L CA -0.301 54.571 54.840 0.052 0.000 0.826 97 L CB 1.692 43.774 42.059 0.039 0.000 1.268 97 L HN 0.438 nan 8.230 nan 0.000 0.407 98 I N 4.075 124.709 120.570 0.106 0.000 2.347 98 I HA 0.275 4.446 4.170 0.002 0.000 0.283 98 I C 0.205 176.422 176.117 0.166 0.000 1.058 98 I CA -0.002 61.387 61.300 0.148 0.000 1.202 98 I CB 0.747 38.875 38.000 0.214 0.000 1.386 98 I HN 0.669 nan 8.210 nan 0.000 0.475 99 S N 8.600 124.379 115.700 0.132 0.000 2.468 99 S HA 0.343 4.814 4.470 0.002 0.000 0.190 99 S C -1.004 173.639 174.600 0.072 0.000 1.445 99 S CA -1.337 56.940 58.200 0.127 0.000 1.084 99 S CB 0.464 63.700 63.200 0.060 0.000 1.175 99 S HN 0.379 nan 8.310 nan 0.000 0.484 100 P HA -0.147 nan 4.420 nan 0.000 0.219 100 P C 0.667 177.852 177.300 -0.193 0.000 1.146 100 P CA 1.201 64.304 63.100 0.005 0.000 0.808 100 P CB -0.111 31.525 31.700 -0.107 0.000 0.779 101 H N -1.029 118.005 119.070 -0.059 0.000 2.543 101 H HA 0.178 4.735 4.556 0.001 0.000 0.269 101 H C 1.703 176.883 175.328 -0.247 0.000 1.005 101 H CA 0.187 56.111 56.048 -0.207 0.000 1.146 101 H CB 0.100 29.672 29.762 -0.316 0.000 1.353 101 H HN 0.026 nan 8.280 nan 0.000 0.595 102 R N 0.098 120.409 120.500 -0.315 0.000 2.299 102 R HA 0.001 4.342 4.340 0.002 0.000 0.197 102 R C 0.202 176.088 176.300 -0.690 0.000 0.971 102 R CA 0.297 56.080 56.100 -0.529 0.000 1.030 102 R CB -0.001 29.842 30.300 -0.762 0.000 0.932 102 R HN 0.234 nan 8.270 nan 0.000 0.477 103 F N -2.160 117.740 119.950 -0.084 0.000 2.729 103 F HA 0.324 4.852 4.527 0.001 0.000 0.315 103 F C 1.637 177.361 175.800 -0.126 0.000 1.102 103 F CA -0.413 57.530 58.000 -0.095 0.000 1.204 103 F CB 0.494 39.433 39.000 -0.102 0.000 1.052 103 F HN -0.126 nan 8.300 nan 0.000 0.551 104 G N 0.027 108.799 108.800 -0.046 0.000 3.448 104 G HA2 0.149 4.109 3.960 0.002 0.000 0.261 104 G HA3 0.149 4.109 3.960 0.002 0.000 0.261 104 G C 0.118 174.969 174.900 -0.081 0.000 1.173 104 G CA -0.217 44.819 45.100 -0.107 0.000 0.835 104 G HN 0.153 nan 8.290 nan 0.000 0.534 105 E N -0.380 119.803 120.200 -0.028 0.000 2.436 105 E HA 0.124 4.475 4.350 0.002 0.000 0.262 105 E C 1.209 177.808 176.600 -0.002 0.000 1.063 105 E CA -0.147 56.248 56.400 -0.009 0.000 0.944 105 E CB 1.332 31.037 29.700 0.009 0.000 0.950 105 E HN 0.117 nan 8.360 nan 0.000 0.444 106 I N 1.656 122.234 120.570 0.012 0.000 2.614 106 I HA -0.247 3.924 4.170 0.002 0.000 0.258 106 I C 1.841 177.965 176.117 0.012 0.000 1.189 106 I CA 1.247 62.558 61.300 0.018 0.000 1.462 106 I CB -0.162 37.859 38.000 0.034 0.000 1.092 106 I HN 0.492 nan 8.210 nan 0.000 0.442 107 K N 0.341 120.749 120.400 0.014 0.000 2.374 107 K HA 0.238 4.559 4.320 0.002 0.000 0.196 107 K C 0.891 177.499 176.600 0.013 0.000 1.023 107 K CA -0.002 56.292 56.287 0.012 0.000 1.103 107 K CB 0.225 32.734 32.500 0.015 0.000 0.848 107 K HN 0.133 nan 8.250 nan 0.000 0.528 108 G N 0.753 109.562 108.800 0.015 0.000 2.557 108 G HA2 0.161 4.122 3.960 0.002 0.000 0.302 108 G HA3 0.161 4.122 3.960 0.002 0.000 0.302 108 G C -0.306 174.597 174.900 0.006 0.000 1.311 108 G CA -0.833 44.280 45.100 0.022 0.000 1.030 108 G HN 0.172 nan 8.290 nan 0.000 0.509 109 N N -0.418 118.282 118.700 0.001 0.000 2.365 109 N HA 0.215 4.956 4.740 0.002 0.000 0.257 109 N C -0.341 175.149 175.510 -0.034 0.000 1.287 109 N CA -0.126 52.913 53.050 -0.018 0.000 0.882 109 N CB 1.176 39.650 38.487 -0.023 0.000 1.250 109 N HN 0.215 nan 8.380 nan 0.000 0.507 110 S N 0.103 115.787 115.700 -0.028 0.000 2.681 110 S HA 0.743 5.214 4.470 0.002 0.000 0.299 110 S C 0.014 174.583 174.600 -0.052 0.000 1.113 110 S CA -0.638 57.531 58.200 -0.052 0.000 1.013 110 S CB 2.205 65.378 63.200 -0.045 0.000 1.076 110 S HN 0.240 nan 8.310 nan 0.000 0.534 111 A N 2.933 125.712 122.820 -0.069 0.000 3.258 111 A HA 0.500 4.820 4.320 0.002 0.000 0.318 111 A C -2.852 174.678 177.584 -0.090 0.000 0.990 111 A CA -1.418 50.581 52.037 -0.064 0.000 0.885 111 A CB 0.085 19.059 19.000 -0.043 0.000 1.090 111 A HN 0.463 nan 8.150 nan 0.000 0.479 112 P HA 0.253 nan 4.420 nan 0.000 0.276 112 P C -0.050 177.145 177.300 -0.174 0.000 1.243 112 P CA 0.105 63.076 63.100 -0.216 0.000 0.768 112 P CB 0.960 32.422 31.700 -0.396 0.000 0.856 113 L N 3.879 125.035 121.223 -0.112 0.000 2.483 113 L HA 0.159 4.500 4.340 0.002 0.000 0.276 113 L C 1.168 178.086 176.870 0.080 0.000 1.213 113 L CA -0.158 54.667 54.840 -0.025 0.000 0.843 113 L CB 0.015 42.023 42.059 -0.084 0.000 1.107 113 L HN 0.270 nan 8.230 nan 0.000 0.487 114 I N 4.933 125.612 120.570 0.180 0.000 2.312 114 I HA 0.204 4.375 4.170 0.002 0.000 0.291 114 I C 0.158 176.427 176.117 0.253 0.000 1.031 114 I CA -0.078 61.393 61.300 0.285 0.000 1.293 114 I CB 0.940 39.128 38.000 0.314 0.000 1.403 114 I HN 0.448 nan 8.210 nan 0.000 0.484 115 I N 5.771 126.483 120.570 0.237 0.000 3.516 115 I HA 0.712 4.883 4.170 0.002 0.000 0.307 115 I C -0.995 175.227 176.117 0.174 0.000 1.157 115 I CA -0.929 60.489 61.300 0.197 0.000 0.983 115 I CB 2.311 40.360 38.000 0.082 0.000 1.351 115 I HN 0.538 nan 8.210 nan 0.000 0.484 116 R N 0.186 120.775 120.500 0.148 0.000 2.774 116 R HA 0.235 4.576 4.340 0.002 0.000 0.279 116 R C -1.305 175.060 176.300 0.108 0.000 1.022 116 R CA -0.502 55.654 56.100 0.094 0.000 0.855 116 R CB 1.097 31.467 30.300 0.118 0.000 1.279 116 R HN 0.795 nan 8.270 nan 0.000 0.485 117 E N 0.022 120.262 120.200 0.067 0.000 2.230 117 E HA -0.155 4.195 4.350 0.002 0.000 0.206 117 E C -2.476 174.276 176.600 0.254 0.000 1.309 117 E CA 0.639 57.132 56.400 0.155 0.000 0.697 117 E CB -0.983 28.826 29.700 0.183 0.000 1.146 117 E HN 0.273 nan 8.360 nan 0.000 0.363 118 P HA 0.544 nan 4.420 nan 0.000 0.278 118 P C -0.350 176.959 177.300 0.015 0.000 1.258 118 P CA -0.415 62.789 63.100 0.174 0.000 0.811 118 P CB 0.697 32.572 31.700 0.291 0.000 1.063 119 F N -2.062 117.716 119.950 -0.286 0.000 2.842 119 F HA 0.612 5.140 4.527 0.002 0.000 0.319 119 F C -2.187 173.440 175.800 -0.289 0.000 1.159 119 F CA -1.198 56.195 58.000 -1.012 0.000 0.902 119 F CB 0.396 38.893 39.000 -0.839 0.000 1.311 119 F HN 0.075 nan 8.300 nan 0.000 0.453 120 V N 1.246 121.120 119.914 -0.066 0.000 2.769 120 V HA 0.968 5.088 4.120 0.002 0.000 0.312 120 V C -0.482 175.729 176.094 0.195 0.000 1.061 120 V CA -0.423 61.826 62.300 -0.085 0.000 0.931 120 V CB 1.326 32.698 31.823 -0.751 0.000 1.010 120 V HN 1.331 nan 8.190 nan 0.000 0.433 121 A N 2.258 125.292 122.820 0.357 0.000 2.449 121 A HA 0.825 5.146 4.320 0.002 0.000 0.302 121 A C -0.936 176.953 177.584 0.508 0.000 1.048 121 A CA -0.399 51.943 52.037 0.508 0.000 0.708 121 A CB 1.619 21.042 19.000 0.705 0.000 1.274 121 A HN 0.858 nan 8.150 nan 0.000 0.410 122 c N 0.880 119.666 118.600 0.311 0.000 2.561 122 c HA 0.922 5.493 4.570 0.002 0.000 0.319 122 c C 1.068 175.141 174.090 -0.030 0.000 1.198 122 c CA -0.119 56.324 56.329 0.190 0.000 1.665 122 c CB 1.344 43.962 42.510 0.181 0.000 2.258 122 c HN 1.194 nan 8.230 nan 0.000 0.493 123 G N 1.331 110.028 108.800 -0.172 0.000 2.753 123 G HA2 0.588 4.549 3.960 0.002 0.000 0.285 123 G HA3 0.588 4.549 3.960 0.002 0.000 0.285 123 G C -2.057 172.681 174.900 -0.270 0.000 1.344 123 G CA -0.720 44.080 45.100 -0.500 0.000 1.050 123 G HN 0.435 nan 8.290 nan 0.000 0.532 124 P HA 0.051 nan 4.420 nan 0.000 0.218 124 P C 1.195 178.438 177.300 -0.096 0.000 1.149 124 P CA 1.109 64.131 63.100 -0.130 0.000 0.817 124 P CB 0.328 31.968 31.700 -0.101 0.000 0.785 125 K N -1.451 118.873 120.400 -0.126 0.000 2.380 125 K HA 0.208 4.529 4.320 0.002 0.000 0.198 125 K C 0.389 176.976 176.600 -0.022 0.000 1.070 125 K CA 0.092 56.344 56.287 -0.058 0.000 1.040 125 K CB 0.809 33.280 32.500 -0.048 0.000 0.903 125 K HN 0.151 nan 8.250 nan 0.000 0.549 126 E N -0.995 119.195 120.200 -0.015 0.000 2.388 126 E HA 0.225 4.576 4.350 0.002 0.000 0.280 126 E C -1.416 175.254 176.600 0.118 0.000 1.019 126 E CA -0.718 55.714 56.400 0.054 0.000 0.806 126 E CB 1.289 31.037 29.700 0.080 0.000 1.246 126 E HN -0.050 nan 8.360 nan 0.000 0.443 127 c N 2.475 121.146 118.600 0.117 0.000 2.382 127 c HA 0.644 5.215 4.570 0.002 0.000 0.327 127 c C -0.159 173.997 174.090 0.110 0.000 1.250 127 c CA -0.593 55.825 56.329 0.148 0.000 1.707 127 c CB 0.462 43.016 42.510 0.074 0.000 2.272 127 c HN 0.486 nan 8.230 nan 0.000 0.506 128 R N 1.141 121.733 120.500 0.152 0.000 2.637 128 R HA 0.383 4.724 4.340 0.002 0.000 0.291 128 R C -0.680 175.472 176.300 -0.246 0.000 0.963 128 R CA -0.524 55.476 56.100 -0.167 0.000 0.901 128 R CB 1.582 31.562 30.300 -0.533 0.000 1.160 128 R HN 0.851 nan 8.270 nan 0.000 0.457 129 H N 3.053 121.823 119.070 -0.501 0.000 2.623 129 H HA 0.297 4.854 4.556 0.001 0.000 0.299 129 H C -0.901 174.044 175.328 -0.638 0.000 1.052 129 H CA -0.522 55.276 56.048 -0.416 0.000 1.231 129 H CB 0.363 29.978 29.762 -0.246 0.000 1.389 129 H HN 0.304 nan 8.280 nan 0.000 0.469 130 F N 3.034 122.702 119.950 -0.470 0.000 2.408 130 F HA 0.682 5.210 4.527 0.002 0.000 0.325 130 F C 0.373 175.835 175.800 -0.563 0.000 1.082 130 F CA -0.117 57.472 58.000 -0.685 0.000 1.032 130 F CB 1.778 40.056 39.000 -1.203 0.000 1.259 130 F HN 0.641 nan 8.300 nan 0.000 0.503 131 A N 0.763 123.486 122.820 -0.162 0.000 2.515 131 A HA 0.695 5.016 4.320 0.002 0.000 0.292 131 A C -2.412 175.188 177.584 0.025 0.000 1.065 131 A CA -0.656 51.352 52.037 -0.049 0.000 0.641 131 A CB 0.887 19.816 19.000 -0.118 0.000 1.306 131 A HN 0.488 nan 8.150 nan 0.000 0.441 132 L N 1.470 122.742 121.223 0.082 0.000 2.313 132 L HA 0.543 4.884 4.340 0.002 0.000 0.273 132 L C 0.733 177.665 176.870 0.102 0.000 1.028 132 L CA 0.194 55.094 54.840 0.101 0.000 0.871 132 L CB 0.817 42.964 42.059 0.146 0.000 1.242 132 L HN 0.836 nan 8.230 nan 0.000 0.434 133 T N 0.743 115.328 114.554 0.052 0.000 2.899 133 T HA 0.137 4.488 4.350 0.002 0.000 0.295 133 T C 0.727 175.538 174.700 0.184 0.000 1.033 133 T CA 0.061 62.219 62.100 0.096 0.000 1.084 133 T CB 0.394 69.226 68.868 -0.060 0.000 0.979 133 T HN 0.584 nan 8.240 nan 0.000 0.532 134 H N 2.734 121.923 119.070 0.198 0.000 2.567 134 H HA 0.246 4.803 4.556 0.002 0.000 0.294 134 H C -0.302 175.219 175.328 0.322 0.000 1.050 134 H CA 0.007 56.208 56.048 0.254 0.000 1.168 134 H CB -0.617 29.285 29.762 0.234 0.000 1.422 134 H HN 0.788 nan 8.280 nan 0.000 0.562 135 Y N -0.903 119.543 120.300 0.244 0.000 3.825 135 Y HA -0.320 4.231 4.550 0.001 0.000 0.221 135 Y C -0.025 175.959 175.900 0.140 0.000 1.195 135 Y CA 0.351 58.572 58.100 0.201 0.000 1.699 135 Y CB -1.485 37.046 38.460 0.119 0.000 1.531 135 Y HN 0.403 nan 8.280 nan 0.000 0.640 136 A N -0.603 122.387 122.820 0.283 0.000 2.532 136 A HA 1.026 5.347 4.320 0.002 0.000 0.290 136 A C -0.719 176.999 177.584 0.223 0.000 1.143 136 A CA -0.168 52.034 52.037 0.276 0.000 0.728 136 A CB 1.416 20.632 19.000 0.361 0.000 1.317 136 A HN 1.091 nan 8.150 nan 0.000 0.414 137 A N -0.337 122.607 122.820 0.206 0.000 2.532 137 A HA 0.804 5.125 4.320 0.002 0.000 0.290 137 A C -1.046 176.638 177.584 0.167 0.000 1.143 137 A CA -0.498 51.622 52.037 0.139 0.000 0.728 137 A CB 1.536 20.572 19.000 0.060 0.000 1.317 137 A HN 0.817 nan 8.150 nan 0.000 0.414 138 Q N 0.821 120.652 119.800 0.052 0.000 2.331 138 Q HA 0.497 4.838 4.340 0.002 0.000 0.267 138 Q C -2.744 173.218 176.000 -0.064 0.000 1.006 138 Q CA -2.086 53.712 55.803 -0.010 0.000 0.818 138 Q CB 2.352 30.873 28.738 -0.362 0.000 1.276 138 Q HN 0.518 nan 8.270 nan 0.000 0.450 139 P HA 0.378 nan 4.420 nan 0.000 0.284 139 P C -0.679 176.619 177.300 -0.004 0.000 1.253 139 P CA 0.041 63.182 63.100 0.069 0.000 0.800 139 P CB 1.609 33.330 31.700 0.035 0.000 0.961 140 G N 0.166 108.863 108.800 -0.171 0.000 2.870 140 G HA2 0.547 4.508 3.960 0.002 0.000 0.299 140 G HA3 0.547 4.508 3.960 0.002 0.000 0.299 140 G C -0.168 174.363 174.900 -0.615 0.000 1.324 140 G CA -0.388 44.531 45.100 -0.303 0.000 0.808 140 G HN 0.449 nan 8.290 nan 0.000 0.535 141 G N -1.640 106.814 108.800 -0.577 0.000 3.441 141 G HA2 0.337 4.298 3.960 0.002 0.000 0.263 141 G HA3 0.337 4.298 3.960 0.002 0.000 0.263 141 G C -0.385 174.056 174.900 -0.764 0.000 1.014 141 G CA 0.076 44.765 45.100 -0.685 0.000 0.833 141 G HN 0.315 nan 8.290 nan 0.000 0.514 142 Y N 0.534 120.693 120.300 -0.235 0.000 2.685 142 Y HA 0.383 4.934 4.550 0.002 0.000 0.339 142 Y C 1.019 176.975 175.900 0.093 0.000 0.961 142 Y CA -1.412 56.666 58.100 -0.037 0.000 1.330 142 Y CB 0.038 38.525 38.460 0.045 0.000 1.269 142 Y HN 0.094 nan 8.280 nan 0.000 0.566 143 Y N -0.534 119.866 120.300 0.166 0.000 2.263 143 Y HA -0.115 4.436 4.550 0.001 0.000 0.292 143 Y C 1.338 177.315 175.900 0.128 0.000 1.130 143 Y CA 0.046 58.248 58.100 0.170 0.000 1.179 143 Y CB -0.455 38.111 38.460 0.176 0.000 0.998 143 Y HN 0.258 nan 8.280 nan 0.000 0.532 144 N N 0.056 118.909 118.700 0.256 0.000 2.411 144 N HA 0.132 4.873 4.740 0.002 0.000 0.265 144 N C 1.003 176.609 175.510 0.159 0.000 1.266 144 N CA 1.092 54.239 53.050 0.163 0.000 0.889 144 N CB 0.140 38.699 38.487 0.120 0.000 1.069 144 N HN 0.580 nan 8.380 nan 0.000 0.476 145 G N 1.813 110.678 108.800 0.109 0.000 2.238 145 G HA2 -0.307 3.654 3.960 0.002 0.000 0.217 145 G HA3 -0.307 3.654 3.960 0.002 0.000 0.217 145 G C 0.886 175.834 174.900 0.080 0.000 0.996 145 G CA 0.399 45.571 45.100 0.119 0.000 0.632 145 G HN 0.674 nan 8.290 nan 0.000 0.503 146 T N -1.185 113.350 114.554 -0.031 0.000 3.051 146 T HA 0.146 4.497 4.350 0.002 0.000 0.269 146 T C 2.040 176.448 174.700 -0.486 0.000 1.127 146 T CA 1.343 63.167 62.100 -0.460 0.000 1.107 146 T CB -0.025 68.772 68.868 -0.118 0.000 0.898 146 T HN 0.288 nan 8.240 nan 0.000 0.517 147 R N 0.658 121.017 120.500 -0.235 0.000 2.127 147 R HA 0.250 4.591 4.340 0.002 0.000 0.217 147 R C 1.127 177.362 176.300 -0.107 0.000 1.074 147 R CA 0.320 56.237 56.100 -0.304 0.000 0.991 147 R CB -0.204 29.926 30.300 -0.282 0.000 0.895 147 R HN 0.288 nan 8.270 nan 0.000 0.450 148 K N 1.643 122.058 120.400 0.024 0.000 2.319 148 K HA -0.037 4.284 4.320 0.002 0.000 0.265 148 K C 0.218 176.957 176.600 0.232 0.000 1.000 148 K CA 0.418 56.765 56.287 0.100 0.000 0.943 148 K CB 0.622 33.182 32.500 0.101 0.000 0.950 148 K HN 0.009 nan 8.250 nan 0.000 0.485 149 D N 1.971 122.450 120.400 0.131 0.000 2.389 149 D HA 0.051 4.692 4.640 0.002 0.000 0.206 149 D C 0.039 176.365 176.300 0.043 0.000 1.055 149 D CA 0.409 54.496 54.000 0.145 0.000 0.856 149 D CB 0.774 41.641 40.800 0.112 0.000 0.957 149 D HN 0.258 nan 8.370 nan 0.000 0.509 150 R N 0.850 121.298 120.500 -0.086 0.000 2.621 150 R HA 0.455 4.795 4.340 0.002 0.000 0.284 150 R C -0.945 175.244 176.300 -0.186 0.000 0.998 150 R CA -0.696 55.219 56.100 -0.308 0.000 0.895 150 R CB 1.902 31.693 30.300 -0.848 0.000 1.195 150 R HN 0.022 nan 8.270 nan 0.000 0.450 151 N N -0.514 118.139 118.700 -0.078 0.000 3.501 151 N HA 0.018 4.759 4.740 0.002 0.000 0.235 151 N C -0.900 174.690 175.510 0.134 0.000 1.442 151 N CA -1.003 52.059 53.050 0.021 0.000 0.872 151 N CB 0.611 39.127 38.487 0.049 0.000 1.414 151 N HN 0.359 nan 8.380 nan 0.000 0.485 152 K N -0.344 120.117 120.400 0.102 0.000 2.551 152 K HA 0.179 4.499 4.320 0.002 0.000 0.192 152 K C 0.245 176.902 176.600 0.095 0.000 1.027 152 K CA 0.237 56.587 56.287 0.104 0.000 1.059 152 K CB -0.066 32.470 32.500 0.060 0.000 0.831 152 K HN 0.260 nan 8.250 nan 0.000 0.508 153 L N 0.480 121.772 121.223 0.116 0.000 2.500 153 L HA 0.125 4.466 4.340 0.002 0.000 0.219 153 L C 0.593 177.693 176.870 0.383 0.000 1.057 153 L CA 0.638 55.569 54.840 0.152 0.000 0.854 153 L CB -0.011 42.100 42.059 0.087 0.000 1.078 153 L HN 0.009 nan 8.230 nan 0.000 0.480 154 R N 0.236 120.874 120.500 0.230 0.000 2.583 154 R HA 0.070 4.411 4.340 0.002 0.000 0.274 154 R C -0.732 175.739 176.300 0.285 0.000 0.998 154 R CA 0.548 56.768 56.100 0.200 0.000 1.081 154 R CB 0.055 30.389 30.300 0.056 0.000 0.940 154 R HN 0.197 nan 8.270 nan 0.000 0.413 155 H N 0.227 119.413 119.070 0.193 0.000 2.895 155 H HA 0.282 4.839 4.556 0.002 0.000 0.373 155 H C -1.092 174.273 175.328 0.061 0.000 1.174 155 H CA -0.784 55.377 56.048 0.188 0.000 1.144 155 H CB 1.505 31.489 29.762 0.370 0.000 1.793 155 H HN 0.299 nan 8.280 nan 0.000 0.551 156 L N 3.753 125.079 121.223 0.172 0.000 2.281 156 L HA 0.532 4.873 4.340 0.002 0.000 0.285 156 L C -0.715 176.222 176.870 0.112 0.000 1.074 156 L CA -0.273 54.654 54.840 0.145 0.000 0.817 156 L CB 0.031 42.200 42.059 0.183 0.000 1.168 156 L HN 0.509 nan 8.230 nan 0.000 0.434 157 V N 1.926 121.818 119.914 -0.038 0.000 3.155 157 V HA 1.039 5.160 4.120 0.002 0.000 0.313 157 V C -0.483 175.502 176.094 -0.181 0.000 1.162 157 V CA -0.060 62.086 62.300 -0.257 0.000 1.048 157 V CB 1.667 33.063 31.823 -0.711 0.000 1.092 157 V HN 1.013 nan 8.190 nan 0.000 0.447 158 S N 0.148 115.643 115.700 -0.341 0.000 2.565 158 S HA 0.853 5.324 4.470 0.002 0.000 0.274 158 S C -1.044 173.276 174.600 -0.466 0.000 1.144 158 S CA -0.058 57.806 58.200 -0.559 0.000 0.849 158 S CB 1.221 63.785 63.200 -1.059 0.000 1.103 158 S HN 2.465 nan 8.310 nan 0.000 0.455 159 V N -0.924 118.712 119.914 -0.464 0.000 3.159 159 V HA 0.716 4.837 4.120 0.002 0.000 0.308 159 V C -0.458 175.493 176.094 -0.239 0.000 1.190 159 V CA -1.232 60.890 62.300 -0.297 0.000 1.037 159 V CB 1.754 33.437 31.823 -0.233 0.000 1.060 159 V HN 1.097 nan 8.190 nan 0.000 0.437 160 K N 1.604 121.916 120.400 -0.147 0.000 2.448 160 K HA 0.211 4.532 4.320 0.002 0.000 0.278 160 K C -0.480 176.089 176.600 -0.052 0.000 1.009 160 K CA -0.281 55.956 56.287 -0.085 0.000 0.995 160 K CB 0.874 33.346 32.500 -0.047 0.000 0.917 160 K HN 0.791 nan 8.250 nan 0.000 0.481 161 L N 3.746 124.950 121.223 -0.032 0.000 2.562 161 L HA 0.109 4.450 4.340 0.002 0.000 0.271 161 L C 1.067 177.938 176.870 0.002 0.000 1.167 161 L CA 1.859 56.692 54.840 -0.012 0.000 0.917 161 L CB 0.021 42.056 42.059 -0.039 0.000 1.187 161 L HN 0.942 nan 8.230 nan 0.000 0.482 162 G N 3.119 111.932 108.800 0.021 0.000 2.421 162 G HA2 -0.151 3.809 3.960 0.002 0.000 0.188 162 G HA3 -0.151 3.809 3.960 0.002 0.000 0.188 162 G C 0.059 174.969 174.900 0.015 0.000 1.001 162 G CA -0.427 44.685 45.100 0.019 0.000 0.693 162 G HN 0.489 nan 8.290 nan 0.000 0.479 163 K N 1.363 121.764 120.400 0.002 0.000 2.156 163 K HA 0.574 4.895 4.320 0.002 0.000 0.271 163 K C 0.446 177.037 176.600 -0.015 0.000 0.995 163 K CA -0.849 55.423 56.287 -0.025 0.000 0.890 163 K CB 1.722 34.187 32.500 -0.058 0.000 1.073 163 K HN 0.160 nan 8.250 nan 0.000 0.454 164 I N 4.388 124.940 120.570 -0.030 0.000 2.598 164 I HA 0.043 4.213 4.170 0.002 0.000 0.284 164 I C -1.941 174.127 176.117 -0.082 0.000 1.140 164 I CA -2.310 58.978 61.300 -0.020 0.000 1.420 164 I CB 0.020 38.000 38.000 -0.034 0.000 1.387 164 I HN 0.147 nan 8.210 nan 0.000 0.553 165 P HA 0.155 nan 4.420 nan 0.000 0.268 165 P C -0.222 176.979 177.300 -0.164 0.000 1.541 165 P CA -0.147 62.842 63.100 -0.186 0.000 1.093 165 P CB -0.034 31.497 31.700 -0.283 0.000 1.551 166 T N -1.626 112.841 114.554 -0.144 0.000 2.938 166 T HA 0.299 4.650 4.350 0.002 0.000 0.285 166 T C 1.273 175.916 174.700 -0.095 0.000 1.028 166 T CA -0.746 61.282 62.100 -0.119 0.000 1.005 166 T CB 0.567 69.368 68.868 -0.112 0.000 1.157 166 T HN -0.091 nan 8.240 nan 0.000 0.550 167 V N 0.652 120.532 119.914 -0.057 0.000 2.282 167 V HA -0.175 3.946 4.120 0.002 0.000 0.249 167 V C 2.774 178.864 176.094 -0.007 0.000 1.057 167 V CA 2.451 64.747 62.300 -0.007 0.000 1.032 167 V CB -0.934 30.882 31.823 -0.012 0.000 0.645 167 V HN 1.010 nan 8.190 nan 0.000 0.447 168 E N -0.310 119.864 120.200 -0.043 0.000 2.112 168 E HA -0.117 4.234 4.350 0.002 0.000 0.190 168 E C 2.080 178.644 176.600 -0.061 0.000 0.979 168 E CA 1.032 57.402 56.400 -0.049 0.000 0.814 168 E CB -0.126 29.539 29.700 -0.059 0.000 0.762 168 E HN 0.670 nan 8.360 nan 0.000 0.460 169 N N -0.356 118.294 118.700 -0.082 0.000 2.331 169 N HA -0.019 4.722 4.740 0.002 0.000 0.180 169 N C -0.098 175.336 175.510 -0.126 0.000 1.019 169 N CA -0.016 52.974 53.050 -0.101 0.000 0.881 169 N CB 0.283 38.702 38.487 -0.113 0.000 0.972 169 N HN -0.043 nan 8.380 nan 0.000 0.435 170 S N 0.704 116.322 115.700 -0.137 0.000 2.617 170 S HA 0.352 4.823 4.470 0.002 0.000 0.269 170 S C 0.079 174.576 174.600 -0.172 0.000 1.292 170 S CA -0.290 57.780 58.200 -0.216 0.000 1.010 170 S CB 1.236 64.238 63.200 -0.329 0.000 0.944 170 S HN 0.090 nan 8.310 nan 0.000 0.536 171 I N 1.739 122.125 120.570 -0.308 0.000 2.389 171 I HA 0.354 4.525 4.170 0.002 0.000 0.288 171 I C -1.262 174.560 176.117 -0.491 0.000 0.999 171 I CA -0.550 60.556 61.300 -0.323 0.000 1.129 171 I CB 0.940 38.656 38.000 -0.474 0.000 1.288 171 I HN 0.399 nan 8.210 nan 0.000 0.444 172 F N 5.015 124.734 119.950 -0.385 0.000 2.421 172 F HA 0.286 4.814 4.527 0.001 0.000 0.358 172 F C 1.621 177.269 175.800 -0.253 0.000 1.115 172 F CA -0.177 57.675 58.000 -0.247 0.000 1.160 172 F CB 0.242 39.140 39.000 -0.170 0.000 1.123 172 F HN 0.458 nan 8.300 nan 0.000 0.508 173 H N 3.551 122.646 119.070 0.042 0.000 2.399 173 H HA 0.202 4.759 4.556 0.002 0.000 0.300 173 H C 0.352 175.715 175.328 0.059 0.000 1.048 173 H CA 1.234 57.224 56.048 -0.097 0.000 1.370 173 H CB 0.356 29.942 29.762 -0.295 0.000 1.428 173 H HN 0.558 nan 8.280 nan 0.000 0.534 174 M N -1.721 118.059 119.600 0.300 0.000 2.755 174 M HA 0.581 5.062 4.480 0.002 0.000 0.276 174 M C -1.650 174.672 176.300 0.036 0.000 1.129 174 M CA -0.892 54.566 55.300 0.262 0.000 0.832 174 M CB 2.050 34.809 32.600 0.266 0.000 1.700 174 M HN -0.110 nan 8.290 nan 0.000 0.518 175 A N 1.599 124.255 122.820 -0.273 0.000 2.440 175 A HA 0.887 5.208 4.320 0.002 0.000 0.251 175 A C 0.090 177.477 177.584 -0.328 0.000 1.089 175 A CA 0.389 51.952 52.037 -0.790 0.000 0.779 175 A CB -0.172 18.452 19.000 -0.627 0.000 1.022 175 A HN 2.069 nan 8.150 nan 0.000 0.492 176 A N 1.840 124.503 122.820 -0.262 0.000 2.581 176 A HA 0.546 4.867 4.320 0.002 0.000 0.294 176 A C -0.425 177.117 177.584 -0.069 0.000 1.035 176 A CA -0.220 51.667 52.037 -0.250 0.000 0.684 176 A CB 0.221 19.107 19.000 -0.189 0.000 1.282 176 A HN 1.558 nan 8.150 nan 0.000 0.417 177 W N 0.921 122.218 121.300 -0.006 0.000 2.818 177 W HA 0.577 5.238 4.660 0.002 0.000 0.403 177 W C 0.042 176.583 176.519 0.037 0.000 0.991 177 W CA 0.278 57.626 57.345 0.004 0.000 1.925 177 W CB 0.202 29.660 29.460 -0.003 0.000 1.166 177 W HN 1.153 nan 8.180 nan 0.000 0.605 178 S N 0.454 116.201 115.700 0.079 0.000 2.582 178 S HA 0.641 5.112 4.470 0.002 0.000 0.287 178 S C -0.657 173.930 174.600 -0.022 0.000 1.146 178 S CA 0.252 58.504 58.200 0.086 0.000 0.941 178 S CB 0.953 64.212 63.200 0.098 0.000 1.115 178 S HN 0.370 nan 8.310 nan 0.000 0.458 179 G N 1.460 110.287 108.800 0.045 0.000 2.721 179 G HA2 0.838 4.799 3.960 0.002 0.000 0.296 179 G HA3 0.838 4.799 3.960 0.002 0.000 0.296 179 G C -0.919 173.958 174.900 -0.038 0.000 1.383 179 G CA 0.008 45.123 45.100 0.025 0.000 0.788 179 G HN 1.544 nan 8.290 nan 0.000 0.500 180 S N -2.090 113.589 115.700 -0.035 0.000 2.643 180 S HA 0.906 5.377 4.470 0.002 0.000 0.266 180 S C -1.255 173.304 174.600 -0.069 0.000 1.130 180 S CA 0.736 58.815 58.200 -0.203 0.000 0.817 180 S CB 1.122 64.165 63.200 -0.261 0.000 1.107 180 S HN 2.617 nan 8.310 nan 0.000 0.471 181 A N 0.173 122.935 122.820 -0.098 0.000 2.567 181 A HA 0.811 5.132 4.320 0.002 0.000 0.291 181 A C -0.846 176.781 177.584 0.071 0.000 1.048 181 A CA -0.154 51.811 52.037 -0.120 0.000 0.661 181 A CB 0.355 19.000 19.000 -0.591 0.000 1.288 181 A HN 2.417 nan 8.150 nan 0.000 0.424 182 c N -0.299 118.386 118.600 0.141 0.000 3.302 182 c HA 0.797 5.368 4.570 0.002 0.000 0.347 182 c C -0.948 173.042 174.090 -0.166 0.000 1.218 182 c CA -0.725 55.652 56.329 0.080 0.000 1.234 182 c CB 1.046 43.586 42.510 0.051 0.000 1.551 182 c HN 1.164 nan 8.230 nan 0.000 0.501 183 H N 2.024 120.778 119.070 -0.527 0.000 2.541 183 H HA 0.311 4.868 4.556 0.002 0.000 0.316 183 H C 0.082 175.250 175.328 -0.266 0.000 1.043 183 H CA 0.328 55.962 56.048 -0.691 0.000 1.232 183 H CB 1.682 30.725 29.762 -1.198 0.000 1.406 183 H HN 0.945 nan 8.280 nan 0.000 0.469 184 D N 2.815 123.055 120.400 -0.266 0.000 2.363 184 D HA 0.052 4.693 4.640 0.002 0.000 0.226 184 D C 1.481 177.895 176.300 0.189 0.000 1.020 184 D CA 0.719 54.733 54.000 0.024 0.000 0.892 184 D CB 0.158 41.037 40.800 0.133 0.000 0.900 184 D HN 0.856 nan 8.370 nan 0.000 0.531 185 G N 0.037 108.966 108.800 0.215 0.000 2.213 185 G HA2 -0.294 3.667 3.960 0.002 0.000 0.226 185 G HA3 -0.294 3.667 3.960 0.002 0.000 0.226 185 G C 1.297 176.307 174.900 0.182 0.000 0.992 185 G CA 0.170 45.423 45.100 0.255 0.000 0.632 185 G HN 0.419 nan 8.290 nan 0.000 0.511 186 R N -0.627 119.872 120.500 -0.002 0.000 2.437 186 R HA 0.392 4.733 4.340 0.002 0.000 0.184 186 R C 0.452 176.639 176.300 -0.188 0.000 0.850 186 R CA 0.727 56.776 56.100 -0.085 0.000 1.073 186 R CB 0.548 30.738 30.300 -0.182 0.000 1.336 186 R HN 0.317 nan 8.270 nan 0.000 0.640 187 E N -0.625 119.290 120.200 -0.476 0.000 2.446 187 E HA 0.242 4.593 4.350 0.002 0.000 0.276 187 E C -1.804 174.367 176.600 -0.715 0.000 0.969 187 E CA -0.795 55.282 56.400 -0.538 0.000 0.800 187 E CB 0.914 30.169 29.700 -0.742 0.000 1.341 187 E HN -0.043 nan 8.360 nan 0.000 0.460 188 W N 0.736 121.789 121.300 -0.412 0.000 2.316 188 W HA 0.463 5.124 4.660 0.002 0.000 0.321 188 W C -0.052 176.211 176.519 -0.428 0.000 1.203 188 W CA -0.139 56.953 57.345 -0.422 0.000 1.214 188 W CB 1.756 30.934 29.460 -0.470 0.000 1.169 188 W HN 0.168 nan 8.180 nan 0.000 0.561 189 T N 3.710 118.216 114.554 -0.079 0.000 2.770 189 T HA 0.360 4.711 4.350 0.002 0.000 0.283 189 T C -1.335 173.245 174.700 -0.200 0.000 0.988 189 T CA -0.392 61.715 62.100 0.011 0.000 0.957 189 T CB 0.203 69.106 68.868 0.058 0.000 0.930 189 T HN 0.053 nan 8.240 nan 0.000 0.443 190 Y N 3.356 123.699 120.300 0.073 0.000 2.364 190 Y HA 0.617 5.168 4.550 0.002 0.000 0.340 190 Y C 0.155 176.040 175.900 -0.026 0.000 0.975 190 Y CA -1.432 56.644 58.100 -0.039 0.000 1.089 190 Y CB 1.053 39.451 38.460 -0.104 0.000 1.192 190 Y HN 0.343 nan 8.280 nan 0.000 0.454 191 I N 2.706 123.325 120.570 0.082 0.000 2.465 191 I HA 0.684 4.855 4.170 0.002 0.000 0.291 191 I C 0.229 176.352 176.117 0.009 0.000 1.014 191 I CA -0.542 60.772 61.300 0.024 0.000 1.093 191 I CB 1.581 39.558 38.000 -0.038 0.000 1.267 191 I HN 0.787 nan 8.210 nan 0.000 0.431 192 G N 4.591 113.377 108.800 -0.024 0.000 2.659 192 G HA2 0.660 4.621 3.960 0.002 0.000 0.296 192 G HA3 0.660 4.621 3.960 0.002 0.000 0.296 192 G C -1.750 173.029 174.900 -0.203 0.000 1.369 192 G CA -0.424 44.625 45.100 -0.084 0.000 0.937 192 G HN 0.287 nan 8.290 nan 0.000 0.485 193 V N 2.449 122.134 119.914 -0.382 0.000 2.525 193 V HA 0.649 4.770 4.120 0.002 0.000 0.299 193 V C -1.121 174.219 176.094 -1.256 0.000 1.034 193 V CA -0.643 61.265 62.300 -0.653 0.000 0.863 193 V CB 1.493 32.918 31.823 -0.664 0.000 0.999 193 V HN 1.037 nan 8.190 nan 0.000 0.423 194 D N 3.039 122.882 120.400 -0.927 0.000 2.626 194 D HA 0.839 5.480 4.640 0.002 0.000 0.278 194 D C -0.057 176.193 176.300 -0.082 0.000 1.211 194 D CA 0.169 53.674 54.000 -0.825 0.000 0.903 194 D CB 1.983 42.540 40.800 -0.404 0.000 1.408 194 D HN 1.156 nan 8.370 nan 0.000 0.454 195 G N -0.805 108.206 108.800 0.352 0.000 2.343 195 G HA2 0.214 4.175 3.960 0.002 0.000 0.562 195 G HA3 0.214 4.175 3.960 0.002 0.000 0.562 195 G C -3.065 172.053 174.900 0.363 0.000 1.269 195 G CA -0.538 44.723 45.100 0.269 0.000 1.011 195 G HN 0.670 nan 8.290 nan 0.000 0.498 196 P HA 0.380 nan 4.420 nan 0.000 0.277 196 P C 0.111 177.503 177.300 0.154 0.000 1.240 196 P CA -0.343 62.844 63.100 0.144 0.000 0.798 196 P CB 0.719 32.477 31.700 0.096 0.000 0.979 197 D N 1.109 121.537 120.400 0.046 0.000 2.158 197 D HA -0.198 4.443 4.640 0.002 0.000 0.197 197 D C 1.350 177.694 176.300 0.073 0.000 0.995 197 D CA 1.803 55.812 54.000 0.015 0.000 0.846 197 D CB -0.769 39.991 40.800 -0.068 0.000 0.941 197 D HN 0.621 nan 8.370 nan 0.000 0.456 198 N N -0.717 118.030 118.700 0.078 0.000 2.515 198 N HA -0.119 4.622 4.740 0.002 0.000 0.185 198 N C 0.341 175.958 175.510 0.180 0.000 1.109 198 N CA 0.833 53.950 53.050 0.111 0.000 0.903 198 N CB 0.397 38.934 38.487 0.083 0.000 0.969 198 N HN -0.142 nan 8.380 nan 0.000 0.450 199 D N -0.745 119.750 120.400 0.159 0.000 2.969 199 D HA 0.268 4.909 4.640 0.002 0.000 0.317 199 D C -0.407 175.976 176.300 0.139 0.000 1.650 199 D CA -0.252 53.851 54.000 0.172 0.000 0.789 199 D CB 0.197 41.113 40.800 0.193 0.000 1.277 199 D HN 0.377 nan 8.370 nan 0.000 0.463 200 A N 0.386 123.304 122.820 0.163 0.000 2.552 200 A HA 0.408 4.729 4.320 0.002 0.000 0.241 200 A C 0.057 177.665 177.584 0.040 0.000 1.103 200 A CA 0.284 52.432 52.037 0.184 0.000 0.789 200 A CB 0.252 19.476 19.000 0.372 0.000 1.050 200 A HN 0.499 nan 8.150 nan 0.000 0.515 201 L N 0.295 121.483 121.223 -0.058 0.000 2.472 201 L HA 0.656 4.997 4.340 0.002 0.000 0.260 201 L C -1.052 175.722 176.870 -0.161 0.000 0.963 201 L CA -0.570 54.194 54.840 -0.127 0.000 0.829 201 L CB 2.132 44.079 42.059 -0.188 0.000 1.348 201 L HN 0.448 nan 8.230 nan 0.000 0.408 202 V N 4.104 123.960 119.914 -0.097 0.000 2.406 202 V HA 0.422 4.543 4.120 0.002 0.000 0.272 202 V C -0.129 175.932 176.094 -0.056 0.000 1.043 202 V CA -0.397 61.855 62.300 -0.080 0.000 0.915 202 V CB 1.169 32.985 31.823 -0.012 0.000 0.988 202 V HN 0.732 nan 8.190 nan 0.000 0.466 203 K N 6.192 126.560 120.400 -0.054 0.000 2.182 203 K HA 0.647 4.968 4.320 0.002 0.000 0.262 203 K C -1.014 175.617 176.600 0.052 0.000 0.957 203 K CA -0.594 55.702 56.287 0.015 0.000 0.842 203 K CB 2.044 34.570 32.500 0.044 0.000 1.099 203 K HN 0.446 nan 8.250 nan 0.000 0.438 204 I N 2.357 122.975 120.570 0.081 0.000 2.404 204 I HA 0.352 4.523 4.170 0.002 0.000 0.293 204 I C -0.270 175.918 176.117 0.119 0.000 0.992 204 I CA -0.744 60.604 61.300 0.081 0.000 1.149 204 I CB 1.503 39.529 38.000 0.043 0.000 1.315 204 I HN 0.543 nan 8.210 nan 0.000 0.446 205 K N 5.379 125.859 120.400 0.134 0.000 2.397 205 K HA 0.341 4.662 4.320 0.002 0.000 0.253 205 K C -1.919 174.857 176.600 0.294 0.000 0.932 205 K CA -0.628 55.715 56.287 0.094 0.000 0.795 205 K CB 2.309 34.749 32.500 -0.099 0.000 1.159 205 K HN 0.465 nan 8.250 nan 0.000 0.424 206 Y N 3.859 124.207 120.300 0.080 0.000 2.478 206 Y HA 0.307 4.858 4.550 0.002 0.000 0.329 206 Y C 0.512 176.502 175.900 0.151 0.000 0.967 206 Y CA 0.526 58.691 58.100 0.110 0.000 1.255 206 Y CB 0.640 39.135 38.460 0.058 0.000 1.103 206 Y HN 1.024 nan 8.280 nan 0.000 0.497 207 G N 4.676 113.572 108.800 0.159 0.000 2.557 207 G HA2 -0.428 3.533 3.960 0.002 0.000 0.292 207 G HA3 -0.428 3.533 3.960 0.002 0.000 0.292 207 G C 0.888 175.849 174.900 0.101 0.000 1.162 207 G CA 0.850 46.031 45.100 0.135 0.000 0.964 207 G HN 0.525 nan 8.290 nan 0.000 0.541 208 E N 1.074 121.280 120.200 0.012 0.000 2.276 208 E HA 0.540 4.891 4.350 0.002 0.000 0.193 208 E C 1.562 178.106 176.600 -0.093 0.000 0.983 208 E CA 1.146 57.524 56.400 -0.038 0.000 0.861 208 E CB -0.018 29.686 29.700 0.006 0.000 0.817 208 E HN 1.008 nan 8.360 nan 0.000 0.485 209 A N 0.137 122.941 122.820 -0.027 0.000 2.309 209 A HA 0.383 4.704 4.320 0.002 0.000 0.298 209 A C -1.133 176.421 177.584 -0.051 0.000 1.165 209 A CA -0.382 51.665 52.037 0.017 0.000 0.821 209 A CB 0.046 19.109 19.000 0.106 0.000 1.102 209 A HN 0.176 nan 8.150 nan 0.000 0.500 210 Y N 1.372 121.731 120.300 0.098 0.000 2.359 210 Y HA 0.310 4.861 4.550 0.001 0.000 0.334 210 Y C 1.686 177.636 175.900 0.084 0.000 1.058 210 Y CA 0.959 59.111 58.100 0.087 0.000 1.244 210 Y CB 1.249 39.743 38.460 0.056 0.000 1.187 210 Y HN 0.774 nan 8.280 nan 0.000 0.510 211 T N -2.574 112.090 114.554 0.182 0.000 3.016 211 T HA 0.266 4.617 4.350 0.002 0.000 0.271 211 T C -0.176 174.578 174.700 0.091 0.000 0.968 211 T CA -0.056 62.120 62.100 0.126 0.000 0.891 211 T CB 0.481 69.409 68.868 0.100 0.000 1.149 211 T HN 0.520 nan 8.240 nan 0.000 0.524 212 D N 0.395 120.852 120.400 0.094 0.000 2.755 212 D HA 0.428 5.069 4.640 0.002 0.000 0.277 212 D C -1.304 175.032 176.300 0.060 0.000 1.261 212 D CA 0.066 54.106 54.000 0.067 0.000 0.759 212 D CB 1.895 42.723 40.800 0.046 0.000 1.279 212 D HN 0.352 nan 8.370 nan 0.000 0.420 213 T N -1.931 112.651 114.554 0.046 0.000 2.778 213 T HA 0.725 5.076 4.350 0.002 0.000 0.293 213 T C -1.485 173.252 174.700 0.063 0.000 1.144 213 T CA -0.668 61.434 62.100 0.003 0.000 1.010 213 T CB 1.883 70.690 68.868 -0.102 0.000 1.325 213 T HN 0.390 nan 8.240 nan 0.000 0.515 214 Y N 0.019 120.219 120.300 -0.167 0.000 2.442 214 Y HA 0.543 5.094 4.550 0.001 0.000 0.330 214 Y C -1.051 174.746 175.900 -0.171 0.000 1.100 214 Y CA -0.717 57.332 58.100 -0.084 0.000 1.034 214 Y CB 1.558 40.003 38.460 -0.025 0.000 1.285 214 Y HN 0.972 nan 8.280 nan 0.000 0.440 215 H N 1.304 120.182 119.070 -0.319 0.000 2.496 215 H HA 0.411 4.968 4.556 0.001 0.000 0.342 215 H C -0.314 174.949 175.328 -0.108 0.000 1.170 215 H CA -0.320 55.632 56.048 -0.161 0.000 1.274 215 H CB 1.547 31.212 29.762 -0.162 0.000 1.538 215 H HN 0.495 nan 8.280 nan 0.000 0.542 216 S N 1.714 117.417 115.700 0.005 0.000 2.498 216 S HA -0.035 4.436 4.470 0.002 0.000 0.281 216 S C 0.565 174.935 174.600 -0.384 0.000 1.265 216 S CA -0.290 57.790 58.200 -0.201 0.000 1.071 216 S CB -0.153 62.906 63.200 -0.235 0.000 0.894 216 S HN 0.689 nan 8.310 nan 0.000 0.491 217 Y N 3.149 123.331 120.300 -0.197 0.000 2.509 217 Y HA 0.564 5.115 4.550 0.002 0.000 0.270 217 Y C 1.563 177.379 175.900 -0.140 0.000 1.103 217 Y CA 0.190 58.189 58.100 -0.167 0.000 1.278 217 Y CB -0.384 38.076 38.460 0.001 0.000 1.087 217 Y HN 0.648 nan 8.280 nan 0.000 0.542 218 A N -0.614 121.942 122.820 -0.441 0.000 2.431 218 A HA 0.223 4.544 4.320 0.002 0.000 0.239 218 A C 0.035 177.589 177.584 -0.049 0.000 1.230 218 A CA -0.244 51.716 52.037 -0.127 0.000 0.928 218 A CB -0.774 18.125 19.000 -0.168 0.000 1.006 218 A HN 0.572 nan 8.150 nan 0.000 0.520 219 H N 0.089 119.108 119.070 -0.086 0.000 2.506 219 H HA -0.175 4.382 4.556 0.001 0.000 0.323 219 H C -0.398 174.913 175.328 -0.027 0.000 1.076 219 H CA 1.218 57.247 56.048 -0.032 0.000 1.108 219 H CB -1.143 28.618 29.762 -0.001 0.000 1.569 219 H HN 0.562 nan 8.280 nan 0.000 0.399 220 N N 0.709 119.404 118.700 -0.009 0.000 2.884 220 N HA 0.140 4.881 4.740 0.002 0.000 0.211 220 N C -0.482 175.025 175.510 -0.005 0.000 1.442 220 N CA -0.289 52.764 53.050 0.006 0.000 0.757 220 N CB -0.012 38.478 38.487 0.004 0.000 1.461 220 N HN 0.441 nan 8.380 nan 0.000 0.557 221 I N 0.580 121.176 120.570 0.043 0.000 7.322 221 I HA -0.307 3.864 4.170 0.002 0.000 0.126 221 I C -0.375 175.828 176.117 0.142 0.000 1.835 221 I CA 0.026 61.401 61.300 0.126 0.000 2.047 221 I CB -0.476 37.552 38.000 0.046 0.000 3.627 221 I HN 0.310 nan 8.210 nan 0.000 0.172 222 L N 7.401 128.707 121.223 0.138 0.000 2.534 222 L HA 0.336 4.677 4.340 0.002 0.000 0.271 222 L C 0.860 177.792 176.870 0.103 0.000 1.178 222 L CA 0.704 55.559 54.840 0.026 0.000 0.907 222 L CB 0.167 42.224 42.059 -0.004 0.000 1.164 222 L HN 0.490 nan 8.230 nan 0.000 0.482 223 R N 2.374 122.908 120.500 0.058 0.000 2.836 223 R HA 0.758 5.099 4.340 0.002 0.000 0.269 223 R C -0.639 175.655 176.300 -0.009 0.000 1.010 223 R CA -0.888 55.259 56.100 0.080 0.000 0.930 223 R CB 1.393 31.794 30.300 0.167 0.000 1.218 223 R HN 0.516 nan 8.270 nan 0.000 0.473 224 T N -1.363 113.178 114.554 -0.021 0.000 2.718 224 T HA 0.145 4.496 4.350 0.002 0.000 0.267 224 T C 0.752 175.413 174.700 -0.066 0.000 0.957 224 T CA -0.530 61.522 62.100 -0.079 0.000 1.025 224 T CB 1.579 70.379 68.868 -0.113 0.000 1.355 224 T HN 0.679 nan 8.240 nan 0.000 0.572 225 Q N 0.169 119.896 119.800 -0.121 0.000 2.084 225 Q HA -0.031 4.310 4.340 0.002 0.000 0.202 225 Q C -0.204 175.735 176.000 -0.101 0.000 0.978 225 Q CA 1.147 56.880 55.803 -0.118 0.000 0.844 225 Q CB 0.014 28.656 28.738 -0.160 0.000 0.898 225 Q HN 0.635 nan 8.270 nan 0.000 0.426 226 E N -0.233 119.852 120.200 -0.191 0.000 3.057 226 E HA -0.118 4.233 4.350 0.002 0.000 0.296 226 E C -0.840 175.423 176.600 -0.562 0.000 0.943 226 E CA 1.101 57.390 56.400 -0.185 0.000 0.965 226 E CB -2.070 27.722 29.700 0.153 0.000 1.485 226 E HN 0.499 nan 8.360 nan 0.000 0.417 227 S N -2.567 112.579 115.700 -0.922 0.000 2.567 227 S HA 0.746 5.217 4.470 0.002 0.000 0.270 227 S C -0.161 174.005 174.600 -0.723 0.000 1.152 227 S CA -0.569 57.062 58.200 -0.948 0.000 0.835 227 S CB 1.816 64.902 63.200 -0.191 0.000 1.115 227 S HN 0.854 nan 8.310 nan 0.000 0.459 228 A N 1.221 123.855 122.820 -0.310 0.000 2.591 228 A HA 0.380 4.701 4.320 0.002 0.000 0.244 228 A C 1.033 178.611 177.584 -0.010 0.000 1.031 228 A CA 0.238 52.277 52.037 0.003 0.000 0.767 228 A CB -1.735 17.411 19.000 0.242 0.000 0.942 228 A HN 1.775 nan 8.150 nan 0.000 0.514 229 c N 2.306 120.900 118.600 -0.009 0.000 2.563 229 c HA 0.619 5.189 4.570 0.002 0.000 0.358 229 c C 0.321 174.462 174.090 0.084 0.000 1.336 229 c CA -1.257 55.081 56.329 0.015 0.000 2.454 229 c CB -0.265 42.241 42.510 -0.006 0.000 2.448 229 c HN 0.852 nan 8.230 nan 0.000 0.670 230 N N -0.830 117.936 118.700 0.109 0.000 2.342 230 N HA 0.610 5.351 4.740 0.002 0.000 0.293 230 N C -1.128 174.556 175.510 0.290 0.000 1.026 230 N CA -0.245 52.918 53.050 0.188 0.000 0.857 230 N CB 1.202 39.688 38.487 -0.001 0.000 1.256 230 N HN 0.800 nan 8.380 nan 0.000 0.484 231 c N 1.501 120.305 118.600 0.340 0.000 2.529 231 c HA 0.717 5.288 4.570 0.002 0.000 0.329 231 c C -0.125 174.081 174.090 0.194 0.000 1.194 231 c CA -0.900 55.559 56.329 0.217 0.000 1.779 231 c CB 0.327 42.859 42.510 0.037 0.000 2.322 231 c HN 0.751 nan 8.230 nan 0.000 0.500 232 I N 0.808 121.390 120.570 0.020 0.000 2.685 232 I HA 0.515 4.686 4.170 0.002 0.000 0.289 232 I C 0.737 176.586 176.117 -0.447 0.000 1.292 232 I CA 0.528 61.680 61.300 -0.247 0.000 1.050 232 I CB 1.411 39.393 38.000 -0.029 0.000 1.301 232 I HN 0.974 nan 8.210 nan 0.000 0.425 233 G N 4.474 112.665 108.800 -1.015 0.000 2.244 233 G HA2 -0.159 3.802 3.960 0.002 0.000 0.274 233 G HA3 -0.159 3.802 3.960 0.002 0.000 0.274 233 G C 1.072 175.400 174.900 -0.952 0.000 1.002 233 G CA 0.918 45.509 45.100 -0.848 0.000 0.740 233 G HN 2.060 nan 8.290 nan 0.000 0.516 234 G N -1.579 106.608 108.800 -1.020 0.000 2.278 234 G HA2 -0.188 3.773 3.960 0.002 0.000 0.210 234 G HA3 -0.188 3.773 3.960 0.002 0.000 0.210 234 G C -0.114 174.280 174.900 -0.843 0.000 1.000 234 G CA 0.407 44.521 45.100 -1.643 0.000 0.635 234 G HN 0.772 nan 8.290 nan 0.000 0.495 235 D N 0.965 121.058 120.400 -0.512 0.000 2.232 235 D HA 0.561 5.202 4.640 0.002 0.000 0.242 235 D C 0.088 176.242 176.300 -0.245 0.000 1.093 235 D CA 0.093 53.870 54.000 -0.372 0.000 0.845 235 D CB 1.454 42.078 40.800 -0.294 0.000 1.124 235 D HN 0.251 nan 8.370 nan 0.000 0.467 236 c N 2.775 121.197 118.600 -0.298 0.000 2.382 236 c HA 0.448 5.019 4.570 0.002 0.000 0.327 236 c C -0.366 173.572 174.090 -0.254 0.000 1.250 236 c CA -0.835 55.412 56.329 -0.138 0.000 1.707 236 c CB -0.478 41.969 42.510 -0.106 0.000 2.272 236 c HN 0.481 nan 8.230 nan 0.000 0.506 237 Y N 2.353 122.651 120.300 -0.004 0.000 2.409 237 Y HA 0.746 5.296 4.550 0.001 0.000 0.339 237 Y C -0.042 175.896 175.900 0.064 0.000 1.033 237 Y CA -0.868 57.257 58.100 0.042 0.000 1.094 237 Y CB 1.297 39.777 38.460 0.033 0.000 1.210 237 Y HN 0.624 nan 8.280 nan 0.000 0.456 238 L N 4.487 125.830 121.223 0.200 0.000 2.493 238 L HA 0.550 4.891 4.340 0.002 0.000 0.265 238 L C -1.409 175.286 176.870 -0.292 0.000 0.954 238 L CA -0.811 54.022 54.840 -0.011 0.000 0.844 238 L CB 1.803 43.807 42.059 -0.092 0.000 1.302 238 L HN 0.690 nan 8.230 nan 0.000 0.405 239 M N 6.394 125.643 119.600 -0.586 0.000 2.180 239 M HA 0.532 5.013 4.480 0.002 0.000 0.358 239 M C -1.098 174.898 176.300 -0.506 0.000 1.233 239 M CA -0.309 54.349 55.300 -1.070 0.000 1.114 239 M CB 0.802 32.717 32.600 -1.142 0.000 1.594 239 M HN 0.763 nan 8.290 nan 0.000 0.467 240 I N 1.247 121.566 120.570 -0.417 0.000 2.892 240 I HA 0.794 4.964 4.170 0.002 0.000 0.306 240 I C -0.662 175.401 176.117 -0.089 0.000 1.078 240 I CA -0.589 60.588 61.300 -0.205 0.000 1.032 240 I CB 2.463 40.353 38.000 -0.183 0.000 1.229 240 I HN 0.625 nan 8.210 nan 0.000 0.435 241 T N 1.012 115.557 114.554 -0.015 0.000 2.883 241 T HA 0.465 4.816 4.350 0.002 0.000 0.301 241 T C -2.053 172.615 174.700 -0.054 0.000 1.158 241 T CA -0.282 61.837 62.100 0.031 0.000 1.007 241 T CB 1.691 70.533 68.868 -0.042 0.000 1.186 241 T HN 0.845 nan 8.240 nan 0.000 0.499 242 D N 0.167 120.480 120.400 -0.145 0.000 2.970 242 D HA 0.660 5.301 4.640 0.002 0.000 0.230 242 D C -0.323 175.855 176.300 -0.203 0.000 1.276 242 D CA 0.536 54.317 54.000 -0.365 0.000 0.910 242 D CB 1.707 41.828 40.800 -1.132 0.000 1.590 242 D HN 1.061 nan 8.370 nan 0.000 0.551 243 G N 0.822 109.547 108.800 -0.125 0.000 2.368 243 G HA2 0.274 4.235 3.960 0.002 0.000 0.302 243 G HA3 0.274 4.235 3.960 0.002 0.000 0.302 243 G C -1.062 173.826 174.900 -0.019 0.000 1.329 243 G CA -0.448 44.617 45.100 -0.058 0.000 0.935 243 G HN 0.381 nan 8.290 nan 0.000 0.590 244 S N -0.561 115.151 115.700 0.021 0.000 2.562 244 S HA 0.508 4.979 4.470 0.002 0.000 0.281 244 S C 1.753 176.420 174.600 0.112 0.000 1.333 244 S CA 0.906 59.135 58.200 0.049 0.000 1.052 244 S CB 0.988 64.218 63.200 0.050 0.000 0.884 244 S HN 1.943 nan 8.310 nan 0.000 0.506 245 A N 3.301 126.182 122.820 0.102 0.000 1.969 245 A HA 0.029 4.350 4.320 0.002 0.000 0.218 245 A C 1.462 179.093 177.584 0.077 0.000 1.169 245 A CA 1.430 53.561 52.037 0.157 0.000 0.635 245 A CB -0.454 18.589 19.000 0.073 0.000 0.810 245 A HN 1.050 nan 8.150 nan 0.000 0.445 246 S N -1.285 114.409 115.700 -0.010 0.000 2.449 246 S HA 0.601 5.072 4.470 0.002 0.000 0.237 246 S C 0.383 174.911 174.600 -0.120 0.000 1.214 246 S CA 0.029 58.148 58.200 -0.135 0.000 1.226 246 S CB 0.031 63.173 63.200 -0.096 0.000 0.904 246 S HN 0.952 nan 8.310 nan 0.000 0.490 247 G N 1.052 109.825 108.800 -0.045 0.000 2.635 247 G HA2 0.420 4.381 3.960 0.002 0.000 0.194 247 G HA3 0.420 4.381 3.960 0.002 0.000 0.194 247 G C -1.418 173.621 174.900 0.231 0.000 1.198 247 G CA -0.785 44.353 45.100 0.063 0.000 0.972 247 G HN 0.252 nan 8.290 nan 0.000 0.520 248 I N 1.618 122.314 120.570 0.210 0.000 2.441 248 I HA 0.512 4.683 4.170 0.002 0.000 0.287 248 I C 0.014 176.172 176.117 0.069 0.000 1.049 248 I CA -0.018 61.400 61.300 0.197 0.000 1.381 248 I CB 0.888 38.980 38.000 0.153 0.000 1.409 248 I HN 0.206 nan 8.210 nan 0.000 0.523 249 S N 5.447 121.126 115.700 -0.035 0.000 2.486 249 S HA 0.218 4.689 4.470 0.002 0.000 0.144 249 S C -0.161 174.391 174.600 -0.080 0.000 1.542 249 S CA -0.755 57.331 58.200 -0.191 0.000 1.262 249 S CB 0.210 63.001 63.200 -0.683 0.000 1.462 249 S HN 0.454 nan 8.310 nan 0.000 0.381 250 K N 2.054 122.492 120.400 0.063 0.000 2.402 250 K HA 0.187 4.508 4.320 0.002 0.000 0.285 250 K C 0.790 177.472 176.600 0.138 0.000 1.054 250 K CA -0.260 56.088 56.287 0.100 0.000 1.001 250 K CB -0.060 32.512 32.500 0.121 0.000 0.946 250 K HN 0.649 nan 8.250 nan 0.000 0.473 251 C N 2.275 121.620 119.300 0.076 0.000 2.480 251 C HA 0.570 5.031 4.460 0.002 0.000 0.358 251 C C 0.186 175.194 174.990 0.029 0.000 1.309 251 C CA -0.850 58.200 59.018 0.052 0.000 2.465 251 C CB 0.301 28.029 27.740 -0.019 0.000 2.379 251 C HN 0.867 nan 8.230 nan 0.000 0.642 252 R N -0.351 120.116 120.500 -0.056 0.000 2.855 252 R HA 0.712 5.053 4.340 0.002 0.000 0.266 252 R C -1.760 174.430 176.300 -0.184 0.000 1.034 252 R CA -0.460 55.596 56.100 -0.074 0.000 0.944 252 R CB 1.656 31.841 30.300 -0.192 0.000 1.219 252 R HN 0.737 nan 8.270 nan 0.000 0.474 253 F N 1.169 121.070 119.950 -0.081 0.000 2.529 253 F HA 0.476 5.004 4.527 0.002 0.000 0.320 253 F C -0.559 175.183 175.800 -0.096 0.000 1.118 253 F CA -0.623 57.342 58.000 -0.058 0.000 0.915 253 F CB 1.527 40.535 39.000 0.013 0.000 1.161 253 F HN 0.010 nan 8.300 nan 0.000 0.445 254 L N 3.747 124.973 121.223 0.004 0.000 2.317 254 L HA 0.474 4.815 4.340 0.002 0.000 0.281 254 L C -0.322 176.497 176.870 -0.085 0.000 1.024 254 L CA -0.873 53.908 54.840 -0.097 0.000 0.810 254 L CB 1.880 43.800 42.059 -0.231 0.000 1.240 254 L HN 0.515 nan 8.230 nan 0.000 0.427 255 K N 4.862 125.156 120.400 -0.176 0.000 2.354 255 K HA 0.499 4.820 4.320 0.002 0.000 0.257 255 K C -0.952 175.454 176.600 -0.324 0.000 1.062 255 K CA -0.436 55.596 56.287 -0.425 0.000 0.971 255 K CB 0.594 32.837 32.500 -0.430 0.000 1.305 255 K HN 0.504 nan 8.250 nan 0.000 0.449 256 I N 3.436 123.815 120.570 -0.318 0.000 2.385 256 I HA 0.370 4.541 4.170 0.002 0.000 0.294 256 I C -0.010 175.928 176.117 -0.298 0.000 0.988 256 I CA -0.706 60.444 61.300 -0.249 0.000 1.265 256 I CB 1.492 39.378 38.000 -0.190 0.000 1.388 256 I HN 0.486 nan 8.210 nan 0.000 0.480 257 R N 4.670 124.999 120.500 -0.286 0.000 2.514 257 R HA 0.296 4.637 4.340 0.002 0.000 0.296 257 R C -0.425 175.655 176.300 -0.368 0.000 1.012 257 R CA -0.400 55.499 56.100 -0.335 0.000 0.897 257 R CB 0.976 31.099 30.300 -0.295 0.000 1.184 257 R HN 0.694 nan 8.270 nan 0.000 0.440 258 E N 2.636 122.521 120.200 -0.526 0.000 2.539 258 E HA -0.272 4.079 4.350 0.002 0.000 0.253 258 E C 0.563 176.597 176.600 -0.942 0.000 1.145 258 E CA 1.334 57.217 56.400 -0.862 0.000 0.738 258 E CB -1.025 28.488 29.700 -0.312 0.000 1.308 258 E HN 1.136 nan 8.360 nan 0.000 0.409 259 G N -0.594 107.768 108.800 -0.730 0.000 2.213 259 G HA2 -0.326 3.635 3.960 0.002 0.000 0.236 259 G HA3 -0.326 3.635 3.960 0.002 0.000 0.236 259 G C 0.031 174.843 174.900 -0.146 0.000 0.991 259 G CA 0.208 45.111 45.100 -0.327 0.000 0.629 259 G HN 0.253 nan 8.290 nan 0.000 0.517 260 R N 0.126 120.530 120.500 -0.160 0.000 2.599 260 R HA 0.635 4.976 4.340 0.002 0.000 0.295 260 R C -0.120 176.126 176.300 -0.090 0.000 0.963 260 R CA -1.165 54.885 56.100 -0.083 0.000 0.883 260 R CB 1.638 31.906 30.300 -0.054 0.000 1.171 260 R HN 0.209 nan 8.270 nan 0.000 0.450 261 I N 4.270 124.813 120.570 -0.045 0.000 2.671 261 I HA -0.072 4.098 4.170 0.002 0.000 0.285 261 I C 1.722 177.814 176.117 -0.041 0.000 1.148 261 I CA 0.445 61.719 61.300 -0.043 0.000 1.386 261 I CB 0.222 38.243 38.000 0.035 0.000 1.406 261 I HN 0.683 nan 8.210 nan 0.000 0.540 262 I N 2.847 123.368 120.570 -0.082 0.000 3.956 262 I HA 0.367 4.538 4.170 0.002 0.000 0.333 262 I C 0.490 176.578 176.117 -0.049 0.000 1.302 262 I CA 0.032 61.291 61.300 -0.067 0.000 1.122 262 I CB 0.011 37.951 38.000 -0.100 0.000 1.013 262 I HN 0.508 nan 8.210 nan 0.000 0.405 263 K N 1.707 122.080 120.400 -0.045 0.000 2.622 263 K HA 0.287 4.607 4.320 0.002 0.000 0.273 263 K C -1.723 174.878 176.600 0.002 0.000 0.957 263 K CA -0.494 55.783 56.287 -0.017 0.000 0.861 263 K CB 2.569 35.053 32.500 -0.027 0.000 1.405 263 K HN 0.197 nan 8.250 nan 0.000 0.406 264 E N 4.212 124.432 120.200 0.034 0.000 2.199 264 E HA 0.401 4.752 4.350 0.002 0.000 0.265 264 E C -1.272 175.356 176.600 0.046 0.000 0.882 264 E CA -0.671 55.755 56.400 0.043 0.000 0.759 264 E CB 1.196 30.952 29.700 0.094 0.000 1.148 264 E HN 0.436 nan 8.360 nan 0.000 0.412 265 I N 5.096 125.707 120.570 0.068 0.000 2.404 265 I HA 0.275 4.446 4.170 0.002 0.000 0.293 265 I C -0.564 175.599 176.117 0.076 0.000 0.992 265 I CA -0.721 60.629 61.300 0.084 0.000 1.149 265 I CB 1.421 39.498 38.000 0.128 0.000 1.315 265 I HN 0.429 nan 8.210 nan 0.000 0.446 266 L N 8.061 129.311 121.223 0.045 0.000 2.276 266 L HA 0.465 4.806 4.340 0.002 0.000 0.286 266 L C -2.193 174.707 176.870 0.051 0.000 1.024 266 L CA -1.818 53.040 54.840 0.029 0.000 0.826 266 L CB 0.823 42.882 42.059 0.000 0.000 1.211 266 L HN 0.294 nan 8.230 nan 0.000 0.422 267 P HA 0.151 nan 4.420 nan 0.000 0.269 267 P C -0.350 176.982 177.300 0.052 0.000 1.215 267 P CA -0.098 63.054 63.100 0.087 0.000 0.780 267 P CB 0.738 32.523 31.700 0.142 0.000 0.898 268 T N 0.258 114.838 114.554 0.044 0.000 2.932 268 T HA 0.647 4.998 4.350 0.002 0.000 0.289 268 T C 0.204 174.900 174.700 -0.006 0.000 1.039 268 T CA 0.616 62.727 62.100 0.018 0.000 1.024 268 T CB 1.315 70.193 68.868 0.015 0.000 1.090 268 T HN 0.793 nan 8.240 nan 0.000 0.496 269 G N 1.837 110.613 108.800 -0.040 0.000 2.481 269 G HA2 -0.177 3.784 3.960 0.002 0.000 0.230 269 G HA3 -0.177 3.784 3.960 0.002 0.000 0.230 269 G C -0.268 174.590 174.900 -0.070 0.000 1.210 269 G CA -0.527 44.516 45.100 -0.095 0.000 0.936 269 G HN 0.798 nan 8.290 nan 0.000 0.583 270 R N 0.927 121.371 120.500 -0.095 0.000 2.357 270 R HA 0.328 4.669 4.340 0.002 0.000 0.330 270 R C 1.323 177.634 176.300 0.017 0.000 1.102 270 R CA 0.696 56.769 56.100 -0.046 0.000 0.974 270 R CB -0.114 30.150 30.300 -0.059 0.000 1.002 270 R HN 1.237 nan 8.270 nan 0.000 0.463 271 V N 0.922 120.855 119.914 0.032 0.000 3.276 271 V HA 0.180 4.301 4.120 0.002 0.000 0.319 271 V C 0.997 177.148 176.094 0.096 0.000 1.427 271 V CA -0.186 62.153 62.300 0.066 0.000 1.102 271 V CB 0.626 32.481 31.823 0.054 0.000 1.020 271 V HN 0.502 nan 8.190 nan 0.000 0.456 272 E N 1.330 121.598 120.200 0.112 0.000 2.033 272 E HA -0.122 4.229 4.350 0.002 0.000 0.199 272 E C 0.815 177.591 176.600 0.293 0.000 1.011 272 E CA 2.142 58.655 56.400 0.189 0.000 0.815 272 E CB -0.130 29.668 29.700 0.165 0.000 0.755 272 E HN 0.910 nan 8.360 nan 0.000 0.451 273 H N -1.338 117.850 119.070 0.197 0.000 3.096 273 H HA 0.366 4.923 4.556 0.002 0.000 0.335 273 H C -1.602 173.787 175.328 0.102 0.000 0.990 273 H CA -0.464 55.670 56.048 0.142 0.000 1.393 273 H CB 1.358 31.191 29.762 0.118 0.000 1.742 273 H HN -0.092 nan 8.280 nan 0.000 0.501 274 T N 4.951 119.522 114.554 0.028 0.000 2.991 274 T HA 0.389 4.740 4.350 0.002 0.000 0.303 274 T C -1.189 173.510 174.700 -0.001 0.000 1.015 274 T CA -0.942 61.205 62.100 0.078 0.000 1.007 274 T CB 1.645 70.563 68.868 0.082 0.000 1.034 274 T HN 0.781 nan 8.240 nan 0.000 0.446 275 E N 0.950 121.176 120.200 0.042 0.000 2.439 275 E HA 0.492 4.843 4.350 0.002 0.000 0.279 275 E C -1.044 175.561 176.600 0.007 0.000 1.077 275 E CA -1.249 55.154 56.400 0.003 0.000 0.849 275 E CB 0.731 30.433 29.700 0.003 0.000 1.408 275 E HN 0.445 nan 8.360 nan 0.000 0.457 276 E N -0.761 119.435 120.200 -0.008 0.000 2.494 276 E HA -0.227 4.124 4.350 0.002 0.000 0.249 276 E C -0.643 175.944 176.600 -0.022 0.000 1.184 276 E CA 0.707 57.098 56.400 -0.014 0.000 0.727 276 E CB -1.963 27.719 29.700 -0.031 0.000 1.281 276 E HN 0.473 nan 8.360 nan 0.000 0.405 277 c N 1.043 119.625 118.600 -0.030 0.000 2.523 277 c HA 0.044 4.615 4.570 0.002 0.000 0.406 277 c C 1.288 175.391 174.090 0.021 0.000 1.449 277 c CA 0.173 56.498 56.329 -0.007 0.000 1.588 277 c CB -0.312 42.196 42.510 -0.004 0.000 2.514 277 c HN 0.218 nan 8.230 nan 0.000 0.606 278 T N 4.103 118.697 114.554 0.066 0.000 2.738 278 T HA 0.345 4.696 4.350 0.002 0.000 0.298 278 T C 0.034 174.850 174.700 0.194 0.000 0.962 278 T CA -0.207 61.982 62.100 0.149 0.000 0.972 278 T CB 0.079 69.088 68.868 0.234 0.000 0.928 278 T HN 0.806 nan 8.240 nan 0.000 0.474 279 c N 2.771 121.464 118.600 0.154 0.000 2.470 279 c HA 1.034 5.605 4.570 0.002 0.000 0.341 279 c C 0.998 175.165 174.090 0.129 0.000 1.190 279 c CA -0.578 55.836 56.329 0.143 0.000 1.904 279 c CB 1.104 43.671 42.510 0.094 0.000 2.354 279 c HN 1.078 nan 8.230 nan 0.000 0.509 280 G N -0.045 108.828 108.800 0.122 0.000 2.576 280 G HA2 0.598 4.559 3.960 0.002 0.000 0.290 280 G HA3 0.598 4.559 3.960 0.002 0.000 0.290 280 G C -1.736 173.198 174.900 0.056 0.000 1.442 280 G CA -0.487 44.697 45.100 0.141 0.000 0.792 280 G HN 0.426 nan 8.290 nan 0.000 0.491 281 F N 1.471 121.479 119.950 0.096 0.000 2.421 281 F HA 0.486 5.013 4.527 0.001 0.000 0.358 281 F C 1.441 177.044 175.800 -0.327 0.000 1.115 281 F CA 0.324 58.284 58.000 -0.067 0.000 1.160 281 F CB 1.999 40.986 39.000 -0.021 0.000 1.123 281 F HN 0.586 nan 8.300 nan 0.000 0.508 282 A N 2.520 125.123 122.820 -0.362 0.000 2.072 282 A HA 0.274 4.595 4.320 0.002 0.000 0.216 282 A C 0.870 178.352 177.584 -0.170 0.000 1.156 282 A CA 1.082 52.760 52.037 -0.597 0.000 0.701 282 A CB -0.133 18.612 19.000 -0.425 0.000 0.816 282 A HN 0.693 nan 8.150 nan 0.000 0.458 283 S N -2.783 112.914 115.700 -0.006 0.000 2.656 283 S HA 0.210 4.681 4.470 0.002 0.000 0.265 283 S C -0.154 174.522 174.600 0.126 0.000 1.132 283 S CA -0.115 58.108 58.200 0.037 0.000 0.819 283 S CB -0.246 62.955 63.200 0.001 0.000 1.119 283 S HN -0.019 nan 8.310 nan 0.000 0.476 284 N N 0.489 119.219 118.700 0.050 0.000 2.520 284 N HA 0.130 4.871 4.740 0.002 0.000 0.185 284 N C 1.077 176.648 175.510 0.101 0.000 1.068 284 N CA 0.867 53.944 53.050 0.045 0.000 0.911 284 N CB -0.234 38.251 38.487 -0.003 0.000 0.961 284 N HN 0.517 nan 8.380 nan 0.000 0.446 285 K N -1.401 119.042 120.400 0.073 0.000 2.365 285 K HA 0.166 4.487 4.320 0.002 0.000 0.195 285 K C -0.136 176.462 176.600 -0.004 0.000 1.079 285 K CA 0.464 56.773 56.287 0.036 0.000 0.979 285 K CB 0.742 33.246 32.500 0.007 0.000 0.929 285 K HN -0.061 nan 8.250 nan 0.000 0.523 286 T N 0.972 115.523 114.554 -0.005 0.000 2.841 286 T HA 0.487 4.838 4.350 0.002 0.000 0.283 286 T C -0.636 173.967 174.700 -0.161 0.000 1.000 286 T CA -0.478 61.562 62.100 -0.100 0.000 0.977 286 T CB 1.650 70.460 68.868 -0.097 0.000 0.979 286 T HN -0.045 nan 8.240 nan 0.000 0.446 287 I N 3.010 123.386 120.570 -0.324 0.000 2.362 287 I HA 0.386 4.557 4.170 0.002 0.000 0.289 287 I C 0.216 176.165 176.117 -0.279 0.000 0.994 287 I CA -0.591 60.437 61.300 -0.453 0.000 1.158 287 I CB 1.636 39.202 38.000 -0.722 0.000 1.315 287 I HN 0.512 nan 8.210 nan 0.000 0.451 288 E N 4.773 124.919 120.200 -0.090 0.000 2.221 288 E HA 0.630 4.981 4.350 0.002 0.000 0.268 288 E C -1.441 175.113 176.600 -0.076 0.000 0.933 288 E CA -0.632 55.714 56.400 -0.091 0.000 0.809 288 E CB 2.285 32.077 29.700 0.153 0.000 1.190 288 E HN 0.522 nan 8.360 nan 0.000 0.406 289 c N 1.588 119.904 118.600 -0.473 0.000 2.698 289 c HA 0.781 5.352 4.570 0.002 0.000 0.309 289 c C -0.354 173.278 174.090 -0.764 0.000 1.186 289 c CA -0.848 55.266 56.329 -0.359 0.000 1.474 289 c CB 1.006 43.467 42.510 -0.081 0.000 2.020 289 c HN 0.775 nan 8.230 nan 0.000 0.474 290 A N 1.363 123.853 122.820 -0.550 0.000 2.288 290 A HA 0.828 5.149 4.320 0.002 0.000 0.320 290 A C -0.218 177.302 177.584 -0.107 0.000 1.217 290 A CA -0.195 51.619 52.037 -0.373 0.000 0.840 290 A CB 0.288 19.085 19.000 -0.338 0.000 1.179 290 A HN 1.014 nan 8.150 nan 0.000 0.504 291 c N 0.704 119.287 118.600 -0.028 0.000 3.082 291 c HA 0.795 5.366 4.570 0.002 0.000 0.384 291 c C 0.189 174.298 174.090 0.031 0.000 1.832 291 c CA -0.822 55.514 56.329 0.012 0.000 1.605 291 c CB 1.372 43.903 42.510 0.035 0.000 2.303 291 c HN 0.888 nan 8.230 nan 0.000 0.473 292 R N 1.492 122.018 120.500 0.043 0.000 2.476 292 R HA 0.349 4.690 4.340 0.002 0.000 0.305 292 R C -1.950 174.426 176.300 0.127 0.000 0.965 292 R CA -0.008 56.122 56.100 0.050 0.000 0.867 292 R CB 1.274 31.580 30.300 0.010 0.000 1.176 292 R HN 0.907 nan 8.270 nan 0.000 0.447 293 D N 2.936 123.393 120.400 0.095 0.000 2.280 293 D HA 0.078 4.719 4.640 0.002 0.000 0.236 293 D C 0.060 176.274 176.300 -0.143 0.000 1.082 293 D CA -0.266 53.790 54.000 0.093 0.000 0.834 293 D CB 1.426 42.275 40.800 0.083 0.000 1.100 293 D HN 0.527 nan 8.370 nan 0.000 0.486 294 N N 1.515 119.917 118.700 -0.496 0.000 2.353 294 N HA -0.040 4.701 4.740 0.002 0.000 0.185 294 N C 0.640 175.860 175.510 -0.483 0.000 1.098 294 N CA 0.578 53.386 53.050 -0.402 0.000 0.872 294 N CB 0.394 38.778 38.487 -0.172 0.000 0.970 294 N HN 0.315 nan 8.380 nan 0.000 0.467 295 S N -2.292 112.974 115.700 -0.724 0.000 2.820 295 S HA 0.204 4.675 4.470 0.002 0.000 0.265 295 S C 0.358 174.633 174.600 -0.542 0.000 1.043 295 S CA -0.480 57.345 58.200 -0.625 0.000 1.245 295 S CB -0.215 62.521 63.200 -0.774 0.000 1.187 295 S HN 0.108 nan 8.310 nan 0.000 0.673 296 Y N 1.542 121.765 120.300 -0.128 0.000 2.701 296 Y HA 0.535 5.086 4.550 0.002 0.000 0.275 296 Y C 1.133 177.011 175.900 -0.036 0.000 1.133 296 Y CA 0.012 58.071 58.100 -0.069 0.000 1.241 296 Y CB 0.102 38.533 38.460 -0.048 0.000 1.389 296 Y HN 0.341 nan 8.280 nan 0.000 0.486 297 T N -0.939 113.690 114.554 0.126 0.000 2.896 297 T HA 0.669 5.020 4.350 0.002 0.000 0.297 297 T C 0.442 175.164 174.700 0.038 0.000 1.108 297 T CA -0.042 62.105 62.100 0.079 0.000 1.004 297 T CB 1.661 70.550 68.868 0.035 0.000 1.159 297 T HN 0.074 nan 8.240 nan 0.000 0.499 298 A N 2.432 125.243 122.820 -0.015 0.000 2.218 298 A HA 0.339 4.660 4.320 0.002 0.000 0.209 298 A C 0.906 178.414 177.584 -0.128 0.000 1.168 298 A CA 0.427 52.396 52.037 -0.112 0.000 0.804 298 A CB -0.207 18.614 19.000 -0.299 0.000 0.834 298 A HN 0.693 nan 8.150 nan 0.000 0.482 299 K N 0.288 120.611 120.400 -0.129 0.000 2.168 299 K HA 0.348 4.669 4.320 0.002 0.000 0.258 299 K C -0.092 176.510 176.600 0.004 0.000 1.010 299 K CA -0.177 56.074 56.287 -0.059 0.000 0.929 299 K CB 0.540 33.006 32.500 -0.057 0.000 0.998 299 K HN 0.209 nan 8.250 nan 0.000 0.479 300 R N 2.409 122.927 120.500 0.030 0.000 2.255 300 R HA 0.252 4.593 4.340 0.002 0.000 0.326 300 R C -2.446 173.927 176.300 0.122 0.000 0.986 300 R CA -2.104 54.031 56.100 0.059 0.000 0.847 300 R CB 1.206 31.533 30.300 0.045 0.000 1.111 300 R HN 0.372 nan 8.270 nan 0.000 0.452 301 P HA -0.041 nan 4.420 nan 0.000 0.267 301 P C -1.063 176.386 177.300 0.247 0.000 1.205 301 P CA 0.241 63.448 63.100 0.178 0.000 0.765 301 P CB 0.305 32.094 31.700 0.149 0.000 0.828 302 F N 4.444 124.513 119.950 0.199 0.000 2.449 302 F HA 0.385 4.913 4.527 0.001 0.000 0.342 302 F C -0.702 175.303 175.800 0.342 0.000 1.127 302 F CA -0.757 57.364 58.000 0.201 0.000 0.975 302 F CB 1.043 40.162 39.000 0.198 0.000 1.146 302 F HN -0.008 nan 8.300 nan 0.000 0.444 303 V N 5.774 125.639 119.914 -0.080 0.000 2.617 303 V HA 0.450 4.571 4.120 0.002 0.000 0.298 303 V C -0.423 175.585 176.094 -0.143 0.000 1.048 303 V CA -0.876 61.451 62.300 0.045 0.000 0.964 303 V CB 1.638 33.481 31.823 0.034 0.000 1.004 303 V HN 0.603 nan 8.190 nan 0.000 0.466 304 K N 3.924 124.331 120.400 0.012 0.000 2.471 304 K HA 0.619 4.940 4.320 0.002 0.000 0.252 304 K C -1.503 175.010 176.600 -0.144 0.000 0.938 304 K CA -0.612 55.599 56.287 -0.126 0.000 0.796 304 K CB 2.583 34.954 32.500 -0.215 0.000 1.161 304 K HN 0.550 nan 8.250 nan 0.000 0.425 305 L N 3.401 124.462 121.223 -0.270 0.000 2.372 305 L HA 0.364 4.705 4.340 0.002 0.000 0.274 305 L C -0.825 175.863 176.870 -0.304 0.000 0.988 305 L CA -0.686 53.937 54.840 -0.361 0.000 0.833 305 L CB 1.275 42.940 42.059 -0.658 0.000 1.236 305 L HN 0.559 nan 8.230 nan 0.000 0.410 306 N N 3.829 122.407 118.700 -0.203 0.000 2.430 306 N HA 0.074 4.815 4.740 0.002 0.000 0.265 306 N C 0.564 175.966 175.510 -0.180 0.000 1.100 306 N CA -0.013 52.949 53.050 -0.146 0.000 0.961 306 N CB 1.965 40.410 38.487 -0.070 0.000 1.075 306 N HN 0.560 nan 8.380 nan 0.000 0.478 307 V N 4.007 123.818 119.914 -0.171 0.000 2.719 307 V HA -0.071 4.050 4.120 0.002 0.000 0.252 307 V C 1.964 178.062 176.094 0.006 0.000 1.065 307 V CA 1.273 63.486 62.300 -0.145 0.000 1.086 307 V CB -0.262 31.516 31.823 -0.075 0.000 0.700 307 V HN 0.676 nan 8.190 nan 0.000 0.467 308 E N 0.504 120.705 120.200 0.002 0.000 2.076 308 E HA -0.133 4.218 4.350 0.002 0.000 0.190 308 E C 2.178 178.791 176.600 0.022 0.000 0.979 308 E CA 1.763 58.177 56.400 0.024 0.000 0.807 308 E CB -0.167 29.542 29.700 0.016 0.000 0.761 308 E HN 0.732 nan 8.360 nan 0.000 0.454 309 T N -1.905 112.653 114.554 0.007 0.000 3.086 309 T HA 0.024 4.375 4.350 0.002 0.000 0.250 309 T C 0.286 174.995 174.700 0.015 0.000 1.074 309 T CA 0.016 62.122 62.100 0.010 0.000 0.988 309 T CB 0.135 69.005 68.868 0.004 0.000 0.988 309 T HN -0.134 nan 8.240 nan 0.000 0.530 310 D N 2.407 122.816 120.400 0.015 0.000 2.708 310 D HA -0.123 4.518 4.640 0.002 0.000 0.236 310 D C 0.042 176.347 176.300 0.009 0.000 1.146 310 D CA 1.549 55.573 54.000 0.041 0.000 0.662 310 D CB -1.509 39.350 40.800 0.098 0.000 1.059 310 D HN 0.832 nan 8.370 nan 0.000 0.428 311 T N -3.121 111.414 114.554 -0.031 0.000 2.908 311 T HA 0.845 5.195 4.350 0.002 0.000 0.290 311 T C -0.318 174.340 174.700 -0.070 0.000 1.034 311 T CA -0.401 61.684 62.100 -0.026 0.000 1.010 311 T CB 2.809 71.675 68.868 -0.004 0.000 1.068 311 T HN 0.300 nan 8.240 nan 0.000 0.481 312 A N 1.290 124.079 122.820 -0.052 0.000 2.455 312 A HA 0.767 5.088 4.320 0.002 0.000 0.300 312 A C -0.747 176.856 177.584 0.032 0.000 1.040 312 A CA -0.795 51.198 52.037 -0.074 0.000 0.697 312 A CB 1.622 20.491 19.000 -0.217 0.000 1.265 312 A HN 0.979 nan 8.150 nan 0.000 0.407 313 E N 1.975 122.246 120.200 0.119 0.000 2.288 313 E HA 0.733 5.084 4.350 0.002 0.000 0.268 313 E C -1.433 175.352 176.600 0.309 0.000 0.885 313 E CA -0.590 55.917 56.400 0.179 0.000 0.767 313 E CB 1.511 31.333 29.700 0.204 0.000 1.220 313 E HN 0.625 nan 8.360 nan 0.000 0.427 314 I N 2.610 123.267 120.570 0.145 0.000 2.646 314 I HA 0.593 4.764 4.170 0.002 0.000 0.299 314 I C -0.231 175.788 176.117 -0.165 0.000 1.036 314 I CA -0.868 60.536 61.300 0.175 0.000 1.074 314 I CB 2.128 40.212 38.000 0.139 0.000 1.258 314 I HN 0.437 nan 8.210 nan 0.000 0.430 315 R N 3.579 123.972 120.500 -0.178 0.000 2.663 315 R HA 0.575 4.916 4.340 0.002 0.000 0.267 315 R C -1.518 174.737 176.300 -0.076 0.000 1.038 315 R CA -0.726 55.052 56.100 -0.538 0.000 0.886 315 R CB 2.215 31.489 30.300 -1.710 0.000 1.249 315 R HN 0.490 nan 8.270 nan 0.000 0.463 316 L N 3.033 124.220 121.223 -0.061 0.000 2.439 316 L HA 0.313 4.654 4.340 0.002 0.000 0.269 316 L C 0.492 177.436 176.870 0.124 0.000 1.179 316 L CA 0.050 54.929 54.840 0.065 0.000 0.828 316 L CB 0.555 42.620 42.059 0.010 0.000 1.106 316 L HN 0.485 nan 8.230 nan 0.000 0.467 317 M N 1.659 121.337 119.600 0.129 0.000 2.246 317 M HA -0.039 4.442 4.480 0.002 0.000 0.350 317 M C 0.904 177.213 176.300 0.015 0.000 1.406 317 M CA 0.064 55.392 55.300 0.047 0.000 1.089 317 M CB 0.754 33.338 32.600 -0.026 0.000 1.782 317 M HN 0.777 nan 8.290 nan 0.000 0.457 318 c N 2.507 121.104 118.600 -0.006 0.000 2.514 318 c HA 0.001 4.571 4.570 0.002 0.000 0.271 318 c C 1.667 175.748 174.090 -0.015 0.000 1.399 318 c CA 0.417 56.746 56.329 -0.000 0.000 1.765 318 c CB -0.463 42.049 42.510 0.002 0.000 1.893 318 c HN 0.897 nan 8.230 nan 0.000 0.531 319 T N 0.847 115.355 114.554 -0.077 0.000 2.937 319 T HA 0.000 4.351 4.350 0.002 0.000 0.316 319 T C 1.182 175.820 174.700 -0.103 0.000 1.079 319 T CA 0.384 62.410 62.100 -0.123 0.000 1.131 319 T CB 0.446 69.177 68.868 -0.227 0.000 1.000 319 T HN 0.744 nan 8.240 nan 0.000 0.549 320 K N 1.902 122.186 120.400 -0.195 0.000 2.459 320 K HA 0.080 4.401 4.320 0.002 0.000 0.193 320 K C 0.566 176.673 176.600 -0.821 0.000 1.030 320 K CA 0.230 56.289 56.287 -0.381 0.000 1.026 320 K CB 0.097 32.443 32.500 -0.258 0.000 0.809 320 K HN 0.376 nan 8.250 nan 0.000 0.504 321 T N 2.931 117.151 114.554 -0.557 0.000 3.579 321 T HA 0.129 4.480 4.350 0.002 0.000 0.328 321 T C -0.897 173.504 174.700 -0.498 0.000 1.481 321 T CA -0.556 61.186 62.100 -0.597 0.000 1.144 321 T CB -0.530 67.992 68.868 -0.577 0.000 1.205 321 T HN 0.060 nan 8.240 nan 0.000 0.812 322 Y N 2.068 122.221 120.300 -0.245 0.000 2.721 322 Y HA 0.026 4.576 4.550 0.001 0.000 0.329 322 Y C 1.403 177.162 175.900 -0.235 0.000 1.211 322 Y CA -1.133 56.837 58.100 -0.218 0.000 1.512 322 Y CB -0.201 38.144 38.460 -0.192 0.000 1.249 322 Y HN 0.479 nan 8.280 nan 0.000 0.549 323 L N 0.984 122.169 121.223 -0.063 0.000 2.375 323 L HA 0.045 4.386 4.340 0.002 0.000 0.215 323 L C 0.853 177.698 176.870 -0.042 0.000 1.108 323 L CA 0.219 55.005 54.840 -0.089 0.000 0.830 323 L CB -0.079 41.925 42.059 -0.091 0.000 0.959 323 L HN 0.539 nan 8.230 nan 0.000 0.457 324 D N 0.277 120.657 120.400 -0.034 0.000 2.384 324 D HA 0.205 4.846 4.640 0.002 0.000 0.244 324 D C -0.296 175.957 176.300 -0.078 0.000 1.251 324 D CA 0.599 54.570 54.000 -0.048 0.000 0.961 324 D CB 1.088 41.859 40.800 -0.049 0.000 1.116 324 D HN -0.156 nan 8.370 nan 0.000 0.484 325 T N 1.763 116.266 114.554 -0.084 0.000 3.172 325 T HA 0.346 4.697 4.350 0.002 0.000 0.320 325 T C -2.545 172.102 174.700 -0.088 0.000 1.085 325 T CA -0.930 61.105 62.100 -0.108 0.000 1.052 325 T CB 2.211 71.020 68.868 -0.098 0.000 1.107 325 T HN 0.231 nan 8.240 nan 0.000 0.458 326 P HA 0.543 nan 4.420 nan 0.000 0.275 326 P C -0.667 176.422 177.300 -0.353 0.000 1.266 326 P CA -0.527 62.466 63.100 -0.178 0.000 0.793 326 P CB 0.898 32.553 31.700 -0.075 0.000 1.074 327 R N -2.106 117.997 120.500 -0.663 0.000 2.741 327 R HA 0.616 4.957 4.340 0.002 0.000 0.276 327 R C -3.148 172.530 176.300 -1.037 0.000 1.028 327 R CA -1.660 53.908 56.100 -0.887 0.000 0.865 327 R CB 0.466 30.564 30.300 -0.335 0.000 1.268 327 R HN 0.175 nan 8.270 nan 0.000 0.475 328 P HA 0.308 nan 4.420 nan 0.000 0.304 328 P C -1.087 176.178 177.300 -0.058 0.000 1.310 328 P CA -0.479 62.409 63.100 -0.354 0.000 0.796 328 P CB 0.387 32.094 31.700 0.013 0.000 1.297 329 D N -0.105 120.295 120.400 0.000 0.000 2.449 329 D HA 0.034 4.675 4.640 0.002 0.000 0.236 329 D C 0.065 176.353 176.300 -0.020 0.000 1.149 329 D CA 0.669 54.660 54.000 -0.015 0.000 0.878 329 D CB -0.332 40.468 40.800 -0.000 0.000 1.198 329 D HN 0.224 nan 8.370 nan 0.000 0.446 330 D N 0.596 120.880 120.400 -0.194 0.000 2.472 330 D HA 0.233 4.874 4.640 0.002 0.000 0.237 330 D C 1.609 177.739 176.300 -0.283 0.000 1.141 330 D CA 0.923 54.640 54.000 -0.472 0.000 0.875 330 D CB 0.704 41.255 40.800 -0.415 0.000 1.192 330 D HN 0.626 nan 8.370 nan 0.000 0.450 331 G N 1.442 110.022 108.800 -0.366 0.000 2.196 331 G HA2 -0.386 3.575 3.960 0.002 0.000 0.268 331 G HA3 -0.386 3.575 3.960 0.002 0.000 0.268 331 G C 1.100 176.067 174.900 0.110 0.000 0.975 331 G CA 1.101 46.170 45.100 -0.050 0.000 0.648 331 G HN 0.605 nan 8.290 nan 0.000 0.538 332 S N -0.628 115.194 115.700 0.203 0.000 2.561 332 S HA 0.303 4.774 4.470 0.002 0.000 0.225 332 S C 1.114 175.821 174.600 0.177 0.000 0.977 332 S CA 0.213 58.518 58.200 0.175 0.000 0.926 332 S CB 0.056 63.358 63.200 0.169 0.000 0.769 332 S HN 0.394 nan 8.310 nan 0.000 0.533 333 I N 3.328 124.038 120.570 0.233 0.000 2.347 333 I HA 0.372 4.543 4.170 0.002 0.000 0.294 333 I C 0.968 177.132 176.117 0.078 0.000 1.090 333 I CA -0.749 60.603 61.300 0.088 0.000 1.314 333 I CB -0.613 37.349 38.000 -0.064 0.000 1.423 333 I HN 0.255 nan 8.210 nan 0.000 0.503 334 A N 4.912 127.761 122.820 0.049 0.000 2.366 334 A HA 0.694 5.015 4.320 0.002 0.000 0.249 334 A C 0.832 178.426 177.584 0.016 0.000 1.084 334 A CA 0.649 52.705 52.037 0.032 0.000 0.794 334 A CB 0.283 19.296 19.000 0.022 0.000 1.034 334 A HN 1.165 nan 8.150 nan 0.000 0.491 335 G N 0.587 109.393 108.800 0.011 0.000 2.549 335 G HA2 0.163 4.124 3.960 0.002 0.000 0.404 335 G HA3 0.163 4.124 3.960 0.002 0.000 0.404 335 G C -2.948 171.953 174.900 0.001 0.000 1.292 335 G CA -0.293 44.807 45.100 -0.000 0.000 0.935 335 G HN 0.990 nan 8.290 nan 0.000 0.512 336 P HA 0.493 nan 4.420 nan 0.000 0.281 336 P C 1.425 178.718 177.300 -0.011 0.000 1.281 336 P CA -0.011 63.083 63.100 -0.010 0.000 0.811 336 P CB 0.665 32.355 31.700 -0.017 0.000 1.154 337 c N 0.282 118.876 118.600 -0.010 0.000 2.347 337 c HA -0.226 4.345 4.570 0.002 0.000 0.270 337 c C 2.367 176.441 174.090 -0.026 0.000 1.145 337 c CA 1.984 58.307 56.329 -0.010 0.000 1.802 337 c CB -1.940 40.563 42.510 -0.012 0.000 2.084 337 c HN 0.776 nan 8.230 nan 0.000 0.446 338 E N 1.485 121.658 120.200 -0.045 0.000 2.409 338 E HA -0.037 4.314 4.350 0.002 0.000 0.198 338 E C 0.673 177.241 176.600 -0.053 0.000 1.024 338 E CA 0.693 57.056 56.400 -0.062 0.000 0.861 338 E CB -0.316 29.337 29.700 -0.078 0.000 0.788 338 E HN 0.611 nan 8.360 nan 0.000 0.521 339 S N 1.185 116.859 115.700 -0.042 0.000 2.537 339 S HA 0.042 4.513 4.470 0.002 0.000 0.286 339 S C 0.383 174.954 174.600 -0.048 0.000 1.299 339 S CA -0.268 57.906 58.200 -0.043 0.000 1.067 339 S CB 0.805 63.986 63.200 -0.031 0.000 0.864 339 S HN 0.291 nan 8.310 nan 0.000 0.494 340 N N 1.999 120.670 118.700 -0.049 0.000 2.207 340 N HA 0.185 4.926 4.740 0.002 0.000 0.182 340 N C 1.110 176.599 175.510 -0.035 0.000 1.020 340 N CA 0.364 53.392 53.050 -0.037 0.000 0.858 340 N CB -0.096 38.375 38.487 -0.026 0.000 0.991 340 N HN 0.886 nan 8.380 nan 0.000 0.427 341 G N 1.093 109.873 108.800 -0.033 0.000 2.632 341 G HA2 -0.220 3.741 3.960 0.002 0.000 0.224 341 G HA3 -0.220 3.741 3.960 0.002 0.000 0.224 341 G C -1.264 173.622 174.900 -0.023 0.000 1.341 341 G CA -0.602 44.488 45.100 -0.017 0.000 0.880 341 G HN 0.162 nan 8.290 nan 0.000 0.566 342 D N 0.503 120.875 120.400 -0.047 0.000 2.400 342 D HA 0.275 4.916 4.640 0.002 0.000 0.238 342 D C 1.692 177.867 176.300 -0.208 0.000 1.157 342 D CA 0.109 53.953 54.000 -0.259 0.000 0.889 342 D CB 0.867 41.283 40.800 -0.639 0.000 1.199 342 D HN 0.547 nan 8.370 nan 0.000 0.436 343 K N 0.728 120.998 120.400 -0.218 0.000 2.001 343 K HA -0.183 4.138 4.320 0.002 0.000 0.214 343 K C 0.145 176.764 176.600 0.031 0.000 1.050 343 K CA 1.091 57.337 56.287 -0.067 0.000 0.934 343 K CB -0.124 32.329 32.500 -0.079 0.000 0.718 343 K HN 0.598 nan 8.250 nan 0.000 0.443 344 W N 0.195 121.460 121.300 -0.057 0.000 5.158 344 W HA -0.180 4.481 4.660 0.001 0.000 0.393 344 W C -0.594 175.876 176.519 -0.082 0.000 1.508 344 W CA -0.831 56.474 57.345 -0.066 0.000 0.901 344 W CB -1.767 27.648 29.460 -0.075 0.000 2.676 344 W HN 0.110 nan 8.180 nan 0.000 1.392 345 L N 1.521 122.774 121.223 0.050 0.000 2.795 345 L HA 0.246 4.587 4.340 0.002 0.000 0.290 345 L C 1.148 178.021 176.870 0.005 0.000 1.206 345 L CA 2.318 57.145 54.840 -0.021 0.000 0.919 345 L CB -0.562 41.468 42.059 -0.048 0.000 1.227 345 L HN 0.585 nan 8.230 nan 0.000 0.483 346 G N 2.310 111.083 108.800 -0.045 0.000 2.498 346 G HA2 0.503 4.464 3.960 0.002 0.000 0.651 346 G HA3 0.503 4.464 3.960 0.002 0.000 0.651 346 G C -0.309 174.575 174.900 -0.028 0.000 1.284 346 G CA -0.485 44.597 45.100 -0.029 0.000 0.950 346 G HN 1.723 nan 8.290 nan 0.000 0.511 347 G N -1.482 107.306 108.800 -0.020 0.000 2.435 347 G HA2 0.738 4.699 3.960 0.002 0.000 0.228 347 G HA3 0.738 4.699 3.960 0.002 0.000 0.228 347 G C -1.322 173.561 174.900 -0.029 0.000 1.198 347 G CA 0.436 45.519 45.100 -0.029 0.000 0.948 347 G HN 2.083 nan 8.290 nan 0.000 0.487 348 I N -0.453 120.085 120.570 -0.054 0.000 2.793 348 I HA 0.415 4.586 4.170 0.002 0.000 0.295 348 I C -1.134 174.850 176.117 -0.221 0.000 1.610 348 I CA -0.815 60.422 61.300 -0.105 0.000 0.986 348 I CB 2.100 40.071 38.000 -0.049 0.000 1.402 348 I HN 0.640 nan 8.210 nan 0.000 0.500 349 K N 3.598 123.661 120.400 -0.562 0.000 2.298 349 K HA 0.587 4.908 4.320 0.002 0.000 0.280 349 K C -0.322 176.186 176.600 -0.153 0.000 1.032 349 K CA 0.016 56.035 56.287 -0.446 0.000 0.958 349 K CB 1.098 33.119 32.500 -0.799 0.000 0.978 349 K HN 0.729 nan 8.250 nan 0.000 0.472 350 G N 1.706 110.499 108.800 -0.011 0.000 2.453 350 G HA2 0.530 4.491 3.960 0.002 0.000 0.323 350 G HA3 0.530 4.491 3.960 0.002 0.000 0.323 350 G C -0.490 174.510 174.900 0.166 0.000 1.198 350 G CA -0.974 44.178 45.100 0.087 0.000 0.959 350 G HN 0.737 nan 8.290 nan 0.000 0.482 351 G N -1.242 107.666 108.800 0.180 0.000 2.569 351 G HA2 0.540 4.501 3.960 0.002 0.000 0.249 351 G HA3 0.540 4.501 3.960 0.002 0.000 0.249 351 G C -1.228 173.838 174.900 0.278 0.000 1.216 351 G CA -0.207 45.005 45.100 0.187 0.000 0.845 351 G HN 1.022 nan 8.290 nan 0.000 0.568 352 F N 0.783 120.738 119.950 0.009 0.000 2.656 352 F HA 0.485 5.013 4.527 0.001 0.000 0.326 352 F C -1.358 174.347 175.800 -0.159 0.000 1.109 352 F CA -0.944 56.984 58.000 -0.119 0.000 1.086 352 F CB 0.879 39.833 39.000 -0.076 0.000 1.324 352 F HN 0.676 nan 8.300 nan 0.000 0.511 353 V N 5.349 124.688 119.914 -0.958 0.000 3.147 353 V HA 0.613 4.734 4.120 0.002 0.000 0.306 353 V C -1.562 174.031 176.094 -0.836 0.000 1.209 353 V CA -0.508 61.318 62.300 -0.790 0.000 1.023 353 V CB 2.522 34.173 31.823 -0.287 0.000 1.059 353 V HN 0.918 nan 8.190 nan 0.000 0.435 354 H N 2.332 121.199 119.070 -0.338 0.000 2.502 354 H HA 0.614 5.171 4.556 0.002 0.000 0.338 354 H C -0.516 174.835 175.328 0.038 0.000 1.155 354 H CA -0.349 55.610 56.048 -0.149 0.000 1.237 354 H CB 1.536 31.237 29.762 -0.103 0.000 1.534 354 H HN 0.626 nan 8.280 nan 0.000 0.523 355 Q N 2.261 122.220 119.800 0.265 0.000 2.674 355 Q HA 0.260 4.601 4.340 0.002 0.000 0.249 355 Q C -0.956 175.171 176.000 0.211 0.000 1.011 355 Q CA -0.709 55.256 55.803 0.271 0.000 0.734 355 Q CB 0.396 29.413 28.738 0.466 0.000 1.201 355 Q HN 0.577 nan 8.270 nan 0.000 0.498 356 R N 3.013 123.605 120.500 0.153 0.000 2.296 356 R HA 0.292 4.633 4.340 0.002 0.000 0.323 356 R C 0.167 176.532 176.300 0.109 0.000 1.067 356 R CA 0.437 56.603 56.100 0.110 0.000 0.946 356 R CB 0.521 30.862 30.300 0.068 0.000 0.991 356 R HN 0.444 nan 8.270 nan 0.000 0.448 357 M N 1.067 120.735 119.600 0.115 0.000 2.792 357 M HA 0.398 4.879 4.480 0.002 0.000 0.294 357 M C 1.157 177.495 176.300 0.063 0.000 1.215 357 M CA -0.796 54.563 55.300 0.098 0.000 0.883 357 M CB 0.951 33.623 32.600 0.120 0.000 1.620 357 M HN 0.543 nan 8.290 nan 0.000 0.511 358 A N 0.739 123.588 122.820 0.047 0.000 1.902 358 A HA -0.068 4.253 4.320 0.002 0.000 0.217 358 A C 1.373 178.974 177.584 0.029 0.000 1.181 358 A CA 2.157 54.212 52.037 0.030 0.000 0.623 358 A CB -0.574 18.439 19.000 0.022 0.000 0.818 358 A HN 0.833 nan 8.150 nan 0.000 0.443 359 S N -2.048 113.673 115.700 0.035 0.000 2.977 359 S HA 0.490 4.961 4.470 0.002 0.000 0.250 359 S C -0.322 174.305 174.600 0.044 0.000 1.005 359 S CA -0.489 57.730 58.200 0.031 0.000 1.081 359 S CB 0.193 63.405 63.200 0.020 0.000 1.018 359 S HN 0.537 nan 8.310 nan 0.000 0.539 360 K N 0.805 121.247 120.400 0.070 0.000 2.579 360 K HA 0.679 5.000 4.320 0.002 0.000 0.284 360 K C -2.351 174.336 176.600 0.146 0.000 0.990 360 K CA -0.886 55.465 56.287 0.107 0.000 0.880 360 K CB 2.050 34.618 32.500 0.113 0.000 1.488 360 K HN 0.186 nan 8.250 nan 0.000 0.425 361 I N 1.470 122.147 120.570 0.180 0.000 2.497 361 I HA 0.409 4.580 4.170 0.002 0.000 0.284 361 I C -0.667 175.512 176.117 0.103 0.000 1.060 361 I CA -0.083 61.307 61.300 0.150 0.000 1.071 361 I CB 1.660 39.718 38.000 0.098 0.000 1.216 361 I HN 0.626 nan 8.210 nan 0.000 0.442 362 G N 6.745 115.561 108.800 0.027 0.000 2.356 362 G HA2 0.532 4.493 3.960 0.002 0.000 0.298 362 G HA3 0.532 4.493 3.960 0.002 0.000 0.298 362 G C -0.642 174.077 174.900 -0.302 0.000 1.145 362 G CA -0.631 44.160 45.100 -0.514 0.000 0.850 362 G HN 0.601 nan 8.290 nan 0.000 0.487 363 R N 1.589 121.794 120.500 -0.493 0.000 2.371 363 R HA 0.203 4.544 4.340 0.002 0.000 0.312 363 R C -1.383 174.522 176.300 -0.658 0.000 0.980 363 R CA -0.542 55.342 56.100 -0.360 0.000 0.867 363 R CB 1.670 31.976 30.300 0.011 0.000 1.163 363 R HN 0.551 nan 8.270 nan 0.000 0.492 364 W N 3.226 124.144 121.300 -0.637 0.000 2.390 364 W HA 0.363 5.024 4.660 0.001 0.000 0.312 364 W C -0.264 175.920 176.519 -0.557 0.000 1.123 364 W CA -0.218 56.808 57.345 -0.532 0.000 1.202 364 W CB 0.621 29.743 29.460 -0.563 0.000 1.251 364 W HN 0.406 nan 8.180 nan 0.000 0.511 365 Y N 1.130 121.548 120.300 0.197 0.000 2.536 365 Y HA 0.602 5.153 4.550 0.001 0.000 0.347 365 Y C 0.327 176.330 175.900 0.171 0.000 1.000 365 Y CA -1.461 56.768 58.100 0.215 0.000 1.051 365 Y CB 2.028 40.589 38.460 0.169 0.000 1.259 365 Y HN 0.330 nan 8.280 nan 0.000 0.468 366 S N 2.162 118.040 115.700 0.297 0.000 2.599 366 S HA 0.946 5.417 4.470 0.002 0.000 0.294 366 S C -1.005 173.704 174.600 0.182 0.000 1.094 366 S CA -0.929 57.390 58.200 0.199 0.000 0.931 366 S CB 2.612 65.867 63.200 0.092 0.000 1.093 366 S HN 0.911 nan 8.310 nan 0.000 0.488 367 R N 0.022 120.615 120.500 0.156 0.000 2.604 367 R HA 0.468 4.809 4.340 0.002 0.000 0.261 367 R C -0.560 175.786 176.300 0.077 0.000 1.080 367 R CA -0.487 55.670 56.100 0.095 0.000 0.917 367 R CB 0.653 30.982 30.300 0.048 0.000 1.252 367 R HN 0.856 nan 8.270 nan 0.000 0.456 368 T N 0.410 114.987 114.554 0.038 0.000 2.791 368 T HA 0.058 4.409 4.350 0.002 0.000 0.323 368 T C 1.321 176.032 174.700 0.019 0.000 1.082 368 T CA -0.241 61.872 62.100 0.021 0.000 1.084 368 T CB 0.541 69.400 68.868 -0.015 0.000 0.992 368 T HN 0.650 nan 8.240 nan 0.000 0.547 369 M N 0.834 120.442 119.600 0.013 0.000 2.102 369 M HA 0.041 4.522 4.480 0.002 0.000 0.259 369 M C 1.794 178.087 176.300 -0.011 0.000 1.083 369 M CA 0.776 56.083 55.300 0.011 0.000 1.141 369 M CB -0.527 32.079 32.600 0.010 0.000 1.318 369 M HN 0.789 nan 8.290 nan 0.000 0.421 370 S N 1.125 116.813 115.700 -0.021 0.000 2.563 370 S HA -0.046 4.425 4.470 0.002 0.000 0.294 370 S C 0.905 175.468 174.600 -0.061 0.000 1.279 370 S CA 0.212 58.391 58.200 -0.036 0.000 1.069 370 S CB 0.473 63.652 63.200 -0.035 0.000 0.828 370 S HN 0.224 nan 8.310 nan 0.000 0.497 371 K N 2.172 122.526 120.400 -0.077 0.000 2.365 371 K HA -0.041 4.280 4.320 0.002 0.000 0.199 371 K C 1.774 178.281 176.600 -0.155 0.000 1.045 371 K CA 1.469 57.680 56.287 -0.127 0.000 0.962 371 K CB -0.049 32.363 32.500 -0.146 0.000 0.759 371 K HN 0.871 nan 8.250 nan 0.000 0.469 372 T N -3.303 111.187 114.554 -0.107 0.000 2.959 372 T HA 0.159 4.510 4.350 0.002 0.000 0.254 372 T C 0.590 175.242 174.700 -0.080 0.000 1.003 372 T CA -0.458 61.588 62.100 -0.089 0.000 0.950 372 T CB 0.197 69.040 68.868 -0.042 0.000 1.090 372 T HN -0.047 nan 8.240 nan 0.000 0.503 373 N N 0.959 119.608 118.700 -0.084 0.000 2.545 373 N HA 0.402 5.143 4.740 0.002 0.000 0.289 373 N C -0.780 174.645 175.510 -0.141 0.000 1.279 373 N CA -1.001 51.984 53.050 -0.108 0.000 0.824 373 N CB 1.613 40.059 38.487 -0.068 0.000 1.395 373 N HN 0.036 nan 8.380 nan 0.000 0.526 374 R N 1.265 121.629 120.500 -0.228 0.000 4.071 374 R HA 0.346 4.687 4.340 0.002 0.000 0.220 374 R C -0.580 175.673 176.300 -0.077 0.000 1.614 374 R CA -0.080 55.852 56.100 -0.279 0.000 1.505 374 R CB -0.441 29.360 30.300 -0.832 0.000 1.384 374 R HN 0.395 nan 8.270 nan 0.000 0.758 375 M N 0.323 119.909 119.600 -0.022 0.000 2.395 375 M HA 0.411 4.892 4.480 0.002 0.000 0.307 375 M C 0.569 176.884 176.300 0.025 0.000 1.091 375 M CA -0.528 54.789 55.300 0.029 0.000 0.919 375 M CB 1.737 34.348 32.600 0.019 0.000 1.662 375 M HN 0.580 nan 8.290 nan 0.000 0.440 376 G N 2.610 111.433 108.800 0.039 0.000 2.880 376 G HA2 -0.019 3.941 3.960 0.002 0.000 0.617 376 G HA3 -0.019 3.941 3.960 0.002 0.000 0.617 376 G C -1.099 173.816 174.900 0.025 0.000 1.493 376 G CA -0.377 44.737 45.100 0.024 0.000 0.916 376 G HN 0.837 nan 8.290 nan 0.000 0.553 377 M N 0.504 120.107 119.600 0.005 0.000 2.307 377 M HA 0.528 5.009 4.480 0.002 0.000 0.279 377 M C -0.910 175.367 176.300 -0.038 0.000 1.080 377 M CA -0.369 54.932 55.300 0.002 0.000 0.964 377 M CB 1.508 34.108 32.600 -0.000 0.000 1.825 377 M HN 0.790 nan 8.290 nan 0.000 0.489 378 E N 4.024 124.223 120.200 -0.002 0.000 2.263 378 E HA 0.657 5.008 4.350 0.002 0.000 0.264 378 E C -1.280 175.282 176.600 -0.062 0.000 0.923 378 E CA -1.101 55.258 56.400 -0.070 0.000 0.802 378 E CB 2.534 32.179 29.700 -0.091 0.000 1.228 378 E HN 0.627 nan 8.360 nan 0.000 0.417 379 L N 2.246 123.363 121.223 -0.176 0.000 2.325 379 L HA 0.462 4.803 4.340 0.002 0.000 0.279 379 L C -1.373 175.351 176.870 -0.243 0.000 1.054 379 L CA -0.651 54.124 54.840 -0.109 0.000 0.804 379 L CB 0.621 42.610 42.059 -0.116 0.000 1.200 379 L HN 0.652 nan 8.230 nan 0.000 0.436 380 Y N 2.175 122.501 120.300 0.045 0.000 2.512 380 Y HA 0.589 5.140 4.550 0.002 0.000 0.348 380 Y C -0.339 175.494 175.900 -0.111 0.000 0.990 380 Y CA -0.488 57.612 58.100 0.001 0.000 1.033 380 Y CB 2.349 40.829 38.460 0.033 0.000 1.259 380 Y HN 0.232 nan 8.280 nan 0.000 0.461 381 V N 3.355 123.174 119.914 -0.158 0.000 3.078 381 V HA 0.781 4.902 4.120 0.002 0.000 0.311 381 V C -1.584 174.312 176.094 -0.330 0.000 1.138 381 V CA -0.663 61.250 62.300 -0.645 0.000 1.007 381 V CB 2.290 33.294 31.823 -1.366 0.000 1.045 381 V HN 0.747 nan 8.190 nan 0.000 0.432 382 R N 3.619 123.859 120.500 -0.433 0.000 2.658 382 R HA 0.295 4.636 4.340 0.002 0.000 0.287 382 R C -2.306 173.841 176.300 -0.255 0.000 1.209 382 R CA -0.372 55.622 56.100 -0.176 0.000 1.046 382 R CB 1.127 31.419 30.300 -0.014 0.000 1.247 382 R HN 0.750 nan 8.270 nan 0.000 0.405 383 Y N 3.460 123.699 120.300 -0.103 0.000 2.313 383 Y HA 0.255 4.806 4.550 0.001 0.000 0.332 383 Y C 0.794 176.680 175.900 -0.022 0.000 1.071 383 Y CA 0.492 58.557 58.100 -0.059 0.000 1.169 383 Y CB 0.773 39.201 38.460 -0.052 0.000 1.192 383 Y HN 0.631 nan 8.280 nan 0.000 0.487 384 D N 0.490 120.964 120.400 0.124 0.000 8.589 384 D HA -0.029 4.611 4.640 0.002 0.000 0.344 384 D C 0.297 176.618 176.300 0.036 0.000 2.817 384 D CA 1.680 55.727 54.000 0.077 0.000 1.929 384 D CB -0.555 40.292 40.800 0.079 0.000 1.170 384 D HN 1.103 nan 8.370 nan 0.000 1.202 385 G N -0.285 108.524 108.800 0.016 0.000 2.661 385 G HA2 0.195 4.156 3.960 0.002 0.000 0.685 385 G HA3 0.195 4.156 3.960 0.002 0.000 0.685 385 G C -1.344 173.531 174.900 -0.041 0.000 1.298 385 G CA 0.214 45.308 45.100 -0.009 0.000 0.855 385 G HN 0.801 nan 8.290 nan 0.000 0.560 386 D N 0.886 121.251 120.400 -0.058 0.000 2.460 386 D HA 0.531 5.172 4.640 0.002 0.000 0.232 386 D C -0.516 175.690 176.300 -0.157 0.000 1.079 386 D CA -2.048 51.888 54.000 -0.107 0.000 0.864 386 D CB 1.559 42.343 40.800 -0.025 0.000 1.048 386 D HN 0.066 nan 8.370 nan 0.000 0.523 387 P HA -0.135 nan 4.420 nan 0.000 0.220 387 P C 1.229 178.400 177.300 -0.216 0.000 1.144 387 P CA 0.763 63.605 63.100 -0.429 0.000 0.800 387 P CB 0.140 31.254 31.700 -0.977 0.000 0.772 388 W N 0.973 122.096 121.300 -0.294 0.000 2.467 388 W HA 0.017 4.678 4.660 0.001 0.000 0.275 388 W C 1.750 178.205 176.519 -0.106 0.000 1.239 388 W CA 2.035 59.282 57.345 -0.165 0.000 1.266 388 W CB -1.383 28.024 29.460 -0.089 0.000 1.112 388 W HN 0.161 nan 8.180 nan 0.000 0.576 389 T N -4.383 110.246 114.554 0.125 0.000 3.275 389 T HA 0.163 4.514 4.350 0.002 0.000 0.298 389 T C -0.309 174.399 174.700 0.012 0.000 0.988 389 T CA -0.290 61.845 62.100 0.058 0.000 0.936 389 T CB 0.115 69.022 68.868 0.065 0.000 1.159 389 T HN -0.286 nan 8.240 nan 0.000 0.519 390 D N 2.127 122.517 120.400 -0.016 0.000 2.392 390 D HA 0.308 4.949 4.640 0.002 0.000 0.228 390 D C 0.816 177.087 176.300 -0.048 0.000 1.074 390 D CA -0.064 53.916 54.000 -0.034 0.000 0.838 390 D CB 2.135 42.905 40.800 -0.049 0.000 1.067 390 D HN 0.405 nan 8.370 nan 0.000 0.511 391 S N 1.104 116.782 115.700 -0.037 0.000 2.548 391 S HA -0.010 4.461 4.470 0.002 0.000 0.215 391 S C 0.278 174.840 174.600 -0.064 0.000 0.976 391 S CA -0.445 57.729 58.200 -0.043 0.000 0.908 391 S CB 0.040 63.227 63.200 -0.022 0.000 0.781 391 S HN 0.300 nan 8.310 nan 0.000 0.519 392 D N 3.426 123.792 120.400 -0.057 0.000 2.487 392 D HA 0.459 5.100 4.640 0.002 0.000 0.243 392 D C 0.461 176.708 176.300 -0.088 0.000 1.154 392 D CA 0.423 54.387 54.000 -0.060 0.000 0.876 392 D CB 0.364 41.139 40.800 -0.041 0.000 1.161 392 D HN 0.460 nan 8.370 nan 0.000 0.478 393 A N 2.526 125.287 122.820 -0.099 0.000 2.507 393 A HA 0.159 4.480 4.320 0.002 0.000 0.235 393 A C 0.065 177.590 177.584 -0.099 0.000 1.070 393 A CA -0.384 51.573 52.037 -0.135 0.000 0.768 393 A CB 0.106 19.032 19.000 -0.123 0.000 1.011 393 A HN 0.469 nan 8.150 nan 0.000 0.502 394 L N 0.706 121.849 121.223 -0.133 0.000 2.464 394 L HA 0.269 4.610 4.340 0.002 0.000 0.264 394 L C 1.106 178.048 176.870 0.120 0.000 1.199 394 L CA 0.681 55.498 54.840 -0.038 0.000 0.818 394 L CB 0.474 42.462 42.059 -0.118 0.000 1.102 394 L HN 0.711 nan 8.230 nan 0.000 0.473 395 T N 3.421 118.049 114.554 0.122 0.000 2.723 395 T HA 0.249 4.599 4.350 0.002 0.000 0.297 395 T C 0.039 174.780 174.700 0.068 0.000 0.925 395 T CA -0.467 61.683 62.100 0.083 0.000 1.030 395 T CB 0.047 68.924 68.868 0.014 0.000 0.905 395 T HN 0.331 nan 8.240 nan 0.000 0.502 396 L N 3.867 125.088 121.223 -0.004 0.000 2.525 396 L HA 0.206 4.547 4.340 0.002 0.000 0.278 396 L C 1.065 177.771 176.870 -0.275 0.000 1.218 396 L CA 0.859 55.449 54.840 -0.417 0.000 0.878 396 L CB 0.947 42.851 42.059 -0.259 0.000 1.127 396 L HN 0.580 nan 8.230 nan 0.000 0.492 397 S N 2.310 117.804 115.700 -0.344 0.000 2.733 397 S HA 0.605 5.076 4.470 0.002 0.000 0.247 397 S C 0.023 174.588 174.600 -0.057 0.000 1.043 397 S CA 0.220 58.359 58.200 -0.102 0.000 1.066 397 S CB -0.512 62.703 63.200 0.026 0.000 1.045 397 S HN 1.392 nan 8.310 nan 0.000 0.586 398 G N 0.203 108.916 108.800 -0.144 0.000 2.317 398 G HA2 0.139 4.100 3.960 0.002 0.000 0.445 398 G HA3 0.139 4.100 3.960 0.002 0.000 0.445 398 G C -1.570 173.266 174.900 -0.107 0.000 1.486 398 G CA -0.579 44.479 45.100 -0.071 0.000 0.991 398 G HN 0.321 nan 8.290 nan 0.000 0.660 399 V N 2.772 122.655 119.914 -0.051 0.000 2.304 399 V HA 0.301 4.422 4.120 0.002 0.000 0.269 399 V C 1.477 177.524 176.094 -0.077 0.000 1.036 399 V CA -0.141 62.124 62.300 -0.058 0.000 0.840 399 V CB 0.862 32.678 31.823 -0.012 0.000 1.036 399 V HN 0.771 nan 8.190 nan 0.000 0.466 400 M N 3.572 123.046 119.600 -0.209 0.000 2.288 400 M HA 0.101 4.582 4.480 0.002 0.000 0.266 400 M C 0.064 176.262 176.300 -0.171 0.000 1.072 400 M CA 1.301 56.334 55.300 -0.445 0.000 1.132 400 M CB 0.325 32.457 32.600 -0.780 0.000 1.386 400 M HN 0.438 nan 8.290 nan 0.000 0.432 401 V N -0.164 119.695 119.914 -0.092 0.000 2.808 401 V HA 0.230 4.351 4.120 0.002 0.000 0.308 401 V C -0.266 175.821 176.094 -0.012 0.000 1.099 401 V CA -1.179 61.106 62.300 -0.025 0.000 0.920 401 V CB 1.932 33.754 31.823 -0.002 0.000 1.014 401 V HN 0.309 nan 8.190 nan 0.000 0.425 402 S N 4.955 120.653 115.700 -0.004 0.000 2.592 402 S HA 0.280 4.751 4.470 0.002 0.000 0.271 402 S C 1.225 175.831 174.600 0.010 0.000 1.326 402 S CA -0.451 57.751 58.200 0.003 0.000 1.024 402 S CB 0.959 64.160 63.200 0.002 0.000 0.921 402 S HN 0.992 nan 8.310 nan 0.000 0.527 403 I N -0.437 120.139 120.570 0.011 0.000 3.164 403 I HA 0.054 4.225 4.170 0.002 0.000 0.278 403 I C 1.051 177.178 176.117 0.017 0.000 1.320 403 I CA 1.224 62.532 61.300 0.013 0.000 1.422 403 I CB -1.750 36.255 38.000 0.009 0.000 1.066 403 I HN 0.823 nan 8.210 nan 0.000 0.503 404 E N 0.444 120.653 120.200 0.016 0.000 2.452 404 E HA 0.114 4.465 4.350 0.002 0.000 0.197 404 E C 0.352 176.964 176.600 0.020 0.000 1.022 404 E CA 0.005 56.415 56.400 0.016 0.000 0.890 404 E CB 0.481 30.188 29.700 0.011 0.000 0.918 404 E HN 0.499 nan 8.360 nan 0.000 0.496 405 E N 0.817 121.031 120.200 0.023 0.000 2.222 405 E HA 0.282 4.633 4.350 0.002 0.000 0.267 405 E C -2.521 174.114 176.600 0.058 0.000 0.963 405 E CA -2.269 54.148 56.400 0.028 0.000 0.837 405 E CB 1.497 31.206 29.700 0.016 0.000 1.183 405 E HN -0.038 nan 8.360 nan 0.000 0.403 406 P HA 0.249 nan 4.420 nan 0.000 0.285 406 P C -0.602 176.835 177.300 0.229 0.000 1.259 406 P CA -0.456 62.756 63.100 0.186 0.000 0.794 406 P CB 0.966 32.769 31.700 0.171 0.000 0.940 407 G N 2.507 111.487 108.800 0.300 0.000 2.782 407 G HA2 0.437 4.398 3.960 0.002 0.000 0.289 407 G HA3 0.437 4.398 3.960 0.002 0.000 0.289 407 G C -1.029 174.084 174.900 0.354 0.000 1.463 407 G CA -0.403 44.858 45.100 0.268 0.000 1.019 407 G HN 0.357 nan 8.290 nan 0.000 0.536 408 W N 0.927 122.292 121.300 0.108 0.000 2.754 408 W HA 0.496 5.157 4.660 0.001 0.000 0.644 408 W C 0.092 176.818 176.519 0.346 0.000 2.068 408 W CA -0.797 56.670 57.345 0.203 0.000 0.953 408 W CB -0.534 29.014 29.460 0.147 0.000 3.251 408 W HN 0.327 nan 8.180 nan 0.000 0.680 409 Y N 2.029 122.599 120.300 0.450 0.000 2.610 409 Y HA 0.242 4.793 4.550 0.002 0.000 0.332 409 Y C 0.727 176.844 175.900 0.362 0.000 1.201 409 Y CA -0.780 57.537 58.100 0.362 0.000 1.465 409 Y CB -0.398 38.294 38.460 0.387 0.000 1.283 409 Y HN -0.040 nan 8.280 nan 0.000 0.563 410 S N 3.944 119.887 115.700 0.404 0.000 2.568 410 S HA 0.916 5.387 4.470 0.002 0.000 0.293 410 S C -1.056 173.737 174.600 0.322 0.000 1.089 410 S CA -0.842 57.504 58.200 0.244 0.000 0.945 410 S CB 1.927 65.198 63.200 0.117 0.000 1.077 410 S HN 0.454 nan 8.310 nan 0.000 0.485 411 F N -1.452 118.658 119.950 0.266 0.000 2.715 411 F HA 0.976 5.504 4.527 0.001 0.000 0.318 411 F C -0.090 175.871 175.800 0.268 0.000 1.141 411 F CA -1.074 57.083 58.000 0.263 0.000 0.950 411 F CB 0.912 40.101 39.000 0.315 0.000 1.374 411 F HN 0.878 nan 8.300 nan 0.000 0.477 412 G N 0.029 109.070 108.800 0.401 0.000 2.481 412 G HA2 0.759 4.720 3.960 0.002 0.000 0.315 412 G HA3 0.759 4.720 3.960 0.002 0.000 0.315 412 G C -1.978 173.193 174.900 0.451 0.000 1.231 412 G CA -0.940 44.290 45.100 0.216 0.000 0.968 412 G HN 1.086 nan 8.290 nan 0.000 0.482 413 F N -1.533 118.545 119.950 0.213 0.000 2.741 413 F HA 0.801 5.329 4.527 0.001 0.000 0.313 413 F C -1.027 174.856 175.800 0.137 0.000 1.153 413 F CA -1.403 56.734 58.000 0.229 0.000 0.931 413 F CB 1.475 40.678 39.000 0.338 0.000 1.335 413 F HN 0.438 nan 8.300 nan 0.000 0.460 414 E N 2.006 122.424 120.200 0.362 0.000 2.256 414 E HA 0.529 4.880 4.350 0.002 0.000 0.268 414 E C -1.172 175.585 176.600 0.262 0.000 0.877 414 E CA -0.779 55.727 56.400 0.176 0.000 0.757 414 E CB 3.032 32.808 29.700 0.127 0.000 1.183 414 E HN 0.531 nan 8.360 nan 0.000 0.418 415 I N 2.205 122.882 120.570 0.178 0.000 2.472 415 I HA 0.225 4.396 4.170 0.002 0.000 0.290 415 I C 0.256 176.421 176.117 0.081 0.000 1.016 415 I CA -0.637 60.760 61.300 0.161 0.000 1.348 415 I CB 0.687 38.764 38.000 0.130 0.000 1.417 415 I HN 0.221 nan 8.210 nan 0.000 0.521 416 K N 4.466 124.904 120.400 0.064 0.000 2.292 416 K HA 0.251 4.572 4.320 0.002 0.000 0.270 416 K C -0.652 175.960 176.600 0.019 0.000 1.062 416 K CA -0.613 55.694 56.287 0.035 0.000 0.916 416 K CB 1.246 33.760 32.500 0.023 0.000 1.166 416 K HN 0.483 nan 8.250 nan 0.000 0.458 417 D N 1.809 122.216 120.400 0.012 0.000 2.447 417 D HA 0.084 4.725 4.640 0.002 0.000 0.265 417 D C 1.132 177.435 176.300 0.003 0.000 1.250 417 D CA -0.277 53.725 54.000 0.004 0.000 1.046 417 D CB 0.972 41.771 40.800 -0.003 0.000 1.095 417 D HN 0.121 nan 8.370 nan 0.000 0.555 418 K N 0.172 120.572 120.400 0.000 0.000 2.063 418 K HA -0.123 4.198 4.320 0.002 0.000 0.208 418 K C 1.059 177.661 176.600 0.002 0.000 1.048 418 K CA 1.485 57.773 56.287 0.000 0.000 0.928 418 K CB -0.088 32.411 32.500 -0.002 0.000 0.713 418 K HN 0.472 nan 8.250 nan 0.000 0.442 419 K N -0.884 119.517 120.400 0.003 0.000 2.517 419 K HA 0.156 4.477 4.320 0.002 0.000 0.210 419 K C 0.427 177.031 176.600 0.007 0.000 1.166 419 K CA -0.009 56.281 56.287 0.004 0.000 1.030 419 K CB 0.664 33.165 32.500 0.002 0.000 0.974 419 K HN 0.192 nan 8.250 nan 0.000 0.585 420 c N -0.739 117.866 118.600 0.007 0.000 3.318 420 c HA 0.579 5.150 4.570 0.002 0.000 0.322 420 c C -1.640 172.457 174.090 0.012 0.000 1.398 420 c CA -1.237 55.098 56.329 0.011 0.000 1.339 420 c CB 1.520 44.036 42.510 0.009 0.000 1.668 420 c HN 0.064 nan 8.230 nan 0.000 0.462 421 D N 0.564 120.974 120.400 0.017 0.000 2.181 421 D HA 0.591 5.232 4.640 0.002 0.000 0.248 421 D C -0.702 175.595 176.300 -0.004 0.000 1.020 421 D CA -0.194 53.817 54.000 0.019 0.000 0.891 421 D CB 1.980 42.803 40.800 0.038 0.000 1.187 421 D HN 0.512 nan 8.370 nan 0.000 0.443 422 V N 3.861 123.761 119.914 -0.023 0.000 2.326 422 V HA 0.285 4.406 4.120 0.002 0.000 0.281 422 V C -2.204 173.798 176.094 -0.153 0.000 1.015 422 V CA -1.565 60.680 62.300 -0.091 0.000 0.823 422 V CB 1.445 33.210 31.823 -0.097 0.000 1.009 422 V HN 0.393 nan 8.190 nan 0.000 0.436 423 P HA 0.327 nan 4.420 nan 0.000 0.275 423 P C -0.651 176.360 177.300 -0.483 0.000 1.227 423 P CA -0.031 62.920 63.100 -0.248 0.000 0.781 423 P CB 1.213 32.834 31.700 -0.131 0.000 0.906 424 c N 3.095 121.339 118.600 -0.594 0.000 3.154 424 c HA 0.635 5.206 4.570 0.002 0.000 0.312 424 c C -0.395 173.379 174.090 -0.527 0.000 1.349 424 c CA -0.525 55.349 56.329 -0.759 0.000 1.518 424 c CB 1.877 43.589 42.510 -1.329 0.000 1.934 424 c HN 0.451 nan 8.230 nan 0.000 0.462 425 I N 1.882 122.298 120.570 -0.257 0.000 2.500 425 I HA 0.423 4.594 4.170 0.002 0.000 0.286 425 I C 0.413 176.431 176.117 -0.165 0.000 1.063 425 I CA 0.385 61.599 61.300 -0.143 0.000 1.062 425 I CB 1.165 39.169 38.000 0.007 0.000 1.223 425 I HN 0.909 nan 8.210 nan 0.000 0.435 426 G N 6.500 114.966 108.800 -0.556 0.000 2.451 426 G HA2 0.755 4.716 3.960 0.002 0.000 0.303 426 G HA3 0.755 4.716 3.960 0.002 0.000 0.303 426 G C -0.697 173.835 174.900 -0.613 0.000 1.166 426 G CA -0.352 44.258 45.100 -0.817 0.000 0.884 426 G HN 0.496 nan 8.290 nan 0.000 0.514 427 I N 0.599 121.105 120.570 -0.107 0.000 2.531 427 I HA 0.166 4.337 4.170 0.002 0.000 0.283 427 I C -0.014 176.245 176.117 0.237 0.000 1.083 427 I CA -0.498 60.856 61.300 0.089 0.000 1.071 427 I CB 2.113 40.160 38.000 0.078 0.000 1.210 427 I HN 0.601 nan 8.210 nan 0.000 0.450 428 E N 7.851 128.269 120.200 0.363 0.000 2.299 428 E HA 0.239 4.590 4.350 0.002 0.000 0.272 428 E C -0.929 175.765 176.600 0.157 0.000 1.043 428 E CA -0.155 56.423 56.400 0.297 0.000 0.895 428 E CB 0.733 30.640 29.700 0.344 0.000 1.011 428 E HN 0.544 nan 8.360 nan 0.000 0.432 429 M N 5.258 124.860 119.600 0.004 0.000 2.131 429 M HA 0.208 4.689 4.480 0.002 0.000 0.345 429 M C -0.912 175.100 176.300 -0.480 0.000 1.060 429 M CA -0.783 54.436 55.300 -0.135 0.000 1.011 429 M CB 1.535 34.081 32.600 -0.091 0.000 1.328 429 M HN 0.244 nan 8.290 nan 0.000 0.396 430 V N 3.047 122.510 119.914 -0.750 0.000 2.637 430 V HA -0.004 4.117 4.120 0.002 0.000 0.296 430 V C 0.657 176.202 176.094 -0.915 0.000 1.046 430 V CA -0.091 61.548 62.300 -1.101 0.000 1.066 430 V CB 0.184 30.755 31.823 -2.086 0.000 0.968 430 V HN 0.619 nan 8.190 nan 0.000 0.483 431 H N 2.914 121.592 119.070 -0.653 0.000 2.726 431 H HA 0.204 4.761 4.556 0.002 0.000 0.244 431 H C -0.316 174.571 175.328 -0.736 0.000 1.669 431 H CA -0.574 55.116 56.048 -0.597 0.000 1.293 431 H CB 0.211 29.574 29.762 -0.666 0.000 1.640 431 H HN 0.640 nan 8.280 nan 0.000 0.553 432 D N 1.131 121.262 120.400 -0.449 0.000 2.325 432 D HA 0.131 4.772 4.640 0.002 0.000 0.251 432 D C 1.101 177.308 176.300 -0.155 0.000 1.196 432 D CA -0.319 53.548 54.000 -0.222 0.000 0.866 432 D CB 0.928 41.782 40.800 0.090 0.000 1.101 432 D HN 0.600 nan 8.370 nan 0.000 0.476 433 G N 2.039 110.719 108.800 -0.200 0.000 3.596 433 G HA2 0.553 4.513 3.960 0.002 0.000 0.274 433 G HA3 0.553 4.513 3.960 0.002 0.000 0.274 433 G C 0.623 175.456 174.900 -0.113 0.000 1.007 433 G CA 0.156 45.139 45.100 -0.195 0.000 0.825 433 G HN 0.923 nan 8.290 nan 0.000 0.508 434 G N 0.746 109.511 108.800 -0.058 0.000 2.362 434 G HA2 -0.014 3.947 3.960 0.002 0.000 0.517 434 G HA3 -0.014 3.947 3.960 0.002 0.000 0.517 434 G C 0.376 175.239 174.900 -0.062 0.000 1.256 434 G CA -0.094 44.981 45.100 -0.041 0.000 1.027 434 G HN 0.182 nan 8.290 nan 0.000 0.491 435 K N -0.041 120.331 120.400 -0.047 0.000 2.361 435 K HA 0.198 4.519 4.320 0.002 0.000 0.194 435 K C 0.386 176.975 176.600 -0.018 0.000 1.032 435 K CA 0.618 56.876 56.287 -0.049 0.000 1.048 435 K CB 0.656 33.136 32.500 -0.033 0.000 0.842 435 K HN 0.507 nan 8.250 nan 0.000 0.526 436 D N 1.630 122.024 120.400 -0.011 0.000 2.587 436 D HA 0.075 4.716 4.640 0.002 0.000 0.233 436 D C -0.162 176.161 176.300 0.038 0.000 1.213 436 D CA 0.272 54.285 54.000 0.021 0.000 0.827 436 D CB 0.707 41.519 40.800 0.020 0.000 1.006 436 D HN 0.082 nan 8.370 nan 0.000 0.490 437 T N -0.947 113.615 114.554 0.013 0.000 2.658 437 T HA 0.220 4.571 4.350 0.002 0.000 0.306 437 T C -1.196 173.458 174.700 -0.077 0.000 1.544 437 T CA -0.915 61.181 62.100 -0.007 0.000 0.991 437 T CB 0.667 69.456 68.868 -0.132 0.000 1.774 437 T HN 0.164 nan 8.240 nan 0.000 0.479 438 W N 1.533 122.562 121.300 -0.453 0.000 2.093 438 W HA 0.620 5.281 4.660 0.001 0.000 0.352 438 W C -0.816 175.583 176.519 -0.200 0.000 1.294 438 W CA -0.235 56.822 57.345 -0.480 0.000 1.290 438 W CB -0.501 28.362 29.460 -0.995 0.000 1.149 438 W HN 0.834 nan 8.180 nan 0.000 0.606 439 H N 0.769 119.764 119.070 -0.125 0.000 3.177 439 H HA 0.339 4.896 4.556 0.001 0.000 0.314 439 H C -1.072 174.207 175.328 -0.081 0.000 1.059 439 H CA 0.000 55.882 56.048 -0.277 0.000 1.515 439 H CB 1.246 30.869 29.762 -0.230 0.000 1.672 439 H HN 0.491 nan 8.280 nan 0.000 0.514 440 S N 3.006 118.605 115.700 -0.168 0.000 2.851 440 S HA 0.961 5.432 4.470 0.002 0.000 0.313 440 S C -1.417 173.150 174.600 -0.056 0.000 1.163 440 S CA -0.009 58.210 58.200 0.033 0.000 0.850 440 S CB 1.206 64.520 63.200 0.191 0.000 1.245 440 S HN 0.823 nan 8.310 nan 0.000 0.558 441 A N 0.213 123.101 122.820 0.112 0.000 2.574 441 A HA 0.863 5.184 4.320 0.002 0.000 0.297 441 A C -0.488 177.195 177.584 0.165 0.000 1.062 441 A CA -0.159 51.857 52.037 -0.035 0.000 0.686 441 A CB 0.985 19.880 19.000 -0.174 0.000 1.285 441 A HN 1.289 nan 8.150 nan 0.000 0.403 442 A N 0.300 123.160 122.820 0.066 0.000 2.239 442 A HA 0.896 5.217 4.320 0.002 0.000 0.303 442 A C 0.068 177.752 177.584 0.167 0.000 1.114 442 A CA -0.303 51.846 52.037 0.187 0.000 0.871 442 A CB 0.603 19.700 19.000 0.161 0.000 1.201 442 A HN 1.078 nan 8.150 nan 0.000 0.506 443 T N 0.684 115.360 114.554 0.203 0.000 2.949 443 T HA 0.607 4.958 4.350 0.002 0.000 0.300 443 T C -0.454 174.343 174.700 0.162 0.000 0.988 443 T CA 0.138 62.371 62.100 0.221 0.000 0.993 443 T CB 1.272 70.281 68.868 0.236 0.000 0.984 443 T HN 1.117 nan 8.240 nan 0.000 0.442 444 A N 4.246 127.166 122.820 0.168 0.000 2.305 444 A HA 0.853 5.174 4.320 0.002 0.000 0.322 444 A C -0.371 177.339 177.584 0.211 0.000 1.187 444 A CA -0.724 51.419 52.037 0.176 0.000 0.825 444 A CB 0.453 19.579 19.000 0.210 0.000 1.164 444 A HN 0.756 nan 8.150 nan 0.000 0.498 445 I N 1.608 122.287 120.570 0.182 0.000 2.474 445 I HA 0.397 4.568 4.170 0.002 0.000 0.294 445 I C -1.408 174.763 176.117 0.090 0.000 1.005 445 I CA -0.314 61.098 61.300 0.187 0.000 1.113 445 I CB 1.336 39.432 38.000 0.160 0.000 1.289 445 I HN 0.615 nan 8.210 nan 0.000 0.436 446 Y N 3.735 124.030 120.300 -0.009 0.000 2.386 446 Y HA 0.489 5.040 4.550 0.001 0.000 0.334 446 Y C -0.060 175.678 175.900 -0.270 0.000 1.002 446 Y CA -0.436 57.642 58.100 -0.037 0.000 1.068 446 Y CB 2.130 40.658 38.460 0.113 0.000 1.203 446 Y HN 0.543 nan 8.280 nan 0.000 0.443 447 c N 2.479 120.829 118.600 -0.416 0.000 2.913 447 c HA 0.560 5.131 4.570 0.002 0.000 0.322 447 c C -0.353 173.002 174.090 -1.226 0.000 1.292 447 c CA -1.260 54.551 56.329 -0.863 0.000 1.649 447 c CB 1.925 44.147 42.510 -0.481 0.000 2.139 447 c HN 0.800 nan 8.230 nan 0.000 0.475 448 L N 3.282 123.718 121.223 -1.312 0.000 2.369 448 L HA 0.573 4.914 4.340 0.002 0.000 0.279 448 L C -0.305 176.325 176.870 -0.399 0.000 1.108 448 L CA 0.773 55.085 54.840 -0.880 0.000 0.852 448 L CB -0.141 41.557 42.059 -0.602 0.000 1.169 448 L HN 0.791 nan 8.230 nan 0.000 0.452 449 M N 4.537 123.988 119.600 -0.249 0.000 2.265 449 M HA 0.710 5.191 4.480 0.002 0.000 0.262 449 M C 0.060 176.326 176.300 -0.057 0.000 1.026 449 M CA -0.199 55.021 55.300 -0.134 0.000 0.987 449 M CB 1.231 33.749 32.600 -0.138 0.000 1.937 449 M HN 0.712 nan 8.290 nan 0.000 0.481 450 G N 2.655 111.440 108.800 -0.025 0.000 2.593 450 G HA2 -0.063 3.898 3.960 0.002 0.000 0.237 450 G HA3 -0.063 3.898 3.960 0.002 0.000 0.237 450 G C -0.516 174.407 174.900 0.038 0.000 1.312 450 G CA 0.037 45.140 45.100 0.004 0.000 0.896 450 G HN 1.819 nan 8.290 nan 0.000 0.574 451 S N -1.545 114.182 115.700 0.044 0.000 2.811 451 S HA 1.047 5.518 4.470 0.002 0.000 0.311 451 S C 0.930 175.571 174.600 0.067 0.000 1.152 451 S CA 0.715 58.956 58.200 0.067 0.000 0.864 451 S CB 1.556 64.787 63.200 0.052 0.000 1.226 451 S HN 3.094 nan 8.310 nan 0.000 0.541 452 G N 0.560 109.406 108.800 0.076 0.000 2.516 452 G HA2 0.102 4.063 3.960 0.002 0.000 0.220 452 G HA3 0.102 4.063 3.960 0.002 0.000 0.220 452 G C -1.436 173.520 174.900 0.094 0.000 1.165 452 G CA 0.063 45.203 45.100 0.067 0.000 1.013 452 G HN 1.249 nan 8.290 nan 0.000 0.590 453 Q N -0.936 118.917 119.800 0.089 0.000 2.416 453 Q HA 0.742 5.083 4.340 0.002 0.000 0.281 453 Q C -0.382 175.692 176.000 0.122 0.000 1.067 453 Q CA -0.963 54.906 55.803 0.110 0.000 0.809 453 Q CB 2.543 31.330 28.738 0.083 0.000 1.418 453 Q HN 0.954 nan 8.270 nan 0.000 0.411 454 L N 1.774 123.091 121.223 0.156 0.000 2.667 454 L HA -0.133 4.208 4.340 0.002 0.000 0.278 454 L C -0.213 176.759 176.870 0.170 0.000 1.217 454 L CA 0.238 55.194 54.840 0.194 0.000 0.935 454 L CB 0.294 42.473 42.059 0.200 0.000 1.193 454 L HN 0.722 nan 8.230 nan 0.000 0.493 455 L N 5.433 126.764 121.223 0.181 0.000 2.253 455 L HA 0.203 4.544 4.340 0.002 0.000 0.205 455 L C -0.191 176.852 176.870 0.288 0.000 1.078 455 L CA 0.894 55.824 54.840 0.150 0.000 0.805 455 L CB -0.276 41.812 42.059 0.048 0.000 0.963 455 L HN 0.550 nan 8.230 nan 0.000 0.459 456 W N 0.496 121.863 121.300 0.113 0.000 2.936 456 W HA 0.342 5.003 4.660 0.001 0.000 0.338 456 W C -0.404 176.241 176.519 0.210 0.000 1.121 456 W CA -1.762 55.653 57.345 0.116 0.000 1.209 456 W CB 1.199 30.698 29.460 0.065 0.000 1.420 456 W HN 0.067 nan 8.180 nan 0.000 0.516 457 D N 0.786 121.280 120.400 0.158 0.000 2.432 457 D HA 0.503 5.144 4.640 0.002 0.000 0.258 457 D C -0.724 175.552 176.300 -0.041 0.000 1.146 457 D CA -0.202 53.854 54.000 0.093 0.000 1.015 457 D CB 1.305 42.108 40.800 0.005 0.000 1.107 457 D HN 0.089 nan 8.370 nan 0.000 0.529 458 T N -0.437 114.146 114.554 0.048 0.000 2.856 458 T HA 0.540 4.891 4.350 0.002 0.000 0.283 458 T C -0.055 174.621 174.700 -0.040 0.000 1.008 458 T CA -0.722 61.379 62.100 0.002 0.000 0.997 458 T CB 1.473 70.435 68.868 0.156 0.000 0.992 458 T HN 0.494 nan 8.240 nan 0.000 0.454 459 V N -0.034 119.835 119.914 -0.076 0.000 3.074 459 V HA 0.766 4.887 4.120 0.002 0.000 0.314 459 V C 0.921 177.006 176.094 -0.015 0.000 1.117 459 V CA -0.634 61.635 62.300 -0.051 0.000 1.014 459 V CB 1.413 33.184 31.823 -0.086 0.000 1.057 459 V HN 0.940 nan 8.190 nan 0.000 0.438 460 T N -2.764 111.799 114.554 0.016 0.000 3.037 460 T HA 0.317 4.668 4.350 0.002 0.000 0.252 460 T C 1.658 176.389 174.700 0.051 0.000 1.073 460 T CA 1.113 63.254 62.100 0.069 0.000 1.091 460 T CB 0.042 69.004 68.868 0.158 0.000 0.935 460 T HN 2.450 nan 8.240 nan 0.000 0.488 461 G N 1.220 110.032 108.800 0.019 0.000 2.186 461 G HA2 -0.244 3.716 3.960 0.002 0.000 0.266 461 G HA3 -0.244 3.716 3.960 0.002 0.000 0.266 461 G C 0.128 175.027 174.900 -0.003 0.000 0.982 461 G CA 0.355 45.450 45.100 -0.007 0.000 0.670 461 G HN 0.735 nan 8.290 nan 0.000 0.533 462 V N 0.954 120.895 119.914 0.045 0.000 2.465 462 V HA 0.509 4.630 4.120 0.002 0.000 0.279 462 V C -0.004 176.110 176.094 0.032 0.000 1.045 462 V CA -0.497 61.817 62.300 0.024 0.000 0.938 462 V CB 1.870 33.696 31.823 0.005 0.000 0.986 462 V HN 0.337 nan 8.190 nan 0.000 0.467 463 D N 4.573 124.987 120.400 0.022 0.000 2.381 463 D HA 0.325 4.966 4.640 0.002 0.000 0.235 463 D C 0.630 176.968 176.300 0.064 0.000 1.068 463 D CA -0.489 53.529 54.000 0.030 0.000 0.832 463 D CB 1.651 42.464 40.800 0.021 0.000 1.101 463 D HN 0.480 nan 8.370 nan 0.000 0.515 464 M N 2.535 122.162 119.600 0.045 0.000 2.748 464 M HA 0.010 4.491 4.480 0.002 0.000 0.241 464 M C 1.356 177.720 176.300 0.108 0.000 1.080 464 M CA 0.298 55.645 55.300 0.078 0.000 1.068 464 M CB 0.216 32.720 32.600 -0.160 0.000 1.536 464 M HN 0.421 nan 8.290 nan 0.000 0.540 465 A N -0.012 122.854 122.820 0.076 0.000 2.220 465 A HA 0.315 4.636 4.320 0.002 0.000 0.211 465 A C 0.984 178.616 177.584 0.080 0.000 1.176 465 A CA -0.066 52.013 52.037 0.069 0.000 0.834 465 A CB 0.216 19.240 19.000 0.039 0.000 0.868 465 A HN 0.345 nan 8.150 nan 0.000 0.488 466 L N 0.000 121.272 121.223 0.082 0.000 2.949 466 L HA 0.000 4.341 4.340 0.002 0.000 0.249 466 L CA 0.000 54.876 54.840 0.060 0.000 0.813 466 L CB 0.000 42.080 42.059 0.035 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502