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 3ews_1_A DATA FIRST_RESID 53 DATA SEQUENCE MEDRAAQSLL NKLIRSNLVD NTNQVEVLQR DPNSPLYSVK SFEELRLKPQ DATA SEQUENCE LLQGVYAMGF NRPSKIQENA LPLMLAEPPQ NLIAQSQSGT GKTAAFVLAM DATA SEQUENCE LSQVEPANKY PQCLCLSPTY ELALQTGKVI EQMGKFYPEL KLAYAVRGNK DATA SEQUENCE LERGQKISEQ IVIGTPGTVL DWCSKLKFID PKKIKVFVLD EADVMIATQG DATA SEQUENCE HQDQSIRIQR MLPRNCQMLL FSATFEDSVW KFAQKVVPDP NVIKLKREEE DATA SEQUENCE TLDTIKQYYV LCSSRDEKFQ ALCNLYGAIT IAQAMIFCHT RKTASWLAAE DATA SEQUENCE LSKEGHQVAL LSGEMMVEQR AAVIERFREG KEKVLVTTNV CARGIDVEQV DATA SEQUENCE SVVINFDLPV DKDGNPDNET YLHRIGRXXX XGKRGLAVNM VDSKHSMNIL DATA SEQUENCE NRIQEHFNKK IERLDTDDLD 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 53 M HA 0.000 nan 4.480 nan 0.000 0.227 53 M C 0.000 176.306 176.300 0.011 0.000 1.140 53 M CA 0.000 55.306 55.300 0.009 0.000 0.988 53 M CB 0.000 32.608 32.600 0.013 0.000 1.302 54 E N 0.892 121.098 120.200 0.010 0.000 2.502 54 E HA 0.578 4.926 4.350 -0.003 0.000 0.261 54 E C -0.428 176.181 176.600 0.014 0.000 0.974 54 E CA 0.046 56.454 56.400 0.013 0.000 0.795 54 E CB 1.026 30.734 29.700 0.013 0.000 1.385 54 E HN 0.958 nan 8.360 nan 0.000 0.400 55 D N 0.983 121.392 120.400 0.014 0.000 2.328 55 D HA -0.022 4.616 4.640 -0.003 0.000 0.226 55 D C 1.422 177.731 176.300 0.015 0.000 1.066 55 D CA -0.074 53.935 54.000 0.014 0.000 0.861 55 D CB 0.235 41.043 40.800 0.014 0.000 0.912 55 D HN 0.391 nan 8.370 nan 0.000 0.521 56 R N 0.525 121.035 120.500 0.017 0.000 2.119 56 R HA -0.186 4.153 4.340 -0.003 0.000 0.246 56 R C 2.056 178.366 176.300 0.017 0.000 1.146 56 R CA 1.211 57.321 56.100 0.017 0.000 0.962 56 R CB -0.651 29.661 30.300 0.020 0.000 0.863 56 R HN 0.142 nan 8.270 nan 0.000 0.442 57 A N 1.432 124.265 122.820 0.022 0.000 1.845 57 A HA -0.088 4.230 4.320 -0.003 0.000 0.215 57 A C 2.507 180.099 177.584 0.013 0.000 1.195 57 A CA 1.982 54.032 52.037 0.022 0.000 0.616 57 A CB -0.821 18.198 19.000 0.032 0.000 0.832 57 A HN 0.374 nan 8.150 nan 0.000 0.443 58 A N -0.548 122.279 122.820 0.012 0.000 1.892 58 A HA -0.301 4.017 4.320 -0.003 0.000 0.218 58 A C 2.134 179.721 177.584 0.004 0.000 1.188 58 A CA 2.028 54.069 52.037 0.006 0.000 0.631 58 A CB -0.774 18.229 19.000 0.006 0.000 0.822 58 A HN 0.703 nan 8.150 nan 0.000 0.447 59 Q N -1.039 118.765 119.800 0.007 0.000 2.084 59 Q HA -0.133 4.205 4.340 -0.003 0.000 0.202 59 Q C 2.464 178.466 176.000 0.004 0.000 0.978 59 Q CA 1.602 57.409 55.803 0.006 0.000 0.844 59 Q CB -0.326 28.416 28.738 0.006 0.000 0.898 59 Q HN 0.633 nan 8.270 nan 0.000 0.426 60 S N 0.533 116.237 115.700 0.006 0.000 2.368 60 S HA -0.142 4.326 4.470 -0.003 0.000 0.225 60 S C 1.813 176.415 174.600 0.002 0.000 1.030 60 S CA 0.840 59.044 58.200 0.006 0.000 0.999 60 S CB -0.180 63.027 63.200 0.011 0.000 0.844 60 S HN 0.283 nan 8.310 nan 0.000 0.459 61 L N 1.444 122.666 121.223 -0.002 0.000 1.994 61 L HA 0.030 4.368 4.340 -0.003 0.000 0.208 61 L C 2.149 179.013 176.870 -0.010 0.000 1.071 61 L CA 1.692 56.525 54.840 -0.011 0.000 0.745 61 L CB -0.978 41.070 42.059 -0.018 0.000 0.892 61 L HN 0.398 nan 8.230 nan 0.000 0.431 62 L N 0.076 121.295 121.223 -0.006 0.000 2.042 62 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 62 L C 2.291 179.161 176.870 0.001 0.000 1.076 62 L CA 1.750 56.588 54.840 -0.004 0.000 0.749 62 L CB -1.239 40.819 42.059 -0.001 0.000 0.893 62 L HN 0.401 nan 8.230 nan 0.000 0.432 63 N N -0.192 118.510 118.700 0.003 0.000 2.223 63 N HA -0.190 4.548 4.740 -0.003 0.000 0.185 63 N C 1.790 177.302 175.510 0.004 0.000 1.016 63 N CA 1.291 54.345 53.050 0.007 0.000 0.863 63 N CB -0.053 38.438 38.487 0.007 0.000 0.983 63 N HN 0.487 nan 8.380 nan 0.000 0.429 64 K N 0.524 120.924 120.400 -0.001 0.000 2.062 64 K HA 0.070 4.388 4.320 -0.003 0.000 0.205 64 K C 2.103 178.699 176.600 -0.005 0.000 1.051 64 K CA 0.497 56.781 56.287 -0.004 0.000 0.941 64 K CB -0.081 32.414 32.500 -0.009 0.000 0.719 64 K HN 0.103 nan 8.250 nan 0.000 0.440 65 L N 1.161 122.379 121.223 -0.008 0.000 2.127 65 L HA -0.155 4.183 4.340 -0.003 0.000 0.211 65 L C 2.272 179.142 176.870 0.000 0.000 1.089 65 L CA 1.131 55.966 54.840 -0.009 0.000 0.757 65 L CB -0.484 41.566 42.059 -0.014 0.000 0.899 65 L HN 0.308 nan 8.230 nan 0.000 0.434 66 I N -3.550 117.025 120.570 0.007 0.000 3.941 66 I HA 0.117 4.285 4.170 -0.003 0.000 0.321 66 I C 1.236 177.365 176.117 0.020 0.000 1.284 66 I CA -0.476 60.834 61.300 0.017 0.000 1.226 66 I CB 0.024 38.039 38.000 0.025 0.000 1.045 66 I HN -0.057 nan 8.210 nan 0.000 0.420 67 R N 2.421 122.929 120.500 0.014 0.000 2.484 67 R HA 0.099 4.437 4.340 -0.003 0.000 0.293 67 R C 0.880 177.190 176.300 0.018 0.000 1.023 67 R CA 1.011 57.120 56.100 0.014 0.000 1.037 67 R CB 0.529 30.833 30.300 0.007 0.000 0.951 67 R HN 0.471 nan 8.270 nan 0.000 0.418 68 S N 1.844 117.557 115.700 0.021 0.000 2.554 68 S HA 0.192 4.661 4.470 -0.003 0.000 0.227 68 S C -0.281 174.339 174.600 0.033 0.000 1.050 68 S CA 0.035 58.252 58.200 0.027 0.000 0.927 68 S CB -0.304 62.911 63.200 0.026 0.000 0.859 68 S HN 0.809 nan 8.310 nan 0.000 0.494 69 N N -0.037 118.675 118.700 0.021 0.000 3.227 69 N HA 0.354 5.092 4.740 -0.003 0.000 0.241 69 N C -1.632 173.871 175.510 -0.012 0.000 1.480 69 N CA -0.986 52.072 53.050 0.013 0.000 0.886 69 N CB 0.091 38.590 38.487 0.020 0.000 1.406 69 N HN 0.049 nan 8.380 nan 0.000 0.514 70 L N 0.639 121.841 121.223 -0.035 0.000 2.499 70 L HA 0.194 4.532 4.340 -0.003 0.000 0.273 70 L C 0.585 177.440 176.870 -0.025 0.000 1.195 70 L CA -0.592 54.218 54.840 -0.050 0.000 0.882 70 L CB 0.414 42.428 42.059 -0.076 0.000 1.133 70 L HN 0.499 nan 8.230 nan 0.000 0.483 71 V N 4.412 124.314 119.914 -0.019 0.000 2.763 71 V HA -0.000 4.118 4.120 -0.003 0.000 0.306 71 V C -0.047 176.041 176.094 -0.010 0.000 1.059 71 V CA -0.593 61.703 62.300 -0.007 0.000 1.138 71 V CB 1.013 32.836 31.823 0.001 0.000 0.940 71 V HN 0.837 nan 8.190 nan 0.000 0.489 72 D N 5.938 126.336 120.400 -0.004 0.000 2.317 72 D HA 0.185 4.823 4.640 -0.003 0.000 0.252 72 D C -0.435 175.863 176.300 -0.003 0.000 1.174 72 D CA -0.259 53.737 54.000 -0.006 0.000 0.866 72 D CB 0.947 41.745 40.800 -0.002 0.000 1.127 72 D HN 0.513 nan 8.370 nan 0.000 0.467 73 N N 0.971 119.666 118.700 -0.008 0.000 2.225 73 N HA 0.210 4.948 4.740 -0.003 0.000 0.298 73 N C 0.045 175.551 175.510 -0.008 0.000 1.076 73 N CA -0.479 52.569 53.050 -0.005 0.000 0.792 73 N CB 2.126 40.610 38.487 -0.006 0.000 1.498 73 N HN 0.487 nan 8.380 nan 0.000 0.474 74 T N -1.590 112.961 114.554 -0.004 0.000 2.975 74 T HA 0.262 4.610 4.350 -0.003 0.000 0.257 74 T C 0.484 175.181 174.700 -0.005 0.000 1.003 74 T CA -0.201 61.896 62.100 -0.006 0.000 0.932 74 T CB 0.067 68.933 68.868 -0.004 0.000 1.087 74 T HN 0.293 nan 8.240 nan 0.000 0.512 75 N N 2.654 121.353 118.700 -0.003 0.000 2.340 75 N HA 0.167 4.905 4.740 -0.003 0.000 0.236 75 N C -0.143 175.363 175.510 -0.006 0.000 1.296 75 N CA 0.089 53.138 53.050 -0.002 0.000 0.896 75 N CB 0.339 38.827 38.487 0.001 0.000 1.127 75 N HN 0.359 nan 8.380 nan 0.000 0.442 76 Q N 0.378 120.175 119.800 -0.005 0.000 2.230 76 Q HA 0.345 4.683 4.340 -0.003 0.000 0.253 76 Q C -0.374 175.623 176.000 -0.005 0.000 0.919 76 Q CA -0.736 55.063 55.803 -0.008 0.000 0.908 76 Q CB 1.372 30.105 28.738 -0.007 0.000 1.245 76 Q HN 0.252 nan 8.270 nan 0.000 0.437 77 V N 1.911 121.821 119.914 -0.007 0.000 2.585 77 V HA -0.047 4.071 4.120 -0.003 0.000 0.296 77 V C 0.689 176.784 176.094 0.002 0.000 1.035 77 V CA 0.195 62.493 62.300 -0.002 0.000 1.084 77 V CB 0.325 32.145 31.823 -0.005 0.000 0.953 77 V HN 0.671 nan 8.190 nan 0.000 0.483 78 E N 4.537 124.742 120.200 0.007 0.000 2.115 78 E HA 0.443 4.791 4.350 -0.003 0.000 0.282 78 E C -1.309 175.301 176.600 0.017 0.000 0.987 78 E CA -0.506 55.900 56.400 0.009 0.000 0.797 78 E CB 1.392 31.095 29.700 0.005 0.000 1.086 78 E HN 0.529 nan 8.360 nan 0.000 0.397 79 V N 6.499 126.424 119.914 0.019 0.000 2.398 79 V HA 0.267 4.385 4.120 -0.003 0.000 0.286 79 V C 0.097 176.208 176.094 0.029 0.000 1.026 79 V CA -0.700 61.617 62.300 0.028 0.000 0.868 79 V CB 1.317 33.158 31.823 0.030 0.000 0.982 79 V HN 0.673 nan 8.190 nan 0.000 0.443 80 L N 4.786 126.030 121.223 0.037 0.000 2.504 80 L HA 0.364 4.702 4.340 -0.003 0.000 0.249 80 L C 0.381 177.279 176.870 0.046 0.000 1.120 80 L CA -0.417 54.445 54.840 0.037 0.000 0.997 80 L CB 0.581 42.660 42.059 0.035 0.000 1.349 80 L HN 0.633 nan 8.230 nan 0.000 0.439 81 Q N 1.930 121.755 119.800 0.043 0.000 2.368 81 Q HA -0.137 4.201 4.340 -0.003 0.000 0.331 81 Q C 1.273 177.298 176.000 0.042 0.000 1.086 81 Q CA 0.502 56.332 55.803 0.045 0.000 1.031 81 Q CB 1.044 29.808 28.738 0.043 0.000 1.125 81 Q HN 0.535 nan 8.270 nan 0.000 0.389 82 R N 2.841 123.366 120.500 0.041 0.000 2.112 82 R HA -0.201 4.137 4.340 -0.003 0.000 0.242 82 R C 0.254 176.571 176.300 0.029 0.000 1.137 82 R CA 2.042 58.163 56.100 0.035 0.000 0.944 82 R CB -0.136 30.183 30.300 0.031 0.000 0.857 82 R HN 0.803 nan 8.270 nan 0.000 0.435 83 D N 0.619 121.035 120.400 0.027 0.000 2.347 83 D HA 0.201 4.839 4.640 -0.003 0.000 0.235 83 D C -2.071 174.243 176.300 0.023 0.000 1.149 83 D CA -1.861 52.153 54.000 0.022 0.000 0.850 83 D CB 0.998 41.809 40.800 0.019 0.000 1.061 83 D HN 0.196 nan 8.370 nan 0.000 0.487 84 P HA -0.091 nan 4.420 nan 0.000 0.228 84 P C 1.000 178.311 177.300 0.019 0.000 1.151 84 P CA 0.476 63.589 63.100 0.021 0.000 0.770 84 P CB 0.423 32.134 31.700 0.018 0.000 0.786 85 N N -0.333 118.377 118.700 0.017 0.000 2.132 85 N HA -0.052 4.686 4.740 -0.003 0.000 0.187 85 N C 0.591 176.111 175.510 0.016 0.000 1.038 85 N CA 0.811 53.870 53.050 0.014 0.000 0.846 85 N CB -1.127 37.366 38.487 0.011 0.000 1.012 85 N HN 0.151 nan 8.380 nan 0.000 0.429 86 S N 2.434 118.145 115.700 0.018 0.000 2.561 86 S HA 0.133 4.601 4.470 -0.003 0.000 0.294 86 S C -2.370 172.246 174.600 0.028 0.000 1.294 86 S CA -1.032 57.179 58.200 0.019 0.000 1.055 86 S CB 0.138 63.350 63.200 0.020 0.000 0.819 86 S HN 0.082 nan 8.310 nan 0.000 0.503 87 P HA 0.369 nan 4.420 nan 0.000 0.275 87 P C -0.634 176.707 177.300 0.068 0.000 1.266 87 P CA -0.757 62.369 63.100 0.043 0.000 0.793 87 P CB 0.332 32.056 31.700 0.041 0.000 1.074 88 L N 0.330 121.601 121.223 0.079 0.000 2.334 88 L HA 0.437 4.775 4.340 -0.003 0.000 0.277 88 L C -0.260 176.715 176.870 0.175 0.000 1.075 88 L CA -0.488 54.411 54.840 0.099 0.000 0.804 88 L CB 0.290 42.385 42.059 0.061 0.000 1.174 88 L HN 0.385 nan 8.230 nan 0.000 0.438 89 Y N 1.668 121.977 120.300 0.015 0.000 2.373 89 Y HA 0.529 5.077 4.550 -0.003 0.000 0.336 89 Y C -0.533 175.375 175.900 0.013 0.000 0.979 89 Y CA -0.387 57.722 58.100 0.014 0.000 1.080 89 Y CB 1.931 40.402 38.460 0.018 0.000 1.190 89 Y HN 0.613 nan 8.280 nan 0.000 0.446 90 S N 4.209 119.569 115.700 -0.568 0.000 2.599 90 S HA 0.743 5.211 4.470 -0.003 0.000 0.287 90 S C -1.081 173.147 174.600 -0.620 0.000 1.105 90 S CA -0.710 57.212 58.200 -0.464 0.000 0.899 90 S CB 1.829 64.899 63.200 -0.216 0.000 1.100 90 S HN 0.694 nan 8.310 nan 0.000 0.482 91 V N 0.098 119.776 119.914 -0.393 0.000 3.046 91 V HA 0.765 4.883 4.120 -0.003 0.000 0.316 91 V C -0.453 175.519 176.094 -0.203 0.000 1.104 91 V CA -0.802 61.324 62.300 -0.290 0.000 1.006 91 V CB 1.876 33.567 31.823 -0.221 0.000 1.058 91 V HN 0.762 nan 8.190 nan 0.000 0.440 92 K N 0.889 121.193 120.400 -0.160 0.000 2.477 92 K HA 0.371 4.689 4.320 -0.003 0.000 0.208 92 K C 0.258 176.762 176.600 -0.159 0.000 1.117 92 K CA 0.722 56.922 56.287 -0.144 0.000 1.039 92 K CB 0.818 33.263 32.500 -0.092 0.000 0.937 92 K HN 1.042 nan 8.250 nan 0.000 0.570 93 S N -1.526 114.072 115.700 -0.170 0.000 2.596 93 S HA 0.480 4.948 4.470 -0.003 0.000 0.270 93 S C 0.356 174.856 174.600 -0.166 0.000 1.155 93 S CA -0.746 57.356 58.200 -0.163 0.000 0.827 93 S CB 0.380 63.576 63.200 -0.006 0.000 1.130 93 S HN -0.060 nan 8.310 nan 0.000 0.467 94 F N 1.050 121.024 119.950 0.040 0.000 2.206 94 F HA 0.069 4.594 4.527 -0.003 0.000 0.298 94 F C 2.693 178.522 175.800 0.049 0.000 1.090 94 F CA 1.006 59.014 58.000 0.014 0.000 1.323 94 F CB -0.106 38.849 39.000 -0.076 0.000 1.028 94 F HN 0.620 nan 8.300 nan 0.000 0.492 95 E N 0.573 120.932 120.200 0.266 0.000 2.097 95 E HA -0.306 4.042 4.350 -0.003 0.000 0.196 95 E C 1.935 178.617 176.600 0.137 0.000 1.000 95 E CA 1.448 57.964 56.400 0.194 0.000 0.804 95 E CB -0.471 29.332 29.700 0.172 0.000 0.740 95 E HN 0.537 nan 8.360 nan 0.000 0.454 96 E N 0.315 120.581 120.200 0.109 0.000 2.396 96 E HA -0.147 4.201 4.350 -0.003 0.000 0.200 96 E C 1.592 178.262 176.600 0.116 0.000 1.023 96 E CA 0.352 56.809 56.400 0.095 0.000 0.857 96 E CB 0.033 29.767 29.700 0.057 0.000 0.775 96 E HN 0.197 nan 8.360 nan 0.000 0.525 97 L N -0.140 121.161 121.223 0.129 0.000 2.607 97 L HA 0.191 4.529 4.340 -0.003 0.000 0.228 97 L C 0.750 177.695 176.870 0.124 0.000 1.123 97 L CA -0.264 54.659 54.840 0.138 0.000 0.890 97 L CB 0.093 42.249 42.059 0.162 0.000 1.103 97 L HN 0.031 nan 8.230 nan 0.000 0.468 98 R N 1.926 122.494 120.500 0.113 0.000 3.092 98 R HA -0.185 4.153 4.340 -0.003 0.000 0.245 98 R C -0.684 175.668 176.300 0.086 0.000 0.881 98 R CA 0.071 56.226 56.100 0.091 0.000 0.614 98 R CB -1.265 29.081 30.300 0.077 0.000 1.128 98 R HN 0.339 nan 8.270 nan 0.000 0.483 99 L N 2.247 123.523 121.223 0.089 0.000 2.418 99 L HA 0.245 4.583 4.340 -0.003 0.000 0.265 99 L C 0.841 177.745 176.870 0.056 0.000 1.143 99 L CA -0.500 54.386 54.840 0.076 0.000 0.809 99 L CB 0.742 42.838 42.059 0.062 0.000 1.124 99 L HN 0.195 nan 8.230 nan 0.000 0.456 100 K N 2.947 123.382 120.400 0.057 0.000 2.504 100 K HA -0.070 4.248 4.320 -0.003 0.000 0.278 100 K C -1.607 174.995 176.600 0.002 0.000 1.025 100 K CA -0.789 55.516 56.287 0.030 0.000 1.093 100 K CB 0.221 32.750 32.500 0.048 0.000 0.873 100 K HN 0.294 nan 8.250 nan 0.000 0.483 101 P HA -0.349 nan 4.420 nan 0.000 0.216 101 P C 1.225 178.481 177.300 -0.073 0.000 1.167 101 P CA 1.492 64.566 63.100 -0.043 0.000 0.933 101 P CB 0.067 31.730 31.700 -0.062 0.000 0.793 102 Q N -0.614 119.110 119.800 -0.126 0.000 2.226 102 Q HA -0.160 4.179 4.340 -0.003 0.000 0.204 102 Q C 2.032 178.048 176.000 0.026 0.000 0.975 102 Q CA 1.462 57.183 55.803 -0.136 0.000 0.866 102 Q CB -1.506 27.080 28.738 -0.254 0.000 0.915 102 Q HN 0.227 nan 8.270 nan 0.000 0.440 103 L N 0.633 121.898 121.223 0.070 0.000 2.056 103 L HA -0.052 4.286 4.340 -0.003 0.000 0.207 103 L C 2.283 179.168 176.870 0.026 0.000 1.078 103 L CA 1.301 56.253 54.840 0.186 0.000 0.749 103 L CB -0.891 41.286 42.059 0.197 0.000 0.901 103 L HN 0.296 nan 8.230 nan 0.000 0.433 104 L N -0.591 120.618 121.223 -0.023 0.000 2.093 104 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 104 L C 2.544 179.381 176.870 -0.054 0.000 1.085 104 L CA 1.874 56.653 54.840 -0.102 0.000 0.755 104 L CB -0.693 41.370 42.059 0.005 0.000 0.904 104 L HN 0.527 nan 8.230 nan 0.000 0.435 105 Q N -0.785 119.005 119.800 -0.015 0.000 2.061 105 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 105 Q C 2.059 178.121 176.000 0.103 0.000 0.984 105 Q CA 1.818 57.577 55.803 -0.073 0.000 0.846 105 Q CB -0.506 27.966 28.738 -0.444 0.000 0.902 105 Q HN 0.620 nan 8.270 nan 0.000 0.421 106 G N -0.210 108.743 108.800 0.255 0.000 2.422 106 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.218 106 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.218 106 G C 1.412 176.272 174.900 -0.067 0.000 1.146 106 G CA 0.885 46.141 45.100 0.261 0.000 0.769 106 G HN 0.299 nan 8.290 nan 0.000 0.547 107 V N -0.183 119.596 119.914 -0.225 0.000 2.295 107 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 107 V C 2.431 178.237 176.094 -0.480 0.000 1.049 107 V CA 1.495 63.494 62.300 -0.502 0.000 1.024 107 V CB -0.589 30.759 31.823 -0.793 0.000 0.648 107 V HN 0.425 nan 8.190 nan 0.000 0.447 108 Y N 0.417 120.609 120.300 -0.180 0.000 2.263 108 Y HA -0.026 4.522 4.550 -0.003 0.000 0.292 108 Y C 2.483 178.331 175.900 -0.087 0.000 1.130 108 Y CA 0.894 58.939 58.100 -0.092 0.000 1.179 108 Y CB -1.036 37.400 38.460 -0.041 0.000 0.998 108 Y HN 0.191 nan 8.280 nan 0.000 0.532 109 A N 0.570 123.448 122.820 0.097 0.000 2.019 109 A HA -0.181 4.138 4.320 -0.003 0.000 0.219 109 A C 2.088 179.642 177.584 -0.049 0.000 1.164 109 A CA 1.799 53.888 52.037 0.087 0.000 0.644 109 A CB -0.951 18.205 19.000 0.260 0.000 0.805 109 A HN 0.585 nan 8.150 nan 0.000 0.449 110 M N -3.234 116.231 119.600 -0.224 0.000 2.431 110 M HA 0.442 4.920 4.480 -0.003 0.000 0.237 110 M C 1.018 177.114 176.300 -0.340 0.000 1.130 110 M CA 0.888 55.977 55.300 -0.352 0.000 1.002 110 M CB 0.182 32.443 32.600 -0.564 0.000 1.524 110 M HN 0.623 nan 8.290 nan 0.000 0.482 111 G N 1.033 109.741 108.800 -0.154 0.000 2.176 111 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.232 111 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.232 111 G C -0.451 174.637 174.900 0.314 0.000 0.986 111 G CA -0.534 44.614 45.100 0.079 0.000 0.643 111 G HN 0.431 nan 8.290 nan 0.000 0.522 112 F N 1.635 121.629 119.950 0.073 0.000 2.445 112 F HA 0.477 5.002 4.527 -0.003 0.000 0.359 112 F C 1.224 177.178 175.800 0.258 0.000 1.101 112 F CA -1.511 56.564 58.000 0.125 0.000 1.177 112 F CB 0.814 39.846 39.000 0.053 0.000 1.110 112 F HN -0.097 nan 8.300 nan 0.000 0.522 113 N N 2.444 121.422 118.700 0.463 0.000 2.220 113 N HA -0.015 4.723 4.740 -0.003 0.000 0.182 113 N C 0.410 176.187 175.510 0.446 0.000 1.023 113 N CA 0.768 54.075 53.050 0.427 0.000 0.856 113 N CB 0.366 39.001 38.487 0.246 0.000 0.997 113 N HN 0.622 nan 8.380 nan 0.000 0.429 114 R N -0.474 120.182 120.500 0.261 0.000 2.764 114 R HA 0.554 4.892 4.340 -0.003 0.000 0.270 114 R C -3.089 172.974 176.300 -0.395 0.000 1.014 114 R CA -1.572 54.445 56.100 -0.139 0.000 0.904 114 R CB 0.709 30.944 30.300 -0.109 0.000 1.236 114 R HN -0.226 nan 8.270 nan 0.000 0.466 115 P HA 0.022 nan 4.420 nan 0.000 0.269 115 P C -0.342 176.803 177.300 -0.259 0.000 1.215 115 P CA -0.185 62.574 63.100 -0.567 0.000 0.780 115 P CB 0.780 32.130 31.700 -0.582 0.000 0.898 116 S N 0.986 116.583 115.700 -0.172 0.000 2.645 116 S HA 0.245 4.713 4.470 -0.003 0.000 0.266 116 S C 1.332 175.872 174.600 -0.100 0.000 1.258 116 S CA -0.365 57.758 58.200 -0.128 0.000 0.990 116 S CB 0.705 63.831 63.200 -0.123 0.000 0.967 116 S HN 0.228 nan 8.310 nan 0.000 0.556 117 K N 0.037 120.392 120.400 -0.075 0.000 2.077 117 K HA -0.164 4.154 4.320 -0.003 0.000 0.213 117 K C 1.668 178.242 176.600 -0.044 0.000 1.051 117 K CA 1.980 58.233 56.287 -0.057 0.000 0.929 117 K CB -0.786 31.691 32.500 -0.040 0.000 0.715 117 K HN 0.642 nan 8.250 nan 0.000 0.451 118 I N 0.713 121.265 120.570 -0.029 0.000 2.406 118 I HA -0.146 4.022 4.170 -0.003 0.000 0.249 118 I C 1.924 178.048 176.117 0.012 0.000 1.122 118 I CA 1.274 62.576 61.300 0.003 0.000 1.431 118 I CB -0.166 37.852 38.000 0.030 0.000 1.087 118 I HN 0.266 nan 8.210 nan 0.000 0.424 119 Q N -0.032 119.760 119.800 -0.014 0.000 2.119 119 Q HA -0.217 4.121 4.340 -0.003 0.000 0.201 119 Q C 1.988 177.965 176.000 -0.038 0.000 0.972 119 Q CA 1.569 57.370 55.803 -0.004 0.000 0.847 119 Q CB -0.137 28.587 28.738 -0.024 0.000 0.903 119 Q HN 0.540 nan 8.270 nan 0.000 0.433 120 E N 0.356 120.505 120.200 -0.086 0.000 2.187 120 E HA -0.225 4.123 4.350 -0.003 0.000 0.199 120 E C 1.169 177.714 176.600 -0.092 0.000 1.004 120 E CA 1.413 57.743 56.400 -0.117 0.000 0.813 120 E CB -0.084 29.544 29.700 -0.121 0.000 0.736 120 E HN 0.421 nan 8.360 nan 0.000 0.468 121 N N -0.821 117.854 118.700 -0.041 0.000 2.414 121 N HA 0.090 4.828 4.740 -0.003 0.000 0.177 121 N C 1.373 176.901 175.510 0.030 0.000 1.062 121 N CA 0.558 53.599 53.050 -0.015 0.000 0.890 121 N CB 0.398 38.883 38.487 -0.003 0.000 1.070 121 N HN 0.057 nan 8.380 nan 0.000 0.454 122 A N 0.875 123.729 122.820 0.057 0.000 1.861 122 A HA 0.109 4.427 4.320 -0.003 0.000 0.212 122 A C 1.960 179.616 177.584 0.120 0.000 1.199 122 A CA 0.541 52.643 52.037 0.110 0.000 0.613 122 A CB -0.670 18.437 19.000 0.179 0.000 0.846 122 A HN 0.092 nan 8.150 nan 0.000 0.446 123 L N -0.154 121.131 121.223 0.105 0.000 2.013 123 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 123 L C -0.466 176.474 176.870 0.116 0.000 1.073 123 L CA 1.960 56.871 54.840 0.118 0.000 0.753 123 L CB -1.682 40.444 42.059 0.111 0.000 0.890 123 L HN 0.263 nan 8.230 nan 0.000 0.432 124 P HA -0.153 nan 4.420 nan 0.000 0.217 124 P C 1.948 179.340 177.300 0.153 0.000 1.150 124 P CA 1.316 64.505 63.100 0.149 0.000 0.832 124 P CB 0.053 31.840 31.700 0.145 0.000 0.787 125 L N -1.913 119.385 121.223 0.126 0.000 2.093 125 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 125 L C 2.454 179.390 176.870 0.109 0.000 1.085 125 L CA 1.492 56.399 54.840 0.112 0.000 0.755 125 L CB -0.767 41.347 42.059 0.092 0.000 0.904 125 L HN -0.026 nan 8.230 nan 0.000 0.435 126 M N -1.064 118.611 119.600 0.124 0.000 2.419 126 M HA -0.074 4.404 4.480 -0.003 0.000 0.264 126 M C 1.644 178.016 176.300 0.121 0.000 1.082 126 M CA 1.208 56.587 55.300 0.133 0.000 1.119 126 M CB 0.071 32.774 32.600 0.173 0.000 1.398 126 M HN 0.209 nan 8.290 nan 0.000 0.453 127 L N -0.095 121.200 121.223 0.120 0.000 2.607 127 L HA 0.323 4.661 4.340 -0.003 0.000 0.228 127 L C 1.018 177.947 176.870 0.098 0.000 1.123 127 L CA -0.747 54.160 54.840 0.111 0.000 0.890 127 L CB -0.312 41.818 42.059 0.118 0.000 1.103 127 L HN 0.090 nan 8.230 nan 0.000 0.468 128 A N 0.663 123.541 122.820 0.096 0.000 2.425 128 A HA 0.225 4.543 4.320 -0.003 0.000 0.242 128 A C -0.056 177.566 177.584 0.062 0.000 1.077 128 A CA 0.157 52.239 52.037 0.077 0.000 0.781 128 A CB 0.375 19.419 19.000 0.074 0.000 1.020 128 A HN 0.218 nan 8.150 nan 0.000 0.494 129 E N 1.030 121.258 120.200 0.047 0.000 2.191 129 E HA 0.603 4.952 4.350 -0.003 0.000 0.263 129 E C -2.494 174.124 176.600 0.031 0.000 0.881 129 E CA -1.472 54.953 56.400 0.041 0.000 0.757 129 E CB 0.855 30.578 29.700 0.038 0.000 1.147 129 E HN 0.556 nan 8.360 nan 0.000 0.414 130 P HA 0.329 nan 4.420 nan 0.000 0.274 130 P C -2.611 174.715 177.300 0.044 0.000 1.231 130 P CA -1.470 61.652 63.100 0.036 0.000 0.790 130 P CB 0.012 31.730 31.700 0.030 0.000 0.951 131 P HA 0.004 nan 4.420 nan 0.000 0.260 131 P C -0.568 176.766 177.300 0.056 0.000 1.185 131 P CA 0.500 63.636 63.100 0.061 0.000 0.763 131 P CB 0.204 31.944 31.700 0.067 0.000 0.776 132 Q N 2.461 122.297 119.800 0.060 0.000 2.214 132 Q HA 0.314 4.652 4.340 -0.003 0.000 0.251 132 Q C 0.028 176.061 176.000 0.054 0.000 0.936 132 Q CA -0.890 54.944 55.803 0.051 0.000 0.894 132 Q CB 0.983 29.752 28.738 0.051 0.000 1.252 132 Q HN 0.385 nan 8.270 nan 0.000 0.448 133 N N 1.137 119.861 118.700 0.040 0.000 2.513 133 N HA 0.444 5.182 4.740 -0.003 0.000 0.274 133 N C -1.092 174.430 175.510 0.020 0.000 1.189 133 N CA -0.301 52.769 53.050 0.033 0.000 0.975 133 N CB 0.739 39.237 38.487 0.019 0.000 1.157 133 N HN 0.370 nan 8.380 nan 0.000 0.465 134 L N 1.232 122.450 121.223 -0.007 0.000 2.464 134 L HA 0.581 4.919 4.340 -0.003 0.000 0.266 134 L C -1.555 175.238 176.870 -0.128 0.000 0.965 134 L CA -0.350 54.460 54.840 -0.051 0.000 0.833 134 L CB 1.428 43.452 42.059 -0.059 0.000 1.296 134 L HN 0.477 nan 8.230 nan 0.000 0.405 135 I N 4.845 125.377 120.570 -0.064 0.000 2.382 135 I HA 0.723 4.891 4.170 -0.003 0.000 0.286 135 I C -0.278 175.810 176.117 -0.048 0.000 1.002 135 I CA -0.543 60.739 61.300 -0.031 0.000 1.135 135 I CB 1.793 39.919 38.000 0.210 0.000 1.288 135 I HN 0.805 nan 8.210 nan 0.000 0.448 136 A N 6.788 129.444 122.820 -0.273 0.000 2.319 136 A HA 0.589 4.908 4.320 -0.003 0.000 0.310 136 A C -0.800 176.693 177.584 -0.152 0.000 1.152 136 A CA -0.531 51.392 52.037 -0.189 0.000 0.783 136 A CB 1.436 20.287 19.000 -0.248 0.000 1.184 136 A HN 0.614 nan 8.150 nan 0.000 0.474 137 Q N 1.983 121.666 119.800 -0.196 0.000 2.331 137 Q HA 0.685 5.023 4.340 -0.003 0.000 0.267 137 Q C -1.065 174.822 176.000 -0.189 0.000 1.006 137 Q CA -0.110 55.446 55.803 -0.413 0.000 0.818 137 Q CB 1.596 29.626 28.738 -1.180 0.000 1.276 137 Q HN 1.246 nan 8.270 nan 0.000 0.450 138 S N 2.573 118.205 115.700 -0.113 0.000 2.556 138 S HA 0.256 4.724 4.470 -0.003 0.000 0.280 138 S C -0.685 173.898 174.600 -0.028 0.000 1.141 138 S CA -0.908 57.264 58.200 -0.048 0.000 0.883 138 S CB 0.923 64.124 63.200 0.000 0.000 1.103 138 S HN 0.718 nan 8.310 nan 0.000 0.453 139 Q N 2.060 121.848 119.800 -0.021 0.000 2.414 139 Q HA 0.320 4.658 4.340 -0.003 0.000 0.288 139 Q C 0.262 176.262 176.000 -0.000 0.000 1.086 139 Q CA 0.118 55.916 55.803 -0.009 0.000 0.943 139 Q CB 0.157 28.895 28.738 0.001 0.000 1.282 139 Q HN 1.021 nan 8.270 nan 0.000 0.438 140 S N 1.008 116.709 115.700 0.002 0.000 2.562 140 S HA 0.432 4.900 4.470 -0.003 0.000 0.281 140 S C 0.990 175.589 174.600 -0.002 0.000 1.333 140 S CA 0.043 58.245 58.200 0.004 0.000 1.052 140 S CB 0.627 63.831 63.200 0.006 0.000 0.884 140 S HN 1.544 nan 8.310 nan 0.000 0.506 141 G N 2.038 110.831 108.800 -0.012 0.000 2.131 141 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.223 141 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.223 141 G C 0.460 175.340 174.900 -0.035 0.000 0.990 141 G CA 0.509 45.596 45.100 -0.022 0.000 0.671 141 G HN 1.705 nan 8.290 nan 0.000 0.521 142 T N -2.553 111.982 114.554 -0.032 0.000 3.054 142 T HA 0.498 4.846 4.350 -0.003 0.000 0.255 142 T C 1.906 176.571 174.700 -0.059 0.000 1.035 142 T CA 1.256 63.333 62.100 -0.038 0.000 0.941 142 T CB 0.819 69.678 68.868 -0.014 0.000 1.026 142 T HN 2.105 nan 8.240 nan 0.000 0.533 143 G N 1.821 110.572 108.800 -0.082 0.000 2.138 143 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.193 143 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.193 143 G C 0.742 175.574 174.900 -0.113 0.000 0.998 143 G CA 0.172 45.195 45.100 -0.128 0.000 0.668 143 G HN 0.489 nan 8.290 nan 0.000 0.516 144 K N -0.437 119.919 120.400 -0.074 0.000 2.057 144 K HA -0.050 4.268 4.320 -0.003 0.000 0.207 144 K C 2.514 178.872 176.600 -0.404 0.000 1.049 144 K CA 1.769 58.000 56.287 -0.093 0.000 0.931 144 K CB -0.248 32.299 32.500 0.077 0.000 0.714 144 K HN 0.309 nan 8.250 nan 0.000 0.440 145 T N 1.010 115.319 114.554 -0.409 0.000 2.821 145 T HA -0.080 4.268 4.350 -0.003 0.000 0.267 145 T C 1.954 176.130 174.700 -0.873 0.000 1.046 145 T CA 1.228 62.824 62.100 -0.842 0.000 1.139 145 T CB -0.161 68.463 68.868 -0.406 0.000 0.871 145 T HN 0.323 nan 8.240 nan 0.000 0.454 146 A N 1.291 123.861 122.820 -0.416 0.000 1.972 146 A HA 0.165 4.483 4.320 -0.003 0.000 0.219 146 A C 2.556 180.001 177.584 -0.232 0.000 1.169 146 A CA 1.792 53.695 52.037 -0.224 0.000 0.635 146 A CB -0.962 18.002 19.000 -0.059 0.000 0.810 146 A HN 0.501 nan 8.150 nan 0.000 0.446 147 A N 0.237 122.908 122.820 -0.248 0.000 1.835 147 A HA 0.019 4.337 4.320 -0.003 0.000 0.215 147 A C 1.980 179.506 177.584 -0.095 0.000 1.199 147 A CA 1.686 53.669 52.037 -0.090 0.000 0.615 147 A CB -1.040 17.976 19.000 0.026 0.000 0.838 147 A HN 1.075 nan 8.150 nan 0.000 0.444 148 F N -0.312 119.513 119.950 -0.209 0.000 2.365 148 F HA 0.048 4.573 4.527 -0.003 0.000 0.300 148 F C 1.699 177.440 175.800 -0.097 0.000 1.090 148 F CA 0.869 58.779 58.000 -0.150 0.000 1.408 148 F CB -1.047 37.742 39.000 -0.351 0.000 1.060 148 F HN -0.020 nan 8.300 nan 0.000 0.534 149 V N 0.695 120.349 119.914 -0.432 0.000 2.379 149 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 149 V C 2.506 178.539 176.094 -0.103 0.000 1.044 149 V CA 1.523 63.682 62.300 -0.235 0.000 1.036 149 V CB -0.572 31.042 31.823 -0.349 0.000 0.664 149 V HN 0.432 nan 8.190 nan 0.000 0.453 150 L N 0.742 121.913 121.223 -0.086 0.000 2.042 150 L HA -0.127 4.211 4.340 -0.003 0.000 0.210 150 L C 2.491 179.381 176.870 0.034 0.000 1.076 150 L CA 2.374 57.203 54.840 -0.019 0.000 0.749 150 L CB -1.064 41.007 42.059 0.020 0.000 0.893 150 L HN 0.262 nan 8.230 nan 0.000 0.432 151 A N -0.868 121.998 122.820 0.076 0.000 1.865 151 A HA -0.293 4.025 4.320 -0.003 0.000 0.217 151 A C 2.318 179.959 177.584 0.095 0.000 1.191 151 A CA 2.390 54.498 52.037 0.118 0.000 0.623 151 A CB -0.616 18.495 19.000 0.186 0.000 0.826 151 A HN 0.494 nan 8.150 nan 0.000 0.444 152 M N -0.752 118.903 119.600 0.091 0.000 2.080 152 M HA -0.152 4.326 4.480 -0.003 0.000 0.260 152 M C 2.092 178.393 176.300 0.001 0.000 1.068 152 M CA 1.571 56.906 55.300 0.058 0.000 1.109 152 M CB -0.498 32.137 32.600 0.057 0.000 1.342 152 M HN 0.376 nan 8.290 nan 0.000 0.405 153 L N -0.997 120.196 121.223 -0.050 0.000 2.275 153 L HA -0.163 4.175 4.340 -0.003 0.000 0.215 153 L C 2.415 179.292 176.870 0.012 0.000 1.119 153 L CA 0.613 55.372 54.840 -0.134 0.000 0.790 153 L CB -0.427 41.497 42.059 -0.224 0.000 0.919 153 L HN 0.255 nan 8.230 nan 0.000 0.443 154 S N -0.989 114.746 115.700 0.058 0.000 2.395 154 S HA -0.094 4.374 4.470 -0.003 0.000 0.225 154 S C 1.899 176.556 174.600 0.094 0.000 1.027 154 S CA 0.794 59.053 58.200 0.098 0.000 0.965 154 S CB 0.083 63.339 63.200 0.093 0.000 0.812 154 S HN 0.420 nan 8.310 nan 0.000 0.482 155 Q N 0.371 120.216 119.800 0.077 0.000 2.302 155 Q HA 0.223 4.561 4.340 -0.003 0.000 0.202 155 Q C 0.781 176.820 176.000 0.065 0.000 0.936 155 Q CA 0.134 55.982 55.803 0.075 0.000 0.886 155 Q CB -0.619 28.166 28.738 0.078 0.000 0.986 155 Q HN 0.372 nan 8.270 nan 0.000 0.487 156 V N 2.970 122.913 119.914 0.048 0.000 2.529 156 V HA -0.029 4.089 4.120 -0.003 0.000 0.292 156 V C -0.273 175.855 176.094 0.057 0.000 1.028 156 V CA 0.039 62.355 62.300 0.026 0.000 1.074 156 V CB 0.888 32.695 31.823 -0.027 0.000 0.958 156 V HN 0.160 nan 8.190 nan 0.000 0.481 157 E N 8.815 129.026 120.200 0.019 0.000 2.063 157 E HA 0.460 4.808 4.350 -0.003 0.000 0.265 157 E C -2.091 174.497 176.600 -0.019 0.000 0.919 157 E CA -2.343 54.069 56.400 0.020 0.000 0.756 157 E CB 1.756 31.458 29.700 0.004 0.000 1.120 157 E HN 0.452 nan 8.360 nan 0.000 0.414 158 P HA -0.204 nan 4.420 nan 0.000 0.218 158 P C 0.828 178.114 177.300 -0.023 0.000 1.146 158 P CA 1.672 64.788 63.100 0.025 0.000 0.813 158 P CB 0.218 31.983 31.700 0.109 0.000 0.778 159 A N -0.660 122.147 122.820 -0.022 0.000 1.892 159 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 159 A C 1.120 178.662 177.584 -0.070 0.000 1.188 159 A CA 1.416 53.435 52.037 -0.028 0.000 0.631 159 A CB -1.349 17.644 19.000 -0.012 0.000 0.822 159 A HN 0.218 nan 8.150 nan 0.000 0.447 160 N N 1.266 119.873 118.700 -0.154 0.000 2.442 160 N HA 0.189 4.927 4.740 -0.003 0.000 0.265 160 N C -0.475 174.783 175.510 -0.419 0.000 1.138 160 N CA 0.098 52.946 53.050 -0.337 0.000 0.956 160 N CB 0.800 38.903 38.487 -0.640 0.000 1.067 160 N HN 0.134 nan 8.380 nan 0.000 0.474 161 K N 3.263 123.529 120.400 -0.223 0.000 2.758 161 K HA 0.151 4.469 4.320 -0.003 0.000 0.250 161 K C -0.660 175.956 176.600 0.026 0.000 1.268 161 K CA -0.254 55.981 56.287 -0.087 0.000 1.228 161 K CB -0.753 31.754 32.500 0.012 0.000 1.715 161 K HN 0.621 nan 8.250 nan 0.000 0.334 162 Y N -2.940 117.383 120.300 0.038 0.000 2.638 162 Y HA 0.490 5.038 4.550 -0.003 0.000 0.335 162 Y C -3.008 172.923 175.900 0.052 0.000 1.155 162 Y CA -3.354 54.773 58.100 0.045 0.000 1.046 162 Y CB 0.632 39.118 38.460 0.044 0.000 1.303 162 Y HN -0.102 nan 8.280 nan 0.000 0.460 163 P HA 0.099 nan 4.420 nan 0.000 0.261 163 P C -0.528 176.922 177.300 0.250 0.000 1.203 163 P CA 0.547 63.769 63.100 0.203 0.000 0.767 163 P CB 0.735 32.560 31.700 0.207 0.000 0.785 164 Q N 0.822 120.708 119.800 0.144 0.000 2.353 164 Q HA 0.159 4.497 4.340 -0.003 0.000 0.240 164 Q C -0.170 175.900 176.000 0.118 0.000 0.868 164 Q CA 0.496 56.387 55.803 0.146 0.000 0.944 164 Q CB 0.596 29.372 28.738 0.064 0.000 1.104 164 Q HN 0.424 nan 8.270 nan 0.000 0.531 165 C N 1.166 120.520 119.300 0.090 0.000 2.498 165 C HA 0.698 5.156 4.460 -0.003 0.000 0.316 165 C C -1.043 173.996 174.990 0.082 0.000 1.209 165 C CA -0.987 58.081 59.018 0.083 0.000 1.518 165 C CB 1.196 28.965 27.740 0.048 0.000 2.147 165 C HN 0.318 nan 8.230 nan 0.000 0.483 166 L N 3.420 124.701 121.223 0.097 0.000 2.409 166 L HA 0.772 5.110 4.340 -0.003 0.000 0.272 166 L C -0.762 176.089 176.870 -0.032 0.000 0.980 166 L CA -0.078 54.816 54.840 0.089 0.000 0.826 166 L CB 1.262 43.449 42.059 0.212 0.000 1.268 166 L HN 0.901 nan 8.230 nan 0.000 0.407 167 C N 6.472 125.725 119.300 -0.079 0.000 2.396 167 C HA 0.648 5.106 4.460 -0.003 0.000 0.321 167 C C -0.754 174.136 174.990 -0.166 0.000 1.233 167 C CA -0.884 58.018 59.018 -0.193 0.000 1.440 167 C CB 0.347 28.023 27.740 -0.108 0.000 2.110 167 C HN 0.799 nan 8.230 nan 0.000 0.473 168 L N 5.811 126.882 121.223 -0.253 0.000 2.265 168 L HA 0.443 4.781 4.340 -0.003 0.000 0.289 168 L C 0.475 177.264 176.870 -0.135 0.000 1.033 168 L CA 0.205 54.954 54.840 -0.151 0.000 0.814 168 L CB 1.409 43.401 42.059 -0.111 0.000 1.203 168 L HN 0.685 nan 8.230 nan 0.000 0.423 169 S N 3.514 119.162 115.700 -0.085 0.000 2.638 169 S HA 0.441 4.910 4.470 -0.003 0.000 0.298 169 S C -1.767 172.757 174.600 -0.127 0.000 1.111 169 S CA -1.137 57.023 58.200 -0.066 0.000 1.027 169 S CB 2.018 65.221 63.200 0.004 0.000 1.064 169 S HN 0.397 nan 8.310 nan 0.000 0.525 170 P HA 0.083 nan 4.420 nan 0.000 0.227 170 P C 0.195 177.441 177.300 -0.090 0.000 1.161 170 P CA 0.669 63.634 63.100 -0.224 0.000 0.788 170 P CB 0.104 31.748 31.700 -0.094 0.000 0.822 171 T N -6.385 108.164 114.554 -0.008 0.000 2.868 171 T HA 0.238 4.586 4.350 -0.003 0.000 0.306 171 T C 0.147 174.908 174.700 0.103 0.000 1.224 171 T CA -0.651 61.486 62.100 0.061 0.000 1.012 171 T CB 0.657 69.560 68.868 0.059 0.000 1.221 171 T HN -0.228 nan 8.240 nan 0.000 0.499 172 Y N 1.588 121.874 120.300 -0.023 0.000 2.165 172 Y HA -0.048 4.500 4.550 -0.004 0.000 0.286 172 Y C 2.031 177.895 175.900 -0.061 0.000 1.155 172 Y CA 2.007 60.080 58.100 -0.046 0.000 1.164 172 Y CB -0.544 37.876 38.460 -0.068 0.000 0.978 172 Y HN 0.834 nan 8.280 nan 0.000 0.513 173 E N 0.017 120.129 120.200 -0.147 0.000 2.110 173 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 173 E C 2.287 178.796 176.600 -0.150 0.000 0.988 173 E CA 1.443 57.700 56.400 -0.238 0.000 0.804 173 E CB -0.437 29.186 29.700 -0.129 0.000 0.745 173 E HN 0.489 nan 8.360 nan 0.000 0.458 174 L N -0.137 121.051 121.223 -0.060 0.000 2.109 174 L HA -0.057 4.281 4.340 -0.003 0.000 0.207 174 L C 2.346 179.221 176.870 0.009 0.000 1.086 174 L CA 0.829 55.656 54.840 -0.021 0.000 0.760 174 L CB -0.426 41.634 42.059 0.002 0.000 0.910 174 L HN 0.151 nan 8.230 nan 0.000 0.437 175 A N 0.314 123.160 122.820 0.043 0.000 1.908 175 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 175 A C 2.225 179.915 177.584 0.177 0.000 1.181 175 A CA 1.578 53.706 52.037 0.152 0.000 0.627 175 A CB -0.747 18.430 19.000 0.295 0.000 0.818 175 A HN 0.380 nan 8.150 nan 0.000 0.445 176 L N -0.785 120.405 121.223 -0.055 0.000 2.201 176 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 176 L C 2.794 179.649 176.870 -0.025 0.000 1.105 176 L CA 0.856 55.623 54.840 -0.121 0.000 0.775 176 L CB -0.372 41.428 42.059 -0.431 0.000 0.913 176 L HN 0.389 nan 8.230 nan 0.000 0.440 177 Q N -0.636 119.146 119.800 -0.030 0.000 2.083 177 Q HA -0.115 4.223 4.340 -0.003 0.000 0.198 177 Q C 2.282 178.285 176.000 0.006 0.000 0.969 177 Q CA 1.784 57.576 55.803 -0.018 0.000 0.838 177 Q CB -0.582 28.142 28.738 -0.023 0.000 0.900 177 Q HN 0.426 nan 8.270 nan 0.000 0.436 178 T N 0.556 115.134 114.554 0.040 0.000 2.708 178 T HA -0.108 4.240 4.350 -0.003 0.000 0.266 178 T C 1.817 176.537 174.700 0.034 0.000 1.037 178 T CA 1.425 63.550 62.100 0.041 0.000 1.146 178 T CB -0.613 68.327 68.868 0.121 0.000 0.865 178 T HN 0.544 nan 8.240 nan 0.000 0.435 179 G N 1.380 110.244 108.800 0.107 0.000 2.475 179 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.220 179 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.220 179 G C 1.521 176.457 174.900 0.060 0.000 1.125 179 G CA 1.116 46.290 45.100 0.124 0.000 0.755 179 G HN 0.436 nan 8.290 nan 0.000 0.565 180 K N -0.188 120.234 120.400 0.036 0.000 2.025 180 K HA -0.023 4.295 4.320 -0.003 0.000 0.207 180 K C 2.642 179.219 176.600 -0.039 0.000 1.049 180 K CA 1.194 57.478 56.287 -0.005 0.000 0.933 180 K CB -0.203 32.287 32.500 -0.018 0.000 0.714 180 K HN 0.211 nan 8.250 nan 0.000 0.438 181 V N 1.602 121.485 119.914 -0.052 0.000 2.343 181 V HA -0.259 3.859 4.120 -0.003 0.000 0.247 181 V C 2.217 178.247 176.094 -0.107 0.000 1.051 181 V CA 1.638 63.889 62.300 -0.083 0.000 1.036 181 V CB -0.372 31.386 31.823 -0.109 0.000 0.654 181 V HN 0.300 nan 8.190 nan 0.000 0.451 182 I N 0.125 120.635 120.570 -0.100 0.000 2.142 182 I HA -0.262 3.906 4.170 -0.003 0.000 0.240 182 I C 2.530 178.574 176.117 -0.122 0.000 1.078 182 I CA 1.786 63.014 61.300 -0.120 0.000 1.343 182 I CB -0.491 37.445 38.000 -0.106 0.000 1.046 182 I HN 0.326 nan 8.210 nan 0.000 0.405 183 E N 0.092 120.238 120.200 -0.090 0.000 2.209 183 E HA -0.303 4.045 4.350 -0.003 0.000 0.196 183 E C 2.090 178.620 176.600 -0.116 0.000 0.993 183 E CA 1.104 57.452 56.400 -0.087 0.000 0.819 183 E CB -0.093 29.578 29.700 -0.050 0.000 0.745 183 E HN 0.528 nan 8.360 nan 0.000 0.477 184 Q N -0.105 119.621 119.800 -0.123 0.000 2.226 184 Q HA 0.033 4.371 4.340 -0.003 0.000 0.199 184 Q C 2.073 177.968 176.000 -0.175 0.000 0.945 184 Q CA 0.433 56.145 55.803 -0.151 0.000 0.861 184 Q CB 0.141 28.798 28.738 -0.135 0.000 0.953 184 Q HN 0.251 nan 8.270 nan 0.000 0.490 185 M N -0.819 118.685 119.600 -0.160 0.000 2.349 185 M HA 0.055 4.533 4.480 -0.003 0.000 0.266 185 M C 0.969 177.227 176.300 -0.070 0.000 1.076 185 M CA 1.327 56.540 55.300 -0.145 0.000 1.126 185 M CB 0.325 32.833 32.600 -0.154 0.000 1.392 185 M HN 0.254 nan 8.290 nan 0.000 0.440 186 G N 0.436 109.168 108.800 -0.114 0.000 3.702 186 G HA2 0.071 4.029 3.960 -0.003 0.000 0.288 186 G HA3 0.071 4.029 3.960 -0.003 0.000 0.288 186 G C 0.890 175.798 174.900 0.013 0.000 1.193 186 G CA -0.282 44.768 45.100 -0.083 0.000 0.952 186 G HN 0.599 nan 8.290 nan 0.000 0.544 187 K N -0.779 119.546 120.400 -0.125 0.000 2.365 187 K HA 0.128 4.446 4.320 -0.003 0.000 0.199 187 K C 0.764 177.166 176.600 -0.331 0.000 1.045 187 K CA 0.647 56.760 56.287 -0.290 0.000 0.962 187 K CB -0.164 32.039 32.500 -0.496 0.000 0.759 187 K HN 0.202 nan 8.250 nan 0.000 0.469 188 F N 0.265 120.284 119.950 0.114 0.000 2.693 188 F HA 0.249 4.774 4.527 -0.003 0.000 0.303 188 F C -0.381 175.433 175.800 0.023 0.000 1.097 188 F CA -0.829 57.200 58.000 0.048 0.000 1.330 188 F CB 0.004 39.001 39.000 -0.006 0.000 1.067 188 F HN -0.138 nan 8.300 nan 0.000 0.565 189 Y N 1.607 121.950 120.300 0.073 0.000 2.454 189 Y HA 0.288 4.836 4.550 -0.003 0.000 0.345 189 Y C -1.457 174.448 175.900 0.009 0.000 0.970 189 Y CA -3.194 54.927 58.100 0.036 0.000 1.204 189 Y CB 0.265 38.730 38.460 0.008 0.000 1.122 189 Y HN -0.078 nan 8.280 nan 0.000 0.514 190 P HA -0.124 nan 4.420 nan 0.000 0.215 190 P C 0.754 178.091 177.300 0.062 0.000 1.157 190 P CA 1.403 64.544 63.100 0.068 0.000 0.859 190 P CB 0.533 32.258 31.700 0.043 0.000 0.786 191 E N -0.703 119.538 120.200 0.069 0.000 2.476 191 E HA 0.056 4.404 4.350 -0.003 0.000 0.191 191 E C 0.375 177.002 176.600 0.046 0.000 1.064 191 E CA -0.186 56.243 56.400 0.047 0.000 0.866 191 E CB -0.359 29.363 29.700 0.036 0.000 0.952 191 E HN 0.208 nan 8.360 nan 0.000 0.492 192 L N 2.199 123.464 121.223 0.069 0.000 2.313 192 L HA 0.128 4.466 4.340 -0.003 0.000 0.282 192 L C -0.191 176.673 176.870 -0.009 0.000 1.092 192 L CA 0.241 55.096 54.840 0.024 0.000 0.831 192 L CB 0.290 42.351 42.059 0.003 0.000 1.159 192 L HN -0.307 nan 8.230 nan 0.000 0.442 193 K N 4.585 124.972 120.400 -0.021 0.000 2.350 193 K HA 0.625 4.943 4.320 -0.003 0.000 0.241 193 K C -1.530 175.042 176.600 -0.047 0.000 0.994 193 K CA -0.894 55.380 56.287 -0.023 0.000 0.839 193 K CB 2.250 34.746 32.500 -0.005 0.000 1.244 193 K HN 0.442 nan 8.250 nan 0.000 0.443 194 L N 0.504 121.692 121.223 -0.058 0.000 2.381 194 L HA 0.698 5.036 4.340 -0.003 0.000 0.268 194 L C -1.379 175.409 176.870 -0.136 0.000 0.997 194 L CA -0.488 54.273 54.840 -0.131 0.000 0.818 194 L CB 1.816 43.764 42.059 -0.187 0.000 1.310 194 L HN 0.748 nan 8.230 nan 0.000 0.416 195 A N 3.768 126.485 122.820 -0.172 0.000 2.355 195 A HA 0.688 5.006 4.320 -0.003 0.000 0.317 195 A C -1.858 175.600 177.584 -0.209 0.000 1.094 195 A CA -0.344 51.655 52.037 -0.063 0.000 0.764 195 A CB 0.743 19.816 19.000 0.122 0.000 1.230 195 A HN 0.609 nan 8.150 nan 0.000 0.448 196 Y N 1.527 121.861 120.300 0.057 0.000 2.491 196 Y HA 0.452 5.001 4.550 -0.003 0.000 0.334 196 Y C 0.911 176.651 175.900 -0.265 0.000 0.969 196 Y CA -0.167 57.909 58.100 -0.040 0.000 1.241 196 Y CB 1.596 40.082 38.460 0.043 0.000 1.105 196 Y HN 0.766 nan 8.280 nan 0.000 0.503 197 A N 4.470 127.048 122.820 -0.404 0.000 3.037 197 A HA 0.493 4.812 4.320 -0.003 0.000 0.272 197 A C -0.202 177.005 177.584 -0.628 0.000 1.723 197 A CA -0.312 51.063 52.037 -1.103 0.000 1.413 197 A CB -1.186 17.057 19.000 -1.260 0.000 1.112 197 A HN 0.522 nan 8.150 nan 0.000 0.606 198 V N -1.333 118.318 119.914 -0.438 0.000 2.864 198 V HA 0.510 4.628 4.120 -0.003 0.000 0.314 198 V C 1.117 177.064 176.094 -0.245 0.000 1.073 198 V CA -1.140 60.965 62.300 -0.325 0.000 0.956 198 V CB 1.514 33.045 31.823 -0.486 0.000 1.023 198 V HN 0.583 nan 8.190 nan 0.000 0.435 199 R N 2.179 122.586 120.500 -0.156 0.000 2.185 199 R HA -0.122 4.216 4.340 -0.003 0.000 0.247 199 R C 2.046 178.299 176.300 -0.078 0.000 1.159 199 R CA 1.747 57.804 56.100 -0.072 0.000 0.988 199 R CB -0.947 29.335 30.300 -0.031 0.000 0.871 199 R HN 1.044 nan 8.270 nan 0.000 0.458 200 G N 0.519 109.214 108.800 -0.175 0.000 2.511 200 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.217 200 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.217 200 G C 0.725 175.560 174.900 -0.108 0.000 1.133 200 G CA -0.257 44.750 45.100 -0.155 0.000 0.792 200 G HN 0.226 nan 8.290 nan 0.000 0.539 201 N N 1.290 119.929 118.700 -0.103 0.000 2.452 201 N HA 0.053 4.791 4.740 -0.003 0.000 0.266 201 N C 0.894 176.449 175.510 0.075 0.000 1.175 201 N CA -0.132 52.923 53.050 0.009 0.000 0.945 201 N CB 0.670 39.215 38.487 0.097 0.000 1.063 201 N HN 0.381 nan 8.380 nan 0.000 0.472 202 K N 3.228 123.654 120.400 0.044 0.000 2.827 202 K HA 0.115 4.433 4.320 -0.003 0.000 0.222 202 K C 0.117 176.727 176.600 0.018 0.000 1.114 202 K CA -0.673 55.638 56.287 0.039 0.000 1.206 202 K CB -0.116 32.397 32.500 0.023 0.000 1.035 202 K HN 0.251 nan 8.250 nan 0.000 0.464 203 L N 2.662 123.879 121.223 -0.010 0.000 2.534 203 L HA 0.039 4.377 4.340 -0.003 0.000 0.271 203 L C -0.101 176.724 176.870 -0.075 0.000 1.178 203 L CA 0.637 55.375 54.840 -0.171 0.000 0.907 203 L CB 0.159 41.883 42.059 -0.559 0.000 1.164 203 L HN 0.193 nan 8.230 nan 0.000 0.482 204 E N 5.500 125.683 120.200 -0.028 0.000 2.354 204 E HA 0.140 4.488 4.350 -0.003 0.000 0.269 204 E C -0.124 176.582 176.600 0.176 0.000 1.036 204 E CA -0.407 56.033 56.400 0.066 0.000 0.876 204 E CB 0.522 30.243 29.700 0.035 0.000 1.009 204 E HN 0.518 nan 8.360 nan 0.000 0.416 205 R N 0.929 121.554 120.500 0.210 0.000 2.523 205 R HA 0.214 4.552 4.340 -0.003 0.000 0.281 205 R C 0.712 177.097 176.300 0.140 0.000 0.969 205 R CA 0.697 56.903 56.100 0.178 0.000 1.093 205 R CB -0.001 30.315 30.300 0.027 0.000 0.917 205 R HN 0.719 nan 8.270 nan 0.000 0.408 206 G N -0.018 108.880 108.800 0.163 0.000 2.356 206 G HA2 0.327 4.285 3.960 -0.003 0.000 0.281 206 G HA3 0.327 4.285 3.960 -0.003 0.000 0.281 206 G C -1.310 173.647 174.900 0.095 0.000 1.246 206 G CA -0.296 44.864 45.100 0.100 0.000 0.889 206 G HN 0.724 nan 8.290 nan 0.000 0.486 207 Q N 0.103 119.944 119.800 0.069 0.000 2.524 207 Q HA 0.509 4.847 4.340 -0.003 0.000 0.246 207 Q C 0.595 176.655 176.000 0.099 0.000 1.063 207 Q CA 0.615 56.450 55.803 0.052 0.000 0.945 207 Q CB -0.179 28.577 28.738 0.032 0.000 1.292 207 Q HN 0.703 nan 8.270 nan 0.000 0.518 208 K N 0.756 121.199 120.400 0.071 0.000 2.414 208 K HA 0.301 4.619 4.320 -0.003 0.000 0.272 208 K C 0.716 177.355 176.600 0.065 0.000 0.993 208 K CA 0.074 56.417 56.287 0.092 0.000 0.964 208 K CB 0.202 32.742 32.500 0.066 0.000 0.925 208 K HN 0.769 nan 8.250 nan 0.000 0.487 209 I N -1.060 119.535 120.570 0.041 0.000 2.882 209 I HA -0.007 4.161 4.170 -0.003 0.000 0.286 209 I C 0.816 176.971 176.117 0.064 0.000 1.139 209 I CA -0.086 61.215 61.300 0.002 0.000 1.379 209 I CB 1.206 39.177 38.000 -0.048 0.000 1.410 209 I HN 0.593 nan 8.210 nan 0.000 0.594 210 S N 0.747 116.476 115.700 0.048 0.000 2.559 210 S HA 0.240 4.708 4.470 -0.003 0.000 0.226 210 S C 0.214 174.838 174.600 0.041 0.000 1.000 210 S CA -0.526 57.709 58.200 0.059 0.000 0.948 210 S CB -0.320 62.904 63.200 0.040 0.000 0.870 210 S HN 0.751 nan 8.310 nan 0.000 0.497 211 E N 2.222 122.448 120.200 0.043 0.000 2.366 211 E HA 0.237 4.585 4.350 -0.003 0.000 0.266 211 E C 0.631 177.246 176.600 0.025 0.000 1.015 211 E CA -0.028 56.387 56.400 0.025 0.000 0.906 211 E CB 0.527 30.243 29.700 0.027 0.000 0.979 211 E HN 0.314 nan 8.360 nan 0.000 0.443 212 Q N 1.556 121.348 119.800 -0.013 0.000 2.230 212 Q HA 0.092 4.430 4.340 -0.003 0.000 0.202 212 Q C 0.063 176.061 176.000 -0.005 0.000 0.963 212 Q CA 0.870 56.654 55.803 -0.030 0.000 0.866 212 Q CB 0.155 28.853 28.738 -0.066 0.000 0.931 212 Q HN 0.518 nan 8.270 nan 0.000 0.452 213 I N 0.352 120.910 120.570 -0.020 0.000 2.436 213 I HA 0.296 4.464 4.170 -0.003 0.000 0.289 213 I C -1.119 174.977 176.117 -0.034 0.000 1.010 213 I CA -0.991 60.293 61.300 -0.027 0.000 1.098 213 I CB 2.160 40.120 38.000 -0.068 0.000 1.266 213 I HN -0.261 nan 8.210 nan 0.000 0.434 214 V N 7.243 127.155 119.914 -0.003 0.000 2.448 214 V HA 0.528 4.647 4.120 -0.003 0.000 0.295 214 V C -0.077 175.980 176.094 -0.063 0.000 1.025 214 V CA -0.458 61.831 62.300 -0.019 0.000 0.859 214 V CB 1.842 33.714 31.823 0.082 0.000 0.988 214 V HN 0.461 nan 8.190 nan 0.000 0.431 215 I N 3.256 123.744 120.570 -0.137 0.000 2.603 215 I HA 0.999 5.167 4.170 -0.003 0.000 0.300 215 I C 0.529 176.620 176.117 -0.042 0.000 1.017 215 I CA -0.451 60.800 61.300 -0.081 0.000 1.098 215 I CB 2.161 40.121 38.000 -0.067 0.000 1.279 215 I HN 0.783 nan 8.210 nan 0.000 0.437 216 G N 1.834 110.623 108.800 -0.020 0.000 2.322 216 G HA2 0.442 4.400 3.960 -0.003 0.000 0.295 216 G HA3 0.442 4.400 3.960 -0.003 0.000 0.295 216 G C -1.157 173.707 174.900 -0.061 0.000 1.369 216 G CA -0.584 44.485 45.100 -0.051 0.000 0.821 216 G HN 0.672 nan 8.290 nan 0.000 0.536 217 T N -0.673 113.832 114.554 -0.081 0.000 2.875 217 T HA 0.605 4.953 4.350 -0.003 0.000 0.284 217 T C -1.548 173.124 174.700 -0.046 0.000 0.995 217 T CA -1.412 60.648 62.100 -0.067 0.000 1.060 217 T CB 2.168 71.030 68.868 -0.011 0.000 0.967 217 T HN 0.144 nan 8.240 nan 0.000 0.476 218 P HA -0.163 nan 4.420 nan 0.000 0.217 218 P C 1.863 179.208 177.300 0.076 0.000 1.158 218 P CA 1.770 64.907 63.100 0.062 0.000 0.887 218 P CB -0.395 31.384 31.700 0.131 0.000 0.792 219 G N -1.415 107.446 108.800 0.102 0.000 2.459 219 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.217 219 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.217 219 G C 1.503 176.422 174.900 0.031 0.000 1.183 219 G CA 1.791 46.935 45.100 0.073 0.000 0.776 219 G HN 0.209 nan 8.290 nan 0.000 0.552 220 T N 0.597 115.127 114.554 -0.040 0.000 2.821 220 T HA -0.053 4.295 4.350 -0.003 0.000 0.267 220 T C 2.552 177.111 174.700 -0.236 0.000 1.046 220 T CA 1.051 63.064 62.100 -0.145 0.000 1.139 220 T CB -0.196 68.493 68.868 -0.299 0.000 0.871 220 T HN 0.052 nan 8.240 nan 0.000 0.454 221 V N 1.687 121.484 119.914 -0.194 0.000 2.343 221 V HA -0.116 4.002 4.120 -0.003 0.000 0.247 221 V C 2.403 178.549 176.094 0.087 0.000 1.051 221 V CA 1.252 63.493 62.300 -0.098 0.000 1.036 221 V CB -0.678 31.126 31.823 -0.031 0.000 0.654 221 V HN 0.325 nan 8.190 nan 0.000 0.451 222 L N 0.695 121.969 121.223 0.086 0.000 2.042 222 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 222 L C 2.028 178.986 176.870 0.148 0.000 1.076 222 L CA 2.192 57.097 54.840 0.109 0.000 0.749 222 L CB -0.967 41.144 42.059 0.087 0.000 0.893 222 L HN 0.334 nan 8.230 nan 0.000 0.432 223 D N -1.250 119.259 120.400 0.182 0.000 2.097 223 D HA -0.224 4.414 4.640 -0.003 0.000 0.195 223 D C 1.892 178.402 176.300 0.350 0.000 0.989 223 D CA 1.456 55.600 54.000 0.240 0.000 0.827 223 D CB -0.516 40.455 40.800 0.285 0.000 0.966 223 D HN 0.407 nan 8.370 nan 0.000 0.456 224 W N 0.652 122.036 121.300 0.141 0.000 2.350 224 W HA -0.101 4.557 4.660 -0.004 0.000 0.289 224 W C 2.296 178.881 176.519 0.110 0.000 1.215 224 W CA 0.050 57.523 57.345 0.214 0.000 1.236 224 W CB -0.997 28.621 29.460 0.262 0.000 1.130 224 W HN 0.086 nan 8.180 nan 0.000 0.541 225 C N -0.623 118.858 119.300 0.302 0.000 2.563 225 C HA 0.067 4.525 4.460 -0.003 0.000 0.268 225 C C 2.341 177.382 174.990 0.086 0.000 1.365 225 C CA 1.075 60.195 59.018 0.170 0.000 1.754 225 C CB -1.409 26.416 27.740 0.141 0.000 1.932 225 C HN 0.340 nan 8.230 nan 0.000 0.536 226 S N 0.234 115.981 115.700 0.078 0.000 3.375 226 S HA 0.131 4.599 4.470 -0.003 0.000 0.178 226 S C 1.502 176.093 174.600 -0.014 0.000 0.868 226 S CA 0.055 58.271 58.200 0.026 0.000 1.129 226 S CB -0.350 62.869 63.200 0.033 0.000 1.035 226 S HN 0.294 nan 8.310 nan 0.000 0.840 227 K N 0.985 121.383 120.400 -0.004 0.000 2.032 227 K HA -0.101 4.217 4.320 -0.003 0.000 0.218 227 K C 1.974 178.500 176.600 -0.124 0.000 1.054 227 K CA 2.140 58.404 56.287 -0.039 0.000 0.941 227 K CB -0.738 31.761 32.500 -0.003 0.000 0.720 227 K HN 0.563 nan 8.250 nan 0.000 0.449 228 L N 0.521 121.636 121.223 -0.180 0.000 2.554 228 L HA 0.074 4.412 4.340 -0.003 0.000 0.226 228 L C 0.310 176.708 176.870 -0.786 0.000 1.137 228 L CA 0.120 54.655 54.840 -0.508 0.000 0.863 228 L CB -0.241 41.480 42.059 -0.563 0.000 0.985 228 L HN 0.192 nan 8.230 nan 0.000 0.451 229 K N 0.322 120.485 120.400 -0.396 0.000 3.490 229 K HA -0.233 4.085 4.320 -0.003 0.000 0.273 229 K C 0.201 176.591 176.600 -0.350 0.000 0.916 229 K CA 0.290 56.407 56.287 -0.283 0.000 0.718 229 K CB -1.206 31.163 32.500 -0.218 0.000 1.477 229 K HN 0.177 nan 8.250 nan 0.000 0.452 230 F N -0.246 119.628 119.950 -0.127 0.000 2.714 230 F HA 0.270 4.795 4.527 -0.003 0.000 0.294 230 F C 1.105 176.865 175.800 -0.066 0.000 1.120 230 F CA 0.231 58.093 58.000 -0.231 0.000 1.398 230 F CB 0.509 39.106 39.000 -0.671 0.000 1.120 230 F HN 0.067 nan 8.300 nan 0.000 0.589 231 I N -0.357 120.325 120.570 0.187 0.000 2.582 231 I HA 0.202 4.370 4.170 -0.003 0.000 0.292 231 I C -1.074 175.102 176.117 0.099 0.000 1.066 231 I CA -1.044 60.365 61.300 0.181 0.000 1.053 231 I CB 2.036 40.198 38.000 0.269 0.000 1.241 231 I HN -0.326 nan 8.210 nan 0.000 0.421 232 D N 7.803 128.239 120.400 0.061 0.000 2.380 232 D HA 0.270 4.908 4.640 -0.003 0.000 0.230 232 D C -1.766 174.552 176.300 0.030 0.000 1.154 232 D CA -2.177 51.829 54.000 0.011 0.000 0.859 232 D CB 1.557 42.322 40.800 -0.058 0.000 1.045 232 D HN 0.154 nan 8.370 nan 0.000 0.495 233 P HA -0.101 nan 4.420 nan 0.000 0.220 233 P C 0.936 178.246 177.300 0.018 0.000 1.148 233 P CA 0.748 63.871 63.100 0.039 0.000 0.803 233 P CB 0.300 32.012 31.700 0.021 0.000 0.782 234 K N -0.159 120.238 120.400 -0.005 0.000 2.555 234 K HA -0.004 4.314 4.320 -0.003 0.000 0.193 234 K C 1.280 177.876 176.600 -0.008 0.000 1.032 234 K CA 0.725 57.004 56.287 -0.013 0.000 1.004 234 K CB -0.139 32.344 32.500 -0.027 0.000 0.804 234 K HN 0.312 nan 8.250 nan 0.000 0.496 235 K N 0.310 120.708 120.400 -0.002 0.000 2.358 235 K HA 0.172 4.490 4.320 -0.003 0.000 0.197 235 K C 0.171 176.847 176.600 0.125 0.000 1.025 235 K CA -0.176 56.121 56.287 0.018 0.000 1.104 235 K CB 0.622 33.041 32.500 -0.136 0.000 0.855 235 K HN -0.072 nan 8.250 nan 0.000 0.531 236 I N 2.254 122.888 120.570 0.107 0.000 2.517 236 I HA -0.008 4.160 4.170 -0.003 0.000 0.285 236 I C 1.187 177.375 176.117 0.118 0.000 1.106 236 I CA 0.610 61.989 61.300 0.132 0.000 1.402 236 I CB 0.819 38.897 38.000 0.130 0.000 1.399 236 I HN 0.063 nan 8.210 nan 0.000 0.535 237 K N 4.085 124.562 120.400 0.129 0.000 2.166 237 K HA 0.179 4.497 4.320 -0.003 0.000 0.201 237 K C -0.085 176.586 176.600 0.118 0.000 1.052 237 K CA 0.750 57.104 56.287 0.112 0.000 0.969 237 K CB 0.535 33.099 32.500 0.106 0.000 0.761 237 K HN 0.384 nan 8.250 nan 0.000 0.459 238 V N 1.547 121.542 119.914 0.135 0.000 2.577 238 V HA 0.297 4.415 4.120 -0.003 0.000 0.303 238 V C -1.377 174.835 176.094 0.197 0.000 1.042 238 V CA -0.930 61.460 62.300 0.150 0.000 0.872 238 V CB 1.548 33.443 31.823 0.121 0.000 0.998 238 V HN 0.067 nan 8.190 nan 0.000 0.423 239 F N 5.518 125.489 119.950 0.034 0.000 2.449 239 F HA 0.802 5.327 4.527 -0.003 0.000 0.342 239 F C -0.762 175.033 175.800 -0.008 0.000 1.127 239 F CA -0.512 57.495 58.000 0.012 0.000 0.975 239 F CB 1.580 40.584 39.000 0.008 0.000 1.146 239 F HN 0.284 nan 8.300 nan 0.000 0.444 240 V N 7.682 127.207 119.914 -0.648 0.000 2.459 240 V HA 0.374 4.492 4.120 -0.003 0.000 0.295 240 V C -0.634 174.939 176.094 -0.868 0.000 1.029 240 V CA -0.839 61.071 62.300 -0.650 0.000 0.874 240 V CB 1.781 33.197 31.823 -0.678 0.000 0.985 240 V HN 0.762 nan 8.190 nan 0.000 0.438 241 L N 4.110 124.979 121.223 -0.592 0.000 2.283 241 L HA 0.557 4.895 4.340 -0.003 0.000 0.281 241 L C -0.454 176.312 176.870 -0.174 0.000 1.033 241 L CA -0.261 54.365 54.840 -0.357 0.000 0.848 241 L CB 1.043 43.019 42.059 -0.138 0.000 1.226 241 L HN 0.664 nan 8.230 nan 0.000 0.429 242 D N 3.482 123.755 120.400 -0.212 0.000 2.283 242 D HA 0.135 4.773 4.640 -0.003 0.000 0.248 242 D C -0.039 176.264 176.300 0.005 0.000 1.072 242 D CA 0.330 54.257 54.000 -0.121 0.000 0.929 242 D CB 0.918 41.630 40.800 -0.147 0.000 1.182 242 D HN 0.493 nan 8.370 nan 0.000 0.433 243 E N 1.155 121.395 120.200 0.066 0.000 2.297 243 E HA -0.273 4.075 4.350 -0.003 0.000 0.228 243 E C 0.801 177.446 176.600 0.075 0.000 1.213 243 E CA 0.673 57.112 56.400 0.065 0.000 0.712 243 E CB -1.931 27.790 29.700 0.035 0.000 1.202 243 E HN 0.514 nan 8.360 nan 0.000 0.376 244 A N 1.566 124.462 122.820 0.126 0.000 1.927 244 A HA -0.286 4.033 4.320 -0.003 0.000 0.220 244 A C 1.940 179.603 177.584 0.131 0.000 1.185 244 A CA 2.102 54.254 52.037 0.192 0.000 0.639 244 A CB -0.341 18.842 19.000 0.305 0.000 0.820 244 A HN 0.546 nan 8.150 nan 0.000 0.451 245 D N -0.275 120.190 120.400 0.109 0.000 2.263 245 D HA -0.098 4.540 4.640 -0.003 0.000 0.208 245 D C 1.597 177.925 176.300 0.047 0.000 0.971 245 D CA 1.587 55.637 54.000 0.083 0.000 0.867 245 D CB -0.454 40.384 40.800 0.063 0.000 0.929 245 D HN 0.327 nan 8.370 nan 0.000 0.492 246 V N 0.426 120.362 119.914 0.038 0.000 2.825 246 V HA -0.004 4.114 4.120 -0.003 0.000 0.246 246 V C 2.575 178.681 176.094 0.020 0.000 1.068 246 V CA 0.707 63.023 62.300 0.026 0.000 1.088 246 V CB -0.270 31.567 31.823 0.023 0.000 0.733 246 V HN 0.068 nan 8.190 nan 0.000 0.468 247 M N 0.577 120.174 119.600 -0.005 0.000 2.319 247 M HA -0.011 4.467 4.480 -0.003 0.000 0.265 247 M C 1.959 178.210 176.300 -0.081 0.000 1.068 247 M CA 1.531 56.810 55.300 -0.035 0.000 1.118 247 M CB -0.203 32.353 32.600 -0.073 0.000 1.395 247 M HN 0.494 nan 8.290 nan 0.000 0.435 248 I N -2.276 118.198 120.570 -0.160 0.000 2.916 248 I HA -0.037 4.131 4.170 -0.003 0.000 0.267 248 I C 2.148 178.208 176.117 -0.095 0.000 1.263 248 I CA 0.899 62.060 61.300 -0.232 0.000 1.471 248 I CB -0.996 36.892 38.000 -0.186 0.000 1.089 248 I HN 0.150 nan 8.210 nan 0.000 0.468 249 A N 1.057 123.862 122.820 -0.025 0.000 1.917 249 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 249 A C 1.476 179.047 177.584 -0.021 0.000 1.182 249 A CA 1.883 53.918 52.037 -0.003 0.000 0.633 249 A CB -1.036 17.980 19.000 0.026 0.000 0.819 249 A HN 0.521 nan 8.150 nan 0.000 0.448 250 T N 0.453 114.993 114.554 -0.024 0.000 2.749 250 T HA 0.257 4.605 4.350 -0.003 0.000 0.287 250 T C 0.813 175.459 174.700 -0.089 0.000 0.970 250 T CA -0.521 61.518 62.100 -0.103 0.000 0.980 250 T CB 1.530 70.214 68.868 -0.307 0.000 0.924 250 T HN 0.289 nan 8.240 nan 0.000 0.456 251 Q N 2.788 122.542 119.800 -0.076 0.000 2.152 251 Q HA -0.141 4.198 4.340 -0.003 0.000 0.206 251 Q C 2.396 178.367 176.000 -0.048 0.000 0.985 251 Q CA 2.061 57.829 55.803 -0.058 0.000 0.863 251 Q CB -0.585 28.130 28.738 -0.039 0.000 0.904 251 Q HN 0.943 nan 8.270 nan 0.000 0.422 252 G N -0.624 108.129 108.800 -0.078 0.000 2.446 252 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.217 252 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.217 252 G C 1.148 176.049 174.900 0.003 0.000 1.168 252 G CA 1.152 46.212 45.100 -0.065 0.000 0.771 252 G HN 0.514 nan 8.290 nan 0.000 0.551 253 H N -0.066 118.986 119.070 -0.030 0.000 2.387 253 H HA -0.064 4.490 4.556 -0.003 0.000 0.299 253 H C 2.931 178.242 175.328 -0.028 0.000 1.099 253 H CA 1.244 57.276 56.048 -0.026 0.000 1.315 253 H CB 0.192 29.924 29.762 -0.049 0.000 1.380 253 H HN 0.423 nan 8.280 nan 0.000 0.513 254 Q N 0.426 120.236 119.800 0.016 0.000 1.967 254 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 254 Q C 1.871 177.971 176.000 0.166 0.000 0.985 254 Q CA 1.394 57.178 55.803 -0.031 0.000 0.839 254 Q CB 0.017 28.663 28.738 -0.154 0.000 0.906 254 Q HN 0.532 nan 8.270 nan 0.000 0.423 255 D N 0.683 121.144 120.400 0.101 0.000 2.133 255 D HA -0.188 4.450 4.640 -0.003 0.000 0.195 255 D C 1.966 178.332 176.300 0.110 0.000 0.997 255 D CA 1.349 55.408 54.000 0.099 0.000 0.840 255 D CB -0.127 40.707 40.800 0.056 0.000 0.947 255 D HN 0.345 nan 8.370 nan 0.000 0.452 256 Q N 0.276 120.146 119.800 0.117 0.000 2.119 256 Q HA -0.059 4.279 4.340 -0.003 0.000 0.201 256 Q C 2.392 178.479 176.000 0.145 0.000 0.972 256 Q CA 1.007 56.882 55.803 0.119 0.000 0.847 256 Q CB -0.001 28.816 28.738 0.131 0.000 0.903 256 Q HN 0.082 nan 8.270 nan 0.000 0.433 257 S N 0.615 116.438 115.700 0.206 0.000 2.356 257 S HA -0.115 4.353 4.470 -0.003 0.000 0.223 257 S C 1.931 176.649 174.600 0.196 0.000 1.032 257 S CA 0.830 59.191 58.200 0.267 0.000 1.005 257 S CB -0.140 63.309 63.200 0.415 0.000 0.867 257 S HN 0.268 nan 8.310 nan 0.000 0.449 258 I N 1.771 122.455 120.570 0.190 0.000 2.151 258 I HA -0.194 3.974 4.170 -0.003 0.000 0.243 258 I C 2.330 178.455 176.117 0.014 0.000 1.080 258 I CA 1.605 62.951 61.300 0.076 0.000 1.339 258 I CB -1.093 36.965 38.000 0.097 0.000 1.039 258 I HN 0.284 nan 8.210 nan 0.000 0.409 259 R N 0.098 120.621 120.500 0.039 0.000 2.189 259 R HA -0.029 4.309 4.340 -0.003 0.000 0.223 259 R C 2.258 178.553 176.300 -0.008 0.000 1.092 259 R CA 0.856 56.964 56.100 0.014 0.000 0.989 259 R CB -0.080 30.239 30.300 0.032 0.000 0.876 259 R HN 0.385 nan 8.270 nan 0.000 0.457 260 I N 0.168 120.737 120.570 -0.002 0.000 2.400 260 I HA -0.205 3.963 4.170 -0.003 0.000 0.248 260 I C 2.679 178.678 176.117 -0.197 0.000 1.109 260 I CA 0.735 62.013 61.300 -0.036 0.000 1.425 260 I CB -0.257 37.776 38.000 0.056 0.000 1.094 260 I HN 0.145 nan 8.210 nan 0.000 0.425 261 Q N 1.779 121.398 119.800 -0.302 0.000 2.234 261 Q HA -0.202 4.136 4.340 -0.003 0.000 0.206 261 Q C 2.100 177.915 176.000 -0.308 0.000 0.980 261 Q CA 1.603 57.086 55.803 -0.534 0.000 0.869 261 Q CB -0.043 28.437 28.738 -0.429 0.000 0.912 261 Q HN 0.470 nan 8.270 nan 0.000 0.436 262 R N -0.820 119.574 120.500 -0.176 0.000 2.236 262 R HA 0.076 4.414 4.340 -0.003 0.000 0.208 262 R C 2.137 178.378 176.300 -0.099 0.000 1.036 262 R CA 0.803 56.832 56.100 -0.117 0.000 1.001 262 R CB 0.019 30.275 30.300 -0.074 0.000 0.896 262 R HN 0.301 nan 8.270 nan 0.000 0.464 263 M N 0.415 119.954 119.600 -0.103 0.000 2.556 263 M HA 0.079 4.557 4.480 -0.003 0.000 0.245 263 M C 0.230 176.486 176.300 -0.074 0.000 1.128 263 M CA 0.464 55.723 55.300 -0.068 0.000 1.069 263 M CB 0.220 32.795 32.600 -0.041 0.000 1.469 263 M HN 0.019 nan 8.290 nan 0.000 0.494 264 L N 0.965 122.117 121.223 -0.120 0.000 2.453 264 L HA 0.266 4.604 4.340 -0.003 0.000 0.261 264 L C -2.016 174.814 176.870 -0.066 0.000 1.179 264 L CA -2.079 52.701 54.840 -0.100 0.000 0.813 264 L CB -0.153 41.802 42.059 -0.173 0.000 1.110 264 L HN -0.167 nan 8.230 nan 0.000 0.466 265 P HA 0.085 nan 4.420 nan 0.000 0.269 265 P C -0.025 177.259 177.300 -0.027 0.000 1.209 265 P CA -0.121 62.966 63.100 -0.022 0.000 0.776 265 P CB 0.487 32.187 31.700 -0.000 0.000 0.876 266 R N 1.956 122.441 120.500 -0.024 0.000 2.237 266 R HA -0.095 4.243 4.340 -0.003 0.000 0.219 266 R C 1.165 177.458 176.300 -0.011 0.000 1.080 266 R CA 1.134 57.219 56.100 -0.025 0.000 0.995 266 R CB -0.335 29.951 30.300 -0.023 0.000 0.875 266 R HN 0.590 nan 8.270 nan 0.000 0.462 267 N N -0.389 118.312 118.700 0.001 0.000 2.230 267 N HA -0.049 4.689 4.740 -0.003 0.000 0.202 267 N C 0.010 175.537 175.510 0.028 0.000 1.119 267 N CA -0.261 52.798 53.050 0.015 0.000 0.851 267 N CB -0.429 38.069 38.487 0.018 0.000 0.990 267 N HN -0.006 nan 8.380 nan 0.000 0.497 268 C N 1.532 120.847 119.300 0.025 0.000 2.642 268 C HA 0.098 4.556 4.460 -0.003 0.000 0.420 268 C C 0.873 175.902 174.990 0.065 0.000 1.349 268 C CA -0.405 58.642 59.018 0.048 0.000 1.821 268 C CB -0.906 26.855 27.740 0.035 0.000 2.637 268 C HN 0.572 nan 8.230 nan 0.000 0.605 269 Q N 5.956 125.811 119.800 0.093 0.000 2.296 269 Q HA 0.296 4.634 4.340 -0.003 0.000 0.263 269 Q C -0.573 175.515 176.000 0.147 0.000 1.026 269 Q CA 0.133 55.998 55.803 0.103 0.000 0.912 269 Q CB 0.479 29.280 28.738 0.106 0.000 1.198 269 Q HN 0.738 nan 8.270 nan 0.000 0.407 270 M N 5.884 125.563 119.600 0.132 0.000 2.113 270 M HA 0.383 4.861 4.480 -0.003 0.000 0.352 270 M C -1.087 175.280 176.300 0.111 0.000 1.170 270 M CA -0.365 55.051 55.300 0.194 0.000 1.053 270 M CB 0.412 33.100 32.600 0.147 0.000 1.601 270 M HN 0.528 nan 8.290 nan 0.000 0.459 271 L N 5.021 126.298 121.223 0.091 0.000 2.381 271 L HA 0.724 5.062 4.340 -0.003 0.000 0.274 271 L C -0.825 176.004 176.870 -0.068 0.000 0.988 271 L CA -0.562 54.282 54.840 0.008 0.000 0.824 271 L CB 2.330 44.510 42.059 0.203 0.000 1.263 271 L HN 0.669 nan 8.230 nan 0.000 0.410 272 L N 2.878 123.974 121.223 -0.212 0.000 2.381 272 L HA 0.687 5.025 4.340 -0.003 0.000 0.274 272 L C -1.575 175.118 176.870 -0.294 0.000 0.988 272 L CA -0.169 54.596 54.840 -0.125 0.000 0.824 272 L CB 1.685 43.718 42.059 -0.043 0.000 1.263 272 L HN 0.352 nan 8.230 nan 0.000 0.410 273 F N 2.870 122.804 119.950 -0.028 0.000 2.522 273 F HA 0.758 5.283 4.527 -0.003 0.000 0.324 273 F C 0.225 176.027 175.800 0.003 0.000 1.077 273 F CA -0.493 57.511 58.000 0.006 0.000 0.944 273 F CB 2.311 41.336 39.000 0.041 0.000 1.175 273 F HN 0.428 nan 8.300 nan 0.000 0.468 274 S N 0.165 115.927 115.700 0.104 0.000 2.537 274 S HA 0.677 5.145 4.470 -0.003 0.000 0.271 274 S C 0.116 174.667 174.600 -0.081 0.000 1.148 274 S CA 0.043 58.246 58.200 0.005 0.000 0.868 274 S CB 1.471 64.647 63.200 -0.042 0.000 1.115 274 S HN 0.806 nan 8.310 nan 0.000 0.461 275 A N 2.069 124.861 122.820 -0.046 0.000 1.935 275 A HA 0.322 4.640 4.320 -0.003 0.000 0.214 275 A C 1.162 178.679 177.584 -0.111 0.000 1.178 275 A CA 1.628 53.631 52.037 -0.057 0.000 0.640 275 A CB -0.717 18.274 19.000 -0.015 0.000 0.825 275 A HN 1.226 nan 8.150 nan 0.000 0.447 276 T N -5.553 108.941 114.554 -0.100 0.000 2.916 276 T HA 0.641 4.989 4.350 -0.003 0.000 0.292 276 T C -0.864 173.823 174.700 -0.021 0.000 1.064 276 T CA -0.583 61.481 62.100 -0.060 0.000 1.011 276 T CB 1.329 70.212 68.868 0.024 0.000 1.152 276 T HN -0.016 nan 8.240 nan 0.000 0.510 277 F N 1.203 121.184 119.950 0.051 0.000 2.627 277 F HA 0.436 4.962 4.527 -0.003 0.000 0.329 277 F C 0.714 176.556 175.800 0.070 0.000 1.378 277 F CA -1.774 56.267 58.000 0.067 0.000 1.134 277 F CB 0.057 39.047 39.000 -0.017 0.000 1.229 277 F HN 0.815 nan 8.300 nan 0.000 0.537 278 E N 0.384 120.751 120.200 0.278 0.000 2.437 278 E HA -0.125 4.223 4.350 -0.003 0.000 0.263 278 E C 1.114 177.844 176.600 0.216 0.000 1.030 278 E CA 0.194 56.708 56.400 0.189 0.000 0.934 278 E CB 0.778 30.563 29.700 0.141 0.000 0.943 278 E HN 0.439 nan 8.360 nan 0.000 0.444 279 D N 2.085 122.581 120.400 0.160 0.000 2.191 279 D HA -0.256 4.382 4.640 -0.003 0.000 0.195 279 D C 1.677 178.099 176.300 0.204 0.000 1.003 279 D CA 2.397 56.504 54.000 0.178 0.000 0.867 279 D CB -0.010 40.863 40.800 0.122 0.000 0.926 279 D HN 0.435 nan 8.370 nan 0.000 0.450 280 S N -0.913 114.887 115.700 0.167 0.000 2.383 280 S HA -0.135 4.333 4.470 -0.003 0.000 0.227 280 S C 2.254 176.985 174.600 0.218 0.000 1.026 280 S CA 1.226 59.517 58.200 0.151 0.000 0.981 280 S CB -0.754 62.505 63.200 0.098 0.000 0.818 280 S HN 0.194 nan 8.310 nan 0.000 0.472 281 V N 0.798 120.879 119.914 0.279 0.000 2.343 281 V HA -0.134 3.984 4.120 -0.003 0.000 0.247 281 V C 2.195 178.564 176.094 0.458 0.000 1.051 281 V CA 1.745 64.283 62.300 0.396 0.000 1.036 281 V CB -1.209 30.890 31.823 0.459 0.000 0.654 281 V HN 0.703 nan 8.190 nan 0.000 0.451 282 W N 1.158 122.528 121.300 0.116 0.000 2.379 282 W HA -0.153 4.504 4.660 -0.003 0.000 0.307 282 W C 2.301 178.800 176.519 -0.035 0.000 1.200 282 W CA 1.198 58.475 57.345 -0.114 0.000 1.297 282 W CB 0.024 29.322 29.460 -0.270 0.000 1.140 282 W HN 0.144 nan 8.180 nan 0.000 0.507 283 K N 0.225 120.595 120.400 -0.051 0.000 2.283 283 K HA -0.169 4.149 4.320 -0.003 0.000 0.202 283 K C 1.707 178.258 176.600 -0.083 0.000 1.048 283 K CA 1.197 57.382 56.287 -0.171 0.000 0.948 283 K CB -1.222 31.266 32.500 -0.019 0.000 0.742 283 K HN 0.355 nan 8.250 nan 0.000 0.458 284 F N 1.257 121.152 119.950 -0.090 0.000 2.149 284 F HA -0.061 4.464 4.527 -0.003 0.000 0.294 284 F C 2.094 177.848 175.800 -0.076 0.000 1.095 284 F CA 1.122 59.094 58.000 -0.047 0.000 1.276 284 F CB -0.072 38.944 39.000 0.027 0.000 1.023 284 F HN -0.019 nan 8.300 nan 0.000 0.480 285 A N 0.450 123.112 122.820 -0.263 0.000 1.908 285 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 285 A C 2.098 179.416 177.584 -0.442 0.000 1.181 285 A CA 2.009 53.835 52.037 -0.352 0.000 0.627 285 A CB -0.999 17.969 19.000 -0.054 0.000 0.818 285 A HN 0.638 nan 8.150 nan 0.000 0.445 286 Q N -0.731 118.734 119.800 -0.557 0.000 2.291 286 Q HA -0.151 4.187 4.340 -0.003 0.000 0.206 286 Q C 1.660 177.458 176.000 -0.337 0.000 0.976 286 Q CA 1.543 57.033 55.803 -0.521 0.000 0.875 286 Q CB -0.119 28.232 28.738 -0.644 0.000 0.927 286 Q HN 0.675 nan 8.270 nan 0.000 0.450 287 K N -0.703 119.503 120.400 -0.322 0.000 2.361 287 K HA 0.031 4.349 4.320 -0.003 0.000 0.196 287 K C 1.552 178.001 176.600 -0.252 0.000 1.039 287 K CA 0.333 56.480 56.287 -0.233 0.000 1.001 287 K CB 0.719 33.130 32.500 -0.149 0.000 0.795 287 K HN -0.028 nan 8.250 nan 0.000 0.495 288 V N 0.092 119.793 119.914 -0.355 0.000 3.085 288 V HA 0.048 4.166 4.120 -0.003 0.000 0.245 288 V C 0.483 176.481 176.094 -0.160 0.000 1.114 288 V CA 0.363 62.495 62.300 -0.280 0.000 1.108 288 V CB 1.083 32.657 31.823 -0.414 0.000 0.798 288 V HN -0.146 nan 8.190 nan 0.000 0.471 289 V N 3.295 123.106 119.914 -0.172 0.000 2.266 289 V HA 0.392 4.510 4.120 -0.003 0.000 0.271 289 V C -2.686 173.345 176.094 -0.105 0.000 1.032 289 V CA -1.697 60.544 62.300 -0.098 0.000 0.806 289 V CB 0.895 32.673 31.823 -0.075 0.000 1.052 289 V HN 0.319 nan 8.190 nan 0.000 0.449 290 P HA 0.323 nan 4.420 nan 0.000 0.279 290 P C -0.294 176.979 177.300 -0.047 0.000 1.239 290 P CA 0.022 63.077 63.100 -0.076 0.000 0.789 290 P CB 0.397 32.057 31.700 -0.067 0.000 0.933 291 D N 0.026 120.401 120.400 -0.041 0.000 2.828 291 D HA -0.114 4.524 4.640 -0.003 0.000 0.241 291 D C -2.314 173.984 176.300 -0.003 0.000 1.142 291 D CA 0.419 54.408 54.000 -0.017 0.000 0.755 291 D CB -1.402 39.392 40.800 -0.010 0.000 1.014 291 D HN 0.291 nan 8.370 nan 0.000 0.420 292 P HA 0.231 nan 4.420 nan 0.000 0.300 292 P C 0.110 177.438 177.300 0.046 0.000 1.326 292 P CA -0.578 62.533 63.100 0.018 0.000 0.844 292 P CB 0.878 32.587 31.700 0.014 0.000 0.992 293 N N 1.571 120.297 118.700 0.044 0.000 2.518 293 N HA 0.183 4.921 4.740 -0.003 0.000 0.266 293 N C -0.519 175.033 175.510 0.070 0.000 1.196 293 N CA 0.047 53.129 53.050 0.054 0.000 0.947 293 N CB 0.772 39.288 38.487 0.048 0.000 1.098 293 N HN 0.154 nan 8.380 nan 0.000 0.450 294 V N 3.745 123.712 119.914 0.088 0.000 2.407 294 V HA 0.354 4.472 4.120 -0.003 0.000 0.291 294 V C 0.114 176.260 176.094 0.088 0.000 1.018 294 V CA -0.734 61.639 62.300 0.122 0.000 0.842 294 V CB 1.576 33.494 31.823 0.159 0.000 0.996 294 V HN 0.463 nan 8.190 nan 0.000 0.426 295 I N 4.829 125.445 120.570 0.078 0.000 2.336 295 I HA 0.519 4.687 4.170 -0.003 0.000 0.292 295 I C -0.010 176.147 176.117 0.065 0.000 0.991 295 I CA -0.502 60.831 61.300 0.054 0.000 1.227 295 I CB 1.685 39.705 38.000 0.033 0.000 1.366 295 I HN 0.578 nan 8.210 nan 0.000 0.466 296 K N 5.656 126.087 120.400 0.051 0.000 2.397 296 K HA 0.572 4.890 4.320 -0.003 0.000 0.253 296 K C -1.315 175.291 176.600 0.010 0.000 0.932 296 K CA -0.736 55.574 56.287 0.038 0.000 0.795 296 K CB 2.811 35.353 32.500 0.070 0.000 1.159 296 K HN 0.273 nan 8.250 nan 0.000 0.424 297 L N 2.972 124.189 121.223 -0.010 0.000 2.349 297 L HA 0.370 4.708 4.340 -0.003 0.000 0.278 297 L C -0.719 176.146 176.870 -0.008 0.000 0.996 297 L CA -0.423 54.413 54.840 -0.007 0.000 0.825 297 L CB 1.356 43.411 42.059 -0.006 0.000 1.243 297 L HN 0.474 nan 8.230 nan 0.000 0.412 298 K N 4.493 124.894 120.400 0.001 0.000 2.412 298 K HA 0.162 4.480 4.320 -0.003 0.000 0.281 298 K C 0.081 176.688 176.600 0.012 0.000 1.027 298 K CA -0.311 55.981 56.287 0.008 0.000 0.989 298 K CB 0.483 32.989 32.500 0.011 0.000 0.935 298 K HN 0.729 nan 8.250 nan 0.000 0.475 299 R N 3.253 123.765 120.500 0.020 0.000 2.585 299 R HA -0.063 4.275 4.340 -0.003 0.000 0.275 299 R C -0.267 176.056 176.300 0.039 0.000 1.018 299 R CA -0.084 56.036 56.100 0.032 0.000 1.072 299 R CB 0.500 30.831 30.300 0.051 0.000 0.953 299 R HN 0.571 nan 8.270 nan 0.000 0.419 300 E N 2.740 122.962 120.200 0.037 0.000 2.502 300 E HA -0.147 4.201 4.350 -0.003 0.000 0.261 300 E C -0.580 176.044 176.600 0.040 0.000 0.974 300 E CA 0.556 56.976 56.400 0.032 0.000 0.936 300 E CB 0.667 30.383 29.700 0.027 0.000 0.926 300 E HN 0.537 nan 8.360 nan 0.000 0.459 301 E N 4.009 124.224 120.200 0.025 0.000 2.105 301 E HA 0.019 4.367 4.350 -0.003 0.000 0.285 301 E C -0.484 176.115 176.600 -0.003 0.000 1.055 301 E CA -0.477 55.933 56.400 0.017 0.000 0.843 301 E CB 0.510 30.220 29.700 0.016 0.000 1.067 301 E HN 0.246 nan 8.360 nan 0.000 0.398 302 E N 2.698 122.876 120.200 -0.035 0.000 2.398 302 E HA 0.042 4.390 4.350 -0.003 0.000 0.263 302 E C -0.250 176.324 176.600 -0.043 0.000 1.046 302 E CA 0.242 56.605 56.400 -0.061 0.000 0.908 302 E CB 1.446 31.054 29.700 -0.154 0.000 0.963 302 E HN 0.428 nan 8.360 nan 0.000 0.431 303 T N 1.943 116.472 114.554 -0.041 0.000 2.881 303 T HA 0.337 4.685 4.350 -0.003 0.000 0.291 303 T C 0.433 175.104 174.700 -0.049 0.000 0.990 303 T CA -0.630 61.452 62.100 -0.029 0.000 0.976 303 T CB 0.303 69.161 68.868 -0.016 0.000 0.970 303 T HN 0.352 nan 8.240 nan 0.000 0.438 304 L N 3.629 124.818 121.223 -0.057 0.000 2.627 304 L HA 0.221 4.559 4.340 -0.003 0.000 0.232 304 L C 1.291 178.127 176.870 -0.058 0.000 1.150 304 L CA -0.030 54.759 54.840 -0.086 0.000 0.917 304 L CB -0.011 41.964 42.059 -0.141 0.000 1.104 304 L HN 0.634 nan 8.230 nan 0.000 0.445 305 D N -0.630 119.748 120.400 -0.035 0.000 2.178 305 D HA -0.154 4.484 4.640 -0.003 0.000 0.202 305 D C 1.850 178.133 176.300 -0.029 0.000 0.974 305 D CA 1.311 55.296 54.000 -0.026 0.000 0.841 305 D CB 0.211 41.002 40.800 -0.015 0.000 0.953 305 D HN 0.064 nan 8.370 nan 0.000 0.478 306 T N -0.368 114.167 114.554 -0.031 0.000 3.214 306 T HA 0.293 4.641 4.350 -0.003 0.000 0.264 306 T C 0.220 174.901 174.700 -0.031 0.000 1.012 306 T CA -0.240 61.845 62.100 -0.026 0.000 0.901 306 T CB -0.322 68.535 68.868 -0.019 0.000 1.070 306 T HN -0.070 nan 8.240 nan 0.000 0.561 307 I N 1.661 122.203 120.570 -0.046 0.000 2.509 307 I HA 0.447 4.615 4.170 -0.003 0.000 0.293 307 I C -0.190 175.883 176.117 -0.072 0.000 1.020 307 I CA -1.098 60.170 61.300 -0.053 0.000 1.088 307 I CB 2.241 40.196 38.000 -0.074 0.000 1.267 307 I HN -0.198 nan 8.210 nan 0.000 0.430 308 K N 6.024 126.384 120.400 -0.066 0.000 2.234 308 K HA 0.390 4.708 4.320 -0.003 0.000 0.277 308 K C -0.863 175.613 176.600 -0.207 0.000 1.038 308 K CA -0.515 55.679 56.287 -0.155 0.000 0.888 308 K CB 1.213 33.665 32.500 -0.080 0.000 1.091 308 K HN 0.533 nan 8.250 nan 0.000 0.467 309 Q N 2.895 122.508 119.800 -0.311 0.000 2.325 309 Q HA 0.307 4.645 4.340 -0.003 0.000 0.262 309 Q C -1.173 174.639 176.000 -0.313 0.000 0.968 309 Q CA -0.531 55.165 55.803 -0.179 0.000 0.877 309 Q CB 1.139 29.848 28.738 -0.050 0.000 1.253 309 Q HN 0.427 nan 8.270 nan 0.000 0.448 310 Y N 1.037 121.394 120.300 0.095 0.000 2.598 310 Y HA 0.544 5.092 4.550 -0.003 0.000 0.340 310 Y C -0.604 175.407 175.900 0.186 0.000 1.038 310 Y CA -1.089 57.068 58.100 0.095 0.000 1.100 310 Y CB 1.484 39.956 38.460 0.021 0.000 1.281 310 Y HN 0.552 nan 8.280 nan 0.000 0.488 311 Y N -1.815 118.607 120.300 0.202 0.000 2.562 311 Y HA 0.852 5.400 4.550 -0.003 0.000 0.345 311 Y C -2.084 173.869 175.900 0.089 0.000 1.045 311 Y CA -1.565 56.606 58.100 0.119 0.000 1.028 311 Y CB 1.003 39.505 38.460 0.070 0.000 1.297 311 Y HN 0.317 nan 8.280 nan 0.000 0.463 312 V N 4.113 124.056 119.914 0.049 0.000 2.555 312 V HA 0.408 4.526 4.120 -0.003 0.000 0.302 312 V C -0.795 175.332 176.094 0.056 0.000 1.038 312 V CA -0.785 61.477 62.300 -0.063 0.000 0.887 312 V CB 1.602 33.412 31.823 -0.022 0.000 0.991 312 V HN 0.781 nan 8.190 nan 0.000 0.434 313 L N 4.374 125.602 121.223 0.008 0.000 2.276 313 L HA 0.646 4.984 4.340 -0.003 0.000 0.286 313 L C -0.269 176.626 176.870 0.041 0.000 1.061 313 L CA 0.702 55.592 54.840 0.083 0.000 0.807 313 L CB 0.661 42.775 42.059 0.092 0.000 1.177 313 L HN 0.882 nan 8.230 nan 0.000 0.429 314 C N 1.063 120.387 119.300 0.041 0.000 3.213 314 C HA 0.634 5.092 4.460 -0.003 0.000 0.319 314 C C 1.068 176.073 174.990 0.025 0.000 1.386 314 C CA -0.033 59.001 59.018 0.026 0.000 1.494 314 C CB 2.016 29.761 27.740 0.008 0.000 1.905 314 C HN 0.872 nan 8.230 nan 0.000 0.456 315 S N -0.576 115.139 115.700 0.026 0.000 2.589 315 S HA 0.301 4.769 4.470 -0.003 0.000 0.235 315 S C 0.179 174.791 174.600 0.019 0.000 1.051 315 S CA 0.370 58.584 58.200 0.024 0.000 0.978 315 S CB -0.018 63.199 63.200 0.028 0.000 0.929 315 S HN 1.229 nan 8.310 nan 0.000 0.523 316 S N 0.264 115.977 115.700 0.022 0.000 2.625 316 S HA 0.552 5.020 4.470 -0.003 0.000 0.271 316 S C 0.252 174.867 174.600 0.025 0.000 1.161 316 S CA -0.873 57.339 58.200 0.020 0.000 0.820 316 S CB 1.698 64.919 63.200 0.036 0.000 1.137 316 S HN 0.115 nan 8.310 nan 0.000 0.470 317 R N 0.294 120.800 120.500 0.011 0.000 2.096 317 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 317 R C 0.627 177.062 176.300 0.225 0.000 1.127 317 R CA 2.105 58.234 56.100 0.048 0.000 0.968 317 R CB -0.764 29.490 30.300 -0.076 0.000 0.861 317 R HN 0.755 nan 8.270 nan 0.000 0.440 318 D N 0.399 120.913 120.400 0.189 0.000 2.178 318 D HA -0.134 4.504 4.640 -0.003 0.000 0.201 318 D C 1.583 178.076 176.300 0.322 0.000 0.980 318 D CA 1.104 55.290 54.000 0.310 0.000 0.842 318 D CB 0.002 40.927 40.800 0.210 0.000 0.948 318 D HN 0.422 nan 8.370 nan 0.000 0.472 319 E N 0.085 120.407 120.200 0.204 0.000 2.112 319 E HA -0.050 4.298 4.350 -0.003 0.000 0.190 319 E C 1.898 178.599 176.600 0.167 0.000 0.979 319 E CA 0.414 56.911 56.400 0.161 0.000 0.814 319 E CB 0.204 29.958 29.700 0.091 0.000 0.762 319 E HN 0.202 nan 8.360 nan 0.000 0.460 320 K N 0.246 120.733 120.400 0.145 0.000 2.103 320 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 320 K C 1.954 178.782 176.600 0.379 0.000 1.048 320 K CA 1.125 57.462 56.287 0.083 0.000 0.930 320 K CB -0.232 32.068 32.500 -0.333 0.000 0.716 320 K HN 0.120 nan 8.250 nan 0.000 0.444 321 F N 1.934 122.150 119.950 0.443 0.000 2.216 321 F HA -0.221 4.304 4.527 -0.003 0.000 0.300 321 F C 2.517 178.484 175.800 0.278 0.000 1.085 321 F CA 1.366 59.650 58.000 0.473 0.000 1.326 321 F CB 0.115 39.415 39.000 0.500 0.000 1.027 321 F HN 0.024 nan 8.300 nan 0.000 0.497 322 Q N -0.072 119.822 119.800 0.158 0.000 2.137 322 Q HA -0.046 4.292 4.340 -0.003 0.000 0.198 322 Q C 2.362 178.356 176.000 -0.009 0.000 0.960 322 Q CA 1.102 56.912 55.803 0.011 0.000 0.847 322 Q CB -0.236 28.564 28.738 0.103 0.000 0.915 322 Q HN 0.476 nan 8.270 nan 0.000 0.448 323 A N 0.657 123.505 122.820 0.046 0.000 1.892 323 A HA -0.228 4.090 4.320 -0.003 0.000 0.218 323 A C 1.968 179.563 177.584 0.019 0.000 1.188 323 A CA 1.583 53.637 52.037 0.028 0.000 0.631 323 A CB -0.849 18.175 19.000 0.040 0.000 0.822 323 A HN 0.479 nan 8.150 nan 0.000 0.447 324 L N -0.451 120.803 121.223 0.051 0.000 2.027 324 L HA -0.147 4.191 4.340 -0.003 0.000 0.206 324 L C 2.494 179.393 176.870 0.049 0.000 1.074 324 L CA 2.239 57.120 54.840 0.069 0.000 0.745 324 L CB -0.847 41.321 42.059 0.181 0.000 0.898 324 L HN 0.454 nan 8.230 nan 0.000 0.433 325 C N 0.124 119.354 119.300 -0.117 0.000 2.413 325 C HA -0.169 4.289 4.460 -0.003 0.000 0.276 325 C C 2.518 177.528 174.990 0.032 0.000 1.248 325 C CA 1.383 60.353 59.018 -0.080 0.000 1.742 325 C CB -1.649 25.932 27.740 -0.264 0.000 2.017 325 C HN 0.674 nan 8.230 nan 0.000 0.481 326 N N 0.540 119.237 118.700 -0.005 0.000 2.104 326 N HA -0.174 4.565 4.740 -0.003 0.000 0.190 326 N C 1.533 177.043 175.510 -0.002 0.000 1.024 326 N CA 0.981 54.031 53.050 0.001 0.000 0.853 326 N CB -0.233 38.246 38.487 -0.014 0.000 1.008 326 N HN 0.308 nan 8.380 nan 0.000 0.424 327 L N 0.127 121.339 121.223 -0.018 0.000 2.046 327 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 327 L C 1.537 178.345 176.870 -0.103 0.000 1.077 327 L CA 1.570 56.363 54.840 -0.078 0.000 0.747 327 L CB -0.613 41.381 42.059 -0.108 0.000 0.896 327 L HN 0.219 nan 8.230 nan 0.000 0.432 328 Y N -0.636 119.580 120.300 -0.138 0.000 2.224 328 Y HA -0.160 4.388 4.550 -0.002 0.000 0.289 328 Y C 2.439 178.289 175.900 -0.083 0.000 1.146 328 Y CA 1.561 59.556 58.100 -0.175 0.000 1.182 328 Y CB -0.868 37.372 38.460 -0.367 0.000 0.983 328 Y HN 0.248 nan 8.280 nan 0.000 0.524 329 G N -0.942 107.921 108.800 0.106 0.000 2.432 329 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.219 329 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.219 329 G C 1.686 176.600 174.900 0.023 0.000 1.135 329 G CA 0.983 46.122 45.100 0.065 0.000 0.767 329 G HN 0.477 nan 8.290 nan 0.000 0.550 330 A N 0.484 123.299 122.820 -0.009 0.000 1.896 330 A HA 0.544 4.862 4.320 -0.003 0.000 0.213 330 A C 1.308 178.868 177.584 -0.040 0.000 1.306 330 A CA 0.756 52.774 52.037 -0.032 0.000 0.626 330 A CB -0.300 18.666 19.000 -0.057 0.000 0.994 330 A HN 0.577 nan 8.150 nan 0.000 0.475 331 I N -1.935 118.593 120.570 -0.069 0.000 2.577 331 I HA 0.542 4.710 4.170 -0.003 0.000 0.305 331 I C 0.218 176.284 176.117 -0.085 0.000 0.986 331 I CA -0.429 60.827 61.300 -0.074 0.000 1.189 331 I CB 1.750 39.695 38.000 -0.092 0.000 1.355 331 I HN 0.144 nan 8.210 nan 0.000 0.476 332 T N 5.889 120.405 114.554 -0.063 0.000 2.752 332 T HA 0.400 4.748 4.350 -0.003 0.000 0.295 332 T C -0.182 174.453 174.700 -0.108 0.000 0.923 332 T CA -0.391 61.675 62.100 -0.056 0.000 1.112 332 T CB -0.407 68.447 68.868 -0.023 0.000 0.884 332 T HN 0.467 nan 8.240 nan 0.000 0.525 333 I N 4.810 125.266 120.570 -0.190 0.000 2.337 333 I HA 0.564 4.732 4.170 -0.003 0.000 0.291 333 I C 0.514 176.561 176.117 -0.118 0.000 1.046 333 I CA -0.324 60.814 61.300 -0.270 0.000 1.324 333 I CB 0.584 38.163 38.000 -0.700 0.000 1.409 333 I HN 0.853 nan 8.210 nan 0.000 0.494 334 A N 4.705 127.482 122.820 -0.070 0.000 2.604 334 A HA 0.503 4.821 4.320 -0.003 0.000 0.295 334 A C -0.301 177.273 177.584 -0.016 0.000 1.067 334 A CA -0.489 51.531 52.037 -0.028 0.000 0.683 334 A CB 1.432 20.407 19.000 -0.041 0.000 1.281 334 A HN 0.725 nan 8.150 nan 0.000 0.407 335 Q N -1.728 118.050 119.800 -0.036 0.000 2.453 335 Q HA -0.203 4.135 4.340 -0.003 0.000 0.294 335 Q C 0.224 176.367 176.000 0.239 0.000 1.295 335 Q CA 0.964 56.743 55.803 -0.041 0.000 0.853 335 Q CB -1.905 26.779 28.738 -0.091 0.000 1.193 335 Q HN 1.816 nan 8.270 nan 0.000 0.461 336 A N 0.451 123.452 122.820 0.301 0.000 2.380 336 A HA 0.877 5.195 4.320 -0.003 0.000 0.315 336 A C -0.314 177.315 177.584 0.076 0.000 1.101 336 A CA -0.633 51.502 52.037 0.163 0.000 0.771 336 A CB 1.328 20.347 19.000 0.032 0.000 1.287 336 A HN 0.254 nan 8.150 nan 0.000 0.436 337 M N 1.753 121.329 119.600 -0.040 0.000 2.321 337 M HA 0.483 4.961 4.480 -0.003 0.000 0.315 337 M C -1.312 174.808 176.300 -0.299 0.000 1.052 337 M CA -0.038 55.082 55.300 -0.300 0.000 0.936 337 M CB 1.909 34.236 32.600 -0.455 0.000 1.639 337 M HN 0.549 nan 8.290 nan 0.000 0.433 338 I N 2.913 123.262 120.570 -0.370 0.000 2.362 338 I HA 0.399 4.567 4.170 -0.003 0.000 0.289 338 I C -1.220 174.722 176.117 -0.293 0.000 0.994 338 I CA -0.372 60.826 61.300 -0.170 0.000 1.158 338 I CB 1.057 39.034 38.000 -0.039 0.000 1.315 338 I HN 0.485 nan 8.210 nan 0.000 0.451 339 F N 5.040 125.056 119.950 0.109 0.000 2.404 339 F HA 0.465 4.991 4.527 -0.002 0.000 0.354 339 F C 0.274 176.193 175.800 0.199 0.000 1.122 339 F CA -0.477 57.593 58.000 0.117 0.000 1.080 339 F CB 1.038 40.099 39.000 0.102 0.000 1.131 339 F HN 0.365 nan 8.300 nan 0.000 0.471 340 C N 1.741 121.225 119.300 0.307 0.000 2.486 340 C HA 0.288 4.746 4.460 -0.003 0.000 0.348 340 C C 1.675 176.846 174.990 0.302 0.000 1.203 340 C CA -0.483 58.729 59.018 0.324 0.000 1.911 340 C CB 1.388 29.259 27.740 0.218 0.000 2.340 340 C HN 0.970 nan 8.230 nan 0.000 0.511 341 H N 1.137 120.323 119.070 0.193 0.000 2.317 341 H HA 0.034 4.589 4.556 -0.003 0.000 0.304 341 H C 1.184 176.576 175.328 0.106 0.000 1.067 341 H CA 2.221 58.351 56.048 0.137 0.000 1.352 341 H CB -0.053 29.777 29.762 0.114 0.000 1.398 341 H HN 0.771 nan 8.280 nan 0.000 0.510 342 T N -2.172 112.340 114.554 -0.071 0.000 2.945 342 T HA 0.335 4.683 4.350 -0.003 0.000 0.286 342 T C 1.034 175.715 174.700 -0.032 0.000 1.025 342 T CA -0.886 61.118 62.100 -0.158 0.000 1.039 342 T CB 1.952 70.751 68.868 -0.115 0.000 1.068 342 T HN 0.324 nan 8.240 nan 0.000 0.497 343 R N 0.648 121.124 120.500 -0.040 0.000 2.120 343 R HA -0.041 4.297 4.340 -0.003 0.000 0.234 343 R C 2.883 179.194 176.300 0.019 0.000 1.123 343 R CA 1.708 57.804 56.100 -0.006 0.000 0.975 343 R CB -0.762 29.530 30.300 -0.013 0.000 0.866 343 R HN 0.834 nan 8.270 nan 0.000 0.446 344 K N 0.556 120.966 120.400 0.017 0.000 2.026 344 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 344 K C 2.082 178.735 176.600 0.088 0.000 1.048 344 K CA 2.058 58.369 56.287 0.040 0.000 0.929 344 K CB -1.409 31.100 32.500 0.015 0.000 0.713 344 K HN 0.190 nan 8.250 nan 0.000 0.439 345 T N 0.360 114.965 114.554 0.084 0.000 2.708 345 T HA 0.020 4.368 4.350 -0.003 0.000 0.266 345 T C 2.372 177.183 174.700 0.184 0.000 1.037 345 T CA 1.537 63.725 62.100 0.145 0.000 1.146 345 T CB -0.532 68.440 68.868 0.173 0.000 0.865 345 T HN 0.653 nan 8.240 nan 0.000 0.435 346 A N 1.911 124.792 122.820 0.103 0.000 1.883 346 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 346 A C 2.605 180.213 177.584 0.039 0.000 1.186 346 A CA 2.511 54.576 52.037 0.047 0.000 0.624 346 A CB -1.069 17.942 19.000 0.018 0.000 0.822 346 A HN 0.622 nan 8.150 nan 0.000 0.444 347 S N -2.114 113.621 115.700 0.058 0.000 2.402 347 S HA -0.214 4.255 4.470 -0.003 0.000 0.229 347 S C 1.765 176.396 174.600 0.052 0.000 1.021 347 S CA 1.376 59.598 58.200 0.036 0.000 0.974 347 S CB -0.761 62.461 63.200 0.036 0.000 0.800 347 S HN 0.770 nan 8.310 nan 0.000 0.484 348 W N 1.691 122.948 121.300 -0.073 0.000 2.379 348 W HA 0.061 4.719 4.660 -0.003 0.000 0.307 348 W C 1.934 178.369 176.519 -0.141 0.000 1.200 348 W CA 0.876 58.164 57.345 -0.095 0.000 1.297 348 W CB -0.572 28.844 29.460 -0.074 0.000 1.140 348 W HN 0.311 nan 8.180 nan 0.000 0.507 349 L N 1.881 123.132 121.223 0.048 0.000 2.012 349 L HA -0.100 4.238 4.340 -0.003 0.000 0.210 349 L C 2.433 179.130 176.870 -0.289 0.000 1.073 349 L CA 2.863 57.550 54.840 -0.255 0.000 0.748 349 L CB -1.567 40.389 42.059 -0.171 0.000 0.891 349 L HN 0.122 nan 8.230 nan 0.000 0.431 350 A N -0.796 121.923 122.820 -0.168 0.000 1.930 350 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 350 A C 2.438 179.922 177.584 -0.166 0.000 1.175 350 A CA 1.743 53.705 52.037 -0.125 0.000 0.627 350 A CB -1.084 17.869 19.000 -0.079 0.000 0.815 350 A HN 0.571 nan 8.150 nan 0.000 0.443 351 A N -0.447 122.235 122.820 -0.229 0.000 1.877 351 A HA -0.140 4.178 4.320 -0.003 0.000 0.216 351 A C 1.976 179.354 177.584 -0.342 0.000 1.186 351 A CA 2.084 53.971 52.037 -0.250 0.000 0.620 351 A CB -0.484 18.370 19.000 -0.243 0.000 0.822 351 A HN 0.464 nan 8.150 nan 0.000 0.443 352 E N 0.046 119.886 120.200 -0.601 0.000 2.077 352 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 352 E C 1.909 178.382 176.600 -0.211 0.000 0.989 352 E CA 1.036 57.019 56.400 -0.696 0.000 0.800 352 E CB -0.353 28.378 29.700 -1.615 0.000 0.746 352 E HN 0.604 nan 8.360 nan 0.000 0.452 353 L N -0.296 120.891 121.223 -0.061 0.000 2.046 353 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 353 L C 2.566 179.404 176.870 -0.053 0.000 1.077 353 L CA 1.417 56.300 54.840 0.071 0.000 0.747 353 L CB -0.583 41.513 42.059 0.062 0.000 0.896 353 L HN 0.160 nan 8.230 nan 0.000 0.432 354 S N -0.146 115.501 115.700 -0.089 0.000 2.370 354 S HA -0.262 4.206 4.470 -0.003 0.000 0.226 354 S C 2.080 176.606 174.600 -0.124 0.000 1.033 354 S CA 1.664 59.806 58.200 -0.097 0.000 1.011 354 S CB -0.088 63.059 63.200 -0.088 0.000 0.852 354 S HN 0.276 nan 8.310 nan 0.000 0.457 355 K N 0.268 120.590 120.400 -0.131 0.000 2.103 355 K HA -0.107 4.211 4.320 -0.003 0.000 0.207 355 K C 1.892 178.413 176.600 -0.132 0.000 1.048 355 K CA 1.598 57.811 56.287 -0.124 0.000 0.930 355 K CB -0.145 32.273 32.500 -0.136 0.000 0.716 355 K HN 0.222 nan 8.250 nan 0.000 0.444 356 E N -1.050 119.062 120.200 -0.147 0.000 2.482 356 E HA 0.005 4.353 4.350 -0.003 0.000 0.196 356 E C 0.558 176.879 176.600 -0.465 0.000 1.047 356 E CA 0.804 57.063 56.400 -0.235 0.000 0.869 356 E CB 0.403 29.998 29.700 -0.175 0.000 0.836 356 E HN 0.513 nan 8.360 nan 0.000 0.520 357 G N 0.031 108.599 108.800 -0.386 0.000 2.144 357 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 357 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 357 G C -0.383 174.292 174.900 -0.375 0.000 0.988 357 G CA 0.019 44.906 45.100 -0.354 0.000 0.659 357 G HN 0.459 nan 8.290 nan 0.000 0.522 358 H N 0.497 119.455 119.070 -0.186 0.000 2.556 358 H HA 0.517 5.071 4.556 -0.003 0.000 0.310 358 H C 0.366 175.628 175.328 -0.109 0.000 1.057 358 H CA -0.436 55.483 56.048 -0.214 0.000 1.264 358 H CB 1.186 30.640 29.762 -0.513 0.000 1.404 358 H HN 0.294 nan 8.280 nan 0.000 0.462 359 Q N 3.993 123.833 119.800 0.066 0.000 2.293 359 Q HA 0.294 4.632 4.340 -0.003 0.000 0.263 359 Q C -0.755 175.286 176.000 0.069 0.000 1.002 359 Q CA -0.596 55.233 55.803 0.044 0.000 0.910 359 Q CB 0.572 29.332 28.738 0.037 0.000 1.185 359 Q HN 0.580 nan 8.270 nan 0.000 0.401 360 V N 0.275 120.215 119.914 0.043 0.000 2.962 360 V HA 0.934 5.052 4.120 -0.003 0.000 0.313 360 V C -0.884 175.221 176.094 0.017 0.000 1.099 360 V CA -0.982 61.346 62.300 0.046 0.000 0.971 360 V CB 1.574 33.419 31.823 0.037 0.000 1.028 360 V HN 0.811 nan 8.190 nan 0.000 0.430 361 A N 3.346 126.175 122.820 0.014 0.000 2.290 361 A HA 0.808 5.126 4.320 -0.003 0.000 0.310 361 A C -0.711 176.844 177.584 -0.049 0.000 1.202 361 A CA -0.549 51.482 52.037 -0.009 0.000 0.837 361 A CB 1.044 20.050 19.000 0.010 0.000 1.139 361 A HN 1.218 nan 8.150 nan 0.000 0.509 362 L N 2.247 123.443 121.223 -0.046 0.000 2.334 362 L HA 0.655 4.993 4.340 -0.003 0.000 0.277 362 L C -0.794 176.038 176.870 -0.063 0.000 1.075 362 L CA -0.549 54.256 54.840 -0.058 0.000 0.804 362 L CB 1.339 43.373 42.059 -0.042 0.000 1.174 362 L HN 0.566 nan 8.230 nan 0.000 0.438 363 L N 4.633 125.811 121.223 -0.076 0.000 2.490 363 L HA 0.532 4.870 4.340 -0.003 0.000 0.256 363 L C -0.646 176.195 176.870 -0.049 0.000 1.089 363 L CA 0.225 55.023 54.840 -0.071 0.000 0.916 363 L CB 0.772 42.765 42.059 -0.109 0.000 1.188 363 L HN 0.799 nan 8.230 nan 0.000 0.476 364 S N 0.356 116.036 115.700 -0.032 0.000 2.671 364 S HA 0.719 5.187 4.470 -0.003 0.000 0.299 364 S C 0.980 175.571 174.600 -0.014 0.000 1.116 364 S CA -0.189 58.000 58.200 -0.020 0.000 0.912 364 S CB 1.400 64.591 63.200 -0.015 0.000 1.130 364 S HN 0.451 nan 8.310 nan 0.000 0.501 365 G N 0.599 109.393 108.800 -0.010 0.000 2.559 365 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.216 365 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.216 365 G C 1.150 176.045 174.900 -0.007 0.000 1.126 365 G CA 0.739 45.834 45.100 -0.008 0.000 0.778 365 G HN 0.887 nan 8.290 nan 0.000 0.543 366 E N 0.086 120.281 120.200 -0.008 0.000 2.418 366 E HA -0.004 4.344 4.350 -0.003 0.000 0.197 366 E C 0.933 177.528 176.600 -0.008 0.000 1.026 366 E CA 0.014 56.410 56.400 -0.007 0.000 0.862 366 E CB -0.231 29.465 29.700 -0.006 0.000 0.799 366 E HN 0.363 nan 8.360 nan 0.000 0.518 367 M N 1.690 121.283 119.600 -0.010 0.000 2.211 367 M HA 0.192 4.670 4.480 -0.003 0.000 0.356 367 M C 0.434 176.728 176.300 -0.010 0.000 1.216 367 M CA -0.266 55.027 55.300 -0.011 0.000 1.134 367 M CB 1.103 33.694 32.600 -0.015 0.000 1.564 367 M HN -0.109 nan 8.290 nan 0.000 0.463 368 M N 1.793 121.386 119.600 -0.011 0.000 2.250 368 M HA 0.004 4.482 4.480 -0.003 0.000 0.325 368 M C 1.329 177.621 176.300 -0.013 0.000 1.084 368 M CA 0.147 55.440 55.300 -0.011 0.000 1.161 368 M CB 0.232 32.824 32.600 -0.013 0.000 1.481 368 M HN 0.606 nan 8.290 nan 0.000 0.449 369 V N 2.178 122.084 119.914 -0.014 0.000 2.380 369 V HA -0.280 3.838 4.120 -0.003 0.000 0.251 369 V C 1.915 177.999 176.094 -0.016 0.000 1.063 369 V CA 2.057 64.349 62.300 -0.015 0.000 1.055 369 V CB -0.965 30.848 31.823 -0.016 0.000 0.657 369 V HN 0.787 nan 8.190 nan 0.000 0.455 370 E N -0.080 120.108 120.200 -0.020 0.000 2.150 370 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 370 E C 2.227 178.819 176.600 -0.014 0.000 0.985 370 E CA 0.988 57.376 56.400 -0.020 0.000 0.814 370 E CB -0.311 29.373 29.700 -0.026 0.000 0.752 370 E HN 0.676 nan 8.360 nan 0.000 0.466 371 Q N 0.203 119.995 119.800 -0.013 0.000 2.083 371 Q HA -0.016 4.322 4.340 -0.003 0.000 0.198 371 Q C 2.129 178.123 176.000 -0.010 0.000 0.969 371 Q CA 0.996 56.792 55.803 -0.011 0.000 0.838 371 Q CB -0.055 28.676 28.738 -0.012 0.000 0.900 371 Q HN 0.200 nan 8.270 nan 0.000 0.436 372 R N 0.313 120.805 120.500 -0.013 0.000 2.120 372 R HA -0.091 4.247 4.340 -0.003 0.000 0.234 372 R C 2.192 178.486 176.300 -0.010 0.000 1.123 372 R CA 1.092 57.182 56.100 -0.016 0.000 0.975 372 R CB -0.319 29.970 30.300 -0.018 0.000 0.866 372 R HN 0.179 nan 8.270 nan 0.000 0.446 373 A N 1.381 124.198 122.820 -0.006 0.000 1.898 373 A HA -0.031 4.287 4.320 -0.003 0.000 0.216 373 A C 2.392 179.982 177.584 0.010 0.000 1.181 373 A CA 1.436 53.475 52.037 0.002 0.000 0.620 373 A CB -0.557 18.441 19.000 -0.003 0.000 0.819 373 A HN 0.363 nan 8.150 nan 0.000 0.442 374 A N -0.480 122.344 122.820 0.006 0.000 1.902 374 A HA 0.011 4.329 4.320 -0.003 0.000 0.217 374 A C 2.237 179.835 177.584 0.023 0.000 1.181 374 A CA 1.756 53.800 52.037 0.011 0.000 0.623 374 A CB -0.972 18.030 19.000 0.004 0.000 0.818 374 A HN 0.351 nan 8.150 nan 0.000 0.443 375 V N 0.303 120.227 119.914 0.017 0.000 2.233 375 V HA -0.305 3.813 4.120 -0.003 0.000 0.247 375 V C 2.442 178.572 176.094 0.060 0.000 1.050 375 V CA 2.218 64.534 62.300 0.026 0.000 1.010 375 V CB -0.708 31.113 31.823 -0.004 0.000 0.637 375 V HN 0.588 nan 8.190 nan 0.000 0.444 376 I N -0.338 120.255 120.570 0.040 0.000 2.194 376 I HA -0.313 3.855 4.170 -0.003 0.000 0.246 376 I C 2.548 178.750 176.117 0.143 0.000 1.093 376 I CA 1.850 63.196 61.300 0.077 0.000 1.355 376 I CB -0.340 37.681 38.000 0.035 0.000 1.046 376 I HN 0.400 nan 8.210 nan 0.000 0.413 377 E N 0.279 120.531 120.200 0.086 0.000 2.106 377 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 377 E C 2.331 178.973 176.600 0.071 0.000 0.984 377 E CA 0.725 57.169 56.400 0.072 0.000 0.806 377 E CB 0.076 29.800 29.700 0.040 0.000 0.750 377 E HN 0.348 nan 8.360 nan 0.000 0.458 378 R N -0.390 120.156 120.500 0.077 0.000 2.092 378 R HA -0.128 4.210 4.340 -0.003 0.000 0.231 378 R C 2.170 178.523 176.300 0.089 0.000 1.119 378 R CA 1.158 57.298 56.100 0.065 0.000 0.970 378 R CB -0.299 30.036 30.300 0.059 0.000 0.864 378 R HN 0.201 nan 8.270 nan 0.000 0.440 379 F N 1.677 121.621 119.950 -0.009 0.000 2.171 379 F HA -0.143 4.381 4.527 -0.004 0.000 0.300 379 F C 2.124 177.920 175.800 -0.007 0.000 1.090 379 F CA 1.416 59.410 58.000 -0.010 0.000 1.293 379 F CB 0.054 39.044 39.000 -0.016 0.000 1.013 379 F HN -0.185 nan 8.300 nan 0.000 0.486 380 R N 0.300 120.805 120.500 0.008 0.000 2.075 380 R HA -0.111 4.227 4.340 -0.003 0.000 0.232 380 R C 1.875 178.101 176.300 -0.123 0.000 1.126 380 R CA 1.689 57.738 56.100 -0.084 0.000 0.963 380 R CB -0.434 29.885 30.300 0.032 0.000 0.858 380 R HN 0.391 nan 8.270 nan 0.000 0.435 381 E N -0.576 119.581 120.200 -0.070 0.000 2.516 381 E HA 0.006 4.354 4.350 -0.003 0.000 0.199 381 E C 0.909 177.455 176.600 -0.091 0.000 1.069 381 E CA 0.468 56.831 56.400 -0.062 0.000 0.876 381 E CB 0.259 29.943 29.700 -0.028 0.000 0.843 381 E HN 0.552 nan 8.360 nan 0.000 0.530 382 G N 1.510 110.219 108.800 -0.152 0.000 2.179 382 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.260 382 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.260 382 G C 0.913 175.761 174.900 -0.086 0.000 0.977 382 G CA 0.608 45.613 45.100 -0.159 0.000 0.641 382 G HN 0.257 nan 8.290 nan 0.000 0.533 383 K N -0.311 120.060 120.400 -0.049 0.000 2.209 383 K HA -0.001 4.317 4.320 -0.003 0.000 0.204 383 K C 0.620 177.225 176.600 0.009 0.000 1.048 383 K CA 0.902 57.181 56.287 -0.013 0.000 0.940 383 K CB 0.038 32.538 32.500 0.000 0.000 0.729 383 K HN 0.377 nan 8.250 nan 0.000 0.451 384 E N 0.120 120.333 120.200 0.023 0.000 2.222 384 E HA 0.164 4.512 4.350 -0.003 0.000 0.267 384 E C -0.108 176.540 176.600 0.079 0.000 0.884 384 E CA -0.180 56.273 56.400 0.088 0.000 0.764 384 E CB 1.973 31.777 29.700 0.174 0.000 1.169 384 E HN -0.044 nan 8.360 nan 0.000 0.413 385 K N 0.306 120.767 120.400 0.101 0.000 2.276 385 K HA 0.197 4.516 4.320 -0.003 0.000 0.198 385 K C 0.324 177.055 176.600 0.218 0.000 1.052 385 K CA 0.429 56.763 56.287 0.078 0.000 0.984 385 K CB 0.825 33.362 32.500 0.062 0.000 0.836 385 K HN 0.126 nan 8.250 nan 0.000 0.490 386 V N 1.823 121.884 119.914 0.246 0.000 2.760 386 V HA 0.284 4.402 4.120 -0.003 0.000 0.309 386 V C -1.458 174.690 176.094 0.090 0.000 1.077 386 V CA -0.976 61.444 62.300 0.198 0.000 0.910 386 V CB 2.184 34.094 31.823 0.145 0.000 1.008 386 V HN -0.015 nan 8.190 nan 0.000 0.424 387 L N 4.931 126.098 121.223 -0.093 0.000 2.319 387 L HA 0.642 4.980 4.340 -0.003 0.000 0.281 387 L C -0.398 176.313 176.870 -0.265 0.000 1.005 387 L CA -0.113 54.566 54.840 -0.270 0.000 0.828 387 L CB 1.863 43.530 42.059 -0.654 0.000 1.227 387 L HN 0.481 nan 8.230 nan 0.000 0.415 388 V N 3.546 123.348 119.914 -0.186 0.000 2.407 388 V HA 0.674 4.792 4.120 -0.003 0.000 0.278 388 V C 0.251 176.230 176.094 -0.192 0.000 1.037 388 V CA -0.305 61.886 62.300 -0.182 0.000 0.900 388 V CB 1.425 33.182 31.823 -0.109 0.000 0.983 388 V HN 0.827 nan 8.190 nan 0.000 0.459 389 T N 2.836 117.250 114.554 -0.232 0.000 2.900 389 T HA 0.558 4.906 4.350 -0.003 0.000 0.303 389 T C -0.082 174.592 174.700 -0.043 0.000 1.142 389 T CA -0.110 61.888 62.100 -0.170 0.000 1.007 389 T CB 1.837 70.548 68.868 -0.262 0.000 1.156 389 T HN 0.935 nan 8.240 nan 0.000 0.490 390 T N 1.949 116.513 114.554 0.018 0.000 2.816 390 T HA 0.326 4.674 4.350 -0.003 0.000 0.282 390 T C 1.332 176.132 174.700 0.167 0.000 0.993 390 T CA -0.512 61.639 62.100 0.084 0.000 0.994 390 T CB 0.504 69.394 68.868 0.036 0.000 1.025 390 T HN 0.546 nan 8.240 nan 0.000 0.529 391 N N 0.333 119.151 118.700 0.197 0.000 2.058 391 N HA -0.115 4.623 4.740 -0.003 0.000 0.191 391 N C 2.058 177.652 175.510 0.140 0.000 1.037 391 N CA 1.236 54.414 53.050 0.214 0.000 0.848 391 N CB -1.103 37.498 38.487 0.190 0.000 1.021 391 N HN 0.507 nan 8.380 nan 0.000 0.422 392 V N 0.938 120.906 119.914 0.090 0.000 2.332 392 V HA -0.231 3.887 4.120 -0.003 0.000 0.248 392 V C 2.311 178.435 176.094 0.050 0.000 1.055 392 V CA 1.643 63.977 62.300 0.057 0.000 1.038 392 V CB -0.762 31.081 31.823 0.033 0.000 0.651 392 V HN 0.367 nan 8.190 nan 0.000 0.450 393 C N 0.301 119.630 119.300 0.047 0.000 2.419 393 C HA 0.065 4.523 4.460 -0.003 0.000 0.281 393 C C 2.753 177.768 174.990 0.041 0.000 1.336 393 C CA 1.121 60.157 59.018 0.030 0.000 1.770 393 C CB -1.352 26.394 27.740 0.009 0.000 1.929 393 C HN 0.746 nan 8.230 nan 0.000 0.509 394 A N -0.888 121.985 122.820 0.089 0.000 2.288 394 A HA 0.175 4.493 4.320 -0.003 0.000 0.216 394 A C 1.163 178.811 177.584 0.107 0.000 1.199 394 A CA -0.201 51.909 52.037 0.120 0.000 0.891 394 A CB -0.280 18.874 19.000 0.257 0.000 0.923 394 A HN 0.578 nan 8.150 nan 0.000 0.500 395 R N 0.456 121.003 120.500 0.079 0.000 2.513 395 R HA 0.231 4.569 4.340 -0.003 0.000 0.333 395 R C 1.253 177.559 176.300 0.011 0.000 0.925 395 R CA 1.169 57.292 56.100 0.037 0.000 1.072 395 R CB -0.438 29.880 30.300 0.029 0.000 0.914 395 R HN 0.780 nan 8.270 nan 0.000 0.408 396 G N 4.051 112.844 108.800 -0.012 0.000 2.253 396 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.251 396 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.251 396 G C 0.121 175.020 174.900 -0.003 0.000 0.998 396 G CA 0.086 45.165 45.100 -0.035 0.000 0.621 396 G HN 0.563 nan 8.290 nan 0.000 0.524 397 I N 2.400 122.983 120.570 0.021 0.000 2.668 397 I HA 0.209 4.377 4.170 -0.003 0.000 0.285 397 I C -0.032 176.109 176.117 0.040 0.000 1.168 397 I CA -0.283 61.034 61.300 0.028 0.000 1.424 397 I CB 0.831 38.848 38.000 0.029 0.000 1.377 397 I HN -0.003 nan 8.210 nan 0.000 0.560 398 D N 6.495 126.917 120.400 0.036 0.000 2.619 398 D HA 0.118 4.756 4.640 -0.003 0.000 0.224 398 D C -0.330 176.005 176.300 0.058 0.000 1.133 398 D CA -0.006 54.023 54.000 0.048 0.000 1.017 398 D CB -0.017 40.806 40.800 0.039 0.000 1.077 398 D HN 0.090 nan 8.370 nan 0.000 0.503 399 V N 2.056 122.010 119.914 0.067 0.000 2.572 399 V HA 0.039 4.157 4.120 -0.003 0.000 0.291 399 V C 0.980 177.150 176.094 0.128 0.000 1.039 399 V CA -0.252 62.100 62.300 0.088 0.000 1.055 399 V CB 0.920 32.768 31.823 0.042 0.000 0.969 399 V HN 0.195 nan 8.190 nan 0.000 0.482 400 E N 2.932 123.222 120.200 0.150 0.000 2.302 400 E HA 0.351 4.699 4.350 -0.003 0.000 0.255 400 E C -0.141 176.562 176.600 0.172 0.000 1.099 400 E CA -0.707 55.769 56.400 0.128 0.000 0.929 400 E CB 0.506 30.253 29.700 0.079 0.000 1.203 400 E HN 0.550 nan 8.360 nan 0.000 0.459 401 Q N -1.195 118.658 119.800 0.088 0.000 2.460 401 Q HA -0.127 4.211 4.340 -0.003 0.000 0.311 401 Q C -1.041 175.016 176.000 0.096 0.000 1.396 401 Q CA 0.388 56.204 55.803 0.022 0.000 0.838 401 Q CB -2.272 26.405 28.738 -0.101 0.000 1.140 401 Q HN 0.240 nan 8.270 nan 0.000 0.415 402 V N 0.998 121.005 119.914 0.155 0.000 2.325 402 V HA 0.276 4.394 4.120 -0.003 0.000 0.280 402 V C 1.135 177.294 176.094 0.109 0.000 1.016 402 V CA 0.400 62.826 62.300 0.210 0.000 0.818 402 V CB 1.687 33.645 31.823 0.224 0.000 1.019 402 V HN 0.472 nan 8.190 nan 0.000 0.434 403 S N 3.425 119.172 115.700 0.079 0.000 2.492 403 S HA 0.218 4.686 4.470 -0.003 0.000 0.218 403 S C 0.403 175.029 174.600 0.043 0.000 1.016 403 S CA -0.063 58.161 58.200 0.042 0.000 0.916 403 S CB 0.554 63.763 63.200 0.015 0.000 0.791 403 S HN 0.397 nan 8.310 nan 0.000 0.513 404 V N 2.057 122.008 119.914 0.061 0.000 2.531 404 V HA 0.579 4.697 4.120 -0.003 0.000 0.301 404 V C -0.841 175.302 176.094 0.082 0.000 1.034 404 V CA -0.720 61.611 62.300 0.051 0.000 0.865 404 V CB 1.807 33.639 31.823 0.015 0.000 0.995 404 V HN 0.230 nan 8.190 nan 0.000 0.424 405 V N 5.846 125.814 119.914 0.090 0.000 2.495 405 V HA 0.548 4.666 4.120 -0.003 0.000 0.298 405 V C -0.459 175.732 176.094 0.162 0.000 1.031 405 V CA -0.492 61.905 62.300 0.162 0.000 0.871 405 V CB 2.040 33.948 31.823 0.141 0.000 0.988 405 V HN 0.631 nan 8.190 nan 0.000 0.432 406 I N 4.318 125.024 120.570 0.227 0.000 2.420 406 I HA 0.367 4.535 4.170 -0.003 0.000 0.282 406 I C -0.393 175.936 176.117 0.354 0.000 1.019 406 I CA -0.541 60.898 61.300 0.230 0.000 1.130 406 I CB 1.629 39.737 38.000 0.180 0.000 1.262 406 I HN 0.535 nan 8.210 nan 0.000 0.454 407 N N 5.820 124.703 118.700 0.304 0.000 2.605 407 N HA 0.088 4.826 4.740 -0.003 0.000 0.258 407 N C 0.837 176.531 175.510 0.307 0.000 1.156 407 N CA -0.041 53.198 53.050 0.316 0.000 1.008 407 N CB 0.478 39.090 38.487 0.209 0.000 1.354 407 N HN 0.515 nan 8.380 nan 0.000 0.509 408 F N 0.949 121.031 119.950 0.220 0.000 2.216 408 F HA -0.094 4.432 4.527 -0.002 0.000 0.300 408 F C 0.210 176.114 175.800 0.174 0.000 1.085 408 F CA 1.013 59.130 58.000 0.196 0.000 1.326 408 F CB 0.540 39.668 39.000 0.213 0.000 1.027 408 F HN 0.205 nan 8.300 nan 0.000 0.497 409 D N -0.002 120.570 120.400 0.287 0.000 2.575 409 D HA 0.332 4.970 4.640 -0.003 0.000 0.236 409 D C -0.694 175.687 176.300 0.135 0.000 1.075 409 D CA -0.416 53.677 54.000 0.157 0.000 0.860 409 D CB 2.192 43.123 40.800 0.218 0.000 1.475 409 D HN -0.108 nan 8.370 nan 0.000 0.474 410 L N 2.360 123.616 121.223 0.055 0.000 2.349 410 L HA 0.274 4.612 4.340 -0.003 0.000 0.275 410 L C -1.865 175.022 176.870 0.029 0.000 1.115 410 L CA -1.517 53.349 54.840 0.043 0.000 0.820 410 L CB 0.414 42.461 42.059 -0.020 0.000 1.135 410 L HN 0.072 nan 8.230 nan 0.000 0.445 411 P HA 0.116 nan 4.420 nan 0.000 0.270 411 P C -0.697 176.608 177.300 0.008 0.000 1.242 411 P CA -0.012 63.114 63.100 0.043 0.000 0.768 411 P CB 0.882 32.615 31.700 0.056 0.000 0.820 412 V N 0.857 120.768 119.914 -0.005 0.000 3.074 412 V HA 0.637 4.756 4.120 -0.003 0.000 0.314 412 V C -0.232 175.865 176.094 0.006 0.000 1.117 412 V CA -1.203 61.083 62.300 -0.023 0.000 1.014 412 V CB 2.067 33.856 31.823 -0.056 0.000 1.057 412 V HN 0.434 nan 8.190 nan 0.000 0.438 413 D N 1.296 121.697 120.400 0.001 0.000 2.466 413 D HA 0.489 5.127 4.640 -0.003 0.000 0.262 413 D C 1.308 177.623 176.300 0.026 0.000 1.177 413 D CA 0.095 54.105 54.000 0.016 0.000 1.035 413 D CB 0.963 41.766 40.800 0.005 0.000 1.105 413 D HN 0.839 nan 8.370 nan 0.000 0.551 414 K N 0.156 120.575 120.400 0.032 0.000 2.127 414 K HA -0.206 4.112 4.320 -0.003 0.000 0.208 414 K C 1.390 178.007 176.600 0.029 0.000 1.047 414 K CA 2.468 58.777 56.287 0.037 0.000 0.927 414 K CB -1.354 31.165 32.500 0.030 0.000 0.716 414 K HN 0.628 nan 8.250 nan 0.000 0.450 415 D N -1.586 118.826 120.400 0.019 0.000 2.077 415 D HA 0.066 4.704 4.640 -0.003 0.000 0.197 415 D C 1.600 177.912 176.300 0.020 0.000 0.983 415 D CA 2.212 56.221 54.000 0.016 0.000 0.841 415 D CB -0.172 40.634 40.800 0.010 0.000 0.992 415 D HN 0.673 nan 8.370 nan 0.000 0.450 416 G N -0.489 108.322 108.800 0.018 0.000 4.199 416 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.220 416 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.220 416 G C 0.014 174.923 174.900 0.015 0.000 0.841 416 G CA -0.481 44.637 45.100 0.030 0.000 0.973 416 G HN 0.028 nan 8.290 nan 0.000 0.743 417 N N 1.169 119.865 118.700 -0.006 0.000 2.434 417 N HA 0.455 5.193 4.740 -0.003 0.000 0.266 417 N C -2.831 172.645 175.510 -0.057 0.000 1.223 417 N CA -1.263 51.769 53.050 -0.031 0.000 0.972 417 N CB 0.910 39.379 38.487 -0.030 0.000 1.207 417 N HN -0.073 nan 8.380 nan 0.000 0.525 418 P HA -0.008 nan 4.420 nan 0.000 0.263 418 P C -0.468 176.774 177.300 -0.097 0.000 1.195 418 P CA 0.227 63.265 63.100 -0.103 0.000 0.762 418 P CB 0.261 31.879 31.700 -0.136 0.000 0.799 419 D N 3.102 123.470 120.400 -0.053 0.000 2.522 419 D HA 0.065 4.703 4.640 -0.003 0.000 0.218 419 D C 0.754 177.059 176.300 0.007 0.000 1.149 419 D CA 0.051 54.036 54.000 -0.024 0.000 0.981 419 D CB -0.709 40.099 40.800 0.013 0.000 1.041 419 D HN 0.151 nan 8.370 nan 0.000 0.518 420 N N 1.592 120.234 118.700 -0.096 0.000 2.120 420 N HA -0.156 4.582 4.740 -0.003 0.000 0.188 420 N C 1.440 177.050 175.510 0.166 0.000 1.024 420 N CA 0.799 53.809 53.050 -0.067 0.000 0.852 420 N CB 0.280 38.358 38.487 -0.682 0.000 1.003 420 N HN 0.367 nan 8.380 nan 0.000 0.424 421 E N 0.463 120.731 120.200 0.113 0.000 2.026 421 E HA -0.196 4.152 4.350 -0.003 0.000 0.206 421 E C 2.068 178.897 176.600 0.381 0.000 1.028 421 E CA 1.544 58.106 56.400 0.269 0.000 0.845 421 E CB -0.949 28.858 29.700 0.179 0.000 0.772 421 E HN 0.347 nan 8.360 nan 0.000 0.462 422 T N 1.011 115.689 114.554 0.207 0.000 2.699 422 T HA -0.226 4.122 4.350 -0.003 0.000 0.268 422 T C 1.744 176.504 174.700 0.100 0.000 1.036 422 T CA 1.745 63.920 62.100 0.126 0.000 1.147 422 T CB -0.607 68.283 68.868 0.037 0.000 0.862 422 T HN 0.246 nan 8.240 nan 0.000 0.446 423 Y N 1.460 121.773 120.300 0.020 0.000 2.070 423 Y HA -0.169 4.379 4.550 -0.003 0.000 0.280 423 Y C 2.256 178.122 175.900 -0.056 0.000 1.148 423 Y CA 1.335 59.416 58.100 -0.033 0.000 1.125 423 Y CB -0.667 37.813 38.460 0.033 0.000 0.975 423 Y HN 0.104 nan 8.280 nan 0.000 0.492 424 L N 0.008 121.345 121.223 0.189 0.000 2.079 424 L HA -0.259 4.079 4.340 -0.003 0.000 0.210 424 L C 1.977 178.738 176.870 -0.181 0.000 1.081 424 L CA 2.257 57.080 54.840 -0.028 0.000 0.752 424 L CB -0.961 41.157 42.059 0.098 0.000 0.896 424 L HN 0.356 nan 8.230 nan 0.000 0.433 425 H N -1.505 117.553 119.070 -0.019 0.000 2.470 425 H HA 0.061 4.615 4.556 -0.003 0.000 0.289 425 H C 2.316 177.593 175.328 -0.084 0.000 1.033 425 H CA 1.126 57.154 56.048 -0.033 0.000 1.331 425 H CB 0.089 29.847 29.762 -0.007 0.000 1.414 425 H HN 0.271 nan 8.280 nan 0.000 0.545 426 R N 0.099 120.552 120.500 -0.077 0.000 2.061 426 R HA -0.078 4.260 4.340 -0.003 0.000 0.230 426 R C 1.807 178.011 176.300 -0.160 0.000 1.140 426 R CA 1.369 57.365 56.100 -0.174 0.000 0.940 426 R CB -0.020 30.007 30.300 -0.455 0.000 0.839 426 R HN 0.221 nan 8.270 nan 0.000 0.429 427 I N -0.071 120.316 120.570 -0.306 0.000 2.202 427 I HA -0.093 4.075 4.170 -0.003 0.000 0.242 427 I C 2.402 178.421 176.117 -0.162 0.000 1.091 427 I CA 1.500 62.627 61.300 -0.288 0.000 1.368 427 I CB -1.804 35.897 38.000 -0.498 0.000 1.058 427 I HN 0.285 nan 8.210 nan 0.000 0.410 428 G N -0.162 108.544 108.800 -0.155 0.000 2.498 428 G HA2 -0.089 3.869 3.960 -0.003 0.000 0.219 428 G HA3 -0.089 3.869 3.960 -0.003 0.000 0.219 428 G C 0.428 175.302 174.900 -0.043 0.000 1.119 428 G CA 0.368 45.410 45.100 -0.097 0.000 0.766 428 G HN 0.322 nan 8.290 nan 0.000 0.552 435 K N 0.545 120.941 120.400 -0.006 0.000 2.234 435 K HA 0.561 4.879 4.320 -0.003 0.000 0.282 435 K C 0.417 177.013 176.600 -0.006 0.000 1.039 435 K CA -0.859 55.425 56.287 -0.005 0.000 0.928 435 K CB 1.378 33.877 32.500 -0.003 0.000 1.039 435 K HN 0.341 nan 8.250 nan 0.000 0.470 436 R N 0.807 121.305 120.500 -0.004 0.000 2.489 436 R HA 0.330 4.668 4.340 -0.003 0.000 0.287 436 R C -0.234 176.067 176.300 0.001 0.000 1.053 436 R CA -0.336 55.763 56.100 -0.002 0.000 1.036 436 R CB 0.670 30.972 30.300 0.003 0.000 0.966 436 R HN 0.777 nan 8.270 nan 0.000 0.432 437 G N 1.953 110.753 108.800 0.000 0.000 2.605 437 G HA2 0.550 4.508 3.960 -0.003 0.000 0.296 437 G HA3 0.550 4.508 3.960 -0.003 0.000 0.296 437 G C -1.914 172.997 174.900 0.019 0.000 1.304 437 G CA -0.996 44.107 45.100 0.005 0.000 0.941 437 G HN 0.489 nan 8.290 nan 0.000 0.475 438 L N 0.541 121.784 121.223 0.033 0.000 2.386 438 L HA 0.889 5.227 4.340 -0.003 0.000 0.271 438 L C -0.203 176.706 176.870 0.065 0.000 0.993 438 L CA -0.760 54.125 54.840 0.074 0.000 0.819 438 L CB 1.868 43.975 42.059 0.081 0.000 1.294 438 L HN 0.903 nan 8.230 nan 0.000 0.414 439 A N 4.702 127.577 122.820 0.092 0.000 2.359 439 A HA 0.793 5.111 4.320 -0.003 0.000 0.303 439 A C -1.635 176.052 177.584 0.172 0.000 1.066 439 A CA -0.514 51.569 52.037 0.076 0.000 0.730 439 A CB 1.567 20.554 19.000 -0.023 0.000 1.211 439 A HN 0.487 nan 8.150 nan 0.000 0.439 440 V N 3.745 123.758 119.914 0.165 0.000 2.444 440 V HA 0.389 4.507 4.120 -0.003 0.000 0.294 440 V C -0.672 175.538 176.094 0.194 0.000 1.022 440 V CA -0.954 61.462 62.300 0.193 0.000 0.850 440 V CB 1.705 33.605 31.823 0.128 0.000 0.992 440 V HN 0.866 nan 8.190 nan 0.000 0.426 441 N N 5.332 124.167 118.700 0.225 0.000 2.408 441 N HA 0.482 5.220 4.740 -0.003 0.000 0.280 441 N C -0.805 174.811 175.510 0.178 0.000 1.002 441 N CA -0.597 52.580 53.050 0.211 0.000 0.907 441 N CB 1.965 40.588 38.487 0.227 0.000 1.161 441 N HN 0.465 nan 8.380 nan 0.000 0.488 442 M N 2.358 122.021 119.600 0.105 0.000 2.077 442 M HA 0.270 4.748 4.480 -0.003 0.000 0.348 442 M C -0.333 175.972 176.300 0.009 0.000 1.252 442 M CA -0.651 54.664 55.300 0.025 0.000 1.096 442 M CB 0.394 32.918 32.600 -0.126 0.000 1.568 442 M HN 0.054 nan 8.290 nan 0.000 0.456 443 V N 4.407 124.360 119.914 0.066 0.000 2.394 443 V HA 0.311 4.429 4.120 -0.003 0.000 0.282 443 V C 0.510 176.614 176.094 0.017 0.000 1.031 443 V CA -0.488 61.838 62.300 0.042 0.000 0.881 443 V CB 1.494 33.377 31.823 0.101 0.000 0.982 443 V HN 0.833 nan 8.190 nan 0.000 0.451 444 D N 1.821 122.213 120.400 -0.013 0.000 2.582 444 D HA 0.180 4.818 4.640 -0.003 0.000 0.246 444 D C 0.043 176.346 176.300 0.006 0.000 1.334 444 D CA 0.174 54.167 54.000 -0.011 0.000 0.805 444 D CB 0.817 41.589 40.800 -0.046 0.000 1.087 444 D HN 0.617 nan 8.370 nan 0.000 0.499 445 S N -2.623 113.085 115.700 0.014 0.000 2.578 445 S HA 0.513 4.981 4.470 -0.003 0.000 0.272 445 S C 1.026 175.645 174.600 0.032 0.000 1.145 445 S CA -0.200 58.018 58.200 0.030 0.000 0.835 445 S CB 1.392 64.623 63.200 0.052 0.000 1.104 445 S HN 0.114 nan 8.310 nan 0.000 0.458 446 K N 0.620 121.047 120.400 0.044 0.000 2.152 446 K HA -0.143 4.175 4.320 -0.003 0.000 0.206 446 K C 1.987 178.623 176.600 0.059 0.000 1.048 446 K CA 2.145 58.457 56.287 0.040 0.000 0.933 446 K CB -1.773 30.751 32.500 0.040 0.000 0.721 446 K HN 0.845 nan 8.250 nan 0.000 0.447 447 H N 0.528 119.583 119.070 -0.026 0.000 2.307 447 H HA -0.101 4.453 4.556 -0.003 0.000 0.303 447 H C 2.366 177.668 175.328 -0.043 0.000 1.073 447 H CA 2.020 58.048 56.048 -0.033 0.000 1.338 447 H CB 0.190 29.932 29.762 -0.032 0.000 1.389 447 H HN 0.581 nan 8.280 nan 0.000 0.503 448 S N 0.240 115.836 115.700 -0.175 0.000 2.447 448 S HA -0.143 4.325 4.470 -0.003 0.000 0.233 448 S C 2.143 176.638 174.600 -0.175 0.000 1.006 448 S CA 1.088 59.147 58.200 -0.235 0.000 0.957 448 S CB -0.324 62.804 63.200 -0.120 0.000 0.773 448 S HN 0.315 nan 8.310 nan 0.000 0.507 449 M N 3.169 122.700 119.600 -0.116 0.000 2.132 449 M HA 0.039 4.517 4.480 -0.003 0.000 0.263 449 M C 1.808 178.018 176.300 -0.150 0.000 1.065 449 M CA 1.656 56.882 55.300 -0.123 0.000 1.122 449 M CB -1.196 31.368 32.600 -0.060 0.000 1.365 449 M HN 0.367 nan 8.290 nan 0.000 0.411 450 N N 0.344 118.970 118.700 -0.123 0.000 2.036 450 N HA -0.163 4.575 4.740 -0.003 0.000 0.195 450 N C 1.557 176.974 175.510 -0.155 0.000 1.037 450 N CA 2.279 55.261 53.050 -0.113 0.000 0.855 450 N CB -0.404 38.045 38.487 -0.064 0.000 1.033 450 N HN 0.544 nan 8.380 nan 0.000 0.423 451 I N -0.093 120.345 120.570 -0.220 0.000 2.151 451 I HA -0.286 3.882 4.170 -0.003 0.000 0.243 451 I C 2.252 178.257 176.117 -0.186 0.000 1.080 451 I CA 0.922 62.095 61.300 -0.212 0.000 1.339 451 I CB -0.364 37.483 38.000 -0.255 0.000 1.039 451 I HN 0.244 nan 8.210 nan 0.000 0.409 452 L N 1.017 122.118 121.223 -0.203 0.000 2.046 452 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 452 L C 2.192 178.931 176.870 -0.219 0.000 1.077 452 L CA 1.888 56.590 54.840 -0.230 0.000 0.747 452 L CB -0.665 41.214 42.059 -0.301 0.000 0.896 452 L HN 0.209 nan 8.230 nan 0.000 0.432 453 N N 0.026 118.606 118.700 -0.200 0.000 2.223 453 N HA -0.149 4.589 4.740 -0.003 0.000 0.185 453 N C 1.853 177.301 175.510 -0.103 0.000 1.016 453 N CA 1.254 54.215 53.050 -0.148 0.000 0.863 453 N CB -0.212 38.202 38.487 -0.122 0.000 0.983 453 N HN 0.451 nan 8.380 nan 0.000 0.429 454 R N 0.077 120.514 120.500 -0.105 0.000 2.153 454 R HA 0.186 4.524 4.340 -0.003 0.000 0.218 454 R C 2.026 178.284 176.300 -0.070 0.000 1.072 454 R CA 0.438 56.491 56.100 -0.078 0.000 0.990 454 R CB 0.014 30.264 30.300 -0.083 0.000 0.889 454 R HN 0.245 nan 8.270 nan 0.000 0.452 455 I N 0.546 121.053 120.570 -0.106 0.000 2.406 455 I HA -0.210 3.958 4.170 -0.003 0.000 0.249 455 I C 2.558 178.703 176.117 0.046 0.000 1.122 455 I CA 1.088 62.336 61.300 -0.086 0.000 1.431 455 I CB -0.199 37.636 38.000 -0.275 0.000 1.087 455 I HN 0.197 nan 8.210 nan 0.000 0.424 456 Q N 0.854 120.636 119.800 -0.031 0.000 2.436 456 Q HA -0.190 4.148 4.340 -0.003 0.000 0.209 456 Q C 2.029 178.046 176.000 0.029 0.000 0.965 456 Q CA 0.817 56.626 55.803 0.011 0.000 0.910 456 Q CB 0.214 28.919 28.738 -0.054 0.000 0.980 456 Q HN 0.445 nan 8.270 nan 0.000 0.491 457 E N -0.453 119.749 120.200 0.004 0.000 2.102 457 E HA -0.184 4.164 4.350 -0.003 0.000 0.190 457 E C 1.436 178.021 176.600 -0.025 0.000 0.971 457 E CA 0.846 57.238 56.400 -0.013 0.000 0.821 457 E CB -0.164 29.518 29.700 -0.029 0.000 0.777 457 E HN 0.480 nan 8.360 nan 0.000 0.460 458 H N -0.084 118.899 119.070 -0.145 0.000 2.253 458 H HA -0.054 4.500 4.556 -0.003 0.000 0.296 458 H C 0.155 175.290 175.328 -0.321 0.000 1.067 458 H CA 1.839 57.709 56.048 -0.296 0.000 1.245 458 H CB -0.310 29.156 29.762 -0.493 0.000 1.364 458 H HN -0.014 nan 8.280 nan 0.000 0.494 459 F N 0.268 120.245 119.950 0.045 0.000 2.450 459 F HA 0.120 4.645 4.527 -0.003 0.000 0.339 459 F C 0.933 176.706 175.800 -0.046 0.000 1.146 459 F CA 0.071 58.063 58.000 -0.014 0.000 1.267 459 F CB 0.343 39.362 39.000 0.032 0.000 1.178 459 F HN 0.207 nan 8.300 nan 0.000 0.585 460 N N 1.049 119.826 118.700 0.129 0.000 2.451 460 N HA 0.158 4.896 4.740 -0.003 0.000 0.264 460 N C -1.129 174.413 175.510 0.053 0.000 1.167 460 N CA -0.317 52.765 53.050 0.052 0.000 0.898 460 N CB 0.184 38.676 38.487 0.009 0.000 1.176 460 N HN 0.416 nan 8.380 nan 0.000 0.507 461 K N 0.429 120.875 120.400 0.076 0.000 2.316 461 K HA 0.323 4.641 4.320 -0.003 0.000 0.251 461 K C -0.574 176.036 176.600 0.016 0.000 0.934 461 K CA -0.838 55.468 56.287 0.031 0.000 0.802 461 K CB 2.411 34.920 32.500 0.015 0.000 1.171 461 K HN -0.053 nan 8.250 nan 0.000 0.426 462 K N 2.822 123.221 120.400 -0.002 0.000 2.249 462 K HA 0.256 4.574 4.320 -0.003 0.000 0.280 462 K C -0.481 176.115 176.600 -0.007 0.000 1.033 462 K CA -0.355 55.933 56.287 0.001 0.000 0.946 462 K CB 0.541 33.045 32.500 0.007 0.000 1.005 462 K HN 0.533 nan 8.250 nan 0.000 0.469 463 I N 4.237 124.823 120.570 0.027 0.000 2.282 463 I HA 0.078 4.246 4.170 -0.003 0.000 0.290 463 I C 0.474 176.718 176.117 0.212 0.000 1.090 463 I CA -0.320 61.031 61.300 0.085 0.000 1.231 463 I CB 0.787 38.843 38.000 0.093 0.000 1.434 463 I HN 0.621 nan 8.210 nan 0.000 0.487 464 E N 5.938 126.184 120.200 0.076 0.000 2.384 464 E HA 0.020 4.368 4.350 -0.003 0.000 0.266 464 E C 0.243 176.924 176.600 0.134 0.000 1.012 464 E CA -0.638 55.822 56.400 0.099 0.000 0.901 464 E CB 0.792 30.491 29.700 -0.002 0.000 0.967 464 E HN 0.373 nan 8.360 nan 0.000 0.435 465 R N 3.583 124.091 120.500 0.014 0.000 2.537 465 R HA 0.143 4.481 4.340 -0.003 0.000 0.280 465 R C -1.260 174.934 176.300 -0.177 0.000 1.058 465 R CA -0.077 55.802 56.100 -0.368 0.000 1.057 465 R CB 0.290 30.447 30.300 -0.239 0.000 0.973 465 R HN 0.385 nan 8.270 nan 0.000 0.438 466 L N 4.134 125.190 121.223 -0.278 0.000 2.343 466 L HA 0.352 4.690 4.340 -0.003 0.000 0.278 466 L C -1.194 175.574 176.870 -0.170 0.000 0.996 466 L CA -0.410 54.333 54.840 -0.161 0.000 0.831 466 L CB 1.610 43.571 42.059 -0.163 0.000 1.232 466 L HN 0.722 nan 8.230 nan 0.000 0.413 467 D N 2.639 122.966 120.400 -0.121 0.000 2.348 467 D HA 0.080 4.718 4.640 -0.003 0.000 0.253 467 D C 0.830 177.083 176.300 -0.079 0.000 1.161 467 D CA 0.140 54.086 54.000 -0.090 0.000 0.876 467 D CB 1.694 42.457 40.800 -0.062 0.000 1.160 467 D HN 0.733 nan 8.370 nan 0.000 0.459 468 T N 3.172 117.691 114.554 -0.059 0.000 2.653 468 T HA -0.224 4.124 4.350 -0.003 0.000 0.268 468 T C 0.885 175.561 174.700 -0.040 0.000 1.035 468 T CA 1.874 63.949 62.100 -0.043 0.000 1.154 468 T CB -0.095 68.763 68.868 -0.017 0.000 0.862 468 T HN 0.507 nan 8.240 nan 0.000 0.441 469 D N 0.440 120.820 120.400 -0.032 0.000 2.197 469 D HA 0.053 4.691 4.640 -0.003 0.000 0.212 469 D C 0.729 177.008 176.300 -0.035 0.000 0.963 469 D CA 0.449 54.433 54.000 -0.026 0.000 0.864 469 D CB -0.176 40.615 40.800 -0.015 0.000 1.009 469 D HN 0.341 nan 8.370 nan 0.000 0.479 470 D N 0.650 121.027 120.400 -0.039 0.000 2.359 470 D HA 0.045 4.683 4.640 -0.003 0.000 0.250 470 D C -0.156 176.105 176.300 -0.065 0.000 1.264 470 D CA 0.185 54.160 54.000 -0.043 0.000 0.911 470 D CB 0.186 40.965 40.800 -0.035 0.000 1.056 470 D HN 0.095 nan 8.370 nan 0.000 0.499 471 L N 2.895 124.076 121.223 -0.070 0.000 3.289 471 L HA 0.239 4.577 4.340 -0.003 0.000 0.291 471 L C 0.242 177.057 176.870 -0.091 0.000 1.279 471 L CA -0.660 54.118 54.840 -0.104 0.000 1.025 471 L CB 0.246 42.239 42.059 -0.111 0.000 1.413 471 L HN 0.271 nan 8.230 nan 0.000 0.593 472 D N 0.000 120.363 120.400 -0.061 0.000 6.856 472 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 472 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 472 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 472 D HN 0.000 nan 8.370 nan 0.000 0.683