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 1qf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 1 G C 0.000 174.829 174.900 -0.118 0.000 0.946 1 G CA 0.000 45.072 45.100 -0.046 0.000 0.502 2 N N 0.044 118.687 118.700 -0.095 0.000 2.290 2 N HA -0.029 4.724 4.740 0.023 0.000 0.179 2 N C 0.455 176.041 175.510 0.127 0.000 1.016 2 N CA 0.646 53.609 53.050 -0.145 0.000 0.871 2 N CB 0.130 38.641 38.487 0.040 0.000 0.987 2 N HN 0.577 nan 8.380 nan 0.000 0.431 3 N N 0.615 119.411 118.700 0.160 0.000 2.527 3 N HA 0.282 5.036 4.740 0.023 0.000 0.236 3 N C -1.271 174.368 175.510 0.217 0.000 0.999 3 N CA -0.243 52.973 53.050 0.277 0.000 0.935 3 N CB 1.685 40.357 38.487 0.308 0.000 1.132 3 N HN -0.196 nan 8.380 nan 0.000 0.511 4 V N 2.690 122.715 119.914 0.185 0.000 2.483 4 V HA 0.392 4.526 4.120 0.023 0.000 0.295 4 V C 0.057 176.284 176.094 0.222 0.000 1.035 4 V CA -0.750 61.581 62.300 0.052 0.000 0.896 4 V CB 1.844 33.422 31.823 -0.408 0.000 0.986 4 V HN 0.214 nan 8.190 nan 0.000 0.447 5 V N 5.298 125.322 119.914 0.184 0.000 2.417 5 V HA 0.479 4.613 4.120 0.023 0.000 0.291 5 V C -0.241 175.949 176.094 0.159 0.000 1.024 5 V CA -0.573 61.851 62.300 0.206 0.000 0.861 5 V CB 1.885 33.737 31.823 0.048 0.000 0.985 5 V HN 0.592 nan 8.190 nan 0.000 0.436 6 V N 6.879 126.913 119.914 0.199 0.000 2.409 6 V HA 0.655 4.789 4.120 0.023 0.000 0.291 6 V C -0.484 175.709 176.094 0.164 0.000 1.020 6 V CA -0.372 62.014 62.300 0.144 0.000 0.848 6 V CB 1.343 33.234 31.823 0.113 0.000 0.990 6 V HN 0.780 nan 8.190 nan 0.000 0.430 7 L N 3.394 124.688 121.223 0.119 0.000 2.479 7 L HA 1.007 5.360 4.340 0.023 0.000 0.255 7 L C 0.129 177.036 176.870 0.061 0.000 1.026 7 L CA -0.751 54.156 54.840 0.112 0.000 0.842 7 L CB 1.344 43.495 42.059 0.154 0.000 1.444 7 L HN 0.511 nan 8.230 nan 0.000 0.409 8 G N -0.898 107.925 108.800 0.038 0.000 2.339 8 G HA2 0.451 4.424 3.960 0.023 0.000 0.287 8 G HA3 0.451 4.424 3.960 0.023 0.000 0.287 8 G C 0.642 175.538 174.900 -0.006 0.000 1.163 8 G CA 0.268 45.372 45.100 0.007 0.000 0.872 8 G HN 1.027 nan 8.290 nan 0.000 0.464 9 T N -0.353 114.196 114.554 -0.007 0.000 3.100 9 T HA 0.098 4.462 4.350 0.023 0.000 0.253 9 T C 1.237 175.842 174.700 -0.158 0.000 1.118 9 T CA 0.741 62.826 62.100 -0.025 0.000 1.058 9 T CB 0.117 69.031 68.868 0.078 0.000 0.953 9 T HN 0.518 nan 8.240 nan 0.000 0.515 10 Q N -0.555 119.123 119.800 -0.204 0.000 3.068 10 Q HA 0.372 4.726 4.340 0.023 0.000 0.219 10 Q C 0.284 175.981 176.000 -0.506 0.000 1.163 10 Q CA -0.613 54.926 55.803 -0.441 0.000 0.316 10 Q CB 0.668 29.271 28.738 -0.224 0.000 5.753 10 Q HN 0.432 nan 8.270 nan 0.000 0.323 11 W N 1.028 122.268 121.300 -0.100 0.000 2.357 11 W HA 0.497 5.171 4.660 0.023 0.000 0.386 11 W C -0.022 176.444 176.519 -0.088 0.000 0.889 11 W CA 0.387 57.663 57.345 -0.115 0.000 2.425 11 W CB 0.668 30.001 29.460 -0.212 0.000 1.244 11 W HN 0.730 nan 8.180 nan 0.000 0.646 12 G N 1.634 110.489 108.800 0.092 0.000 2.707 12 G HA2 -0.209 3.764 3.960 0.023 0.000 0.686 12 G HA3 -0.209 3.764 3.960 0.023 0.000 0.686 12 G C -0.005 174.914 174.900 0.032 0.000 1.315 12 G CA -0.392 44.744 45.100 0.060 0.000 0.832 12 G HN 0.142 nan 8.290 nan 0.000 0.573 13 D N -0.886 119.520 120.400 0.010 0.000 2.837 13 D HA -0.154 4.500 4.640 0.023 0.000 0.230 13 D C 1.198 177.471 176.300 -0.045 0.000 1.152 13 D CA 1.742 55.735 54.000 -0.011 0.000 0.736 13 D CB -0.862 39.946 40.800 0.012 0.000 1.084 13 D HN 0.771 nan 8.370 nan 0.000 0.429 14 E N -0.176 119.989 120.200 -0.060 0.000 2.427 14 E HA 0.291 4.655 4.350 0.023 0.000 0.196 14 E C 1.683 178.241 176.600 -0.070 0.000 1.028 14 E CA 0.864 57.221 56.400 -0.073 0.000 0.864 14 E CB 0.208 29.873 29.700 -0.058 0.000 0.813 14 E HN 0.478 nan 8.360 nan 0.000 0.514 15 G N 0.818 109.568 108.800 -0.083 0.000 2.237 15 G HA2 -0.236 3.737 3.960 0.023 0.000 0.153 15 G HA3 -0.236 3.737 3.960 0.023 0.000 0.153 15 G C 0.587 175.431 174.900 -0.092 0.000 1.039 15 G CA 0.123 45.179 45.100 -0.072 0.000 0.719 15 G HN 0.166 nan 8.290 nan 0.000 0.491 16 K N -0.030 120.265 120.400 -0.175 0.000 2.025 16 K HA 0.032 4.365 4.320 0.023 0.000 0.207 16 K C 2.791 179.300 176.600 -0.152 0.000 1.049 16 K CA 1.294 57.472 56.287 -0.182 0.000 0.933 16 K CB -0.227 32.100 32.500 -0.289 0.000 0.714 16 K HN 0.407 nan 8.250 nan 0.000 0.438 17 G N 2.371 111.033 108.800 -0.231 0.000 2.476 17 G HA2 -0.340 3.634 3.960 0.023 0.000 0.218 17 G HA3 -0.340 3.634 3.960 0.023 0.000 0.218 17 G C 1.463 176.371 174.900 0.013 0.000 1.164 17 G CA 1.167 46.254 45.100 -0.022 0.000 0.768 17 G HN 0.275 nan 8.290 nan 0.000 0.560 18 K N 0.019 120.415 120.400 -0.006 0.000 2.009 18 K HA -0.091 4.243 4.320 0.023 0.000 0.210 18 K C 2.432 179.041 176.600 0.014 0.000 1.049 18 K CA 1.328 57.620 56.287 0.009 0.000 0.929 18 K CB -0.234 32.267 32.500 0.003 0.000 0.714 18 K HN 0.209 nan 8.250 nan 0.000 0.440 19 I N 1.512 122.086 120.570 0.006 0.000 2.286 19 I HA -0.214 3.970 4.170 0.023 0.000 0.248 19 I C 2.431 178.569 176.117 0.035 0.000 1.115 19 I CA 0.906 62.217 61.300 0.018 0.000 1.392 19 I CB -1.060 36.949 38.000 0.015 0.000 1.065 19 I HN 0.058 nan 8.210 nan 0.000 0.418 20 V N 1.305 121.245 119.914 0.043 0.000 2.261 20 V HA -0.317 3.817 4.120 0.023 0.000 0.246 20 V C 2.390 178.528 176.094 0.074 0.000 1.047 20 V CA 2.325 64.668 62.300 0.071 0.000 1.015 20 V CB -0.833 31.045 31.823 0.092 0.000 0.642 20 V HN 0.373 nan 8.190 nan 0.000 0.446 21 D N -0.093 120.343 120.400 0.060 0.000 2.116 21 D HA -0.248 4.406 4.640 0.023 0.000 0.193 21 D C 2.113 178.444 176.300 0.052 0.000 0.998 21 D CA 1.857 55.889 54.000 0.052 0.000 0.836 21 D CB -0.163 40.662 40.800 0.041 0.000 0.951 21 D HN 0.371 nan 8.370 nan 0.000 0.449 22 L N -0.279 120.972 121.223 0.046 0.000 2.046 22 L HA -0.069 4.285 4.340 0.023 0.000 0.208 22 L C 2.099 179.012 176.870 0.070 0.000 1.077 22 L CA 1.218 56.085 54.840 0.045 0.000 0.747 22 L CB -0.141 41.937 42.059 0.031 0.000 0.896 22 L HN 0.189 nan 8.230 nan 0.000 0.432 23 L N -0.688 120.589 121.223 0.089 0.000 2.418 23 L HA -0.039 4.314 4.340 0.023 0.000 0.218 23 L C 1.975 178.996 176.870 0.251 0.000 1.125 23 L CA 0.958 55.890 54.840 0.154 0.000 0.835 23 L CB -0.625 41.492 42.059 0.096 0.000 0.953 23 L HN 0.425 nan 8.230 nan 0.000 0.454 24 T N -3.989 110.668 114.554 0.172 0.000 3.284 24 T HA -0.092 4.271 4.350 0.023 0.000 0.252 24 T C 1.338 176.086 174.700 0.080 0.000 1.144 24 T CA 0.254 62.447 62.100 0.155 0.000 1.021 24 T CB -0.068 68.862 68.868 0.105 0.000 0.984 24 T HN 0.352 nan 8.240 nan 0.000 0.545 25 E N 1.498 121.746 120.200 0.080 0.000 2.106 25 E HA -0.085 4.279 4.350 0.023 0.000 0.192 25 E C 1.992 178.579 176.600 -0.021 0.000 0.984 25 E CA 0.642 57.058 56.400 0.026 0.000 0.806 25 E CB 0.106 29.827 29.700 0.035 0.000 0.750 25 E HN 0.461 nan 8.360 nan 0.000 0.458 26 R N -0.268 120.225 120.500 -0.011 0.000 2.427 26 R HA 0.307 4.661 4.340 0.023 0.000 0.262 26 R C -0.335 175.796 176.300 -0.282 0.000 0.943 26 R CA -0.035 55.972 56.100 -0.155 0.000 1.081 26 R CB 1.248 31.489 30.300 -0.099 0.000 1.166 26 R HN -0.015 nan 8.270 nan 0.000 0.534 27 A N 0.597 123.333 122.820 -0.140 0.000 2.306 27 A HA 0.352 4.686 4.320 0.023 0.000 0.330 27 A C 0.431 177.938 177.584 -0.129 0.000 1.146 27 A CA -0.482 51.502 52.037 -0.088 0.000 0.827 27 A CB 1.424 20.503 19.000 0.131 0.000 1.178 27 A HN 0.031 nan 8.150 nan 0.000 0.490 28 K N -0.462 119.850 120.400 -0.147 0.000 2.244 28 K HA 0.210 4.544 4.320 0.023 0.000 0.200 28 K C -0.886 175.380 176.600 -0.557 0.000 1.052 28 K CA 1.057 57.116 56.287 -0.379 0.000 0.980 28 K CB 0.078 32.323 32.500 -0.425 0.000 0.838 28 K HN 0.698 nan 8.250 nan 0.000 0.481 29 Y N -1.301 118.995 120.300 -0.007 0.000 2.545 29 Y HA 0.517 5.080 4.550 0.023 0.000 0.348 29 Y C -1.044 174.828 175.900 -0.047 0.000 1.002 29 Y CA -1.337 56.745 58.100 -0.030 0.000 1.039 29 Y CB 2.094 40.522 38.460 -0.054 0.000 1.271 29 Y HN -0.386 nan 8.280 nan 0.000 0.467 30 V N 3.479 123.461 119.914 0.114 0.000 2.623 30 V HA 0.769 4.903 4.120 0.023 0.000 0.304 30 V C -1.832 174.273 176.094 0.018 0.000 1.054 30 V CA -0.597 61.726 62.300 0.039 0.000 0.882 30 V CB 1.539 33.403 31.823 0.068 0.000 1.002 30 V HN 0.568 nan 8.190 nan 0.000 0.424 31 V N 7.415 127.292 119.914 -0.061 0.000 2.487 31 V HA 0.660 4.793 4.120 0.023 0.000 0.298 31 V C 0.001 176.229 176.094 0.224 0.000 1.028 31 V CA -0.859 61.462 62.300 0.036 0.000 0.860 31 V CB 1.833 33.602 31.823 -0.089 0.000 0.991 31 V HN 0.805 nan 8.190 nan 0.000 0.427 32 R N 3.093 123.699 120.500 0.176 0.000 2.297 32 R HA 0.331 4.684 4.340 0.023 0.000 0.308 32 R C -0.113 176.308 176.300 0.201 0.000 1.029 32 R CA -0.173 55.997 56.100 0.117 0.000 0.929 32 R CB 1.143 31.464 30.300 0.036 0.000 1.046 32 R HN 0.921 nan 8.270 nan 0.000 0.461 33 Y N -0.526 119.887 120.300 0.188 0.000 2.527 33 Y HA 0.255 4.819 4.550 0.023 0.000 0.247 33 Y C -0.291 175.701 175.900 0.154 0.000 1.138 33 Y CA -0.655 57.553 58.100 0.180 0.000 1.228 33 Y CB 0.590 39.174 38.460 0.207 0.000 1.252 33 Y HN 0.421 nan 8.280 nan 0.000 0.531 34 Q N -0.334 119.407 119.800 -0.099 0.000 2.687 34 Q HA 0.658 5.012 4.340 0.023 0.000 0.295 34 Q C -0.079 175.937 176.000 0.025 0.000 0.920 34 Q CA -0.869 54.962 55.803 0.046 0.000 0.766 34 Q CB 1.109 29.895 28.738 0.080 0.000 1.467 34 Q HN 0.774 nan 8.270 nan 0.000 0.415 35 G N -1.091 107.812 108.800 0.171 0.000 2.681 35 G HA2 0.356 4.330 3.960 0.023 0.000 0.220 35 G HA3 0.356 4.330 3.960 0.023 0.000 0.220 35 G C 0.030 174.997 174.900 0.113 0.000 1.353 35 G CA 0.116 45.301 45.100 0.143 0.000 0.872 35 G HN 1.693 nan 8.290 nan 0.000 0.557 36 G N -2.860 105.984 108.800 0.073 0.000 3.111 36 G HA2 0.620 4.593 3.960 0.023 0.000 0.158 36 G HA3 0.620 4.593 3.960 0.023 0.000 0.158 36 G C 0.592 175.566 174.900 0.123 0.000 1.161 36 G CA 0.868 46.024 45.100 0.094 0.000 1.025 36 G HN 1.809 nan 8.290 nan 0.000 0.619 37 H N 1.215 120.268 119.070 -0.028 0.000 2.538 37 H HA 0.110 4.680 4.556 0.023 0.000 0.286 37 H C 1.190 176.498 175.328 -0.032 0.000 1.035 37 H CA 0.647 56.680 56.048 -0.025 0.000 1.169 37 H CB -0.477 29.249 29.762 -0.061 0.000 1.417 37 H HN 0.375 nan 8.280 nan 0.000 0.567 38 N N 1.274 119.885 118.700 -0.148 0.000 2.457 38 N HA 0.002 4.756 4.740 0.023 0.000 0.180 38 N C 0.756 176.280 175.510 0.024 0.000 1.050 38 N CA 0.541 53.522 53.050 -0.115 0.000 0.906 38 N CB -0.214 38.218 38.487 -0.092 0.000 0.968 38 N HN 0.356 nan 8.380 nan 0.000 0.445 39 A N -0.058 122.796 122.820 0.057 0.000 2.371 39 A HA 0.638 4.972 4.320 0.023 0.000 0.257 39 A C 0.491 178.184 177.584 0.181 0.000 1.089 39 A CA 0.021 52.102 52.037 0.072 0.000 0.794 39 A CB 0.135 19.074 19.000 -0.102 0.000 1.029 39 A HN 0.363 nan 8.150 nan 0.000 0.488 40 G N 1.336 110.251 108.800 0.192 0.000 2.845 40 G HA2 0.537 4.510 3.960 0.023 0.000 0.282 40 G HA3 0.537 4.510 3.960 0.023 0.000 0.282 40 G C -0.944 174.081 174.900 0.208 0.000 1.546 40 G CA -0.373 44.794 45.100 0.111 0.000 1.089 40 G HN 0.838 nan 8.290 nan 0.000 0.558 41 H N 1.879 120.895 119.070 -0.091 0.000 2.541 41 H HA 0.358 4.928 4.556 0.023 0.000 0.316 41 H C -0.261 175.028 175.328 -0.065 0.000 1.043 41 H CA -0.669 55.350 56.048 -0.049 0.000 1.232 41 H CB 1.768 31.513 29.762 -0.028 0.000 1.406 41 H HN 0.332 nan 8.280 nan 0.000 0.469 42 T N 5.545 120.143 114.554 0.072 0.000 2.806 42 T HA 0.335 4.699 4.350 0.023 0.000 0.290 42 T C 0.226 174.946 174.700 0.033 0.000 0.966 42 T CA -0.620 61.501 62.100 0.034 0.000 1.060 42 T CB 0.618 69.507 68.868 0.035 0.000 0.927 42 T HN 0.308 nan 8.240 nan 0.000 0.485 43 L N 2.826 124.064 121.223 0.026 0.000 2.365 43 L HA 0.743 5.097 4.340 0.023 0.000 0.273 43 L C -0.823 176.062 176.870 0.025 0.000 1.000 43 L CA -1.255 53.601 54.840 0.026 0.000 0.819 43 L CB 1.994 44.069 42.059 0.026 0.000 1.284 43 L HN 0.322 nan 8.230 nan 0.000 0.418 44 V N 4.244 124.174 119.914 0.027 0.000 2.419 44 V HA 0.402 4.536 4.120 0.023 0.000 0.287 44 V C -0.509 175.601 176.094 0.026 0.000 1.017 44 V CA -0.222 62.096 62.300 0.030 0.000 0.844 44 V CB 1.856 33.704 31.823 0.041 0.000 1.011 44 V HN 0.467 nan 8.190 nan 0.000 0.429 45 I N 4.217 124.801 120.570 0.023 0.000 2.355 45 I HA 0.471 4.654 4.170 0.023 0.000 0.288 45 I C 0.577 176.707 176.117 0.021 0.000 0.999 45 I CA -0.152 61.160 61.300 0.020 0.000 1.163 45 I CB 1.080 39.090 38.000 0.016 0.000 1.316 45 I HN 0.630 nan 8.210 nan 0.000 0.454 46 N N 5.175 123.889 118.700 0.023 0.000 2.727 46 N HA -0.207 4.547 4.740 0.023 0.000 0.249 46 N C 1.055 176.584 175.510 0.030 0.000 1.048 46 N CA 1.330 54.395 53.050 0.026 0.000 0.714 46 N CB -0.848 37.651 38.487 0.020 0.000 0.959 46 N HN 1.143 nan 8.380 nan 0.000 0.544 47 G N -1.091 107.732 108.800 0.038 0.000 2.253 47 G HA2 -0.384 3.590 3.960 0.023 0.000 0.251 47 G HA3 -0.384 3.590 3.960 0.023 0.000 0.251 47 G C -0.078 174.841 174.900 0.032 0.000 0.998 47 G CA 0.445 45.569 45.100 0.040 0.000 0.621 47 G HN 0.664 nan 8.290 nan 0.000 0.524 48 E N 0.995 121.211 120.200 0.026 0.000 2.290 48 E HA 0.455 4.819 4.350 0.023 0.000 0.277 48 E C 0.058 176.671 176.600 0.022 0.000 1.035 48 E CA -0.439 55.974 56.400 0.021 0.000 0.873 48 E CB 0.353 30.062 29.700 0.016 0.000 1.029 48 E HN 0.318 nan 8.360 nan 0.000 0.419 49 K N 3.135 123.547 120.400 0.021 0.000 2.213 49 K HA 0.266 4.600 4.320 0.023 0.000 0.270 49 K C -1.339 175.270 176.600 0.014 0.000 1.002 49 K CA -0.404 55.895 56.287 0.021 0.000 0.868 49 K CB 1.414 33.928 32.500 0.024 0.000 1.093 49 K HN 0.387 nan 8.250 nan 0.000 0.454 50 T N 2.751 117.311 114.554 0.011 0.000 2.807 50 T HA 0.332 4.696 4.350 0.023 0.000 0.279 50 T C -1.030 173.660 174.700 -0.016 0.000 0.993 50 T CA -0.625 61.475 62.100 0.001 0.000 0.970 50 T CB 1.511 70.380 68.868 0.003 0.000 0.950 50 T HN 0.258 nan 8.240 nan 0.000 0.441 51 V N 5.094 124.982 119.914 -0.043 0.000 2.326 51 V HA 0.428 4.562 4.120 0.023 0.000 0.281 51 V C -0.216 175.739 176.094 -0.231 0.000 1.015 51 V CA -0.728 61.500 62.300 -0.120 0.000 0.823 51 V CB 0.892 32.650 31.823 -0.109 0.000 1.009 51 V HN 0.726 nan 8.190 nan 0.000 0.436 52 L N 4.125 125.209 121.223 -0.232 0.000 2.375 52 L HA 0.625 4.978 4.340 0.023 0.000 0.268 52 L C 0.953 177.559 176.870 -0.440 0.000 1.058 52 L CA -0.490 54.215 54.840 -0.224 0.000 0.803 52 L CB 1.122 43.126 42.059 -0.093 0.000 1.212 52 L HN 0.635 nan 8.230 nan 0.000 0.451 53 H N 0.405 119.447 119.070 -0.048 0.000 2.312 53 H HA 0.157 4.727 4.556 0.023 0.000 0.215 53 H C 0.992 176.270 175.328 -0.083 0.000 0.870 53 H CA 0.344 56.355 56.048 -0.062 0.000 0.982 53 H CB 0.999 30.774 29.762 0.021 0.000 1.330 53 H HN 0.397 nan 8.280 nan 0.000 0.399 54 L N 0.953 122.226 121.223 0.085 0.000 2.547 54 L HA 0.355 4.709 4.340 0.023 0.000 0.218 54 L C 0.450 177.318 176.870 -0.003 0.000 1.048 54 L CA 0.564 55.422 54.840 0.031 0.000 0.859 54 L CB 0.382 42.459 42.059 0.029 0.000 1.128 54 L HN -0.020 nan 8.230 nan 0.000 0.483 55 I N 2.260 122.830 120.570 -0.001 0.000 2.533 55 I HA 0.134 4.318 4.170 0.023 0.000 0.284 55 I C -1.838 174.278 176.117 -0.001 0.000 1.109 55 I CA -1.712 59.590 61.300 0.002 0.000 1.412 55 I CB 0.392 38.395 38.000 0.005 0.000 1.396 55 I HN 0.049 nan 8.210 nan 0.000 0.543 56 P HA -0.030 nan 4.420 nan 0.000 0.266 56 P C 0.327 177.655 177.300 0.046 0.000 1.193 56 P CA 0.270 63.394 63.100 0.040 0.000 0.770 56 P CB 0.484 32.217 31.700 0.055 0.000 0.836 57 S N 1.562 117.308 115.700 0.076 0.000 2.595 57 S HA -0.018 4.466 4.470 0.023 0.000 0.235 57 S C 1.704 176.339 174.600 0.060 0.000 0.974 57 S CA 1.033 59.280 58.200 0.077 0.000 0.942 57 S CB -0.739 62.532 63.200 0.119 0.000 0.766 57 S HN 0.726 nan 8.310 nan 0.000 0.536 58 G N 0.308 109.141 108.800 0.054 0.000 3.284 58 G HA2 0.102 4.076 3.960 0.023 0.000 0.236 58 G HA3 0.102 4.076 3.960 0.023 0.000 0.236 58 G C 0.960 175.875 174.900 0.025 0.000 1.158 58 G CA -0.298 44.827 45.100 0.042 0.000 0.774 58 G HN 0.449 nan 8.290 nan 0.000 0.545 59 I N 0.649 121.234 120.570 0.024 0.000 2.567 59 I HA -0.011 4.173 4.170 0.023 0.000 0.257 59 I C 2.198 178.320 176.117 0.008 0.000 1.184 59 I CA 0.947 62.256 61.300 0.014 0.000 1.451 59 I CB 0.116 38.125 38.000 0.014 0.000 1.089 59 I HN 0.141 nan 8.210 nan 0.000 0.441 60 L N -0.125 121.104 121.223 0.010 0.000 2.492 60 L HA 0.046 4.399 4.340 0.023 0.000 0.223 60 L C 0.847 177.717 176.870 0.000 0.000 1.132 60 L CA 0.191 55.035 54.840 0.006 0.000 0.850 60 L CB -0.495 41.570 42.059 0.009 0.000 0.966 60 L HN 0.018 nan 8.230 nan 0.000 0.454 61 R N 0.651 121.150 120.500 -0.002 0.000 2.312 61 R HA 0.083 4.437 4.340 0.023 0.000 0.311 61 R C 0.909 177.195 176.300 -0.023 0.000 1.004 61 R CA -0.197 55.896 56.100 -0.012 0.000 0.902 61 R CB 1.453 31.746 30.300 -0.011 0.000 1.073 61 R HN 0.054 nan 8.270 nan 0.000 0.457 62 E N 3.229 123.412 120.200 -0.029 0.000 2.274 62 E HA -0.189 4.175 4.350 0.023 0.000 0.194 62 E C 0.902 177.469 176.600 -0.055 0.000 0.996 62 E CA 1.430 57.808 56.400 -0.036 0.000 0.840 62 E CB 0.107 29.788 29.700 -0.031 0.000 0.772 62 E HN 0.638 nan 8.360 nan 0.000 0.491 63 N N 0.788 119.448 118.700 -0.066 0.000 2.467 63 N HA -0.033 4.721 4.740 0.023 0.000 0.184 63 N C -0.105 175.325 175.510 -0.133 0.000 1.106 63 N CA 0.267 53.258 53.050 -0.098 0.000 0.892 63 N CB 0.338 38.764 38.487 -0.102 0.000 0.969 63 N HN 0.045 nan 8.380 nan 0.000 0.454 64 V N 1.162 121.013 119.914 -0.105 0.000 2.547 64 V HA 0.274 4.408 4.120 0.023 0.000 0.299 64 V C -0.005 176.029 176.094 -0.101 0.000 1.040 64 V CA -0.602 61.624 62.300 -0.124 0.000 0.913 64 V CB 1.724 33.512 31.823 -0.059 0.000 0.992 64 V HN 0.051 nan 8.190 nan 0.000 0.449 65 T N 3.118 117.587 114.554 -0.141 0.000 2.743 65 T HA 0.294 4.657 4.350 0.023 0.000 0.292 65 T C 0.152 174.906 174.700 0.090 0.000 0.972 65 T CA -0.137 61.954 62.100 -0.015 0.000 0.967 65 T CB 0.933 69.818 68.868 0.028 0.000 0.926 65 T HN 0.629 nan 8.240 nan 0.000 0.459 66 S N 3.437 119.179 115.700 0.071 0.000 2.537 66 S HA 0.538 5.022 4.470 0.023 0.000 0.275 66 S C -0.016 174.639 174.600 0.092 0.000 1.272 66 S CA -0.582 57.664 58.200 0.077 0.000 1.050 66 S CB 0.187 63.416 63.200 0.049 0.000 0.961 66 S HN 0.514 nan 8.310 nan 0.000 0.496 67 I N 3.307 123.932 120.570 0.092 0.000 2.533 67 I HA 0.425 4.609 4.170 0.023 0.000 0.290 67 I C -0.774 175.390 176.117 0.078 0.000 1.056 67 I CA -0.511 60.838 61.300 0.081 0.000 1.057 67 I CB 1.820 39.864 38.000 0.073 0.000 1.240 67 I HN 0.449 nan 8.210 nan 0.000 0.423 68 I N 5.170 125.782 120.570 0.071 0.000 2.306 68 I HA 0.306 4.490 4.170 0.023 0.000 0.288 68 I C 0.952 177.123 176.117 0.091 0.000 1.036 68 I CA -0.239 61.105 61.300 0.074 0.000 1.221 68 I CB 1.078 39.107 38.000 0.049 0.000 1.385 68 I HN 0.661 nan 8.210 nan 0.000 0.472 69 G N 4.575 113.453 108.800 0.131 0.000 2.667 69 G HA2 -0.043 3.931 3.960 0.023 0.000 0.250 69 G HA3 -0.043 3.931 3.960 0.023 0.000 0.250 69 G C 1.085 176.061 174.900 0.127 0.000 1.212 69 G CA -0.502 44.687 45.100 0.149 0.000 0.874 69 G HN 0.799 nan 8.290 nan 0.000 0.561 70 N N -0.021 118.751 118.700 0.121 0.000 2.348 70 N HA -0.114 4.640 4.740 0.023 0.000 0.185 70 N C 1.900 177.481 175.510 0.118 0.000 1.019 70 N CA 1.293 54.405 53.050 0.102 0.000 0.880 70 N CB -0.311 38.231 38.487 0.091 0.000 0.965 70 N HN 0.515 nan 8.380 nan 0.000 0.437 71 G N 0.887 109.784 108.800 0.163 0.000 2.471 71 G HA2 0.002 3.976 3.960 0.023 0.000 0.219 71 G HA3 0.002 3.976 3.960 0.023 0.000 0.219 71 G C 0.613 175.628 174.900 0.192 0.000 1.125 71 G CA 0.040 45.264 45.100 0.206 0.000 0.775 71 G HN 0.208 nan 8.290 nan 0.000 0.548 72 V N 1.436 121.422 119.914 0.120 0.000 2.614 72 V HA 0.270 4.403 4.120 0.023 0.000 0.291 72 V C 0.489 176.566 176.094 -0.029 0.000 1.049 72 V CA -0.730 61.608 62.300 0.063 0.000 1.038 72 V CB 1.434 33.287 31.823 0.050 0.000 0.980 72 V HN 0.214 nan 8.190 nan 0.000 0.481 73 V N 4.559 124.397 119.914 -0.127 0.000 2.348 73 V HA 0.551 4.685 4.120 0.023 0.000 0.270 73 V C -0.310 175.726 176.094 -0.095 0.000 1.037 73 V CA -0.548 61.616 62.300 -0.226 0.000 0.872 73 V CB 0.951 32.467 31.823 -0.512 0.000 1.002 73 V HN 0.674 nan 8.190 nan 0.000 0.464 74 L N 4.771 125.953 121.223 -0.069 0.000 2.276 74 L HA 0.503 4.857 4.340 0.023 0.000 0.286 74 L C 0.694 177.517 176.870 -0.078 0.000 1.061 74 L CA 0.108 54.916 54.840 -0.054 0.000 0.807 74 L CB 1.705 43.744 42.059 -0.033 0.000 1.177 74 L HN 0.911 nan 8.230 nan 0.000 0.429 75 S N 5.821 121.430 115.700 -0.151 0.000 2.410 75 S HA 0.371 4.855 4.470 0.023 0.000 0.304 75 S C -1.712 172.777 174.600 -0.185 0.000 1.095 75 S CA -1.472 56.601 58.200 -0.212 0.000 1.089 75 S CB 1.159 64.048 63.200 -0.518 0.000 0.968 75 S HN 0.438 nan 8.310 nan 0.000 0.480 76 P HA -0.054 nan 4.420 nan 0.000 0.218 76 P C 1.209 178.446 177.300 -0.106 0.000 1.148 76 P CA 1.186 64.228 63.100 -0.096 0.000 0.822 76 P CB 0.140 31.796 31.700 -0.073 0.000 0.784 77 A N -0.276 122.473 122.820 -0.118 0.000 1.930 77 A HA 0.046 4.379 4.320 0.023 0.000 0.215 77 A C 2.272 179.776 177.584 -0.134 0.000 1.176 77 A CA 1.606 53.579 52.037 -0.106 0.000 0.632 77 A CB -1.444 17.503 19.000 -0.088 0.000 0.819 77 A HN 0.174 nan 8.150 nan 0.000 0.445 78 A N -0.405 122.275 122.820 -0.233 0.000 1.898 78 A HA 0.001 4.335 4.320 0.023 0.000 0.216 78 A C 2.108 179.599 177.584 -0.155 0.000 1.181 78 A CA 1.654 53.530 52.037 -0.269 0.000 0.620 78 A CB -0.594 18.017 19.000 -0.647 0.000 0.819 78 A HN 0.586 nan 8.150 nan 0.000 0.442 79 L N -0.796 120.341 121.223 -0.145 0.000 2.017 79 L HA -0.155 4.198 4.340 0.023 0.000 0.208 79 L C 2.399 179.236 176.870 -0.056 0.000 1.073 79 L CA 1.980 56.771 54.840 -0.081 0.000 0.745 79 L CB -0.485 41.529 42.059 -0.075 0.000 0.894 79 L HN 0.291 nan 8.230 nan 0.000 0.432 80 M N -0.363 119.200 119.600 -0.062 0.000 2.108 80 M HA -0.249 4.245 4.480 0.023 0.000 0.261 80 M C 2.301 178.580 176.300 -0.034 0.000 1.066 80 M CA 1.803 57.075 55.300 -0.047 0.000 1.107 80 M CB -1.243 31.326 32.600 -0.051 0.000 1.356 80 M HN 0.356 nan 8.290 nan 0.000 0.406 81 K N 0.262 120.640 120.400 -0.037 0.000 2.097 81 K HA -0.177 4.157 4.320 0.023 0.000 0.205 81 K C 1.898 178.497 176.600 -0.003 0.000 1.050 81 K CA 1.438 57.713 56.287 -0.020 0.000 0.938 81 K CB 0.001 32.487 32.500 -0.023 0.000 0.718 81 K HN 0.349 nan 8.250 nan 0.000 0.442 82 E N 0.297 120.497 120.200 -0.000 0.000 2.072 82 E HA -0.156 4.207 4.350 0.023 0.000 0.190 82 E C 2.056 178.661 176.600 0.008 0.000 0.982 82 E CA 0.896 57.309 56.400 0.021 0.000 0.803 82 E CB -0.007 29.712 29.700 0.032 0.000 0.755 82 E HN 0.332 nan 8.360 nan 0.000 0.453 83 M N 0.602 120.199 119.600 -0.005 0.000 2.117 83 M HA -0.221 4.273 4.480 0.023 0.000 0.262 83 M C 2.123 178.420 176.300 -0.006 0.000 1.065 83 M CA 1.551 56.846 55.300 -0.007 0.000 1.114 83 M CB 0.060 32.651 32.600 -0.016 0.000 1.361 83 M HN -0.146 nan 8.290 nan 0.000 0.408 84 K N 0.775 121.170 120.400 -0.008 0.000 1.985 84 K HA -0.163 4.171 4.320 0.023 0.000 0.210 84 K C 1.577 178.176 176.600 -0.001 0.000 1.047 84 K CA 2.224 58.507 56.287 -0.007 0.000 0.932 84 K CB -0.491 32.003 32.500 -0.009 0.000 0.716 84 K HN 0.504 nan 8.250 nan 0.000 0.439 85 E N -0.010 120.193 120.200 0.004 0.000 2.171 85 E HA -0.208 4.156 4.350 0.023 0.000 0.197 85 E C 2.051 178.655 176.600 0.007 0.000 0.997 85 E CA 1.348 57.753 56.400 0.008 0.000 0.810 85 E CB -0.158 29.552 29.700 0.017 0.000 0.738 85 E HN 0.269 nan 8.360 nan 0.000 0.467 86 L N 0.561 121.788 121.223 0.006 0.000 2.095 86 L HA -0.114 4.240 4.340 0.023 0.000 0.204 86 L C 2.278 179.149 176.870 0.001 0.000 1.080 86 L CA 0.898 55.741 54.840 0.004 0.000 0.759 86 L CB -0.172 41.889 42.059 0.004 0.000 0.914 86 L HN 0.054 nan 8.230 nan 0.000 0.439 87 E N 0.035 120.234 120.200 -0.001 0.000 2.153 87 E HA -0.223 4.141 4.350 0.023 0.000 0.194 87 E C 1.386 177.984 176.600 -0.003 0.000 0.988 87 E CA 1.043 57.441 56.400 -0.003 0.000 0.811 87 E CB -0.006 29.691 29.700 -0.006 0.000 0.746 87 E HN 0.422 nan 8.360 nan 0.000 0.466 88 D N 0.191 120.590 120.400 -0.001 0.000 2.312 88 D HA -0.065 4.589 4.640 0.023 0.000 0.211 88 D C 1.068 177.368 176.300 0.000 0.000 0.964 88 D CA 0.741 54.740 54.000 -0.001 0.000 0.877 88 D CB 0.050 40.849 40.800 -0.000 0.000 0.924 88 D HN 0.068 nan 8.370 nan 0.000 0.515 89 R N -0.622 119.879 120.500 0.001 0.000 2.426 89 R HA 0.292 4.646 4.340 0.023 0.000 0.263 89 R C 1.036 177.337 176.300 0.001 0.000 0.961 89 R CA 0.326 56.427 56.100 0.002 0.000 1.086 89 R CB 0.553 30.855 30.300 0.004 0.000 1.186 89 R HN 0.021 nan 8.270 nan 0.000 0.537 90 G N 1.246 110.046 108.800 -0.001 0.000 2.143 90 G HA2 -0.214 3.759 3.960 0.023 0.000 0.248 90 G HA3 -0.214 3.759 3.960 0.023 0.000 0.248 90 G C 0.034 174.932 174.900 -0.003 0.000 0.991 90 G CA -0.325 44.774 45.100 -0.002 0.000 0.689 90 G HN 0.191 nan 8.290 nan 0.000 0.522 91 I N 1.715 122.283 120.570 -0.002 0.000 2.307 91 I HA 0.277 4.461 4.170 0.023 0.000 0.289 91 I C -1.913 174.203 176.117 -0.003 0.000 1.021 91 I CA -2.899 58.399 61.300 -0.002 0.000 1.224 91 I CB 1.039 39.039 38.000 -0.000 0.000 1.376 91 I HN -0.080 nan 8.210 nan 0.000 0.470 92 P HA 0.123 nan 4.420 nan 0.000 0.244 92 P C 1.121 178.419 177.300 -0.004 0.000 1.769 92 P CA -0.075 63.022 63.100 -0.005 0.000 1.102 92 P CB 0.737 32.432 31.700 -0.007 0.000 1.937 93 V N 4.076 123.988 119.914 -0.003 0.000 2.231 93 V HA -0.307 3.827 4.120 0.023 0.000 0.250 93 V C 2.657 178.751 176.094 0.001 0.000 1.058 93 V CA 2.020 64.320 62.300 -0.000 0.000 1.022 93 V CB -1.033 30.789 31.823 -0.001 0.000 0.640 93 V HN 0.438 nan 8.190 nan 0.000 0.445 94 R N -0.318 120.180 120.500 -0.003 0.000 2.211 94 R HA -0.215 4.139 4.340 0.023 0.000 0.240 94 R C 2.139 178.440 176.300 0.002 0.000 1.144 94 R CA 1.616 57.715 56.100 -0.003 0.000 0.992 94 R CB -0.323 29.972 30.300 -0.008 0.000 0.869 94 R HN 0.667 nan 8.270 nan 0.000 0.462 95 E N 0.115 120.315 120.200 0.000 0.000 2.299 95 E HA -0.091 4.272 4.350 0.023 0.000 0.193 95 E C 1.519 178.121 176.600 0.004 0.000 0.998 95 E CA 0.637 57.038 56.400 0.001 0.000 0.851 95 E CB 0.287 29.985 29.700 -0.004 0.000 0.795 95 E HN 0.393 nan 8.360 nan 0.000 0.492 96 R N -0.052 120.451 120.500 0.006 0.000 2.509 96 R HA 0.226 4.579 4.340 0.023 0.000 0.297 96 R C 0.153 176.469 176.300 0.026 0.000 0.951 96 R CA -0.243 55.863 56.100 0.011 0.000 1.103 96 R CB 0.105 30.404 30.300 -0.001 0.000 1.283 96 R HN -0.048 nan 8.270 nan 0.000 0.534 97 L N 1.966 123.204 121.223 0.025 0.000 2.282 97 L HA 0.493 4.847 4.340 0.023 0.000 0.288 97 L C -1.026 175.868 176.870 0.040 0.000 1.033 97 L CA -0.618 54.242 54.840 0.033 0.000 0.807 97 L CB 1.323 43.395 42.059 0.021 0.000 1.209 97 L HN 0.015 nan 8.230 nan 0.000 0.423 98 L N 5.413 126.669 121.223 0.054 0.000 2.301 98 L HA 0.726 5.080 4.340 0.023 0.000 0.264 98 L C -1.130 175.773 176.870 0.054 0.000 1.016 98 L CA -1.053 53.821 54.840 0.057 0.000 0.821 98 L CB 2.072 44.174 42.059 0.071 0.000 1.346 98 L HN 0.613 nan 8.230 nan 0.000 0.429 99 L N -1.510 119.746 121.223 0.055 0.000 2.568 99 L HA 0.643 4.997 4.340 0.023 0.000 0.257 99 L C -0.484 176.425 176.870 0.066 0.000 1.024 99 L CA -0.557 54.317 54.840 0.057 0.000 0.854 99 L CB 1.695 43.781 42.059 0.045 0.000 1.460 99 L HN 0.362 nan 8.230 nan 0.000 0.409 100 S N -0.458 115.282 115.700 0.066 0.000 2.537 100 S HA 0.286 4.770 4.470 0.023 0.000 0.275 100 S C 0.873 175.520 174.600 0.078 0.000 1.272 100 S CA 0.151 58.392 58.200 0.068 0.000 1.050 100 S CB 0.667 63.909 63.200 0.069 0.000 0.961 100 S HN 0.915 nan 8.310 nan 0.000 0.496 101 E N 3.610 123.857 120.200 0.078 0.000 2.427 101 E HA 0.055 4.419 4.350 0.023 0.000 0.196 101 E C 1.283 177.929 176.600 0.076 0.000 1.028 101 E CA 0.721 57.181 56.400 0.099 0.000 0.864 101 E CB -0.099 29.634 29.700 0.056 0.000 0.813 101 E HN 0.585 nan 8.360 nan 0.000 0.514 102 A N 0.770 123.626 122.820 0.060 0.000 2.251 102 A HA 0.125 4.458 4.320 0.023 0.000 0.209 102 A C 0.819 178.439 177.584 0.060 0.000 1.187 102 A CA -0.313 51.758 52.037 0.057 0.000 0.823 102 A CB -0.259 18.772 19.000 0.052 0.000 0.846 102 A HN 0.366 nan 8.150 nan 0.000 0.486 103 C N 2.742 122.077 119.300 0.059 0.000 2.648 103 C HA 0.330 4.804 4.460 0.023 0.000 0.415 103 C C -1.906 173.100 174.990 0.027 0.000 1.366 103 C CA -1.009 58.032 59.018 0.039 0.000 1.756 103 C CB -0.050 27.710 27.740 0.034 0.000 2.549 103 C HN 0.434 nan 8.230 nan 0.000 0.597 104 P HA 0.287 nan 4.420 nan 0.000 0.277 104 P C -0.950 176.330 177.300 -0.033 0.000 1.240 104 P CA -0.051 63.039 63.100 -0.017 0.000 0.798 104 P CB 0.636 32.289 31.700 -0.078 0.000 0.979 105 L N 2.528 123.769 121.223 0.030 0.000 2.334 105 L HA 0.445 4.799 4.340 0.023 0.000 0.277 105 L C 0.674 177.545 176.870 0.003 0.000 1.075 105 L CA -0.744 54.119 54.840 0.039 0.000 0.804 105 L CB 0.572 42.710 42.059 0.133 0.000 1.174 105 L HN 0.207 nan 8.230 nan 0.000 0.438 106 I N 4.255 124.807 120.570 -0.030 0.000 2.307 106 I HA 0.340 4.524 4.170 0.023 0.000 0.289 106 I C -0.099 176.053 176.117 0.058 0.000 1.021 106 I CA -0.163 61.129 61.300 -0.014 0.000 1.224 106 I CB 0.989 38.978 38.000 -0.019 0.000 1.376 106 I HN 0.433 nan 8.210 nan 0.000 0.470 107 L N 4.460 125.725 121.223 0.070 0.000 2.341 107 L HA 0.439 4.793 4.340 0.023 0.000 0.267 107 L C 1.019 177.672 176.870 -0.361 0.000 1.022 107 L CA -0.851 53.836 54.840 -0.254 0.000 0.844 107 L CB 0.929 42.744 42.059 -0.407 0.000 1.436 107 L HN 0.433 nan 8.230 nan 0.000 0.483 108 D N -0.248 120.002 120.400 -0.249 0.000 2.133 108 D HA -0.219 4.435 4.640 0.023 0.000 0.195 108 D C 1.841 178.069 176.300 -0.119 0.000 0.997 108 D CA 1.917 55.844 54.000 -0.121 0.000 0.840 108 D CB -0.128 40.666 40.800 -0.009 0.000 0.947 108 D HN 0.601 nan 8.370 nan 0.000 0.452 109 Y N -0.531 119.704 120.300 -0.108 0.000 2.333 109 Y HA -0.084 4.479 4.550 0.021 0.000 0.290 109 Y C 2.169 177.947 175.900 -0.203 0.000 1.144 109 Y CA 1.153 59.158 58.100 -0.158 0.000 1.228 109 Y CB -1.296 37.056 38.460 -0.180 0.000 0.985 109 Y HN 0.162 nan 8.280 nan 0.000 0.542 110 H N -0.001 118.895 119.070 -0.290 0.000 2.353 110 H HA -0.102 4.469 4.556 0.025 0.000 0.300 110 H C 2.182 177.445 175.328 -0.108 0.000 1.090 110 H CA 1.716 57.649 56.048 -0.192 0.000 1.327 110 H CB -0.057 29.555 29.762 -0.251 0.000 1.383 110 H HN 0.268 nan 8.280 nan 0.000 0.508 111 V N 0.755 120.680 119.914 0.018 0.000 2.427 111 V HA -0.241 3.893 4.120 0.023 0.000 0.248 111 V C 2.583 178.669 176.094 -0.013 0.000 1.051 111 V CA 1.471 63.772 62.300 0.001 0.000 1.048 111 V CB -0.886 30.937 31.823 0.000 0.000 0.666 111 V HN 0.549 nan 8.190 nan 0.000 0.456 112 A N 0.024 122.839 122.820 -0.010 0.000 1.858 112 A HA -0.164 4.170 4.320 0.023 0.000 0.216 112 A C 2.244 179.794 177.584 -0.056 0.000 1.190 112 A CA 1.843 53.872 52.037 -0.015 0.000 0.617 112 A CB -0.609 18.404 19.000 0.021 0.000 0.827 112 A HN 0.476 nan 8.150 nan 0.000 0.443 113 L N -0.596 120.597 121.223 -0.050 0.000 2.079 113 L HA -0.214 4.140 4.340 0.023 0.000 0.210 113 L C 2.452 179.246 176.870 -0.126 0.000 1.081 113 L CA 1.631 56.406 54.840 -0.107 0.000 0.752 113 L CB -0.554 41.485 42.059 -0.034 0.000 0.896 113 L HN 0.413 nan 8.230 nan 0.000 0.433 114 D N 0.401 120.766 120.400 -0.058 0.000 2.092 114 D HA -0.190 4.464 4.640 0.023 0.000 0.193 114 D C 1.823 178.081 176.300 -0.070 0.000 0.994 114 D CA 1.650 55.621 54.000 -0.049 0.000 0.828 114 D CB -0.119 40.665 40.800 -0.027 0.000 0.963 114 D HN 0.349 nan 8.370 nan 0.000 0.450 115 N N -0.055 118.603 118.700 -0.069 0.000 2.120 115 N HA -0.116 4.637 4.740 0.023 0.000 0.188 115 N C 1.832 177.284 175.510 -0.095 0.000 1.024 115 N CA 1.347 54.359 53.050 -0.063 0.000 0.852 115 N CB -0.115 38.344 38.487 -0.046 0.000 1.003 115 N HN 0.155 nan 8.380 nan 0.000 0.424 116 A N 1.763 124.478 122.820 -0.175 0.000 1.858 116 A HA -0.133 4.201 4.320 0.023 0.000 0.216 116 A C 2.113 179.514 177.584 -0.306 0.000 1.190 116 A CA 1.278 53.138 52.037 -0.295 0.000 0.617 116 A CB -0.451 18.203 19.000 -0.577 0.000 0.827 116 A HN 0.205 nan 8.150 nan 0.000 0.443 117 R N -0.605 119.701 120.500 -0.323 0.000 2.096 117 R HA -0.103 4.251 4.340 0.023 0.000 0.235 117 R C 2.002 178.298 176.300 -0.007 0.000 1.127 117 R CA 1.274 57.309 56.100 -0.108 0.000 0.968 117 R CB -0.313 29.955 30.300 -0.052 0.000 0.861 117 R HN 0.494 nan 8.270 nan 0.000 0.440 118 E N 1.175 121.357 120.200 -0.031 0.000 2.150 118 E HA -0.184 4.180 4.350 0.023 0.000 0.193 118 E C 1.910 178.518 176.600 0.013 0.000 0.985 118 E CA 1.205 57.603 56.400 -0.003 0.000 0.814 118 E CB 0.027 29.720 29.700 -0.011 0.000 0.752 118 E HN 0.461 nan 8.360 nan 0.000 0.466 119 K N 0.270 120.673 120.400 0.005 0.000 2.155 119 K HA 0.088 4.421 4.320 0.023 0.000 0.203 119 K C 2.066 178.696 176.600 0.051 0.000 1.052 119 K CA 1.141 57.441 56.287 0.021 0.000 0.948 119 K CB -0.069 32.438 32.500 0.012 0.000 0.728 119 K HN -0.028 nan 8.250 nan 0.000 0.448 120 A N 1.792 124.665 122.820 0.089 0.000 2.014 120 A HA -0.016 4.317 4.320 0.023 0.000 0.218 120 A C 2.049 179.693 177.584 0.101 0.000 1.163 120 A CA 0.755 52.874 52.037 0.136 0.000 0.652 120 A CB -0.335 18.840 19.000 0.292 0.000 0.808 120 A HN 0.336 nan 8.150 nan 0.000 0.449 121 R N -1.115 119.434 120.500 0.081 0.000 2.115 121 R HA 0.152 4.506 4.340 0.023 0.000 0.226 121 R C 1.809 178.142 176.300 0.056 0.000 1.100 121 R CA 0.586 56.724 56.100 0.064 0.000 0.980 121 R CB -0.420 29.909 30.300 0.048 0.000 0.875 121 R HN 0.609 nan 8.270 nan 0.000 0.445 122 G N 0.430 109.258 108.800 0.048 0.000 2.602 122 G HA2 -0.470 3.503 3.960 0.023 0.000 0.310 122 G HA3 -0.470 3.503 3.960 0.023 0.000 0.310 122 G C 0.980 175.905 174.900 0.041 0.000 1.183 122 G CA 0.632 45.755 45.100 0.039 0.000 0.979 122 G HN 0.442 nan 8.290 nan 0.000 0.545 123 A N -0.814 122.031 122.820 0.041 0.000 1.968 123 A HA 0.230 4.563 4.320 0.023 0.000 0.217 123 A C 2.015 179.639 177.584 0.066 0.000 1.169 123 A CA 2.461 54.523 52.037 0.042 0.000 0.638 123 A CB -0.241 18.779 19.000 0.034 0.000 0.812 123 A HN 0.510 nan 8.150 nan 0.000 0.446 124 K N 0.682 121.131 120.400 0.083 0.000 2.546 124 K HA 0.383 4.717 4.320 0.023 0.000 0.198 124 K C 0.407 177.098 176.600 0.152 0.000 1.028 124 K CA 0.361 56.728 56.287 0.134 0.000 1.150 124 K CB -0.720 31.839 32.500 0.099 0.000 0.876 124 K HN 0.435 nan 8.250 nan 0.000 0.508 125 A N 0.531 123.420 122.820 0.116 0.000 2.511 125 A HA 0.048 4.381 4.320 0.023 0.000 0.242 125 A C 1.228 178.923 177.584 0.185 0.000 1.069 125 A CA 0.017 52.114 52.037 0.101 0.000 0.763 125 A CB -0.111 18.925 19.000 0.060 0.000 1.001 125 A HN 0.343 nan 8.150 nan 0.000 0.498 126 I N 1.777 122.429 120.570 0.135 0.000 2.315 126 I HA -0.004 4.180 4.170 0.023 0.000 0.248 126 I C 1.677 177.881 176.117 0.145 0.000 1.117 126 I CA 1.414 62.831 61.300 0.194 0.000 1.404 126 I CB -0.370 37.637 38.000 0.013 0.000 1.071 126 I HN 0.982 nan 8.210 nan 0.000 0.419 127 G N 2.440 111.279 108.800 0.065 0.000 2.356 127 G HA2 -0.199 3.775 3.960 0.023 0.000 0.233 127 G HA3 -0.199 3.775 3.960 0.023 0.000 0.233 127 G C 0.305 175.213 174.900 0.014 0.000 1.105 127 G CA 0.114 45.231 45.100 0.029 0.000 0.861 127 G HN 0.444 nan 8.290 nan 0.000 0.493 128 T N -2.617 111.941 114.554 0.006 0.000 2.701 128 T HA 0.495 4.858 4.350 0.023 0.000 0.303 128 T C 1.859 176.547 174.700 -0.020 0.000 1.030 128 T CA 1.011 63.106 62.100 -0.008 0.000 1.010 128 T CB 1.084 69.942 68.868 -0.015 0.000 1.007 128 T HN 1.253 nan 8.240 nan 0.000 0.532 129 T N -3.189 111.343 114.554 -0.037 0.000 3.148 129 T HA 0.323 4.686 4.350 0.023 0.000 0.253 129 T C 1.707 176.364 174.700 -0.071 0.000 1.134 129 T CA 0.254 62.322 62.100 -0.053 0.000 1.051 129 T CB -0.970 67.854 68.868 -0.073 0.000 0.959 129 T HN 1.733 nan 8.240 nan 0.000 0.525 130 G N 2.285 111.049 108.800 -0.061 0.000 2.225 130 G HA2 -0.281 3.692 3.960 0.023 0.000 0.267 130 G HA3 -0.281 3.692 3.960 0.023 0.000 0.267 130 G C 0.842 175.695 174.900 -0.078 0.000 1.024 130 G CA 0.143 45.209 45.100 -0.057 0.000 0.784 130 G HN 0.492 nan 8.290 nan 0.000 0.507 131 R N -0.138 120.278 120.500 -0.139 0.000 2.359 131 R HA 0.335 4.689 4.340 0.023 0.000 0.231 131 R C 1.857 178.084 176.300 -0.122 0.000 0.913 131 R CA 0.544 56.513 56.100 -0.218 0.000 1.075 131 R CB -0.180 29.743 30.300 -0.628 0.000 1.087 131 R HN 1.405 nan 8.270 nan 0.000 0.515 132 G N 1.584 110.345 108.800 -0.065 0.000 2.153 132 G HA2 -0.249 3.724 3.960 0.023 0.000 0.252 132 G HA3 -0.249 3.724 3.960 0.023 0.000 0.252 132 G C 0.936 175.793 174.900 -0.071 0.000 0.994 132 G CA 0.279 45.365 45.100 -0.023 0.000 0.698 132 G HN 0.230 nan 8.290 nan 0.000 0.521 133 I N 1.013 121.541 120.570 -0.070 0.000 2.113 133 I HA -0.093 4.090 4.170 0.023 0.000 0.238 133 I C 3.058 179.213 176.117 0.063 0.000 1.070 133 I CA 2.187 63.470 61.300 -0.029 0.000 1.332 133 I CB -1.775 36.240 38.000 0.025 0.000 1.044 133 I HN 0.260 nan 8.210 nan 0.000 0.402 134 G N 2.146 110.999 108.800 0.089 0.000 2.491 134 G HA2 -0.218 3.756 3.960 0.023 0.000 0.218 134 G HA3 -0.218 3.756 3.960 0.023 0.000 0.218 134 G C -0.438 174.529 174.900 0.112 0.000 1.180 134 G CA 0.880 46.057 45.100 0.128 0.000 0.774 134 G HN 0.303 nan 8.290 nan 0.000 0.562 135 P HA -0.051 nan 4.420 nan 0.000 0.216 135 P C 2.178 179.476 177.300 -0.004 0.000 1.150 135 P CA 1.985 65.147 63.100 0.104 0.000 0.837 135 P CB -0.148 31.644 31.700 0.153 0.000 0.786 136 A N -1.867 120.754 122.820 -0.333 0.000 1.930 136 A HA -0.208 4.126 4.320 0.023 0.000 0.217 136 A C 1.949 179.377 177.584 -0.260 0.000 1.175 136 A CA 1.391 53.054 52.037 -0.623 0.000 0.627 136 A CB -1.813 16.753 19.000 -0.723 0.000 0.815 136 A HN 0.135 nan 8.150 nan 0.000 0.443 137 Y N 0.372 120.630 120.300 -0.070 0.000 2.314 137 Y HA -0.094 4.471 4.550 0.024 0.000 0.293 137 Y C 2.408 178.329 175.900 0.035 0.000 1.129 137 Y CA 1.433 59.530 58.100 -0.005 0.000 1.201 137 Y CB -0.210 38.254 38.460 0.007 0.000 0.999 137 Y HN 0.467 nan 8.280 nan 0.000 0.541 138 E N -0.210 120.111 120.200 0.201 0.000 2.047 138 E HA -0.201 4.162 4.350 0.023 0.000 0.191 138 E C 1.527 178.232 176.600 0.175 0.000 0.987 138 E CA 1.362 57.871 56.400 0.182 0.000 0.799 138 E CB -0.150 29.668 29.700 0.197 0.000 0.752 138 E HN 0.383 nan 8.360 nan 0.000 0.449 139 D N 0.593 121.116 120.400 0.204 0.000 2.182 139 D HA -0.165 4.488 4.640 0.023 0.000 0.201 139 D C 1.742 178.125 176.300 0.138 0.000 0.986 139 D CA 0.993 55.127 54.000 0.224 0.000 0.847 139 D CB -0.077 40.945 40.800 0.370 0.000 0.942 139 D HN 0.078 nan 8.370 nan 0.000 0.467 140 K N 0.516 120.983 120.400 0.112 0.000 1.984 140 K HA -0.097 4.237 4.320 0.023 0.000 0.209 140 K C 1.953 178.610 176.600 0.094 0.000 1.046 140 K CA 0.966 57.309 56.287 0.094 0.000 0.934 140 K CB -0.250 32.307 32.500 0.096 0.000 0.717 140 K HN -0.075 nan 8.250 nan 0.000 0.438 141 V N 1.513 121.493 119.914 0.111 0.000 2.490 141 V HA -0.213 3.921 4.120 0.023 0.000 0.250 141 V C 2.308 178.438 176.094 0.060 0.000 1.061 141 V CA 1.970 64.322 62.300 0.086 0.000 1.064 141 V CB -0.523 31.356 31.823 0.094 0.000 0.670 141 V HN 0.544 nan 8.190 nan 0.000 0.461 142 A N -0.962 121.895 122.820 0.061 0.000 2.206 142 A HA -0.027 4.306 4.320 0.023 0.000 0.211 142 A C 1.426 179.011 177.584 0.003 0.000 1.158 142 A CA 0.612 52.664 52.037 0.024 0.000 0.761 142 A CB -0.358 18.652 19.000 0.017 0.000 0.801 142 A HN 0.594 nan 8.150 nan 0.000 0.473 143 R N -2.100 118.416 120.500 0.026 0.000 3.770 143 R HA -0.228 4.126 4.340 0.023 0.000 0.305 143 R C 1.013 177.314 176.300 0.002 0.000 1.184 143 R CA 1.308 57.419 56.100 0.018 0.000 0.823 143 R CB -1.867 28.436 30.300 0.006 0.000 1.285 143 R HN 0.847 nan 8.270 nan 0.000 0.499 144 R N -0.942 119.561 120.500 0.005 0.000 2.373 144 R HA 0.184 4.538 4.340 0.023 0.000 0.221 144 R C 0.850 177.183 176.300 0.055 0.000 0.893 144 R CA 0.398 56.487 56.100 -0.018 0.000 1.049 144 R CB 0.589 30.820 30.300 -0.115 0.000 1.119 144 R HN 0.091 nan 8.270 nan 0.000 0.535 145 G N 1.682 110.547 108.800 0.110 0.000 2.527 145 G HA2 0.395 4.369 3.960 0.023 0.000 0.248 145 G HA3 0.395 4.369 3.960 0.023 0.000 0.248 145 G C -0.503 174.485 174.900 0.147 0.000 1.231 145 G CA -0.673 44.531 45.100 0.174 0.000 0.838 145 G HN 0.044 nan 8.290 nan 0.000 0.570 146 L N 0.879 122.219 121.223 0.194 0.000 2.357 146 L HA 0.525 4.879 4.340 0.023 0.000 0.273 146 L C 0.837 177.822 176.870 0.193 0.000 1.080 146 L CA -0.521 54.440 54.840 0.202 0.000 0.803 146 L CB 1.124 43.339 42.059 0.260 0.000 1.174 146 L HN 0.494 nan 8.230 nan 0.000 0.443 147 R N 1.437 122.052 120.500 0.191 0.000 2.919 147 R HA 0.385 4.739 4.340 0.023 0.000 0.260 147 R C 0.736 177.139 176.300 0.172 0.000 1.067 147 R CA -0.999 55.189 56.100 0.147 0.000 1.003 147 R CB 1.446 31.813 30.300 0.111 0.000 1.192 147 R HN 0.279 nan 8.270 nan 0.000 0.488 148 V N 1.131 121.124 119.914 0.132 0.000 2.380 148 V HA -0.223 3.911 4.120 0.023 0.000 0.251 148 V C 2.217 178.455 176.094 0.239 0.000 1.063 148 V CA 2.553 64.934 62.300 0.136 0.000 1.055 148 V CB -0.803 31.089 31.823 0.115 0.000 0.657 148 V HN 1.111 nan 8.190 nan 0.000 0.455 149 G N -0.557 108.387 108.800 0.239 0.000 2.462 149 G HA2 -0.242 3.732 3.960 0.023 0.000 0.220 149 G HA3 -0.242 3.732 3.960 0.023 0.000 0.220 149 G C 1.202 176.311 174.900 0.349 0.000 1.121 149 G CA 0.908 46.171 45.100 0.271 0.000 0.758 149 G HN 0.524 nan 8.290 nan 0.000 0.559 150 D N 0.603 121.176 120.400 0.288 0.000 2.219 150 D HA -0.048 4.605 4.640 0.023 0.000 0.205 150 D C 2.530 179.012 176.300 0.304 0.000 0.970 150 D CA 0.338 54.542 54.000 0.339 0.000 0.851 150 D CB -0.090 40.981 40.800 0.452 0.000 0.943 150 D HN 0.333 nan 8.370 nan 0.000 0.488 151 L N -0.221 121.061 121.223 0.099 0.000 2.353 151 L HA -0.119 4.235 4.340 0.023 0.000 0.220 151 L C 2.040 178.833 176.870 -0.128 0.000 1.133 151 L CA 0.375 55.072 54.840 -0.238 0.000 0.798 151 L CB -0.464 41.389 42.059 -0.344 0.000 0.922 151 L HN -0.073 nan 8.230 nan 0.000 0.445 152 F N -0.357 119.575 119.950 -0.029 0.000 2.269 152 F HA -0.140 4.401 4.527 0.023 0.000 0.301 152 F C 1.296 177.103 175.800 0.012 0.000 1.082 152 F CA 1.051 59.047 58.000 -0.008 0.000 1.360 152 F CB -0.032 38.974 39.000 0.010 0.000 1.041 152 F HN 0.038 nan 8.300 nan 0.000 0.512 153 D N -0.217 120.303 120.400 0.199 0.000 2.408 153 D HA 0.121 4.775 4.640 0.023 0.000 0.261 153 D C 0.618 177.011 176.300 0.154 0.000 1.190 153 D CA -0.100 53.991 54.000 0.151 0.000 0.910 153 D CB 0.678 41.571 40.800 0.154 0.000 1.097 153 D HN 0.097 nan 8.370 nan 0.000 0.522 154 K N 1.310 121.766 120.400 0.093 0.000 2.211 154 K HA -0.126 4.208 4.320 0.023 0.000 0.204 154 K C 1.386 178.090 176.600 0.173 0.000 1.047 154 K CA 0.833 57.186 56.287 0.109 0.000 0.935 154 K CB 0.532 33.048 32.500 0.027 0.000 0.728 154 K HN 0.396 nan 8.250 nan 0.000 0.452 155 E N 0.231 120.509 120.200 0.131 0.000 2.015 155 E HA -0.139 4.225 4.350 0.023 0.000 0.191 155 E C 2.255 178.937 176.600 0.136 0.000 0.991 155 E CA 1.953 58.424 56.400 0.118 0.000 0.802 155 E CB -0.678 29.072 29.700 0.085 0.000 0.759 155 E HN 0.450 nan 8.360 nan 0.000 0.447 156 T N -0.718 113.919 114.554 0.137 0.000 2.962 156 T HA -0.103 4.261 4.350 0.023 0.000 0.270 156 T C 1.825 176.613 174.700 0.147 0.000 1.088 156 T CA 0.648 62.821 62.100 0.121 0.000 1.127 156 T CB -0.486 68.444 68.868 0.103 0.000 0.883 156 T HN 0.081 nan 8.240 nan 0.000 0.493 157 F N 2.547 122.542 119.950 0.075 0.000 2.186 157 F HA 0.234 4.773 4.527 0.020 0.000 0.299 157 F C 2.511 178.373 175.800 0.104 0.000 1.090 157 F CA 0.680 58.730 58.000 0.084 0.000 1.307 157 F CB -0.615 38.426 39.000 0.069 0.000 1.019 157 F HN 0.248 nan 8.300 nan 0.000 0.489 158 A N 0.074 122.998 122.820 0.173 0.000 1.969 158 A HA -0.136 4.198 4.320 0.023 0.000 0.218 158 A C 2.112 179.766 177.584 0.117 0.000 1.169 158 A CA 1.637 53.771 52.037 0.162 0.000 0.635 158 A CB -0.705 18.433 19.000 0.229 0.000 0.810 158 A HN 0.548 nan 8.150 nan 0.000 0.445 159 E N 0.118 120.353 120.200 0.058 0.000 2.028 159 E HA -0.173 4.191 4.350 0.023 0.000 0.191 159 E C 2.021 178.600 176.600 -0.035 0.000 0.988 159 E CA 1.288 57.697 56.400 0.016 0.000 0.799 159 E CB -0.191 29.520 29.700 0.020 0.000 0.755 159 E HN 0.563 nan 8.360 nan 0.000 0.447 160 K N 0.663 121.020 120.400 -0.072 0.000 2.026 160 K HA -0.166 4.168 4.320 0.023 0.000 0.208 160 K C 2.317 178.830 176.600 -0.145 0.000 1.048 160 K CA 0.930 57.152 56.287 -0.108 0.000 0.929 160 K CB -0.281 32.150 32.500 -0.114 0.000 0.713 160 K HN 0.033 nan 8.250 nan 0.000 0.439 161 L N 1.981 123.052 121.223 -0.253 0.000 2.083 161 L HA -0.192 4.162 4.340 0.023 0.000 0.209 161 L C 2.251 179.154 176.870 0.055 0.000 1.083 161 L CA 1.814 56.560 54.840 -0.156 0.000 0.752 161 L CB -0.376 41.510 42.059 -0.289 0.000 0.899 161 L HN -0.048 nan 8.230 nan 0.000 0.433 162 K N 0.250 120.706 120.400 0.094 0.000 2.009 162 K HA -0.209 4.125 4.320 0.023 0.000 0.210 162 K C 1.932 178.449 176.600 -0.139 0.000 1.049 162 K CA 2.150 58.349 56.287 -0.148 0.000 0.929 162 K CB -0.302 32.026 32.500 -0.285 0.000 0.714 162 K HN 0.562 nan 8.250 nan 0.000 0.440 163 E N -0.429 119.708 120.200 -0.104 0.000 2.038 163 E HA -0.185 4.178 4.350 0.023 0.000 0.195 163 E C 1.995 178.536 176.600 -0.099 0.000 1.000 163 E CA 1.704 58.045 56.400 -0.097 0.000 0.803 163 E CB -0.218 29.430 29.700 -0.088 0.000 0.750 163 E HN 0.073 nan 8.360 nan 0.000 0.448 164 V N 1.457 121.307 119.914 -0.108 0.000 2.287 164 V HA -0.309 3.825 4.120 0.023 0.000 0.248 164 V C 2.360 178.340 176.094 -0.189 0.000 1.053 164 V CA 1.889 64.107 62.300 -0.137 0.000 1.027 164 V CB -0.477 31.304 31.823 -0.070 0.000 0.646 164 V HN 0.327 nan 8.190 nan 0.000 0.447 165 M N -0.550 118.919 119.600 -0.218 0.000 2.229 165 M HA -0.190 4.304 4.480 0.023 0.000 0.264 165 M C 2.283 178.529 176.300 -0.090 0.000 1.063 165 M CA 1.819 56.976 55.300 -0.238 0.000 1.114 165 M CB -0.557 31.981 32.600 -0.102 0.000 1.387 165 M HN 0.485 nan 8.290 nan 0.000 0.420 166 E N 0.281 120.439 120.200 -0.071 0.000 2.058 166 E HA -0.266 4.098 4.350 0.023 0.000 0.194 166 E C 1.944 178.553 176.600 0.014 0.000 0.997 166 E CA 1.580 57.962 56.400 -0.030 0.000 0.801 166 E CB -0.234 29.435 29.700 -0.052 0.000 0.746 166 E HN 0.534 nan 8.360 nan 0.000 0.450 167 Y N 0.941 121.145 120.300 -0.161 0.000 2.145 167 Y HA -0.261 4.302 4.550 0.022 0.000 0.286 167 Y C 2.313 178.145 175.900 -0.114 0.000 1.145 167 Y CA 2.298 60.278 58.100 -0.200 0.000 1.148 167 Y CB -0.352 37.895 38.460 -0.355 0.000 0.981 167 Y HN 0.202 nan 8.280 nan 0.000 0.507 168 H N -0.419 118.632 119.070 -0.031 0.000 2.428 168 H HA -0.085 4.484 4.556 0.021 0.000 0.296 168 H C 1.895 177.209 175.328 -0.024 0.000 1.062 168 H CA 1.305 57.309 56.048 -0.073 0.000 1.350 168 H CB -0.290 29.424 29.762 -0.079 0.000 1.403 168 H HN 0.399 nan 8.280 nan 0.000 0.533 169 N N 0.691 119.450 118.700 0.098 0.000 2.142 169 N HA -0.134 4.620 4.740 0.023 0.000 0.186 169 N C 1.877 177.437 175.510 0.084 0.000 1.023 169 N CA 0.519 53.620 53.050 0.086 0.000 0.852 169 N CB -0.662 37.861 38.487 0.060 0.000 0.998 169 N HN 0.221 nan 8.380 nan 0.000 0.424 170 F N 2.012 121.927 119.950 -0.058 0.000 2.091 170 F HA -0.230 4.309 4.527 0.021 0.000 0.299 170 F C 2.588 178.363 175.800 -0.042 0.000 1.103 170 F CA 1.760 59.721 58.000 -0.066 0.000 1.228 170 F CB -0.329 38.600 39.000 -0.118 0.000 0.984 170 F HN 0.085 nan 8.300 nan 0.000 0.477 171 Q N 0.129 120.028 119.800 0.166 0.000 2.172 171 Q HA -0.129 4.225 4.340 0.023 0.000 0.200 171 Q C 2.286 178.426 176.000 0.233 0.000 0.964 171 Q CA 1.391 57.280 55.803 0.143 0.000 0.855 171 Q CB -0.144 28.663 28.738 0.115 0.000 0.918 171 Q HN 0.580 nan 8.270 nan 0.000 0.444 172 L N -0.463 120.894 121.223 0.223 0.000 2.017 172 L HA -0.190 4.163 4.340 0.023 0.000 0.208 172 L C 2.284 179.237 176.870 0.138 0.000 1.073 172 L CA 0.952 55.938 54.840 0.243 0.000 0.745 172 L CB -0.284 41.861 42.059 0.143 0.000 0.894 172 L HN 0.152 nan 8.230 nan 0.000 0.432 173 V N -0.305 119.620 119.914 0.018 0.000 2.256 173 V HA -0.203 3.931 4.120 0.023 0.000 0.240 173 V C 2.165 178.183 176.094 -0.126 0.000 1.036 173 V CA 1.722 63.991 62.300 -0.052 0.000 1.008 173 V CB -0.644 31.128 31.823 -0.084 0.000 0.648 173 V HN 0.444 nan 8.190 nan 0.000 0.453 174 N N -0.666 117.864 118.700 -0.284 0.000 2.080 174 N HA -0.179 4.575 4.740 0.023 0.000 0.189 174 N C 1.871 177.259 175.510 -0.204 0.000 1.036 174 N CA 2.022 54.858 53.050 -0.357 0.000 0.846 174 N CB -0.391 37.603 38.487 -0.822 0.000 1.015 174 N HN 0.592 nan 8.380 nan 0.000 0.423 175 Y N 0.359 120.484 120.300 -0.291 0.000 2.201 175 Y HA -0.078 4.485 4.550 0.022 0.000 0.292 175 Y C 1.540 177.243 175.900 -0.329 0.000 1.119 175 Y CA 1.282 59.186 58.100 -0.327 0.000 1.127 175 Y CB -0.410 37.781 38.460 -0.449 0.000 1.019 175 Y HN -0.026 nan 8.280 nan 0.000 0.514 176 Y N 0.436 120.737 120.300 0.001 0.000 2.529 176 Y HA 0.116 4.679 4.550 0.022 0.000 0.290 176 Y C 0.867 176.718 175.900 -0.082 0.000 1.177 176 Y CA 0.332 58.398 58.100 -0.057 0.000 1.305 176 Y CB -0.258 38.242 38.460 0.067 0.000 1.047 176 Y HN -0.026 nan 8.280 nan 0.000 0.522 177 K N -0.716 119.693 120.400 0.015 0.000 3.016 177 K HA -0.212 4.122 4.320 0.023 0.000 0.262 177 K C 0.043 176.656 176.600 0.022 0.000 1.043 177 K CA 0.622 56.900 56.287 -0.014 0.000 0.761 177 K CB -1.536 30.936 32.500 -0.047 0.000 1.230 177 K HN 0.354 nan 8.250 nan 0.000 0.485 178 A N 0.417 123.274 122.820 0.062 0.000 2.263 178 A HA 0.536 4.869 4.320 0.023 0.000 0.318 178 A C -0.291 177.314 177.584 0.034 0.000 1.111 178 A CA -0.548 51.519 52.037 0.049 0.000 0.901 178 A CB 0.685 19.722 19.000 0.062 0.000 1.280 178 A HN 0.308 nan 8.150 nan 0.000 0.503 179 E N 0.448 120.664 120.200 0.028 0.000 2.344 179 E HA 0.443 4.806 4.350 0.023 0.000 0.270 179 E C 0.245 176.868 176.600 0.038 0.000 1.021 179 E CA -0.298 56.117 56.400 0.026 0.000 0.887 179 E CB 0.724 30.437 29.700 0.021 0.000 0.997 179 E HN 0.765 nan 8.360 nan 0.000 0.429 180 A N 3.618 126.460 122.820 0.037 0.000 2.406 180 A HA 0.256 4.590 4.320 0.023 0.000 0.243 180 A C -0.337 177.286 177.584 0.064 0.000 1.082 180 A CA -0.524 51.543 52.037 0.051 0.000 0.786 180 A CB 0.738 19.763 19.000 0.042 0.000 1.029 180 A HN 0.488 nan 8.150 nan 0.000 0.495 181 V N 2.157 122.123 119.914 0.087 0.000 2.407 181 V HA 0.173 4.307 4.120 0.023 0.000 0.278 181 V C 0.016 176.180 176.094 0.118 0.000 1.037 181 V CA -0.472 61.893 62.300 0.107 0.000 0.900 181 V CB 1.274 33.194 31.823 0.160 0.000 0.983 181 V HN 0.941 nan 8.190 nan 0.000 0.459 182 D N 2.511 122.973 120.400 0.103 0.000 2.358 182 D HA 0.030 4.684 4.640 0.023 0.000 0.258 182 D C 0.667 177.057 176.300 0.151 0.000 1.223 182 D CA 0.096 54.166 54.000 0.116 0.000 0.886 182 D CB 0.547 41.395 40.800 0.081 0.000 1.120 182 D HN 0.563 nan 8.370 nan 0.000 0.482 183 Y N 3.642 123.973 120.300 0.051 0.000 2.165 183 Y HA -0.257 4.299 4.550 0.009 0.000 0.286 183 Y C 1.946 177.884 175.900 0.063 0.000 1.155 183 Y CA 1.835 59.968 58.100 0.055 0.000 1.164 183 Y CB -0.015 38.462 38.460 0.029 0.000 0.978 183 Y HN 0.485 nan 8.280 nan 0.000 0.513 184 Q N 0.714 120.531 119.800 0.027 0.000 2.119 184 Q HA -0.146 4.207 4.340 0.023 0.000 0.201 184 Q C 2.184 178.141 176.000 -0.072 0.000 0.972 184 Q CA 1.887 57.649 55.803 -0.068 0.000 0.847 184 Q CB -0.249 28.523 28.738 0.057 0.000 0.903 184 Q HN 0.353 nan 8.270 nan 0.000 0.433 185 K N -0.694 119.697 120.400 -0.015 0.000 2.026 185 K HA -0.082 4.252 4.320 0.023 0.000 0.208 185 K C 1.768 178.354 176.600 -0.023 0.000 1.048 185 K CA 1.719 58.002 56.287 -0.007 0.000 0.929 185 K CB -0.707 31.804 32.500 0.018 0.000 0.713 185 K HN 0.131 nan 8.250 nan 0.000 0.439 186 V N 1.096 120.998 119.914 -0.020 0.000 2.295 186 V HA -0.214 3.920 4.120 0.023 0.000 0.246 186 V C 2.352 178.427 176.094 -0.032 0.000 1.049 186 V CA 1.815 64.115 62.300 -0.000 0.000 1.024 186 V CB -0.595 31.270 31.823 0.070 0.000 0.648 186 V HN 0.381 nan 8.190 nan 0.000 0.447 187 L N 0.289 121.412 121.223 -0.166 0.000 2.042 187 L HA -0.186 4.168 4.340 0.023 0.000 0.210 187 L C 2.071 178.906 176.870 -0.058 0.000 1.076 187 L CA 2.125 56.875 54.840 -0.149 0.000 0.749 187 L CB -0.789 41.014 42.059 -0.426 0.000 0.893 187 L HN 0.310 nan 8.230 nan 0.000 0.432 188 D N -0.409 119.950 120.400 -0.067 0.000 2.084 188 D HA -0.160 4.494 4.640 0.023 0.000 0.196 188 D C 1.809 178.088 176.300 -0.036 0.000 0.985 188 D CA 1.408 55.384 54.000 -0.041 0.000 0.826 188 D CB -0.278 40.503 40.800 -0.031 0.000 0.978 188 D HN 0.370 nan 8.370 nan 0.000 0.456 189 D N 0.151 120.533 120.400 -0.031 0.000 2.106 189 D HA -0.118 4.535 4.640 0.023 0.000 0.191 189 D C 2.037 178.312 176.300 -0.042 0.000 0.997 189 D CA 1.338 55.319 54.000 -0.031 0.000 0.834 189 D CB -0.627 40.159 40.800 -0.022 0.000 0.956 189 D HN 0.146 nan 8.370 nan 0.000 0.448 190 T N 0.551 115.087 114.554 -0.031 0.000 2.708 190 T HA -0.155 4.209 4.350 0.023 0.000 0.266 190 T C 1.864 176.486 174.700 -0.129 0.000 1.037 190 T CA 1.067 63.131 62.100 -0.061 0.000 1.146 190 T CB -0.184 68.689 68.868 0.008 0.000 0.865 190 T HN -0.005 nan 8.240 nan 0.000 0.435 191 M N 1.224 120.759 119.600 -0.108 0.000 2.374 191 M HA 0.210 4.704 4.480 0.023 0.000 0.264 191 M C 2.081 178.318 176.300 -0.105 0.000 1.067 191 M CA 0.405 55.627 55.300 -0.129 0.000 1.103 191 M CB -0.495 32.060 32.600 -0.074 0.000 1.402 191 M HN 0.228 nan 8.290 nan 0.000 0.444 192 A N -0.955 121.817 122.820 -0.080 0.000 2.239 192 A HA 0.164 4.498 4.320 0.023 0.000 0.209 192 A C 1.434 178.973 177.584 -0.075 0.000 1.171 192 A CA 1.230 53.227 52.037 -0.066 0.000 0.768 192 A CB -0.673 18.298 19.000 -0.049 0.000 0.790 192 A HN 0.538 nan 8.150 nan 0.000 0.478 193 V N -6.265 113.590 119.914 -0.098 0.000 3.432 193 V HA 0.503 4.637 4.120 0.023 0.000 0.290 193 V C 1.604 177.618 176.094 -0.133 0.000 1.591 193 V CA 0.505 62.745 62.300 -0.100 0.000 1.069 193 V CB -0.719 31.052 31.823 -0.086 0.000 0.892 193 V HN 0.299 nan 8.190 nan 0.000 0.436 194 A N 1.402 124.119 122.820 -0.172 0.000 1.892 194 A HA -0.235 4.098 4.320 0.023 0.000 0.218 194 A C 1.832 179.277 177.584 -0.231 0.000 1.188 194 A CA 2.592 54.489 52.037 -0.233 0.000 0.631 194 A CB -0.746 18.084 19.000 -0.283 0.000 0.822 194 A HN 0.612 nan 8.150 nan 0.000 0.447 195 D N -0.283 120.005 120.400 -0.187 0.000 2.219 195 D HA -0.085 4.569 4.640 0.023 0.000 0.205 195 D C 1.863 178.078 176.300 -0.141 0.000 0.970 195 D CA 1.148 55.044 54.000 -0.174 0.000 0.851 195 D CB -0.224 40.501 40.800 -0.125 0.000 0.943 195 D HN 0.584 nan 8.370 nan 0.000 0.488 196 I N 0.712 121.212 120.570 -0.117 0.000 2.286 196 I HA -0.179 4.005 4.170 0.023 0.000 0.245 196 I C 2.475 178.539 176.117 -0.087 0.000 1.104 196 I CA 0.550 61.798 61.300 -0.086 0.000 1.397 196 I CB -0.122 37.836 38.000 -0.070 0.000 1.072 196 I HN -0.059 nan 8.210 nan 0.000 0.417 197 L N 0.470 121.628 121.223 -0.109 0.000 2.027 197 L HA -0.166 4.188 4.340 0.023 0.000 0.206 197 L C 2.865 179.674 176.870 -0.101 0.000 1.074 197 L CA 2.034 56.818 54.840 -0.093 0.000 0.745 197 L CB -1.358 40.639 42.059 -0.104 0.000 0.898 197 L HN 0.407 nan 8.230 nan 0.000 0.433 198 T N -3.098 111.329 114.554 -0.212 0.000 2.962 198 T HA -0.124 4.239 4.350 0.023 0.000 0.270 198 T C 1.988 176.613 174.700 -0.124 0.000 1.088 198 T CA 1.121 63.035 62.100 -0.310 0.000 1.127 198 T CB -0.416 67.907 68.868 -0.909 0.000 0.883 198 T HN 0.431 nan 8.240 nan 0.000 0.493 199 S N 1.170 116.810 115.700 -0.099 0.000 2.453 199 S HA 0.107 4.591 4.470 0.023 0.000 0.231 199 S C 1.880 176.485 174.600 0.008 0.000 1.005 199 S CA 0.417 58.597 58.200 -0.034 0.000 0.949 199 S CB -0.680 62.494 63.200 -0.043 0.000 0.774 199 S HN 0.536 nan 8.310 nan 0.000 0.510 200 M N 1.522 121.128 119.600 0.009 0.000 2.495 200 M HA 0.264 4.757 4.480 0.023 0.000 0.237 200 M C -0.261 176.075 176.300 0.059 0.000 1.131 200 M CA -0.096 55.221 55.300 0.029 0.000 1.032 200 M CB 0.451 33.060 32.600 0.016 0.000 1.513 200 M HN 0.078 nan 8.290 nan 0.000 0.488 201 V N 1.123 121.095 119.914 0.096 0.000 2.655 201 V HA 0.160 4.294 4.120 0.023 0.000 0.300 201 V C 0.003 176.157 176.094 0.101 0.000 1.044 201 V CA -0.044 62.336 62.300 0.133 0.000 1.095 201 V CB 1.445 33.431 31.823 0.271 0.000 0.952 201 V HN 0.085 nan 8.190 nan 0.000 0.485 202 V N 3.601 123.559 119.914 0.073 0.000 3.087 202 V HA 0.421 4.555 4.120 0.023 0.000 0.306 202 V C -0.942 175.171 176.094 0.031 0.000 1.187 202 V CA -0.785 61.544 62.300 0.048 0.000 0.999 202 V CB 2.461 34.309 31.823 0.042 0.000 1.049 202 V HN 0.925 nan 8.190 nan 0.000 0.431 203 D N 3.616 124.025 120.400 0.015 0.000 2.455 203 D HA 0.146 4.800 4.640 0.023 0.000 0.234 203 D C 1.116 177.418 176.300 0.004 0.000 1.224 203 D CA 0.359 54.362 54.000 0.006 0.000 0.999 203 D CB 1.055 41.854 40.800 -0.002 0.000 1.072 203 D HN 0.330 nan 8.370 nan 0.000 0.514 204 V N 3.114 123.036 119.914 0.014 0.000 2.282 204 V HA -0.267 3.867 4.120 0.023 0.000 0.249 204 V C 2.542 178.640 176.094 0.006 0.000 1.057 204 V CA 1.979 64.284 62.300 0.008 0.000 1.032 204 V CB -0.663 31.184 31.823 0.040 0.000 0.645 204 V HN 0.538 nan 8.190 nan 0.000 0.447 205 S N -0.404 115.312 115.700 0.026 0.000 2.353 205 S HA -0.303 4.181 4.470 0.023 0.000 0.222 205 S C 1.876 176.487 174.600 0.018 0.000 1.035 205 S CA 2.295 60.515 58.200 0.034 0.000 1.025 205 S CB -0.469 62.753 63.200 0.036 0.000 0.902 205 S HN 0.757 nan 8.310 nan 0.000 0.440 206 D N 0.059 120.463 120.400 0.006 0.000 2.117 206 D HA -0.079 4.575 4.640 0.023 0.000 0.198 206 D C 1.959 178.246 176.300 -0.023 0.000 0.982 206 D CA 1.005 55.004 54.000 -0.001 0.000 0.828 206 D CB -0.345 40.455 40.800 -0.001 0.000 0.967 206 D HN 0.342 nan 8.370 nan 0.000 0.464 207 L N 0.318 121.514 121.223 -0.045 0.000 2.012 207 L HA -0.104 4.250 4.340 0.023 0.000 0.210 207 L C 2.105 178.884 176.870 -0.152 0.000 1.073 207 L CA 1.612 56.392 54.840 -0.101 0.000 0.748 207 L CB -0.637 41.339 42.059 -0.137 0.000 0.891 207 L HN 0.186 nan 8.230 nan 0.000 0.431 208 L N -0.581 120.568 121.223 -0.124 0.000 2.131 208 L HA -0.215 4.139 4.340 0.023 0.000 0.210 208 L C 2.227 179.080 176.870 -0.028 0.000 1.092 208 L CA 1.535 56.323 54.840 -0.087 0.000 0.759 208 L CB -0.741 41.338 42.059 0.033 0.000 0.903 208 L HN 0.397 nan 8.230 nan 0.000 0.435 209 D N -0.459 119.932 120.400 -0.014 0.000 2.183 209 D HA -0.173 4.481 4.640 0.023 0.000 0.203 209 D C 2.235 178.509 176.300 -0.044 0.000 0.969 209 D CA 1.079 55.069 54.000 -0.018 0.000 0.842 209 D CB 0.193 41.001 40.800 0.012 0.000 0.957 209 D HN 0.300 nan 8.370 nan 0.000 0.484 210 Q N -0.299 119.480 119.800 -0.036 0.000 2.083 210 Q HA 0.013 4.367 4.340 0.023 0.000 0.198 210 Q C 2.260 178.254 176.000 -0.009 0.000 0.969 210 Q CA 1.173 56.962 55.803 -0.023 0.000 0.838 210 Q CB -0.110 28.620 28.738 -0.013 0.000 0.900 210 Q HN 0.317 nan 8.270 nan 0.000 0.436 211 A N 1.456 124.267 122.820 -0.014 0.000 1.933 211 A HA -0.201 4.133 4.320 0.023 0.000 0.218 211 A C 2.100 179.711 177.584 0.045 0.000 1.175 211 A CA 1.170 53.239 52.037 0.053 0.000 0.628 211 A CB -0.461 18.556 19.000 0.028 0.000 0.814 211 A HN 0.124 nan 8.150 nan 0.000 0.444 212 R N -0.135 120.358 120.500 -0.012 0.000 2.073 212 R HA -0.156 4.197 4.340 0.023 0.000 0.234 212 R C 2.200 178.451 176.300 -0.082 0.000 1.134 212 R CA 2.066 58.125 56.100 -0.069 0.000 0.952 212 R CB -0.456 29.716 30.300 -0.213 0.000 0.850 212 R HN 0.751 nan 8.270 nan 0.000 0.433 213 Q N -0.551 119.202 119.800 -0.078 0.000 2.224 213 Q HA -0.085 4.269 4.340 0.023 0.000 0.203 213 Q C 1.986 177.976 176.000 -0.016 0.000 0.970 213 Q CA 1.083 56.852 55.803 -0.057 0.000 0.865 213 Q CB 0.030 28.739 28.738 -0.048 0.000 0.922 213 Q HN 0.289 nan 8.270 nan 0.000 0.445 214 R N -0.629 119.875 120.500 0.007 0.000 2.276 214 R HA 0.054 4.408 4.340 0.023 0.000 0.196 214 R C 0.921 177.244 176.300 0.037 0.000 0.961 214 R CA 0.581 56.694 56.100 0.022 0.000 1.024 214 R CB 0.395 30.715 30.300 0.034 0.000 0.940 214 R HN 0.341 nan 8.270 nan 0.000 0.480 215 G N 2.036 110.870 108.800 0.057 0.000 2.147 215 G HA2 -0.216 3.758 3.960 0.023 0.000 0.244 215 G HA3 -0.216 3.758 3.960 0.023 0.000 0.244 215 G C -0.471 174.535 174.900 0.178 0.000 1.005 215 G CA 0.015 45.180 45.100 0.108 0.000 0.713 215 G HN 0.252 nan 8.290 nan 0.000 0.515 216 D N -0.372 120.126 120.400 0.162 0.000 2.382 216 D HA 0.388 5.042 4.640 0.023 0.000 0.240 216 D C 0.650 177.175 176.300 0.377 0.000 1.146 216 D CA 0.125 54.236 54.000 0.184 0.000 0.897 216 D CB 0.321 41.249 40.800 0.214 0.000 1.197 216 D HN -0.035 nan 8.370 nan 0.000 0.432 217 F N 0.764 120.679 119.950 -0.058 0.000 2.420 217 F HA 0.231 4.772 4.527 0.023 0.000 0.352 217 F C 0.520 176.362 175.800 0.069 0.000 1.108 217 F CA -0.816 57.128 58.000 -0.094 0.000 1.162 217 F CB 0.673 39.313 39.000 -0.600 0.000 1.118 217 F HN -0.147 nan 8.300 nan 0.000 0.510 218 V N 5.522 125.651 119.914 0.358 0.000 2.656 218 V HA 0.479 4.613 4.120 0.023 0.000 0.307 218 V C -0.320 175.886 176.094 0.186 0.000 1.051 218 V CA -0.896 61.535 62.300 0.218 0.000 0.893 218 V CB 2.090 33.971 31.823 0.096 0.000 0.999 218 V HN 0.766 nan 8.190 nan 0.000 0.426 219 M N 4.551 124.175 119.600 0.040 0.000 2.383 219 M HA 0.688 5.182 4.480 0.023 0.000 0.325 219 M C -1.979 174.213 176.300 -0.179 0.000 1.092 219 M CA -0.283 55.050 55.300 0.055 0.000 0.961 219 M CB 1.614 34.323 32.600 0.180 0.000 1.672 219 M HN 0.517 nan 8.290 nan 0.000 0.438 220 F N 2.720 122.780 119.950 0.183 0.000 2.411 220 F HA 0.389 4.929 4.527 0.023 0.000 0.352 220 F C 0.117 176.114 175.800 0.329 0.000 1.123 220 F CA -0.491 57.667 58.000 0.264 0.000 1.044 220 F CB 1.226 40.310 39.000 0.140 0.000 1.135 220 F HN 0.513 nan 8.300 nan 0.000 0.461 221 E N 2.690 123.152 120.200 0.438 0.000 2.109 221 E HA 0.486 4.850 4.350 0.023 0.000 0.278 221 E C 0.038 176.767 176.600 0.215 0.000 0.954 221 E CA -0.538 56.041 56.400 0.298 0.000 0.779 221 E CB 1.029 30.853 29.700 0.206 0.000 1.093 221 E HN 0.822 nan 8.360 nan 0.000 0.401 222 G N 2.602 111.529 108.800 0.211 0.000 2.507 222 G HA2 0.548 4.522 3.960 0.023 0.000 0.271 222 G HA3 0.548 4.522 3.960 0.023 0.000 0.271 222 G C -0.817 174.116 174.900 0.055 0.000 1.189 222 G CA -0.180 44.923 45.100 0.006 0.000 0.859 222 G HN 0.597 nan 8.290 nan 0.000 0.542 223 A N 0.233 123.036 122.820 -0.028 0.000 2.356 223 A HA 0.801 5.135 4.320 0.023 0.000 0.323 223 A C 0.156 177.789 177.584 0.082 0.000 1.119 223 A CA -0.224 51.877 52.037 0.105 0.000 0.790 223 A CB 1.258 20.267 19.000 0.016 0.000 1.273 223 A HN 0.901 nan 8.150 nan 0.000 0.452 224 Q N -1.252 118.621 119.800 0.121 0.000 1.113 224 Q HA -0.058 4.296 4.340 0.023 0.000 0.352 224 Q C 0.289 176.326 176.000 0.060 0.000 1.021 224 Q CA 2.211 58.065 55.803 0.086 0.000 0.584 224 Q CB -1.470 27.308 28.738 0.068 0.000 4.825 224 Q HN 2.049 nan 8.270 nan 0.000 0.491 225 G N -2.738 106.089 108.800 0.046 0.000 2.695 225 G HA2 0.516 4.489 3.960 0.023 0.000 0.290 225 G HA3 0.516 4.489 3.960 0.023 0.000 0.290 225 G C 0.182 175.070 174.900 -0.020 0.000 1.410 225 G CA 0.069 45.170 45.100 0.002 0.000 0.844 225 G HN 0.414 nan 8.290 nan 0.000 0.478 226 T N 0.773 115.292 114.554 -0.058 0.000 2.665 226 T HA -0.156 4.207 4.350 0.023 0.000 0.268 226 T C 2.303 176.968 174.700 -0.058 0.000 1.035 226 T CA 1.347 63.418 62.100 -0.049 0.000 1.151 226 T CB -0.339 68.487 68.868 -0.069 0.000 0.862 226 T HN 0.254 nan 8.240 nan 0.000 0.438 227 L N 0.497 121.599 121.223 -0.201 0.000 2.633 227 L HA 0.115 4.469 4.340 0.023 0.000 0.235 227 L C 1.595 178.487 176.870 0.038 0.000 1.163 227 L CA 0.501 55.247 54.840 -0.157 0.000 0.859 227 L CB -0.341 41.396 42.059 -0.538 0.000 0.973 227 L HN 0.285 nan 8.230 nan 0.000 0.451 228 L N -1.145 120.112 121.223 0.056 0.000 2.640 228 L HA 0.120 4.473 4.340 0.023 0.000 0.230 228 L C 0.411 177.330 176.870 0.082 0.000 1.123 228 L CA -0.298 54.606 54.840 0.107 0.000 0.900 228 L CB -0.047 42.077 42.059 0.108 0.000 1.146 228 L HN 0.111 nan 8.230 nan 0.000 0.484 229 D N 0.424 120.874 120.400 0.083 0.000 2.488 229 D HA -0.094 4.559 4.640 0.023 0.000 0.238 229 D C 1.232 177.578 176.300 0.077 0.000 1.138 229 D CA 0.082 54.133 54.000 0.085 0.000 0.873 229 D CB 1.041 41.925 40.800 0.140 0.000 1.183 229 D HN 0.001 nan 8.370 nan 0.000 0.458 230 I N 2.949 123.539 120.570 0.033 0.000 2.361 230 I HA -0.189 3.995 4.170 0.023 0.000 0.251 230 I C 1.212 177.338 176.117 0.015 0.000 1.133 230 I CA 1.655 62.983 61.300 0.047 0.000 1.413 230 I CB -0.058 37.927 38.000 -0.024 0.000 1.073 230 I HN 0.528 nan 8.210 nan 0.000 0.424 231 D N -1.210 119.125 120.400 -0.108 0.000 2.290 231 D HA -0.013 4.641 4.640 0.023 0.000 0.224 231 D C 1.569 177.663 176.300 -0.344 0.000 0.967 231 D CA 0.828 54.631 54.000 -0.328 0.000 0.893 231 D CB -0.058 40.376 40.800 -0.612 0.000 1.037 231 D HN 0.468 nan 8.370 nan 0.000 0.477 232 H N 0.256 119.352 119.070 0.043 0.000 2.575 232 H HA 0.248 4.818 4.556 0.023 0.000 0.267 232 H C 1.255 176.653 175.328 0.115 0.000 0.966 232 H CA 0.095 56.183 56.048 0.066 0.000 1.165 232 H CB 0.587 30.373 29.762 0.040 0.000 1.433 232 H HN -0.005 nan 8.280 nan 0.000 0.544 233 G N 0.863 109.782 108.800 0.198 0.000 2.563 233 G HA2 0.115 4.089 3.960 0.023 0.000 0.283 233 G HA3 0.115 4.089 3.960 0.023 0.000 0.283 233 G C 0.415 175.457 174.900 0.237 0.000 1.309 233 G CA -0.244 44.974 45.100 0.196 0.000 1.022 233 G HN 0.246 nan 8.290 nan 0.000 0.501 234 T N -1.715 112.956 114.554 0.194 0.000 4.647 234 T HA 0.089 4.453 4.350 0.023 0.000 0.224 234 T C 0.190 175.009 174.700 0.198 0.000 0.928 234 T CA -0.445 61.747 62.100 0.154 0.000 0.969 234 T CB -1.015 67.797 68.868 -0.094 0.000 1.425 234 T HN 0.315 nan 8.240 nan 0.000 1.045 235 Y N 3.766 124.120 120.300 0.089 0.000 2.811 235 Y HA 0.130 4.694 4.550 0.023 0.000 0.334 235 Y C -1.261 174.631 175.900 -0.012 0.000 1.247 235 Y CA -1.457 56.655 58.100 0.021 0.000 1.526 235 Y CB 0.941 39.413 38.460 0.019 0.000 1.284 235 Y HN 0.299 nan 8.280 nan 0.000 0.586 236 P HA -0.015 nan 4.420 nan 0.000 0.262 236 P C -0.968 175.916 177.300 -0.693 0.000 1.304 236 P CA 0.506 62.948 63.100 -1.098 0.000 0.859 236 P CB -0.072 30.970 31.700 -1.096 0.000 1.310 237 Y N 1.657 121.856 120.300 -0.168 0.000 2.735 237 Y HA 0.236 4.800 4.550 0.023 0.000 0.354 237 Y C 1.221 177.087 175.900 -0.056 0.000 1.288 237 Y CA -0.423 57.612 58.100 -0.107 0.000 1.836 237 Y CB -0.463 37.936 38.460 -0.101 0.000 1.920 237 Y HN -0.114 nan 8.280 nan 0.000 0.438 238 V N -2.961 116.955 119.914 0.004 0.000 3.182 238 V HA 0.649 4.782 4.120 0.023 0.000 0.308 238 V C -0.246 175.856 176.094 0.014 0.000 1.240 238 V CA -1.075 61.252 62.300 0.045 0.000 1.063 238 V CB 1.830 33.697 31.823 0.074 0.000 1.076 238 V HN 0.134 nan 8.190 nan 0.000 0.446 239 T N -0.257 114.313 114.554 0.027 0.000 2.918 239 T HA 0.376 4.740 4.350 0.023 0.000 0.283 239 T C 0.876 175.557 174.700 -0.032 0.000 1.001 239 T CA 0.336 62.441 62.100 0.008 0.000 1.041 239 T CB 1.356 70.237 68.868 0.022 0.000 1.028 239 T HN 0.910 nan 8.240 nan 0.000 0.511 240 S N 2.048 117.711 115.700 -0.061 0.000 2.786 240 S HA 0.152 4.636 4.470 0.023 0.000 0.223 240 S C 0.548 174.843 174.600 -0.508 0.000 0.956 240 S CA -0.280 57.819 58.200 -0.169 0.000 0.961 240 S CB -0.442 62.734 63.200 -0.040 0.000 0.784 240 S HN 0.776 nan 8.310 nan 0.000 0.519 241 S N 0.598 116.056 115.700 -0.403 0.000 2.634 241 S HA 0.496 4.980 4.470 0.023 0.000 0.296 241 S C -0.942 173.568 174.600 -0.151 0.000 1.104 241 S CA -1.141 56.785 58.200 -0.458 0.000 0.920 241 S CB 0.780 63.753 63.200 -0.379 0.000 1.111 241 S HN 0.179 nan 8.310 nan 0.000 0.493 242 N N 1.305 119.960 118.700 -0.075 0.000 2.401 242 N HA 0.273 5.027 4.740 0.023 0.000 0.255 242 N C 0.935 176.499 175.510 0.090 0.000 1.110 242 N CA -0.036 53.031 53.050 0.028 0.000 0.949 242 N CB 1.085 39.603 38.487 0.053 0.000 1.110 242 N HN 0.801 nan 8.380 nan 0.000 0.490 243 T N -2.322 112.285 114.554 0.089 0.000 3.081 243 T HA -0.025 4.339 4.350 0.023 0.000 0.250 243 T C 1.013 175.799 174.700 0.144 0.000 1.100 243 T CA -0.152 62.015 62.100 0.110 0.000 1.038 243 T CB -0.299 68.610 68.868 0.068 0.000 0.962 243 T HN 0.471 nan 8.240 nan 0.000 0.516 244 T N -0.660 113.965 114.554 0.119 0.000 2.849 244 T HA 0.673 5.037 4.350 0.023 0.000 0.284 244 T C 1.787 176.525 174.700 0.063 0.000 1.004 244 T CA -0.279 61.865 62.100 0.073 0.000 1.021 244 T CB 1.139 70.028 68.868 0.035 0.000 1.013 244 T HN 0.137 nan 8.240 nan 0.000 0.527 245 A N 0.974 123.786 122.820 -0.013 0.000 2.093 245 A HA 0.020 4.354 4.320 0.023 0.000 0.222 245 A C 2.401 179.891 177.584 -0.157 0.000 1.162 245 A CA 1.941 53.916 52.037 -0.103 0.000 0.655 245 A CB -1.686 17.237 19.000 -0.129 0.000 0.805 245 A HN 1.125 nan 8.150 nan 0.000 0.461 246 G N -0.825 107.921 108.800 -0.089 0.000 2.471 246 G HA2 0.076 4.050 3.960 0.023 0.000 0.219 246 G HA3 0.076 4.050 3.960 0.023 0.000 0.219 246 G C 1.381 176.234 174.900 -0.080 0.000 1.125 246 G CA 1.047 46.095 45.100 -0.087 0.000 0.775 246 G HN 0.718 nan 8.290 nan 0.000 0.548 247 G N 0.331 109.120 108.800 -0.018 0.000 2.471 247 G HA2 -0.063 3.910 3.960 0.023 0.000 0.219 247 G HA3 -0.063 3.910 3.960 0.023 0.000 0.219 247 G C 1.653 176.516 174.900 -0.062 0.000 1.125 247 G CA 0.880 46.028 45.100 0.080 0.000 0.775 247 G HN 0.305 nan 8.290 nan 0.000 0.548 248 V N 1.267 120.877 119.914 -0.508 0.000 2.295 248 V HA -0.163 3.971 4.120 0.023 0.000 0.246 248 V C 3.257 179.085 176.094 -0.443 0.000 1.049 248 V CA 2.159 63.911 62.300 -0.914 0.000 1.024 248 V CB -0.669 30.516 31.823 -1.064 0.000 0.648 248 V HN 0.472 nan 8.190 nan 0.000 0.447 249 A N 0.508 123.147 122.820 -0.302 0.000 1.854 249 A HA -0.201 4.133 4.320 0.023 0.000 0.214 249 A C 2.523 180.070 177.584 -0.062 0.000 1.192 249 A CA 2.416 54.349 52.037 -0.173 0.000 0.611 249 A CB -1.128 17.779 19.000 -0.155 0.000 0.832 249 A HN 0.612 nan 8.150 nan 0.000 0.442 250 T N -2.736 111.800 114.554 -0.030 0.000 2.833 250 T HA 0.025 4.389 4.350 0.023 0.000 0.269 250 T C 1.617 176.362 174.700 0.076 0.000 1.054 250 T CA 1.665 63.781 62.100 0.025 0.000 1.135 250 T CB -0.609 68.281 68.868 0.037 0.000 0.869 250 T HN 0.443 nan 8.240 nan 0.000 0.466 251 G N 0.286 109.155 108.800 0.114 0.000 3.042 251 G HA2 0.279 4.252 3.960 0.023 0.000 0.212 251 G HA3 0.279 4.252 3.960 0.023 0.000 0.212 251 G C 1.369 176.395 174.900 0.210 0.000 1.166 251 G CA 0.561 45.781 45.100 0.200 0.000 0.767 251 G HN 0.730 nan 8.290 nan 0.000 0.546 252 S N -2.766 113.025 115.700 0.150 0.000 2.648 252 S HA 0.397 4.881 4.470 0.023 0.000 0.270 252 S C 1.606 176.281 174.600 0.125 0.000 1.082 252 S CA 1.016 59.328 58.200 0.187 0.000 1.116 252 S CB 0.439 63.834 63.200 0.324 0.000 1.040 252 S HN 1.387 nan 8.310 nan 0.000 0.572 253 G N 1.158 110.004 108.800 0.075 0.000 2.176 253 G HA2 -0.185 3.789 3.960 0.023 0.000 0.232 253 G HA3 -0.185 3.789 3.960 0.023 0.000 0.232 253 G C -0.211 174.724 174.900 0.059 0.000 0.986 253 G CA 0.082 45.217 45.100 0.058 0.000 0.643 253 G HN 0.796 nan 8.290 nan 0.000 0.522 254 L N 2.555 123.809 121.223 0.053 0.000 2.319 254 L HA 0.685 5.039 4.340 0.023 0.000 0.280 254 L C 1.169 178.039 176.870 -0.000 0.000 1.099 254 L CA 0.295 55.179 54.840 0.073 0.000 0.828 254 L CB 0.702 42.801 42.059 0.067 0.000 1.150 254 L HN 0.457 nan 8.230 nan 0.000 0.442 255 G N 6.026 114.853 108.800 0.046 0.000 2.305 255 G HA2 0.154 4.128 3.960 0.023 0.000 0.243 255 G HA3 0.154 4.128 3.960 0.023 0.000 0.243 255 G C -1.564 173.180 174.900 -0.261 0.000 1.288 255 G CA -0.482 44.523 45.100 -0.158 0.000 0.901 255 G HN 0.744 nan 8.290 nan 0.000 0.516 256 P HA -0.164 nan 4.420 nan 0.000 0.218 256 P C 1.364 178.511 177.300 -0.256 0.000 1.146 256 P CA 0.895 63.858 63.100 -0.228 0.000 0.813 256 P CB 0.240 31.830 31.700 -0.183 0.000 0.778 257 R N -1.509 118.758 120.500 -0.387 0.000 2.357 257 R HA -0.057 4.297 4.340 0.023 0.000 0.202 257 R C 1.140 177.287 176.300 -0.255 0.000 1.047 257 R CA 0.728 56.616 56.100 -0.352 0.000 1.034 257 R CB -0.403 29.658 30.300 -0.399 0.000 0.875 257 R HN 0.332 nan 8.270 nan 0.000 0.473 258 Y N -0.681 119.591 120.300 -0.048 0.000 2.485 258 Y HA 0.153 4.717 4.550 0.023 0.000 0.260 258 Y C 0.539 176.422 175.900 -0.028 0.000 1.173 258 Y CA -0.963 57.125 58.100 -0.021 0.000 1.252 258 Y CB 0.321 38.783 38.460 0.003 0.000 1.123 258 Y HN -0.294 nan 8.280 nan 0.000 0.524 259 V N 2.248 122.174 119.914 0.020 0.000 2.405 259 V HA 0.030 4.164 4.120 0.023 0.000 0.264 259 V C 0.625 176.722 176.094 0.004 0.000 1.048 259 V CA -0.037 62.242 62.300 -0.035 0.000 0.966 259 V CB 0.902 32.636 31.823 -0.149 0.000 1.015 259 V HN 0.296 nan 8.190 nan 0.000 0.477 260 D N 2.869 123.303 120.400 0.055 0.000 2.201 260 D HA 0.021 4.675 4.640 0.023 0.000 0.209 260 D C -0.052 176.293 176.300 0.076 0.000 0.961 260 D CA 1.324 55.363 54.000 0.064 0.000 0.861 260 D CB 0.552 41.404 40.800 0.085 0.000 0.997 260 D HN 0.533 nan 8.370 nan 0.000 0.486 261 Y N 0.772 121.028 120.300 -0.074 0.000 2.396 261 Y HA 0.342 4.906 4.550 0.023 0.000 0.332 261 Y C -1.413 174.423 175.900 -0.105 0.000 1.034 261 Y CA -0.828 57.210 58.100 -0.104 0.000 1.057 261 Y CB 1.614 39.992 38.460 -0.137 0.000 1.220 261 Y HN -0.398 nan 8.280 nan 0.000 0.440 262 V N 7.818 127.520 119.914 -0.352 0.000 2.328 262 V HA 0.321 4.455 4.120 0.023 0.000 0.278 262 V C -0.717 175.222 176.094 -0.259 0.000 1.021 262 V CA -0.697 61.481 62.300 -0.204 0.000 0.838 262 V CB 1.106 32.802 31.823 -0.211 0.000 0.999 262 V HN 0.628 nan 8.190 nan 0.000 0.447 263 L N 5.339 126.571 121.223 0.015 0.000 2.257 263 L HA 0.802 5.155 4.340 0.023 0.000 0.290 263 L C 0.652 177.551 176.870 0.048 0.000 1.044 263 L CA 0.342 55.236 54.840 0.091 0.000 0.810 263 L CB 1.029 43.229 42.059 0.235 0.000 1.193 263 L HN 0.646 nan 8.230 nan 0.000 0.425 264 G N 6.318 115.136 108.800 0.030 0.000 2.322 264 G HA2 0.468 4.442 3.960 0.023 0.000 0.309 264 G HA3 0.468 4.442 3.960 0.023 0.000 0.309 264 G C -0.412 174.631 174.900 0.238 0.000 1.121 264 G CA -0.590 44.589 45.100 0.130 0.000 0.886 264 G HN 0.481 nan 8.290 nan 0.000 0.447 265 I N 2.616 123.267 120.570 0.135 0.000 2.396 265 I HA 0.230 4.413 4.170 0.023 0.000 0.289 265 I C -0.206 175.939 176.117 0.047 0.000 1.056 265 I CA -0.765 60.585 61.300 0.084 0.000 1.365 265 I CB 1.015 39.028 38.000 0.023 0.000 1.407 265 I HN 0.211 nan 8.210 nan 0.000 0.509 266 L N 7.620 128.841 121.223 -0.003 0.000 2.372 266 L HA 0.429 4.783 4.340 0.023 0.000 0.274 266 L C -0.108 176.696 176.870 -0.110 0.000 0.988 266 L CA -0.361 54.402 54.840 -0.129 0.000 0.833 266 L CB 1.124 42.940 42.059 -0.406 0.000 1.236 266 L HN 0.506 nan 8.230 nan 0.000 0.410 267 K N 2.987 123.318 120.400 -0.115 0.000 2.202 267 K HA 0.482 4.816 4.320 0.023 0.000 0.264 267 K C 0.987 177.539 176.600 -0.079 0.000 1.010 267 K CA 0.451 56.649 56.287 -0.149 0.000 0.940 267 K CB 1.645 33.970 32.500 -0.293 0.000 0.983 267 K HN 0.812 nan 8.250 nan 0.000 0.475 268 A N 3.354 126.185 122.820 0.019 0.000 2.121 268 A HA -0.045 4.289 4.320 0.023 0.000 0.218 268 A C 0.006 177.848 177.584 0.430 0.000 1.154 268 A CA 1.040 53.257 52.037 0.300 0.000 0.679 268 A CB -0.459 18.827 19.000 0.476 0.000 0.795 268 A HN 0.694 nan 8.150 nan 0.000 0.458 269 Y N -3.972 116.459 120.300 0.218 0.000 2.876 269 Y HA 0.788 5.352 4.550 0.023 0.000 0.317 269 Y C -0.145 175.887 175.900 0.221 0.000 1.369 269 Y CA -1.680 56.560 58.100 0.232 0.000 1.101 269 Y CB 0.317 38.851 38.460 0.123 0.000 1.346 269 Y HN -0.177 nan 8.280 nan 0.000 0.505 270 S N 0.051 115.989 115.700 0.396 0.000 2.568 270 S HA 0.813 5.297 4.470 0.023 0.000 0.302 270 S C -0.853 173.929 174.600 0.303 0.000 1.082 270 S CA -0.466 57.949 58.200 0.358 0.000 1.009 270 S CB 1.697 65.291 63.200 0.655 0.000 1.069 270 S HN 0.911 nan 8.310 nan 0.000 0.500 271 T N -0.364 114.235 114.554 0.076 0.000 2.883 271 T HA 0.798 5.162 4.350 0.023 0.000 0.301 271 T C -0.978 173.486 174.700 -0.393 0.000 1.158 271 T CA -1.004 61.044 62.100 -0.087 0.000 1.007 271 T CB 1.902 70.751 68.868 -0.032 0.000 1.186 271 T HN 0.664 nan 8.240 nan 0.000 0.499 272 R N 0.378 120.587 120.500 -0.485 0.000 2.561 272 R HA 0.654 5.008 4.340 0.023 0.000 0.266 272 R C -2.358 173.746 176.300 -0.326 0.000 1.091 272 R CA -0.768 54.969 56.100 -0.605 0.000 0.927 272 R CB 2.338 31.850 30.300 -1.312 0.000 1.240 272 R HN 0.666 nan 8.270 nan 0.000 0.449 273 V N 4.486 124.270 119.914 -0.217 0.000 2.482 273 V HA 0.903 5.036 4.120 0.023 0.000 0.295 273 V C -0.461 175.567 176.094 -0.110 0.000 1.026 273 V CA 0.896 63.115 62.300 -0.135 0.000 0.856 273 V CB 1.119 32.895 31.823 -0.079 0.000 1.001 273 V HN 1.097 nan 8.190 nan 0.000 0.424 274 G N 4.652 113.386 108.800 -0.110 0.000 2.381 274 G HA2 0.514 4.488 3.960 0.023 0.000 0.672 274 G HA3 0.514 4.488 3.960 0.023 0.000 0.672 274 G C -0.289 174.532 174.900 -0.132 0.000 1.324 274 G CA -0.139 44.913 45.100 -0.079 0.000 0.975 274 G HN 1.815 nan 8.290 nan 0.000 0.593 275 A N -0.840 121.910 122.820 -0.117 0.000 2.346 275 A HA 1.092 5.425 4.320 0.023 0.000 0.252 275 A C 1.229 178.530 177.584 -0.471 0.000 1.089 275 A CA 1.342 53.207 52.037 -0.286 0.000 0.797 275 A CB 0.540 19.364 19.000 -0.294 0.000 1.047 275 A HN 2.917 nan 8.150 nan 0.000 0.494 276 G N -0.240 108.143 108.800 -0.694 0.000 2.334 276 G HA2 0.333 4.307 3.960 0.023 0.000 0.566 276 G HA3 0.333 4.307 3.960 0.023 0.000 0.566 276 G C -3.410 171.256 174.900 -0.390 0.000 1.413 276 G CA -0.681 44.052 45.100 -0.611 0.000 0.993 276 G HN 0.701 nan 8.290 nan 0.000 0.642 277 P HA 0.520 nan 4.420 nan 0.000 0.267 277 P C -0.632 176.548 177.300 -0.200 0.000 1.200 277 P CA 0.132 63.074 63.100 -0.264 0.000 0.772 277 P CB 0.278 31.635 31.700 -0.570 0.000 0.855 278 F N 4.555 124.373 119.950 -0.220 0.000 3.355 278 F HA 0.264 4.805 4.527 0.023 0.000 0.418 278 F C -2.381 173.418 175.800 -0.003 0.000 1.094 278 F CA -2.500 55.365 58.000 -0.226 0.000 1.327 278 F CB 0.161 38.893 39.000 -0.448 0.000 2.583 278 F HN 0.183 nan 8.300 nan 0.000 0.694 279 P HA -0.154 nan 4.420 nan 0.000 0.216 279 P C 1.493 178.835 177.300 0.070 0.000 1.157 279 P CA 2.454 65.641 63.100 0.146 0.000 0.880 279 P CB 0.105 31.872 31.700 0.112 0.000 0.791 280 T N -3.774 110.856 114.554 0.128 0.000 3.219 280 T HA 0.054 4.418 4.350 0.023 0.000 0.249 280 T C 0.520 175.027 174.700 -0.322 0.000 1.099 280 T CA -0.301 61.902 62.100 0.172 0.000 0.988 280 T CB -0.853 68.320 68.868 0.508 0.000 0.999 280 T HN 0.133 nan 8.240 nan 0.000 0.550 281 E N 1.306 120.948 120.200 -0.929 0.000 2.417 281 E HA 0.199 4.562 4.350 0.023 0.000 0.261 281 E C -0.574 175.606 176.600 -0.700 0.000 1.000 281 E CA -0.228 55.421 56.400 -1.251 0.000 0.919 281 E CB 0.319 29.258 29.700 -1.270 0.000 0.955 281 E HN 0.496 nan 8.360 nan 0.000 0.455 282 L N 4.943 125.753 121.223 -0.689 0.000 2.334 282 L HA 0.233 4.587 4.340 0.023 0.000 0.277 282 L C 0.131 176.634 176.870 -0.612 0.000 1.075 282 L CA -0.369 54.199 54.840 -0.452 0.000 0.804 282 L CB 0.664 42.458 42.059 -0.442 0.000 1.174 282 L HN 0.738 nan 8.230 nan 0.000 0.438 283 F N -1.072 118.806 119.950 -0.119 0.000 2.767 283 F HA 0.062 4.603 4.527 0.023 0.000 0.323 283 F C 1.060 176.816 175.800 -0.073 0.000 1.091 283 F CA -0.811 57.133 58.000 -0.093 0.000 1.192 283 F CB 0.257 39.214 39.000 -0.073 0.000 1.056 283 F HN 0.517 nan 8.300 nan 0.000 0.571 284 D N 0.123 120.568 120.400 0.074 0.000 2.376 284 D HA 0.037 4.691 4.640 0.023 0.000 0.281 284 D C 1.169 177.459 176.300 -0.017 0.000 1.215 284 D CA 0.011 54.029 54.000 0.031 0.000 1.062 284 D CB 0.156 40.973 40.800 0.028 0.000 1.124 284 D HN -0.111 nan 8.370 nan 0.000 0.550 285 E N -1.089 119.099 120.200 -0.020 0.000 2.150 285 E HA -0.047 4.317 4.350 0.023 0.000 0.193 285 E C 2.017 178.593 176.600 -0.041 0.000 0.985 285 E CA 1.358 57.742 56.400 -0.026 0.000 0.814 285 E CB -0.653 29.029 29.700 -0.030 0.000 0.752 285 E HN 0.499 nan 8.360 nan 0.000 0.466 286 T N -0.294 114.209 114.554 -0.085 0.000 2.867 286 T HA -0.081 4.283 4.350 0.023 0.000 0.268 286 T C 1.816 176.404 174.700 -0.186 0.000 1.057 286 T CA 1.192 63.208 62.100 -0.140 0.000 1.136 286 T CB -0.463 68.289 68.868 -0.194 0.000 0.874 286 T HN 0.388 nan 8.240 nan 0.000 0.466 287 G N 1.272 109.945 108.800 -0.212 0.000 2.414 287 G HA2 -0.209 3.765 3.960 0.023 0.000 0.215 287 G HA3 -0.209 3.765 3.960 0.023 0.000 0.215 287 G C 1.442 176.232 174.900 -0.182 0.000 1.188 287 G CA 1.034 45.978 45.100 -0.260 0.000 0.783 287 G HN 0.495 nan 8.290 nan 0.000 0.537 288 E N -0.063 120.075 120.200 -0.104 0.000 2.160 288 E HA -0.137 4.226 4.350 0.023 0.000 0.195 288 E C 1.941 178.508 176.600 -0.055 0.000 0.991 288 E CA 0.810 57.169 56.400 -0.069 0.000 0.810 288 E CB -0.464 29.223 29.700 -0.022 0.000 0.742 288 E HN 0.376 nan 8.360 nan 0.000 0.466 289 F N 0.470 120.313 119.950 -0.179 0.000 2.113 289 F HA -0.085 4.456 4.527 0.023 0.000 0.297 289 F C 1.771 177.429 175.800 -0.237 0.000 1.103 289 F CA 1.473 59.362 58.000 -0.184 0.000 1.248 289 F CB -0.295 38.587 39.000 -0.196 0.000 0.999 289 F HN 0.038 nan 8.300 nan 0.000 0.475 290 L N -0.558 120.457 121.223 -0.346 0.000 2.042 290 L HA -0.288 4.065 4.340 0.023 0.000 0.210 290 L C 2.881 179.486 176.870 -0.443 0.000 1.076 290 L CA 1.471 55.959 54.840 -0.586 0.000 0.749 290 L CB -1.112 40.564 42.059 -0.638 0.000 0.893 290 L HN 0.457 nan 8.230 nan 0.000 0.432 291 C N 0.403 119.525 119.300 -0.297 0.000 2.413 291 C HA -0.220 4.254 4.460 0.023 0.000 0.277 291 C C 3.019 177.895 174.990 -0.190 0.000 1.228 291 C CA 1.500 60.376 59.018 -0.236 0.000 1.731 291 C CB -0.583 27.013 27.740 -0.240 0.000 2.042 291 C HN 0.483 nan 8.230 nan 0.000 0.468 292 K N -0.343 119.946 120.400 -0.185 0.000 2.002 292 K HA -0.207 4.127 4.320 0.023 0.000 0.209 292 K C 2.238 178.728 176.600 -0.182 0.000 1.048 292 K CA 2.009 58.227 56.287 -0.115 0.000 0.930 292 K CB -0.413 32.023 32.500 -0.106 0.000 0.714 292 K HN 0.445 nan 8.250 nan 0.000 0.438 293 Q N -0.314 119.238 119.800 -0.414 0.000 2.230 293 Q HA -0.007 4.347 4.340 0.023 0.000 0.202 293 Q C 1.600 177.466 176.000 -0.223 0.000 0.963 293 Q CA 1.638 57.188 55.803 -0.422 0.000 0.866 293 Q CB -0.088 28.129 28.738 -0.868 0.000 0.931 293 Q HN 0.495 nan 8.270 nan 0.000 0.452 294 G N -0.588 108.100 108.800 -0.187 0.000 2.939 294 G HA2 -0.108 3.866 3.960 0.023 0.000 0.210 294 G HA3 -0.108 3.866 3.960 0.023 0.000 0.210 294 G C 0.221 175.156 174.900 0.059 0.000 1.160 294 G CA 0.147 45.252 45.100 0.008 0.000 0.770 294 G HN 0.478 nan 8.290 nan 0.000 0.543 295 N N 0.639 119.368 118.700 0.048 0.000 2.740 295 N HA -0.123 4.631 4.740 0.023 0.000 0.248 295 N C -0.711 174.920 175.510 0.202 0.000 1.062 295 N CA 0.396 53.553 53.050 0.179 0.000 0.704 295 N CB -0.480 38.096 38.487 0.147 0.000 0.968 295 N HN 0.291 nan 8.380 nan 0.000 0.547 296 E N 0.706 120.893 120.200 -0.022 0.000 1.795 296 E HA 0.118 4.482 4.350 0.023 0.000 0.261 296 E C -0.440 175.848 176.600 -0.520 0.000 1.238 296 E CA 0.579 56.879 56.400 -0.167 0.000 1.001 296 E CB -0.497 29.103 29.700 -0.167 0.000 1.065 296 E HN 0.230 nan 8.360 nan 0.000 0.418 297 F N -0.474 119.484 119.950 0.013 0.000 2.569 297 F HA 0.336 4.877 4.527 0.023 0.000 0.312 297 F C 1.085 176.898 175.800 0.020 0.000 1.109 297 F CA -1.158 56.847 58.000 0.010 0.000 0.919 297 F CB 1.669 40.673 39.000 0.007 0.000 1.211 297 F HN 0.260 nan 8.300 nan 0.000 0.446 298 G N 1.124 110.021 108.800 0.160 0.000 2.202 298 G HA2 0.278 4.252 3.960 0.023 0.000 0.251 298 G HA3 0.278 4.252 3.960 0.023 0.000 0.251 298 G C 0.753 175.737 174.900 0.140 0.000 1.219 298 G CA 0.259 45.429 45.100 0.116 0.000 0.943 298 G HN 1.003 nan 8.290 nan 0.000 0.465 299 A N 2.554 125.456 122.820 0.135 0.000 2.168 299 A HA 0.107 4.441 4.320 0.023 0.000 0.215 299 A C 2.170 179.891 177.584 0.229 0.000 1.152 299 A CA 1.887 54.015 52.037 0.151 0.000 0.716 299 A CB 0.058 19.131 19.000 0.121 0.000 0.794 299 A HN 0.581 nan 8.150 nan 0.000 0.465 300 T N -1.681 112.991 114.554 0.196 0.000 3.056 300 T HA 0.016 4.379 4.350 0.023 0.000 0.241 300 T C 1.936 176.668 174.700 0.053 0.000 1.006 300 T CA 1.403 63.601 62.100 0.163 0.000 1.115 300 T CB 0.050 68.978 68.868 0.100 0.000 0.939 300 T HN 0.659 nan 8.240 nan 0.000 0.462 301 T N -1.420 113.167 114.554 0.055 0.000 2.985 301 T HA 0.448 4.812 4.350 0.023 0.000 0.254 301 T C 1.847 176.581 174.700 0.057 0.000 1.021 301 T CA 0.870 62.990 62.100 0.034 0.000 0.957 301 T CB 0.242 69.120 68.868 0.018 0.000 1.047 301 T HN 0.501 nan 8.240 nan 0.000 0.511 302 G N 2.076 110.932 108.800 0.092 0.000 2.179 302 G HA2 -0.274 3.700 3.960 0.023 0.000 0.260 302 G HA3 -0.274 3.700 3.960 0.023 0.000 0.260 302 G C 0.185 175.191 174.900 0.178 0.000 0.977 302 G CA -0.064 45.110 45.100 0.124 0.000 0.641 302 G HN 0.687 nan 8.290 nan 0.000 0.533 303 R N 0.364 120.939 120.500 0.124 0.000 2.590 303 R HA 0.364 4.718 4.340 0.023 0.000 0.274 303 R C 1.054 177.418 176.300 0.106 0.000 1.061 303 R CA -0.016 56.146 56.100 0.104 0.000 1.081 303 R CB 0.352 30.674 30.300 0.037 0.000 0.984 303 R HN 0.533 nan 8.270 nan 0.000 0.448 304 R N 2.361 122.901 120.500 0.066 0.000 2.491 304 R HA 0.106 4.459 4.340 0.023 0.000 0.283 304 R C -0.519 175.636 176.300 -0.242 0.000 1.072 304 R CA 0.055 55.997 56.100 -0.264 0.000 1.048 304 R CB 0.583 30.712 30.300 -0.285 0.000 0.983 304 R HN 0.437 nan 8.270 nan 0.000 0.450 305 R N 2.765 123.071 120.500 -0.323 0.000 2.531 305 R HA 0.279 4.633 4.340 0.023 0.000 0.273 305 R C -0.155 176.034 176.300 -0.185 0.000 1.070 305 R CA -0.773 55.206 56.100 -0.201 0.000 1.112 305 R CB 0.797 31.004 30.300 -0.156 0.000 1.049 305 R HN 0.580 nan 8.270 nan 0.000 0.508 306 R N 0.534 120.957 120.500 -0.128 0.000 2.441 306 R HA 0.167 4.520 4.340 0.023 0.000 0.284 306 R C 0.104 176.430 176.300 0.044 0.000 1.070 306 R CA -0.018 56.039 56.100 -0.071 0.000 1.047 306 R CB 0.972 31.270 30.300 -0.003 0.000 1.016 306 R HN 0.681 nan 8.270 nan 0.000 0.477 307 T N -1.335 113.210 114.554 -0.015 0.000 2.930 307 T HA 0.872 5.236 4.350 0.023 0.000 0.290 307 T C 0.151 174.804 174.700 -0.078 0.000 1.052 307 T CA -0.727 61.405 62.100 0.054 0.000 1.017 307 T CB 2.354 71.178 68.868 -0.074 0.000 1.137 307 T HN 0.692 nan 8.240 nan 0.000 0.511 308 G N -0.895 107.925 108.800 0.035 0.000 2.488 308 G HA2 0.491 4.465 3.960 0.023 0.000 0.301 308 G HA3 0.491 4.465 3.960 0.023 0.000 0.301 308 G C -1.973 172.932 174.900 0.008 0.000 1.339 308 G CA -1.249 43.739 45.100 -0.186 0.000 0.803 308 G HN 0.747 nan 8.290 nan 0.000 0.482 309 W N -0.690 120.720 121.300 0.184 0.000 2.183 309 W HA 0.572 5.246 4.660 0.023 0.000 0.348 309 W C 0.617 177.357 176.519 0.368 0.000 1.257 309 W CA -0.579 56.913 57.345 0.244 0.000 1.324 309 W CB 0.883 30.433 29.460 0.149 0.000 1.144 309 W HN 0.420 nan 8.180 nan 0.000 0.622 310 L N 2.779 124.392 121.223 0.649 0.000 2.455 310 L HA 0.055 4.409 4.340 0.023 0.000 0.272 310 L C -0.190 176.941 176.870 0.434 0.000 1.174 310 L CA 0.622 55.736 54.840 0.457 0.000 0.869 310 L CB 0.024 42.295 42.059 0.353 0.000 1.130 310 L HN 0.248 nan 8.230 nan 0.000 0.474 311 D N 2.551 123.180 120.400 0.382 0.000 2.472 311 D HA 0.136 4.789 4.640 0.023 0.000 0.234 311 D C 1.070 177.485 176.300 0.192 0.000 1.088 311 D CA 0.255 54.471 54.000 0.360 0.000 0.882 311 D CB 1.229 42.334 40.800 0.507 0.000 1.037 311 D HN 0.753 nan 8.370 nan 0.000 0.520 312 T N -0.032 114.599 114.554 0.127 0.000 3.007 312 T HA -0.080 4.284 4.350 0.023 0.000 0.270 312 T C 1.810 176.508 174.700 -0.003 0.000 1.107 312 T CA 0.779 62.903 62.100 0.041 0.000 1.118 312 T CB -0.074 68.806 68.868 0.020 0.000 0.889 312 T HN 0.139 nan 8.240 nan 0.000 0.506 313 V N 2.006 121.895 119.914 -0.042 0.000 2.270 313 V HA 0.003 4.137 4.120 0.023 0.000 0.245 313 V C 3.283 179.318 176.094 -0.098 0.000 1.043 313 V CA 1.624 63.804 62.300 -0.200 0.000 1.014 313 V CB -1.447 29.997 31.823 -0.631 0.000 0.645 313 V HN 0.659 nan 8.190 nan 0.000 0.447 314 A N -0.266 122.583 122.820 0.048 0.000 1.933 314 A HA -0.141 4.192 4.320 0.023 0.000 0.218 314 A C 2.374 179.960 177.584 0.003 0.000 1.175 314 A CA 1.934 54.037 52.037 0.109 0.000 0.628 314 A CB -0.660 18.466 19.000 0.210 0.000 0.814 314 A HN 0.328 nan 8.150 nan 0.000 0.444 315 V N -0.025 119.889 119.914 0.000 0.000 2.407 315 V HA -0.247 3.886 4.120 0.023 0.000 0.248 315 V C 2.583 178.706 176.094 0.049 0.000 1.055 315 V CA 2.115 64.419 62.300 0.006 0.000 1.049 315 V CB -0.787 31.027 31.823 -0.015 0.000 0.662 315 V HN 0.517 nan 8.190 nan 0.000 0.455 316 R N -0.340 120.172 120.500 0.021 0.000 2.120 316 R HA -0.182 4.171 4.340 0.023 0.000 0.234 316 R C 2.470 178.761 176.300 -0.015 0.000 1.123 316 R CA 1.369 57.474 56.100 0.009 0.000 0.975 316 R CB -0.291 29.994 30.300 -0.026 0.000 0.866 316 R HN 0.311 nan 8.270 nan 0.000 0.446 317 R N 0.961 121.450 120.500 -0.019 0.000 2.075 317 R HA -0.019 4.335 4.340 0.023 0.000 0.232 317 R C 1.920 178.198 176.300 -0.036 0.000 1.126 317 R CA 1.709 57.795 56.100 -0.023 0.000 0.963 317 R CB -0.534 29.773 30.300 0.012 0.000 0.858 317 R HN 0.186 nan 8.270 nan 0.000 0.435 318 A N -0.235 122.570 122.820 -0.024 0.000 1.972 318 A HA -0.061 4.273 4.320 0.023 0.000 0.219 318 A C 2.276 179.837 177.584 -0.037 0.000 1.169 318 A CA 1.545 53.564 52.037 -0.029 0.000 0.635 318 A CB -0.599 18.395 19.000 -0.010 0.000 0.810 318 A HN 0.184 nan 8.150 nan 0.000 0.446 319 V N 0.994 120.896 119.914 -0.020 0.000 2.295 319 V HA -0.359 3.775 4.120 0.023 0.000 0.246 319 V C 2.865 178.891 176.094 -0.112 0.000 1.049 319 V CA 2.462 64.714 62.300 -0.081 0.000 1.024 319 V CB -0.929 30.863 31.823 -0.052 0.000 0.648 319 V HN 0.932 nan 8.190 nan 0.000 0.447 320 Q N -0.280 119.464 119.800 -0.093 0.000 2.096 320 Q HA -0.088 4.266 4.340 0.023 0.000 0.197 320 Q C 2.157 178.079 176.000 -0.130 0.000 0.964 320 Q CA 1.560 57.300 55.803 -0.106 0.000 0.838 320 Q CB -0.482 28.203 28.738 -0.090 0.000 0.906 320 Q HN 0.516 nan 8.270 nan 0.000 0.444 321 L N 0.944 122.081 121.223 -0.142 0.000 2.131 321 L HA -0.110 4.243 4.340 0.023 0.000 0.210 321 L C 1.514 178.287 176.870 -0.163 0.000 1.092 321 L CA 0.889 55.611 54.840 -0.198 0.000 0.759 321 L CB -0.358 41.562 42.059 -0.232 0.000 0.903 321 L HN 0.375 nan 8.230 nan 0.000 0.435 322 N N -0.680 117.940 118.700 -0.133 0.000 2.236 322 N HA -0.011 4.743 4.740 0.023 0.000 0.196 322 N C 0.553 175.971 175.510 -0.153 0.000 1.114 322 N CA 0.884 53.858 53.050 -0.128 0.000 0.859 322 N CB 0.467 38.893 38.487 -0.103 0.000 0.982 322 N HN 0.264 nan 8.380 nan 0.000 0.493 323 S N 0.122 115.726 115.700 -0.159 0.000 3.628 323 S HA -0.211 4.272 4.470 0.023 0.000 0.373 323 S C 0.240 174.703 174.600 -0.228 0.000 0.968 323 S CA 0.144 58.239 58.200 -0.175 0.000 1.215 323 S CB -2.628 60.478 63.200 -0.157 0.000 0.912 323 S HN 0.330 nan 8.310 nan 0.000 0.495 324 L N 0.797 121.865 121.223 -0.257 0.000 2.514 324 L HA 0.084 4.438 4.340 0.023 0.000 0.280 324 L C 1.642 178.255 176.870 -0.427 0.000 1.223 324 L CA 0.341 54.967 54.840 -0.357 0.000 0.864 324 L CB 0.305 42.100 42.059 -0.440 0.000 1.118 324 L HN 0.526 nan 8.230 nan 0.000 0.494 325 S N 0.812 116.169 115.700 -0.572 0.000 2.468 325 S HA 0.247 4.731 4.470 0.023 0.000 0.226 325 S C 0.513 174.787 174.600 -0.544 0.000 1.051 325 S CA 0.454 58.254 58.200 -0.666 0.000 0.943 325 S CB 0.789 63.253 63.200 -1.226 0.000 0.810 325 S HN 0.896 nan 8.310 nan 0.000 0.509 326 G N -0.018 108.469 108.800 -0.522 0.000 2.600 326 G HA2 0.601 4.574 3.960 0.023 0.000 0.293 326 G HA3 0.601 4.574 3.960 0.023 0.000 0.293 326 G C -1.907 172.826 174.900 -0.278 0.000 1.408 326 G CA -0.637 44.299 45.100 -0.273 0.000 0.782 326 G HN 0.072 nan 8.290 nan 0.000 0.482 327 F N -0.891 119.068 119.950 0.015 0.000 2.575 327 F HA 0.703 5.243 4.527 0.023 0.000 0.330 327 F C 0.203 176.020 175.800 0.028 0.000 1.056 327 F CA -1.317 56.688 58.000 0.009 0.000 0.964 327 F CB 2.390 41.385 39.000 -0.009 0.000 1.258 327 F HN 0.550 nan 8.300 nan 0.000 0.484 328 C N 4.354 123.817 119.300 0.271 0.000 2.534 328 C HA 0.656 5.130 4.460 0.023 0.000 0.309 328 C C -0.980 174.059 174.990 0.082 0.000 1.072 328 C CA -0.847 58.253 59.018 0.137 0.000 1.441 328 C CB -0.956 26.841 27.740 0.096 0.000 1.906 328 C HN 0.700 nan 8.230 nan 0.000 0.429 329 L N 6.958 128.216 121.223 0.059 0.000 2.410 329 L HA 0.599 4.952 4.340 0.023 0.000 0.273 329 L C 0.700 177.595 176.870 0.041 0.000 1.144 329 L CA 1.337 56.190 54.840 0.022 0.000 0.863 329 L CB 1.094 43.174 42.059 0.034 0.000 1.140 329 L HN 0.878 nan 8.230 nan 0.000 0.463 330 T N 0.962 115.533 114.554 0.028 0.000 2.930 330 T HA 0.489 4.853 4.350 0.023 0.000 0.290 330 T C -0.004 174.736 174.700 0.066 0.000 1.052 330 T CA -0.817 61.304 62.100 0.035 0.000 1.017 330 T CB 1.543 70.411 68.868 0.001 0.000 1.137 330 T HN 0.600 nan 8.240 nan 0.000 0.511 331 K N -0.079 120.380 120.400 0.098 0.000 3.160 331 K HA -0.166 4.168 4.320 0.023 0.000 0.280 331 K C 0.834 177.604 176.600 0.284 0.000 1.154 331 K CA 0.584 56.981 56.287 0.183 0.000 0.822 331 K CB -1.650 30.950 32.500 0.167 0.000 1.239 331 K HN 0.604 nan 8.250 nan 0.000 0.489 332 L N 2.280 123.659 121.223 0.260 0.000 2.042 332 L HA -0.185 4.169 4.340 0.023 0.000 0.210 332 L C 2.245 179.342 176.870 0.378 0.000 1.076 332 L CA 2.606 57.658 54.840 0.353 0.000 0.749 332 L CB -0.336 41.907 42.059 0.307 0.000 0.893 332 L HN 0.375 nan 8.230 nan 0.000 0.432 333 D N -1.388 119.196 120.400 0.307 0.000 2.311 333 D HA -0.174 4.480 4.640 0.023 0.000 0.212 333 D C 1.770 178.230 176.300 0.267 0.000 0.972 333 D CA 1.403 55.596 54.000 0.321 0.000 0.887 333 D CB -0.370 40.626 40.800 0.327 0.000 0.915 333 D HN 0.376 nan 8.370 nan 0.000 0.497 334 V N 0.945 120.997 119.914 0.229 0.000 2.871 334 V HA -0.097 4.037 4.120 0.023 0.000 0.256 334 V C 2.474 178.588 176.094 0.033 0.000 1.082 334 V CA 0.604 62.958 62.300 0.089 0.000 1.105 334 V CB -0.345 31.528 31.823 0.084 0.000 0.713 334 V HN 0.234 nan 8.190 nan 0.000 0.473 335 L N -0.407 120.869 121.223 0.087 0.000 2.610 335 L HA 0.065 4.419 4.340 0.023 0.000 0.232 335 L C 0.306 177.015 176.870 -0.270 0.000 1.149 335 L CA 0.094 54.886 54.840 -0.081 0.000 0.872 335 L CB -0.459 41.505 42.059 -0.158 0.000 0.992 335 L HN 0.311 nan 8.230 nan 0.000 0.447 336 D N 0.578 120.956 120.400 -0.036 0.000 2.455 336 D HA 0.261 4.914 4.640 0.023 0.000 0.241 336 D C 1.249 177.515 176.300 -0.058 0.000 1.138 336 D CA 1.270 55.241 54.000 -0.050 0.000 0.877 336 D CB 1.239 42.155 40.800 0.193 0.000 1.187 336 D HN 0.223 nan 8.370 nan 0.000 0.451 337 G N 1.460 110.174 108.800 -0.144 0.000 2.299 337 G HA2 -0.279 3.695 3.960 0.023 0.000 0.237 337 G HA3 -0.279 3.695 3.960 0.023 0.000 0.237 337 G C 0.436 175.188 174.900 -0.247 0.000 1.027 337 G CA -0.128 44.896 45.100 -0.126 0.000 0.619 337 G HN 0.484 nan 8.290 nan 0.000 0.513 338 L N 1.208 122.224 121.223 -0.345 0.000 2.525 338 L HA 0.192 4.546 4.340 0.023 0.000 0.278 338 L C 2.021 178.725 176.870 -0.277 0.000 1.218 338 L CA -0.351 54.273 54.840 -0.360 0.000 0.878 338 L CB 0.452 42.319 42.059 -0.320 0.000 1.127 338 L HN 0.010 nan 8.230 nan 0.000 0.492 339 K N 2.046 122.322 120.400 -0.206 0.000 2.026 339 K HA -0.003 4.331 4.320 0.023 0.000 0.208 339 K C 0.127 176.646 176.600 -0.135 0.000 1.048 339 K CA 1.402 57.604 56.287 -0.141 0.000 0.929 339 K CB 0.044 32.478 32.500 -0.110 0.000 0.713 339 K HN 0.625 nan 8.250 nan 0.000 0.439 340 E N -0.224 119.889 120.200 -0.144 0.000 2.356 340 E HA 0.285 4.649 4.350 0.023 0.000 0.275 340 E C -1.333 175.137 176.600 -0.215 0.000 0.904 340 E CA -0.732 55.570 56.400 -0.164 0.000 0.757 340 E CB 2.863 32.473 29.700 -0.150 0.000 1.232 340 E HN -0.099 nan 8.360 nan 0.000 0.442 341 V N -0.863 118.871 119.914 -0.300 0.000 2.540 341 V HA 0.619 4.753 4.120 0.023 0.000 0.302 341 V C -0.613 175.113 176.094 -0.614 0.000 1.035 341 V CA -0.836 61.210 62.300 -0.423 0.000 0.873 341 V CB 1.431 33.049 31.823 -0.341 0.000 0.992 341 V HN 0.540 nan 8.190 nan 0.000 0.428 342 K N 4.703 124.293 120.400 -1.349 0.000 2.185 342 K HA 0.888 5.222 4.320 0.023 0.000 0.240 342 K C -1.005 175.365 176.600 -0.383 0.000 0.983 342 K CA -0.896 54.783 56.287 -1.013 0.000 0.873 342 K CB 2.280 33.708 32.500 -1.786 0.000 1.118 342 K HN 0.921 nan 8.250 nan 0.000 0.441 343 L N -1.268 119.947 121.223 -0.014 0.000 2.580 343 L HA 0.401 4.755 4.340 0.023 0.000 0.266 343 L C -0.630 176.434 176.870 0.324 0.000 0.955 343 L CA -1.082 53.902 54.840 0.240 0.000 0.886 343 L CB 1.179 43.360 42.059 0.203 0.000 1.263 343 L HN 0.699 nan 8.230 nan 0.000 0.406 344 C N 4.053 123.617 119.300 0.439 0.000 2.590 344 C HA 0.309 4.782 4.460 0.023 0.000 0.411 344 C C 1.817 176.885 174.990 0.131 0.000 1.420 344 C CA 0.673 59.834 59.018 0.238 0.000 1.643 344 C CB 0.021 27.912 27.740 0.253 0.000 2.528 344 C HN 0.794 nan 8.230 nan 0.000 0.606 345 V N 3.528 123.476 119.914 0.057 0.000 3.605 345 V HA 0.646 4.780 4.120 0.023 0.000 0.284 345 V C 0.607 176.677 176.094 -0.040 0.000 1.386 345 V CA 0.793 63.101 62.300 0.013 0.000 1.053 345 V CB -0.976 30.859 31.823 0.021 0.000 0.857 345 V HN 1.388 nan 8.190 nan 0.000 0.436 346 A N -0.874 121.925 122.820 -0.036 0.000 2.566 346 A HA 0.804 5.138 4.320 0.023 0.000 0.290 346 A C -2.108 175.536 177.584 0.100 0.000 1.071 346 A CA -0.497 51.502 52.037 -0.063 0.000 0.658 346 A CB 1.101 20.082 19.000 -0.031 0.000 1.285 346 A HN 0.161 nan 8.150 nan 0.000 0.427 347 Y N -0.088 120.180 120.300 -0.054 0.000 2.429 347 Y HA 0.751 5.315 4.550 0.023 0.000 0.342 347 Y C 0.342 176.210 175.900 -0.053 0.000 1.004 347 Y CA -1.237 56.828 58.100 -0.059 0.000 1.075 347 Y CB 1.883 40.298 38.460 -0.075 0.000 1.214 347 Y HN 0.774 nan 8.280 nan 0.000 0.455 348 R N 3.221 123.783 120.500 0.103 0.000 2.229 348 R HA 0.459 4.813 4.340 0.023 0.000 0.332 348 R C -0.881 175.434 176.300 0.025 0.000 0.989 348 R CA -0.386 55.740 56.100 0.043 0.000 0.842 348 R CB 0.269 30.579 30.300 0.017 0.000 1.119 348 R HN 0.477 nan 8.270 nan 0.000 0.456 349 M N 6.347 125.962 119.600 0.025 0.000 2.241 349 M HA 0.261 4.754 4.480 0.023 0.000 0.335 349 M C -1.480 174.823 176.300 0.004 0.000 1.122 349 M CA -2.724 52.581 55.300 0.008 0.000 1.164 349 M CB 0.533 33.137 32.600 0.007 0.000 1.459 349 M HN 0.411 nan 8.290 nan 0.000 0.461 350 P HA -0.165 nan 4.420 nan 0.000 0.220 350 P C 0.227 177.532 177.300 0.009 0.000 1.144 350 P CA 1.267 64.372 63.100 0.008 0.000 0.800 350 P CB 0.021 31.729 31.700 0.014 0.000 0.772 351 D N -2.976 117.429 120.400 0.008 0.000 2.339 351 D HA 0.153 4.807 4.640 0.023 0.000 0.217 351 D C 1.460 177.764 176.300 0.007 0.000 1.050 351 D CA 0.520 54.525 54.000 0.008 0.000 0.856 351 D CB -0.579 40.225 40.800 0.007 0.000 0.922 351 D HN 0.203 nan 8.370 nan 0.000 0.518 352 G N 0.102 108.906 108.800 0.007 0.000 2.259 352 G HA2 -0.279 3.695 3.960 0.023 0.000 0.217 352 G HA3 -0.279 3.695 3.960 0.023 0.000 0.217 352 G C 0.359 175.263 174.900 0.007 0.000 1.001 352 G CA -0.315 44.789 45.100 0.007 0.000 0.627 352 G HN 0.397 nan 8.290 nan 0.000 0.501 353 R N 1.276 121.780 120.500 0.007 0.000 2.590 353 R HA 0.421 4.775 4.340 0.023 0.000 0.274 353 R C 0.108 176.415 176.300 0.011 0.000 1.061 353 R CA 0.109 56.212 56.100 0.006 0.000 1.081 353 R CB 0.665 30.966 30.300 0.002 0.000 0.984 353 R HN 0.417 nan 8.270 nan 0.000 0.448 354 E N 3.190 123.395 120.200 0.008 0.000 2.081 354 E HA 0.231 4.594 4.350 0.023 0.000 0.276 354 E C -0.801 175.799 176.600 0.000 0.000 0.950 354 E CA -0.668 55.739 56.400 0.011 0.000 0.776 354 E CB 1.051 30.754 29.700 0.005 0.000 1.094 354 E HN 0.408 nan 8.360 nan 0.000 0.402 355 V N 1.669 121.586 119.914 0.006 0.000 2.994 355 V HA 0.596 4.729 4.120 0.023 0.000 0.318 355 V C 0.382 176.423 176.094 -0.088 0.000 1.085 355 V CA -0.169 62.112 62.300 -0.031 0.000 0.998 355 V CB 1.614 33.422 31.823 -0.025 0.000 1.063 355 V HN 0.721 nan 8.190 nan 0.000 0.447 356 T N -1.729 112.752 114.554 -0.122 0.000 3.145 356 T HA 0.332 4.696 4.350 0.023 0.000 0.281 356 T C 0.452 175.023 174.700 -0.216 0.000 1.003 356 T CA 0.456 62.450 62.100 -0.177 0.000 0.901 356 T CB -0.649 68.152 68.868 -0.111 0.000 1.112 356 T HN 1.220 nan 8.240 nan 0.000 0.535 357 T N 0.408 114.838 114.554 -0.206 0.000 2.924 357 T HA 0.669 5.033 4.350 0.023 0.000 0.291 357 T C -0.028 174.536 174.700 -0.227 0.000 1.045 357 T CA -0.680 61.312 62.100 -0.181 0.000 1.015 357 T CB 1.725 70.531 68.868 -0.103 0.000 1.103 357 T HN 0.266 nan 8.240 nan 0.000 0.496 358 T N 0.117 114.561 114.554 -0.183 0.000 2.922 358 T HA 0.651 5.014 4.350 0.023 0.000 0.285 358 T C -2.609 171.953 174.700 -0.230 0.000 1.005 358 T CA -1.517 60.460 62.100 -0.205 0.000 1.061 358 T CB 0.290 69.131 68.868 -0.045 0.000 1.007 358 T HN 0.455 nan 8.240 nan 0.000 0.502 359 P HA 0.395 nan 4.420 nan 0.000 0.277 359 P C 0.444 177.719 177.300 -0.041 0.000 1.271 359 P CA -0.790 62.097 63.100 -0.355 0.000 0.795 359 P CB 0.722 32.025 31.700 -0.661 0.000 1.101 360 L N -0.246 121.070 121.223 0.155 0.000 2.428 360 L HA 0.298 4.651 4.340 0.023 0.000 0.190 360 L C 1.208 178.382 176.870 0.506 0.000 1.255 360 L CA 0.069 55.103 54.840 0.322 0.000 0.848 360 L CB -1.166 41.005 42.059 0.186 0.000 1.088 360 L HN 0.314 nan 8.230 nan 0.000 0.500 361 A N -0.005 123.031 122.820 0.361 0.000 2.466 361 A HA 0.325 4.659 4.320 0.023 0.000 0.238 361 A C 1.316 179.199 177.584 0.497 0.000 1.074 361 A CA 0.534 52.795 52.037 0.374 0.000 0.774 361 A CB 0.379 19.540 19.000 0.269 0.000 1.015 361 A HN 0.474 nan 8.150 nan 0.000 0.498 362 A N 1.004 124.050 122.820 0.376 0.000 1.948 362 A HA -0.185 4.149 4.320 0.023 0.000 0.220 362 A C 1.557 179.364 177.584 0.372 0.000 1.177 362 A CA 2.229 54.457 52.037 0.317 0.000 0.636 362 A CB -0.627 18.572 19.000 0.331 0.000 0.815 362 A HN 0.814 nan 8.150 nan 0.000 0.449 363 D N 0.065 120.649 120.400 0.306 0.000 2.218 363 D HA -0.095 4.559 4.640 0.023 0.000 0.204 363 D C 0.706 177.152 176.300 0.244 0.000 0.976 363 D CA 1.212 55.356 54.000 0.240 0.000 0.853 363 D CB -0.340 40.569 40.800 0.181 0.000 0.939 363 D HN 0.403 nan 8.370 nan 0.000 0.481 364 D N -1.410 119.169 120.400 0.297 0.000 2.349 364 D HA -0.020 4.634 4.640 0.023 0.000 0.224 364 D C 1.123 177.525 176.300 0.170 0.000 1.029 364 D CA 0.145 54.263 54.000 0.195 0.000 0.879 364 D CB -0.195 40.679 40.800 0.124 0.000 0.906 364 D HN 0.365 nan 8.370 nan 0.000 0.528 365 W N 0.636 121.987 121.300 0.085 0.000 2.907 365 W HA 0.187 4.861 4.660 0.023 0.000 0.271 365 W C 2.117 178.649 176.519 0.022 0.000 1.253 365 W CA -0.518 56.860 57.345 0.055 0.000 1.501 365 W CB 0.122 29.631 29.460 0.083 0.000 1.047 365 W HN -0.241 nan 8.180 nan 0.000 0.610 366 K N 0.659 121.215 120.400 0.259 0.000 2.067 366 K HA -0.248 4.085 4.320 0.023 0.000 0.226 366 K C 1.662 178.320 176.600 0.097 0.000 1.046 366 K CA 2.308 58.685 56.287 0.149 0.000 0.967 366 K CB -1.208 31.362 32.500 0.117 0.000 0.749 366 K HN 0.318 nan 8.250 nan 0.000 0.456 367 G N 0.065 108.907 108.800 0.069 0.000 3.337 367 G HA2 0.223 4.196 3.960 0.023 0.000 0.246 367 G HA3 0.223 4.196 3.960 0.023 0.000 0.246 367 G C 0.027 174.933 174.900 0.010 0.000 1.131 367 G CA -0.256 44.865 45.100 0.035 0.000 0.773 367 G HN 0.110 nan 8.290 nan 0.000 0.544 368 V N 1.393 121.305 119.914 -0.003 0.000 2.673 368 V HA 0.150 4.284 4.120 0.023 0.000 0.303 368 V C -0.108 175.926 176.094 -0.099 0.000 1.046 368 V CA 0.171 62.415 62.300 -0.094 0.000 1.126 368 V CB 1.197 32.875 31.823 -0.241 0.000 0.934 368 V HN 0.223 nan 8.190 nan 0.000 0.487 369 E N 5.872 126.011 120.200 -0.101 0.000 2.222 369 E HA 0.429 4.792 4.350 0.023 0.000 0.267 369 E C -2.608 173.935 176.600 -0.094 0.000 0.884 369 E CA -1.923 54.435 56.400 -0.071 0.000 0.764 369 E CB 2.480 32.165 29.700 -0.025 0.000 1.169 369 E HN 0.415 nan 8.360 nan 0.000 0.413 370 P HA 0.324 nan 4.420 nan 0.000 0.278 370 P C -0.223 176.879 177.300 -0.330 0.000 1.238 370 P CA -0.271 62.704 63.100 -0.210 0.000 0.794 370 P CB 1.062 32.516 31.700 -0.411 0.000 0.955 371 I N 3.182 123.605 120.570 -0.245 0.000 2.390 371 I HA 0.237 4.420 4.170 0.023 0.000 0.283 371 I C 0.164 176.167 176.117 -0.190 0.000 1.016 371 I CA -0.832 60.367 61.300 -0.168 0.000 1.151 371 I CB 0.471 38.449 38.000 -0.038 0.000 1.293 371 I HN 0.261 nan 8.210 nan 0.000 0.458 372 Y N 4.130 124.451 120.300 0.035 0.000 2.289 372 Y HA 0.400 4.963 4.550 0.023 0.000 0.332 372 Y C 0.517 176.399 175.900 -0.029 0.000 1.324 372 Y CA -0.667 57.425 58.100 -0.013 0.000 1.478 372 Y CB 0.578 38.986 38.460 -0.087 0.000 1.378 372 Y HN 0.444 nan 8.280 nan 0.000 0.558 373 E N -0.094 120.204 120.200 0.165 0.000 2.281 373 E HA 0.333 4.697 4.350 0.023 0.000 0.266 373 E C -1.670 174.924 176.600 -0.010 0.000 0.893 373 E CA -0.548 55.889 56.400 0.063 0.000 0.798 373 E CB 0.993 30.730 29.700 0.061 0.000 1.245 373 E HN 0.630 nan 8.360 nan 0.000 0.410 374 T N 4.669 119.195 114.554 -0.047 0.000 2.845 374 T HA 0.505 4.869 4.350 0.023 0.000 0.288 374 T C 0.008 174.670 174.700 -0.062 0.000 0.980 374 T CA -0.301 61.725 62.100 -0.124 0.000 1.071 374 T CB 0.753 69.544 68.868 -0.128 0.000 0.941 374 T HN 0.418 nan 8.240 nan 0.000 0.487 375 M N 3.615 123.170 119.600 -0.075 0.000 2.572 375 M HA 0.402 4.896 4.480 0.023 0.000 0.299 375 M C -2.528 173.760 176.300 -0.020 0.000 1.205 375 M CA -2.497 52.807 55.300 0.007 0.000 0.876 375 M CB 2.920 35.588 32.600 0.114 0.000 1.728 375 M HN 0.295 nan 8.290 nan 0.000 0.458 376 P HA 0.128 nan 4.420 nan 0.000 0.271 376 P C -0.375 176.959 177.300 0.056 0.000 1.216 376 P CA 0.089 63.206 63.100 0.028 0.000 0.771 376 P CB 0.790 32.528 31.700 0.064 0.000 0.864 377 G N 2.493 111.257 108.800 -0.060 0.000 2.546 377 G HA2 0.498 4.471 3.960 0.023 0.000 0.239 377 G HA3 0.498 4.471 3.960 0.023 0.000 0.239 377 G C -1.247 173.707 174.900 0.091 0.000 1.476 377 G CA -0.686 44.273 45.100 -0.235 0.000 1.064 377 G HN 0.690 nan 8.290 nan 0.000 0.561 378 W N -3.306 117.979 121.300 -0.025 0.000 3.573 378 W HA 0.663 5.336 4.660 0.023 0.000 0.306 378 W C 0.081 176.602 176.519 0.003 0.000 1.227 378 W CA -0.640 56.702 57.345 -0.005 0.000 1.212 378 W CB 0.985 30.450 29.460 0.007 0.000 1.331 378 W HN 0.278 nan 8.180 nan 0.000 0.524 379 S N 0.612 116.419 115.700 0.177 0.000 2.478 379 S HA -0.063 4.421 4.470 0.023 0.000 0.222 379 S C 0.494 175.191 174.600 0.162 0.000 1.008 379 S CA 0.362 58.622 58.200 0.100 0.000 0.928 379 S CB -0.197 63.037 63.200 0.057 0.000 0.781 379 S HN 0.581 nan 8.310 nan 0.000 0.518 380 E N 1.607 121.942 120.200 0.225 0.000 2.398 380 E HA 0.215 4.579 4.350 0.023 0.000 0.263 380 E C -0.432 176.325 176.600 0.262 0.000 1.046 380 E CA -0.037 56.479 56.400 0.194 0.000 0.908 380 E CB 0.487 30.273 29.700 0.144 0.000 0.963 380 E HN -0.056 nan 8.360 nan 0.000 0.431 381 S N 0.795 116.610 115.700 0.190 0.000 2.523 381 S HA 0.090 4.574 4.470 0.023 0.000 0.275 381 S C 0.803 175.528 174.600 0.208 0.000 1.281 381 S CA -0.138 58.190 58.200 0.213 0.000 1.050 381 S CB 0.528 63.826 63.200 0.164 0.000 0.937 381 S HN 0.627 nan 8.310 nan 0.000 0.492 382 T N 2.610 117.318 114.554 0.256 0.000 3.044 382 T HA 0.247 4.611 4.350 0.023 0.000 0.260 382 T C 0.336 175.151 174.700 0.192 0.000 1.019 382 T CA -0.397 61.810 62.100 0.179 0.000 0.921 382 T CB -0.376 68.586 68.868 0.157 0.000 1.053 382 T HN 0.488 nan 8.240 nan 0.000 0.533 383 F N 3.168 123.181 119.950 0.104 0.000 2.608 383 F HA 0.399 4.940 4.527 0.023 0.000 0.380 383 F C 1.557 177.393 175.800 0.060 0.000 1.083 383 F CA 1.124 59.174 58.000 0.083 0.000 1.266 383 F CB -0.050 38.995 39.000 0.076 0.000 1.076 383 F HN 0.403 nan 8.300 nan 0.000 0.574 384 G N 3.596 112.007 108.800 -0.650 0.000 2.196 384 G HA2 -0.281 3.693 3.960 0.023 0.000 0.268 384 G HA3 -0.281 3.693 3.960 0.023 0.000 0.268 384 G C 0.090 174.913 174.900 -0.128 0.000 0.975 384 G CA 0.196 45.054 45.100 -0.404 0.000 0.648 384 G HN 0.800 nan 8.290 nan 0.000 0.538 385 V N 0.494 120.372 119.914 -0.061 0.000 2.540 385 V HA 0.219 4.352 4.120 0.023 0.000 0.297 385 V C 1.228 177.300 176.094 -0.037 0.000 1.024 385 V CA 1.415 63.702 62.300 -0.021 0.000 1.105 385 V CB 1.231 33.054 31.823 0.000 0.000 0.938 385 V HN 0.432 nan 8.190 nan 0.000 0.482 386 K N 3.415 123.800 120.400 -0.024 0.000 2.514 386 K HA 0.235 4.569 4.320 0.023 0.000 0.207 386 K C -0.397 176.195 176.600 -0.012 0.000 1.035 386 K CA -0.203 56.071 56.287 -0.022 0.000 1.113 386 K CB 0.299 32.787 32.500 -0.020 0.000 0.846 386 K HN 0.905 nan 8.250 nan 0.000 0.491 387 D N -0.787 119.606 120.400 -0.012 0.000 2.977 387 D HA 0.119 4.773 4.640 0.023 0.000 0.220 387 D C 0.311 176.602 176.300 -0.015 0.000 1.267 387 D CA -0.717 53.278 54.000 -0.010 0.000 0.884 387 D CB 1.097 41.893 40.800 -0.006 0.000 1.667 387 D HN -0.205 nan 8.370 nan 0.000 0.536 388 R N 0.764 121.255 120.500 -0.015 0.000 2.119 388 R HA -0.131 4.223 4.340 0.023 0.000 0.246 388 R C 1.835 178.116 176.300 -0.031 0.000 1.146 388 R CA 1.775 57.861 56.100 -0.024 0.000 0.962 388 R CB -0.459 29.830 30.300 -0.017 0.000 0.863 388 R HN 0.417 nan 8.270 nan 0.000 0.442 389 S N 0.160 115.848 115.700 -0.020 0.000 2.407 389 S HA -0.146 4.337 4.470 0.023 0.000 0.235 389 S C 1.897 176.483 174.600 -0.023 0.000 1.036 389 S CA 1.418 59.607 58.200 -0.019 0.000 1.013 389 S CB -0.341 62.853 63.200 -0.010 0.000 0.820 389 S HN 0.668 nan 8.310 nan 0.000 0.476 390 G N 0.371 109.159 108.800 -0.021 0.000 2.848 390 G HA2 0.227 4.201 3.960 0.023 0.000 0.208 390 G HA3 0.227 4.201 3.960 0.023 0.000 0.208 390 G C 0.228 175.104 174.900 -0.039 0.000 1.152 390 G CA -0.132 44.958 45.100 -0.017 0.000 0.789 390 G HN 0.357 nan 8.290 nan 0.000 0.531 391 L N 2.249 123.431 121.223 -0.069 0.000 2.292 391 L HA 0.316 4.670 4.340 0.023 0.000 0.284 391 L C -1.799 174.969 176.870 -0.171 0.000 1.065 391 L CA -2.071 52.687 54.840 -0.137 0.000 0.806 391 L CB 1.465 43.434 42.059 -0.150 0.000 1.175 391 L HN -0.056 nan 8.230 nan 0.000 0.431 392 P HA -0.047 nan 4.420 nan 0.000 0.267 392 P C -0.016 177.151 177.300 -0.221 0.000 1.200 392 P CA -0.225 62.751 63.100 -0.207 0.000 0.772 392 P CB 1.009 32.565 31.700 -0.239 0.000 0.855 393 Q N 3.410 123.146 119.800 -0.105 0.000 2.112 393 Q HA -0.219 4.135 4.340 0.023 0.000 0.206 393 Q C 2.110 178.065 176.000 -0.075 0.000 0.987 393 Q CA 2.714 58.475 55.803 -0.070 0.000 0.858 393 Q CB -1.265 27.462 28.738 -0.018 0.000 0.905 393 Q HN 0.583 nan 8.270 nan 0.000 0.420 394 A N -0.125 122.668 122.820 -0.046 0.000 1.972 394 A HA -0.053 4.281 4.320 0.023 0.000 0.219 394 A C 2.232 179.743 177.584 -0.121 0.000 1.169 394 A CA 1.808 53.886 52.037 0.069 0.000 0.635 394 A CB -1.006 18.191 19.000 0.327 0.000 0.810 394 A HN 0.525 nan 8.150 nan 0.000 0.446 395 A N -0.196 122.199 122.820 -0.708 0.000 1.898 395 A HA 0.022 4.356 4.320 0.023 0.000 0.216 395 A C 2.123 179.546 177.584 -0.270 0.000 1.181 395 A CA 1.344 52.754 52.037 -1.044 0.000 0.620 395 A CB -0.551 17.698 19.000 -1.252 0.000 0.819 395 A HN 0.461 nan 8.150 nan 0.000 0.442 396 L N -0.421 120.688 121.223 -0.189 0.000 2.083 396 L HA -0.225 4.129 4.340 0.023 0.000 0.209 396 L C 2.238 179.113 176.870 0.008 0.000 1.083 396 L CA 1.709 56.510 54.840 -0.066 0.000 0.752 396 L CB -0.694 41.327 42.059 -0.063 0.000 0.899 396 L HN 0.502 nan 8.230 nan 0.000 0.433 397 N N -1.148 117.574 118.700 0.037 0.000 2.188 397 N HA -0.230 4.524 4.740 0.023 0.000 0.184 397 N C 1.829 177.427 175.510 0.147 0.000 1.018 397 N CA 0.851 53.951 53.050 0.083 0.000 0.858 397 N CB -0.193 38.351 38.487 0.096 0.000 0.989 397 N HN 0.218 nan 8.380 nan 0.000 0.426 398 Y N 1.734 122.078 120.300 0.072 0.000 2.181 398 Y HA -0.080 4.484 4.550 0.023 0.000 0.288 398 Y C 1.835 177.790 175.900 0.092 0.000 1.146 398 Y CA 1.222 59.404 58.100 0.136 0.000 1.164 398 Y CB -0.223 38.412 38.460 0.292 0.000 0.982 398 Y HN 0.024 nan 8.280 nan 0.000 0.515 399 I N -0.047 120.565 120.570 0.071 0.000 2.252 399 I HA -0.253 3.930 4.170 0.023 0.000 0.245 399 I C 2.323 178.413 176.117 -0.044 0.000 1.102 399 I CA 1.600 62.881 61.300 -0.031 0.000 1.385 399 I CB -0.349 37.665 38.000 0.024 0.000 1.064 399 I HN 0.063 nan 8.210 nan 0.000 0.414 400 K N 1.235 121.632 120.400 -0.006 0.000 2.148 400 K HA -0.188 4.146 4.320 0.023 0.000 0.204 400 K C 2.115 178.708 176.600 -0.012 0.000 1.050 400 K CA 1.295 57.582 56.287 -0.001 0.000 0.942 400 K CB -0.170 32.338 32.500 0.012 0.000 0.724 400 K HN -0.069 nan 8.250 nan 0.000 0.446 401 R N 0.749 121.236 120.500 -0.021 0.000 2.066 401 R HA 0.083 4.437 4.340 0.023 0.000 0.232 401 R C 2.048 178.312 176.300 -0.060 0.000 1.131 401 R CA 1.677 57.762 56.100 -0.025 0.000 0.955 401 R CB -0.711 29.588 30.300 -0.002 0.000 0.851 401 R HN 0.330 nan 8.270 nan 0.000 0.432 402 I N 0.596 121.082 120.570 -0.139 0.000 2.163 402 I HA -0.298 3.885 4.170 0.023 0.000 0.243 402 I C 2.044 178.139 176.117 -0.038 0.000 1.085 402 I CA 1.827 63.039 61.300 -0.147 0.000 1.347 402 I CB -0.366 37.474 38.000 -0.266 0.000 1.044 402 I HN 0.325 nan 8.210 nan 0.000 0.408 403 E N 0.520 120.716 120.200 -0.007 0.000 2.110 403 E HA -0.239 4.125 4.350 0.023 0.000 0.193 403 E C 2.087 178.707 176.600 0.033 0.000 0.988 403 E CA 1.213 57.644 56.400 0.051 0.000 0.804 403 E CB -0.092 29.634 29.700 0.044 0.000 0.745 403 E HN 0.553 nan 8.360 nan 0.000 0.458 404 E N 0.738 120.944 120.200 0.011 0.000 2.031 404 E HA -0.152 4.211 4.350 0.023 0.000 0.193 404 E C 2.170 178.774 176.600 0.007 0.000 0.994 404 E CA 0.798 57.202 56.400 0.008 0.000 0.800 404 E CB -0.070 29.632 29.700 0.004 0.000 0.752 404 E HN 0.218 nan 8.360 nan 0.000 0.447 405 L N 0.490 121.715 121.223 0.004 0.000 2.275 405 L HA -0.117 4.237 4.340 0.023 0.000 0.215 405 L C 2.147 179.026 176.870 0.016 0.000 1.119 405 L CA 0.850 55.692 54.840 0.003 0.000 0.790 405 L CB -0.110 41.946 42.059 -0.004 0.000 0.919 405 L HN 0.170 nan 8.230 nan 0.000 0.443 406 T N -1.561 113.020 114.554 0.045 0.000 3.042 406 T HA 0.153 4.517 4.350 0.023 0.000 0.245 406 T C 1.332 176.063 174.700 0.052 0.000 1.029 406 T CA 0.776 62.931 62.100 0.090 0.000 1.120 406 T CB 0.488 69.502 68.868 0.243 0.000 0.917 406 T HN 0.474 nan 8.240 nan 0.000 0.467 407 G N 1.352 110.173 108.800 0.035 0.000 2.143 407 G HA2 -0.206 3.768 3.960 0.023 0.000 0.248 407 G HA3 -0.206 3.768 3.960 0.023 0.000 0.248 407 G C 0.026 174.909 174.900 -0.029 0.000 0.991 407 G CA 0.156 45.254 45.100 -0.003 0.000 0.689 407 G HN 0.554 nan 8.290 nan 0.000 0.522 408 V N 1.930 121.841 119.914 -0.005 0.000 2.588 408 V HA 0.614 4.748 4.120 0.023 0.000 0.304 408 V C -1.856 174.245 176.094 0.010 0.000 1.042 408 V CA -1.569 60.669 62.300 -0.104 0.000 0.877 408 V CB 2.538 34.129 31.823 -0.387 0.000 0.996 408 V HN 0.185 nan 8.190 nan 0.000 0.425 409 P HA 0.337 nan 4.420 nan 0.000 0.275 409 P C -0.671 176.700 177.300 0.118 0.000 1.227 409 P CA -0.144 62.987 63.100 0.050 0.000 0.781 409 P CB 1.263 32.976 31.700 0.023 0.000 0.906 410 I N 3.293 123.950 120.570 0.146 0.000 2.291 410 I HA 0.075 4.259 4.170 0.023 0.000 0.292 410 I C 0.910 177.093 176.117 0.110 0.000 1.064 410 I CA -0.027 61.377 61.300 0.173 0.000 1.269 410 I CB 0.562 38.639 38.000 0.127 0.000 1.418 410 I HN 0.207 nan 8.210 nan 0.000 0.485 411 D N 6.405 126.875 120.400 0.116 0.000 2.333 411 D HA 0.249 4.902 4.640 0.023 0.000 0.208 411 D C 0.388 176.721 176.300 0.056 0.000 0.984 411 D CA 1.057 55.105 54.000 0.080 0.000 0.873 411 D CB 0.807 41.664 40.800 0.094 0.000 0.935 411 D HN 0.354 nan 8.370 nan 0.000 0.521 412 I N 0.769 121.380 120.570 0.067 0.000 2.656 412 I HA 0.322 4.506 4.170 0.023 0.000 0.292 412 I C -0.934 175.213 176.117 0.050 0.000 1.144 412 I CA -0.691 60.636 61.300 0.045 0.000 1.038 412 I CB 2.879 40.901 38.000 0.037 0.000 1.244 412 I HN -0.363 nan 8.210 nan 0.000 0.420 413 I N 3.795 124.386 120.570 0.034 0.000 2.436 413 I HA 0.333 4.517 4.170 0.023 0.000 0.289 413 I C -0.173 175.956 176.117 0.022 0.000 1.010 413 I CA -0.448 60.874 61.300 0.037 0.000 1.098 413 I CB 2.093 40.114 38.000 0.035 0.000 1.266 413 I HN 0.450 nan 8.210 nan 0.000 0.434 414 S N 2.807 118.522 115.700 0.026 0.000 2.462 414 S HA 0.446 4.930 4.470 0.023 0.000 0.294 414 S C 0.545 175.149 174.600 0.007 0.000 1.144 414 S CA -0.391 57.812 58.200 0.005 0.000 1.088 414 S CB 0.744 63.949 63.200 0.008 0.000 1.009 414 S HN 0.766 nan 8.310 nan 0.000 0.484 415 T N 0.928 115.451 114.554 -0.051 0.000 3.200 415 T HA 0.603 4.967 4.350 0.023 0.000 0.284 415 T C 0.455 174.997 174.700 -0.264 0.000 1.009 415 T CA 0.036 62.089 62.100 -0.079 0.000 0.907 415 T CB 0.016 68.832 68.868 -0.086 0.000 1.120 415 T HN 0.930 nan 8.240 nan 0.000 0.534 416 G N 1.725 110.390 108.800 -0.225 0.000 2.387 416 G HA2 0.480 4.454 3.960 0.023 0.000 0.294 416 G HA3 0.480 4.454 3.960 0.023 0.000 0.294 416 G C -2.720 172.129 174.900 -0.084 0.000 1.509 416 G CA -0.773 44.142 45.100 -0.309 0.000 0.806 416 G HN -0.206 nan 8.290 nan 0.000 0.546 417 P HA 0.012 nan 4.420 nan 0.000 0.220 417 P C 0.266 177.580 177.300 0.022 0.000 1.152 417 P CA 0.643 63.772 63.100 0.048 0.000 0.812 417 P CB 0.245 32.005 31.700 0.099 0.000 0.792 418 D N 0.374 120.782 120.400 0.012 0.000 2.423 418 D HA -0.053 4.600 4.640 0.023 0.000 0.238 418 D C 1.481 177.774 176.300 -0.012 0.000 1.142 418 D CA -0.047 53.958 54.000 0.008 0.000 0.884 418 D CB 0.982 41.791 40.800 0.014 0.000 1.199 418 D HN -0.124 nan 8.370 nan 0.000 0.438 419 R N 1.396 121.897 120.500 0.001 0.000 2.119 419 R HA -0.216 4.138 4.340 0.023 0.000 0.246 419 R C 1.871 178.166 176.300 -0.009 0.000 1.146 419 R CA 2.359 58.459 56.100 0.001 0.000 0.962 419 R CB -0.449 29.857 30.300 0.010 0.000 0.863 419 R HN 0.605 nan 8.270 nan 0.000 0.442 420 T N -2.264 112.281 114.554 -0.014 0.000 3.055 420 T HA 0.004 4.367 4.350 0.023 0.000 0.265 420 T C 0.535 175.207 174.700 -0.047 0.000 1.111 420 T CA 0.467 62.554 62.100 -0.021 0.000 1.118 420 T CB 0.002 68.863 68.868 -0.011 0.000 0.909 420 T HN 0.339 nan 8.240 nan 0.000 0.501 421 E N 2.109 122.260 120.200 -0.081 0.000 2.148 421 E HA 0.277 4.641 4.350 0.023 0.000 0.308 421 E C -0.568 175.967 176.600 -0.108 0.000 1.278 421 E CA -0.232 56.079 56.400 -0.149 0.000 1.368 421 E CB -0.112 29.419 29.700 -0.283 0.000 1.229 421 E HN 0.452 nan 8.360 nan 0.000 0.494 422 T N 0.866 115.381 114.554 -0.065 0.000 2.762 422 T HA 0.532 4.896 4.350 0.023 0.000 0.301 422 T C -0.724 173.962 174.700 -0.024 0.000 1.299 422 T CA -1.009 61.069 62.100 -0.037 0.000 1.005 422 T CB 1.343 70.200 68.868 -0.019 0.000 1.377 422 T HN 0.308 nan 8.240 nan 0.000 0.504 423 M N 0.965 120.559 119.600 -0.010 0.000 2.164 423 M HA 0.569 5.063 4.480 0.023 0.000 0.260 423 M C -1.784 174.519 176.300 0.004 0.000 0.974 423 M CA -0.658 54.639 55.300 -0.004 0.000 1.020 423 M CB 0.748 33.345 32.600 -0.006 0.000 1.903 423 M HN 0.412 nan 8.290 nan 0.000 0.469 424 I N 4.868 125.441 120.570 0.005 0.000 2.294 424 I HA 0.131 4.315 4.170 0.023 0.000 0.295 424 I C 0.845 176.967 176.117 0.007 0.000 1.098 424 I CA -0.350 60.954 61.300 0.007 0.000 1.277 424 I CB 0.913 38.917 38.000 0.006 0.000 1.434 424 I HN 0.895 nan 8.210 nan 0.000 0.498 425 L N 5.292 126.522 121.223 0.011 0.000 2.313 425 L HA 0.119 4.473 4.340 0.023 0.000 0.214 425 L C 1.074 177.949 176.870 0.008 0.000 1.119 425 L CA 0.732 55.579 54.840 0.012 0.000 0.809 425 L CB -0.300 41.771 42.059 0.019 0.000 0.933 425 L HN 0.582 nan 8.230 nan 0.000 0.449 426 R N -0.140 120.360 120.500 -0.000 0.000 2.563 426 R HA 0.142 4.495 4.340 0.023 0.000 0.262 426 R C -1.652 174.609 176.300 -0.065 0.000 1.128 426 R CA -0.535 55.554 56.100 -0.019 0.000 0.969 426 R CB 1.725 32.022 30.300 -0.004 0.000 1.251 426 R HN -0.183 nan 8.270 nan 0.000 0.442 427 D N 4.814 125.169 120.400 -0.075 0.000 2.280 427 D HA 0.204 4.858 4.640 0.023 0.000 0.243 427 D C -1.790 174.336 176.300 -0.289 0.000 1.129 427 D CA -2.093 51.839 54.000 -0.115 0.000 0.848 427 D CB 2.085 42.889 40.800 0.006 0.000 1.107 427 D HN 0.268 nan 8.370 nan 0.000 0.471 428 P HA -0.095 nan 4.420 nan 0.000 0.218 428 P C 1.064 177.937 177.300 -0.712 0.000 1.148 428 P CA 0.851 63.262 63.100 -1.149 0.000 0.822 428 P CB 0.096 31.033 31.700 -1.271 0.000 0.784 429 F N -0.342 119.390 119.950 -0.364 0.000 2.259 429 F HA -0.094 4.447 4.527 0.023 0.000 0.298 429 F C 1.950 177.600 175.800 -0.250 0.000 1.088 429 F CA 1.249 59.019 58.000 -0.383 0.000 1.358 429 F CB -0.908 37.909 39.000 -0.305 0.000 1.040 429 F HN -0.058 nan 8.300 nan 0.000 0.505 430 D N -0.160 120.260 120.400 0.033 0.000 2.249 430 D HA 0.102 4.756 4.640 0.023 0.000 0.205 430 D C 1.336 177.631 176.300 -0.008 0.000 0.962 430 D CA 0.620 54.643 54.000 0.039 0.000 0.860 430 D CB -0.196 40.630 40.800 0.044 0.000 0.955 430 D HN 0.139 nan 8.370 nan 0.000 0.505 431 A N 0.000 122.774 122.820 -0.076 0.000 2.254 431 A HA 0.000 4.334 4.320 0.023 0.000 0.244 431 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 431 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486