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 1kkb_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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 N N 0.404 119.160 118.700 0.094 0.000 2.171 2 N HA -0.052 4.687 4.740 -0.002 0.000 0.184 2 N C 0.300 175.973 175.510 0.271 0.000 1.021 2 N CA 0.787 53.941 53.050 0.175 0.000 0.854 2 N CB 0.053 38.726 38.487 0.311 0.000 0.994 2 N HN 0.432 nan 8.380 nan 0.000 0.426 3 N N 1.287 120.125 118.700 0.230 0.000 2.645 3 N HA 0.172 4.910 4.740 -0.002 0.000 0.233 3 N C -0.913 174.732 175.510 0.225 0.000 1.058 3 N CA -0.037 53.197 53.050 0.307 0.000 0.942 3 N CB 1.289 40.017 38.487 0.403 0.000 1.210 3 N HN -0.141 nan 8.380 nan 0.000 0.512 4 V N 2.004 121.975 119.914 0.095 0.000 2.439 4 V HA 0.366 4.485 4.120 -0.002 0.000 0.282 4 V C 0.283 176.470 176.094 0.155 0.000 1.039 4 V CA -0.741 61.547 62.300 -0.020 0.000 0.913 4 V CB 1.845 33.360 31.823 -0.514 0.000 0.983 4 V HN 0.184 nan 8.190 nan 0.000 0.460 5 V N 5.642 125.663 119.914 0.178 0.000 2.417 5 V HA 0.469 4.588 4.120 -0.002 0.000 0.291 5 V C -0.216 175.959 176.094 0.134 0.000 1.024 5 V CA -0.590 61.830 62.300 0.199 0.000 0.861 5 V CB 1.811 33.685 31.823 0.085 0.000 0.985 5 V HN 0.577 nan 8.190 nan 0.000 0.436 6 V N 6.830 126.838 119.914 0.158 0.000 2.378 6 V HA 0.623 4.742 4.120 -0.002 0.000 0.288 6 V C -0.439 175.747 176.094 0.153 0.000 1.016 6 V CA -0.387 61.985 62.300 0.119 0.000 0.840 6 V CB 1.242 33.118 31.823 0.089 0.000 0.994 6 V HN 0.782 nan 8.190 nan 0.000 0.431 7 L N 3.156 124.450 121.223 0.117 0.000 2.359 7 L HA 1.020 5.359 4.340 -0.002 0.000 0.256 7 L C 0.249 177.170 176.870 0.086 0.000 1.026 7 L CA -0.810 54.111 54.840 0.135 0.000 0.828 7 L CB 1.347 43.503 42.059 0.162 0.000 1.406 7 L HN 0.489 nan 8.230 nan 0.000 0.413 8 G N -0.725 108.122 108.800 0.078 0.000 2.349 8 G HA2 0.432 4.390 3.960 -0.002 0.000 0.281 8 G HA3 0.432 4.390 3.960 -0.002 0.000 0.281 8 G C 0.683 175.595 174.900 0.021 0.000 1.182 8 G CA 0.279 45.403 45.100 0.040 0.000 0.899 8 G HN 1.008 nan 8.290 nan 0.000 0.455 9 T N 0.144 114.715 114.554 0.028 0.000 3.067 9 T HA 0.043 4.392 4.350 -0.002 0.000 0.261 9 T C 1.387 176.014 174.700 -0.121 0.000 1.110 9 T CA 0.877 62.986 62.100 0.016 0.000 1.113 9 T CB 0.138 69.106 68.868 0.167 0.000 0.917 9 T HN 0.490 nan 8.240 nan 0.000 0.499 10 Q N -0.571 119.126 119.800 -0.173 0.000 3.062 10 Q HA 0.366 4.705 4.340 -0.002 0.000 0.229 10 Q C 0.280 175.973 176.000 -0.511 0.000 1.163 10 Q CA -0.447 55.111 55.803 -0.409 0.000 0.322 10 Q CB 0.599 29.218 28.738 -0.198 0.000 5.731 10 Q HN 0.439 nan 8.270 nan 0.000 0.328 11 W N 1.139 122.379 121.300 -0.101 0.000 2.145 11 W HA 0.485 5.144 4.660 -0.002 0.000 0.370 11 W C -0.030 176.438 176.519 -0.085 0.000 0.850 11 W CA 0.400 57.677 57.345 -0.112 0.000 2.615 11 W CB 0.347 29.683 29.460 -0.207 0.000 1.376 11 W HN 0.725 nan 8.180 nan 0.000 0.654 12 G N 1.858 110.718 108.800 0.101 0.000 2.829 12 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.628 12 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.628 12 G C 0.106 175.034 174.900 0.047 0.000 1.412 12 G CA -0.146 44.998 45.100 0.074 0.000 0.864 12 G HN 0.225 nan 8.290 nan 0.000 0.544 13 D N -1.079 119.337 120.400 0.026 0.000 2.945 13 D HA -0.148 4.490 4.640 -0.002 0.000 0.225 13 D C 1.144 177.419 176.300 -0.042 0.000 1.158 13 D CA 1.729 55.727 54.000 -0.003 0.000 0.805 13 D CB -0.976 39.822 40.800 -0.005 0.000 1.098 13 D HN 0.752 nan 8.370 nan 0.000 0.426 14 E N -0.027 120.145 120.200 -0.047 0.000 2.371 14 E HA 0.312 4.661 4.350 -0.002 0.000 0.194 14 E C 1.491 178.053 176.600 -0.064 0.000 1.012 14 E CA 0.884 57.245 56.400 -0.065 0.000 0.860 14 E CB 0.318 29.993 29.700 -0.041 0.000 0.811 14 E HN 0.450 nan 8.360 nan 0.000 0.502 15 G N 1.000 109.753 108.800 -0.079 0.000 2.797 15 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.192 15 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.192 15 G C 0.416 175.247 174.900 -0.114 0.000 1.101 15 G CA 0.035 45.087 45.100 -0.081 0.000 0.930 15 G HN 0.105 nan 8.290 nan 0.000 0.512 16 K N -0.303 119.959 120.400 -0.229 0.000 2.137 16 K HA 0.104 4.422 4.320 -0.002 0.000 0.202 16 K C 2.793 179.250 176.600 -0.238 0.000 1.052 16 K CA 0.974 57.107 56.287 -0.256 0.000 0.961 16 K CB -0.140 32.147 32.500 -0.356 0.000 0.741 16 K HN 0.445 nan 8.250 nan 0.000 0.452 17 G N 2.275 110.874 108.800 -0.334 0.000 2.491 17 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.218 17 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.218 17 G C 1.415 176.309 174.900 -0.011 0.000 1.180 17 G CA 1.074 46.136 45.100 -0.063 0.000 0.774 17 G HN 0.231 nan 8.290 nan 0.000 0.562 18 K N -0.040 120.343 120.400 -0.028 0.000 2.103 18 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 18 K C 2.374 178.973 176.600 -0.002 0.000 1.048 18 K CA 1.151 57.434 56.287 -0.008 0.000 0.930 18 K CB -0.157 32.335 32.500 -0.014 0.000 0.716 18 K HN 0.270 nan 8.250 nan 0.000 0.444 19 I N 0.870 121.434 120.570 -0.011 0.000 2.406 19 I HA -0.165 4.004 4.170 -0.002 0.000 0.249 19 I C 2.397 178.526 176.117 0.019 0.000 1.122 19 I CA 0.675 61.977 61.300 0.002 0.000 1.431 19 I CB -1.107 36.893 38.000 -0.000 0.000 1.087 19 I HN -0.043 nan 8.210 nan 0.000 0.424 20 V N 1.651 121.581 119.914 0.026 0.000 2.237 20 V HA -0.309 3.809 4.120 -0.002 0.000 0.245 20 V C 2.511 178.642 176.094 0.061 0.000 1.046 20 V CA 2.343 64.677 62.300 0.056 0.000 1.007 20 V CB -0.735 31.137 31.823 0.082 0.000 0.638 20 V HN 0.477 nan 8.190 nan 0.000 0.445 21 D N -0.176 120.255 120.400 0.050 0.000 2.133 21 D HA -0.217 4.422 4.640 -0.002 0.000 0.195 21 D C 2.182 178.509 176.300 0.044 0.000 0.997 21 D CA 1.806 55.834 54.000 0.045 0.000 0.840 21 D CB 0.041 40.862 40.800 0.035 0.000 0.947 21 D HN 0.298 nan 8.370 nan 0.000 0.452 22 L N 1.044 122.289 121.223 0.036 0.000 1.943 22 L HA -0.190 4.149 4.340 -0.002 0.000 0.215 22 L C 2.393 179.299 176.870 0.059 0.000 1.074 22 L CA 1.567 56.428 54.840 0.035 0.000 0.759 22 L CB -1.082 40.990 42.059 0.021 0.000 0.888 22 L HN 0.105 nan 8.230 nan 0.000 0.433 23 L N 0.012 121.277 121.223 0.070 0.000 2.362 23 L HA -0.111 4.228 4.340 -0.002 0.000 0.219 23 L C 2.445 179.455 176.870 0.233 0.000 1.134 23 L CA 1.750 56.668 54.840 0.130 0.000 0.807 23 L CB -2.381 39.711 42.059 0.055 0.000 0.927 23 L HN 0.594 nan 8.230 nan 0.000 0.447 24 T N -3.474 111.176 114.554 0.159 0.000 3.025 24 T HA -0.210 4.138 4.350 -0.002 0.000 0.270 24 T C 1.596 176.351 174.700 0.093 0.000 1.126 24 T CA 0.961 63.148 62.100 0.145 0.000 1.105 24 T CB -0.235 68.686 68.868 0.088 0.000 0.884 24 T HN 0.316 nan 8.240 nan 0.000 0.522 25 E N 1.777 122.027 120.200 0.084 0.000 2.108 25 E HA -0.257 4.092 4.350 -0.002 0.000 0.203 25 E C 2.073 178.668 176.600 -0.008 0.000 1.022 25 E CA 1.581 58.003 56.400 0.037 0.000 0.823 25 E CB -0.064 29.665 29.700 0.049 0.000 0.744 25 E HN 0.590 nan 8.360 nan 0.000 0.456 26 R N -0.608 119.885 120.500 -0.012 0.000 2.362 26 R HA 0.353 4.691 4.340 -0.002 0.000 0.227 26 R C -0.147 176.041 176.300 -0.187 0.000 0.905 26 R CA 0.199 56.226 56.100 -0.121 0.000 1.067 26 R CB 0.943 31.203 30.300 -0.067 0.000 1.078 26 R HN 0.034 nan 8.270 nan 0.000 0.516 27 A N 1.140 123.910 122.820 -0.083 0.000 2.354 27 A HA 0.185 4.503 4.320 -0.002 0.000 0.269 27 A C 0.730 178.258 177.584 -0.094 0.000 1.109 27 A CA -0.306 51.716 52.037 -0.025 0.000 0.800 27 A CB 0.717 19.799 19.000 0.136 0.000 1.045 27 A HN -0.037 nan 8.150 nan 0.000 0.489 28 K N 0.583 120.902 120.400 -0.135 0.000 2.242 28 K HA 0.105 4.423 4.320 -0.002 0.000 0.200 28 K C -0.902 175.360 176.600 -0.563 0.000 1.050 28 K CA 1.155 57.212 56.287 -0.383 0.000 0.981 28 K CB 0.005 32.235 32.500 -0.450 0.000 0.795 28 K HN 0.727 nan 8.250 nan 0.000 0.477 29 Y N -0.932 119.364 120.300 -0.007 0.000 2.512 29 Y HA 0.414 4.963 4.550 -0.002 0.000 0.348 29 Y C -0.551 175.320 175.900 -0.048 0.000 0.990 29 Y CA -1.114 56.971 58.100 -0.025 0.000 1.033 29 Y CB 2.192 40.629 38.460 -0.039 0.000 1.259 29 Y HN -0.429 nan 8.280 nan 0.000 0.461 30 V N 3.259 123.252 119.914 0.132 0.000 2.638 30 V HA 0.684 4.803 4.120 -0.002 0.000 0.306 30 V C -1.053 175.081 176.094 0.067 0.000 1.052 30 V CA -0.863 61.472 62.300 0.058 0.000 0.885 30 V CB 1.915 33.784 31.823 0.076 0.000 0.999 30 V HN 0.552 nan 8.190 nan 0.000 0.424 31 V N 4.243 124.182 119.914 0.042 0.000 2.656 31 V HA 0.623 4.741 4.120 -0.002 0.000 0.307 31 V C -0.286 175.953 176.094 0.242 0.000 1.051 31 V CA -0.970 61.422 62.300 0.153 0.000 0.893 31 V CB 2.174 34.138 31.823 0.235 0.000 0.999 31 V HN 0.718 nan 8.190 nan 0.000 0.426 32 R N 2.423 123.028 120.500 0.175 0.000 2.312 32 R HA 0.339 4.678 4.340 -0.002 0.000 0.311 32 R C -0.067 176.313 176.300 0.134 0.000 1.004 32 R CA -0.335 55.821 56.100 0.093 0.000 0.902 32 R CB 1.319 31.628 30.300 0.015 0.000 1.073 32 R HN 0.966 nan 8.270 nan 0.000 0.457 33 Y N 0.200 120.603 120.300 0.173 0.000 2.467 33 Y HA 0.201 4.750 4.550 -0.002 0.000 0.250 33 Y C -0.243 175.733 175.900 0.126 0.000 1.155 33 Y CA -0.455 57.731 58.100 0.144 0.000 1.249 33 Y CB 0.555 39.088 38.460 0.122 0.000 1.146 33 Y HN 0.474 nan 8.280 nan 0.000 0.524 34 Q N -0.854 118.767 119.800 -0.298 0.000 2.919 34 Q HA 0.610 4.949 4.340 -0.002 0.000 0.323 34 Q C -0.059 175.906 176.000 -0.058 0.000 0.829 34 Q CA -0.882 54.881 55.803 -0.065 0.000 0.803 34 Q CB 0.594 29.334 28.738 0.003 0.000 1.423 34 Q HN 0.779 nan 8.270 nan 0.000 0.478 35 G N -1.235 107.637 108.800 0.120 0.000 2.568 35 G HA2 0.379 4.337 3.960 -0.002 0.000 0.222 35 G HA3 0.379 4.337 3.960 -0.002 0.000 0.222 35 G C 0.063 175.016 174.900 0.088 0.000 1.321 35 G CA 0.094 45.255 45.100 0.102 0.000 0.893 35 G HN 1.768 nan 8.290 nan 0.000 0.569 36 G N -2.832 105.996 108.800 0.045 0.000 2.894 36 G HA2 0.626 4.585 3.960 -0.002 0.000 0.164 36 G HA3 0.626 4.585 3.960 -0.002 0.000 0.164 36 G C 0.399 175.360 174.900 0.102 0.000 1.180 36 G CA 0.837 45.980 45.100 0.071 0.000 0.997 36 G HN 1.838 nan 8.290 nan 0.000 0.572 37 H N 1.034 120.086 119.070 -0.031 0.000 2.537 37 H HA 0.147 4.702 4.556 -0.002 0.000 0.295 37 H C 1.002 176.328 175.328 -0.003 0.000 1.054 37 H CA 0.434 56.476 56.048 -0.010 0.000 1.156 37 H CB -0.500 29.231 29.762 -0.052 0.000 1.468 37 H HN 0.375 nan 8.280 nan 0.000 0.551 38 N N 0.935 119.546 118.700 -0.149 0.000 2.446 38 N HA 0.035 4.774 4.740 -0.002 0.000 0.179 38 N C 0.762 176.281 175.510 0.015 0.000 1.054 38 N CA 0.458 53.435 53.050 -0.121 0.000 0.905 38 N CB -0.036 38.392 38.487 -0.099 0.000 0.973 38 N HN 0.365 nan 8.380 nan 0.000 0.448 39 A N -0.293 122.555 122.820 0.047 0.000 2.272 39 A HA 0.699 5.018 4.320 -0.002 0.000 0.275 39 A C 0.643 178.320 177.584 0.155 0.000 1.096 39 A CA -0.115 51.964 52.037 0.070 0.000 0.822 39 A CB 0.263 19.208 19.000 -0.091 0.000 1.088 39 A HN 0.330 nan 8.150 nan 0.000 0.495 40 G N -0.083 108.797 108.800 0.132 0.000 4.412 40 G HA2 0.414 4.373 3.960 -0.002 0.000 0.262 40 G HA3 0.414 4.373 3.960 -0.002 0.000 0.262 40 G C -0.534 174.416 174.900 0.084 0.000 1.142 40 G CA -0.372 44.735 45.100 0.011 0.000 0.783 40 G HN 0.814 nan 8.290 nan 0.000 0.533 41 H N 1.584 120.601 119.070 -0.089 0.000 3.215 41 H HA 0.139 4.694 4.556 -0.002 0.000 0.253 41 H C 0.083 175.371 175.328 -0.065 0.000 1.102 41 H CA -0.072 55.945 56.048 -0.051 0.000 1.482 41 H CB 0.651 30.398 29.762 -0.024 0.000 1.542 41 H HN 0.104 nan 8.280 nan 0.000 0.498 42 T N 5.912 120.500 114.554 0.057 0.000 2.761 42 T HA 0.221 4.570 4.350 -0.002 0.000 0.296 42 T C 0.504 175.219 174.700 0.025 0.000 0.934 42 T CA -0.480 61.633 62.100 0.023 0.000 1.091 42 T CB 0.401 69.283 68.868 0.024 0.000 0.896 42 T HN 0.335 nan 8.240 nan 0.000 0.515 43 L N 3.526 124.762 121.223 0.022 0.000 2.317 43 L HA 0.705 5.044 4.340 -0.002 0.000 0.281 43 L C -0.490 176.394 176.870 0.023 0.000 1.024 43 L CA -1.122 53.731 54.840 0.023 0.000 0.810 43 L CB 1.801 43.874 42.059 0.024 0.000 1.240 43 L HN 0.302 nan 8.230 nan 0.000 0.427 44 V N 4.782 124.710 119.914 0.024 0.000 2.419 44 V HA 0.409 4.527 4.120 -0.002 0.000 0.287 44 V C -0.232 175.877 176.094 0.025 0.000 1.017 44 V CA -0.148 62.169 62.300 0.029 0.000 0.844 44 V CB 1.923 33.770 31.823 0.040 0.000 1.011 44 V HN 0.517 nan 8.190 nan 0.000 0.429 45 I N 4.460 125.044 120.570 0.024 0.000 2.355 45 I HA 0.427 4.595 4.170 -0.002 0.000 0.288 45 I C 0.796 176.927 176.117 0.024 0.000 0.999 45 I CA -0.496 60.817 61.300 0.021 0.000 1.163 45 I CB 1.157 39.168 38.000 0.018 0.000 1.316 45 I HN 0.701 nan 8.210 nan 0.000 0.454 46 N N 4.716 123.432 118.700 0.027 0.000 2.714 46 N HA -0.206 4.533 4.740 -0.002 0.000 0.250 46 N C 0.774 176.306 175.510 0.037 0.000 1.117 46 N CA 1.330 54.398 53.050 0.031 0.000 0.719 46 N CB -0.588 37.913 38.487 0.024 0.000 1.081 46 N HN 1.141 nan 8.380 nan 0.000 0.557 47 G N -0.769 108.057 108.800 0.044 0.000 2.132 47 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.234 47 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.234 47 G C -0.352 174.570 174.900 0.038 0.000 0.989 47 G CA 0.336 45.465 45.100 0.049 0.000 0.676 47 G HN 0.668 nan 8.290 nan 0.000 0.522 48 E N 0.470 120.689 120.200 0.031 0.000 2.129 48 E HA 0.470 4.818 4.350 -0.002 0.000 0.268 48 E C 0.158 176.773 176.600 0.025 0.000 0.900 48 E CA -0.808 55.607 56.400 0.025 0.000 0.755 48 E CB 0.603 30.315 29.700 0.020 0.000 1.117 48 E HN 0.242 nan 8.360 nan 0.000 0.410 49 K N 2.607 123.022 120.400 0.025 0.000 2.154 49 K HA 0.304 4.623 4.320 -0.002 0.000 0.264 49 K C -1.127 175.483 176.600 0.017 0.000 1.008 49 K CA -0.059 56.242 56.287 0.023 0.000 0.937 49 K CB 1.185 33.701 32.500 0.026 0.000 1.002 49 K HN 0.470 nan 8.250 nan 0.000 0.469 50 T N 1.937 116.498 114.554 0.012 0.000 3.170 50 T HA 0.185 4.533 4.350 -0.002 0.000 0.315 50 T C -1.109 173.580 174.700 -0.019 0.000 0.967 50 T CA -0.686 61.416 62.100 0.003 0.000 1.024 50 T CB 1.253 70.125 68.868 0.007 0.000 1.018 50 T HN 0.239 nan 8.240 nan 0.000 0.449 51 V N 5.099 124.985 119.914 -0.045 0.000 2.364 51 V HA 0.422 4.541 4.120 -0.002 0.000 0.272 51 V C 0.121 176.064 176.094 -0.252 0.000 1.036 51 V CA -0.677 61.539 62.300 -0.140 0.000 0.880 51 V CB 0.813 32.542 31.823 -0.157 0.000 0.991 51 V HN 0.721 nan 8.190 nan 0.000 0.460 52 L N 5.013 126.097 121.223 -0.231 0.000 2.325 52 L HA 0.567 4.906 4.340 -0.002 0.000 0.279 52 L C 0.806 177.456 176.870 -0.366 0.000 1.054 52 L CA -0.558 54.163 54.840 -0.198 0.000 0.804 52 L CB 1.322 43.344 42.059 -0.062 0.000 1.200 52 L HN 0.723 nan 8.230 nan 0.000 0.436 53 H N 1.960 121.011 119.070 -0.031 0.000 2.162 53 H HA 0.096 4.651 4.556 -0.002 0.000 0.228 53 H C 1.111 176.395 175.328 -0.074 0.000 0.941 53 H CA 0.367 56.392 56.048 -0.039 0.000 1.213 53 H CB 0.754 30.540 29.762 0.041 0.000 1.318 53 H HN 0.437 nan 8.280 nan 0.000 0.496 54 L N 1.310 122.603 121.223 0.116 0.000 2.408 54 L HA 0.225 4.563 4.340 -0.002 0.000 0.215 54 L C 0.225 177.090 176.870 -0.008 0.000 1.081 54 L CA 0.542 55.404 54.840 0.036 0.000 0.840 54 L CB 0.183 42.265 42.059 0.038 0.000 1.002 54 L HN -0.013 nan 8.230 nan 0.000 0.468 55 I N 2.487 123.058 120.570 0.001 0.000 2.533 55 I HA 0.188 4.357 4.170 -0.002 0.000 0.284 55 I C -1.938 174.175 176.117 -0.006 0.000 1.109 55 I CA -2.573 58.728 61.300 0.001 0.000 1.412 55 I CB -0.257 37.750 38.000 0.012 0.000 1.396 55 I HN 0.046 nan 8.210 nan 0.000 0.543 56 P HA 0.028 nan 4.420 nan 0.000 0.265 56 P C 0.592 177.926 177.300 0.057 0.000 1.187 56 P CA 0.214 63.340 63.100 0.043 0.000 0.766 56 P CB 0.441 32.178 31.700 0.061 0.000 0.820 57 S N 1.778 117.536 115.700 0.096 0.000 2.723 57 S HA 0.013 4.482 4.470 -0.002 0.000 0.231 57 S C 1.516 176.158 174.600 0.069 0.000 0.967 57 S CA 0.912 59.170 58.200 0.096 0.000 0.958 57 S CB -0.868 62.418 63.200 0.144 0.000 0.778 57 S HN 0.719 nan 8.310 nan 0.000 0.537 58 G N 0.080 108.916 108.800 0.061 0.000 3.690 58 G HA2 0.213 4.172 3.960 -0.002 0.000 0.283 58 G HA3 0.213 4.172 3.960 -0.002 0.000 0.283 58 G C 0.741 175.660 174.900 0.032 0.000 1.057 58 G CA -0.302 44.826 45.100 0.048 0.000 0.821 58 G HN 0.444 nan 8.290 nan 0.000 0.526 59 I N 0.277 120.866 120.570 0.031 0.000 2.761 59 I HA 0.187 4.356 4.170 -0.002 0.000 0.261 59 I C 1.635 177.761 176.117 0.014 0.000 1.198 59 I CA 0.809 62.122 61.300 0.022 0.000 1.482 59 I CB 0.246 38.260 38.000 0.022 0.000 1.100 59 I HN 0.091 nan 8.210 nan 0.000 0.445 60 L N 1.225 122.457 121.223 0.016 0.000 2.783 60 L HA 0.278 4.616 4.340 -0.002 0.000 0.236 60 L C 0.103 176.977 176.870 0.006 0.000 1.225 60 L CA -0.040 54.806 54.840 0.011 0.000 1.026 60 L CB -0.527 41.540 42.059 0.014 0.000 1.314 60 L HN -0.017 nan 8.230 nan 0.000 0.489 61 R N 0.521 121.023 120.500 0.002 0.000 2.435 61 R HA 0.111 4.450 4.340 -0.002 0.000 0.308 61 R C 0.631 176.919 176.300 -0.020 0.000 0.975 61 R CA -0.358 55.739 56.100 -0.006 0.000 0.867 61 R CB 2.171 32.470 30.300 -0.003 0.000 1.171 61 R HN -0.066 nan 8.270 nan 0.000 0.470 62 E N 3.537 123.723 120.200 -0.023 0.000 2.136 62 E HA -0.289 4.060 4.350 -0.002 0.000 0.202 62 E C 1.169 177.739 176.600 -0.050 0.000 1.019 62 E CA 2.419 58.800 56.400 -0.031 0.000 0.819 62 E CB 0.068 29.751 29.700 -0.029 0.000 0.739 62 E HN 0.678 nan 8.360 nan 0.000 0.458 63 N N 0.150 118.814 118.700 -0.061 0.000 2.457 63 N HA -0.058 4.681 4.740 -0.002 0.000 0.180 63 N C -0.051 175.383 175.510 -0.127 0.000 1.050 63 N CA 0.602 53.596 53.050 -0.093 0.000 0.906 63 N CB 0.037 38.467 38.487 -0.096 0.000 0.968 63 N HN 0.063 nan 8.380 nan 0.000 0.445 64 V N 1.658 121.514 119.914 -0.096 0.000 2.439 64 V HA 0.185 4.304 4.120 -0.002 0.000 0.282 64 V C 0.146 176.183 176.094 -0.095 0.000 1.039 64 V CA -0.500 61.734 62.300 -0.111 0.000 0.913 64 V CB 1.444 33.240 31.823 -0.045 0.000 0.983 64 V HN 0.082 nan 8.190 nan 0.000 0.460 65 T N 3.688 118.152 114.554 -0.149 0.000 2.727 65 T HA 0.228 4.577 4.350 -0.002 0.000 0.298 65 T C 0.306 175.060 174.700 0.090 0.000 0.942 65 T CA -0.019 62.066 62.100 -0.025 0.000 0.997 65 T CB 0.762 69.636 68.868 0.009 0.000 0.917 65 T HN 0.633 nan 8.240 nan 0.000 0.487 66 S N 3.270 119.015 115.700 0.075 0.000 2.545 66 S HA 0.524 4.993 4.470 -0.002 0.000 0.275 66 S C 0.024 174.689 174.600 0.108 0.000 1.299 66 S CA -0.556 57.696 58.200 0.086 0.000 1.048 66 S CB 0.135 63.369 63.200 0.056 0.000 0.938 66 S HN 0.507 nan 8.310 nan 0.000 0.496 67 I N 3.449 124.089 120.570 0.115 0.000 2.545 67 I HA 0.438 4.606 4.170 -0.002 0.000 0.292 67 I C -0.770 175.404 176.117 0.095 0.000 1.040 67 I CA -0.419 60.946 61.300 0.108 0.000 1.068 67 I CB 1.845 39.916 38.000 0.118 0.000 1.251 67 I HN 0.474 nan 8.210 nan 0.000 0.424 68 I N 5.313 125.930 120.570 0.078 0.000 2.347 68 I HA 0.326 4.495 4.170 -0.002 0.000 0.283 68 I C 0.899 177.063 176.117 0.078 0.000 1.058 68 I CA -0.270 61.070 61.300 0.066 0.000 1.202 68 I CB 0.977 39.000 38.000 0.038 0.000 1.386 68 I HN 0.659 nan 8.210 nan 0.000 0.475 69 G N 4.306 113.172 108.800 0.109 0.000 2.667 69 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.250 69 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.250 69 G C 1.116 176.073 174.900 0.096 0.000 1.212 69 G CA -0.442 44.730 45.100 0.120 0.000 0.874 69 G HN 0.790 nan 8.290 nan 0.000 0.561 70 N N 0.051 118.807 118.700 0.093 0.000 2.258 70 N HA -0.141 4.598 4.740 -0.002 0.000 0.187 70 N C 1.978 177.542 175.510 0.091 0.000 1.012 70 N CA 1.563 54.658 53.050 0.076 0.000 0.870 70 N CB -0.440 38.090 38.487 0.072 0.000 0.977 70 N HN 0.521 nan 8.380 nan 0.000 0.434 71 G N 1.149 110.028 108.800 0.132 0.000 2.432 71 G HA2 -0.049 3.909 3.960 -0.002 0.000 0.219 71 G HA3 -0.049 3.909 3.960 -0.002 0.000 0.219 71 G C 0.679 175.691 174.900 0.187 0.000 1.135 71 G CA 0.211 45.422 45.100 0.185 0.000 0.767 71 G HN 0.224 nan 8.290 nan 0.000 0.550 72 V N 1.688 121.661 119.914 0.099 0.000 2.585 72 V HA 0.197 4.316 4.120 -0.002 0.000 0.296 72 V C 0.626 176.674 176.094 -0.078 0.000 1.035 72 V CA -0.601 61.717 62.300 0.030 0.000 1.084 72 V CB 1.238 33.072 31.823 0.018 0.000 0.953 72 V HN 0.254 nan 8.190 nan 0.000 0.483 73 V N 4.948 124.735 119.914 -0.212 0.000 2.389 73 V HA 0.477 4.595 4.120 -0.002 0.000 0.264 73 V C -0.193 175.818 176.094 -0.139 0.000 1.049 73 V CA -0.417 61.699 62.300 -0.307 0.000 0.932 73 V CB 0.703 32.156 31.823 -0.616 0.000 1.011 73 V HN 0.680 nan 8.190 nan 0.000 0.475 74 L N 4.947 126.108 121.223 -0.104 0.000 2.265 74 L HA 0.482 4.821 4.340 -0.002 0.000 0.288 74 L C 0.710 177.523 176.870 -0.095 0.000 1.058 74 L CA 0.059 54.852 54.840 -0.079 0.000 0.809 74 L CB 1.622 43.645 42.059 -0.060 0.000 1.179 74 L HN 0.881 nan 8.230 nan 0.000 0.429 75 S N 6.389 121.999 115.700 -0.150 0.000 2.415 75 S HA 0.336 4.805 4.470 -0.002 0.000 0.313 75 S C -1.566 172.919 174.600 -0.193 0.000 1.067 75 S CA -1.498 56.577 58.200 -0.208 0.000 1.099 75 S CB 0.953 63.883 63.200 -0.450 0.000 0.991 75 S HN 0.481 nan 8.310 nan 0.000 0.491 76 P HA -0.218 nan 4.420 nan 0.000 0.218 76 P C 1.428 178.661 177.300 -0.111 0.000 1.154 76 P CA 1.956 64.993 63.100 -0.105 0.000 0.872 76 P CB 0.092 31.740 31.700 -0.087 0.000 0.790 77 A N -0.509 122.236 122.820 -0.126 0.000 1.877 77 A HA -0.134 4.184 4.320 -0.002 0.000 0.216 77 A C 2.336 179.838 177.584 -0.136 0.000 1.186 77 A CA 2.279 54.247 52.037 -0.115 0.000 0.620 77 A CB -1.611 17.324 19.000 -0.108 0.000 0.822 77 A HN 0.214 nan 8.150 nan 0.000 0.443 78 A N -0.595 122.089 122.820 -0.227 0.000 1.873 78 A HA -0.001 4.317 4.320 -0.002 0.000 0.215 78 A C 2.132 179.634 177.584 -0.136 0.000 1.186 78 A CA 1.726 53.618 52.037 -0.241 0.000 0.616 78 A CB -0.677 18.001 19.000 -0.537 0.000 0.823 78 A HN 0.674 nan 8.150 nan 0.000 0.442 79 L N -0.607 120.537 121.223 -0.132 0.000 1.989 79 L HA -0.197 4.141 4.340 -0.002 0.000 0.211 79 L C 2.397 179.238 176.870 -0.049 0.000 1.071 79 L CA 2.261 57.058 54.840 -0.073 0.000 0.749 79 L CB -0.610 41.407 42.059 -0.069 0.000 0.890 79 L HN 0.322 nan 8.230 nan 0.000 0.431 80 M N -0.433 119.133 119.600 -0.056 0.000 2.108 80 M HA -0.241 4.238 4.480 -0.002 0.000 0.261 80 M C 2.293 178.575 176.300 -0.030 0.000 1.066 80 M CA 2.065 57.341 55.300 -0.040 0.000 1.107 80 M CB -1.250 31.324 32.600 -0.045 0.000 1.356 80 M HN 0.356 nan 8.290 nan 0.000 0.406 81 K N 0.826 121.203 120.400 -0.038 0.000 1.991 81 K HA -0.188 4.131 4.320 -0.002 0.000 0.212 81 K C 1.769 178.369 176.600 0.000 0.000 1.049 81 K CA 2.026 58.300 56.287 -0.022 0.000 0.932 81 K CB -0.208 32.273 32.500 -0.033 0.000 0.717 81 K HN 0.370 nan 8.250 nan 0.000 0.441 82 E N 0.140 120.345 120.200 0.009 0.000 2.058 82 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 82 E C 2.176 178.787 176.600 0.019 0.000 0.997 82 E CA 1.895 58.315 56.400 0.033 0.000 0.801 82 E CB -0.165 29.564 29.700 0.049 0.000 0.746 82 E HN 0.363 nan 8.360 nan 0.000 0.450 83 M N 0.723 120.327 119.600 0.006 0.000 2.163 83 M HA -0.283 4.196 4.480 -0.002 0.000 0.258 83 M C 2.280 178.583 176.300 0.004 0.000 1.071 83 M CA 1.876 57.178 55.300 0.004 0.000 1.093 83 M CB -0.554 32.044 32.600 -0.003 0.000 1.285 83 M HN -0.036 nan 8.290 nan 0.000 0.420 84 K N 0.292 120.692 120.400 0.001 0.000 2.059 84 K HA -0.208 4.111 4.320 -0.002 0.000 0.212 84 K C 1.755 178.359 176.600 0.006 0.000 1.050 84 K CA 1.955 58.243 56.287 0.002 0.000 0.927 84 K CB -0.323 32.177 32.500 -0.001 0.000 0.714 84 K HN 0.452 nan 8.250 nan 0.000 0.447 85 E N 0.578 120.785 120.200 0.011 0.000 2.085 85 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 85 E C 2.056 178.665 176.600 0.015 0.000 0.994 85 E CA 1.163 57.573 56.400 0.016 0.000 0.801 85 E CB -0.166 29.550 29.700 0.027 0.000 0.743 85 E HN 0.295 nan 8.360 nan 0.000 0.453 86 L N 0.669 121.900 121.223 0.014 0.000 2.095 86 L HA -0.099 4.240 4.340 -0.002 0.000 0.204 86 L C 2.316 179.191 176.870 0.008 0.000 1.080 86 L CA 0.876 55.723 54.840 0.012 0.000 0.759 86 L CB -0.365 41.701 42.059 0.012 0.000 0.914 86 L HN 0.067 nan 8.230 nan 0.000 0.439 87 E N 0.341 120.545 120.200 0.006 0.000 2.118 87 E HA -0.236 4.112 4.350 -0.002 0.000 0.195 87 E C 1.402 178.004 176.600 0.004 0.000 0.992 87 E CA 1.254 57.656 56.400 0.004 0.000 0.804 87 E CB -0.069 29.633 29.700 0.002 0.000 0.741 87 E HN 0.412 nan 8.360 nan 0.000 0.458 88 D N 0.016 120.419 120.400 0.005 0.000 2.348 88 D HA -0.057 4.581 4.640 -0.002 0.000 0.216 88 D C 0.709 177.012 176.300 0.006 0.000 0.970 88 D CA 0.736 54.739 54.000 0.005 0.000 0.889 88 D CB 0.097 40.900 40.800 0.006 0.000 0.912 88 D HN 0.086 nan 8.370 nan 0.000 0.524 89 R N -1.005 119.499 120.500 0.006 0.000 2.652 89 R HA 0.354 4.693 4.340 -0.002 0.000 0.372 89 R C 0.987 177.290 176.300 0.005 0.000 1.104 89 R CA 0.175 56.279 56.100 0.007 0.000 1.072 89 R CB 0.758 31.063 30.300 0.009 0.000 1.367 89 R HN -0.030 nan 8.270 nan 0.000 0.577 90 G N 1.239 110.042 108.800 0.004 0.000 2.162 90 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 90 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 90 G C 0.036 174.937 174.900 0.002 0.000 0.976 90 G CA -0.073 45.028 45.100 0.002 0.000 0.655 90 G HN 0.263 nan 8.290 nan 0.000 0.533 91 I N 2.601 123.173 120.570 0.003 0.000 2.291 91 I HA 0.321 4.489 4.170 -0.002 0.000 0.290 91 I C -1.620 174.499 176.117 0.003 0.000 1.050 91 I CA -2.465 58.837 61.300 0.003 0.000 1.245 91 I CB 1.511 39.514 38.000 0.006 0.000 1.405 91 I HN -0.118 nan 8.210 nan 0.000 0.478 92 P HA 0.047 nan 4.420 nan 0.000 0.235 92 P C 1.250 178.551 177.300 0.002 0.000 1.765 92 P CA 0.021 63.121 63.100 0.000 0.000 1.034 92 P CB 0.341 32.039 31.700 -0.002 0.000 1.984 93 V N 2.853 122.769 119.914 0.004 0.000 2.311 93 V HA -0.311 3.808 4.120 -0.002 0.000 0.256 93 V C 2.544 178.643 176.094 0.008 0.000 1.077 93 V CA 2.136 64.440 62.300 0.007 0.000 1.067 93 V CB -1.057 30.770 31.823 0.007 0.000 0.659 93 V HN 0.376 nan 8.190 nan 0.000 0.451 94 R N -0.591 119.913 120.500 0.006 0.000 2.235 94 R HA -0.090 4.248 4.340 -0.002 0.000 0.213 94 R C 2.126 178.432 176.300 0.009 0.000 1.059 94 R CA 1.023 57.127 56.100 0.007 0.000 0.997 94 R CB -0.145 30.157 30.300 0.004 0.000 0.884 94 R HN 0.623 nan 8.270 nan 0.000 0.462 95 E N -0.592 119.611 120.200 0.006 0.000 2.340 95 E HA 0.040 4.388 4.350 -0.002 0.000 0.194 95 E C 1.671 178.275 176.600 0.006 0.000 0.996 95 E CA 0.361 56.763 56.400 0.004 0.000 0.869 95 E CB 0.383 30.082 29.700 -0.002 0.000 0.835 95 E HN 0.171 nan 8.360 nan 0.000 0.493 96 R N 0.005 120.510 120.500 0.007 0.000 2.090 96 R HA 0.138 4.477 4.340 -0.002 0.000 0.219 96 R C 0.669 176.985 176.300 0.026 0.000 1.100 96 R CA 0.061 56.166 56.100 0.009 0.000 0.991 96 R CB -0.331 29.973 30.300 0.006 0.000 0.893 96 R HN 0.092 nan 8.270 nan 0.000 0.443 97 L N 1.900 123.140 121.223 0.029 0.000 2.349 97 L HA 0.316 4.655 4.340 -0.002 0.000 0.275 97 L C -0.713 176.186 176.870 0.048 0.000 1.115 97 L CA 0.153 55.016 54.840 0.040 0.000 0.820 97 L CB 0.735 42.812 42.059 0.029 0.000 1.135 97 L HN -0.054 nan 8.230 nan 0.000 0.445 98 L N 5.500 126.761 121.223 0.064 0.000 2.371 98 L HA 0.660 4.999 4.340 -0.002 0.000 0.262 98 L C -1.210 175.697 176.870 0.062 0.000 1.006 98 L CA -1.017 53.864 54.840 0.067 0.000 0.818 98 L CB 2.076 44.188 42.059 0.088 0.000 1.354 98 L HN 0.598 nan 8.230 nan 0.000 0.415 99 L N -0.919 120.338 121.223 0.057 0.000 2.469 99 L HA 0.681 5.020 4.340 -0.002 0.000 0.256 99 L C -0.443 176.462 176.870 0.058 0.000 1.006 99 L CA -0.569 54.302 54.840 0.052 0.000 0.832 99 L CB 1.818 43.898 42.059 0.034 0.000 1.421 99 L HN 0.378 nan 8.230 nan 0.000 0.410 100 S N -0.280 115.452 115.700 0.053 0.000 2.513 100 S HA 0.264 4.733 4.470 -0.002 0.000 0.276 100 S C 0.925 175.549 174.600 0.040 0.000 1.254 100 S CA 0.052 58.286 58.200 0.056 0.000 1.053 100 S CB 0.686 63.921 63.200 0.058 0.000 0.958 100 S HN 0.921 nan 8.310 nan 0.000 0.491 101 E N 3.915 124.148 120.200 0.055 0.000 2.409 101 E HA -0.050 4.299 4.350 -0.002 0.000 0.198 101 E C 1.476 178.049 176.600 -0.044 0.000 1.024 101 E CA 0.944 57.347 56.400 0.005 0.000 0.861 101 E CB -0.163 29.591 29.700 0.090 0.000 0.788 101 E HN 0.625 nan 8.360 nan 0.000 0.521 102 A N 1.047 123.869 122.820 0.003 0.000 2.067 102 A HA 0.047 4.366 4.320 -0.002 0.000 0.217 102 A C 1.171 178.755 177.584 -0.001 0.000 1.156 102 A CA -0.014 52.026 52.037 0.004 0.000 0.683 102 A CB -0.325 18.694 19.000 0.032 0.000 0.808 102 A HN 0.409 nan 8.150 nan 0.000 0.455 103 C N 1.905 121.203 119.300 -0.003 0.000 2.592 103 C HA 0.232 4.691 4.460 -0.002 0.000 0.408 103 C C -2.063 172.906 174.990 -0.036 0.000 1.436 103 C CA -0.723 58.285 59.018 -0.016 0.000 1.595 103 C CB -0.520 27.210 27.740 -0.016 0.000 2.487 103 C HN 0.357 nan 8.230 nan 0.000 0.610 104 P HA 0.202 nan 4.420 nan 0.000 0.269 104 P C -0.471 176.793 177.300 -0.060 0.000 1.209 104 P CA 0.247 63.309 63.100 -0.064 0.000 0.776 104 P CB 0.423 32.032 31.700 -0.152 0.000 0.876 105 L N 3.284 124.509 121.223 0.003 0.000 2.322 105 L HA 0.487 4.826 4.340 -0.002 0.000 0.279 105 L C 0.193 177.096 176.870 0.055 0.000 1.036 105 L CA -0.673 54.180 54.840 0.022 0.000 0.807 105 L CB 0.923 43.030 42.059 0.081 0.000 1.226 105 L HN 0.207 nan 8.230 nan 0.000 0.433 106 I N 3.983 124.562 120.570 0.015 0.000 2.378 106 I HA 0.441 4.610 4.170 -0.002 0.000 0.291 106 I C -0.369 175.743 176.117 -0.010 0.000 0.992 106 I CA -0.358 60.995 61.300 0.087 0.000 1.154 106 I CB 1.521 39.530 38.000 0.014 0.000 1.315 106 I HN 0.399 nan 8.210 nan 0.000 0.448 107 L N 3.960 125.082 121.223 -0.169 0.000 2.257 107 L HA 0.462 4.801 4.340 -0.002 0.000 0.257 107 L C 0.711 177.290 176.870 -0.485 0.000 1.033 107 L CA -0.819 53.767 54.840 -0.424 0.000 0.835 107 L CB 1.304 43.010 42.059 -0.587 0.000 1.398 107 L HN 0.404 nan 8.230 nan 0.000 0.429 108 D N 0.048 120.262 120.400 -0.309 0.000 2.192 108 D HA -0.272 4.367 4.640 -0.002 0.000 0.189 108 D C 1.792 178.009 176.300 -0.140 0.000 1.007 108 D CA 2.414 56.325 54.000 -0.149 0.000 0.859 108 D CB -0.247 40.535 40.800 -0.029 0.000 0.936 108 D HN 0.634 nan 8.370 nan 0.000 0.447 109 Y N -1.095 119.151 120.300 -0.091 0.000 2.333 109 Y HA -0.076 4.473 4.550 -0.002 0.000 0.290 109 Y C 2.170 177.982 175.900 -0.148 0.000 1.144 109 Y CA 1.342 59.371 58.100 -0.119 0.000 1.228 109 Y CB -1.341 37.049 38.460 -0.115 0.000 0.985 109 Y HN 0.242 nan 8.280 nan 0.000 0.542 110 H N -0.363 118.547 119.070 -0.267 0.000 2.423 110 H HA -0.060 4.495 4.556 -0.002 0.000 0.297 110 H C 2.058 177.330 175.328 -0.093 0.000 1.075 110 H CA 1.225 57.177 56.048 -0.160 0.000 1.342 110 H CB 0.172 29.805 29.762 -0.215 0.000 1.395 110 H HN 0.302 nan 8.280 nan 0.000 0.530 111 V N 0.558 120.485 119.914 0.021 0.000 2.407 111 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 111 V C 2.600 178.690 176.094 -0.007 0.000 1.041 111 V CA 1.350 63.653 62.300 0.005 0.000 1.040 111 V CB -0.773 31.049 31.823 -0.002 0.000 0.671 111 V HN 0.517 nan 8.190 nan 0.000 0.455 112 A N 0.098 122.919 122.820 0.001 0.000 1.883 112 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 112 A C 2.252 179.811 177.584 -0.042 0.000 1.186 112 A CA 1.976 54.011 52.037 -0.004 0.000 0.624 112 A CB -0.625 18.396 19.000 0.034 0.000 0.822 112 A HN 0.480 nan 8.150 nan 0.000 0.444 113 L N -0.628 120.583 121.223 -0.020 0.000 2.017 113 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 113 L C 2.504 179.317 176.870 -0.094 0.000 1.073 113 L CA 1.684 56.486 54.840 -0.064 0.000 0.745 113 L CB -0.562 41.508 42.059 0.017 0.000 0.894 113 L HN 0.432 nan 8.230 nan 0.000 0.432 114 D N 0.297 120.673 120.400 -0.039 0.000 2.149 114 D HA -0.193 4.445 4.640 -0.002 0.000 0.198 114 D C 1.741 178.002 176.300 -0.065 0.000 0.990 114 D CA 1.642 55.618 54.000 -0.040 0.000 0.839 114 D CB -0.049 40.737 40.800 -0.023 0.000 0.948 114 D HN 0.361 nan 8.370 nan 0.000 0.460 115 N N -0.375 118.281 118.700 -0.073 0.000 2.250 115 N HA 0.047 4.786 4.740 -0.002 0.000 0.181 115 N C 1.785 177.226 175.510 -0.115 0.000 1.017 115 N CA 1.056 54.062 53.050 -0.073 0.000 0.866 115 N CB -0.099 38.358 38.487 -0.050 0.000 0.985 115 N HN 0.154 nan 8.380 nan 0.000 0.429 116 A N 1.780 124.475 122.820 -0.209 0.000 1.877 116 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 116 A C 2.079 179.450 177.584 -0.355 0.000 1.186 116 A CA 1.207 53.027 52.037 -0.363 0.000 0.620 116 A CB -0.413 18.149 19.000 -0.728 0.000 0.822 116 A HN 0.181 nan 8.150 nan 0.000 0.443 117 R N -0.545 119.753 120.500 -0.337 0.000 2.091 117 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 117 R C 2.086 178.371 176.300 -0.026 0.000 1.136 117 R CA 1.319 57.350 56.100 -0.113 0.000 0.959 117 R CB -0.347 29.924 30.300 -0.048 0.000 0.856 117 R HN 0.506 nan 8.270 nan 0.000 0.437 118 E N 1.016 121.189 120.200 -0.046 0.000 2.051 118 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 118 E C 1.878 178.479 176.600 0.002 0.000 0.991 118 E CA 1.068 57.458 56.400 -0.016 0.000 0.799 118 E CB -0.118 29.570 29.700 -0.021 0.000 0.748 118 E HN 0.261 nan 8.360 nan 0.000 0.449 119 K N 0.672 121.066 120.400 -0.011 0.000 2.032 119 K HA -0.122 4.196 4.320 -0.002 0.000 0.209 119 K C 2.087 178.708 176.600 0.037 0.000 1.048 119 K CA 1.304 57.596 56.287 0.008 0.000 0.927 119 K CB -0.161 32.337 32.500 -0.003 0.000 0.712 119 K HN 0.042 nan 8.250 nan 0.000 0.441 120 A N 1.592 124.450 122.820 0.063 0.000 2.042 120 A HA -0.193 4.125 4.320 -0.002 0.000 0.222 120 A C 1.941 179.583 177.584 0.095 0.000 1.167 120 A CA 1.575 53.690 52.037 0.130 0.000 0.649 120 A CB -0.483 18.684 19.000 0.278 0.000 0.809 120 A HN 0.406 nan 8.150 nan 0.000 0.457 121 R N -1.245 119.295 120.500 0.067 0.000 2.275 121 R HA 0.202 4.541 4.340 -0.002 0.000 0.199 121 R C 1.728 178.058 176.300 0.051 0.000 0.989 121 R CA 0.373 56.507 56.100 0.056 0.000 1.016 121 R CB -0.392 29.933 30.300 0.042 0.000 0.918 121 R HN 0.615 nan 8.270 nan 0.000 0.473 122 G N 1.172 109.998 108.800 0.043 0.000 2.660 122 G HA2 -0.484 3.475 3.960 -0.002 0.000 0.321 122 G HA3 -0.484 3.475 3.960 -0.002 0.000 0.321 122 G C 1.022 175.945 174.900 0.037 0.000 1.246 122 G CA 0.754 45.875 45.100 0.035 0.000 1.000 122 G HN 0.397 nan 8.290 nan 0.000 0.550 123 A N -0.844 121.999 122.820 0.037 0.000 1.969 123 A HA 0.117 4.436 4.320 -0.002 0.000 0.218 123 A C 1.943 179.564 177.584 0.061 0.000 1.169 123 A CA 2.348 54.408 52.037 0.038 0.000 0.635 123 A CB -0.264 18.755 19.000 0.032 0.000 0.810 123 A HN 0.463 nan 8.150 nan 0.000 0.445 124 K N 0.986 121.433 120.400 0.079 0.000 2.836 124 K HA 0.325 4.644 4.320 -0.002 0.000 0.236 124 K C 0.325 177.012 176.600 0.146 0.000 1.015 124 K CA 0.380 56.746 56.287 0.131 0.000 1.194 124 K CB -1.259 31.306 32.500 0.109 0.000 1.002 124 K HN 0.433 nan 8.250 nan 0.000 0.479 125 A N 0.720 123.608 122.820 0.113 0.000 2.440 125 A HA 0.177 4.496 4.320 -0.002 0.000 0.251 125 A C 1.403 179.097 177.584 0.183 0.000 1.089 125 A CA -0.286 51.809 52.037 0.097 0.000 0.779 125 A CB 0.081 19.113 19.000 0.054 0.000 1.022 125 A HN 0.315 nan 8.150 nan 0.000 0.492 126 I N 1.633 122.290 120.570 0.146 0.000 2.394 126 I HA -0.011 4.158 4.170 -0.002 0.000 0.251 126 I C 1.714 177.914 176.117 0.138 0.000 1.136 126 I CA 1.453 62.883 61.300 0.216 0.000 1.425 126 I CB -0.227 37.790 38.000 0.027 0.000 1.079 126 I HN 0.991 nan 8.210 nan 0.000 0.425 127 G N 2.234 111.069 108.800 0.058 0.000 2.248 127 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.252 127 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.252 127 G C 0.321 175.225 174.900 0.007 0.000 1.085 127 G CA 0.183 45.294 45.100 0.019 0.000 0.845 127 G HN 0.431 nan 8.290 nan 0.000 0.494 128 T N -2.427 112.128 114.554 0.002 0.000 2.860 128 T HA 0.493 4.842 4.350 -0.002 0.000 0.299 128 T C 1.876 176.561 174.700 -0.025 0.000 1.045 128 T CA 0.827 62.919 62.100 -0.013 0.000 1.071 128 T CB 1.219 70.075 68.868 -0.020 0.000 0.985 128 T HN 1.086 nan 8.240 nan 0.000 0.537 129 T N -2.193 112.337 114.554 -0.041 0.000 3.113 129 T HA 0.243 4.592 4.350 -0.002 0.000 0.263 129 T C 1.616 176.272 174.700 -0.073 0.000 1.143 129 T CA 0.166 62.231 62.100 -0.059 0.000 1.090 129 T CB -1.030 67.787 68.868 -0.085 0.000 0.922 129 T HN 1.781 nan 8.240 nan 0.000 0.521 130 G N 2.222 110.984 108.800 -0.063 0.000 2.333 130 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.296 130 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.296 130 G C 0.544 175.401 174.900 -0.071 0.000 1.059 130 G CA -0.072 44.994 45.100 -0.055 0.000 1.050 130 G HN 0.494 nan 8.290 nan 0.000 0.508 131 R N -0.328 120.105 120.500 -0.112 0.000 2.565 131 R HA 0.357 4.695 4.340 -0.002 0.000 0.347 131 R C 1.672 177.946 176.300 -0.044 0.000 1.010 131 R CA 0.338 56.350 56.100 -0.148 0.000 1.126 131 R CB 0.366 30.337 30.300 -0.548 0.000 1.331 131 R HN 1.493 nan 8.270 nan 0.000 0.552 132 G N 1.830 110.613 108.800 -0.029 0.000 2.153 132 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.252 132 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.252 132 G C 0.969 175.821 174.900 -0.079 0.000 0.994 132 G CA 0.323 45.418 45.100 -0.007 0.000 0.698 132 G HN 0.226 nan 8.290 nan 0.000 0.521 133 I N 1.041 121.571 120.570 -0.067 0.000 2.113 133 I HA -0.079 4.090 4.170 -0.002 0.000 0.238 133 I C 3.071 179.199 176.117 0.019 0.000 1.070 133 I CA 2.114 63.389 61.300 -0.043 0.000 1.332 133 I CB -1.762 36.246 38.000 0.014 0.000 1.044 133 I HN 0.258 nan 8.210 nan 0.000 0.402 134 G N 2.294 111.118 108.800 0.039 0.000 2.553 134 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 134 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 134 G C -0.505 174.414 174.900 0.031 0.000 1.195 134 G CA 0.986 46.123 45.100 0.061 0.000 0.779 134 G HN 0.307 nan 8.290 nan 0.000 0.577 135 P HA 0.011 nan 4.420 nan 0.000 0.217 135 P C 2.160 179.284 177.300 -0.293 0.000 1.150 135 P CA 1.866 64.938 63.100 -0.047 0.000 0.832 135 P CB -0.130 31.606 31.700 0.060 0.000 0.787 136 A N -1.516 120.933 122.820 -0.619 0.000 1.902 136 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 136 A C 2.093 179.490 177.584 -0.312 0.000 1.181 136 A CA 1.432 53.002 52.037 -0.778 0.000 0.623 136 A CB -1.905 16.706 19.000 -0.650 0.000 0.818 136 A HN 0.165 nan 8.150 nan 0.000 0.443 137 Y N 0.311 120.526 120.300 -0.142 0.000 2.293 137 Y HA -0.183 4.366 4.550 -0.002 0.000 0.291 137 Y C 2.540 178.428 175.900 -0.020 0.000 1.137 137 Y CA 1.499 59.566 58.100 -0.055 0.000 1.202 137 Y CB -0.072 38.368 38.460 -0.032 0.000 0.990 137 Y HN 0.463 nan 8.280 nan 0.000 0.537 138 E N 0.176 120.452 120.200 0.126 0.000 2.007 138 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 138 E C 1.650 178.320 176.600 0.118 0.000 0.999 138 E CA 1.469 57.939 56.400 0.118 0.000 0.811 138 E CB -0.278 29.495 29.700 0.122 0.000 0.762 138 E HN 0.360 nan 8.360 nan 0.000 0.450 139 D N 0.538 121.022 120.400 0.140 0.000 2.172 139 D HA -0.217 4.422 4.640 -0.002 0.000 0.196 139 D C 1.748 178.112 176.300 0.107 0.000 0.999 139 D CA 1.228 55.335 54.000 0.177 0.000 0.856 139 D CB -0.182 40.813 40.800 0.325 0.000 0.934 139 D HN 0.133 nan 8.370 nan 0.000 0.453 140 K N 0.502 120.952 120.400 0.083 0.000 1.985 140 K HA -0.111 4.208 4.320 -0.002 0.000 0.210 140 K C 2.048 178.689 176.600 0.069 0.000 1.047 140 K CA 1.029 57.358 56.287 0.070 0.000 0.932 140 K CB -0.493 32.053 32.500 0.075 0.000 0.716 140 K HN -0.031 nan 8.250 nan 0.000 0.439 141 V N 1.356 121.320 119.914 0.083 0.000 2.568 141 V HA -0.196 3.923 4.120 -0.002 0.000 0.253 141 V C 2.249 178.368 176.094 0.041 0.000 1.072 141 V CA 1.960 64.297 62.300 0.063 0.000 1.084 141 V CB -0.418 31.446 31.823 0.068 0.000 0.676 141 V HN 0.557 nan 8.190 nan 0.000 0.469 142 A N -0.848 121.997 122.820 0.043 0.000 2.119 142 A HA -0.034 4.284 4.320 -0.002 0.000 0.216 142 A C 1.435 179.016 177.584 -0.005 0.000 1.152 142 A CA 0.815 52.861 52.037 0.016 0.000 0.708 142 A CB -0.266 18.745 19.000 0.018 0.000 0.805 142 A HN 0.627 nan 8.150 nan 0.000 0.460 143 R N -2.398 118.108 120.500 0.010 0.000 3.656 143 R HA -0.194 4.144 4.340 -0.002 0.000 0.297 143 R C 1.028 177.317 176.300 -0.018 0.000 1.166 143 R CA 1.184 57.285 56.100 0.001 0.000 0.799 143 R CB -1.843 28.454 30.300 -0.005 0.000 1.285 143 R HN 0.705 nan 8.270 nan 0.000 0.477 144 R N 0.174 120.665 120.500 -0.016 0.000 2.419 144 R HA 0.134 4.472 4.340 -0.002 0.000 0.235 144 R C 0.898 177.209 176.300 0.019 0.000 0.899 144 R CA 0.636 56.707 56.100 -0.048 0.000 1.048 144 R CB 0.653 30.879 30.300 -0.123 0.000 1.182 144 R HN 0.175 nan 8.270 nan 0.000 0.544 145 G N 0.960 109.804 108.800 0.073 0.000 2.599 145 G HA2 0.373 4.331 3.960 -0.002 0.000 0.264 145 G HA3 0.373 4.331 3.960 -0.002 0.000 0.264 145 G C -0.732 174.231 174.900 0.105 0.000 1.200 145 G CA -0.658 44.522 45.100 0.133 0.000 0.896 145 G HN 0.097 nan 8.290 nan 0.000 0.536 146 L N 0.808 122.124 121.223 0.156 0.000 2.282 146 L HA 0.477 4.815 4.340 -0.002 0.000 0.288 146 L C 0.750 177.688 176.870 0.114 0.000 1.033 146 L CA -0.570 54.363 54.840 0.156 0.000 0.807 146 L CB 1.261 43.474 42.059 0.256 0.000 1.209 146 L HN 0.465 nan 8.230 nan 0.000 0.423 147 R N 1.986 122.520 120.500 0.057 0.000 2.797 147 R HA 0.403 4.742 4.340 -0.002 0.000 0.251 147 R C 0.905 177.176 176.300 -0.048 0.000 1.107 147 R CA -0.948 55.149 56.100 -0.004 0.000 1.084 147 R CB 1.229 31.509 30.300 -0.033 0.000 1.205 147 R HN 0.302 nan 8.270 nan 0.000 0.515 148 V N 0.899 120.759 119.914 -0.089 0.000 2.287 148 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 148 V C 2.167 178.065 176.094 -0.327 0.000 1.053 148 V CA 2.485 64.702 62.300 -0.139 0.000 1.027 148 V CB -0.856 30.916 31.823 -0.084 0.000 0.646 148 V HN 1.101 nan 8.190 nan 0.000 0.447 149 G N -0.853 107.644 108.800 -0.504 0.000 2.653 149 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.212 149 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.212 149 G C 1.092 175.367 174.900 -1.042 0.000 1.138 149 G CA 0.708 45.039 45.100 -1.283 0.000 0.782 149 G HN 0.524 nan 8.290 nan 0.000 0.535 150 D N 0.207 120.375 120.400 -0.387 0.000 2.317 150 D HA 0.017 4.656 4.640 -0.002 0.000 0.211 150 D C 2.342 178.642 176.300 -0.000 0.000 0.966 150 D CA 0.163 54.120 54.000 -0.071 0.000 0.876 150 D CB 0.224 41.129 40.800 0.175 0.000 0.927 150 D HN 0.346 nan 8.370 nan 0.000 0.519 151 L N -0.046 121.068 121.223 -0.182 0.000 2.551 151 L HA 0.021 4.360 4.340 -0.002 0.000 0.228 151 L C 2.095 179.030 176.870 0.108 0.000 1.153 151 L CA 0.159 54.894 54.840 -0.175 0.000 0.851 151 L CB -0.436 41.480 42.059 -0.238 0.000 0.959 151 L HN 0.001 nan 8.230 nan 0.000 0.451 152 F N -0.092 119.855 119.950 -0.005 0.000 2.250 152 F HA -0.175 4.351 4.527 -0.002 0.000 0.301 152 F C 0.997 176.810 175.800 0.022 0.000 1.077 152 F CA 0.387 58.392 58.000 0.008 0.000 1.348 152 F CB 0.167 39.181 39.000 0.023 0.000 1.040 152 F HN 0.151 nan 8.300 nan 0.000 0.509 153 D N -0.153 120.392 120.400 0.241 0.000 2.336 153 D HA 0.130 4.768 4.640 -0.002 0.000 0.248 153 D C 0.315 176.721 176.300 0.177 0.000 1.326 153 D CA -0.250 53.852 54.000 0.171 0.000 0.973 153 D CB 0.942 41.837 40.800 0.159 0.000 1.255 153 D HN 0.010 nan 8.370 nan 0.000 0.558 154 K N 1.439 121.923 120.400 0.140 0.000 2.209 154 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 154 K C 1.041 177.771 176.600 0.217 0.000 1.048 154 K CA 1.012 57.399 56.287 0.167 0.000 0.940 154 K CB 0.522 33.073 32.500 0.086 0.000 0.729 154 K HN 0.281 nan 8.250 nan 0.000 0.451 155 E N 0.220 120.513 120.200 0.155 0.000 2.015 155 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 155 E C 2.214 178.894 176.600 0.134 0.000 0.991 155 E CA 2.015 58.493 56.400 0.130 0.000 0.802 155 E CB -0.597 29.158 29.700 0.092 0.000 0.759 155 E HN 0.436 nan 8.360 nan 0.000 0.447 156 T N -1.138 113.494 114.554 0.130 0.000 2.915 156 T HA -0.142 4.206 4.350 -0.002 0.000 0.269 156 T C 1.837 176.604 174.700 0.111 0.000 1.071 156 T CA 0.828 62.989 62.100 0.102 0.000 1.132 156 T CB -0.478 68.444 68.868 0.089 0.000 0.878 156 T HN 0.149 nan 8.240 nan 0.000 0.479 157 F N 2.903 122.884 119.950 0.052 0.000 2.075 157 F HA 0.103 4.629 4.527 -0.002 0.000 0.297 157 F C 2.664 178.511 175.800 0.077 0.000 1.113 157 F CA 1.200 59.230 58.000 0.050 0.000 1.218 157 F CB -0.976 38.046 39.000 0.037 0.000 0.984 157 F HN 0.255 nan 8.300 nan 0.000 0.472 158 A N 0.045 122.934 122.820 0.113 0.000 1.948 158 A HA -0.233 4.085 4.320 -0.002 0.000 0.220 158 A C 2.079 179.718 177.584 0.092 0.000 1.177 158 A CA 2.067 54.169 52.037 0.108 0.000 0.636 158 A CB -0.898 18.245 19.000 0.238 0.000 0.815 158 A HN 0.645 nan 8.150 nan 0.000 0.449 159 E N -0.307 119.912 120.200 0.032 0.000 2.046 159 E HA -0.153 4.196 4.350 -0.002 0.000 0.190 159 E C 2.075 178.638 176.600 -0.062 0.000 0.982 159 E CA 1.262 57.659 56.400 -0.004 0.000 0.800 159 E CB -0.172 29.531 29.700 0.005 0.000 0.756 159 E HN 0.589 nan 8.360 nan 0.000 0.449 160 K N 0.660 120.995 120.400 -0.108 0.000 2.063 160 K HA -0.168 4.151 4.320 -0.002 0.000 0.208 160 K C 2.202 178.683 176.600 -0.197 0.000 1.048 160 K CA 0.879 57.079 56.287 -0.145 0.000 0.928 160 K CB -0.181 32.229 32.500 -0.150 0.000 0.713 160 K HN 0.005 nan 8.250 nan 0.000 0.442 161 L N 1.830 122.855 121.223 -0.330 0.000 2.017 161 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 161 L C 2.192 179.075 176.870 0.022 0.000 1.073 161 L CA 1.876 56.558 54.840 -0.264 0.000 0.745 161 L CB -0.488 41.276 42.059 -0.491 0.000 0.894 161 L HN -0.044 nan 8.230 nan 0.000 0.432 162 K N 0.177 120.671 120.400 0.156 0.000 2.020 162 K HA -0.233 4.085 4.320 -0.002 0.000 0.212 162 K C 1.935 178.483 176.600 -0.088 0.000 1.050 162 K CA 2.220 58.492 56.287 -0.025 0.000 0.929 162 K CB -0.360 31.970 32.500 -0.283 0.000 0.714 162 K HN 0.545 nan 8.250 nan 0.000 0.443 163 E N -0.436 119.706 120.200 -0.096 0.000 2.038 163 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 163 E C 2.030 178.552 176.600 -0.129 0.000 1.000 163 E CA 1.523 57.861 56.400 -0.104 0.000 0.803 163 E CB -0.342 29.296 29.700 -0.104 0.000 0.750 163 E HN 0.166 nan 8.360 nan 0.000 0.448 164 V N 0.883 120.696 119.914 -0.168 0.000 2.295 164 V HA -0.289 3.830 4.120 -0.002 0.000 0.246 164 V C 2.101 177.987 176.094 -0.346 0.000 1.049 164 V CA 1.796 63.936 62.300 -0.267 0.000 1.024 164 V CB -0.206 31.509 31.823 -0.179 0.000 0.648 164 V HN 0.322 nan 8.190 nan 0.000 0.447 165 M N -0.875 118.553 119.600 -0.286 0.000 2.132 165 M HA -0.181 4.298 4.480 -0.002 0.000 0.263 165 M C 2.124 178.369 176.300 -0.091 0.000 1.065 165 M CA 2.192 57.331 55.300 -0.269 0.000 1.122 165 M CB -0.499 32.039 32.600 -0.103 0.000 1.365 165 M HN 0.376 nan 8.290 nan 0.000 0.411 166 E N 0.161 120.326 120.200 -0.060 0.000 2.086 166 E HA -0.270 4.079 4.350 -0.002 0.000 0.200 166 E C 1.740 178.358 176.600 0.030 0.000 1.012 166 E CA 2.055 58.446 56.400 -0.015 0.000 0.812 166 E CB -0.341 29.338 29.700 -0.036 0.000 0.743 166 E HN 0.531 nan 8.360 nan 0.000 0.453 167 Y N 0.096 120.294 120.300 -0.169 0.000 2.114 167 Y HA -0.274 4.275 4.550 -0.002 0.000 0.284 167 Y C 2.340 178.175 175.900 -0.109 0.000 1.143 167 Y CA 2.270 60.254 58.100 -0.194 0.000 1.135 167 Y CB -0.329 37.922 38.460 -0.348 0.000 0.980 167 Y HN 0.222 nan 8.280 nan 0.000 0.499 168 H N 0.077 119.182 119.070 0.058 0.000 2.387 168 H HA -0.150 4.405 4.556 -0.002 0.000 0.299 168 H C 1.926 177.256 175.328 0.003 0.000 1.099 168 H CA 1.522 57.561 56.048 -0.015 0.000 1.315 168 H CB -0.503 29.243 29.762 -0.026 0.000 1.380 168 H HN 0.455 nan 8.280 nan 0.000 0.513 169 N N 0.502 119.278 118.700 0.126 0.000 2.244 169 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 169 N C 1.935 177.508 175.510 0.104 0.000 1.016 169 N CA 0.467 53.581 53.050 0.108 0.000 0.866 169 N CB -0.581 37.949 38.487 0.073 0.000 0.980 169 N HN 0.272 nan 8.380 nan 0.000 0.430 170 F N 2.084 122.002 119.950 -0.053 0.000 2.095 170 F HA -0.262 4.263 4.527 -0.002 0.000 0.298 170 F C 2.769 178.547 175.800 -0.037 0.000 1.104 170 F CA 1.636 59.598 58.000 -0.064 0.000 1.232 170 F CB -0.052 38.873 39.000 -0.124 0.000 0.987 170 F HN 0.067 nan 8.300 nan 0.000 0.475 171 Q N 0.473 120.442 119.800 0.282 0.000 2.079 171 Q HA -0.183 4.156 4.340 -0.002 0.000 0.200 171 Q C 2.274 178.484 176.000 0.350 0.000 0.974 171 Q CA 1.828 57.783 55.803 0.254 0.000 0.840 171 Q CB -0.244 28.564 28.738 0.117 0.000 0.898 171 Q HN 0.568 nan 8.270 nan 0.000 0.430 172 L N -0.155 121.251 121.223 0.305 0.000 1.989 172 L HA -0.218 4.120 4.340 -0.002 0.000 0.211 172 L C 2.415 179.406 176.870 0.201 0.000 1.071 172 L CA 1.242 56.260 54.840 0.295 0.000 0.749 172 L CB -0.491 41.674 42.059 0.176 0.000 0.890 172 L HN 0.190 nan 8.230 nan 0.000 0.431 173 V N -0.357 119.609 119.914 0.087 0.000 2.256 173 V HA -0.189 3.930 4.120 -0.002 0.000 0.240 173 V C 2.138 178.202 176.094 -0.051 0.000 1.036 173 V CA 1.696 63.995 62.300 -0.001 0.000 1.008 173 V CB -0.613 31.168 31.823 -0.070 0.000 0.648 173 V HN 0.444 nan 8.190 nan 0.000 0.453 174 N N -1.128 117.483 118.700 -0.149 0.000 2.244 174 N HA -0.151 4.588 4.740 -0.002 0.000 0.183 174 N C 1.672 177.180 175.510 -0.003 0.000 1.016 174 N CA 1.743 54.673 53.050 -0.201 0.000 0.866 174 N CB -0.091 38.010 38.487 -0.645 0.000 0.980 174 N HN 0.701 nan 8.380 nan 0.000 0.430 175 Y N -0.440 119.806 120.300 -0.090 0.000 2.351 175 Y HA 0.035 4.583 4.550 -0.002 0.000 0.291 175 Y C 1.382 177.137 175.900 -0.241 0.000 1.153 175 Y CA 0.611 58.593 58.100 -0.196 0.000 1.193 175 Y CB -0.261 38.001 38.460 -0.330 0.000 1.187 175 Y HN -0.137 nan 8.280 nan 0.000 0.524 176 Y N 1.082 121.407 120.300 0.043 0.000 2.529 176 Y HA 0.071 4.620 4.550 -0.002 0.000 0.290 176 Y C 0.613 176.473 175.900 -0.068 0.000 1.177 176 Y CA 0.403 58.459 58.100 -0.074 0.000 1.305 176 Y CB -0.043 38.452 38.460 0.058 0.000 1.047 176 Y HN 0.030 nan 8.280 nan 0.000 0.522 177 K N -0.553 119.876 120.400 0.049 0.000 2.975 177 K HA -0.226 4.093 4.320 -0.002 0.000 0.257 177 K C -0.095 176.531 176.600 0.045 0.000 1.005 177 K CA 0.699 56.996 56.287 0.016 0.000 0.738 177 K CB -1.625 30.861 32.500 -0.022 0.000 1.236 177 K HN 0.362 nan 8.250 nan 0.000 0.483 178 A N 0.137 123.009 122.820 0.088 0.000 2.269 178 A HA 0.525 4.844 4.320 -0.002 0.000 0.319 178 A C 0.223 177.837 177.584 0.050 0.000 1.110 178 A CA -0.686 51.392 52.037 0.068 0.000 0.847 178 A CB 0.594 19.645 19.000 0.084 0.000 1.161 178 A HN 0.174 nan 8.150 nan 0.000 0.497 179 E N 0.048 120.270 120.200 0.037 0.000 2.408 179 E HA 0.333 4.682 4.350 -0.002 0.000 0.259 179 E C 0.225 176.852 176.600 0.045 0.000 1.110 179 E CA 0.294 56.712 56.400 0.031 0.000 0.929 179 E CB 0.894 30.609 29.700 0.026 0.000 0.971 179 E HN 0.691 nan 8.360 nan 0.000 0.438 180 A N 1.599 124.443 122.820 0.041 0.000 2.327 180 A HA 0.330 4.649 4.320 -0.002 0.000 0.283 180 A C -0.032 177.593 177.584 0.067 0.000 1.127 180 A CA -0.668 51.402 52.037 0.056 0.000 0.810 180 A CB 0.686 19.711 19.000 0.041 0.000 1.066 180 A HN 0.366 nan 8.150 nan 0.000 0.492 181 V N 1.248 121.218 119.914 0.093 0.000 2.439 181 V HA 0.463 4.582 4.120 -0.002 0.000 0.282 181 V C -0.227 175.936 176.094 0.116 0.000 1.039 181 V CA -0.622 61.740 62.300 0.102 0.000 0.913 181 V CB 1.040 32.940 31.823 0.128 0.000 0.983 181 V HN 0.872 nan 8.190 nan 0.000 0.460 182 D N 3.551 124.012 120.400 0.101 0.000 2.390 182 D HA 0.119 4.758 4.640 -0.002 0.000 0.249 182 D C 0.611 177.001 176.300 0.150 0.000 1.144 182 D CA 0.362 54.434 54.000 0.119 0.000 0.880 182 D CB 0.808 41.663 40.800 0.092 0.000 1.182 182 D HN 0.723 nan 8.370 nan 0.000 0.451 183 Y N 3.328 123.658 120.300 0.049 0.000 2.114 183 Y HA -0.236 4.313 4.550 -0.002 0.000 0.284 183 Y C 2.067 178.003 175.900 0.060 0.000 1.143 183 Y CA 1.707 59.837 58.100 0.050 0.000 1.135 183 Y CB -0.204 38.265 38.460 0.016 0.000 0.980 183 Y HN 0.506 nan 8.280 nan 0.000 0.499 184 Q N 1.300 121.172 119.800 0.121 0.000 2.135 184 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 184 Q C 2.314 178.268 176.000 -0.078 0.000 0.981 184 Q CA 2.136 57.922 55.803 -0.029 0.000 0.856 184 Q CB -0.361 28.471 28.738 0.157 0.000 0.902 184 Q HN 0.515 nan 8.270 nan 0.000 0.425 185 K N -0.771 119.621 120.400 -0.014 0.000 2.002 185 K HA -0.105 4.214 4.320 -0.002 0.000 0.209 185 K C 1.869 178.451 176.600 -0.031 0.000 1.048 185 K CA 1.600 57.882 56.287 -0.009 0.000 0.930 185 K CB -0.189 32.321 32.500 0.017 0.000 0.714 185 K HN 0.186 nan 8.250 nan 0.000 0.438 186 V N 2.005 121.901 119.914 -0.030 0.000 2.490 186 V HA -0.249 3.870 4.120 -0.002 0.000 0.250 186 V C 2.361 178.436 176.094 -0.032 0.000 1.061 186 V CA 1.374 63.667 62.300 -0.012 0.000 1.064 186 V CB -0.429 31.427 31.823 0.057 0.000 0.670 186 V HN 0.333 nan 8.190 nan 0.000 0.461 187 L N 0.366 121.500 121.223 -0.148 0.000 2.017 187 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 187 L C 2.134 178.979 176.870 -0.042 0.000 1.073 187 L CA 2.085 56.848 54.840 -0.129 0.000 0.745 187 L CB -0.919 40.894 42.059 -0.410 0.000 0.894 187 L HN 0.274 nan 8.230 nan 0.000 0.432 188 D N -0.059 120.307 120.400 -0.057 0.000 2.104 188 D HA -0.194 4.445 4.640 -0.002 0.000 0.194 188 D C 1.800 178.086 176.300 -0.023 0.000 0.994 188 D CA 1.636 55.620 54.000 -0.026 0.000 0.830 188 D CB -0.287 40.503 40.800 -0.017 0.000 0.959 188 D HN 0.444 nan 8.370 nan 0.000 0.452 189 D N 0.128 120.514 120.400 -0.024 0.000 2.104 189 D HA -0.109 4.530 4.640 -0.002 0.000 0.194 189 D C 2.040 178.319 176.300 -0.036 0.000 0.994 189 D CA 1.249 55.233 54.000 -0.027 0.000 0.830 189 D CB -0.622 40.163 40.800 -0.026 0.000 0.959 189 D HN 0.185 nan 8.370 nan 0.000 0.452 190 T N 1.703 116.240 114.554 -0.028 0.000 2.595 190 T HA -0.121 4.228 4.350 -0.002 0.000 0.264 190 T C 1.894 176.528 174.700 -0.109 0.000 1.058 190 T CA 0.992 63.057 62.100 -0.059 0.000 1.166 190 T CB -0.193 68.677 68.868 0.004 0.000 0.863 190 T HN 0.099 nan 8.240 nan 0.000 0.415 191 M N 1.067 120.613 119.600 -0.090 0.000 2.706 191 M HA 0.056 4.534 4.480 -0.002 0.000 0.253 191 M C 2.189 178.451 176.300 -0.064 0.000 1.063 191 M CA 0.530 55.774 55.300 -0.095 0.000 1.067 191 M CB -1.107 31.470 32.600 -0.040 0.000 1.423 191 M HN 0.285 nan 8.290 nan 0.000 0.530 192 A N -0.096 122.692 122.820 -0.054 0.000 2.275 192 A HA 0.205 4.524 4.320 -0.002 0.000 0.212 192 A C 1.769 179.326 177.584 -0.044 0.000 1.201 192 A CA 0.699 52.712 52.037 -0.040 0.000 0.843 192 A CB -0.097 18.885 19.000 -0.030 0.000 0.873 192 A HN 0.393 nan 8.150 nan 0.000 0.492 193 V N -5.504 114.374 119.914 -0.061 0.000 3.411 193 V HA 0.474 4.592 4.120 -0.002 0.000 0.287 193 V C 1.843 177.895 176.094 -0.069 0.000 1.543 193 V CA 0.732 62.997 62.300 -0.058 0.000 1.028 193 V CB -0.566 31.221 31.823 -0.061 0.000 0.840 193 V HN 0.301 nan 8.190 nan 0.000 0.435 194 A N 1.572 124.334 122.820 -0.096 0.000 1.896 194 A HA -0.300 4.019 4.320 -0.002 0.000 0.220 194 A C 1.854 179.404 177.584 -0.056 0.000 1.206 194 A CA 2.793 54.761 52.037 -0.116 0.000 0.647 194 A CB -0.942 17.966 19.000 -0.154 0.000 0.828 194 A HN 0.600 nan 8.150 nan 0.000 0.455 195 D N -0.381 119.996 120.400 -0.038 0.000 2.178 195 D HA -0.084 4.554 4.640 -0.002 0.000 0.201 195 D C 1.914 178.209 176.300 -0.009 0.000 0.980 195 D CA 1.073 55.063 54.000 -0.015 0.000 0.842 195 D CB -0.279 40.512 40.800 -0.015 0.000 0.948 195 D HN 0.583 nan 8.370 nan 0.000 0.472 196 I N 0.343 120.903 120.570 -0.017 0.000 2.110 196 I HA -0.259 3.910 4.170 -0.002 0.000 0.236 196 I C 2.171 178.287 176.117 -0.002 0.000 1.068 196 I CA 0.605 61.898 61.300 -0.011 0.000 1.333 196 I CB -0.248 37.741 38.000 -0.018 0.000 1.054 196 I HN -0.054 nan 8.210 nan 0.000 0.402 197 L N 0.729 121.945 121.223 -0.010 0.000 1.978 197 L HA -0.275 4.064 4.340 -0.002 0.000 0.218 197 L C 2.832 179.722 176.870 0.033 0.000 1.075 197 L CA 2.755 57.595 54.840 -0.000 0.000 0.767 197 L CB -1.830 40.215 42.059 -0.023 0.000 0.890 197 L HN 0.442 nan 8.230 nan 0.000 0.434 198 T N -3.293 111.291 114.554 0.051 0.000 2.802 198 T HA -0.223 4.126 4.350 -0.002 0.000 0.269 198 T C 1.803 176.549 174.700 0.077 0.000 1.062 198 T CA 1.431 63.603 62.100 0.120 0.000 1.133 198 T CB -0.836 68.121 68.868 0.147 0.000 0.852 198 T HN 0.479 nan 8.240 nan 0.000 0.485 199 S N 0.577 116.300 115.700 0.038 0.000 2.527 199 S HA 0.217 4.686 4.470 -0.002 0.000 0.222 199 S C 1.857 176.474 174.600 0.029 0.000 0.985 199 S CA 0.020 58.234 58.200 0.022 0.000 0.921 199 S CB -0.513 62.693 63.200 0.009 0.000 0.772 199 S HN 0.507 nan 8.310 nan 0.000 0.529 200 M N 1.336 120.958 119.600 0.037 0.000 2.509 200 M HA 0.256 4.735 4.480 -0.002 0.000 0.250 200 M C -0.029 176.304 176.300 0.055 0.000 1.132 200 M CA -0.033 55.291 55.300 0.040 0.000 1.080 200 M CB 0.299 32.918 32.600 0.032 0.000 1.408 200 M HN 0.059 nan 8.290 nan 0.000 0.484 201 V N 1.286 121.244 119.914 0.072 0.000 2.694 201 V HA 0.056 4.175 4.120 -0.002 0.000 0.306 201 V C 0.119 176.261 176.094 0.080 0.000 1.054 201 V CA 0.242 62.600 62.300 0.097 0.000 1.161 201 V CB 0.952 32.878 31.823 0.172 0.000 0.916 201 V HN 0.122 nan 8.190 nan 0.000 0.490 202 V N 3.460 123.421 119.914 0.079 0.000 3.226 202 V HA 0.450 4.569 4.120 -0.002 0.000 0.304 202 V C -1.249 174.884 176.094 0.066 0.000 1.336 202 V CA -0.771 61.567 62.300 0.063 0.000 1.066 202 V CB 2.561 34.419 31.823 0.057 0.000 1.087 202 V HN 0.900 nan 8.190 nan 0.000 0.451 203 D N 1.593 122.023 120.400 0.051 0.000 2.479 203 D HA 0.264 4.903 4.640 -0.002 0.000 0.218 203 D C 0.920 177.240 176.300 0.034 0.000 1.131 203 D CA 0.165 54.194 54.000 0.049 0.000 0.916 203 D CB 1.445 42.270 40.800 0.041 0.000 1.022 203 D HN 0.290 nan 8.370 nan 0.000 0.515 204 V N 3.259 123.197 119.914 0.041 0.000 2.287 204 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 204 V C 2.572 178.683 176.094 0.028 0.000 1.053 204 V CA 2.290 64.609 62.300 0.031 0.000 1.027 204 V CB -0.632 31.227 31.823 0.060 0.000 0.646 204 V HN 0.640 nan 8.190 nan 0.000 0.447 205 S N -0.183 115.545 115.700 0.046 0.000 2.383 205 S HA -0.259 4.210 4.470 -0.002 0.000 0.227 205 S C 1.737 176.359 174.600 0.038 0.000 1.026 205 S CA 1.848 60.079 58.200 0.052 0.000 0.981 205 S CB -0.554 62.679 63.200 0.054 0.000 0.818 205 S HN 0.650 nan 8.310 nan 0.000 0.472 206 D N 1.122 121.539 120.400 0.028 0.000 2.123 206 D HA -0.002 4.636 4.640 -0.002 0.000 0.200 206 D C 2.003 178.303 176.300 -0.000 0.000 0.976 206 D CA 1.020 55.032 54.000 0.020 0.000 0.831 206 D CB -0.278 40.536 40.800 0.023 0.000 0.974 206 D HN 0.399 nan 8.370 nan 0.000 0.469 207 L N 0.242 121.454 121.223 -0.018 0.000 1.971 207 L HA -0.218 4.121 4.340 -0.002 0.000 0.215 207 L C 2.146 178.944 176.870 -0.121 0.000 1.072 207 L CA 1.413 56.211 54.840 -0.070 0.000 0.758 207 L CB -0.351 41.645 42.059 -0.106 0.000 0.889 207 L HN 0.179 nan 8.230 nan 0.000 0.433 208 L N -0.113 121.043 121.223 -0.112 0.000 2.187 208 L HA -0.245 4.094 4.340 -0.002 0.000 0.213 208 L C 2.259 179.126 176.870 -0.005 0.000 1.100 208 L CA 1.337 56.132 54.840 -0.075 0.000 0.765 208 L CB -0.780 41.313 42.059 0.057 0.000 0.904 208 L HN 0.445 nan 8.230 nan 0.000 0.437 209 D N -0.473 119.930 120.400 0.005 0.000 2.117 209 D HA -0.191 4.448 4.640 -0.002 0.000 0.197 209 D C 2.218 178.501 176.300 -0.029 0.000 0.987 209 D CA 1.147 55.145 54.000 -0.003 0.000 0.829 209 D CB 0.176 40.985 40.800 0.015 0.000 0.961 209 D HN 0.172 nan 8.370 nan 0.000 0.460 210 Q N 0.422 120.211 119.800 -0.018 0.000 2.046 210 Q HA 0.014 4.353 4.340 -0.002 0.000 0.200 210 Q C 2.304 178.308 176.000 0.007 0.000 0.975 210 Q CA 1.498 57.296 55.803 -0.007 0.000 0.836 210 Q CB -1.173 27.567 28.738 0.004 0.000 0.896 210 Q HN 0.357 nan 8.270 nan 0.000 0.428 211 A N 1.677 124.505 122.820 0.013 0.000 1.883 211 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 211 A C 2.231 179.851 177.584 0.061 0.000 1.186 211 A CA 1.793 53.874 52.037 0.074 0.000 0.624 211 A CB -0.490 18.557 19.000 0.079 0.000 0.822 211 A HN 0.181 nan 8.150 nan 0.000 0.444 212 R N -0.050 120.465 120.500 0.025 0.000 2.070 212 R HA -0.165 4.174 4.340 -0.002 0.000 0.233 212 R C 2.233 178.502 176.300 -0.053 0.000 1.137 212 R CA 2.180 58.274 56.100 -0.010 0.000 0.945 212 R CB -0.674 29.571 30.300 -0.091 0.000 0.845 212 R HN 0.760 nan 8.270 nan 0.000 0.430 213 Q N -0.329 119.429 119.800 -0.071 0.000 2.181 213 Q HA -0.140 4.199 4.340 -0.002 0.000 0.205 213 Q C 2.170 178.157 176.000 -0.022 0.000 0.980 213 Q CA 1.468 57.233 55.803 -0.063 0.000 0.862 213 Q CB -0.082 28.623 28.738 -0.055 0.000 0.905 213 Q HN 0.351 nan 8.270 nan 0.000 0.429 214 R N -0.856 119.645 120.500 0.001 0.000 2.200 214 R HA 0.044 4.383 4.340 -0.002 0.000 0.208 214 R C 0.961 177.272 176.300 0.019 0.000 1.033 214 R CA 0.701 56.807 56.100 0.010 0.000 1.000 214 R CB 0.396 30.708 30.300 0.019 0.000 0.906 214 R HN 0.355 nan 8.270 nan 0.000 0.462 215 G N 2.135 110.962 108.800 0.045 0.000 2.164 215 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.212 215 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.212 215 G C -0.635 174.337 174.900 0.120 0.000 1.031 215 G CA -0.312 44.840 45.100 0.086 0.000 0.730 215 G HN 0.199 nan 8.290 nan 0.000 0.501 216 D N -0.261 120.217 120.400 0.129 0.000 2.339 216 D HA 0.380 5.019 4.640 -0.002 0.000 0.245 216 D C 0.440 176.948 176.300 0.347 0.000 1.115 216 D CA 0.043 54.127 54.000 0.140 0.000 0.917 216 D CB 0.424 41.331 40.800 0.179 0.000 1.192 216 D HN -0.048 nan 8.370 nan 0.000 0.428 217 F N 1.161 121.081 119.950 -0.049 0.000 2.434 217 F HA 0.139 4.665 4.527 -0.001 0.000 0.358 217 F C 0.374 176.240 175.800 0.109 0.000 1.136 217 F CA -0.733 57.219 58.000 -0.081 0.000 1.157 217 F CB 0.042 38.610 39.000 -0.720 0.000 1.167 217 F HN -0.159 nan 8.300 nan 0.000 0.539 218 V N 5.867 125.994 119.914 0.355 0.000 2.435 218 V HA 0.416 4.535 4.120 -0.002 0.000 0.290 218 V C -0.026 176.036 176.094 -0.054 0.000 1.030 218 V CA -0.825 61.529 62.300 0.091 0.000 0.881 218 V CB 1.831 33.596 31.823 -0.096 0.000 0.983 218 V HN 0.677 nan 8.190 nan 0.000 0.445 219 M N 5.856 125.355 119.600 -0.168 0.000 2.078 219 M HA 0.601 5.080 4.480 -0.002 0.000 0.320 219 M C -1.694 174.439 176.300 -0.277 0.000 0.969 219 M CA -0.158 55.063 55.300 -0.133 0.000 0.929 219 M CB 0.824 33.472 32.600 0.080 0.000 1.504 219 M HN 0.485 nan 8.290 nan 0.000 0.419 220 F N 3.132 123.185 119.950 0.171 0.000 2.411 220 F HA 0.385 4.911 4.527 -0.002 0.000 0.355 220 F C 0.453 176.406 175.800 0.254 0.000 1.117 220 F CA -0.405 57.731 58.000 0.226 0.000 1.139 220 F CB 0.827 39.944 39.000 0.196 0.000 1.120 220 F HN 0.507 nan 8.300 nan 0.000 0.493 221 E N 2.887 123.318 120.200 0.385 0.000 2.151 221 E HA 0.532 4.881 4.350 -0.002 0.000 0.275 221 E C -0.245 176.505 176.600 0.251 0.000 0.936 221 E CA -0.634 55.940 56.400 0.290 0.000 0.777 221 E CB 1.387 31.212 29.700 0.210 0.000 1.108 221 E HN 0.801 nan 8.360 nan 0.000 0.401 222 G N 2.330 111.302 108.800 0.285 0.000 2.477 222 G HA2 0.632 4.591 3.960 -0.002 0.000 0.304 222 G HA3 0.632 4.591 3.960 -0.002 0.000 0.304 222 G C -0.969 174.013 174.900 0.137 0.000 1.175 222 G CA -0.191 44.979 45.100 0.117 0.000 0.907 222 G HN 0.622 nan 8.290 nan 0.000 0.509 223 A N -0.391 122.448 122.820 0.031 0.000 2.430 223 A HA 0.823 5.142 4.320 -0.002 0.000 0.300 223 A C 0.122 177.770 177.584 0.106 0.000 1.124 223 A CA -0.192 51.933 52.037 0.146 0.000 0.766 223 A CB 1.277 20.284 19.000 0.011 0.000 1.328 223 A HN 0.914 nan 8.150 nan 0.000 0.424 224 Q N -1.460 118.416 119.800 0.127 0.000 1.261 224 Q HA -0.008 4.330 4.340 -0.002 0.000 0.355 224 Q C 0.266 176.317 176.000 0.085 0.000 0.992 224 Q CA 2.307 58.167 55.803 0.095 0.000 0.652 224 Q CB -1.530 27.253 28.738 0.074 0.000 4.564 224 Q HN 2.294 nan 8.270 nan 0.000 0.538 225 G N -3.031 105.810 108.800 0.069 0.000 2.646 225 G HA2 0.477 4.436 3.960 -0.002 0.000 0.291 225 G HA3 0.477 4.436 3.960 -0.002 0.000 0.291 225 G C 0.148 175.045 174.900 -0.006 0.000 1.445 225 G CA 0.067 45.183 45.100 0.027 0.000 0.814 225 G HN 0.444 nan 8.290 nan 0.000 0.495 226 T N 0.866 115.398 114.554 -0.037 0.000 2.684 226 T HA -0.194 4.155 4.350 -0.002 0.000 0.267 226 T C 2.120 176.787 174.700 -0.054 0.000 1.032 226 T CA 1.502 63.580 62.100 -0.036 0.000 1.155 226 T CB -0.262 68.569 68.868 -0.061 0.000 0.857 226 T HN 0.267 nan 8.240 nan 0.000 0.457 227 L N 0.273 121.373 121.223 -0.205 0.000 2.627 227 L HA 0.216 4.555 4.340 -0.002 0.000 0.233 227 L C 1.319 178.217 176.870 0.046 0.000 1.144 227 L CA 0.386 55.121 54.840 -0.174 0.000 0.892 227 L CB -0.172 41.538 42.059 -0.581 0.000 1.039 227 L HN 0.284 nan 8.230 nan 0.000 0.442 228 L N -1.462 119.802 121.223 0.068 0.000 2.857 228 L HA 0.179 4.517 4.340 -0.002 0.000 0.249 228 L C 0.645 177.561 176.870 0.076 0.000 1.172 228 L CA -0.182 54.725 54.840 0.112 0.000 0.980 228 L CB 0.282 42.413 42.059 0.120 0.000 1.299 228 L HN 0.120 nan 8.230 nan 0.000 0.535 229 D N 0.876 121.320 120.400 0.074 0.000 2.455 229 D HA -0.068 4.571 4.640 -0.002 0.000 0.241 229 D C 1.088 177.411 176.300 0.039 0.000 1.138 229 D CA 0.083 54.117 54.000 0.056 0.000 0.877 229 D CB 1.703 42.559 40.800 0.095 0.000 1.187 229 D HN 0.017 nan 8.370 nan 0.000 0.451 230 I N 3.456 124.021 120.570 -0.009 0.000 2.493 230 I HA -0.200 3.968 4.170 -0.002 0.000 0.254 230 I C 1.443 177.554 176.117 -0.010 0.000 1.160 230 I CA 1.395 62.705 61.300 0.018 0.000 1.445 230 I CB 0.048 38.018 38.000 -0.050 0.000 1.086 230 I HN 0.402 nan 8.210 nan 0.000 0.433 231 D N -0.939 119.363 120.400 -0.163 0.000 2.394 231 D HA -0.014 4.625 4.640 -0.002 0.000 0.237 231 D C 1.682 177.793 176.300 -0.316 0.000 1.028 231 D CA 0.805 54.592 54.000 -0.355 0.000 0.937 231 D CB -0.293 40.096 40.800 -0.684 0.000 1.072 231 D HN 0.395 nan 8.370 nan 0.000 0.457 232 H N 0.711 119.805 119.070 0.040 0.000 2.556 232 H HA 0.199 4.753 4.556 -0.002 0.000 0.268 232 H C 1.278 176.674 175.328 0.113 0.000 0.996 232 H CA 0.250 56.336 56.048 0.063 0.000 1.157 232 H CB -0.176 29.606 29.762 0.034 0.000 1.355 232 H HN 0.028 nan 8.280 nan 0.000 0.597 233 G N 0.596 109.495 108.800 0.166 0.000 2.525 233 G HA2 0.141 4.100 3.960 -0.002 0.000 0.287 233 G HA3 0.141 4.100 3.960 -0.002 0.000 0.287 233 G C 0.296 175.342 174.900 0.243 0.000 1.350 233 G CA -0.157 45.054 45.100 0.186 0.000 1.039 233 G HN 0.290 nan 8.290 nan 0.000 0.513 234 T N -1.839 112.831 114.554 0.193 0.000 4.313 234 T HA 0.188 4.536 4.350 -0.002 0.000 0.272 234 T C 0.016 174.838 174.700 0.204 0.000 1.298 234 T CA -0.564 61.626 62.100 0.150 0.000 1.124 234 T CB -0.893 67.886 68.868 -0.148 0.000 1.352 234 T HN 0.315 nan 8.240 nan 0.000 1.013 235 Y N 4.155 124.516 120.300 0.102 0.000 2.712 235 Y HA 0.185 4.734 4.550 -0.002 0.000 0.333 235 Y C -1.387 174.511 175.900 -0.002 0.000 1.225 235 Y CA -1.580 56.538 58.100 0.029 0.000 1.499 235 Y CB 1.011 39.485 38.460 0.023 0.000 1.288 235 Y HN 0.339 nan 8.280 nan 0.000 0.575 236 P HA -0.003 nan 4.420 nan 0.000 0.256 236 P C -1.143 175.714 177.300 -0.738 0.000 1.384 236 P CA 0.477 62.891 63.100 -1.144 0.000 0.879 236 P CB -0.220 30.796 31.700 -1.139 0.000 1.403 237 Y N 1.253 121.449 120.300 -0.174 0.000 2.812 237 Y HA 0.256 4.805 4.550 -0.002 0.000 0.354 237 Y C 1.186 177.050 175.900 -0.060 0.000 1.276 237 Y CA -0.598 57.434 58.100 -0.114 0.000 1.639 237 Y CB 0.001 38.398 38.460 -0.105 0.000 1.741 237 Y HN -0.102 nan 8.280 nan 0.000 0.479 238 V N -3.002 116.914 119.914 0.003 0.000 3.103 238 V HA 0.690 4.809 4.120 -0.002 0.000 0.311 238 V C -0.245 175.856 176.094 0.012 0.000 1.322 238 V CA -0.972 61.355 62.300 0.044 0.000 1.063 238 V CB 1.797 33.662 31.823 0.070 0.000 1.090 238 V HN 0.148 nan 8.190 nan 0.000 0.462 239 T N -0.757 113.810 114.554 0.021 0.000 2.923 239 T HA 0.447 4.795 4.350 -0.002 0.000 0.281 239 T C 0.808 175.486 174.700 -0.037 0.000 0.995 239 T CA 0.310 62.412 62.100 0.003 0.000 0.985 239 T CB 1.502 70.382 68.868 0.020 0.000 1.114 239 T HN 0.921 nan 8.240 nan 0.000 0.548 240 S N 1.153 116.813 115.700 -0.067 0.000 2.631 240 S HA 0.204 4.673 4.470 -0.002 0.000 0.217 240 S C 0.573 174.862 174.600 -0.518 0.000 0.958 240 S CA -0.393 57.706 58.200 -0.169 0.000 0.920 240 S CB -0.247 62.943 63.200 -0.017 0.000 0.776 240 S HN 0.768 nan 8.310 nan 0.000 0.517 241 S N 0.924 116.339 115.700 -0.475 0.000 2.745 241 S HA 0.523 4.992 4.470 -0.002 0.000 0.306 241 S C -1.036 173.462 174.600 -0.169 0.000 1.137 241 S CA -1.143 56.748 58.200 -0.516 0.000 0.900 241 S CB 0.592 63.436 63.200 -0.593 0.000 1.176 241 S HN 0.138 nan 8.310 nan 0.000 0.520 242 N N 1.267 119.922 118.700 -0.075 0.000 2.437 242 N HA 0.317 5.056 4.740 -0.002 0.000 0.243 242 N C 0.687 176.290 175.510 0.156 0.000 1.041 242 N CA -0.188 52.881 53.050 0.032 0.000 0.940 242 N CB 1.174 39.681 38.487 0.032 0.000 1.133 242 N HN 0.784 nan 8.380 nan 0.000 0.506 243 T N -2.295 112.342 114.554 0.139 0.000 3.129 243 T HA -0.023 4.326 4.350 -0.002 0.000 0.251 243 T C 0.828 175.648 174.700 0.201 0.000 1.117 243 T CA -0.276 61.944 62.100 0.201 0.000 1.034 243 T CB -0.490 68.450 68.868 0.119 0.000 0.968 243 T HN 0.444 nan 8.240 nan 0.000 0.526 244 T N -0.935 113.699 114.554 0.134 0.000 2.909 244 T HA 0.689 5.038 4.350 -0.002 0.000 0.289 244 T C 1.708 176.377 174.700 -0.052 0.000 1.005 244 T CA -0.326 61.806 62.100 0.052 0.000 1.084 244 T CB 1.467 70.370 68.868 0.057 0.000 0.975 244 T HN 0.136 nan 8.240 nan 0.000 0.509 245 A N 2.034 124.778 122.820 -0.127 0.000 2.104 245 A HA -0.014 4.305 4.320 -0.002 0.000 0.223 245 A C 2.362 179.760 177.584 -0.310 0.000 1.164 245 A CA 1.928 53.804 52.037 -0.267 0.000 0.659 245 A CB -1.587 17.290 19.000 -0.206 0.000 0.808 245 A HN 1.145 nan 8.150 nan 0.000 0.465 246 G N -0.882 107.806 108.800 -0.187 0.000 2.471 246 G HA2 0.095 4.054 3.960 -0.002 0.000 0.219 246 G HA3 0.095 4.054 3.960 -0.002 0.000 0.219 246 G C 1.286 176.086 174.900 -0.166 0.000 1.125 246 G CA 0.976 45.982 45.100 -0.157 0.000 0.775 246 G HN 0.752 nan 8.290 nan 0.000 0.548 247 G N -0.039 108.659 108.800 -0.169 0.000 2.848 247 G HA2 0.104 4.062 3.960 -0.002 0.000 0.208 247 G HA3 0.104 4.062 3.960 -0.002 0.000 0.208 247 G C 1.452 176.226 174.900 -0.211 0.000 1.152 247 G CA 0.631 45.700 45.100 -0.052 0.000 0.789 247 G HN 0.294 nan 8.290 nan 0.000 0.531 248 V N 1.022 120.560 119.914 -0.627 0.000 2.323 248 V HA -0.050 4.069 4.120 -0.002 0.000 0.244 248 V C 3.129 178.995 176.094 -0.380 0.000 1.041 248 V CA 2.031 63.899 62.300 -0.721 0.000 1.025 248 V CB -0.313 31.016 31.823 -0.823 0.000 0.656 248 V HN 0.413 nan 8.190 nan 0.000 0.451 249 A N 0.236 122.872 122.820 -0.307 0.000 2.067 249 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 249 A C 2.383 179.912 177.584 -0.092 0.000 1.156 249 A CA 1.779 53.694 52.037 -0.205 0.000 0.683 249 A CB -0.597 18.288 19.000 -0.192 0.000 0.808 249 A HN 0.625 nan 8.150 nan 0.000 0.455 250 T N -3.816 110.703 114.554 -0.059 0.000 2.937 250 T HA 0.146 4.495 4.350 -0.002 0.000 0.260 250 T C 1.579 176.315 174.700 0.059 0.000 1.051 250 T CA 1.298 63.400 62.100 0.004 0.000 1.141 250 T CB -0.283 68.592 68.868 0.013 0.000 0.879 250 T HN 0.332 nan 8.240 nan 0.000 0.459 251 G N 0.578 109.442 108.800 0.107 0.000 3.233 251 G HA2 0.334 4.293 3.960 -0.002 0.000 0.234 251 G HA3 0.334 4.293 3.960 -0.002 0.000 0.234 251 G C 1.340 176.342 174.900 0.170 0.000 1.137 251 G CA 0.490 45.690 45.100 0.166 0.000 0.763 251 G HN 0.664 nan 8.290 nan 0.000 0.549 252 S N -2.126 113.650 115.700 0.127 0.000 2.830 252 S HA 0.427 4.895 4.470 -0.002 0.000 0.249 252 S C 1.682 176.341 174.600 0.098 0.000 1.084 252 S CA 1.147 59.437 58.200 0.149 0.000 0.852 252 S CB 0.454 63.757 63.200 0.171 0.000 0.802 252 S HN 1.336 nan 8.310 nan 0.000 0.481 253 G N 1.152 109.980 108.800 0.047 0.000 2.184 253 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.206 253 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.206 253 G C -0.173 174.749 174.900 0.037 0.000 0.995 253 G CA 0.010 45.134 45.100 0.040 0.000 0.651 253 G HN 0.731 nan 8.290 nan 0.000 0.511 254 L N 2.143 123.373 121.223 0.012 0.000 2.461 254 L HA 0.655 4.993 4.340 -0.002 0.000 0.272 254 L C 1.238 178.107 176.870 -0.003 0.000 1.197 254 L CA 0.617 55.479 54.840 0.037 0.000 0.836 254 L CB 0.658 42.696 42.059 -0.036 0.000 1.105 254 L HN 0.456 nan 8.230 nan 0.000 0.477 255 G N 4.473 113.333 108.800 0.101 0.000 2.340 255 G HA2 0.207 4.166 3.960 -0.002 0.000 0.245 255 G HA3 0.207 4.166 3.960 -0.002 0.000 0.245 255 G C -1.683 173.041 174.900 -0.293 0.000 1.294 255 G CA -0.514 44.516 45.100 -0.117 0.000 0.896 255 G HN 0.745 nan 8.290 nan 0.000 0.522 256 P HA -0.133 nan 4.420 nan 0.000 0.221 256 P C 1.268 178.378 177.300 -0.316 0.000 1.145 256 P CA 0.853 63.797 63.100 -0.259 0.000 0.795 256 P CB 0.306 31.887 31.700 -0.199 0.000 0.775 257 R N -1.670 118.520 120.500 -0.518 0.000 2.313 257 R HA 0.017 4.356 4.340 -0.002 0.000 0.199 257 R C 1.114 177.128 176.300 -0.477 0.000 0.958 257 R CA 0.523 56.308 56.100 -0.524 0.000 1.047 257 R CB -0.262 29.698 30.300 -0.567 0.000 0.955 257 R HN 0.303 nan 8.270 nan 0.000 0.481 258 Y N -0.529 119.756 120.300 -0.025 0.000 2.458 258 Y HA 0.149 4.698 4.550 -0.002 0.000 0.256 258 Y C 0.763 176.678 175.900 0.025 0.000 1.159 258 Y CA -1.059 57.047 58.100 0.011 0.000 1.261 258 Y CB 0.255 38.735 38.460 0.033 0.000 1.119 258 Y HN -0.300 nan 8.280 nan 0.000 0.524 259 V N 2.646 122.587 119.914 0.045 0.000 2.479 259 V HA -0.029 4.090 4.120 -0.002 0.000 0.281 259 V C 0.632 176.761 176.094 0.058 0.000 1.031 259 V CA 0.328 62.644 62.300 0.025 0.000 1.038 259 V CB 0.844 32.604 31.823 -0.104 0.000 0.981 259 V HN 0.285 nan 8.190 nan 0.000 0.478 260 D N 2.738 123.204 120.400 0.110 0.000 2.338 260 D HA 0.061 4.699 4.640 -0.002 0.000 0.224 260 D C -0.085 176.284 176.300 0.115 0.000 0.967 260 D CA 1.075 55.137 54.000 0.103 0.000 0.896 260 D CB 0.594 41.467 40.800 0.121 0.000 1.028 260 D HN 0.553 nan 8.370 nan 0.000 0.493 261 Y N 1.053 121.317 120.300 -0.060 0.000 2.330 261 Y HA 0.327 4.876 4.550 -0.002 0.000 0.324 261 Y C -1.497 174.340 175.900 -0.104 0.000 1.093 261 Y CA -0.884 57.155 58.100 -0.101 0.000 1.103 261 Y CB 1.396 39.769 38.460 -0.144 0.000 1.183 261 Y HN -0.391 nan 8.280 nan 0.000 0.433 262 V N 7.772 127.515 119.914 -0.285 0.000 2.334 262 V HA 0.270 4.389 4.120 -0.002 0.000 0.267 262 V C -0.439 175.476 176.094 -0.299 0.000 1.040 262 V CA -0.606 61.577 62.300 -0.196 0.000 0.866 262 V CB 0.824 32.520 31.823 -0.211 0.000 1.019 262 V HN 0.622 nan 8.190 nan 0.000 0.468 263 L N 5.483 126.715 121.223 0.014 0.000 2.265 263 L HA 0.771 5.109 4.340 -0.002 0.000 0.288 263 L C 0.666 177.548 176.870 0.020 0.000 1.058 263 L CA 0.304 55.210 54.840 0.110 0.000 0.809 263 L CB 0.977 43.189 42.059 0.255 0.000 1.179 263 L HN 0.638 nan 8.230 nan 0.000 0.429 264 G N 6.401 115.180 108.800 -0.035 0.000 2.319 264 G HA2 0.485 4.444 3.960 -0.002 0.000 0.308 264 G HA3 0.485 4.444 3.960 -0.002 0.000 0.308 264 G C -0.504 174.551 174.900 0.258 0.000 1.117 264 G CA -0.556 44.587 45.100 0.071 0.000 0.903 264 G HN 0.478 nan 8.290 nan 0.000 0.436 265 I N 3.033 123.705 120.570 0.171 0.000 2.337 265 I HA 0.222 4.390 4.170 -0.002 0.000 0.291 265 I C -0.375 175.808 176.117 0.110 0.000 1.046 265 I CA -0.926 60.449 61.300 0.126 0.000 1.324 265 I CB 0.979 39.007 38.000 0.047 0.000 1.409 265 I HN 0.167 nan 8.210 nan 0.000 0.494 266 L N 7.681 128.948 121.223 0.072 0.000 2.316 266 L HA 0.393 4.731 4.340 -0.002 0.000 0.280 266 L C 0.108 176.937 176.870 -0.068 0.000 1.006 266 L CA -0.352 54.443 54.840 -0.074 0.000 0.836 266 L CB 0.969 42.787 42.059 -0.402 0.000 1.221 266 L HN 0.490 nan 8.230 nan 0.000 0.418 267 K N 3.187 123.540 120.400 -0.077 0.000 2.270 267 K HA 0.347 4.666 4.320 -0.002 0.000 0.276 267 K C 1.069 177.662 176.600 -0.011 0.000 1.023 267 K CA 0.442 56.671 56.287 -0.097 0.000 0.955 267 K CB 1.506 33.850 32.500 -0.261 0.000 0.975 267 K HN 0.795 nan 8.250 nan 0.000 0.471 268 A N 4.118 127.020 122.820 0.136 0.000 2.186 268 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 268 A C -0.103 177.796 177.584 0.525 0.000 1.159 268 A CA 1.095 53.365 52.037 0.388 0.000 0.680 268 A CB -0.709 18.578 19.000 0.479 0.000 0.787 268 A HN 0.739 nan 8.150 nan 0.000 0.467 269 Y N -4.962 115.476 120.300 0.230 0.000 2.638 269 Y HA 0.702 5.251 4.550 -0.002 0.000 0.335 269 Y C -0.263 175.773 175.900 0.227 0.000 1.155 269 Y CA -1.173 57.081 58.100 0.255 0.000 1.046 269 Y CB 0.382 38.949 38.460 0.178 0.000 1.303 269 Y HN -0.175 nan 8.280 nan 0.000 0.460 270 S N 0.766 116.677 115.700 0.352 0.000 2.687 270 S HA 0.822 5.291 4.470 -0.002 0.000 0.283 270 S C -0.643 174.064 174.600 0.180 0.000 1.170 270 S CA -0.190 58.186 58.200 0.294 0.000 1.008 270 S CB 1.445 65.015 63.200 0.616 0.000 1.026 270 S HN 0.876 nan 8.310 nan 0.000 0.541 271 T N -0.081 114.414 114.554 -0.100 0.000 2.889 271 T HA 0.678 5.027 4.350 -0.002 0.000 0.315 271 T C -1.182 173.163 174.700 -0.593 0.000 1.291 271 T CA -1.035 60.911 62.100 -0.257 0.000 1.028 271 T CB 1.345 70.134 68.868 -0.131 0.000 1.235 271 T HN 0.513 nan 8.240 nan 0.000 0.491 272 R N 0.773 120.893 120.500 -0.632 0.000 2.584 272 R HA 0.667 5.006 4.340 -0.002 0.000 0.276 272 R C -1.579 174.508 176.300 -0.357 0.000 1.046 272 R CA -0.897 54.784 56.100 -0.698 0.000 0.906 272 R CB 2.669 32.289 30.300 -1.133 0.000 1.215 272 R HN 0.711 nan 8.270 nan 0.000 0.449 273 V N 0.202 119.965 119.914 -0.251 0.000 2.531 273 V HA 0.907 5.026 4.120 -0.002 0.000 0.301 273 V C 0.295 176.312 176.094 -0.129 0.000 1.034 273 V CA -0.558 61.651 62.300 -0.151 0.000 0.865 273 V CB 1.217 32.989 31.823 -0.085 0.000 0.995 273 V HN 1.045 nan 8.190 nan 0.000 0.424 274 G N 2.681 111.414 108.800 -0.112 0.000 2.619 274 G HA2 0.455 4.414 3.960 -0.002 0.000 0.686 274 G HA3 0.455 4.414 3.960 -0.002 0.000 0.686 274 G C -0.203 174.612 174.900 -0.140 0.000 1.256 274 G CA -0.087 44.964 45.100 -0.081 0.000 0.826 274 G HN 1.842 nan 8.290 nan 0.000 0.619 275 A N -0.421 122.321 122.820 -0.129 0.000 2.386 275 A HA 1.089 5.407 4.320 -0.002 0.000 0.246 275 A C 1.390 178.673 177.584 -0.503 0.000 1.089 275 A CA 1.514 53.358 52.037 -0.322 0.000 0.790 275 A CB 0.467 19.241 19.000 -0.377 0.000 1.042 275 A HN 2.984 nan 8.150 nan 0.000 0.497 276 G N -0.422 107.972 108.800 -0.677 0.000 2.334 276 G HA2 0.323 4.282 3.960 -0.002 0.000 0.566 276 G HA3 0.323 4.282 3.960 -0.002 0.000 0.566 276 G C -3.335 171.345 174.900 -0.368 0.000 1.413 276 G CA -0.495 44.257 45.100 -0.578 0.000 0.993 276 G HN 0.753 nan 8.290 nan 0.000 0.642 277 P HA 0.449 nan 4.420 nan 0.000 0.266 277 P C -0.823 176.375 177.300 -0.170 0.000 1.195 277 P CA 0.190 63.137 63.100 -0.255 0.000 0.768 277 P CB 0.477 31.859 31.700 -0.531 0.000 0.838 278 F N 4.911 124.739 119.950 -0.203 0.000 3.508 278 F HA 0.277 4.803 4.527 -0.002 0.000 0.414 278 F C -2.354 173.448 175.800 0.003 0.000 1.119 278 F CA -2.707 55.179 58.000 -0.190 0.000 1.383 278 F CB 0.162 38.891 39.000 -0.452 0.000 2.460 278 F HN 0.088 nan 8.300 nan 0.000 0.737 279 P HA -0.162 nan 4.420 nan 0.000 0.213 279 P C 1.454 178.773 177.300 0.032 0.000 1.176 279 P CA 2.817 65.979 63.100 0.104 0.000 0.919 279 P CB 0.036 31.741 31.700 0.009 0.000 0.791 280 T N -2.683 111.956 114.554 0.141 0.000 3.541 280 T HA -0.037 4.312 4.350 -0.002 0.000 0.255 280 T C 0.486 174.998 174.700 -0.315 0.000 1.158 280 T CA -0.050 62.161 62.100 0.186 0.000 1.000 280 T CB -1.143 68.027 68.868 0.504 0.000 1.008 280 T HN 0.195 nan 8.240 nan 0.000 0.568 281 E N 1.114 120.783 120.200 -0.886 0.000 2.376 281 E HA 0.300 4.649 4.350 -0.002 0.000 0.266 281 E C -0.616 175.611 176.600 -0.622 0.000 1.009 281 E CA -0.353 55.274 56.400 -1.288 0.000 0.902 281 E CB 0.353 29.328 29.700 -1.208 0.000 0.972 281 E HN 0.481 nan 8.360 nan 0.000 0.439 282 L N 4.988 125.801 121.223 -0.684 0.000 2.334 282 L HA 0.357 4.696 4.340 -0.002 0.000 0.276 282 L C -0.307 176.226 176.870 -0.561 0.000 1.014 282 L CA -0.673 53.914 54.840 -0.422 0.000 0.815 282 L CB 1.050 42.839 42.059 -0.449 0.000 1.268 282 L HN 0.727 nan 8.230 nan 0.000 0.428 283 F N -0.066 119.799 119.950 -0.143 0.000 2.791 283 F HA 0.153 4.679 4.527 -0.002 0.000 0.316 283 F C 0.263 176.015 175.800 -0.080 0.000 1.134 283 F CA -0.832 57.105 58.000 -0.106 0.000 1.222 283 F CB 0.541 39.490 39.000 -0.086 0.000 1.034 283 F HN 0.450 nan 8.300 nan 0.000 0.516 284 D N -0.955 119.470 120.400 0.040 0.000 2.414 284 D HA 0.168 4.807 4.640 -0.002 0.000 0.241 284 D C 1.019 177.301 176.300 -0.030 0.000 1.008 284 D CA -0.526 53.483 54.000 0.015 0.000 1.001 284 D CB 0.839 41.650 40.800 0.020 0.000 1.277 284 D HN 0.128 nan 8.370 nan 0.000 0.538 285 E N -0.212 119.977 120.200 -0.017 0.000 2.197 285 E HA -0.297 4.052 4.350 -0.002 0.000 0.205 285 E C 1.484 178.075 176.600 -0.016 0.000 1.029 285 E CA 2.322 58.713 56.400 -0.015 0.000 0.828 285 E CB -1.159 28.530 29.700 -0.019 0.000 0.737 285 E HN 0.494 nan 8.360 nan 0.000 0.464 286 T N -0.021 114.493 114.554 -0.066 0.000 2.746 286 T HA -0.105 4.243 4.350 -0.002 0.000 0.267 286 T C 1.887 176.506 174.700 -0.135 0.000 1.039 286 T CA 1.522 63.557 62.100 -0.107 0.000 1.142 286 T CB -0.713 68.036 68.868 -0.199 0.000 0.866 286 T HN 0.530 nan 8.240 nan 0.000 0.444 287 G N 0.535 109.207 108.800 -0.214 0.000 2.448 287 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.218 287 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.218 287 G C 1.491 176.283 174.900 -0.181 0.000 1.135 287 G CA 0.671 45.612 45.100 -0.264 0.000 0.784 287 G HN 0.443 nan 8.290 nan 0.000 0.543 288 E N 0.198 120.340 120.200 -0.096 0.000 2.122 288 E HA -0.003 4.346 4.350 -0.002 0.000 0.190 288 E C 1.878 178.453 176.600 -0.041 0.000 0.977 288 E CA 0.153 56.514 56.400 -0.064 0.000 0.820 288 E CB -0.461 29.227 29.700 -0.020 0.000 0.770 288 E HN 0.302 nan 8.360 nan 0.000 0.462 289 F N 1.073 120.932 119.950 -0.152 0.000 2.091 289 F HA -0.179 4.346 4.527 -0.002 0.000 0.299 289 F C 1.603 177.293 175.800 -0.184 0.000 1.103 289 F CA 1.644 59.554 58.000 -0.150 0.000 1.228 289 F CB -0.413 38.485 39.000 -0.169 0.000 0.984 289 F HN 0.055 nan 8.300 nan 0.000 0.477 290 L N -0.522 120.342 121.223 -0.598 0.000 2.083 290 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 290 L C 2.894 179.491 176.870 -0.455 0.000 1.083 290 L CA 1.243 55.617 54.840 -0.777 0.000 0.752 290 L CB -1.263 40.430 42.059 -0.610 0.000 0.899 290 L HN 0.460 nan 8.230 nan 0.000 0.433 291 C N 1.387 120.514 119.300 -0.287 0.000 2.413 291 C HA -0.211 4.248 4.460 -0.002 0.000 0.278 291 C C 3.083 177.995 174.990 -0.129 0.000 1.224 291 C CA 1.636 60.522 59.018 -0.220 0.000 1.732 291 C CB -0.708 26.899 27.740 -0.222 0.000 2.050 291 C HN 0.602 nan 8.230 nan 0.000 0.463 292 K N -0.372 119.974 120.400 -0.090 0.000 2.057 292 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 292 K C 1.916 178.478 176.600 -0.063 0.000 1.049 292 K CA 1.608 57.896 56.287 0.001 0.000 0.931 292 K CB -0.503 31.998 32.500 0.001 0.000 0.714 292 K HN 0.477 nan 8.250 nan 0.000 0.440 293 Q N 0.564 120.214 119.800 -0.249 0.000 2.096 293 Q HA -0.011 4.328 4.340 -0.002 0.000 0.197 293 Q C 2.337 178.258 176.000 -0.132 0.000 0.964 293 Q CA 1.875 57.517 55.803 -0.269 0.000 0.838 293 Q CB -0.290 28.081 28.738 -0.612 0.000 0.906 293 Q HN 0.622 nan 8.270 nan 0.000 0.444 294 G N 0.581 109.307 108.800 -0.124 0.000 2.985 294 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.209 294 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.209 294 G C 0.333 175.288 174.900 0.092 0.000 1.165 294 G CA 0.110 45.253 45.100 0.071 0.000 0.776 294 G HN 0.464 nan 8.290 nan 0.000 0.541 295 N N 0.610 119.359 118.700 0.080 0.000 2.725 295 N HA -0.147 4.591 4.740 -0.002 0.000 0.251 295 N C -0.332 175.307 175.510 0.215 0.000 1.031 295 N CA 0.425 53.597 53.050 0.204 0.000 0.720 295 N CB -0.623 37.964 38.487 0.167 0.000 0.930 295 N HN 0.269 nan 8.380 nan 0.000 0.543 296 E N 0.783 120.973 120.200 -0.017 0.000 1.791 296 E HA 0.120 4.469 4.350 -0.002 0.000 0.263 296 E C -0.492 175.777 176.600 -0.551 0.000 1.213 296 E CA 0.505 56.796 56.400 -0.182 0.000 0.991 296 E CB -0.430 29.165 29.700 -0.175 0.000 1.068 296 E HN 0.320 nan 8.360 nan 0.000 0.417 297 F N -0.369 119.583 119.950 0.004 0.000 2.561 297 F HA 0.333 4.859 4.527 -0.002 0.000 0.313 297 F C 1.117 176.922 175.800 0.009 0.000 1.126 297 F CA -1.141 56.859 58.000 0.001 0.000 0.918 297 F CB 1.688 40.689 39.000 0.002 0.000 1.199 297 F HN 0.259 nan 8.300 nan 0.000 0.444 298 G N 1.103 109.986 108.800 0.138 0.000 2.178 298 G HA2 0.265 4.223 3.960 -0.002 0.000 0.244 298 G HA3 0.265 4.223 3.960 -0.002 0.000 0.244 298 G C 0.661 175.636 174.900 0.125 0.000 1.213 298 G CA 0.297 45.456 45.100 0.098 0.000 0.912 298 G HN 0.984 nan 8.290 nan 0.000 0.474 299 A N 2.297 125.187 122.820 0.117 0.000 2.218 299 A HA 0.229 4.548 4.320 -0.002 0.000 0.209 299 A C 2.092 179.798 177.584 0.203 0.000 1.168 299 A CA 1.590 53.707 52.037 0.133 0.000 0.804 299 A CB 0.229 19.288 19.000 0.100 0.000 0.834 299 A HN 0.579 nan 8.150 nan 0.000 0.482 300 T N -1.347 113.310 114.554 0.172 0.000 3.056 300 T HA 0.010 4.358 4.350 -0.002 0.000 0.241 300 T C 2.006 176.738 174.700 0.054 0.000 1.006 300 T CA 1.508 63.699 62.100 0.153 0.000 1.115 300 T CB 0.090 69.016 68.868 0.098 0.000 0.939 300 T HN 0.652 nan 8.240 nan 0.000 0.462 301 T N -1.450 113.135 114.554 0.053 0.000 3.018 301 T HA 0.437 4.786 4.350 -0.002 0.000 0.246 301 T C 1.791 176.524 174.700 0.055 0.000 1.026 301 T CA 0.838 62.958 62.100 0.033 0.000 1.081 301 T CB 0.107 68.986 68.868 0.019 0.000 0.970 301 T HN 0.495 nan 8.240 nan 0.000 0.475 302 G N 1.947 110.799 108.800 0.087 0.000 2.132 302 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.234 302 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.234 302 G C 0.041 175.037 174.900 0.161 0.000 0.989 302 G CA -0.276 44.894 45.100 0.116 0.000 0.676 302 G HN 0.656 nan 8.290 nan 0.000 0.522 303 R N 0.194 120.765 120.500 0.119 0.000 2.490 303 R HA 0.336 4.675 4.340 -0.002 0.000 0.280 303 R C 0.963 177.321 176.300 0.097 0.000 1.077 303 R CA -0.603 55.555 56.100 0.097 0.000 1.065 303 R CB 0.542 30.859 30.300 0.030 0.000 1.003 303 R HN 0.207 nan 8.270 nan 0.000 0.470 304 R N 3.195 123.739 120.500 0.074 0.000 2.484 304 R HA 0.005 4.344 4.340 -0.002 0.000 0.293 304 R C -0.241 175.909 176.300 -0.249 0.000 1.023 304 R CA 0.336 56.326 56.100 -0.182 0.000 1.037 304 R CB 0.459 30.705 30.300 -0.090 0.000 0.951 304 R HN 0.482 nan 8.270 nan 0.000 0.418 305 R N 4.122 124.388 120.500 -0.390 0.000 2.404 305 R HA 0.242 4.581 4.340 -0.002 0.000 0.291 305 R C 0.025 176.187 176.300 -0.230 0.000 1.025 305 R CA -0.655 55.292 56.100 -0.256 0.000 0.991 305 R CB 1.271 31.443 30.300 -0.214 0.000 1.053 305 R HN 0.441 nan 8.270 nan 0.000 0.479 306 R N 1.096 121.492 120.500 -0.172 0.000 2.490 306 R HA 0.133 4.472 4.340 -0.002 0.000 0.280 306 R C 0.295 176.604 176.300 0.015 0.000 1.077 306 R CA 0.036 56.066 56.100 -0.116 0.000 1.065 306 R CB 0.768 31.032 30.300 -0.059 0.000 1.003 306 R HN 0.671 nan 8.270 nan 0.000 0.470 307 T N -1.397 113.152 114.554 -0.008 0.000 2.930 307 T HA 0.825 5.174 4.350 -0.002 0.000 0.290 307 T C 0.116 174.809 174.700 -0.012 0.000 1.052 307 T CA -0.788 61.366 62.100 0.091 0.000 1.017 307 T CB 2.437 71.279 68.868 -0.043 0.000 1.137 307 T HN 0.718 nan 8.240 nan 0.000 0.511 308 G N -0.598 108.306 108.800 0.172 0.000 2.506 308 G HA2 0.497 4.455 3.960 -0.002 0.000 0.292 308 G HA3 0.497 4.455 3.960 -0.002 0.000 0.292 308 G C -1.747 173.253 174.900 0.167 0.000 1.425 308 G CA -1.257 43.806 45.100 -0.062 0.000 0.788 308 G HN 0.768 nan 8.290 nan 0.000 0.490 309 W N -0.661 120.815 121.300 0.293 0.000 2.049 309 W HA 0.521 5.179 4.660 -0.002 0.000 0.356 309 W C 0.728 177.506 176.519 0.432 0.000 1.323 309 W CA -0.541 57.016 57.345 0.354 0.000 1.336 309 W CB 0.555 30.229 29.460 0.355 0.000 1.176 309 W HN 0.404 nan 8.180 nan 0.000 0.623 310 L N 2.624 124.258 121.223 0.685 0.000 2.453 310 L HA 0.021 4.360 4.340 -0.002 0.000 0.272 310 L C -0.040 177.080 176.870 0.417 0.000 1.182 310 L CA 0.671 55.791 54.840 0.467 0.000 0.858 310 L CB 0.068 42.337 42.059 0.349 0.000 1.120 310 L HN 0.265 nan 8.230 nan 0.000 0.474 311 D N 2.704 123.312 120.400 0.346 0.000 2.477 311 D HA 0.150 4.789 4.640 -0.002 0.000 0.239 311 D C 0.674 177.065 176.300 0.152 0.000 1.102 311 D CA -0.161 54.026 54.000 0.311 0.000 0.901 311 D CB 1.011 42.087 40.800 0.460 0.000 1.026 311 D HN 0.679 nan 8.370 nan 0.000 0.515 312 T N 1.335 115.937 114.554 0.080 0.000 2.946 312 T HA -0.079 4.269 4.350 -0.002 0.000 0.271 312 T C 1.923 176.603 174.700 -0.034 0.000 1.104 312 T CA 0.695 62.797 62.100 0.004 0.000 1.114 312 T CB 0.386 69.242 68.868 -0.020 0.000 0.867 312 T HN 0.266 nan 8.240 nan 0.000 0.513 313 V N 1.278 121.149 119.914 -0.072 0.000 2.331 313 V HA -0.005 4.114 4.120 -0.002 0.000 0.242 313 V C 2.865 178.905 176.094 -0.091 0.000 1.034 313 V CA 1.423 63.590 62.300 -0.222 0.000 1.027 313 V CB -1.129 30.260 31.823 -0.724 0.000 0.667 313 V HN 0.477 nan 8.190 nan 0.000 0.457 314 A N -0.162 122.699 122.820 0.069 0.000 1.972 314 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 314 A C 2.342 179.919 177.584 -0.011 0.000 1.169 314 A CA 1.897 54.004 52.037 0.117 0.000 0.635 314 A CB -0.557 18.542 19.000 0.164 0.000 0.810 314 A HN 0.335 nan 8.150 nan 0.000 0.446 315 V N -0.311 119.597 119.914 -0.009 0.000 2.379 315 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 315 V C 2.535 178.655 176.094 0.042 0.000 1.044 315 V CA 1.931 64.236 62.300 0.008 0.000 1.036 315 V CB -0.729 31.097 31.823 0.004 0.000 0.664 315 V HN 0.513 nan 8.190 nan 0.000 0.453 316 R N -0.240 120.265 120.500 0.009 0.000 2.159 316 R HA -0.197 4.142 4.340 -0.002 0.000 0.237 316 R C 2.448 178.730 176.300 -0.029 0.000 1.131 316 R CA 1.510 57.606 56.100 -0.007 0.000 0.982 316 R CB -0.282 29.991 30.300 -0.044 0.000 0.868 316 R HN 0.347 nan 8.270 nan 0.000 0.453 317 R N 1.007 121.488 120.500 -0.032 0.000 2.061 317 R HA -0.050 4.289 4.340 -0.002 0.000 0.230 317 R C 2.047 178.320 176.300 -0.045 0.000 1.140 317 R CA 1.869 57.947 56.100 -0.037 0.000 0.940 317 R CB -0.777 29.523 30.300 -0.001 0.000 0.839 317 R HN 0.157 nan 8.270 nan 0.000 0.429 318 A N 0.170 122.971 122.820 -0.031 0.000 1.940 318 A HA -0.206 4.113 4.320 -0.002 0.000 0.221 318 A C 2.370 179.921 177.584 -0.055 0.000 1.190 318 A CA 2.198 54.214 52.037 -0.036 0.000 0.647 318 A CB -1.083 17.910 19.000 -0.012 0.000 0.821 318 A HN 0.228 nan 8.150 nan 0.000 0.457 319 V N 1.094 120.985 119.914 -0.039 0.000 2.231 319 V HA -0.404 3.715 4.120 -0.002 0.000 0.248 319 V C 2.898 178.918 176.094 -0.123 0.000 1.054 319 V CA 2.601 64.843 62.300 -0.096 0.000 1.015 319 V CB -1.166 30.624 31.823 -0.055 0.000 0.638 319 V HN 0.936 nan 8.190 nan 0.000 0.444 320 Q N -0.407 119.332 119.800 -0.102 0.000 2.084 320 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 320 Q C 2.161 178.080 176.000 -0.134 0.000 0.978 320 Q CA 1.744 57.479 55.803 -0.114 0.000 0.844 320 Q CB -0.584 28.094 28.738 -0.100 0.000 0.898 320 Q HN 0.437 nan 8.270 nan 0.000 0.426 321 L N 1.826 122.965 121.223 -0.139 0.000 2.042 321 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 321 L C 1.647 178.425 176.870 -0.152 0.000 1.076 321 L CA 1.669 56.405 54.840 -0.173 0.000 0.749 321 L CB -0.580 41.379 42.059 -0.167 0.000 0.893 321 L HN 0.377 nan 8.230 nan 0.000 0.432 322 N N -0.843 117.775 118.700 -0.137 0.000 2.236 322 N HA 0.021 4.760 4.740 -0.002 0.000 0.196 322 N C 0.321 175.728 175.510 -0.172 0.000 1.114 322 N CA 0.821 53.786 53.050 -0.143 0.000 0.859 322 N CB 0.154 38.567 38.487 -0.123 0.000 0.982 322 N HN 0.295 nan 8.380 nan 0.000 0.493 323 S N 0.152 115.747 115.700 -0.174 0.000 3.550 323 S HA -0.213 4.256 4.470 -0.002 0.000 0.372 323 S C 0.301 174.752 174.600 -0.248 0.000 0.966 323 S CA 0.183 58.270 58.200 -0.189 0.000 1.229 323 S CB -2.592 60.509 63.200 -0.166 0.000 0.917 323 S HN 0.337 nan 8.310 nan 0.000 0.496 324 L N 0.753 121.804 121.223 -0.287 0.000 2.525 324 L HA 0.106 4.444 4.340 -0.002 0.000 0.278 324 L C 1.586 178.174 176.870 -0.469 0.000 1.218 324 L CA 0.101 54.700 54.840 -0.401 0.000 0.878 324 L CB 0.275 42.026 42.059 -0.512 0.000 1.127 324 L HN 0.472 nan 8.230 nan 0.000 0.492 325 S N 0.971 116.282 115.700 -0.649 0.000 2.470 325 S HA 0.254 4.723 4.470 -0.002 0.000 0.222 325 S C 0.590 174.840 174.600 -0.585 0.000 1.024 325 S CA 0.432 58.194 58.200 -0.730 0.000 0.931 325 S CB 0.656 63.070 63.200 -1.310 0.000 0.791 325 S HN 0.920 nan 8.310 nan 0.000 0.513 326 G N -0.092 108.362 108.800 -0.577 0.000 2.506 326 G HA2 0.573 4.532 3.960 -0.002 0.000 0.292 326 G HA3 0.573 4.532 3.960 -0.002 0.000 0.292 326 G C -1.795 172.922 174.900 -0.305 0.000 1.425 326 G CA -0.863 44.062 45.100 -0.291 0.000 0.788 326 G HN 0.161 nan 8.290 nan 0.000 0.490 327 F N -0.737 119.225 119.950 0.019 0.000 2.523 327 F HA 0.622 5.148 4.527 -0.002 0.000 0.329 327 F C 0.357 176.181 175.800 0.039 0.000 1.061 327 F CA -0.709 57.303 58.000 0.020 0.000 0.967 327 F CB 2.489 41.493 39.000 0.006 0.000 1.218 327 F HN 0.576 nan 8.300 nan 0.000 0.480 328 C N 4.891 124.371 119.300 0.300 0.000 2.344 328 C HA 0.630 5.089 4.460 -0.002 0.000 0.326 328 C C -0.993 174.069 174.990 0.120 0.000 1.201 328 C CA -0.858 58.255 59.018 0.158 0.000 1.410 328 C CB -0.366 27.438 27.740 0.108 0.000 2.070 328 C HN 0.722 nan 8.230 nan 0.000 0.445 329 L N 7.432 128.708 121.223 0.088 0.000 2.283 329 L HA 0.519 4.857 4.340 -0.002 0.000 0.287 329 L C 0.833 177.739 176.870 0.060 0.000 1.073 329 L CA 0.908 55.783 54.840 0.058 0.000 0.822 329 L CB 1.058 43.159 42.059 0.070 0.000 1.186 329 L HN 0.901 nan 8.230 nan 0.000 0.436 330 T N 0.876 115.458 114.554 0.048 0.000 2.943 330 T HA 0.412 4.761 4.350 -0.002 0.000 0.284 330 T C 0.405 175.155 174.700 0.084 0.000 1.015 330 T CA -0.788 61.338 62.100 0.043 0.000 1.042 330 T CB 1.126 69.999 68.868 0.009 0.000 1.055 330 T HN 0.598 nan 8.240 nan 0.000 0.500 331 K N -0.138 120.319 120.400 0.095 0.000 2.975 331 K HA -0.186 4.133 4.320 -0.002 0.000 0.257 331 K C 0.863 177.621 176.600 0.264 0.000 1.005 331 K CA 0.525 56.919 56.287 0.179 0.000 0.738 331 K CB -1.454 31.185 32.500 0.231 0.000 1.236 331 K HN 0.606 nan 8.250 nan 0.000 0.483 332 L N 1.661 123.022 121.223 0.230 0.000 2.131 332 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 332 L C 2.073 179.172 176.870 0.382 0.000 1.092 332 L CA 2.386 57.412 54.840 0.311 0.000 0.759 332 L CB -0.196 42.004 42.059 0.235 0.000 0.903 332 L HN 0.341 nan 8.230 nan 0.000 0.435 333 D N -1.356 119.218 120.400 0.289 0.000 2.350 333 D HA -0.147 4.492 4.640 -0.002 0.000 0.216 333 D C 1.826 178.301 176.300 0.292 0.000 0.968 333 D CA 0.999 55.197 54.000 0.331 0.000 0.894 333 D CB -0.377 40.592 40.800 0.282 0.000 0.909 333 D HN 0.364 nan 8.370 nan 0.000 0.520 334 V N 0.929 120.973 119.914 0.218 0.000 3.141 334 V HA -0.106 4.012 4.120 -0.002 0.000 0.265 334 V C 2.454 178.550 176.094 0.004 0.000 1.126 334 V CA 0.648 62.977 62.300 0.049 0.000 1.141 334 V CB -0.336 31.479 31.823 -0.013 0.000 0.743 334 V HN 0.272 nan 8.190 nan 0.000 0.492 335 L N -0.996 120.283 121.223 0.094 0.000 2.341 335 L HA 0.075 4.414 4.340 -0.002 0.000 0.214 335 L C 0.503 177.158 176.870 -0.359 0.000 1.115 335 L CA 0.100 54.862 54.840 -0.129 0.000 0.820 335 L CB -0.510 41.355 42.059 -0.323 0.000 0.944 335 L HN 0.309 nan 8.230 nan 0.000 0.452 336 D N 1.115 121.484 120.400 -0.051 0.000 2.629 336 D HA 0.144 4.783 4.640 -0.002 0.000 0.228 336 D C 1.298 177.534 176.300 -0.107 0.000 1.127 336 D CA 1.526 55.504 54.000 -0.037 0.000 0.855 336 D CB 0.617 41.565 40.800 0.247 0.000 1.180 336 D HN 0.338 nan 8.370 nan 0.000 0.484 337 G N 1.292 109.981 108.800 -0.185 0.000 2.299 337 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.237 337 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.237 337 G C 0.438 175.150 174.900 -0.314 0.000 1.027 337 G CA -0.078 44.914 45.100 -0.180 0.000 0.619 337 G HN 0.492 nan 8.290 nan 0.000 0.513 338 L N 0.841 121.798 121.223 -0.444 0.000 2.456 338 L HA 0.335 4.674 4.340 -0.002 0.000 0.272 338 L C 1.785 178.466 176.870 -0.315 0.000 1.189 338 L CA 0.310 54.890 54.840 -0.432 0.000 0.846 338 L CB 1.091 42.899 42.059 -0.418 0.000 1.111 338 L HN 0.286 nan 8.230 nan 0.000 0.475 339 K N 2.262 122.527 120.400 -0.224 0.000 2.005 339 K HA 0.039 4.358 4.320 -0.002 0.000 0.206 339 K C 0.324 176.846 176.600 -0.130 0.000 1.044 339 K CA 1.311 57.510 56.287 -0.146 0.000 0.942 339 K CB 0.325 32.757 32.500 -0.114 0.000 0.727 339 K HN 0.479 nan 8.250 nan 0.000 0.439 340 E N 0.119 120.238 120.200 -0.135 0.000 2.221 340 E HA 0.342 4.691 4.350 -0.002 0.000 0.268 340 E C -1.187 175.290 176.600 -0.205 0.000 0.933 340 E CA -0.838 55.473 56.400 -0.149 0.000 0.809 340 E CB 2.259 31.867 29.700 -0.152 0.000 1.190 340 E HN -0.001 nan 8.360 nan 0.000 0.406 341 V N 1.529 121.296 119.914 -0.245 0.000 3.001 341 V HA 0.474 4.592 4.120 -0.002 0.000 0.314 341 V C -1.179 174.619 176.094 -0.493 0.000 1.099 341 V CA -0.625 61.500 62.300 -0.292 0.000 0.989 341 V CB 2.191 33.935 31.823 -0.131 0.000 1.040 341 V HN 0.528 nan 8.190 nan 0.000 0.434 342 K N 4.595 124.548 120.400 -0.745 0.000 2.513 342 K HA 0.648 4.967 4.320 -0.002 0.000 0.251 342 K C -1.797 174.786 176.600 -0.027 0.000 0.939 342 K CA -0.520 55.346 56.287 -0.702 0.000 0.793 342 K CB 2.337 33.752 32.500 -1.809 0.000 1.241 342 K HN 0.426 nan 8.250 nan 0.000 0.431 343 L N 1.521 122.856 121.223 0.188 0.000 2.342 343 L HA 0.486 4.825 4.340 -0.002 0.000 0.271 343 L C -0.450 176.614 176.870 0.324 0.000 1.008 343 L CA -1.159 53.847 54.840 0.277 0.000 0.818 343 L CB 2.003 44.114 42.059 0.086 0.000 1.296 343 L HN 0.694 nan 8.230 nan 0.000 0.427 344 C N 3.132 122.585 119.300 0.256 0.000 2.373 344 C HA 0.303 4.761 4.460 -0.002 0.000 0.354 344 C C 1.578 176.583 174.990 0.024 0.000 1.249 344 C CA -0.538 58.504 59.018 0.039 0.000 1.784 344 C CB -0.136 27.645 27.740 0.068 0.000 2.408 344 C HN 0.681 nan 8.230 nan 0.000 0.542 345 V N 3.839 123.745 119.914 -0.014 0.000 3.354 345 V HA 0.542 4.660 4.120 -0.002 0.000 0.258 345 V C 0.795 176.848 176.094 -0.069 0.000 1.159 345 V CA 1.032 63.314 62.300 -0.029 0.000 1.125 345 V CB -1.083 30.734 31.823 -0.010 0.000 0.774 345 V HN 1.205 nan 8.190 nan 0.000 0.464 346 A N -1.310 121.470 122.820 -0.067 0.000 2.566 346 A HA 0.758 5.077 4.320 -0.002 0.000 0.290 346 A C -1.982 175.653 177.584 0.085 0.000 1.071 346 A CA -0.554 51.432 52.037 -0.085 0.000 0.658 346 A CB 0.865 19.839 19.000 -0.044 0.000 1.285 346 A HN 0.132 nan 8.150 nan 0.000 0.427 347 Y N -0.155 120.115 120.300 -0.051 0.000 2.468 347 Y HA 0.767 5.315 4.550 -0.002 0.000 0.342 347 Y C 0.400 176.278 175.900 -0.037 0.000 1.021 347 Y CA -1.290 56.783 58.100 -0.045 0.000 1.079 347 Y CB 1.797 40.228 38.460 -0.048 0.000 1.226 347 Y HN 0.753 nan 8.280 nan 0.000 0.460 348 R N 2.946 123.523 120.500 0.128 0.000 2.215 348 R HA 0.401 4.740 4.340 -0.002 0.000 0.336 348 R C -0.769 175.560 176.300 0.048 0.000 0.996 348 R CA -0.449 55.690 56.100 0.066 0.000 0.847 348 R CB 0.156 30.481 30.300 0.042 0.000 1.127 348 R HN 0.477 nan 8.270 nan 0.000 0.465 349 M N 6.446 126.071 119.600 0.043 0.000 2.245 349 M HA 0.194 4.673 4.480 -0.002 0.000 0.330 349 M C -1.456 174.854 176.300 0.017 0.000 1.098 349 M CA -2.497 52.817 55.300 0.024 0.000 1.172 349 M CB 0.460 33.070 32.600 0.015 0.000 1.467 349 M HN 0.419 nan 8.290 nan 0.000 0.454 350 P HA -0.134 nan 4.420 nan 0.000 0.222 350 P C 0.082 177.391 177.300 0.014 0.000 1.147 350 P CA 1.160 64.269 63.100 0.016 0.000 0.790 350 P CB 0.010 31.722 31.700 0.019 0.000 0.780 351 D N -2.709 117.699 120.400 0.012 0.000 2.340 351 D HA 0.193 4.832 4.640 -0.002 0.000 0.220 351 D C 1.388 177.694 176.300 0.010 0.000 1.039 351 D CA 0.462 54.469 54.000 0.010 0.000 0.866 351 D CB -0.711 40.094 40.800 0.008 0.000 0.913 351 D HN 0.165 nan 8.370 nan 0.000 0.523 352 G N -0.047 108.760 108.800 0.012 0.000 2.194 352 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.236 352 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.236 352 G C 0.366 175.273 174.900 0.012 0.000 0.987 352 G CA -0.289 44.818 45.100 0.012 0.000 0.635 352 G HN 0.393 nan 8.290 nan 0.000 0.520 353 R N 0.667 121.173 120.500 0.011 0.000 2.615 353 R HA 0.550 4.888 4.340 -0.002 0.000 0.270 353 R C 0.057 176.366 176.300 0.015 0.000 1.081 353 R CA -0.185 55.920 56.100 0.008 0.000 1.154 353 R CB 0.768 31.069 30.300 0.002 0.000 1.063 353 R HN 0.345 nan 8.270 nan 0.000 0.519 354 E N 1.765 121.970 120.200 0.009 0.000 2.145 354 E HA 0.330 4.679 4.350 -0.002 0.000 0.270 354 E C -1.555 175.043 176.600 -0.004 0.000 0.906 354 E CA -0.541 55.867 56.400 0.012 0.000 0.761 354 E CB 1.742 31.446 29.700 0.008 0.000 1.116 354 E HN 0.179 nan 8.360 nan 0.000 0.408 355 V N 2.926 122.837 119.914 -0.005 0.000 3.102 355 V HA 0.428 4.547 4.120 -0.002 0.000 0.312 355 V C 0.167 176.193 176.094 -0.113 0.000 1.135 355 V CA -0.204 62.067 62.300 -0.048 0.000 1.022 355 V CB 2.436 34.235 31.823 -0.041 0.000 1.056 355 V HN 0.891 nan 8.190 nan 0.000 0.436 356 T N -1.401 113.065 114.554 -0.146 0.000 3.252 356 T HA 0.354 4.703 4.350 -0.002 0.000 0.286 356 T C 0.090 174.648 174.700 -0.237 0.000 1.013 356 T CA -0.176 61.800 62.100 -0.208 0.000 0.914 356 T CB -0.082 68.707 68.868 -0.133 0.000 1.131 356 T HN 0.560 nan 8.240 nan 0.000 0.529 357 T N 2.944 117.357 114.554 -0.235 0.000 2.876 357 T HA 0.616 4.965 4.350 -0.002 0.000 0.289 357 T C 0.005 174.562 174.700 -0.238 0.000 1.014 357 T CA -0.614 61.367 62.100 -0.197 0.000 0.986 357 T CB 1.920 70.715 68.868 -0.122 0.000 1.021 357 T HN 0.483 nan 8.240 nan 0.000 0.458 358 T N 1.666 116.098 114.554 -0.202 0.000 2.913 358 T HA 0.605 4.954 4.350 -0.002 0.000 0.287 358 T C -2.500 172.009 174.700 -0.320 0.000 1.008 358 T CA -1.672 60.292 62.100 -0.227 0.000 1.067 358 T CB 0.644 69.491 68.868 -0.034 0.000 0.996 358 T HN 0.187 nan 8.240 nan 0.000 0.513 359 P HA 0.371 nan 4.420 nan 0.000 0.293 359 P C 0.076 177.243 177.300 -0.222 0.000 1.298 359 P CA -0.650 62.111 63.100 -0.564 0.000 0.757 359 P CB 0.459 31.553 31.700 -1.011 0.000 1.262 360 L N -0.708 120.553 121.223 0.062 0.000 3.277 360 L HA 0.427 4.766 4.340 -0.002 0.000 0.178 360 L C 0.915 178.125 176.870 0.567 0.000 1.384 360 L CA 0.391 55.422 54.840 0.319 0.000 1.254 360 L CB -1.616 40.550 42.059 0.179 0.000 1.593 360 L HN 0.267 nan 8.230 nan 0.000 0.748 361 A N -0.220 122.831 122.820 0.385 0.000 2.507 361 A HA 0.358 4.677 4.320 -0.002 0.000 0.235 361 A C 1.493 179.391 177.584 0.524 0.000 1.070 361 A CA 0.513 52.789 52.037 0.399 0.000 0.768 361 A CB -0.245 18.931 19.000 0.293 0.000 1.011 361 A HN 0.564 nan 8.150 nan 0.000 0.502 362 A N 0.869 123.917 122.820 0.379 0.000 1.917 362 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 362 A C 1.671 179.486 177.584 0.385 0.000 1.182 362 A CA 2.392 54.605 52.037 0.293 0.000 0.633 362 A CB -0.758 18.453 19.000 0.352 0.000 0.819 362 A HN 0.847 nan 8.150 nan 0.000 0.448 363 D N 0.377 120.973 120.400 0.328 0.000 2.104 363 D HA -0.137 4.502 4.640 -0.002 0.000 0.194 363 D C 1.298 177.766 176.300 0.280 0.000 0.994 363 D CA 1.451 55.607 54.000 0.261 0.000 0.830 363 D CB -0.484 40.434 40.800 0.196 0.000 0.959 363 D HN 0.464 nan 8.370 nan 0.000 0.452 364 D N -0.599 119.987 120.400 0.311 0.000 2.354 364 D HA -0.167 4.472 4.640 -0.002 0.000 0.216 364 D C 1.417 177.813 176.300 0.161 0.000 0.970 364 D CA 0.510 54.628 54.000 0.197 0.000 0.905 364 D CB -0.315 40.558 40.800 0.122 0.000 0.903 364 D HN 0.463 nan 8.370 nan 0.000 0.508 365 W N 1.276 122.631 121.300 0.093 0.000 3.139 365 W HA 0.081 4.740 4.660 -0.002 0.000 0.260 365 W C 1.911 178.449 176.519 0.032 0.000 1.312 365 W CA -0.555 56.830 57.345 0.067 0.000 1.606 365 W CB 0.073 29.587 29.460 0.089 0.000 1.118 365 W HN -0.251 nan 8.180 nan 0.000 0.675 366 K N 0.473 121.015 120.400 0.236 0.000 2.008 366 K HA -0.236 4.082 4.320 -0.002 0.000 0.233 366 K C 1.815 178.471 176.600 0.092 0.000 0.945 366 K CA 2.072 58.443 56.287 0.139 0.000 1.024 366 K CB -1.526 31.036 32.500 0.104 0.000 0.687 366 K HN 0.260 nan 8.250 nan 0.000 0.545 367 G N 0.605 109.442 108.800 0.062 0.000 3.383 367 G HA2 0.256 4.215 3.960 -0.002 0.000 0.251 367 G HA3 0.256 4.215 3.960 -0.002 0.000 0.251 367 G C -0.104 174.808 174.900 0.021 0.000 1.203 367 G CA -0.275 44.847 45.100 0.037 0.000 0.852 367 G HN 0.081 nan 8.290 nan 0.000 0.531 368 V N 1.691 121.615 119.914 0.016 0.000 2.479 368 V HA 0.163 4.282 4.120 -0.002 0.000 0.281 368 V C -0.077 175.968 176.094 -0.081 0.000 1.031 368 V CA -0.127 62.142 62.300 -0.051 0.000 1.038 368 V CB 0.810 32.563 31.823 -0.117 0.000 0.981 368 V HN 0.254 nan 8.190 nan 0.000 0.478 369 E N 7.013 127.175 120.200 -0.063 0.000 2.235 369 E HA 0.523 4.872 4.350 -0.002 0.000 0.265 369 E C -2.605 173.961 176.600 -0.057 0.000 0.940 369 E CA -2.069 54.308 56.400 -0.038 0.000 0.819 369 E CB 2.419 32.127 29.700 0.014 0.000 1.206 369 E HN 0.389 nan 8.360 nan 0.000 0.409 370 P HA 0.450 nan 4.420 nan 0.000 0.296 370 P C -0.455 176.708 177.300 -0.228 0.000 1.301 370 P CA -0.475 62.542 63.100 -0.138 0.000 0.862 370 P CB 1.208 32.717 31.700 -0.318 0.000 1.046 371 I N 3.520 123.981 120.570 -0.183 0.000 2.354 371 I HA 0.346 4.515 4.170 -0.002 0.000 0.292 371 I C -0.062 175.952 176.117 -0.171 0.000 0.989 371 I CA -0.779 60.460 61.300 -0.102 0.000 1.188 371 I CB 0.836 38.834 38.000 -0.004 0.000 1.342 371 I HN 0.316 nan 8.210 nan 0.000 0.457 372 Y N 3.503 123.821 120.300 0.031 0.000 2.621 372 Y HA 0.517 5.065 4.550 -0.002 0.000 0.334 372 Y C -0.066 175.813 175.900 -0.035 0.000 1.074 372 Y CA -0.901 57.191 58.100 -0.015 0.000 1.149 372 Y CB 1.306 39.711 38.460 -0.093 0.000 1.302 372 Y HN 0.398 nan 8.280 nan 0.000 0.501 373 E N 0.766 121.059 120.200 0.155 0.000 2.216 373 E HA 0.323 4.672 4.350 -0.002 0.000 0.260 373 E C -1.326 175.274 176.600 -0.000 0.000 0.880 373 E CA -0.644 55.791 56.400 0.057 0.000 0.765 373 E CB 1.794 31.520 29.700 0.044 0.000 1.174 373 E HN 0.531 nan 8.360 nan 0.000 0.417 374 T N 3.628 118.153 114.554 -0.049 0.000 2.882 374 T HA 0.498 4.846 4.350 -0.002 0.000 0.287 374 T C 0.160 174.827 174.700 -0.054 0.000 0.992 374 T CA -0.260 61.762 62.100 -0.130 0.000 1.076 374 T CB 0.684 69.459 68.868 -0.156 0.000 0.961 374 T HN 0.284 nan 8.240 nan 0.000 0.490 375 M N 2.626 122.199 119.600 -0.046 0.000 2.619 375 M HA 0.420 4.899 4.480 -0.002 0.000 0.297 375 M C -2.726 173.583 176.300 0.016 0.000 1.229 375 M CA -2.527 52.796 55.300 0.038 0.000 0.860 375 M CB 2.551 35.247 32.600 0.160 0.000 1.741 375 M HN 0.233 nan 8.290 nan 0.000 0.462 376 P HA 0.182 nan 4.420 nan 0.000 0.276 376 P C -0.201 177.141 177.300 0.070 0.000 1.230 376 P CA -0.071 63.053 63.100 0.041 0.000 0.776 376 P CB 0.623 32.364 31.700 0.069 0.000 0.888 377 G N 1.920 110.692 108.800 -0.046 0.000 2.580 377 G HA2 0.472 4.430 3.960 -0.002 0.000 0.225 377 G HA3 0.472 4.430 3.960 -0.002 0.000 0.225 377 G C -1.282 173.671 174.900 0.087 0.000 1.521 377 G CA -0.465 44.507 45.100 -0.214 0.000 1.068 377 G HN 0.665 nan 8.290 nan 0.000 0.564 378 W N -3.359 117.926 121.300 -0.026 0.000 3.800 378 W HA 0.634 5.292 4.660 -0.002 0.000 0.299 378 W C 0.176 176.692 176.519 -0.005 0.000 1.231 378 W CA -0.454 56.886 57.345 -0.010 0.000 1.232 378 W CB 1.042 30.502 29.460 0.000 0.000 1.291 378 W HN 0.343 nan 8.180 nan 0.000 0.514 379 S N 0.593 116.391 115.700 0.163 0.000 2.446 379 S HA -0.008 4.460 4.470 -0.002 0.000 0.225 379 S C 0.557 175.260 174.600 0.171 0.000 1.016 379 S CA 0.828 59.082 58.200 0.090 0.000 0.943 379 S CB -0.136 63.093 63.200 0.050 0.000 0.786 379 S HN 0.541 nan 8.310 nan 0.000 0.508 380 E N 1.690 122.036 120.200 0.242 0.000 2.458 380 E HA 0.108 4.457 4.350 -0.002 0.000 0.264 380 E C -0.119 176.642 176.600 0.268 0.000 1.097 380 E CA 0.236 56.761 56.400 0.209 0.000 0.973 380 E CB 0.381 30.174 29.700 0.155 0.000 0.963 380 E HN 0.072 nan 8.360 nan 0.000 0.451 381 S N 0.081 115.890 115.700 0.182 0.000 2.562 381 S HA 0.242 4.711 4.470 -0.002 0.000 0.275 381 S C 0.367 175.075 174.600 0.181 0.000 1.281 381 S CA -0.440 57.879 58.200 0.197 0.000 1.045 381 S CB 0.730 64.020 63.200 0.149 0.000 0.962 381 S HN 0.499 nan 8.310 nan 0.000 0.503 382 T N 3.553 118.244 114.554 0.228 0.000 2.975 382 T HA 0.208 4.557 4.350 -0.002 0.000 0.257 382 T C 0.004 174.808 174.700 0.173 0.000 1.003 382 T CA -0.292 61.901 62.100 0.156 0.000 0.932 382 T CB -0.097 68.871 68.868 0.167 0.000 1.087 382 T HN 0.579 nan 8.240 nan 0.000 0.512 383 F N 2.443 122.446 119.950 0.088 0.000 2.578 383 F HA 0.398 4.924 4.527 -0.002 0.000 0.381 383 F C 1.484 177.313 175.800 0.049 0.000 1.069 383 F CA 1.089 59.131 58.000 0.069 0.000 1.231 383 F CB 0.073 39.114 39.000 0.068 0.000 1.086 383 F HN 0.317 nan 8.300 nan 0.000 0.564 384 G N 3.383 112.060 108.800 -0.206 0.000 2.225 384 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.254 384 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.254 384 G C 0.034 174.918 174.900 -0.027 0.000 0.988 384 G CA -0.009 45.044 45.100 -0.078 0.000 0.625 384 G HN 0.770 nan 8.290 nan 0.000 0.527 385 V N 1.113 121.023 119.914 -0.007 0.000 2.475 385 V HA 0.174 4.292 4.120 -0.002 0.000 0.292 385 V C 1.382 177.462 176.094 -0.025 0.000 1.003 385 V CA 1.585 63.882 62.300 -0.005 0.000 1.120 385 V CB 0.997 32.817 31.823 -0.005 0.000 0.937 385 V HN 0.448 nan 8.190 nan 0.000 0.476 386 K N 2.701 123.092 120.400 -0.015 0.000 2.372 386 K HA 0.172 4.491 4.320 -0.002 0.000 0.200 386 K C -0.216 176.377 176.600 -0.012 0.000 1.022 386 K CA -0.046 56.232 56.287 -0.016 0.000 1.125 386 K CB 0.218 32.712 32.500 -0.010 0.000 0.855 386 K HN 0.967 nan 8.250 nan 0.000 0.524 387 D N -2.031 118.361 120.400 -0.013 0.000 2.655 387 D HA 0.147 4.786 4.640 -0.002 0.000 0.229 387 D C 0.233 176.520 176.300 -0.021 0.000 1.229 387 D CA -0.884 53.108 54.000 -0.013 0.000 0.807 387 D CB 0.876 41.671 40.800 -0.007 0.000 1.514 387 D HN -0.277 nan 8.370 nan 0.000 0.444 388 R N 0.270 120.757 120.500 -0.021 0.000 2.091 388 R HA -0.067 4.272 4.340 -0.002 0.000 0.238 388 R C 1.752 178.032 176.300 -0.035 0.000 1.136 388 R CA 1.801 57.883 56.100 -0.031 0.000 0.959 388 R CB -0.397 29.891 30.300 -0.021 0.000 0.856 388 R HN 0.512 nan 8.270 nan 0.000 0.437 389 S N -0.026 115.661 115.700 -0.022 0.000 2.420 389 S HA -0.139 4.329 4.470 -0.002 0.000 0.237 389 S C 1.868 176.455 174.600 -0.023 0.000 1.023 389 S CA 1.294 59.483 58.200 -0.019 0.000 0.991 389 S CB -0.256 62.938 63.200 -0.009 0.000 0.792 389 S HN 0.628 nan 8.310 nan 0.000 0.488 390 G N 0.573 109.358 108.800 -0.026 0.000 2.838 390 G HA2 0.227 4.186 3.960 -0.002 0.000 0.210 390 G HA3 0.227 4.186 3.960 -0.002 0.000 0.210 390 G C 0.265 175.132 174.900 -0.054 0.000 1.153 390 G CA -0.206 44.878 45.100 -0.025 0.000 0.778 390 G HN 0.256 nan 8.290 nan 0.000 0.539 391 L N 2.435 123.609 121.223 -0.082 0.000 2.319 391 L HA 0.307 4.646 4.340 -0.002 0.000 0.280 391 L C -1.835 174.936 176.870 -0.166 0.000 1.099 391 L CA -1.840 52.906 54.840 -0.156 0.000 0.828 391 L CB 0.849 42.812 42.059 -0.162 0.000 1.150 391 L HN 0.021 nan 8.230 nan 0.000 0.442 392 P HA 0.032 nan 4.420 nan 0.000 0.272 392 P C 0.324 177.532 177.300 -0.154 0.000 1.223 392 P CA -0.371 62.633 63.100 -0.160 0.000 0.784 392 P CB 1.002 32.617 31.700 -0.142 0.000 0.923 393 Q N 2.927 122.690 119.800 -0.062 0.000 2.156 393 Q HA -0.250 4.089 4.340 -0.002 0.000 0.211 393 Q C 2.086 178.077 176.000 -0.016 0.000 0.995 393 Q CA 2.879 58.664 55.803 -0.030 0.000 0.877 393 Q CB -1.343 27.398 28.738 0.005 0.000 0.920 393 Q HN 0.584 nan 8.270 nan 0.000 0.416 394 A N 0.125 122.958 122.820 0.023 0.000 1.851 394 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 394 A C 2.319 179.927 177.584 0.039 0.000 1.195 394 A CA 2.511 54.631 52.037 0.138 0.000 0.622 394 A CB -1.491 17.720 19.000 0.350 0.000 0.831 394 A HN 0.562 nan 8.150 nan 0.000 0.444 395 A N -0.207 122.344 122.820 -0.449 0.000 1.884 395 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 395 A C 2.208 179.647 177.584 -0.242 0.000 1.197 395 A CA 1.864 53.353 52.037 -0.914 0.000 0.637 395 A CB -0.911 17.300 19.000 -1.315 0.000 0.827 395 A HN 0.525 nan 8.150 nan 0.000 0.450 396 L N -0.723 120.393 121.223 -0.178 0.000 2.043 396 L HA -0.279 4.059 4.340 -0.002 0.000 0.212 396 L C 2.383 179.264 176.870 0.018 0.000 1.075 396 L CA 1.996 56.800 54.840 -0.060 0.000 0.752 396 L CB -0.763 41.263 42.059 -0.055 0.000 0.891 396 L HN 0.533 nan 8.230 nan 0.000 0.432 397 N N -1.346 117.383 118.700 0.050 0.000 2.142 397 N HA -0.231 4.508 4.740 -0.002 0.000 0.186 397 N C 1.896 177.495 175.510 0.147 0.000 1.023 397 N CA 0.930 54.034 53.050 0.089 0.000 0.852 397 N CB -0.212 38.332 38.487 0.096 0.000 0.998 397 N HN 0.211 nan 8.380 nan 0.000 0.424 398 Y N 1.938 122.286 120.300 0.080 0.000 2.151 398 Y HA -0.226 4.323 4.550 -0.002 0.000 0.284 398 Y C 1.962 177.912 175.900 0.084 0.000 1.166 398 Y CA 1.423 59.602 58.100 0.131 0.000 1.163 398 Y CB -0.297 38.326 38.460 0.272 0.000 0.974 398 Y HN 0.030 nan 8.280 nan 0.000 0.511 399 I N 0.152 120.822 120.570 0.168 0.000 2.142 399 I HA -0.347 3.821 4.170 -0.002 0.000 0.240 399 I C 2.653 178.769 176.117 -0.002 0.000 1.078 399 I CA 1.893 63.228 61.300 0.059 0.000 1.343 399 I CB -0.465 37.575 38.000 0.067 0.000 1.046 399 I HN 0.136 nan 8.210 nan 0.000 0.405 400 K N 0.610 121.020 120.400 0.017 0.000 2.032 400 K HA -0.260 4.058 4.320 -0.002 0.000 0.209 400 K C 2.348 178.941 176.600 -0.011 0.000 1.048 400 K CA 1.596 57.889 56.287 0.009 0.000 0.927 400 K CB -0.070 32.440 32.500 0.017 0.000 0.712 400 K HN -0.033 nan 8.250 nan 0.000 0.441 401 R N 1.150 121.636 120.500 -0.023 0.000 2.127 401 R HA -0.043 4.296 4.340 -0.002 0.000 0.238 401 R C 1.950 178.202 176.300 -0.080 0.000 1.134 401 R CA 1.220 57.295 56.100 -0.041 0.000 0.975 401 R CB -0.335 29.944 30.300 -0.035 0.000 0.865 401 R HN 0.301 nan 8.270 nan 0.000 0.447 402 I N 0.119 120.607 120.570 -0.137 0.000 2.179 402 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 402 I C 1.935 178.022 176.117 -0.050 0.000 1.088 402 I CA 1.646 62.851 61.300 -0.158 0.000 1.357 402 I CB -0.347 37.505 38.000 -0.246 0.000 1.051 402 I HN 0.319 nan 8.210 nan 0.000 0.409 403 E N 0.822 121.019 120.200 -0.006 0.000 2.031 403 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 403 E C 2.081 178.701 176.600 0.033 0.000 0.994 403 E CA 1.394 57.826 56.400 0.054 0.000 0.800 403 E CB -0.139 29.591 29.700 0.051 0.000 0.752 403 E HN 0.484 nan 8.360 nan 0.000 0.447 404 E N 0.792 120.996 120.200 0.007 0.000 2.049 404 E HA -0.222 4.126 4.350 -0.002 0.000 0.198 404 E C 2.251 178.849 176.600 -0.004 0.000 1.007 404 E CA 1.002 57.402 56.400 0.000 0.000 0.809 404 E CB -0.170 29.526 29.700 -0.006 0.000 0.749 404 E HN 0.211 nan 8.360 nan 0.000 0.450 405 L N 0.493 121.708 121.223 -0.014 0.000 2.042 405 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 405 L C 2.776 179.645 176.870 -0.003 0.000 1.076 405 L CA 1.738 56.567 54.840 -0.018 0.000 0.749 405 L CB -0.517 41.520 42.059 -0.036 0.000 0.893 405 L HN 0.363 nan 8.230 nan 0.000 0.432 406 T N -4.781 109.791 114.554 0.029 0.000 3.051 406 T HA 0.180 4.528 4.350 -0.002 0.000 0.255 406 T C 1.476 176.205 174.700 0.050 0.000 1.085 406 T CA 0.499 62.642 62.100 0.072 0.000 1.109 406 T CB 0.483 69.480 68.868 0.216 0.000 0.921 406 T HN 0.436 nan 8.240 nan 0.000 0.488 407 G N 0.703 109.525 108.800 0.038 0.000 2.148 407 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.254 407 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.254 407 G C -0.023 174.876 174.900 -0.001 0.000 0.981 407 G CA 0.076 45.181 45.100 0.008 0.000 0.670 407 G HN 0.785 nan 8.290 nan 0.000 0.528 408 V N 1.948 121.890 119.914 0.046 0.000 2.604 408 V HA 0.624 4.743 4.120 -0.002 0.000 0.305 408 V C -1.877 174.283 176.094 0.110 0.000 1.043 408 V CA -1.693 60.598 62.300 -0.015 0.000 0.888 408 V CB 2.453 34.135 31.823 -0.235 0.000 0.995 408 V HN 0.169 nan 8.190 nan 0.000 0.429 409 P HA 0.266 nan 4.420 nan 0.000 0.280 409 P C -0.557 176.851 177.300 0.180 0.000 1.244 409 P CA -0.287 62.875 63.100 0.102 0.000 0.784 409 P CB 1.049 32.781 31.700 0.053 0.000 0.913 410 I N 4.040 124.718 120.570 0.181 0.000 2.349 410 I HA -0.017 4.152 4.170 -0.002 0.000 0.302 410 I C 1.222 177.417 176.117 0.129 0.000 1.180 410 I CA 0.474 61.886 61.300 0.188 0.000 1.405 410 I CB -0.987 37.081 38.000 0.113 0.000 1.474 410 I HN 0.273 nan 8.210 nan 0.000 0.632 411 D N 4.774 125.257 120.400 0.139 0.000 2.144 411 D HA 0.036 4.675 4.640 -0.002 0.000 0.200 411 D C 0.781 177.121 176.300 0.067 0.000 0.978 411 D CA 1.493 55.551 54.000 0.097 0.000 0.833 411 D CB 0.549 41.422 40.800 0.121 0.000 0.961 411 D HN 0.397 nan 8.370 nan 0.000 0.470 412 I N 0.434 121.050 120.570 0.077 0.000 2.608 412 I HA 0.324 4.493 4.170 -0.002 0.000 0.295 412 I C -0.602 175.547 176.117 0.054 0.000 1.049 412 I CA -0.708 60.621 61.300 0.049 0.000 1.063 412 I CB 2.896 40.918 38.000 0.036 0.000 1.248 412 I HN -0.318 nan 8.210 nan 0.000 0.424 413 I N 3.589 124.178 120.570 0.033 0.000 2.418 413 I HA 0.287 4.456 4.170 -0.002 0.000 0.287 413 I C -0.214 175.909 176.117 0.010 0.000 1.008 413 I CA -0.495 60.823 61.300 0.030 0.000 1.104 413 I CB 1.995 40.008 38.000 0.023 0.000 1.264 413 I HN 0.476 nan 8.210 nan 0.000 0.438 414 S N 3.438 119.145 115.700 0.011 0.000 2.422 414 S HA 0.328 4.797 4.470 -0.002 0.000 0.308 414 S C 0.666 175.248 174.600 -0.030 0.000 1.097 414 S CA -0.414 57.776 58.200 -0.017 0.000 1.099 414 S CB 0.580 63.773 63.200 -0.011 0.000 0.976 414 S HN 0.766 nan 8.310 nan 0.000 0.471 415 T N 1.373 115.875 114.554 -0.088 0.000 3.215 415 T HA 0.601 4.950 4.350 -0.002 0.000 0.271 415 T C 0.600 175.077 174.700 -0.372 0.000 1.012 415 T CA 0.004 62.026 62.100 -0.131 0.000 0.899 415 T CB -0.122 68.688 68.868 -0.098 0.000 1.089 415 T HN 1.039 nan 8.240 nan 0.000 0.552 416 G N 1.753 110.321 108.800 -0.385 0.000 2.340 416 G HA2 0.437 4.396 3.960 -0.002 0.000 0.298 416 G HA3 0.437 4.396 3.960 -0.002 0.000 0.298 416 G C -2.737 171.992 174.900 -0.285 0.000 1.498 416 G CA -0.754 43.933 45.100 -0.689 0.000 0.847 416 G HN -0.204 nan 8.290 nan 0.000 0.594 417 P HA -0.003 nan 4.420 nan 0.000 0.221 417 P C 0.365 177.654 177.300 -0.017 0.000 1.150 417 P CA 0.790 63.880 63.100 -0.017 0.000 0.800 417 P CB 0.216 31.960 31.700 0.073 0.000 0.787 418 D N -0.394 119.987 120.400 -0.032 0.000 2.382 418 D HA 0.031 4.670 4.640 -0.002 0.000 0.245 418 D C 1.771 178.055 176.300 -0.026 0.000 1.120 418 D CA -0.341 53.654 54.000 -0.009 0.000 0.890 418 D CB 0.805 41.611 40.800 0.010 0.000 1.201 418 D HN -0.225 nan 8.370 nan 0.000 0.433 419 R N 1.364 121.860 120.500 -0.006 0.000 2.134 419 R HA -0.242 4.097 4.340 -0.002 0.000 0.248 419 R C 1.688 177.981 176.300 -0.012 0.000 1.143 419 R CA 2.376 58.474 56.100 -0.004 0.000 0.957 419 R CB -0.579 29.725 30.300 0.007 0.000 0.867 419 R HN 0.713 nan 8.270 nan 0.000 0.441 420 T N -1.739 112.808 114.554 -0.012 0.000 2.995 420 T HA -0.039 4.309 4.350 -0.002 0.000 0.269 420 T C 0.494 175.175 174.700 -0.033 0.000 1.091 420 T CA 0.704 62.796 62.100 -0.014 0.000 1.128 420 T CB -0.107 68.760 68.868 -0.002 0.000 0.891 420 T HN 0.422 nan 8.240 nan 0.000 0.492 421 E N 2.609 122.770 120.200 -0.066 0.000 2.222 421 E HA 0.293 4.641 4.350 -0.002 0.000 0.312 421 E C -0.481 176.058 176.600 -0.102 0.000 1.263 421 E CA -0.280 56.050 56.400 -0.117 0.000 1.356 421 E CB -0.362 29.189 29.700 -0.248 0.000 1.180 421 E HN 0.518 nan 8.360 nan 0.000 0.494 422 T N -0.008 114.511 114.554 -0.057 0.000 2.762 422 T HA 0.525 4.873 4.350 -0.002 0.000 0.301 422 T C -0.447 174.241 174.700 -0.020 0.000 1.299 422 T CA -0.893 61.184 62.100 -0.037 0.000 1.005 422 T CB 1.414 70.267 68.868 -0.025 0.000 1.377 422 T HN 0.113 nan 8.240 nan 0.000 0.504 423 M N 1.505 121.098 119.600 -0.010 0.000 2.267 423 M HA 0.525 5.004 4.480 -0.002 0.000 0.289 423 M C -1.567 174.735 176.300 0.005 0.000 1.043 423 M CA -0.459 54.839 55.300 -0.003 0.000 0.928 423 M CB 2.095 34.694 32.600 -0.003 0.000 1.613 423 M HN 0.472 nan 8.290 nan 0.000 0.450 424 I N 4.688 125.261 120.570 0.004 0.000 2.371 424 I HA 0.145 4.314 4.170 -0.002 0.000 0.282 424 I C 0.381 176.501 176.117 0.006 0.000 1.031 424 I CA -0.402 60.900 61.300 0.004 0.000 1.180 424 I CB 1.148 39.149 38.000 0.001 0.000 1.336 424 I HN 0.669 nan 8.210 nan 0.000 0.467 425 L N 4.815 126.046 121.223 0.012 0.000 2.341 425 L HA 0.218 4.556 4.340 -0.002 0.000 0.214 425 L C 0.928 177.805 176.870 0.012 0.000 1.115 425 L CA 1.048 55.897 54.840 0.014 0.000 0.820 425 L CB -0.883 41.190 42.059 0.023 0.000 0.944 425 L HN 0.573 nan 8.230 nan 0.000 0.452 426 R N 0.049 120.552 120.500 0.005 0.000 2.535 426 R HA 0.193 4.532 4.340 -0.002 0.000 0.274 426 R C -1.358 174.907 176.300 -0.058 0.000 1.090 426 R CA -0.472 55.621 56.100 -0.011 0.000 0.930 426 R CB 1.890 32.198 30.300 0.013 0.000 1.223 426 R HN -0.119 nan 8.270 nan 0.000 0.441 427 D N 4.925 125.278 120.400 -0.078 0.000 2.225 427 D HA 0.223 4.862 4.640 -0.002 0.000 0.248 427 D C -1.851 174.282 176.300 -0.278 0.000 1.096 427 D CA -2.188 51.738 54.000 -0.123 0.000 0.863 427 D CB 2.212 42.997 40.800 -0.026 0.000 1.156 427 D HN 0.285 nan 8.370 nan 0.000 0.450 428 P HA -0.033 nan 4.420 nan 0.000 0.217 428 P C 1.172 178.064 177.300 -0.679 0.000 1.150 428 P CA 0.913 63.393 63.100 -1.035 0.000 0.832 428 P CB 0.062 31.011 31.700 -1.252 0.000 0.787 429 F N -0.470 119.217 119.950 -0.439 0.000 2.407 429 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 429 F C 1.736 177.353 175.800 -0.306 0.000 1.097 429 F CA 0.666 58.343 58.000 -0.538 0.000 1.422 429 F CB -0.300 38.243 39.000 -0.762 0.000 1.067 429 F HN -0.094 nan 8.300 nan 0.000 0.539 430 D N 0.064 120.455 120.400 -0.016 0.000 2.232 430 D HA 0.151 4.790 4.640 -0.002 0.000 0.220 430 D C 1.011 177.302 176.300 -0.016 0.000 0.982 430 D CA 1.013 55.024 54.000 0.019 0.000 0.892 430 D CB -0.363 40.450 40.800 0.022 0.000 1.040 430 D HN 0.126 nan 8.370 nan 0.000 0.463 431 A N 0.000 122.781 122.820 -0.066 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 431 A CB 0.000 19.004 19.000 0.006 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486