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 1hfe_1_L DATA FIRST_RESID 2 DATA SEQUENCE SRTVMERIEY EMHTPDPKAD PDKLHFVQID EAKCIGCDTC SQYCPTAAIF DATA SEQUENCE GEMGEPHSIP HIEACINCGQ CLTHCPENAI YEAQSWVPEV EKKLKDGKVK DATA SEQUENCE CIAMPAPAVR YALGDAFGMP VGSVTTGKML AALQKLGFAH CWDTEFTADV DATA SEQUENCE TIWEEGSEFV ERLTKKSDMP LPQFTSCCPG WQKYAETYYP ELLPHFSTCK DATA SEQUENCE SPIGMNGALA KTYGAERMKY DPKQVYTVSI MPCIAKKYEG LRPELKSSGM DATA SEQUENCE RDIDATLTTR ELAYMIKKAG IDFAKLPDGK RDSLMGESTG GATIFGVTGG DATA SEQUENCE VMEAALRFAY EAVTGKKPDS WDFKAVRGLD GIKEATVNVG GTDVKVAVVH DATA SEQUENCE GAKRFKQVCD DVKAGKSPYH FIEYMACPGG CVCGGGQPVM PGVLEAM 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.559 174.600 -0.069 0.000 1.055 2 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 2 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 3 R N 0.118 120.558 120.500 -0.101 0.000 2.637 3 R HA 0.608 4.951 4.340 0.005 0.000 0.269 3 R C -0.378 175.901 176.300 -0.035 0.000 1.089 3 R CA -0.239 55.812 56.100 -0.082 0.000 1.177 3 R CB 0.368 30.575 30.300 -0.154 0.000 1.091 3 R HN 0.667 nan 8.270 nan 0.000 0.540 4 T N 1.361 115.910 114.554 -0.007 0.000 2.799 4 T HA 0.237 4.590 4.350 0.005 0.000 0.286 4 T C -0.250 174.452 174.700 0.004 0.000 0.973 4 T CA -0.606 61.480 62.100 -0.022 0.000 1.035 4 T CB 1.320 70.134 68.868 -0.090 0.000 0.932 4 T HN 0.139 nan 8.240 nan 0.000 0.469 5 V N 5.534 125.454 119.914 0.010 0.000 2.461 5 V HA 0.407 4.530 4.120 0.005 0.000 0.275 5 V C 0.094 176.192 176.094 0.006 0.000 1.047 5 V CA -0.278 62.053 62.300 0.052 0.000 0.955 5 V CB 0.652 32.507 31.823 0.052 0.000 0.988 5 V HN 0.847 nan 8.190 nan 0.000 0.471 6 M N 3.974 123.598 119.600 0.041 0.000 2.106 6 M HA 0.451 4.934 4.480 0.005 0.000 0.288 6 M C -0.324 176.031 176.300 0.093 0.000 0.941 6 M CA -0.598 54.676 55.300 -0.044 0.000 0.934 6 M CB 1.726 34.054 32.600 -0.453 0.000 1.551 6 M HN 0.539 nan 8.290 nan 0.000 0.437 7 E N 3.503 123.745 120.200 0.071 0.000 2.230 7 E HA -0.225 4.128 4.350 0.005 0.000 0.206 7 E C 0.135 176.761 176.600 0.044 0.000 1.309 7 E CA 0.448 56.864 56.400 0.028 0.000 0.697 7 E CB -0.917 28.784 29.700 0.002 0.000 1.146 7 E HN 0.833 nan 8.360 nan 0.000 0.363 8 R N -2.880 117.647 120.500 0.045 0.000 3.769 8 R HA -0.215 4.128 4.340 0.005 0.000 0.443 8 R C 0.700 177.031 176.300 0.052 0.000 0.647 8 R CA 1.670 57.791 56.100 0.035 0.000 1.563 8 R CB -1.520 28.786 30.300 0.009 0.000 2.174 8 R HN 0.356 nan 8.270 nan 0.000 0.403 9 I N 3.069 123.698 120.570 0.098 0.000 2.365 9 I HA 0.187 4.360 4.170 0.005 0.000 0.291 9 I C 1.001 177.194 176.117 0.126 0.000 1.004 9 I CA -0.459 60.887 61.300 0.077 0.000 1.311 9 I CB 1.048 39.076 38.000 0.046 0.000 1.401 9 I HN 0.030 nan 8.210 nan 0.000 0.491 10 E N 5.398 125.622 120.200 0.039 0.000 2.354 10 E HA 0.248 4.600 4.350 0.005 0.000 0.269 10 E C -1.490 175.089 176.600 -0.035 0.000 1.036 10 E CA -0.019 56.410 56.400 0.049 0.000 0.876 10 E CB 0.840 30.523 29.700 -0.028 0.000 1.009 10 E HN 0.307 nan 8.360 nan 0.000 0.416 11 Y N 0.855 121.146 120.300 -0.015 0.000 2.442 11 Y HA 0.158 4.710 4.550 0.004 0.000 0.344 11 Y C 0.182 176.074 175.900 -0.014 0.000 0.976 11 Y CA -0.918 57.194 58.100 0.020 0.000 1.040 11 Y CB 1.578 40.024 38.460 -0.023 0.000 1.228 11 Y HN 0.337 nan 8.280 nan 0.000 0.451 12 E N 3.592 123.883 120.200 0.152 0.000 2.289 12 E HA 0.179 4.532 4.350 0.005 0.000 0.278 12 E C -0.281 176.393 176.600 0.124 0.000 1.032 12 E CA -0.262 56.188 56.400 0.084 0.000 0.854 12 E CB 0.993 30.742 29.700 0.081 0.000 1.046 12 E HN 0.544 nan 8.360 nan 0.000 0.409 13 M N 3.304 122.949 119.600 0.073 0.000 3.690 13 M HA 0.034 4.517 4.480 0.005 0.000 0.209 13 M C -0.037 176.285 176.300 0.037 0.000 1.403 13 M CA 0.135 55.462 55.300 0.046 0.000 1.621 13 M CB -1.174 31.434 32.600 0.014 0.000 1.056 13 M HN 0.260 nan 8.290 nan 0.000 0.593 14 H N 0.480 119.514 119.070 -0.061 0.000 2.587 14 H HA 0.379 4.938 4.556 0.005 0.000 0.325 14 H C -1.060 174.130 175.328 -0.230 0.000 1.012 14 H CA -0.030 55.948 56.048 -0.116 0.000 1.213 14 H CB 0.985 30.688 29.762 -0.098 0.000 1.431 14 H HN 0.113 nan 8.280 nan 0.000 0.492 15 T N 8.356 122.513 114.554 -0.661 0.000 2.733 15 T HA 0.241 4.594 4.350 0.005 0.000 0.294 15 T C -2.374 171.837 174.700 -0.815 0.000 0.956 15 T CA -1.234 60.401 62.100 -0.774 0.000 0.987 15 T CB 1.080 69.628 68.868 -0.534 0.000 0.920 15 T HN 0.500 nan 8.240 nan 0.000 0.470 16 P HA 0.054 nan 4.420 nan 0.000 0.268 16 P C 0.065 177.276 177.300 -0.148 0.000 1.205 16 P CA -0.399 62.518 63.100 -0.305 0.000 0.771 16 P CB 0.492 32.097 31.700 -0.158 0.000 0.858 17 D N 3.592 123.966 120.400 -0.043 0.000 2.414 17 D HA 0.003 4.646 4.640 0.005 0.000 0.242 17 D C -1.436 174.928 176.300 0.106 0.000 1.129 17 D CA -1.471 52.542 54.000 0.021 0.000 0.885 17 D CB 0.759 41.573 40.800 0.025 0.000 1.198 17 D HN 0.145 nan 8.370 nan 0.000 0.437 18 P HA -0.097 nan 4.420 nan 0.000 0.221 18 P C 0.456 177.829 177.300 0.121 0.000 1.145 18 P CA 1.281 64.484 63.100 0.171 0.000 0.795 18 P CB 0.242 32.033 31.700 0.153 0.000 0.775 19 K N -1.152 119.301 120.400 0.088 0.000 2.374 19 K HA 0.289 4.612 4.320 0.005 0.000 0.196 19 K C 0.709 177.345 176.600 0.060 0.000 1.023 19 K CA -0.335 55.991 56.287 0.064 0.000 1.103 19 K CB 0.221 32.750 32.500 0.048 0.000 0.848 19 K HN 0.057 nan 8.250 nan 0.000 0.528 20 A N 1.997 124.863 122.820 0.077 0.000 2.483 20 A HA -0.022 4.301 4.320 0.005 0.000 0.238 20 A C -0.229 177.392 177.584 0.062 0.000 1.070 20 A CA -0.092 51.986 52.037 0.070 0.000 0.770 20 A CB 0.187 19.238 19.000 0.086 0.000 1.008 20 A HN 0.148 nan 8.150 nan 0.000 0.497 21 D N 2.646 123.072 120.400 0.044 0.000 2.339 21 D HA 0.252 4.895 4.640 0.005 0.000 0.241 21 D C -1.375 174.957 176.300 0.052 0.000 1.183 21 D CA -2.027 51.988 54.000 0.026 0.000 0.859 21 D CB 1.106 41.917 40.800 0.019 0.000 1.067 21 D HN 0.206 nan 8.370 nan 0.000 0.484 22 P HA -0.099 nan 4.420 nan 0.000 0.222 22 P C 0.483 177.967 177.300 0.306 0.000 1.147 22 P CA 0.673 63.865 63.100 0.154 0.000 0.790 22 P CB 0.529 32.099 31.700 -0.217 0.000 0.780 23 D N 0.239 120.748 120.400 0.181 0.000 2.348 23 D HA -0.036 4.607 4.640 0.005 0.000 0.216 23 D C 1.140 177.521 176.300 0.135 0.000 0.970 23 D CA 0.821 54.978 54.000 0.261 0.000 0.889 23 D CB 0.110 41.009 40.800 0.165 0.000 0.912 23 D HN 0.363 nan 8.370 nan 0.000 0.524 24 K N 0.139 120.589 120.400 0.083 0.000 2.440 24 K HA 0.266 4.589 4.320 0.005 0.000 0.206 24 K C 0.112 176.690 176.600 -0.037 0.000 1.025 24 K CA -0.027 56.266 56.287 0.009 0.000 1.135 24 K CB 1.199 33.702 32.500 0.004 0.000 0.856 24 K HN -0.018 nan 8.250 nan 0.000 0.502 25 L N 0.799 122.011 121.223 -0.019 0.000 2.362 25 L HA 0.379 4.721 4.340 0.005 0.000 0.271 25 L C -0.166 176.556 176.870 -0.247 0.000 1.002 25 L CA -1.037 53.697 54.840 -0.177 0.000 0.818 25 L CB 1.692 43.573 42.059 -0.297 0.000 1.298 25 L HN 0.138 nan 8.230 nan 0.000 0.420 26 H N 1.737 120.641 119.070 -0.277 0.000 2.487 26 H HA 0.239 4.798 4.556 0.004 0.000 0.333 26 H C -0.307 174.791 175.328 -0.383 0.000 1.114 26 H CA 0.213 56.156 56.048 -0.175 0.000 1.310 26 H CB 1.869 31.544 29.762 -0.146 0.000 1.462 26 H HN 0.499 nan 8.280 nan 0.000 0.516 27 F N 0.833 120.883 119.950 0.166 0.000 2.557 27 F HA 0.019 4.549 4.527 0.004 0.000 0.278 27 F C 0.835 176.653 175.800 0.031 0.000 1.051 27 F CA 0.005 58.078 58.000 0.123 0.000 1.357 27 F CB 0.658 39.752 39.000 0.156 0.000 1.104 27 F HN 0.254 nan 8.300 nan 0.000 0.654 28 V N -0.841 119.169 119.914 0.160 0.000 2.667 28 V HA 0.708 4.831 4.120 0.005 0.000 0.308 28 V C -0.875 175.100 176.094 -0.199 0.000 1.048 28 V CA -0.577 61.694 62.300 -0.049 0.000 0.928 28 V CB 1.588 33.407 31.823 -0.006 0.000 1.004 28 V HN 0.183 nan 8.190 nan 0.000 0.444 29 Q N 2.561 122.043 119.800 -0.530 0.000 2.462 29 Q HA 0.659 5.002 4.340 0.005 0.000 0.285 29 Q C -1.558 174.007 176.000 -0.724 0.000 1.035 29 Q CA -0.771 54.625 55.803 -0.678 0.000 0.799 29 Q CB 3.290 31.505 28.738 -0.871 0.000 1.452 29 Q HN 0.817 nan 8.270 nan 0.000 0.404 30 I N 0.985 121.343 120.570 -0.353 0.000 2.377 30 I HA 0.202 4.375 4.170 0.005 0.000 0.293 30 I C -0.540 175.613 176.117 0.059 0.000 0.987 30 I CA -0.708 60.517 61.300 -0.124 0.000 1.185 30 I CB 1.408 39.395 38.000 -0.022 0.000 1.341 30 I HN 0.503 nan 8.210 nan 0.000 0.455 31 D N 6.114 126.630 120.400 0.193 0.000 2.402 31 D HA 0.057 4.700 4.640 0.005 0.000 0.235 31 D C 0.943 177.297 176.300 0.091 0.000 1.226 31 D CA 0.086 54.206 54.000 0.199 0.000 0.918 31 D CB 0.736 41.640 40.800 0.173 0.000 1.043 31 D HN 0.496 nan 8.370 nan 0.000 0.506 32 E N 2.243 122.484 120.200 0.070 0.000 2.267 32 E HA -0.185 4.168 4.350 0.005 0.000 0.197 32 E C 1.622 178.246 176.600 0.040 0.000 0.998 32 E CA 0.906 57.338 56.400 0.053 0.000 0.830 32 E CB 0.146 29.872 29.700 0.044 0.000 0.751 32 E HN 0.581 nan 8.360 nan 0.000 0.491 33 A N 1.176 124.015 122.820 0.031 0.000 2.066 33 A HA -0.122 4.200 4.320 0.005 0.000 0.218 33 A C 1.804 179.398 177.584 0.018 0.000 1.157 33 A CA 0.963 53.012 52.037 0.019 0.000 0.670 33 A CB 0.040 19.045 19.000 0.008 0.000 0.804 33 A HN 0.028 nan 8.150 nan 0.000 0.453 34 K N -1.587 118.827 120.400 0.023 0.000 2.354 34 K HA 0.110 4.433 4.320 0.005 0.000 0.194 34 K C 0.336 176.943 176.600 0.013 0.000 1.045 34 K CA -0.076 56.221 56.287 0.017 0.000 1.026 34 K CB 0.078 32.591 32.500 0.021 0.000 0.866 34 K HN 0.404 nan 8.250 nan 0.000 0.530 35 C N 2.479 121.790 119.300 0.017 0.000 2.632 35 C HA 0.193 4.656 4.460 0.005 0.000 0.415 35 C C 1.671 176.661 174.990 -0.001 0.000 1.332 35 C CA -0.669 58.349 59.018 -0.000 0.000 1.874 35 C CB -0.817 26.933 27.740 0.017 0.000 2.596 35 C HN 0.530 nan 8.230 nan 0.000 0.590 36 I N 3.564 124.118 120.570 -0.026 0.000 4.018 36 I HA 0.374 4.547 4.170 0.005 0.000 0.337 36 I C 1.288 177.394 176.117 -0.019 0.000 1.327 36 I CA 0.494 61.787 61.300 -0.013 0.000 1.100 36 I CB -0.559 37.434 38.000 -0.011 0.000 1.025 36 I HN 0.871 nan 8.210 nan 0.000 0.396 37 G N 2.538 111.291 108.800 -0.078 0.000 2.314 37 G HA2 -0.321 3.642 3.960 0.005 0.000 0.292 37 G HA3 -0.321 3.642 3.960 0.005 0.000 0.292 37 G C 0.738 175.591 174.900 -0.079 0.000 1.059 37 G CA 0.360 45.406 45.100 -0.091 0.000 0.982 37 G HN 0.845 nan 8.290 nan 0.000 0.505 38 C N -2.070 117.148 119.300 -0.137 0.000 2.539 38 C HA 0.378 4.841 4.460 0.005 0.000 0.268 38 C C 1.503 176.468 174.990 -0.040 0.000 1.395 38 C CA 0.638 59.620 59.018 -0.060 0.000 1.757 38 C CB -0.182 27.532 27.740 -0.043 0.000 1.851 38 C HN 0.726 nan 8.230 nan 0.000 0.545 39 D N -0.369 119.976 120.400 -0.091 0.000 2.911 39 D HA -0.156 4.487 4.640 0.005 0.000 0.199 39 D C 1.192 177.511 176.300 0.031 0.000 1.041 39 D CA 1.805 55.824 54.000 0.031 0.000 1.013 39 D CB -1.799 39.050 40.800 0.081 0.000 1.093 39 D HN 0.550 nan 8.370 nan 0.000 0.431 40 T N -0.541 114.024 114.554 0.018 0.000 2.684 40 T HA -0.223 4.130 4.350 0.005 0.000 0.267 40 T C 2.242 177.048 174.700 0.178 0.000 1.036 40 T CA 2.126 64.283 62.100 0.094 0.000 1.148 40 T CB -0.600 68.335 68.868 0.111 0.000 0.863 40 T HN 0.671 nan 8.240 nan 0.000 0.436 41 C N 1.754 121.129 119.300 0.124 0.000 2.429 41 C HA -0.042 4.421 4.460 0.005 0.000 0.277 41 C C 2.947 178.039 174.990 0.170 0.000 1.262 41 C CA 0.582 59.696 59.018 0.160 0.000 1.733 41 C CB -1.566 26.232 27.740 0.097 0.000 2.010 41 C HN 0.405 nan 8.230 nan 0.000 0.483 42 S N 0.753 116.542 115.700 0.149 0.000 2.399 42 S HA -0.165 4.308 4.470 0.005 0.000 0.231 42 S C 1.974 176.602 174.600 0.046 0.000 1.022 42 S CA 1.464 59.735 58.200 0.118 0.000 0.983 42 S CB -0.424 62.859 63.200 0.139 0.000 0.803 42 S HN 0.667 nan 8.310 nan 0.000 0.480 43 Q N -0.487 119.321 119.800 0.014 0.000 2.378 43 Q HA 0.087 4.430 4.340 0.005 0.000 0.205 43 Q C 1.022 176.887 176.000 -0.225 0.000 0.954 43 Q CA 0.899 56.635 55.803 -0.110 0.000 0.901 43 Q CB -0.190 28.455 28.738 -0.155 0.000 0.981 43 Q HN 0.660 nan 8.270 nan 0.000 0.483 44 Y N -0.742 119.518 120.300 -0.066 0.000 2.503 44 Y HA 0.053 4.606 4.550 0.005 0.000 0.277 44 Y C 1.069 176.934 175.900 -0.058 0.000 1.102 44 Y CA -0.477 57.568 58.100 -0.092 0.000 1.261 44 Y CB 0.372 38.774 38.460 -0.097 0.000 1.096 44 Y HN -0.018 nan 8.280 nan 0.000 0.546 45 C N 5.147 124.518 119.300 0.118 0.000 2.638 45 C HA 0.052 4.515 4.460 0.005 0.000 0.410 45 C C -0.439 174.569 174.990 0.029 0.000 1.404 45 C CA -1.382 57.688 59.018 0.086 0.000 1.651 45 C CB 0.182 27.982 27.740 0.101 0.000 2.495 45 C HN 0.345 nan 8.230 nan 0.000 0.606 46 P HA -0.029 nan 4.420 nan 0.000 0.225 46 P C 0.870 178.191 177.300 0.034 0.000 1.156 46 P CA 1.682 64.770 63.100 -0.021 0.000 0.787 46 P CB -0.040 31.610 31.700 -0.083 0.000 0.802 47 T N -5.137 109.460 114.554 0.072 0.000 3.084 47 T HA 0.572 4.925 4.350 0.005 0.000 0.270 47 T C 0.914 175.655 174.700 0.069 0.000 1.008 47 T CA 0.229 62.363 62.100 0.056 0.000 0.900 47 T CB -0.473 68.489 68.868 0.157 0.000 1.084 47 T HN 0.124 nan 8.240 nan 0.000 0.538 48 A N 0.609 123.460 122.820 0.051 0.000 2.745 48 A HA -0.040 4.283 4.320 0.005 0.000 0.296 48 A C 1.634 179.276 177.584 0.097 0.000 1.500 48 A CA 0.848 52.898 52.037 0.022 0.000 0.766 48 A CB -2.170 16.801 19.000 -0.049 0.000 1.030 48 A HN 1.439 nan 8.150 nan 0.000 0.489 49 A N -0.864 122.068 122.820 0.187 0.000 2.169 49 A HA 0.439 4.761 4.320 0.005 0.000 0.212 49 A C 0.856 178.666 177.584 0.378 0.000 1.153 49 A CA 1.049 53.274 52.037 0.313 0.000 0.756 49 A CB -0.087 19.062 19.000 0.248 0.000 0.813 49 A HN 0.933 nan 8.150 nan 0.000 0.471 50 I N 0.937 121.661 120.570 0.257 0.000 2.297 50 I HA 0.286 4.459 4.170 0.005 0.000 0.291 50 I C -0.883 175.352 176.117 0.196 0.000 1.033 50 I CA -0.469 60.984 61.300 0.256 0.000 1.253 50 I CB 0.601 38.728 38.000 0.213 0.000 1.396 50 I HN 0.035 nan 8.210 nan 0.000 0.476 51 F N 3.911 123.826 119.950 -0.057 0.000 2.379 51 F HA 0.763 5.293 4.527 0.005 0.000 0.332 51 F C 0.865 176.492 175.800 -0.290 0.000 1.096 51 F CA -0.750 57.174 58.000 -0.126 0.000 1.105 51 F CB 1.763 40.719 39.000 -0.074 0.000 1.189 51 F HN 0.520 nan 8.300 nan 0.000 0.515 52 G N 2.249 110.906 108.800 -0.239 0.000 2.312 52 G HA2 0.148 4.111 3.960 0.005 0.000 0.322 52 G HA3 0.148 4.111 3.960 0.005 0.000 0.322 52 G C -1.501 173.154 174.900 -0.409 0.000 1.645 52 G CA -1.182 43.669 45.100 -0.415 0.000 0.919 52 G HN 0.516 nan 8.290 nan 0.000 0.699 53 E N 1.176 121.288 120.200 -0.145 0.000 2.371 53 E HA 0.410 4.763 4.350 0.005 0.000 0.257 53 E C 0.992 177.631 176.600 0.066 0.000 1.134 53 E CA -0.587 55.785 56.400 -0.045 0.000 0.919 53 E CB 0.939 30.635 29.700 -0.008 0.000 1.025 53 E HN 0.587 nan 8.360 nan 0.000 0.438 54 M N 1.257 120.902 119.600 0.076 0.000 2.284 54 M HA -0.003 4.480 4.480 0.005 0.000 0.351 54 M C 0.821 177.180 176.300 0.097 0.000 1.443 54 M CA 1.456 56.822 55.300 0.111 0.000 1.031 54 M CB -0.155 32.479 32.600 0.057 0.000 1.893 54 M HN 0.862 nan 8.290 nan 0.000 0.456 55 G N 2.834 111.698 108.800 0.107 0.000 2.179 55 G HA2 -0.181 3.782 3.960 0.005 0.000 0.260 55 G HA3 -0.181 3.782 3.960 0.005 0.000 0.260 55 G C -0.224 174.726 174.900 0.083 0.000 0.977 55 G CA 0.071 45.214 45.100 0.071 0.000 0.641 55 G HN 0.632 nan 8.290 nan 0.000 0.533 56 E N 0.369 120.649 120.200 0.132 0.000 2.263 56 E HA 0.512 4.865 4.350 0.005 0.000 0.264 56 E C -2.659 174.070 176.600 0.214 0.000 0.923 56 E CA -2.238 54.236 56.400 0.123 0.000 0.802 56 E CB 1.329 31.076 29.700 0.078 0.000 1.228 56 E HN 0.024 nan 8.360 nan 0.000 0.417 57 P HA 0.031 nan 4.420 nan 0.000 0.264 57 P C -0.631 176.830 177.300 0.269 0.000 1.193 57 P CA 0.502 63.711 63.100 0.182 0.000 0.763 57 P CB 0.300 32.057 31.700 0.094 0.000 0.810 58 H N 0.242 119.334 119.070 0.037 0.000 2.508 58 H HA 0.723 5.282 4.556 0.005 0.000 0.344 58 H C 0.502 175.852 175.328 0.037 0.000 1.192 58 H CA -0.224 55.855 56.048 0.051 0.000 1.290 58 H CB 1.063 30.856 29.762 0.051 0.000 1.571 58 H HN 0.384 nan 8.280 nan 0.000 0.555 59 S N 0.204 115.992 115.700 0.147 0.000 2.615 59 S HA 0.524 4.997 4.470 0.005 0.000 0.269 59 S C -1.194 173.443 174.600 0.061 0.000 1.161 59 S CA -0.994 57.240 58.200 0.056 0.000 0.817 59 S CB 0.906 64.101 63.200 -0.008 0.000 1.131 59 S HN 0.435 nan 8.310 nan 0.000 0.467 60 I N 2.283 122.853 120.570 0.000 0.000 2.503 60 I HA 0.337 4.510 4.170 0.005 0.000 0.277 60 I C -1.615 174.459 176.117 -0.071 0.000 1.078 60 I CA -2.082 59.236 61.300 0.031 0.000 1.184 60 I CB 1.704 39.754 38.000 0.083 0.000 1.353 60 I HN 0.588 nan 8.210 nan 0.000 0.490 61 P HA -0.089 nan 4.420 nan 0.000 0.222 61 P C 0.062 176.997 177.300 -0.609 0.000 1.153 61 P CA 1.247 64.006 63.100 -0.570 0.000 0.798 61 P CB 0.341 31.437 31.700 -1.007 0.000 0.796 62 H N -0.001 119.006 119.070 -0.105 0.000 2.762 62 H HA 0.185 4.744 4.556 0.004 0.000 0.310 62 H C 1.121 176.446 175.328 -0.006 0.000 1.004 62 H CA -0.806 55.207 56.048 -0.059 0.000 1.267 62 H CB 1.902 31.623 29.762 -0.068 0.000 1.437 62 H HN -0.073 nan 8.280 nan 0.000 0.498 63 I N 2.012 122.596 120.570 0.024 0.000 2.454 63 I HA -0.216 3.957 4.170 0.005 0.000 0.254 63 I C 0.935 177.070 176.117 0.029 0.000 1.156 63 I CA 1.305 62.572 61.300 -0.054 0.000 1.433 63 I CB 0.195 38.006 38.000 -0.316 0.000 1.082 63 I HN 0.496 nan 8.210 nan 0.000 0.432 64 E N 1.070 121.294 120.200 0.040 0.000 2.204 64 E HA -0.109 4.244 4.350 0.005 0.000 0.195 64 E C 2.039 178.653 176.600 0.023 0.000 0.990 64 E CA 1.283 57.689 56.400 0.009 0.000 0.821 64 E CB -0.216 29.467 29.700 -0.029 0.000 0.750 64 E HN 0.572 nan 8.360 nan 0.000 0.477 65 A N -0.198 122.695 122.820 0.123 0.000 2.132 65 A HA 0.050 4.373 4.320 0.005 0.000 0.213 65 A C 1.038 178.772 177.584 0.250 0.000 1.154 65 A CA -0.115 52.060 52.037 0.230 0.000 0.753 65 A CB -0.079 19.095 19.000 0.289 0.000 0.826 65 A HN 0.367 nan 8.150 nan 0.000 0.469 66 C N 1.099 120.506 119.300 0.178 0.000 2.514 66 C HA 0.551 5.014 4.460 0.005 0.000 0.392 66 C C 1.463 176.525 174.990 0.120 0.000 1.294 66 C CA -0.388 58.728 59.018 0.163 0.000 1.957 66 C CB -0.814 27.017 27.740 0.151 0.000 2.541 66 C HN 0.604 nan 8.230 nan 0.000 0.569 67 I N 2.718 123.367 120.570 0.132 0.000 3.904 67 I HA 0.312 4.485 4.170 0.005 0.000 0.333 67 I C 0.611 176.717 176.117 -0.017 0.000 1.361 67 I CA 0.021 61.361 61.300 0.068 0.000 1.116 67 I CB -0.567 37.560 38.000 0.211 0.000 1.028 67 I HN 0.728 nan 8.210 nan 0.000 0.398 68 N N 1.284 119.997 118.700 0.022 0.000 2.714 68 N HA -0.232 4.511 4.740 0.005 0.000 0.250 68 N C 1.361 176.885 175.510 0.024 0.000 1.117 68 N CA 1.261 54.322 53.050 0.018 0.000 0.719 68 N CB -1.979 36.432 38.487 -0.128 0.000 1.081 68 N HN 0.884 nan 8.380 nan 0.000 0.557 69 C N -2.140 117.190 119.300 0.051 0.000 2.446 69 C HA 0.318 4.781 4.460 0.005 0.000 0.279 69 C C 2.084 177.104 174.990 0.051 0.000 1.366 69 C CA 0.970 60.021 59.018 0.055 0.000 1.763 69 C CB -0.948 26.827 27.740 0.059 0.000 1.929 69 C HN 0.869 nan 8.230 nan 0.000 0.509 70 G N 0.061 108.891 108.800 0.050 0.000 2.168 70 G HA2 -0.280 3.683 3.960 0.005 0.000 0.263 70 G HA3 -0.280 3.683 3.960 0.005 0.000 0.263 70 G C 0.821 175.728 174.900 0.011 0.000 0.977 70 G CA 0.748 45.866 45.100 0.030 0.000 0.659 70 G HN 0.565 nan 8.290 nan 0.000 0.533 71 Q N -0.458 119.364 119.800 0.038 0.000 2.224 71 Q HA -0.080 4.263 4.340 0.005 0.000 0.203 71 Q C 2.972 178.981 176.000 0.016 0.000 0.970 71 Q CA 1.822 57.647 55.803 0.037 0.000 0.865 71 Q CB -0.711 28.078 28.738 0.084 0.000 0.922 71 Q HN 1.094 nan 8.270 nan 0.000 0.445 72 C N -1.029 118.298 119.300 0.044 0.000 2.476 72 C HA 0.028 4.490 4.460 0.005 0.000 0.278 72 C C 2.564 177.553 174.990 -0.001 0.000 1.274 72 C CA 0.053 59.102 59.018 0.052 0.000 1.713 72 C CB -1.477 26.306 27.740 0.071 0.000 2.039 72 C HN 0.412 nan 8.230 nan 0.000 0.484 73 L N 2.341 123.549 121.223 -0.025 0.000 2.012 73 L HA -0.137 4.206 4.340 0.005 0.000 0.210 73 L C 2.875 179.681 176.870 -0.106 0.000 1.073 73 L CA 2.545 57.350 54.840 -0.058 0.000 0.748 73 L CB -0.607 41.418 42.059 -0.057 0.000 0.891 73 L HN 0.636 nan 8.230 nan 0.000 0.431 74 T N -4.956 109.490 114.554 -0.179 0.000 3.160 74 T HA -0.092 4.261 4.350 0.005 0.000 0.257 74 T C 0.944 175.297 174.700 -0.579 0.000 1.147 74 T CA 1.134 63.025 62.100 -0.349 0.000 1.064 74 T CB -0.506 68.118 68.868 -0.408 0.000 0.949 74 T HN 0.570 nan 8.240 nan 0.000 0.526 75 H N -1.087 117.853 119.070 -0.217 0.000 3.058 75 H HA 0.403 4.962 4.556 0.005 0.000 0.266 75 H C 0.741 176.015 175.328 -0.090 0.000 1.135 75 H CA -0.843 55.079 56.048 -0.211 0.000 1.174 75 H CB 0.038 29.513 29.762 -0.477 0.000 1.581 75 H HN 0.411 nan 8.280 nan 0.000 0.553 76 C N 5.173 124.476 119.300 0.005 0.000 2.657 76 C HA 0.075 4.538 4.460 0.005 0.000 0.404 76 C C -0.565 174.426 174.990 0.001 0.000 1.369 76 C CA -1.319 57.703 59.018 0.007 0.000 1.665 76 C CB 0.476 28.209 27.740 -0.011 0.000 2.453 76 C HN 0.411 nan 8.230 nan 0.000 0.599 77 P HA -0.043 nan 4.420 nan 0.000 0.229 77 P C 0.767 178.068 177.300 0.001 0.000 1.160 77 P CA 1.428 64.533 63.100 0.009 0.000 0.777 77 P CB 0.145 31.855 31.700 0.017 0.000 0.814 78 E N -0.633 119.565 120.200 -0.004 0.000 2.474 78 E HA 0.026 4.379 4.350 0.005 0.000 0.195 78 E C 0.433 177.034 176.600 0.001 0.000 1.039 78 E CA -0.288 56.111 56.400 -0.003 0.000 0.881 78 E CB -0.783 28.913 29.700 -0.007 0.000 0.970 78 E HN 0.080 nan 8.360 nan 0.000 0.486 79 N N 0.453 119.153 118.700 -0.000 0.000 2.735 79 N HA -0.241 4.502 4.740 0.005 0.000 0.248 79 N C 0.347 175.869 175.510 0.021 0.000 1.083 79 N CA 0.785 53.837 53.050 0.005 0.000 0.703 79 N CB -1.087 37.403 38.487 0.006 0.000 1.005 79 N HN 0.264 nan 8.380 nan 0.000 0.550 80 A N -0.657 122.175 122.820 0.021 0.000 2.238 80 A HA 0.298 4.620 4.320 0.005 0.000 0.210 80 A C 0.960 178.587 177.584 0.072 0.000 1.179 80 A CA 0.159 52.223 52.037 0.045 0.000 0.827 80 A CB 0.349 19.363 19.000 0.024 0.000 0.856 80 A HN 0.367 nan 8.150 nan 0.000 0.488 81 I N 1.013 121.601 120.570 0.030 0.000 2.354 81 I HA 0.418 4.591 4.170 0.005 0.000 0.292 81 I C -0.395 175.719 176.117 -0.005 0.000 0.989 81 I CA -0.955 60.329 61.300 -0.027 0.000 1.188 81 I CB 0.998 38.964 38.000 -0.057 0.000 1.342 81 I HN 0.437 nan 8.210 nan 0.000 0.457 82 Y N 3.217 123.457 120.300 -0.098 0.000 2.630 82 Y HA 0.655 5.207 4.550 0.004 0.000 0.337 82 Y C -0.530 175.253 175.900 -0.194 0.000 1.051 82 Y CA -1.328 56.672 58.100 -0.167 0.000 1.121 82 Y CB 0.788 39.163 38.460 -0.142 0.000 1.299 82 Y HN 0.399 nan 8.280 nan 0.000 0.498 83 E N 0.277 120.385 120.200 -0.152 0.000 2.216 83 E HA 0.488 4.841 4.350 0.005 0.000 0.279 83 E C -0.242 176.393 176.600 0.058 0.000 0.997 83 E CA -0.355 55.941 56.400 -0.174 0.000 0.817 83 E CB 1.834 31.254 29.700 -0.466 0.000 1.096 83 E HN 0.874 nan 8.360 nan 0.000 0.393 84 A N 3.624 126.480 122.820 0.060 0.000 2.195 84 A HA 0.007 4.330 4.320 0.005 0.000 0.210 84 A C 0.359 177.981 177.584 0.063 0.000 1.165 84 A CA 0.395 52.476 52.037 0.073 0.000 0.806 84 A CB 0.427 19.404 19.000 -0.037 0.000 0.847 84 A HN 0.426 nan 8.150 nan 0.000 0.482 85 Q N -0.372 119.507 119.800 0.132 0.000 2.356 85 Q HA 0.617 4.959 4.340 0.005 0.000 0.270 85 Q C -1.340 174.807 176.000 0.245 0.000 1.058 85 Q CA -0.197 55.682 55.803 0.126 0.000 0.802 85 Q CB 1.831 30.620 28.738 0.085 0.000 1.303 85 Q HN 0.124 nan 8.270 nan 0.000 0.444 86 S N 1.561 117.321 115.700 0.100 0.000 2.572 86 S HA 0.485 4.958 4.470 0.005 0.000 0.274 86 S C -0.832 173.806 174.600 0.064 0.000 1.150 86 S CA -0.457 57.865 58.200 0.202 0.000 0.944 86 S CB 0.761 64.073 63.200 0.187 0.000 1.071 86 S HN 0.716 nan 8.310 nan 0.000 0.479 87 W N 3.441 124.816 121.300 0.124 0.000 3.220 87 W HA 0.138 4.800 4.660 0.003 0.000 0.328 87 W C 1.522 178.105 176.519 0.107 0.000 1.205 87 W CA -0.092 57.325 57.345 0.120 0.000 1.773 87 W CB 0.142 29.693 29.460 0.151 0.000 1.086 87 W HN 0.547 nan 8.180 nan 0.000 0.622 88 V N 1.985 122.054 119.914 0.259 0.000 2.278 88 V HA -0.284 3.839 4.120 0.005 0.000 0.251 88 V C -0.486 175.697 176.094 0.150 0.000 1.062 88 V CA 2.110 64.518 62.300 0.180 0.000 1.038 88 V CB -1.949 29.921 31.823 0.078 0.000 0.646 88 V HN -0.067 nan 8.190 nan 0.000 0.447 89 P HA -0.160 nan 4.420 nan 0.000 0.217 89 P C 1.662 179.001 177.300 0.064 0.000 1.150 89 P CA 1.481 64.620 63.100 0.065 0.000 0.832 89 P CB 0.073 31.789 31.700 0.026 0.000 0.787 90 E N -0.382 119.884 120.200 0.110 0.000 2.072 90 E HA -0.110 4.243 4.350 0.005 0.000 0.190 90 E C 1.783 178.430 176.600 0.079 0.000 0.982 90 E CA 0.899 57.364 56.400 0.108 0.000 0.803 90 E CB -0.263 29.578 29.700 0.235 0.000 0.755 90 E HN -0.069 nan 8.360 nan 0.000 0.453 91 V N 1.464 121.501 119.914 0.205 0.000 2.407 91 V HA -0.241 3.882 4.120 0.005 0.000 0.248 91 V C 2.021 178.126 176.094 0.018 0.000 1.055 91 V CA 1.987 64.401 62.300 0.189 0.000 1.049 91 V CB -0.516 31.491 31.823 0.307 0.000 0.662 91 V HN 0.280 nan 8.190 nan 0.000 0.455 92 E N 0.096 120.316 120.200 0.033 0.000 2.085 92 E HA -0.257 4.096 4.350 0.005 0.000 0.194 92 E C 2.312 178.870 176.600 -0.071 0.000 0.994 92 E CA 1.386 57.777 56.400 -0.015 0.000 0.801 92 E CB -0.161 29.553 29.700 0.023 0.000 0.743 92 E HN 0.569 nan 8.360 nan 0.000 0.453 93 K N 0.620 120.977 120.400 -0.073 0.000 2.026 93 K HA -0.103 4.220 4.320 0.005 0.000 0.208 93 K C 2.092 178.591 176.600 -0.169 0.000 1.048 93 K CA 0.934 57.158 56.287 -0.105 0.000 0.929 93 K CB 0.101 32.546 32.500 -0.092 0.000 0.713 93 K HN -0.089 nan 8.250 nan 0.000 0.439 94 K N 0.893 121.141 120.400 -0.254 0.000 2.097 94 K HA -0.089 4.234 4.320 0.005 0.000 0.206 94 K C 2.070 178.503 176.600 -0.278 0.000 1.049 94 K CA 1.058 57.129 56.287 -0.360 0.000 0.933 94 K CB -0.246 31.815 32.500 -0.731 0.000 0.717 94 K HN 0.191 nan 8.250 nan 0.000 0.442 95 L N 0.945 122.010 121.223 -0.264 0.000 2.275 95 L HA -0.138 4.205 4.340 0.005 0.000 0.215 95 L C 2.173 178.916 176.870 -0.210 0.000 1.119 95 L CA 1.132 55.794 54.840 -0.297 0.000 0.790 95 L CB -0.162 41.687 42.059 -0.350 0.000 0.919 95 L HN 0.126 nan 8.230 nan 0.000 0.443 96 K N -0.998 119.303 120.400 -0.166 0.000 2.314 96 K HA -0.020 4.303 4.320 0.005 0.000 0.198 96 K C 0.380 176.908 176.600 -0.120 0.000 1.045 96 K CA 0.058 56.270 56.287 -0.126 0.000 0.988 96 K CB 0.082 32.522 32.500 -0.099 0.000 0.783 96 K HN 0.090 nan 8.250 nan 0.000 0.484 97 D N 0.689 121.006 120.400 -0.140 0.000 2.336 97 D HA 0.033 4.676 4.640 0.005 0.000 0.249 97 D C 0.856 177.082 176.300 -0.123 0.000 1.213 97 D CA 0.027 53.952 54.000 -0.125 0.000 0.870 97 D CB 1.329 42.044 40.800 -0.141 0.000 1.076 97 D HN 0.205 nan 8.370 nan 0.000 0.483 98 G N 3.576 112.316 108.800 -0.100 0.000 2.559 98 G HA2 -0.194 3.769 3.960 0.005 0.000 0.216 98 G HA3 -0.194 3.769 3.960 0.005 0.000 0.216 98 G C 1.283 176.125 174.900 -0.096 0.000 1.126 98 G CA 0.266 45.308 45.100 -0.096 0.000 0.778 98 G HN 0.466 nan 8.290 nan 0.000 0.543 99 K N -0.343 120.003 120.400 -0.090 0.000 2.400 99 K HA 0.170 4.492 4.320 0.005 0.000 0.194 99 K C 0.058 176.595 176.600 -0.105 0.000 1.033 99 K CA -0.073 56.165 56.287 -0.082 0.000 1.021 99 K CB 0.705 33.169 32.500 -0.061 0.000 0.808 99 K HN 0.152 nan 8.250 nan 0.000 0.505 100 V N 2.544 122.384 119.914 -0.124 0.000 2.472 100 V HA 0.153 4.276 4.120 0.005 0.000 0.290 100 V C -0.101 175.892 176.094 -0.168 0.000 1.037 100 V CA -0.879 61.342 62.300 -0.131 0.000 0.908 100 V CB 1.569 33.308 31.823 -0.140 0.000 0.985 100 V HN 0.008 nan 8.190 nan 0.000 0.454 101 K N 3.111 123.395 120.400 -0.195 0.000 2.300 101 K HA 0.357 4.680 4.320 0.005 0.000 0.264 101 K C -0.690 175.855 176.600 -0.091 0.000 1.083 101 K CA -0.194 55.934 56.287 -0.266 0.000 0.958 101 K CB 0.978 33.116 32.500 -0.603 0.000 1.318 101 K HN 0.671 nan 8.250 nan 0.000 0.448 102 C N 3.952 123.224 119.300 -0.046 0.000 2.576 102 C HA 0.346 4.809 4.460 0.005 0.000 0.401 102 C C 0.664 175.783 174.990 0.214 0.000 1.314 102 C CA -0.814 58.277 59.018 0.121 0.000 1.855 102 C CB -0.697 27.015 27.740 -0.047 0.000 2.537 102 C HN 0.513 nan 8.230 nan 0.000 0.578 103 I N 3.726 124.427 120.570 0.219 0.000 2.355 103 I HA 0.376 4.549 4.170 0.005 0.000 0.288 103 I C 0.602 176.749 176.117 0.049 0.000 0.999 103 I CA -0.395 60.941 61.300 0.059 0.000 1.163 103 I CB 0.561 38.545 38.000 -0.027 0.000 1.316 103 I HN 0.737 nan 8.210 nan 0.000 0.454 104 A N 8.140 130.834 122.820 -0.210 0.000 2.320 104 A HA 0.735 5.058 4.320 0.005 0.000 0.287 104 A C 0.110 177.555 177.584 -0.231 0.000 1.181 104 A CA -0.399 51.289 52.037 -0.581 0.000 0.831 104 A CB 0.340 18.644 19.000 -1.159 0.000 1.102 104 A HN 0.738 nan 8.150 nan 0.000 0.513 105 M N 5.442 124.951 119.600 -0.153 0.000 2.488 105 M HA 0.240 4.723 4.480 0.005 0.000 0.204 105 M C -2.657 173.615 176.300 -0.046 0.000 0.969 105 M CA -1.501 53.777 55.300 -0.037 0.000 0.720 105 M CB 1.328 33.935 32.600 0.013 0.000 1.427 105 M HN 0.420 nan 8.290 nan 0.000 0.427 106 P HA 0.282 nan 4.420 nan 0.000 0.275 106 P C -0.426 176.879 177.300 0.008 0.000 1.227 106 P CA -0.015 63.065 63.100 -0.034 0.000 0.781 106 P CB 1.146 32.816 31.700 -0.050 0.000 0.906 107 A N 5.406 128.241 122.820 0.026 0.000 2.313 107 A HA 0.365 4.687 4.320 0.005 0.000 0.261 107 A C -1.328 176.300 177.584 0.075 0.000 1.090 107 A CA -1.370 50.700 52.037 0.054 0.000 0.807 107 A CB -0.987 18.057 19.000 0.074 0.000 1.055 107 A HN 0.343 nan 8.150 nan 0.000 0.492 108 P HA -0.204 nan 4.420 nan 0.000 0.215 108 P C 1.568 179.027 177.300 0.265 0.000 1.157 108 P CA 2.611 65.814 63.100 0.170 0.000 0.874 108 P CB 0.092 31.905 31.700 0.189 0.000 0.790 109 A N -0.915 122.048 122.820 0.238 0.000 2.070 109 A HA -0.127 4.196 4.320 0.005 0.000 0.220 109 A C 2.256 179.965 177.584 0.210 0.000 1.159 109 A CA 1.309 53.513 52.037 0.277 0.000 0.656 109 A CB -1.636 17.470 19.000 0.176 0.000 0.800 109 A HN 0.030 nan 8.150 nan 0.000 0.453 110 V N 1.586 121.569 119.914 0.115 0.000 2.332 110 V HA -0.298 3.825 4.120 0.005 0.000 0.248 110 V C 2.673 178.778 176.094 0.018 0.000 1.055 110 V CA 2.224 64.560 62.300 0.061 0.000 1.038 110 V CB -0.886 30.956 31.823 0.032 0.000 0.651 110 V HN 0.834 nan 8.190 nan 0.000 0.450 111 R N -0.770 119.681 120.500 -0.081 0.000 2.285 111 R HA -0.141 4.202 4.340 0.005 0.000 0.213 111 R C 1.493 177.567 176.300 -0.377 0.000 1.068 111 R CA 1.560 57.514 56.100 -0.244 0.000 1.004 111 R CB -0.484 29.583 30.300 -0.388 0.000 0.873 111 R HN 0.530 nan 8.270 nan 0.000 0.467 112 Y N -0.366 119.979 120.300 0.074 0.000 2.458 112 Y HA 0.420 4.973 4.550 0.005 0.000 0.256 112 Y C 1.705 177.645 175.900 0.065 0.000 1.159 112 Y CA 0.231 58.372 58.100 0.068 0.000 1.261 112 Y CB 1.016 39.508 38.460 0.054 0.000 1.119 112 Y HN 0.253 nan 8.280 nan 0.000 0.524 113 A N -1.474 121.434 122.820 0.147 0.000 2.591 113 A HA 0.163 4.486 4.320 0.005 0.000 0.204 113 A C 1.362 178.988 177.584 0.071 0.000 1.410 113 A CA -0.048 52.054 52.037 0.108 0.000 1.065 113 A CB -0.468 18.588 19.000 0.093 0.000 1.362 113 A HN 0.243 nan 8.150 nan 0.000 0.566 114 L N 0.964 122.222 121.223 0.059 0.000 2.079 114 L HA -0.033 4.310 4.340 0.005 0.000 0.210 114 L C 2.137 179.035 176.870 0.048 0.000 1.081 114 L CA 2.528 57.374 54.840 0.011 0.000 0.752 114 L CB -0.788 41.253 42.059 -0.030 0.000 0.896 114 L HN 0.320 nan 8.230 nan 0.000 0.433 115 G N -1.445 107.452 108.800 0.162 0.000 2.470 115 G HA2 -0.260 3.703 3.960 0.005 0.000 0.220 115 G HA3 -0.260 3.703 3.960 0.005 0.000 0.220 115 G C 1.156 176.177 174.900 0.202 0.000 1.121 115 G CA 0.789 46.066 45.100 0.294 0.000 0.766 115 G HN 0.430 nan 8.290 nan 0.000 0.553 116 D N 1.076 121.533 120.400 0.095 0.000 2.182 116 D HA -0.045 4.598 4.640 0.005 0.000 0.201 116 D C 2.622 178.891 176.300 -0.052 0.000 0.986 116 D CA 1.175 55.194 54.000 0.033 0.000 0.847 116 D CB -0.269 40.539 40.800 0.012 0.000 0.942 116 D HN 0.347 nan 8.370 nan 0.000 0.467 117 A N -0.789 121.929 122.820 -0.169 0.000 2.206 117 A HA 0.020 4.343 4.320 0.005 0.000 0.211 117 A C 0.816 177.935 177.584 -0.775 0.000 1.158 117 A CA 0.380 52.122 52.037 -0.491 0.000 0.761 117 A CB -0.345 18.233 19.000 -0.703 0.000 0.801 117 A HN 0.173 nan 8.150 nan 0.000 0.473 118 F N -1.073 118.862 119.950 -0.026 0.000 2.805 118 F HA 0.418 4.948 4.527 0.004 0.000 0.317 118 F C 1.512 177.353 175.800 0.068 0.000 1.146 118 F CA 0.085 58.108 58.000 0.037 0.000 1.265 118 F CB 0.340 39.406 39.000 0.110 0.000 0.992 118 F HN 0.233 nan 8.300 nan 0.000 0.511 119 G N 0.803 109.675 108.800 0.120 0.000 2.153 119 G HA2 -0.326 3.637 3.960 0.005 0.000 0.252 119 G HA3 -0.326 3.637 3.960 0.005 0.000 0.252 119 G C 0.228 175.198 174.900 0.117 0.000 0.994 119 G CA 0.101 45.261 45.100 0.101 0.000 0.698 119 G HN 0.311 nan 8.290 nan 0.000 0.521 120 M N 0.175 119.865 119.600 0.150 0.000 2.359 120 M HA 0.442 4.925 4.480 0.005 0.000 0.322 120 M C -2.046 174.316 176.300 0.104 0.000 1.166 120 M CA -1.990 53.392 55.300 0.137 0.000 1.067 120 M CB 0.668 33.379 32.600 0.184 0.000 1.523 120 M HN -0.131 nan 8.290 nan 0.000 0.467 121 P HA 0.054 nan 4.420 nan 0.000 0.266 121 P C -0.860 176.489 177.300 0.081 0.000 1.195 121 P CA -0.322 62.822 63.100 0.073 0.000 0.768 121 P CB 0.288 32.028 31.700 0.066 0.000 0.838 122 V N 3.064 123.018 119.914 0.067 0.000 2.599 122 V HA 0.244 4.367 4.120 0.005 0.000 0.300 122 V C 1.595 177.737 176.094 0.081 0.000 1.034 122 V CA 1.966 64.307 62.300 0.069 0.000 1.115 122 V CB -0.304 31.549 31.823 0.051 0.000 0.934 122 V HN 1.044 nan 8.190 nan 0.000 0.485 123 G N 3.716 112.580 108.800 0.108 0.000 2.176 123 G HA2 -0.228 3.735 3.960 0.005 0.000 0.232 123 G HA3 -0.228 3.735 3.960 0.005 0.000 0.232 123 G C 0.360 175.366 174.900 0.176 0.000 0.986 123 G CA 0.084 45.261 45.100 0.130 0.000 0.643 123 G HN 0.735 nan 8.290 nan 0.000 0.522 124 S N -0.237 115.557 115.700 0.156 0.000 2.560 124 S HA 0.396 4.869 4.470 0.005 0.000 0.284 124 S C 0.729 175.425 174.600 0.159 0.000 1.327 124 S CA 0.014 58.302 58.200 0.146 0.000 1.055 124 S CB 1.722 64.999 63.200 0.128 0.000 0.868 124 S HN 0.722 nan 8.310 nan 0.000 0.506 125 V N 3.975 123.963 119.914 0.123 0.000 2.353 125 V HA 0.216 4.339 4.120 0.005 0.000 0.264 125 V C 1.172 177.251 176.094 -0.025 0.000 1.049 125 V CA -0.267 62.047 62.300 0.024 0.000 0.896 125 V CB 0.338 32.212 31.823 0.086 0.000 1.025 125 V HN 1.089 nan 8.190 nan 0.000 0.475 126 T N -0.872 113.648 114.554 -0.056 0.000 3.215 126 T HA 0.014 4.367 4.350 0.005 0.000 0.271 126 T C 1.447 176.125 174.700 -0.036 0.000 1.012 126 T CA 0.192 62.300 62.100 0.013 0.000 0.899 126 T CB 0.056 69.072 68.868 0.247 0.000 1.089 126 T HN 0.514 nan 8.240 nan 0.000 0.552 127 T N 1.978 116.464 114.554 -0.113 0.000 2.624 127 T HA -0.123 4.230 4.350 0.005 0.000 0.268 127 T C 2.279 176.938 174.700 -0.069 0.000 1.041 127 T CA 2.049 64.088 62.100 -0.101 0.000 1.159 127 T CB -0.990 67.813 68.868 -0.109 0.000 0.863 127 T HN 0.630 nan 8.240 nan 0.000 0.434 128 G N 1.339 110.090 108.800 -0.082 0.000 2.418 128 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 128 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 128 G C 1.610 176.425 174.900 -0.141 0.000 1.158 128 G CA 0.712 45.757 45.100 -0.092 0.000 0.771 128 G HN 0.454 nan 8.290 nan 0.000 0.545 129 K N -0.480 119.780 120.400 -0.234 0.000 2.097 129 K HA 0.083 4.406 4.320 0.005 0.000 0.205 129 K C 2.437 178.888 176.600 -0.249 0.000 1.050 129 K CA 1.029 57.038 56.287 -0.463 0.000 0.938 129 K CB -0.227 31.661 32.500 -1.020 0.000 0.718 129 K HN 0.332 nan 8.250 nan 0.000 0.442 130 M N 1.040 120.640 119.600 0.000 0.000 2.117 130 M HA -0.185 4.298 4.480 0.005 0.000 0.262 130 M C 1.824 178.152 176.300 0.045 0.000 1.065 130 M CA 1.614 57.008 55.300 0.156 0.000 1.114 130 M CB -0.023 32.638 32.600 0.102 0.000 1.361 130 M HN 0.109 nan 8.290 nan 0.000 0.408 131 L N 0.005 121.220 121.223 -0.013 0.000 2.093 131 L HA -0.135 4.208 4.340 0.005 0.000 0.208 131 L C 2.773 179.631 176.870 -0.020 0.000 1.085 131 L CA 1.130 55.958 54.840 -0.021 0.000 0.755 131 L CB -0.968 41.076 42.059 -0.025 0.000 0.904 131 L HN 0.401 nan 8.230 nan 0.000 0.435 132 A N 0.030 122.821 122.820 -0.049 0.000 1.898 132 A HA -0.121 4.202 4.320 0.005 0.000 0.216 132 A C 2.533 180.106 177.584 -0.018 0.000 1.181 132 A CA 1.595 53.600 52.037 -0.055 0.000 0.620 132 A CB -0.660 18.274 19.000 -0.110 0.000 0.819 132 A HN 0.380 nan 8.150 nan 0.000 0.442 133 A N -0.243 122.583 122.820 0.009 0.000 1.933 133 A HA -0.019 4.303 4.320 0.005 0.000 0.218 133 A C 2.147 179.797 177.584 0.111 0.000 1.175 133 A CA 1.455 53.542 52.037 0.082 0.000 0.628 133 A CB -0.583 18.541 19.000 0.207 0.000 0.814 133 A HN 0.468 nan 8.150 nan 0.000 0.444 134 L N -0.832 120.449 121.223 0.098 0.000 2.093 134 L HA -0.201 4.142 4.340 0.005 0.000 0.208 134 L C 2.896 179.896 176.870 0.217 0.000 1.085 134 L CA 1.452 56.383 54.840 0.152 0.000 0.755 134 L CB -0.460 41.574 42.059 -0.041 0.000 0.904 134 L HN 0.477 nan 8.230 nan 0.000 0.435 135 Q N 1.018 120.873 119.800 0.093 0.000 2.046 135 Q HA -0.218 4.125 4.340 0.005 0.000 0.200 135 Q C 2.099 178.125 176.000 0.042 0.000 0.975 135 Q CA 1.669 57.504 55.803 0.053 0.000 0.836 135 Q CB 0.020 28.761 28.738 0.005 0.000 0.896 135 Q HN 0.434 nan 8.270 nan 0.000 0.428 136 K N 0.105 120.528 120.400 0.038 0.000 2.209 136 K HA -0.049 4.274 4.320 0.005 0.000 0.204 136 K C 2.178 178.792 176.600 0.023 0.000 1.048 136 K CA 0.668 56.965 56.287 0.018 0.000 0.940 136 K CB -0.021 32.485 32.500 0.010 0.000 0.729 136 K HN 0.234 nan 8.250 nan 0.000 0.451 137 L N -0.651 120.618 121.223 0.076 0.000 2.376 137 L HA -0.044 4.299 4.340 0.005 0.000 0.219 137 L C 1.244 178.060 176.870 -0.090 0.000 1.133 137 L CA 0.854 55.720 54.840 0.043 0.000 0.816 137 L CB 0.009 42.179 42.059 0.185 0.000 0.933 137 L HN 0.495 nan 8.230 nan 0.000 0.449 138 G N -1.269 107.491 108.800 -0.067 0.000 2.168 138 G HA2 -0.237 3.726 3.960 0.005 0.000 0.197 138 G HA3 -0.237 3.726 3.960 0.005 0.000 0.197 138 G C 0.051 174.822 174.900 -0.216 0.000 0.997 138 G CA -0.740 44.265 45.100 -0.159 0.000 0.658 138 G HN 0.076 nan 8.290 nan 0.000 0.513 139 F N 1.252 121.158 119.950 -0.073 0.000 2.538 139 F HA 0.500 5.030 4.527 0.005 0.000 0.371 139 F C 1.823 177.520 175.800 -0.171 0.000 1.087 139 F CA 0.556 58.498 58.000 -0.097 0.000 1.250 139 F CB 1.185 40.141 39.000 -0.074 0.000 1.110 139 F HN 0.149 nan 8.300 nan 0.000 0.570 140 A N 3.482 126.262 122.820 -0.066 0.000 1.933 140 A HA -0.081 4.242 4.320 0.005 0.000 0.218 140 A C 0.644 177.898 177.584 -0.551 0.000 1.175 140 A CA 1.458 53.326 52.037 -0.282 0.000 0.628 140 A CB -0.372 18.470 19.000 -0.263 0.000 0.814 140 A HN 0.743 nan 8.150 nan 0.000 0.444 141 H N -4.017 114.913 119.070 -0.233 0.000 2.990 141 H HA 0.358 4.917 4.556 0.004 0.000 0.336 141 H C -1.612 173.507 175.328 -0.348 0.000 1.306 141 H CA -0.752 55.051 56.048 -0.409 0.000 1.118 141 H CB 1.155 30.246 29.762 -1.119 0.000 1.856 141 H HN 0.116 nan 8.280 nan 0.000 0.538 142 C N 2.316 121.548 119.300 -0.114 0.000 2.647 142 C HA 0.169 4.632 4.460 0.005 0.000 0.273 142 C C -0.576 174.468 174.990 0.090 0.000 1.088 142 C CA -0.952 58.026 59.018 -0.067 0.000 1.529 142 C CB -1.121 26.593 27.740 -0.043 0.000 1.810 142 C HN 0.496 nan 8.230 nan 0.000 0.422 143 W N 2.612 123.898 121.300 -0.023 0.000 2.318 143 W HA 0.216 4.878 4.660 0.004 0.000 0.362 143 W C 0.396 176.888 176.519 -0.044 0.000 0.978 143 W CA -0.735 56.562 57.345 -0.080 0.000 1.509 143 W CB -0.142 29.265 29.460 -0.089 0.000 1.437 143 W HN 0.578 nan 8.180 nan 0.000 0.361 144 D N 0.938 121.444 120.400 0.177 0.000 2.487 144 D HA -0.047 4.595 4.640 0.005 0.000 0.243 144 D C 1.258 177.645 176.300 0.145 0.000 1.154 144 D CA 0.798 54.872 54.000 0.123 0.000 0.876 144 D CB 1.138 42.004 40.800 0.109 0.000 1.161 144 D HN 0.169 nan 8.370 nan 0.000 0.478 145 T N 3.176 117.780 114.554 0.082 0.000 3.072 145 T HA -0.116 4.237 4.350 0.005 0.000 0.266 145 T C 1.604 176.299 174.700 -0.009 0.000 1.127 145 T CA 0.624 62.756 62.100 0.053 0.000 1.107 145 T CB 0.113 69.000 68.868 0.031 0.000 0.910 145 T HN 0.499 nan 8.240 nan 0.000 0.513 146 E N 0.121 120.326 120.200 0.007 0.000 2.150 146 E HA -0.073 4.280 4.350 0.005 0.000 0.193 146 E C 1.681 178.241 176.600 -0.067 0.000 0.985 146 E CA 0.574 56.937 56.400 -0.061 0.000 0.814 146 E CB -0.124 29.578 29.700 0.004 0.000 0.752 146 E HN 0.595 nan 8.360 nan 0.000 0.466 147 F N 1.110 120.999 119.950 -0.102 0.000 2.134 147 F HA -0.178 4.351 4.527 0.005 0.000 0.299 147 F C 2.170 177.872 175.800 -0.163 0.000 1.097 147 F CA 1.932 59.864 58.000 -0.112 0.000 1.264 147 F CB -0.416 38.538 39.000 -0.077 0.000 1.001 147 F HN -0.051 nan 8.300 nan 0.000 0.479 148 T N -0.849 113.631 114.554 -0.125 0.000 3.055 148 T HA 0.142 4.495 4.350 0.005 0.000 0.265 148 T C 2.113 176.615 174.700 -0.330 0.000 1.111 148 T CA 0.595 62.544 62.100 -0.252 0.000 1.118 148 T CB -0.708 68.142 68.868 -0.030 0.000 0.909 148 T HN 0.326 nan 8.240 nan 0.000 0.501 149 A N 2.395 124.961 122.820 -0.423 0.000 1.930 149 A HA -0.113 4.210 4.320 0.005 0.000 0.217 149 A C 2.185 179.430 177.584 -0.566 0.000 1.175 149 A CA 1.404 52.969 52.037 -0.786 0.000 0.627 149 A CB -0.567 17.621 19.000 -1.354 0.000 0.815 149 A HN 0.347 nan 8.150 nan 0.000 0.443 150 D N -0.236 119.900 120.400 -0.439 0.000 2.144 150 D HA -0.088 4.555 4.640 0.005 0.000 0.200 150 D C 2.086 178.233 176.300 -0.255 0.000 0.978 150 D CA 1.372 55.215 54.000 -0.261 0.000 0.833 150 D CB -0.238 40.392 40.800 -0.283 0.000 0.961 150 D HN 0.225 nan 8.370 nan 0.000 0.470 151 V N 1.039 120.661 119.914 -0.485 0.000 2.343 151 V HA -0.210 3.913 4.120 0.005 0.000 0.247 151 V C 2.495 178.482 176.094 -0.178 0.000 1.051 151 V CA 1.739 63.770 62.300 -0.448 0.000 1.036 151 V CB -0.788 30.741 31.823 -0.491 0.000 0.654 151 V HN 0.199 nan 8.190 nan 0.000 0.451 152 T N 0.416 114.895 114.554 -0.125 0.000 2.759 152 T HA -0.124 4.229 4.350 0.005 0.000 0.269 152 T C 1.869 176.599 174.700 0.051 0.000 1.042 152 T CA 1.358 63.466 62.100 0.013 0.000 1.140 152 T CB -0.209 68.728 68.868 0.116 0.000 0.864 152 T HN 0.196 nan 8.240 nan 0.000 0.455 153 I N -0.521 120.076 120.570 0.045 0.000 2.315 153 I HA -0.072 4.101 4.170 0.005 0.000 0.248 153 I C 2.048 177.892 176.117 -0.455 0.000 1.117 153 I CA 0.825 62.089 61.300 -0.061 0.000 1.404 153 I CB -1.155 36.867 38.000 0.037 0.000 1.071 153 I HN 0.354 nan 8.210 nan 0.000 0.419 154 W N 1.659 122.570 121.300 -0.649 0.000 2.358 154 W HA -0.155 4.509 4.660 0.005 0.000 0.303 154 W C 2.653 178.922 176.519 -0.417 0.000 1.208 154 W CA 0.933 57.827 57.345 -0.752 0.000 1.274 154 W CB -0.529 28.756 29.460 -0.292 0.000 1.138 154 W HN 0.122 nan 8.180 nan 0.000 0.515 155 E N -0.253 119.949 120.200 0.004 0.000 2.016 155 E HA -0.189 4.164 4.350 0.005 0.000 0.190 155 E C 1.908 178.518 176.600 0.016 0.000 0.985 155 E CA 1.342 57.758 56.400 0.026 0.000 0.802 155 E CB -0.845 28.872 29.700 0.029 0.000 0.762 155 E HN 0.415 nan 8.360 nan 0.000 0.448 156 E N 0.198 120.410 120.200 0.021 0.000 2.150 156 E HA -0.112 4.241 4.350 0.005 0.000 0.193 156 E C 2.031 178.681 176.600 0.084 0.000 0.985 156 E CA 0.972 57.413 56.400 0.069 0.000 0.814 156 E CB -0.165 29.612 29.700 0.129 0.000 0.752 156 E HN 0.257 nan 8.360 nan 0.000 0.466 157 G N -0.174 108.630 108.800 0.006 0.000 2.402 157 G HA2 -0.225 3.738 3.960 0.005 0.000 0.216 157 G HA3 -0.225 3.738 3.960 0.005 0.000 0.216 157 G C 1.686 176.738 174.900 0.254 0.000 1.162 157 G CA 0.819 46.012 45.100 0.155 0.000 0.777 157 G HN 0.212 nan 8.290 nan 0.000 0.539 158 S N 0.033 115.833 115.700 0.167 0.000 2.383 158 S HA -0.066 4.407 4.470 0.005 0.000 0.227 158 S C 2.069 176.723 174.600 0.089 0.000 1.026 158 S CA 1.247 59.553 58.200 0.176 0.000 0.981 158 S CB -0.154 63.141 63.200 0.159 0.000 0.818 158 S HN 0.626 nan 8.310 nan 0.000 0.472 159 E N 0.336 120.580 120.200 0.074 0.000 2.051 159 E HA -0.190 4.163 4.350 0.005 0.000 0.192 159 E C 1.877 178.491 176.600 0.023 0.000 0.991 159 E CA 1.087 57.512 56.400 0.041 0.000 0.799 159 E CB -0.212 29.515 29.700 0.045 0.000 0.748 159 E HN 0.471 nan 8.360 nan 0.000 0.449 160 F N 1.198 121.069 119.950 -0.132 0.000 2.126 160 F HA -0.203 4.327 4.527 0.005 0.000 0.299 160 F C 2.065 177.797 175.800 -0.114 0.000 1.096 160 F CA 1.222 59.085 58.000 -0.229 0.000 1.255 160 F CB -0.566 38.200 39.000 -0.391 0.000 0.997 160 F HN -0.115 nan 8.300 nan 0.000 0.479 161 V N 0.660 120.443 119.914 -0.218 0.000 2.392 161 V HA -0.298 3.825 4.120 0.005 0.000 0.249 161 V C 2.324 178.273 176.094 -0.242 0.000 1.059 161 V CA 2.297 64.430 62.300 -0.278 0.000 1.051 161 V CB -0.706 31.072 31.823 -0.076 0.000 0.658 161 V HN 0.370 nan 8.190 nan 0.000 0.455 162 E N -0.226 119.888 120.200 -0.144 0.000 2.150 162 E HA -0.178 4.175 4.350 0.005 0.000 0.193 162 E C 2.423 178.942 176.600 -0.135 0.000 0.985 162 E CA 0.853 57.187 56.400 -0.110 0.000 0.814 162 E CB -0.139 29.528 29.700 -0.056 0.000 0.752 162 E HN 0.567 nan 8.360 nan 0.000 0.466 163 R N 0.255 120.651 120.500 -0.173 0.000 2.153 163 R HA 0.032 4.375 4.340 0.005 0.000 0.218 163 R C 2.360 178.549 176.300 -0.185 0.000 1.072 163 R CA 0.390 56.403 56.100 -0.145 0.000 0.990 163 R CB -0.011 30.228 30.300 -0.101 0.000 0.889 163 R HN 0.179 nan 8.270 nan 0.000 0.452 164 L N 0.450 121.471 121.223 -0.337 0.000 2.127 164 L HA -0.064 4.278 4.340 0.005 0.000 0.203 164 L C 1.982 178.735 176.870 -0.195 0.000 1.080 164 L CA 1.356 55.998 54.840 -0.329 0.000 0.768 164 L CB -0.105 41.595 42.059 -0.599 0.000 0.924 164 L HN 0.262 nan 8.230 nan 0.000 0.444 165 T N -4.315 110.128 114.554 -0.185 0.000 3.169 165 T HA 0.041 4.394 4.350 0.005 0.000 0.250 165 T C 0.867 175.515 174.700 -0.086 0.000 1.111 165 T CA -0.075 61.951 62.100 -0.123 0.000 1.010 165 T CB -0.003 68.794 68.868 -0.118 0.000 0.984 165 T HN 0.272 nan 8.240 nan 0.000 0.537 166 K N -0.058 120.292 120.400 -0.083 0.000 3.407 166 K HA -0.215 4.108 4.320 0.005 0.000 0.312 166 K C 1.123 177.692 176.600 -0.051 0.000 1.302 166 K CA 1.088 57.340 56.287 -0.057 0.000 0.931 166 K CB -1.285 31.191 32.500 -0.041 0.000 1.257 166 K HN 0.427 nan 8.250 nan 0.000 0.454 167 K N 1.257 121.622 120.400 -0.058 0.000 2.365 167 K HA 0.007 4.330 4.320 0.005 0.000 0.199 167 K C 0.283 176.860 176.600 -0.040 0.000 1.045 167 K CA 0.888 57.147 56.287 -0.046 0.000 0.962 167 K CB 0.261 32.733 32.500 -0.047 0.000 0.759 167 K HN 0.176 nan 8.250 nan 0.000 0.469 168 S N -0.076 115.596 115.700 -0.047 0.000 2.513 168 S HA 0.185 4.658 4.470 0.005 0.000 0.299 168 S C -0.215 174.360 174.600 -0.042 0.000 1.087 168 S CA -0.888 57.288 58.200 -0.040 0.000 1.012 168 S CB 1.614 64.789 63.200 -0.042 0.000 1.044 168 S HN 0.089 nan 8.310 nan 0.000 0.485 169 D N 2.663 123.041 120.400 -0.037 0.000 2.323 169 D HA 0.112 4.755 4.640 0.005 0.000 0.209 169 D C 0.491 176.759 176.300 -0.053 0.000 0.973 169 D CA 0.596 54.573 54.000 -0.039 0.000 0.874 169 D CB -0.005 40.775 40.800 -0.033 0.000 0.930 169 D HN 0.597 nan 8.370 nan 0.000 0.521 170 M N 2.587 122.153 119.600 -0.056 0.000 2.248 170 M HA 0.046 4.529 4.480 0.005 0.000 0.343 170 M C -2.009 174.233 176.300 -0.097 0.000 1.243 170 M CA -0.668 54.584 55.300 -0.080 0.000 1.025 170 M CB 0.030 32.594 32.600 -0.059 0.000 1.759 170 M HN -0.173 nan 8.290 nan 0.000 0.452 171 P HA 0.233 nan 4.420 nan 0.000 0.272 171 P C -1.200 176.058 177.300 -0.070 0.000 1.230 171 P CA 0.002 62.992 63.100 -0.183 0.000 0.788 171 P CB 0.755 32.200 31.700 -0.424 0.000 0.949 172 L N 2.574 123.834 121.223 0.061 0.000 2.334 172 L HA 0.493 4.836 4.340 0.005 0.000 0.273 172 L C -1.950 175.084 176.870 0.272 0.000 1.013 172 L CA -2.440 52.513 54.840 0.187 0.000 0.816 172 L CB 2.020 44.182 42.059 0.171 0.000 1.278 172 L HN 0.283 nan 8.230 nan 0.000 0.431 173 P HA 0.050 nan 4.420 nan 0.000 0.275 173 P C -1.374 176.130 177.300 0.340 0.000 1.227 173 P CA -0.482 62.834 63.100 0.360 0.000 0.781 173 P CB 1.122 33.082 31.700 0.433 0.000 0.906 174 Q N 1.928 121.915 119.800 0.311 0.000 2.293 174 Q HA 0.300 4.643 4.340 0.005 0.000 0.251 174 Q C -1.226 175.086 176.000 0.520 0.000 0.930 174 Q CA -0.287 55.635 55.803 0.198 0.000 0.893 174 Q CB 0.271 28.983 28.738 -0.043 0.000 1.215 174 Q HN 0.240 nan 8.270 nan 0.000 0.425 175 F N 1.411 121.542 119.950 0.301 0.000 2.450 175 F HA 0.280 4.809 4.527 0.004 0.000 0.332 175 F C 0.572 176.462 175.800 0.150 0.000 1.093 175 F CA -1.169 56.997 58.000 0.276 0.000 1.003 175 F CB 1.467 40.580 39.000 0.189 0.000 1.151 175 F HN 0.568 nan 8.300 nan 0.000 0.474 176 T N -1.532 113.227 114.554 0.342 0.000 2.856 176 T HA 0.318 4.671 4.350 0.005 0.000 0.306 176 T C 0.717 175.436 174.700 0.031 0.000 1.062 176 T CA -0.051 62.154 62.100 0.174 0.000 1.083 176 T CB 0.865 69.728 68.868 -0.008 0.000 0.984 176 T HN 0.627 nan 8.240 nan 0.000 0.542 177 S N -1.300 114.431 115.700 0.052 0.000 2.733 177 S HA 0.060 4.533 4.470 0.005 0.000 0.247 177 S C 1.878 176.613 174.600 0.225 0.000 1.043 177 S CA -0.022 58.215 58.200 0.060 0.000 1.066 177 S CB -1.097 62.221 63.200 0.197 0.000 1.045 177 S HN 0.990 nan 8.310 nan 0.000 0.586 178 C N 0.226 119.643 119.300 0.195 0.000 2.446 178 C HA 0.327 4.790 4.460 0.005 0.000 0.279 178 C C 1.497 176.619 174.990 0.221 0.000 1.366 178 C CA -0.551 58.587 59.018 0.200 0.000 1.763 178 C CB -2.029 25.819 27.740 0.181 0.000 1.929 178 C HN 0.713 nan 8.230 nan 0.000 0.509 179 C N 4.612 124.073 119.300 0.268 0.000 2.373 179 C HA 0.423 4.886 4.460 0.005 0.000 0.354 179 C C -0.145 175.036 174.990 0.318 0.000 1.249 179 C CA -1.578 57.608 59.018 0.279 0.000 1.784 179 C CB 0.128 28.048 27.740 0.300 0.000 2.408 179 C HN 0.542 nan 8.230 nan 0.000 0.542 180 P HA 0.014 nan 4.420 nan 0.000 0.223 180 P C 1.444 178.840 177.300 0.160 0.000 1.151 180 P CA 1.720 64.944 63.100 0.207 0.000 0.787 180 P CB 0.032 31.841 31.700 0.181 0.000 0.788 181 G N -0.317 108.602 108.800 0.199 0.000 2.402 181 G HA2 -0.241 3.722 3.960 0.005 0.000 0.216 181 G HA3 -0.241 3.722 3.960 0.005 0.000 0.216 181 G C 1.578 176.721 174.900 0.405 0.000 1.162 181 G CA 0.268 45.492 45.100 0.208 0.000 0.777 181 G HN 0.316 nan 8.290 nan 0.000 0.539 182 W N 1.147 122.612 121.300 0.275 0.000 2.388 182 W HA -0.080 4.583 4.660 0.005 0.000 0.294 182 W C 2.319 179.056 176.519 0.362 0.000 1.212 182 W CA 1.042 58.582 57.345 0.326 0.000 1.271 182 W CB 0.026 29.572 29.460 0.144 0.000 1.126 182 W HN 0.304 nan 8.180 nan 0.000 0.535 183 Q N 0.726 120.649 119.800 0.205 0.000 2.030 183 Q HA -0.294 4.049 4.340 0.005 0.000 0.204 183 Q C 2.321 178.311 176.000 -0.017 0.000 0.986 183 Q CA 2.256 58.094 55.803 0.058 0.000 0.843 183 Q CB -0.509 28.339 28.738 0.183 0.000 0.904 183 Q HN 0.230 nan 8.270 nan 0.000 0.420 184 K N -0.163 120.270 120.400 0.055 0.000 2.097 184 K HA -0.213 4.109 4.320 0.005 0.000 0.206 184 K C 2.055 178.702 176.600 0.080 0.000 1.049 184 K CA 1.152 57.438 56.287 -0.001 0.000 0.933 184 K CB -0.179 32.195 32.500 -0.210 0.000 0.717 184 K HN 0.183 nan 8.250 nan 0.000 0.442 185 Y N 0.764 121.146 120.300 0.136 0.000 2.145 185 Y HA -0.235 4.318 4.550 0.005 0.000 0.286 185 Y C 2.010 178.056 175.900 0.244 0.000 1.145 185 Y CA 1.863 60.182 58.100 0.365 0.000 1.148 185 Y CB -0.422 38.404 38.460 0.610 0.000 0.981 185 Y HN 0.149 nan 8.280 nan 0.000 0.507 186 A N 0.195 123.075 122.820 0.100 0.000 1.898 186 A HA -0.176 4.146 4.320 0.005 0.000 0.216 186 A C 2.037 179.506 177.584 -0.192 0.000 1.181 186 A CA 1.801 53.734 52.037 -0.173 0.000 0.620 186 A CB -0.716 17.801 19.000 -0.806 0.000 0.819 186 A HN 0.634 nan 8.150 nan 0.000 0.442 187 E N -0.889 119.154 120.200 -0.262 0.000 2.204 187 E HA -0.101 4.252 4.350 0.005 0.000 0.194 187 E C 1.804 178.276 176.600 -0.212 0.000 0.989 187 E CA 1.450 57.710 56.400 -0.234 0.000 0.824 187 E CB -0.142 29.443 29.700 -0.191 0.000 0.756 187 E HN 0.621 nan 8.360 nan 0.000 0.477 188 T N -0.467 113.924 114.554 -0.271 0.000 2.901 188 T HA -0.028 4.325 4.350 0.005 0.000 0.252 188 T C 1.146 175.461 174.700 -0.642 0.000 1.035 188 T CA 0.758 62.565 62.100 -0.488 0.000 1.142 188 T CB -0.099 68.342 68.868 -0.713 0.000 0.869 188 T HN 0.178 nan 8.240 nan 0.000 0.442 189 Y N -0.946 119.147 120.300 -0.344 0.000 2.509 189 Y HA 0.313 4.866 4.550 0.005 0.000 0.270 189 Y C 0.260 175.726 175.900 -0.723 0.000 1.103 189 Y CA -0.275 57.489 58.100 -0.560 0.000 1.278 189 Y CB 0.363 38.343 38.460 -0.799 0.000 1.087 189 Y HN 0.194 nan 8.280 nan 0.000 0.542 190 Y N 0.119 120.431 120.300 0.019 0.000 2.555 190 Y HA 0.297 4.850 4.550 0.005 0.000 0.317 190 Y C -1.903 173.997 175.900 0.001 0.000 0.928 190 Y CA -2.720 55.420 58.100 0.067 0.000 1.116 190 Y CB 0.434 39.004 38.460 0.184 0.000 1.169 190 Y HN -0.069 nan 8.280 nan 0.000 0.627 191 P HA -0.234 nan 4.420 nan 0.000 0.218 191 P C 1.140 178.453 177.300 0.021 0.000 1.148 191 P CA 1.697 64.776 63.100 -0.035 0.000 0.822 191 P CB 0.439 32.095 31.700 -0.073 0.000 0.784 192 E N 0.665 120.915 120.200 0.084 0.000 2.338 192 E HA -0.114 4.239 4.350 0.005 0.000 0.197 192 E C 1.842 178.542 176.600 0.166 0.000 1.007 192 E CA 0.771 57.234 56.400 0.106 0.000 0.849 192 E CB -1.033 28.741 29.700 0.122 0.000 0.774 192 E HN 0.344 nan 8.360 nan 0.000 0.506 193 L N 0.662 122.030 121.223 0.241 0.000 2.592 193 L HA 0.137 4.480 4.340 0.005 0.000 0.227 193 L C 2.325 179.367 176.870 0.286 0.000 1.127 193 L CA -0.128 54.925 54.840 0.356 0.000 0.884 193 L CB -0.226 42.115 42.059 0.470 0.000 1.065 193 L HN 0.029 nan 8.230 nan 0.000 0.457 194 L N 0.476 121.751 121.223 0.087 0.000 2.129 194 L HA -0.180 4.163 4.340 0.005 0.000 0.212 194 L C -0.302 176.580 176.870 0.020 0.000 1.087 194 L CA 1.387 56.188 54.840 -0.065 0.000 0.757 194 L CB -1.617 40.306 42.059 -0.228 0.000 0.896 194 L HN 0.250 nan 8.230 nan 0.000 0.434 195 P HA -0.135 nan 4.420 nan 0.000 0.225 195 P C 1.282 178.494 177.300 -0.147 0.000 1.148 195 P CA 1.177 64.225 63.100 -0.086 0.000 0.779 195 P CB -0.079 31.532 31.700 -0.148 0.000 0.780 196 H N -2.488 116.507 119.070 -0.125 0.000 2.470 196 H HA 0.054 4.613 4.556 0.005 0.000 0.289 196 H C 0.660 175.897 175.328 -0.151 0.000 1.033 196 H CA 0.313 56.145 56.048 -0.359 0.000 1.331 196 H CB -0.367 28.709 29.762 -1.144 0.000 1.414 196 H HN 0.138 nan 8.280 nan 0.000 0.545 197 F N 1.754 121.689 119.950 -0.026 0.000 2.602 197 F HA -0.067 4.463 4.527 0.005 0.000 0.367 197 F C 1.335 177.198 175.800 0.105 0.000 1.126 197 F CA 0.129 58.213 58.000 0.140 0.000 1.321 197 F CB 0.484 39.544 39.000 0.099 0.000 1.094 197 F HN -0.119 nan 8.300 nan 0.000 0.594 198 S N 1.361 117.193 115.700 0.220 0.000 2.572 198 S HA 0.060 4.533 4.470 0.005 0.000 0.279 198 S C 1.226 175.944 174.600 0.196 0.000 1.341 198 S CA -0.073 58.224 58.200 0.162 0.000 1.043 198 S CB 0.591 63.880 63.200 0.148 0.000 0.887 198 S HN 0.811 nan 8.310 nan 0.000 0.516 199 T N 1.333 115.966 114.554 0.133 0.000 3.148 199 T HA 0.133 4.486 4.350 0.005 0.000 0.253 199 T C 0.806 175.572 174.700 0.111 0.000 1.134 199 T CA -0.183 61.987 62.100 0.117 0.000 1.051 199 T CB -0.968 67.943 68.868 0.072 0.000 0.959 199 T HN 0.513 nan 8.240 nan 0.000 0.525 200 C N 2.610 121.980 119.300 0.117 0.000 2.652 200 C HA 0.382 4.845 4.460 0.005 0.000 0.412 200 C C 1.089 176.153 174.990 0.123 0.000 1.294 200 C CA -0.937 58.143 59.018 0.104 0.000 2.127 200 C CB 0.042 27.845 27.740 0.105 0.000 2.691 200 C HN 0.532 nan 8.230 nan 0.000 0.615 201 K N 1.441 121.901 120.400 0.099 0.000 2.120 201 K HA 0.311 4.634 4.320 0.005 0.000 0.245 201 K C 0.620 177.291 176.600 0.118 0.000 1.024 201 K CA -0.125 56.224 56.287 0.104 0.000 0.906 201 K CB 0.562 33.106 32.500 0.074 0.000 1.051 201 K HN 0.874 nan 8.250 nan 0.000 0.491 202 S N 0.513 116.290 115.700 0.129 0.000 2.608 202 S HA 0.088 4.561 4.470 0.005 0.000 0.261 202 S C -1.949 172.718 174.600 0.112 0.000 1.314 202 S CA -1.102 57.185 58.200 0.145 0.000 0.992 202 S CB 0.752 64.041 63.200 0.148 0.000 0.935 202 S HN 0.309 nan 8.310 nan 0.000 0.564 203 P HA -0.097 nan 4.420 nan 0.000 0.216 203 P C 1.488 178.813 177.300 0.042 0.000 1.153 203 P CA 0.628 63.756 63.100 0.047 0.000 0.858 203 P CB -0.057 31.647 31.700 0.007 0.000 0.789 204 I N -0.461 120.144 120.570 0.059 0.000 2.315 204 I HA -0.074 4.099 4.170 0.005 0.000 0.248 204 I C 2.064 178.205 176.117 0.040 0.000 1.117 204 I CA 1.554 62.881 61.300 0.044 0.000 1.404 204 I CB -1.264 36.758 38.000 0.037 0.000 1.071 204 I HN -0.126 nan 8.210 nan 0.000 0.419 205 G N 0.069 108.900 108.800 0.050 0.000 2.422 205 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 205 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 205 G C 1.645 176.568 174.900 0.038 0.000 1.146 205 G CA 0.888 46.015 45.100 0.044 0.000 0.769 205 G HN 0.380 nan 8.290 nan 0.000 0.547 206 M N 0.243 119.864 119.600 0.036 0.000 2.175 206 M HA -0.022 4.461 4.480 0.005 0.000 0.264 206 M C 2.411 178.729 176.300 0.030 0.000 1.063 206 M CA 0.912 56.224 55.300 0.021 0.000 1.119 206 M CB -0.356 32.242 32.600 -0.002 0.000 1.377 206 M HN 0.164 nan 8.290 nan 0.000 0.415 207 N N 0.872 119.600 118.700 0.047 0.000 2.058 207 N HA -0.104 4.639 4.740 0.005 0.000 0.191 207 N C 1.766 177.327 175.510 0.084 0.000 1.037 207 N CA 1.905 55.003 53.050 0.079 0.000 0.848 207 N CB -0.581 37.961 38.487 0.092 0.000 1.021 207 N HN 0.340 nan 8.380 nan 0.000 0.422 208 G N 0.060 108.897 108.800 0.061 0.000 2.440 208 G HA2 -0.202 3.761 3.960 0.005 0.000 0.218 208 G HA3 -0.202 3.761 3.960 0.005 0.000 0.218 208 G C 1.629 176.568 174.900 0.064 0.000 1.154 208 G CA 1.396 46.530 45.100 0.056 0.000 0.767 208 G HN 0.524 nan 8.290 nan 0.000 0.552 209 A N 0.450 123.299 122.820 0.048 0.000 1.902 209 A HA 0.127 4.449 4.320 0.005 0.000 0.217 209 A C 2.447 180.060 177.584 0.049 0.000 1.181 209 A CA 1.270 53.333 52.037 0.044 0.000 0.623 209 A CB -0.403 18.614 19.000 0.029 0.000 0.818 209 A HN 0.352 nan 8.150 nan 0.000 0.443 210 L N -0.847 120.400 121.223 0.040 0.000 2.093 210 L HA -0.156 4.187 4.340 0.005 0.000 0.208 210 L C 3.072 179.959 176.870 0.028 0.000 1.085 210 L CA 0.867 55.726 54.840 0.031 0.000 0.755 210 L CB -0.502 41.562 42.059 0.008 0.000 0.904 210 L HN 0.446 nan 8.230 nan 0.000 0.435 211 A N 0.266 123.131 122.820 0.074 0.000 1.902 211 A HA -0.194 4.129 4.320 0.005 0.000 0.217 211 A C 2.128 179.849 177.584 0.229 0.000 1.181 211 A CA 1.518 53.672 52.037 0.195 0.000 0.623 211 A CB -0.260 18.980 19.000 0.399 0.000 0.818 211 A HN 0.348 nan 8.150 nan 0.000 0.443 212 K N -0.634 119.863 120.400 0.161 0.000 2.417 212 K HA 0.052 4.375 4.320 0.005 0.000 0.196 212 K C 1.244 177.907 176.600 0.105 0.000 1.023 212 K CA 0.984 57.360 56.287 0.148 0.000 1.122 212 K CB 0.173 32.744 32.500 0.118 0.000 0.850 212 K HN 0.760 nan 8.250 nan 0.000 0.521 213 T N -2.796 111.807 114.554 0.082 0.000 3.447 213 T HA -0.056 4.297 4.350 0.005 0.000 0.218 213 T C 1.648 176.385 174.700 0.062 0.000 0.972 213 T CA -0.278 61.863 62.100 0.068 0.000 1.264 213 T CB -0.814 68.092 68.868 0.062 0.000 1.284 213 T HN 0.071 nan 8.240 nan 0.000 0.361 214 Y N 2.646 122.886 120.300 -0.100 0.000 2.097 214 Y HA 0.108 4.661 4.550 0.004 0.000 0.282 214 Y C 2.638 178.387 175.900 -0.253 0.000 1.152 214 Y CA 1.894 59.895 58.100 -0.165 0.000 1.136 214 Y CB -1.007 37.339 38.460 -0.192 0.000 0.975 214 Y HN 0.387 nan 8.280 nan 0.000 0.498 215 G N -0.182 108.392 108.800 -0.376 0.000 2.433 215 G HA2 -0.282 3.681 3.960 0.005 0.000 0.216 215 G HA3 -0.282 3.681 3.960 0.005 0.000 0.216 215 G C 1.857 176.625 174.900 -0.220 0.000 1.186 215 G CA 1.295 45.962 45.100 -0.721 0.000 0.779 215 G HN 0.639 nan 8.290 nan 0.000 0.543 216 A N 0.553 123.398 122.820 0.041 0.000 1.908 216 A HA -0.077 4.245 4.320 0.005 0.000 0.218 216 A C 2.171 179.731 177.584 -0.040 0.000 1.181 216 A CA 2.141 54.258 52.037 0.132 0.000 0.627 216 A CB -0.492 18.627 19.000 0.199 0.000 0.818 216 A HN 0.513 nan 8.150 nan 0.000 0.445 217 E N -0.649 119.497 120.200 -0.090 0.000 2.051 217 E HA -0.205 4.148 4.350 0.005 0.000 0.192 217 E C 2.228 178.711 176.600 -0.195 0.000 0.991 217 E CA 0.868 57.203 56.400 -0.108 0.000 0.799 217 E CB -0.075 29.578 29.700 -0.079 0.000 0.748 217 E HN 0.387 nan 8.360 nan 0.000 0.449 218 R N -0.221 120.077 120.500 -0.337 0.000 2.120 218 R HA -0.070 4.273 4.340 0.005 0.000 0.234 218 R C 1.953 178.067 176.300 -0.311 0.000 1.123 218 R CA 0.924 56.803 56.100 -0.368 0.000 0.975 218 R CB -0.217 29.724 30.300 -0.597 0.000 0.866 218 R HN 0.358 nan 8.270 nan 0.000 0.446 219 M N 0.302 119.668 119.600 -0.390 0.000 2.502 219 M HA 0.089 4.572 4.480 0.005 0.000 0.243 219 M C 0.201 176.217 176.300 -0.473 0.000 1.130 219 M CA 0.323 55.291 55.300 -0.553 0.000 1.055 219 M CB -0.253 31.627 32.600 -1.200 0.000 1.457 219 M HN 0.026 nan 8.290 nan 0.000 0.488 220 K N 0.076 120.324 120.400 -0.253 0.000 3.129 220 K HA -0.195 4.128 4.320 0.005 0.000 0.273 220 K C -1.126 175.515 176.600 0.068 0.000 1.123 220 K CA 0.481 56.722 56.287 -0.077 0.000 0.800 220 K CB -1.925 30.550 32.500 -0.043 0.000 1.238 220 K HN 0.176 nan 8.250 nan 0.000 0.492 221 Y N 0.795 121.128 120.300 0.054 0.000 2.354 221 Y HA 0.223 4.777 4.550 0.005 0.000 0.322 221 Y C 0.905 176.838 175.900 0.054 0.000 1.253 221 Y CA -1.943 56.195 58.100 0.064 0.000 1.272 221 Y CB 0.582 39.101 38.460 0.099 0.000 1.255 221 Y HN 0.017 nan 8.280 nan 0.000 0.500 222 D N 2.754 123.287 120.400 0.221 0.000 2.317 222 D HA 0.170 4.813 4.640 0.005 0.000 0.252 222 D C -1.988 174.397 176.300 0.141 0.000 1.174 222 D CA -2.185 51.894 54.000 0.132 0.000 0.866 222 D CB 1.439 42.289 40.800 0.083 0.000 1.127 222 D HN 0.166 nan 8.370 nan 0.000 0.467 223 P HA -0.162 nan 4.420 nan 0.000 0.217 223 P C 0.776 178.141 177.300 0.108 0.000 1.148 223 P CA 1.481 64.661 63.100 0.132 0.000 0.828 223 P CB 0.209 31.971 31.700 0.103 0.000 0.783 224 K N -0.806 119.645 120.400 0.085 0.000 2.283 224 K HA -0.100 4.223 4.320 0.005 0.000 0.202 224 K C 1.663 178.304 176.600 0.068 0.000 1.048 224 K CA 0.847 57.178 56.287 0.073 0.000 0.948 224 K CB -0.186 32.348 32.500 0.057 0.000 0.742 224 K HN 0.189 nan 8.250 nan 0.000 0.458 225 Q N 0.292 120.124 119.800 0.053 0.000 2.360 225 Q HA 0.086 4.428 4.340 0.005 0.000 0.202 225 Q C -0.200 175.805 176.000 0.009 0.000 0.915 225 Q CA 0.234 56.046 55.803 0.014 0.000 0.943 225 Q CB 0.617 29.336 28.738 -0.031 0.000 1.064 225 Q HN 0.030 nan 8.270 nan 0.000 0.511 226 V N 1.957 121.911 119.914 0.068 0.000 2.408 226 V HA 0.093 4.216 4.120 0.005 0.000 0.267 226 V C -0.638 175.551 176.094 0.159 0.000 1.047 226 V CA -0.575 61.782 62.300 0.095 0.000 0.937 226 V CB 0.262 32.189 31.823 0.174 0.000 0.999 226 V HN 0.136 nan 8.190 nan 0.000 0.472 227 Y N 4.907 125.214 120.300 0.011 0.000 2.369 227 Y HA 0.486 5.038 4.550 0.004 0.000 0.337 227 Y C 0.716 176.652 175.900 0.060 0.000 0.961 227 Y CA -0.898 57.221 58.100 0.031 0.000 1.186 227 Y CB 1.227 39.693 38.460 0.010 0.000 1.139 227 Y HN 0.755 nan 8.280 nan 0.000 0.494 228 T N 3.377 117.778 114.554 -0.255 0.000 2.743 228 T HA 0.545 4.898 4.350 0.005 0.000 0.293 228 T C -0.665 173.832 174.700 -0.339 0.000 0.945 228 T CA -0.704 61.286 62.100 -0.183 0.000 1.030 228 T CB 0.836 69.656 68.868 -0.081 0.000 0.912 228 T HN 0.356 nan 8.240 nan 0.000 0.483 229 V N 3.675 123.498 119.914 -0.152 0.000 2.304 229 V HA 0.415 4.538 4.120 0.005 0.000 0.278 229 V C 0.653 176.675 176.094 -0.119 0.000 1.018 229 V CA -0.908 61.312 62.300 -0.132 0.000 0.814 229 V CB 0.929 32.840 31.823 0.146 0.000 1.021 229 V HN 1.091 nan 8.190 nan 0.000 0.440 230 S N 6.056 121.663 115.700 -0.156 0.000 2.549 230 S HA 0.566 5.039 4.470 0.005 0.000 0.279 230 S C -0.418 174.133 174.600 -0.081 0.000 1.321 230 S CA -0.192 57.944 58.200 -0.106 0.000 1.054 230 S CB 0.115 63.243 63.200 -0.119 0.000 0.899 230 S HN 0.549 nan 8.310 nan 0.000 0.497 231 I N 5.785 126.323 120.570 -0.054 0.000 2.439 231 I HA 0.375 4.548 4.170 0.005 0.000 0.283 231 I C -0.259 175.861 176.117 0.006 0.000 1.023 231 I CA -0.351 60.933 61.300 -0.026 0.000 1.100 231 I CB 1.448 39.413 38.000 -0.059 0.000 1.238 231 I HN 0.463 nan 8.210 nan 0.000 0.445 232 M N 7.590 127.209 119.600 0.032 0.000 2.690 232 M HA 0.444 4.927 4.480 0.005 0.000 0.302 232 M C -2.367 173.976 176.300 0.072 0.000 1.234 232 M CA -1.857 53.476 55.300 0.054 0.000 0.853 232 M CB 2.403 35.036 32.600 0.054 0.000 1.748 232 M HN 0.166 nan 8.290 nan 0.000 0.469 233 P HA 0.177 nan 4.420 nan 0.000 0.249 233 P C -0.322 177.026 177.300 0.079 0.000 1.583 233 P CA 0.149 63.297 63.100 0.080 0.000 0.988 233 P CB 0.057 31.809 31.700 0.086 0.000 1.530 234 C N -0.307 119.044 119.300 0.085 0.000 2.880 234 C HA 0.438 4.901 4.460 0.005 0.000 0.320 234 C C 1.620 176.666 174.990 0.093 0.000 1.176 234 C CA -0.638 58.430 59.018 0.083 0.000 1.390 234 C CB 0.449 28.237 27.740 0.081 0.000 1.846 234 C HN 0.126 nan 8.230 nan 0.000 0.478 235 I N 3.312 123.933 120.570 0.085 0.000 2.585 235 I HA 0.061 4.234 4.170 0.005 0.000 0.254 235 I C 2.497 178.618 176.117 0.006 0.000 1.129 235 I CA 1.328 62.688 61.300 0.100 0.000 1.455 235 I CB -0.318 37.747 38.000 0.110 0.000 1.111 235 I HN 0.852 nan 8.210 nan 0.000 0.433 236 A N 0.813 123.621 122.820 -0.019 0.000 2.070 236 A HA -0.176 4.147 4.320 0.005 0.000 0.220 236 A C 2.168 179.741 177.584 -0.019 0.000 1.159 236 A CA 1.326 53.313 52.037 -0.083 0.000 0.656 236 A CB -0.315 18.669 19.000 -0.025 0.000 0.800 236 A HN 0.183 nan 8.150 nan 0.000 0.453 237 K N 0.279 120.697 120.400 0.029 0.000 2.280 237 K HA -0.091 4.232 4.320 0.005 0.000 0.202 237 K C 1.684 178.298 176.600 0.023 0.000 1.047 237 K CA 1.216 57.531 56.287 0.046 0.000 0.942 237 K CB -0.201 32.327 32.500 0.048 0.000 0.739 237 K HN 0.583 nan 8.250 nan 0.000 0.457 238 K N -0.330 120.083 120.400 0.022 0.000 2.057 238 K HA -0.163 4.160 4.320 0.005 0.000 0.206 238 K C 2.138 178.796 176.600 0.096 0.000 1.050 238 K CA 1.199 57.565 56.287 0.131 0.000 0.935 238 K CB -0.276 32.474 32.500 0.417 0.000 0.715 238 K HN 0.114 nan 8.250 nan 0.000 0.439 239 Y N 2.183 122.217 120.300 -0.444 0.000 2.145 239 Y HA -0.225 4.329 4.550 0.006 0.000 0.286 239 Y C 2.293 178.165 175.900 -0.047 0.000 1.145 239 Y CA 1.694 59.579 58.100 -0.359 0.000 1.148 239 Y CB -0.090 38.042 38.460 -0.546 0.000 0.981 239 Y HN 0.096 nan 8.280 nan 0.000 0.507 240 E N -0.380 119.927 120.200 0.178 0.000 2.077 240 E HA -0.164 4.189 4.350 0.005 0.000 0.193 240 E C 2.382 178.993 176.600 0.019 0.000 0.989 240 E CA 1.143 57.613 56.400 0.118 0.000 0.800 240 E CB -0.650 29.138 29.700 0.147 0.000 0.746 240 E HN 0.636 nan 8.360 nan 0.000 0.452 241 G N 0.792 109.594 108.800 0.005 0.000 2.462 241 G HA2 -0.215 3.747 3.960 0.005 0.000 0.220 241 G HA3 -0.215 3.747 3.960 0.005 0.000 0.220 241 G C 1.440 176.342 174.900 0.003 0.000 1.121 241 G CA 0.509 45.589 45.100 -0.033 0.000 0.758 241 G HN 0.224 nan 8.290 nan 0.000 0.559 242 L N -0.122 121.127 121.223 0.042 0.000 2.558 242 L HA 0.202 4.545 4.340 0.005 0.000 0.225 242 L C 1.162 178.013 176.870 -0.031 0.000 1.128 242 L CA -0.361 54.520 54.840 0.068 0.000 0.868 242 L CB 0.043 42.213 42.059 0.184 0.000 1.006 242 L HN 0.050 nan 8.230 nan 0.000 0.454 243 R N 1.031 121.471 120.500 -0.099 0.000 2.486 243 R HA -0.069 4.274 4.340 0.005 0.000 0.303 243 R C -1.400 174.876 176.300 -0.041 0.000 0.958 243 R CA -0.967 55.065 56.100 -0.113 0.000 1.077 243 R CB -0.029 30.223 30.300 -0.081 0.000 0.921 243 R HN -0.079 nan 8.270 nan 0.000 0.406 244 P HA -0.277 nan 4.420 nan 0.000 0.216 244 P C 0.981 178.282 177.300 0.001 0.000 1.154 244 P CA 1.355 64.451 63.100 -0.008 0.000 0.865 244 P CB 0.122 31.816 31.700 -0.010 0.000 0.789 245 E N 0.181 120.380 120.200 -0.002 0.000 2.409 245 E HA -0.119 4.234 4.350 0.005 0.000 0.198 245 E C 0.565 177.173 176.600 0.014 0.000 1.024 245 E CA 0.589 56.992 56.400 0.006 0.000 0.861 245 E CB -0.895 28.808 29.700 0.006 0.000 0.788 245 E HN 0.318 nan 8.360 nan 0.000 0.521 246 L N 2.336 123.566 121.223 0.013 0.000 2.391 246 L HA 0.212 4.555 4.340 0.005 0.000 0.249 246 L C 0.690 177.572 176.870 0.020 0.000 1.308 246 L CA 0.073 54.924 54.840 0.018 0.000 1.209 246 L CB -0.375 41.694 42.059 0.016 0.000 1.401 246 L HN 0.133 nan 8.230 nan 0.000 0.416 247 K N -1.963 118.450 120.400 0.023 0.000 2.932 247 K HA 0.207 4.530 4.320 0.005 0.000 0.194 247 K C 0.535 177.152 176.600 0.028 0.000 1.132 247 K CA -0.247 56.056 56.287 0.027 0.000 1.071 247 K CB 0.386 32.902 32.500 0.027 0.000 0.727 247 K HN 0.016 nan 8.250 nan 0.000 0.441 248 S N 1.015 116.731 115.700 0.027 0.000 2.442 248 S HA -0.155 4.318 4.470 0.005 0.000 0.236 248 S C 1.793 176.410 174.600 0.030 0.000 1.007 248 S CA 1.616 59.831 58.200 0.026 0.000 0.965 248 S CB -0.107 63.108 63.200 0.024 0.000 0.773 248 S HN 0.639 nan 8.310 nan 0.000 0.504 249 S N 0.443 116.165 115.700 0.036 0.000 2.561 249 S HA 0.324 4.797 4.470 0.005 0.000 0.225 249 S C 1.528 176.154 174.600 0.042 0.000 0.977 249 S CA 0.703 58.929 58.200 0.043 0.000 0.926 249 S CB -0.047 63.185 63.200 0.053 0.000 0.769 249 S HN 0.734 nan 8.310 nan 0.000 0.533 250 G N 0.965 109.787 108.800 0.038 0.000 2.184 250 G HA2 -0.151 3.812 3.960 0.005 0.000 0.206 250 G HA3 -0.151 3.812 3.960 0.005 0.000 0.206 250 G C -0.085 174.839 174.900 0.040 0.000 0.995 250 G CA 0.068 45.190 45.100 0.037 0.000 0.651 250 G HN 0.868 nan 8.290 nan 0.000 0.511 251 M N -1.954 117.672 119.600 0.044 0.000 3.008 251 M HA 0.742 5.225 4.480 0.005 0.000 0.271 251 M C -0.862 175.464 176.300 0.044 0.000 1.265 251 M CA -1.194 54.135 55.300 0.047 0.000 0.817 251 M CB 0.724 33.358 32.600 0.056 0.000 1.638 251 M HN -0.131 nan 8.290 nan 0.000 0.479 252 R N 2.098 122.626 120.500 0.047 0.000 2.504 252 R HA 0.056 4.399 4.340 0.005 0.000 0.291 252 R C 0.107 176.422 176.300 0.025 0.000 0.974 252 R CA 0.227 56.350 56.100 0.038 0.000 1.077 252 R CB -0.383 29.945 30.300 0.047 0.000 0.926 252 R HN 0.646 nan 8.270 nan 0.000 0.407 253 D N 1.455 121.866 120.400 0.017 0.000 2.194 253 D HA -0.002 4.641 4.640 0.005 0.000 0.204 253 D C 0.476 176.767 176.300 -0.015 0.000 0.964 253 D CA 1.186 55.195 54.000 0.015 0.000 0.846 253 D CB 0.406 41.218 40.800 0.021 0.000 0.962 253 D HN 0.259 nan 8.370 nan 0.000 0.490 254 I N 1.747 122.287 120.570 -0.048 0.000 2.420 254 I HA 0.087 4.260 4.170 0.005 0.000 0.282 254 I C 0.517 176.526 176.117 -0.181 0.000 1.019 254 I CA -0.399 60.828 61.300 -0.120 0.000 1.130 254 I CB 1.885 39.815 38.000 -0.117 0.000 1.262 254 I HN -0.258 nan 8.210 nan 0.000 0.454 255 D N 4.484 124.714 120.400 -0.283 0.000 2.162 255 D HA 0.112 4.755 4.640 0.005 0.000 0.203 255 D C 0.807 176.824 176.300 -0.473 0.000 0.967 255 D CA 0.975 54.781 54.000 -0.325 0.000 0.840 255 D CB 0.985 41.456 40.800 -0.549 0.000 0.972 255 D HN 0.590 nan 8.370 nan 0.000 0.482 256 A N -0.487 121.903 122.820 -0.718 0.000 2.556 256 A HA 0.637 4.960 4.320 0.005 0.000 0.294 256 A C -0.942 176.123 177.584 -0.864 0.000 1.091 256 A CA -0.461 50.901 52.037 -1.125 0.000 0.704 256 A CB 2.067 20.747 19.000 -0.535 0.000 1.300 256 A HN -0.082 nan 8.150 nan 0.000 0.406 257 T N 1.514 115.457 114.554 -1.018 0.000 2.928 257 T HA 0.582 4.935 4.350 0.005 0.000 0.296 257 T C -0.917 173.737 174.700 -0.077 0.000 1.000 257 T CA -0.169 61.670 62.100 -0.434 0.000 0.989 257 T CB 0.648 69.287 68.868 -0.382 0.000 1.005 257 T HN 0.495 nan 8.240 nan 0.000 0.442 258 L N 2.891 124.126 121.223 0.021 0.000 2.342 258 L HA 0.654 4.997 4.340 0.005 0.000 0.271 258 L C 1.028 177.963 176.870 0.109 0.000 1.008 258 L CA -1.069 53.845 54.840 0.123 0.000 0.818 258 L CB 2.197 44.328 42.059 0.119 0.000 1.296 258 L HN 0.719 nan 8.230 nan 0.000 0.427 259 T N -2.853 111.789 114.554 0.146 0.000 2.847 259 T HA 0.147 4.500 4.350 0.005 0.000 0.279 259 T C 1.072 175.829 174.700 0.095 0.000 0.984 259 T CA -0.476 61.706 62.100 0.136 0.000 0.988 259 T CB 1.201 70.189 68.868 0.200 0.000 1.040 259 T HN 0.598 nan 8.240 nan 0.000 0.528 260 T N 0.478 115.081 114.554 0.082 0.000 2.788 260 T HA -0.088 4.265 4.350 0.005 0.000 0.268 260 T C 2.140 176.872 174.700 0.053 0.000 1.044 260 T CA 1.167 63.302 62.100 0.058 0.000 1.139 260 T CB -0.248 68.652 68.868 0.052 0.000 0.867 260 T HN 0.531 nan 8.240 nan 0.000 0.454 261 R N 0.893 121.436 120.500 0.072 0.000 2.081 261 R HA -0.085 4.258 4.340 0.005 0.000 0.235 261 R C 2.526 178.843 176.300 0.027 0.000 1.131 261 R CA 1.478 57.615 56.100 0.061 0.000 0.960 261 R CB -0.202 30.183 30.300 0.141 0.000 0.856 261 R HN 0.550 nan 8.270 nan 0.000 0.436 262 E N 0.477 120.674 120.200 -0.005 0.000 2.106 262 E HA -0.176 4.176 4.350 0.005 0.000 0.192 262 E C 1.898 178.559 176.600 0.102 0.000 0.984 262 E CA 0.706 57.079 56.400 -0.046 0.000 0.806 262 E CB -0.059 29.584 29.700 -0.094 0.000 0.750 262 E HN 0.092 nan 8.360 nan 0.000 0.458 263 L N 1.078 122.359 121.223 0.096 0.000 2.046 263 L HA -0.108 4.235 4.340 0.005 0.000 0.208 263 L C 2.200 179.146 176.870 0.126 0.000 1.077 263 L CA 1.987 56.896 54.840 0.115 0.000 0.747 263 L CB -0.684 41.420 42.059 0.074 0.000 0.896 263 L HN 0.041 nan 8.230 nan 0.000 0.432 264 A N -1.188 121.689 122.820 0.095 0.000 1.883 264 A HA -0.318 4.004 4.320 0.005 0.000 0.217 264 A C 2.333 179.981 177.584 0.106 0.000 1.186 264 A CA 1.979 54.069 52.037 0.090 0.000 0.624 264 A CB -1.339 17.602 19.000 -0.099 0.000 0.822 264 A HN 0.666 nan 8.150 nan 0.000 0.444 265 Y N 0.215 120.497 120.300 -0.029 0.000 2.128 265 Y HA -0.267 4.286 4.550 0.004 0.000 0.284 265 Y C 2.344 178.258 175.900 0.023 0.000 1.154 265 Y CA 2.387 60.470 58.100 -0.028 0.000 1.149 265 Y CB -0.349 38.068 38.460 -0.071 0.000 0.976 265 Y HN 0.298 nan 8.280 nan 0.000 0.505 266 M N -0.539 119.121 119.600 0.100 0.000 2.159 266 M HA -0.193 4.290 4.480 0.005 0.000 0.263 266 M C 2.141 178.443 176.300 0.004 0.000 1.063 266 M CA 1.733 57.047 55.300 0.023 0.000 1.110 266 M CB -0.384 32.307 32.600 0.152 0.000 1.374 266 M HN 0.316 nan 8.290 nan 0.000 0.411 267 I N 0.183 120.806 120.570 0.088 0.000 2.226 267 I HA -0.300 3.873 4.170 0.005 0.000 0.245 267 I C 2.305 178.484 176.117 0.104 0.000 1.100 267 I CA 1.442 62.815 61.300 0.123 0.000 1.374 267 I CB -0.359 37.757 38.000 0.193 0.000 1.057 267 I HN 0.271 nan 8.210 nan 0.000 0.413 268 K N 0.514 120.972 120.400 0.096 0.000 2.057 268 K HA -0.138 4.185 4.320 0.005 0.000 0.206 268 K C 2.182 178.730 176.600 -0.086 0.000 1.050 268 K CA 0.961 57.273 56.287 0.043 0.000 0.935 268 K CB -0.078 32.410 32.500 -0.020 0.000 0.715 268 K HN 0.123 nan 8.250 nan 0.000 0.439 269 K N 0.577 120.832 120.400 -0.241 0.000 2.097 269 K HA -0.076 4.247 4.320 0.005 0.000 0.206 269 K C 1.926 178.454 176.600 -0.121 0.000 1.049 269 K CA 1.194 57.324 56.287 -0.261 0.000 0.933 269 K CB -0.098 32.140 32.500 -0.437 0.000 0.717 269 K HN 0.126 nan 8.250 nan 0.000 0.442 270 A N 0.140 122.914 122.820 -0.075 0.000 2.235 270 A HA 0.143 4.466 4.320 0.005 0.000 0.208 270 A C 1.266 178.840 177.584 -0.016 0.000 1.172 270 A CA 1.047 53.063 52.037 -0.035 0.000 0.786 270 A CB -0.353 18.640 19.000 -0.013 0.000 0.804 270 A HN 0.404 nan 8.150 nan 0.000 0.479 271 G N -0.674 108.122 108.800 -0.008 0.000 2.160 271 G HA2 -0.246 3.716 3.960 0.005 0.000 0.251 271 G HA3 -0.246 3.716 3.960 0.005 0.000 0.251 271 G C 0.062 174.978 174.900 0.027 0.000 1.008 271 G CA 0.367 45.473 45.100 0.011 0.000 0.724 271 G HN 0.511 nan 8.290 nan 0.000 0.514 272 I N 0.765 121.359 120.570 0.040 0.000 2.416 272 I HA 0.159 4.331 4.170 0.005 0.000 0.288 272 I C 0.381 176.523 176.117 0.042 0.000 1.051 272 I CA -0.391 60.928 61.300 0.032 0.000 1.375 272 I CB 0.981 39.003 38.000 0.036 0.000 1.407 272 I HN 0.004 nan 8.210 nan 0.000 0.516 273 D N 6.467 126.875 120.400 0.013 0.000 2.551 273 D HA -0.019 4.624 4.640 0.005 0.000 0.223 273 D C 0.914 177.181 176.300 -0.054 0.000 1.144 273 D CA -0.029 53.980 54.000 0.014 0.000 1.025 273 D CB 0.028 40.831 40.800 0.005 0.000 1.085 273 D HN 0.398 nan 8.370 nan 0.000 0.506 274 F N 3.071 122.824 119.950 -0.328 0.000 2.063 274 F HA -0.302 4.228 4.527 0.005 0.000 0.298 274 F C 2.123 177.730 175.800 -0.321 0.000 1.109 274 F CA 2.108 59.792 58.000 -0.526 0.000 1.212 274 F CB -0.108 38.045 39.000 -1.412 0.000 0.973 274 F HN 0.377 nan 8.300 nan 0.000 0.480 275 A N -0.614 122.152 122.820 -0.090 0.000 2.019 275 A HA -0.160 4.162 4.320 0.005 0.000 0.219 275 A C 1.880 179.387 177.584 -0.128 0.000 1.164 275 A CA 1.501 53.502 52.037 -0.060 0.000 0.644 275 A CB -0.433 18.626 19.000 0.098 0.000 0.805 275 A HN 0.310 nan 8.150 nan 0.000 0.449 276 K N -0.470 119.857 120.400 -0.122 0.000 2.372 276 K HA 0.344 4.667 4.320 0.005 0.000 0.200 276 K C -0.168 176.346 176.600 -0.143 0.000 1.022 276 K CA -0.095 56.129 56.287 -0.104 0.000 1.125 276 K CB -0.051 32.417 32.500 -0.054 0.000 0.855 276 K HN 0.432 nan 8.250 nan 0.000 0.524 277 L N 3.816 124.898 121.223 -0.234 0.000 2.380 277 L HA 0.146 4.489 4.340 0.005 0.000 0.273 277 L C -1.742 175.003 176.870 -0.207 0.000 1.138 277 L CA -1.510 53.190 54.840 -0.233 0.000 0.832 277 L CB 0.391 42.247 42.059 -0.337 0.000 1.124 277 L HN -0.061 nan 8.230 nan 0.000 0.454 278 P HA 0.118 nan 4.420 nan 0.000 0.276 278 P C -1.214 176.009 177.300 -0.128 0.000 1.252 278 P CA -0.660 62.371 63.100 -0.116 0.000 0.802 278 P CB 0.687 32.338 31.700 -0.080 0.000 1.035 279 D N -0.066 120.271 120.400 -0.104 0.000 2.425 279 D HA 0.274 4.917 4.640 0.005 0.000 0.247 279 D C 0.977 177.234 176.300 -0.073 0.000 1.147 279 D CA 0.634 54.577 54.000 -0.095 0.000 0.879 279 D CB 0.340 41.099 40.800 -0.069 0.000 1.179 279 D HN 0.390 nan 8.370 nan 0.000 0.456 280 G N 1.594 110.352 108.800 -0.071 0.000 2.504 280 G HA2 0.306 4.269 3.960 0.005 0.000 0.288 280 G HA3 0.306 4.269 3.960 0.005 0.000 0.288 280 G C -0.095 174.788 174.900 -0.028 0.000 1.182 280 G CA -0.616 44.456 45.100 -0.047 0.000 0.894 280 G HN 0.255 nan 8.290 nan 0.000 0.521 281 K N 0.400 120.791 120.400 -0.015 0.000 2.143 281 K HA 0.256 4.579 4.320 0.005 0.000 0.272 281 K C 0.300 176.908 176.600 0.012 0.000 1.001 281 K CA -0.369 55.917 56.287 -0.001 0.000 0.915 281 K CB 1.632 34.134 32.500 0.003 0.000 1.047 281 K HN 0.405 nan 8.250 nan 0.000 0.458 282 R N 1.352 121.864 120.500 0.020 0.000 2.594 282 R HA -0.006 4.337 4.340 0.005 0.000 0.272 282 R C -0.206 176.126 176.300 0.053 0.000 1.074 282 R CA -0.204 55.918 56.100 0.035 0.000 1.105 282 R CB 0.350 30.672 30.300 0.037 0.000 1.008 282 R HN 0.610 nan 8.270 nan 0.000 0.472 283 D N -0.181 120.269 120.400 0.082 0.000 2.423 283 D HA -0.057 4.586 4.640 0.005 0.000 0.238 283 D C 0.700 177.041 176.300 0.068 0.000 1.142 283 D CA 0.305 54.383 54.000 0.130 0.000 0.884 283 D CB 0.841 41.792 40.800 0.252 0.000 1.199 283 D HN 0.479 nan 8.370 nan 0.000 0.438 284 S N 2.166 117.907 115.700 0.068 0.000 2.527 284 S HA -0.047 4.426 4.470 0.005 0.000 0.222 284 S C 1.325 175.900 174.600 -0.042 0.000 0.985 284 S CA -0.194 58.017 58.200 0.018 0.000 0.921 284 S CB 0.106 63.321 63.200 0.026 0.000 0.772 284 S HN 0.511 nan 8.310 nan 0.000 0.529 285 L N -0.024 121.144 121.223 -0.093 0.000 2.349 285 L HA 0.546 4.889 4.340 0.005 0.000 0.200 285 L C 1.001 177.554 176.870 -0.529 0.000 1.064 285 L CA 1.091 55.776 54.840 -0.259 0.000 0.821 285 L CB 0.120 41.964 42.059 -0.359 0.000 1.027 285 L HN 0.241 nan 8.230 nan 0.000 0.476 286 M N -0.919 118.289 119.600 -0.654 0.000 3.731 286 M HA 0.348 4.830 4.480 0.005 0.000 0.442 286 M C 0.507 176.480 176.300 -0.545 0.000 1.776 286 M CA 0.143 54.669 55.300 -1.291 0.000 0.646 286 M CB 1.033 32.750 32.600 -1.471 0.000 1.439 286 M HN 0.174 nan 8.290 nan 0.000 0.523 287 G N -0.108 108.564 108.800 -0.213 0.000 2.944 287 G HA2 0.075 4.038 3.960 0.005 0.000 0.223 287 G HA3 0.075 4.038 3.960 0.005 0.000 0.223 287 G C 0.166 175.116 174.900 0.083 0.000 1.071 287 G CA -0.066 45.041 45.100 0.012 0.000 0.806 287 G HN 0.468 nan 8.290 nan 0.000 0.538 288 E N 1.500 121.775 120.200 0.125 0.000 2.354 288 E HA 0.454 4.807 4.350 0.005 0.000 0.269 288 E C -0.263 176.461 176.600 0.207 0.000 1.036 288 E CA -0.192 56.303 56.400 0.158 0.000 0.876 288 E CB 0.763 30.553 29.700 0.150 0.000 1.009 288 E HN 0.246 nan 8.360 nan 0.000 0.416 289 S N 2.004 117.769 115.700 0.109 0.000 2.618 289 S HA 0.566 5.039 4.470 0.005 0.000 0.277 289 S C -0.303 174.314 174.600 0.029 0.000 1.138 289 S CA -0.767 57.468 58.200 0.057 0.000 0.844 289 S CB 1.584 64.810 63.200 0.044 0.000 1.127 289 S HN 0.601 nan 8.310 nan 0.000 0.474 290 T N -2.124 112.431 114.554 0.001 0.000 2.937 290 T HA 0.677 5.030 4.350 0.005 0.000 0.283 290 T C 1.429 176.129 174.700 -0.001 0.000 1.012 290 T CA -0.250 61.844 62.100 -0.011 0.000 0.997 290 T CB 0.720 69.569 68.868 -0.031 0.000 1.136 290 T HN 0.968 nan 8.240 nan 0.000 0.551 291 G N -0.197 108.591 108.800 -0.020 0.000 2.422 291 G HA2 0.049 4.012 3.960 0.005 0.000 0.218 291 G HA3 0.049 4.012 3.960 0.005 0.000 0.218 291 G C 1.514 176.438 174.900 0.040 0.000 1.146 291 G CA 0.624 45.730 45.100 0.010 0.000 0.769 291 G HN 1.035 nan 8.290 nan 0.000 0.547 292 G N 0.980 109.797 108.800 0.029 0.000 2.422 292 G HA2 0.056 4.019 3.960 0.005 0.000 0.218 292 G HA3 0.056 4.019 3.960 0.005 0.000 0.218 292 G C 1.974 176.982 174.900 0.180 0.000 1.146 292 G CA 1.458 46.621 45.100 0.106 0.000 0.769 292 G HN 0.622 nan 8.290 nan 0.000 0.547 293 A N -0.274 122.579 122.820 0.055 0.000 1.929 293 A HA 0.039 4.362 4.320 0.005 0.000 0.216 293 A C 2.434 180.027 177.584 0.017 0.000 1.176 293 A CA 2.244 54.221 52.037 -0.099 0.000 0.628 293 A CB -0.867 18.022 19.000 -0.185 0.000 0.816 293 A HN 0.297 nan 8.150 nan 0.000 0.444 294 T N 0.559 115.163 114.554 0.084 0.000 2.915 294 T HA -0.062 4.291 4.350 0.005 0.000 0.269 294 T C 1.598 176.387 174.700 0.148 0.000 1.071 294 T CA 1.346 63.537 62.100 0.151 0.000 1.132 294 T CB -0.669 68.316 68.868 0.195 0.000 0.878 294 T HN 0.596 nan 8.240 nan 0.000 0.479 295 I N -2.525 118.129 120.570 0.139 0.000 3.291 295 I HA 0.111 4.284 4.170 0.005 0.000 0.279 295 I C 1.627 177.827 176.117 0.139 0.000 1.294 295 I CA 0.548 61.898 61.300 0.082 0.000 1.428 295 I CB -0.744 37.281 38.000 0.042 0.000 1.070 295 I HN 0.020 nan 8.210 nan 0.000 0.478 296 F N 3.163 123.102 119.950 -0.018 0.000 2.192 296 F HA -0.093 4.437 4.527 0.005 0.000 0.301 296 F C 2.576 178.366 175.800 -0.017 0.000 1.079 296 F CA 1.680 59.669 58.000 -0.018 0.000 1.303 296 F CB -0.902 38.103 39.000 0.008 0.000 1.024 296 F HN 0.215 nan 8.300 nan 0.000 0.494 297 G N -0.576 108.338 108.800 0.189 0.000 2.625 297 G HA2 0.104 4.066 3.960 0.005 0.000 0.214 297 G HA3 0.104 4.066 3.960 0.005 0.000 0.214 297 G C 0.343 175.248 174.900 0.009 0.000 1.132 297 G CA 0.927 46.089 45.100 0.103 0.000 0.782 297 G HN 0.249 nan 8.290 nan 0.000 0.538 298 V N -3.438 116.449 119.914 -0.045 0.000 2.960 298 V HA 0.729 4.852 4.120 0.005 0.000 0.315 298 V C 0.201 176.209 176.094 -0.143 0.000 1.087 298 V CA -0.873 61.367 62.300 -0.101 0.000 0.982 298 V CB 1.324 33.070 31.823 -0.129 0.000 1.039 298 V HN -0.045 nan 8.190 nan 0.000 0.437 299 T N 2.195 116.629 114.554 -0.201 0.000 2.871 299 T HA 0.447 4.800 4.350 0.005 0.000 0.296 299 T C 1.384 175.937 174.700 -0.245 0.000 0.998 299 T CA 1.679 63.624 62.100 -0.258 0.000 1.162 299 T CB -0.413 68.163 68.868 -0.486 0.000 0.947 299 T HN 2.626 nan 8.240 nan 0.000 0.536 300 G N 3.361 112.014 108.800 -0.246 0.000 2.213 300 G HA2 -0.236 3.727 3.960 0.005 0.000 0.236 300 G HA3 -0.236 3.727 3.960 0.005 0.000 0.236 300 G C 1.224 175.986 174.900 -0.229 0.000 0.991 300 G CA 0.311 45.267 45.100 -0.241 0.000 0.629 300 G HN 1.218 nan 8.290 nan 0.000 0.517 301 G N 0.492 109.163 108.800 -0.215 0.000 2.433 301 G HA2 0.016 3.979 3.960 0.005 0.000 0.216 301 G HA3 0.016 3.979 3.960 0.005 0.000 0.216 301 G C 1.818 176.534 174.900 -0.306 0.000 1.186 301 G CA 2.327 47.318 45.100 -0.181 0.000 0.779 301 G HN 1.005 nan 8.290 nan 0.000 0.543 302 V N 0.704 120.286 119.914 -0.553 0.000 2.343 302 V HA -0.209 3.913 4.120 0.005 0.000 0.247 302 V C 2.679 178.459 176.094 -0.522 0.000 1.051 302 V CA 2.186 63.982 62.300 -0.839 0.000 1.036 302 V CB -0.432 30.862 31.823 -0.883 0.000 0.654 302 V HN 0.398 nan 8.190 nan 0.000 0.451 303 M N 0.377 119.678 119.600 -0.498 0.000 2.086 303 M HA -0.160 4.323 4.480 0.005 0.000 0.261 303 M C 2.084 178.171 176.300 -0.355 0.000 1.067 303 M CA 2.036 57.025 55.300 -0.518 0.000 1.116 303 M CB -0.668 31.618 32.600 -0.525 0.000 1.348 303 M HN 0.427 nan 8.290 nan 0.000 0.407 304 E N -0.697 119.354 120.200 -0.249 0.000 2.077 304 E HA -0.169 4.183 4.350 0.005 0.000 0.193 304 E C 1.849 178.394 176.600 -0.091 0.000 0.989 304 E CA 1.341 57.650 56.400 -0.152 0.000 0.800 304 E CB -0.212 29.488 29.700 0.000 0.000 0.746 304 E HN 0.583 nan 8.360 nan 0.000 0.452 305 A N 1.055 123.854 122.820 -0.035 0.000 1.933 305 A HA -0.102 4.221 4.320 0.005 0.000 0.218 305 A C 2.375 180.017 177.584 0.098 0.000 1.175 305 A CA 1.767 53.859 52.037 0.092 0.000 0.628 305 A CB -0.745 18.391 19.000 0.227 0.000 0.814 305 A HN 0.420 nan 8.150 nan 0.000 0.444 306 A N -0.381 122.439 122.820 0.000 0.000 1.930 306 A HA 0.012 4.335 4.320 0.005 0.000 0.217 306 A C 2.147 179.793 177.584 0.103 0.000 1.175 306 A CA 1.390 53.477 52.037 0.082 0.000 0.627 306 A CB -0.532 18.498 19.000 0.049 0.000 0.815 306 A HN 0.466 nan 8.150 nan 0.000 0.443 307 L N -1.022 120.128 121.223 -0.121 0.000 2.093 307 L HA -0.170 4.172 4.340 0.005 0.000 0.208 307 L C 2.831 179.641 176.870 -0.101 0.000 1.085 307 L CA 1.271 55.935 54.840 -0.293 0.000 0.755 307 L CB -0.428 41.041 42.059 -0.984 0.000 0.904 307 L HN 0.350 nan 8.230 nan 0.000 0.435 308 R N -0.924 119.616 120.500 0.067 0.000 2.096 308 R HA -0.199 4.143 4.340 0.005 0.000 0.235 308 R C 2.228 178.793 176.300 0.442 0.000 1.127 308 R CA 1.739 58.116 56.100 0.462 0.000 0.968 308 R CB -0.430 30.161 30.300 0.484 0.000 0.861 308 R HN 0.239 nan 8.270 nan 0.000 0.440 309 F N 1.032 121.085 119.950 0.172 0.000 2.118 309 F HA 0.006 4.536 4.527 0.005 0.000 0.293 309 F C 2.342 178.209 175.800 0.111 0.000 1.102 309 F CA 1.209 59.271 58.000 0.103 0.000 1.247 309 F CB -0.350 38.672 39.000 0.038 0.000 1.017 309 F HN -0.048 nan 8.300 nan 0.000 0.475 310 A N -0.557 122.480 122.820 0.361 0.000 1.940 310 A HA -0.274 4.049 4.320 0.005 0.000 0.219 310 A C 2.090 179.747 177.584 0.122 0.000 1.176 310 A CA 1.818 54.009 52.037 0.256 0.000 0.631 310 A CB -1.691 17.530 19.000 0.369 0.000 0.814 310 A HN 0.643 nan 8.150 nan 0.000 0.446 311 Y N 0.188 120.526 120.300 0.064 0.000 2.145 311 Y HA -0.197 4.356 4.550 0.005 0.000 0.286 311 Y C 2.391 178.281 175.900 -0.017 0.000 1.145 311 Y CA 2.295 60.426 58.100 0.052 0.000 1.148 311 Y CB -0.191 38.350 38.460 0.134 0.000 0.981 311 Y HN 0.495 nan 8.280 nan 0.000 0.507 312 E N -0.539 119.766 120.200 0.175 0.000 2.152 312 E HA -0.127 4.226 4.350 0.005 0.000 0.192 312 E C 2.196 178.702 176.600 -0.158 0.000 0.983 312 E CA 0.730 57.148 56.400 0.029 0.000 0.818 312 E CB -0.199 29.524 29.700 0.039 0.000 0.758 312 E HN 0.537 nan 8.360 nan 0.000 0.467 313 A N 0.199 122.853 122.820 -0.277 0.000 1.930 313 A HA -0.101 4.222 4.320 0.005 0.000 0.217 313 A C 2.247 179.721 177.584 -0.184 0.000 1.175 313 A CA 1.168 53.019 52.037 -0.311 0.000 0.627 313 A CB -0.237 18.538 19.000 -0.374 0.000 0.815 313 A HN 0.203 nan 8.150 nan 0.000 0.443 314 V N -0.144 119.670 119.914 -0.168 0.000 2.426 314 V HA -0.127 3.996 4.120 0.005 0.000 0.242 314 V C 2.889 178.873 176.094 -0.184 0.000 1.036 314 V CA 2.207 64.406 62.300 -0.168 0.000 1.044 314 V CB -0.894 30.819 31.823 -0.183 0.000 0.688 314 V HN 0.784 nan 8.190 nan 0.000 0.462 315 T N -2.597 111.813 114.554 -0.241 0.000 3.014 315 T HA 0.214 4.567 4.350 0.005 0.000 0.263 315 T C 1.691 176.318 174.700 -0.121 0.000 1.078 315 T CA 1.282 63.250 62.100 -0.220 0.000 1.135 315 T CB 0.449 69.095 68.868 -0.370 0.000 0.895 315 T HN 0.979 nan 8.240 nan 0.000 0.480 316 G N 1.090 109.830 108.800 -0.100 0.000 2.199 316 G HA2 -0.196 3.767 3.960 0.005 0.000 0.254 316 G HA3 -0.196 3.767 3.960 0.005 0.000 0.254 316 G C 0.044 174.931 174.900 -0.021 0.000 0.982 316 G CA 0.251 45.312 45.100 -0.064 0.000 0.632 316 G HN 0.655 nan 8.290 nan 0.000 0.529 317 K N 0.536 120.944 120.400 0.013 0.000 2.328 317 K HA 0.447 4.770 4.320 0.005 0.000 0.246 317 K C 0.245 176.921 176.600 0.126 0.000 0.955 317 K CA -0.797 55.525 56.287 0.058 0.000 0.817 317 K CB 1.699 34.233 32.500 0.057 0.000 1.208 317 K HN 0.262 nan 8.250 nan 0.000 0.432 318 K N 2.402 122.817 120.400 0.025 0.000 2.258 318 K HA 0.218 4.541 4.320 0.005 0.000 0.264 318 K C -2.031 174.368 176.600 -0.337 0.000 1.007 318 K CA -1.416 54.778 56.287 -0.154 0.000 0.941 318 K CB 0.044 32.400 32.500 -0.239 0.000 0.966 318 K HN 0.369 nan 8.250 nan 0.000 0.480 319 P HA 0.030 nan 4.420 nan 0.000 0.276 319 P C -0.247 176.620 177.300 -0.722 0.000 1.252 319 P CA -0.299 62.250 63.100 -0.918 0.000 0.802 319 P CB 0.607 31.672 31.700 -1.058 0.000 1.035 320 D N -0.888 119.180 120.400 -0.553 0.000 2.133 320 D HA -0.092 4.551 4.640 0.005 0.000 0.195 320 D C 0.861 176.897 176.300 -0.440 0.000 0.997 320 D CA 1.751 55.512 54.000 -0.399 0.000 0.840 320 D CB 0.030 40.653 40.800 -0.295 0.000 0.947 320 D HN 0.319 nan 8.370 nan 0.000 0.452 321 S N -1.902 113.470 115.700 -0.546 0.000 2.546 321 S HA 0.283 4.756 4.470 0.005 0.000 0.274 321 S C -0.634 173.634 174.600 -0.553 0.000 1.121 321 S CA -0.831 57.091 58.200 -0.462 0.000 0.887 321 S CB 0.627 63.626 63.200 -0.334 0.000 1.094 321 S HN 0.125 nan 8.310 nan 0.000 0.474 322 W N 1.323 122.512 121.300 -0.185 0.000 2.905 322 W HA 0.214 4.877 4.660 0.005 0.000 0.251 322 W C 0.044 176.519 176.519 -0.074 0.000 1.305 322 W CA -0.389 56.912 57.345 -0.073 0.000 1.465 322 W CB 0.213 29.688 29.460 0.025 0.000 1.122 322 W HN 0.511 nan 8.180 nan 0.000 0.659 323 D N 0.488 120.874 120.400 -0.022 0.000 2.295 323 D HA 0.099 4.742 4.640 0.005 0.000 0.248 323 D C -1.007 175.149 176.300 -0.240 0.000 1.154 323 D CA 0.030 54.014 54.000 -0.025 0.000 0.857 323 D CB 0.631 41.411 40.800 -0.034 0.000 1.117 323 D HN -0.152 nan 8.370 nan 0.000 0.468 324 F N 1.976 121.932 119.950 0.011 0.000 2.319 324 F HA 0.212 4.742 4.527 0.005 0.000 0.356 324 F C 1.677 177.460 175.800 -0.028 0.000 1.100 324 F CA -0.626 57.366 58.000 -0.015 0.000 1.220 324 F CB 0.841 39.836 39.000 -0.007 0.000 1.506 324 F HN 0.049 nan 8.300 nan 0.000 0.512 325 K N 0.886 121.317 120.400 0.052 0.000 2.280 325 K HA -0.121 4.202 4.320 0.005 0.000 0.202 325 K C 2.111 178.720 176.600 0.016 0.000 1.047 325 K CA 0.989 57.289 56.287 0.022 0.000 0.942 325 K CB 0.010 32.503 32.500 -0.012 0.000 0.739 325 K HN 0.588 nan 8.250 nan 0.000 0.457 326 A N 1.326 124.166 122.820 0.034 0.000 2.070 326 A HA -0.108 4.215 4.320 0.005 0.000 0.220 326 A C 2.172 179.745 177.584 -0.017 0.000 1.159 326 A CA 1.569 53.613 52.037 0.012 0.000 0.656 326 A CB -0.511 18.508 19.000 0.031 0.000 0.800 326 A HN 0.222 nan 8.150 nan 0.000 0.453 327 V N -3.053 116.849 119.914 -0.021 0.000 3.649 327 V HA 0.229 4.352 4.120 0.005 0.000 0.275 327 V C 0.697 176.733 176.094 -0.097 0.000 1.281 327 V CA -0.295 61.955 62.300 -0.082 0.000 1.143 327 V CB -0.880 30.872 31.823 -0.117 0.000 0.892 327 V HN 0.419 nan 8.190 nan 0.000 0.441 328 R N 1.098 121.558 120.500 -0.067 0.000 2.543 328 R HA 0.685 5.027 4.340 0.005 0.000 0.268 328 R C 0.614 176.860 176.300 -0.091 0.000 1.067 328 R CA 0.305 56.355 56.100 -0.083 0.000 1.142 328 R CB 0.906 31.174 30.300 -0.053 0.000 1.110 328 R HN 0.632 nan 8.270 nan 0.000 0.549 329 G N 0.023 108.754 108.800 -0.116 0.000 2.661 329 G HA2 -0.204 3.758 3.960 0.005 0.000 0.685 329 G HA3 -0.204 3.758 3.960 0.005 0.000 0.685 329 G C 0.068 174.880 174.900 -0.146 0.000 1.298 329 G CA -0.865 44.172 45.100 -0.105 0.000 0.855 329 G HN 0.512 nan 8.290 nan 0.000 0.560 330 L N 0.381 121.559 121.223 -0.075 0.000 2.599 330 L HA 0.135 4.477 4.340 0.005 0.000 0.230 330 L C 0.717 177.696 176.870 0.183 0.000 1.141 330 L CA -0.116 54.729 54.840 0.008 0.000 0.877 330 L CB -0.380 41.705 42.059 0.043 0.000 1.009 330 L HN 0.409 nan 8.230 nan 0.000 0.447 331 D N 0.594 121.056 120.400 0.103 0.000 2.493 331 D HA 0.006 4.648 4.640 0.005 0.000 0.240 331 D C 1.284 177.683 176.300 0.165 0.000 1.142 331 D CA 0.623 54.673 54.000 0.083 0.000 0.872 331 D CB 1.524 42.334 40.800 0.018 0.000 1.173 331 D HN 0.101 nan 8.370 nan 0.000 0.467 332 G N 2.579 111.367 108.800 -0.021 0.000 2.529 332 G HA2 -0.179 3.784 3.960 0.005 0.000 0.219 332 G HA3 -0.179 3.784 3.960 0.005 0.000 0.219 332 G C 0.685 175.479 174.900 -0.176 0.000 1.177 332 G CA 0.540 45.495 45.100 -0.240 0.000 0.773 332 G HN 0.561 nan 8.290 nan 0.000 0.573 333 I N 0.144 120.648 120.570 -0.111 0.000 2.447 333 I HA 0.352 4.525 4.170 0.005 0.000 0.287 333 I C -0.857 175.198 176.117 -0.104 0.000 1.023 333 I CA -0.564 60.655 61.300 -0.135 0.000 1.083 333 I CB 2.399 40.317 38.000 -0.137 0.000 1.245 333 I HN -0.085 nan 8.210 nan 0.000 0.434 334 K N 5.882 126.201 120.400 -0.135 0.000 2.221 334 K HA 0.602 4.925 4.320 0.005 0.000 0.258 334 K C -0.918 175.583 176.600 -0.166 0.000 0.944 334 K CA -0.708 55.510 56.287 -0.115 0.000 0.823 334 K CB 2.129 34.568 32.500 -0.103 0.000 1.113 334 K HN 0.483 nan 8.250 nan 0.000 0.431 335 E N 0.828 120.972 120.200 -0.093 0.000 2.263 335 E HA 0.763 5.116 4.350 0.005 0.000 0.264 335 E C -1.225 175.365 176.600 -0.018 0.000 0.923 335 E CA -1.234 55.126 56.400 -0.067 0.000 0.802 335 E CB 2.120 31.863 29.700 0.072 0.000 1.228 335 E HN 0.577 nan 8.360 nan 0.000 0.417 336 A N 0.979 123.808 122.820 0.014 0.000 2.594 336 A HA 0.613 4.936 4.320 0.005 0.000 0.296 336 A C -1.204 176.437 177.584 0.096 0.000 1.061 336 A CA -0.734 51.332 52.037 0.047 0.000 0.689 336 A CB 1.945 20.962 19.000 0.027 0.000 1.280 336 A HN 0.418 nan 8.150 nan 0.000 0.406 337 T N 1.295 115.914 114.554 0.109 0.000 2.840 337 T HA 0.604 4.957 4.350 0.005 0.000 0.287 337 T C -0.842 173.940 174.700 0.136 0.000 0.991 337 T CA -0.406 61.773 62.100 0.131 0.000 0.964 337 T CB 1.277 70.216 68.868 0.118 0.000 0.954 337 T HN 0.769 nan 8.240 nan 0.000 0.438 338 V N 3.400 123.408 119.914 0.156 0.000 2.540 338 V HA 0.472 4.595 4.120 0.005 0.000 0.302 338 V C -0.080 176.118 176.094 0.173 0.000 1.035 338 V CA -1.130 61.289 62.300 0.199 0.000 0.873 338 V CB 1.902 33.883 31.823 0.264 0.000 0.992 338 V HN 0.849 nan 8.190 nan 0.000 0.428 339 N N 3.941 122.747 118.700 0.177 0.000 2.415 339 N HA 0.255 4.998 4.740 0.005 0.000 0.246 339 N C -0.830 174.759 175.510 0.131 0.000 1.078 339 N CA -0.068 53.055 53.050 0.123 0.000 0.942 339 N CB 1.054 39.600 38.487 0.099 0.000 1.140 339 N HN 0.410 nan 8.380 nan 0.000 0.501 340 V N 3.037 122.964 119.914 0.023 0.000 2.239 340 V HA 0.465 4.588 4.120 0.005 0.000 0.267 340 V C 1.112 177.083 176.094 -0.205 0.000 1.056 340 V CA -0.376 61.836 62.300 -0.147 0.000 0.830 340 V CB 0.300 32.080 31.823 -0.071 0.000 1.090 340 V HN 0.884 nan 8.190 nan 0.000 0.459 341 G N 3.222 111.876 108.800 -0.243 0.000 2.295 341 G HA2 0.069 4.032 3.960 0.005 0.000 0.287 341 G HA3 0.069 4.032 3.960 0.005 0.000 0.287 341 G C 1.081 175.918 174.900 -0.105 0.000 1.055 341 G CA 0.663 45.655 45.100 -0.180 0.000 0.922 341 G HN 1.983 nan 8.290 nan 0.000 0.503 342 G N -2.143 106.617 108.800 -0.068 0.000 2.313 342 G HA2 0.040 4.003 3.960 0.005 0.000 0.215 342 G HA3 0.040 4.003 3.960 0.005 0.000 0.215 342 G C 0.720 175.601 174.900 -0.033 0.000 1.023 342 G CA 1.126 46.200 45.100 -0.042 0.000 0.626 342 G HN 2.143 nan 8.290 nan 0.000 0.503 343 T N 1.267 115.789 114.554 -0.052 0.000 2.767 343 T HA 0.517 4.870 4.350 0.005 0.000 0.288 343 T C -0.964 173.717 174.700 -0.032 0.000 0.963 343 T CA -0.150 61.921 62.100 -0.049 0.000 1.019 343 T CB 1.105 69.915 68.868 -0.097 0.000 0.923 343 T HN 0.063 nan 8.240 nan 0.000 0.468 344 D N 4.138 124.544 120.400 0.010 0.000 2.374 344 D HA 0.231 4.874 4.640 0.005 0.000 0.240 344 D C -0.157 176.168 176.300 0.042 0.000 1.229 344 D CA -0.013 54.020 54.000 0.054 0.000 0.895 344 D CB 0.585 41.438 40.800 0.088 0.000 1.046 344 D HN 0.308 nan 8.370 nan 0.000 0.498 345 V N 4.461 124.383 119.914 0.012 0.000 2.405 345 V HA 0.074 4.196 4.120 0.005 0.000 0.264 345 V C 0.761 176.987 176.094 0.220 0.000 1.048 345 V CA -0.310 61.979 62.300 -0.017 0.000 0.966 345 V CB 0.367 32.234 31.823 0.073 0.000 1.015 345 V HN 0.248 nan 8.190 nan 0.000 0.477 346 K N 4.220 124.917 120.400 0.495 0.000 2.227 346 K HA 0.630 4.952 4.320 0.005 0.000 0.280 346 K C -0.426 176.425 176.600 0.418 0.000 1.041 346 K CA -0.346 56.203 56.287 0.436 0.000 0.905 346 K CB 1.659 34.406 32.500 0.413 0.000 1.068 346 K HN 0.643 nan 8.250 nan 0.000 0.470 347 V N -0.955 119.086 119.914 0.213 0.000 2.962 347 V HA 0.947 5.070 4.120 0.005 0.000 0.313 347 V C -1.007 174.899 176.094 -0.312 0.000 1.099 347 V CA -1.004 61.284 62.300 -0.019 0.000 0.971 347 V CB 1.815 33.571 31.823 -0.112 0.000 1.028 347 V HN 0.786 nan 8.190 nan 0.000 0.430 348 A N 2.180 124.641 122.820 -0.598 0.000 2.498 348 A HA 0.952 5.275 4.320 0.005 0.000 0.298 348 A C -1.198 176.000 177.584 -0.642 0.000 1.075 348 A CA -0.720 50.825 52.037 -0.819 0.000 0.714 348 A CB 2.231 20.292 19.000 -1.565 0.000 1.299 348 A HN 1.574 nan 8.150 nan 0.000 0.407 349 V N 1.289 120.888 119.914 -0.525 0.000 2.623 349 V HA 0.651 4.773 4.120 0.005 0.000 0.304 349 V C -0.837 175.033 176.094 -0.372 0.000 1.054 349 V CA -0.568 61.458 62.300 -0.457 0.000 0.882 349 V CB 1.472 33.098 31.823 -0.328 0.000 1.002 349 V HN 1.066 nan 8.190 nan 0.000 0.424 350 V N 5.937 125.596 119.914 -0.426 0.000 2.709 350 V HA 0.805 4.928 4.120 0.005 0.000 0.308 350 V C -1.084 174.975 176.094 -0.059 0.000 1.062 350 V CA -0.289 61.850 62.300 -0.268 0.000 0.901 350 V CB 2.085 33.677 31.823 -0.386 0.000 1.003 350 V HN 1.163 nan 8.190 nan 0.000 0.425 351 H N 3.075 122.080 119.070 -0.109 0.000 2.679 351 H HA 0.879 5.438 4.556 0.005 0.000 0.360 351 H C -0.172 175.081 175.328 -0.124 0.000 1.105 351 H CA -0.518 55.487 56.048 -0.072 0.000 1.196 351 H CB 2.050 31.759 29.762 -0.089 0.000 1.636 351 H HN 1.463 nan 8.280 nan 0.000 0.531 352 G N 0.669 109.328 108.800 -0.235 0.000 3.383 352 G HA2 0.116 4.079 3.960 0.005 0.000 0.685 352 G HA3 0.116 4.079 3.960 0.005 0.000 0.685 352 G C 0.638 175.127 174.900 -0.684 0.000 1.104 352 G CA -0.268 44.619 45.100 -0.354 0.000 0.957 352 G HN 1.265 nan 8.290 nan 0.000 0.461 353 A N 2.183 124.441 122.820 -0.937 0.000 2.131 353 A HA 0.001 4.323 4.320 0.005 0.000 0.220 353 A C 2.262 179.344 177.584 -0.836 0.000 1.158 353 A CA 2.092 53.168 52.037 -1.603 0.000 0.665 353 A CB -0.231 18.109 19.000 -1.100 0.000 0.795 353 A HN 0.773 nan 8.150 nan 0.000 0.460 354 K N -0.562 119.568 120.400 -0.448 0.000 2.209 354 K HA -0.115 4.208 4.320 0.005 0.000 0.204 354 K C 1.808 178.296 176.600 -0.186 0.000 1.048 354 K CA 1.334 57.478 56.287 -0.238 0.000 0.940 354 K CB -0.112 32.274 32.500 -0.191 0.000 0.729 354 K HN 0.461 nan 8.250 nan 0.000 0.451 355 R N -0.528 119.827 120.500 -0.242 0.000 2.297 355 R HA 0.057 4.399 4.340 0.005 0.000 0.197 355 R C 1.531 177.869 176.300 0.064 0.000 0.943 355 R CA 0.149 56.183 56.100 -0.111 0.000 1.038 355 R CB 0.061 30.261 30.300 -0.166 0.000 0.957 355 R HN 0.053 nan 8.270 nan 0.000 0.484 356 F N 1.788 121.631 119.950 -0.179 0.000 2.134 356 F HA -0.139 4.391 4.527 0.004 0.000 0.299 356 F C 2.286 178.099 175.800 0.022 0.000 1.097 356 F CA 0.924 58.829 58.000 -0.158 0.000 1.264 356 F CB -0.742 37.987 39.000 -0.451 0.000 1.001 356 F HN -0.035 nan 8.300 nan 0.000 0.479 357 K N 0.453 121.056 120.400 0.339 0.000 2.044 357 K HA -0.270 4.052 4.320 0.005 0.000 0.210 357 K C 2.202 178.905 176.600 0.173 0.000 1.049 357 K CA 1.806 58.296 56.287 0.338 0.000 0.927 357 K CB -0.316 32.362 32.500 0.298 0.000 0.713 357 K HN 0.293 nan 8.250 nan 0.000 0.443 358 Q N 0.288 120.152 119.800 0.106 0.000 2.061 358 Q HA -0.160 4.182 4.340 0.005 0.000 0.204 358 Q C 1.968 177.989 176.000 0.034 0.000 0.984 358 Q CA 2.043 57.881 55.803 0.058 0.000 0.846 358 Q CB 0.063 28.816 28.738 0.024 0.000 0.902 358 Q HN 0.268 nan 8.270 nan 0.000 0.421 359 V N 0.061 119.981 119.914 0.011 0.000 2.307 359 V HA -0.305 3.817 4.120 0.005 0.000 0.245 359 V C 2.502 178.577 176.094 -0.031 0.000 1.045 359 V CA 1.610 63.893 62.300 -0.029 0.000 1.024 359 V CB -0.683 31.048 31.823 -0.153 0.000 0.651 359 V HN 0.531 nan 8.190 nan 0.000 0.449 360 C N 0.129 119.373 119.300 -0.093 0.000 2.446 360 C HA -0.129 4.333 4.460 0.005 0.000 0.277 360 C C 2.544 177.428 174.990 -0.177 0.000 1.275 360 C CA 0.748 59.599 59.018 -0.278 0.000 1.727 360 C CB -1.029 26.165 27.740 -0.910 0.000 2.010 360 C HN 0.581 nan 8.230 nan 0.000 0.486 361 D N 0.938 121.310 120.400 -0.046 0.000 2.144 361 D HA -0.103 4.540 4.640 0.005 0.000 0.199 361 D C 1.707 178.049 176.300 0.070 0.000 0.984 361 D CA 1.251 55.306 54.000 0.092 0.000 0.834 361 D CB -0.516 40.368 40.800 0.140 0.000 0.955 361 D HN 0.494 nan 8.370 nan 0.000 0.465 362 D N -0.066 120.361 120.400 0.045 0.000 2.117 362 D HA -0.085 4.558 4.640 0.005 0.000 0.198 362 D C 2.275 178.603 176.300 0.047 0.000 0.982 362 D CA 0.411 54.435 54.000 0.040 0.000 0.828 362 D CB -0.092 40.725 40.800 0.030 0.000 0.967 362 D HN 0.090 nan 8.370 nan 0.000 0.464 363 V N 1.027 120.979 119.914 0.064 0.000 2.358 363 V HA -0.190 3.933 4.120 0.005 0.000 0.246 363 V C 2.447 178.587 176.094 0.076 0.000 1.047 363 V CA 1.273 63.618 62.300 0.076 0.000 1.035 363 V CB -0.342 31.567 31.823 0.143 0.000 0.658 363 V HN 0.130 nan 8.190 nan 0.000 0.452 364 K N 0.253 120.712 120.400 0.098 0.000 2.032 364 K HA -0.166 4.156 4.320 0.005 0.000 0.209 364 K C 2.085 178.752 176.600 0.111 0.000 1.048 364 K CA 1.658 58.027 56.287 0.137 0.000 0.927 364 K CB -0.331 32.281 32.500 0.187 0.000 0.712 364 K HN 0.471 nan 8.250 nan 0.000 0.441 365 A N -0.202 122.672 122.820 0.089 0.000 2.209 365 A HA 0.093 4.415 4.320 0.005 0.000 0.212 365 A C 1.342 178.958 177.584 0.053 0.000 1.158 365 A CA 1.188 53.266 52.037 0.068 0.000 0.742 365 A CB -0.365 18.669 19.000 0.057 0.000 0.790 365 A HN 0.542 nan 8.150 nan 0.000 0.472 366 G N -0.756 108.077 108.800 0.055 0.000 2.159 366 G HA2 -0.296 3.666 3.960 0.005 0.000 0.256 366 G HA3 -0.296 3.666 3.960 0.005 0.000 0.256 366 G C 0.662 175.570 174.900 0.013 0.000 0.977 366 G CA 0.658 45.783 45.100 0.043 0.000 0.652 366 G HN 0.550 nan 8.290 nan 0.000 0.531 367 K N 0.788 121.190 120.400 0.003 0.000 2.708 367 K HA 0.391 4.714 4.320 0.005 0.000 0.219 367 K C 0.576 177.131 176.600 -0.076 0.000 1.068 367 K CA 0.347 56.616 56.287 -0.030 0.000 1.212 367 K CB -0.171 32.317 32.500 -0.020 0.000 0.978 367 K HN 0.214 nan 8.250 nan 0.000 0.475 368 S N 1.228 116.885 115.700 -0.072 0.000 2.438 368 S HA 0.282 4.755 4.470 0.005 0.000 0.293 368 S C -1.878 172.573 174.600 -0.249 0.000 1.141 368 S CA -1.577 56.537 58.200 -0.144 0.000 1.080 368 S CB 1.160 64.365 63.200 0.009 0.000 0.978 368 S HN 0.196 nan 8.310 nan 0.000 0.479 369 P HA 0.131 nan 4.420 nan 0.000 0.240 369 P C -0.792 176.290 177.300 -0.364 0.000 1.190 369 P CA 0.366 63.196 63.100 -0.448 0.000 0.781 369 P CB 0.055 31.431 31.700 -0.541 0.000 0.931 370 Y N -1.205 119.079 120.300 -0.027 0.000 2.301 370 Y HA 0.220 4.773 4.550 0.005 0.000 0.328 370 Y C 1.758 177.664 175.900 0.010 0.000 1.242 370 Y CA -0.153 57.960 58.100 0.021 0.000 1.323 370 Y CB 0.016 38.508 38.460 0.054 0.000 1.266 370 Y HN -0.044 nan 8.280 nan 0.000 0.527 371 H N -0.107 119.197 119.070 0.390 0.000 2.553 371 H HA 0.196 4.755 4.556 0.005 0.000 0.276 371 H C -0.804 174.812 175.328 0.480 0.000 0.979 371 H CA 0.529 56.824 56.048 0.411 0.000 1.268 371 H CB 0.566 30.613 29.762 0.474 0.000 1.450 371 H HN 0.374 nan 8.280 nan 0.000 0.527 372 F N 1.047 121.139 119.950 0.236 0.000 2.588 372 F HA 0.456 4.986 4.527 0.004 0.000 0.314 372 F C -1.742 173.996 175.800 -0.104 0.000 1.134 372 F CA -2.033 55.937 58.000 -0.051 0.000 0.961 372 F CB 1.117 39.774 39.000 -0.571 0.000 1.239 372 F HN -0.198 nan 8.300 nan 0.000 0.448 373 I N 4.280 124.975 120.570 0.208 0.000 2.498 373 I HA 0.333 4.506 4.170 0.005 0.000 0.290 373 I C -0.602 175.247 176.117 -0.446 0.000 1.032 373 I CA -0.753 60.371 61.300 -0.294 0.000 1.073 373 I CB 2.308 40.088 38.000 -0.366 0.000 1.251 373 I HN 0.514 nan 8.210 nan 0.000 0.426 374 E N 5.836 125.621 120.200 -0.691 0.000 2.175 374 E HA 0.402 4.755 4.350 0.005 0.000 0.278 374 E C -1.891 174.259 176.600 -0.749 0.000 0.969 374 E CA -0.484 55.551 56.400 -0.607 0.000 0.796 374 E CB 1.208 30.564 29.700 -0.574 0.000 1.104 374 E HN 0.423 nan 8.360 nan 0.000 0.395 375 Y N 3.373 123.232 120.300 -0.734 0.000 2.376 375 Y HA 0.413 4.966 4.550 0.005 0.000 0.340 375 Y C -0.018 175.611 175.900 -0.452 0.000 0.965 375 Y CA -0.980 56.552 58.100 -0.946 0.000 1.078 375 Y CB 1.720 38.816 38.460 -2.272 0.000 1.193 375 Y HN 0.383 nan 8.280 nan 0.000 0.452 376 M N 2.130 121.772 119.600 0.071 0.000 2.204 376 M HA 0.389 4.872 4.480 0.005 0.000 0.293 376 M C 0.559 177.033 176.300 0.290 0.000 0.994 376 M CA -0.669 54.729 55.300 0.164 0.000 0.925 376 M CB 1.840 34.480 32.600 0.065 0.000 1.577 376 M HN 0.848 nan 8.290 nan 0.000 0.439 377 A N 1.918 124.902 122.820 0.273 0.000 2.015 377 A HA -0.004 4.319 4.320 0.005 0.000 0.219 377 A C 0.649 178.194 177.584 -0.065 0.000 1.163 377 A CA 0.947 53.000 52.037 0.026 0.000 0.646 377 A CB -0.222 18.857 19.000 0.130 0.000 0.806 377 A HN 0.778 nan 8.150 nan 0.000 0.448 378 C N 0.482 119.804 119.300 0.037 0.000 2.330 378 C HA 0.505 4.967 4.460 0.005 0.000 0.344 378 C C -2.497 172.549 174.990 0.093 0.000 1.273 378 C CA -1.438 57.613 59.018 0.054 0.000 1.879 378 C CB 0.687 28.471 27.740 0.074 0.000 2.376 378 C HN 0.290 nan 8.230 nan 0.000 0.534 379 P HA 0.248 nan 4.420 nan 0.000 0.267 379 P C 0.886 178.323 177.300 0.228 0.000 1.209 379 P CA 1.733 64.970 63.100 0.228 0.000 0.763 379 P CB 0.294 32.087 31.700 0.154 0.000 0.816 380 G N 2.273 111.211 108.800 0.230 0.000 2.213 380 G HA2 0.051 4.014 3.960 0.005 0.000 0.236 380 G HA3 0.051 4.014 3.960 0.005 0.000 0.236 380 G C 0.525 175.376 174.900 -0.081 0.000 0.991 380 G CA 0.132 45.206 45.100 -0.044 0.000 0.629 380 G HN 1.009 nan 8.290 nan 0.000 0.517 381 G N -1.841 106.956 108.800 -0.006 0.000 2.660 381 G HA2 0.030 3.993 3.960 0.005 0.000 0.247 381 G HA3 0.030 3.993 3.960 0.005 0.000 0.247 381 G C 1.064 175.981 174.900 0.029 0.000 1.328 381 G CA 0.466 45.561 45.100 -0.009 0.000 0.884 381 G HN 1.318 nan 8.290 nan 0.000 0.531 382 C N 0.095 119.419 119.300 0.041 0.000 2.410 382 C HA 0.011 4.474 4.460 0.005 0.000 0.281 382 C C 3.156 178.187 174.990 0.069 0.000 1.318 382 C CA 2.001 61.060 59.018 0.069 0.000 1.776 382 C CB -1.790 26.007 27.740 0.095 0.000 1.942 382 C HN 1.341 nan 8.230 nan 0.000 0.508 383 V N -1.983 117.962 119.914 0.052 0.000 2.720 383 V HA -0.140 3.983 4.120 0.005 0.000 0.256 383 V C 1.364 177.490 176.094 0.053 0.000 1.082 383 V CA 1.781 64.118 62.300 0.062 0.000 1.101 383 V CB -1.451 30.389 31.823 0.028 0.000 0.693 383 V HN 0.671 nan 8.190 nan 0.000 0.479 384 C N 1.909 121.236 119.300 0.045 0.000 2.470 384 C HA 0.679 5.142 4.460 0.005 0.000 0.311 384 C C 1.549 176.566 174.990 0.046 0.000 1.387 384 C CA -0.670 58.376 59.018 0.046 0.000 1.783 384 C CB -1.594 26.185 27.740 0.066 0.000 2.416 384 C HN 0.664 nan 8.230 nan 0.000 0.558 385 G N 0.240 109.069 108.800 0.048 0.000 2.667 385 G HA2 0.402 4.365 3.960 0.005 0.000 0.250 385 G HA3 0.402 4.365 3.960 0.005 0.000 0.250 385 G C 1.097 176.013 174.900 0.028 0.000 1.212 385 G CA 0.354 45.484 45.100 0.050 0.000 0.874 385 G HN 0.474 nan 8.290 nan 0.000 0.561 386 G N -0.899 107.921 108.800 0.034 0.000 2.559 386 G HA2 0.168 4.131 3.960 0.005 0.000 0.216 386 G HA3 0.168 4.131 3.960 0.005 0.000 0.216 386 G C 1.238 176.158 174.900 0.033 0.000 1.126 386 G CA 1.050 46.160 45.100 0.017 0.000 0.778 386 G HN 0.954 nan 8.290 nan 0.000 0.543 387 G N -0.963 107.873 108.800 0.060 0.000 3.126 387 G HA2 0.225 4.188 3.960 0.005 0.000 0.224 387 G HA3 0.225 4.188 3.960 0.005 0.000 0.224 387 G C 0.665 175.611 174.900 0.077 0.000 1.142 387 G CA -0.268 44.887 45.100 0.092 0.000 0.759 387 G HN 0.255 nan 8.290 nan 0.000 0.550 388 Q N 0.599 120.425 119.800 0.044 0.000 2.312 388 Q HA 0.257 4.599 4.340 0.005 0.000 0.236 388 Q C -2.457 173.549 176.000 0.010 0.000 0.965 388 Q CA -1.860 53.962 55.803 0.032 0.000 0.894 388 Q CB 0.992 29.745 28.738 0.024 0.000 1.225 388 Q HN 0.020 nan 8.270 nan 0.000 0.478 389 P HA -0.010 nan 4.420 nan 0.000 0.268 389 P C -0.537 176.741 177.300 -0.037 0.000 1.205 389 P CA -0.019 63.072 63.100 -0.015 0.000 0.771 389 P CB 0.464 32.148 31.700 -0.026 0.000 0.858 390 V N 4.366 124.249 119.914 -0.052 0.000 2.763 390 V HA -0.017 4.105 4.120 0.005 0.000 0.306 390 V C 0.985 177.040 176.094 -0.064 0.000 1.059 390 V CA 0.335 62.583 62.300 -0.087 0.000 1.138 390 V CB -0.179 31.596 31.823 -0.081 0.000 0.940 390 V HN 0.526 nan 8.190 nan 0.000 0.489 391 M N 5.277 124.832 119.600 -0.076 0.000 2.241 391 M HA 0.276 4.759 4.480 0.005 0.000 0.335 391 M C -2.170 174.118 176.300 -0.020 0.000 1.122 391 M CA -1.231 54.049 55.300 -0.034 0.000 1.164 391 M CB 0.389 32.977 32.600 -0.020 0.000 1.459 391 M HN 0.418 nan 8.290 nan 0.000 0.461 392 P HA 0.095 nan 4.420 nan 0.000 0.267 392 P C 0.572 177.877 177.300 0.008 0.000 1.200 392 P CA 0.702 63.804 63.100 0.002 0.000 0.772 392 P CB 0.555 32.261 31.700 0.010 0.000 0.855 393 G N 0.381 109.186 108.800 0.008 0.000 2.268 393 G HA2 -0.294 3.669 3.960 0.005 0.000 0.240 393 G HA3 -0.294 3.669 3.960 0.005 0.000 0.240 393 G C 0.991 175.900 174.900 0.016 0.000 1.010 393 G CA 0.275 45.384 45.100 0.015 0.000 0.618 393 G HN 0.393 nan 8.290 nan 0.000 0.516 394 V N 1.083 121.001 119.914 0.006 0.000 2.283 394 V HA 0.236 4.359 4.120 0.005 0.000 0.243 394 V C 1.768 177.862 176.094 0.001 0.000 1.039 394 V CA 1.978 64.281 62.300 0.005 0.000 1.016 394 V CB -0.334 31.471 31.823 -0.030 0.000 0.650 394 V HN 0.413 nan 8.190 nan 0.000 0.449 395 L N 0.257 121.476 121.223 -0.007 0.000 2.332 395 L HA 0.417 4.760 4.340 0.005 0.000 0.269 395 L C 0.419 177.288 176.870 -0.001 0.000 1.016 395 L CA -0.627 54.210 54.840 -0.005 0.000 0.809 395 L CB 1.106 43.159 42.059 -0.010 0.000 1.280 395 L HN 0.301 nan 8.230 nan 0.000 0.447 396 E N 0.942 121.142 120.200 0.001 0.000 2.390 396 E HA 0.121 4.473 4.350 0.005 0.000 0.261 396 E C 0.404 177.004 176.600 0.001 0.000 1.076 396 E CA 0.048 56.450 56.400 0.002 0.000 0.905 396 E CB 1.628 31.330 29.700 0.003 0.000 0.984 396 E HN 0.704 nan 8.360 nan 0.000 0.427 397 A N 3.200 126.021 122.820 0.002 0.000 1.972 397 A HA 0.190 4.513 4.320 0.005 0.000 0.219 397 A C 1.296 178.880 177.584 0.001 0.000 1.169 397 A CA 2.529 54.567 52.037 0.001 0.000 0.635 397 A CB -0.471 18.531 19.000 0.003 0.000 0.810 397 A HN 1.000 nan 8.150 nan 0.000 0.446 398 M N 0.000 119.601 119.600 0.002 0.000 2.572 398 M HA 0.000 4.483 4.480 0.005 0.000 0.227 398 M CA 0.000 nan 55.300 nan 0.000 0.988 398 M CB 0.000 nan 32.600 nan 0.000 1.302 398 M HN 0.000 nan 8.290 nan 0.000 0.411