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 3fxu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKLQTLQAL ICXXXXXXXX XXXXXXXXXX XXXXXAIQQL EDELKAPLLV DATA SEQUENCE XXXXXXSLTS FGQAFMKHAR LIVTESRRAQ EEIGQLRGRW EGHITFAASP DATA SEQUENCE AIALAALPLA LASFAREFPD VTVNVRDGMY PAVSPQLRDG TLDFALTAAH DATA SEQUENCE KHDIDTDLEA QPLYVSDVVI VGQRQHPMAN ATRLAELQEC RWAFSSAPRG DATA SEQUENCE PGAIIRNAFA RYGLPEPKLG LVCESFLALP GVVAHSDLLT TMPRTLYERN DATA SEQUENCE AFKDQLCSIP LQDALPNPTI YVLRRHDLPV TPAAAGLIRW IQHHAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 3.221 124.464 121.223 0.033 0.000 2.514 2 L HA 0.161 4.502 4.340 0.001 0.000 0.280 2 L C 0.060 176.957 176.870 0.045 0.000 1.223 2 L CA 0.388 55.262 54.840 0.056 0.000 0.864 2 L CB 0.252 42.373 42.059 0.102 0.000 1.118 2 L HN 0.595 nan 8.230 nan 0.000 0.494 3 K N 2.936 123.363 120.400 0.046 0.000 2.253 3 K HA 0.272 4.593 4.320 0.001 0.000 0.277 3 K C 0.834 177.464 176.600 0.051 0.000 1.053 3 K CA -0.507 55.803 56.287 0.038 0.000 0.892 3 K CB 0.900 33.416 32.500 0.027 0.000 1.102 3 K HN 0.573 nan 8.250 nan 0.000 0.469 4 L N 3.193 124.441 121.223 0.041 0.000 2.141 4 L HA -0.177 4.164 4.340 0.001 0.000 0.209 4 L C 2.386 179.279 176.870 0.038 0.000 1.094 4 L CA 1.141 56.005 54.840 0.042 0.000 0.763 4 L CB -0.338 41.737 42.059 0.027 0.000 0.908 4 L HN 0.815 nan 8.230 nan 0.000 0.437 5 Q N 0.066 119.885 119.800 0.031 0.000 2.170 5 Q HA -0.186 4.155 4.340 0.001 0.000 0.203 5 Q C 1.891 177.912 176.000 0.035 0.000 0.976 5 Q CA 1.980 57.799 55.803 0.027 0.000 0.858 5 Q CB 0.070 28.821 28.738 0.021 0.000 0.907 5 Q HN 0.413 nan 8.270 nan 0.000 0.433 6 T N 1.046 115.628 114.554 0.045 0.000 2.904 6 T HA -0.025 4.326 4.350 0.001 0.000 0.267 6 T C 1.706 176.454 174.700 0.080 0.000 1.059 6 T CA 0.724 62.856 62.100 0.054 0.000 1.137 6 T CB -0.027 68.871 68.868 0.051 0.000 0.879 6 T HN 0.256 nan 8.240 nan 0.000 0.467 7 L N 1.581 122.862 121.223 0.098 0.000 2.017 7 L HA -0.169 4.172 4.340 0.001 0.000 0.208 7 L C 2.936 179.848 176.870 0.071 0.000 1.073 7 L CA 1.476 56.386 54.840 0.118 0.000 0.745 7 L CB -0.918 41.194 42.059 0.088 0.000 0.894 7 L HN 0.456 nan 8.230 nan 0.000 0.432 8 Q N 0.075 119.900 119.800 0.042 0.000 2.508 8 Q HA -0.105 4.236 4.340 0.001 0.000 0.214 8 Q C 1.875 177.891 176.000 0.026 0.000 0.979 8 Q CA 1.266 57.083 55.803 0.023 0.000 0.911 8 Q CB -0.203 28.542 28.738 0.012 0.000 0.969 8 Q HN 0.501 nan 8.270 nan 0.000 0.504 9 A N 0.977 123.820 122.820 0.039 0.000 2.063 9 A HA 0.142 4.462 4.320 0.001 0.000 0.211 9 A C 1.922 179.533 177.584 0.045 0.000 1.177 9 A CA -0.167 51.891 52.037 0.035 0.000 0.759 9 A CB -0.203 18.816 19.000 0.031 0.000 0.857 9 A HN 0.351 nan 8.150 nan 0.000 0.468 10 L N 0.036 121.300 121.223 0.069 0.000 2.056 10 L HA -0.122 4.218 4.340 0.001 0.000 0.207 10 L C 2.290 179.203 176.870 0.072 0.000 1.078 10 L CA 1.415 56.307 54.840 0.087 0.000 0.749 10 L CB -0.317 41.837 42.059 0.158 0.000 0.901 10 L HN 0.415 nan 8.230 nan 0.000 0.433 11 I N -0.495 120.111 120.570 0.060 0.000 2.194 11 I HA -0.333 3.838 4.170 0.001 0.000 0.246 11 I C 2.059 178.190 176.117 0.024 0.000 1.093 11 I CA 0.489 61.810 61.300 0.035 0.000 1.355 11 I CB -0.494 37.515 38.000 0.016 0.000 1.046 11 I HN 0.391 nan 8.210 nan 0.000 0.413 37 I N 1.545 122.111 120.570 -0.006 0.000 2.252 37 I HA -0.174 3.996 4.170 0.001 0.000 0.245 37 I C 2.406 178.502 176.117 -0.035 0.000 1.102 37 I CA 1.479 62.769 61.300 -0.017 0.000 1.385 37 I CB -1.331 36.663 38.000 -0.010 0.000 1.064 37 I HN 0.361 nan 8.210 nan 0.000 0.414 38 Q N 0.618 120.401 119.800 -0.028 0.000 2.170 38 Q HA -0.197 4.144 4.340 0.001 0.000 0.203 38 Q C 2.172 178.146 176.000 -0.042 0.000 0.976 38 Q CA 1.309 57.092 55.803 -0.035 0.000 0.858 38 Q CB -0.308 28.415 28.738 -0.024 0.000 0.907 38 Q HN 0.617 nan 8.270 nan 0.000 0.433 39 Q N -0.172 119.608 119.800 -0.033 0.000 2.119 39 Q HA -0.119 4.222 4.340 0.001 0.000 0.201 39 Q C 2.074 178.045 176.000 -0.049 0.000 0.972 39 Q CA 0.726 56.509 55.803 -0.033 0.000 0.847 39 Q CB -0.042 28.684 28.738 -0.019 0.000 0.903 39 Q HN 0.183 nan 8.270 nan 0.000 0.433 40 L N 1.124 122.312 121.223 -0.058 0.000 2.056 40 L HA -0.148 4.193 4.340 0.001 0.000 0.207 40 L C 1.890 178.663 176.870 -0.162 0.000 1.078 40 L CA 1.759 56.540 54.840 -0.099 0.000 0.749 40 L CB -0.219 41.783 42.059 -0.095 0.000 0.901 40 L HN 0.133 nan 8.230 nan 0.000 0.433 41 E N -0.650 119.466 120.200 -0.140 0.000 2.110 41 E HA -0.218 4.133 4.350 0.001 0.000 0.193 41 E C 1.652 178.173 176.600 -0.132 0.000 0.988 41 E CA 1.313 57.623 56.400 -0.149 0.000 0.804 41 E CB -0.120 29.519 29.700 -0.103 0.000 0.745 41 E HN 0.608 nan 8.360 nan 0.000 0.458 42 D N 0.492 120.834 120.400 -0.097 0.000 2.149 42 D HA -0.136 4.504 4.640 0.001 0.000 0.201 42 D C 1.944 178.195 176.300 -0.082 0.000 0.972 42 D CA 0.802 54.754 54.000 -0.081 0.000 0.835 42 D CB 0.069 40.835 40.800 -0.056 0.000 0.966 42 D HN 0.082 nan 8.370 nan 0.000 0.476 43 E N 0.730 120.881 120.200 -0.082 0.000 2.077 43 E HA -0.149 4.202 4.350 0.001 0.000 0.193 43 E C 1.827 178.373 176.600 -0.091 0.000 0.989 43 E CA 0.804 57.161 56.400 -0.070 0.000 0.800 43 E CB -0.181 29.488 29.700 -0.051 0.000 0.746 43 E HN 0.079 nan 8.360 nan 0.000 0.452 44 L N 0.393 121.530 121.223 -0.144 0.000 2.270 44 L HA 0.183 4.523 4.340 0.001 0.000 0.210 44 L C 1.336 178.099 176.870 -0.179 0.000 1.104 44 L CA 1.092 55.828 54.840 -0.172 0.000 0.804 44 L CB -0.728 41.166 42.059 -0.275 0.000 0.937 44 L HN 0.245 nan 8.230 nan 0.000 0.450 45 K N -1.513 118.788 120.400 -0.166 0.000 3.281 45 K HA -0.181 4.140 4.320 0.001 0.000 0.295 45 K C -0.119 176.341 176.600 -0.233 0.000 1.233 45 K CA 0.649 56.840 56.287 -0.161 0.000 0.866 45 K CB -1.100 31.323 32.500 -0.127 0.000 1.265 45 K HN 0.370 nan 8.250 nan 0.000 0.482 46 A N 0.341 122.981 122.820 -0.299 0.000 2.454 46 A HA 0.716 5.036 4.320 0.001 0.000 0.302 46 A C -2.764 174.666 177.584 -0.257 0.000 1.079 46 A CA -1.369 50.394 52.037 -0.457 0.000 0.731 46 A CB 1.284 19.747 19.000 -0.896 0.000 1.299 46 A HN 0.007 nan 8.150 nan 0.000 0.413 47 P HA 0.280 nan 4.420 nan 0.000 0.276 47 P C -0.048 177.324 177.300 0.120 0.000 1.230 47 P CA 0.030 63.150 63.100 0.032 0.000 0.776 47 P CB 0.939 32.708 31.700 0.115 0.000 0.888 48 L N 1.863 123.109 121.223 0.038 0.000 2.537 48 L HA 0.267 4.608 4.340 0.001 0.000 0.224 48 L C 0.908 177.813 176.870 0.059 0.000 1.065 48 L CA 0.327 55.197 54.840 0.050 0.000 0.860 48 L CB 0.013 42.037 42.059 -0.057 0.000 1.086 48 L HN 0.264 nan 8.230 nan 0.000 0.482 49 L N -0.575 120.671 121.223 0.038 0.000 2.341 49 L HA 0.622 4.963 4.340 0.001 0.000 0.267 49 L C -0.679 176.210 176.870 0.032 0.000 1.009 49 L CA -0.561 54.299 54.840 0.033 0.000 0.819 49 L CB 2.904 44.976 42.059 0.021 0.000 1.323 49 L HN -0.288 nan 8.230 nan 0.000 0.425 58 L N 3.171 124.409 121.223 0.024 0.000 2.331 58 L HA 0.376 4.717 4.340 0.001 0.000 0.278 58 L C 1.340 178.223 176.870 0.021 0.000 1.106 58 L CA -0.436 54.426 54.840 0.037 0.000 0.824 58 L CB 0.721 42.810 42.059 0.051 0.000 1.142 58 L HN 0.834 nan 8.230 nan 0.000 0.443 59 T N -1.320 113.256 114.554 0.036 0.000 2.734 59 T HA -0.004 4.347 4.350 0.001 0.000 0.314 59 T C 1.411 176.067 174.700 -0.074 0.000 1.057 59 T CA -0.191 61.907 62.100 -0.004 0.000 1.047 59 T CB 0.898 69.820 68.868 0.091 0.000 0.991 59 T HN 0.753 nan 8.240 nan 0.000 0.540 60 S N 0.787 116.338 115.700 -0.247 0.000 2.402 60 S HA -0.177 4.294 4.470 0.001 0.000 0.233 60 S C 1.640 176.087 174.600 -0.254 0.000 1.030 60 S CA 1.192 59.208 58.200 -0.307 0.000 1.003 60 S CB -1.129 61.799 63.200 -0.453 0.000 0.813 60 S HN 0.677 nan 8.310 nan 0.000 0.477 61 F N 2.623 122.598 119.950 0.040 0.000 2.113 61 F HA 0.217 4.745 4.527 0.001 0.000 0.297 61 F C 2.961 178.824 175.800 0.105 0.000 1.103 61 F CA 0.393 58.429 58.000 0.060 0.000 1.248 61 F CB -1.464 37.546 39.000 0.017 0.000 0.999 61 F HN 0.345 nan 8.300 nan 0.000 0.475 62 G N -0.368 108.579 108.800 0.246 0.000 2.469 62 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 62 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 62 G C 1.656 176.680 174.900 0.207 0.000 1.150 62 G CA 0.699 45.925 45.100 0.210 0.000 0.763 62 G HN 0.252 nan 8.290 nan 0.000 0.561 63 Q N 0.320 120.192 119.800 0.121 0.000 2.046 63 Q HA -0.002 4.339 4.340 0.001 0.000 0.200 63 Q C 3.074 179.130 176.000 0.094 0.000 0.975 63 Q CA 1.400 57.250 55.803 0.078 0.000 0.836 63 Q CB -0.672 28.079 28.738 0.023 0.000 0.896 63 Q HN 0.445 nan 8.270 nan 0.000 0.428 64 A N 0.340 123.237 122.820 0.128 0.000 1.940 64 A HA -0.188 4.133 4.320 0.001 0.000 0.219 64 A C 1.918 179.647 177.584 0.241 0.000 1.176 64 A CA 1.279 53.408 52.037 0.154 0.000 0.631 64 A CB -0.822 18.294 19.000 0.194 0.000 0.814 64 A HN 0.360 nan 8.150 nan 0.000 0.446 65 F N -0.181 119.866 119.950 0.161 0.000 2.234 65 F HA -0.132 4.395 4.527 0.001 0.000 0.299 65 F C 2.195 178.077 175.800 0.136 0.000 1.087 65 F CA 1.506 59.624 58.000 0.197 0.000 1.340 65 F CB -0.129 38.956 39.000 0.141 0.000 1.031 65 F HN 0.082 nan 8.300 nan 0.000 0.500 66 M N 1.098 120.755 119.600 0.095 0.000 2.159 66 M HA -0.200 4.281 4.480 0.001 0.000 0.263 66 M C 2.181 178.400 176.300 -0.135 0.000 1.063 66 M CA 1.769 57.059 55.300 -0.017 0.000 1.110 66 M CB -1.250 31.375 32.600 0.042 0.000 1.374 66 M HN 0.283 nan 8.290 nan 0.000 0.411 67 K N -1.073 119.215 120.400 -0.188 0.000 2.057 67 K HA -0.181 4.140 4.320 0.001 0.000 0.207 67 K C 1.770 178.188 176.600 -0.303 0.000 1.049 67 K CA 1.367 57.500 56.287 -0.256 0.000 0.931 67 K CB -0.736 31.576 32.500 -0.314 0.000 0.714 67 K HN 0.361 nan 8.250 nan 0.000 0.440 68 H N 1.162 120.113 119.070 -0.198 0.000 2.353 68 H HA 0.017 4.574 4.556 0.001 0.000 0.300 68 H C 2.420 177.564 175.328 -0.307 0.000 1.090 68 H CA 1.656 57.555 56.048 -0.249 0.000 1.327 68 H CB -0.302 29.270 29.762 -0.317 0.000 1.383 68 H HN 0.464 nan 8.280 nan 0.000 0.508 69 A N 1.490 124.105 122.820 -0.342 0.000 1.933 69 A HA -0.167 4.154 4.320 0.001 0.000 0.218 69 A C 2.541 180.049 177.584 -0.127 0.000 1.175 69 A CA 1.190 53.054 52.037 -0.289 0.000 0.628 69 A CB -0.403 18.409 19.000 -0.312 0.000 0.814 69 A HN 0.280 nan 8.150 nan 0.000 0.444 70 R N -1.294 119.139 120.500 -0.112 0.000 2.073 70 R HA -0.118 4.223 4.340 0.001 0.000 0.234 70 R C 2.133 178.399 176.300 -0.057 0.000 1.134 70 R CA 1.503 57.561 56.100 -0.071 0.000 0.952 70 R CB -0.547 29.712 30.300 -0.068 0.000 0.850 70 R HN 0.487 nan 8.270 nan 0.000 0.433 71 L N 1.172 122.359 121.223 -0.060 0.000 2.017 71 L HA -0.147 4.194 4.340 0.001 0.000 0.208 71 L C 1.994 178.849 176.870 -0.025 0.000 1.073 71 L CA 1.627 56.447 54.840 -0.034 0.000 0.745 71 L CB -0.335 41.710 42.059 -0.023 0.000 0.894 71 L HN 0.130 nan 8.230 nan 0.000 0.432 72 I N -1.670 118.880 120.570 -0.033 0.000 2.163 72 I HA -0.317 3.854 4.170 0.001 0.000 0.243 72 I C 2.308 178.414 176.117 -0.019 0.000 1.085 72 I CA 1.448 62.733 61.300 -0.025 0.000 1.347 72 I CB -0.401 37.578 38.000 -0.034 0.000 1.044 72 I HN 0.080 nan 8.210 nan 0.000 0.408 73 V N 0.661 120.560 119.914 -0.026 0.000 2.307 73 V HA -0.282 3.839 4.120 0.001 0.000 0.245 73 V C 2.715 178.797 176.094 -0.020 0.000 1.045 73 V CA 2.487 64.775 62.300 -0.019 0.000 1.024 73 V CB -1.285 30.526 31.823 -0.020 0.000 0.651 73 V HN 0.661 nan 8.190 nan 0.000 0.449 74 T N -2.290 112.250 114.554 -0.023 0.000 2.777 74 T HA -0.196 4.155 4.350 0.001 0.000 0.266 74 T C 1.782 176.478 174.700 -0.006 0.000 1.040 74 T CA 1.355 63.444 62.100 -0.019 0.000 1.141 74 T CB -0.328 68.528 68.868 -0.020 0.000 0.868 74 T HN 0.364 nan 8.240 nan 0.000 0.444 75 E N 1.382 121.579 120.200 -0.005 0.000 2.077 75 E HA -0.053 4.297 4.350 0.001 0.000 0.193 75 E C 2.654 179.255 176.600 0.002 0.000 0.989 75 E CA 1.163 57.563 56.400 0.001 0.000 0.800 75 E CB -0.550 29.150 29.700 -0.001 0.000 0.746 75 E HN 0.578 nan 8.360 nan 0.000 0.452 76 S N 0.528 116.227 115.700 -0.001 0.000 2.356 76 S HA -0.166 4.304 4.470 0.001 0.000 0.223 76 S C 1.944 176.547 174.600 0.004 0.000 1.032 76 S CA 1.195 59.396 58.200 0.001 0.000 1.005 76 S CB -0.123 63.077 63.200 -0.000 0.000 0.867 76 S HN 0.241 nan 8.310 nan 0.000 0.449 77 R N 1.137 121.639 120.500 0.003 0.000 2.066 77 R HA 0.006 4.347 4.340 0.001 0.000 0.232 77 R C 2.412 178.730 176.300 0.029 0.000 1.131 77 R CA 1.132 57.240 56.100 0.013 0.000 0.955 77 R CB -0.169 30.128 30.300 -0.005 0.000 0.851 77 R HN 0.288 nan 8.270 nan 0.000 0.432 78 R N -0.014 120.502 120.500 0.026 0.000 2.105 78 R HA -0.119 4.222 4.340 0.001 0.000 0.239 78 R C 2.340 178.651 176.300 0.017 0.000 1.135 78 R CA 1.463 57.583 56.100 0.032 0.000 0.967 78 R CB -0.367 29.952 30.300 0.031 0.000 0.861 78 R HN 0.286 nan 8.270 nan 0.000 0.442 79 A N 0.859 123.684 122.820 0.009 0.000 1.883 79 A HA -0.277 4.044 4.320 0.001 0.000 0.217 79 A C 2.095 179.675 177.584 -0.006 0.000 1.186 79 A CA 1.593 53.630 52.037 -0.001 0.000 0.624 79 A CB -0.551 18.448 19.000 -0.001 0.000 0.822 79 A HN 0.381 nan 8.150 nan 0.000 0.444 80 Q N -0.532 119.269 119.800 0.001 0.000 2.079 80 Q HA -0.200 4.141 4.340 0.001 0.000 0.200 80 Q C 1.967 177.960 176.000 -0.011 0.000 0.974 80 Q CA 1.761 57.562 55.803 -0.003 0.000 0.840 80 Q CB -0.140 28.603 28.738 0.009 0.000 0.898 80 Q HN 0.784 nan 8.270 nan 0.000 0.430 81 E N 0.275 120.479 120.200 0.006 0.000 2.077 81 E HA -0.248 4.103 4.350 0.001 0.000 0.193 81 E C 1.898 178.462 176.600 -0.060 0.000 0.989 81 E CA 1.241 57.640 56.400 -0.003 0.000 0.800 81 E CB -0.079 29.651 29.700 0.051 0.000 0.746 81 E HN 0.443 nan 8.360 nan 0.000 0.452 82 E N 0.758 120.929 120.200 -0.048 0.000 2.085 82 E HA -0.223 4.128 4.350 0.001 0.000 0.194 82 E C 2.030 178.559 176.600 -0.118 0.000 0.994 82 E CA 1.068 57.420 56.400 -0.080 0.000 0.801 82 E CB 0.067 29.744 29.700 -0.038 0.000 0.743 82 E HN 0.122 nan 8.360 nan 0.000 0.453 83 I N 1.165 121.686 120.570 -0.082 0.000 2.226 83 I HA -0.159 4.012 4.170 0.001 0.000 0.245 83 I C 2.581 178.624 176.117 -0.123 0.000 1.100 83 I CA 1.550 62.800 61.300 -0.084 0.000 1.374 83 I CB -1.802 36.168 38.000 -0.050 0.000 1.057 83 I HN 0.291 nan 8.210 nan 0.000 0.413 84 G N 0.160 108.882 108.800 -0.129 0.000 2.418 84 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 84 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 84 G C 1.594 176.305 174.900 -0.314 0.000 1.158 84 G CA 0.423 45.427 45.100 -0.159 0.000 0.771 84 G HN 0.429 nan 8.290 nan 0.000 0.545 85 Q N -0.226 119.305 119.800 -0.448 0.000 2.124 85 Q HA 0.092 4.433 4.340 0.001 0.000 0.202 85 Q C 2.564 178.118 176.000 -0.744 0.000 0.977 85 Q CA 0.742 55.967 55.803 -0.964 0.000 0.850 85 Q CB -0.251 27.880 28.738 -1.012 0.000 0.901 85 Q HN 0.432 nan 8.270 nan 0.000 0.429 86 L N 0.249 121.260 121.223 -0.353 0.000 2.265 86 L HA -0.127 4.214 4.340 0.001 0.000 0.215 86 L C 1.714 178.516 176.870 -0.112 0.000 1.117 86 L CA 0.684 55.425 54.840 -0.165 0.000 0.782 86 L CB -0.191 41.814 42.059 -0.089 0.000 0.914 86 L HN 0.141 nan 8.230 nan 0.000 0.441 87 R N 0.176 120.586 120.500 -0.149 0.000 2.388 87 R HA 0.197 4.538 4.340 0.001 0.000 0.247 87 R C 1.170 177.430 176.300 -0.066 0.000 0.931 87 R CA 0.672 56.723 56.100 -0.082 0.000 1.082 87 R CB 0.276 30.533 30.300 -0.072 0.000 1.135 87 R HN 0.368 nan 8.270 nan 0.000 0.525 88 G N 1.862 110.588 108.800 -0.122 0.000 2.148 88 G HA2 -0.328 3.633 3.960 0.001 0.000 0.254 88 G HA3 -0.328 3.633 3.960 0.001 0.000 0.254 88 G C 0.195 175.091 174.900 -0.008 0.000 0.981 88 G CA 0.230 45.349 45.100 0.032 0.000 0.670 88 G HN 0.351 nan 8.290 nan 0.000 0.528 89 R N -0.086 120.296 120.500 -0.196 0.000 2.369 89 R HA 0.392 4.733 4.340 0.001 0.000 0.310 89 R C -0.491 175.709 176.300 -0.167 0.000 1.141 89 R CA -0.985 55.064 56.100 -0.085 0.000 1.116 89 R CB -0.111 30.152 30.300 -0.062 0.000 1.135 89 R HN 0.228 nan 8.270 nan 0.000 0.529 90 W N 4.183 125.529 121.300 0.076 0.000 1.664 90 W HA 0.229 4.889 4.660 0.001 0.000 0.428 90 W C -0.086 176.491 176.519 0.095 0.000 0.726 90 W CA -0.328 57.090 57.345 0.121 0.000 1.774 90 W CB 0.366 29.943 29.460 0.194 0.000 1.801 90 W HN 0.376 nan 8.180 nan 0.000 0.243 91 E N 0.285 120.576 120.200 0.152 0.000 2.320 91 E HA 0.824 5.175 4.350 0.001 0.000 0.264 91 E C 0.406 177.037 176.600 0.052 0.000 0.923 91 E CA -0.876 55.578 56.400 0.091 0.000 0.796 91 E CB 2.338 32.065 29.700 0.045 0.000 1.262 91 E HN 0.220 nan 8.360 nan 0.000 0.428 92 G N 0.463 109.244 108.800 -0.032 0.000 2.325 92 G HA2 0.036 3.997 3.960 0.001 0.000 0.285 92 G HA3 0.036 3.997 3.960 0.001 0.000 0.285 92 G C -1.808 172.947 174.900 -0.241 0.000 1.303 92 G CA -1.003 44.073 45.100 -0.039 0.000 0.970 92 G HN 0.519 nan 8.290 nan 0.000 0.490 93 H N -1.135 117.991 119.070 0.093 0.000 2.717 93 H HA 0.785 5.341 4.556 0.001 0.000 0.366 93 H C -0.275 175.102 175.328 0.081 0.000 1.132 93 H CA -0.506 55.594 56.048 0.086 0.000 1.180 93 H CB 1.868 31.663 29.762 0.055 0.000 1.678 93 H HN 0.562 nan 8.280 nan 0.000 0.537 94 I N 1.848 122.528 120.570 0.183 0.000 2.499 94 I HA 0.358 4.529 4.170 0.001 0.000 0.288 94 I C -0.684 175.497 176.117 0.106 0.000 1.048 94 I CA -0.467 60.902 61.300 0.116 0.000 1.062 94 I CB 2.284 40.320 38.000 0.061 0.000 1.238 94 I HN 0.513 nan 8.210 nan 0.000 0.426 95 T N 6.335 120.910 114.554 0.036 0.000 2.841 95 T HA 0.719 5.070 4.350 0.001 0.000 0.285 95 T C -0.791 173.841 174.700 -0.112 0.000 0.991 95 T CA -0.503 61.581 62.100 -0.026 0.000 0.966 95 T CB 1.103 69.949 68.868 -0.037 0.000 0.962 95 T HN 0.459 nan 8.240 nan 0.000 0.438 96 F N 0.561 120.286 119.950 -0.376 0.000 2.662 96 F HA 0.917 5.444 4.527 0.001 0.000 0.312 96 F C -1.124 174.520 175.800 -0.260 0.000 1.113 96 F CA -1.604 56.069 58.000 -0.545 0.000 0.951 96 F CB 0.854 39.087 39.000 -1.278 0.000 1.344 96 F HN 0.653 nan 8.300 nan 0.000 0.462 97 A N 1.353 124.092 122.820 -0.136 0.000 2.337 97 A HA 0.979 5.300 4.320 0.001 0.000 0.331 97 A C -1.189 176.455 177.584 0.100 0.000 1.137 97 A CA -0.433 51.537 52.037 -0.111 0.000 0.807 97 A CB 1.158 20.145 19.000 -0.023 0.000 1.250 97 A HN 1.888 nan 8.150 nan 0.000 0.468 98 A N 1.020 123.864 122.820 0.040 0.000 2.427 98 A HA 0.701 5.022 4.320 0.001 0.000 0.298 98 A C 0.129 177.750 177.584 0.062 0.000 1.036 98 A CA 0.098 52.216 52.037 0.134 0.000 0.701 98 A CB 0.885 19.986 19.000 0.170 0.000 1.250 98 A HN 1.957 nan 8.150 nan 0.000 0.412 99 S N 2.540 118.274 115.700 0.058 0.000 2.624 99 S HA 0.497 4.968 4.470 0.001 0.000 0.263 99 S C -1.828 172.726 174.600 -0.076 0.000 1.287 99 S CA -0.763 57.432 58.200 -0.009 0.000 0.990 99 S CB 0.469 63.657 63.200 -0.019 0.000 0.950 99 S HN 0.376 nan 8.310 nan 0.000 0.561 100 P HA -0.065 nan 4.420 nan 0.000 0.215 100 P C 1.613 178.807 177.300 -0.177 0.000 1.157 100 P CA 2.001 64.974 63.100 -0.211 0.000 0.868 100 P CB -0.304 31.109 31.700 -0.479 0.000 0.788 101 A N -0.648 122.034 122.820 -0.229 0.000 1.902 101 A HA -0.180 4.141 4.320 0.001 0.000 0.217 101 A C 2.135 179.612 177.584 -0.179 0.000 1.181 101 A CA 1.405 53.315 52.037 -0.211 0.000 0.623 101 A CB -1.536 17.296 19.000 -0.279 0.000 0.818 101 A HN 0.028 nan 8.150 nan 0.000 0.443 102 I N 0.184 120.667 120.570 -0.145 0.000 2.163 102 I HA -0.253 3.917 4.170 0.001 0.000 0.243 102 I C 2.923 179.062 176.117 0.037 0.000 1.085 102 I CA 1.367 62.648 61.300 -0.032 0.000 1.347 102 I CB -1.517 36.516 38.000 0.055 0.000 1.044 102 I HN 0.362 nan 8.210 nan 0.000 0.408 103 A N 0.013 122.848 122.820 0.024 0.000 1.972 103 A HA -0.140 4.181 4.320 0.001 0.000 0.219 103 A C 2.360 179.963 177.584 0.031 0.000 1.169 103 A CA 1.317 53.381 52.037 0.044 0.000 0.635 103 A CB -0.630 18.381 19.000 0.019 0.000 0.810 103 A HN 0.449 nan 8.150 nan 0.000 0.446 104 L N -2.128 119.097 121.223 0.004 0.000 2.307 104 L HA 0.102 4.443 4.340 0.001 0.000 0.211 104 L C 2.596 179.475 176.870 0.016 0.000 1.099 104 L CA 0.662 55.505 54.840 0.005 0.000 0.816 104 L CB -0.224 41.829 42.059 -0.011 0.000 0.952 104 L HN 0.454 nan 8.230 nan 0.000 0.455 105 A N -0.320 122.515 122.820 0.025 0.000 2.182 105 A HA 0.363 4.683 4.320 0.001 0.000 0.222 105 A C 2.212 179.853 177.584 0.096 0.000 1.904 105 A CA 0.704 52.776 52.037 0.059 0.000 0.808 105 A CB -0.840 18.201 19.000 0.069 0.000 1.404 105 A HN 0.140 nan 8.150 nan 0.000 0.587 106 A N -0.896 122.021 122.820 0.160 0.000 1.968 106 A HA 0.117 4.438 4.320 0.001 0.000 0.217 106 A C 2.066 179.725 177.584 0.125 0.000 1.169 106 A CA 1.552 53.703 52.037 0.191 0.000 0.638 106 A CB -0.580 18.607 19.000 0.311 0.000 0.812 106 A HN 0.497 nan 8.150 nan 0.000 0.446 107 L N 0.249 121.548 121.223 0.127 0.000 2.046 107 L HA -0.033 4.307 4.340 0.001 0.000 0.208 107 L C -0.745 176.173 176.870 0.080 0.000 1.077 107 L CA 2.115 57.038 54.840 0.138 0.000 0.747 107 L CB -1.009 41.160 42.059 0.183 0.000 0.896 107 L HN 0.163 nan 8.230 nan 0.000 0.432 108 P HA -0.164 nan 4.420 nan 0.000 0.215 108 P C 2.039 179.299 177.300 -0.066 0.000 1.153 108 P CA 1.484 64.586 63.100 0.003 0.000 0.853 108 P CB 0.020 31.718 31.700 -0.003 0.000 0.788 109 L N -1.359 119.770 121.223 -0.156 0.000 2.109 109 L HA -0.095 4.245 4.340 0.001 0.000 0.207 109 L C 2.462 179.006 176.870 -0.542 0.000 1.086 109 L CA 1.432 56.024 54.840 -0.413 0.000 0.760 109 L CB -1.072 40.633 42.059 -0.591 0.000 0.910 109 L HN -0.061 nan 8.230 nan 0.000 0.437 110 A N 0.010 122.679 122.820 -0.251 0.000 1.929 110 A HA -0.100 4.220 4.320 0.001 0.000 0.216 110 A C 2.237 179.882 177.584 0.101 0.000 1.176 110 A CA 1.114 53.222 52.037 0.118 0.000 0.628 110 A CB -0.557 18.617 19.000 0.289 0.000 0.816 110 A HN 0.323 nan 8.150 nan 0.000 0.444 111 L N -0.740 120.530 121.223 0.079 0.000 2.056 111 L HA -0.179 4.162 4.340 0.001 0.000 0.207 111 L C 3.112 180.036 176.870 0.090 0.000 1.078 111 L CA 0.989 55.910 54.840 0.134 0.000 0.749 111 L CB -0.564 41.581 42.059 0.144 0.000 0.901 111 L HN 0.438 nan 8.230 nan 0.000 0.433 112 A N -0.400 122.408 122.820 -0.020 0.000 1.883 112 A HA -0.215 4.105 4.320 0.001 0.000 0.217 112 A C 2.506 179.985 177.584 -0.174 0.000 1.186 112 A CA 2.268 54.260 52.037 -0.076 0.000 0.624 112 A CB -0.705 18.234 19.000 -0.101 0.000 0.822 112 A HN 0.387 nan 8.150 nan 0.000 0.444 113 S N -1.200 114.309 115.700 -0.319 0.000 2.368 113 S HA -0.117 4.354 4.470 0.001 0.000 0.225 113 S C 1.667 175.767 174.600 -0.833 0.000 1.030 113 S CA 1.384 59.139 58.200 -0.742 0.000 0.999 113 S CB -0.521 61.918 63.200 -1.267 0.000 0.844 113 S HN 0.610 nan 8.310 nan 0.000 0.459 114 F N 2.626 122.218 119.950 -0.596 0.000 2.134 114 F HA -0.092 4.435 4.527 0.001 0.000 0.299 114 F C 2.301 178.128 175.800 0.045 0.000 1.097 114 F CA 1.062 58.991 58.000 -0.119 0.000 1.264 114 F CB -0.604 38.470 39.000 0.123 0.000 1.001 114 F HN 0.179 nan 8.300 nan 0.000 0.479 115 A N 0.514 123.349 122.820 0.026 0.000 1.969 115 A HA -0.139 4.182 4.320 0.001 0.000 0.218 115 A C 2.317 179.812 177.584 -0.148 0.000 1.169 115 A CA 1.415 53.439 52.037 -0.021 0.000 0.635 115 A CB -0.638 18.398 19.000 0.060 0.000 0.810 115 A HN 0.456 nan 8.150 nan 0.000 0.445 116 R N -0.801 119.578 120.500 -0.202 0.000 2.075 116 R HA -0.115 4.225 4.340 0.001 0.000 0.232 116 R C 2.243 178.372 176.300 -0.285 0.000 1.126 116 R CA 1.520 57.491 56.100 -0.215 0.000 0.963 116 R CB -0.206 29.962 30.300 -0.221 0.000 0.858 116 R HN 0.766 nan 8.270 nan 0.000 0.435 117 E N -0.216 119.752 120.200 -0.387 0.000 2.158 117 E HA -0.072 4.278 4.350 0.001 0.000 0.191 117 E C -0.349 175.687 176.600 -0.940 0.000 0.982 117 E CA 0.664 56.693 56.400 -0.619 0.000 0.823 117 E CB 0.340 29.677 29.700 -0.604 0.000 0.766 117 E HN 0.137 nan 8.360 nan 0.000 0.468 118 F N 0.497 120.123 119.950 -0.539 0.000 2.523 118 F HA 0.313 4.840 4.527 0.001 0.000 0.322 118 F C -1.936 173.672 175.800 -0.320 0.000 1.361 118 F CA -2.026 55.660 58.000 -0.524 0.000 1.151 118 F CB 1.516 39.971 39.000 -0.908 0.000 1.391 118 F HN -0.011 nan 8.300 nan 0.000 0.566 119 P HA -0.126 nan 4.420 nan 0.000 0.220 119 P C 0.518 177.844 177.300 0.044 0.000 1.148 119 P CA 1.416 64.502 63.100 -0.024 0.000 0.803 119 P CB 0.418 32.094 31.700 -0.040 0.000 0.782 120 D N -0.962 119.489 120.400 0.084 0.000 2.369 120 D HA 0.081 4.721 4.640 0.001 0.000 0.211 120 D C 0.288 176.656 176.300 0.114 0.000 1.077 120 D CA 0.054 54.112 54.000 0.096 0.000 0.842 120 D CB 0.533 41.393 40.800 0.100 0.000 0.947 120 D HN 0.030 nan 8.370 nan 0.000 0.509 121 V N 1.475 121.493 119.914 0.173 0.000 2.498 121 V HA 0.142 4.263 4.120 0.001 0.000 0.279 121 V C 0.651 176.842 176.094 0.161 0.000 1.048 121 V CA -0.168 62.248 62.300 0.193 0.000 0.967 121 V CB 1.575 33.618 31.823 0.366 0.000 0.988 121 V HN -0.033 nan 8.190 nan 0.000 0.473 122 T N 5.166 119.727 114.554 0.012 0.000 2.749 122 T HA 0.439 4.790 4.350 0.001 0.000 0.295 122 T C -0.139 174.628 174.700 0.112 0.000 0.936 122 T CA -0.212 61.903 62.100 0.025 0.000 1.060 122 T CB 0.944 69.754 68.868 -0.097 0.000 0.904 122 T HN 0.378 nan 8.240 nan 0.000 0.500 123 V N 4.476 124.482 119.914 0.153 0.000 2.483 123 V HA 0.521 4.642 4.120 0.001 0.000 0.295 123 V C 0.107 176.266 176.094 0.108 0.000 1.035 123 V CA -0.990 61.405 62.300 0.159 0.000 0.896 123 V CB 1.734 33.675 31.823 0.196 0.000 0.986 123 V HN 0.785 nan 8.190 nan 0.000 0.447 124 N N 3.081 121.819 118.700 0.063 0.000 2.491 124 N HA 0.406 5.147 4.740 0.001 0.000 0.274 124 N C -1.503 173.854 175.510 -0.255 0.000 1.023 124 N CA -0.152 52.870 53.050 -0.045 0.000 0.902 124 N CB 2.067 40.543 38.487 -0.019 0.000 1.267 124 N HN 0.514 nan 8.380 nan 0.000 0.503 125 V N 4.852 124.556 119.914 -0.350 0.000 2.513 125 V HA 0.728 4.848 4.120 0.001 0.000 0.299 125 V C -0.504 175.340 176.094 -0.417 0.000 1.035 125 V CA -0.555 61.316 62.300 -0.715 0.000 0.889 125 V CB 1.199 32.576 31.823 -0.743 0.000 0.988 125 V HN 0.783 nan 8.190 nan 0.000 0.440 126 R N 3.536 123.777 120.500 -0.431 0.000 2.888 126 R HA 0.640 4.981 4.340 0.001 0.000 0.264 126 R C -1.318 174.879 176.300 -0.171 0.000 1.045 126 R CA -1.010 54.955 56.100 -0.225 0.000 0.962 126 R CB 1.394 31.596 30.300 -0.163 0.000 1.210 126 R HN 0.517 nan 8.270 nan 0.000 0.479 127 D N -0.365 119.986 120.400 -0.082 0.000 2.339 127 D HA 0.457 5.098 4.640 0.001 0.000 0.245 127 D C -0.028 176.265 176.300 -0.010 0.000 1.115 127 D CA 0.559 54.543 54.000 -0.026 0.000 0.917 127 D CB 1.643 42.453 40.800 0.018 0.000 1.192 127 D HN 0.730 nan 8.370 nan 0.000 0.428 128 G N -0.071 108.746 108.800 0.028 0.000 2.556 128 G HA2 0.446 4.406 3.960 0.001 0.000 0.294 128 G HA3 0.446 4.406 3.960 0.001 0.000 0.294 128 G C -1.600 173.352 174.900 0.087 0.000 1.516 128 G CA -0.752 44.378 45.100 0.049 0.000 0.824 128 G HN 0.393 nan 8.290 nan 0.000 0.535 129 M N 1.011 120.672 119.600 0.101 0.000 2.501 129 M HA 0.636 5.117 4.480 0.001 0.000 0.293 129 M C -1.426 174.964 176.300 0.150 0.000 1.192 129 M CA -1.014 54.370 55.300 0.139 0.000 0.886 129 M CB 2.362 35.051 32.600 0.148 0.000 1.710 129 M HN 0.646 nan 8.290 nan 0.000 0.457 130 Y N 5.206 125.554 120.300 0.081 0.000 2.497 130 Y HA 0.285 4.836 4.550 0.001 0.000 0.334 130 Y C -1.809 174.134 175.900 0.072 0.000 1.199 130 Y CA -0.715 57.429 58.100 0.074 0.000 1.425 130 Y CB 0.846 39.355 38.460 0.083 0.000 1.291 130 Y HN 0.441 nan 8.280 nan 0.000 0.562 131 P HA 0.122 nan 4.420 nan 0.000 0.261 131 P C 0.565 177.596 177.300 -0.449 0.000 1.268 131 P CA 0.853 63.288 63.100 -1.109 0.000 0.833 131 P CB 0.188 31.305 31.700 -0.972 0.000 1.231 132 A N 1.164 123.866 122.820 -0.196 0.000 1.978 132 A HA -0.151 4.170 4.320 0.001 0.000 0.220 132 A C 2.160 179.707 177.584 -0.060 0.000 1.170 132 A CA 2.200 54.180 52.037 -0.096 0.000 0.636 132 A CB -1.632 17.346 19.000 -0.035 0.000 0.810 132 A HN 0.201 nan 8.150 nan 0.000 0.448 133 V N -2.778 117.123 119.914 -0.021 0.000 2.970 133 V HA -0.111 4.009 4.120 0.001 0.000 0.260 133 V C 2.044 178.161 176.094 0.037 0.000 1.100 133 V CA 2.011 64.332 62.300 0.035 0.000 1.122 133 V CB -1.042 30.847 31.823 0.109 0.000 0.721 133 V HN 0.360 nan 8.190 nan 0.000 0.483 134 S N 1.773 117.471 115.700 -0.003 0.000 2.365 134 S HA -0.087 4.384 4.470 0.001 0.000 0.225 134 S C 0.052 174.662 174.600 0.018 0.000 1.039 134 S CA 2.260 60.483 58.200 0.038 0.000 1.033 134 S CB -1.491 61.701 63.200 -0.013 0.000 0.887 134 S HN 0.590 nan 8.310 nan 0.000 0.447 135 P HA -0.030 nan 4.420 nan 0.000 0.218 135 P C 1.114 178.403 177.300 -0.017 0.000 1.149 135 P CA 1.048 64.135 63.100 -0.023 0.000 0.817 135 P CB -0.025 31.652 31.700 -0.038 0.000 0.785 136 Q N -1.162 118.634 119.800 -0.008 0.000 2.311 136 Q HA 0.066 4.406 4.340 0.001 0.000 0.203 136 Q C 2.006 178.012 176.000 0.010 0.000 0.954 136 Q CA 0.790 56.588 55.803 -0.007 0.000 0.885 136 Q CB -0.736 27.995 28.738 -0.011 0.000 0.963 136 Q HN 0.242 nan 8.270 nan 0.000 0.471 137 L N -0.537 120.708 121.223 0.036 0.000 2.109 137 L HA -0.084 4.257 4.340 0.001 0.000 0.207 137 L C 2.228 179.122 176.870 0.039 0.000 1.086 137 L CA 1.031 55.904 54.840 0.056 0.000 0.760 137 L CB -0.184 41.933 42.059 0.096 0.000 0.910 137 L HN 0.123 nan 8.230 nan 0.000 0.437 138 R N 0.347 120.862 120.500 0.025 0.000 2.115 138 R HA -0.138 4.202 4.340 0.001 0.000 0.226 138 R C 1.417 177.710 176.300 -0.012 0.000 1.100 138 R CA 1.495 57.601 56.100 0.011 0.000 0.980 138 R CB -0.183 30.117 30.300 0.000 0.000 0.875 138 R HN 0.477 nan 8.270 nan 0.000 0.445 139 D N -1.438 118.946 120.400 -0.026 0.000 2.328 139 D HA 0.061 4.702 4.640 0.001 0.000 0.221 139 D C 1.007 177.290 176.300 -0.029 0.000 1.072 139 D CA 0.651 54.624 54.000 -0.045 0.000 0.850 139 D CB 0.376 41.136 40.800 -0.068 0.000 0.922 139 D HN 0.229 nan 8.370 nan 0.000 0.516 140 G N 0.220 109.014 108.800 -0.009 0.000 2.184 140 G HA2 -0.384 3.576 3.960 0.001 0.000 0.264 140 G HA3 -0.384 3.576 3.960 0.001 0.000 0.264 140 G C 1.199 176.094 174.900 -0.008 0.000 0.975 140 G CA 1.030 46.130 45.100 -0.001 0.000 0.642 140 G HN 0.542 nan 8.290 nan 0.000 0.536 141 T N -1.439 113.105 114.554 -0.017 0.000 2.951 141 T HA 0.352 4.702 4.350 0.001 0.000 0.268 141 T C 1.130 175.815 174.700 -0.026 0.000 1.073 141 T CA 1.058 63.142 62.100 -0.026 0.000 1.134 141 T CB 0.251 69.100 68.868 -0.033 0.000 0.884 141 T HN 0.454 nan 8.240 nan 0.000 0.479 142 L N 1.416 122.629 121.223 -0.016 0.000 2.313 142 L HA 0.436 4.776 4.340 0.001 0.000 0.283 142 L C 0.382 177.251 176.870 -0.003 0.000 1.013 142 L CA -0.747 54.076 54.840 -0.029 0.000 0.816 142 L CB 1.814 43.862 42.059 -0.019 0.000 1.236 142 L HN -0.080 nan 8.230 nan 0.000 0.419 143 D N 2.182 122.560 120.400 -0.037 0.000 2.144 143 D HA -0.038 4.603 4.640 0.001 0.000 0.200 143 D C -0.404 176.017 176.300 0.201 0.000 0.978 143 D CA 1.908 55.944 54.000 0.060 0.000 0.833 143 D CB 0.172 41.018 40.800 0.077 0.000 0.961 143 D HN 0.374 nan 8.370 nan 0.000 0.470 144 F N -2.590 117.428 119.950 0.113 0.000 2.807 144 F HA 0.709 5.237 4.527 0.001 0.000 0.316 144 F C -1.869 174.032 175.800 0.169 0.000 1.162 144 F CA -1.833 56.232 58.000 0.108 0.000 0.910 144 F CB 0.978 40.011 39.000 0.055 0.000 1.314 144 F HN -0.239 nan 8.300 nan 0.000 0.454 145 A N 1.672 124.739 122.820 0.413 0.000 2.414 145 A HA 0.839 5.160 4.320 0.001 0.000 0.306 145 A C -1.819 175.995 177.584 0.382 0.000 1.054 145 A CA -0.900 51.340 52.037 0.338 0.000 0.724 145 A CB 1.550 20.685 19.000 0.226 0.000 1.267 145 A HN 0.852 nan 8.150 nan 0.000 0.418 146 L N 1.925 123.368 121.223 0.366 0.000 2.276 146 L HA 0.731 5.072 4.340 0.001 0.000 0.286 146 L C 0.078 177.067 176.870 0.198 0.000 1.024 146 L CA -0.220 54.791 54.840 0.286 0.000 0.826 146 L CB 1.463 43.712 42.059 0.316 0.000 1.211 146 L HN 0.769 nan 8.230 nan 0.000 0.422 147 T N 1.657 116.315 114.554 0.173 0.000 2.957 147 T HA 0.609 4.960 4.350 0.001 0.000 0.336 147 T C -0.753 174.030 174.700 0.139 0.000 1.462 147 T CA -0.273 61.912 62.100 0.142 0.000 1.073 147 T CB 1.431 70.411 68.868 0.187 0.000 1.319 147 T HN 0.623 nan 8.240 nan 0.000 0.485 148 A N 2.156 125.026 122.820 0.084 0.000 2.520 148 A HA 0.724 5.044 4.320 0.001 0.000 0.235 148 A C 0.577 178.253 177.584 0.153 0.000 1.065 148 A CA 0.403 52.486 52.037 0.077 0.000 0.764 148 A CB -0.457 18.550 19.000 0.011 0.000 1.002 148 A HN 1.797 nan 8.150 nan 0.000 0.502 149 A N 1.598 124.521 122.820 0.170 0.000 2.605 149 A HA 0.595 4.916 4.320 0.001 0.000 0.294 149 A C -0.823 176.825 177.584 0.106 0.000 1.062 149 A CA -0.716 51.395 52.037 0.123 0.000 0.682 149 A CB 0.618 19.539 19.000 -0.131 0.000 1.278 149 A HN 0.899 nan 8.150 nan 0.000 0.410 150 H N 1.850 120.984 119.070 0.106 0.000 2.800 150 H HA 0.154 4.711 4.556 0.001 0.000 0.291 150 H C 1.061 176.409 175.328 0.033 0.000 1.076 150 H CA 0.327 56.441 56.048 0.110 0.000 1.452 150 H CB 1.735 31.556 29.762 0.100 0.000 1.461 150 H HN 0.887 nan 8.280 nan 0.000 0.488 151 K N 2.776 123.257 120.400 0.135 0.000 2.059 151 K HA -0.245 4.075 4.320 0.001 0.000 0.212 151 K C 0.919 177.474 176.600 -0.074 0.000 1.050 151 K CA 1.687 57.929 56.287 -0.075 0.000 0.927 151 K CB 0.085 32.588 32.500 0.004 0.000 0.714 151 K HN 0.598 nan 8.250 nan 0.000 0.447 152 H N 0.000 119.073 119.070 0.005 0.000 2.546 152 H HA -0.018 4.539 4.556 0.001 0.000 0.277 152 H C 0.981 176.312 175.328 0.006 0.000 1.004 152 H CA 1.260 57.308 56.048 -0.001 0.000 1.231 152 H CB 0.147 29.917 29.762 0.014 0.000 1.382 152 H HN 0.346 nan 8.280 nan 0.000 0.580 153 D N -0.087 120.392 120.400 0.131 0.000 2.333 153 D HA 0.032 4.673 4.640 0.001 0.000 0.208 153 D C 0.349 176.716 176.300 0.112 0.000 0.984 153 D CA 0.228 54.308 54.000 0.133 0.000 0.873 153 D CB 0.197 41.121 40.800 0.206 0.000 0.935 153 D HN 0.330 nan 8.370 nan 0.000 0.521 154 I N 2.537 123.072 120.570 -0.059 0.000 2.517 154 I HA -0.043 4.128 4.170 0.001 0.000 0.285 154 I C 0.422 176.519 176.117 -0.032 0.000 1.106 154 I CA -0.272 60.923 61.300 -0.176 0.000 1.402 154 I CB 0.431 38.184 38.000 -0.412 0.000 1.399 154 I HN -0.264 nan 8.210 nan 0.000 0.535 155 D N 4.291 124.751 120.400 0.101 0.000 2.525 155 D HA -0.102 4.539 4.640 0.001 0.000 0.235 155 D C 1.319 177.625 176.300 0.009 0.000 1.137 155 D CA 0.434 54.480 54.000 0.075 0.000 0.868 155 D CB 0.995 41.867 40.800 0.120 0.000 1.180 155 D HN 0.566 nan 8.370 nan 0.000 0.465 156 T N 0.783 115.336 114.554 -0.001 0.000 2.929 156 T HA -0.174 4.177 4.350 0.001 0.000 0.271 156 T C 1.090 175.779 174.700 -0.018 0.000 1.085 156 T CA 1.376 63.460 62.100 -0.027 0.000 1.125 156 T CB -0.001 68.855 68.868 -0.020 0.000 0.874 156 T HN 0.454 nan 8.240 nan 0.000 0.494 157 D N 0.244 120.655 120.400 0.018 0.000 2.349 157 D HA 0.047 4.687 4.640 0.001 0.000 0.224 157 D C 0.530 176.870 176.300 0.067 0.000 1.029 157 D CA 0.059 54.088 54.000 0.048 0.000 0.879 157 D CB -0.358 40.475 40.800 0.055 0.000 0.906 157 D HN 0.415 nan 8.370 nan 0.000 0.528 158 L N 1.282 122.523 121.223 0.031 0.000 2.322 158 L HA 0.350 4.691 4.340 0.001 0.000 0.279 158 L C 0.509 177.363 176.870 -0.027 0.000 1.036 158 L CA -1.055 53.804 54.840 0.032 0.000 0.807 158 L CB 1.572 43.647 42.059 0.027 0.000 1.226 158 L HN -0.004 nan 8.230 nan 0.000 0.433 159 E N 1.954 122.164 120.200 0.016 0.000 2.242 159 E HA 0.713 5.064 4.350 0.001 0.000 0.275 159 E C -1.019 175.543 176.600 -0.064 0.000 1.002 159 E CA -0.987 55.389 56.400 -0.041 0.000 0.841 159 E CB 2.054 31.797 29.700 0.071 0.000 1.109 159 E HN 0.574 nan 8.360 nan 0.000 0.394 160 A N 3.121 125.865 122.820 -0.127 0.000 2.340 160 A HA 0.215 4.536 4.320 0.001 0.000 0.297 160 A C -0.869 176.732 177.584 0.028 0.000 1.195 160 A CA -0.727 51.214 52.037 -0.160 0.000 0.769 160 A CB 1.296 19.947 19.000 -0.583 0.000 1.163 160 A HN 0.671 nan 8.150 nan 0.000 0.472 161 Q N 3.809 123.700 119.800 0.151 0.000 2.347 161 Q HA 0.436 4.776 4.340 0.001 0.000 0.262 161 Q C -2.656 173.479 176.000 0.226 0.000 0.980 161 Q CA -2.127 53.767 55.803 0.152 0.000 0.867 161 Q CB 1.478 30.244 28.738 0.047 0.000 1.242 161 Q HN 0.384 nan 8.270 nan 0.000 0.453 162 P HA -0.085 nan 4.420 nan 0.000 0.265 162 P C -0.426 176.821 177.300 -0.088 0.000 1.193 162 P CA 0.087 63.131 63.100 -0.093 0.000 0.765 162 P CB 0.763 32.404 31.700 -0.097 0.000 0.823 163 L N 3.882 125.031 121.223 -0.122 0.000 2.586 163 L HA 0.437 4.778 4.340 0.001 0.000 0.204 163 L C -0.506 176.328 176.870 -0.061 0.000 1.053 163 L CA 1.079 55.892 54.840 -0.046 0.000 0.856 163 L CB 0.027 42.117 42.059 0.051 0.000 1.192 163 L HN 0.228 nan 8.230 nan 0.000 0.484 164 Y N -1.197 119.009 120.300 -0.158 0.000 2.519 164 Y HA 0.537 5.087 4.550 0.001 0.000 0.336 164 Y C -1.084 174.723 175.900 -0.156 0.000 1.089 164 Y CA -1.140 56.886 58.100 -0.123 0.000 1.025 164 Y CB 1.942 40.347 38.460 -0.091 0.000 1.318 164 Y HN -0.350 nan 8.280 nan 0.000 0.452 165 V N 4.724 124.714 119.914 0.125 0.000 2.350 165 V HA 0.457 4.578 4.120 0.001 0.000 0.276 165 V C -0.069 176.082 176.094 0.096 0.000 1.028 165 V CA -0.503 61.823 62.300 0.043 0.000 0.860 165 V CB 1.061 32.879 31.823 -0.008 0.000 0.990 165 V HN 0.803 nan 8.190 nan 0.000 0.453 166 S N 3.400 119.108 115.700 0.013 0.000 2.738 166 S HA 0.555 5.026 4.470 0.001 0.000 0.284 166 S C -0.697 173.897 174.600 -0.010 0.000 1.146 166 S CA -0.750 57.436 58.200 -0.022 0.000 0.997 166 S CB 1.970 65.097 63.200 -0.123 0.000 1.081 166 S HN 0.660 nan 8.310 nan 0.000 0.553 167 D N -0.042 120.350 120.400 -0.013 0.000 2.649 167 D HA 0.534 5.175 4.640 0.001 0.000 0.249 167 D C -1.443 174.856 176.300 -0.002 0.000 1.112 167 D CA -0.312 53.690 54.000 0.003 0.000 0.850 167 D CB 2.231 43.044 40.800 0.021 0.000 1.399 167 D HN 0.386 nan 8.370 nan 0.000 0.503 168 V N 3.027 122.944 119.914 0.006 0.000 2.513 168 V HA 0.480 4.600 4.120 0.001 0.000 0.299 168 V C 0.236 176.338 176.094 0.012 0.000 1.035 168 V CA -0.668 61.640 62.300 0.013 0.000 0.889 168 V CB 1.761 33.593 31.823 0.016 0.000 0.988 168 V HN 0.424 nan 8.190 nan 0.000 0.440 169 V N 2.842 122.761 119.914 0.008 0.000 2.960 169 V HA 0.678 4.798 4.120 0.001 0.000 0.315 169 V C -0.463 175.626 176.094 -0.008 0.000 1.087 169 V CA -0.991 61.290 62.300 -0.032 0.000 0.982 169 V CB 2.099 33.845 31.823 -0.127 0.000 1.039 169 V HN 0.640 nan 8.190 nan 0.000 0.437 170 I N 2.283 122.843 120.570 -0.016 0.000 2.365 170 I HA 0.546 4.717 4.170 0.001 0.000 0.291 170 I C -0.523 175.543 176.117 -0.085 0.000 1.004 170 I CA -0.515 60.809 61.300 0.040 0.000 1.311 170 I CB 1.664 39.742 38.000 0.129 0.000 1.401 170 I HN 0.439 nan 8.210 nan 0.000 0.491 171 V N 5.019 124.900 119.914 -0.055 0.000 2.680 171 V HA 0.854 4.975 4.120 0.001 0.000 0.309 171 V C 0.298 176.322 176.094 -0.118 0.000 1.052 171 V CA -0.444 61.795 62.300 -0.101 0.000 0.908 171 V CB 1.741 33.566 31.823 0.004 0.000 1.001 171 V HN 0.930 nan 8.190 nan 0.000 0.431 172 G N 2.358 111.084 108.800 -0.123 0.000 2.725 172 G HA2 0.599 4.560 3.960 0.001 0.000 0.288 172 G HA3 0.599 4.560 3.960 0.001 0.000 0.288 172 G C -0.940 173.964 174.900 0.006 0.000 1.399 172 G CA -0.828 44.192 45.100 -0.133 0.000 0.859 172 G HN 0.829 nan 8.290 nan 0.000 0.479 173 Q N -0.195 119.642 119.800 0.063 0.000 2.369 173 Q HA 0.082 4.423 4.340 0.001 0.000 0.295 173 Q C 1.511 177.558 176.000 0.078 0.000 1.075 173 Q CA 0.257 56.096 55.803 0.059 0.000 0.941 173 Q CB 1.027 29.790 28.738 0.041 0.000 1.260 173 Q HN 0.691 nan 8.270 nan 0.000 0.417 174 R N 1.984 122.519 120.500 0.059 0.000 2.139 174 R HA -0.235 4.105 4.340 0.001 0.000 0.243 174 R C 0.591 176.925 176.300 0.057 0.000 1.145 174 R CA 2.049 58.188 56.100 0.064 0.000 0.976 174 R CB 0.157 30.490 30.300 0.055 0.000 0.866 174 R HN 0.878 nan 8.270 nan 0.000 0.449 175 Q N 0.052 119.879 119.800 0.045 0.000 2.225 175 Q HA 0.073 4.414 4.340 0.001 0.000 0.259 175 Q C -0.718 175.299 176.000 0.028 0.000 0.872 175 Q CA -0.374 55.447 55.803 0.030 0.000 1.042 175 Q CB 0.516 29.258 28.738 0.007 0.000 1.142 175 Q HN 0.309 nan 8.270 nan 0.000 0.463 176 H N 1.373 120.426 119.070 -0.029 0.000 2.972 176 H HA -0.020 4.536 4.556 0.001 0.000 0.343 176 H C -1.661 173.643 175.328 -0.040 0.000 1.054 176 H CA -0.841 55.179 56.048 -0.045 0.000 1.412 176 H CB 1.154 30.877 29.762 -0.064 0.000 1.385 176 H HN 0.060 nan 8.280 nan 0.000 0.600 177 P HA -0.143 nan 4.420 nan 0.000 0.217 177 P C 1.101 178.457 177.300 0.093 0.000 1.148 177 P CA 1.273 64.336 63.100 -0.061 0.000 0.828 177 P CB 0.272 31.883 31.700 -0.149 0.000 0.783 178 M N -2.117 117.678 119.600 0.325 0.000 2.475 178 M HA 0.266 4.746 4.480 0.001 0.000 0.261 178 M C 1.496 177.841 176.300 0.074 0.000 1.177 178 M CA -0.481 54.920 55.300 0.169 0.000 0.979 178 M CB -1.013 31.659 32.600 0.121 0.000 1.482 178 M HN -0.141 nan 8.290 nan 0.000 0.484 179 A N 1.313 124.191 122.820 0.098 0.000 2.084 179 A HA -0.148 4.173 4.320 0.001 0.000 0.221 179 A C 1.637 179.225 177.584 0.007 0.000 1.161 179 A CA 1.577 53.634 52.037 0.033 0.000 0.653 179 A CB -0.402 18.632 19.000 0.056 0.000 0.802 179 A HN 0.536 nan 8.150 nan 0.000 0.457 180 N N -0.486 118.223 118.700 0.015 0.000 2.203 180 N HA 0.283 5.024 4.740 0.001 0.000 0.207 180 N C 0.305 175.815 175.510 -0.001 0.000 1.130 180 N CA 0.618 53.672 53.050 0.005 0.000 0.861 180 N CB 0.148 38.640 38.487 0.009 0.000 1.005 180 N HN 0.430 nan 8.380 nan 0.000 0.507 181 A N 0.829 123.647 122.820 -0.003 0.000 2.498 181 A HA 0.250 4.571 4.320 0.001 0.000 0.239 181 A C 1.324 178.896 177.584 -0.020 0.000 1.068 181 A CA 0.422 52.454 52.037 -0.008 0.000 0.766 181 A CB 0.197 19.194 19.000 -0.004 0.000 1.003 181 A HN 0.308 nan 8.150 nan 0.000 0.497 182 T N -0.992 113.547 114.554 -0.025 0.000 3.003 182 T HA 0.301 4.652 4.350 0.001 0.000 0.261 182 T C 0.480 175.145 174.700 -0.058 0.000 1.003 182 T CA -0.265 61.814 62.100 -0.034 0.000 0.917 182 T CB 0.167 69.020 68.868 -0.025 0.000 1.084 182 T HN 0.570 nan 8.240 nan 0.000 0.522 183 R N 0.564 121.023 120.500 -0.070 0.000 2.686 183 R HA 0.538 4.879 4.340 0.001 0.000 0.286 183 R C 0.829 177.044 176.300 -0.142 0.000 0.969 183 R CA -0.851 55.175 56.100 -0.124 0.000 0.898 183 R CB 1.699 31.936 30.300 -0.105 0.000 1.183 183 R HN 0.081 nan 8.270 nan 0.000 0.456 184 L N 1.496 122.567 121.223 -0.254 0.000 2.081 184 L HA -0.257 4.084 4.340 0.001 0.000 0.212 184 L C 2.275 178.976 176.870 -0.282 0.000 1.080 184 L CA 2.022 56.704 54.840 -0.263 0.000 0.754 184 L CB -0.389 41.387 42.059 -0.471 0.000 0.893 184 L HN 0.800 nan 8.230 nan 0.000 0.433 185 A N -0.059 122.608 122.820 -0.256 0.000 1.948 185 A HA -0.251 4.069 4.320 0.001 0.000 0.220 185 A C 2.040 179.570 177.584 -0.089 0.000 1.177 185 A CA 1.858 53.783 52.037 -0.187 0.000 0.636 185 A CB -0.448 18.482 19.000 -0.118 0.000 0.815 185 A HN 0.503 nan 8.150 nan 0.000 0.449 186 E N -0.490 119.679 120.200 -0.053 0.000 2.418 186 E HA 0.015 4.365 4.350 0.001 0.000 0.197 186 E C 1.022 177.650 176.600 0.047 0.000 1.026 186 E CA 0.428 56.827 56.400 -0.002 0.000 0.862 186 E CB -0.108 29.588 29.700 -0.006 0.000 0.799 186 E HN 0.651 nan 8.360 nan 0.000 0.518 187 L N 0.366 121.642 121.223 0.089 0.000 2.667 187 L HA 0.106 4.446 4.340 0.001 0.000 0.232 187 L C 1.830 178.940 176.870 0.400 0.000 1.138 187 L CA -0.025 54.954 54.840 0.232 0.000 0.921 187 L CB 0.026 42.312 42.059 0.378 0.000 1.180 187 L HN 0.069 nan 8.230 nan 0.000 0.487 188 Q N 0.517 120.468 119.800 0.252 0.000 2.135 188 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 188 Q C 1.386 177.589 176.000 0.339 0.000 0.981 188 Q CA 1.321 57.325 55.803 0.335 0.000 0.856 188 Q CB 0.194 29.014 28.738 0.138 0.000 0.902 188 Q HN 0.394 nan 8.270 nan 0.000 0.425 189 E N -0.552 119.773 120.200 0.209 0.000 2.489 189 E HA 0.015 4.366 4.350 0.001 0.000 0.193 189 E C 0.336 177.012 176.600 0.127 0.000 1.057 189 E CA 0.014 56.503 56.400 0.149 0.000 0.866 189 E CB -0.069 29.684 29.700 0.089 0.000 0.916 189 E HN 0.266 nan 8.360 nan 0.000 0.500 190 C N 1.259 120.643 119.300 0.140 0.000 2.595 190 C HA 0.311 4.772 4.460 0.001 0.000 0.384 190 C C 1.048 176.009 174.990 -0.049 0.000 1.289 190 C CA -0.542 58.466 59.018 -0.017 0.000 2.372 190 C CB 0.261 27.872 27.740 -0.216 0.000 2.593 190 C HN 0.175 nan 8.230 nan 0.000 0.639 191 R N 0.114 120.528 120.500 -0.143 0.000 2.474 191 R HA 0.374 4.715 4.340 0.001 0.000 0.295 191 R C -1.521 174.631 176.300 -0.246 0.000 0.980 191 R CA -0.173 55.874 56.100 -0.088 0.000 0.934 191 R CB 1.095 31.369 30.300 -0.044 0.000 1.101 191 R HN 0.689 nan 8.270 nan 0.000 0.469 192 W N 0.572 121.872 121.300 -0.000 0.000 2.573 192 W HA 0.463 5.123 4.660 0.001 0.000 0.326 192 W C -0.239 176.302 176.519 0.037 0.000 1.049 192 W CA -0.614 56.775 57.345 0.073 0.000 1.220 192 W CB 1.746 31.361 29.460 0.260 0.000 1.373 192 W HN 0.563 nan 8.180 nan 0.000 0.507 193 A N 3.983 126.972 122.820 0.282 0.000 2.666 193 A HA 0.384 4.705 4.320 0.001 0.000 0.312 193 A C -0.800 176.994 177.584 0.351 0.000 1.471 193 A CA -0.531 51.623 52.037 0.195 0.000 1.134 193 A CB -0.728 18.326 19.000 0.091 0.000 1.129 193 A HN 0.423 nan 8.150 nan 0.000 0.539 194 F N 2.570 122.563 119.950 0.073 0.000 2.571 194 F HA 0.087 4.615 4.527 0.001 0.000 0.390 194 F C 1.395 177.173 175.800 -0.038 0.000 1.043 194 F CA 0.116 58.123 58.000 0.012 0.000 1.164 194 F CB -0.186 38.800 39.000 -0.023 0.000 1.049 194 F HN 0.590 nan 8.300 nan 0.000 0.552 195 S N 1.444 117.200 115.700 0.094 0.000 2.687 195 S HA 0.513 4.984 4.470 0.001 0.000 0.283 195 S C 0.100 174.655 174.600 -0.076 0.000 1.170 195 S CA -1.012 57.147 58.200 -0.068 0.000 1.008 195 S CB 1.701 64.898 63.200 -0.005 0.000 1.026 195 S HN 0.486 nan 8.310 nan 0.000 0.541 196 S N 0.080 115.644 115.700 -0.226 0.000 2.585 196 S HA 0.646 5.117 4.470 0.001 0.000 0.273 196 S C -0.166 174.558 174.600 0.208 0.000 1.339 196 S CA 0.059 58.243 58.200 -0.028 0.000 1.028 196 S CB -0.038 63.107 63.200 -0.092 0.000 0.906 196 S HN 1.335 nan 8.310 nan 0.000 0.528 197 A N 4.483 127.393 122.820 0.150 0.000 2.608 197 A HA 0.672 4.993 4.320 0.001 0.000 0.292 197 A C -2.526 175.141 177.584 0.138 0.000 1.066 197 A CA -1.128 51.003 52.037 0.156 0.000 0.676 197 A CB 0.343 19.404 19.000 0.102 0.000 1.277 197 A HN 0.519 nan 8.150 nan 0.000 0.413 198 P HA -0.087 nan 4.420 nan 0.000 0.218 198 P C 0.947 178.342 177.300 0.157 0.000 1.148 198 P CA 1.236 64.458 63.100 0.203 0.000 0.822 198 P CB 0.165 32.046 31.700 0.301 0.000 0.784 199 R N -0.973 119.610 120.500 0.138 0.000 2.356 199 R HA 0.398 4.738 4.340 0.001 0.000 0.234 199 R C 0.561 176.872 176.300 0.018 0.000 0.929 199 R CA 0.278 56.415 56.100 0.062 0.000 1.084 199 R CB -0.041 30.270 30.300 0.019 0.000 1.105 199 R HN 0.192 nan 8.270 nan 0.000 0.515 200 G N 1.193 110.009 108.800 0.027 0.000 2.555 200 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 200 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 200 G C -2.988 171.903 174.900 -0.014 0.000 1.275 200 G CA -1.382 43.722 45.100 0.006 0.000 0.871 200 G HN -0.122 nan 8.290 nan 0.000 0.603 201 P HA 0.402 nan 4.420 nan 0.000 0.267 201 P C 1.053 178.256 177.300 -0.162 0.000 1.209 201 P CA 1.930 65.027 63.100 -0.004 0.000 0.763 201 P CB 0.842 32.597 31.700 0.092 0.000 0.816 202 G N 3.056 111.670 108.800 -0.310 0.000 2.179 202 G HA2 -0.332 3.629 3.960 0.001 0.000 0.260 202 G HA3 -0.332 3.629 3.960 0.001 0.000 0.260 202 G C 1.171 175.711 174.900 -0.601 0.000 0.977 202 G CA 0.390 45.003 45.100 -0.811 0.000 0.641 202 G HN 0.642 nan 8.290 nan 0.000 0.533 203 A N 0.148 122.787 122.820 -0.303 0.000 1.908 203 A HA 0.119 4.440 4.320 0.001 0.000 0.218 203 A C 2.370 179.857 177.584 -0.161 0.000 1.181 203 A CA 1.912 53.834 52.037 -0.192 0.000 0.627 203 A CB -0.352 18.607 19.000 -0.069 0.000 0.818 203 A HN 0.782 nan 8.150 nan 0.000 0.445 204 I N -1.131 119.364 120.570 -0.126 0.000 2.142 204 I HA -0.243 3.928 4.170 0.001 0.000 0.240 204 I C 2.388 178.408 176.117 -0.162 0.000 1.078 204 I CA 1.534 62.783 61.300 -0.084 0.000 1.343 204 I CB -0.233 37.747 38.000 -0.033 0.000 1.046 204 I HN 0.377 nan 8.210 nan 0.000 0.405 205 I N 0.888 121.257 120.570 -0.335 0.000 2.315 205 I HA -0.234 3.937 4.170 0.001 0.000 0.248 205 I C 2.597 178.421 176.117 -0.488 0.000 1.117 205 I CA 1.544 62.535 61.300 -0.515 0.000 1.404 205 I CB -0.426 36.958 38.000 -1.028 0.000 1.071 205 I HN 0.056 nan 8.210 nan 0.000 0.419 206 R N 0.191 120.387 120.500 -0.506 0.000 2.073 206 R HA -0.166 4.175 4.340 0.001 0.000 0.234 206 R C 2.079 178.310 176.300 -0.115 0.000 1.134 206 R CA 2.112 58.006 56.100 -0.343 0.000 0.952 206 R CB -0.772 29.326 30.300 -0.336 0.000 0.850 206 R HN 0.511 nan 8.270 nan 0.000 0.433 207 N N 0.321 118.965 118.700 -0.094 0.000 2.188 207 N HA -0.128 4.613 4.740 0.001 0.000 0.184 207 N C 1.788 177.329 175.510 0.052 0.000 1.018 207 N CA 0.874 53.913 53.050 -0.018 0.000 0.858 207 N CB -0.078 38.398 38.487 -0.019 0.000 0.989 207 N HN 0.225 nan 8.380 nan 0.000 0.426 208 A N 0.850 123.720 122.820 0.084 0.000 1.873 208 A HA -0.104 4.216 4.320 0.001 0.000 0.215 208 A C 1.759 179.543 177.584 0.333 0.000 1.186 208 A CA 1.034 53.201 52.037 0.216 0.000 0.616 208 A CB -0.799 18.314 19.000 0.189 0.000 0.823 208 A HN 0.161 nan 8.150 nan 0.000 0.442 209 F N 0.377 120.323 119.950 -0.007 0.000 2.095 209 F HA -0.176 4.351 4.527 0.001 0.000 0.298 209 F C 2.819 178.649 175.800 0.049 0.000 1.104 209 F CA 0.800 58.808 58.000 0.015 0.000 1.232 209 F CB -0.856 38.107 39.000 -0.062 0.000 0.987 209 F HN 0.270 nan 8.300 nan 0.000 0.475 210 A N -0.291 122.644 122.820 0.191 0.000 1.873 210 A HA -0.180 4.141 4.320 0.001 0.000 0.215 210 A C 2.344 179.953 177.584 0.041 0.000 1.186 210 A CA 1.548 53.639 52.037 0.091 0.000 0.616 210 A CB -0.655 18.372 19.000 0.044 0.000 0.823 210 A HN 0.303 nan 8.150 nan 0.000 0.442 211 R N -2.093 118.419 120.500 0.020 0.000 2.120 211 R HA -0.109 4.232 4.340 0.001 0.000 0.234 211 R C 1.048 177.227 176.300 -0.202 0.000 1.123 211 R CA 1.430 57.468 56.100 -0.103 0.000 0.975 211 R CB -0.302 29.905 30.300 -0.155 0.000 0.866 211 R HN 0.654 nan 8.270 nan 0.000 0.446 212 Y N -0.323 119.960 120.300 -0.029 0.000 2.462 212 Y HA 0.177 4.728 4.550 0.001 0.000 0.293 212 Y C 1.288 177.148 175.900 -0.067 0.000 1.195 212 Y CA 0.482 58.547 58.100 -0.059 0.000 1.276 212 Y CB 0.570 38.971 38.460 -0.098 0.000 1.082 212 Y HN 0.232 nan 8.280 nan 0.000 0.514 213 G N 0.762 109.589 108.800 0.045 0.000 2.198 213 G HA2 -0.278 3.683 3.960 0.001 0.000 0.257 213 G HA3 -0.278 3.683 3.960 0.001 0.000 0.257 213 G C -0.182 174.731 174.900 0.022 0.000 1.042 213 G CA 0.111 45.226 45.100 0.024 0.000 0.791 213 G HN 0.300 nan 8.290 nan 0.000 0.502 214 L N -0.365 120.871 121.223 0.020 0.000 2.334 214 L HA 0.580 4.921 4.340 0.001 0.000 0.270 214 L C -1.510 175.427 176.870 0.111 0.000 1.018 214 L CA -2.514 52.324 54.840 -0.003 0.000 0.811 214 L CB 1.221 43.137 42.059 -0.238 0.000 1.271 214 L HN -0.083 nan 8.230 nan 0.000 0.443 215 P HA 0.060 nan 4.420 nan 0.000 0.274 215 P C -0.721 176.745 177.300 0.276 0.000 1.260 215 P CA -0.577 62.626 63.100 0.171 0.000 0.793 215 P CB 0.340 32.128 31.700 0.147 0.000 1.048 216 E N 1.502 121.809 120.200 0.179 0.000 2.502 216 E HA -0.008 4.343 4.350 0.001 0.000 0.261 216 E C -1.844 174.831 176.600 0.124 0.000 0.974 216 E CA -0.747 55.730 56.400 0.129 0.000 0.936 216 E CB -0.570 29.183 29.700 0.088 0.000 0.926 216 E HN 0.313 nan 8.360 nan 0.000 0.459 217 P HA 0.015 nan 4.420 nan 0.000 0.267 217 P C -0.576 176.789 177.300 0.108 0.000 1.205 217 P CA 0.212 63.103 63.100 -0.348 0.000 0.765 217 P CB 0.401 31.410 31.700 -1.152 0.000 0.828 218 K N 2.962 123.518 120.400 0.259 0.000 2.378 218 K HA 0.173 4.493 4.320 0.001 0.000 0.288 218 K C 0.401 177.104 176.600 0.173 0.000 1.057 218 K CA -0.394 56.011 56.287 0.197 0.000 0.971 218 K CB 0.100 32.709 32.500 0.181 0.000 0.975 218 K HN 0.495 nan 8.250 nan 0.000 0.475 219 L N 2.738 123.915 121.223 -0.077 0.000 2.360 219 L HA 0.151 4.492 4.340 0.001 0.000 0.276 219 L C 0.968 177.707 176.870 -0.218 0.000 1.121 219 L CA 0.242 54.832 54.840 -0.417 0.000 0.845 219 L CB 0.811 42.355 42.059 -0.859 0.000 1.143 219 L HN 0.784 nan 8.230 nan 0.000 0.452 220 G N 5.541 114.238 108.800 -0.171 0.000 2.486 220 G HA2 0.242 4.203 3.960 0.001 0.000 0.210 220 G HA3 0.242 4.203 3.960 0.001 0.000 0.210 220 G C -0.109 174.711 174.900 -0.133 0.000 1.168 220 G CA 0.772 45.806 45.100 -0.110 0.000 0.820 220 G HN 0.577 nan 8.290 nan 0.000 0.544 221 L N -3.059 118.067 121.223 -0.162 0.000 2.838 221 L HA 0.762 5.103 4.340 0.001 0.000 0.266 221 L C -1.418 175.369 176.870 -0.137 0.000 1.040 221 L CA -1.459 53.298 54.840 -0.139 0.000 0.906 221 L CB 1.644 43.657 42.059 -0.077 0.000 1.501 221 L HN -0.162 nan 8.230 nan 0.000 0.407 222 V N 0.498 120.360 119.914 -0.087 0.000 2.417 222 V HA 0.568 4.689 4.120 0.001 0.000 0.291 222 V C -0.650 175.432 176.094 -0.021 0.000 1.024 222 V CA -0.285 62.007 62.300 -0.015 0.000 0.861 222 V CB 1.359 33.183 31.823 0.003 0.000 0.985 222 V HN 0.947 nan 8.190 nan 0.000 0.436 223 C N 4.788 124.075 119.300 -0.022 0.000 2.386 223 C HA 0.366 4.827 4.460 0.001 0.000 0.318 223 C C 1.447 176.341 174.990 -0.160 0.000 1.128 223 C CA -0.439 58.532 59.018 -0.079 0.000 1.438 223 C CB 0.161 27.856 27.740 -0.076 0.000 1.987 223 C HN 1.101 nan 8.230 nan 0.000 0.426 224 E N 2.545 122.659 120.200 -0.143 0.000 2.152 224 E HA -0.081 4.270 4.350 0.001 0.000 0.192 224 E C 0.891 177.316 176.600 -0.291 0.000 0.983 224 E CA 0.583 56.870 56.400 -0.189 0.000 0.818 224 E CB 0.203 29.850 29.700 -0.088 0.000 0.758 224 E HN 0.649 nan 8.360 nan 0.000 0.467 225 S N -0.130 115.451 115.700 -0.198 0.000 2.430 225 S HA 0.074 4.545 4.470 0.001 0.000 0.282 225 S C 0.448 174.946 174.600 -0.170 0.000 1.186 225 S CA -0.516 57.609 58.200 -0.124 0.000 1.060 225 S CB -0.021 63.151 63.200 -0.047 0.000 0.966 225 S HN 0.209 nan 8.310 nan 0.000 0.501 226 F N 3.973 123.942 119.950 0.031 0.000 2.234 226 F HA 0.024 4.551 4.527 0.001 0.000 0.299 226 F C 1.837 177.661 175.800 0.040 0.000 1.087 226 F CA 0.483 58.505 58.000 0.036 0.000 1.340 226 F CB -0.403 38.619 39.000 0.036 0.000 1.031 226 F HN 0.550 nan 8.300 nan 0.000 0.500 227 L N 0.452 121.789 121.223 0.191 0.000 2.012 227 L HA -0.156 4.185 4.340 0.001 0.000 0.210 227 L C 2.342 179.276 176.870 0.106 0.000 1.073 227 L CA 2.099 57.022 54.840 0.138 0.000 0.748 227 L CB -1.056 41.065 42.059 0.103 0.000 0.891 227 L HN 0.065 nan 8.230 nan 0.000 0.431 228 A N -1.400 121.452 122.820 0.053 0.000 2.016 228 A HA -0.070 4.251 4.320 0.001 0.000 0.217 228 A C 2.153 179.713 177.584 -0.040 0.000 1.162 228 A CA 1.145 53.186 52.037 0.006 0.000 0.662 228 A CB -0.757 18.234 19.000 -0.014 0.000 0.812 228 A HN 0.451 nan 8.150 nan 0.000 0.450 229 L N 0.609 121.822 121.223 -0.016 0.000 2.013 229 L HA -0.082 4.259 4.340 0.001 0.000 0.212 229 L C -0.764 176.078 176.870 -0.047 0.000 1.073 229 L CA 2.483 57.307 54.840 -0.027 0.000 0.753 229 L CB -1.092 40.969 42.059 0.004 0.000 0.890 229 L HN 0.159 nan 8.230 nan 0.000 0.432 230 P HA -0.102 nan 4.420 nan 0.000 0.215 230 P C 1.573 178.647 177.300 -0.377 0.000 1.153 230 P CA 1.821 64.891 63.100 -0.049 0.000 0.853 230 P CB -0.380 31.389 31.700 0.114 0.000 0.788 231 G N -0.521 107.806 108.800 -0.788 0.000 2.408 231 G HA2 -0.194 3.767 3.960 0.001 0.000 0.217 231 G HA3 -0.194 3.767 3.960 0.001 0.000 0.217 231 G C 1.604 176.204 174.900 -0.500 0.000 1.150 231 G CA 0.525 44.754 45.100 -1.452 0.000 0.776 231 G HN 0.142 nan 8.290 nan 0.000 0.542 232 V N 0.583 120.338 119.914 -0.265 0.000 2.343 232 V HA -0.169 3.952 4.120 0.001 0.000 0.247 232 V C 3.011 179.056 176.094 -0.082 0.000 1.051 232 V CA 1.521 63.753 62.300 -0.113 0.000 1.036 232 V CB -0.361 31.415 31.823 -0.078 0.000 0.654 232 V HN 0.251 nan 8.190 nan 0.000 0.451 233 V N 0.310 120.166 119.914 -0.097 0.000 2.307 233 V HA -0.215 3.906 4.120 0.001 0.000 0.245 233 V C 2.722 178.771 176.094 -0.074 0.000 1.045 233 V CA 1.861 64.126 62.300 -0.058 0.000 1.024 233 V CB -1.160 30.647 31.823 -0.027 0.000 0.651 233 V HN 0.550 nan 8.190 nan 0.000 0.449 234 A N -0.682 122.045 122.820 -0.154 0.000 1.978 234 A HA -0.246 4.075 4.320 0.001 0.000 0.220 234 A C 1.701 179.092 177.584 -0.321 0.000 1.170 234 A CA 1.970 53.876 52.037 -0.218 0.000 0.636 234 A CB -0.684 18.160 19.000 -0.261 0.000 0.810 234 A HN 0.766 nan 8.150 nan 0.000 0.448 235 H N -0.956 118.078 119.070 -0.060 0.000 2.488 235 H HA 0.377 4.934 4.556 0.001 0.000 0.294 235 H C 0.244 175.553 175.328 -0.032 0.000 1.088 235 H CA 0.305 56.336 56.048 -0.029 0.000 1.086 235 H CB 0.266 30.009 29.762 -0.032 0.000 1.569 235 H HN 0.546 nan 8.280 nan 0.000 0.548 236 S N -1.717 114.004 115.700 0.034 0.000 2.752 236 S HA 0.207 4.678 4.470 0.001 0.000 0.284 236 S C -0.353 174.250 174.600 0.005 0.000 1.189 236 S CA -0.963 57.245 58.200 0.013 0.000 0.835 236 S CB 1.672 64.874 63.200 0.002 0.000 1.192 236 S HN -0.026 nan 8.310 nan 0.000 0.506 237 D N 0.462 120.854 120.400 -0.013 0.000 2.342 237 D HA 0.356 4.996 4.640 0.001 0.000 0.221 237 D C -0.201 176.170 176.300 0.118 0.000 1.101 237 D CA 0.033 54.027 54.000 -0.010 0.000 0.837 237 D CB -0.227 40.478 40.800 -0.157 0.000 0.938 237 D HN 0.411 nan 8.370 nan 0.000 0.508 238 L N 1.199 122.435 121.223 0.022 0.000 2.360 238 L HA 0.193 4.534 4.340 0.001 0.000 0.276 238 L C 0.541 177.317 176.870 -0.156 0.000 1.121 238 L CA -0.223 54.578 54.840 -0.064 0.000 0.845 238 L CB 0.860 42.895 42.059 -0.040 0.000 1.143 238 L HN -0.217 nan 8.230 nan 0.000 0.452 239 L N 2.698 123.668 121.223 -0.421 0.000 2.399 239 L HA 0.518 4.858 4.340 0.001 0.000 0.266 239 L C 0.379 177.159 176.870 -0.150 0.000 1.114 239 L CA 0.011 54.511 54.840 -0.568 0.000 0.804 239 L CB 1.531 42.831 42.059 -1.265 0.000 1.146 239 L HN 0.601 nan 8.230 nan 0.000 0.451 240 T N -0.334 114.266 114.554 0.077 0.000 2.812 240 T HA 0.530 4.881 4.350 0.001 0.000 0.294 240 T C -0.893 174.009 174.700 0.337 0.000 1.159 240 T CA -0.418 61.881 62.100 0.331 0.000 1.008 240 T CB 1.898 70.881 68.868 0.192 0.000 1.289 240 T HN 0.752 nan 8.240 nan 0.000 0.514 241 T N 0.921 115.637 114.554 0.269 0.000 2.823 241 T HA 0.769 5.120 4.350 0.001 0.000 0.279 241 T C -0.258 174.549 174.700 0.179 0.000 0.998 241 T CA -0.854 61.353 62.100 0.179 0.000 0.994 241 T CB 0.973 69.900 68.868 0.099 0.000 0.960 241 T HN 0.862 nan 8.240 nan 0.000 0.448 242 M N 0.541 120.229 119.600 0.146 0.000 2.569 242 M HA 0.667 5.147 4.480 0.001 0.000 0.279 242 M C -3.238 173.110 176.300 0.081 0.000 1.253 242 M CA -2.416 52.981 55.300 0.162 0.000 0.867 242 M CB 1.829 34.556 32.600 0.212 0.000 1.727 242 M HN 0.189 nan 8.290 nan 0.000 0.467 243 P HA 0.091 nan 4.420 nan 0.000 0.265 243 P C -0.074 177.246 177.300 0.034 0.000 1.187 243 P CA 0.082 63.166 63.100 -0.026 0.000 0.766 243 P CB 0.503 32.130 31.700 -0.121 0.000 0.820 244 R N 2.004 122.527 120.500 0.038 0.000 2.105 244 R HA -0.155 4.186 4.340 0.001 0.000 0.239 244 R C 1.516 177.881 176.300 0.108 0.000 1.135 244 R CA 2.090 58.251 56.100 0.101 0.000 0.967 244 R CB -0.693 29.654 30.300 0.078 0.000 0.861 244 R HN 0.441 nan 8.270 nan 0.000 0.442 245 T N 1.651 116.221 114.554 0.028 0.000 2.624 245 T HA -0.215 4.136 4.350 0.001 0.000 0.268 245 T C 1.629 176.341 174.700 0.019 0.000 1.041 245 T CA 1.600 63.702 62.100 0.003 0.000 1.159 245 T CB -0.304 68.526 68.868 -0.063 0.000 0.863 245 T HN 0.176 nan 8.240 nan 0.000 0.434 246 L N 0.236 121.474 121.223 0.026 0.000 2.046 246 L HA -0.034 4.306 4.340 0.001 0.000 0.208 246 L C 2.134 179.069 176.870 0.108 0.000 1.077 246 L CA 1.684 56.557 54.840 0.056 0.000 0.747 246 L CB -0.990 41.105 42.059 0.060 0.000 0.896 246 L HN 0.338 nan 8.230 nan 0.000 0.432 247 Y N 0.825 121.148 120.300 0.038 0.000 2.128 247 Y HA -0.241 4.310 4.550 0.001 0.000 0.284 247 Y C 2.312 178.238 175.900 0.043 0.000 1.154 247 Y CA 2.267 60.396 58.100 0.048 0.000 1.149 247 Y CB -0.271 38.213 38.460 0.040 0.000 0.976 247 Y HN 0.407 nan 8.280 nan 0.000 0.505 248 E N -0.108 120.022 120.200 -0.116 0.000 2.427 248 E HA -0.007 4.344 4.350 0.001 0.000 0.196 248 E C 0.216 176.741 176.600 -0.125 0.000 1.028 248 E CA 0.337 56.623 56.400 -0.189 0.000 0.864 248 E CB 0.100 29.777 29.700 -0.038 0.000 0.813 248 E HN 0.343 nan 8.360 nan 0.000 0.514 249 R N 1.377 121.837 120.500 -0.067 0.000 2.639 249 R HA 0.213 4.553 4.340 0.001 0.000 0.273 249 R C -1.043 175.258 176.300 0.002 0.000 1.732 249 R CA -0.333 55.748 56.100 -0.032 0.000 1.586 249 R CB 0.304 30.598 30.300 -0.011 0.000 1.263 249 R HN 0.138 nan 8.270 nan 0.000 0.615 250 N N -1.528 117.171 118.700 -0.000 0.000 2.934 250 N HA 0.328 5.069 4.740 0.001 0.000 0.253 250 N C -0.129 175.403 175.510 0.036 0.000 1.466 250 N CA -0.892 52.199 53.050 0.068 0.000 0.858 250 N CB 0.985 39.562 38.487 0.151 0.000 1.459 250 N HN 0.005 nan 8.380 nan 0.000 0.532 251 A N -0.949 121.903 122.820 0.054 0.000 2.238 251 A HA 0.281 4.602 4.320 0.001 0.000 0.208 251 A C 0.015 177.352 177.584 -0.411 0.000 1.177 251 A CA 0.307 52.229 52.037 -0.192 0.000 0.804 251 A CB -0.853 17.967 19.000 -0.299 0.000 0.823 251 A HN 0.539 nan 8.150 nan 0.000 0.482 252 F N -1.163 118.784 119.950 -0.005 0.000 2.683 252 F HA 0.261 4.789 4.527 0.001 0.000 0.306 252 F C 1.587 177.366 175.800 -0.035 0.000 1.102 252 F CA -0.268 57.726 58.000 -0.011 0.000 1.244 252 F CB 0.362 39.364 39.000 0.003 0.000 1.029 252 F HN 0.064 nan 8.300 nan 0.000 0.545 253 K N 1.134 121.557 120.400 0.039 0.000 2.077 253 K HA -0.229 4.092 4.320 0.001 0.000 0.213 253 K C 1.319 177.905 176.600 -0.022 0.000 1.051 253 K CA 2.264 58.513 56.287 -0.063 0.000 0.929 253 K CB -0.205 32.211 32.500 -0.139 0.000 0.715 253 K HN 0.057 nan 8.250 nan 0.000 0.451 254 D N -0.057 120.336 120.400 -0.012 0.000 2.348 254 D HA -0.089 4.552 4.640 0.001 0.000 0.216 254 D C 1.076 177.395 176.300 0.031 0.000 0.970 254 D CA 0.894 54.895 54.000 0.003 0.000 0.889 254 D CB 0.128 40.921 40.800 -0.012 0.000 0.912 254 D HN 0.474 nan 8.370 nan 0.000 0.524 255 Q N -0.438 119.396 119.800 0.056 0.000 2.282 255 Q HA 0.264 4.605 4.340 0.001 0.000 0.206 255 Q C 0.231 176.271 176.000 0.067 0.000 0.878 255 Q CA 0.035 55.869 55.803 0.051 0.000 0.944 255 Q CB 1.104 29.866 28.738 0.040 0.000 1.100 255 Q HN 0.188 nan 8.270 nan 0.000 0.509 256 L N 0.020 121.310 121.223 0.111 0.000 2.303 256 L HA 0.636 4.977 4.340 0.001 0.000 0.266 256 L C -0.289 176.720 176.870 0.232 0.000 1.011 256 L CA -1.265 53.680 54.840 0.175 0.000 0.818 256 L CB 1.697 43.915 42.059 0.264 0.000 1.326 256 L HN 0.118 nan 8.230 nan 0.000 0.435 257 C N -1.251 118.178 119.300 0.215 0.000 3.080 257 C HA 0.851 5.312 4.460 0.001 0.000 0.307 257 C C -0.061 174.872 174.990 -0.094 0.000 1.311 257 C CA -0.867 58.251 59.018 0.166 0.000 1.533 257 C CB 1.345 29.128 27.740 0.071 0.000 1.970 257 C HN 0.830 nan 8.230 nan 0.000 0.467 258 S N 1.762 117.264 115.700 -0.331 0.000 2.475 258 S HA 0.697 5.168 4.470 0.001 0.000 0.298 258 S C -0.365 174.113 174.600 -0.203 0.000 1.119 258 S CA -0.551 57.372 58.200 -0.463 0.000 1.085 258 S CB 0.668 63.422 63.200 -0.743 0.000 1.028 258 S HN 0.725 nan 8.310 nan 0.000 0.489 259 I N 3.767 124.241 120.570 -0.159 0.000 2.598 259 I HA 0.216 4.386 4.170 0.001 0.000 0.284 259 I C -1.771 174.304 176.117 -0.072 0.000 1.140 259 I CA -2.354 58.890 61.300 -0.095 0.000 1.420 259 I CB -0.165 37.786 38.000 -0.081 0.000 1.387 259 I HN 0.545 nan 8.210 nan 0.000 0.553 260 P HA 0.146 nan 4.420 nan 0.000 0.225 260 P C 0.011 177.293 177.300 -0.031 0.000 1.768 260 P CA -0.216 62.864 63.100 -0.035 0.000 0.943 260 P CB 0.030 31.718 31.700 -0.020 0.000 1.936 261 L N 1.400 122.601 121.223 -0.036 0.000 2.485 261 L HA 0.008 4.349 4.340 0.001 0.000 0.275 261 L C 1.523 178.372 176.870 -0.035 0.000 1.207 261 L CA 0.809 55.624 54.840 -0.040 0.000 0.855 261 L CB 0.443 42.476 42.059 -0.043 0.000 1.114 261 L HN 0.244 nan 8.230 nan 0.000 0.485 262 Q N 0.590 120.365 119.800 -0.042 0.000 2.217 262 Q HA 0.118 4.458 4.340 0.001 0.000 0.217 262 Q C -0.720 175.262 176.000 -0.030 0.000 0.844 262 Q CA -0.299 55.488 55.803 -0.025 0.000 0.957 262 Q CB 0.955 29.683 28.738 -0.016 0.000 1.127 262 Q HN 0.595 nan 8.270 nan 0.000 0.503 263 D N 1.019 121.364 120.400 -0.091 0.000 2.255 263 D HA 0.324 4.965 4.640 0.001 0.000 0.249 263 D C -0.378 175.906 176.300 -0.026 0.000 1.078 263 D CA -0.022 53.895 54.000 -0.139 0.000 0.896 263 D CB 1.299 41.756 40.800 -0.572 0.000 1.194 263 D HN 0.127 nan 8.370 nan 0.000 0.429 264 A N 2.347 125.255 122.820 0.146 0.000 2.354 264 A HA 0.552 4.873 4.320 0.001 0.000 0.269 264 A C -0.184 177.496 177.584 0.160 0.000 1.109 264 A CA -0.326 51.795 52.037 0.140 0.000 0.800 264 A CB 0.317 19.403 19.000 0.144 0.000 1.045 264 A HN 0.554 nan 8.150 nan 0.000 0.489 265 L N 2.481 123.760 121.223 0.093 0.000 2.319 265 L HA 0.513 4.854 4.340 0.001 0.000 0.267 265 L C -1.837 175.071 176.870 0.063 0.000 1.011 265 L CA -2.104 52.787 54.840 0.085 0.000 0.818 265 L CB 1.894 43.985 42.059 0.053 0.000 1.316 265 L HN 0.573 nan 8.230 nan 0.000 0.432 266 P HA 0.102 nan 4.420 nan 0.000 0.270 266 P C -1.407 175.902 177.300 0.014 0.000 1.223 266 P CA -0.319 62.801 63.100 0.034 0.000 0.785 266 P CB 0.432 32.153 31.700 0.034 0.000 0.923 267 N N 1.415 120.115 118.700 0.000 0.000 2.706 267 N HA 0.295 5.035 4.740 0.001 0.000 0.240 267 N C -2.523 172.962 175.510 -0.042 0.000 1.039 267 N CA -1.299 51.743 53.050 -0.013 0.000 0.888 267 N CB 0.185 38.670 38.487 -0.003 0.000 1.128 267 N HN 0.269 nan 8.380 nan 0.000 0.512 268 P HA 0.062 nan 4.420 nan 0.000 0.268 268 P C -0.386 176.847 177.300 -0.112 0.000 1.205 268 P CA -0.045 62.992 63.100 -0.105 0.000 0.771 268 P CB 0.580 32.220 31.700 -0.099 0.000 0.858 269 T N 3.724 118.190 114.554 -0.147 0.000 2.817 269 T HA 0.364 4.714 4.350 0.001 0.000 0.293 269 T C 0.587 175.091 174.700 -0.326 0.000 0.964 269 T CA -0.171 61.760 62.100 -0.281 0.000 1.085 269 T CB -0.015 68.587 68.868 -0.443 0.000 0.921 269 T HN 0.194 nan 8.240 nan 0.000 0.502 270 I N 3.660 124.063 120.570 -0.279 0.000 2.342 270 I HA 0.348 4.519 4.170 0.001 0.000 0.291 270 I C -0.578 175.385 176.117 -0.256 0.000 1.010 270 I CA -0.671 60.536 61.300 -0.155 0.000 1.308 270 I CB 0.541 38.510 38.000 -0.053 0.000 1.400 270 I HN 0.571 nan 8.210 nan 0.000 0.488 271 Y N 4.383 124.697 120.300 0.023 0.000 2.528 271 Y HA 0.484 5.035 4.550 0.001 0.000 0.335 271 Y C 0.044 175.966 175.900 0.036 0.000 1.093 271 Y CA -0.993 57.113 58.100 0.010 0.000 1.134 271 Y CB 1.626 40.066 38.460 -0.034 0.000 1.253 271 Y HN 0.129 nan 8.280 nan 0.000 0.478 272 V N 4.375 124.405 119.914 0.194 0.000 2.385 272 V HA 0.250 4.371 4.120 0.001 0.000 0.269 272 V C -0.240 175.935 176.094 0.136 0.000 1.043 272 V CA -0.532 61.842 62.300 0.124 0.000 0.906 272 V CB 0.161 31.968 31.823 -0.027 0.000 0.995 272 V HN 0.485 nan 8.190 nan 0.000 0.467 273 L N 6.610 127.934 121.223 0.167 0.000 2.329 273 L HA 0.718 5.059 4.340 0.001 0.000 0.279 273 L C 0.097 177.067 176.870 0.166 0.000 1.014 273 L CA -0.557 54.353 54.840 0.117 0.000 0.814 273 L CB 1.725 43.841 42.059 0.096 0.000 1.257 273 L HN 0.582 nan 8.230 nan 0.000 0.424 274 R N 1.354 121.930 120.500 0.127 0.000 2.774 274 R HA 0.436 4.777 4.340 0.001 0.000 0.272 274 R C -0.924 175.446 176.300 0.118 0.000 1.000 274 R CA -1.109 55.078 56.100 0.144 0.000 0.906 274 R CB 2.648 33.029 30.300 0.135 0.000 1.227 274 R HN 0.491 nan 8.270 nan 0.000 0.468 275 R N 1.135 121.700 120.500 0.108 0.000 2.370 275 R HA -0.029 4.312 4.340 0.001 0.000 0.309 275 R C 0.812 177.175 176.300 0.104 0.000 1.059 275 R CA 0.219 56.377 56.100 0.096 0.000 0.981 275 R CB 0.285 30.626 30.300 0.069 0.000 0.972 275 R HN 0.672 nan 8.270 nan 0.000 0.437 276 H N 3.058 122.140 119.070 0.021 0.000 2.389 276 H HA -0.120 4.437 4.556 0.001 0.000 0.299 276 H C 1.077 176.413 175.328 0.014 0.000 1.081 276 H CA 2.317 58.372 56.048 0.012 0.000 1.345 276 H CB 0.301 30.063 29.762 -0.000 0.000 1.393 276 H HN 0.821 nan 8.280 nan 0.000 0.520 277 D N 0.070 120.423 120.400 -0.079 0.000 2.363 277 D HA -0.048 4.593 4.640 0.001 0.000 0.226 277 D C 0.113 176.358 176.300 -0.090 0.000 1.020 277 D CA 0.075 54.000 54.000 -0.125 0.000 0.892 277 D CB -0.508 40.276 40.800 -0.025 0.000 0.900 277 D HN 0.361 nan 8.370 nan 0.000 0.531 278 L N 1.784 122.973 121.223 -0.057 0.000 2.290 278 L HA 0.345 4.686 4.340 0.001 0.000 0.284 278 L C -2.086 174.761 176.870 -0.038 0.000 1.078 278 L CA -2.002 52.822 54.840 -0.027 0.000 0.815 278 L CB 0.769 42.833 42.059 0.009 0.000 1.162 278 L HN -0.174 nan 8.230 nan 0.000 0.435 279 P HA 0.037 nan 4.420 nan 0.000 0.276 279 P C -0.229 177.074 177.300 0.004 0.000 1.243 279 P CA -0.127 62.958 63.100 -0.025 0.000 0.768 279 P CB 1.504 33.192 31.700 -0.020 0.000 0.856 280 V N 4.859 124.779 119.914 0.010 0.000 2.655 280 V HA 0.086 4.206 4.120 0.001 0.000 0.300 280 V C 0.842 176.962 176.094 0.043 0.000 1.044 280 V CA 0.240 62.562 62.300 0.037 0.000 1.095 280 V CB 0.470 32.310 31.823 0.029 0.000 0.952 280 V HN 0.848 nan 8.190 nan 0.000 0.485 281 T N 5.199 119.789 114.554 0.061 0.000 2.898 281 T HA 0.285 4.636 4.350 0.001 0.000 0.301 281 T C -1.666 173.086 174.700 0.088 0.000 1.049 281 T CA -1.039 61.098 62.100 0.061 0.000 1.095 281 T CB 0.949 69.858 68.868 0.067 0.000 0.976 281 T HN 0.572 nan 8.240 nan 0.000 0.539 282 P HA -0.112 nan 4.420 nan 0.000 0.216 282 P C 1.696 179.180 177.300 0.306 0.000 1.153 282 P CA 1.737 64.979 63.100 0.238 0.000 0.858 282 P CB -0.286 31.557 31.700 0.238 0.000 0.789 283 A N -0.188 122.799 122.820 0.277 0.000 1.877 283 A HA -0.108 4.213 4.320 0.001 0.000 0.216 283 A C 2.337 179.950 177.584 0.048 0.000 1.186 283 A CA 2.165 54.286 52.037 0.140 0.000 0.620 283 A CB -1.614 17.525 19.000 0.233 0.000 0.822 283 A HN 0.192 nan 8.150 nan 0.000 0.443 284 A N -0.154 122.716 122.820 0.082 0.000 1.933 284 A HA 0.166 4.487 4.320 0.001 0.000 0.218 284 A C 2.495 180.077 177.584 -0.005 0.000 1.175 284 A CA 2.050 54.136 52.037 0.083 0.000 0.628 284 A CB -1.017 18.097 19.000 0.191 0.000 0.814 284 A HN 1.081 nan 8.150 nan 0.000 0.444 285 A N -0.345 122.483 122.820 0.012 0.000 1.908 285 A HA 0.054 4.375 4.320 0.001 0.000 0.218 285 A C 2.427 179.998 177.584 -0.022 0.000 1.181 285 A CA 2.063 54.087 52.037 -0.022 0.000 0.627 285 A CB -1.453 17.566 19.000 0.030 0.000 0.818 285 A HN 0.760 nan 8.150 nan 0.000 0.445 286 G N -0.306 108.508 108.800 0.024 0.000 2.440 286 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 286 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 286 G C 1.482 176.550 174.900 0.281 0.000 1.154 286 G CA 1.282 46.458 45.100 0.127 0.000 0.767 286 G HN 0.500 nan 8.290 nan 0.000 0.552 287 L N 0.808 122.074 121.223 0.072 0.000 2.027 287 L HA 0.135 4.476 4.340 0.001 0.000 0.206 287 L C 2.693 179.489 176.870 -0.123 0.000 1.074 287 L CA 1.229 55.981 54.840 -0.148 0.000 0.745 287 L CB -0.547 41.076 42.059 -0.727 0.000 0.898 287 L HN 0.275 nan 8.230 nan 0.000 0.433 288 I N -0.420 119.967 120.570 -0.306 0.000 2.208 288 I HA -0.351 3.820 4.170 0.001 0.000 0.245 288 I C 2.745 178.753 176.117 -0.182 0.000 1.097 288 I CA 1.701 62.752 61.300 -0.416 0.000 1.363 288 I CB -0.430 37.261 38.000 -0.515 0.000 1.051 288 I HN 0.346 nan 8.210 nan 0.000 0.413 289 R N 0.489 120.911 120.500 -0.130 0.000 2.083 289 R HA -0.227 4.114 4.340 0.001 0.000 0.237 289 R C 2.192 178.416 176.300 -0.127 0.000 1.137 289 R CA 2.074 58.075 56.100 -0.165 0.000 0.951 289 R CB -0.483 29.675 30.300 -0.236 0.000 0.851 289 R HN 0.351 nan 8.270 nan 0.000 0.434 290 W N 0.582 121.937 121.300 0.093 0.000 2.388 290 W HA -0.033 4.628 4.660 0.001 0.000 0.294 290 W C 2.053 178.699 176.519 0.212 0.000 1.212 290 W CA 0.493 57.951 57.345 0.189 0.000 1.271 290 W CB -0.060 29.578 29.460 0.296 0.000 1.126 290 W HN 0.088 nan 8.180 nan 0.000 0.535 291 I N -0.121 120.625 120.570 0.294 0.000 2.179 291 I HA -0.344 3.826 4.170 0.001 0.000 0.242 291 I C 2.609 178.798 176.117 0.121 0.000 1.088 291 I CA 1.172 62.581 61.300 0.182 0.000 1.357 291 I CB -0.665 37.347 38.000 0.020 0.000 1.051 291 I HN -0.002 nan 8.210 nan 0.000 0.409 292 Q N -0.204 119.614 119.800 0.030 0.000 2.084 292 Q HA -0.276 4.065 4.340 0.001 0.000 0.202 292 Q C 2.168 178.149 176.000 -0.032 0.000 0.978 292 Q CA 1.876 57.661 55.803 -0.031 0.000 0.844 292 Q CB -0.569 28.125 28.738 -0.073 0.000 0.898 292 Q HN 0.615 nan 8.270 nan 0.000 0.426 293 H N 0.229 119.246 119.070 -0.088 0.000 2.293 293 H HA -0.120 4.437 4.556 0.001 0.000 0.300 293 H C 1.845 177.088 175.328 -0.141 0.000 1.082 293 H CA 1.974 57.929 56.048 -0.155 0.000 1.308 293 H CB 0.002 29.625 29.762 -0.230 0.000 1.375 293 H HN 0.285 nan 8.280 nan 0.000 0.495 294 H N -0.702 118.382 119.070 0.023 0.000 2.462 294 H HA 0.110 4.667 4.556 0.001 0.000 0.292 294 H C 2.240 177.514 175.328 -0.090 0.000 1.049 294 H CA 0.947 56.973 56.048 -0.036 0.000 1.334 294 H CB -0.265 29.585 29.762 0.147 0.000 1.404 294 H HN 0.566 nan 8.280 nan 0.000 0.544 295 A N 1.326 124.136 122.820 -0.017 0.000 1.930 295 A HA -0.045 4.276 4.320 0.001 0.000 0.217 295 A C 1.588 178.861 177.584 -0.518 0.000 1.175 295 A CA 0.321 52.179 52.037 -0.297 0.000 0.627 295 A CB -0.557 18.274 19.000 -0.281 0.000 0.815 295 A HN 0.227 nan 8.150 nan 0.000 0.443 296 L N 0.000 121.017 121.223 -0.343 0.000 2.949 296 L HA 0.000 4.341 4.340 0.001 0.000 0.249 296 L CA 0.000 54.661 54.840 -0.299 0.000 0.813 296 L CB 0.000 41.920 42.059 -0.232 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502