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 1tnb_1_K DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.810 175.800 0.017 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.005 39.000 0.008 0.000 1.145 56 L N 2.438 123.816 121.223 0.259 0.000 2.515 56 L HA 0.369 4.709 4.340 0.001 0.000 0.281 56 L C 0.553 177.542 176.870 0.198 0.000 1.131 56 L CA 0.211 55.147 54.840 0.159 0.000 0.905 56 L CB -0.248 41.849 42.059 0.064 0.000 1.246 56 L HN 0.288 nan 8.230 nan 0.000 0.463 57 S N 3.531 119.323 115.700 0.153 0.000 2.558 57 S HA 0.053 4.523 4.470 0.001 0.000 0.288 57 S C 1.534 176.179 174.600 0.075 0.000 1.318 57 S CA -0.301 57.958 58.200 0.098 0.000 1.056 57 S CB 0.393 63.626 63.200 0.055 0.000 0.853 57 S HN 0.705 nan 8.310 nan 0.000 0.505 58 L N 2.931 124.090 121.223 -0.105 0.000 2.191 58 L HA -0.062 4.278 4.340 0.001 0.000 0.212 58 L C 1.393 178.033 176.870 -0.382 0.000 1.103 58 L CA 1.106 55.657 54.840 -0.481 0.000 0.769 58 L CB -0.165 41.678 42.059 -0.360 0.000 0.908 58 L HN 0.641 nan 8.230 nan 0.000 0.438 59 D N -1.248 119.065 120.400 -0.145 0.000 2.349 59 D HA 0.018 4.658 4.640 0.001 0.000 0.214 59 D C 0.909 177.203 176.300 -0.011 0.000 1.063 59 D CA 0.171 54.125 54.000 -0.076 0.000 0.847 59 D CB 0.329 41.104 40.800 -0.042 0.000 0.933 59 D HN 0.038 nan 8.370 nan 0.000 0.513 60 S N 2.043 117.762 115.700 0.033 0.000 2.560 60 S HA 0.045 4.516 4.470 0.001 0.000 0.284 60 S C -0.998 173.652 174.600 0.083 0.000 1.327 60 S CA -1.001 57.243 58.200 0.073 0.000 1.055 60 S CB 1.313 64.581 63.200 0.113 0.000 0.868 60 S HN -0.033 nan 8.310 nan 0.000 0.506 61 P HA -0.053 nan 4.420 nan 0.000 0.220 61 P C 0.873 178.205 177.300 0.054 0.000 1.148 61 P CA 1.257 64.385 63.100 0.047 0.000 0.803 61 P CB -0.378 31.339 31.700 0.028 0.000 0.782 62 T N -5.407 109.178 114.554 0.052 0.000 3.186 62 T HA 0.083 4.434 4.350 0.001 0.000 0.257 62 T C 0.457 175.173 174.700 0.028 0.000 1.029 62 T CA -0.791 61.324 62.100 0.025 0.000 0.916 62 T CB -1.257 67.607 68.868 -0.006 0.000 1.041 62 T HN -0.030 nan 8.240 nan 0.000 0.562 63 Y N 1.924 122.205 120.300 -0.033 0.000 2.683 63 Y HA 0.365 4.916 4.550 0.001 0.000 0.340 63 Y C -0.515 175.348 175.900 -0.061 0.000 1.245 63 Y CA -0.059 58.012 58.100 -0.048 0.000 1.485 63 Y CB 0.480 38.920 38.460 -0.033 0.000 1.328 63 Y HN 0.064 nan 8.280 nan 0.000 0.603 64 V N 7.253 126.577 119.914 -0.984 0.000 2.638 64 V HA 0.226 4.347 4.120 0.001 0.000 0.306 64 V C -0.304 175.265 176.094 -0.875 0.000 1.052 64 V CA -1.315 60.593 62.300 -0.653 0.000 0.885 64 V CB 1.662 33.235 31.823 -0.417 0.000 0.999 64 V HN 0.723 nan 8.190 nan 0.000 0.424 65 L N 3.209 124.217 121.223 -0.358 0.000 2.499 65 L HA 0.066 4.406 4.340 0.001 0.000 0.281 65 L C 1.152 177.830 176.870 -0.320 0.000 1.234 65 L CA 0.383 55.127 54.840 -0.161 0.000 0.839 65 L CB 0.172 42.239 42.059 0.012 0.000 1.104 65 L HN 0.719 nan 8.230 nan 0.000 0.500 66 Y N 1.106 121.141 120.300 -0.442 0.000 2.293 66 Y HA -0.210 4.340 4.550 0.001 0.000 0.291 66 Y C 2.491 177.963 175.900 -0.713 0.000 1.137 66 Y CA 1.329 58.946 58.100 -0.804 0.000 1.202 66 Y CB -0.175 37.434 38.460 -1.418 0.000 0.990 66 Y HN 0.568 nan 8.280 nan 0.000 0.537 67 R N -0.065 120.298 120.500 -0.228 0.000 2.237 67 R HA -0.100 4.241 4.340 0.001 0.000 0.219 67 R C 0.206 176.521 176.300 0.026 0.000 1.080 67 R CA 1.858 57.994 56.100 0.060 0.000 0.995 67 R CB -0.205 30.211 30.300 0.193 0.000 0.875 67 R HN 0.144 nan 8.270 nan 0.000 0.462 68 D N 0.494 120.859 120.400 -0.059 0.000 2.424 68 D HA 0.119 4.760 4.640 0.001 0.000 0.220 68 D C -0.374 175.879 176.300 -0.078 0.000 1.150 68 D CA 0.001 53.971 54.000 -0.049 0.000 0.831 68 D CB 0.423 41.188 40.800 -0.058 0.000 0.981 68 D HN 0.204 nan 8.370 nan 0.000 0.500 69 R N 0.301 120.751 120.500 -0.084 0.000 2.346 69 R HA 0.538 4.879 4.340 0.001 0.000 0.311 69 R C 1.002 177.328 176.300 0.044 0.000 0.983 69 R CA -0.360 55.709 56.100 -0.051 0.000 0.880 69 R CB 1.721 31.986 30.300 -0.059 0.000 1.100 69 R HN -0.121 nan 8.270 nan 0.000 0.453 70 A N 3.226 126.050 122.820 0.007 0.000 1.902 70 A HA -0.208 4.113 4.320 0.001 0.000 0.217 70 A C 1.453 179.038 177.584 0.001 0.000 1.181 70 A CA 1.477 53.518 52.037 0.008 0.000 0.623 70 A CB -0.223 18.765 19.000 -0.020 0.000 0.818 70 A HN 0.806 nan 8.150 nan 0.000 0.443 71 E N -1.365 118.812 120.200 -0.039 0.000 2.331 71 E HA -0.200 4.151 4.350 0.001 0.000 0.199 71 E C 1.013 177.436 176.600 -0.296 0.000 1.008 71 E CA 1.165 57.457 56.400 -0.180 0.000 0.843 71 E CB -0.330 29.209 29.700 -0.268 0.000 0.761 71 E HN 0.908 nan 8.360 nan 0.000 0.507 72 W N -0.213 121.090 121.300 0.006 0.000 3.127 72 W HA 0.499 5.160 4.660 0.001 0.000 0.344 72 W C 1.914 178.507 176.519 0.123 0.000 1.151 72 W CA 0.028 57.422 57.345 0.082 0.000 1.765 72 W CB 0.131 29.615 29.460 0.040 0.000 1.085 72 W HN 0.055 nan 8.180 nan 0.000 0.596 73 A N 1.274 124.222 122.820 0.214 0.000 1.997 73 A HA -0.296 4.025 4.320 0.001 0.000 0.221 73 A C 1.846 179.520 177.584 0.150 0.000 1.172 73 A CA 2.349 54.484 52.037 0.164 0.000 0.645 73 A CB -0.744 18.306 19.000 0.084 0.000 0.813 73 A HN 0.459 nan 8.150 nan 0.000 0.454 74 D N -1.341 119.131 120.400 0.120 0.000 2.347 74 D HA 0.006 4.646 4.640 0.001 0.000 0.213 74 D C 0.411 176.781 176.300 0.117 0.000 0.985 74 D CA 0.188 54.240 54.000 0.087 0.000 0.879 74 D CB -0.103 40.718 40.800 0.035 0.000 0.919 74 D HN 0.286 nan 8.370 nan 0.000 0.526 75 I N 2.120 122.818 120.570 0.214 0.000 2.353 75 I HA 0.165 4.335 4.170 0.001 0.000 0.293 75 I C -0.107 176.092 176.117 0.136 0.000 0.992 75 I CA -0.654 60.774 61.300 0.213 0.000 1.268 75 I CB 1.514 39.755 38.000 0.402 0.000 1.387 75 I HN -0.197 nan 8.210 nan 0.000 0.478 76 D N 8.395 128.804 120.400 0.014 0.000 2.313 76 D HA 0.251 4.892 4.640 0.001 0.000 0.239 76 D C -2.051 174.112 176.300 -0.230 0.000 1.142 76 D CA -1.002 52.958 54.000 -0.067 0.000 0.847 76 D CB 1.228 42.005 40.800 -0.039 0.000 1.082 76 D HN 0.251 nan 8.370 nan 0.000 0.480 77 P HA -0.012 nan 4.420 nan 0.000 0.266 77 P C -0.331 176.791 177.300 -0.296 0.000 1.195 77 P CA -0.239 62.485 63.100 -0.626 0.000 0.768 77 P CB 0.949 32.201 31.700 -0.747 0.000 0.838 78 V N 5.743 125.505 119.914 -0.254 0.000 2.347 78 V HA 0.300 4.421 4.120 0.001 0.000 0.280 78 V C -1.571 174.463 176.094 -0.101 0.000 1.021 78 V CA -1.758 60.455 62.300 -0.145 0.000 0.847 78 V CB 1.212 32.954 31.823 -0.134 0.000 0.990 78 V HN 0.615 nan 8.190 nan 0.000 0.444 79 P HA 0.290 nan 4.420 nan 0.000 0.280 79 P C -1.313 175.981 177.300 -0.010 0.000 1.272 79 P CA -0.701 62.385 63.100 -0.024 0.000 0.819 79 P CB 1.316 33.009 31.700 -0.012 0.000 1.122 80 Q N 1.635 121.441 119.800 0.011 0.000 2.282 80 Q HA 0.375 4.715 4.340 0.001 0.000 0.260 80 Q C -0.969 175.044 176.000 0.022 0.000 0.964 80 Q CA -0.695 55.119 55.803 0.018 0.000 0.880 80 Q CB 0.834 29.588 28.738 0.028 0.000 1.286 80 Q HN 0.405 nan 8.270 nan 0.000 0.445 81 N N 2.528 121.238 118.700 0.016 0.000 2.480 81 N HA 0.175 4.916 4.740 0.001 0.000 0.289 81 N C -1.422 174.096 175.510 0.014 0.000 1.073 81 N CA -0.558 52.502 53.050 0.015 0.000 0.885 81 N CB 1.677 40.169 38.487 0.009 0.000 1.421 81 N HN 0.581 nan 8.380 nan 0.000 0.503 82 D N 1.094 121.503 120.400 0.015 0.000 2.336 82 D HA 0.273 4.914 4.640 0.001 0.000 0.228 82 D C 1.142 177.447 176.300 0.007 0.000 1.120 82 D CA 0.718 54.725 54.000 0.012 0.000 0.839 82 D CB -0.061 40.745 40.800 0.010 0.000 0.932 82 D HN 0.929 nan 8.370 nan 0.000 0.509 83 G N 1.749 110.553 108.800 0.007 0.000 2.796 83 G HA2 -0.242 3.718 3.960 0.001 0.000 0.226 83 G HA3 -0.242 3.718 3.960 0.001 0.000 0.226 83 G C -1.193 173.709 174.900 0.003 0.000 1.381 83 G CA -0.401 44.702 45.100 0.005 0.000 0.867 83 G HN 0.094 nan 8.290 nan 0.000 0.552 84 P HA -0.035 nan 4.420 nan 0.000 0.216 84 P C 0.786 178.086 177.300 -0.001 0.000 1.157 84 P CA 1.940 65.040 63.100 0.001 0.000 0.880 84 P CB -0.021 31.680 31.700 0.001 0.000 0.791 85 S N 1.401 117.100 115.700 -0.002 0.000 2.252 85 S HA 0.314 4.785 4.470 0.001 0.000 0.187 85 S C -2.302 172.295 174.600 -0.005 0.000 1.587 85 S CA -0.960 57.238 58.200 -0.004 0.000 1.215 85 S CB 0.737 63.935 63.200 -0.004 0.000 1.085 85 S HN 0.205 nan 8.310 nan 0.000 0.466 86 P HA 0.209 nan 4.420 nan 0.000 0.268 86 P C -0.670 176.622 177.300 -0.013 0.000 1.205 86 P CA -0.187 62.909 63.100 -0.008 0.000 0.771 86 P CB 0.730 32.425 31.700 -0.009 0.000 0.858 87 V N 3.087 122.994 119.914 -0.012 0.000 2.581 87 V HA 0.095 4.215 4.120 0.001 0.000 0.303 87 V C 0.793 176.874 176.094 -0.022 0.000 1.041 87 V CA -0.798 61.493 62.300 -0.015 0.000 0.907 87 V CB 1.583 33.400 31.823 -0.010 0.000 0.994 87 V HN 0.478 nan 8.190 nan 0.000 0.442 88 V N 2.306 122.202 119.914 -0.029 0.000 5.359 88 V HA -0.236 3.885 4.120 0.001 0.000 0.278 88 V C 0.649 176.710 176.094 -0.056 0.000 0.622 88 V CA 1.421 63.698 62.300 -0.039 0.000 0.649 88 V CB -1.770 30.036 31.823 -0.028 0.000 0.408 88 V HN 1.131 nan 8.190 nan 0.000 0.918 89 Q N 0.916 120.678 119.800 -0.064 0.000 2.296 89 Q HA 0.520 4.860 4.340 0.001 0.000 0.262 89 Q C -0.150 175.754 176.000 -0.159 0.000 0.981 89 Q CA -0.433 55.318 55.803 -0.085 0.000 0.905 89 Q CB 0.829 29.528 28.738 -0.064 0.000 1.186 89 Q HN 0.744 nan 8.270 nan 0.000 0.399 90 I N 5.548 125.971 120.570 -0.246 0.000 2.365 90 I HA 0.185 4.356 4.170 0.001 0.000 0.291 90 I C -0.026 175.691 176.117 -0.666 0.000 1.004 90 I CA -1.089 59.926 61.300 -0.473 0.000 1.311 90 I CB 0.774 38.392 38.000 -0.637 0.000 1.401 90 I HN 0.636 nan 8.210 nan 0.000 0.491 91 I N 4.695 124.943 120.570 -0.537 0.000 2.395 91 I HA 0.343 4.513 4.170 0.001 0.000 0.289 91 I C -0.968 174.809 176.117 -0.568 0.000 1.023 91 I CA -0.030 61.024 61.300 -0.411 0.000 1.350 91 I CB -0.039 37.834 38.000 -0.211 0.000 1.409 91 I HN 0.272 nan 8.210 nan 0.000 0.507 92 Y N 3.350 123.555 120.300 -0.157 0.000 2.429 92 Y HA 0.584 5.134 4.550 0.001 0.000 0.342 92 Y C 0.929 176.802 175.900 -0.045 0.000 1.004 92 Y CA -0.829 57.156 58.100 -0.192 0.000 1.075 92 Y CB 2.001 40.340 38.460 -0.201 0.000 1.214 92 Y HN 0.832 nan 8.280 nan 0.000 0.455 93 S N 0.675 116.489 115.700 0.190 0.000 2.617 93 S HA 0.070 4.540 4.470 0.001 0.000 0.259 93 S C 0.937 175.655 174.600 0.197 0.000 1.301 93 S CA -0.593 57.705 58.200 0.164 0.000 0.984 93 S CB 0.902 64.199 63.200 0.162 0.000 0.954 93 S HN 0.769 nan 8.310 nan 0.000 0.572 94 E N 0.904 121.192 120.200 0.147 0.000 2.051 94 E HA -0.140 4.211 4.350 0.001 0.000 0.192 94 E C 1.969 178.670 176.600 0.169 0.000 0.991 94 E CA 1.225 57.712 56.400 0.144 0.000 0.799 94 E CB -0.319 29.449 29.700 0.114 0.000 0.748 94 E HN 0.666 nan 8.360 nan 0.000 0.449 95 K N -0.213 120.283 120.400 0.160 0.000 2.032 95 K HA -0.156 4.165 4.320 0.001 0.000 0.209 95 K C 2.162 178.853 176.600 0.150 0.000 1.048 95 K CA 1.172 57.544 56.287 0.141 0.000 0.927 95 K CB -0.320 32.202 32.500 0.038 0.000 0.712 95 K HN 0.028 nan 8.250 nan 0.000 0.441 96 F N 1.325 121.310 119.950 0.060 0.000 2.046 96 F HA -0.278 4.250 4.527 0.001 0.000 0.297 96 F C 2.678 178.497 175.800 0.032 0.000 1.123 96 F CA 1.751 59.784 58.000 0.055 0.000 1.199 96 F CB -0.102 38.954 39.000 0.093 0.000 0.972 96 F HN -0.047 nan 8.300 nan 0.000 0.474 97 R N 0.316 121.023 120.500 0.345 0.000 2.105 97 R HA -0.234 4.106 4.340 0.001 0.000 0.239 97 R C 1.928 178.322 176.300 0.156 0.000 1.135 97 R CA 2.127 58.349 56.100 0.203 0.000 0.967 97 R CB -0.638 29.770 30.300 0.179 0.000 0.861 97 R HN 0.429 nan 8.270 nan 0.000 0.442 98 D N -0.789 119.704 120.400 0.155 0.000 2.084 98 D HA -0.140 4.501 4.640 0.001 0.000 0.194 98 D C 1.801 178.134 176.300 0.054 0.000 0.990 98 D CA 1.679 55.773 54.000 0.156 0.000 0.826 98 D CB 0.015 40.923 40.800 0.179 0.000 0.971 98 D HN 0.078 nan 8.370 nan 0.000 0.453 99 V N -0.205 119.656 119.914 -0.087 0.000 2.282 99 V HA -0.280 3.841 4.120 0.001 0.000 0.249 99 V C 2.100 177.934 176.094 -0.433 0.000 1.057 99 V CA 1.804 63.851 62.300 -0.422 0.000 1.032 99 V CB -0.799 30.751 31.823 -0.455 0.000 0.645 99 V HN 0.336 nan 8.190 nan 0.000 0.447 100 Y N -0.012 120.164 120.300 -0.206 0.000 2.373 100 Y HA -0.120 4.430 4.550 0.001 0.000 0.293 100 Y C 2.443 178.315 175.900 -0.048 0.000 1.129 100 Y CA 1.307 59.339 58.100 -0.114 0.000 1.226 100 Y CB -0.203 38.174 38.460 -0.139 0.000 1.000 100 Y HN 0.303 nan 8.280 nan 0.000 0.549 101 D N -1.217 119.211 120.400 0.048 0.000 2.178 101 D HA -0.181 4.459 4.640 0.001 0.000 0.202 101 D C 1.518 177.685 176.300 -0.223 0.000 0.974 101 D CA 1.388 55.357 54.000 -0.051 0.000 0.841 101 D CB -0.185 40.591 40.800 -0.040 0.000 0.953 101 D HN 0.369 nan 8.370 nan 0.000 0.478 102 Y N -0.560 119.598 120.300 -0.236 0.000 2.365 102 Y HA -0.045 4.506 4.550 0.001 0.000 0.293 102 Y C 1.999 177.716 175.900 -0.305 0.000 1.119 102 Y CA 0.189 58.091 58.100 -0.330 0.000 1.203 102 Y CB -0.347 37.716 38.460 -0.661 0.000 1.026 102 Y HN -0.100 nan 8.280 nan 0.000 0.549 103 F N 1.182 120.924 119.950 -0.346 0.000 2.095 103 F HA -0.219 4.309 4.527 0.001 0.000 0.298 103 F C 2.220 177.870 175.800 -0.250 0.000 1.104 103 F CA 1.627 59.417 58.000 -0.349 0.000 1.232 103 F CB -0.408 38.282 39.000 -0.516 0.000 0.987 103 F HN -0.171 nan 8.300 nan 0.000 0.475 104 R N 0.291 120.629 120.500 -0.270 0.000 2.103 104 R HA -0.182 4.159 4.340 0.001 0.000 0.242 104 R C 2.481 178.575 176.300 -0.342 0.000 1.142 104 R CA 1.371 57.281 56.100 -0.318 0.000 0.960 104 R CB -0.992 29.236 30.300 -0.119 0.000 0.858 104 R HN 0.435 nan 8.270 nan 0.000 0.439 105 A N 0.722 123.377 122.820 -0.276 0.000 1.851 105 A HA -0.150 4.170 4.320 0.001 0.000 0.216 105 A C 2.394 179.871 177.584 -0.179 0.000 1.195 105 A CA 1.774 53.685 52.037 -0.209 0.000 0.622 105 A CB -0.774 18.096 19.000 -0.216 0.000 0.831 105 A HN 0.126 nan 8.150 nan 0.000 0.444 106 V N 0.224 120.041 119.914 -0.161 0.000 2.332 106 V HA -0.239 3.882 4.120 0.001 0.000 0.248 106 V C 2.500 178.376 176.094 -0.364 0.000 1.055 106 V CA 1.789 64.028 62.300 -0.100 0.000 1.038 106 V CB -0.837 31.023 31.823 0.061 0.000 0.651 106 V HN 0.581 nan 8.190 nan 0.000 0.450 107 L N 0.086 120.848 121.223 -0.767 0.000 2.017 107 L HA -0.241 4.100 4.340 0.001 0.000 0.208 107 L C 2.567 179.141 176.870 -0.494 0.000 1.073 107 L CA 2.411 56.646 54.840 -1.008 0.000 0.745 107 L CB -0.819 40.471 42.059 -1.282 0.000 0.894 107 L HN 0.491 nan 8.230 nan 0.000 0.432 108 Q N -0.184 119.407 119.800 -0.349 0.000 2.234 108 Q HA -0.220 4.120 4.340 0.001 0.000 0.206 108 Q C 1.705 177.634 176.000 -0.119 0.000 0.980 108 Q CA 1.487 57.175 55.803 -0.192 0.000 0.869 108 Q CB 0.108 28.754 28.738 -0.154 0.000 0.912 108 Q HN 0.419 nan 8.270 nan 0.000 0.436 109 R N 0.139 120.574 120.500 -0.109 0.000 2.359 109 R HA 0.025 4.366 4.340 0.001 0.000 0.231 109 R C -0.209 176.093 176.300 0.003 0.000 0.913 109 R CA 0.397 56.475 56.100 -0.038 0.000 1.075 109 R CB 0.419 30.710 30.300 -0.015 0.000 1.087 109 R HN 0.173 nan 8.270 nan 0.000 0.515 110 D N 2.377 122.771 120.400 -0.011 0.000 2.702 110 D HA -0.228 4.412 4.640 0.001 0.000 0.233 110 D C -0.628 175.791 176.300 0.197 0.000 1.164 110 D CA 0.791 54.867 54.000 0.125 0.000 0.638 110 D CB -0.718 40.149 40.800 0.112 0.000 1.041 110 D HN 0.442 nan 8.370 nan 0.000 0.422 111 E N 0.652 120.973 120.200 0.201 0.000 2.159 111 E HA -0.002 4.348 4.350 0.001 0.000 0.272 111 E C 0.252 176.995 176.600 0.239 0.000 1.138 111 E CA -0.427 56.084 56.400 0.185 0.000 0.915 111 E CB 0.378 30.168 29.700 0.151 0.000 1.028 111 E HN 0.058 nan 8.360 nan 0.000 0.423 112 R N 3.142 123.714 120.500 0.119 0.000 4.779 112 R HA 0.075 4.416 4.340 0.001 0.000 0.217 112 R C 0.005 176.315 176.300 0.015 0.000 1.934 112 R CA -0.059 56.058 56.100 0.029 0.000 1.623 112 R CB -0.904 29.388 30.300 -0.014 0.000 1.364 112 R HN 0.417 nan 8.270 nan 0.000 0.799 113 S N -1.237 114.500 115.700 0.062 0.000 2.713 113 S HA 0.269 4.740 4.470 0.001 0.000 0.283 113 S C 0.960 175.597 174.600 0.061 0.000 1.161 113 S CA -0.822 57.399 58.200 0.035 0.000 0.999 113 S CB 2.178 65.387 63.200 0.015 0.000 1.039 113 S HN 0.158 nan 8.310 nan 0.000 0.548 114 E N 0.783 121.004 120.200 0.035 0.000 2.216 114 E HA -0.081 4.270 4.350 0.001 0.000 0.192 114 E C 2.200 178.899 176.600 0.165 0.000 0.988 114 E CA 0.674 57.120 56.400 0.077 0.000 0.834 114 E CB -0.117 29.598 29.700 0.025 0.000 0.772 114 E HN 0.814 nan 8.360 nan 0.000 0.479 115 R N 0.007 120.571 120.500 0.107 0.000 2.115 115 R HA 0.116 4.456 4.340 0.001 0.000 0.226 115 R C 2.197 178.768 176.300 0.451 0.000 1.100 115 R CA 1.130 57.346 56.100 0.193 0.000 0.980 115 R CB -0.400 29.782 30.300 -0.196 0.000 0.875 115 R HN -0.020 nan 8.270 nan 0.000 0.445 116 A N 1.476 124.526 122.820 0.383 0.000 1.873 116 A HA -0.134 4.187 4.320 0.001 0.000 0.215 116 A C 1.997 179.790 177.584 0.347 0.000 1.186 116 A CA 1.063 53.384 52.037 0.474 0.000 0.616 116 A CB -0.731 18.538 19.000 0.447 0.000 0.823 116 A HN 0.425 nan 8.150 nan 0.000 0.442 117 F N 1.042 121.055 119.950 0.105 0.000 2.120 117 F HA -0.212 4.316 4.527 0.001 0.000 0.300 117 F C 2.114 177.916 175.800 0.003 0.000 1.095 117 F CA 2.266 60.268 58.000 0.004 0.000 1.249 117 F CB -0.192 38.778 39.000 -0.050 0.000 0.995 117 F HN 0.158 nan 8.300 nan 0.000 0.480 118 K N -0.356 120.082 120.400 0.062 0.000 2.148 118 K HA -0.155 4.166 4.320 0.001 0.000 0.204 118 K C 1.929 178.514 176.600 -0.025 0.000 1.050 118 K CA 1.325 57.589 56.287 -0.038 0.000 0.942 118 K CB -0.530 32.056 32.500 0.143 0.000 0.724 118 K HN 0.274 nan 8.250 nan 0.000 0.446 119 L N 1.685 122.974 121.223 0.110 0.000 2.083 119 L HA -0.172 4.168 4.340 0.001 0.000 0.209 119 L C 2.331 179.086 176.870 -0.191 0.000 1.083 119 L CA 2.188 57.026 54.840 -0.003 0.000 0.752 119 L CB -1.106 40.958 42.059 0.009 0.000 0.899 119 L HN 0.318 nan 8.230 nan 0.000 0.433 120 T N -2.768 111.678 114.554 -0.179 0.000 2.803 120 T HA -0.288 4.063 4.350 0.001 0.000 0.269 120 T C 2.098 176.523 174.700 -0.457 0.000 1.052 120 T CA 1.427 63.330 62.100 -0.328 0.000 1.136 120 T CB -0.629 68.075 68.868 -0.274 0.000 0.864 120 T HN 0.456 nan 8.240 nan 0.000 0.467 121 R N 1.143 121.377 120.500 -0.443 0.000 2.105 121 R HA -0.147 4.194 4.340 0.001 0.000 0.239 121 R C 1.787 177.927 176.300 -0.267 0.000 1.135 121 R CA 2.028 57.900 56.100 -0.379 0.000 0.967 121 R CB -0.397 29.671 30.300 -0.388 0.000 0.861 121 R HN 0.394 nan 8.270 nan 0.000 0.442 122 D N 0.002 120.250 120.400 -0.254 0.000 2.123 122 D HA -0.058 4.582 4.640 0.001 0.000 0.200 122 D C 1.724 177.796 176.300 -0.380 0.000 0.976 122 D CA 1.386 55.244 54.000 -0.237 0.000 0.831 122 D CB -0.247 40.468 40.800 -0.143 0.000 0.974 122 D HN 0.350 nan 8.370 nan 0.000 0.469 123 A N 0.749 123.239 122.820 -0.551 0.000 1.902 123 A HA -0.134 4.187 4.320 0.001 0.000 0.217 123 A C 2.338 179.655 177.584 -0.444 0.000 1.181 123 A CA 0.894 52.472 52.037 -0.764 0.000 0.623 123 A CB -0.706 17.587 19.000 -1.178 0.000 0.818 123 A HN 0.198 nan 8.150 nan 0.000 0.443 124 I N -0.782 119.513 120.570 -0.457 0.000 2.315 124 I HA -0.222 3.948 4.170 0.001 0.000 0.248 124 I C 2.545 178.555 176.117 -0.180 0.000 1.117 124 I CA 1.630 62.698 61.300 -0.386 0.000 1.404 124 I CB -0.275 37.370 38.000 -0.591 0.000 1.071 124 I HN 0.535 nan 8.210 nan 0.000 0.419 125 E N 1.313 121.411 120.200 -0.171 0.000 2.106 125 E HA -0.197 4.153 4.350 0.001 0.000 0.192 125 E C 2.326 178.874 176.600 -0.086 0.000 0.984 125 E CA 0.977 57.319 56.400 -0.098 0.000 0.806 125 E CB 0.078 29.719 29.700 -0.098 0.000 0.750 125 E HN 0.475 nan 8.360 nan 0.000 0.458 126 L N 0.006 121.126 121.223 -0.170 0.000 2.156 126 L HA -0.033 4.308 4.340 0.001 0.000 0.208 126 L C 0.804 177.707 176.870 0.055 0.000 1.095 126 L CA 0.528 55.251 54.840 -0.195 0.000 0.770 126 L CB 0.047 41.645 42.059 -0.767 0.000 0.914 126 L HN 0.104 nan 8.230 nan 0.000 0.439 127 N N -0.818 117.907 118.700 0.041 0.000 2.969 127 N HA 0.183 4.924 4.740 0.001 0.000 0.230 127 N C 0.017 175.587 175.510 0.100 0.000 1.397 127 N CA 0.183 53.309 53.050 0.127 0.000 0.762 127 N CB 0.975 39.572 38.487 0.183 0.000 1.495 127 N HN 0.009 nan 8.380 nan 0.000 0.583 128 A N 1.716 124.621 122.820 0.143 0.000 2.239 128 A HA 0.288 4.609 4.320 0.001 0.000 0.209 128 A C 1.643 179.479 177.584 0.421 0.000 1.171 128 A CA 1.171 53.394 52.037 0.310 0.000 0.768 128 A CB -0.247 18.934 19.000 0.301 0.000 0.790 128 A HN 0.662 nan 8.150 nan 0.000 0.478 129 A N -0.373 122.604 122.820 0.261 0.000 2.275 129 A HA 0.105 4.426 4.320 0.001 0.000 0.212 129 A C 0.978 178.724 177.584 0.269 0.000 1.201 129 A CA -0.158 52.032 52.037 0.256 0.000 0.843 129 A CB -0.282 18.832 19.000 0.190 0.000 0.873 129 A HN 0.393 nan 8.150 nan 0.000 0.492 130 N N 1.065 119.891 118.700 0.210 0.000 2.466 130 N HA 0.058 4.799 4.740 0.001 0.000 0.263 130 N C 0.770 176.398 175.510 0.195 0.000 1.178 130 N CA -0.192 52.902 53.050 0.074 0.000 0.983 130 N CB 0.118 38.586 38.487 -0.032 0.000 1.331 130 N HN 0.534 nan 8.380 nan 0.000 0.500 131 Y N 1.990 122.463 120.300 0.287 0.000 2.315 131 Y HA -0.103 4.447 4.550 0.001 0.000 0.288 131 Y C 1.766 177.885 175.900 0.365 0.000 1.154 131 Y CA 0.996 59.300 58.100 0.339 0.000 1.229 131 Y CB -0.884 37.697 38.460 0.202 0.000 0.980 131 Y HN 0.207 nan 8.280 nan 0.000 0.540 132 T N 0.483 114.996 114.554 -0.068 0.000 2.777 132 T HA -0.133 4.217 4.350 0.001 0.000 0.266 132 T C 2.072 176.992 174.700 0.366 0.000 1.040 132 T CA 1.614 63.832 62.100 0.196 0.000 1.141 132 T CB -0.658 68.241 68.868 0.051 0.000 0.868 132 T HN 0.286 nan 8.240 nan 0.000 0.444 133 V N -0.013 119.992 119.914 0.152 0.000 2.287 133 V HA -0.201 3.919 4.120 0.001 0.000 0.248 133 V C 2.084 178.224 176.094 0.076 0.000 1.053 133 V CA 1.545 63.825 62.300 -0.034 0.000 1.027 133 V CB -0.728 30.761 31.823 -0.557 0.000 0.646 133 V HN 0.609 nan 8.190 nan 0.000 0.447 134 W N -0.627 120.762 121.300 0.149 0.000 2.363 134 W HA -0.175 4.485 4.660 0.001 0.000 0.296 134 W C 2.649 179.346 176.519 0.297 0.000 1.212 134 W CA 1.661 59.088 57.345 0.135 0.000 1.260 134 W CB -0.535 28.989 29.460 0.107 0.000 1.131 134 W HN 0.386 nan 8.180 nan 0.000 0.530 135 H N -0.911 118.469 119.070 0.517 0.000 2.293 135 H HA -0.258 4.298 4.556 0.001 0.000 0.300 135 H C 1.968 177.560 175.328 0.440 0.000 1.082 135 H CA 2.132 58.456 56.048 0.460 0.000 1.308 135 H CB -1.016 29.002 29.762 0.426 0.000 1.375 135 H HN 0.088 nan 8.280 nan 0.000 0.495 136 F N 1.466 121.490 119.950 0.123 0.000 2.126 136 F HA -0.138 4.389 4.527 0.001 0.000 0.299 136 F C 2.827 178.697 175.800 0.118 0.000 1.096 136 F CA 1.923 59.950 58.000 0.046 0.000 1.255 136 F CB -0.477 38.638 39.000 0.193 0.000 0.997 136 F HN 0.141 nan 8.300 nan 0.000 0.479 137 R N 0.191 120.792 120.500 0.168 0.000 2.096 137 R HA -0.154 4.187 4.340 0.001 0.000 0.235 137 R C 2.429 178.873 176.300 0.239 0.000 1.127 137 R CA 1.504 57.675 56.100 0.117 0.000 0.968 137 R CB -0.207 30.124 30.300 0.052 0.000 0.861 137 R HN 0.261 nan 8.270 nan 0.000 0.440 138 R N -0.285 120.408 120.500 0.321 0.000 2.092 138 R HA -0.060 4.280 4.340 0.001 0.000 0.231 138 R C 2.291 178.757 176.300 0.277 0.000 1.119 138 R CA 1.347 57.706 56.100 0.433 0.000 0.970 138 R CB -0.212 30.372 30.300 0.473 0.000 0.864 138 R HN 0.098 nan 8.270 nan 0.000 0.440 139 V N 1.794 121.729 119.914 0.034 0.000 2.287 139 V HA -0.265 3.856 4.120 0.001 0.000 0.248 139 V C 2.349 178.373 176.094 -0.117 0.000 1.053 139 V CA 1.774 64.030 62.300 -0.074 0.000 1.027 139 V CB -0.457 31.244 31.823 -0.203 0.000 0.646 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.908 120.186 121.223 -0.214 0.000 2.046 140 L HA -0.190 4.150 4.340 0.001 0.000 0.208 140 L C 2.463 179.265 176.870 -0.114 0.000 1.077 140 L CA 1.394 56.125 54.840 -0.181 0.000 0.747 140 L CB -0.630 41.353 42.059 -0.127 0.000 0.896 140 L HN 0.300 nan 8.230 nan 0.000 0.432 141 L N -0.687 120.554 121.223 0.030 0.000 2.043 141 L HA -0.260 4.081 4.340 0.001 0.000 0.212 141 L C 3.013 179.828 176.870 -0.093 0.000 1.075 141 L CA 1.218 56.069 54.840 0.018 0.000 0.752 141 L CB -0.488 41.766 42.059 0.324 0.000 0.891 141 L HN 0.293 nan 8.230 nan 0.000 0.432 142 R N -0.326 120.111 120.500 -0.104 0.000 2.055 142 R HA -0.061 4.279 4.340 0.001 0.000 0.228 142 R C 2.465 178.666 176.300 -0.165 0.000 1.143 142 R CA 1.574 57.549 56.100 -0.208 0.000 0.945 142 R CB -0.645 29.516 30.300 -0.232 0.000 0.841 142 R HN 0.243 nan 8.270 nan 0.000 0.429 143 S N 1.561 117.180 115.700 -0.134 0.000 2.369 143 S HA -0.145 4.326 4.470 0.001 0.000 0.225 143 S C 1.840 176.360 174.600 -0.133 0.000 1.043 143 S CA 1.474 59.604 58.200 -0.118 0.000 1.074 143 S CB -0.337 62.800 63.200 -0.106 0.000 0.962 143 S HN 0.313 nan 8.310 nan 0.000 0.433 144 L N 0.939 122.058 121.223 -0.174 0.000 2.610 144 L HA 0.125 4.465 4.340 0.001 0.000 0.232 144 L C 0.435 177.185 176.870 -0.200 0.000 1.149 144 L CA 0.154 54.875 54.840 -0.198 0.000 0.872 144 L CB -0.794 41.092 42.059 -0.287 0.000 0.992 144 L HN 0.341 nan 8.230 nan 0.000 0.447 145 Q N 1.192 120.884 119.800 -0.180 0.000 2.423 145 Q HA -0.173 4.168 4.340 0.001 0.000 0.332 145 Q C -0.290 175.611 176.000 -0.165 0.000 1.355 145 Q CA 0.581 56.288 55.803 -0.160 0.000 0.947 145 Q CB -0.568 28.094 28.738 -0.127 0.000 1.189 145 Q HN 0.338 nan 8.270 nan 0.000 0.418 146 K N 0.741 121.016 120.400 -0.207 0.000 2.219 146 K HA 0.083 4.404 4.320 0.001 0.000 0.258 146 K C 0.104 176.644 176.600 -0.099 0.000 1.008 146 K CA -0.432 55.725 56.287 -0.216 0.000 0.928 146 K CB 0.413 32.694 32.500 -0.366 0.000 0.983 146 K HN 0.147 nan 8.250 nan 0.000 0.484 147 D N 2.339 122.696 120.400 -0.071 0.000 2.342 147 D HA -0.000 4.640 4.640 0.001 0.000 0.260 147 D C 1.029 177.345 176.300 0.027 0.000 1.278 147 D CA 0.087 54.075 54.000 -0.021 0.000 0.910 147 D CB 0.323 41.112 40.800 -0.018 0.000 1.079 147 D HN 0.358 nan 8.370 nan 0.000 0.496 148 L N 2.877 124.132 121.223 0.054 0.000 2.131 148 L HA -0.181 4.159 4.340 0.001 0.000 0.210 148 L C 2.102 179.019 176.870 0.078 0.000 1.092 148 L CA 0.769 55.674 54.840 0.108 0.000 0.759 148 L CB -0.216 41.937 42.059 0.157 0.000 0.903 148 L HN 0.427 nan 8.230 nan 0.000 0.435 149 Q N 0.105 119.933 119.800 0.047 0.000 2.226 149 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 149 Q C 1.939 177.958 176.000 0.031 0.000 0.975 149 Q CA 1.313 57.133 55.803 0.027 0.000 0.866 149 Q CB 0.028 28.775 28.738 0.014 0.000 0.915 149 Q HN 0.303 nan 8.270 nan 0.000 0.440 150 E N 0.050 120.276 120.200 0.043 0.000 2.046 150 E HA -0.174 4.176 4.350 0.001 0.000 0.190 150 E C 1.627 178.287 176.600 0.100 0.000 0.982 150 E CA 1.328 57.760 56.400 0.053 0.000 0.800 150 E CB -0.170 29.553 29.700 0.038 0.000 0.756 150 E HN 0.295 nan 8.360 nan 0.000 0.449 151 E N -0.495 119.787 120.200 0.136 0.000 2.118 151 E HA -0.151 4.199 4.350 0.001 0.000 0.195 151 E C 1.833 178.545 176.600 0.187 0.000 0.992 151 E CA 1.259 57.799 56.400 0.233 0.000 0.804 151 E CB -0.176 29.684 29.700 0.266 0.000 0.741 151 E HN 0.231 nan 8.360 nan 0.000 0.458 152 M N 0.634 120.275 119.600 0.069 0.000 2.149 152 M HA -0.139 4.342 4.480 0.001 0.000 0.261 152 M C 1.578 177.843 176.300 -0.060 0.000 1.064 152 M CA 1.254 56.533 55.300 -0.036 0.000 1.102 152 M CB -1.059 31.503 32.600 -0.063 0.000 1.369 152 M HN 0.171 nan 8.290 nan 0.000 0.408 153 N N -0.369 118.335 118.700 0.006 0.000 2.106 153 N HA -0.185 4.555 4.740 0.001 0.000 0.188 153 N C 1.698 177.234 175.510 0.045 0.000 1.029 153 N CA 1.130 54.181 53.050 0.002 0.000 0.848 153 N CB -0.819 37.687 38.487 0.033 0.000 1.007 153 N HN 0.361 nan 8.380 nan 0.000 0.423 154 Y N 1.687 121.975 120.300 -0.019 0.000 2.053 154 Y HA -0.188 4.362 4.550 0.001 0.000 0.277 154 Y C 2.341 178.236 175.900 -0.008 0.000 1.159 154 Y CA 1.237 59.339 58.100 0.003 0.000 1.125 154 Y CB -0.776 37.715 38.460 0.052 0.000 0.969 154 Y HN -0.052 nan 8.280 nan 0.000 0.492 155 I N 0.398 120.912 120.570 -0.094 0.000 2.361 155 I HA -0.286 3.885 4.170 0.001 0.000 0.251 155 I C 2.282 178.179 176.117 -0.367 0.000 1.133 155 I CA 1.247 62.384 61.300 -0.271 0.000 1.413 155 I CB -0.660 37.265 38.000 -0.125 0.000 1.073 155 I HN 0.390 nan 8.210 nan 0.000 0.424 156 I N 0.124 120.484 120.570 -0.348 0.000 2.208 156 I HA -0.323 3.847 4.170 0.001 0.000 0.245 156 I C 2.528 178.542 176.117 -0.171 0.000 1.097 156 I CA 1.373 62.428 61.300 -0.408 0.000 1.363 156 I CB -0.713 37.071 38.000 -0.361 0.000 1.051 156 I HN 0.286 nan 8.210 nan 0.000 0.413 157 A N 1.225 123.955 122.820 -0.149 0.000 1.873 157 A HA -0.147 4.174 4.320 0.001 0.000 0.215 157 A C 2.233 179.730 177.584 -0.145 0.000 1.186 157 A CA 1.126 53.103 52.037 -0.100 0.000 0.616 157 A CB -0.530 18.429 19.000 -0.068 0.000 0.823 157 A HN 0.258 nan 8.150 nan 0.000 0.442 158 I N 0.226 120.642 120.570 -0.256 0.000 2.127 158 I HA -0.271 3.899 4.170 0.001 0.000 0.241 158 I C 2.467 178.451 176.117 -0.222 0.000 1.075 158 I CA 1.584 62.732 61.300 -0.253 0.000 1.334 158 I CB -1.219 36.574 38.000 -0.345 0.000 1.040 158 I HN 0.312 nan 8.210 nan 0.000 0.405 159 I N 0.576 120.969 120.570 -0.295 0.000 2.264 159 I HA -0.285 3.885 4.170 0.001 0.000 0.248 159 I C 2.433 178.438 176.117 -0.186 0.000 1.111 159 I CA 1.301 62.388 61.300 -0.355 0.000 1.382 159 I CB -0.360 37.316 38.000 -0.540 0.000 1.060 159 I HN 0.284 nan 8.210 nan 0.000 0.418 160 E N 0.527 120.675 120.200 -0.087 0.000 2.153 160 E HA -0.237 4.114 4.350 0.001 0.000 0.194 160 E C 2.003 178.574 176.600 -0.049 0.000 0.988 160 E CA 1.129 57.501 56.400 -0.047 0.000 0.811 160 E CB 0.038 29.735 29.700 -0.005 0.000 0.746 160 E HN 0.506 nan 8.360 nan 0.000 0.466 161 E N 0.005 120.169 120.200 -0.060 0.000 2.216 161 E HA -0.057 4.294 4.350 0.001 0.000 0.192 161 E C 0.333 176.911 176.600 -0.036 0.000 0.988 161 E CA 0.563 56.938 56.400 -0.040 0.000 0.834 161 E CB 0.346 30.021 29.700 -0.040 0.000 0.772 161 E HN 0.161 nan 8.360 nan 0.000 0.479 162 Q N 0.266 120.026 119.800 -0.065 0.000 3.230 162 Q HA 0.126 4.467 4.340 0.001 0.000 0.303 162 Q C -2.171 173.784 176.000 -0.076 0.000 0.884 162 Q CA -1.187 54.584 55.803 -0.053 0.000 0.859 162 Q CB 1.353 30.063 28.738 -0.048 0.000 1.432 162 Q HN 0.102 nan 8.270 nan 0.000 0.403 163 P HA -0.125 nan 4.420 nan 0.000 0.234 163 P C 0.303 177.720 177.300 0.195 0.000 1.167 163 P CA 0.840 64.003 63.100 0.105 0.000 0.763 163 P CB 0.424 32.189 31.700 0.109 0.000 0.835 164 K N -0.298 120.116 120.400 0.024 0.000 2.455 164 K HA 0.149 4.470 4.320 0.001 0.000 0.206 164 K C 0.419 176.844 176.600 -0.293 0.000 1.027 164 K CA -0.328 55.906 56.287 -0.088 0.000 1.113 164 K CB -0.004 32.542 32.500 0.076 0.000 0.850 164 K HN 0.105 nan 8.250 nan 0.000 0.503 165 N N 0.655 119.213 118.700 -0.236 0.000 2.419 165 N HA 0.055 4.796 4.740 0.001 0.000 0.264 165 N C 0.526 175.939 175.510 -0.160 0.000 1.031 165 N CA 0.007 52.980 53.050 -0.129 0.000 0.951 165 N CB 0.583 39.031 38.487 -0.065 0.000 1.101 165 N HN -0.053 nan 8.380 nan 0.000 0.488 166 Y N 2.624 122.910 120.300 -0.023 0.000 2.181 166 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 166 Y C 2.100 178.030 175.900 0.050 0.000 1.146 166 Y CA 1.429 59.577 58.100 0.080 0.000 1.164 166 Y CB 0.133 38.668 38.460 0.124 0.000 0.982 166 Y HN 0.574 nan 8.280 nan 0.000 0.515 167 Q N -0.260 119.618 119.800 0.130 0.000 2.135 167 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 167 Q C 2.524 178.268 176.000 -0.427 0.000 0.981 167 Q CA 1.996 57.751 55.803 -0.080 0.000 0.856 167 Q CB -0.946 27.739 28.738 -0.088 0.000 0.902 167 Q HN 0.557 nan 8.270 nan 0.000 0.425 168 V N -3.372 116.240 119.914 -0.504 0.000 2.515 168 V HA -0.161 3.960 4.120 0.001 0.000 0.250 168 V C 1.589 177.374 176.094 -0.515 0.000 1.058 168 V CA 1.374 63.241 62.300 -0.722 0.000 1.064 168 V CB -0.988 30.459 31.823 -0.627 0.000 0.675 168 V HN 0.344 nan 8.190 nan 0.000 0.461 169 W N 0.227 121.367 121.300 -0.267 0.000 2.418 169 W HA 0.032 4.693 4.660 0.001 0.000 0.292 169 W C 2.680 179.109 176.519 -0.150 0.000 1.213 169 W CA 1.437 58.658 57.345 -0.206 0.000 1.283 169 W CB -0.495 28.896 29.460 -0.116 0.000 1.119 169 W HN 0.434 nan 8.180 nan 0.000 0.542 170 H N -1.347 117.747 119.070 0.039 0.000 2.321 170 H HA -0.228 4.328 4.556 0.001 0.000 0.300 170 H C 2.101 177.351 175.328 -0.130 0.000 1.087 170 H CA 2.510 58.539 56.048 -0.033 0.000 1.319 170 H CB -0.611 29.147 29.762 -0.005 0.000 1.379 170 H HN 0.150 nan 8.280 nan 0.000 0.501 171 H N 0.355 119.175 119.070 -0.418 0.000 2.319 171 H HA -0.096 4.460 4.556 0.001 0.000 0.299 171 H C 2.623 177.686 175.328 -0.442 0.000 1.092 171 H CA 2.174 57.933 56.048 -0.482 0.000 1.302 171 H CB -0.145 29.261 29.762 -0.594 0.000 1.373 171 H HN 0.261 nan 8.280 nan 0.000 0.497 172 R N 0.205 120.486 120.500 -0.365 0.000 2.096 172 R HA -0.145 4.196 4.340 0.001 0.000 0.235 172 R C 2.541 178.687 176.300 -0.257 0.000 1.127 172 R CA 1.613 57.501 56.100 -0.354 0.000 0.968 172 R CB -0.164 29.887 30.300 -0.414 0.000 0.861 172 R HN 0.317 nan 8.270 nan 0.000 0.440 173 R N -0.032 120.324 120.500 -0.240 0.000 2.092 173 R HA -0.084 4.256 4.340 0.001 0.000 0.231 173 R C 2.076 178.095 176.300 -0.468 0.000 1.119 173 R CA 1.435 57.321 56.100 -0.356 0.000 0.970 173 R CB -0.070 29.896 30.300 -0.558 0.000 0.864 173 R HN 0.106 nan 8.270 nan 0.000 0.440 174 V N 1.398 120.937 119.914 -0.624 0.000 2.343 174 V HA -0.257 3.864 4.120 0.001 0.000 0.247 174 V C 2.368 177.939 176.094 -0.871 0.000 1.051 174 V CA 1.668 63.508 62.300 -0.767 0.000 1.036 174 V CB -0.417 30.826 31.823 -0.967 0.000 0.654 174 V HN 0.340 nan 8.190 nan 0.000 0.451 175 L N -0.366 120.407 121.223 -0.750 0.000 2.012 175 L HA -0.172 4.168 4.340 0.001 0.000 0.210 175 L C 2.498 179.314 176.870 -0.089 0.000 1.073 175 L CA 1.306 55.879 54.840 -0.444 0.000 0.748 175 L CB -0.745 41.108 42.059 -0.343 0.000 0.891 175 L HN 0.206 nan 8.230 nan 0.000 0.431 176 V N -0.154 119.749 119.914 -0.018 0.000 2.407 176 V HA -0.265 3.856 4.120 0.001 0.000 0.248 176 V C 2.346 178.648 176.094 0.346 0.000 1.055 176 V CA 1.743 64.149 62.300 0.177 0.000 1.049 176 V CB -0.503 31.516 31.823 0.327 0.000 0.662 176 V HN 0.462 nan 8.190 nan 0.000 0.455 177 E N -0.998 119.410 120.200 0.347 0.000 2.077 177 E HA -0.222 4.128 4.350 0.001 0.000 0.193 177 E C 2.121 178.968 176.600 0.412 0.000 0.989 177 E CA 1.571 58.225 56.400 0.424 0.000 0.800 177 E CB -0.188 29.692 29.700 0.300 0.000 0.746 177 E HN 0.638 nan 8.360 nan 0.000 0.452 178 W N 0.902 122.279 121.300 0.129 0.000 2.333 178 W HA -0.111 4.550 4.660 0.001 0.000 0.316 178 W C 2.031 178.599 176.519 0.082 0.000 1.215 178 W CA 0.765 58.158 57.345 0.081 0.000 1.278 178 W CB -0.999 28.483 29.460 0.036 0.000 1.154 178 W HN 0.099 nan 8.180 nan 0.000 0.486 179 L N 0.328 121.749 121.223 0.330 0.000 2.291 179 L HA -0.081 4.259 4.340 0.001 0.000 0.214 179 L C 1.209 178.191 176.870 0.185 0.000 1.120 179 L CA 0.810 55.769 54.840 0.199 0.000 0.799 179 L CB -0.717 41.421 42.059 0.131 0.000 0.925 179 L HN -0.112 nan 8.230 nan 0.000 0.446 180 K N 0.924 121.487 120.400 0.271 0.000 3.016 180 K HA -0.223 4.098 4.320 0.001 0.000 0.262 180 K C -0.248 176.487 176.600 0.225 0.000 1.043 180 K CA 0.820 57.325 56.287 0.363 0.000 0.761 180 K CB -1.655 31.001 32.500 0.260 0.000 1.230 180 K HN 0.383 nan 8.250 nan 0.000 0.485 181 D N 0.194 120.614 120.400 0.034 0.000 2.454 181 D HA 0.248 4.888 4.640 0.001 0.000 0.247 181 D C -1.760 174.343 176.300 -0.329 0.000 1.129 181 D CA -1.926 52.006 54.000 -0.114 0.000 0.877 181 D CB 1.243 42.022 40.800 -0.036 0.000 1.082 181 D HN -0.062 nan 8.370 nan 0.000 0.537 182 P HA 0.050 nan 4.420 nan 0.000 0.268 182 P C 0.974 178.083 177.300 -0.319 0.000 1.329 182 P CA -0.004 62.704 63.100 -0.654 0.000 0.899 182 P CB 0.314 31.259 31.700 -1.258 0.000 1.378 183 S N 1.523 117.093 115.700 -0.215 0.000 2.407 183 S HA -0.256 4.214 4.470 0.001 0.000 0.235 183 S C 1.842 176.387 174.600 -0.092 0.000 1.036 183 S CA 1.576 59.699 58.200 -0.127 0.000 1.013 183 S CB -1.223 61.925 63.200 -0.086 0.000 0.820 183 S HN 0.477 nan 8.310 nan 0.000 0.476 184 Q N -0.570 119.181 119.800 -0.081 0.000 2.247 184 Q HA 0.289 4.629 4.340 0.001 0.000 0.211 184 Q C 1.064 177.072 176.000 0.013 0.000 0.861 184 Q CA -0.253 55.527 55.803 -0.038 0.000 0.949 184 Q CB 0.135 28.847 28.738 -0.042 0.000 1.115 184 Q HN 0.298 nan 8.270 nan 0.000 0.507 185 E N 1.948 122.147 120.200 -0.001 0.000 2.015 185 E HA -0.091 4.260 4.350 0.001 0.000 0.191 185 E C 2.071 178.732 176.600 0.102 0.000 0.991 185 E CA 0.977 57.443 56.400 0.110 0.000 0.802 185 E CB -0.300 29.443 29.700 0.071 0.000 0.759 185 E HN 0.399 nan 8.360 nan 0.000 0.447 186 L N 0.904 122.108 121.223 -0.031 0.000 2.079 186 L HA -0.196 4.145 4.340 0.001 0.000 0.210 186 L C 2.607 179.396 176.870 -0.135 0.000 1.081 186 L CA 1.365 56.132 54.840 -0.121 0.000 0.752 186 L CB -0.375 41.575 42.059 -0.182 0.000 0.896 186 L HN 0.205 nan 8.230 nan 0.000 0.433 187 E N -0.046 120.120 120.200 -0.057 0.000 2.072 187 E HA -0.225 4.125 4.350 0.001 0.000 0.190 187 E C 2.150 178.752 176.600 0.004 0.000 0.982 187 E CA 0.850 57.224 56.400 -0.043 0.000 0.803 187 E CB -0.030 29.665 29.700 -0.009 0.000 0.755 187 E HN 0.355 nan 8.360 nan 0.000 0.453 188 F N 1.756 121.666 119.950 -0.066 0.000 2.069 188 F HA -0.193 4.334 4.527 0.001 0.000 0.298 188 F C 1.961 177.740 175.800 -0.036 0.000 1.113 188 F CA 1.547 59.516 58.000 -0.053 0.000 1.214 188 F CB -0.388 38.580 39.000 -0.053 0.000 0.978 188 F HN -0.025 nan 8.300 nan 0.000 0.474 189 I N 0.502 120.957 120.570 -0.193 0.000 2.208 189 I HA -0.329 3.842 4.170 0.001 0.000 0.245 189 I C 2.704 178.627 176.117 -0.323 0.000 1.097 189 I CA 1.252 62.381 61.300 -0.285 0.000 1.363 189 I CB -1.056 36.881 38.000 -0.106 0.000 1.051 189 I HN 0.287 nan 8.210 nan 0.000 0.413 190 A N 0.543 123.211 122.820 -0.254 0.000 1.940 190 A HA -0.244 4.077 4.320 0.001 0.000 0.219 190 A C 1.944 179.451 177.584 -0.129 0.000 1.176 190 A CA 2.098 54.040 52.037 -0.160 0.000 0.631 190 A CB -0.540 18.377 19.000 -0.139 0.000 0.814 190 A HN 0.365 nan 8.150 nan 0.000 0.446 191 D N 0.064 120.357 120.400 -0.180 0.000 2.097 191 D HA -0.108 4.533 4.640 0.001 0.000 0.197 191 D C 1.925 178.106 176.300 -0.198 0.000 0.984 191 D CA 0.966 54.873 54.000 -0.156 0.000 0.826 191 D CB -0.296 40.418 40.800 -0.143 0.000 0.973 191 D HN 0.331 nan 8.370 nan 0.000 0.460 192 I N 0.982 121.346 120.570 -0.344 0.000 2.226 192 I HA -0.186 3.985 4.170 0.001 0.000 0.245 192 I C 2.371 178.394 176.117 -0.157 0.000 1.100 192 I CA 0.714 61.855 61.300 -0.265 0.000 1.374 192 I CB -0.902 36.913 38.000 -0.309 0.000 1.057 192 I HN 0.062 nan 8.210 nan 0.000 0.413 193 L N 0.575 121.680 121.223 -0.196 0.000 2.549 193 L HA -0.154 4.186 4.340 0.001 0.000 0.229 193 L C 1.957 178.796 176.870 -0.053 0.000 1.158 193 L CA 0.483 55.229 54.840 -0.156 0.000 0.842 193 L CB -0.549 41.364 42.059 -0.244 0.000 0.952 193 L HN 0.321 nan 8.230 nan 0.000 0.452 194 N N 0.255 118.923 118.700 -0.053 0.000 2.376 194 N HA -0.118 4.622 4.740 0.001 0.000 0.177 194 N C 1.689 177.194 175.510 -0.008 0.000 1.024 194 N CA 0.790 53.829 53.050 -0.018 0.000 0.893 194 N CB 0.186 38.661 38.487 -0.020 0.000 0.980 194 N HN 0.589 nan 8.380 nan 0.000 0.439 195 Q N -0.671 119.118 119.800 -0.017 0.000 2.392 195 Q HA 0.111 4.452 4.340 0.001 0.000 0.203 195 Q C -0.665 175.346 176.000 0.018 0.000 0.917 195 Q CA 0.490 56.293 55.803 0.000 0.000 0.939 195 Q CB 0.581 29.315 28.738 -0.006 0.000 1.063 195 Q HN -0.098 nan 8.270 nan 0.000 0.516 196 D N -0.301 120.111 120.400 0.021 0.000 2.349 196 D HA 0.182 4.822 4.640 0.001 0.000 0.224 196 D C -0.369 175.972 176.300 0.069 0.000 1.323 196 D CA -0.017 54.013 54.000 0.051 0.000 0.917 196 D CB 0.821 41.657 40.800 0.061 0.000 1.524 196 D HN 0.078 nan 8.370 nan 0.000 0.505 197 A N 3.025 125.907 122.820 0.102 0.000 2.259 197 A HA -0.068 4.253 4.320 0.001 0.000 0.212 197 A C 1.381 179.192 177.584 0.379 0.000 1.178 197 A CA 0.927 53.077 52.037 0.187 0.000 0.734 197 A CB 0.041 19.139 19.000 0.164 0.000 0.774 197 A HN 0.409 nan 8.150 nan 0.000 0.481 198 K N -0.342 120.228 120.400 0.284 0.000 2.447 198 K HA 0.079 4.400 4.320 0.001 0.000 0.205 198 K C 0.093 176.875 176.600 0.302 0.000 1.059 198 K CA -0.418 56.065 56.287 0.326 0.000 1.065 198 K CB 0.282 32.888 32.500 0.177 0.000 0.885 198 K HN 0.304 nan 8.250 nan 0.000 0.545 199 N N 1.544 120.369 118.700 0.208 0.000 2.394 199 N HA -0.145 4.596 4.740 0.001 0.000 0.277 199 N C 0.513 176.096 175.510 0.122 0.000 1.346 199 N CA 0.537 53.661 53.050 0.124 0.000 0.910 199 N CB 0.198 38.709 38.487 0.039 0.000 1.201 199 N HN 0.188 nan 8.380 nan 0.000 0.488 200 Y N 4.795 125.071 120.300 -0.040 0.000 2.165 200 Y HA -0.260 4.291 4.550 0.001 0.000 0.286 200 Y C 2.111 177.834 175.900 -0.295 0.000 1.155 200 Y CA 1.756 59.782 58.100 -0.122 0.000 1.164 200 Y CB 0.001 38.317 38.460 -0.241 0.000 0.978 200 Y HN 0.710 nan 8.280 nan 0.000 0.513 201 H N -1.190 117.728 119.070 -0.253 0.000 2.319 201 H HA -0.174 4.382 4.556 0.001 0.000 0.299 201 H C 2.344 176.992 175.328 -1.133 0.000 1.092 201 H CA 1.341 56.924 56.048 -0.775 0.000 1.302 201 H CB -0.756 28.277 29.762 -1.215 0.000 1.373 201 H HN 0.485 nan 8.280 nan 0.000 0.497 202 A N 0.866 123.175 122.820 -0.852 0.000 1.877 202 A HA -0.179 4.142 4.320 0.001 0.000 0.216 202 A C 2.323 179.595 177.584 -0.519 0.000 1.186 202 A CA 1.411 52.973 52.037 -0.792 0.000 0.620 202 A CB -1.227 17.467 19.000 -0.510 0.000 0.822 202 A HN 0.451 nan 8.150 nan 0.000 0.443 203 W N -0.395 120.714 121.300 -0.318 0.000 2.374 203 W HA -0.109 4.552 4.660 0.001 0.000 0.288 203 W C 2.646 178.974 176.519 -0.319 0.000 1.218 203 W CA 1.332 58.504 57.345 -0.288 0.000 1.245 203 W CB -0.139 29.109 29.460 -0.353 0.000 1.126 203 W HN 0.458 nan 8.180 nan 0.000 0.545 204 Q N -0.542 119.157 119.800 -0.167 0.000 2.050 204 Q HA -0.284 4.056 4.340 0.001 0.000 0.202 204 Q C 2.073 178.069 176.000 -0.006 0.000 0.980 204 Q CA 1.973 57.701 55.803 -0.125 0.000 0.840 204 Q CB -0.334 28.340 28.738 -0.107 0.000 0.898 204 Q HN 0.376 nan 8.270 nan 0.000 0.424 205 H N -0.032 118.961 119.070 -0.128 0.000 2.387 205 H HA -0.055 4.501 4.556 0.001 0.000 0.299 205 H C 2.071 177.499 175.328 0.167 0.000 1.090 205 H CA 1.858 57.952 56.048 0.077 0.000 1.332 205 H CB 0.148 29.966 29.762 0.093 0.000 1.386 205 H HN 0.065 nan 8.280 nan 0.000 0.516 206 R N 0.044 120.575 120.500 0.052 0.000 2.081 206 R HA -0.142 4.199 4.340 0.001 0.000 0.235 206 R C 2.288 178.576 176.300 -0.021 0.000 1.131 206 R CA 1.860 57.959 56.100 -0.002 0.000 0.960 206 R CB -0.012 30.249 30.300 -0.066 0.000 0.856 206 R HN 0.522 nan 8.270 nan 0.000 0.436 207 Q N -1.028 118.730 119.800 -0.070 0.000 2.124 207 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 207 Q C 1.721 177.731 176.000 0.016 0.000 0.977 207 Q CA 1.669 57.350 55.803 -0.204 0.000 0.850 207 Q CB -0.240 28.139 28.738 -0.598 0.000 0.901 207 Q HN 0.462 nan 8.270 nan 0.000 0.429 208 W N 0.918 122.155 121.300 -0.105 0.000 2.354 208 W HA -0.228 4.433 4.660 0.001 0.000 0.315 208 W C 1.854 178.353 176.519 -0.034 0.000 1.206 208 W CA 1.498 58.810 57.345 -0.055 0.000 1.290 208 W CB -0.486 28.919 29.460 -0.091 0.000 1.152 208 W HN -0.174 nan 8.180 nan 0.000 0.489 209 V N 1.541 121.323 119.914 -0.221 0.000 2.233 209 V HA -0.363 3.757 4.120 0.001 0.000 0.247 209 V C 2.346 178.260 176.094 -0.300 0.000 1.050 209 V CA 2.386 64.450 62.300 -0.393 0.000 1.010 209 V CB -1.143 30.560 31.823 -0.200 0.000 0.637 209 V HN 0.251 nan 8.190 nan 0.000 0.444 210 I N -0.404 120.000 120.570 -0.277 0.000 2.151 210 I HA -0.369 3.801 4.170 0.001 0.000 0.243 210 I C 2.669 178.389 176.117 -0.663 0.000 1.080 210 I CA 2.155 63.167 61.300 -0.480 0.000 1.339 210 I CB -0.335 37.390 38.000 -0.460 0.000 1.039 210 I HN 0.386 nan 8.210 nan 0.000 0.409 211 Q N 0.818 120.396 119.800 -0.369 0.000 2.016 211 Q HA -0.263 4.078 4.340 0.001 0.000 0.200 211 Q C 2.070 177.959 176.000 -0.186 0.000 0.978 211 Q CA 1.731 57.461 55.803 -0.122 0.000 0.833 211 Q CB -0.052 28.777 28.738 0.152 0.000 0.895 211 Q HN 0.257 nan 8.270 nan 0.000 0.427 212 E N -0.545 119.408 120.200 -0.413 0.000 2.118 212 E HA -0.155 4.195 4.350 0.001 0.000 0.195 212 E C 0.498 176.656 176.600 -0.737 0.000 0.992 212 E CA 1.347 57.362 56.400 -0.642 0.000 0.804 212 E CB -0.071 28.934 29.700 -1.158 0.000 0.741 212 E HN 0.451 nan 8.360 nan 0.000 0.458 213 F N -0.207 119.524 119.950 -0.365 0.000 2.654 213 F HA 0.378 4.905 4.527 0.001 0.000 0.303 213 F C 0.416 176.100 175.800 -0.193 0.000 1.099 213 F CA -0.174 57.680 58.000 -0.243 0.000 1.270 213 F CB 0.080 38.929 39.000 -0.253 0.000 1.024 213 F HN -0.159 nan 8.300 nan 0.000 0.548 214 R N 1.918 122.359 120.500 -0.099 0.000 3.127 214 R HA -0.199 4.142 4.340 0.001 0.000 0.247 214 R C -1.273 174.937 176.300 -0.150 0.000 0.896 214 R CA 0.196 56.268 56.100 -0.047 0.000 0.624 214 R CB -1.523 28.863 30.300 0.144 0.000 1.154 214 R HN 0.457 nan 8.270 nan 0.000 0.474 215 L N 1.772 122.731 121.223 -0.440 0.000 2.956 215 L HA 0.210 4.550 4.340 0.001 0.000 0.232 215 L C 0.714 177.387 176.870 -0.329 0.000 1.291 215 L CA -0.569 54.102 54.840 -0.281 0.000 1.122 215 L CB 0.005 41.927 42.059 -0.228 0.000 1.461 215 L HN 0.375 nan 8.230 nan 0.000 0.470 216 W N -0.854 120.431 121.300 -0.025 0.000 2.576 216 W HA 0.006 4.667 4.660 0.001 0.000 0.270 216 W C 1.789 178.287 176.519 -0.034 0.000 1.255 216 W CA -0.206 57.114 57.345 -0.042 0.000 1.314 216 W CB -0.124 29.281 29.460 -0.091 0.000 1.101 216 W HN 0.295 nan 8.180 nan 0.000 0.595 217 D N 0.652 121.151 120.400 0.165 0.000 2.263 217 D HA -0.251 4.389 4.640 0.001 0.000 0.193 217 D C 0.858 177.196 176.300 0.062 0.000 1.013 217 D CA 1.756 55.810 54.000 0.089 0.000 0.892 217 D CB -0.584 40.247 40.800 0.052 0.000 0.909 217 D HN 0.415 nan 8.370 nan 0.000 0.449 218 N N -1.135 117.596 118.700 0.053 0.000 2.171 218 N HA 0.028 4.768 4.740 0.001 0.000 0.212 218 N C 1.051 176.615 175.510 0.089 0.000 1.184 218 N CA -0.153 52.927 53.050 0.051 0.000 0.888 218 N CB 0.796 39.297 38.487 0.023 0.000 1.038 218 N HN -0.074 nan 8.380 nan 0.000 0.517 219 E N 1.329 121.597 120.200 0.114 0.000 2.072 219 E HA -0.082 4.268 4.350 0.001 0.000 0.191 219 E C 1.640 178.352 176.600 0.186 0.000 0.985 219 E CA 0.765 57.277 56.400 0.186 0.000 0.801 219 E CB -0.089 29.742 29.700 0.218 0.000 0.750 219 E HN 0.199 nan 8.360 nan 0.000 0.452 220 L N 0.971 122.259 121.223 0.109 0.000 2.127 220 L HA -0.176 4.164 4.340 0.001 0.000 0.211 220 L C 2.261 179.129 176.870 -0.004 0.000 1.089 220 L CA 1.934 56.789 54.840 0.025 0.000 0.757 220 L CB -0.563 41.478 42.059 -0.031 0.000 0.899 220 L HN 0.284 nan 8.230 nan 0.000 0.434 221 Q N -2.122 117.701 119.800 0.039 0.000 2.096 221 Q HA -0.250 4.090 4.340 0.001 0.000 0.197 221 Q C 2.243 178.284 176.000 0.068 0.000 0.964 221 Q CA 1.468 57.288 55.803 0.029 0.000 0.838 221 Q CB -0.339 28.425 28.738 0.043 0.000 0.906 221 Q HN 0.608 nan 8.270 nan 0.000 0.444 222 Y N 0.693 120.995 120.300 0.003 0.000 2.165 222 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 222 Y C 1.974 177.889 175.900 0.024 0.000 1.155 222 Y CA 1.425 59.538 58.100 0.021 0.000 1.164 222 Y CB -0.426 38.061 38.460 0.044 0.000 0.978 222 Y HN -0.064 nan 8.280 nan 0.000 0.513 223 V N 0.516 120.414 119.914 -0.028 0.000 2.261 223 V HA -0.311 3.809 4.120 0.001 0.000 0.246 223 V C 2.195 178.157 176.094 -0.220 0.000 1.047 223 V CA 2.301 64.510 62.300 -0.152 0.000 1.015 223 V CB -0.682 31.083 31.823 -0.096 0.000 0.642 223 V HN 0.372 nan 8.190 nan 0.000 0.446 224 D N -0.728 119.571 120.400 -0.167 0.000 2.158 224 D HA -0.212 4.428 4.640 0.001 0.000 0.197 224 D C 2.195 178.430 176.300 -0.109 0.000 0.995 224 D CA 1.436 55.355 54.000 -0.135 0.000 0.846 224 D CB -0.160 40.576 40.800 -0.106 0.000 0.941 224 D HN 0.488 nan 8.370 nan 0.000 0.456 225 Q N 0.284 120.011 119.800 -0.122 0.000 2.049 225 Q HA -0.086 4.254 4.340 0.001 0.000 0.198 225 Q C 2.499 178.406 176.000 -0.156 0.000 0.971 225 Q CA 0.615 56.352 55.803 -0.110 0.000 0.833 225 Q CB -0.146 28.544 28.738 -0.080 0.000 0.896 225 Q HN 0.317 nan 8.270 nan 0.000 0.434 226 L N 0.569 121.631 121.223 -0.268 0.000 2.093 226 L HA -0.156 4.185 4.340 0.001 0.000 0.208 226 L C 2.497 179.269 176.870 -0.164 0.000 1.085 226 L CA 0.587 55.286 54.840 -0.235 0.000 0.755 226 L CB -0.280 41.590 42.059 -0.316 0.000 0.904 226 L HN 0.281 nan 8.230 nan 0.000 0.435 227 L N -0.448 120.651 121.223 -0.207 0.000 2.275 227 L HA -0.212 4.128 4.340 0.001 0.000 0.215 227 L C 2.500 179.305 176.870 -0.108 0.000 1.119 227 L CA 1.146 55.858 54.840 -0.212 0.000 0.790 227 L CB -0.276 41.579 42.059 -0.340 0.000 0.919 227 L HN 0.251 nan 8.230 nan 0.000 0.443 228 K N -0.210 120.140 120.400 -0.083 0.000 2.167 228 K HA -0.124 4.197 4.320 0.001 0.000 0.203 228 K C 1.853 178.436 176.600 -0.029 0.000 1.052 228 K CA 0.919 57.180 56.287 -0.043 0.000 0.956 228 K CB 0.079 32.559 32.500 -0.033 0.000 0.735 228 K HN 0.360 nan 8.250 nan 0.000 0.451 229 E N 0.400 120.578 120.200 -0.038 0.000 2.150 229 E HA -0.135 4.216 4.350 0.001 0.000 0.193 229 E C -0.075 176.525 176.600 0.000 0.000 0.985 229 E CA 0.764 57.154 56.400 -0.017 0.000 0.814 229 E CB 0.196 29.882 29.700 -0.023 0.000 0.752 229 E HN 0.115 nan 8.360 nan 0.000 0.466 230 D N -0.679 119.721 120.400 -0.002 0.000 2.296 230 D HA -0.037 4.603 4.640 0.001 0.000 0.224 230 D C -0.139 176.187 176.300 0.043 0.000 1.324 230 D CA -0.182 53.835 54.000 0.028 0.000 0.940 230 D CB 0.930 41.754 40.800 0.040 0.000 1.492 230 D HN -0.132 nan 8.370 nan 0.000 0.531 231 V N 4.487 124.442 119.914 0.069 0.000 3.241 231 V HA 0.022 4.143 4.120 0.001 0.000 0.269 231 V C 1.631 177.898 176.094 0.289 0.000 1.151 231 V CA 1.419 63.809 62.300 0.151 0.000 1.158 231 V CB -0.383 31.522 31.823 0.137 0.000 0.764 231 V HN 0.453 nan 8.190 nan 0.000 0.508 232 R N 0.217 120.823 120.500 0.177 0.000 2.334 232 R HA 0.138 4.479 4.340 0.001 0.000 0.216 232 R C 0.711 177.101 176.300 0.151 0.000 0.905 232 R CA -0.195 55.997 56.100 0.154 0.000 1.064 232 R CB -0.071 30.289 30.300 0.100 0.000 1.046 232 R HN 0.368 nan 8.270 nan 0.000 0.508 233 N N 1.743 120.536 118.700 0.155 0.000 2.406 233 N HA -0.070 4.670 4.740 0.001 0.000 0.269 233 N C 0.477 176.073 175.510 0.142 0.000 1.210 233 N CA 0.264 53.377 53.050 0.104 0.000 0.966 233 N CB 0.545 39.065 38.487 0.054 0.000 1.293 233 N HN 0.043 nan 8.380 nan 0.000 0.491 234 N N 1.791 120.549 118.700 0.097 0.000 2.205 234 N HA -0.121 4.619 4.740 0.001 0.000 0.186 234 N C 1.123 176.608 175.510 -0.040 0.000 1.015 234 N CA 1.329 54.423 53.050 0.073 0.000 0.862 234 N CB 0.232 38.724 38.487 0.007 0.000 0.986 234 N HN 0.369 nan 8.380 nan 0.000 0.429 235 S N -1.055 114.524 115.700 -0.202 0.000 2.382 235 S HA -0.063 4.407 4.470 0.001 0.000 0.228 235 S C 1.966 176.083 174.600 -0.805 0.000 1.027 235 S CA 0.979 58.818 58.200 -0.602 0.000 0.991 235 S CB -0.195 62.482 63.200 -0.871 0.000 0.823 235 S HN 0.186 nan 8.310 nan 0.000 0.469 236 V N -0.158 119.441 119.914 -0.526 0.000 2.453 236 V HA -0.119 4.002 4.120 0.001 0.000 0.247 236 V C 1.848 177.729 176.094 -0.355 0.000 1.048 236 V CA 1.219 63.232 62.300 -0.479 0.000 1.049 236 V CB -0.789 30.843 31.823 -0.317 0.000 0.672 236 V HN 0.560 nan 8.190 nan 0.000 0.457 237 W N 0.613 121.768 121.300 -0.242 0.000 2.363 237 W HA -0.157 4.503 4.660 0.001 0.000 0.296 237 W C 2.530 178.974 176.519 -0.125 0.000 1.212 237 W CA 1.736 58.950 57.345 -0.219 0.000 1.260 237 W CB -0.547 28.806 29.460 -0.178 0.000 1.131 237 W HN 0.301 nan 8.180 nan 0.000 0.530 238 N N 0.261 119.003 118.700 0.071 0.000 2.120 238 N HA -0.249 4.491 4.740 0.001 0.000 0.188 238 N C 1.729 177.304 175.510 0.108 0.000 1.024 238 N CA 1.834 54.928 53.050 0.073 0.000 0.852 238 N CB -0.439 38.002 38.487 -0.076 0.000 1.003 238 N HN 0.035 nan 8.380 nan 0.000 0.424 239 Q N 0.742 120.489 119.800 -0.089 0.000 2.135 239 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 239 Q C 2.114 178.257 176.000 0.239 0.000 0.981 239 Q CA 1.478 57.326 55.803 0.075 0.000 0.856 239 Q CB -0.254 28.444 28.738 -0.066 0.000 0.902 239 Q HN 0.359 nan 8.270 nan 0.000 0.425 240 R N -1.020 119.527 120.500 0.079 0.000 2.083 240 R HA -0.211 4.129 4.340 0.001 0.000 0.237 240 R C 2.384 178.840 176.300 0.260 0.000 1.137 240 R CA 1.690 57.824 56.100 0.057 0.000 0.951 240 R CB -0.529 29.646 30.300 -0.208 0.000 0.851 240 R HN 0.522 nan 8.270 nan 0.000 0.434 241 H N -0.254 119.028 119.070 0.353 0.000 2.387 241 H HA -0.180 4.376 4.556 0.001 0.000 0.299 241 H C 1.835 177.397 175.328 0.390 0.000 1.090 241 H CA 1.837 58.200 56.048 0.525 0.000 1.332 241 H CB -0.245 29.830 29.762 0.522 0.000 1.386 241 H HN 0.255 nan 8.280 nan 0.000 0.516 242 F N 1.265 121.408 119.950 0.322 0.000 2.069 242 F HA -0.210 4.317 4.527 0.001 0.000 0.298 242 F C 2.370 178.306 175.800 0.227 0.000 1.113 242 F CA 1.633 59.799 58.000 0.276 0.000 1.214 242 F CB -0.894 38.266 39.000 0.268 0.000 0.978 242 F HN -0.038 nan 8.300 nan 0.000 0.474 243 V N 1.216 121.176 119.914 0.077 0.000 2.237 243 V HA -0.331 3.790 4.120 0.001 0.000 0.245 243 V C 2.548 178.497 176.094 -0.242 0.000 1.046 243 V CA 2.353 64.638 62.300 -0.026 0.000 1.007 243 V CB -0.732 31.176 31.823 0.142 0.000 0.638 243 V HN 0.410 nan 8.190 nan 0.000 0.445 244 I N 1.169 121.624 120.570 -0.191 0.000 2.127 244 I HA -0.251 3.920 4.170 0.001 0.000 0.241 244 I C 2.628 178.460 176.117 -0.473 0.000 1.075 244 I CA 2.025 63.103 61.300 -0.370 0.000 1.334 244 I CB -0.602 37.122 38.000 -0.461 0.000 1.040 244 I HN 0.494 nan 8.210 nan 0.000 0.405 245 S N 0.276 115.753 115.700 -0.370 0.000 2.469 245 S HA -0.093 4.378 4.470 0.001 0.000 0.238 245 S C 1.490 175.892 174.600 -0.330 0.000 0.998 245 S CA 0.901 58.938 58.200 -0.271 0.000 0.957 245 S CB -0.388 62.715 63.200 -0.161 0.000 0.764 245 S HN 0.440 nan 8.310 nan 0.000 0.514 246 N N 1.108 119.487 118.700 -0.533 0.000 2.236 246 N HA 0.129 4.870 4.740 0.001 0.000 0.196 246 N C 1.101 176.036 175.510 -0.958 0.000 1.114 246 N CA 1.072 53.640 53.050 -0.804 0.000 0.859 246 N CB 0.817 38.504 38.487 -1.334 0.000 0.982 246 N HN 0.819 nan 8.380 nan 0.000 0.493 247 T N -3.225 110.915 114.554 -0.690 0.000 3.257 247 T HA -0.005 4.346 4.350 0.001 0.000 0.176 247 T C 1.891 176.369 174.700 -0.370 0.000 0.892 247 T CA 0.845 62.608 62.100 -0.562 0.000 1.147 247 T CB -0.630 67.959 68.868 -0.464 0.000 1.840 247 T HN -0.002 nan 8.240 nan 0.000 0.375 248 T N -0.235 114.125 114.554 -0.324 0.000 2.904 248 T HA 0.412 4.762 4.350 0.001 0.000 0.267 248 T C 1.502 176.043 174.700 -0.265 0.000 1.059 248 T CA 1.092 63.036 62.100 -0.260 0.000 1.137 248 T CB -1.342 67.379 68.868 -0.243 0.000 0.879 248 T HN 1.776 nan 8.240 nan 0.000 0.467 249 G N 0.245 108.834 108.800 -0.353 0.000 2.757 249 G HA2 -0.155 3.805 3.960 0.001 0.000 0.638 249 G HA3 -0.155 3.805 3.960 0.001 0.000 0.638 249 G C -0.232 174.442 174.900 -0.376 0.000 1.344 249 G CA -0.155 44.772 45.100 -0.288 0.000 0.855 249 G HN 0.361 nan 8.290 nan 0.000 0.537 250 Y N 0.204 120.450 120.300 -0.091 0.000 2.467 250 Y HA 0.314 4.865 4.550 0.001 0.000 0.250 250 Y C 2.742 178.621 175.900 -0.035 0.000 1.155 250 Y CA 0.934 58.995 58.100 -0.064 0.000 1.249 250 Y CB 0.860 39.282 38.460 -0.063 0.000 1.146 250 Y HN 0.429 nan 8.280 nan 0.000 0.524 251 S N -0.553 115.187 115.700 0.068 0.000 2.428 251 S HA -0.132 4.338 4.470 0.001 0.000 0.230 251 S C 0.579 175.195 174.600 0.028 0.000 1.014 251 S CA 0.748 58.978 58.200 0.051 0.000 0.957 251 S CB -0.258 62.957 63.200 0.024 0.000 0.784 251 S HN 0.369 nan 8.310 nan 0.000 0.499 252 D N 1.595 121.991 120.400 -0.007 0.000 2.348 252 D HA 0.088 4.728 4.640 0.001 0.000 0.259 252 D C 0.978 177.284 176.300 0.010 0.000 1.296 252 D CA -0.028 53.964 54.000 -0.014 0.000 0.931 252 D CB 0.288 41.059 40.800 -0.049 0.000 1.067 252 D HN 0.072 nan 8.370 nan 0.000 0.503 253 R N 2.893 123.411 120.500 0.030 0.000 2.185 253 R HA -0.215 4.125 4.340 0.001 0.000 0.247 253 R C 1.833 178.153 176.300 0.034 0.000 1.159 253 R CA 1.469 57.599 56.100 0.049 0.000 0.988 253 R CB -0.083 30.250 30.300 0.055 0.000 0.871 253 R HN 0.521 nan 8.270 nan 0.000 0.458 254 A N 0.354 123.182 122.820 0.013 0.000 1.898 254 A HA -0.088 4.233 4.320 0.001 0.000 0.216 254 A C 2.304 179.887 177.584 -0.002 0.000 1.181 254 A CA 1.234 53.273 52.037 0.004 0.000 0.620 254 A CB -0.297 18.697 19.000 -0.010 0.000 0.819 254 A HN 0.114 nan 8.150 nan 0.000 0.442 255 V N -0.228 119.674 119.914 -0.021 0.000 2.307 255 V HA -0.201 3.919 4.120 0.001 0.000 0.245 255 V C 2.458 178.564 176.094 0.020 0.000 1.045 255 V CA 1.770 64.044 62.300 -0.043 0.000 1.024 255 V CB -0.914 30.833 31.823 -0.126 0.000 0.651 255 V HN 0.548 nan 8.190 nan 0.000 0.449 256 L N 0.560 121.820 121.223 0.061 0.000 2.013 256 L HA -0.237 4.103 4.340 0.001 0.000 0.212 256 L C 2.492 179.403 176.870 0.068 0.000 1.073 256 L CA 2.475 57.385 54.840 0.117 0.000 0.753 256 L CB -0.762 41.354 42.059 0.094 0.000 0.890 256 L HN 0.494 nan 8.230 nan 0.000 0.432 257 E N -0.699 119.528 120.200 0.046 0.000 2.077 257 E HA -0.297 4.053 4.350 0.001 0.000 0.193 257 E C 2.445 179.075 176.600 0.049 0.000 0.989 257 E CA 1.181 57.602 56.400 0.036 0.000 0.800 257 E CB -0.227 29.494 29.700 0.035 0.000 0.746 257 E HN 0.492 nan 8.360 nan 0.000 0.452 258 R N 0.301 120.831 120.500 0.049 0.000 2.091 258 R HA -0.175 4.166 4.340 0.001 0.000 0.238 258 R C 2.055 178.427 176.300 0.120 0.000 1.136 258 R CA 1.694 57.829 56.100 0.058 0.000 0.959 258 R CB -0.036 30.274 30.300 0.017 0.000 0.856 258 R HN 0.147 nan 8.270 nan 0.000 0.437 259 E N 0.145 120.435 120.200 0.149 0.000 2.047 259 E HA -0.118 4.233 4.350 0.001 0.000 0.191 259 E C 2.130 178.900 176.600 0.283 0.000 0.987 259 E CA 1.131 57.702 56.400 0.284 0.000 0.799 259 E CB -0.325 29.603 29.700 0.379 0.000 0.752 259 E HN 0.192 nan 8.360 nan 0.000 0.449 260 V N 1.508 121.501 119.914 0.132 0.000 2.392 260 V HA -0.269 3.851 4.120 0.001 0.000 0.249 260 V C 2.543 178.658 176.094 0.036 0.000 1.059 260 V CA 1.886 64.207 62.300 0.036 0.000 1.051 260 V CB -0.466 31.322 31.823 -0.059 0.000 0.658 260 V HN 0.194 nan 8.190 nan 0.000 0.455 261 Q N -0.575 119.263 119.800 0.063 0.000 2.046 261 Q HA -0.225 4.115 4.340 0.001 0.000 0.200 261 Q C 2.066 178.113 176.000 0.077 0.000 0.975 261 Q CA 2.056 57.885 55.803 0.043 0.000 0.836 261 Q CB -0.692 28.077 28.738 0.051 0.000 0.896 261 Q HN 0.719 nan 8.270 nan 0.000 0.428 262 Y N 0.347 120.667 120.300 0.032 0.000 2.165 262 Y HA -0.251 4.299 4.550 0.001 0.000 0.286 262 Y C 2.039 177.984 175.900 0.075 0.000 1.155 262 Y CA 2.348 60.474 58.100 0.043 0.000 1.164 262 Y CB -0.552 37.944 38.460 0.060 0.000 0.978 262 Y HN 0.159 nan 8.280 nan 0.000 0.513 263 T N 1.140 115.784 114.554 0.149 0.000 2.737 263 T HA -0.166 4.185 4.350 0.001 0.000 0.265 263 T C 2.050 176.637 174.700 -0.188 0.000 1.038 263 T CA 1.687 63.828 62.100 0.069 0.000 1.144 263 T CB -0.617 68.378 68.868 0.210 0.000 0.866 263 T HN 0.318 nan 8.240 nan 0.000 0.434 264 L N 0.880 121.981 121.223 -0.204 0.000 2.127 264 L HA -0.120 4.220 4.340 0.001 0.000 0.211 264 L C 2.858 179.585 176.870 -0.238 0.000 1.089 264 L CA 1.038 55.708 54.840 -0.284 0.000 0.757 264 L CB -0.488 41.438 42.059 -0.223 0.000 0.899 264 L HN 0.158 nan 8.230 nan 0.000 0.434 265 E N -0.406 119.679 120.200 -0.191 0.000 2.072 265 E HA -0.166 4.184 4.350 0.001 0.000 0.191 265 E C 2.262 178.751 176.600 -0.185 0.000 0.985 265 E CA 1.107 57.403 56.400 -0.173 0.000 0.801 265 E CB -0.149 29.457 29.700 -0.155 0.000 0.750 265 E HN 0.362 nan 8.360 nan 0.000 0.452 266 M N 0.087 119.542 119.600 -0.242 0.000 2.175 266 M HA -0.043 4.438 4.480 0.001 0.000 0.264 266 M C 2.438 178.669 176.300 -0.116 0.000 1.063 266 M CA 0.941 56.145 55.300 -0.160 0.000 1.119 266 M CB -0.823 31.735 32.600 -0.070 0.000 1.377 266 M HN 0.079 nan 8.290 nan 0.000 0.415 267 I N -0.029 120.408 120.570 -0.221 0.000 2.286 267 I HA -0.318 3.852 4.170 0.001 0.000 0.248 267 I C 2.265 178.350 176.117 -0.052 0.000 1.115 267 I CA 1.271 62.423 61.300 -0.245 0.000 1.392 267 I CB -0.383 37.272 38.000 -0.576 0.000 1.065 267 I HN 0.328 nan 8.210 nan 0.000 0.418 268 K N 0.291 120.633 120.400 -0.096 0.000 2.147 268 K HA -0.155 4.165 4.320 0.001 0.000 0.205 268 K C 1.960 178.654 176.600 0.156 0.000 1.049 268 K CA 1.127 57.413 56.287 -0.001 0.000 0.936 268 K CB -0.061 32.355 32.500 -0.140 0.000 0.722 268 K HN 0.117 nan 8.250 nan 0.000 0.446 269 L N -0.127 121.130 121.223 0.057 0.000 2.109 269 L HA -0.074 4.267 4.340 0.001 0.000 0.207 269 L C 0.553 177.475 176.870 0.086 0.000 1.086 269 L CA 1.248 56.124 54.840 0.061 0.000 0.760 269 L CB 0.264 42.333 42.059 0.017 0.000 0.910 269 L HN -0.149 nan 8.230 nan 0.000 0.437 270 V N 0.728 120.699 119.914 0.096 0.000 2.558 270 V HA 0.198 4.319 4.120 0.001 0.000 0.261 270 V C -1.581 174.618 176.094 0.176 0.000 0.958 270 V CA -0.768 61.608 62.300 0.127 0.000 0.852 270 V CB 1.350 33.238 31.823 0.108 0.000 1.067 270 V HN 0.033 nan 8.190 nan 0.000 0.468 271 P HA -0.180 nan 4.420 nan 0.000 0.218 271 P C 0.524 178.117 177.300 0.489 0.000 1.146 271 P CA 1.248 64.573 63.100 0.374 0.000 0.813 271 P CB 0.288 32.212 31.700 0.373 0.000 0.778 272 H N 0.190 119.441 119.070 0.302 0.000 2.726 272 H HA 0.405 4.962 4.556 0.001 0.000 0.244 272 H C -0.618 174.896 175.328 0.310 0.000 1.669 272 H CA -0.515 55.752 56.048 0.365 0.000 1.293 272 H CB -1.051 28.851 29.762 0.233 0.000 1.640 272 H HN -0.118 nan 8.280 nan 0.000 0.553 273 N N 2.429 121.188 118.700 0.098 0.000 2.621 273 N HA 0.016 4.756 4.740 0.001 0.000 0.271 273 N C 0.623 175.907 175.510 -0.377 0.000 1.181 273 N CA -0.402 52.585 53.050 -0.105 0.000 0.805 273 N CB 0.808 39.270 38.487 -0.043 0.000 1.351 273 N HN 0.631 nan 8.380 nan 0.000 0.539 274 E N 1.265 120.991 120.200 -0.791 0.000 2.114 274 E HA -0.204 4.146 4.350 0.001 0.000 0.199 274 E C 0.733 177.049 176.600 -0.474 0.000 1.008 274 E CA 1.560 57.387 56.400 -0.955 0.000 0.810 274 E CB 0.283 29.549 29.700 -0.723 0.000 0.739 274 E HN 0.616 nan 8.360 nan 0.000 0.456 275 S N 0.288 115.730 115.700 -0.431 0.000 2.353 275 S HA -0.233 4.238 4.470 0.001 0.000 0.222 275 S C 2.054 176.091 174.600 -0.938 0.000 1.035 275 S CA 1.242 59.118 58.200 -0.541 0.000 1.025 275 S CB -0.405 62.504 63.200 -0.486 0.000 0.902 275 S HN 0.510 nan 8.310 nan 0.000 0.440 276 A N 0.533 122.649 122.820 -1.173 0.000 1.883 276 A HA -0.157 4.163 4.320 0.001 0.000 0.217 276 A C 1.891 179.022 177.584 -0.755 0.000 1.186 276 A CA 1.602 52.787 52.037 -1.419 0.000 0.624 276 A CB -1.160 17.290 19.000 -0.916 0.000 0.822 276 A HN 0.680 nan 8.150 nan 0.000 0.444 277 W N 0.198 121.229 121.300 -0.449 0.000 2.363 277 W HA -0.120 4.540 4.660 0.001 0.000 0.296 277 W C 2.154 178.604 176.519 -0.115 0.000 1.212 277 W CA 1.158 58.373 57.345 -0.217 0.000 1.260 277 W CB -0.314 29.048 29.460 -0.163 0.000 1.131 277 W HN 0.322 nan 8.180 nan 0.000 0.530 278 N N -0.852 117.846 118.700 -0.003 0.000 2.166 278 N HA -0.229 4.512 4.740 0.001 0.000 0.186 278 N C 1.376 176.890 175.510 0.007 0.000 1.019 278 N CA 1.407 54.457 53.050 0.000 0.000 0.856 278 N CB -1.039 37.406 38.487 -0.069 0.000 0.993 278 N HN 0.215 nan 8.380 nan 0.000 0.426 279 Y N 1.212 121.400 120.300 -0.187 0.000 2.133 279 Y HA -0.115 4.436 4.550 0.001 0.000 0.287 279 Y C 2.229 178.110 175.900 -0.032 0.000 1.134 279 Y CA 1.012 59.066 58.100 -0.077 0.000 1.133 279 Y CB -0.674 37.770 38.460 -0.027 0.000 0.987 279 Y HN -0.002 nan 8.280 nan 0.000 0.502 280 L N 1.290 122.495 121.223 -0.029 0.000 1.990 280 L HA -0.247 4.093 4.340 0.001 0.000 0.213 280 L C 2.469 179.383 176.870 0.074 0.000 1.072 280 L CA 2.560 57.365 54.840 -0.058 0.000 0.755 280 L CB -0.997 40.977 42.059 -0.143 0.000 0.889 280 L HN 0.302 nan 8.230 nan 0.000 0.432 281 K N -1.108 119.468 120.400 0.292 0.000 2.148 281 K HA -0.100 4.221 4.320 0.001 0.000 0.204 281 K C 1.976 178.551 176.600 -0.041 0.000 1.050 281 K CA 1.159 57.562 56.287 0.192 0.000 0.942 281 K CB -0.534 32.000 32.500 0.056 0.000 0.724 281 K HN 0.517 nan 8.250 nan 0.000 0.446 282 G N 2.204 110.945 108.800 -0.098 0.000 2.446 282 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 282 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 282 G C 1.458 176.209 174.900 -0.248 0.000 1.168 282 G CA 1.133 46.127 45.100 -0.176 0.000 0.771 282 G HN 0.529 nan 8.290 nan 0.000 0.551 283 I N -2.155 118.180 120.570 -0.392 0.000 3.444 283 I HA 0.281 4.452 4.170 0.001 0.000 0.287 283 I C 1.776 177.713 176.117 -0.299 0.000 1.302 283 I CA 0.713 61.707 61.300 -0.510 0.000 1.368 283 I CB -0.033 37.465 38.000 -0.837 0.000 1.048 283 I HN 0.118 nan 8.210 nan 0.000 0.487 284 L N 0.472 121.582 121.223 -0.188 0.000 2.685 284 L HA 0.084 4.424 4.340 0.001 0.000 0.235 284 L C 2.609 179.467 176.870 -0.019 0.000 1.070 284 L CA 0.307 55.077 54.840 -0.116 0.000 0.888 284 L CB -0.223 41.751 42.059 -0.142 0.000 1.203 284 L HN 0.234 nan 8.230 nan 0.000 0.499 285 Q N 0.242 120.010 119.800 -0.054 0.000 2.152 285 Q HA -0.255 4.085 4.340 0.001 0.000 0.206 285 Q C 0.822 176.817 176.000 -0.009 0.000 0.985 285 Q CA 2.122 57.897 55.803 -0.047 0.000 0.863 285 Q CB -0.287 28.403 28.738 -0.080 0.000 0.904 285 Q HN 0.350 nan 8.270 nan 0.000 0.422 286 D N 0.346 120.742 120.400 -0.006 0.000 2.323 286 D HA 0.013 4.654 4.640 0.001 0.000 0.209 286 D C 1.684 178.011 176.300 0.043 0.000 0.973 286 D CA 0.499 54.508 54.000 0.014 0.000 0.874 286 D CB 0.084 40.888 40.800 0.007 0.000 0.930 286 D HN 0.362 nan 8.370 nan 0.000 0.521 287 R N -0.069 120.480 120.500 0.082 0.000 2.200 287 R HA 0.255 4.595 4.340 0.001 0.000 0.208 287 R C 0.697 177.074 176.300 0.129 0.000 1.033 287 R CA 0.666 56.845 56.100 0.133 0.000 1.000 287 R CB 0.509 30.959 30.300 0.249 0.000 0.906 287 R HN 0.032 nan 8.270 nan 0.000 0.462 288 G N 0.939 109.822 108.800 0.139 0.000 3.199 288 G HA2 -0.124 3.836 3.960 0.001 0.000 0.680 288 G HA3 -0.124 3.836 3.960 0.001 0.000 0.680 288 G C 0.212 175.220 174.900 0.180 0.000 1.197 288 G CA -0.826 44.331 45.100 0.096 0.000 1.143 288 G HN 0.074 nan 8.290 nan 0.000 0.492 289 L N 1.305 122.608 121.223 0.133 0.000 2.129 289 L HA -0.182 4.159 4.340 0.001 0.000 0.212 289 L C 3.042 180.024 176.870 0.187 0.000 1.087 289 L CA 2.300 57.247 54.840 0.178 0.000 0.757 289 L CB -0.415 41.645 42.059 0.001 0.000 0.896 289 L HN 0.841 nan 8.230 nan 0.000 0.434 290 S N -0.813 114.934 115.700 0.079 0.000 2.515 290 S HA -0.103 4.367 4.470 0.001 0.000 0.231 290 S C 1.808 176.400 174.600 -0.013 0.000 0.987 290 S CA 0.273 58.497 58.200 0.041 0.000 0.936 290 S CB -0.270 62.941 63.200 0.018 0.000 0.766 290 S HN 0.395 nan 8.310 nan 0.000 0.528 291 R N -0.037 120.400 120.500 -0.104 0.000 2.323 291 R HA 0.156 4.496 4.340 0.001 0.000 0.198 291 R C -0.637 175.296 176.300 -0.612 0.000 0.988 291 R CA 0.350 56.234 56.100 -0.360 0.000 1.041 291 R CB -0.050 29.955 30.300 -0.491 0.000 0.926 291 R HN 0.519 nan 8.270 nan 0.000 0.476 292 Y N 0.137 120.455 120.300 0.030 0.000 2.747 292 Y HA 0.229 4.779 4.550 0.001 0.000 0.362 292 Y C -1.547 174.371 175.900 0.031 0.000 1.026 292 Y CA -2.665 55.454 58.100 0.032 0.000 1.135 292 Y CB 0.887 39.373 38.460 0.043 0.000 1.175 292 Y HN -0.030 nan 8.280 nan 0.000 0.643 293 P HA -0.246 nan 4.420 nan 0.000 0.216 293 P C 0.756 178.101 177.300 0.075 0.000 1.154 293 P CA 1.694 64.834 63.100 0.067 0.000 0.865 293 P CB 0.609 32.329 31.700 0.034 0.000 0.789 294 N N -0.470 118.279 118.700 0.083 0.000 2.223 294 N HA -0.104 4.637 4.740 0.001 0.000 0.185 294 N C 1.783 177.325 175.510 0.054 0.000 1.016 294 N CA 0.513 53.601 53.050 0.062 0.000 0.863 294 N CB -1.125 37.397 38.487 0.058 0.000 0.983 294 N HN 0.111 nan 8.380 nan 0.000 0.429 295 L N 0.510 121.783 121.223 0.083 0.000 2.027 295 L HA -0.019 4.322 4.340 0.001 0.000 0.206 295 L C 1.959 178.850 176.870 0.036 0.000 1.074 295 L CA 1.155 56.022 54.840 0.044 0.000 0.745 295 L CB -0.932 41.173 42.059 0.077 0.000 0.898 295 L HN 0.109 nan 8.230 nan 0.000 0.433 296 L N 0.125 121.388 121.223 0.067 0.000 2.013 296 L HA -0.258 4.083 4.340 0.001 0.000 0.212 296 L C 2.251 179.138 176.870 0.028 0.000 1.073 296 L CA 1.962 56.825 54.840 0.038 0.000 0.753 296 L CB -1.249 40.829 42.059 0.031 0.000 0.890 296 L HN 0.422 nan 8.230 nan 0.000 0.432 297 N N -0.688 118.034 118.700 0.035 0.000 2.142 297 N HA -0.179 4.562 4.740 0.001 0.000 0.186 297 N C 1.808 177.329 175.510 0.018 0.000 1.023 297 N CA 1.445 54.514 53.050 0.031 0.000 0.852 297 N CB -0.195 38.312 38.487 0.033 0.000 0.998 297 N HN 0.597 nan 8.380 nan 0.000 0.424 298 Q N 0.655 120.458 119.800 0.006 0.000 2.124 298 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 298 Q C 2.248 178.238 176.000 -0.017 0.000 0.977 298 Q CA 0.850 56.645 55.803 -0.015 0.000 0.850 298 Q CB -0.049 28.668 28.738 -0.036 0.000 0.901 298 Q HN 0.377 nan 8.270 nan 0.000 0.429 299 L N 0.155 121.371 121.223 -0.011 0.000 2.056 299 L HA -0.183 4.157 4.340 0.001 0.000 0.207 299 L C 2.277 179.168 176.870 0.036 0.000 1.078 299 L CA 0.811 55.660 54.840 0.015 0.000 0.749 299 L CB -0.378 41.689 42.059 0.013 0.000 0.901 299 L HN 0.260 nan 8.230 nan 0.000 0.433 300 L N -0.361 120.880 121.223 0.031 0.000 2.187 300 L HA -0.247 4.094 4.340 0.001 0.000 0.213 300 L C 2.104 178.998 176.870 0.040 0.000 1.100 300 L CA 0.974 55.838 54.840 0.040 0.000 0.765 300 L CB -0.566 41.523 42.059 0.049 0.000 0.904 300 L HN 0.331 nan 8.230 nan 0.000 0.437 301 D N -0.094 120.326 120.400 0.032 0.000 2.149 301 D HA -0.093 4.548 4.640 0.001 0.000 0.201 301 D C 2.397 178.727 176.300 0.049 0.000 0.972 301 D CA 0.971 54.991 54.000 0.033 0.000 0.835 301 D CB -0.002 40.809 40.800 0.018 0.000 0.966 301 D HN 0.291 nan 8.370 nan 0.000 0.476 302 L N 0.686 121.937 121.223 0.047 0.000 2.131 302 L HA -0.190 4.151 4.340 0.001 0.000 0.210 302 L C 2.598 179.553 176.870 0.141 0.000 1.092 302 L CA 0.765 55.657 54.840 0.086 0.000 0.759 302 L CB -0.355 41.736 42.059 0.053 0.000 0.903 302 L HN 0.030 nan 8.230 nan 0.000 0.435 303 Q N 0.371 120.227 119.800 0.093 0.000 2.103 303 Q HA -0.261 4.079 4.340 0.001 0.000 0.213 303 Q C -0.440 175.599 176.000 0.065 0.000 1.008 303 Q CA 2.740 58.584 55.803 0.069 0.000 0.879 303 Q CB -0.850 27.912 28.738 0.039 0.000 0.946 303 Q HN 0.292 nan 8.270 nan 0.000 0.413 304 P HA -0.173 nan 4.420 nan 0.000 0.214 304 P C 1.362 178.690 177.300 0.048 0.000 1.163 304 P CA 2.381 65.508 63.100 0.045 0.000 0.883 304 P CB -0.118 31.608 31.700 0.043 0.000 0.788 305 S N -2.542 113.211 115.700 0.088 0.000 2.427 305 S HA -0.047 4.424 4.470 0.001 0.000 0.224 305 S C 1.058 175.633 174.600 -0.043 0.000 1.047 305 S CA 0.556 58.773 58.200 0.029 0.000 0.953 305 S CB -1.197 62.036 63.200 0.054 0.000 0.824 305 S HN 0.195 nan 8.310 nan 0.000 0.502 306 H N 1.587 120.692 119.070 0.059 0.000 2.539 306 H HA 0.594 5.151 4.556 0.001 0.000 0.293 306 H C 0.041 175.438 175.328 0.115 0.000 1.156 306 H CA -0.355 55.751 56.048 0.096 0.000 1.012 306 H CB -0.056 29.775 29.762 0.115 0.000 1.600 306 H HN 0.304 nan 8.280 nan 0.000 0.538 307 S N 1.342 117.125 115.700 0.137 0.000 2.603 307 S HA 0.544 5.015 4.470 0.001 0.000 0.268 307 S C 0.247 174.881 174.600 0.056 0.000 1.317 307 S CA 0.025 58.268 58.200 0.070 0.000 1.012 307 S CB 0.363 63.571 63.200 0.014 0.000 0.926 307 S HN 0.617 nan 8.310 nan 0.000 0.539 308 S N 2.409 118.088 115.700 -0.034 0.000 2.611 308 S HA 0.452 4.923 4.470 0.001 0.000 0.270 308 S C -2.690 171.746 174.600 -0.274 0.000 1.131 308 S CA -0.888 57.270 58.200 -0.069 0.000 0.826 308 S CB 1.204 64.446 63.200 0.069 0.000 1.095 308 S HN 0.461 nan 8.310 nan 0.000 0.461 309 P HA -0.092 nan 4.420 nan 0.000 0.220 309 P C 1.038 178.046 177.300 -0.486 0.000 1.148 309 P CA 1.244 64.083 63.100 -0.435 0.000 0.803 309 P CB -0.299 31.153 31.700 -0.414 0.000 0.782 310 Y N -0.173 119.875 120.300 -0.420 0.000 2.181 310 Y HA -0.128 4.422 4.550 0.001 0.000 0.288 310 Y C 2.837 178.101 175.900 -1.060 0.000 1.146 310 Y CA 0.281 57.958 58.100 -0.704 0.000 1.164 310 Y CB -0.989 36.851 38.460 -1.033 0.000 0.982 310 Y HN -0.131 nan 8.280 nan 0.000 0.515 311 L N -0.170 120.403 121.223 -1.084 0.000 2.027 311 L HA -0.216 4.125 4.340 0.001 0.000 0.206 311 L C 2.115 178.761 176.870 -0.372 0.000 1.074 311 L CA 1.113 55.375 54.840 -0.963 0.000 0.745 311 L CB -0.348 41.424 42.059 -0.477 0.000 0.898 311 L HN 0.184 nan 8.230 nan 0.000 0.433 312 I N 0.624 121.010 120.570 -0.306 0.000 2.208 312 I HA -0.287 3.883 4.170 0.001 0.000 0.245 312 I C 2.861 178.844 176.117 -0.225 0.000 1.097 312 I CA 1.622 62.782 61.300 -0.233 0.000 1.363 312 I CB -1.961 35.866 38.000 -0.289 0.000 1.051 312 I HN 0.346 nan 8.210 nan 0.000 0.413 313 A N 0.350 123.024 122.820 -0.243 0.000 1.933 313 A HA -0.234 4.087 4.320 0.001 0.000 0.218 313 A C 2.333 179.911 177.584 -0.009 0.000 1.175 313 A CA 1.210 53.172 52.037 -0.124 0.000 0.628 313 A CB -1.058 18.000 19.000 0.097 0.000 0.814 313 A HN 0.369 nan 8.150 nan 0.000 0.444 314 F N 0.382 120.253 119.950 -0.132 0.000 2.134 314 F HA -0.148 4.380 4.527 0.001 0.000 0.299 314 F C 1.975 177.718 175.800 -0.094 0.000 1.097 314 F CA 1.651 59.623 58.000 -0.048 0.000 1.264 314 F CB -0.109 38.904 39.000 0.022 0.000 1.001 314 F HN 0.146 nan 8.300 nan 0.000 0.479 315 L N -0.877 120.396 121.223 0.084 0.000 2.017 315 L HA -0.244 4.096 4.340 0.001 0.000 0.208 315 L C 2.338 179.071 176.870 -0.227 0.000 1.073 315 L CA 1.027 55.784 54.840 -0.138 0.000 0.745 315 L CB -0.968 41.019 42.059 -0.120 0.000 0.894 315 L HN -0.030 nan 8.230 nan 0.000 0.432 316 V N -0.122 119.757 119.914 -0.059 0.000 2.282 316 V HA -0.337 3.783 4.120 0.001 0.000 0.249 316 V C 2.147 178.247 176.094 0.009 0.000 1.057 316 V CA 2.067 64.392 62.300 0.041 0.000 1.032 316 V CB -0.600 31.228 31.823 0.009 0.000 0.645 316 V HN 0.464 nan 8.190 nan 0.000 0.447 317 D N -0.231 120.130 120.400 -0.065 0.000 2.144 317 D HA -0.100 4.541 4.640 0.001 0.000 0.199 317 D C 2.099 178.315 176.300 -0.140 0.000 0.984 317 D CA 1.258 55.190 54.000 -0.113 0.000 0.834 317 D CB -0.126 40.536 40.800 -0.230 0.000 0.955 317 D HN 0.417 nan 8.370 nan 0.000 0.465 318 I N 0.058 120.511 120.570 -0.194 0.000 2.142 318 I HA -0.298 3.872 4.170 0.001 0.000 0.240 318 I C 2.274 178.331 176.117 -0.100 0.000 1.078 318 I CA 1.074 62.279 61.300 -0.157 0.000 1.343 318 I CB -0.414 37.472 38.000 -0.190 0.000 1.046 318 I HN 0.038 nan 8.210 nan 0.000 0.405 319 Y N 0.710 121.000 120.300 -0.017 0.000 2.151 319 Y HA -0.330 4.221 4.550 0.001 0.000 0.284 319 Y C 2.725 178.574 175.900 -0.084 0.000 1.166 319 Y CA 1.479 59.552 58.100 -0.045 0.000 1.163 319 Y CB -0.266 38.164 38.460 -0.050 0.000 0.974 319 Y HN 0.248 nan 8.280 nan 0.000 0.511 320 E N 0.375 120.617 120.200 0.069 0.000 2.153 320 E HA -0.260 4.091 4.350 0.001 0.000 0.194 320 E C 1.622 178.205 176.600 -0.027 0.000 0.988 320 E CA 1.339 57.728 56.400 -0.017 0.000 0.811 320 E CB -0.101 29.601 29.700 0.004 0.000 0.746 320 E HN 0.366 nan 8.360 nan 0.000 0.466 321 D N -0.177 120.216 120.400 -0.012 0.000 2.178 321 D HA -0.139 4.502 4.640 0.001 0.000 0.202 321 D C 1.965 178.265 176.300 -0.000 0.000 0.974 321 D CA 1.067 55.063 54.000 -0.005 0.000 0.841 321 D CB 0.039 40.834 40.800 -0.008 0.000 0.953 321 D HN 0.231 nan 8.370 nan 0.000 0.478 322 M N -0.448 119.158 119.600 0.010 0.000 2.067 322 M HA -0.122 4.358 4.480 0.001 0.000 0.260 322 M C 2.349 178.635 176.300 -0.023 0.000 1.069 322 M CA 1.053 56.362 55.300 0.015 0.000 1.117 322 M CB -0.337 32.301 32.600 0.064 0.000 1.334 322 M HN 0.081 nan 8.290 nan 0.000 0.407 323 L N -0.296 120.870 121.223 -0.094 0.000 2.079 323 L HA -0.230 4.111 4.340 0.001 0.000 0.210 323 L C 2.388 179.223 176.870 -0.058 0.000 1.081 323 L CA 1.157 55.870 54.840 -0.212 0.000 0.752 323 L CB -0.742 40.904 42.059 -0.688 0.000 0.896 323 L HN 0.278 nan 8.230 nan 0.000 0.433 324 E N 0.577 120.774 120.200 -0.005 0.000 2.118 324 E HA -0.150 4.200 4.350 0.001 0.000 0.195 324 E C 0.979 177.611 176.600 0.053 0.000 0.992 324 E CA 0.958 57.405 56.400 0.079 0.000 0.804 324 E CB 0.017 29.748 29.700 0.053 0.000 0.741 324 E HN 0.385 nan 8.360 nan 0.000 0.458 325 N N 1.428 120.144 118.700 0.026 0.000 2.558 325 N HA -0.001 4.740 4.740 0.001 0.000 0.281 325 N C -0.793 174.727 175.510 0.016 0.000 1.219 325 N CA 0.011 53.071 53.050 0.018 0.000 0.942 325 N CB 0.836 39.327 38.487 0.006 0.000 1.241 325 N HN 0.020 nan 8.380 nan 0.000 0.511 326 Q N -0.505 119.312 119.800 0.028 0.000 2.413 326 Q HA -0.194 4.147 4.340 0.001 0.000 0.364 326 Q C 0.802 176.809 176.000 0.012 0.000 1.359 326 Q CA 0.496 56.314 55.803 0.025 0.000 1.097 326 Q CB -2.741 26.011 28.738 0.024 0.000 1.286 326 Q HN 0.667 nan 8.270 nan 0.000 0.358 327 C N -1.881 117.422 119.300 0.005 0.000 2.640 327 C HA 0.483 4.943 4.460 0.001 0.000 0.330 327 C C 0.679 175.670 174.990 0.001 0.000 1.416 327 C CA -0.909 58.111 59.018 0.003 0.000 2.396 327 C CB 0.571 28.315 27.740 0.006 0.000 2.330 327 C HN 0.471 nan 8.230 nan 0.000 0.704 328 D N 1.661 122.062 120.400 0.001 0.000 2.264 328 D HA 0.279 4.920 4.640 0.001 0.000 0.250 328 D C 0.000 176.295 176.300 -0.008 0.000 1.113 328 D CA 0.649 54.648 54.000 -0.002 0.000 0.871 328 D CB 0.237 41.037 40.800 0.000 0.000 1.167 328 D HN 0.666 nan 8.370 nan 0.000 0.447 329 N N 1.877 120.570 118.700 -0.012 0.000 2.862 329 N HA -0.184 4.557 4.740 0.001 0.000 0.246 329 N C 1.002 176.493 175.510 -0.032 0.000 1.111 329 N CA 0.315 53.351 53.050 -0.022 0.000 0.688 329 N CB -0.870 37.601 38.487 -0.027 0.000 1.018 329 N HN 0.539 nan 8.380 nan 0.000 0.556 330 K N 0.946 121.333 120.400 -0.022 0.000 2.052 330 K HA -0.259 4.062 4.320 0.001 0.000 0.215 330 K C 1.623 178.198 176.600 -0.041 0.000 1.053 330 K CA 2.252 58.523 56.287 -0.027 0.000 0.934 330 K CB -0.020 32.482 32.500 0.003 0.000 0.717 330 K HN 0.220 nan 8.250 nan 0.000 0.450 331 E N 0.746 120.929 120.200 -0.029 0.000 2.153 331 E HA -0.191 4.160 4.350 0.001 0.000 0.194 331 E C 1.566 178.129 176.600 -0.062 0.000 0.988 331 E CA 1.622 58.001 56.400 -0.035 0.000 0.811 331 E CB -0.220 29.466 29.700 -0.024 0.000 0.746 331 E HN 0.334 nan 8.360 nan 0.000 0.466 332 D N -0.570 119.789 120.400 -0.068 0.000 2.103 332 D HA -0.114 4.527 4.640 0.001 0.000 0.199 332 D C 1.797 178.004 176.300 -0.155 0.000 0.978 332 D CA 0.761 54.706 54.000 -0.092 0.000 0.829 332 D CB -0.035 40.721 40.800 -0.073 0.000 0.981 332 D HN 0.143 nan 8.370 nan 0.000 0.464 333 I N 0.809 121.282 120.570 -0.161 0.000 2.226 333 I HA -0.197 3.974 4.170 0.001 0.000 0.245 333 I C 2.488 178.432 176.117 -0.290 0.000 1.100 333 I CA 0.594 61.738 61.300 -0.260 0.000 1.374 333 I CB -1.143 36.773 38.000 -0.141 0.000 1.057 333 I HN 0.176 nan 8.210 nan 0.000 0.413 334 L N 1.616 122.732 121.223 -0.179 0.000 2.042 334 L HA -0.211 4.129 4.340 0.001 0.000 0.210 334 L C 2.118 178.904 176.870 -0.141 0.000 1.076 334 L CA 1.911 56.667 54.840 -0.141 0.000 0.749 334 L CB -0.917 41.095 42.059 -0.078 0.000 0.893 334 L HN 0.232 nan 8.230 nan 0.000 0.432 335 N N 0.010 118.624 118.700 -0.143 0.000 2.188 335 N HA -0.171 4.569 4.740 0.001 0.000 0.184 335 N C 1.756 177.162 175.510 -0.173 0.000 1.018 335 N CA 1.414 54.388 53.050 -0.127 0.000 0.858 335 N CB -0.183 38.242 38.487 -0.103 0.000 0.989 335 N HN 0.485 nan 8.380 nan 0.000 0.426 336 K N 0.906 121.130 120.400 -0.293 0.000 2.097 336 K HA -0.010 4.310 4.320 0.001 0.000 0.206 336 K C 2.093 178.506 176.600 -0.311 0.000 1.049 336 K CA 1.163 57.209 56.287 -0.403 0.000 0.933 336 K CB -0.056 31.936 32.500 -0.847 0.000 0.717 336 K HN 0.117 nan 8.250 nan 0.000 0.442 337 A N 1.573 124.226 122.820 -0.279 0.000 1.841 337 A HA -0.124 4.196 4.320 0.001 0.000 0.214 337 A C 2.136 179.693 177.584 -0.044 0.000 1.195 337 A CA 1.177 53.185 52.037 -0.047 0.000 0.611 337 A CB -0.786 18.202 19.000 -0.020 0.000 0.835 337 A HN 0.144 nan 8.150 nan 0.000 0.443 338 L N -0.631 120.554 121.223 -0.064 0.000 2.081 338 L HA -0.263 4.078 4.340 0.001 0.000 0.212 338 L C 2.674 179.513 176.870 -0.052 0.000 1.080 338 L CA 1.971 56.783 54.840 -0.046 0.000 0.754 338 L CB -0.628 41.404 42.059 -0.045 0.000 0.893 338 L HN 0.599 nan 8.230 nan 0.000 0.433 339 E N 0.499 120.658 120.200 -0.068 0.000 2.110 339 E HA -0.222 4.128 4.350 0.001 0.000 0.193 339 E C 2.350 178.909 176.600 -0.067 0.000 0.988 339 E CA 1.061 57.424 56.400 -0.063 0.000 0.804 339 E CB 0.019 29.677 29.700 -0.069 0.000 0.745 339 E HN 0.485 nan 8.360 nan 0.000 0.458 340 L N -0.084 121.097 121.223 -0.069 0.000 2.109 340 L HA -0.175 4.166 4.340 0.001 0.000 0.207 340 L C 2.722 179.479 176.870 -0.188 0.000 1.086 340 L CA 0.526 55.301 54.840 -0.108 0.000 0.760 340 L CB -0.294 41.726 42.059 -0.064 0.000 0.910 340 L HN 0.349 nan 8.230 nan 0.000 0.437 341 C N 0.088 119.306 119.300 -0.136 0.000 2.413 341 C HA -0.216 4.245 4.460 0.001 0.000 0.276 341 C C 2.791 177.730 174.990 -0.085 0.000 1.236 341 C CA 1.360 60.308 59.018 -0.117 0.000 1.735 341 C CB -0.632 27.117 27.740 0.015 0.000 2.031 341 C HN 0.563 nan 8.230 nan 0.000 0.474 342 E N 0.571 120.740 120.200 -0.052 0.000 2.110 342 E HA -0.168 4.183 4.350 0.001 0.000 0.193 342 E C 1.860 178.425 176.600 -0.058 0.000 0.988 342 E CA 1.233 57.615 56.400 -0.031 0.000 0.804 342 E CB -0.177 29.508 29.700 -0.025 0.000 0.745 342 E HN 0.635 nan 8.360 nan 0.000 0.458 343 I N 0.420 120.932 120.570 -0.098 0.000 2.252 343 I HA -0.266 3.905 4.170 0.001 0.000 0.245 343 I C 2.281 178.311 176.117 -0.145 0.000 1.102 343 I CA 0.775 62.010 61.300 -0.107 0.000 1.385 343 I CB -0.200 37.731 38.000 -0.116 0.000 1.064 343 I HN 0.212 nan 8.210 nan 0.000 0.414 344 L N 0.528 121.598 121.223 -0.256 0.000 1.994 344 L HA -0.196 4.145 4.340 0.001 0.000 0.208 344 L C 2.870 179.672 176.870 -0.114 0.000 1.071 344 L CA 1.510 56.131 54.840 -0.364 0.000 0.745 344 L CB -0.670 40.784 42.059 -1.008 0.000 0.892 344 L HN 0.226 nan 8.230 nan 0.000 0.431 345 A N -0.395 122.423 122.820 -0.005 0.000 1.902 345 A HA -0.247 4.073 4.320 0.001 0.000 0.217 345 A C 2.387 180.011 177.584 0.068 0.000 1.181 345 A CA 1.958 54.074 52.037 0.132 0.000 0.623 345 A CB -0.382 18.709 19.000 0.152 0.000 0.818 345 A HN 0.315 nan 8.150 nan 0.000 0.443 346 K N -1.652 118.759 120.400 0.019 0.000 2.186 346 K HA -0.038 4.283 4.320 0.001 0.000 0.202 346 K C 1.254 177.852 176.600 -0.004 0.000 1.052 346 K CA 1.268 57.560 56.287 0.008 0.000 0.965 346 K CB 0.136 32.633 32.500 -0.004 0.000 0.746 346 K HN 0.473 nan 8.250 nan 0.000 0.457 347 E N -1.017 119.168 120.200 -0.024 0.000 2.571 347 E HA 0.033 4.383 4.350 0.001 0.000 0.204 347 E C 1.542 178.115 176.600 -0.044 0.000 0.851 347 E CA 0.045 56.426 56.400 -0.032 0.000 1.358 347 E CB 0.315 29.991 29.700 -0.040 0.000 1.327 347 E HN 0.012 nan 8.360 nan 0.000 0.665 348 K N 0.973 121.328 120.400 -0.075 0.000 2.186 348 K HA 0.020 4.340 4.320 0.001 0.000 0.202 348 K C 0.428 176.982 176.600 -0.078 0.000 1.052 348 K CA 0.833 57.061 56.287 -0.099 0.000 0.965 348 K CB 0.284 32.690 32.500 -0.157 0.000 0.746 348 K HN -0.020 nan 8.250 nan 0.000 0.457 349 D N 0.431 120.814 120.400 -0.028 0.000 2.997 349 D HA 0.032 4.672 4.640 0.001 0.000 0.362 349 D C 0.739 177.139 176.300 0.166 0.000 1.298 349 D CA 0.052 54.103 54.000 0.085 0.000 0.756 349 D CB 0.262 41.184 40.800 0.204 0.000 1.216 349 D HN 0.074 nan 8.370 nan 0.000 0.496 350 T N -1.540 113.068 114.554 0.090 0.000 2.737 350 T HA -0.238 4.113 4.350 0.001 0.000 0.269 350 T C 2.083 176.845 174.700 0.105 0.000 1.040 350 T CA 0.779 62.935 62.100 0.093 0.000 1.142 350 T CB -0.308 68.589 68.868 0.048 0.000 0.861 350 T HN 0.405 nan 8.240 nan 0.000 0.456 351 I N 0.414 121.037 120.570 0.090 0.000 2.423 351 I HA -0.070 4.101 4.170 0.001 0.000 0.254 351 I C 2.375 178.541 176.117 0.082 0.000 1.151 351 I CA 1.169 62.511 61.300 0.069 0.000 1.421 351 I CB -0.034 37.997 38.000 0.051 0.000 1.079 351 I HN 0.138 nan 8.210 nan 0.000 0.431 352 R N 0.187 120.774 120.500 0.145 0.000 2.466 352 R HA 0.030 4.371 4.340 0.001 0.000 0.279 352 R C 1.783 178.225 176.300 0.237 0.000 0.976 352 R CA -0.170 56.009 56.100 0.132 0.000 1.081 352 R CB 0.137 30.472 30.300 0.059 0.000 1.215 352 R HN 0.262 nan 8.270 nan 0.000 0.546 353 K N 1.460 121.997 120.400 0.228 0.000 2.015 353 K HA -0.256 4.064 4.320 0.001 0.000 0.220 353 K C 1.096 177.809 176.600 0.188 0.000 1.055 353 K CA 1.801 58.219 56.287 0.218 0.000 0.951 353 K CB 0.163 32.740 32.500 0.130 0.000 0.725 353 K HN 0.077 nan 8.250 nan 0.000 0.449 354 E N -0.280 119.996 120.200 0.127 0.000 2.160 354 E HA -0.220 4.131 4.350 0.001 0.000 0.195 354 E C 1.862 178.538 176.600 0.126 0.000 0.991 354 E CA 1.174 57.635 56.400 0.102 0.000 0.810 354 E CB -0.416 29.318 29.700 0.056 0.000 0.742 354 E HN 0.513 nan 8.360 nan 0.000 0.466 355 Y N -0.264 120.023 120.300 -0.020 0.000 2.133 355 Y HA -0.203 4.348 4.550 0.001 0.000 0.287 355 Y C 2.047 177.936 175.900 -0.017 0.000 1.134 355 Y CA 1.591 59.640 58.100 -0.085 0.000 1.133 355 Y CB -0.718 37.547 38.460 -0.324 0.000 0.987 355 Y HN -0.006 nan 8.280 nan 0.000 0.502 356 W N 0.343 121.649 121.300 0.010 0.000 2.374 356 W HA -0.123 4.537 4.660 0.001 0.000 0.288 356 W C 2.584 179.037 176.519 -0.111 0.000 1.218 356 W CA 1.084 58.359 57.345 -0.116 0.000 1.245 356 W CB -0.192 29.277 29.460 0.015 0.000 1.126 356 W HN -0.088 nan 8.180 nan 0.000 0.545 357 R N -0.754 119.852 120.500 0.176 0.000 2.092 357 R HA -0.193 4.147 4.340 0.001 0.000 0.231 357 R C 2.131 178.471 176.300 0.067 0.000 1.119 357 R CA 1.698 57.863 56.100 0.108 0.000 0.970 357 R CB -0.810 29.552 30.300 0.102 0.000 0.864 357 R HN 0.324 nan 8.270 nan 0.000 0.440 358 Y N 0.439 120.683 120.300 -0.093 0.000 2.200 358 Y HA -0.155 4.396 4.550 0.001 0.000 0.290 358 Y C 1.669 177.471 175.900 -0.164 0.000 1.137 358 Y CA 1.215 59.239 58.100 -0.127 0.000 1.163 358 Y CB -0.095 38.273 38.460 -0.153 0.000 0.988 358 Y HN -0.081 nan 8.280 nan 0.000 0.518 359 I N 0.828 121.105 120.570 -0.489 0.000 2.179 359 I HA -0.213 3.957 4.170 0.001 0.000 0.242 359 I C 2.694 178.671 176.117 -0.233 0.000 1.088 359 I CA 1.581 62.582 61.300 -0.498 0.000 1.357 359 I CB -1.970 35.842 38.000 -0.314 0.000 1.051 359 I HN 0.448 nan 8.210 nan 0.000 0.409 360 G N 0.897 109.643 108.800 -0.089 0.000 2.491 360 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 360 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 360 G C 1.858 176.720 174.900 -0.064 0.000 1.180 360 G CA 0.533 45.610 45.100 -0.039 0.000 0.774 360 G HN 0.317 nan 8.290 nan 0.000 0.562 361 R N 0.303 120.758 120.500 -0.075 0.000 2.127 361 R HA -0.058 4.282 4.340 0.001 0.000 0.238 361 R C 2.956 179.197 176.300 -0.099 0.000 1.134 361 R CA 1.419 57.482 56.100 -0.062 0.000 0.975 361 R CB -0.288 29.997 30.300 -0.026 0.000 0.865 361 R HN 0.349 nan 8.270 nan 0.000 0.447 362 S N 1.008 116.589 115.700 -0.198 0.000 2.387 362 S HA -0.022 4.448 4.470 0.001 0.000 0.226 362 S C 1.957 176.502 174.600 -0.091 0.000 1.026 362 S CA 0.802 58.879 58.200 -0.205 0.000 0.972 362 S CB -0.059 62.905 63.200 -0.393 0.000 0.814 362 S HN 0.213 nan 8.310 nan 0.000 0.477 363 L N 1.428 122.623 121.223 -0.047 0.000 2.093 363 L HA -0.143 4.198 4.340 0.001 0.000 0.208 363 L C 2.747 179.683 176.870 0.109 0.000 1.085 363 L CA 1.084 55.973 54.840 0.082 0.000 0.755 363 L CB -0.571 41.516 42.059 0.047 0.000 0.904 363 L HN 0.369 nan 8.230 nan 0.000 0.435 364 Q N -0.121 119.694 119.800 0.024 0.000 1.993 364 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 364 Q C 2.273 178.273 176.000 0.000 0.000 0.984 364 Q CA 1.961 57.774 55.803 0.018 0.000 0.837 364 Q CB -0.329 28.406 28.738 -0.005 0.000 0.902 364 Q HN 0.567 nan 8.270 nan 0.000 0.423 365 S N 0.042 115.725 115.700 -0.028 0.000 2.595 365 S HA -0.045 4.425 4.470 0.001 0.000 0.235 365 S C 1.543 176.088 174.600 -0.090 0.000 0.974 365 S CA 0.949 59.120 58.200 -0.047 0.000 0.942 365 S CB 0.124 63.297 63.200 -0.045 0.000 0.766 365 S HN 0.089 nan 8.310 nan 0.000 0.536 366 K N 0.866 121.190 120.400 -0.127 0.000 2.370 366 K HA 0.214 4.535 4.320 0.001 0.000 0.194 366 K C -0.538 175.706 176.600 -0.593 0.000 1.070 366 K CA 0.416 56.494 56.287 -0.348 0.000 0.998 366 K CB 0.275 32.536 32.500 -0.398 0.000 0.911 366 K HN 0.573 nan 8.250 nan 0.000 0.533 367 H N -0.769 118.285 119.070 -0.027 0.000 2.488 367 H HA 0.517 5.074 4.556 0.001 0.000 0.237 367 H C -1.215 174.099 175.328 -0.024 0.000 1.395 367 H CA -0.501 55.533 56.048 -0.023 0.000 1.491 367 H CB 1.137 30.886 29.762 -0.022 0.000 1.567 367 H HN -0.071 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.725 115.700 0.042 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.214 58.200 0.023 0.000 1.107 368 S CB 0.000 63.206 63.200 0.011 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517