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 3e37_1_A DATA FIRST_RESID 55 DATA SEQUENCE FVSLDSPSYV LYRDRAEWAD IDPVPQNDGP NPVVQIIYSD KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLKSL QKDLHEEMNY DATA SEQUENCE ITAIIEEQPK NYQVWHHRRV LVEWLRDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFK LWDNELQYVD QLLKEDVRNN SVWNQRYFVI SNTTGYNDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSKYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHST 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 0.000 175.814 175.800 0.024 0.000 0.967 55 F CA 0.000 58.013 58.000 0.022 0.000 1.383 55 F CB 0.000 39.013 39.000 0.021 0.000 1.145 56 V N 1.106 121.159 119.914 0.232 0.000 2.686 56 V HA 0.450 4.571 4.120 0.001 0.000 0.306 56 V C -0.330 175.881 176.094 0.194 0.000 1.065 56 V CA -0.766 61.623 62.300 0.149 0.000 0.894 56 V CB 1.476 33.364 31.823 0.108 0.000 1.004 56 V HN 0.312 nan 8.190 nan 0.000 0.424 57 S N 3.721 119.504 115.700 0.139 0.000 2.632 57 S HA 0.473 4.944 4.470 0.001 0.000 0.271 57 S C 0.985 175.580 174.600 -0.009 0.000 1.260 57 S CA -0.494 57.754 58.200 0.079 0.000 1.010 57 S CB 1.040 64.262 63.200 0.036 0.000 0.965 57 S HN 0.610 nan 8.310 nan 0.000 0.534 58 L N 1.307 122.401 121.223 -0.214 0.000 2.187 58 L HA -0.067 4.273 4.340 0.001 0.000 0.213 58 L C 1.504 178.104 176.870 -0.449 0.000 1.100 58 L CA 1.303 55.752 54.840 -0.652 0.000 0.765 58 L CB -0.253 41.544 42.059 -0.436 0.000 0.904 58 L HN 0.718 nan 8.230 nan 0.000 0.437 59 D N -1.492 118.797 120.400 -0.185 0.000 2.360 59 D HA 0.051 4.692 4.640 0.001 0.000 0.210 59 D C 0.713 176.993 176.300 -0.033 0.000 1.047 59 D CA 0.164 54.107 54.000 -0.095 0.000 0.854 59 D CB 0.383 41.152 40.800 -0.052 0.000 0.936 59 D HN 0.121 nan 8.370 nan 0.000 0.514 60 S N 2.404 118.103 115.700 -0.002 0.000 2.562 60 S HA 0.055 4.525 4.470 0.001 0.000 0.281 60 S C -1.111 173.527 174.600 0.064 0.000 1.333 60 S CA -0.941 57.285 58.200 0.043 0.000 1.052 60 S CB 1.561 64.805 63.200 0.073 0.000 0.884 60 S HN 0.123 nan 8.310 nan 0.000 0.506 61 P HA -0.093 nan 4.420 nan 0.000 0.219 61 P C 0.933 178.262 177.300 0.048 0.000 1.146 61 P CA 1.013 64.136 63.100 0.039 0.000 0.808 61 P CB -0.084 31.628 31.700 0.021 0.000 0.779 62 S N -2.721 113.006 115.700 0.045 0.000 2.634 62 S HA 0.008 4.478 4.470 0.001 0.000 0.221 62 S C 0.496 175.117 174.600 0.034 0.000 0.952 62 S CA -0.838 57.376 58.200 0.023 0.000 0.930 62 S CB -1.333 61.862 63.200 -0.010 0.000 0.780 62 S HN 0.031 nan 8.310 nan 0.000 0.498 63 Y N 2.141 122.416 120.300 -0.041 0.000 2.610 63 Y HA 0.373 4.923 4.550 0.000 0.000 0.332 63 Y C -0.337 175.518 175.900 -0.075 0.000 1.201 63 Y CA 0.009 58.074 58.100 -0.058 0.000 1.465 63 Y CB 0.497 38.933 38.460 -0.041 0.000 1.283 63 Y HN 0.083 nan 8.280 nan 0.000 0.563 64 V N 7.733 127.202 119.914 -0.742 0.000 2.604 64 V HA 0.259 4.379 4.120 0.001 0.000 0.305 64 V C -0.217 175.346 176.094 -0.885 0.000 1.043 64 V CA -1.314 60.638 62.300 -0.581 0.000 0.888 64 V CB 1.677 33.271 31.823 -0.382 0.000 0.995 64 V HN 0.672 nan 8.190 nan 0.000 0.429 65 L N 3.532 124.493 121.223 -0.435 0.000 2.514 65 L HA 0.062 4.402 4.340 0.001 0.000 0.280 65 L C 1.117 177.745 176.870 -0.403 0.000 1.223 65 L CA 0.199 54.876 54.840 -0.271 0.000 0.864 65 L CB -0.029 42.010 42.059 -0.034 0.000 1.118 65 L HN 0.678 nan 8.230 nan 0.000 0.494 66 Y N 1.671 121.692 120.300 -0.464 0.000 2.256 66 Y HA -0.253 4.298 4.550 0.000 0.000 0.288 66 Y C 2.449 177.939 175.900 -0.684 0.000 1.155 66 Y CA 1.682 59.294 58.100 -0.813 0.000 1.203 66 Y CB -0.345 37.305 38.460 -1.349 0.000 0.980 66 Y HN 0.561 nan 8.280 nan 0.000 0.530 67 R N -0.351 120.049 120.500 -0.168 0.000 2.285 67 R HA -0.086 4.254 4.340 0.001 0.000 0.213 67 R C 0.469 176.779 176.300 0.017 0.000 1.068 67 R CA 1.720 57.867 56.100 0.078 0.000 1.004 67 R CB -0.224 30.203 30.300 0.211 0.000 0.873 67 R HN 0.177 nan 8.270 nan 0.000 0.467 68 D N 0.519 120.874 120.400 -0.075 0.000 2.369 68 D HA 0.076 4.716 4.640 0.001 0.000 0.211 68 D C -0.151 176.103 176.300 -0.077 0.000 1.077 68 D CA 0.116 54.079 54.000 -0.062 0.000 0.842 68 D CB 0.362 41.114 40.800 -0.080 0.000 0.947 68 D HN 0.194 nan 8.370 nan 0.000 0.509 69 R N 0.702 121.140 120.500 -0.104 0.000 2.234 69 R HA 0.460 4.800 4.340 0.001 0.000 0.324 69 R C 1.020 177.351 176.300 0.052 0.000 1.054 69 R CA -0.231 55.839 56.100 -0.051 0.000 0.912 69 R CB 1.428 31.690 30.300 -0.065 0.000 1.030 69 R HN -0.120 nan 8.270 nan 0.000 0.455 70 A N 3.630 126.466 122.820 0.027 0.000 1.940 70 A HA -0.200 4.120 4.320 0.001 0.000 0.219 70 A C 1.754 179.360 177.584 0.037 0.000 1.176 70 A CA 1.539 53.596 52.037 0.032 0.000 0.631 70 A CB -0.237 18.769 19.000 0.009 0.000 0.814 70 A HN 0.845 nan 8.150 nan 0.000 0.446 71 E N -1.736 118.480 120.200 0.026 0.000 2.516 71 E HA -0.164 4.186 4.350 0.001 0.000 0.199 71 E C 0.777 177.269 176.600 -0.179 0.000 1.069 71 E CA 0.512 56.869 56.400 -0.072 0.000 0.876 71 E CB -0.343 29.297 29.700 -0.100 0.000 0.843 71 E HN 0.856 nan 8.360 nan 0.000 0.530 72 W N 0.046 121.330 121.300 -0.026 0.000 3.008 72 W HA 0.506 5.166 4.660 0.000 0.000 0.355 72 W C 2.028 178.585 176.519 0.064 0.000 1.095 72 W CA 0.149 57.498 57.345 0.006 0.000 1.738 72 W CB 0.639 30.040 29.460 -0.099 0.000 1.091 72 W HN 0.134 nan 8.180 nan 0.000 0.574 73 A N 0.762 123.702 122.820 0.200 0.000 2.070 73 A HA -0.218 4.102 4.320 0.001 0.000 0.220 73 A C 1.805 179.477 177.584 0.147 0.000 1.159 73 A CA 2.019 54.155 52.037 0.165 0.000 0.656 73 A CB -0.610 18.446 19.000 0.093 0.000 0.800 73 A HN 0.417 nan 8.150 nan 0.000 0.453 74 D N -1.115 119.352 120.400 0.111 0.000 2.355 74 D HA 0.034 4.675 4.640 0.001 0.000 0.218 74 D C 0.630 176.992 176.300 0.102 0.000 1.004 74 D CA 0.219 54.264 54.000 0.075 0.000 0.880 74 D CB 0.012 40.825 40.800 0.022 0.000 0.911 74 D HN 0.487 nan 8.370 nan 0.000 0.528 75 I N 1.272 121.957 120.570 0.192 0.000 2.509 75 I HA 0.149 4.319 4.170 0.001 0.000 0.293 75 I C -1.190 175.045 176.117 0.197 0.000 1.020 75 I CA -0.773 60.642 61.300 0.193 0.000 1.088 75 I CB 1.975 40.127 38.000 0.253 0.000 1.267 75 I HN -0.317 nan 8.210 nan 0.000 0.430 76 D N 9.134 129.572 120.400 0.064 0.000 2.304 76 D HA 0.307 4.948 4.640 0.001 0.000 0.250 76 D C -2.213 173.969 176.300 -0.196 0.000 1.107 76 D CA -0.923 53.063 54.000 -0.024 0.000 0.885 76 D CB 1.141 41.925 40.800 -0.026 0.000 1.192 76 D HN 0.342 nan 8.370 nan 0.000 0.436 77 P HA 0.060 nan 4.420 nan 0.000 0.272 77 P C -0.505 176.600 177.300 -0.324 0.000 1.223 77 P CA -0.372 62.318 63.100 -0.685 0.000 0.784 77 P CB 0.886 32.104 31.700 -0.803 0.000 0.923 78 V N 4.614 124.361 119.914 -0.280 0.000 2.326 78 V HA 0.257 4.377 4.120 0.001 0.000 0.281 78 V C -1.898 174.125 176.094 -0.119 0.000 1.015 78 V CA -1.912 60.291 62.300 -0.161 0.000 0.823 78 V CB 1.191 32.929 31.823 -0.141 0.000 1.009 78 V HN 0.583 nan 8.190 nan 0.000 0.436 79 P HA 0.108 nan 4.420 nan 0.000 0.272 79 P C -0.675 176.614 177.300 -0.018 0.000 1.230 79 P CA -0.363 62.713 63.100 -0.039 0.000 0.788 79 P CB 0.844 32.533 31.700 -0.019 0.000 0.949 80 Q N 1.735 121.540 119.800 0.008 0.000 2.296 80 Q HA 0.100 4.440 4.340 0.001 0.000 0.262 80 Q C -0.314 175.707 176.000 0.035 0.000 0.981 80 Q CA -0.301 55.517 55.803 0.026 0.000 0.905 80 Q CB 0.078 28.847 28.738 0.051 0.000 1.186 80 Q HN 0.254 nan 8.270 nan 0.000 0.399 81 N N 3.415 122.129 118.700 0.023 0.000 2.439 81 N HA 0.071 4.811 4.740 0.001 0.000 0.249 81 N C -0.830 174.698 175.510 0.031 0.000 1.003 81 N CA -0.194 52.870 53.050 0.024 0.000 0.942 81 N CB 1.095 39.589 38.487 0.012 0.000 1.115 81 N HN 0.521 nan 8.380 nan 0.000 0.505 82 D N 2.636 123.059 120.400 0.038 0.000 2.339 82 D HA 0.238 4.878 4.640 0.001 0.000 0.217 82 D C 0.589 176.901 176.300 0.020 0.000 1.050 82 D CA 0.728 54.749 54.000 0.035 0.000 0.856 82 D CB -0.157 40.668 40.800 0.042 0.000 0.922 82 D HN 0.807 nan 8.370 nan 0.000 0.518 83 G N 1.329 110.139 108.800 0.017 0.000 2.707 83 G HA2 -0.175 3.785 3.960 0.001 0.000 0.686 83 G HA3 -0.175 3.785 3.960 0.001 0.000 0.686 83 G C -1.833 173.072 174.900 0.009 0.000 1.315 83 G CA -0.362 44.745 45.100 0.011 0.000 0.832 83 G HN -0.063 nan 8.290 nan 0.000 0.573 84 P HA 0.042 nan 4.420 nan 0.000 0.225 84 P C 0.335 177.637 177.300 0.002 0.000 1.156 84 P CA 0.967 64.069 63.100 0.004 0.000 0.787 84 P CB 0.150 31.852 31.700 0.003 0.000 0.802 85 N N 0.675 119.375 118.700 0.001 0.000 2.790 85 N HA 0.276 5.017 4.740 0.001 0.000 0.256 85 N C -2.606 172.901 175.510 -0.004 0.000 1.409 85 N CA -1.043 52.006 53.050 -0.002 0.000 0.799 85 N CB 0.709 39.194 38.487 -0.003 0.000 1.170 85 N HN 0.129 nan 8.380 nan 0.000 0.507 86 P HA 0.109 nan 4.420 nan 0.000 0.269 86 P C -0.016 177.275 177.300 -0.015 0.000 1.209 86 P CA -0.301 62.794 63.100 -0.008 0.000 0.776 86 P CB 0.866 32.559 31.700 -0.011 0.000 0.876 87 V N -0.988 118.917 119.914 -0.015 0.000 3.074 87 V HA 0.514 4.635 4.120 0.001 0.000 0.314 87 V C 0.457 176.534 176.094 -0.028 0.000 1.117 87 V CA -0.972 61.316 62.300 -0.021 0.000 1.014 87 V CB 1.515 33.330 31.823 -0.013 0.000 1.057 87 V HN 0.604 nan 8.190 nan 0.000 0.438 88 V N -1.552 118.340 119.914 -0.035 0.000 5.176 88 V HA -0.243 3.877 4.120 0.001 0.000 0.252 88 V C 0.287 176.337 176.094 -0.073 0.000 0.665 88 V CA 1.710 63.981 62.300 -0.048 0.000 0.654 88 V CB -2.423 29.381 31.823 -0.032 0.000 0.440 88 V HN 1.466 nan 8.190 nan 0.000 0.806 89 Q N 0.830 120.576 119.800 -0.089 0.000 2.307 89 Q HA 0.613 4.953 4.340 0.001 0.000 0.259 89 Q C -0.047 175.812 176.000 -0.235 0.000 0.998 89 Q CA -0.739 54.985 55.803 -0.131 0.000 0.923 89 Q CB 0.983 29.664 28.738 -0.095 0.000 1.196 89 Q HN 0.859 nan 8.270 nan 0.000 0.416 90 I N 5.128 125.454 120.570 -0.407 0.000 2.325 90 I HA 0.127 4.298 4.170 0.001 0.000 0.291 90 I C 0.017 175.621 176.117 -0.855 0.000 1.019 90 I CA -0.638 60.290 61.300 -0.620 0.000 1.302 90 I CB 0.934 38.476 38.000 -0.763 0.000 1.401 90 I HN 0.544 nan 8.210 nan 0.000 0.485 91 I N 7.935 128.208 120.570 -0.495 0.000 2.278 91 I HA 0.085 4.255 4.170 0.001 0.000 0.300 91 I C 0.127 176.057 176.117 -0.312 0.000 1.174 91 I CA -0.202 60.892 61.300 -0.344 0.000 1.347 91 I CB -1.400 36.498 38.000 -0.170 0.000 1.473 91 I HN 0.402 nan 8.210 nan 0.000 0.595 92 Y N 3.139 123.375 120.300 -0.106 0.000 2.550 92 Y HA 0.056 4.606 4.550 0.000 0.000 0.343 92 Y C 1.658 177.543 175.900 -0.025 0.000 1.245 92 Y CA -0.126 57.891 58.100 -0.139 0.000 1.462 92 Y CB 0.421 38.857 38.460 -0.040 0.000 1.340 92 Y HN 0.609 nan 8.280 nan 0.000 0.604 93 S N 0.132 115.932 115.700 0.166 0.000 2.576 93 S HA -0.060 4.410 4.470 0.001 0.000 0.272 93 S C 0.853 175.585 174.600 0.219 0.000 1.352 93 S CA -0.331 57.965 58.200 0.160 0.000 1.021 93 S CB 0.879 64.166 63.200 0.146 0.000 0.887 93 S HN 0.820 nan 8.310 nan 0.000 0.542 94 D N 0.949 121.447 120.400 0.163 0.000 2.123 94 D HA -0.123 4.517 4.640 0.001 0.000 0.196 94 D C 1.800 178.213 176.300 0.190 0.000 0.992 94 D CA 1.624 55.721 54.000 0.161 0.000 0.833 94 D CB -0.118 40.755 40.800 0.122 0.000 0.954 94 D HN 0.664 nan 8.370 nan 0.000 0.455 95 K N -0.937 119.577 120.400 0.190 0.000 2.057 95 K HA -0.138 4.182 4.320 0.001 0.000 0.207 95 K C 2.217 178.941 176.600 0.206 0.000 1.049 95 K CA 0.801 57.206 56.287 0.196 0.000 0.931 95 K CB -0.369 32.210 32.500 0.131 0.000 0.714 95 K HN 0.216 nan 8.250 nan 0.000 0.440 96 F N 1.818 121.827 119.950 0.099 0.000 2.075 96 F HA -0.213 4.314 4.527 0.000 0.000 0.297 96 F C 2.644 178.493 175.800 0.082 0.000 1.113 96 F CA 1.457 59.522 58.000 0.107 0.000 1.218 96 F CB -0.033 39.033 39.000 0.112 0.000 0.984 96 F HN -0.119 nan 8.300 nan 0.000 0.472 97 R N 0.264 120.975 120.500 0.351 0.000 2.096 97 R HA -0.221 4.119 4.340 0.001 0.000 0.235 97 R C 2.008 178.369 176.300 0.100 0.000 1.127 97 R CA 2.109 58.311 56.100 0.170 0.000 0.968 97 R CB -0.704 29.710 30.300 0.190 0.000 0.861 97 R HN 0.454 nan 8.270 nan 0.000 0.440 98 D N -0.614 119.865 120.400 0.132 0.000 2.092 98 D HA -0.153 4.487 4.640 0.001 0.000 0.193 98 D C 1.828 178.176 176.300 0.079 0.000 0.994 98 D CA 1.654 55.745 54.000 0.152 0.000 0.828 98 D CB 0.060 40.971 40.800 0.185 0.000 0.963 98 D HN 0.065 nan 8.370 nan 0.000 0.450 99 V N -0.322 119.559 119.914 -0.055 0.000 2.287 99 V HA -0.263 3.857 4.120 0.001 0.000 0.248 99 V C 2.041 177.866 176.094 -0.449 0.000 1.053 99 V CA 1.785 63.866 62.300 -0.365 0.000 1.027 99 V CB -0.792 30.768 31.823 -0.439 0.000 0.646 99 V HN 0.344 nan 8.190 nan 0.000 0.447 100 Y N 0.192 120.298 120.300 -0.323 0.000 2.352 100 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 100 Y C 2.421 178.237 175.900 -0.141 0.000 1.136 100 Y CA 1.464 59.406 58.100 -0.264 0.000 1.227 100 Y CB -0.262 37.957 38.460 -0.402 0.000 0.991 100 Y HN 0.314 nan 8.280 nan 0.000 0.545 101 D N -1.128 119.248 120.400 -0.040 0.000 2.144 101 D HA -0.193 4.448 4.640 0.001 0.000 0.199 101 D C 1.694 177.824 176.300 -0.284 0.000 0.984 101 D CA 1.507 55.423 54.000 -0.139 0.000 0.834 101 D CB -0.415 40.289 40.800 -0.159 0.000 0.955 101 D HN 0.362 nan 8.370 nan 0.000 0.465 102 Y N -0.696 119.454 120.300 -0.250 0.000 2.337 102 Y HA -0.042 4.509 4.550 0.001 0.000 0.293 102 Y C 2.044 177.761 175.900 -0.305 0.000 1.123 102 Y CA 0.304 58.200 58.100 -0.339 0.000 1.201 102 Y CB -0.292 37.760 38.460 -0.680 0.000 1.011 102 Y HN -0.083 nan 8.280 nan 0.000 0.545 103 F N 1.042 120.784 119.950 -0.347 0.000 2.102 103 F HA -0.203 4.324 4.527 0.001 0.000 0.298 103 F C 2.239 177.886 175.800 -0.256 0.000 1.105 103 F CA 1.581 59.374 58.000 -0.345 0.000 1.239 103 F CB -0.304 38.391 39.000 -0.508 0.000 0.991 103 F HN -0.178 nan 8.300 nan 0.000 0.474 104 R N 0.077 120.442 120.500 -0.225 0.000 2.127 104 R HA -0.149 4.191 4.340 0.001 0.000 0.238 104 R C 2.430 178.540 176.300 -0.318 0.000 1.134 104 R CA 1.138 57.072 56.100 -0.277 0.000 0.975 104 R CB -0.783 29.450 30.300 -0.111 0.000 0.865 104 R HN 0.423 nan 8.270 nan 0.000 0.447 105 A N 0.860 123.525 122.820 -0.259 0.000 1.873 105 A HA -0.133 4.188 4.320 0.001 0.000 0.215 105 A C 2.356 179.840 177.584 -0.167 0.000 1.186 105 A CA 1.732 53.659 52.037 -0.182 0.000 0.616 105 A CB -0.692 18.223 19.000 -0.142 0.000 0.823 105 A HN 0.252 nan 8.150 nan 0.000 0.442 106 V N -2.243 117.561 119.914 -0.183 0.000 2.515 106 V HA -0.132 3.988 4.120 0.001 0.000 0.250 106 V C 2.266 178.111 176.094 -0.414 0.000 1.058 106 V CA 1.869 64.082 62.300 -0.145 0.000 1.064 106 V CB -0.937 30.917 31.823 0.050 0.000 0.675 106 V HN 0.313 nan 8.190 nan 0.000 0.461 107 L N 0.549 121.292 121.223 -0.799 0.000 2.027 107 L HA -0.126 4.215 4.340 0.001 0.000 0.206 107 L C 2.735 179.344 176.870 -0.434 0.000 1.074 107 L CA 2.551 56.831 54.840 -0.934 0.000 0.745 107 L CB -0.869 40.536 42.059 -1.090 0.000 0.898 107 L HN 0.510 nan 8.230 nan 0.000 0.433 108 Q N -0.791 118.821 119.800 -0.313 0.000 2.124 108 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 108 Q C 2.069 178.005 176.000 -0.107 0.000 0.977 108 Q CA 1.468 57.168 55.803 -0.172 0.000 0.850 108 Q CB 0.017 28.670 28.738 -0.141 0.000 0.901 108 Q HN 0.465 nan 8.270 nan 0.000 0.429 109 R N 0.238 120.679 120.500 -0.098 0.000 2.310 109 R HA -0.019 4.321 4.340 0.001 0.000 0.202 109 R C -0.118 176.183 176.300 0.001 0.000 0.933 109 R CA 0.522 56.601 56.100 -0.036 0.000 1.054 109 R CB 0.223 30.514 30.300 -0.016 0.000 0.985 109 R HN 0.225 nan 8.270 nan 0.000 0.489 110 D N 2.313 122.710 120.400 -0.004 0.000 2.686 110 D HA -0.212 4.429 4.640 0.001 0.000 0.235 110 D C -0.624 175.780 176.300 0.173 0.000 1.160 110 D CA 0.747 54.820 54.000 0.122 0.000 0.645 110 D CB -0.757 40.111 40.800 0.113 0.000 1.039 110 D HN 0.381 nan 8.370 nan 0.000 0.423 111 E N 0.978 121.285 120.200 0.177 0.000 2.166 111 E HA 0.048 4.399 4.350 0.001 0.000 0.279 111 E C -0.014 176.714 176.600 0.213 0.000 1.095 111 E CA -0.447 56.045 56.400 0.153 0.000 0.888 111 E CB 0.418 30.182 29.700 0.106 0.000 1.041 111 E HN 0.131 nan 8.360 nan 0.000 0.414 112 R N 3.609 124.165 120.500 0.094 0.000 3.235 112 R HA 0.148 4.488 4.340 0.001 0.000 0.232 112 R C -0.472 175.816 176.300 -0.020 0.000 1.475 112 R CA -0.223 55.880 56.100 0.005 0.000 1.405 112 R CB 0.117 30.392 30.300 -0.042 0.000 1.266 112 R HN 0.445 nan 8.270 nan 0.000 0.650 113 S N -1.152 114.554 115.700 0.011 0.000 2.634 113 S HA 0.217 4.687 4.470 0.001 0.000 0.296 113 S C 0.911 175.514 174.600 0.004 0.000 1.104 113 S CA -0.889 57.298 58.200 -0.022 0.000 0.920 113 S CB 2.487 65.658 63.200 -0.049 0.000 1.111 113 S HN 0.319 nan 8.310 nan 0.000 0.493 114 E N 1.554 121.731 120.200 -0.037 0.000 2.118 114 E HA -0.208 4.142 4.350 0.001 0.000 0.195 114 E C 2.092 178.724 176.600 0.053 0.000 0.992 114 E CA 2.094 58.492 56.400 -0.003 0.000 0.804 114 E CB -0.256 29.401 29.700 -0.073 0.000 0.741 114 E HN 0.760 nan 8.360 nan 0.000 0.458 115 R N 0.033 120.514 120.500 -0.031 0.000 2.092 115 R HA 0.034 4.374 4.340 0.001 0.000 0.231 115 R C 2.325 178.806 176.300 0.301 0.000 1.119 115 R CA 1.371 57.480 56.100 0.015 0.000 0.970 115 R CB -0.657 29.387 30.300 -0.427 0.000 0.864 115 R HN 0.142 nan 8.270 nan 0.000 0.440 116 A N 1.101 124.071 122.820 0.250 0.000 1.898 116 A HA -0.132 4.189 4.320 0.001 0.000 0.216 116 A C 2.009 179.784 177.584 0.318 0.000 1.181 116 A CA 1.091 53.365 52.037 0.395 0.000 0.620 116 A CB -0.709 18.524 19.000 0.388 0.000 0.819 116 A HN 0.464 nan 8.150 nan 0.000 0.442 117 F N 0.867 120.861 119.950 0.073 0.000 2.095 117 F HA -0.166 4.362 4.527 0.000 0.000 0.298 117 F C 2.121 177.905 175.800 -0.027 0.000 1.104 117 F CA 2.179 60.171 58.000 -0.012 0.000 1.232 117 F CB -0.218 38.739 39.000 -0.073 0.000 0.987 117 F HN 0.132 nan 8.300 nan 0.000 0.475 118 K N -0.260 120.128 120.400 -0.019 0.000 2.148 118 K HA -0.161 4.159 4.320 0.001 0.000 0.204 118 K C 1.955 178.509 176.600 -0.076 0.000 1.050 118 K CA 1.348 57.559 56.287 -0.126 0.000 0.942 118 K CB -0.532 31.964 32.500 -0.007 0.000 0.724 118 K HN 0.280 nan 8.250 nan 0.000 0.446 119 L N 1.544 122.802 121.223 0.059 0.000 2.046 119 L HA -0.184 4.156 4.340 0.001 0.000 0.208 119 L C 2.330 179.067 176.870 -0.222 0.000 1.077 119 L CA 2.221 57.018 54.840 -0.072 0.000 0.747 119 L CB -1.070 40.929 42.059 -0.100 0.000 0.896 119 L HN 0.302 nan 8.230 nan 0.000 0.432 120 T N -2.754 111.685 114.554 -0.191 0.000 2.803 120 T HA -0.285 4.065 4.350 0.001 0.000 0.269 120 T C 2.090 176.509 174.700 -0.468 0.000 1.052 120 T CA 1.446 63.353 62.100 -0.321 0.000 1.136 120 T CB -0.620 68.116 68.868 -0.220 0.000 0.864 120 T HN 0.473 nan 8.240 nan 0.000 0.467 121 R N 1.112 121.333 120.500 -0.465 0.000 2.081 121 R HA -0.133 4.207 4.340 0.001 0.000 0.235 121 R C 1.864 178.011 176.300 -0.256 0.000 1.131 121 R CA 1.957 57.814 56.100 -0.405 0.000 0.960 121 R CB -0.380 29.669 30.300 -0.419 0.000 0.856 121 R HN 0.381 nan 8.270 nan 0.000 0.436 122 D N 0.136 120.405 120.400 -0.218 0.000 2.117 122 D HA -0.085 4.555 4.640 0.001 0.000 0.198 122 D C 1.735 177.852 176.300 -0.305 0.000 0.982 122 D CA 1.439 55.336 54.000 -0.172 0.000 0.828 122 D CB -0.263 40.516 40.800 -0.035 0.000 0.967 122 D HN 0.364 nan 8.370 nan 0.000 0.464 123 A N 0.697 123.221 122.820 -0.493 0.000 1.902 123 A HA -0.147 4.173 4.320 0.001 0.000 0.217 123 A C 2.358 179.686 177.584 -0.428 0.000 1.181 123 A CA 0.931 52.534 52.037 -0.724 0.000 0.623 123 A CB -0.719 17.603 19.000 -1.131 0.000 0.818 123 A HN 0.196 nan 8.150 nan 0.000 0.443 124 I N -0.764 119.543 120.570 -0.438 0.000 2.226 124 I HA -0.253 3.917 4.170 0.001 0.000 0.245 124 I C 2.540 178.577 176.117 -0.133 0.000 1.100 124 I CA 1.763 62.846 61.300 -0.362 0.000 1.374 124 I CB -0.279 37.361 38.000 -0.600 0.000 1.057 124 I HN 0.529 nan 8.210 nan 0.000 0.413 125 E N 1.219 121.349 120.200 -0.116 0.000 2.118 125 E HA -0.229 4.122 4.350 0.001 0.000 0.195 125 E C 2.301 178.900 176.600 -0.003 0.000 0.992 125 E CA 1.218 57.593 56.400 -0.042 0.000 0.804 125 E CB -0.014 29.655 29.700 -0.051 0.000 0.741 125 E HN 0.453 nan 8.360 nan 0.000 0.458 126 L N -0.040 121.170 121.223 -0.022 0.000 2.109 126 L HA -0.059 4.281 4.340 0.001 0.000 0.207 126 L C 0.939 177.944 176.870 0.225 0.000 1.086 126 L CA 0.604 55.501 54.840 0.094 0.000 0.760 126 L CB 0.016 42.050 42.059 -0.041 0.000 0.910 126 L HN 0.108 nan 8.230 nan 0.000 0.437 127 N N -0.808 117.982 118.700 0.150 0.000 2.701 127 N HA 0.247 4.988 4.740 0.001 0.000 0.258 127 N C 0.032 175.623 175.510 0.136 0.000 1.262 127 N CA 0.111 53.267 53.050 0.177 0.000 0.780 127 N CB 1.417 40.031 38.487 0.213 0.000 1.380 127 N HN 0.017 nan 8.380 nan 0.000 0.548 128 A N 2.015 124.936 122.820 0.169 0.000 2.206 128 A HA 0.268 4.588 4.320 0.001 0.000 0.211 128 A C 1.613 179.450 177.584 0.422 0.000 1.158 128 A CA 1.123 53.339 52.037 0.298 0.000 0.761 128 A CB -0.162 19.003 19.000 0.275 0.000 0.801 128 A HN 0.631 nan 8.150 nan 0.000 0.473 129 A N -0.255 122.731 122.820 0.276 0.000 2.251 129 A HA 0.091 4.411 4.320 0.001 0.000 0.209 129 A C 0.963 178.725 177.584 0.297 0.000 1.187 129 A CA -0.154 52.051 52.037 0.279 0.000 0.823 129 A CB -0.362 18.765 19.000 0.210 0.000 0.846 129 A HN 0.386 nan 8.150 nan 0.000 0.486 130 N N 1.029 119.862 118.700 0.221 0.000 2.421 130 N HA 0.056 4.796 4.740 0.001 0.000 0.260 130 N C 0.605 176.200 175.510 0.140 0.000 1.173 130 N CA -0.126 52.954 53.050 0.050 0.000 0.960 130 N CB 0.124 38.577 38.487 -0.055 0.000 1.273 130 N HN 0.552 nan 8.380 nan 0.000 0.497 131 Y N 1.664 122.130 120.300 0.277 0.000 2.439 131 Y HA 0.048 4.598 4.550 0.000 0.000 0.292 131 Y C 1.831 177.932 175.900 0.336 0.000 1.130 131 Y CA 0.405 58.708 58.100 0.339 0.000 1.254 131 Y CB -0.643 37.939 38.460 0.203 0.000 1.000 131 Y HN 0.187 nan 8.280 nan 0.000 0.554 132 T N 0.591 114.973 114.554 -0.287 0.000 2.737 132 T HA -0.150 4.200 4.350 0.001 0.000 0.265 132 T C 2.056 176.911 174.700 0.258 0.000 1.038 132 T CA 1.802 63.920 62.100 0.031 0.000 1.144 132 T CB -0.638 68.184 68.868 -0.075 0.000 0.866 132 T HN 0.281 nan 8.240 nan 0.000 0.434 133 V N -0.144 119.765 119.914 -0.009 0.000 2.295 133 V HA -0.187 3.933 4.120 0.001 0.000 0.246 133 V C 2.098 178.223 176.094 0.053 0.000 1.049 133 V CA 1.489 63.674 62.300 -0.192 0.000 1.024 133 V CB -0.790 30.616 31.823 -0.695 0.000 0.648 133 V HN 0.591 nan 8.190 nan 0.000 0.447 134 W N -0.572 120.795 121.300 0.111 0.000 2.338 134 W HA -0.188 4.472 4.660 0.000 0.000 0.304 134 W C 2.667 179.348 176.519 0.270 0.000 1.212 134 W CA 1.796 59.222 57.345 0.134 0.000 1.264 134 W CB -0.552 28.988 29.460 0.132 0.000 1.142 134 W HN 0.324 nan 8.180 nan 0.000 0.512 135 H N -0.943 118.424 119.070 0.495 0.000 2.321 135 H HA -0.231 4.326 4.556 0.001 0.000 0.300 135 H C 2.067 177.650 175.328 0.424 0.000 1.087 135 H CA 2.029 58.339 56.048 0.436 0.000 1.319 135 H CB -0.775 29.227 29.762 0.399 0.000 1.379 135 H HN 0.159 nan 8.280 nan 0.000 0.501 136 F N 1.929 122.132 119.950 0.421 0.000 2.134 136 F HA -0.112 4.415 4.527 0.001 0.000 0.299 136 F C 3.031 178.977 175.800 0.243 0.000 1.097 136 F CA 1.629 59.823 58.000 0.324 0.000 1.264 136 F CB -0.427 38.803 39.000 0.385 0.000 1.001 136 F HN 0.064 nan 8.300 nan 0.000 0.479 137 R N 0.189 120.843 120.500 0.256 0.000 2.105 137 R HA -0.162 4.178 4.340 0.001 0.000 0.239 137 R C 2.410 178.867 176.300 0.261 0.000 1.135 137 R CA 1.594 57.806 56.100 0.186 0.000 0.967 137 R CB -0.202 30.146 30.300 0.081 0.000 0.861 137 R HN 0.242 nan 8.270 nan 0.000 0.442 138 R N -0.324 120.354 120.500 0.297 0.000 2.092 138 R HA -0.058 4.282 4.340 0.001 0.000 0.231 138 R C 2.265 178.678 176.300 0.188 0.000 1.119 138 R CA 1.331 57.634 56.100 0.338 0.000 0.970 138 R CB -0.194 30.285 30.300 0.297 0.000 0.864 138 R HN 0.109 nan 8.270 nan 0.000 0.440 139 V N 1.667 121.571 119.914 -0.016 0.000 2.332 139 V HA -0.248 3.872 4.120 0.001 0.000 0.248 139 V C 2.269 178.267 176.094 -0.160 0.000 1.055 139 V CA 1.695 63.932 62.300 -0.105 0.000 1.038 139 V CB -0.391 31.344 31.823 -0.148 0.000 0.651 139 V HN 0.294 nan 8.190 nan 0.000 0.450 140 L N -1.067 120.024 121.223 -0.221 0.000 2.109 140 L HA -0.121 4.219 4.340 0.001 0.000 0.207 140 L C 2.384 179.141 176.870 -0.187 0.000 1.086 140 L CA 1.150 55.864 54.840 -0.210 0.000 0.760 140 L CB -0.491 41.493 42.059 -0.124 0.000 0.910 140 L HN 0.288 nan 8.230 nan 0.000 0.437 141 L N 0.040 121.231 121.223 -0.054 0.000 2.042 141 L HA -0.276 4.064 4.340 0.001 0.000 0.210 141 L C 2.728 179.494 176.870 -0.173 0.000 1.076 141 L CA 1.583 56.373 54.840 -0.084 0.000 0.749 141 L CB -0.443 41.758 42.059 0.237 0.000 0.893 141 L HN 0.262 nan 8.230 nan 0.000 0.432 142 K N -0.617 119.672 120.400 -0.186 0.000 2.007 142 K HA -0.170 4.151 4.320 0.001 0.000 0.206 142 K C 2.427 178.894 176.600 -0.222 0.000 1.047 142 K CA 1.464 57.572 56.287 -0.298 0.000 0.937 142 K CB -0.098 32.203 32.500 -0.332 0.000 0.718 142 K HN 0.071 nan 8.250 nan 0.000 0.438 143 S N 0.583 116.175 115.700 -0.181 0.000 2.383 143 S HA -0.084 4.387 4.470 0.001 0.000 0.229 143 S C 1.667 176.169 174.600 -0.163 0.000 1.030 143 S CA 1.154 59.263 58.200 -0.153 0.000 1.002 143 S CB -0.164 62.954 63.200 -0.136 0.000 0.829 143 S HN 0.362 nan 8.310 nan 0.000 0.467 144 L N 0.739 121.839 121.223 -0.206 0.000 2.592 144 L HA 0.271 4.612 4.340 0.001 0.000 0.227 144 L C 0.492 177.234 176.870 -0.212 0.000 1.127 144 L CA 0.061 54.771 54.840 -0.218 0.000 0.884 144 L CB -0.410 41.468 42.059 -0.301 0.000 1.065 144 L HN 0.328 nan 8.230 nan 0.000 0.457 145 Q N 0.520 120.197 119.800 -0.206 0.000 2.435 145 Q HA -0.172 4.168 4.340 0.001 0.000 0.312 145 Q C -0.391 175.499 176.000 -0.182 0.000 1.333 145 Q CA 0.451 56.144 55.803 -0.184 0.000 0.883 145 Q CB -1.085 27.567 28.738 -0.143 0.000 1.170 145 Q HN 0.283 nan 8.270 nan 0.000 0.443 146 K N 1.290 121.550 120.400 -0.232 0.000 2.319 146 K HA 0.058 4.378 4.320 0.001 0.000 0.265 146 K C 0.224 176.756 176.600 -0.114 0.000 1.000 146 K CA -0.284 55.863 56.287 -0.232 0.000 0.943 146 K CB 0.395 32.656 32.500 -0.399 0.000 0.950 146 K HN 0.151 nan 8.250 nan 0.000 0.485 147 D N 2.808 123.170 120.400 -0.064 0.000 2.363 147 D HA -0.036 4.605 4.640 0.001 0.000 0.263 147 D C 0.967 177.278 176.300 0.019 0.000 1.258 147 D CA 0.144 54.143 54.000 -0.001 0.000 0.907 147 D CB 0.465 41.289 40.800 0.039 0.000 1.107 147 D HN 0.345 nan 8.370 nan 0.000 0.495 148 L N 4.002 125.210 121.223 -0.026 0.000 2.217 148 L HA -0.133 4.207 4.340 0.001 0.000 0.211 148 L C 2.087 178.904 176.870 -0.089 0.000 1.107 148 L CA 0.497 55.313 54.840 -0.040 0.000 0.783 148 L CB -0.330 41.692 42.059 -0.061 0.000 0.919 148 L HN 0.527 nan 8.230 nan 0.000 0.442 149 H N 0.286 119.388 119.070 0.053 0.000 2.389 149 H HA -0.090 4.466 4.556 0.001 0.000 0.299 149 H C 1.981 177.340 175.328 0.051 0.000 1.081 149 H CA 1.163 57.233 56.048 0.038 0.000 1.345 149 H CB 0.142 29.918 29.762 0.022 0.000 1.393 149 H HN 0.475 nan 8.280 nan 0.000 0.520 150 E N 0.593 120.893 120.200 0.167 0.000 2.106 150 E HA -0.174 4.177 4.350 0.001 0.000 0.192 150 E C 2.122 178.825 176.600 0.171 0.000 0.984 150 E CA 0.833 57.319 56.400 0.144 0.000 0.806 150 E CB 0.097 29.869 29.700 0.121 0.000 0.750 150 E HN 0.326 nan 8.360 nan 0.000 0.458 151 E N 0.653 120.959 120.200 0.178 0.000 2.150 151 E HA -0.143 4.207 4.350 0.001 0.000 0.193 151 E C 1.924 178.660 176.600 0.227 0.000 0.985 151 E CA 0.902 57.460 56.400 0.264 0.000 0.814 151 E CB 0.045 29.910 29.700 0.275 0.000 0.752 151 E HN 0.085 nan 8.360 nan 0.000 0.466 152 M N 0.557 120.221 119.600 0.105 0.000 2.175 152 M HA -0.105 4.375 4.480 0.001 0.000 0.264 152 M C 1.532 177.823 176.300 -0.016 0.000 1.063 152 M CA 1.110 56.417 55.300 0.010 0.000 1.119 152 M CB -0.934 31.662 32.600 -0.006 0.000 1.377 152 M HN 0.153 nan 8.290 nan 0.000 0.415 153 N N -0.138 118.595 118.700 0.054 0.000 2.166 153 N HA -0.195 4.545 4.740 0.001 0.000 0.186 153 N C 1.623 177.170 175.510 0.060 0.000 1.019 153 N CA 1.146 54.220 53.050 0.040 0.000 0.856 153 N CB -0.735 37.799 38.487 0.077 0.000 0.993 153 N HN 0.417 nan 8.380 nan 0.000 0.426 154 Y N 1.233 121.542 120.300 0.014 0.000 2.114 154 Y HA -0.104 4.446 4.550 0.000 0.000 0.284 154 Y C 2.222 178.122 175.900 0.001 0.000 1.143 154 Y CA 1.064 59.179 58.100 0.024 0.000 1.135 154 Y CB -0.591 37.909 38.460 0.066 0.000 0.980 154 Y HN -0.078 nan 8.280 nan 0.000 0.499 155 I N 0.145 120.622 120.570 -0.155 0.000 2.394 155 I HA -0.226 3.944 4.170 0.001 0.000 0.251 155 I C 2.163 178.034 176.117 -0.410 0.000 1.136 155 I CA 1.823 62.938 61.300 -0.309 0.000 1.425 155 I CB -0.871 37.073 38.000 -0.093 0.000 1.079 155 I HN 0.315 nan 8.210 nan 0.000 0.425 156 T N 0.653 114.976 114.554 -0.386 0.000 2.684 156 T HA -0.177 4.173 4.350 0.001 0.000 0.267 156 T C 1.977 176.565 174.700 -0.187 0.000 1.036 156 T CA 1.606 63.439 62.100 -0.445 0.000 1.148 156 T CB -0.559 68.096 68.868 -0.355 0.000 0.863 156 T HN 0.487 nan 8.240 nan 0.000 0.436 157 A N 1.424 124.148 122.820 -0.161 0.000 1.902 157 A HA -0.037 4.283 4.320 0.001 0.000 0.217 157 A C 2.228 179.720 177.584 -0.153 0.000 1.181 157 A CA 1.090 53.064 52.037 -0.105 0.000 0.623 157 A CB -0.617 18.342 19.000 -0.069 0.000 0.818 157 A HN 0.387 nan 8.150 nan 0.000 0.443 158 I N 0.015 120.410 120.570 -0.291 0.000 2.226 158 I HA -0.208 3.962 4.170 0.001 0.000 0.245 158 I C 2.406 178.400 176.117 -0.205 0.000 1.100 158 I CA 1.215 62.353 61.300 -0.269 0.000 1.374 158 I CB -1.193 36.571 38.000 -0.393 0.000 1.057 158 I HN 0.302 nan 8.210 nan 0.000 0.413 159 I N 0.500 120.909 120.570 -0.268 0.000 2.226 159 I HA -0.248 3.922 4.170 0.001 0.000 0.245 159 I C 2.485 178.530 176.117 -0.119 0.000 1.100 159 I CA 1.067 62.187 61.300 -0.300 0.000 1.374 159 I CB -0.342 37.370 38.000 -0.479 0.000 1.057 159 I HN 0.214 nan 8.210 nan 0.000 0.413 160 E N 0.835 121.016 120.200 -0.031 0.000 2.118 160 E HA -0.248 4.102 4.350 0.001 0.000 0.195 160 E C 2.008 178.598 176.600 -0.017 0.000 0.992 160 E CA 1.371 57.770 56.400 -0.002 0.000 0.804 160 E CB -0.167 29.550 29.700 0.028 0.000 0.741 160 E HN 0.614 nan 8.360 nan 0.000 0.458 161 E N 0.278 120.458 120.200 -0.033 0.000 2.112 161 E HA -0.062 4.288 4.350 0.001 0.000 0.190 161 E C 0.590 177.184 176.600 -0.011 0.000 0.979 161 E CA 0.564 56.952 56.400 -0.020 0.000 0.814 161 E CB 0.214 29.899 29.700 -0.026 0.000 0.762 161 E HN 0.163 nan 8.360 nan 0.000 0.460 162 Q N 0.304 120.086 119.800 -0.030 0.000 3.075 162 Q HA 0.138 4.478 4.340 0.001 0.000 0.318 162 Q C -2.176 173.812 176.000 -0.020 0.000 0.907 162 Q CA -1.211 54.585 55.803 -0.012 0.000 0.882 162 Q CB 1.438 30.173 28.738 -0.005 0.000 1.386 162 Q HN 0.147 nan 8.270 nan 0.000 0.408 163 P HA -0.056 nan 4.420 nan 0.000 0.241 163 P C 0.462 177.939 177.300 0.294 0.000 1.191 163 P CA 0.559 63.754 63.100 0.158 0.000 0.771 163 P CB 0.454 32.249 31.700 0.158 0.000 0.929 164 K N 0.021 120.500 120.400 0.132 0.000 2.437 164 K HA 0.149 4.469 4.320 0.001 0.000 0.205 164 K C 0.429 176.928 176.600 -0.168 0.000 1.026 164 K CA -0.257 56.083 56.287 0.088 0.000 1.153 164 K CB -0.165 32.411 32.500 0.126 0.000 0.863 164 K HN 0.133 nan 8.250 nan 0.000 0.502 165 N N 0.282 118.877 118.700 -0.176 0.000 2.421 165 N HA 0.071 4.811 4.740 0.001 0.000 0.285 165 N C 0.500 175.866 175.510 -0.241 0.000 1.027 165 N CA -0.121 52.844 53.050 -0.142 0.000 0.918 165 N CB 0.718 39.182 38.487 -0.037 0.000 1.152 165 N HN -0.081 nan 8.380 nan 0.000 0.485 166 Y N 2.241 122.454 120.300 -0.145 0.000 2.242 166 Y HA -0.149 4.401 4.550 0.001 0.000 0.291 166 Y C 2.086 177.954 175.900 -0.054 0.000 1.137 166 Y CA 1.288 59.356 58.100 -0.054 0.000 1.181 166 Y CB 0.273 38.761 38.460 0.047 0.000 0.989 166 Y HN 0.591 nan 8.280 nan 0.000 0.527 167 Q N -0.386 119.415 119.800 0.002 0.000 2.119 167 Q HA -0.138 4.203 4.340 0.001 0.000 0.201 167 Q C 2.537 178.149 176.000 -0.646 0.000 0.972 167 Q CA 1.851 57.469 55.803 -0.307 0.000 0.847 167 Q CB -0.606 27.834 28.738 -0.496 0.000 0.903 167 Q HN 0.541 nan 8.270 nan 0.000 0.433 168 V N -3.210 116.344 119.914 -0.600 0.000 2.427 168 V HA -0.155 3.965 4.120 0.001 0.000 0.248 168 V C 1.570 177.352 176.094 -0.520 0.000 1.051 168 V CA 1.333 63.202 62.300 -0.718 0.000 1.048 168 V CB -0.999 30.494 31.823 -0.551 0.000 0.666 168 V HN 0.353 nan 8.190 nan 0.000 0.456 169 W N 0.233 121.364 121.300 -0.282 0.000 2.381 169 W HA 0.003 4.663 4.660 0.000 0.000 0.301 169 W C 2.701 179.120 176.519 -0.167 0.000 1.205 169 W CA 1.530 58.742 57.345 -0.222 0.000 1.285 169 W CB -0.565 28.813 29.460 -0.136 0.000 1.133 169 W HN 0.416 nan 8.180 nan 0.000 0.521 170 H N -1.418 117.658 119.070 0.010 0.000 2.353 170 H HA -0.216 4.340 4.556 0.001 0.000 0.300 170 H C 2.062 177.304 175.328 -0.142 0.000 1.090 170 H CA 2.440 58.456 56.048 -0.053 0.000 1.327 170 H CB -0.530 29.211 29.762 -0.035 0.000 1.383 170 H HN 0.168 nan 8.280 nan 0.000 0.508 171 H N 0.194 119.019 119.070 -0.408 0.000 2.321 171 H HA -0.077 4.479 4.556 0.000 0.000 0.300 171 H C 2.634 177.731 175.328 -0.386 0.000 1.087 171 H CA 2.041 57.827 56.048 -0.436 0.000 1.319 171 H CB -0.089 29.384 29.762 -0.480 0.000 1.379 171 H HN 0.268 nan 8.280 nan 0.000 0.501 172 R N 0.253 120.575 120.500 -0.296 0.000 2.083 172 R HA -0.172 4.168 4.340 0.001 0.000 0.237 172 R C 2.572 178.766 176.300 -0.178 0.000 1.137 172 R CA 1.801 57.735 56.100 -0.276 0.000 0.951 172 R CB -0.205 29.884 30.300 -0.351 0.000 0.851 172 R HN 0.332 nan 8.270 nan 0.000 0.434 173 R N 0.066 120.473 120.500 -0.155 0.000 2.091 173 R HA -0.114 4.227 4.340 0.001 0.000 0.238 173 R C 2.018 178.080 176.300 -0.396 0.000 1.136 173 R CA 1.790 57.754 56.100 -0.227 0.000 0.959 173 R CB -0.284 29.719 30.300 -0.495 0.000 0.856 173 R HN 0.147 nan 8.270 nan 0.000 0.437 174 V N 1.591 121.125 119.914 -0.634 0.000 2.332 174 V HA -0.275 3.846 4.120 0.001 0.000 0.248 174 V C 2.422 178.009 176.094 -0.844 0.000 1.055 174 V CA 1.891 63.689 62.300 -0.836 0.000 1.038 174 V CB -0.443 30.730 31.823 -1.083 0.000 0.651 174 V HN 0.351 nan 8.190 nan 0.000 0.450 175 L N -0.522 120.316 121.223 -0.641 0.000 2.012 175 L HA -0.167 4.173 4.340 0.001 0.000 0.210 175 L C 2.488 179.318 176.870 -0.067 0.000 1.073 175 L CA 1.289 55.933 54.840 -0.326 0.000 0.748 175 L CB -0.792 41.114 42.059 -0.255 0.000 0.891 175 L HN 0.199 nan 8.230 nan 0.000 0.431 176 V N -0.164 119.757 119.914 0.013 0.000 2.343 176 V HA -0.265 3.855 4.120 0.001 0.000 0.247 176 V C 2.384 178.673 176.094 0.325 0.000 1.051 176 V CA 1.754 64.165 62.300 0.185 0.000 1.036 176 V CB -0.493 31.545 31.823 0.358 0.000 0.654 176 V HN 0.447 nan 8.190 nan 0.000 0.451 177 E N -0.981 119.411 120.200 0.321 0.000 2.077 177 E HA -0.239 4.111 4.350 0.001 0.000 0.193 177 E C 2.119 178.924 176.600 0.341 0.000 0.989 177 E CA 1.666 58.276 56.400 0.349 0.000 0.800 177 E CB -0.180 29.631 29.700 0.186 0.000 0.746 177 E HN 0.647 nan 8.360 nan 0.000 0.452 178 W N 0.580 121.927 121.300 0.077 0.000 2.363 178 W HA -0.056 4.604 4.660 0.000 0.000 0.296 178 W C 1.923 178.455 176.519 0.021 0.000 1.212 178 W CA 0.695 58.055 57.345 0.025 0.000 1.260 178 W CB -0.691 28.750 29.460 -0.032 0.000 1.131 178 W HN 0.110 nan 8.180 nan 0.000 0.530 179 L N 0.153 121.524 121.223 0.246 0.000 2.418 179 L HA 0.050 4.390 4.340 0.001 0.000 0.218 179 L C 0.941 177.894 176.870 0.139 0.000 1.125 179 L CA 0.303 55.212 54.840 0.116 0.000 0.835 179 L CB -0.435 41.627 42.059 0.006 0.000 0.953 179 L HN -0.192 nan 8.230 nan 0.000 0.454 180 R N 0.962 121.597 120.500 0.224 0.000 3.502 180 R HA -0.215 4.125 4.340 0.001 0.000 0.266 180 R C -0.389 175.969 176.300 0.097 0.000 1.077 180 R CA 0.677 56.955 56.100 0.298 0.000 0.718 180 R CB -2.425 28.034 30.300 0.264 0.000 1.120 180 R HN 0.348 nan 8.270 nan 0.000 0.457 181 D N 0.008 120.376 120.400 -0.053 0.000 2.420 181 D HA 0.280 4.920 4.640 0.001 0.000 0.255 181 D C -1.646 174.449 176.300 -0.341 0.000 1.185 181 D CA -2.055 51.849 54.000 -0.160 0.000 0.904 181 D CB 1.201 42.004 40.800 0.004 0.000 1.102 181 D HN -0.029 nan 8.370 nan 0.000 0.534 182 P HA 0.050 nan 4.420 nan 0.000 0.262 182 P C 0.875 177.995 177.300 -0.301 0.000 1.304 182 P CA 0.031 62.747 63.100 -0.640 0.000 0.859 182 P CB 0.252 31.248 31.700 -1.173 0.000 1.310 183 S N -0.099 115.481 115.700 -0.201 0.000 2.442 183 S HA -0.151 4.320 4.470 0.001 0.000 0.236 183 S C 1.763 176.322 174.600 -0.067 0.000 1.007 183 S CA 0.872 59.002 58.200 -0.116 0.000 0.965 183 S CB -0.806 62.348 63.200 -0.078 0.000 0.773 183 S HN 0.237 nan 8.310 nan 0.000 0.504 184 Q N -0.207 119.567 119.800 -0.044 0.000 2.356 184 Q HA 0.176 4.517 4.340 0.001 0.000 0.205 184 Q C 1.541 177.577 176.000 0.060 0.000 0.901 184 Q CA 0.063 55.868 55.803 0.004 0.000 0.938 184 Q CB 0.187 28.925 28.738 0.001 0.000 1.081 184 Q HN 0.487 nan 8.270 nan 0.000 0.517 185 E N 1.230 121.454 120.200 0.040 0.000 2.028 185 E HA -0.134 4.216 4.350 0.001 0.000 0.191 185 E C 2.023 178.697 176.600 0.124 0.000 0.988 185 E CA 0.962 57.449 56.400 0.146 0.000 0.799 185 E CB -0.183 29.576 29.700 0.099 0.000 0.755 185 E HN 0.352 nan 8.360 nan 0.000 0.447 186 L N 0.800 122.016 121.223 -0.011 0.000 2.083 186 L HA -0.169 4.171 4.340 0.001 0.000 0.209 186 L C 2.663 179.464 176.870 -0.114 0.000 1.083 186 L CA 1.382 56.160 54.840 -0.103 0.000 0.752 186 L CB -0.401 41.559 42.059 -0.164 0.000 0.899 186 L HN 0.188 nan 8.230 nan 0.000 0.433 187 E N 0.202 120.377 120.200 -0.041 0.000 2.072 187 E HA -0.250 4.100 4.350 0.001 0.000 0.190 187 E C 2.177 178.789 176.600 0.020 0.000 0.982 187 E CA 1.010 57.394 56.400 -0.027 0.000 0.803 187 E CB -0.092 29.611 29.700 0.005 0.000 0.755 187 E HN 0.360 nan 8.360 nan 0.000 0.453 188 F N 1.509 121.438 119.950 -0.035 0.000 2.102 188 F HA -0.145 4.382 4.527 0.000 0.000 0.298 188 F C 1.886 177.689 175.800 0.006 0.000 1.105 188 F CA 1.534 59.525 58.000 -0.015 0.000 1.239 188 F CB -0.272 38.723 39.000 -0.008 0.000 0.991 188 F HN -0.003 nan 8.300 nan 0.000 0.474 189 I N 0.578 121.068 120.570 -0.134 0.000 2.226 189 I HA -0.302 3.869 4.170 0.001 0.000 0.245 189 I C 2.706 178.641 176.117 -0.302 0.000 1.100 189 I CA 1.257 62.421 61.300 -0.227 0.000 1.374 189 I CB -1.044 36.925 38.000 -0.052 0.000 1.057 189 I HN 0.263 nan 8.210 nan 0.000 0.413 190 A N 0.311 122.984 122.820 -0.245 0.000 1.972 190 A HA -0.300 4.020 4.320 0.001 0.000 0.219 190 A C 1.972 179.482 177.584 -0.124 0.000 1.169 190 A CA 2.323 54.265 52.037 -0.158 0.000 0.635 190 A CB -0.707 18.202 19.000 -0.152 0.000 0.810 190 A HN 0.485 nan 8.150 nan 0.000 0.446 191 D N -0.437 119.852 120.400 -0.184 0.000 2.117 191 D HA -0.125 4.515 4.640 0.001 0.000 0.198 191 D C 1.757 177.936 176.300 -0.201 0.000 0.982 191 D CA 1.150 55.052 54.000 -0.162 0.000 0.828 191 D CB -0.075 40.634 40.800 -0.152 0.000 0.967 191 D HN 0.280 nan 8.370 nan 0.000 0.464 192 I N 0.603 120.969 120.570 -0.340 0.000 2.179 192 I HA -0.204 3.967 4.170 0.001 0.000 0.242 192 I C 2.336 178.363 176.117 -0.149 0.000 1.088 192 I CA 0.947 62.100 61.300 -0.244 0.000 1.357 192 I CB -1.032 36.821 38.000 -0.246 0.000 1.051 192 I HN 0.242 nan 8.210 nan 0.000 0.409 193 L N 0.389 121.496 121.223 -0.192 0.000 2.275 193 L HA -0.184 4.156 4.340 0.001 0.000 0.215 193 L C 2.074 178.907 176.870 -0.062 0.000 1.119 193 L CA 0.905 55.645 54.840 -0.166 0.000 0.790 193 L CB -0.673 41.219 42.059 -0.279 0.000 0.919 193 L HN 0.304 nan 8.230 nan 0.000 0.443 194 N N -0.134 118.535 118.700 -0.052 0.000 2.396 194 N HA -0.166 4.574 4.740 0.001 0.000 0.180 194 N C 1.815 177.316 175.510 -0.014 0.000 1.028 194 N CA 1.014 54.053 53.050 -0.019 0.000 0.893 194 N CB 0.204 38.681 38.487 -0.017 0.000 0.967 194 N HN 0.376 nan 8.380 nan 0.000 0.440 195 Q N -1.497 118.288 119.800 -0.024 0.000 2.259 195 Q HA 0.073 4.413 4.340 0.001 0.000 0.201 195 Q C -0.522 175.484 176.000 0.010 0.000 0.938 195 Q CA 0.638 56.437 55.803 -0.007 0.000 0.872 195 Q CB 0.534 29.264 28.738 -0.013 0.000 0.971 195 Q HN 0.199 nan 8.270 nan 0.000 0.494 196 D N -0.929 119.477 120.400 0.010 0.000 2.375 196 D HA 0.276 4.916 4.640 0.001 0.000 0.241 196 D C -0.502 175.827 176.300 0.048 0.000 1.361 196 D CA -0.305 53.718 54.000 0.039 0.000 0.995 196 D CB 1.270 42.102 40.800 0.052 0.000 1.312 196 D HN 0.052 nan 8.370 nan 0.000 0.576 197 A N 3.741 126.611 122.820 0.083 0.000 2.239 197 A HA -0.002 4.318 4.320 0.001 0.000 0.209 197 A C 1.309 179.096 177.584 0.337 0.000 1.171 197 A CA 0.711 52.836 52.037 0.146 0.000 0.768 197 A CB 0.012 19.092 19.000 0.134 0.000 0.790 197 A HN 0.484 nan 8.150 nan 0.000 0.478 198 K N -0.036 120.521 120.400 0.262 0.000 2.438 198 K HA 0.085 4.405 4.320 0.001 0.000 0.205 198 K C 0.049 176.828 176.600 0.299 0.000 1.033 198 K CA -0.426 56.056 56.287 0.325 0.000 1.089 198 K CB 0.244 32.858 32.500 0.190 0.000 0.857 198 K HN 0.287 nan 8.250 nan 0.000 0.522 199 N N 1.490 120.301 118.700 0.185 0.000 2.417 199 N HA -0.132 4.608 4.740 0.001 0.000 0.272 199 N C 0.455 176.028 175.510 0.104 0.000 1.304 199 N CA 0.494 53.607 53.050 0.104 0.000 0.906 199 N CB 0.243 38.739 38.487 0.015 0.000 1.135 199 N HN 0.196 nan 8.380 nan 0.000 0.483 200 Y N 4.848 125.111 120.300 -0.062 0.000 2.200 200 Y HA -0.191 4.359 4.550 0.001 0.000 0.290 200 Y C 2.079 177.786 175.900 -0.321 0.000 1.137 200 Y CA 1.609 59.623 58.100 -0.144 0.000 1.163 200 Y CB 0.050 38.344 38.460 -0.277 0.000 0.988 200 Y HN 0.706 nan 8.280 nan 0.000 0.518 201 H N -1.128 117.801 119.070 -0.235 0.000 2.387 201 H HA -0.110 4.446 4.556 0.000 0.000 0.299 201 H C 2.309 176.969 175.328 -1.115 0.000 1.090 201 H CA 1.210 56.837 56.048 -0.702 0.000 1.332 201 H CB -0.584 28.525 29.762 -1.088 0.000 1.386 201 H HN 0.491 nan 8.280 nan 0.000 0.516 202 A N 0.806 123.078 122.820 -0.913 0.000 1.898 202 A HA -0.153 4.168 4.320 0.001 0.000 0.216 202 A C 2.277 179.552 177.584 -0.515 0.000 1.181 202 A CA 1.069 52.558 52.037 -0.912 0.000 0.620 202 A CB -1.127 17.549 19.000 -0.541 0.000 0.819 202 A HN 0.421 nan 8.150 nan 0.000 0.442 203 W N -0.253 120.848 121.300 -0.332 0.000 2.358 203 W HA -0.164 4.496 4.660 0.000 0.000 0.303 203 W C 2.663 178.990 176.519 -0.320 0.000 1.208 203 W CA 1.464 58.635 57.345 -0.291 0.000 1.274 203 W CB -0.141 29.117 29.460 -0.335 0.000 1.138 203 W HN 0.496 nan 8.180 nan 0.000 0.515 204 Q N -0.488 119.220 119.800 -0.153 0.000 2.079 204 Q HA -0.289 4.051 4.340 0.001 0.000 0.200 204 Q C 2.096 178.105 176.000 0.015 0.000 0.974 204 Q CA 2.001 57.730 55.803 -0.123 0.000 0.840 204 Q CB -0.385 28.282 28.738 -0.117 0.000 0.898 204 Q HN 0.387 nan 8.270 nan 0.000 0.430 205 H N 0.072 119.083 119.070 -0.099 0.000 2.387 205 H HA -0.057 4.499 4.556 0.000 0.000 0.299 205 H C 2.094 177.534 175.328 0.186 0.000 1.090 205 H CA 1.947 58.064 56.048 0.115 0.000 1.332 205 H CB 0.120 29.947 29.762 0.109 0.000 1.386 205 H HN 0.122 nan 8.280 nan 0.000 0.516 206 R N 0.042 120.572 120.500 0.051 0.000 2.081 206 R HA -0.145 4.196 4.340 0.001 0.000 0.235 206 R C 2.324 178.597 176.300 -0.046 0.000 1.131 206 R CA 1.867 57.959 56.100 -0.013 0.000 0.960 206 R CB -0.012 30.263 30.300 -0.042 0.000 0.856 206 R HN 0.520 nan 8.270 nan 0.000 0.436 207 Q N -0.960 118.781 119.800 -0.099 0.000 2.084 207 Q HA -0.241 4.099 4.340 0.001 0.000 0.202 207 Q C 1.768 177.771 176.000 0.006 0.000 0.978 207 Q CA 1.827 57.475 55.803 -0.258 0.000 0.844 207 Q CB -0.302 28.046 28.738 -0.651 0.000 0.898 207 Q HN 0.476 nan 8.270 nan 0.000 0.426 208 W N 0.931 122.167 121.300 -0.106 0.000 2.355 208 W HA -0.212 4.448 4.660 0.001 0.000 0.309 208 W C 1.870 178.353 176.519 -0.060 0.000 1.206 208 W CA 1.412 58.722 57.345 -0.057 0.000 1.284 208 W CB -0.467 28.954 29.460 -0.066 0.000 1.145 208 W HN -0.171 nan 8.180 nan 0.000 0.502 209 V N 1.441 121.148 119.914 -0.345 0.000 2.295 209 V HA -0.336 3.785 4.120 0.001 0.000 0.246 209 V C 2.302 178.179 176.094 -0.361 0.000 1.049 209 V CA 2.250 64.251 62.300 -0.498 0.000 1.024 209 V CB -0.955 30.717 31.823 -0.251 0.000 0.648 209 V HN 0.240 nan 8.190 nan 0.000 0.447 210 I N -0.425 119.947 120.570 -0.331 0.000 2.179 210 I HA -0.319 3.852 4.170 0.001 0.000 0.242 210 I C 2.651 178.323 176.117 -0.741 0.000 1.088 210 I CA 1.950 62.933 61.300 -0.529 0.000 1.357 210 I CB -0.302 37.379 38.000 -0.533 0.000 1.051 210 I HN 0.357 nan 8.210 nan 0.000 0.409 211 Q N 0.681 120.204 119.800 -0.461 0.000 2.079 211 Q HA -0.269 4.072 4.340 0.001 0.000 0.200 211 Q C 2.076 177.929 176.000 -0.245 0.000 0.974 211 Q CA 1.721 57.402 55.803 -0.203 0.000 0.840 211 Q CB 0.060 28.886 28.738 0.146 0.000 0.898 211 Q HN 0.309 nan 8.270 nan 0.000 0.430 212 E N -0.554 119.344 120.200 -0.502 0.000 2.106 212 E HA -0.129 4.221 4.350 0.001 0.000 0.192 212 E C 0.589 176.724 176.600 -0.775 0.000 0.984 212 E CA 1.281 57.250 56.400 -0.718 0.000 0.806 212 E CB -0.031 28.898 29.700 -1.285 0.000 0.750 212 E HN 0.455 nan 8.360 nan 0.000 0.458 213 F N 0.289 120.009 119.950 -0.384 0.000 2.653 213 F HA 0.373 4.900 4.527 0.001 0.000 0.304 213 F C -0.024 175.650 175.800 -0.211 0.000 1.092 213 F CA -0.294 57.547 58.000 -0.265 0.000 1.279 213 F CB 0.349 39.177 39.000 -0.287 0.000 1.044 213 F HN -0.216 nan 8.300 nan 0.000 0.564 214 K N 1.237 121.554 120.400 -0.138 0.000 3.244 214 K HA -0.195 4.126 4.320 0.001 0.000 0.270 214 K C -0.427 176.075 176.600 -0.163 0.000 1.016 214 K CA 0.242 56.471 56.287 -0.097 0.000 0.754 214 K CB -1.945 30.619 32.500 0.107 0.000 1.326 214 K HN 0.356 nan 8.250 nan 0.000 0.465 215 L N -0.022 120.965 121.223 -0.393 0.000 2.923 215 L HA 0.170 4.510 4.340 0.001 0.000 0.231 215 L C 1.002 177.716 176.870 -0.261 0.000 1.300 215 L CA -0.463 54.231 54.840 -0.243 0.000 1.184 215 L CB -0.324 41.616 42.059 -0.198 0.000 1.511 215 L HN 0.329 nan 8.230 nan 0.000 0.448 216 W N -0.706 120.588 121.300 -0.010 0.000 2.658 216 W HA -0.018 4.642 4.660 0.000 0.000 0.263 216 W C 1.812 178.321 176.519 -0.017 0.000 1.274 216 W CA -0.166 57.168 57.345 -0.019 0.000 1.343 216 W CB 0.078 29.502 29.460 -0.060 0.000 1.106 216 W HN 0.324 nan 8.180 nan 0.000 0.615 217 D N 0.287 120.794 120.400 0.179 0.000 2.190 217 D HA -0.177 4.464 4.640 0.001 0.000 0.200 217 D C 1.329 177.675 176.300 0.078 0.000 0.992 217 D CA 1.288 55.352 54.000 0.107 0.000 0.854 217 D CB -0.375 40.463 40.800 0.064 0.000 0.936 217 D HN 0.242 nan 8.370 nan 0.000 0.462 218 N N -0.097 118.644 118.700 0.069 0.000 2.187 218 N HA -0.021 4.719 4.740 0.001 0.000 0.212 218 N C 1.174 176.744 175.510 0.100 0.000 1.152 218 N CA 0.021 53.108 53.050 0.062 0.000 0.872 218 N CB 1.050 39.556 38.487 0.032 0.000 1.025 218 N HN 0.113 nan 8.380 nan 0.000 0.514 219 E N 1.015 121.295 120.200 0.132 0.000 2.107 219 E HA -0.005 4.345 4.350 0.001 0.000 0.191 219 E C 1.717 178.436 176.600 0.199 0.000 0.982 219 E CA 0.486 57.005 56.400 0.199 0.000 0.809 219 E CB -0.030 29.813 29.700 0.238 0.000 0.756 219 E HN 0.078 nan 8.360 nan 0.000 0.459 220 L N 1.077 122.370 121.223 0.117 0.000 2.083 220 L HA -0.151 4.189 4.340 0.001 0.000 0.209 220 L C 2.344 179.220 176.870 0.010 0.000 1.083 220 L CA 2.027 56.886 54.840 0.032 0.000 0.752 220 L CB -0.721 41.321 42.059 -0.029 0.000 0.899 220 L HN 0.293 nan 8.230 nan 0.000 0.433 221 Q N -2.021 117.806 119.800 0.044 0.000 2.124 221 Q HA -0.292 4.048 4.340 0.001 0.000 0.202 221 Q C 2.260 178.308 176.000 0.080 0.000 0.977 221 Q CA 1.979 57.806 55.803 0.039 0.000 0.850 221 Q CB -0.400 28.368 28.738 0.050 0.000 0.901 221 Q HN 0.615 nan 8.270 nan 0.000 0.429 222 Y N 0.382 120.689 120.300 0.011 0.000 2.163 222 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 222 Y C 2.036 177.956 175.900 0.034 0.000 1.136 222 Y CA 1.422 59.539 58.100 0.029 0.000 1.147 222 Y CB -0.410 38.082 38.460 0.054 0.000 0.987 222 Y HN -0.050 nan 8.280 nan 0.000 0.509 223 V N 0.717 120.638 119.914 0.012 0.000 2.282 223 V HA -0.360 3.760 4.120 0.001 0.000 0.249 223 V C 2.106 178.070 176.094 -0.216 0.000 1.057 223 V CA 2.350 64.576 62.300 -0.124 0.000 1.032 223 V CB -0.706 31.063 31.823 -0.090 0.000 0.645 223 V HN 0.399 nan 8.190 nan 0.000 0.447 224 D N -0.792 119.509 120.400 -0.166 0.000 2.123 224 D HA -0.196 4.445 4.640 0.001 0.000 0.196 224 D C 2.191 178.416 176.300 -0.126 0.000 0.992 224 D CA 1.453 55.363 54.000 -0.149 0.000 0.833 224 D CB -0.253 40.481 40.800 -0.110 0.000 0.954 224 D HN 0.435 nan 8.370 nan 0.000 0.455 225 Q N 0.551 120.273 119.800 -0.131 0.000 2.050 225 Q HA -0.047 4.294 4.340 0.001 0.000 0.202 225 Q C 2.201 178.102 176.000 -0.165 0.000 0.980 225 Q CA 1.097 56.826 55.803 -0.123 0.000 0.840 225 Q CB -0.438 28.238 28.738 -0.103 0.000 0.898 225 Q HN 0.303 nan 8.270 nan 0.000 0.424 226 L N -0.399 120.666 121.223 -0.263 0.000 2.141 226 L HA -0.107 4.234 4.340 0.001 0.000 0.209 226 L C 2.292 179.065 176.870 -0.162 0.000 1.094 226 L CA 0.693 55.401 54.840 -0.220 0.000 0.763 226 L CB -0.424 41.479 42.059 -0.260 0.000 0.908 226 L HN 0.273 nan 8.230 nan 0.000 0.437 227 L N 0.021 121.118 121.223 -0.209 0.000 2.141 227 L HA -0.214 4.127 4.340 0.001 0.000 0.209 227 L C 2.716 179.521 176.870 -0.108 0.000 1.094 227 L CA 1.139 55.851 54.840 -0.213 0.000 0.763 227 L CB -0.450 41.405 42.059 -0.339 0.000 0.908 227 L HN 0.292 nan 8.230 nan 0.000 0.437 228 K N 0.663 121.012 120.400 -0.086 0.000 2.097 228 K HA -0.207 4.113 4.320 0.001 0.000 0.206 228 K C 1.815 178.393 176.600 -0.038 0.000 1.049 228 K CA 1.510 57.768 56.287 -0.049 0.000 0.933 228 K CB 0.080 32.556 32.500 -0.039 0.000 0.717 228 K HN 0.356 nan 8.250 nan 0.000 0.442 229 E N -0.122 120.051 120.200 -0.046 0.000 2.072 229 E HA -0.129 4.221 4.350 0.001 0.000 0.191 229 E C 0.008 176.602 176.600 -0.010 0.000 0.985 229 E CA 0.898 57.281 56.400 -0.027 0.000 0.801 229 E CB 0.203 29.883 29.700 -0.034 0.000 0.750 229 E HN 0.173 nan 8.360 nan 0.000 0.452 230 D N -0.545 119.848 120.400 -0.013 0.000 2.319 230 D HA 0.004 4.644 4.640 0.001 0.000 0.237 230 D C -0.132 176.186 176.300 0.029 0.000 1.353 230 D CA -0.176 53.834 54.000 0.017 0.000 0.992 230 D CB 1.424 42.243 40.800 0.032 0.000 1.368 230 D HN -0.097 nan 8.370 nan 0.000 0.564 231 V N 4.550 124.495 119.914 0.052 0.000 3.078 231 V HA -0.018 4.102 4.120 0.001 0.000 0.265 231 V C 1.612 177.881 176.094 0.292 0.000 1.122 231 V CA 1.409 63.784 62.300 0.125 0.000 1.141 231 V CB -0.320 31.569 31.823 0.110 0.000 0.735 231 V HN 0.397 nan 8.190 nan 0.000 0.498 232 R N 0.588 121.194 120.500 0.177 0.000 2.334 232 R HA 0.121 4.462 4.340 0.001 0.000 0.220 232 R C 0.657 177.061 176.300 0.173 0.000 0.917 232 R CA -0.110 56.089 56.100 0.164 0.000 1.073 232 R CB -0.226 30.129 30.300 0.092 0.000 1.056 232 R HN 0.347 nan 8.270 nan 0.000 0.506 233 N N 1.538 120.342 118.700 0.174 0.000 2.448 233 N HA -0.046 4.694 4.740 0.001 0.000 0.250 233 N C 0.351 175.962 175.510 0.168 0.000 1.136 233 N CA 0.139 53.263 53.050 0.122 0.000 0.953 233 N CB 0.565 39.090 38.487 0.064 0.000 1.251 233 N HN 0.011 nan 8.380 nan 0.000 0.502 234 N N 1.688 120.475 118.700 0.145 0.000 2.223 234 N HA -0.099 4.642 4.740 0.001 0.000 0.185 234 N C 1.084 176.597 175.510 0.005 0.000 1.016 234 N CA 1.204 54.338 53.050 0.141 0.000 0.863 234 N CB 0.235 38.761 38.487 0.065 0.000 0.983 234 N HN 0.377 nan 8.380 nan 0.000 0.429 235 S N -1.019 114.596 115.700 -0.142 0.000 2.400 235 S HA -0.079 4.391 4.470 0.001 0.000 0.232 235 S C 1.884 176.028 174.600 -0.760 0.000 1.025 235 S CA 0.976 58.869 58.200 -0.513 0.000 0.993 235 S CB -0.149 62.653 63.200 -0.663 0.000 0.808 235 S HN 0.193 nan 8.310 nan 0.000 0.478 236 V N -0.420 119.211 119.914 -0.471 0.000 2.488 236 V HA -0.070 4.050 4.120 0.001 0.000 0.246 236 V C 1.804 177.684 176.094 -0.357 0.000 1.046 236 V CA 1.027 63.039 62.300 -0.479 0.000 1.053 236 V CB -0.767 30.869 31.823 -0.313 0.000 0.679 236 V HN 0.562 nan 8.190 nan 0.000 0.458 237 W N 0.750 121.917 121.300 -0.222 0.000 2.358 237 W HA -0.183 4.477 4.660 0.001 0.000 0.303 237 W C 2.507 178.976 176.519 -0.084 0.000 1.208 237 W CA 1.728 58.955 57.345 -0.198 0.000 1.274 237 W CB -0.583 28.789 29.460 -0.146 0.000 1.138 237 W HN 0.297 nan 8.180 nan 0.000 0.515 238 N N 0.301 119.062 118.700 0.101 0.000 2.166 238 N HA -0.248 4.492 4.740 0.001 0.000 0.186 238 N C 1.708 177.277 175.510 0.099 0.000 1.019 238 N CA 1.752 54.855 53.050 0.087 0.000 0.856 238 N CB -0.333 38.112 38.487 -0.069 0.000 0.993 238 N HN 0.068 nan 8.380 nan 0.000 0.426 239 Q N 0.521 120.252 119.800 -0.115 0.000 2.167 239 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 239 Q C 2.070 178.193 176.000 0.205 0.000 0.970 239 Q CA 1.190 57.004 55.803 0.019 0.000 0.855 239 Q CB -0.173 28.454 28.738 -0.183 0.000 0.911 239 Q HN 0.343 nan 8.270 nan 0.000 0.438 240 R N -1.243 119.305 120.500 0.079 0.000 2.083 240 R HA -0.222 4.118 4.340 0.001 0.000 0.237 240 R C 2.042 178.520 176.300 0.296 0.000 1.137 240 R CA 1.730 57.875 56.100 0.074 0.000 0.951 240 R CB -0.540 29.655 30.300 -0.174 0.000 0.851 240 R HN 0.435 nan 8.270 nan 0.000 0.434 241 Y N 0.137 120.677 120.300 0.400 0.000 2.181 241 Y HA -0.282 4.268 4.550 0.001 0.000 0.288 241 Y C 1.952 178.081 175.900 0.381 0.000 1.146 241 Y CA 2.040 60.449 58.100 0.515 0.000 1.164 241 Y CB -0.428 38.307 38.460 0.459 0.000 0.982 241 Y HN 0.168 nan 8.280 nan 0.000 0.515 242 F N -0.242 119.939 119.950 0.385 0.000 2.095 242 F HA -0.262 4.265 4.527 0.000 0.000 0.298 242 F C 2.074 178.011 175.800 0.228 0.000 1.104 242 F CA 2.030 60.216 58.000 0.310 0.000 1.232 242 F CB -0.918 38.245 39.000 0.272 0.000 0.987 242 F HN -0.108 nan 8.300 nan 0.000 0.475 243 V N 0.875 120.891 119.914 0.170 0.000 2.307 243 V HA -0.302 3.818 4.120 0.001 0.000 0.245 243 V C 2.457 178.404 176.094 -0.244 0.000 1.045 243 V CA 2.237 64.557 62.300 0.034 0.000 1.024 243 V CB -0.623 31.310 31.823 0.183 0.000 0.651 243 V HN 0.394 nan 8.190 nan 0.000 0.449 244 I N 0.962 121.391 120.570 -0.235 0.000 2.202 244 I HA -0.203 3.967 4.170 0.001 0.000 0.242 244 I C 2.709 178.479 176.117 -0.578 0.000 1.091 244 I CA 1.710 62.734 61.300 -0.460 0.000 1.368 244 I CB -0.510 37.126 38.000 -0.606 0.000 1.058 244 I HN 0.469 nan 8.210 nan 0.000 0.410 245 S N 0.600 116.007 115.700 -0.488 0.000 2.400 245 S HA -0.192 4.279 4.470 0.001 0.000 0.232 245 S C 1.522 175.906 174.600 -0.359 0.000 1.025 245 S CA 1.734 59.723 58.200 -0.351 0.000 0.993 245 S CB -0.756 62.312 63.200 -0.221 0.000 0.808 245 S HN 0.482 nan 8.310 nan 0.000 0.478 246 N N 0.813 119.194 118.700 -0.532 0.000 2.353 246 N HA 0.128 4.869 4.740 0.001 0.000 0.185 246 N C 1.411 176.358 175.510 -0.939 0.000 1.098 246 N CA 0.934 53.530 53.050 -0.756 0.000 0.872 246 N CB 0.406 38.209 38.487 -1.139 0.000 0.970 246 N HN 0.764 nan 8.380 nan 0.000 0.467 247 T N -3.477 110.630 114.554 -0.745 0.000 3.556 247 T HA 0.003 4.353 4.350 0.001 0.000 0.204 247 T C 2.055 176.516 174.700 -0.399 0.000 0.896 247 T CA 0.864 62.596 62.100 -0.613 0.000 1.380 247 T CB -0.927 67.640 68.868 -0.500 0.000 1.584 247 T HN 0.045 nan 8.240 nan 0.000 0.411 248 T N -0.543 113.802 114.554 -0.348 0.000 2.985 248 T HA 0.428 4.778 4.350 0.001 0.000 0.266 248 T C 1.463 176.001 174.700 -0.270 0.000 1.076 248 T CA 0.675 62.611 62.100 -0.274 0.000 1.135 248 T CB -1.232 67.484 68.868 -0.254 0.000 0.890 248 T HN 1.530 nan 8.240 nan 0.000 0.480 249 G N 0.459 109.048 108.800 -0.351 0.000 2.829 249 G HA2 -0.183 3.778 3.960 0.001 0.000 0.628 249 G HA3 -0.183 3.778 3.960 0.001 0.000 0.628 249 G C -0.233 174.453 174.900 -0.358 0.000 1.412 249 G CA -0.149 44.779 45.100 -0.287 0.000 0.864 249 G HN 0.379 nan 8.290 nan 0.000 0.544 250 Y N 0.307 120.532 120.300 -0.125 0.000 2.467 250 Y HA 0.208 4.758 4.550 0.001 0.000 0.250 250 Y C 2.391 178.270 175.900 -0.034 0.000 1.155 250 Y CA 0.238 58.287 58.100 -0.085 0.000 1.249 250 Y CB 0.480 38.887 38.460 -0.088 0.000 1.146 250 Y HN 0.437 nan 8.280 nan 0.000 0.524 251 N N 0.042 118.788 118.700 0.077 0.000 2.354 251 N HA -0.112 4.629 4.740 0.001 0.000 0.179 251 N C 0.175 175.704 175.510 0.033 0.000 1.021 251 N CA 0.760 53.845 53.050 0.059 0.000 0.887 251 N CB -0.139 38.367 38.487 0.032 0.000 0.974 251 N HN 0.248 nan 8.380 nan 0.000 0.437 252 D N 1.261 121.659 120.400 -0.003 0.000 2.389 252 D HA 0.006 4.647 4.640 0.001 0.000 0.263 252 D C 0.925 177.234 176.300 0.014 0.000 1.255 252 D CA 0.096 54.088 54.000 -0.013 0.000 0.914 252 D CB 0.562 41.330 40.800 -0.054 0.000 1.116 252 D HN 0.089 nan 8.370 nan 0.000 0.502 253 R N 3.063 123.580 120.500 0.028 0.000 2.148 253 R HA -0.099 4.242 4.340 0.001 0.000 0.227 253 R C 1.884 178.208 176.300 0.040 0.000 1.103 253 R CA 1.161 57.292 56.100 0.051 0.000 0.983 253 R CB -0.040 30.292 30.300 0.053 0.000 0.874 253 R HN 0.485 nan 8.270 nan 0.000 0.451 254 A N 0.712 123.542 122.820 0.016 0.000 1.930 254 A HA -0.081 4.239 4.320 0.001 0.000 0.217 254 A C 2.313 179.898 177.584 0.002 0.000 1.175 254 A CA 1.095 53.137 52.037 0.008 0.000 0.627 254 A CB -0.318 18.678 19.000 -0.006 0.000 0.815 254 A HN 0.093 nan 8.150 nan 0.000 0.443 255 V N -0.352 119.552 119.914 -0.018 0.000 2.358 255 V HA -0.203 3.918 4.120 0.001 0.000 0.246 255 V C 2.474 178.578 176.094 0.016 0.000 1.047 255 V CA 1.853 64.127 62.300 -0.044 0.000 1.035 255 V CB -0.709 31.040 31.823 -0.125 0.000 0.658 255 V HN 0.584 nan 8.190 nan 0.000 0.452 256 L N 0.574 121.836 121.223 0.065 0.000 2.046 256 L HA -0.167 4.174 4.340 0.001 0.000 0.208 256 L C 2.438 179.361 176.870 0.089 0.000 1.077 256 L CA 2.388 57.306 54.840 0.130 0.000 0.747 256 L CB -0.655 41.487 42.059 0.140 0.000 0.896 256 L HN 0.426 nan 8.230 nan 0.000 0.432 257 E N -0.077 120.163 120.200 0.067 0.000 2.077 257 E HA -0.272 4.078 4.350 0.001 0.000 0.193 257 E C 2.439 179.076 176.600 0.061 0.000 0.989 257 E CA 1.566 58.000 56.400 0.056 0.000 0.800 257 E CB -0.362 29.367 29.700 0.049 0.000 0.746 257 E HN 0.440 nan 8.360 nan 0.000 0.452 258 R N 0.073 120.607 120.500 0.056 0.000 2.091 258 R HA -0.171 4.169 4.340 0.001 0.000 0.238 258 R C 1.886 178.258 176.300 0.120 0.000 1.136 258 R CA 1.725 57.863 56.100 0.062 0.000 0.959 258 R CB -0.130 30.182 30.300 0.019 0.000 0.856 258 R HN 0.167 nan 8.270 nan 0.000 0.437 259 E N 0.057 120.342 120.200 0.142 0.000 2.072 259 E HA -0.111 4.239 4.350 0.001 0.000 0.191 259 E C 2.117 178.885 176.600 0.280 0.000 0.985 259 E CA 1.042 57.602 56.400 0.266 0.000 0.801 259 E CB -0.230 29.678 29.700 0.347 0.000 0.750 259 E HN 0.195 nan 8.360 nan 0.000 0.452 260 V N 1.948 121.946 119.914 0.141 0.000 2.343 260 V HA -0.250 3.870 4.120 0.001 0.000 0.247 260 V C 2.509 178.636 176.094 0.055 0.000 1.051 260 V CA 1.561 63.894 62.300 0.055 0.000 1.036 260 V CB -0.439 31.366 31.823 -0.031 0.000 0.654 260 V HN 0.215 nan 8.190 nan 0.000 0.451 261 Q N -0.911 118.933 119.800 0.073 0.000 2.050 261 Q HA -0.243 4.097 4.340 0.001 0.000 0.202 261 Q C 2.160 178.210 176.000 0.083 0.000 0.980 261 Q CA 2.270 58.104 55.803 0.053 0.000 0.840 261 Q CB -0.555 28.218 28.738 0.060 0.000 0.898 261 Q HN 0.803 nan 8.270 nan 0.000 0.424 262 Y N 1.568 121.889 120.300 0.034 0.000 2.165 262 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 262 Y C 2.260 178.205 175.900 0.074 0.000 1.155 262 Y CA 2.091 60.219 58.100 0.046 0.000 1.164 262 Y CB -0.291 38.207 38.460 0.064 0.000 0.978 262 Y HN 0.063 nan 8.280 nan 0.000 0.513 263 T N 1.180 115.865 114.554 0.218 0.000 2.777 263 T HA -0.149 4.201 4.350 0.001 0.000 0.266 263 T C 2.012 176.610 174.700 -0.171 0.000 1.040 263 T CA 1.621 63.791 62.100 0.115 0.000 1.141 263 T CB -0.521 68.497 68.868 0.251 0.000 0.868 263 T HN 0.309 nan 8.240 nan 0.000 0.444 264 L N 0.828 121.942 121.223 -0.182 0.000 2.079 264 L HA -0.118 4.222 4.340 0.001 0.000 0.210 264 L C 2.809 179.526 176.870 -0.255 0.000 1.081 264 L CA 1.223 55.896 54.840 -0.278 0.000 0.752 264 L CB -0.446 41.486 42.059 -0.212 0.000 0.896 264 L HN 0.217 nan 8.230 nan 0.000 0.433 265 E N 0.113 120.193 120.200 -0.200 0.000 2.077 265 E HA -0.226 4.124 4.350 0.001 0.000 0.193 265 E C 2.174 178.634 176.600 -0.234 0.000 0.989 265 E CA 1.459 57.740 56.400 -0.198 0.000 0.800 265 E CB -0.018 29.575 29.700 -0.178 0.000 0.746 265 E HN 0.201 nan 8.360 nan 0.000 0.452 266 M N -0.169 119.260 119.600 -0.285 0.000 2.175 266 M HA -0.038 4.442 4.480 0.001 0.000 0.264 266 M C 2.358 178.525 176.300 -0.222 0.000 1.063 266 M CA 1.084 56.250 55.300 -0.224 0.000 1.119 266 M CB -0.741 31.786 32.600 -0.122 0.000 1.377 266 M HN 0.198 nan 8.290 nan 0.000 0.415 267 I N 0.028 120.392 120.570 -0.344 0.000 2.226 267 I HA -0.314 3.856 4.170 0.001 0.000 0.245 267 I C 2.325 178.275 176.117 -0.279 0.000 1.100 267 I CA 1.224 62.254 61.300 -0.450 0.000 1.374 267 I CB -0.334 37.170 38.000 -0.827 0.000 1.057 267 I HN 0.309 nan 8.210 nan 0.000 0.413 268 K N 0.657 120.905 120.400 -0.254 0.000 2.057 268 K HA -0.144 4.176 4.320 0.001 0.000 0.207 268 K C 2.078 178.614 176.600 -0.106 0.000 1.049 268 K CA 1.278 57.451 56.287 -0.190 0.000 0.931 268 K CB -0.177 32.217 32.500 -0.176 0.000 0.714 268 K HN 0.304 nan 8.250 nan 0.000 0.440 269 L N 0.358 121.521 121.223 -0.099 0.000 2.093 269 L HA -0.079 4.261 4.340 0.001 0.000 0.208 269 L C 0.636 177.500 176.870 -0.010 0.000 1.085 269 L CA 0.667 55.478 54.840 -0.049 0.000 0.755 269 L CB 0.175 42.198 42.059 -0.060 0.000 0.904 269 L HN -0.084 nan 8.230 nan 0.000 0.435 270 V N -0.035 119.866 119.914 -0.022 0.000 2.467 270 V HA 0.176 4.297 4.120 0.001 0.000 0.260 270 V C -1.792 174.325 176.094 0.038 0.000 0.963 270 V CA -0.684 61.636 62.300 0.033 0.000 0.856 270 V CB 1.065 32.906 31.823 0.029 0.000 1.087 270 V HN -0.010 nan 8.190 nan 0.000 0.467 271 P HA -0.055 nan 4.420 nan 0.000 0.226 271 P C 0.710 178.079 177.300 0.115 0.000 1.153 271 P CA 1.157 64.308 63.100 0.085 0.000 0.777 271 P CB 0.209 31.957 31.700 0.080 0.000 0.794 272 H N -1.756 117.446 119.070 0.219 0.000 2.517 272 H HA 0.144 4.700 4.556 0.000 0.000 0.282 272 H C 0.536 175.846 175.328 -0.031 0.000 1.023 272 H CA -0.297 55.883 56.048 0.220 0.000 1.169 272 H CB -0.621 29.299 29.762 0.262 0.000 1.454 272 H HN 0.004 nan 8.280 nan 0.000 0.556 273 N N 1.522 120.239 118.700 0.027 0.000 2.399 273 N HA -0.069 4.672 4.740 0.001 0.000 0.259 273 N C 1.143 176.533 175.510 -0.201 0.000 1.160 273 N CA 0.136 53.142 53.050 -0.072 0.000 0.946 273 N CB 0.622 39.085 38.487 -0.040 0.000 1.156 273 N HN 0.392 nan 8.380 nan 0.000 0.489 274 E N 2.135 122.134 120.200 -0.335 0.000 2.153 274 E HA -0.162 4.188 4.350 0.001 0.000 0.194 274 E C 0.884 177.363 176.600 -0.200 0.000 0.988 274 E CA 0.897 57.075 56.400 -0.370 0.000 0.811 274 E CB 0.212 29.755 29.700 -0.262 0.000 0.746 274 E HN 0.637 nan 8.360 nan 0.000 0.466 275 S N 0.203 115.747 115.700 -0.259 0.000 2.368 275 S HA -0.166 4.304 4.470 0.001 0.000 0.225 275 S C 1.971 176.076 174.600 -0.825 0.000 1.030 275 S CA 1.017 58.955 58.200 -0.438 0.000 0.999 275 S CB -0.191 62.757 63.200 -0.420 0.000 0.844 275 S HN 0.489 nan 8.310 nan 0.000 0.459 276 A N 0.397 122.674 122.820 -0.906 0.000 1.898 276 A HA -0.090 4.230 4.320 0.001 0.000 0.216 276 A C 1.823 179.071 177.584 -0.561 0.000 1.181 276 A CA 1.151 52.532 52.037 -1.093 0.000 0.620 276 A CB -1.049 17.500 19.000 -0.753 0.000 0.819 276 A HN 0.663 nan 8.150 nan 0.000 0.442 277 W N 0.565 121.659 121.300 -0.343 0.000 2.338 277 W HA -0.181 4.479 4.660 0.001 0.000 0.304 277 W C 2.137 178.638 176.519 -0.030 0.000 1.212 277 W CA 1.249 58.508 57.345 -0.143 0.000 1.264 277 W CB -0.304 29.102 29.460 -0.089 0.000 1.142 277 W HN 0.329 nan 8.180 nan 0.000 0.512 278 N N -0.946 117.825 118.700 0.117 0.000 2.188 278 N HA -0.220 4.520 4.740 0.001 0.000 0.184 278 N C 1.357 176.896 175.510 0.049 0.000 1.018 278 N CA 1.415 54.510 53.050 0.075 0.000 0.858 278 N CB -1.094 37.395 38.487 0.004 0.000 0.989 278 N HN 0.245 nan 8.380 nan 0.000 0.426 279 Y N 1.146 121.343 120.300 -0.173 0.000 2.200 279 Y HA -0.068 4.482 4.550 0.001 0.000 0.290 279 Y C 2.181 178.074 175.900 -0.011 0.000 1.137 279 Y CA 0.787 58.834 58.100 -0.087 0.000 1.163 279 Y CB -0.441 37.932 38.460 -0.144 0.000 0.988 279 Y HN -0.035 nan 8.280 nan 0.000 0.518 280 L N 1.211 122.434 121.223 0.001 0.000 2.012 280 L HA -0.224 4.116 4.340 0.001 0.000 0.210 280 L C 2.453 179.379 176.870 0.093 0.000 1.073 280 L CA 2.401 57.231 54.840 -0.015 0.000 0.748 280 L CB -0.943 41.077 42.059 -0.066 0.000 0.891 280 L HN 0.270 nan 8.230 nan 0.000 0.431 281 K N -1.066 119.495 120.400 0.269 0.000 2.057 281 K HA -0.105 4.215 4.320 0.001 0.000 0.207 281 K C 2.011 178.577 176.600 -0.058 0.000 1.049 281 K CA 1.335 57.695 56.287 0.121 0.000 0.931 281 K CB -0.658 31.854 32.500 0.020 0.000 0.714 281 K HN 0.466 nan 8.250 nan 0.000 0.440 282 G N 1.885 110.619 108.800 -0.110 0.000 2.440 282 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 282 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 282 G C 1.463 176.212 174.900 -0.252 0.000 1.154 282 G CA 1.199 46.182 45.100 -0.195 0.000 0.767 282 G HN 0.557 nan 8.290 nan 0.000 0.552 283 I N -2.399 117.948 120.570 -0.371 0.000 3.428 283 I HA 0.311 4.481 4.170 0.001 0.000 0.286 283 I C 1.836 177.774 176.117 -0.297 0.000 1.287 283 I CA 0.525 61.541 61.300 -0.473 0.000 1.396 283 I CB 0.003 37.573 38.000 -0.716 0.000 1.062 283 I HN 0.077 nan 8.210 nan 0.000 0.471 284 L N 0.872 121.973 121.223 -0.203 0.000 2.575 284 L HA 0.094 4.434 4.340 0.001 0.000 0.228 284 L C 2.692 179.581 176.870 0.031 0.000 1.075 284 L CA 0.276 55.030 54.840 -0.144 0.000 0.867 284 L CB -0.286 41.626 42.059 -0.245 0.000 1.097 284 L HN 0.311 nan 8.230 nan 0.000 0.485 285 Q N 0.127 119.913 119.800 -0.023 0.000 2.170 285 Q HA -0.208 4.132 4.340 0.001 0.000 0.203 285 Q C 0.868 176.885 176.000 0.027 0.000 0.976 285 Q CA 1.691 57.491 55.803 -0.005 0.000 0.858 285 Q CB -0.208 28.499 28.738 -0.052 0.000 0.907 285 Q HN 0.368 nan 8.270 nan 0.000 0.433 286 D N 0.607 121.023 120.400 0.026 0.000 2.149 286 D HA -0.055 4.585 4.640 0.001 0.000 0.201 286 D C 1.992 178.328 176.300 0.060 0.000 0.972 286 D CA 0.634 54.656 54.000 0.037 0.000 0.835 286 D CB -0.007 40.813 40.800 0.033 0.000 0.966 286 D HN 0.201 nan 8.370 nan 0.000 0.476 287 R N 0.228 120.789 120.500 0.101 0.000 2.148 287 R HA 0.150 4.491 4.340 0.001 0.000 0.223 287 R C 0.948 177.294 176.300 0.078 0.000 1.088 287 R CA 0.719 56.877 56.100 0.097 0.000 0.985 287 R CB -0.319 30.072 30.300 0.153 0.000 0.880 287 R HN 0.189 nan 8.270 nan 0.000 0.451 288 G N 0.189 109.067 108.800 0.130 0.000 3.363 288 G HA2 -0.127 3.833 3.960 0.001 0.000 0.685 288 G HA3 -0.127 3.833 3.960 0.001 0.000 0.685 288 G C 0.397 175.406 174.900 0.182 0.000 1.199 288 G CA -0.665 44.493 45.100 0.097 0.000 0.946 288 G HN 0.103 nan 8.290 nan 0.000 0.558 289 L N 1.493 122.808 121.223 0.152 0.000 2.187 289 L HA -0.138 4.203 4.340 0.001 0.000 0.213 289 L C 3.010 180.015 176.870 0.226 0.000 1.100 289 L CA 2.158 57.127 54.840 0.216 0.000 0.765 289 L CB -0.393 41.696 42.059 0.050 0.000 0.904 289 L HN 0.878 nan 8.230 nan 0.000 0.437 290 S N -1.399 114.367 115.700 0.109 0.000 2.561 290 S HA -0.039 4.431 4.470 0.001 0.000 0.225 290 S C 1.622 176.224 174.600 0.002 0.000 0.977 290 S CA 0.212 58.454 58.200 0.070 0.000 0.926 290 S CB -0.105 63.120 63.200 0.041 0.000 0.769 290 S HN 0.250 nan 8.310 nan 0.000 0.533 291 K N 0.833 121.176 120.400 -0.095 0.000 2.525 291 K HA 0.143 4.464 4.320 0.001 0.000 0.192 291 K C -0.688 175.573 176.600 -0.565 0.000 1.029 291 K CA 0.328 56.394 56.287 -0.369 0.000 1.029 291 K CB -0.387 31.776 32.500 -0.562 0.000 0.814 291 K HN 0.648 nan 8.250 nan 0.000 0.503 292 Y N 0.989 121.316 120.300 0.045 0.000 2.747 292 Y HA 0.192 4.743 4.550 0.001 0.000 0.362 292 Y C -1.505 174.425 175.900 0.049 0.000 1.026 292 Y CA -2.096 56.032 58.100 0.048 0.000 1.135 292 Y CB 0.975 39.471 38.460 0.060 0.000 1.175 292 Y HN -0.036 nan 8.280 nan 0.000 0.643 293 P HA -0.165 nan 4.420 nan 0.000 0.218 293 P C 0.743 178.098 177.300 0.092 0.000 1.148 293 P CA 1.448 64.600 63.100 0.086 0.000 0.822 293 P CB 0.574 32.302 31.700 0.046 0.000 0.784 294 N N -0.151 118.606 118.700 0.095 0.000 2.244 294 N HA -0.106 4.635 4.740 0.001 0.000 0.183 294 N C 1.777 177.328 175.510 0.069 0.000 1.016 294 N CA 0.550 53.644 53.050 0.073 0.000 0.866 294 N CB -1.082 37.444 38.487 0.065 0.000 0.980 294 N HN 0.118 nan 8.380 nan 0.000 0.430 295 L N 0.907 122.188 121.223 0.097 0.000 2.046 295 L HA -0.052 4.288 4.340 0.001 0.000 0.208 295 L C 2.020 178.923 176.870 0.055 0.000 1.077 295 L CA 1.167 56.043 54.840 0.060 0.000 0.747 295 L CB -0.905 41.207 42.059 0.088 0.000 0.896 295 L HN 0.078 nan 8.230 nan 0.000 0.432 296 L N 0.177 121.453 121.223 0.089 0.000 1.989 296 L HA -0.256 4.084 4.340 0.001 0.000 0.211 296 L C 2.291 179.193 176.870 0.054 0.000 1.071 296 L CA 1.924 56.806 54.840 0.071 0.000 0.749 296 L CB -1.199 40.911 42.059 0.085 0.000 0.890 296 L HN 0.384 nan 8.230 nan 0.000 0.431 297 N N -0.307 118.427 118.700 0.056 0.000 2.061 297 N HA -0.231 4.509 4.740 0.001 0.000 0.193 297 N C 1.829 177.357 175.510 0.031 0.000 1.030 297 N CA 1.829 54.907 53.050 0.046 0.000 0.856 297 N CB -0.380 38.132 38.487 0.042 0.000 1.023 297 N HN 0.585 nan 8.380 nan 0.000 0.424 298 Q N 0.299 120.109 119.800 0.018 0.000 2.084 298 Q HA -0.029 4.311 4.340 0.001 0.000 0.202 298 Q C 2.270 178.267 176.000 -0.006 0.000 0.978 298 Q CA 0.861 56.661 55.803 -0.004 0.000 0.844 298 Q CB -0.154 28.568 28.738 -0.026 0.000 0.898 298 Q HN 0.386 nan 8.270 nan 0.000 0.426 299 L N 0.300 121.522 121.223 -0.002 0.000 2.093 299 L HA -0.187 4.153 4.340 0.001 0.000 0.208 299 L C 2.318 179.211 176.870 0.038 0.000 1.085 299 L CA 0.818 55.669 54.840 0.018 0.000 0.755 299 L CB -0.399 41.674 42.059 0.022 0.000 0.904 299 L HN 0.260 nan 8.230 nan 0.000 0.435 300 L N -0.364 120.882 121.223 0.038 0.000 2.131 300 L HA -0.228 4.113 4.340 0.001 0.000 0.210 300 L C 2.114 179.013 176.870 0.048 0.000 1.092 300 L CA 0.947 55.816 54.840 0.049 0.000 0.759 300 L CB -0.513 41.583 42.059 0.062 0.000 0.903 300 L HN 0.287 nan 8.230 nan 0.000 0.435 301 D N -0.293 120.131 120.400 0.041 0.000 2.144 301 D HA -0.117 4.523 4.640 0.001 0.000 0.200 301 D C 2.177 178.514 176.300 0.062 0.000 0.978 301 D CA 0.917 54.942 54.000 0.042 0.000 0.833 301 D CB 0.044 40.861 40.800 0.028 0.000 0.961 301 D HN 0.155 nan 8.370 nan 0.000 0.470 302 L N 0.706 121.967 121.223 0.064 0.000 2.395 302 L HA -0.011 4.329 4.340 0.001 0.000 0.218 302 L C 2.236 179.210 176.870 0.173 0.000 1.130 302 L CA 0.720 55.630 54.840 0.117 0.000 0.826 302 L CB -0.768 41.307 42.059 0.026 0.000 0.941 302 L HN 0.141 nan 8.230 nan 0.000 0.451 303 Q N 0.883 120.744 119.800 0.102 0.000 2.030 303 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 303 Q C -0.495 175.543 176.000 0.063 0.000 0.986 303 Q CA 2.132 57.980 55.803 0.075 0.000 0.843 303 Q CB -0.504 28.260 28.738 0.044 0.000 0.904 303 Q HN 0.294 nan 8.270 nan 0.000 0.420 304 P HA -0.145 nan 4.420 nan 0.000 0.217 304 P C 1.078 178.378 177.300 0.001 0.000 1.148 304 P CA 2.063 65.178 63.100 0.024 0.000 0.828 304 P CB -0.090 31.626 31.700 0.026 0.000 0.783 305 S N -2.616 113.095 115.700 0.019 0.000 2.502 305 S HA 0.037 4.507 4.470 0.001 0.000 0.215 305 S C 0.525 174.865 174.600 -0.433 0.000 1.009 305 S CA -0.149 57.960 58.200 -0.151 0.000 0.908 305 S CB -0.739 62.395 63.200 -0.110 0.000 0.801 305 S HN 0.213 nan 8.310 nan 0.000 0.505 306 H N 0.543 119.631 119.070 0.029 0.000 2.597 306 H HA 0.478 5.034 4.556 0.000 0.000 0.225 306 H C -0.679 174.654 175.328 0.009 0.000 1.422 306 H CA -0.487 55.581 56.048 0.033 0.000 1.335 306 H CB 0.481 30.271 29.762 0.048 0.000 1.783 306 H HN 0.163 nan 8.280 nan 0.000 0.513 307 S N 1.741 117.473 115.700 0.054 0.000 3.983 307 S HA 0.117 4.588 4.470 0.001 0.000 0.194 307 S C 0.471 175.052 174.600 -0.032 0.000 1.464 307 S CA -0.446 57.755 58.200 0.002 0.000 1.021 307 S CB -0.712 62.478 63.200 -0.016 0.000 1.424 307 S HN 0.636 nan 8.310 nan 0.000 0.473 308 S N 2.416 118.083 115.700 -0.054 0.000 2.614 308 S HA 0.374 4.845 4.470 0.001 0.000 0.265 308 S C -1.538 172.898 174.600 -0.273 0.000 1.303 308 S CA -1.044 57.086 58.200 -0.117 0.000 1.000 308 S CB 0.643 63.733 63.200 -0.182 0.000 0.935 308 S HN 0.286 nan 8.310 nan 0.000 0.551 309 P HA -0.094 nan 4.420 nan 0.000 0.220 309 P C 0.786 177.740 177.300 -0.576 0.000 1.148 309 P CA 1.372 64.183 63.100 -0.483 0.000 0.803 309 P CB -0.257 31.127 31.700 -0.526 0.000 0.782 310 Y N -0.428 119.614 120.300 -0.430 0.000 2.200 310 Y HA -0.079 4.472 4.550 0.001 0.000 0.290 310 Y C 2.735 177.988 175.900 -1.078 0.000 1.137 310 Y CA 0.459 58.080 58.100 -0.798 0.000 1.163 310 Y CB -1.235 36.434 38.460 -1.319 0.000 0.988 310 Y HN -0.151 nan 8.280 nan 0.000 0.518 311 L N -0.369 120.312 121.223 -0.903 0.000 2.027 311 L HA -0.193 4.147 4.340 0.001 0.000 0.206 311 L C 2.052 178.758 176.870 -0.273 0.000 1.074 311 L CA 1.139 55.588 54.840 -0.651 0.000 0.745 311 L CB -0.309 41.609 42.059 -0.235 0.000 0.898 311 L HN 0.175 nan 8.230 nan 0.000 0.433 312 I N 0.416 120.831 120.570 -0.258 0.000 2.226 312 I HA -0.243 3.928 4.170 0.001 0.000 0.245 312 I C 2.852 178.837 176.117 -0.220 0.000 1.100 312 I CA 1.489 62.662 61.300 -0.212 0.000 1.374 312 I CB -1.878 35.971 38.000 -0.252 0.000 1.057 312 I HN 0.335 nan 8.210 nan 0.000 0.413 313 A N 0.454 123.138 122.820 -0.227 0.000 1.908 313 A HA -0.261 4.060 4.320 0.001 0.000 0.218 313 A C 2.353 179.967 177.584 0.051 0.000 1.181 313 A CA 1.445 53.447 52.037 -0.057 0.000 0.627 313 A CB -1.163 17.934 19.000 0.163 0.000 0.818 313 A HN 0.361 nan 8.150 nan 0.000 0.445 314 F N 0.328 120.207 119.950 -0.117 0.000 2.134 314 F HA -0.150 4.377 4.527 0.001 0.000 0.299 314 F C 2.025 177.769 175.800 -0.093 0.000 1.097 314 F CA 1.574 59.547 58.000 -0.044 0.000 1.264 314 F CB -0.100 38.903 39.000 0.006 0.000 1.001 314 F HN 0.138 nan 8.300 nan 0.000 0.479 315 L N -0.942 120.313 121.223 0.053 0.000 2.042 315 L HA -0.252 4.088 4.340 0.001 0.000 0.210 315 L C 2.315 178.962 176.870 -0.372 0.000 1.076 315 L CA 0.958 55.660 54.840 -0.231 0.000 0.749 315 L CB -0.873 41.038 42.059 -0.246 0.000 0.893 315 L HN -0.004 nan 8.230 nan 0.000 0.432 316 V N -0.167 119.674 119.914 -0.122 0.000 2.343 316 V HA -0.287 3.833 4.120 0.001 0.000 0.247 316 V C 2.124 178.244 176.094 0.043 0.000 1.051 316 V CA 1.893 64.215 62.300 0.037 0.000 1.036 316 V CB -0.549 31.338 31.823 0.106 0.000 0.654 316 V HN 0.454 nan 8.190 nan 0.000 0.451 317 D N 0.046 120.439 120.400 -0.012 0.000 2.149 317 D HA -0.146 4.495 4.640 0.001 0.000 0.198 317 D C 2.056 178.299 176.300 -0.095 0.000 0.990 317 D CA 1.404 55.361 54.000 -0.071 0.000 0.839 317 D CB -0.177 40.474 40.800 -0.248 0.000 0.948 317 D HN 0.414 nan 8.370 nan 0.000 0.460 318 I N -0.046 120.441 120.570 -0.139 0.000 2.202 318 I HA -0.278 3.892 4.170 0.001 0.000 0.242 318 I C 2.307 178.432 176.117 0.014 0.000 1.091 318 I CA 1.011 62.267 61.300 -0.074 0.000 1.368 318 I CB -0.372 37.575 38.000 -0.089 0.000 1.058 318 I HN 0.039 nan 8.210 nan 0.000 0.410 319 Y N 1.121 121.432 120.300 0.018 0.000 2.165 319 Y HA -0.277 4.274 4.550 0.001 0.000 0.286 319 Y C 2.641 178.514 175.900 -0.044 0.000 1.155 319 Y CA 0.903 58.995 58.100 -0.014 0.000 1.164 319 Y CB -0.313 38.139 38.460 -0.013 0.000 0.978 319 Y HN 0.219 nan 8.280 nan 0.000 0.513 320 E N 0.163 120.443 120.200 0.134 0.000 2.070 320 E HA -0.278 4.073 4.350 0.001 0.000 0.197 320 E C 1.572 178.192 176.600 0.034 0.000 1.004 320 E CA 1.716 58.159 56.400 0.071 0.000 0.805 320 E CB -0.227 29.520 29.700 0.078 0.000 0.744 320 E HN 0.430 nan 8.360 nan 0.000 0.451 321 D N 0.009 120.431 120.400 0.036 0.000 2.144 321 D HA -0.099 4.541 4.640 0.001 0.000 0.200 321 D C 1.960 178.269 176.300 0.015 0.000 0.978 321 D CA 0.954 54.971 54.000 0.028 0.000 0.833 321 D CB 0.107 40.924 40.800 0.029 0.000 0.961 321 D HN 0.064 nan 8.370 nan 0.000 0.470 322 M N -0.391 119.226 119.600 0.028 0.000 2.080 322 M HA -0.154 4.327 4.480 0.001 0.000 0.260 322 M C 2.169 178.432 176.300 -0.062 0.000 1.068 322 M CA 1.159 56.468 55.300 0.015 0.000 1.109 322 M CB -0.322 32.324 32.600 0.076 0.000 1.342 322 M HN 0.115 nan 8.290 nan 0.000 0.405 323 L N -0.497 120.628 121.223 -0.164 0.000 2.201 323 L HA -0.165 4.175 4.340 0.001 0.000 0.212 323 L C 2.219 178.915 176.870 -0.290 0.000 1.105 323 L CA 0.791 55.381 54.840 -0.418 0.000 0.775 323 L CB -0.471 41.007 42.059 -0.969 0.000 0.913 323 L HN 0.236 nan 8.230 nan 0.000 0.440 324 E N 0.048 120.198 120.200 -0.083 0.000 2.427 324 E HA -0.067 4.284 4.350 0.001 0.000 0.196 324 E C 0.882 177.510 176.600 0.047 0.000 1.028 324 E CA 0.535 56.987 56.400 0.087 0.000 0.864 324 E CB 0.185 29.937 29.700 0.087 0.000 0.813 324 E HN 0.315 nan 8.360 nan 0.000 0.514 325 N N 0.637 119.341 118.700 0.007 0.000 2.351 325 N HA 0.024 4.764 4.740 0.001 0.000 0.254 325 N C -0.832 174.677 175.510 -0.001 0.000 1.241 325 N CA 0.036 53.090 53.050 0.006 0.000 0.883 325 N CB 0.943 39.431 38.487 0.001 0.000 1.202 325 N HN -0.020 nan 8.380 nan 0.000 0.512 326 Q N -0.372 119.426 119.800 -0.003 0.000 2.470 326 Q HA -0.151 4.189 4.340 0.001 0.000 0.294 326 Q C 0.421 176.414 176.000 -0.013 0.000 1.356 326 Q CA 0.440 56.241 55.803 -0.004 0.000 0.805 326 Q CB -2.928 25.813 28.738 0.004 0.000 1.157 326 Q HN 0.666 nan 8.270 nan 0.000 0.431 327 C N -1.850 117.434 119.300 -0.025 0.000 2.705 327 C HA 0.512 4.972 4.460 0.001 0.000 0.382 327 C C 0.939 175.916 174.990 -0.020 0.000 1.322 327 C CA -0.894 58.113 59.018 -0.019 0.000 2.290 327 C CB 0.567 28.296 27.740 -0.019 0.000 2.650 327 C HN 0.396 nan 8.230 nan 0.000 0.695 328 D N 0.879 121.271 120.400 -0.013 0.000 2.372 328 D HA 0.184 4.825 4.640 0.001 0.000 0.243 328 D C 0.419 176.705 176.300 -0.024 0.000 1.121 328 D CA 0.779 54.771 54.000 -0.014 0.000 0.898 328 D CB -0.008 40.788 40.800 -0.007 0.000 1.202 328 D HN 0.854 nan 8.370 nan 0.000 0.428 329 N N 0.945 119.629 118.700 -0.027 0.000 2.756 329 N HA -0.232 4.509 4.740 0.001 0.000 0.248 329 N C 0.913 176.389 175.510 -0.057 0.000 1.062 329 N CA 0.416 53.443 53.050 -0.038 0.000 0.696 329 N CB -0.351 38.114 38.487 -0.037 0.000 0.946 329 N HN 0.434 nan 8.380 nan 0.000 0.548 330 K N 0.862 121.231 120.400 -0.052 0.000 2.063 330 K HA -0.198 4.123 4.320 0.001 0.000 0.208 330 K C 1.327 177.882 176.600 -0.075 0.000 1.048 330 K CA 1.230 57.475 56.287 -0.069 0.000 0.928 330 K CB 0.150 32.621 32.500 -0.048 0.000 0.713 330 K HN 0.213 nan 8.250 nan 0.000 0.442 331 E N 1.207 121.375 120.200 -0.054 0.000 2.085 331 E HA -0.212 4.139 4.350 0.001 0.000 0.194 331 E C 1.720 178.273 176.600 -0.078 0.000 0.994 331 E CA 1.527 57.895 56.400 -0.053 0.000 0.801 331 E CB -0.374 29.304 29.700 -0.037 0.000 0.743 331 E HN 0.506 nan 8.360 nan 0.000 0.453 332 D N 0.120 120.468 120.400 -0.087 0.000 2.117 332 D HA -0.115 4.526 4.640 0.001 0.000 0.198 332 D C 1.863 178.051 176.300 -0.186 0.000 0.982 332 D CA 0.691 54.625 54.000 -0.110 0.000 0.828 332 D CB 0.056 40.802 40.800 -0.090 0.000 0.967 332 D HN -0.005 nan 8.370 nan 0.000 0.464 333 I N 0.493 120.933 120.570 -0.216 0.000 2.252 333 I HA -0.143 4.027 4.170 0.001 0.000 0.245 333 I C 2.348 178.255 176.117 -0.350 0.000 1.102 333 I CA 0.580 61.655 61.300 -0.374 0.000 1.385 333 I CB -1.074 36.767 38.000 -0.265 0.000 1.064 333 I HN 0.225 nan 8.210 nan 0.000 0.414 334 L N 1.526 122.630 121.223 -0.198 0.000 2.012 334 L HA -0.221 4.119 4.340 0.001 0.000 0.210 334 L C 2.254 179.052 176.870 -0.120 0.000 1.073 334 L CA 1.930 56.694 54.840 -0.127 0.000 0.748 334 L CB -1.067 40.956 42.059 -0.060 0.000 0.891 334 L HN 0.309 nan 8.230 nan 0.000 0.431 335 N N -0.349 118.278 118.700 -0.123 0.000 2.120 335 N HA -0.252 4.489 4.740 0.001 0.000 0.188 335 N C 1.849 177.287 175.510 -0.120 0.000 1.024 335 N CA 1.631 54.621 53.050 -0.099 0.000 0.852 335 N CB -0.002 38.434 38.487 -0.084 0.000 1.003 335 N HN 0.465 nan 8.380 nan 0.000 0.424 336 K N 0.380 120.657 120.400 -0.204 0.000 2.097 336 K HA -0.034 4.286 4.320 0.001 0.000 0.206 336 K C 2.164 178.687 176.600 -0.128 0.000 1.049 336 K CA 1.189 57.348 56.287 -0.212 0.000 0.933 336 K CB -0.121 32.138 32.500 -0.400 0.000 0.717 336 K HN 0.217 nan 8.250 nan 0.000 0.442 337 A N 1.264 123.986 122.820 -0.163 0.000 1.898 337 A HA -0.111 4.209 4.320 0.001 0.000 0.216 337 A C 2.079 179.677 177.584 0.024 0.000 1.181 337 A CA 1.189 53.258 52.037 0.052 0.000 0.620 337 A CB -0.555 18.487 19.000 0.071 0.000 0.819 337 A HN 0.150 nan 8.150 nan 0.000 0.442 338 L N -0.785 120.427 121.223 -0.018 0.000 2.093 338 L HA -0.171 4.170 4.340 0.001 0.000 0.208 338 L C 2.542 179.398 176.870 -0.023 0.000 1.085 338 L CA 1.361 56.193 54.840 -0.013 0.000 0.755 338 L CB -0.581 41.465 42.059 -0.021 0.000 0.904 338 L HN 0.469 nan 8.230 nan 0.000 0.435 339 E N 0.315 120.495 120.200 -0.033 0.000 2.051 339 E HA -0.211 4.139 4.350 0.001 0.000 0.192 339 E C 2.344 178.914 176.600 -0.051 0.000 0.991 339 E CA 1.101 57.479 56.400 -0.037 0.000 0.799 339 E CB -0.117 29.562 29.700 -0.035 0.000 0.748 339 E HN 0.456 nan 8.360 nan 0.000 0.449 340 L N 0.380 121.576 121.223 -0.045 0.000 2.093 340 L HA -0.199 4.141 4.340 0.001 0.000 0.208 340 L C 2.639 179.388 176.870 -0.201 0.000 1.085 340 L CA 0.648 55.426 54.840 -0.104 0.000 0.755 340 L CB -0.457 41.566 42.059 -0.060 0.000 0.904 340 L HN 0.319 nan 8.230 nan 0.000 0.435 341 C N -0.404 118.820 119.300 -0.127 0.000 2.413 341 C HA -0.148 4.313 4.460 0.001 0.000 0.277 341 C C 2.808 177.747 174.990 -0.085 0.000 1.265 341 C CA 0.573 59.529 59.018 -0.103 0.000 1.752 341 C CB -0.653 27.125 27.740 0.063 0.000 1.998 341 C HN 0.486 nan 8.230 nan 0.000 0.489 342 E N 0.665 120.829 120.200 -0.059 0.000 2.072 342 E HA -0.079 4.271 4.350 0.001 0.000 0.191 342 E C 2.024 178.580 176.600 -0.073 0.000 0.985 342 E CA 1.084 57.460 56.400 -0.039 0.000 0.801 342 E CB -0.309 29.374 29.700 -0.029 0.000 0.750 342 E HN 0.627 nan 8.360 nan 0.000 0.452 343 I N 0.686 121.190 120.570 -0.111 0.000 2.226 343 I HA -0.298 3.873 4.170 0.001 0.000 0.245 343 I C 2.439 178.448 176.117 -0.181 0.000 1.100 343 I CA 0.760 61.985 61.300 -0.126 0.000 1.374 343 I CB -0.189 37.734 38.000 -0.127 0.000 1.057 343 I HN 0.085 nan 8.210 nan 0.000 0.413 344 L N 0.324 121.357 121.223 -0.317 0.000 2.017 344 L HA -0.188 4.152 4.340 0.001 0.000 0.208 344 L C 2.796 179.546 176.870 -0.200 0.000 1.073 344 L CA 1.454 56.016 54.840 -0.465 0.000 0.745 344 L CB -0.681 40.645 42.059 -1.222 0.000 0.894 344 L HN 0.217 nan 8.230 nan 0.000 0.432 345 A N -0.209 122.569 122.820 -0.071 0.000 1.930 345 A HA -0.214 4.106 4.320 0.001 0.000 0.217 345 A C 2.290 179.905 177.584 0.052 0.000 1.175 345 A CA 1.981 54.081 52.037 0.105 0.000 0.627 345 A CB -0.262 18.824 19.000 0.143 0.000 0.815 345 A HN 0.263 nan 8.150 nan 0.000 0.443 346 K N -0.873 119.527 120.400 0.001 0.000 2.276 346 K HA 0.112 4.433 4.320 0.001 0.000 0.198 346 K C 1.694 178.286 176.600 -0.013 0.000 1.052 346 K CA 1.494 57.780 56.287 -0.001 0.000 0.984 346 K CB 0.112 32.606 32.500 -0.010 0.000 0.836 346 K HN 0.515 nan 8.250 nan 0.000 0.490 347 E N -1.088 119.090 120.200 -0.036 0.000 2.713 347 E HA 0.063 4.413 4.350 0.001 0.000 0.201 347 E C 1.002 177.571 176.600 -0.052 0.000 0.935 347 E CA -0.023 56.353 56.400 -0.040 0.000 1.273 347 E CB 0.415 30.086 29.700 -0.048 0.000 1.221 347 E HN -0.053 nan 8.360 nan 0.000 0.547 348 K N 0.326 120.672 120.400 -0.089 0.000 2.323 348 K HA 0.051 4.372 4.320 0.001 0.000 0.197 348 K C 0.008 176.544 176.600 -0.106 0.000 1.043 348 K CA 0.630 56.851 56.287 -0.111 0.000 0.997 348 K CB 0.498 32.900 32.500 -0.164 0.000 0.807 348 K HN 0.007 nan 8.250 nan 0.000 0.497 349 D N 0.336 120.695 120.400 -0.068 0.000 3.100 349 D HA 0.004 4.644 4.640 0.001 0.000 0.350 349 D C 0.732 177.109 176.300 0.128 0.000 1.310 349 D CA 0.068 54.083 54.000 0.026 0.000 0.741 349 D CB 0.319 41.164 40.800 0.075 0.000 1.248 349 D HN 0.043 nan 8.370 nan 0.000 0.527 350 T N -1.870 112.727 114.554 0.072 0.000 2.962 350 T HA -0.144 4.206 4.350 0.001 0.000 0.270 350 T C 1.971 176.731 174.700 0.100 0.000 1.088 350 T CA 0.402 62.555 62.100 0.088 0.000 1.127 350 T CB -0.139 68.757 68.868 0.046 0.000 0.883 350 T HN 0.225 nan 8.240 nan 0.000 0.493 351 I N 1.177 121.798 120.570 0.086 0.000 2.423 351 I HA 0.026 4.196 4.170 0.001 0.000 0.254 351 I C 2.031 178.199 176.117 0.085 0.000 1.151 351 I CA 1.110 62.451 61.300 0.068 0.000 1.421 351 I CB -0.192 37.837 38.000 0.047 0.000 1.079 351 I HN 0.115 nan 8.210 nan 0.000 0.431 352 R N -0.286 120.307 120.500 0.156 0.000 2.609 352 R HA 0.090 4.431 4.340 0.001 0.000 0.326 352 R C 1.788 178.239 176.300 0.252 0.000 1.090 352 R CA -0.132 56.058 56.100 0.150 0.000 1.072 352 R CB 0.037 30.401 30.300 0.107 0.000 1.330 352 R HN 0.245 nan 8.270 nan 0.000 0.572 353 K N 1.313 121.849 120.400 0.227 0.000 2.059 353 K HA -0.229 4.092 4.320 0.001 0.000 0.212 353 K C 1.159 177.862 176.600 0.171 0.000 1.050 353 K CA 1.548 57.965 56.287 0.217 0.000 0.927 353 K CB 0.270 32.848 32.500 0.129 0.000 0.714 353 K HN 0.090 nan 8.250 nan 0.000 0.447 354 E N -0.202 120.065 120.200 0.111 0.000 2.077 354 E HA -0.207 4.143 4.350 0.001 0.000 0.193 354 E C 1.832 178.485 176.600 0.088 0.000 0.989 354 E CA 1.089 57.539 56.400 0.083 0.000 0.800 354 E CB -0.426 29.301 29.700 0.045 0.000 0.746 354 E HN 0.465 nan 8.360 nan 0.000 0.452 355 Y N -0.217 120.026 120.300 -0.095 0.000 2.145 355 Y HA -0.231 4.319 4.550 0.001 0.000 0.286 355 Y C 2.052 177.855 175.900 -0.161 0.000 1.145 355 Y CA 1.772 59.747 58.100 -0.209 0.000 1.148 355 Y CB -0.661 37.521 38.460 -0.463 0.000 0.981 355 Y HN 0.016 nan 8.280 nan 0.000 0.507 356 W N 0.432 121.757 121.300 0.042 0.000 2.402 356 W HA -0.128 4.532 4.660 0.000 0.000 0.286 356 W C 2.417 178.886 176.519 -0.084 0.000 1.221 356 W CA 0.665 57.967 57.345 -0.072 0.000 1.257 356 W CB -0.143 29.334 29.460 0.027 0.000 1.120 356 W HN -0.160 nan 8.180 nan 0.000 0.551 357 R N -0.326 120.276 120.500 0.171 0.000 2.081 357 R HA -0.192 4.148 4.340 0.001 0.000 0.235 357 R C 1.939 178.264 176.300 0.041 0.000 1.131 357 R CA 1.499 57.657 56.100 0.096 0.000 0.960 357 R CB -1.551 28.803 30.300 0.091 0.000 0.856 357 R HN 0.382 nan 8.270 nan 0.000 0.436 358 Y N 1.552 121.792 120.300 -0.100 0.000 2.181 358 Y HA -0.184 4.367 4.550 0.000 0.000 0.288 358 Y C 2.095 177.891 175.900 -0.173 0.000 1.146 358 Y CA 1.288 59.304 58.100 -0.140 0.000 1.164 358 Y CB -0.240 38.115 38.460 -0.175 0.000 0.982 358 Y HN -0.142 nan 8.280 nan 0.000 0.515 359 I N 0.517 120.852 120.570 -0.391 0.000 2.226 359 I HA -0.229 3.941 4.170 0.001 0.000 0.245 359 I C 2.665 178.647 176.117 -0.225 0.000 1.100 359 I CA 1.602 62.660 61.300 -0.403 0.000 1.374 359 I CB -2.002 35.839 38.000 -0.264 0.000 1.057 359 I HN 0.444 nan 8.210 nan 0.000 0.413 360 G N 0.835 109.576 108.800 -0.097 0.000 2.421 360 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 360 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 360 G C 1.881 176.723 174.900 -0.097 0.000 1.171 360 G CA 0.320 45.389 45.100 -0.051 0.000 0.775 360 G HN 0.324 nan 8.290 nan 0.000 0.543 361 R N 0.182 120.600 120.500 -0.137 0.000 2.092 361 R HA -0.007 4.333 4.340 0.001 0.000 0.231 361 R C 2.872 179.050 176.300 -0.204 0.000 1.119 361 R CA 1.233 57.251 56.100 -0.137 0.000 0.970 361 R CB -0.468 29.769 30.300 -0.105 0.000 0.864 361 R HN 0.392 nan 8.270 nan 0.000 0.440 362 S N 1.049 116.530 115.700 -0.365 0.000 2.356 362 S HA -0.065 4.405 4.470 0.001 0.000 0.223 362 S C 1.998 176.475 174.600 -0.205 0.000 1.032 362 S CA 0.896 58.872 58.200 -0.373 0.000 1.005 362 S CB -0.128 62.686 63.200 -0.642 0.000 0.867 362 S HN 0.196 nan 8.310 nan 0.000 0.449 363 L N 0.937 122.085 121.223 -0.124 0.000 2.043 363 L HA -0.199 4.142 4.340 0.001 0.000 0.212 363 L C 2.853 179.727 176.870 0.006 0.000 1.075 363 L CA 1.714 56.574 54.840 0.033 0.000 0.752 363 L CB -0.563 41.534 42.059 0.064 0.000 0.891 363 L HN 0.426 nan 8.230 nan 0.000 0.432 364 Q N -0.716 119.057 119.800 -0.045 0.000 2.167 364 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 364 Q C 2.425 178.378 176.000 -0.078 0.000 0.970 364 Q CA 1.651 57.429 55.803 -0.042 0.000 0.855 364 Q CB -0.070 28.643 28.738 -0.041 0.000 0.911 364 Q HN 0.611 nan 8.270 nan 0.000 0.438 365 S N 0.418 116.048 115.700 -0.116 0.000 2.428 365 S HA -0.077 4.393 4.470 0.001 0.000 0.230 365 S C 1.640 176.133 174.600 -0.179 0.000 1.014 365 S CA 0.768 58.894 58.200 -0.123 0.000 0.957 365 S CB 0.055 63.184 63.200 -0.119 0.000 0.784 365 S HN 0.217 nan 8.310 nan 0.000 0.499 366 K N -0.305 119.912 120.400 -0.305 0.000 2.308 366 K HA 0.176 4.496 4.320 0.001 0.000 0.197 366 K C 0.746 176.960 176.600 -0.644 0.000 1.049 366 K CA 0.659 56.610 56.287 -0.560 0.000 0.991 366 K CB 0.117 32.090 32.500 -0.879 0.000 0.836 366 K HN 0.520 nan 8.250 nan 0.000 0.500 367 H N -1.322 117.727 119.070 -0.034 0.000 3.182 367 H HA 0.277 4.833 4.556 0.001 0.000 0.254 367 H C 0.895 176.205 175.328 -0.031 0.000 1.197 367 H CA -0.180 55.850 56.048 -0.029 0.000 1.061 367 H CB 0.983 30.727 29.762 -0.029 0.000 1.722 367 H HN -0.054 nan 8.280 nan 0.000 0.662 368 S N 0.376 116.097 115.700 0.035 0.000 2.371 368 S HA -0.042 4.428 4.470 0.001 0.000 0.224 368 S C 0.545 175.152 174.600 0.011 0.000 1.029 368 S CA 1.102 59.312 58.200 0.017 0.000 0.978 368 S CB 0.336 63.532 63.200 -0.006 0.000 0.833 368 S HN 0.550 nan 8.310 nan 0.000 0.466 369 T N 0.000 114.556 114.554 0.004 0.000 3.816 369 T HA 0.000 4.350 4.350 0.001 0.000 0.228 369 T CA 0.000 62.102 62.100 0.003 0.000 1.349 369 T CB 0.000 68.875 68.868 0.011 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658