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 3f9o_1_A DATA FIRST_RESID 41 DATA SEQUENCE AGMSLTQVSG PVYVVEDNYY XXXXXXVQEN SMVYFGAKGV TVVGATWTPD DATA SEQUENCE TARELHKLIK XRVSRKXPVL EVINTNYHTD RAGGNAYWKS IXGAKVVSTR DATA SEQUENCE QTRDLMKSDW AEIVAFTRKG LPEYPDLPLV LPNVVHDGDF TLQEGKVRAF DATA SEQUENCE YAGPAHTPDG IFVYFXXXPD EXXXQVLYGN CILKEKXXXX LGNLSFADVK DATA SEQUENCE AYPQTLERLK AMKLPIKTVI GGHDSPLXXX XXXXXXXXXX XXXXXXXXHG DATA SEQUENCE PELIDHYEAL IKAAPQ 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.592 177.584 0.013 0.000 1.274 41 A CA 0.000 52.048 52.037 0.018 0.000 0.836 41 A CB 0.000 19.024 19.000 0.041 0.000 0.831 42 G N -0.307 108.495 108.800 0.003 0.000 2.422 42 G HA2 0.241 4.202 3.960 0.001 0.000 0.218 42 G HA3 0.241 4.202 3.960 0.001 0.000 0.218 42 G C 0.632 175.627 174.900 0.158 0.000 1.146 42 G CA 1.736 46.816 45.100 -0.034 0.000 0.769 42 G HN 1.147 nan 8.290 nan 0.000 0.547 43 M N 0.363 120.078 119.600 0.192 0.000 2.484 43 M HA 0.505 4.986 4.480 0.001 0.000 0.289 43 M C -1.379 175.006 176.300 0.142 0.000 1.206 43 M CA -0.657 54.765 55.300 0.203 0.000 0.892 43 M CB 2.414 35.158 32.600 0.239 0.000 1.712 43 M HN 0.126 nan 8.290 nan 0.000 0.462 44 S N 3.481 119.263 115.700 0.136 0.000 2.570 44 S HA 0.838 5.308 4.470 0.001 0.000 0.286 44 S C -1.624 173.059 174.600 0.138 0.000 1.099 44 S CA -0.870 57.401 58.200 0.119 0.000 0.913 44 S CB 2.166 65.422 63.200 0.095 0.000 1.085 44 S HN 0.784 nan 8.310 nan 0.000 0.480 45 L N 1.890 123.205 121.223 0.154 0.000 2.372 45 L HA 0.769 5.109 4.340 0.001 0.000 0.274 45 L C -1.107 175.925 176.870 0.270 0.000 0.988 45 L CA 0.305 55.274 54.840 0.215 0.000 0.833 45 L CB 1.674 43.862 42.059 0.215 0.000 1.236 45 L HN 0.969 nan 8.230 nan 0.000 0.410 46 T N 3.750 118.463 114.554 0.266 0.000 2.921 46 T HA 0.301 4.651 4.350 0.001 0.000 0.297 46 T C -0.900 173.710 174.700 -0.150 0.000 1.013 46 T CA -0.432 61.735 62.100 0.112 0.000 0.990 46 T CB 1.783 70.670 68.868 0.032 0.000 1.023 46 T HN 0.623 nan 8.240 nan 0.000 0.447 47 Q N 2.433 121.909 119.800 -0.540 0.000 2.289 47 Q HA 0.218 4.559 4.340 0.001 0.000 0.273 47 Q C 0.309 176.021 176.000 -0.481 0.000 1.029 47 Q CA -0.068 55.093 55.803 -1.068 0.000 0.896 47 Q CB 0.581 28.783 28.738 -0.894 0.000 1.182 47 Q HN 0.567 nan 8.270 nan 0.000 0.385 48 V N 2.470 122.136 119.914 -0.414 0.000 2.521 48 V HA 0.097 4.218 4.120 0.001 0.000 0.239 48 V C 0.427 176.400 176.094 -0.201 0.000 1.053 48 V CA 0.864 63.027 62.300 -0.228 0.000 1.073 48 V CB 0.942 32.666 31.823 -0.166 0.000 0.746 48 V HN 0.734 nan 8.190 nan 0.000 0.476 49 S N -1.411 114.155 115.700 -0.223 0.000 2.626 49 S HA 0.522 4.992 4.470 0.001 0.000 0.275 49 S C 0.187 174.707 174.600 -0.133 0.000 1.175 49 S CA 0.272 58.383 58.200 -0.149 0.000 0.982 49 S CB 0.826 63.970 63.200 -0.094 0.000 1.093 49 S HN 1.139 nan 8.310 nan 0.000 0.472 50 G N 6.426 115.163 108.800 -0.105 0.000 2.660 50 G HA2 -0.257 3.703 3.960 0.001 0.000 0.321 50 G HA3 -0.257 3.703 3.960 0.001 0.000 0.321 50 G C -1.594 173.291 174.900 -0.026 0.000 1.246 50 G CA 0.562 45.626 45.100 -0.059 0.000 1.000 50 G HN 0.669 nan 8.290 nan 0.000 0.550 51 P HA 0.288 nan 4.420 nan 0.000 0.249 51 P C 0.181 177.481 177.300 -0.001 0.000 1.229 51 P CA 0.418 63.478 63.100 -0.067 0.000 0.788 51 P CB 0.137 31.552 31.700 -0.475 0.000 1.072 52 V N 1.246 121.138 119.914 -0.037 0.000 2.383 52 V HA 0.249 4.370 4.120 0.001 0.000 0.275 52 V C -0.326 175.728 176.094 -0.066 0.000 1.036 52 V CA -0.388 61.839 62.300 -0.123 0.000 0.889 52 V CB 0.175 31.768 31.823 -0.383 0.000 0.985 52 V HN -0.035 nan 8.190 nan 0.000 0.459 53 Y N 2.695 122.918 120.300 -0.128 0.000 2.485 53 Y HA 0.643 5.193 4.550 -0.000 0.000 0.345 53 Y C 0.049 175.905 175.900 -0.073 0.000 0.998 53 Y CA -0.875 57.205 58.100 -0.034 0.000 1.059 53 Y CB 2.177 40.709 38.460 0.121 0.000 1.234 53 Y HN 0.401 nan 8.280 nan 0.000 0.461 54 V N 3.814 123.777 119.914 0.081 0.000 2.483 54 V HA 0.655 4.775 4.120 0.001 0.000 0.295 54 V C -1.202 174.956 176.094 0.106 0.000 1.035 54 V CA -0.667 61.668 62.300 0.059 0.000 0.896 54 V CB 1.489 33.336 31.823 0.040 0.000 0.986 54 V HN 0.548 nan 8.190 nan 0.000 0.447 55 V N 6.367 126.333 119.914 0.086 0.000 2.370 55 V HA 0.433 4.554 4.120 0.001 0.000 0.283 55 V C 0.037 176.199 176.094 0.114 0.000 1.023 55 V CA -0.471 61.894 62.300 0.108 0.000 0.857 55 V CB 1.445 33.324 31.823 0.094 0.000 0.985 55 V HN 0.979 nan 8.190 nan 0.000 0.443 56 E N 3.726 124.002 120.200 0.127 0.000 2.055 56 E HA 0.274 4.625 4.350 0.001 0.000 0.274 56 E C -1.010 175.697 176.600 0.180 0.000 0.949 56 E CA -0.572 55.911 56.400 0.139 0.000 0.775 56 E CB 0.876 30.646 29.700 0.117 0.000 1.097 56 E HN 0.712 nan 8.360 nan 0.000 0.404 57 D N 4.096 124.629 120.400 0.222 0.000 2.443 57 D HA 0.131 4.772 4.640 0.001 0.000 0.221 57 D C -0.244 176.283 176.300 0.378 0.000 1.097 57 D CA -0.467 53.728 54.000 0.324 0.000 0.865 57 D CB 0.603 41.602 40.800 0.332 0.000 1.034 57 D HN 0.390 nan 8.370 nan 0.000 0.511 58 N N 2.957 121.843 118.700 0.308 0.000 2.383 58 N HA -0.039 4.702 4.740 0.001 0.000 0.192 58 N C -0.211 175.368 175.510 0.114 0.000 1.141 58 N CA -0.003 53.159 53.050 0.187 0.000 0.851 58 N CB 0.082 38.606 38.487 0.062 0.000 0.976 58 N HN 0.506 nan 8.380 nan 0.000 0.465 59 Y N 0.717 121.080 120.300 0.104 0.000 2.497 59 Y HA -0.009 4.541 4.550 0.001 0.000 0.334 59 Y C 0.502 176.326 175.900 -0.128 0.000 1.199 59 Y CA -0.147 57.870 58.100 -0.138 0.000 1.425 59 Y CB 0.146 38.518 38.460 -0.146 0.000 1.291 59 Y HN 0.048 nan 8.280 nan 0.000 0.562 68 Q N 3.027 123.082 119.800 0.425 0.000 2.269 68 Q HA 0.178 4.519 4.340 0.001 0.000 0.300 68 Q C -0.186 176.130 176.000 0.526 0.000 1.070 68 Q CA 0.654 56.715 55.803 0.430 0.000 0.957 68 Q CB 0.738 29.639 28.738 0.272 0.000 1.131 68 Q HN 0.876 nan 8.270 nan 0.000 0.377 69 E N 3.185 123.625 120.200 0.400 0.000 2.288 69 E HA 0.442 4.793 4.350 0.001 0.000 0.268 69 E C -1.381 175.242 176.600 0.038 0.000 0.885 69 E CA -0.904 55.528 56.400 0.054 0.000 0.767 69 E CB 1.212 30.812 29.700 -0.167 0.000 1.220 69 E HN 0.440 nan 8.360 nan 0.000 0.427 70 N N 1.585 120.259 118.700 -0.043 0.000 2.372 70 N HA 0.483 5.223 4.740 0.001 0.000 0.291 70 N C -0.967 174.620 175.510 0.127 0.000 1.024 70 N CA -0.666 52.428 53.050 0.073 0.000 0.873 70 N CB 1.871 40.423 38.487 0.110 0.000 1.206 70 N HN 0.506 nan 8.380 nan 0.000 0.486 71 S N 0.920 116.662 115.700 0.069 0.000 2.810 71 S HA 0.678 5.149 4.470 0.001 0.000 0.315 71 S C -0.304 174.197 174.600 -0.165 0.000 1.138 71 S CA -0.631 57.524 58.200 -0.074 0.000 0.889 71 S CB 1.662 64.834 63.200 -0.047 0.000 1.236 71 S HN 0.408 nan 8.310 nan 0.000 0.548 72 M N 0.967 120.385 119.600 -0.303 0.000 2.631 72 M HA 0.647 5.128 4.480 0.001 0.000 0.288 72 M C -1.738 174.480 176.300 -0.138 0.000 1.260 72 M CA -0.752 54.431 55.300 -0.196 0.000 0.842 72 M CB 2.254 34.704 32.600 -0.251 0.000 1.743 72 M HN 0.313 nan 8.290 nan 0.000 0.461 73 V N 0.807 120.667 119.914 -0.090 0.000 2.808 73 V HA 0.429 4.550 4.120 0.001 0.000 0.308 73 V C -1.966 174.048 176.094 -0.134 0.000 1.099 73 V CA -0.713 61.475 62.300 -0.187 0.000 0.920 73 V CB 2.272 33.904 31.823 -0.319 0.000 1.014 73 V HN 0.759 nan 8.190 nan 0.000 0.425 74 Y N 4.203 124.338 120.300 -0.275 0.000 2.328 74 Y HA 0.663 5.214 4.550 0.002 0.000 0.336 74 Y C -0.975 174.770 175.900 -0.259 0.000 0.960 74 Y CA -0.887 57.137 58.100 -0.127 0.000 1.134 74 Y CB 1.440 39.950 38.460 0.083 0.000 1.166 74 Y HN 0.557 nan 8.280 nan 0.000 0.464 75 F N 5.387 125.105 119.950 -0.386 0.000 2.368 75 F HA 0.496 5.025 4.527 0.003 0.000 0.362 75 F C 0.878 176.512 175.800 -0.276 0.000 1.137 75 F CA -0.234 57.613 58.000 -0.256 0.000 1.161 75 F CB 0.622 39.464 39.000 -0.264 0.000 1.265 75 F HN 0.627 nan 8.300 nan 0.000 0.530 76 G N 0.979 109.858 108.800 0.131 0.000 2.613 76 G HA2 0.506 4.467 3.960 0.001 0.000 0.303 76 G HA3 0.506 4.467 3.960 0.001 0.000 0.303 76 G C 0.745 175.737 174.900 0.154 0.000 1.312 76 G CA -0.264 44.983 45.100 0.244 0.000 1.036 76 G HN 0.676 nan 8.290 nan 0.000 0.513 77 A N -0.374 122.534 122.820 0.147 0.000 1.877 77 A HA -0.008 4.313 4.320 0.001 0.000 0.216 77 A C 2.123 179.756 177.584 0.082 0.000 1.186 77 A CA 1.790 53.885 52.037 0.097 0.000 0.620 77 A CB -0.290 18.761 19.000 0.086 0.000 0.822 77 A HN 0.581 nan 8.150 nan 0.000 0.443 78 K N -1.666 118.784 120.400 0.084 0.000 2.323 78 K HA 0.349 4.670 4.320 0.001 0.000 0.197 78 K C 0.891 177.532 176.600 0.067 0.000 1.043 78 K CA 0.493 56.819 56.287 0.065 0.000 0.997 78 K CB 0.316 32.848 32.500 0.053 0.000 0.807 78 K HN 0.556 nan 8.250 nan 0.000 0.497 79 G N 0.071 108.921 108.800 0.084 0.000 2.367 79 G HA2 0.127 4.088 3.960 0.001 0.000 0.272 79 G HA3 0.127 4.088 3.960 0.001 0.000 0.272 79 G C -1.768 173.171 174.900 0.065 0.000 1.271 79 G CA -0.936 44.211 45.100 0.077 0.000 0.893 79 G HN -0.146 nan 8.290 nan 0.000 0.485 80 V N 0.737 120.652 119.914 0.001 0.000 2.435 80 V HA 0.676 4.797 4.120 0.001 0.000 0.290 80 V C 0.034 176.056 176.094 -0.121 0.000 1.030 80 V CA -0.412 61.816 62.300 -0.120 0.000 0.881 80 V CB 1.477 33.163 31.823 -0.228 0.000 0.983 80 V HN 0.790 nan 8.190 nan 0.000 0.445 81 T N 4.236 118.731 114.554 -0.098 0.000 2.771 81 T HA 0.526 4.877 4.350 0.001 0.000 0.281 81 T C -0.253 174.336 174.700 -0.185 0.000 0.982 81 T CA -0.325 61.711 62.100 -0.107 0.000 0.978 81 T CB 1.460 70.316 68.868 -0.020 0.000 0.930 81 T HN 0.361 nan 8.240 nan 0.000 0.447 82 V N 4.090 123.827 119.914 -0.296 0.000 2.439 82 V HA 0.413 4.534 4.120 0.001 0.000 0.282 82 V C -0.037 175.899 176.094 -0.263 0.000 1.039 82 V CA -0.700 61.391 62.300 -0.348 0.000 0.913 82 V CB 1.668 33.110 31.823 -0.636 0.000 0.983 82 V HN 0.690 nan 8.190 nan 0.000 0.460 83 V N 3.693 123.475 119.914 -0.219 0.000 2.313 83 V HA 0.845 4.966 4.120 0.001 0.000 0.278 83 V C 0.474 176.418 176.094 -0.251 0.000 1.017 83 V CA 0.080 62.248 62.300 -0.221 0.000 0.823 83 V CB 0.650 32.326 31.823 -0.245 0.000 1.010 83 V HN 1.311 nan 8.190 nan 0.000 0.443 84 G N 4.029 112.754 108.800 -0.125 0.000 3.409 84 G HA2 0.210 4.171 3.960 0.001 0.000 0.686 84 G HA3 0.210 4.171 3.960 0.001 0.000 0.686 84 G C 0.404 175.295 174.900 -0.016 0.000 1.017 84 G CA -0.105 44.971 45.100 -0.039 0.000 0.854 84 G HN 1.386 nan 8.290 nan 0.000 0.508 85 A N 2.434 125.295 122.820 0.070 0.000 2.206 85 A HA 0.593 4.914 4.320 0.001 0.000 0.211 85 A C 1.953 179.798 177.584 0.435 0.000 1.158 85 A CA 2.073 54.269 52.037 0.265 0.000 0.761 85 A CB -0.710 18.485 19.000 0.326 0.000 0.801 85 A HN 3.062 nan 8.150 nan 0.000 0.473 86 T N -5.985 108.704 114.554 0.226 0.000 0.541 86 T HA -0.282 4.068 4.350 0.001 0.000 0.774 86 T C 0.405 175.260 174.700 0.259 0.000 0.992 86 T CA 0.827 63.043 62.100 0.193 0.000 4.077 86 T CB -1.579 67.438 68.868 0.247 0.000 2.303 86 T HN 0.545 nan 8.240 nan 0.000 0.398 87 W N 1.799 123.265 121.300 0.276 0.000 2.358 87 W HA 0.148 4.809 4.660 0.001 0.000 0.303 87 W C 1.958 178.672 176.519 0.326 0.000 1.208 87 W CA 1.480 59.038 57.345 0.356 0.000 1.274 87 W CB -0.265 29.492 29.460 0.495 0.000 1.138 87 W HN 1.226 nan 8.180 nan 0.000 0.515 88 T N -6.092 108.715 114.554 0.422 0.000 2.841 88 T HA 0.293 4.644 4.350 0.001 0.000 0.296 88 T C -2.366 172.366 174.700 0.054 0.000 1.166 88 T CA -1.816 60.400 62.100 0.193 0.000 1.007 88 T CB 1.812 70.724 68.868 0.073 0.000 1.253 88 T HN -0.463 nan 8.240 nan 0.000 0.511 89 P HA -0.039 nan 4.420 nan 0.000 0.218 89 P C 0.784 177.944 177.300 -0.233 0.000 1.148 89 P CA 1.063 64.116 63.100 -0.078 0.000 0.822 89 P CB -0.009 31.693 31.700 0.002 0.000 0.784 90 D N -1.233 119.062 120.400 -0.175 0.000 2.097 90 D HA -0.132 4.509 4.640 0.001 0.000 0.195 90 D C 2.052 178.146 176.300 -0.343 0.000 0.989 90 D CA 2.081 55.939 54.000 -0.236 0.000 0.827 90 D CB -1.115 39.595 40.800 -0.149 0.000 0.966 90 D HN 0.241 nan 8.370 nan 0.000 0.456 91 T N -1.174 113.183 114.554 -0.328 0.000 2.867 91 T HA -0.013 4.338 4.350 0.001 0.000 0.268 91 T C 2.064 176.631 174.700 -0.223 0.000 1.057 91 T CA 1.435 63.311 62.100 -0.372 0.000 1.136 91 T CB -0.349 68.381 68.868 -0.230 0.000 0.874 91 T HN 0.079 nan 8.240 nan 0.000 0.466 92 A N 2.171 124.829 122.820 -0.269 0.000 1.877 92 A HA -0.043 4.278 4.320 0.001 0.000 0.216 92 A C 2.529 179.624 177.584 -0.814 0.000 1.186 92 A CA 1.783 53.549 52.037 -0.451 0.000 0.620 92 A CB -0.855 17.653 19.000 -0.821 0.000 0.822 92 A HN 0.569 nan 8.150 nan 0.000 0.443 93 R N -0.487 119.326 120.500 -1.146 0.000 2.091 93 R HA -0.167 4.174 4.340 0.001 0.000 0.238 93 R C 1.913 177.969 176.300 -0.406 0.000 1.136 93 R CA 1.696 57.110 56.100 -1.143 0.000 0.959 93 R CB -0.222 29.528 30.300 -0.917 0.000 0.856 93 R HN 0.467 nan 8.270 nan 0.000 0.437 94 E N 0.758 120.791 120.200 -0.279 0.000 2.077 94 E HA -0.208 4.143 4.350 0.001 0.000 0.193 94 E C 1.961 178.564 176.600 0.006 0.000 0.989 94 E CA 0.969 57.310 56.400 -0.098 0.000 0.800 94 E CB -0.353 29.307 29.700 -0.066 0.000 0.746 94 E HN 0.277 nan 8.360 nan 0.000 0.452 95 L N 0.840 122.089 121.223 0.044 0.000 2.046 95 L HA -0.165 4.176 4.340 0.001 0.000 0.208 95 L C 2.338 179.376 176.870 0.280 0.000 1.077 95 L CA 1.976 56.929 54.840 0.189 0.000 0.747 95 L CB -0.781 41.459 42.059 0.301 0.000 0.896 95 L HN 0.248 nan 8.230 nan 0.000 0.432 96 H N -0.539 118.621 119.070 0.151 0.000 2.387 96 H HA -0.163 4.394 4.556 0.001 0.000 0.299 96 H C 2.017 177.428 175.328 0.138 0.000 1.090 96 H CA 1.423 57.609 56.048 0.231 0.000 1.332 96 H CB 0.329 30.242 29.762 0.252 0.000 1.386 96 H HN 0.378 nan 8.280 nan 0.000 0.516 97 K N 0.293 120.725 120.400 0.053 0.000 2.057 97 K HA -0.119 4.202 4.320 0.001 0.000 0.207 97 K C 2.357 178.976 176.600 0.031 0.000 1.049 97 K CA 1.069 57.343 56.287 -0.021 0.000 0.931 97 K CB 0.045 32.531 32.500 -0.024 0.000 0.714 97 K HN 0.314 nan 8.250 nan 0.000 0.440 98 L N 0.761 122.034 121.223 0.083 0.000 2.046 98 L HA -0.179 4.162 4.340 0.001 0.000 0.208 98 L C 2.355 179.300 176.870 0.125 0.000 1.077 98 L CA 1.083 55.983 54.840 0.099 0.000 0.747 98 L CB -0.434 41.699 42.059 0.123 0.000 0.896 98 L HN 0.165 nan 8.230 nan 0.000 0.432 99 I N -0.579 120.105 120.570 0.190 0.000 2.226 99 I HA -0.231 3.940 4.170 0.001 0.000 0.245 99 I C 1.580 177.814 176.117 0.195 0.000 1.100 99 I CA 1.042 62.501 61.300 0.265 0.000 1.374 99 I CB -0.211 37.980 38.000 0.319 0.000 1.057 99 I HN 0.202 nan 8.210 nan 0.000 0.413 103 V N -0.148 119.729 119.914 -0.062 0.000 2.922 103 V HA 0.202 4.323 4.120 0.001 0.000 0.242 103 V C 0.501 176.457 176.094 -0.229 0.000 1.094 103 V CA 0.993 63.167 62.300 -0.210 0.000 1.106 103 V CB 1.348 32.912 31.823 -0.431 0.000 0.799 103 V HN 0.171 nan 8.190 nan 0.000 0.474 104 S N -0.336 115.318 115.700 -0.076 0.000 2.540 104 S HA 0.417 4.888 4.470 0.001 0.000 0.275 104 S C 0.552 175.189 174.600 0.062 0.000 1.123 104 S CA -0.674 57.522 58.200 -0.007 0.000 0.907 104 S CB 1.787 65.059 63.200 0.119 0.000 1.081 104 S HN 0.433 nan 8.310 nan 0.000 0.476 105 R N 2.759 123.286 120.500 0.045 0.000 2.297 105 R HA 0.291 4.632 4.340 0.001 0.000 0.197 105 R C 0.319 176.668 176.300 0.081 0.000 0.943 105 R CA 0.023 56.156 56.100 0.056 0.000 1.038 105 R CB -0.086 30.233 30.300 0.032 0.000 0.957 105 R HN 0.372 nan 8.270 nan 0.000 0.484 109 V N 2.697 122.648 119.914 0.061 0.000 2.415 109 V HA 0.041 4.162 4.120 0.001 0.000 0.267 109 V C 2.001 178.069 176.094 -0.044 0.000 1.042 109 V CA 0.076 62.360 62.300 -0.027 0.000 1.000 109 V CB 0.198 31.980 31.823 -0.068 0.000 1.015 109 V HN 0.480 nan 8.190 nan 0.000 0.478 110 L N 3.839 125.029 121.223 -0.055 0.000 2.127 110 L HA 0.182 4.523 4.340 0.001 0.000 0.203 110 L C 1.027 177.857 176.870 -0.067 0.000 1.080 110 L CA 0.957 55.774 54.840 -0.040 0.000 0.768 110 L CB 0.039 42.086 42.059 -0.019 0.000 0.924 110 L HN 0.852 nan 8.230 nan 0.000 0.444 111 E N -1.046 119.083 120.200 -0.119 0.000 2.388 111 E HA 0.449 4.799 4.350 0.001 0.000 0.280 111 E C -1.604 174.846 176.600 -0.249 0.000 1.019 111 E CA -0.678 55.639 56.400 -0.138 0.000 0.806 111 E CB 2.334 31.990 29.700 -0.073 0.000 1.246 111 E HN -0.226 nan 8.360 nan 0.000 0.443 112 V N 2.221 121.973 119.914 -0.270 0.000 2.588 112 V HA 0.434 4.555 4.120 0.001 0.000 0.304 112 V C -0.112 175.876 176.094 -0.177 0.000 1.042 112 V CA -0.727 61.346 62.300 -0.378 0.000 0.877 112 V CB 1.538 32.936 31.823 -0.708 0.000 0.996 112 V HN 0.616 nan 8.190 nan 0.000 0.425 113 I N 4.174 124.671 120.570 -0.121 0.000 2.315 113 I HA 0.346 4.517 4.170 0.001 0.000 0.291 113 I C -0.070 176.050 176.117 0.005 0.000 1.006 113 I CA -0.420 60.879 61.300 -0.002 0.000 1.265 113 I CB 1.080 39.113 38.000 0.055 0.000 1.387 113 I HN 0.549 nan 8.210 nan 0.000 0.475 114 N N 5.104 123.829 118.700 0.041 0.000 2.415 114 N HA 0.065 4.806 4.740 0.001 0.000 0.250 114 N C 1.153 176.713 175.510 0.082 0.000 1.127 114 N CA -0.056 53.033 53.050 0.065 0.000 0.945 114 N CB 1.131 39.662 38.487 0.074 0.000 1.196 114 N HN 0.642 nan 8.380 nan 0.000 0.499 115 T N -1.278 113.318 114.554 0.070 0.000 3.055 115 T HA -0.050 4.301 4.350 0.001 0.000 0.265 115 T C 0.632 175.334 174.700 0.003 0.000 1.111 115 T CA 0.442 62.571 62.100 0.048 0.000 1.118 115 T CB -0.128 68.790 68.868 0.083 0.000 0.909 115 T HN 0.605 nan 8.240 nan 0.000 0.501 116 N N 0.078 118.789 118.700 0.019 0.000 3.243 116 N HA 0.238 4.979 4.740 0.001 0.000 0.280 116 N C 0.059 175.634 175.510 0.109 0.000 1.545 116 N CA -0.946 52.112 53.050 0.014 0.000 0.854 116 N CB 0.207 38.606 38.487 -0.145 0.000 1.612 116 N HN 0.153 nan 8.380 nan 0.000 0.577 117 Y N -2.122 118.229 120.300 0.085 0.000 2.490 117 Y HA 0.433 4.984 4.550 0.001 0.000 0.281 117 Y C 0.048 176.227 175.900 0.465 0.000 1.174 117 Y CA -0.450 57.790 58.100 0.234 0.000 1.295 117 Y CB -0.558 38.031 38.460 0.216 0.000 1.062 117 Y HN 0.400 nan 8.280 nan 0.000 0.522 118 H N 0.787 119.723 119.070 -0.223 0.000 2.603 118 H HA 0.038 4.595 4.556 0.001 0.000 0.370 118 H C 1.206 176.617 175.328 0.138 0.000 1.225 118 H CA 0.253 56.194 56.048 -0.178 0.000 1.410 118 H CB 1.443 31.070 29.762 -0.225 0.000 1.495 118 H HN 0.352 nan 8.280 nan 0.000 0.602 119 T N -1.278 113.365 114.554 0.149 0.000 2.759 119 T HA -0.227 4.124 4.350 0.001 0.000 0.269 119 T C 1.380 176.197 174.700 0.195 0.000 1.042 119 T CA 1.479 63.728 62.100 0.248 0.000 1.140 119 T CB -0.252 68.640 68.868 0.041 0.000 0.864 119 T HN 0.723 nan 8.240 nan 0.000 0.455 120 D N 0.976 121.227 120.400 -0.249 0.000 2.312 120 D HA -0.095 4.545 4.640 0.001 0.000 0.211 120 D C 1.977 178.093 176.300 -0.306 0.000 0.964 120 D CA 0.510 54.014 54.000 -0.827 0.000 0.877 120 D CB -0.217 39.748 40.800 -1.392 0.000 0.924 120 D HN 0.264 nan 8.370 nan 0.000 0.515 121 R N -0.252 120.222 120.500 -0.044 0.000 2.335 121 R HA 0.443 4.784 4.340 0.001 0.000 0.210 121 R C 1.113 177.493 176.300 0.133 0.000 0.892 121 R CA 0.741 56.863 56.100 0.038 0.000 1.048 121 R CB 0.449 30.772 30.300 0.038 0.000 1.067 121 R HN 0.296 nan 8.270 nan 0.000 0.524 122 A N -0.592 122.370 122.820 0.236 0.000 2.600 122 A HA 0.321 4.641 4.320 0.001 0.000 0.252 122 A C 1.695 179.481 177.584 0.336 0.000 1.200 122 A CA 0.420 52.608 52.037 0.250 0.000 0.981 122 A CB 0.170 19.296 19.000 0.209 0.000 1.207 122 A HN 0.201 nan 8.150 nan 0.000 0.577 123 G N 0.350 109.441 108.800 0.486 0.000 2.448 123 G HA2 0.046 4.007 3.960 0.001 0.000 0.219 123 G HA3 0.046 4.007 3.960 0.001 0.000 0.219 123 G C 1.322 176.438 174.900 0.361 0.000 1.127 123 G CA 1.296 46.738 45.100 0.570 0.000 0.766 123 G HN 0.704 nan 8.290 nan 0.000 0.552 124 G N 0.475 109.470 108.800 0.326 0.000 2.744 124 G HA2 -0.108 3.853 3.960 0.001 0.000 0.211 124 G HA3 -0.108 3.853 3.960 0.001 0.000 0.211 124 G C 1.552 176.573 174.900 0.202 0.000 1.143 124 G CA 0.530 45.766 45.100 0.226 0.000 0.788 124 G HN 0.315 nan 8.290 nan 0.000 0.534 125 N N 1.825 120.688 118.700 0.271 0.000 2.091 125 N HA -0.189 4.552 4.740 0.001 0.000 0.193 125 N C 2.496 178.078 175.510 0.119 0.000 1.021 125 N CA 1.462 54.653 53.050 0.234 0.000 0.862 125 N CB -0.533 37.996 38.487 0.070 0.000 1.018 125 N HN 0.318 nan 8.380 nan 0.000 0.429 126 A N 0.024 122.879 122.820 0.057 0.000 1.917 126 A HA -0.233 4.088 4.320 0.001 0.000 0.219 126 A C 2.214 179.789 177.584 -0.015 0.000 1.182 126 A CA 1.554 53.603 52.037 0.019 0.000 0.633 126 A CB -1.075 17.944 19.000 0.033 0.000 0.819 126 A HN 0.475 nan 8.150 nan 0.000 0.448 127 Y N -1.157 119.033 120.300 -0.183 0.000 2.163 127 Y HA -0.211 4.339 4.550 0.001 0.000 0.288 127 Y C 2.130 177.859 175.900 -0.284 0.000 1.136 127 Y CA 1.754 59.667 58.100 -0.312 0.000 1.147 127 Y CB -0.505 37.635 38.460 -0.534 0.000 0.987 127 Y HN 0.465 nan 8.280 nan 0.000 0.509 128 W N 0.892 122.178 121.300 -0.023 0.000 2.358 128 W HA -0.175 4.486 4.660 0.001 0.000 0.303 128 W C 2.305 178.715 176.519 -0.182 0.000 1.208 128 W CA 0.846 58.116 57.345 -0.125 0.000 1.274 128 W CB -0.216 29.227 29.460 -0.028 0.000 1.138 128 W HN -0.180 nan 8.180 nan 0.000 0.515 129 K N 0.568 121.006 120.400 0.063 0.000 2.063 129 K HA -0.175 4.146 4.320 0.001 0.000 0.208 129 K C 2.110 178.660 176.600 -0.084 0.000 1.048 129 K CA 1.916 58.197 56.287 -0.012 0.000 0.928 129 K CB -1.259 31.231 32.500 -0.017 0.000 0.713 129 K HN 0.280 nan 8.250 nan 0.000 0.442 130 S N 1.141 116.741 115.700 -0.167 0.000 2.419 130 S HA -0.095 4.375 4.470 0.001 0.000 0.233 130 S C 1.438 175.905 174.600 -0.222 0.000 1.016 130 S CA 0.453 58.533 58.200 -0.199 0.000 0.974 130 S CB -0.773 62.283 63.200 -0.240 0.000 0.786 130 S HN 0.369 nan 8.310 nan 0.000 0.492 134 A N 0.968 123.786 122.820 -0.002 0.000 2.401 134 A HA 0.658 4.979 4.320 0.001 0.000 0.259 134 A C 0.512 178.088 177.584 -0.012 0.000 1.103 134 A CA -0.057 51.979 52.037 -0.003 0.000 0.789 134 A CB 0.404 19.422 19.000 0.031 0.000 1.035 134 A HN 0.288 nan 8.150 nan 0.000 0.491 135 K N 0.783 121.159 120.400 -0.040 0.000 2.355 135 K HA 0.361 4.682 4.320 0.001 0.000 0.270 135 K C -0.805 175.760 176.600 -0.058 0.000 1.003 135 K CA -0.027 56.229 56.287 -0.050 0.000 0.957 135 K CB 0.799 33.263 32.500 -0.059 0.000 0.939 135 K HN 0.362 nan 8.250 nan 0.000 0.482 136 V N 3.571 123.453 119.914 -0.053 0.000 2.357 136 V HA 0.237 4.358 4.120 0.001 0.000 0.284 136 V C -0.504 175.547 176.094 -0.071 0.000 1.018 136 V CA -0.847 61.423 62.300 -0.049 0.000 0.841 136 V CB 1.535 33.350 31.823 -0.013 0.000 0.991 136 V HN 0.432 nan 8.190 nan 0.000 0.437 137 V N 4.637 124.514 119.914 -0.061 0.000 2.495 137 V HA 0.874 4.995 4.120 0.001 0.000 0.298 137 V C 0.043 176.125 176.094 -0.019 0.000 1.031 137 V CA -0.168 62.088 62.300 -0.073 0.000 0.871 137 V CB 1.884 33.690 31.823 -0.028 0.000 0.988 137 V HN 1.035 nan 8.190 nan 0.000 0.432 138 S N 1.979 117.642 115.700 -0.061 0.000 2.643 138 S HA 0.662 5.133 4.470 0.001 0.000 0.270 138 S C -0.323 174.281 174.600 0.007 0.000 1.166 138 S CA -0.241 57.979 58.200 0.033 0.000 0.815 138 S CB 1.829 65.048 63.200 0.031 0.000 1.139 138 S HN 1.010 nan 8.310 nan 0.000 0.472 139 T N -0.787 113.836 114.554 0.114 0.000 2.828 139 T HA 0.416 4.767 4.350 0.001 0.000 0.290 139 T C 1.143 175.845 174.700 0.004 0.000 1.019 139 T CA -0.205 61.951 62.100 0.093 0.000 1.031 139 T CB 0.824 69.766 68.868 0.122 0.000 1.001 139 T HN 0.855 nan 8.240 nan 0.000 0.531 140 R N 0.644 121.131 120.500 -0.022 0.000 2.091 140 R HA -0.163 4.178 4.340 0.001 0.000 0.238 140 R C 2.505 178.775 176.300 -0.050 0.000 1.136 140 R CA 2.256 58.327 56.100 -0.049 0.000 0.959 140 R CB -1.029 29.239 30.300 -0.054 0.000 0.856 140 R HN 0.898 nan 8.270 nan 0.000 0.437 141 Q N -0.721 119.044 119.800 -0.058 0.000 2.061 141 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 141 Q C 1.547 177.524 176.000 -0.039 0.000 0.984 141 Q CA 2.429 58.190 55.803 -0.070 0.000 0.846 141 Q CB -0.207 28.466 28.738 -0.109 0.000 0.902 141 Q HN 0.450 nan 8.270 nan 0.000 0.421 142 T N 0.850 115.409 114.554 0.008 0.000 2.720 142 T HA -0.176 4.175 4.350 0.001 0.000 0.268 142 T C 1.719 176.443 174.700 0.040 0.000 1.037 142 T CA 1.353 63.494 62.100 0.069 0.000 1.144 142 T CB -0.251 68.679 68.868 0.104 0.000 0.864 142 T HN 0.294 nan 8.240 nan 0.000 0.444 143 R N 0.868 121.368 120.500 -0.002 0.000 2.081 143 R HA -0.133 4.208 4.340 0.001 0.000 0.235 143 R C 1.769 178.042 176.300 -0.045 0.000 1.131 143 R CA 1.767 57.851 56.100 -0.026 0.000 0.960 143 R CB -0.366 29.904 30.300 -0.051 0.000 0.856 143 R HN 0.325 nan 8.270 nan 0.000 0.436 144 D N 0.679 121.042 120.400 -0.061 0.000 2.117 144 D HA -0.132 4.509 4.640 0.001 0.000 0.198 144 D C 2.054 178.286 176.300 -0.114 0.000 0.982 144 D CA 0.941 54.896 54.000 -0.075 0.000 0.828 144 D CB -0.217 40.538 40.800 -0.074 0.000 0.967 144 D HN 0.246 nan 8.370 nan 0.000 0.464 145 L N 0.201 121.318 121.223 -0.177 0.000 2.093 145 L HA -0.094 4.247 4.340 0.001 0.000 0.208 145 L C 2.533 179.158 176.870 -0.408 0.000 1.085 145 L CA 0.636 55.243 54.840 -0.387 0.000 0.755 145 L CB -0.239 41.456 42.059 -0.605 0.000 0.904 145 L HN 0.059 nan 8.230 nan 0.000 0.435 146 M N -0.067 119.449 119.600 -0.141 0.000 2.117 146 M HA -0.265 4.216 4.480 0.001 0.000 0.262 146 M C 2.379 178.737 176.300 0.097 0.000 1.065 146 M CA 1.782 57.151 55.300 0.116 0.000 1.114 146 M CB -0.041 32.641 32.600 0.136 0.000 1.361 146 M HN 0.078 nan 8.290 nan 0.000 0.408 147 K N -0.250 120.154 120.400 0.006 0.000 2.057 147 K HA -0.173 4.147 4.320 0.001 0.000 0.207 147 K C 1.921 178.542 176.600 0.035 0.000 1.049 147 K CA 2.028 58.323 56.287 0.014 0.000 0.931 147 K CB -0.101 32.386 32.500 -0.020 0.000 0.714 147 K HN 0.508 nan 8.250 nan 0.000 0.440 148 S N -0.450 115.243 115.700 -0.012 0.000 2.395 148 S HA -0.050 4.420 4.470 0.001 0.000 0.225 148 S C 0.890 175.501 174.600 0.018 0.000 1.027 148 S CA 1.194 59.387 58.200 -0.012 0.000 0.965 148 S CB 0.090 63.256 63.200 -0.057 0.000 0.812 148 S HN 0.288 nan 8.310 nan 0.000 0.482 149 D N -0.804 119.605 120.400 0.014 0.000 2.503 149 D HA 0.217 4.858 4.640 0.001 0.000 0.218 149 D C 0.812 177.272 176.300 0.267 0.000 1.183 149 D CA -0.334 53.711 54.000 0.076 0.000 0.827 149 D CB -0.187 40.580 40.800 -0.055 0.000 1.034 149 D HN 0.439 nan 8.370 nan 0.000 0.510 150 W N 1.905 123.280 121.300 0.125 0.000 2.355 150 W HA -0.217 4.444 4.660 0.001 0.000 0.309 150 W C 1.798 178.403 176.519 0.143 0.000 1.206 150 W CA 1.717 59.173 57.345 0.185 0.000 1.284 150 W CB 0.014 29.563 29.460 0.148 0.000 1.145 150 W HN 0.053 nan 8.180 nan 0.000 0.502 151 A N 0.935 123.850 122.820 0.158 0.000 1.908 151 A HA -0.266 4.055 4.320 0.001 0.000 0.218 151 A C 1.669 179.230 177.584 -0.038 0.000 1.181 151 A CA 2.255 54.310 52.037 0.029 0.000 0.627 151 A CB -0.884 18.174 19.000 0.096 0.000 0.818 151 A HN 0.417 nan 8.150 nan 0.000 0.445 152 E N -0.713 119.495 120.200 0.013 0.000 2.072 152 E HA -0.116 4.235 4.350 0.001 0.000 0.191 152 E C 1.806 178.392 176.600 -0.023 0.000 0.985 152 E CA 1.145 57.553 56.400 0.013 0.000 0.801 152 E CB -0.287 29.437 29.700 0.040 0.000 0.750 152 E HN 0.587 nan 8.360 nan 0.000 0.452 153 I N 0.041 120.570 120.570 -0.068 0.000 2.394 153 I HA -0.182 3.989 4.170 0.001 0.000 0.251 153 I C 1.811 177.761 176.117 -0.280 0.000 1.136 153 I CA 0.848 62.034 61.300 -0.190 0.000 1.425 153 I CB 0.030 37.868 38.000 -0.271 0.000 1.079 153 I HN -0.059 nan 8.210 nan 0.000 0.425 154 V N 1.039 120.693 119.914 -0.433 0.000 2.295 154 V HA -0.285 3.836 4.120 0.001 0.000 0.246 154 V C 2.750 178.746 176.094 -0.164 0.000 1.049 154 V CA 1.823 63.894 62.300 -0.381 0.000 1.024 154 V CB -1.498 30.051 31.823 -0.457 0.000 0.648 154 V HN 0.544 nan 8.190 nan 0.000 0.447 155 A N -0.428 122.333 122.820 -0.099 0.000 1.892 155 A HA -0.293 4.028 4.320 0.001 0.000 0.218 155 A C 2.142 179.709 177.584 -0.029 0.000 1.188 155 A CA 2.333 54.347 52.037 -0.039 0.000 0.631 155 A CB -0.805 18.194 19.000 -0.002 0.000 0.822 155 A HN 0.556 nan 8.150 nan 0.000 0.447 156 F N 1.284 121.147 119.950 -0.145 0.000 2.186 156 F HA -0.125 4.402 4.527 0.001 0.000 0.299 156 F C 2.443 178.142 175.800 -0.168 0.000 1.090 156 F CA 2.152 60.070 58.000 -0.136 0.000 1.307 156 F CB -0.497 38.419 39.000 -0.141 0.000 1.019 156 F HN 0.212 nan 8.300 nan 0.000 0.489 157 T N 0.432 114.893 114.554 -0.156 0.000 2.746 157 T HA -0.192 4.158 4.350 0.001 0.000 0.267 157 T C 1.938 176.424 174.700 -0.357 0.000 1.039 157 T CA 1.683 63.583 62.100 -0.335 0.000 1.142 157 T CB -0.302 68.241 68.868 -0.541 0.000 0.866 157 T HN 0.249 nan 8.240 nan 0.000 0.444 158 R N 0.685 121.047 120.500 -0.230 0.000 2.235 158 R HA 0.078 4.418 4.340 0.001 0.000 0.213 158 R C 2.432 178.635 176.300 -0.161 0.000 1.059 158 R CA 0.540 56.559 56.100 -0.136 0.000 0.997 158 R CB 0.031 30.304 30.300 -0.044 0.000 0.884 158 R HN 0.235 nan 8.270 nan 0.000 0.462 159 K N -0.249 120.007 120.400 -0.241 0.000 2.002 159 K HA -0.066 4.254 4.320 0.001 0.000 0.209 159 K C 2.084 178.537 176.600 -0.245 0.000 1.048 159 K CA 1.768 57.906 56.287 -0.249 0.000 0.930 159 K CB -0.500 31.785 32.500 -0.358 0.000 0.714 159 K HN 0.302 nan 8.250 nan 0.000 0.438 160 G N 0.469 109.072 108.800 -0.327 0.000 2.494 160 G HA2 0.015 3.975 3.960 0.001 0.000 0.216 160 G HA3 0.015 3.975 3.960 0.001 0.000 0.216 160 G C 0.717 175.519 174.900 -0.165 0.000 1.140 160 G CA 0.038 44.996 45.100 -0.237 0.000 0.801 160 G HN 0.137 nan 8.290 nan 0.000 0.536 161 L N 0.854 121.968 121.223 -0.182 0.000 2.495 161 L HA 0.305 4.646 4.340 0.001 0.000 0.248 161 L C -1.929 174.904 176.870 -0.061 0.000 1.229 161 L CA -1.542 53.228 54.840 -0.117 0.000 0.942 161 L CB 2.512 44.446 42.059 -0.207 0.000 1.242 161 L HN -0.112 nan 8.230 nan 0.000 0.484 162 P HA -0.200 nan 4.420 nan 0.000 0.219 162 P C 1.314 178.626 177.300 0.021 0.000 1.146 162 P CA 1.033 64.122 63.100 -0.017 0.000 0.808 162 P CB 0.200 31.888 31.700 -0.021 0.000 0.779 163 E N -0.833 119.399 120.200 0.052 0.000 2.338 163 E HA -0.192 4.159 4.350 0.001 0.000 0.197 163 E C 0.418 177.089 176.600 0.119 0.000 1.007 163 E CA 0.257 56.714 56.400 0.095 0.000 0.849 163 E CB -1.122 28.659 29.700 0.135 0.000 0.774 163 E HN 0.298 nan 8.360 nan 0.000 0.506 164 Y N 4.080 124.321 120.300 -0.099 0.000 2.511 164 Y HA 0.113 4.664 4.550 0.001 0.000 0.332 164 Y C -1.965 173.856 175.900 -0.133 0.000 1.177 164 Y CA -2.039 55.889 58.100 -0.286 0.000 1.422 164 Y CB 0.525 38.674 38.460 -0.519 0.000 1.271 164 Y HN -0.048 nan 8.280 nan 0.000 0.550 165 P HA -0.006 nan 4.420 nan 0.000 0.274 165 P C -0.991 176.220 177.300 -0.147 0.000 1.231 165 P CA -0.205 62.723 63.100 -0.287 0.000 0.790 165 P CB 0.825 32.351 31.700 -0.291 0.000 0.951 166 D N 2.093 122.478 120.400 -0.026 0.000 2.551 166 D HA 0.144 4.785 4.640 0.001 0.000 0.223 166 D C -0.100 176.252 176.300 0.086 0.000 1.144 166 D CA -0.057 53.967 54.000 0.040 0.000 1.025 166 D CB -1.005 39.817 40.800 0.036 0.000 1.085 166 D HN 0.217 nan 8.370 nan 0.000 0.506 167 L N 4.053 125.363 121.223 0.145 0.000 2.410 167 L HA 0.280 4.621 4.340 0.001 0.000 0.273 167 L C -1.513 175.619 176.870 0.437 0.000 1.144 167 L CA -1.526 53.475 54.840 0.269 0.000 0.863 167 L CB 0.498 42.804 42.059 0.411 0.000 1.140 167 L HN 0.206 nan 8.230 nan 0.000 0.463 168 P HA 0.032 nan 4.420 nan 0.000 0.272 168 P C -0.544 176.909 177.300 0.256 0.000 1.240 168 P CA -0.728 62.543 63.100 0.284 0.000 0.791 168 P CB 0.874 32.656 31.700 0.136 0.000 0.978 169 L N 1.992 123.278 121.223 0.104 0.000 2.499 169 L HA 0.124 4.465 4.340 0.001 0.000 0.273 169 L C -0.673 176.028 176.870 -0.282 0.000 1.195 169 L CA 0.370 55.014 54.840 -0.327 0.000 0.882 169 L CB -0.054 41.936 42.059 -0.115 0.000 1.133 169 L HN 0.055 nan 8.230 nan 0.000 0.483 170 V N 7.151 126.796 119.914 -0.449 0.000 2.419 170 V HA 0.339 4.460 4.120 0.001 0.000 0.287 170 V C 0.089 176.023 176.094 -0.267 0.000 1.017 170 V CA -0.623 61.525 62.300 -0.253 0.000 0.844 170 V CB 1.274 33.002 31.823 -0.158 0.000 1.011 170 V HN 0.638 nan 8.190 nan 0.000 0.429 171 L N 6.366 127.481 121.223 -0.180 0.000 2.418 171 L HA 0.444 4.785 4.340 0.001 0.000 0.265 171 L C -2.123 174.684 176.870 -0.104 0.000 1.143 171 L CA -1.735 53.019 54.840 -0.144 0.000 0.809 171 L CB 1.267 43.261 42.059 -0.108 0.000 1.124 171 L HN 0.361 nan 8.230 nan 0.000 0.456 172 P HA -0.010 nan 4.420 nan 0.000 0.267 172 P C -0.581 176.664 177.300 -0.091 0.000 1.200 172 P CA 0.045 63.098 63.100 -0.079 0.000 0.772 172 P CB 0.348 32.003 31.700 -0.075 0.000 0.855 173 N N 0.626 119.270 118.700 -0.093 0.000 2.184 173 N HA 0.054 4.795 4.740 0.001 0.000 0.206 173 N C -0.751 174.677 175.510 -0.137 0.000 1.151 173 N CA 0.145 53.135 53.050 -0.101 0.000 0.878 173 N CB 0.115 38.556 38.487 -0.078 0.000 1.014 173 N HN 0.082 nan 8.380 nan 0.000 0.512 174 V N 1.336 121.144 119.914 -0.176 0.000 2.349 174 V HA 0.433 4.554 4.120 0.001 0.000 0.284 174 V C -0.757 175.100 176.094 -0.395 0.000 1.014 174 V CA -0.817 61.312 62.300 -0.285 0.000 0.826 174 V CB 1.737 33.403 31.823 -0.262 0.000 1.009 174 V HN -0.072 nan 8.190 nan 0.000 0.431 175 V N 4.746 124.401 119.914 -0.431 0.000 2.444 175 V HA 0.525 4.646 4.120 0.001 0.000 0.294 175 V C -0.461 175.359 176.094 -0.457 0.000 1.022 175 V CA -0.687 61.397 62.300 -0.359 0.000 0.850 175 V CB 1.703 33.406 31.823 -0.200 0.000 0.992 175 V HN 0.767 nan 8.190 nan 0.000 0.426 176 H N 2.783 121.696 119.070 -0.261 0.000 2.472 176 H HA 0.324 4.881 4.556 0.001 0.000 0.338 176 H C 0.133 175.409 175.328 -0.085 0.000 1.133 176 H CA -0.596 55.317 56.048 -0.225 0.000 1.216 176 H CB 2.241 31.744 29.762 -0.432 0.000 1.497 176 H HN 0.623 nan 8.280 nan 0.000 0.500 177 D N 1.931 122.376 120.400 0.075 0.000 2.178 177 D HA -0.043 4.597 4.640 0.001 0.000 0.201 177 D C 1.426 177.765 176.300 0.065 0.000 0.980 177 D CA 1.174 55.200 54.000 0.044 0.000 0.842 177 D CB 0.553 41.373 40.800 0.034 0.000 0.948 177 D HN 0.743 nan 8.370 nan 0.000 0.472 178 G N -0.646 108.235 108.800 0.134 0.000 3.000 178 G HA2 0.179 4.140 3.960 0.001 0.000 0.170 178 G HA3 0.179 4.140 3.960 0.001 0.000 0.170 178 G C -1.270 173.776 174.900 0.242 0.000 1.160 178 G CA -0.535 44.648 45.100 0.138 0.000 0.945 178 G HN -0.163 nan 8.290 nan 0.000 0.593 179 D N 0.685 121.198 120.400 0.187 0.000 2.372 179 D HA 0.543 5.184 4.640 0.001 0.000 0.243 179 D C -0.335 176.058 176.300 0.155 0.000 1.121 179 D CA 0.609 54.697 54.000 0.148 0.000 0.898 179 D CB 0.949 41.819 40.800 0.116 0.000 1.202 179 D HN 0.380 nan 8.370 nan 0.000 0.428 180 F N -2.279 117.608 119.950 -0.105 0.000 2.686 180 F HA 0.598 5.126 4.527 0.001 0.000 0.311 180 F C -0.581 175.101 175.800 -0.198 0.000 1.128 180 F CA -1.113 56.738 58.000 -0.249 0.000 0.946 180 F CB 1.187 39.765 39.000 -0.704 0.000 1.336 180 F HN 0.219 nan 8.300 nan 0.000 0.457 181 T N 0.213 114.749 114.554 -0.030 0.000 2.930 181 T HA 0.884 5.235 4.350 0.001 0.000 0.290 181 T C -1.184 173.521 174.700 0.008 0.000 1.052 181 T CA -0.731 61.318 62.100 -0.086 0.000 1.017 181 T CB 2.053 70.877 68.868 -0.074 0.000 1.137 181 T HN 0.751 nan 8.240 nan 0.000 0.511 182 L N 0.437 121.620 121.223 -0.066 0.000 2.322 182 L HA 0.615 4.956 4.340 0.001 0.000 0.252 182 L C -0.150 176.650 176.870 -0.118 0.000 1.055 182 L CA -1.058 53.754 54.840 -0.047 0.000 0.849 182 L CB 0.986 43.026 42.059 -0.032 0.000 1.446 182 L HN 0.684 nan 8.230 nan 0.000 0.416 183 Q N 0.768 120.519 119.800 -0.082 0.000 2.460 183 Q HA -0.228 4.113 4.340 0.001 0.000 0.311 183 Q C -0.519 175.451 176.000 -0.050 0.000 1.396 183 Q CA 1.085 56.840 55.803 -0.080 0.000 0.838 183 Q CB -1.536 27.032 28.738 -0.284 0.000 1.140 183 Q HN 0.889 nan 8.270 nan 0.000 0.415 184 E N -2.202 117.989 120.200 -0.016 0.000 2.389 184 E HA -0.282 4.069 4.350 0.001 0.000 0.243 184 E C 0.808 177.397 176.600 -0.018 0.000 1.154 184 E CA 0.790 57.189 56.400 -0.001 0.000 0.723 184 E CB -1.809 27.907 29.700 0.027 0.000 1.261 184 E HN 0.940 nan 8.360 nan 0.000 0.390 185 G N -0.160 108.612 108.800 -0.046 0.000 2.184 185 G HA2 -0.381 3.579 3.960 0.001 0.000 0.264 185 G HA3 -0.381 3.579 3.960 0.001 0.000 0.264 185 G C 0.810 175.655 174.900 -0.091 0.000 0.975 185 G CA 0.673 45.739 45.100 -0.057 0.000 0.642 185 G HN 0.191 nan 8.290 nan 0.000 0.536 186 K N -0.317 120.002 120.400 -0.135 0.000 2.404 186 K HA 0.396 4.717 4.320 0.001 0.000 0.194 186 K C 0.634 177.040 176.600 -0.324 0.000 1.023 186 K CA 0.402 56.590 56.287 -0.164 0.000 1.094 186 K CB 0.866 33.322 32.500 -0.074 0.000 0.841 186 K HN 0.429 nan 8.250 nan 0.000 0.523 187 V N 2.051 121.729 119.914 -0.395 0.000 2.482 187 V HA 0.363 4.484 4.120 0.001 0.000 0.295 187 V C -0.488 175.372 176.094 -0.390 0.000 1.026 187 V CA -0.889 61.097 62.300 -0.523 0.000 0.856 187 V CB 1.914 33.423 31.823 -0.523 0.000 1.001 187 V HN 0.039 nan 8.190 nan 0.000 0.424 188 R N 3.320 123.592 120.500 -0.380 0.000 2.388 188 R HA 0.775 5.116 4.340 0.001 0.000 0.314 188 R C -0.438 175.724 176.300 -0.230 0.000 0.959 188 R CA -0.421 55.549 56.100 -0.216 0.000 0.851 188 R CB 2.221 32.517 30.300 -0.006 0.000 1.168 188 R HN 0.778 nan 8.270 nan 0.000 0.472 189 A N 4.217 126.736 122.820 -0.502 0.000 2.290 189 A HA 0.736 5.057 4.320 0.001 0.000 0.310 189 A C -0.611 176.780 177.584 -0.322 0.000 1.202 189 A CA -0.501 51.159 52.037 -0.629 0.000 0.837 189 A CB 0.216 18.404 19.000 -1.353 0.000 1.139 189 A HN 0.704 nan 8.150 nan 0.000 0.509 190 F N 0.375 120.222 119.950 -0.172 0.000 2.631 190 F HA 0.649 5.177 4.527 0.001 0.000 0.308 190 F C -1.283 174.590 175.800 0.123 0.000 1.097 190 F CA -1.389 56.597 58.000 -0.023 0.000 0.952 190 F CB 1.113 40.098 39.000 -0.025 0.000 1.307 190 F HN 0.567 nan 8.300 nan 0.000 0.450 191 Y N 2.213 122.645 120.300 0.220 0.000 2.330 191 Y HA 0.691 5.242 4.550 0.001 0.000 0.336 191 Y C -0.128 175.944 175.900 0.286 0.000 1.036 191 Y CA -0.609 57.580 58.100 0.148 0.000 1.125 191 Y CB 2.039 40.551 38.460 0.087 0.000 1.194 191 Y HN 0.967 nan 8.280 nan 0.000 0.469 192 A N 4.249 126.923 122.820 -0.243 0.000 2.609 192 A HA 0.668 4.989 4.320 0.001 0.000 0.286 192 A C 0.570 177.878 177.584 -0.459 0.000 1.138 192 A CA 0.259 52.205 52.037 -0.152 0.000 0.960 192 A CB -0.712 18.431 19.000 0.237 0.000 1.208 192 A HN 1.694 nan 8.150 nan 0.000 0.541 193 G N 0.053 108.114 108.800 -1.230 0.000 2.479 193 G HA2 0.098 4.059 3.960 0.001 0.000 0.686 193 G HA3 0.098 4.059 3.960 0.001 0.000 0.686 193 G C -3.423 171.207 174.900 -0.449 0.000 1.295 193 G CA -0.445 44.199 45.100 -0.761 0.000 0.922 193 G HN 0.224 nan 8.290 nan 0.000 0.582 194 P HA 0.599 nan 4.420 nan 0.000 0.274 194 P C 0.385 177.539 177.300 -0.245 0.000 1.231 194 P CA 0.939 63.972 63.100 -0.111 0.000 0.790 194 P CB 1.817 33.507 31.700 -0.017 0.000 0.951 195 A N 1.690 124.297 122.820 -0.355 0.000 1.729 195 A HA 0.117 4.438 4.320 0.001 0.000 0.168 195 A C 1.775 179.062 177.584 -0.496 0.000 1.446 195 A CA 0.596 52.173 52.037 -0.766 0.000 2.617 195 A CB -1.006 17.290 19.000 -1.173 0.000 2.901 195 A HN 0.543 nan 8.150 nan 0.000 1.227 196 H N 1.335 120.106 119.070 -0.498 0.000 2.353 196 H HA 0.071 4.628 4.556 0.001 0.000 0.300 196 H C 0.972 176.228 175.328 -0.120 0.000 1.090 196 H CA 2.667 58.659 56.048 -0.093 0.000 1.327 196 H CB -0.087 29.624 29.762 -0.085 0.000 1.383 196 H HN 0.683 nan 8.280 nan 0.000 0.508 197 T N -4.390 109.944 114.554 -0.368 0.000 2.910 197 T HA 0.333 4.684 4.350 0.001 0.000 0.287 197 T C -2.033 172.586 174.700 -0.136 0.000 1.050 197 T CA -1.841 60.066 62.100 -0.321 0.000 1.011 197 T CB 1.950 70.567 68.868 -0.418 0.000 1.195 197 T HN -0.134 nan 8.240 nan 0.000 0.540 198 P HA 0.057 nan 4.420 nan 0.000 0.225 198 P C 0.813 178.176 177.300 0.104 0.000 1.156 198 P CA 0.786 63.905 63.100 0.032 0.000 0.787 198 P CB 0.068 31.794 31.700 0.044 0.000 0.802 199 D N -1.908 118.540 120.400 0.080 0.000 2.449 199 D HA 0.072 4.712 4.640 0.001 0.000 0.210 199 D C 1.042 177.394 176.300 0.087 0.000 1.094 199 D CA -0.038 54.030 54.000 0.114 0.000 0.846 199 D CB -0.761 40.099 40.800 0.101 0.000 1.003 199 D HN -0.080 nan 8.370 nan 0.000 0.504 200 G N 1.930 110.705 108.800 -0.042 0.000 2.305 200 G HA2 0.361 4.322 3.960 0.001 0.000 0.243 200 G HA3 0.361 4.322 3.960 0.001 0.000 0.243 200 G C 0.503 175.265 174.900 -0.230 0.000 1.288 200 G CA -0.235 44.767 45.100 -0.164 0.000 0.901 200 G HN 0.438 nan 8.290 nan 0.000 0.516 201 I N -0.640 119.785 120.570 -0.242 0.000 2.707 201 I HA 0.751 4.921 4.170 0.001 0.000 0.309 201 I C -0.741 175.042 176.117 -0.557 0.000 1.001 201 I CA -1.349 59.768 61.300 -0.305 0.000 1.129 201 I CB 1.748 39.671 38.000 -0.127 0.000 1.308 201 I HN 0.219 nan 8.210 nan 0.000 0.466 202 F N 2.770 122.358 119.950 -0.604 0.000 2.377 202 F HA 0.624 5.152 4.527 0.001 0.000 0.328 202 F C 0.104 175.522 175.800 -0.637 0.000 1.094 202 F CA -0.588 56.994 58.000 -0.696 0.000 1.093 202 F CB 1.825 40.152 39.000 -1.121 0.000 1.214 202 F HN 0.118 nan 8.300 nan 0.000 0.518 203 V N 2.943 122.807 119.914 -0.082 0.000 2.483 203 V HA 0.286 4.406 4.120 0.001 0.000 0.297 203 V C -1.437 174.620 176.094 -0.062 0.000 1.027 203 V CA -0.945 61.262 62.300 -0.156 0.000 0.855 203 V CB 1.516 33.245 31.823 -0.157 0.000 0.995 203 V HN 0.572 nan 8.190 nan 0.000 0.424 204 Y N 5.509 125.648 120.300 -0.269 0.000 2.393 204 Y HA 0.783 5.334 4.550 0.002 0.000 0.341 204 Y C -0.998 174.693 175.900 -0.348 0.000 0.988 204 Y CA -1.477 56.558 58.100 -0.110 0.000 1.078 204 Y CB 1.505 40.054 38.460 0.148 0.000 1.203 204 Y HN 0.520 nan 8.280 nan 0.000 0.453 210 D N 1.138 121.517 120.400 -0.036 0.000 2.144 210 D HA -0.041 4.600 4.640 0.001 0.000 0.199 210 D C 0.609 176.926 176.300 0.027 0.000 0.984 210 D CA 1.388 55.405 54.000 0.029 0.000 0.834 210 D CB 0.288 41.135 40.800 0.078 0.000 0.955 210 D HN 0.503 nan 8.370 nan 0.000 0.465 216 V N 1.548 121.548 119.914 0.143 0.000 2.459 216 V HA 0.520 4.641 4.120 0.001 0.000 0.295 216 V C -0.563 175.807 176.094 0.459 0.000 1.029 216 V CA -0.800 61.647 62.300 0.246 0.000 0.874 216 V CB 1.931 33.825 31.823 0.118 0.000 0.985 216 V HN 0.336 nan 8.190 nan 0.000 0.438 217 L N 5.376 126.861 121.223 0.437 0.000 2.305 217 L HA 0.540 4.881 4.340 0.001 0.000 0.284 217 L C -0.921 176.210 176.870 0.435 0.000 1.013 217 L CA -0.397 54.724 54.840 0.468 0.000 0.819 217 L CB 1.228 43.483 42.059 0.327 0.000 1.227 217 L HN 0.649 nan 8.230 nan 0.000 0.417 218 Y N 3.937 124.436 120.300 0.333 0.000 2.393 218 Y HA 0.443 4.994 4.550 0.002 0.000 0.338 218 Y C 1.119 177.138 175.900 0.197 0.000 1.029 218 Y CA -0.261 57.985 58.100 0.243 0.000 1.239 218 Y CB 1.674 40.274 38.460 0.234 0.000 1.170 218 Y HN 0.746 nan 8.280 nan 0.000 0.515 219 G N 4.447 113.078 108.800 -0.281 0.000 2.880 219 G HA2 -0.076 3.885 3.960 0.001 0.000 0.209 219 G HA3 -0.076 3.885 3.960 0.001 0.000 0.209 219 G C 0.569 175.100 174.900 -0.615 0.000 1.157 219 G CA 0.500 45.456 45.100 -0.240 0.000 0.779 219 G HN 0.813 nan 8.290 nan 0.000 0.539 220 N N -1.129 116.791 118.700 -1.300 0.000 1.673 220 N HA -0.243 4.498 4.740 0.001 0.000 0.120 220 N C 1.105 176.286 175.510 -0.548 0.000 0.843 220 N CA 1.375 53.861 53.050 -0.940 0.000 0.859 220 N CB -1.277 36.828 38.487 -0.635 0.000 0.883 220 N HN 0.053 nan 8.380 nan 0.000 0.676 221 C N 0.507 119.577 119.300 -0.384 0.000 2.539 221 C HA 0.256 4.717 4.460 0.001 0.000 0.271 221 C C 2.554 177.359 174.990 -0.308 0.000 1.412 221 C CA -0.008 58.821 59.018 -0.316 0.000 1.729 221 C CB -1.823 25.664 27.740 -0.422 0.000 1.739 221 C HN 0.429 nan 8.230 nan 0.000 0.570 222 I N 0.190 120.554 120.570 -0.343 0.000 2.286 222 I HA -0.020 4.150 4.170 0.001 0.000 0.245 222 I C 0.657 176.605 176.117 -0.283 0.000 1.104 222 I CA 1.327 62.455 61.300 -0.287 0.000 1.397 222 I CB -0.069 37.654 38.000 -0.462 0.000 1.072 222 I HN 0.198 nan 8.210 nan 0.000 0.417 223 L N 1.823 122.890 121.223 -0.261 0.000 2.341 223 L HA 0.505 4.846 4.340 0.001 0.000 0.278 223 L C -0.539 176.216 176.870 -0.191 0.000 1.005 223 L CA -0.514 54.194 54.840 -0.220 0.000 0.818 223 L CB 1.640 43.687 42.059 -0.020 0.000 1.259 223 L HN 0.142 nan 8.230 nan 0.000 0.418 224 K N 1.142 121.462 120.400 -0.134 0.000 2.755 224 K HA 0.313 4.634 4.320 0.001 0.000 0.294 224 K C -0.512 176.163 176.600 0.125 0.000 1.060 224 K CA -0.868 55.414 56.287 -0.008 0.000 0.845 224 K CB 1.469 33.995 32.500 0.044 0.000 1.539 224 K HN 0.382 nan 8.250 nan 0.000 0.379 225 E N 0.798 121.065 120.200 0.112 0.000 2.060 225 E HA 0.030 4.380 4.350 0.001 0.000 0.189 225 E C 0.003 176.781 176.600 0.296 0.000 0.974 225 E CA 0.897 57.380 56.400 0.140 0.000 0.808 225 E CB 0.236 29.984 29.700 0.080 0.000 0.768 225 E HN 0.267 nan 8.360 nan 0.000 0.453 232 G N 0.501 109.362 108.800 0.102 0.000 2.627 232 G HA2 -0.237 3.724 3.960 0.001 0.000 0.214 232 G HA3 -0.237 3.724 3.960 0.001 0.000 0.214 232 G C 0.061 175.015 174.900 0.090 0.000 1.331 232 G CA 0.081 45.237 45.100 0.094 0.000 0.891 232 G HN 0.333 nan 8.290 nan 0.000 0.539 233 N N -0.059 118.709 118.700 0.114 0.000 2.388 233 N HA 0.172 4.913 4.740 0.001 0.000 0.176 233 N C 1.631 177.216 175.510 0.124 0.000 1.062 233 N CA 0.973 54.092 53.050 0.114 0.000 0.895 233 N CB -0.018 38.552 38.487 0.138 0.000 1.018 233 N HN 0.963 nan 8.380 nan 0.000 0.456 234 L N 0.136 121.456 121.223 0.162 0.000 4.351 234 L HA -0.268 4.073 4.340 0.001 0.000 0.410 234 L C 1.184 178.113 176.870 0.100 0.000 1.150 234 L CA -0.178 54.755 54.840 0.155 0.000 0.961 234 L CB -2.198 39.926 42.059 0.108 0.000 2.130 234 L HN -0.032 nan 8.230 nan 0.000 0.787 235 S N -0.259 115.487 115.700 0.077 0.000 2.353 235 S HA -0.149 4.322 4.470 0.001 0.000 0.222 235 S C 1.717 176.265 174.600 -0.085 0.000 1.035 235 S CA 2.228 60.415 58.200 -0.021 0.000 1.025 235 S CB -0.291 62.834 63.200 -0.127 0.000 0.902 235 S HN 0.649 nan 8.310 nan 0.000 0.440 236 F N 0.934 120.805 119.950 -0.132 0.000 2.692 236 F HA 0.749 5.277 4.527 0.001 0.000 0.303 236 F C 0.889 176.632 175.800 -0.094 0.000 1.114 236 F CA -0.174 57.747 58.000 -0.133 0.000 1.361 236 F CB -1.217 37.693 39.000 -0.150 0.000 1.063 236 F HN 0.390 nan 8.300 nan 0.000 0.550 237 A N 0.201 123.010 122.820 -0.019 0.000 2.316 237 A HA 0.486 4.807 4.320 0.001 0.000 0.284 237 A C -0.174 177.458 177.584 0.080 0.000 1.115 237 A CA -0.135 51.941 52.037 0.065 0.000 0.812 237 A CB 0.101 19.245 19.000 0.240 0.000 1.064 237 A HN 0.264 nan 8.150 nan 0.000 0.489 238 D N 2.893 123.345 120.400 0.086 0.000 2.468 238 D HA 0.250 4.891 4.640 0.001 0.000 0.218 238 D C 0.995 177.397 176.300 0.169 0.000 1.155 238 D CA -0.161 53.889 54.000 0.084 0.000 0.924 238 D CB 0.721 41.542 40.800 0.035 0.000 1.029 238 D HN 0.106 nan 8.370 nan 0.000 0.515 239 V N 4.260 124.266 119.914 0.153 0.000 2.427 239 V HA -0.197 3.924 4.120 0.001 0.000 0.248 239 V C 2.406 178.585 176.094 0.143 0.000 1.051 239 V CA 1.447 63.847 62.300 0.166 0.000 1.048 239 V CB -0.209 31.664 31.823 0.084 0.000 0.666 239 V HN 0.473 nan 8.190 nan 0.000 0.456 240 K N 0.190 120.649 120.400 0.098 0.000 2.103 240 K HA 0.005 4.325 4.320 0.001 0.000 0.204 240 K C 2.241 178.896 176.600 0.092 0.000 1.052 240 K CA 1.265 57.598 56.287 0.077 0.000 0.945 240 K CB -0.297 32.233 32.500 0.049 0.000 0.722 240 K HN 0.455 nan 8.250 nan 0.000 0.443 241 A N 0.423 123.300 122.820 0.094 0.000 2.014 241 A HA -0.141 4.180 4.320 0.001 0.000 0.218 241 A C 1.842 179.494 177.584 0.114 0.000 1.163 241 A CA 0.791 52.873 52.037 0.075 0.000 0.652 241 A CB -0.593 18.429 19.000 0.037 0.000 0.808 241 A HN 0.326 nan 8.150 nan 0.000 0.449 242 Y N 1.229 121.556 120.300 0.046 0.000 2.081 242 Y HA -0.207 4.344 4.550 0.001 0.000 0.280 242 Y C -0.250 175.697 175.900 0.078 0.000 1.163 242 Y CA 2.654 60.797 58.100 0.073 0.000 1.135 242 Y CB -0.451 38.077 38.460 0.113 0.000 0.970 242 Y HN 0.327 nan 8.280 nan 0.000 0.498 243 P HA -0.146 nan 4.420 nan 0.000 0.221 243 P C 0.737 178.110 177.300 0.120 0.000 1.150 243 P CA 1.646 64.858 63.100 0.187 0.000 0.800 243 P CB -0.067 31.695 31.700 0.105 0.000 0.787 244 Q N -0.591 119.265 119.800 0.094 0.000 2.119 244 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 244 Q C 2.184 178.206 176.000 0.037 0.000 0.972 244 Q CA 1.785 57.619 55.803 0.052 0.000 0.847 244 Q CB -0.840 27.921 28.738 0.038 0.000 0.903 244 Q HN 0.227 nan 8.270 nan 0.000 0.433 245 T N 1.319 115.897 114.554 0.039 0.000 2.777 245 T HA -0.079 4.272 4.350 0.001 0.000 0.266 245 T C 1.803 176.551 174.700 0.079 0.000 1.040 245 T CA 0.860 62.972 62.100 0.021 0.000 1.141 245 T CB -0.150 68.689 68.868 -0.047 0.000 0.868 245 T HN 0.183 nan 8.240 nan 0.000 0.444 246 L N 0.756 122.056 121.223 0.129 0.000 2.093 246 L HA -0.055 4.286 4.340 0.001 0.000 0.208 246 L C 2.820 179.714 176.870 0.040 0.000 1.085 246 L CA 1.073 55.987 54.840 0.122 0.000 0.755 246 L CB -0.518 41.657 42.059 0.194 0.000 0.904 246 L HN 0.196 nan 8.230 nan 0.000 0.435 247 E N 0.236 120.459 120.200 0.038 0.000 2.152 247 E HA -0.141 4.210 4.350 0.001 0.000 0.192 247 E C 2.279 178.866 176.600 -0.021 0.000 0.983 247 E CA 0.715 57.119 56.400 0.006 0.000 0.818 247 E CB -0.058 29.650 29.700 0.013 0.000 0.758 247 E HN 0.444 nan 8.360 nan 0.000 0.467 248 R N 0.438 120.928 120.500 -0.017 0.000 2.081 248 R HA -0.133 4.207 4.340 0.001 0.000 0.235 248 R C 2.484 178.739 176.300 -0.075 0.000 1.131 248 R CA 0.904 56.981 56.100 -0.038 0.000 0.960 248 R CB -0.372 29.911 30.300 -0.028 0.000 0.856 248 R HN 0.086 nan 8.270 nan 0.000 0.436 249 L N 1.565 122.737 121.223 -0.085 0.000 2.017 249 L HA -0.179 4.162 4.340 0.001 0.000 0.208 249 L C 1.752 178.512 176.870 -0.183 0.000 1.073 249 L CA 1.885 56.615 54.840 -0.184 0.000 0.745 249 L CB -0.250 41.603 42.059 -0.343 0.000 0.894 249 L HN -0.057 nan 8.230 nan 0.000 0.432 250 K N -0.306 120.022 120.400 -0.121 0.000 2.063 250 K HA -0.120 4.201 4.320 0.001 0.000 0.208 250 K C 2.058 178.597 176.600 -0.102 0.000 1.048 250 K CA 1.391 57.619 56.287 -0.098 0.000 0.928 250 K CB -0.465 32.003 32.500 -0.053 0.000 0.713 250 K HN 0.512 nan 8.250 nan 0.000 0.442 251 A N 0.934 123.698 122.820 -0.093 0.000 2.070 251 A HA -0.129 4.192 4.320 0.001 0.000 0.220 251 A C 1.960 179.470 177.584 -0.123 0.000 1.159 251 A CA 1.255 53.239 52.037 -0.089 0.000 0.656 251 A CB -0.495 18.463 19.000 -0.069 0.000 0.800 251 A HN 0.224 nan 8.150 nan 0.000 0.453 252 M N -1.139 118.356 119.600 -0.176 0.000 2.374 252 M HA -0.043 4.438 4.480 0.001 0.000 0.264 252 M C 0.164 176.335 176.300 -0.216 0.000 1.067 252 M CA 0.972 56.130 55.300 -0.236 0.000 1.103 252 M CB -0.226 32.148 32.600 -0.376 0.000 1.402 252 M HN 0.282 nan 8.290 nan 0.000 0.444 253 K N 1.489 121.782 120.400 -0.177 0.000 3.156 253 K HA -0.160 4.161 4.320 0.001 0.000 0.266 253 K C -0.952 175.546 176.600 -0.170 0.000 0.966 253 K CA 0.129 56.331 56.287 -0.141 0.000 0.719 253 K CB -2.207 30.234 32.500 -0.098 0.000 1.333 253 K HN 0.398 nan 8.250 nan 0.000 0.468 254 L N 1.024 122.093 121.223 -0.258 0.000 2.416 254 L HA 0.171 4.512 4.340 0.001 0.000 0.272 254 L C -1.591 175.192 176.870 -0.145 0.000 1.161 254 L CA -2.007 52.631 54.840 -0.337 0.000 0.845 254 L CB 0.029 41.647 42.059 -0.735 0.000 1.119 254 L HN -0.067 nan 8.230 nan 0.000 0.464 255 P HA 0.209 nan 4.420 nan 0.000 0.265 255 P C -0.769 176.643 177.300 0.187 0.000 1.222 255 P CA 0.430 63.584 63.100 0.090 0.000 0.767 255 P CB 0.275 32.052 31.700 0.128 0.000 0.801 256 I N 3.813 124.459 120.570 0.127 0.000 2.478 256 I HA 0.242 4.412 4.170 0.001 0.000 0.287 256 I C 1.007 177.195 176.117 0.119 0.000 1.042 256 I CA -0.508 60.894 61.300 0.169 0.000 1.067 256 I CB 2.351 40.425 38.000 0.124 0.000 1.233 256 I HN 0.213 nan 8.210 nan 0.000 0.431 257 K N 2.280 122.754 120.400 0.123 0.000 2.276 257 K HA 0.218 4.539 4.320 0.001 0.000 0.198 257 K C 0.004 176.655 176.600 0.086 0.000 1.052 257 K CA 0.722 57.059 56.287 0.084 0.000 0.984 257 K CB 0.590 33.129 32.500 0.065 0.000 0.836 257 K HN 0.498 nan 8.250 nan 0.000 0.490 258 T N 1.059 115.679 114.554 0.110 0.000 2.921 258 T HA 0.364 4.715 4.350 0.001 0.000 0.297 258 T C -1.100 173.693 174.700 0.155 0.000 1.013 258 T CA -0.622 61.543 62.100 0.109 0.000 0.990 258 T CB 2.434 71.347 68.868 0.075 0.000 1.023 258 T HN -0.278 nan 8.240 nan 0.000 0.447 259 V N 4.421 124.432 119.914 0.162 0.000 2.459 259 V HA 0.504 4.625 4.120 0.001 0.000 0.295 259 V C -0.446 175.767 176.094 0.199 0.000 1.029 259 V CA -0.977 61.433 62.300 0.183 0.000 0.874 259 V CB 1.663 33.577 31.823 0.151 0.000 0.985 259 V HN 0.721 nan 8.190 nan 0.000 0.438 260 I N 4.135 124.835 120.570 0.216 0.000 2.307 260 I HA 0.387 4.558 4.170 0.001 0.000 0.289 260 I C 0.963 177.170 176.117 0.150 0.000 1.021 260 I CA 0.043 61.479 61.300 0.226 0.000 1.224 260 I CB 0.973 39.160 38.000 0.311 0.000 1.376 260 I HN 0.723 nan 8.210 nan 0.000 0.470 261 G N 3.871 112.757 108.800 0.143 0.000 2.432 261 G HA2 0.356 4.316 3.960 0.001 0.000 0.257 261 G HA3 0.356 4.316 3.960 0.001 0.000 0.257 261 G C 0.936 175.827 174.900 -0.014 0.000 1.238 261 G CA -0.290 44.828 45.100 0.029 0.000 0.838 261 G HN 0.810 nan 8.290 nan 0.000 0.547 262 G N 0.087 108.783 108.800 -0.173 0.000 2.744 262 G HA2 0.181 4.142 3.960 0.001 0.000 0.211 262 G HA3 0.181 4.142 3.960 0.001 0.000 0.211 262 G C 0.594 175.185 174.900 -0.516 0.000 1.143 262 G CA 0.265 45.185 45.100 -0.300 0.000 0.788 262 G HN 0.621 nan 8.290 nan 0.000 0.534 263 H N -0.979 118.098 119.070 0.013 0.000 2.960 263 H HA 0.263 4.820 4.556 0.002 0.000 0.338 263 H C -0.157 175.226 175.328 0.092 0.000 1.261 263 H CA -0.325 55.761 56.048 0.063 0.000 1.136 263 H CB 1.593 31.382 29.762 0.045 0.000 1.875 263 H HN 0.052 nan 8.280 nan 0.000 0.550 264 D N -0.373 120.181 120.400 0.257 0.000 3.439 264 D HA -0.177 4.463 4.640 0.001 0.000 0.238 264 D C -0.354 176.053 176.300 0.178 0.000 1.727 264 D CA 0.643 54.759 54.000 0.194 0.000 1.145 264 D CB -0.914 39.994 40.800 0.180 0.000 0.764 264 D HN 0.389 nan 8.370 nan 0.000 0.938 265 S N 2.416 118.227 115.700 0.185 0.000 2.488 265 S HA 0.219 4.690 4.470 0.001 0.000 0.278 265 S C -1.088 173.626 174.600 0.190 0.000 1.259 265 S CA -0.844 57.442 58.200 0.144 0.000 1.061 265 S CB 1.447 64.694 63.200 0.078 0.000 0.910 265 S HN 0.275 nan 8.310 nan 0.000 0.491 266 P HA -0.018 nan 4.420 nan 0.000 0.217 266 P C 0.325 177.711 177.300 0.144 0.000 1.151 266 P CA 0.713 63.904 63.100 0.153 0.000 0.828 266 P CB 0.180 31.946 31.700 0.110 0.000 0.788 290 G N 0.219 109.115 108.800 0.160 0.000 2.543 290 G HA2 0.258 4.219 3.960 0.001 0.000 0.290 290 G HA3 0.258 4.219 3.960 0.001 0.000 0.290 290 G C -1.495 173.475 174.900 0.117 0.000 1.310 290 G CA -1.056 44.110 45.100 0.110 0.000 1.025 290 G HN 0.296 nan 8.290 nan 0.000 0.502 291 P HA -0.064 nan 4.420 nan 0.000 0.225 291 P C 1.073 178.416 177.300 0.072 0.000 1.148 291 P CA 0.975 64.121 63.100 0.076 0.000 0.779 291 P CB 0.264 31.998 31.700 0.057 0.000 0.780 292 E N -0.546 119.701 120.200 0.078 0.000 2.267 292 E HA -0.159 4.191 4.350 0.001 0.000 0.197 292 E C 1.844 178.503 176.600 0.099 0.000 0.998 292 E CA 0.342 56.792 56.400 0.083 0.000 0.830 292 E CB -0.545 29.204 29.700 0.082 0.000 0.751 292 E HN 0.123 nan 8.360 nan 0.000 0.491 293 L N 0.991 122.258 121.223 0.075 0.000 2.081 293 L HA -0.214 4.127 4.340 0.001 0.000 0.212 293 L C 1.908 178.856 176.870 0.130 0.000 1.080 293 L CA 1.489 56.349 54.840 0.033 0.000 0.754 293 L CB -0.219 41.802 42.059 -0.062 0.000 0.893 293 L HN 0.131 nan 8.230 nan 0.000 0.433 294 I N -0.657 119.980 120.570 0.112 0.000 2.142 294 I HA -0.320 3.851 4.170 0.001 0.000 0.240 294 I C 2.077 178.280 176.117 0.143 0.000 1.078 294 I CA 1.732 63.107 61.300 0.126 0.000 1.343 294 I CB -0.598 37.444 38.000 0.068 0.000 1.046 294 I HN 0.309 nan 8.210 nan 0.000 0.405 295 D N -0.511 119.956 120.400 0.111 0.000 2.144 295 D HA -0.230 4.411 4.640 0.001 0.000 0.200 295 D C 1.982 178.338 176.300 0.092 0.000 0.978 295 D CA 1.230 55.282 54.000 0.087 0.000 0.833 295 D CB -0.431 40.410 40.800 0.067 0.000 0.961 295 D HN 0.511 nan 8.370 nan 0.000 0.470 296 H N 0.124 119.217 119.070 0.038 0.000 2.290 296 H HA -0.207 4.350 4.556 0.001 0.000 0.298 296 H C 1.975 177.310 175.328 0.010 0.000 1.087 296 H CA 1.485 57.544 56.048 0.018 0.000 1.291 296 H CB -0.284 29.486 29.762 0.013 0.000 1.369 296 H HN 0.179 nan 8.280 nan 0.000 0.492 297 Y N 1.407 121.722 120.300 0.025 0.000 2.263 297 Y HA -0.107 4.444 4.550 0.001 0.000 0.292 297 Y C 2.863 178.698 175.900 -0.108 0.000 1.130 297 Y CA 1.639 59.705 58.100 -0.057 0.000 1.179 297 Y CB -0.102 38.380 38.460 0.037 0.000 0.998 297 Y HN 0.344 nan 8.280 nan 0.000 0.532 298 E N -0.090 120.159 120.200 0.083 0.000 2.058 298 E HA -0.268 4.082 4.350 0.001 0.000 0.194 298 E C 2.257 178.794 176.600 -0.105 0.000 0.997 298 E CA 1.222 57.639 56.400 0.029 0.000 0.801 298 E CB -0.259 29.485 29.700 0.073 0.000 0.746 298 E HN 0.529 nan 8.360 nan 0.000 0.450 299 A N 0.948 123.687 122.820 -0.136 0.000 1.902 299 A HA -0.148 4.173 4.320 0.001 0.000 0.217 299 A C 2.214 179.644 177.584 -0.257 0.000 1.181 299 A CA 1.138 53.075 52.037 -0.166 0.000 0.623 299 A CB -0.640 18.272 19.000 -0.148 0.000 0.818 299 A HN 0.302 nan 8.150 nan 0.000 0.443 300 L N -1.223 119.755 121.223 -0.408 0.000 2.017 300 L HA -0.171 4.170 4.340 0.001 0.000 0.208 300 L C 2.498 179.085 176.870 -0.472 0.000 1.073 300 L CA 1.376 55.925 54.840 -0.485 0.000 0.745 300 L CB -0.445 41.200 42.059 -0.690 0.000 0.894 300 L HN 0.420 nan 8.230 nan 0.000 0.432 301 I N -0.174 120.042 120.570 -0.590 0.000 2.546 301 I HA -0.220 3.951 4.170 0.001 0.000 0.255 301 I C 2.298 178.281 176.117 -0.224 0.000 1.163 301 I CA 1.502 62.527 61.300 -0.459 0.000 1.457 301 I CB -0.242 37.415 38.000 -0.572 0.000 1.092 301 I HN 0.077 nan 8.210 nan 0.000 0.434 302 K N 0.081 120.378 120.400 -0.173 0.000 2.365 302 K HA 0.061 4.382 4.320 0.001 0.000 0.199 302 K C 1.766 178.309 176.600 -0.094 0.000 1.045 302 K CA 0.953 57.182 56.287 -0.095 0.000 0.962 302 K CB -0.093 32.367 32.500 -0.067 0.000 0.759 302 K HN 0.380 nan 8.250 nan 0.000 0.469 303 A N 1.004 123.747 122.820 -0.129 0.000 2.275 303 A HA 0.296 4.617 4.320 0.001 0.000 0.212 303 A C 0.838 178.364 177.584 -0.098 0.000 1.201 303 A CA -0.025 51.949 52.037 -0.105 0.000 0.843 303 A CB 0.055 18.986 19.000 -0.116 0.000 0.873 303 A HN 0.226 nan 8.150 nan 0.000 0.492 304 A N 0.669 123.420 122.820 -0.115 0.000 2.425 304 A HA 0.490 4.811 4.320 0.001 0.000 0.242 304 A C -0.571 176.982 177.584 -0.051 0.000 1.077 304 A CA -0.843 51.139 52.037 -0.093 0.000 0.781 304 A CB -0.151 18.781 19.000 -0.112 0.000 1.020 304 A HN 0.174 nan 8.150 nan 0.000 0.494 305 P HA -0.214 nan 4.420 nan 0.000 0.225 305 P C 1.081 178.375 177.300 -0.011 0.000 1.154 305 P CA 2.948 66.037 63.100 -0.018 0.000 0.933 305 P CB -0.611 31.085 31.700 -0.007 0.000 0.790 306 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 306 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 306 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 306 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481