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 1x8i_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 EXXXQVLYGG CILKEKXXXX LGNLSFADVK DATA SEQUENCE AYPQTLERLK AMKLPIKTVI GGHDSPLXXX XXXXXXXXXX XXXXXXXXHG DATA SEQUENCE PELIDHYEAL IKAAP 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 0.000 177.585 177.584 0.001 0.000 1.274 41 A CA 0.000 52.043 52.037 0.010 0.000 0.836 41 A CB 0.000 19.022 19.000 0.037 0.000 0.831 42 G N -0.583 108.208 108.800 -0.016 0.000 2.450 42 G HA2 0.241 4.201 3.960 -0.000 0.000 0.220 42 G HA3 0.241 4.201 3.960 -0.000 0.000 0.220 42 G C 0.582 175.571 174.900 0.148 0.000 1.130 42 G CA 1.766 46.819 45.100 -0.078 0.000 0.760 42 G HN 1.109 nan 8.290 nan 0.000 0.557 43 M N 0.332 120.047 119.600 0.191 0.000 2.421 43 M HA 0.460 4.940 4.480 -0.000 0.000 0.287 43 M C -1.373 175.016 176.300 0.147 0.000 1.183 43 M CA -0.589 54.837 55.300 0.211 0.000 0.916 43 M CB 2.329 35.081 32.600 0.254 0.000 1.701 43 M HN 0.116 nan 8.290 nan 0.000 0.470 44 S N 3.560 119.342 115.700 0.138 0.000 2.568 44 S HA 0.890 5.360 4.470 -0.000 0.000 0.293 44 S C -1.565 173.118 174.600 0.138 0.000 1.089 44 S CA -0.854 57.418 58.200 0.120 0.000 0.945 44 S CB 2.276 65.532 63.200 0.093 0.000 1.077 44 S HN 0.785 nan 8.310 nan 0.000 0.485 45 L N 1.601 122.917 121.223 0.155 0.000 2.441 45 L HA 0.744 5.084 4.340 -0.000 0.000 0.270 45 L C -1.168 175.853 176.870 0.252 0.000 0.973 45 L CA 0.291 55.261 54.840 0.216 0.000 0.842 45 L CB 1.789 43.992 42.059 0.240 0.000 1.239 45 L HN 0.963 nan 8.230 nan 0.000 0.406 46 T N 3.452 118.132 114.554 0.209 0.000 2.893 46 T HA 0.344 4.694 4.350 -0.000 0.000 0.293 46 T C -0.942 173.602 174.700 -0.260 0.000 1.027 46 T CA -0.439 61.683 62.100 0.037 0.000 0.988 46 T CB 1.866 70.729 68.868 -0.009 0.000 1.043 46 T HN 0.649 nan 8.240 nan 0.000 0.461 47 Q N 1.940 121.332 119.800 -0.679 0.000 2.311 47 Q HA 0.317 4.657 4.340 -0.000 0.000 0.272 47 Q C 0.472 176.182 176.000 -0.482 0.000 1.012 47 Q CA -0.115 55.010 55.803 -1.129 0.000 0.891 47 Q CB 0.927 29.077 28.738 -0.979 0.000 1.201 47 Q HN 0.583 nan 8.270 nan 0.000 0.391 48 V N 2.667 122.347 119.914 -0.389 0.000 2.581 48 V HA 0.202 4.322 4.120 -0.000 0.000 0.240 48 V C -0.125 175.861 176.094 -0.180 0.000 1.054 48 V CA 1.368 63.541 62.300 -0.212 0.000 1.076 48 V CB 1.120 32.855 31.823 -0.148 0.000 0.748 48 V HN 0.726 nan 8.190 nan 0.000 0.474 49 S N -1.087 114.498 115.700 -0.192 0.000 2.616 49 S HA 0.544 5.014 4.470 -0.000 0.000 0.276 49 S C 0.159 174.690 174.600 -0.117 0.000 1.159 49 S CA 0.393 58.516 58.200 -0.129 0.000 1.000 49 S CB 0.663 63.814 63.200 -0.082 0.000 1.117 49 S HN 1.702 nan 8.310 nan 0.000 0.464 50 G N 6.562 115.305 108.800 -0.094 0.000 2.660 50 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.321 50 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.321 50 G C -1.575 173.315 174.900 -0.016 0.000 1.246 50 G CA 0.515 45.583 45.100 -0.053 0.000 1.000 50 G HN 0.672 nan 8.290 nan 0.000 0.550 51 P HA 0.271 nan 4.420 nan 0.000 0.249 51 P C 0.297 177.561 177.300 -0.060 0.000 1.229 51 P CA 0.503 63.532 63.100 -0.118 0.000 0.788 51 P CB 0.157 31.517 31.700 -0.567 0.000 1.072 52 V N 1.403 121.281 119.914 -0.061 0.000 2.364 52 V HA 0.216 4.336 4.120 -0.000 0.000 0.272 52 V C -0.266 175.822 176.094 -0.009 0.000 1.036 52 V CA -0.292 61.924 62.300 -0.140 0.000 0.880 52 V CB -0.114 31.476 31.823 -0.388 0.000 0.991 52 V HN -0.034 nan 8.190 nan 0.000 0.460 53 Y N 2.747 122.965 120.300 -0.136 0.000 2.485 53 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 53 Y C 0.053 175.896 175.900 -0.096 0.000 0.998 53 Y CA -0.948 57.125 58.100 -0.044 0.000 1.059 53 Y CB 2.164 40.699 38.460 0.125 0.000 1.234 53 Y HN 0.385 nan 8.280 nan 0.000 0.461 54 V N 3.965 123.912 119.914 0.055 0.000 2.435 54 V HA 0.615 4.735 4.120 -0.000 0.000 0.290 54 V C -1.130 175.009 176.094 0.076 0.000 1.030 54 V CA -0.690 61.622 62.300 0.021 0.000 0.881 54 V CB 1.397 33.223 31.823 0.005 0.000 0.983 54 V HN 0.555 nan 8.190 nan 0.000 0.445 55 V N 6.470 126.416 119.914 0.054 0.000 2.407 55 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 55 V C 0.120 176.274 176.094 0.101 0.000 1.037 55 V CA -0.431 61.924 62.300 0.091 0.000 0.900 55 V CB 1.420 33.290 31.823 0.078 0.000 0.983 55 V HN 0.967 nan 8.190 nan 0.000 0.459 56 E N 3.676 123.950 120.200 0.124 0.000 2.092 56 E HA 0.275 4.625 4.350 -0.000 0.000 0.271 56 E C -1.118 175.593 176.600 0.186 0.000 0.919 56 E CA -0.600 55.885 56.400 0.142 0.000 0.760 56 E CB 0.964 30.737 29.700 0.120 0.000 1.106 56 E HN 0.731 nan 8.360 nan 0.000 0.408 57 D N 4.168 124.708 120.400 0.233 0.000 2.443 57 D HA 0.130 4.770 4.640 -0.000 0.000 0.221 57 D C -0.149 176.388 176.300 0.395 0.000 1.097 57 D CA -0.449 53.754 54.000 0.338 0.000 0.865 57 D CB 0.592 41.594 40.800 0.338 0.000 1.034 57 D HN 0.378 nan 8.370 nan 0.000 0.511 58 N N 2.771 121.661 118.700 0.316 0.000 2.461 58 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 58 N C -0.260 175.311 175.510 0.103 0.000 1.134 58 N CA 0.113 53.271 53.050 0.181 0.000 0.878 58 N CB 0.046 38.560 38.487 0.045 0.000 0.972 58 N HN 0.466 nan 8.380 nan 0.000 0.456 59 Y N 0.777 121.134 120.300 0.094 0.000 2.480 59 Y HA 0.055 4.605 4.550 -0.000 0.000 0.338 59 Y C 0.569 176.363 175.900 -0.177 0.000 1.220 59 Y CA -0.220 57.779 58.100 -0.169 0.000 1.430 59 Y CB -0.070 38.265 38.460 -0.208 0.000 1.311 59 Y HN 0.036 nan 8.280 nan 0.000 0.575 68 Q N 3.025 123.065 119.800 0.400 0.000 2.368 68 Q HA 0.118 4.458 4.340 -0.000 0.000 0.331 68 Q C -0.213 176.124 176.000 0.563 0.000 1.086 68 Q CA 0.874 56.936 55.803 0.431 0.000 1.031 68 Q CB 0.693 29.596 28.738 0.276 0.000 1.125 68 Q HN 0.891 nan 8.270 nan 0.000 0.389 69 E N 3.103 123.586 120.200 0.473 0.000 2.293 69 E HA 0.457 4.807 4.350 -0.000 0.000 0.270 69 E C -1.463 175.216 176.600 0.131 0.000 0.879 69 E CA -0.890 55.656 56.400 0.244 0.000 0.756 69 E CB 1.229 30.941 29.700 0.020 0.000 1.208 69 E HN 0.459 nan 8.360 nan 0.000 0.428 70 N N 1.547 120.274 118.700 0.045 0.000 2.362 70 N HA 0.559 5.299 4.740 -0.000 0.000 0.298 70 N C -0.979 174.593 175.510 0.104 0.000 1.048 70 N CA -0.739 52.367 53.050 0.093 0.000 0.858 70 N CB 1.942 40.502 38.487 0.121 0.000 1.218 70 N HN 0.521 nan 8.380 nan 0.000 0.488 71 S N 0.798 116.504 115.700 0.009 0.000 2.740 71 S HA 0.657 5.127 4.470 -0.000 0.000 0.300 71 S C -0.675 173.747 174.600 -0.297 0.000 1.147 71 S CA -0.697 57.403 58.200 -0.166 0.000 0.871 71 S CB 1.556 64.719 63.200 -0.060 0.000 1.173 71 S HN 0.358 nan 8.310 nan 0.000 0.510 72 M N 1.585 120.941 119.600 -0.408 0.000 2.662 72 M HA 0.652 5.132 4.480 -0.000 0.000 0.310 72 M C -1.284 174.917 176.300 -0.165 0.000 1.204 72 M CA -0.718 54.411 55.300 -0.286 0.000 0.891 72 M CB 1.435 33.847 32.600 -0.313 0.000 1.732 72 M HN 0.351 nan 8.290 nan 0.000 0.467 73 V N 1.673 121.514 119.914 -0.121 0.000 2.760 73 V HA 0.430 4.550 4.120 -0.000 0.000 0.309 73 V C -1.765 174.225 176.094 -0.172 0.000 1.077 73 V CA -0.734 61.439 62.300 -0.212 0.000 0.910 73 V CB 2.470 34.093 31.823 -0.333 0.000 1.008 73 V HN 0.797 nan 8.190 nan 0.000 0.424 74 Y N 4.436 124.557 120.300 -0.299 0.000 2.328 74 Y HA 0.646 5.196 4.550 -0.000 0.000 0.333 74 Y C -0.906 174.826 175.900 -0.280 0.000 0.958 74 Y CA -1.055 56.956 58.100 -0.149 0.000 1.167 74 Y CB 1.350 39.850 38.460 0.066 0.000 1.151 74 Y HN 0.554 nan 8.280 nan 0.000 0.470 75 F N 5.373 125.118 119.950 -0.341 0.000 2.368 75 F HA 0.478 5.005 4.527 -0.000 0.000 0.362 75 F C 0.958 176.628 175.800 -0.217 0.000 1.137 75 F CA -0.225 57.636 58.000 -0.231 0.000 1.161 75 F CB 0.544 39.377 39.000 -0.278 0.000 1.265 75 F HN 0.641 nan 8.300 nan 0.000 0.530 76 G N 1.018 109.920 108.800 0.169 0.000 2.535 76 G HA2 0.483 4.443 3.960 -0.000 0.000 0.303 76 G HA3 0.483 4.443 3.960 -0.000 0.000 0.303 76 G C 0.739 175.732 174.900 0.156 0.000 1.237 76 G CA -0.250 45.004 45.100 0.257 0.000 0.986 76 G HN 0.685 nan 8.290 nan 0.000 0.494 77 A N -0.548 122.359 122.820 0.144 0.000 1.929 77 A HA 0.062 4.381 4.320 -0.000 0.000 0.216 77 A C 2.080 179.711 177.584 0.079 0.000 1.176 77 A CA 1.581 53.674 52.037 0.094 0.000 0.628 77 A CB -0.153 18.896 19.000 0.082 0.000 0.816 77 A HN 0.568 nan 8.150 nan 0.000 0.444 78 K N -1.736 118.713 120.400 0.081 0.000 2.354 78 K HA 0.388 4.708 4.320 -0.000 0.000 0.194 78 K C 0.728 177.366 176.600 0.063 0.000 1.045 78 K CA 0.525 56.849 56.287 0.062 0.000 1.026 78 K CB 0.659 33.189 32.500 0.049 0.000 0.866 78 K HN 0.487 nan 8.250 nan 0.000 0.530 79 G N -0.192 108.655 108.800 0.078 0.000 2.321 79 G HA2 0.275 4.235 3.960 -0.000 0.000 0.296 79 G HA3 0.275 4.235 3.960 -0.000 0.000 0.296 79 G C -1.818 173.115 174.900 0.056 0.000 1.287 79 G CA -0.899 44.240 45.100 0.064 0.000 0.846 79 G HN -0.159 nan 8.290 nan 0.000 0.508 80 V N 0.334 120.244 119.914 -0.008 0.000 2.483 80 V HA 0.697 4.816 4.120 -0.000 0.000 0.295 80 V C 0.079 176.093 176.094 -0.133 0.000 1.035 80 V CA -0.473 61.753 62.300 -0.123 0.000 0.896 80 V CB 1.610 33.295 31.823 -0.230 0.000 0.986 80 V HN 0.785 nan 8.190 nan 0.000 0.447 81 T N 4.038 118.521 114.554 -0.118 0.000 2.779 81 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 81 T C -0.336 174.241 174.700 -0.205 0.000 0.987 81 T CA -0.313 61.710 62.100 -0.128 0.000 0.966 81 T CB 1.494 70.342 68.868 -0.034 0.000 0.933 81 T HN 0.371 nan 8.240 nan 0.000 0.442 82 V N 4.041 123.767 119.914 -0.314 0.000 2.427 82 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 82 V C -0.081 175.861 176.094 -0.253 0.000 1.034 82 V CA -0.752 61.330 62.300 -0.364 0.000 0.893 82 V CB 1.763 33.188 31.823 -0.662 0.000 0.982 82 V HN 0.693 nan 8.190 nan 0.000 0.452 83 V N 3.863 123.669 119.914 -0.180 0.000 2.293 83 V HA 0.842 4.962 4.120 -0.000 0.000 0.275 83 V C 0.525 176.539 176.094 -0.133 0.000 1.021 83 V CA 0.149 62.373 62.300 -0.128 0.000 0.815 83 V CB 0.495 32.257 31.823 -0.102 0.000 1.025 83 V HN 1.311 nan 8.190 nan 0.000 0.448 84 G N 3.984 112.749 108.800 -0.058 0.000 3.338 84 G HA2 0.232 4.192 3.960 -0.000 0.000 0.686 84 G HA3 0.232 4.192 3.960 -0.000 0.000 0.686 84 G C 0.304 175.203 174.900 -0.001 0.000 1.053 84 G CA -0.142 44.956 45.100 -0.003 0.000 0.852 84 G HN 1.287 nan 8.290 nan 0.000 0.545 85 A N 2.301 125.168 122.820 0.077 0.000 2.208 85 A HA 0.641 4.960 4.320 -0.000 0.000 0.209 85 A C 1.898 179.743 177.584 0.435 0.000 1.161 85 A CA 1.978 54.179 52.037 0.274 0.000 0.782 85 A CB -0.663 18.537 19.000 0.333 0.000 0.816 85 A HN 3.064 nan 8.150 nan 0.000 0.477 86 T N -5.645 109.038 114.554 0.216 0.000 0.541 86 T HA -0.292 4.058 4.350 -0.000 0.000 0.774 86 T C 0.457 175.301 174.700 0.241 0.000 0.992 86 T CA 0.868 63.075 62.100 0.178 0.000 4.077 86 T CB -1.588 67.423 68.868 0.238 0.000 2.303 86 T HN 0.546 nan 8.240 nan 0.000 0.398 87 W N 1.776 123.233 121.300 0.262 0.000 2.358 87 W HA 0.142 4.801 4.660 -0.000 0.000 0.303 87 W C 1.972 178.673 176.519 0.304 0.000 1.208 87 W CA 1.390 58.936 57.345 0.335 0.000 1.274 87 W CB -0.262 29.480 29.460 0.469 0.000 1.138 87 W HN 1.219 nan 8.180 nan 0.000 0.515 88 T N -6.236 108.558 114.554 0.400 0.000 2.812 88 T HA 0.298 4.648 4.350 -0.000 0.000 0.294 88 T C -2.362 172.364 174.700 0.043 0.000 1.159 88 T CA -1.737 60.468 62.100 0.176 0.000 1.008 88 T CB 1.715 70.611 68.868 0.047 0.000 1.289 88 T HN -0.464 nan 8.240 nan 0.000 0.514 89 P HA -0.047 nan 4.420 nan 0.000 0.216 89 P C 0.838 177.999 177.300 -0.231 0.000 1.150 89 P CA 1.099 64.150 63.100 -0.082 0.000 0.837 89 P CB -0.005 31.694 31.700 -0.002 0.000 0.786 90 D N -1.461 118.834 120.400 -0.176 0.000 2.117 90 D HA -0.113 4.526 4.640 -0.000 0.000 0.198 90 D C 2.017 178.120 176.300 -0.328 0.000 0.982 90 D CA 1.931 55.792 54.000 -0.231 0.000 0.828 90 D CB -0.997 39.719 40.800 -0.141 0.000 0.967 90 D HN 0.256 nan 8.370 nan 0.000 0.464 91 T N -1.088 113.279 114.554 -0.312 0.000 2.867 91 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 91 T C 2.084 176.650 174.700 -0.223 0.000 1.057 91 T CA 1.309 63.197 62.100 -0.353 0.000 1.136 91 T CB -0.255 68.470 68.868 -0.238 0.000 0.874 91 T HN 0.062 nan 8.240 nan 0.000 0.466 92 A N 2.026 124.675 122.820 -0.285 0.000 1.902 92 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 92 A C 2.528 179.603 177.584 -0.849 0.000 1.181 92 A CA 1.634 53.383 52.037 -0.481 0.000 0.623 92 A CB -0.804 17.670 19.000 -0.877 0.000 0.818 92 A HN 0.548 nan 8.150 nan 0.000 0.443 93 R N -0.463 119.364 120.500 -1.122 0.000 2.096 93 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 93 R C 1.842 177.894 176.300 -0.414 0.000 1.127 93 R CA 1.538 56.949 56.100 -1.149 0.000 0.968 93 R CB -0.188 29.547 30.300 -0.942 0.000 0.861 93 R HN 0.468 nan 8.270 nan 0.000 0.440 94 E N 0.840 120.875 120.200 -0.275 0.000 2.077 94 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 94 E C 1.966 178.578 176.600 0.021 0.000 0.989 94 E CA 0.885 57.235 56.400 -0.084 0.000 0.800 94 E CB -0.353 29.320 29.700 -0.045 0.000 0.746 94 E HN 0.258 nan 8.360 nan 0.000 0.452 95 L N 0.876 122.130 121.223 0.052 0.000 2.046 95 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 95 L C 2.337 179.378 176.870 0.285 0.000 1.077 95 L CA 2.008 56.965 54.840 0.194 0.000 0.747 95 L CB -0.815 41.424 42.059 0.300 0.000 0.896 95 L HN 0.245 nan 8.230 nan 0.000 0.432 96 H N -0.672 118.482 119.070 0.141 0.000 2.387 96 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 96 H C 2.099 177.510 175.328 0.139 0.000 1.099 96 H CA 1.586 57.766 56.048 0.220 0.000 1.315 96 H CB 0.286 30.171 29.762 0.205 0.000 1.380 96 H HN 0.351 nan 8.280 nan 0.000 0.513 97 K N 0.173 120.643 120.400 0.117 0.000 2.057 97 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 97 K C 2.295 178.941 176.600 0.077 0.000 1.049 97 K CA 1.273 57.577 56.287 0.028 0.000 0.931 97 K CB 0.032 32.534 32.500 0.004 0.000 0.714 97 K HN 0.289 nan 8.250 nan 0.000 0.440 98 L N 0.575 121.871 121.223 0.122 0.000 2.093 98 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 98 L C 2.286 179.255 176.870 0.166 0.000 1.085 98 L CA 0.991 55.910 54.840 0.130 0.000 0.755 98 L CB -0.397 41.750 42.059 0.147 0.000 0.904 98 L HN 0.175 nan 8.230 nan 0.000 0.435 99 I N -0.497 120.218 120.570 0.241 0.000 2.163 99 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 99 I C 1.593 177.867 176.117 0.263 0.000 1.085 99 I CA 1.094 62.588 61.300 0.324 0.000 1.347 99 I CB -0.205 37.999 38.000 0.340 0.000 1.044 99 I HN 0.211 nan 8.210 nan 0.000 0.408 103 V N -0.127 119.745 119.914 -0.069 0.000 2.788 103 V HA 0.195 4.315 4.120 -0.000 0.000 0.241 103 V C 0.577 176.517 176.094 -0.256 0.000 1.083 103 V CA 1.075 63.220 62.300 -0.259 0.000 1.103 103 V CB 1.263 32.732 31.823 -0.590 0.000 0.800 103 V HN 0.181 nan 8.190 nan 0.000 0.476 104 S N -1.154 114.501 115.700 -0.075 0.000 2.541 104 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 104 S C 0.157 174.807 174.600 0.084 0.000 1.133 104 S CA -0.681 57.522 58.200 0.006 0.000 0.876 104 S CB 1.846 65.124 63.200 0.129 0.000 1.105 104 S HN 0.247 nan 8.310 nan 0.000 0.470 105 R N 1.234 121.771 120.500 0.062 0.000 2.297 105 R HA 0.197 4.537 4.340 -0.000 0.000 0.197 105 R C 0.460 176.816 176.300 0.092 0.000 0.943 105 R CA 0.050 56.192 56.100 0.071 0.000 1.038 105 R CB 0.112 30.438 30.300 0.043 0.000 0.957 105 R HN 0.348 nan 8.270 nan 0.000 0.484 109 V N 2.586 122.525 119.914 0.042 0.000 2.415 109 V HA 0.068 4.188 4.120 -0.000 0.000 0.267 109 V C 1.913 177.977 176.094 -0.049 0.000 1.042 109 V CA 0.022 62.295 62.300 -0.046 0.000 1.000 109 V CB 0.302 32.069 31.823 -0.094 0.000 1.015 109 V HN 0.475 nan 8.190 nan 0.000 0.478 110 L N 3.808 124.994 121.223 -0.062 0.000 2.127 110 L HA 0.224 4.564 4.340 -0.000 0.000 0.203 110 L C 0.999 177.826 176.870 -0.071 0.000 1.080 110 L CA 0.849 55.663 54.840 -0.045 0.000 0.768 110 L CB 0.052 42.095 42.059 -0.026 0.000 0.924 110 L HN 0.824 nan 8.230 nan 0.000 0.444 111 E N -0.816 119.311 120.200 -0.123 0.000 2.401 111 E HA 0.474 4.824 4.350 -0.000 0.000 0.280 111 E C -1.581 174.868 176.600 -0.251 0.000 1.039 111 E CA -0.655 55.660 56.400 -0.141 0.000 0.814 111 E CB 2.511 32.163 29.700 -0.081 0.000 1.275 111 E HN -0.223 nan 8.360 nan 0.000 0.448 112 V N 2.045 121.796 119.914 -0.272 0.000 2.638 112 V HA 0.447 4.566 4.120 -0.000 0.000 0.306 112 V C -0.106 175.885 176.094 -0.172 0.000 1.052 112 V CA -0.735 61.341 62.300 -0.374 0.000 0.885 112 V CB 1.568 32.990 31.823 -0.667 0.000 0.999 112 V HN 0.614 nan 8.190 nan 0.000 0.424 113 I N 3.582 124.089 120.570 -0.105 0.000 2.331 113 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 113 I C 0.162 176.287 176.117 0.013 0.000 0.998 113 I CA -0.204 61.103 61.300 0.013 0.000 1.267 113 I CB 1.094 39.146 38.000 0.086 0.000 1.386 113 I HN 0.653 nan 8.210 nan 0.000 0.476 114 N N 4.072 122.796 118.700 0.040 0.000 2.437 114 N HA 0.101 4.841 4.740 -0.000 0.000 0.243 114 N C 0.989 176.533 175.510 0.056 0.000 1.041 114 N CA -0.258 52.821 53.050 0.047 0.000 0.940 114 N CB 0.967 39.485 38.487 0.051 0.000 1.133 114 N HN 0.666 nan 8.380 nan 0.000 0.506 115 T N -1.281 113.291 114.554 0.030 0.000 3.055 115 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 115 T C 0.545 175.205 174.700 -0.067 0.000 1.111 115 T CA 0.577 62.665 62.100 -0.020 0.000 1.118 115 T CB -0.337 68.503 68.868 -0.047 0.000 0.909 115 T HN 0.643 nan 8.240 nan 0.000 0.501 116 N N 0.167 118.839 118.700 -0.047 0.000 3.243 116 N HA 0.237 4.977 4.740 -0.000 0.000 0.280 116 N C 0.023 175.562 175.510 0.048 0.000 1.545 116 N CA -0.932 52.095 53.050 -0.039 0.000 0.854 116 N CB 0.210 38.573 38.487 -0.206 0.000 1.612 116 N HN 0.138 nan 8.380 nan 0.000 0.577 117 Y N -2.164 118.143 120.300 0.012 0.000 2.466 117 Y HA 0.450 5.000 4.550 -0.000 0.000 0.272 117 Y C 0.122 176.245 175.900 0.372 0.000 1.169 117 Y CA -0.438 57.755 58.100 0.156 0.000 1.285 117 Y CB -0.755 37.793 38.460 0.147 0.000 1.078 117 Y HN 0.399 nan 8.280 nan 0.000 0.523 118 H N 0.560 119.408 119.070 -0.371 0.000 2.597 118 H HA 0.072 4.628 4.556 -0.000 0.000 0.370 118 H C 1.130 176.479 175.328 0.034 0.000 1.281 118 H CA 0.225 56.071 56.048 -0.336 0.000 1.422 118 H CB 1.409 30.883 29.762 -0.479 0.000 1.524 118 H HN 0.305 nan 8.280 nan 0.000 0.607 119 T N -1.485 113.098 114.554 0.049 0.000 2.788 119 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 119 T C 1.298 176.079 174.700 0.134 0.000 1.044 119 T CA 1.393 63.603 62.100 0.183 0.000 1.139 119 T CB -0.233 68.616 68.868 -0.032 0.000 0.867 119 T HN 0.692 nan 8.240 nan 0.000 0.454 120 D N 0.974 121.195 120.400 -0.298 0.000 2.312 120 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 120 D C 1.975 178.059 176.300 -0.359 0.000 0.964 120 D CA 0.442 53.912 54.000 -0.884 0.000 0.877 120 D CB -0.207 39.738 40.800 -1.424 0.000 0.924 120 D HN 0.265 nan 8.370 nan 0.000 0.515 121 R N -0.122 120.313 120.500 -0.109 0.000 2.335 121 R HA 0.426 4.766 4.340 -0.000 0.000 0.210 121 R C 1.138 177.492 176.300 0.089 0.000 0.892 121 R CA 0.714 56.805 56.100 -0.014 0.000 1.048 121 R CB 0.429 30.712 30.300 -0.028 0.000 1.067 121 R HN 0.285 nan 8.270 nan 0.000 0.524 122 A N -0.454 122.475 122.820 0.182 0.000 2.551 122 A HA 0.327 4.647 4.320 -0.000 0.000 0.252 122 A C 1.719 179.479 177.584 0.293 0.000 1.199 122 A CA 0.414 52.575 52.037 0.206 0.000 0.972 122 A CB 0.180 19.273 19.000 0.155 0.000 1.153 122 A HN 0.207 nan 8.150 nan 0.000 0.559 123 G N 0.439 109.494 108.800 0.425 0.000 2.432 123 G HA2 0.020 3.980 3.960 -0.000 0.000 0.219 123 G HA3 0.020 3.980 3.960 -0.000 0.000 0.219 123 G C 1.356 176.455 174.900 0.332 0.000 1.135 123 G CA 1.268 46.675 45.100 0.512 0.000 0.767 123 G HN 0.713 nan 8.290 nan 0.000 0.550 124 G N 0.485 109.469 108.800 0.306 0.000 2.679 124 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.212 124 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.212 124 G C 1.559 176.582 174.900 0.204 0.000 1.137 124 G CA 0.575 45.803 45.100 0.214 0.000 0.787 124 G HN 0.329 nan 8.290 nan 0.000 0.534 125 N N 1.639 120.493 118.700 0.257 0.000 2.149 125 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 125 N C 2.505 178.089 175.510 0.124 0.000 1.019 125 N CA 1.274 54.466 53.050 0.237 0.000 0.857 125 N CB -0.473 38.054 38.487 0.068 0.000 0.997 125 N HN 0.312 nan 8.380 nan 0.000 0.426 126 A N 0.056 122.911 122.820 0.058 0.000 1.917 126 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 126 A C 2.197 179.774 177.584 -0.013 0.000 1.182 126 A CA 1.464 53.512 52.037 0.019 0.000 0.633 126 A CB -1.004 18.012 19.000 0.027 0.000 0.819 126 A HN 0.471 nan 8.150 nan 0.000 0.448 127 Y N -1.313 118.885 120.300 -0.170 0.000 2.184 127 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 127 Y C 2.139 177.891 175.900 -0.247 0.000 1.129 127 Y CA 1.661 59.584 58.100 -0.295 0.000 1.144 127 Y CB -0.492 37.650 38.460 -0.531 0.000 0.995 127 Y HN 0.449 nan 8.280 nan 0.000 0.513 128 W N 1.009 122.307 121.300 -0.004 0.000 2.358 128 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 128 W C 2.369 178.791 176.519 -0.161 0.000 1.208 128 W CA 1.137 58.422 57.345 -0.101 0.000 1.274 128 W CB -0.208 29.244 29.460 -0.014 0.000 1.138 128 W HN -0.130 nan 8.180 nan 0.000 0.515 129 K N 0.152 120.603 120.400 0.084 0.000 2.057 129 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 129 K C 2.004 178.563 176.600 -0.068 0.000 1.049 129 K CA 1.625 57.914 56.287 0.003 0.000 0.931 129 K CB -0.596 31.900 32.500 -0.008 0.000 0.714 129 K HN 0.021 nan 8.250 nan 0.000 0.440 130 S N 1.341 116.955 115.700 -0.144 0.000 2.400 130 S HA -0.094 4.375 4.470 -0.000 0.000 0.232 130 S C 1.381 175.860 174.600 -0.202 0.000 1.025 130 S CA 1.025 59.116 58.200 -0.182 0.000 0.993 130 S CB -0.409 62.648 63.200 -0.238 0.000 0.808 130 S HN 0.342 nan 8.310 nan 0.000 0.478 134 A N 0.949 123.775 122.820 0.011 0.000 2.388 134 A HA 0.675 4.995 4.320 -0.000 0.000 0.257 134 A C 0.395 177.975 177.584 -0.008 0.000 1.095 134 A CA -0.078 51.962 52.037 0.004 0.000 0.791 134 A CB 0.426 19.445 19.000 0.031 0.000 1.029 134 A HN 0.253 nan 8.150 nan 0.000 0.489 135 K N 0.725 121.102 120.400 -0.038 0.000 2.295 135 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 135 K C -0.836 175.728 176.600 -0.060 0.000 1.011 135 K CA -0.157 56.099 56.287 -0.051 0.000 0.953 135 K CB 0.978 33.440 32.500 -0.063 0.000 0.956 135 K HN 0.374 nan 8.250 nan 0.000 0.477 136 V N 3.514 123.394 119.914 -0.057 0.000 2.370 136 V HA 0.259 4.379 4.120 -0.000 0.000 0.283 136 V C -0.416 175.625 176.094 -0.089 0.000 1.023 136 V CA -0.836 61.429 62.300 -0.058 0.000 0.857 136 V CB 1.505 33.314 31.823 -0.023 0.000 0.985 136 V HN 0.429 nan 8.190 nan 0.000 0.443 137 V N 4.503 124.368 119.914 -0.081 0.000 2.540 137 V HA 0.877 4.997 4.120 -0.000 0.000 0.302 137 V C -0.019 176.040 176.094 -0.058 0.000 1.035 137 V CA -0.164 62.067 62.300 -0.115 0.000 0.873 137 V CB 1.903 33.680 31.823 -0.076 0.000 0.992 137 V HN 1.053 nan 8.190 nan 0.000 0.428 138 S N 2.016 117.647 115.700 -0.116 0.000 2.643 138 S HA 0.644 5.114 4.470 -0.000 0.000 0.270 138 S C -0.307 174.279 174.600 -0.024 0.000 1.166 138 S CA -0.184 58.017 58.200 0.002 0.000 0.815 138 S CB 1.801 65.009 63.200 0.013 0.000 1.139 138 S HN 1.077 nan 8.310 nan 0.000 0.472 139 T N -0.645 113.978 114.554 0.115 0.000 2.813 139 T HA 0.389 4.739 4.350 -0.000 0.000 0.297 139 T C 1.124 175.819 174.700 -0.008 0.000 1.036 139 T CA -0.148 62.008 62.100 0.093 0.000 1.044 139 T CB 0.683 69.626 68.868 0.126 0.000 0.993 139 T HN 0.824 nan 8.240 nan 0.000 0.535 140 R N 0.539 121.020 120.500 -0.031 0.000 2.091 140 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 140 R C 2.582 178.847 176.300 -0.058 0.000 1.136 140 R CA 2.158 58.223 56.100 -0.058 0.000 0.959 140 R CB -0.881 29.383 30.300 -0.060 0.000 0.856 140 R HN 0.903 nan 8.270 nan 0.000 0.437 141 Q N -0.856 118.906 119.800 -0.064 0.000 2.096 141 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 141 Q C 1.458 177.425 176.000 -0.055 0.000 0.982 141 Q CA 2.243 58.000 55.803 -0.077 0.000 0.850 141 Q CB -0.121 28.552 28.738 -0.110 0.000 0.901 141 Q HN 0.402 nan 8.270 nan 0.000 0.422 142 T N 1.044 115.594 114.554 -0.008 0.000 2.746 142 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 142 T C 1.712 176.424 174.700 0.019 0.000 1.039 142 T CA 1.238 63.365 62.100 0.045 0.000 1.142 142 T CB -0.220 68.698 68.868 0.083 0.000 0.866 142 T HN 0.256 nan 8.240 nan 0.000 0.444 143 R N 1.258 121.748 120.500 -0.017 0.000 2.081 143 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 143 R C 1.554 177.824 176.300 -0.051 0.000 1.131 143 R CA 1.668 57.746 56.100 -0.037 0.000 0.960 143 R CB -0.586 29.676 30.300 -0.063 0.000 0.856 143 R HN 0.317 nan 8.270 nan 0.000 0.436 144 D N 0.786 121.146 120.400 -0.067 0.000 2.117 144 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 144 D C 2.116 178.350 176.300 -0.110 0.000 0.982 144 D CA 0.877 54.831 54.000 -0.076 0.000 0.828 144 D CB -0.226 40.529 40.800 -0.076 0.000 0.967 144 D HN 0.225 nan 8.370 nan 0.000 0.464 145 L N 0.257 121.367 121.223 -0.189 0.000 2.083 145 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 145 L C 2.557 179.233 176.870 -0.324 0.000 1.083 145 L CA 0.734 55.333 54.840 -0.401 0.000 0.752 145 L CB -0.268 41.311 42.059 -0.800 0.000 0.899 145 L HN 0.060 nan 8.230 nan 0.000 0.433 146 M N 0.010 119.565 119.600 -0.076 0.000 2.117 146 M HA -0.275 4.205 4.480 -0.000 0.000 0.262 146 M C 2.356 178.732 176.300 0.126 0.000 1.065 146 M CA 1.837 57.245 55.300 0.178 0.000 1.114 146 M CB -0.006 32.673 32.600 0.131 0.000 1.361 146 M HN 0.043 nan 8.290 nan 0.000 0.408 147 K N 0.111 120.525 120.400 0.024 0.000 2.032 147 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 147 K C 1.859 178.496 176.600 0.060 0.000 1.048 147 K CA 2.265 58.566 56.287 0.025 0.000 0.927 147 K CB -0.237 32.255 32.500 -0.013 0.000 0.712 147 K HN 0.496 nan 8.250 nan 0.000 0.441 148 S N -0.933 114.783 115.700 0.026 0.000 2.425 148 S HA -0.001 4.469 4.470 -0.000 0.000 0.225 148 S C 0.846 175.492 174.600 0.077 0.000 1.024 148 S CA 0.912 59.131 58.200 0.031 0.000 0.951 148 S CB 0.042 63.235 63.200 -0.013 0.000 0.796 148 S HN 0.300 nan 8.310 nan 0.000 0.498 149 D N -0.582 119.877 120.400 0.098 0.000 2.469 149 D HA 0.207 4.847 4.640 -0.000 0.000 0.215 149 D C 0.855 177.349 176.300 0.323 0.000 1.154 149 D CA -0.309 53.795 54.000 0.174 0.000 0.832 149 D CB -0.264 40.607 40.800 0.117 0.000 1.008 149 D HN 0.446 nan 8.370 nan 0.000 0.506 150 W N 2.002 123.388 121.300 0.144 0.000 2.335 150 W HA -0.255 4.405 4.660 -0.000 0.000 0.311 150 W C 1.854 178.444 176.519 0.118 0.000 1.213 150 W CA 1.784 59.221 57.345 0.153 0.000 1.274 150 W CB 0.019 29.553 29.460 0.123 0.000 1.148 150 W HN 0.053 nan 8.180 nan 0.000 0.498 151 A N 0.506 123.427 122.820 0.168 0.000 1.917 151 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 151 A C 1.918 179.490 177.584 -0.020 0.000 1.182 151 A CA 2.208 54.262 52.037 0.029 0.000 0.633 151 A CB -1.189 17.872 19.000 0.101 0.000 0.819 151 A HN 0.581 nan 8.150 nan 0.000 0.448 152 E N -0.762 119.469 120.200 0.051 0.000 2.047 152 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 152 E C 1.829 178.460 176.600 0.052 0.000 0.987 152 E CA 1.374 57.827 56.400 0.088 0.000 0.799 152 E CB -0.214 29.581 29.700 0.157 0.000 0.752 152 E HN 0.484 nan 8.360 nan 0.000 0.449 153 I N 0.429 120.946 120.570 -0.088 0.000 2.315 153 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 153 I C 2.031 177.949 176.117 -0.332 0.000 1.117 153 I CA 0.830 61.934 61.300 -0.327 0.000 1.404 153 I CB -0.105 37.481 38.000 -0.689 0.000 1.071 153 I HN 0.022 nan 8.210 nan 0.000 0.419 154 V N 1.138 120.778 119.914 -0.457 0.000 2.295 154 V HA -0.284 3.835 4.120 -0.000 0.000 0.246 154 V C 2.747 178.751 176.094 -0.150 0.000 1.049 154 V CA 1.883 63.951 62.300 -0.386 0.000 1.024 154 V CB -1.476 30.068 31.823 -0.466 0.000 0.648 154 V HN 0.557 nan 8.190 nan 0.000 0.447 155 A N -0.752 122.024 122.820 -0.074 0.000 1.902 155 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 155 A C 2.126 179.723 177.584 0.022 0.000 1.181 155 A CA 1.968 54.000 52.037 -0.009 0.000 0.623 155 A CB -0.716 18.299 19.000 0.025 0.000 0.818 155 A HN 0.544 nan 8.150 nan 0.000 0.443 156 F N 1.109 121.018 119.950 -0.068 0.000 2.171 156 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 156 F C 2.444 178.194 175.800 -0.083 0.000 1.090 156 F CA 2.145 60.131 58.000 -0.024 0.000 1.293 156 F CB -0.341 38.721 39.000 0.102 0.000 1.013 156 F HN 0.196 nan 8.300 nan 0.000 0.486 157 T N 0.427 114.980 114.554 -0.002 0.000 2.746 157 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 157 T C 1.961 176.505 174.700 -0.260 0.000 1.039 157 T CA 1.448 63.435 62.100 -0.188 0.000 1.142 157 T CB -0.235 68.374 68.868 -0.430 0.000 0.866 157 T HN 0.254 nan 8.240 nan 0.000 0.444 158 R N 0.686 121.080 120.500 -0.177 0.000 2.189 158 R HA 0.076 4.416 4.340 -0.000 0.000 0.218 158 R C 2.477 178.701 176.300 -0.126 0.000 1.074 158 R CA 0.661 56.697 56.100 -0.107 0.000 0.991 158 R CB -0.068 30.212 30.300 -0.033 0.000 0.883 158 R HN 0.316 nan 8.270 nan 0.000 0.457 159 K N 0.244 120.531 120.400 -0.188 0.000 2.026 159 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 159 K C 1.894 178.376 176.600 -0.198 0.000 1.048 159 K CA 1.702 57.865 56.287 -0.206 0.000 0.929 159 K CB -0.149 32.161 32.500 -0.318 0.000 0.713 159 K HN 0.263 nan 8.250 nan 0.000 0.439 160 G N 0.156 108.811 108.800 -0.241 0.000 2.539 160 G HA2 0.057 4.016 3.960 -0.000 0.000 0.215 160 G HA3 0.057 4.016 3.960 -0.000 0.000 0.215 160 G C 0.600 175.430 174.900 -0.117 0.000 1.141 160 G CA 0.059 45.056 45.100 -0.173 0.000 0.806 160 G HN 0.195 nan 8.290 nan 0.000 0.533 161 L N 1.218 122.364 121.223 -0.129 0.000 2.529 161 L HA 0.293 4.633 4.340 -0.000 0.000 0.246 161 L C -1.779 175.069 176.870 -0.036 0.000 1.394 161 L CA -1.522 53.268 54.840 -0.082 0.000 0.906 161 L CB 2.402 44.353 42.059 -0.178 0.000 1.170 161 L HN -0.104 nan 8.230 nan 0.000 0.501 162 P HA -0.206 nan 4.420 nan 0.000 0.219 162 P C 1.206 178.523 177.300 0.029 0.000 1.146 162 P CA 1.187 64.285 63.100 -0.004 0.000 0.808 162 P CB 0.200 31.894 31.700 -0.011 0.000 0.779 163 E N -0.604 119.633 120.200 0.062 0.000 2.338 163 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 163 E C 0.517 177.191 176.600 0.124 0.000 1.007 163 E CA 0.222 56.684 56.400 0.105 0.000 0.849 163 E CB -1.269 28.523 29.700 0.153 0.000 0.774 163 E HN 0.303 nan 8.360 nan 0.000 0.506 164 Y N 4.182 124.418 120.300 -0.107 0.000 2.526 164 Y HA 0.100 4.649 4.550 -0.000 0.000 0.330 164 Y C -2.003 173.801 175.900 -0.160 0.000 1.156 164 Y CA -2.153 55.750 58.100 -0.329 0.000 1.419 164 Y CB 0.513 38.646 38.460 -0.544 0.000 1.250 164 Y HN -0.057 nan 8.280 nan 0.000 0.540 165 P HA -0.020 nan 4.420 nan 0.000 0.271 165 P C -0.906 176.278 177.300 -0.193 0.000 1.218 165 P CA -0.165 62.743 63.100 -0.320 0.000 0.780 165 P CB 0.784 32.297 31.700 -0.312 0.000 0.901 166 D N 2.484 122.853 120.400 -0.051 0.000 2.545 166 D HA 0.115 4.754 4.640 -0.000 0.000 0.227 166 D C -0.124 176.213 176.300 0.061 0.000 1.150 166 D CA 0.054 54.065 54.000 0.018 0.000 1.046 166 D CB -0.969 39.845 40.800 0.024 0.000 1.098 166 D HN 0.225 nan 8.370 nan 0.000 0.502 167 L N 4.046 125.336 121.223 0.112 0.000 2.360 167 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 167 L C -1.603 175.515 176.870 0.415 0.000 1.121 167 L CA -1.690 53.292 54.840 0.237 0.000 0.845 167 L CB 0.564 42.836 42.059 0.356 0.000 1.143 167 L HN 0.196 nan 8.230 nan 0.000 0.452 168 P HA 0.020 nan 4.420 nan 0.000 0.269 168 P C -0.454 176.983 177.300 0.228 0.000 1.215 168 P CA -0.620 62.634 63.100 0.257 0.000 0.780 168 P CB 0.615 32.385 31.700 0.118 0.000 0.898 169 L N 3.287 124.560 121.223 0.084 0.000 2.499 169 L HA 0.109 4.448 4.340 -0.000 0.000 0.273 169 L C -0.705 175.991 176.870 -0.290 0.000 1.195 169 L CA 0.551 55.169 54.840 -0.370 0.000 0.882 169 L CB -0.020 41.941 42.059 -0.162 0.000 1.133 169 L HN 0.063 nan 8.230 nan 0.000 0.483 170 V N 7.173 126.823 119.914 -0.441 0.000 2.445 170 V HA 0.329 4.449 4.120 -0.000 0.000 0.283 170 V C 0.063 175.995 176.094 -0.270 0.000 1.014 170 V CA -0.581 61.567 62.300 -0.254 0.000 0.852 170 V CB 1.219 32.946 31.823 -0.160 0.000 1.021 170 V HN 0.652 nan 8.190 nan 0.000 0.435 171 L N 5.914 127.024 121.223 -0.189 0.000 2.418 171 L HA 0.455 4.795 4.340 -0.000 0.000 0.265 171 L C -2.126 174.676 176.870 -0.113 0.000 1.143 171 L CA -1.736 53.011 54.840 -0.155 0.000 0.809 171 L CB 0.961 42.949 42.059 -0.118 0.000 1.124 171 L HN 0.357 nan 8.230 nan 0.000 0.456 172 P HA -0.027 nan 4.420 nan 0.000 0.264 172 P C -0.525 176.712 177.300 -0.104 0.000 1.183 172 P CA 0.126 63.170 63.100 -0.093 0.000 0.763 172 P CB 0.332 31.975 31.700 -0.094 0.000 0.807 173 N N 1.250 119.888 118.700 -0.103 0.000 2.236 173 N HA 0.040 4.779 4.740 -0.000 0.000 0.196 173 N C -0.611 174.812 175.510 -0.144 0.000 1.114 173 N CA 0.272 53.258 53.050 -0.108 0.000 0.859 173 N CB 0.132 38.570 38.487 -0.082 0.000 0.982 173 N HN 0.097 nan 8.380 nan 0.000 0.493 174 V N 1.149 120.948 119.914 -0.190 0.000 2.443 174 V HA 0.457 4.577 4.120 -0.000 0.000 0.293 174 V C -0.804 175.029 176.094 -0.434 0.000 1.021 174 V CA -0.857 61.264 62.300 -0.299 0.000 0.848 174 V CB 1.900 33.554 31.823 -0.282 0.000 0.998 174 V HN -0.095 nan 8.190 nan 0.000 0.424 175 V N 4.614 124.233 119.914 -0.490 0.000 2.531 175 V HA 0.538 4.657 4.120 -0.000 0.000 0.301 175 V C -0.694 175.075 176.094 -0.542 0.000 1.034 175 V CA -0.679 61.368 62.300 -0.421 0.000 0.865 175 V CB 1.928 33.614 31.823 -0.228 0.000 0.995 175 V HN 0.795 nan 8.190 nan 0.000 0.424 176 H N 3.017 121.938 119.070 -0.248 0.000 2.459 176 H HA 0.377 4.933 4.556 -0.000 0.000 0.332 176 H C 0.008 175.295 175.328 -0.068 0.000 1.094 176 H CA -0.594 55.337 56.048 -0.195 0.000 1.224 176 H CB 2.300 31.856 29.762 -0.344 0.000 1.449 176 H HN 0.636 nan 8.280 nan 0.000 0.484 177 D N 1.907 122.354 120.400 0.079 0.000 2.347 177 D HA 0.053 4.692 4.640 -0.000 0.000 0.213 177 D C 1.285 177.624 176.300 0.064 0.000 0.985 177 D CA 0.473 54.496 54.000 0.040 0.000 0.879 177 D CB 1.007 41.815 40.800 0.014 0.000 0.919 177 D HN 0.674 nan 8.370 nan 0.000 0.526 178 G N -0.252 108.627 108.800 0.131 0.000 3.135 178 G HA2 0.266 4.226 3.960 -0.000 0.000 0.278 178 G HA3 0.266 4.226 3.960 -0.000 0.000 0.278 178 G C -0.890 174.146 174.900 0.227 0.000 1.302 178 G CA -0.525 44.655 45.100 0.134 0.000 0.880 178 G HN -0.204 nan 8.290 nan 0.000 0.574 179 D N -0.069 120.437 120.400 0.176 0.000 2.368 179 D HA 0.508 5.148 4.640 -0.000 0.000 0.240 179 D C -0.261 176.124 176.300 0.142 0.000 1.169 179 D CA 0.689 54.775 54.000 0.144 0.000 0.906 179 D CB 0.931 41.792 40.800 0.101 0.000 1.187 179 D HN 0.353 nan 8.370 nan 0.000 0.435 180 F N -2.555 117.328 119.950 -0.112 0.000 2.713 180 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 180 F C -0.700 174.987 175.800 -0.188 0.000 1.141 180 F CA -1.085 56.755 58.000 -0.267 0.000 0.939 180 F CB 1.263 39.818 39.000 -0.741 0.000 1.325 180 F HN 0.248 nan 8.300 nan 0.000 0.453 181 T N 0.125 114.681 114.554 0.004 0.000 2.916 181 T HA 0.860 5.210 4.350 -0.000 0.000 0.292 181 T C -1.266 173.445 174.700 0.019 0.000 1.055 181 T CA -0.746 61.319 62.100 -0.059 0.000 1.009 181 T CB 1.985 70.812 68.868 -0.067 0.000 1.118 181 T HN 0.883 nan 8.240 nan 0.000 0.497 182 L N 0.642 121.833 121.223 -0.053 0.000 2.277 182 L HA 0.560 4.900 4.340 -0.000 0.000 0.254 182 L C -0.344 176.452 176.870 -0.124 0.000 1.044 182 L CA -1.356 53.456 54.840 -0.047 0.000 0.842 182 L CB 1.672 43.714 42.059 -0.029 0.000 1.422 182 L HN 0.714 nan 8.230 nan 0.000 0.422 183 Q N 1.388 121.130 119.800 -0.097 0.000 2.463 183 Q HA -0.181 4.159 4.340 -0.000 0.000 0.299 183 Q C -0.630 175.327 176.000 -0.073 0.000 1.353 183 Q CA 0.662 56.399 55.803 -0.110 0.000 0.828 183 Q CB -1.232 27.302 28.738 -0.339 0.000 1.157 183 Q HN 0.712 nan 8.270 nan 0.000 0.436 184 E N -2.018 118.164 120.200 -0.031 0.000 2.360 184 E HA -0.278 4.072 4.350 -0.000 0.000 0.238 184 E C 0.916 177.498 176.600 -0.030 0.000 1.186 184 E CA 1.829 58.221 56.400 -0.014 0.000 0.719 184 E CB -1.837 27.871 29.700 0.013 0.000 1.236 184 E HN 1.001 nan 8.360 nan 0.000 0.386 185 G N -0.448 108.318 108.800 -0.057 0.000 2.179 185 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 185 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 185 G C 0.881 175.723 174.900 -0.097 0.000 0.977 185 G CA 0.608 45.670 45.100 -0.064 0.000 0.641 185 G HN 0.202 nan 8.290 nan 0.000 0.533 186 K N -0.299 120.013 120.400 -0.148 0.000 2.393 186 K HA 0.423 4.743 4.320 -0.000 0.000 0.193 186 K C 0.695 177.100 176.600 -0.324 0.000 1.026 186 K CA 0.412 56.593 56.287 -0.178 0.000 1.064 186 K CB 0.739 33.164 32.500 -0.125 0.000 0.833 186 K HN 0.444 nan 8.250 nan 0.000 0.521 187 V N 2.367 122.049 119.914 -0.387 0.000 2.447 187 V HA 0.358 4.478 4.120 -0.000 0.000 0.292 187 V C -0.558 175.318 176.094 -0.363 0.000 1.021 187 V CA -0.882 61.120 62.300 -0.496 0.000 0.850 187 V CB 1.734 33.276 31.823 -0.469 0.000 1.005 187 V HN 0.037 nan 8.190 nan 0.000 0.426 188 R N 3.554 123.843 120.500 -0.352 0.000 2.388 188 R HA 0.792 5.132 4.340 -0.000 0.000 0.314 188 R C -0.438 175.748 176.300 -0.190 0.000 0.959 188 R CA -0.432 55.553 56.100 -0.191 0.000 0.851 188 R CB 2.232 32.530 30.300 -0.003 0.000 1.168 188 R HN 0.733 nan 8.270 nan 0.000 0.472 189 A N 4.279 126.827 122.820 -0.453 0.000 2.292 189 A HA 0.747 5.066 4.320 -0.000 0.000 0.319 189 A C -0.632 176.751 177.584 -0.336 0.000 1.206 189 A CA -0.572 51.095 52.037 -0.616 0.000 0.835 189 A CB 0.263 18.446 19.000 -1.363 0.000 1.164 189 A HN 0.707 nan 8.150 nan 0.000 0.505 190 F N 0.363 120.190 119.950 -0.204 0.000 2.645 190 F HA 0.676 5.203 4.527 -0.000 0.000 0.310 190 F C -1.272 174.601 175.800 0.122 0.000 1.102 190 F CA -1.442 56.531 58.000 -0.044 0.000 0.952 190 F CB 1.158 40.128 39.000 -0.050 0.000 1.326 190 F HN 0.563 nan 8.300 nan 0.000 0.456 191 Y N 1.954 122.382 120.300 0.213 0.000 2.341 191 Y HA 0.707 5.256 4.550 -0.000 0.000 0.337 191 Y C -0.270 175.791 175.900 0.269 0.000 1.014 191 Y CA -0.720 57.474 58.100 0.156 0.000 1.111 191 Y CB 2.067 40.585 38.460 0.097 0.000 1.194 191 Y HN 0.980 nan 8.280 nan 0.000 0.462 192 A N 4.289 126.936 122.820 -0.288 0.000 2.610 192 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 192 A C 0.514 177.803 177.584 -0.491 0.000 1.116 192 A CA 0.233 52.134 52.037 -0.225 0.000 0.963 192 A CB -0.684 18.360 19.000 0.074 0.000 1.220 192 A HN 1.724 nan 8.150 nan 0.000 0.530 193 G N 0.035 108.098 108.800 -1.228 0.000 2.479 193 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 193 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 193 G C -3.479 171.202 174.900 -0.365 0.000 1.295 193 G CA -0.442 44.237 45.100 -0.702 0.000 0.922 193 G HN 0.202 nan 8.290 nan 0.000 0.582 194 P HA 0.591 nan 4.420 nan 0.000 0.274 194 P C 0.394 177.585 177.300 -0.182 0.000 1.231 194 P CA 0.965 64.027 63.100 -0.063 0.000 0.790 194 P CB 1.845 33.558 31.700 0.021 0.000 0.951 195 A N 1.458 124.103 122.820 -0.291 0.000 1.905 195 A HA 0.086 4.406 4.320 -0.000 0.000 0.173 195 A C 1.865 179.165 177.584 -0.473 0.000 1.379 195 A CA 0.162 51.786 52.037 -0.689 0.000 2.322 195 A CB -0.943 17.357 19.000 -1.167 0.000 2.641 195 A HN 0.655 nan 8.150 nan 0.000 1.109 196 H N 1.257 119.980 119.070 -0.579 0.000 2.387 196 H HA -0.013 4.543 4.556 -0.000 0.000 0.299 196 H C 0.579 175.884 175.328 -0.038 0.000 1.090 196 H CA 2.351 58.360 56.048 -0.065 0.000 1.332 196 H CB 0.084 29.818 29.762 -0.047 0.000 1.386 196 H HN 0.650 nan 8.280 nan 0.000 0.516 197 T N -3.487 110.927 114.554 -0.232 0.000 2.907 197 T HA 0.296 4.646 4.350 -0.000 0.000 0.290 197 T C -2.216 172.455 174.700 -0.047 0.000 1.066 197 T CA -1.819 60.184 62.100 -0.160 0.000 1.012 197 T CB 2.147 70.850 68.868 -0.274 0.000 1.184 197 T HN -0.176 nan 8.240 nan 0.000 0.522 198 P HA 0.000 nan 4.420 nan 0.000 0.222 198 P C 0.863 178.229 177.300 0.110 0.000 1.147 198 P CA 0.974 64.114 63.100 0.065 0.000 0.790 198 P CB 0.059 31.800 31.700 0.069 0.000 0.780 199 D N -2.090 118.363 120.400 0.088 0.000 2.441 199 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 199 D C 1.008 177.352 176.300 0.074 0.000 1.102 199 D CA -0.052 54.016 54.000 0.114 0.000 0.840 199 D CB -0.743 40.113 40.800 0.094 0.000 0.990 199 D HN -0.079 nan 8.370 nan 0.000 0.505 200 G N 1.948 110.716 108.800 -0.053 0.000 2.265 200 G HA2 0.344 4.304 3.960 -0.000 0.000 0.240 200 G HA3 0.344 4.304 3.960 -0.000 0.000 0.240 200 G C 0.505 175.246 174.900 -0.266 0.000 1.270 200 G CA -0.134 44.848 45.100 -0.197 0.000 0.901 200 G HN 0.462 nan 8.290 nan 0.000 0.507 201 I N -0.622 119.770 120.570 -0.296 0.000 2.863 201 I HA 0.802 4.972 4.170 -0.000 0.000 0.311 201 I C -0.796 174.945 176.117 -0.627 0.000 1.026 201 I CA -1.443 59.656 61.300 -0.336 0.000 1.077 201 I CB 1.910 39.832 38.000 -0.131 0.000 1.262 201 I HN 0.245 nan 8.210 nan 0.000 0.461 202 F N 2.297 121.862 119.950 -0.642 0.000 2.432 202 F HA 0.676 5.202 4.527 -0.000 0.000 0.329 202 F C -0.076 175.337 175.800 -0.644 0.000 1.076 202 F CA -0.795 56.767 58.000 -0.731 0.000 1.018 202 F CB 2.006 40.316 39.000 -1.150 0.000 1.201 202 F HN 0.108 nan 8.300 nan 0.000 0.489 203 V N 2.729 122.572 119.914 -0.118 0.000 2.483 203 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 203 V C -1.430 174.635 176.094 -0.049 0.000 1.027 203 V CA -0.941 61.267 62.300 -0.154 0.000 0.855 203 V CB 1.521 33.253 31.823 -0.152 0.000 0.995 203 V HN 0.583 nan 8.190 nan 0.000 0.424 204 Y N 5.416 125.567 120.300 -0.249 0.000 2.393 204 Y HA 0.796 5.346 4.550 -0.000 0.000 0.341 204 Y C -1.046 174.631 175.900 -0.371 0.000 0.988 204 Y CA -1.505 56.528 58.100 -0.112 0.000 1.078 204 Y CB 1.535 40.077 38.460 0.136 0.000 1.203 204 Y HN 0.516 nan 8.280 nan 0.000 0.453 210 D N 1.082 121.458 120.400 -0.040 0.000 2.144 210 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 210 D C 0.628 176.944 176.300 0.026 0.000 0.978 210 D CA 1.371 55.387 54.000 0.026 0.000 0.833 210 D CB 0.261 41.106 40.800 0.076 0.000 0.961 210 D HN 0.488 nan 8.370 nan 0.000 0.470 216 V N 1.607 121.626 119.914 0.176 0.000 2.459 216 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 216 V C -0.530 175.855 176.094 0.486 0.000 1.029 216 V CA -0.775 61.687 62.300 0.268 0.000 0.874 216 V CB 1.875 33.783 31.823 0.141 0.000 0.985 216 V HN 0.315 nan 8.190 nan 0.000 0.438 217 L N 5.560 127.055 121.223 0.453 0.000 2.322 217 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 217 L C -1.196 175.941 176.870 0.445 0.000 1.014 217 L CA -0.298 54.831 54.840 0.482 0.000 0.815 217 L CB 1.401 43.670 42.059 0.349 0.000 1.247 217 L HN 0.641 nan 8.230 nan 0.000 0.421 218 Y N 3.250 123.728 120.300 0.297 0.000 2.352 218 Y HA 0.631 5.181 4.550 -0.000 0.000 0.339 218 Y C 0.653 176.613 175.900 0.099 0.000 0.992 218 Y CA -0.616 57.595 58.100 0.184 0.000 1.100 218 Y CB 2.287 40.873 38.460 0.210 0.000 1.192 218 Y HN 0.651 nan 8.280 nan 0.000 0.458 219 G N 2.889 111.394 108.800 -0.493 0.000 3.651 219 G HA2 0.417 4.376 3.960 -0.000 0.000 0.279 219 G HA3 0.417 4.376 3.960 -0.000 0.000 0.279 219 G C 0.727 175.062 174.900 -0.941 0.000 1.024 219 G CA 0.164 44.884 45.100 -0.633 0.000 0.813 219 G HN 1.324 nan 8.290 nan 0.000 0.518 220 G N 0.279 108.159 108.800 -1.533 0.000 2.634 220 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.309 220 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.309 220 G C 1.374 175.855 174.900 -0.697 0.000 1.265 220 G CA 0.705 45.181 45.100 -1.040 0.000 0.998 220 G HN 0.669 nan 8.290 nan 0.000 0.551 221 C N 0.909 119.879 119.300 -0.550 0.000 2.466 221 C HA 0.170 4.630 4.460 -0.000 0.000 0.283 221 C C 2.926 177.596 174.990 -0.534 0.000 1.472 221 C CA 0.973 59.658 59.018 -0.556 0.000 1.765 221 C CB -1.840 25.502 27.740 -0.663 0.000 1.724 221 C HN 0.447 nan 8.230 nan 0.000 0.560 222 I N 0.121 120.394 120.570 -0.495 0.000 2.315 222 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 222 I C 0.681 176.571 176.117 -0.378 0.000 1.117 222 I CA 1.278 62.346 61.300 -0.386 0.000 1.404 222 I CB -0.116 37.575 38.000 -0.515 0.000 1.071 222 I HN 0.226 nan 8.210 nan 0.000 0.419 223 L N 1.565 122.574 121.223 -0.356 0.000 2.365 223 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 223 L C -0.540 176.196 176.870 -0.223 0.000 1.000 223 L CA -0.543 54.146 54.840 -0.253 0.000 0.819 223 L CB 1.705 43.713 42.059 -0.085 0.000 1.284 223 L HN 0.123 nan 8.230 nan 0.000 0.418 224 K N 1.024 121.352 120.400 -0.121 0.000 3.073 224 K HA 0.263 4.583 4.320 -0.000 0.000 0.300 224 K C -0.570 176.110 176.600 0.133 0.000 1.082 224 K CA -0.863 55.413 56.287 -0.017 0.000 0.803 224 K CB 1.295 33.812 32.500 0.028 0.000 1.488 224 K HN 0.381 nan 8.250 nan 0.000 0.372 225 E N 0.585 120.858 120.200 0.121 0.000 2.102 225 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 225 E C -0.064 176.741 176.600 0.342 0.000 0.971 225 E CA 0.740 57.231 56.400 0.152 0.000 0.821 225 E CB 0.343 30.092 29.700 0.082 0.000 0.777 225 E HN 0.247 nan 8.360 nan 0.000 0.460 232 G N 0.977 109.897 108.800 0.200 0.000 2.593 232 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 232 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 232 G C -0.373 174.659 174.900 0.219 0.000 1.312 232 G CA 0.120 45.335 45.100 0.192 0.000 0.896 232 G HN 0.557 nan 8.290 nan 0.000 0.574 233 N N 0.715 119.583 118.700 0.280 0.000 2.425 233 N HA 0.462 5.202 4.740 -0.000 0.000 0.268 233 N C 0.990 176.711 175.510 0.352 0.000 0.991 233 N CA -0.372 52.867 53.050 0.315 0.000 0.931 233 N CB 0.889 39.607 38.487 0.385 0.000 1.130 233 N HN 0.481 nan 8.380 nan 0.000 0.493 234 L N 2.180 123.547 121.223 0.239 0.000 2.700 234 L HA 0.150 4.489 4.340 -0.000 0.000 0.234 234 L C 1.639 178.551 176.870 0.069 0.000 1.156 234 L CA -0.044 54.909 54.840 0.189 0.000 0.946 234 L CB 0.161 42.312 42.059 0.153 0.000 1.216 234 L HN 0.411 nan 8.230 nan 0.000 0.493 235 S N 0.302 116.005 115.700 0.004 0.000 2.419 235 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 235 S C 1.282 175.532 174.600 -0.582 0.000 1.016 235 S CA 1.403 59.431 58.200 -0.287 0.000 0.974 235 S CB -0.162 62.783 63.200 -0.425 0.000 0.786 235 S HN 0.404 nan 8.310 nan 0.000 0.492 236 F N 1.050 120.904 119.950 -0.160 0.000 2.678 236 F HA 0.497 5.024 4.527 -0.000 0.000 0.305 236 F C 1.039 176.771 175.800 -0.112 0.000 1.090 236 F CA -0.538 57.380 58.000 -0.137 0.000 1.272 236 F CB -0.063 38.851 39.000 -0.142 0.000 1.060 236 F HN 0.050 nan 8.300 nan 0.000 0.576 237 A N -0.051 122.798 122.820 0.048 0.000 2.286 237 A HA 0.345 4.665 4.320 -0.000 0.000 0.286 237 A C -0.388 177.253 177.584 0.095 0.000 1.097 237 A CA -0.349 51.744 52.037 0.094 0.000 0.821 237 A CB 0.263 19.405 19.000 0.237 0.000 1.076 237 A HN 0.074 nan 8.150 nan 0.000 0.490 238 D N 2.078 122.542 120.400 0.107 0.000 2.485 238 D HA 0.306 4.946 4.640 -0.000 0.000 0.229 238 D C 0.943 177.344 176.300 0.169 0.000 1.101 238 D CA -0.319 53.741 54.000 0.100 0.000 0.906 238 D CB 0.862 41.700 40.800 0.064 0.000 1.019 238 D HN 0.068 nan 8.370 nan 0.000 0.516 239 V N 4.431 124.440 119.914 0.157 0.000 2.343 239 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 239 V C 2.412 178.595 176.094 0.149 0.000 1.051 239 V CA 1.502 63.906 62.300 0.173 0.000 1.036 239 V CB -0.266 31.614 31.823 0.096 0.000 0.654 239 V HN 0.504 nan 8.190 nan 0.000 0.451 240 K N 0.208 120.670 120.400 0.103 0.000 2.103 240 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 240 K C 2.249 178.909 176.600 0.099 0.000 1.052 240 K CA 1.341 57.677 56.287 0.082 0.000 0.945 240 K CB -0.321 32.212 32.500 0.054 0.000 0.722 240 K HN 0.469 nan 8.250 nan 0.000 0.443 241 A N 0.515 123.398 122.820 0.105 0.000 2.014 241 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 241 A C 1.852 179.519 177.584 0.137 0.000 1.163 241 A CA 0.809 52.900 52.037 0.091 0.000 0.652 241 A CB -0.537 18.497 19.000 0.056 0.000 0.808 241 A HN 0.269 nan 8.150 nan 0.000 0.449 242 Y N 1.472 121.808 120.300 0.060 0.000 2.040 242 Y HA -0.180 4.370 4.550 -0.000 0.000 0.275 242 Y C -0.378 175.574 175.900 0.086 0.000 1.171 242 Y CA 2.481 60.633 58.100 0.087 0.000 1.123 242 Y CB -1.002 37.535 38.460 0.129 0.000 0.963 242 Y HN 0.311 nan 8.280 nan 0.000 0.493 243 P HA -0.145 nan 4.420 nan 0.000 0.221 243 P C 0.978 178.355 177.300 0.128 0.000 1.150 243 P CA 1.759 64.976 63.100 0.194 0.000 0.800 243 P CB -0.111 31.652 31.700 0.105 0.000 0.787 244 Q N -0.597 119.264 119.800 0.102 0.000 2.119 244 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 244 Q C 2.209 178.233 176.000 0.040 0.000 0.972 244 Q CA 1.815 57.652 55.803 0.057 0.000 0.847 244 Q CB -0.876 27.888 28.738 0.044 0.000 0.903 244 Q HN 0.224 nan 8.270 nan 0.000 0.433 245 T N 1.355 115.938 114.554 0.048 0.000 2.708 245 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 245 T C 1.804 176.536 174.700 0.053 0.000 1.037 245 T CA 0.860 62.971 62.100 0.018 0.000 1.146 245 T CB -0.172 68.680 68.868 -0.026 0.000 0.865 245 T HN 0.184 nan 8.240 nan 0.000 0.435 246 L N 0.784 122.080 121.223 0.122 0.000 2.131 246 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 246 L C 2.787 179.675 176.870 0.030 0.000 1.092 246 L CA 1.100 56.006 54.840 0.110 0.000 0.759 246 L CB -0.498 41.681 42.059 0.201 0.000 0.903 246 L HN 0.212 nan 8.230 nan 0.000 0.435 247 E N 0.065 120.283 120.200 0.031 0.000 2.158 247 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 247 E C 2.278 178.859 176.600 -0.031 0.000 0.982 247 E CA 0.563 56.964 56.400 0.001 0.000 0.823 247 E CB -0.002 29.704 29.700 0.011 0.000 0.766 247 E HN 0.445 nan 8.360 nan 0.000 0.468 248 R N 0.517 120.996 120.500 -0.035 0.000 2.081 248 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 248 R C 2.498 178.734 176.300 -0.106 0.000 1.131 248 R CA 0.980 57.044 56.100 -0.061 0.000 0.960 248 R CB -0.412 29.855 30.300 -0.054 0.000 0.856 248 R HN 0.087 nan 8.270 nan 0.000 0.436 249 L N 1.642 122.786 121.223 -0.133 0.000 1.989 249 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 249 L C 1.794 178.550 176.870 -0.191 0.000 1.071 249 L CA 1.915 56.618 54.840 -0.229 0.000 0.749 249 L CB -0.304 41.518 42.059 -0.395 0.000 0.890 249 L HN -0.039 nan 8.230 nan 0.000 0.431 250 K N -0.369 119.956 120.400 -0.125 0.000 2.152 250 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 250 K C 1.964 178.505 176.600 -0.098 0.000 1.048 250 K CA 1.227 57.457 56.287 -0.094 0.000 0.933 250 K CB -0.380 32.092 32.500 -0.047 0.000 0.721 250 K HN 0.537 nan 8.250 nan 0.000 0.447 251 A N 0.926 123.688 122.820 -0.097 0.000 2.119 251 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 251 A C 1.910 179.421 177.584 -0.122 0.000 1.153 251 A CA 0.946 52.928 52.037 -0.091 0.000 0.692 251 A CB -0.433 18.523 19.000 -0.072 0.000 0.799 251 A HN 0.207 nan 8.150 nan 0.000 0.458 252 M N -1.112 118.384 119.600 -0.174 0.000 2.460 252 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 252 M C 0.236 176.415 176.300 -0.201 0.000 1.071 252 M CA 0.986 56.150 55.300 -0.227 0.000 1.096 252 M CB -0.250 32.133 32.600 -0.361 0.000 1.408 252 M HN 0.271 nan 8.290 nan 0.000 0.463 253 K N 1.290 121.592 120.400 -0.163 0.000 3.077 253 K HA -0.148 4.172 4.320 -0.000 0.000 0.264 253 K C -0.922 175.591 176.600 -0.144 0.000 1.008 253 K CA 0.109 56.322 56.287 -0.123 0.000 0.740 253 K CB -2.225 30.223 32.500 -0.087 0.000 1.273 253 K HN 0.394 nan 8.250 nan 0.000 0.477 254 L N 1.170 122.258 121.223 -0.224 0.000 2.455 254 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 254 L C -1.584 175.228 176.870 -0.097 0.000 1.174 254 L CA -1.862 52.805 54.840 -0.289 0.000 0.869 254 L CB 0.027 41.698 42.059 -0.646 0.000 1.130 254 L HN -0.091 nan 8.230 nan 0.000 0.474 255 P HA 0.153 nan 4.420 nan 0.000 0.260 255 P C -0.764 176.662 177.300 0.209 0.000 1.207 255 P CA 0.541 63.709 63.100 0.114 0.000 0.780 255 P CB 0.153 31.937 31.700 0.140 0.000 0.789 256 I N 3.819 124.476 120.570 0.144 0.000 2.447 256 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 256 I C 1.059 177.253 176.117 0.128 0.000 1.023 256 I CA -0.506 60.903 61.300 0.183 0.000 1.083 256 I CB 2.357 40.443 38.000 0.144 0.000 1.245 256 I HN 0.188 nan 8.210 nan 0.000 0.434 257 K N 2.283 122.760 120.400 0.129 0.000 2.276 257 K HA 0.226 4.545 4.320 -0.000 0.000 0.198 257 K C -0.026 176.630 176.600 0.093 0.000 1.052 257 K CA 0.687 57.028 56.287 0.091 0.000 0.984 257 K CB 0.598 33.140 32.500 0.070 0.000 0.836 257 K HN 0.514 nan 8.250 nan 0.000 0.490 258 T N 0.936 115.562 114.554 0.119 0.000 2.921 258 T HA 0.366 4.716 4.350 -0.000 0.000 0.297 258 T C -1.225 173.575 174.700 0.166 0.000 1.013 258 T CA -0.611 61.561 62.100 0.121 0.000 0.990 258 T CB 2.466 71.386 68.868 0.087 0.000 1.023 258 T HN -0.284 nan 8.240 nan 0.000 0.447 259 V N 4.419 124.437 119.914 0.174 0.000 2.495 259 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 259 V C -0.529 175.688 176.094 0.205 0.000 1.031 259 V CA -0.959 61.456 62.300 0.192 0.000 0.871 259 V CB 1.747 33.662 31.823 0.154 0.000 0.988 259 V HN 0.727 nan 8.190 nan 0.000 0.432 260 I N 4.136 124.846 120.570 0.234 0.000 2.307 260 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 260 I C 1.014 177.248 176.117 0.195 0.000 1.021 260 I CA 0.097 61.547 61.300 0.250 0.000 1.224 260 I CB 1.032 39.217 38.000 0.309 0.000 1.376 260 I HN 0.728 nan 8.210 nan 0.000 0.470 261 G N 3.923 112.801 108.800 0.131 0.000 2.441 261 G HA2 0.321 4.280 3.960 -0.000 0.000 0.243 261 G HA3 0.321 4.280 3.960 -0.000 0.000 0.243 261 G C 0.949 175.846 174.900 -0.005 0.000 1.281 261 G CA -0.195 44.907 45.100 0.003 0.000 0.854 261 G HN 0.823 nan 8.290 nan 0.000 0.560 262 G N 0.043 108.726 108.800 -0.194 0.000 2.712 262 G HA2 0.195 4.155 3.960 -0.000 0.000 0.212 262 G HA3 0.195 4.155 3.960 -0.000 0.000 0.212 262 G C 0.577 175.150 174.900 -0.544 0.000 1.142 262 G CA 0.275 45.180 45.100 -0.324 0.000 0.789 262 G HN 0.606 nan 8.290 nan 0.000 0.535 263 H N -0.727 118.353 119.070 0.016 0.000 2.960 263 H HA 0.297 4.852 4.556 -0.000 0.000 0.338 263 H C -0.176 175.206 175.328 0.090 0.000 1.261 263 H CA -0.390 55.698 56.048 0.067 0.000 1.136 263 H CB 1.531 31.329 29.762 0.059 0.000 1.875 263 H HN 0.063 nan 8.280 nan 0.000 0.550 264 D N -0.531 120.022 120.400 0.255 0.000 3.841 264 D HA -0.164 4.476 4.640 -0.000 0.000 0.276 264 D C -0.486 175.925 176.300 0.184 0.000 2.088 264 D CA 0.662 54.778 54.000 0.193 0.000 1.152 264 D CB -0.834 40.072 40.800 0.177 0.000 0.944 264 D HN 0.453 nan 8.370 nan 0.000 1.144 265 S N 2.193 118.008 115.700 0.190 0.000 2.516 265 S HA 0.208 4.677 4.470 -0.000 0.000 0.282 265 S C -1.119 173.617 174.600 0.228 0.000 1.286 265 S CA -0.840 57.457 58.200 0.161 0.000 1.066 265 S CB 1.291 64.542 63.200 0.084 0.000 0.884 265 S HN 0.317 nan 8.310 nan 0.000 0.491 266 P HA -0.047 nan 4.420 nan 0.000 0.216 266 P C 0.349 177.794 177.300 0.242 0.000 1.153 266 P CA 0.877 64.091 63.100 0.189 0.000 0.848 266 P CB 0.124 31.897 31.700 0.122 0.000 0.787 290 G N 0.075 108.979 108.800 0.174 0.000 2.532 290 G HA2 0.281 4.241 3.960 -0.000 0.000 0.291 290 G HA3 0.281 4.241 3.960 -0.000 0.000 0.291 290 G C -1.609 173.367 174.900 0.126 0.000 1.349 290 G CA -1.116 44.057 45.100 0.121 0.000 1.038 290 G HN 0.265 nan 8.290 nan 0.000 0.518 291 P HA -0.107 nan 4.420 nan 0.000 0.219 291 P C 1.396 178.748 177.300 0.086 0.000 1.146 291 P CA 1.162 64.315 63.100 0.088 0.000 0.808 291 P CB 0.132 31.872 31.700 0.068 0.000 0.779 292 E N -0.095 120.159 120.200 0.091 0.000 2.418 292 E HA -0.117 4.232 4.350 -0.000 0.000 0.197 292 E C 1.898 178.568 176.600 0.116 0.000 1.026 292 E CA 0.354 56.811 56.400 0.096 0.000 0.862 292 E CB -1.204 28.551 29.700 0.091 0.000 0.799 292 E HN 0.213 nan 8.360 nan 0.000 0.518 293 L N 1.205 122.484 121.223 0.093 0.000 2.127 293 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 293 L C 2.257 179.212 176.870 0.141 0.000 1.089 293 L CA 1.320 56.187 54.840 0.046 0.000 0.757 293 L CB -0.350 41.648 42.059 -0.102 0.000 0.899 293 L HN 0.035 nan 8.230 nan 0.000 0.434 294 I N -0.554 120.091 120.570 0.125 0.000 2.127 294 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 294 I C 2.072 178.283 176.117 0.157 0.000 1.075 294 I CA 1.766 63.153 61.300 0.145 0.000 1.334 294 I CB -0.643 37.414 38.000 0.095 0.000 1.040 294 I HN 0.314 nan 8.210 nan 0.000 0.405 295 D N -0.497 119.977 120.400 0.122 0.000 2.144 295 D HA -0.247 4.392 4.640 -0.000 0.000 0.199 295 D C 1.932 178.292 176.300 0.100 0.000 0.984 295 D CA 1.708 55.765 54.000 0.096 0.000 0.834 295 D CB -0.363 40.481 40.800 0.073 0.000 0.955 295 D HN 0.542 nan 8.370 nan 0.000 0.465 296 H N -0.184 118.913 119.070 0.044 0.000 2.319 296 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 296 H C 2.085 177.408 175.328 -0.009 0.000 1.092 296 H CA 1.692 57.753 56.048 0.020 0.000 1.302 296 H CB -0.326 29.455 29.762 0.032 0.000 1.373 296 H HN 0.102 nan 8.280 nan 0.000 0.497 297 Y N 0.987 121.321 120.300 0.057 0.000 2.220 297 Y HA -0.122 4.427 4.550 -0.000 0.000 0.291 297 Y C 2.700 178.535 175.900 -0.109 0.000 1.129 297 Y CA 1.785 59.865 58.100 -0.033 0.000 1.161 297 Y CB -0.183 38.311 38.460 0.056 0.000 0.997 297 Y HN 0.431 nan 8.280 nan 0.000 0.522 298 E N -0.090 120.149 120.200 0.065 0.000 2.070 298 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 298 E C 2.219 178.745 176.600 -0.123 0.000 1.004 298 E CA 1.387 57.794 56.400 0.012 0.000 0.805 298 E CB -0.309 29.430 29.700 0.066 0.000 0.744 298 E HN 0.541 nan 8.360 nan 0.000 0.451 299 A N 0.733 123.462 122.820 -0.152 0.000 1.930 299 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 299 A C 2.196 179.624 177.584 -0.260 0.000 1.175 299 A CA 0.928 52.862 52.037 -0.172 0.000 0.627 299 A CB -0.515 18.398 19.000 -0.144 0.000 0.815 299 A HN 0.306 nan 8.150 nan 0.000 0.443 300 L N -1.156 119.817 121.223 -0.416 0.000 2.017 300 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 300 L C 2.474 179.080 176.870 -0.441 0.000 1.073 300 L CA 1.262 55.819 54.840 -0.473 0.000 0.745 300 L CB -0.411 41.235 42.059 -0.689 0.000 0.894 300 L HN 0.412 nan 8.230 nan 0.000 0.432 301 I N -0.043 120.199 120.570 -0.546 0.000 2.493 301 I HA -0.224 3.945 4.170 -0.000 0.000 0.254 301 I C 2.273 178.269 176.117 -0.203 0.000 1.160 301 I CA 1.517 62.571 61.300 -0.409 0.000 1.445 301 I CB -0.229 37.461 38.000 -0.517 0.000 1.086 301 I HN 0.060 nan 8.210 nan 0.000 0.433 302 K N 0.005 120.306 120.400 -0.164 0.000 2.288 302 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 302 K C 1.897 178.446 176.600 -0.086 0.000 1.048 302 K CA 1.000 57.233 56.287 -0.090 0.000 0.956 302 K CB -0.129 32.331 32.500 -0.068 0.000 0.746 302 K HN 0.383 nan 8.250 nan 0.000 0.461 303 A N 0.949 123.699 122.820 -0.117 0.000 2.178 303 A HA 0.282 4.602 4.320 -0.000 0.000 0.211 303 A C 0.928 178.461 177.584 -0.084 0.000 1.157 303 A CA 0.145 52.125 52.037 -0.095 0.000 0.780 303 A CB -0.024 18.911 19.000 -0.108 0.000 0.828 303 A HN 0.248 nan 8.150 nan 0.000 0.476 304 A N -0.036 122.725 122.820 -0.098 0.000 2.425 304 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 304 A C -0.793 176.768 177.584 -0.038 0.000 1.077 304 A CA 0.272 52.266 52.037 -0.072 0.000 0.781 304 A CB -0.538 18.414 19.000 -0.080 0.000 1.020 304 A HN 1.055 nan 8.150 nan 0.000 0.494 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 nan 63.100 nan 0.000 0.800 305 P CB 0.000 nan 31.700 nan 0.000 0.726