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 3fai_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 IKAAPQS 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 0.000 177.586 177.584 0.004 0.000 1.274 41 A CA 0.000 52.045 52.037 0.013 0.000 0.836 41 A CB 0.000 19.024 19.000 0.040 0.000 0.831 42 G N -0.450 108.345 108.800 -0.010 0.000 2.432 42 G HA2 0.279 4.247 3.960 0.014 0.000 0.219 42 G HA3 0.279 4.247 3.960 0.014 0.000 0.219 42 G C 0.569 175.545 174.900 0.127 0.000 1.135 42 G CA 1.674 46.731 45.100 -0.071 0.000 0.767 42 G HN 1.189 nan 8.290 nan 0.000 0.550 43 M N 0.594 120.297 119.600 0.171 0.000 2.365 43 M HA 0.452 4.940 4.480 0.014 0.000 0.287 43 M C -1.451 174.934 176.300 0.141 0.000 1.154 43 M CA -0.586 54.834 55.300 0.200 0.000 0.941 43 M CB 2.262 35.012 32.600 0.250 0.000 1.704 43 M HN 0.091 nan 8.290 nan 0.000 0.479 44 S N 3.604 119.384 115.700 0.133 0.000 2.566 44 S HA 0.874 5.353 4.470 0.014 0.000 0.298 44 S C -1.414 173.268 174.600 0.136 0.000 1.083 44 S CA -0.881 57.389 58.200 0.116 0.000 0.978 44 S CB 2.266 65.520 63.200 0.091 0.000 1.073 44 S HN 0.774 nan 8.310 nan 0.000 0.491 45 L N 1.664 122.978 121.223 0.151 0.000 2.406 45 L HA 0.730 5.079 4.340 0.014 0.000 0.270 45 L C -1.163 175.864 176.870 0.261 0.000 0.982 45 L CA 0.271 55.237 54.840 0.211 0.000 0.843 45 L CB 1.633 43.826 42.059 0.223 0.000 1.225 45 L HN 0.953 nan 8.230 nan 0.000 0.412 46 T N 3.562 118.255 114.554 0.231 0.000 2.916 46 T HA 0.317 4.675 4.350 0.014 0.000 0.298 46 T C -0.864 173.731 174.700 -0.175 0.000 1.031 46 T CA -0.434 61.714 62.100 0.080 0.000 0.993 46 T CB 1.806 70.684 68.868 0.016 0.000 1.045 46 T HN 0.637 nan 8.240 nan 0.000 0.454 47 Q N 2.188 121.624 119.800 -0.606 0.000 2.274 47 Q HA 0.192 4.540 4.340 0.014 0.000 0.280 47 Q C 0.299 176.014 176.000 -0.474 0.000 1.047 47 Q CA -0.026 55.120 55.803 -1.096 0.000 0.907 47 Q CB 0.549 28.737 28.738 -0.918 0.000 1.171 47 Q HN 0.561 nan 8.270 nan 0.000 0.381 48 V N 2.428 122.109 119.914 -0.387 0.000 2.581 48 V HA 0.097 4.226 4.120 0.014 0.000 0.240 48 V C 0.392 176.372 176.094 -0.190 0.000 1.054 48 V CA 0.956 63.127 62.300 -0.216 0.000 1.076 48 V CB 0.978 32.706 31.823 -0.158 0.000 0.748 48 V HN 0.748 nan 8.190 nan 0.000 0.474 49 S N -1.412 114.160 115.700 -0.214 0.000 2.605 49 S HA 0.519 4.998 4.470 0.014 0.000 0.279 49 S C 0.082 174.601 174.600 -0.134 0.000 1.166 49 S CA 0.347 58.461 58.200 -0.145 0.000 0.975 49 S CB 0.798 63.942 63.200 -0.092 0.000 1.111 49 S HN 1.200 nan 8.310 nan 0.000 0.465 50 G N 6.401 115.137 108.800 -0.108 0.000 2.622 50 G HA2 -0.237 3.732 3.960 0.014 0.000 0.307 50 G HA3 -0.237 3.732 3.960 0.014 0.000 0.307 50 G C -1.749 173.131 174.900 -0.033 0.000 1.226 50 G CA 0.403 45.464 45.100 -0.064 0.000 0.997 50 G HN 0.679 nan 8.290 nan 0.000 0.551 51 P HA 0.297 nan 4.420 nan 0.000 0.249 51 P C 0.244 177.543 177.300 -0.002 0.000 1.229 51 P CA 0.446 63.495 63.100 -0.086 0.000 0.788 51 P CB 0.219 31.599 31.700 -0.533 0.000 1.072 52 V N 1.135 121.024 119.914 -0.043 0.000 2.383 52 V HA 0.259 4.388 4.120 0.014 0.000 0.275 52 V C -0.299 175.772 176.094 -0.037 0.000 1.036 52 V CA -0.426 61.798 62.300 -0.127 0.000 0.889 52 V CB 0.204 31.787 31.823 -0.399 0.000 0.985 52 V HN 0.015 nan 8.190 nan 0.000 0.459 53 Y N 2.557 122.779 120.300 -0.129 0.000 2.499 53 Y HA 0.658 5.216 4.550 0.014 0.000 0.347 53 Y C -0.051 175.805 175.900 -0.073 0.000 0.987 53 Y CA -0.989 57.092 58.100 -0.032 0.000 1.044 53 Y CB 2.380 40.920 38.460 0.133 0.000 1.245 53 Y HN 0.420 nan 8.280 nan 0.000 0.461 54 V N 3.970 123.934 119.914 0.084 0.000 2.483 54 V HA 0.589 4.717 4.120 0.014 0.000 0.295 54 V C -1.204 174.948 176.094 0.097 0.000 1.035 54 V CA -0.587 61.743 62.300 0.051 0.000 0.896 54 V CB 1.507 33.350 31.823 0.034 0.000 0.986 54 V HN 0.538 nan 8.190 nan 0.000 0.447 55 V N 6.498 126.458 119.914 0.077 0.000 2.370 55 V HA 0.418 4.547 4.120 0.014 0.000 0.279 55 V C 0.177 176.337 176.094 0.110 0.000 1.029 55 V CA -0.437 61.926 62.300 0.104 0.000 0.870 55 V CB 1.414 33.291 31.823 0.090 0.000 0.984 55 V HN 0.961 nan 8.190 nan 0.000 0.451 56 E N 3.803 124.078 120.200 0.125 0.000 2.046 56 E HA 0.206 4.564 4.350 0.014 0.000 0.279 56 E C -1.029 175.677 176.600 0.178 0.000 0.989 56 E CA -0.549 55.933 56.400 0.137 0.000 0.798 56 E CB 0.763 30.533 29.700 0.116 0.000 1.086 56 E HN 0.725 nan 8.360 nan 0.000 0.399 57 D N 4.161 124.693 120.400 0.220 0.000 2.443 57 D HA 0.116 4.764 4.640 0.014 0.000 0.221 57 D C -0.120 176.409 176.300 0.381 0.000 1.097 57 D CA -0.423 53.771 54.000 0.324 0.000 0.865 57 D CB 0.548 41.548 40.800 0.333 0.000 1.034 57 D HN 0.353 nan 8.370 nan 0.000 0.511 58 N N 2.908 121.794 118.700 0.310 0.000 2.398 58 N HA -0.036 4.712 4.740 0.014 0.000 0.188 58 N C -0.233 175.342 175.510 0.109 0.000 1.122 58 N CA -0.010 53.148 53.050 0.180 0.000 0.866 58 N CB 0.084 38.602 38.487 0.052 0.000 0.970 58 N HN 0.501 nan 8.380 nan 0.000 0.462 59 Y N 0.700 121.065 120.300 0.108 0.000 2.497 59 Y HA 0.005 4.551 4.550 -0.007 0.000 0.334 59 Y C 0.492 176.309 175.900 -0.139 0.000 1.199 59 Y CA -0.145 57.874 58.100 -0.134 0.000 1.425 59 Y CB 0.140 38.522 38.460 -0.129 0.000 1.291 59 Y HN 0.045 nan 8.280 nan 0.000 0.562 68 Q N 3.017 123.075 119.800 0.431 0.000 2.308 68 Q HA 0.121 4.469 4.340 0.014 0.000 0.313 68 Q C -0.173 176.142 176.000 0.524 0.000 1.075 68 Q CA 0.823 56.884 55.803 0.430 0.000 0.995 68 Q CB 0.664 29.567 28.738 0.275 0.000 1.107 68 Q HN 0.875 nan 8.270 nan 0.000 0.380 69 E N 3.178 123.621 120.200 0.404 0.000 2.266 69 E HA 0.447 4.806 4.350 0.014 0.000 0.268 69 E C -1.404 175.222 176.600 0.044 0.000 0.879 69 E CA -0.904 55.540 56.400 0.074 0.000 0.762 69 E CB 1.207 30.822 29.700 -0.140 0.000 1.199 69 E HN 0.435 nan 8.360 nan 0.000 0.422 70 N N 1.564 120.242 118.700 -0.037 0.000 2.372 70 N HA 0.522 5.270 4.740 0.014 0.000 0.291 70 N C -0.968 174.614 175.510 0.121 0.000 1.024 70 N CA -0.678 52.416 53.050 0.073 0.000 0.873 70 N CB 1.877 40.432 38.487 0.112 0.000 1.206 70 N HN 0.518 nan 8.380 nan 0.000 0.486 71 S N 0.812 116.544 115.700 0.053 0.000 2.811 71 S HA 0.678 5.156 4.470 0.014 0.000 0.311 71 S C -0.395 174.077 174.600 -0.213 0.000 1.152 71 S CA -0.642 57.495 58.200 -0.105 0.000 0.864 71 S CB 1.699 64.865 63.200 -0.057 0.000 1.226 71 S HN 0.408 nan 8.310 nan 0.000 0.541 72 M N 0.973 120.362 119.600 -0.352 0.000 2.691 72 M HA 0.670 5.159 4.480 0.014 0.000 0.293 72 M C -1.641 174.571 176.300 -0.148 0.000 1.259 72 M CA -0.803 54.365 55.300 -0.221 0.000 0.827 72 M CB 2.154 34.594 32.600 -0.267 0.000 1.753 72 M HN 0.301 nan 8.290 nan 0.000 0.465 73 V N 0.695 120.550 119.914 -0.098 0.000 2.760 73 V HA 0.437 4.565 4.120 0.014 0.000 0.309 73 V C -1.932 174.079 176.094 -0.139 0.000 1.077 73 V CA -0.711 61.471 62.300 -0.197 0.000 0.910 73 V CB 2.248 33.870 31.823 -0.336 0.000 1.008 73 V HN 0.755 nan 8.190 nan 0.000 0.424 74 Y N 4.007 124.139 120.300 -0.279 0.000 2.328 74 Y HA 0.635 5.193 4.550 0.013 0.000 0.333 74 Y C -0.910 174.832 175.900 -0.263 0.000 0.958 74 Y CA -0.844 57.178 58.100 -0.130 0.000 1.167 74 Y CB 1.384 39.894 38.460 0.083 0.000 1.151 74 Y HN 0.561 nan 8.280 nan 0.000 0.470 75 F N 5.447 125.191 119.950 -0.343 0.000 2.377 75 F HA 0.456 4.991 4.527 0.013 0.000 0.360 75 F C 0.923 176.581 175.800 -0.237 0.000 1.147 75 F CA -0.216 57.643 58.000 -0.234 0.000 1.170 75 F CB 0.461 39.298 39.000 -0.271 0.000 1.339 75 F HN 0.626 nan 8.300 nan 0.000 0.552 76 G N 0.958 109.848 108.800 0.152 0.000 2.531 76 G HA2 0.485 4.453 3.960 0.014 0.000 0.313 76 G HA3 0.485 4.453 3.960 0.014 0.000 0.313 76 G C 0.806 175.800 174.900 0.157 0.000 1.238 76 G CA -0.231 45.020 45.100 0.252 0.000 0.994 76 G HN 0.664 nan 8.290 nan 0.000 0.493 77 A N -0.413 122.495 122.820 0.147 0.000 1.877 77 A HA -0.006 4.323 4.320 0.014 0.000 0.216 77 A C 2.127 179.760 177.584 0.081 0.000 1.186 77 A CA 1.766 53.860 52.037 0.096 0.000 0.620 77 A CB -0.262 18.789 19.000 0.085 0.000 0.822 77 A HN 0.568 nan 8.150 nan 0.000 0.443 78 K N -1.762 118.688 120.400 0.082 0.000 2.356 78 K HA 0.341 4.670 4.320 0.014 0.000 0.195 78 K C 0.786 177.424 176.600 0.065 0.000 1.037 78 K CA 0.480 56.805 56.287 0.063 0.000 1.014 78 K CB 0.416 32.946 32.500 0.051 0.000 0.815 78 K HN 0.559 nan 8.250 nan 0.000 0.507 79 G N -0.050 108.798 108.800 0.081 0.000 2.344 79 G HA2 0.140 4.109 3.960 0.014 0.000 0.282 79 G HA3 0.140 4.109 3.960 0.014 0.000 0.282 79 G C -1.791 173.144 174.900 0.059 0.000 1.281 79 G CA -0.941 44.201 45.100 0.071 0.000 0.877 79 G HN -0.150 nan 8.290 nan 0.000 0.494 80 V N 0.549 120.460 119.914 -0.005 0.000 2.435 80 V HA 0.694 4.822 4.120 0.014 0.000 0.290 80 V C 0.074 176.090 176.094 -0.130 0.000 1.030 80 V CA -0.419 61.804 62.300 -0.128 0.000 0.881 80 V CB 1.520 33.207 31.823 -0.227 0.000 0.983 80 V HN 0.798 nan 8.190 nan 0.000 0.445 81 T N 4.181 118.668 114.554 -0.111 0.000 2.779 81 T HA 0.563 4.921 4.350 0.014 0.000 0.280 81 T C -0.321 174.262 174.700 -0.196 0.000 0.987 81 T CA -0.317 61.711 62.100 -0.120 0.000 0.966 81 T CB 1.530 70.378 68.868 -0.033 0.000 0.933 81 T HN 0.366 nan 8.240 nan 0.000 0.442 82 V N 3.881 123.612 119.914 -0.304 0.000 2.472 82 V HA 0.475 4.604 4.120 0.014 0.000 0.290 82 V C -0.150 175.785 176.094 -0.265 0.000 1.037 82 V CA -0.735 61.354 62.300 -0.351 0.000 0.908 82 V CB 1.850 33.289 31.823 -0.640 0.000 0.985 82 V HN 0.681 nan 8.190 nan 0.000 0.454 83 V N 3.585 123.370 119.914 -0.215 0.000 2.326 83 V HA 0.852 4.980 4.120 0.014 0.000 0.281 83 V C 0.442 176.406 176.094 -0.218 0.000 1.015 83 V CA 0.135 62.316 62.300 -0.198 0.000 0.823 83 V CB 0.669 32.358 31.823 -0.222 0.000 1.009 83 V HN 1.327 nan 8.190 nan 0.000 0.436 84 G N 4.056 112.791 108.800 -0.107 0.000 3.338 84 G HA2 0.223 4.191 3.960 0.014 0.000 0.686 84 G HA3 0.223 4.191 3.960 0.014 0.000 0.686 84 G C 0.345 175.237 174.900 -0.013 0.000 1.053 84 G CA -0.113 44.968 45.100 -0.032 0.000 0.852 84 G HN 1.367 nan 8.290 nan 0.000 0.545 85 A N 2.346 125.211 122.820 0.075 0.000 2.238 85 A HA 0.637 4.965 4.320 0.014 0.000 0.208 85 A C 1.892 179.743 177.584 0.445 0.000 1.177 85 A CA 1.984 54.189 52.037 0.280 0.000 0.804 85 A CB -0.667 18.537 19.000 0.341 0.000 0.823 85 A HN 3.074 nan 8.150 nan 0.000 0.482 86 T N -5.799 108.891 114.554 0.227 0.000 0.541 86 T HA -0.283 4.075 4.350 0.014 0.000 0.774 86 T C 0.435 175.293 174.700 0.263 0.000 0.992 86 T CA 0.812 63.029 62.100 0.196 0.000 4.077 86 T CB -1.595 67.422 68.868 0.248 0.000 2.303 86 T HN 0.543 nan 8.240 nan 0.000 0.398 87 W N 1.827 123.283 121.300 0.259 0.000 2.358 87 W HA 0.138 4.814 4.660 0.027 0.000 0.303 87 W C 1.950 178.639 176.519 0.284 0.000 1.208 87 W CA 1.441 58.983 57.345 0.330 0.000 1.274 87 W CB -0.287 29.452 29.460 0.466 0.000 1.138 87 W HN 1.221 nan 8.180 nan 0.000 0.515 88 T N -6.321 108.464 114.554 0.385 0.000 2.812 88 T HA 0.291 4.650 4.350 0.014 0.000 0.294 88 T C -2.409 172.312 174.700 0.035 0.000 1.159 88 T CA -1.693 60.504 62.100 0.162 0.000 1.008 88 T CB 1.794 70.674 68.868 0.020 0.000 1.289 88 T HN -0.476 nan 8.240 nan 0.000 0.514 89 P HA -0.012 nan 4.420 nan 0.000 0.218 89 P C 0.736 177.898 177.300 -0.231 0.000 1.148 89 P CA 0.973 64.023 63.100 -0.083 0.000 0.822 89 P CB 0.002 31.698 31.700 -0.007 0.000 0.784 90 D N -1.358 118.934 120.400 -0.182 0.000 2.097 90 D HA -0.126 4.522 4.640 0.014 0.000 0.197 90 D C 2.045 178.135 176.300 -0.350 0.000 0.984 90 D CA 1.987 55.841 54.000 -0.242 0.000 0.826 90 D CB -1.101 39.606 40.800 -0.155 0.000 0.973 90 D HN 0.229 nan 8.370 nan 0.000 0.460 91 T N -1.051 113.301 114.554 -0.336 0.000 2.833 91 T HA -0.049 4.309 4.350 0.014 0.000 0.269 91 T C 2.063 176.620 174.700 -0.237 0.000 1.054 91 T CA 1.496 63.369 62.100 -0.377 0.000 1.135 91 T CB -0.345 68.375 68.868 -0.247 0.000 0.869 91 T HN 0.075 nan 8.240 nan 0.000 0.466 92 A N 1.977 124.622 122.820 -0.291 0.000 1.902 92 A HA -0.016 4.312 4.320 0.014 0.000 0.217 92 A C 2.530 179.618 177.584 -0.827 0.000 1.181 92 A CA 1.705 53.459 52.037 -0.471 0.000 0.623 92 A CB -0.839 17.650 19.000 -0.852 0.000 0.818 92 A HN 0.554 nan 8.150 nan 0.000 0.443 93 R N -0.455 119.364 120.500 -1.135 0.000 2.091 93 R HA -0.160 4.188 4.340 0.014 0.000 0.238 93 R C 1.949 178.000 176.300 -0.414 0.000 1.136 93 R CA 1.652 57.071 56.100 -1.136 0.000 0.959 93 R CB -0.202 29.558 30.300 -0.901 0.000 0.856 93 R HN 0.476 nan 8.270 nan 0.000 0.437 94 E N 0.705 120.735 120.200 -0.283 0.000 2.085 94 E HA -0.215 4.143 4.350 0.014 0.000 0.194 94 E C 1.954 178.559 176.600 0.008 0.000 0.994 94 E CA 0.926 57.269 56.400 -0.096 0.000 0.801 94 E CB -0.338 29.326 29.700 -0.059 0.000 0.743 94 E HN 0.263 nan 8.360 nan 0.000 0.453 95 L N 0.835 122.086 121.223 0.046 0.000 2.046 95 L HA -0.172 4.177 4.340 0.014 0.000 0.208 95 L C 2.359 179.398 176.870 0.282 0.000 1.077 95 L CA 1.962 56.918 54.840 0.194 0.000 0.747 95 L CB -0.729 41.517 42.059 0.311 0.000 0.896 95 L HN 0.248 nan 8.230 nan 0.000 0.432 96 H N -0.557 118.595 119.070 0.137 0.000 2.387 96 H HA -0.183 4.380 4.556 0.011 0.000 0.299 96 H C 2.080 177.489 175.328 0.134 0.000 1.090 96 H CA 1.524 57.705 56.048 0.222 0.000 1.332 96 H CB 0.306 30.202 29.762 0.223 0.000 1.386 96 H HN 0.363 nan 8.280 nan 0.000 0.516 97 K N 0.274 120.697 120.400 0.038 0.000 2.063 97 K HA -0.149 4.179 4.320 0.014 0.000 0.208 97 K C 2.354 178.972 176.600 0.031 0.000 1.048 97 K CA 1.406 57.676 56.287 -0.027 0.000 0.928 97 K CB -0.008 32.478 32.500 -0.023 0.000 0.713 97 K HN 0.296 nan 8.250 nan 0.000 0.442 98 L N 0.613 121.888 121.223 0.087 0.000 2.093 98 L HA -0.152 4.196 4.340 0.014 0.000 0.208 98 L C 2.322 179.273 176.870 0.135 0.000 1.085 98 L CA 0.972 55.875 54.840 0.104 0.000 0.755 98 L CB -0.387 41.750 42.059 0.130 0.000 0.904 98 L HN 0.176 nan 8.230 nan 0.000 0.435 99 I N -0.500 120.191 120.570 0.202 0.000 2.226 99 I HA -0.229 3.949 4.170 0.014 0.000 0.245 99 I C 1.523 177.763 176.117 0.206 0.000 1.100 99 I CA 1.066 62.536 61.300 0.283 0.000 1.374 99 I CB -0.176 38.022 38.000 0.330 0.000 1.057 99 I HN 0.205 nan 8.210 nan 0.000 0.413 103 V N -0.270 119.602 119.914 -0.071 0.000 3.048 103 V HA 0.223 4.351 4.120 0.014 0.000 0.241 103 V C 0.473 176.418 176.094 -0.249 0.000 1.129 103 V CA 0.960 63.114 62.300 -0.245 0.000 1.128 103 V CB 1.422 32.929 31.823 -0.526 0.000 0.849 103 V HN 0.160 nan 8.190 nan 0.000 0.475 104 S N -0.549 115.106 115.700 -0.076 0.000 2.546 104 S HA 0.441 4.919 4.470 0.014 0.000 0.274 104 S C 0.436 175.077 174.600 0.069 0.000 1.121 104 S CA -0.639 57.563 58.200 0.003 0.000 0.887 104 S CB 1.853 65.144 63.200 0.150 0.000 1.094 104 S HN 0.418 nan 8.310 nan 0.000 0.474 105 R N 2.467 122.998 120.500 0.053 0.000 2.317 105 R HA 0.319 4.667 4.340 0.014 0.000 0.208 105 R C 0.272 176.624 176.300 0.086 0.000 0.914 105 R CA 0.006 56.143 56.100 0.062 0.000 1.060 105 R CB -0.045 30.277 30.300 0.036 0.000 1.015 105 R HN 0.369 nan 8.270 nan 0.000 0.498 109 V N 2.409 122.355 119.914 0.052 0.000 2.405 109 V HA 0.100 4.229 4.120 0.014 0.000 0.264 109 V C 1.887 177.953 176.094 -0.047 0.000 1.048 109 V CA -0.088 62.196 62.300 -0.028 0.000 0.966 109 V CB 0.512 32.303 31.823 -0.053 0.000 1.015 109 V HN 0.478 nan 8.190 nan 0.000 0.477 110 L N 3.804 124.990 121.223 -0.061 0.000 2.127 110 L HA 0.218 4.566 4.340 0.014 0.000 0.203 110 L C 1.011 177.837 176.870 -0.073 0.000 1.080 110 L CA 0.906 55.719 54.840 -0.045 0.000 0.768 110 L CB 0.076 42.120 42.059 -0.026 0.000 0.924 110 L HN 0.810 nan 8.230 nan 0.000 0.444 111 E N -0.886 119.240 120.200 -0.124 0.000 2.407 111 E HA 0.479 4.838 4.350 0.014 0.000 0.279 111 E C -1.564 174.882 176.600 -0.256 0.000 1.012 111 E CA -0.665 55.649 56.400 -0.145 0.000 0.800 111 E CB 2.607 32.257 29.700 -0.084 0.000 1.276 111 E HN -0.225 nan 8.360 nan 0.000 0.452 112 V N 2.124 121.870 119.914 -0.280 0.000 2.577 112 V HA 0.417 4.545 4.120 0.014 0.000 0.303 112 V C -0.138 175.839 176.094 -0.196 0.000 1.042 112 V CA -0.710 61.350 62.300 -0.399 0.000 0.872 112 V CB 1.524 32.906 31.823 -0.735 0.000 0.998 112 V HN 0.607 nan 8.190 nan 0.000 0.423 113 I N 4.206 124.697 120.570 -0.133 0.000 2.331 113 I HA 0.364 4.543 4.170 0.014 0.000 0.292 113 I C -0.117 175.996 176.117 -0.006 0.000 0.998 113 I CA -0.450 60.843 61.300 -0.012 0.000 1.267 113 I CB 1.158 39.193 38.000 0.059 0.000 1.386 113 I HN 0.539 nan 8.210 nan 0.000 0.476 114 N N 4.772 123.487 118.700 0.025 0.000 2.415 114 N HA 0.083 4.831 4.740 0.014 0.000 0.246 114 N C 1.126 176.671 175.510 0.058 0.000 1.078 114 N CA -0.111 52.964 53.050 0.041 0.000 0.942 114 N CB 1.222 39.736 38.487 0.045 0.000 1.140 114 N HN 0.640 nan 8.380 nan 0.000 0.501 115 T N -1.262 113.319 114.554 0.045 0.000 3.072 115 T HA -0.063 4.295 4.350 0.014 0.000 0.266 115 T C 0.598 175.280 174.700 -0.030 0.000 1.127 115 T CA 0.502 62.611 62.100 0.015 0.000 1.107 115 T CB -0.212 68.669 68.868 0.020 0.000 0.910 115 T HN 0.622 nan 8.240 nan 0.000 0.513 116 N N 0.072 118.761 118.700 -0.018 0.000 3.277 116 N HA 0.209 4.957 4.740 0.014 0.000 0.278 116 N C 0.036 175.579 175.510 0.055 0.000 1.544 116 N CA -0.890 52.145 53.050 -0.024 0.000 0.869 116 N CB 0.145 38.521 38.487 -0.184 0.000 1.584 116 N HN 0.174 nan 8.380 nan 0.000 0.564 117 Y N -2.235 118.069 120.300 0.006 0.000 2.466 117 Y HA 0.446 5.005 4.550 0.014 0.000 0.272 117 Y C 0.046 176.165 175.900 0.366 0.000 1.169 117 Y CA -0.503 57.690 58.100 0.155 0.000 1.285 117 Y CB -0.477 38.068 38.460 0.141 0.000 1.078 117 Y HN 0.379 nan 8.280 nan 0.000 0.523 118 H N 0.734 119.584 119.070 -0.367 0.000 2.546 118 H HA 0.060 4.625 4.556 0.015 0.000 0.365 118 H C 1.127 176.462 175.328 0.011 0.000 1.220 118 H CA 0.147 55.984 56.048 -0.352 0.000 1.386 118 H CB 1.545 31.038 29.762 -0.448 0.000 1.510 118 H HN 0.331 nan 8.280 nan 0.000 0.591 119 T N -1.357 113.218 114.554 0.036 0.000 2.759 119 T HA -0.215 4.144 4.350 0.014 0.000 0.269 119 T C 1.308 176.094 174.700 0.143 0.000 1.042 119 T CA 1.434 63.647 62.100 0.189 0.000 1.140 119 T CB -0.239 68.628 68.868 -0.002 0.000 0.864 119 T HN 0.704 nan 8.240 nan 0.000 0.455 120 D N 0.809 121.034 120.400 -0.291 0.000 2.348 120 D HA -0.073 4.575 4.640 0.014 0.000 0.216 120 D C 1.938 178.033 176.300 -0.342 0.000 0.970 120 D CA 0.395 53.883 54.000 -0.853 0.000 0.889 120 D CB -0.175 39.785 40.800 -1.399 0.000 0.912 120 D HN 0.268 nan 8.370 nan 0.000 0.524 121 R N -0.362 120.089 120.500 -0.082 0.000 2.373 121 R HA 0.439 4.787 4.340 0.014 0.000 0.221 121 R C 1.067 177.428 176.300 0.101 0.000 0.893 121 R CA 0.731 56.831 56.100 0.000 0.000 1.049 121 R CB 0.610 30.904 30.300 -0.010 0.000 1.119 121 R HN 0.271 nan 8.270 nan 0.000 0.535 122 A N -0.486 122.453 122.820 0.199 0.000 2.498 122 A HA 0.311 4.639 4.320 0.014 0.000 0.238 122 A C 1.701 179.467 177.584 0.305 0.000 1.225 122 A CA 0.458 52.625 52.037 0.217 0.000 0.978 122 A CB 0.189 19.291 19.000 0.171 0.000 1.142 122 A HN 0.196 nan 8.150 nan 0.000 0.552 123 G N 0.282 109.351 108.800 0.448 0.000 2.470 123 G HA2 0.054 4.022 3.960 0.014 0.000 0.220 123 G HA3 0.054 4.022 3.960 0.014 0.000 0.220 123 G C 1.286 176.386 174.900 0.335 0.000 1.121 123 G CA 1.261 46.679 45.100 0.529 0.000 0.766 123 G HN 0.692 nan 8.290 nan 0.000 0.553 124 G N 0.391 109.378 108.800 0.311 0.000 2.744 124 G HA2 -0.086 3.882 3.960 0.014 0.000 0.211 124 G HA3 -0.086 3.882 3.960 0.014 0.000 0.211 124 G C 1.524 176.542 174.900 0.196 0.000 1.143 124 G CA 0.424 45.650 45.100 0.208 0.000 0.788 124 G HN 0.302 nan 8.290 nan 0.000 0.534 125 N N 1.853 120.709 118.700 0.261 0.000 2.094 125 N HA -0.176 4.572 4.740 0.014 0.000 0.191 125 N C 2.506 178.083 175.510 0.112 0.000 1.023 125 N CA 1.417 54.605 53.050 0.231 0.000 0.857 125 N CB -0.498 38.022 38.487 0.056 0.000 1.013 125 N HN 0.311 nan 8.380 nan 0.000 0.426 126 A N 0.005 122.852 122.820 0.045 0.000 1.917 126 A HA -0.235 4.093 4.320 0.014 0.000 0.219 126 A C 2.210 179.774 177.584 -0.033 0.000 1.182 126 A CA 1.549 53.589 52.037 0.005 0.000 0.633 126 A CB -1.056 17.954 19.000 0.016 0.000 0.819 126 A HN 0.477 nan 8.150 nan 0.000 0.448 127 Y N -1.251 118.929 120.300 -0.200 0.000 2.200 127 Y HA -0.191 4.369 4.550 0.016 0.000 0.290 127 Y C 2.119 177.843 175.900 -0.293 0.000 1.137 127 Y CA 1.645 59.548 58.100 -0.328 0.000 1.163 127 Y CB -0.495 37.621 38.460 -0.574 0.000 0.988 127 Y HN 0.463 nan 8.280 nan 0.000 0.518 128 W N 1.006 122.285 121.300 -0.036 0.000 2.358 128 W HA -0.171 4.505 4.660 0.027 0.000 0.303 128 W C 2.319 178.723 176.519 -0.190 0.000 1.208 128 W CA 0.967 58.231 57.345 -0.134 0.000 1.274 128 W CB -0.194 29.244 29.460 -0.035 0.000 1.138 128 W HN -0.173 nan 8.180 nan 0.000 0.515 129 K N 0.255 120.694 120.400 0.065 0.000 2.063 129 K HA -0.124 4.205 4.320 0.014 0.000 0.208 129 K C 1.880 178.424 176.600 -0.092 0.000 1.048 129 K CA 1.582 57.860 56.287 -0.015 0.000 0.928 129 K CB -0.925 31.560 32.500 -0.025 0.000 0.713 129 K HN 0.069 nan 8.250 nan 0.000 0.442 130 S N 1.336 116.930 115.700 -0.176 0.000 2.419 130 S HA -0.078 4.400 4.470 0.014 0.000 0.233 130 S C 1.440 175.903 174.600 -0.228 0.000 1.016 130 S CA 0.832 58.909 58.200 -0.206 0.000 0.974 130 S CB -0.433 62.615 63.200 -0.253 0.000 0.786 130 S HN 0.379 nan 8.310 nan 0.000 0.492 134 A N 0.925 123.742 122.820 -0.005 0.000 2.388 134 A HA 0.668 4.997 4.320 0.014 0.000 0.257 134 A C 0.467 178.041 177.584 -0.016 0.000 1.095 134 A CA -0.050 51.984 52.037 -0.005 0.000 0.791 134 A CB 0.433 19.448 19.000 0.026 0.000 1.029 134 A HN 0.265 nan 8.150 nan 0.000 0.489 135 K N 0.694 121.067 120.400 -0.045 0.000 2.355 135 K HA 0.376 4.704 4.320 0.014 0.000 0.270 135 K C -0.829 175.732 176.600 -0.066 0.000 1.003 135 K CA -0.044 56.209 56.287 -0.056 0.000 0.957 135 K CB 0.872 33.333 32.500 -0.065 0.000 0.939 135 K HN 0.371 nan 8.250 nan 0.000 0.482 136 V N 3.642 123.519 119.914 -0.062 0.000 2.357 136 V HA 0.236 4.364 4.120 0.014 0.000 0.284 136 V C -0.450 175.591 176.094 -0.088 0.000 1.018 136 V CA -0.837 61.425 62.300 -0.062 0.000 0.841 136 V CB 1.514 33.320 31.823 -0.027 0.000 0.991 136 V HN 0.430 nan 8.190 nan 0.000 0.437 137 V N 4.641 124.505 119.914 -0.084 0.000 2.513 137 V HA 0.881 5.009 4.120 0.014 0.000 0.299 137 V C 0.088 176.139 176.094 -0.071 0.000 1.035 137 V CA -0.130 62.102 62.300 -0.113 0.000 0.889 137 V CB 1.951 33.727 31.823 -0.079 0.000 0.988 137 V HN 1.044 nan 8.190 nan 0.000 0.440 138 S N 1.881 117.506 115.700 -0.125 0.000 2.672 138 S HA 0.638 5.116 4.470 0.014 0.000 0.271 138 S C -0.329 174.237 174.600 -0.056 0.000 1.171 138 S CA -0.192 57.994 58.200 -0.023 0.000 0.817 138 S CB 1.778 64.976 63.200 -0.004 0.000 1.150 138 S HN 1.031 nan 8.310 nan 0.000 0.478 139 T N -1.047 113.549 114.554 0.070 0.000 2.828 139 T HA 0.389 4.747 4.350 0.014 0.000 0.290 139 T C 1.163 175.841 174.700 -0.037 0.000 1.019 139 T CA -0.248 61.882 62.100 0.049 0.000 1.031 139 T CB 0.738 69.648 68.868 0.069 0.000 1.001 139 T HN 0.880 nan 8.240 nan 0.000 0.531 140 R N 0.334 120.802 120.500 -0.053 0.000 2.091 140 R HA -0.162 4.186 4.340 0.014 0.000 0.238 140 R C 2.586 178.838 176.300 -0.079 0.000 1.136 140 R CA 1.876 57.932 56.100 -0.074 0.000 0.959 140 R CB -0.478 29.781 30.300 -0.069 0.000 0.856 140 R HN 0.895 nan 8.270 nan 0.000 0.437 141 Q N -0.459 119.283 119.800 -0.097 0.000 2.045 141 Q HA -0.188 4.160 4.340 0.014 0.000 0.206 141 Q C 1.609 177.552 176.000 -0.096 0.000 0.991 141 Q CA 2.479 58.209 55.803 -0.122 0.000 0.851 141 Q CB -0.150 28.468 28.738 -0.199 0.000 0.911 141 Q HN 0.374 nan 8.270 nan 0.000 0.418 142 T N 1.028 115.548 114.554 -0.055 0.000 2.720 142 T HA -0.174 4.185 4.350 0.014 0.000 0.268 142 T C 1.709 176.409 174.700 0.000 0.000 1.037 142 T CA 1.340 63.447 62.100 0.013 0.000 1.144 142 T CB -0.252 68.647 68.868 0.051 0.000 0.864 142 T HN 0.261 nan 8.240 nan 0.000 0.444 143 R N 1.195 121.675 120.500 -0.034 0.000 2.092 143 R HA -0.112 4.236 4.340 0.014 0.000 0.231 143 R C 1.558 177.821 176.300 -0.062 0.000 1.119 143 R CA 1.603 57.674 56.100 -0.048 0.000 0.970 143 R CB -0.587 29.669 30.300 -0.072 0.000 0.864 143 R HN 0.324 nan 8.270 nan 0.000 0.440 144 D N 0.750 121.102 120.400 -0.079 0.000 2.117 144 D HA -0.105 4.544 4.640 0.014 0.000 0.198 144 D C 2.070 178.297 176.300 -0.122 0.000 0.982 144 D CA 0.923 54.870 54.000 -0.087 0.000 0.828 144 D CB -0.180 40.568 40.800 -0.087 0.000 0.967 144 D HN 0.239 nan 8.370 nan 0.000 0.464 145 L N 0.129 121.234 121.223 -0.197 0.000 2.141 145 L HA -0.056 4.292 4.340 0.014 0.000 0.209 145 L C 2.494 179.143 176.870 -0.368 0.000 1.094 145 L CA 0.531 55.125 54.840 -0.409 0.000 0.763 145 L CB -0.230 41.376 42.059 -0.756 0.000 0.908 145 L HN 0.050 nan 8.230 nan 0.000 0.437 146 M N 0.021 119.557 119.600 -0.106 0.000 2.132 146 M HA -0.243 4.245 4.480 0.014 0.000 0.263 146 M C 2.328 178.697 176.300 0.114 0.000 1.065 146 M CA 1.712 57.102 55.300 0.151 0.000 1.122 146 M CB 0.039 32.711 32.600 0.120 0.000 1.365 146 M HN -0.005 nan 8.290 nan 0.000 0.411 147 K N 0.384 120.793 120.400 0.014 0.000 2.063 147 K HA -0.137 4.192 4.320 0.014 0.000 0.208 147 K C 1.872 178.503 176.600 0.050 0.000 1.048 147 K CA 2.327 58.627 56.287 0.020 0.000 0.928 147 K CB -0.371 32.118 32.500 -0.018 0.000 0.713 147 K HN 0.510 nan 8.250 nan 0.000 0.442 148 S N -1.011 114.694 115.700 0.009 0.000 2.425 148 S HA -0.006 4.472 4.470 0.014 0.000 0.225 148 S C 0.859 175.493 174.600 0.058 0.000 1.024 148 S CA 1.056 59.265 58.200 0.015 0.000 0.951 148 S CB 0.009 63.191 63.200 -0.031 0.000 0.796 148 S HN 0.305 nan 8.310 nan 0.000 0.498 149 D N -0.820 119.625 120.400 0.075 0.000 2.500 149 D HA 0.208 4.856 4.640 0.014 0.000 0.217 149 D C 0.889 177.368 176.300 0.299 0.000 1.159 149 D CA -0.331 53.755 54.000 0.143 0.000 0.828 149 D CB -0.221 40.611 40.800 0.055 0.000 1.039 149 D HN 0.404 nan 8.370 nan 0.000 0.512 150 W N 2.141 123.525 121.300 0.140 0.000 2.317 150 W HA -0.291 4.372 4.660 0.006 0.000 0.318 150 W C 1.874 178.471 176.519 0.129 0.000 1.227 150 W CA 1.987 59.429 57.345 0.163 0.000 1.269 150 W CB -0.075 29.462 29.460 0.128 0.000 1.155 150 W HN 0.056 nan 8.180 nan 0.000 0.484 151 A N 0.702 123.617 122.820 0.159 0.000 1.908 151 A HA -0.276 4.052 4.320 0.014 0.000 0.218 151 A C 1.780 179.352 177.584 -0.020 0.000 1.181 151 A CA 2.161 54.217 52.037 0.031 0.000 0.627 151 A CB -1.018 18.044 19.000 0.103 0.000 0.818 151 A HN 0.532 nan 8.150 nan 0.000 0.445 152 E N -1.047 119.182 120.200 0.049 0.000 2.077 152 E HA -0.167 4.191 4.350 0.014 0.000 0.193 152 E C 1.857 178.489 176.600 0.053 0.000 0.989 152 E CA 1.233 57.682 56.400 0.082 0.000 0.800 152 E CB -0.233 29.553 29.700 0.144 0.000 0.746 152 E HN 0.628 nan 8.360 nan 0.000 0.452 153 I N 0.331 120.862 120.570 -0.065 0.000 2.439 153 I HA -0.167 4.011 4.170 0.014 0.000 0.251 153 I C 1.936 177.868 176.117 -0.309 0.000 1.139 153 I CA 0.843 61.993 61.300 -0.250 0.000 1.438 153 I CB 0.147 37.818 38.000 -0.548 0.000 1.085 153 I HN -0.109 nan 8.210 nan 0.000 0.427 154 V N 1.040 120.682 119.914 -0.453 0.000 2.358 154 V HA -0.230 3.899 4.120 0.014 0.000 0.246 154 V C 2.732 178.731 176.094 -0.159 0.000 1.047 154 V CA 1.721 63.783 62.300 -0.397 0.000 1.035 154 V CB -1.317 30.232 31.823 -0.458 0.000 0.658 154 V HN 0.545 nan 8.190 nan 0.000 0.452 155 A N -0.624 122.150 122.820 -0.077 0.000 1.902 155 A HA -0.238 4.091 4.320 0.014 0.000 0.217 155 A C 2.111 179.703 177.584 0.014 0.000 1.181 155 A CA 1.975 54.005 52.037 -0.011 0.000 0.623 155 A CB -0.703 18.313 19.000 0.026 0.000 0.818 155 A HN 0.537 nan 8.150 nan 0.000 0.443 156 F N 1.278 121.184 119.950 -0.073 0.000 2.186 156 F HA -0.125 4.411 4.527 0.015 0.000 0.299 156 F C 2.435 178.180 175.800 -0.091 0.000 1.090 156 F CA 2.138 60.118 58.000 -0.033 0.000 1.307 156 F CB -0.498 38.553 39.000 0.085 0.000 1.019 156 F HN 0.200 nan 8.300 nan 0.000 0.489 157 T N 0.421 114.935 114.554 -0.066 0.000 2.720 157 T HA -0.200 4.159 4.350 0.014 0.000 0.268 157 T C 1.968 176.477 174.700 -0.318 0.000 1.037 157 T CA 1.713 63.649 62.100 -0.274 0.000 1.144 157 T CB -0.270 68.281 68.868 -0.529 0.000 0.864 157 T HN 0.254 nan 8.240 nan 0.000 0.444 158 R N 0.569 120.945 120.500 -0.207 0.000 2.236 158 R HA 0.129 4.477 4.340 0.014 0.000 0.208 158 R C 2.471 178.687 176.300 -0.140 0.000 1.036 158 R CA 0.562 56.590 56.100 -0.121 0.000 1.001 158 R CB 0.033 30.312 30.300 -0.034 0.000 0.896 158 R HN 0.348 nan 8.270 nan 0.000 0.464 159 K N -0.318 119.958 120.400 -0.207 0.000 2.026 159 K HA -0.086 4.242 4.320 0.014 0.000 0.208 159 K C 2.064 178.534 176.600 -0.217 0.000 1.048 159 K CA 1.577 57.733 56.287 -0.219 0.000 0.929 159 K CB -0.177 32.131 32.500 -0.320 0.000 0.713 159 K HN 0.272 nan 8.250 nan 0.000 0.439 160 G N 0.573 109.202 108.800 -0.284 0.000 2.494 160 G HA2 -0.014 3.955 3.960 0.014 0.000 0.216 160 G HA3 -0.014 3.955 3.960 0.014 0.000 0.216 160 G C 0.683 175.503 174.900 -0.134 0.000 1.140 160 G CA 0.161 45.138 45.100 -0.206 0.000 0.801 160 G HN 0.087 nan 8.290 nan 0.000 0.536 161 L N 0.720 121.854 121.223 -0.148 0.000 2.488 161 L HA 0.296 4.645 4.340 0.014 0.000 0.250 161 L C -2.016 174.831 176.870 -0.039 0.000 1.280 161 L CA -1.489 53.298 54.840 -0.088 0.000 0.929 161 L CB 2.673 44.624 42.059 -0.179 0.000 1.200 161 L HN -0.111 nan 8.230 nan 0.000 0.495 162 P HA -0.176 nan 4.420 nan 0.000 0.220 162 P C 1.292 178.612 177.300 0.034 0.000 1.148 162 P CA 0.958 64.056 63.100 -0.004 0.000 0.803 162 P CB 0.221 31.915 31.700 -0.009 0.000 0.782 163 E N -0.897 119.344 120.200 0.067 0.000 2.338 163 E HA -0.186 4.172 4.350 0.014 0.000 0.197 163 E C 0.385 177.066 176.600 0.136 0.000 1.007 163 E CA 0.270 56.736 56.400 0.109 0.000 0.849 163 E CB -1.099 28.690 29.700 0.148 0.000 0.774 163 E HN 0.306 nan 8.360 nan 0.000 0.506 164 Y N 3.978 124.227 120.300 -0.086 0.000 2.425 164 Y HA 0.149 4.727 4.550 0.048 0.000 0.331 164 Y C -1.983 173.840 175.900 -0.128 0.000 1.157 164 Y CA -2.161 55.776 58.100 -0.272 0.000 1.372 164 Y CB 0.585 38.746 38.460 -0.498 0.000 1.253 164 Y HN -0.070 nan 8.280 nan 0.000 0.536 165 P HA -0.008 nan 4.420 nan 0.000 0.274 165 P C -1.029 176.202 177.300 -0.115 0.000 1.231 165 P CA -0.182 62.768 63.100 -0.249 0.000 0.790 165 P CB 0.809 32.342 31.700 -0.279 0.000 0.951 166 D N 1.962 122.355 120.400 -0.010 0.000 2.558 166 D HA 0.162 4.810 4.640 0.014 0.000 0.221 166 D C -0.111 176.247 176.300 0.095 0.000 1.143 166 D CA -0.060 53.972 54.000 0.053 0.000 1.010 166 D CB -0.945 39.882 40.800 0.046 0.000 1.068 166 D HN 0.208 nan 8.370 nan 0.000 0.511 167 L N 3.819 125.136 121.223 0.157 0.000 2.380 167 L HA 0.317 4.666 4.340 0.014 0.000 0.273 167 L C -1.609 175.517 176.870 0.426 0.000 1.138 167 L CA -1.580 53.419 54.840 0.266 0.000 0.832 167 L CB 0.670 42.972 42.059 0.406 0.000 1.124 167 L HN 0.203 nan 8.230 nan 0.000 0.454 168 P HA 0.105 nan 4.420 nan 0.000 0.276 168 P C -0.590 176.838 177.300 0.213 0.000 1.244 168 P CA -0.726 62.530 63.100 0.259 0.000 0.801 168 P CB 0.897 32.669 31.700 0.120 0.000 1.006 169 L N 2.396 123.665 121.223 0.077 0.000 2.499 169 L HA 0.149 4.498 4.340 0.014 0.000 0.273 169 L C -0.722 175.962 176.870 -0.309 0.000 1.195 169 L CA 0.431 55.039 54.840 -0.387 0.000 0.882 169 L CB 0.083 42.047 42.059 -0.157 0.000 1.133 169 L HN 0.051 nan 8.230 nan 0.000 0.483 170 V N 7.070 126.705 119.914 -0.466 0.000 2.462 170 V HA 0.336 4.464 4.120 0.014 0.000 0.288 170 V C -0.004 175.923 176.094 -0.279 0.000 1.020 170 V CA -0.570 61.572 62.300 -0.263 0.000 0.857 170 V CB 1.286 33.004 31.823 -0.176 0.000 1.013 170 V HN 0.648 nan 8.190 nan 0.000 0.431 171 L N 6.228 127.334 121.223 -0.194 0.000 2.375 171 L HA 0.469 4.818 4.340 0.014 0.000 0.271 171 L C -2.109 174.691 176.870 -0.118 0.000 1.107 171 L CA -1.772 52.972 54.840 -0.160 0.000 0.806 171 L CB 1.335 43.322 42.059 -0.120 0.000 1.146 171 L HN 0.366 nan 8.230 nan 0.000 0.447 172 P HA -0.043 nan 4.420 nan 0.000 0.265 172 P C -0.537 176.700 177.300 -0.104 0.000 1.187 172 P CA 0.158 63.201 63.100 -0.095 0.000 0.766 172 P CB 0.315 31.958 31.700 -0.095 0.000 0.820 173 N N 0.904 119.541 118.700 -0.104 0.000 2.205 173 N HA 0.065 4.814 4.740 0.014 0.000 0.201 173 N C -0.752 174.672 175.510 -0.142 0.000 1.128 173 N CA 0.127 53.112 53.050 -0.109 0.000 0.867 173 N CB 0.179 38.615 38.487 -0.084 0.000 0.996 173 N HN 0.097 nan 8.380 nan 0.000 0.503 174 V N 1.140 120.944 119.914 -0.184 0.000 2.447 174 V HA 0.427 4.555 4.120 0.014 0.000 0.292 174 V C -0.850 175.002 176.094 -0.403 0.000 1.021 174 V CA -0.818 61.314 62.300 -0.281 0.000 0.850 174 V CB 1.884 33.557 31.823 -0.250 0.000 1.005 174 V HN -0.084 nan 8.190 nan 0.000 0.426 175 V N 4.603 124.246 119.914 -0.452 0.000 2.495 175 V HA 0.565 4.693 4.120 0.014 0.000 0.298 175 V C -0.576 175.186 176.094 -0.553 0.000 1.031 175 V CA -0.690 61.367 62.300 -0.404 0.000 0.871 175 V CB 1.995 33.681 31.823 -0.227 0.000 0.988 175 V HN 0.774 nan 8.190 nan 0.000 0.432 176 H N 2.833 121.736 119.070 -0.277 0.000 2.457 176 H HA 0.357 4.921 4.556 0.014 0.000 0.335 176 H C -0.049 175.232 175.328 -0.078 0.000 1.115 176 H CA -0.584 55.339 56.048 -0.209 0.000 1.219 176 H CB 2.344 31.893 29.762 -0.356 0.000 1.471 176 H HN 0.644 nan 8.280 nan 0.000 0.491 177 D N 1.904 122.349 120.400 0.074 0.000 2.317 177 D HA 0.028 4.677 4.640 0.014 0.000 0.211 177 D C 1.325 177.677 176.300 0.087 0.000 0.966 177 D CA 0.551 54.582 54.000 0.050 0.000 0.876 177 D CB 0.874 41.688 40.800 0.024 0.000 0.927 177 D HN 0.681 nan 8.370 nan 0.000 0.519 178 G N -0.317 108.575 108.800 0.155 0.000 3.247 178 G HA2 0.248 4.216 3.960 0.014 0.000 0.226 178 G HA3 0.248 4.216 3.960 0.014 0.000 0.226 178 G C -0.825 174.221 174.900 0.244 0.000 1.220 178 G CA -0.475 44.720 45.100 0.158 0.000 0.875 178 G HN -0.192 nan 8.290 nan 0.000 0.606 179 D N 0.076 120.587 120.400 0.186 0.000 2.368 179 D HA 0.504 5.153 4.640 0.014 0.000 0.240 179 D C -0.318 176.068 176.300 0.144 0.000 1.169 179 D CA 0.666 54.751 54.000 0.142 0.000 0.906 179 D CB 0.872 41.733 40.800 0.102 0.000 1.187 179 D HN 0.330 nan 8.370 nan 0.000 0.435 180 F N -2.476 117.405 119.950 -0.115 0.000 2.668 180 F HA 0.586 5.121 4.527 0.013 0.000 0.309 180 F C -0.586 175.089 175.800 -0.208 0.000 1.117 180 F CA -1.099 56.732 58.000 -0.282 0.000 0.951 180 F CB 1.259 39.770 39.000 -0.816 0.000 1.323 180 F HN 0.227 nan 8.300 nan 0.000 0.451 181 T N 0.321 114.855 114.554 -0.033 0.000 2.916 181 T HA 0.880 5.239 4.350 0.014 0.000 0.292 181 T C -1.225 173.468 174.700 -0.010 0.000 1.055 181 T CA -0.744 61.303 62.100 -0.088 0.000 1.009 181 T CB 2.058 70.877 68.868 -0.081 0.000 1.118 181 T HN 0.759 nan 8.240 nan 0.000 0.497 182 L N 0.577 121.754 121.223 -0.076 0.000 2.277 182 L HA 0.627 4.976 4.340 0.014 0.000 0.254 182 L C -0.103 176.689 176.870 -0.131 0.000 1.044 182 L CA -1.082 53.721 54.840 -0.061 0.000 0.842 182 L CB 0.921 42.954 42.059 -0.044 0.000 1.422 182 L HN 0.689 nan 8.230 nan 0.000 0.422 183 Q N 0.752 120.494 119.800 -0.096 0.000 2.452 183 Q HA -0.233 4.116 4.340 0.014 0.000 0.318 183 Q C -0.474 175.487 176.000 -0.064 0.000 1.386 183 Q CA 1.071 56.816 55.803 -0.096 0.000 0.872 183 Q CB -1.546 27.004 28.738 -0.313 0.000 1.151 183 Q HN 0.885 nan 8.270 nan 0.000 0.417 184 E N -2.110 118.074 120.200 -0.026 0.000 2.476 184 E HA -0.281 4.078 4.350 0.014 0.000 0.251 184 E C 0.783 177.368 176.600 -0.025 0.000 1.130 184 E CA 0.811 57.207 56.400 -0.007 0.000 0.736 184 E CB -1.738 27.975 29.700 0.022 0.000 1.298 184 E HN 0.952 nan 8.360 nan 0.000 0.400 185 G N -0.243 108.524 108.800 -0.055 0.000 2.162 185 G HA2 -0.368 3.601 3.960 0.014 0.000 0.260 185 G HA3 -0.368 3.601 3.960 0.014 0.000 0.260 185 G C 0.792 175.634 174.900 -0.097 0.000 0.976 185 G CA 0.625 45.686 45.100 -0.065 0.000 0.655 185 G HN 0.171 nan 8.290 nan 0.000 0.533 186 K N -0.458 119.854 120.400 -0.146 0.000 2.393 186 K HA 0.384 4.712 4.320 0.014 0.000 0.193 186 K C 0.703 177.107 176.600 -0.326 0.000 1.026 186 K CA 0.385 56.570 56.287 -0.170 0.000 1.064 186 K CB 0.888 33.334 32.500 -0.090 0.000 0.833 186 K HN 0.413 nan 8.250 nan 0.000 0.521 187 V N 2.401 122.071 119.914 -0.406 0.000 2.409 187 V HA 0.349 4.478 4.120 0.014 0.000 0.290 187 V C -0.513 175.340 176.094 -0.402 0.000 1.017 187 V CA -0.841 61.136 62.300 -0.539 0.000 0.841 187 V CB 1.694 33.206 31.823 -0.519 0.000 1.003 187 V HN 0.042 nan 8.190 nan 0.000 0.426 188 R N 3.503 123.771 120.500 -0.386 0.000 2.388 188 R HA 0.790 5.139 4.340 0.014 0.000 0.314 188 R C -0.445 175.736 176.300 -0.198 0.000 0.959 188 R CA -0.405 55.569 56.100 -0.210 0.000 0.851 188 R CB 2.243 32.534 30.300 -0.015 0.000 1.168 188 R HN 0.745 nan 8.270 nan 0.000 0.472 189 A N 4.023 126.565 122.820 -0.462 0.000 2.305 189 A HA 0.795 5.123 4.320 0.014 0.000 0.322 189 A C -0.656 176.747 177.584 -0.302 0.000 1.187 189 A CA -0.556 51.125 52.037 -0.594 0.000 0.825 189 A CB 0.368 18.543 19.000 -1.376 0.000 1.164 189 A HN 0.696 nan 8.150 nan 0.000 0.498 190 F N -0.136 119.705 119.950 -0.180 0.000 2.654 190 F HA 0.658 5.194 4.527 0.016 0.000 0.308 190 F C -1.347 174.536 175.800 0.140 0.000 1.108 190 F CA -1.361 56.620 58.000 -0.031 0.000 0.957 190 F CB 1.098 40.079 39.000 -0.031 0.000 1.309 190 F HN 0.542 nan 8.300 nan 0.000 0.446 191 Y N 1.900 122.323 120.300 0.205 0.000 2.330 191 Y HA 0.699 5.257 4.550 0.013 0.000 0.336 191 Y C -0.096 175.971 175.900 0.278 0.000 1.036 191 Y CA -0.885 57.305 58.100 0.150 0.000 1.125 191 Y CB 2.036 40.551 38.460 0.092 0.000 1.194 191 Y HN 0.958 nan 8.280 nan 0.000 0.469 192 A N 4.040 126.716 122.820 -0.241 0.000 2.610 192 A HA 0.657 4.986 4.320 0.014 0.000 0.291 192 A C 0.486 177.821 177.584 -0.416 0.000 1.116 192 A CA 0.251 52.196 52.037 -0.153 0.000 0.963 192 A CB -0.707 18.380 19.000 0.144 0.000 1.220 192 A HN 1.651 nan 8.150 nan 0.000 0.530 193 G N 0.076 108.190 108.800 -1.143 0.000 2.541 193 G HA2 0.090 4.059 3.960 0.014 0.000 0.686 193 G HA3 0.090 4.059 3.960 0.014 0.000 0.686 193 G C -3.491 171.136 174.900 -0.454 0.000 1.286 193 G CA -0.456 44.222 45.100 -0.702 0.000 0.894 193 G HN 0.217 nan 8.290 nan 0.000 0.575 194 P HA 0.597 nan 4.420 nan 0.000 0.278 194 P C 0.381 177.564 177.300 -0.195 0.000 1.238 194 P CA 0.882 63.953 63.100 -0.047 0.000 0.794 194 P CB 1.846 33.568 31.700 0.036 0.000 0.955 195 A N 1.933 124.568 122.820 -0.309 0.000 1.708 195 A HA 0.115 4.444 4.320 0.014 0.000 0.168 195 A C 1.808 179.101 177.584 -0.485 0.000 1.463 195 A CA 0.556 52.126 52.037 -0.778 0.000 2.387 195 A CB -1.008 17.299 19.000 -1.155 0.000 2.618 195 A HN 0.538 nan 8.150 nan 0.000 1.169 196 H N 1.226 120.021 119.070 -0.458 0.000 2.387 196 H HA 0.094 4.658 4.556 0.013 0.000 0.299 196 H C 0.882 176.194 175.328 -0.026 0.000 1.090 196 H CA 2.548 58.580 56.048 -0.027 0.000 1.332 196 H CB -0.020 29.712 29.762 -0.050 0.000 1.386 196 H HN 0.664 nan 8.280 nan 0.000 0.516 197 T N -4.743 109.662 114.554 -0.249 0.000 2.864 197 T HA 0.321 4.679 4.350 0.014 0.000 0.289 197 T C -2.094 172.581 174.700 -0.041 0.000 1.082 197 T CA -1.817 60.170 62.100 -0.189 0.000 1.009 197 T CB 1.874 70.557 68.868 -0.309 0.000 1.234 197 T HN -0.192 nan 8.240 nan 0.000 0.526 198 P HA 0.046 nan 4.420 nan 0.000 0.225 198 P C 0.858 178.248 177.300 0.150 0.000 1.156 198 P CA 0.808 63.959 63.100 0.085 0.000 0.787 198 P CB 0.064 31.805 31.700 0.067 0.000 0.802 199 D N -1.843 118.615 120.400 0.097 0.000 2.417 199 D HA 0.063 4.711 4.640 0.014 0.000 0.207 199 D C 1.066 177.430 176.300 0.107 0.000 1.075 199 D CA -0.007 54.030 54.000 0.062 0.000 0.851 199 D CB -0.770 40.041 40.800 0.017 0.000 0.976 199 D HN -0.079 nan 8.370 nan 0.000 0.505 200 G N 1.892 110.705 108.800 0.021 0.000 2.321 200 G HA2 0.344 4.312 3.960 0.014 0.000 0.237 200 G HA3 0.344 4.312 3.960 0.014 0.000 0.237 200 G C 0.484 175.296 174.900 -0.147 0.000 1.282 200 G CA -0.193 44.838 45.100 -0.116 0.000 0.886 200 G HN 0.446 nan 8.290 nan 0.000 0.528 201 I N -0.774 119.667 120.570 -0.215 0.000 2.648 201 I HA 0.730 4.908 4.170 0.014 0.000 0.304 201 I C -0.751 175.017 176.117 -0.581 0.000 1.009 201 I CA -1.350 59.785 61.300 -0.275 0.000 1.114 201 I CB 1.843 39.782 38.000 -0.101 0.000 1.293 201 I HN 0.225 nan 8.210 nan 0.000 0.449 202 F N 3.107 122.691 119.950 -0.610 0.000 2.377 202 F HA 0.627 5.163 4.527 0.016 0.000 0.328 202 F C 0.156 175.585 175.800 -0.619 0.000 1.094 202 F CA -0.567 57.010 58.000 -0.706 0.000 1.093 202 F CB 1.756 40.052 39.000 -1.174 0.000 1.214 202 F HN 0.129 nan 8.300 nan 0.000 0.518 203 V N 2.600 122.468 119.914 -0.077 0.000 2.531 203 V HA 0.291 4.419 4.120 0.014 0.000 0.301 203 V C -1.443 174.630 176.094 -0.035 0.000 1.034 203 V CA -0.943 61.274 62.300 -0.138 0.000 0.865 203 V CB 1.584 33.315 31.823 -0.154 0.000 0.995 203 V HN 0.572 nan 8.190 nan 0.000 0.424 204 Y N 5.293 125.450 120.300 -0.238 0.000 2.393 204 Y HA 0.803 5.361 4.550 0.014 0.000 0.341 204 Y C -1.086 174.597 175.900 -0.362 0.000 0.988 204 Y CA -1.592 56.455 58.100 -0.089 0.000 1.078 204 Y CB 1.609 40.163 38.460 0.157 0.000 1.203 204 Y HN 0.516 nan 8.280 nan 0.000 0.453 210 D N 1.173 121.554 120.400 -0.031 0.000 2.117 210 D HA -0.052 4.597 4.640 0.014 0.000 0.197 210 D C 0.619 176.937 176.300 0.029 0.000 0.987 210 D CA 1.433 55.452 54.000 0.031 0.000 0.829 210 D CB 0.246 41.095 40.800 0.081 0.000 0.961 210 D HN 0.496 nan 8.370 nan 0.000 0.460 216 V N 1.577 121.589 119.914 0.163 0.000 2.459 216 V HA 0.511 4.639 4.120 0.014 0.000 0.295 216 V C -0.602 175.784 176.094 0.488 0.000 1.029 216 V CA -0.792 61.666 62.300 0.264 0.000 0.874 216 V CB 1.903 33.807 31.823 0.135 0.000 0.985 216 V HN 0.331 nan 8.190 nan 0.000 0.438 217 L N 5.658 127.159 121.223 0.463 0.000 2.305 217 L HA 0.538 4.886 4.340 0.014 0.000 0.284 217 L C -0.965 176.179 176.870 0.456 0.000 1.013 217 L CA -0.352 54.788 54.840 0.501 0.000 0.819 217 L CB 1.177 43.451 42.059 0.358 0.000 1.227 217 L HN 0.648 nan 8.230 nan 0.000 0.417 218 Y N 3.907 124.414 120.300 0.345 0.000 2.365 218 Y HA 0.499 5.057 4.550 0.013 0.000 0.340 218 Y C 1.044 177.053 175.900 0.182 0.000 1.016 218 Y CA -0.093 58.152 58.100 0.241 0.000 1.196 218 Y CB 1.823 40.435 38.460 0.253 0.000 1.167 218 Y HN 0.733 nan 8.280 nan 0.000 0.509 219 G N 3.465 112.080 108.800 -0.308 0.000 2.838 219 G HA2 0.341 4.309 3.960 0.014 0.000 0.210 219 G HA3 0.341 4.309 3.960 0.014 0.000 0.210 219 G C 0.873 175.326 174.900 -0.745 0.000 1.153 219 G CA 0.343 45.259 45.100 -0.307 0.000 0.778 219 G HN 1.294 nan 8.290 nan 0.000 0.539 220 G N -0.315 107.596 108.800 -1.481 0.000 2.574 220 G HA2 -0.371 3.597 3.960 0.014 0.000 0.282 220 G HA3 -0.371 3.597 3.960 0.014 0.000 0.282 220 G C 1.140 175.694 174.900 -0.577 0.000 1.257 220 G CA 0.383 44.855 45.100 -1.048 0.000 0.956 220 G HN 0.607 nan 8.290 nan 0.000 0.560 221 C N 0.543 119.586 119.300 -0.428 0.000 2.491 221 C HA 0.203 4.671 4.460 0.014 0.000 0.277 221 C C 2.897 177.680 174.990 -0.345 0.000 1.455 221 C CA 0.970 59.773 59.018 -0.358 0.000 1.758 221 C CB -1.824 25.606 27.740 -0.518 0.000 1.745 221 C HN 0.448 nan 8.230 nan 0.000 0.558 222 I N -0.029 120.321 120.570 -0.367 0.000 2.406 222 I HA -0.012 4.166 4.170 0.014 0.000 0.249 222 I C 0.644 176.579 176.117 -0.304 0.000 1.122 222 I CA 1.265 62.396 61.300 -0.281 0.000 1.431 222 I CB -0.041 37.713 38.000 -0.409 0.000 1.087 222 I HN 0.197 nan 8.210 nan 0.000 0.424 223 L N 1.793 122.846 121.223 -0.284 0.000 2.362 223 L HA 0.504 4.853 4.340 0.014 0.000 0.275 223 L C -0.560 176.200 176.870 -0.182 0.000 0.998 223 L CA -0.517 54.192 54.840 -0.218 0.000 0.820 223 L CB 1.699 43.746 42.059 -0.021 0.000 1.270 223 L HN 0.124 nan 8.230 nan 0.000 0.415 224 K N 1.176 121.514 120.400 -0.103 0.000 2.842 224 K HA 0.302 4.630 4.320 0.014 0.000 0.293 224 K C -0.533 176.171 176.600 0.174 0.000 1.068 224 K CA -0.865 55.432 56.287 0.015 0.000 0.827 224 K CB 1.408 33.942 32.500 0.056 0.000 1.524 224 K HN 0.366 nan 8.250 nan 0.000 0.368 225 E N 0.571 120.862 120.200 0.152 0.000 2.102 225 E HA 0.063 4.422 4.350 0.014 0.000 0.190 225 E C -0.024 176.784 176.600 0.347 0.000 0.971 225 E CA 0.754 57.264 56.400 0.183 0.000 0.821 225 E CB 0.341 30.093 29.700 0.087 0.000 0.777 225 E HN 0.247 nan 8.360 nan 0.000 0.460 232 G N 1.037 109.917 108.800 0.132 0.000 2.741 232 G HA2 -0.304 3.664 3.960 0.014 0.000 0.222 232 G HA3 -0.304 3.664 3.960 0.014 0.000 0.222 232 G C -0.404 174.581 174.900 0.142 0.000 1.364 232 G CA 0.090 45.265 45.100 0.126 0.000 0.866 232 G HN 0.776 nan 8.290 nan 0.000 0.555 233 N N -0.576 118.227 118.700 0.172 0.000 2.514 233 N HA 0.500 5.248 4.740 0.014 0.000 0.277 233 N C 1.069 176.734 175.510 0.259 0.000 1.126 233 N CA -0.314 52.863 53.050 0.211 0.000 0.978 233 N CB 0.475 39.127 38.487 0.274 0.000 1.106 233 N HN 0.552 nan 8.380 nan 0.000 0.461 234 L N 2.415 123.749 121.223 0.185 0.000 2.965 234 L HA 0.172 4.520 4.340 0.014 0.000 0.254 234 L C 1.700 178.615 176.870 0.075 0.000 1.220 234 L CA -0.198 54.745 54.840 0.172 0.000 1.023 234 L CB -0.094 42.037 42.059 0.121 0.000 1.355 234 L HN 0.687 nan 8.230 nan 0.000 0.545 235 S N -0.230 115.475 115.700 0.007 0.000 2.423 235 S HA -0.073 4.405 4.470 0.014 0.000 0.231 235 S C 1.367 175.685 174.600 -0.471 0.000 1.014 235 S CA 1.052 59.099 58.200 -0.254 0.000 0.965 235 S CB -0.297 62.675 63.200 -0.381 0.000 0.785 235 S HN 0.415 nan 8.310 nan 0.000 0.495 236 F N 1.829 121.696 119.950 -0.137 0.000 2.695 236 F HA 0.574 5.110 4.527 0.014 0.000 0.303 236 F C 1.319 177.057 175.800 -0.103 0.000 1.091 236 F CA -0.312 57.603 58.000 -0.140 0.000 1.300 236 F CB -0.075 38.823 39.000 -0.170 0.000 1.071 236 F HN 0.247 nan 8.300 nan 0.000 0.578 237 A N 0.025 122.896 122.820 0.085 0.000 2.322 237 A HA 0.244 4.572 4.320 0.014 0.000 0.269 237 A C -0.228 177.434 177.584 0.129 0.000 1.094 237 A CA -0.322 51.801 52.037 0.144 0.000 0.807 237 A CB 0.125 19.306 19.000 0.301 0.000 1.047 237 A HN 0.074 nan 8.150 nan 0.000 0.487 238 D N 2.549 123.032 120.400 0.138 0.000 2.479 238 D HA 0.294 4.942 4.640 0.014 0.000 0.218 238 D C 0.935 177.354 176.300 0.197 0.000 1.131 238 D CA -0.219 53.853 54.000 0.121 0.000 0.916 238 D CB 0.805 41.649 40.800 0.073 0.000 1.022 238 D HN 0.082 nan 8.370 nan 0.000 0.515 239 V N 4.388 124.403 119.914 0.168 0.000 2.358 239 V HA -0.187 3.942 4.120 0.014 0.000 0.246 239 V C 2.377 178.561 176.094 0.149 0.000 1.047 239 V CA 1.416 63.822 62.300 0.176 0.000 1.035 239 V CB -0.224 31.652 31.823 0.087 0.000 0.658 239 V HN 0.488 nan 8.190 nan 0.000 0.452 240 K N 0.360 120.821 120.400 0.102 0.000 2.097 240 K HA -0.051 4.277 4.320 0.014 0.000 0.205 240 K C 2.213 178.873 176.600 0.099 0.000 1.050 240 K CA 1.375 57.711 56.287 0.081 0.000 0.938 240 K CB -0.316 32.216 32.500 0.052 0.000 0.718 240 K HN 0.467 nan 8.250 nan 0.000 0.442 241 A N 0.424 123.308 122.820 0.108 0.000 2.014 241 A HA -0.122 4.206 4.320 0.014 0.000 0.218 241 A C 1.821 179.486 177.584 0.135 0.000 1.163 241 A CA 0.675 52.767 52.037 0.091 0.000 0.652 241 A CB -0.592 18.440 19.000 0.054 0.000 0.808 241 A HN 0.319 nan 8.150 nan 0.000 0.449 242 Y N 1.244 121.580 120.300 0.060 0.000 2.040 242 Y HA -0.239 4.319 4.550 0.013 0.000 0.275 242 Y C -0.259 175.694 175.900 0.087 0.000 1.171 242 Y CA 2.718 60.871 58.100 0.089 0.000 1.123 242 Y CB -0.455 38.081 38.460 0.127 0.000 0.963 242 Y HN 0.329 nan 8.280 nan 0.000 0.493 243 P HA -0.134 nan 4.420 nan 0.000 0.222 243 P C 0.716 178.090 177.300 0.123 0.000 1.153 243 P CA 1.595 64.810 63.100 0.190 0.000 0.798 243 P CB -0.067 31.696 31.700 0.105 0.000 0.796 244 Q N -0.479 119.381 119.800 0.099 0.000 2.124 244 Q HA -0.087 4.261 4.340 0.014 0.000 0.202 244 Q C 2.209 178.231 176.000 0.037 0.000 0.977 244 Q CA 1.883 57.718 55.803 0.053 0.000 0.850 244 Q CB -0.908 27.854 28.738 0.040 0.000 0.901 244 Q HN 0.219 nan 8.270 nan 0.000 0.429 245 T N 1.370 115.950 114.554 0.043 0.000 2.746 245 T HA -0.092 4.266 4.350 0.014 0.000 0.267 245 T C 1.804 176.539 174.700 0.058 0.000 1.039 245 T CA 0.916 63.027 62.100 0.019 0.000 1.142 245 T CB -0.171 68.677 68.868 -0.033 0.000 0.866 245 T HN 0.185 nan 8.240 nan 0.000 0.444 246 L N 0.719 122.013 121.223 0.118 0.000 2.141 246 L HA -0.051 4.297 4.340 0.014 0.000 0.209 246 L C 2.806 179.692 176.870 0.027 0.000 1.094 246 L CA 1.064 55.967 54.840 0.106 0.000 0.763 246 L CB -0.519 41.655 42.059 0.192 0.000 0.908 246 L HN 0.195 nan 8.230 nan 0.000 0.437 247 E N 0.269 120.486 120.200 0.030 0.000 2.152 247 E HA -0.127 4.231 4.350 0.014 0.000 0.192 247 E C 2.288 178.870 176.600 -0.031 0.000 0.983 247 E CA 0.687 57.087 56.400 -0.001 0.000 0.818 247 E CB -0.040 29.666 29.700 0.009 0.000 0.758 247 E HN 0.457 nan 8.360 nan 0.000 0.467 248 R N 0.494 120.975 120.500 -0.032 0.000 2.096 248 R HA -0.124 4.225 4.340 0.014 0.000 0.235 248 R C 2.508 178.749 176.300 -0.099 0.000 1.127 248 R CA 0.886 56.952 56.100 -0.057 0.000 0.968 248 R CB -0.378 29.894 30.300 -0.048 0.000 0.861 248 R HN 0.089 nan 8.270 nan 0.000 0.440 249 L N 1.557 122.708 121.223 -0.120 0.000 2.017 249 L HA -0.174 4.174 4.340 0.014 0.000 0.208 249 L C 1.795 178.548 176.870 -0.195 0.000 1.073 249 L CA 1.877 56.586 54.840 -0.219 0.000 0.745 249 L CB -0.230 41.594 42.059 -0.393 0.000 0.894 249 L HN -0.059 nan 8.230 nan 0.000 0.432 250 K N -0.291 120.031 120.400 -0.130 0.000 2.152 250 K HA -0.105 4.224 4.320 0.014 0.000 0.206 250 K C 1.983 178.519 176.600 -0.106 0.000 1.048 250 K CA 1.249 57.475 56.287 -0.102 0.000 0.933 250 K CB -0.377 32.090 32.500 -0.054 0.000 0.721 250 K HN 0.530 nan 8.250 nan 0.000 0.447 251 A N 0.931 123.690 122.820 -0.101 0.000 2.119 251 A HA -0.078 4.251 4.320 0.014 0.000 0.217 251 A C 1.918 179.426 177.584 -0.126 0.000 1.153 251 A CA 0.923 52.903 52.037 -0.094 0.000 0.692 251 A CB -0.439 18.517 19.000 -0.074 0.000 0.799 251 A HN 0.205 nan 8.150 nan 0.000 0.458 252 M N -0.954 118.538 119.600 -0.180 0.000 2.358 252 M HA -0.067 4.422 4.480 0.014 0.000 0.264 252 M C 0.271 176.445 176.300 -0.210 0.000 1.064 252 M CA 1.106 56.265 55.300 -0.236 0.000 1.093 252 M CB -0.299 32.076 32.600 -0.375 0.000 1.401 252 M HN 0.291 nan 8.290 nan 0.000 0.440 253 K N 1.249 121.545 120.400 -0.172 0.000 3.077 253 K HA -0.157 4.172 4.320 0.014 0.000 0.264 253 K C -0.843 175.661 176.600 -0.160 0.000 1.008 253 K CA 0.143 56.350 56.287 -0.134 0.000 0.740 253 K CB -2.256 30.187 32.500 -0.094 0.000 1.273 253 K HN 0.412 nan 8.250 nan 0.000 0.477 254 L N 1.063 122.136 121.223 -0.251 0.000 2.453 254 L HA 0.102 4.451 4.340 0.014 0.000 0.272 254 L C -1.618 175.175 176.870 -0.127 0.000 1.182 254 L CA -1.764 52.880 54.840 -0.327 0.000 0.858 254 L CB -0.062 41.566 42.059 -0.718 0.000 1.120 254 L HN -0.107 nan 8.230 nan 0.000 0.474 255 P HA 0.218 nan 4.420 nan 0.000 0.269 255 P C -0.754 176.667 177.300 0.202 0.000 1.252 255 P CA 0.410 63.571 63.100 0.103 0.000 0.780 255 P CB 0.269 32.050 31.700 0.135 0.000 0.829 256 I N 3.917 124.569 120.570 0.137 0.000 2.439 256 I HA 0.233 4.412 4.170 0.014 0.000 0.285 256 I C 1.066 177.260 176.117 0.127 0.000 1.021 256 I CA -0.465 60.943 61.300 0.180 0.000 1.091 256 I CB 2.240 40.321 38.000 0.135 0.000 1.242 256 I HN 0.204 nan 8.210 nan 0.000 0.439 257 K N 2.341 122.820 120.400 0.131 0.000 2.202 257 K HA 0.204 4.533 4.320 0.014 0.000 0.201 257 K C 0.047 176.703 176.600 0.093 0.000 1.051 257 K CA 0.780 57.122 56.287 0.091 0.000 0.977 257 K CB 0.498 33.040 32.500 0.071 0.000 0.792 257 K HN 0.493 nan 8.250 nan 0.000 0.469 258 T N 0.942 115.568 114.554 0.120 0.000 2.921 258 T HA 0.364 4.722 4.350 0.014 0.000 0.297 258 T C -1.152 173.649 174.700 0.168 0.000 1.013 258 T CA -0.615 61.556 62.100 0.118 0.000 0.990 258 T CB 2.490 71.408 68.868 0.083 0.000 1.023 258 T HN -0.282 nan 8.240 nan 0.000 0.447 259 V N 4.417 124.437 119.914 0.177 0.000 2.459 259 V HA 0.499 4.627 4.120 0.014 0.000 0.295 259 V C -0.496 175.728 176.094 0.217 0.000 1.029 259 V CA -0.956 61.466 62.300 0.203 0.000 0.874 259 V CB 1.662 33.590 31.823 0.174 0.000 0.985 259 V HN 0.718 nan 8.190 nan 0.000 0.438 260 I N 4.171 124.884 120.570 0.238 0.000 2.312 260 I HA 0.395 4.573 4.170 0.014 0.000 0.290 260 I C 0.966 177.186 176.117 0.173 0.000 1.008 260 I CA 0.041 61.491 61.300 0.249 0.000 1.226 260 I CB 1.031 39.239 38.000 0.346 0.000 1.371 260 I HN 0.713 nan 8.210 nan 0.000 0.468 261 G N 3.862 112.759 108.800 0.162 0.000 2.432 261 G HA2 0.370 4.339 3.960 0.014 0.000 0.257 261 G HA3 0.370 4.339 3.960 0.014 0.000 0.257 261 G C 0.884 175.783 174.900 -0.002 0.000 1.238 261 G CA -0.309 44.816 45.100 0.042 0.000 0.838 261 G HN 0.814 nan 8.290 nan 0.000 0.547 262 G N -0.037 108.664 108.800 -0.164 0.000 2.985 262 G HA2 0.241 4.210 3.960 0.014 0.000 0.209 262 G HA3 0.241 4.210 3.960 0.014 0.000 0.209 262 G C 0.545 175.126 174.900 -0.532 0.000 1.165 262 G CA 0.141 45.063 45.100 -0.297 0.000 0.776 262 G HN 0.611 nan 8.290 nan 0.000 0.541 263 H N -0.768 118.313 119.070 0.017 0.000 2.966 263 H HA 0.264 4.827 4.556 0.012 0.000 0.330 263 H C -0.226 175.161 175.328 0.097 0.000 1.292 263 H CA -0.366 55.722 56.048 0.067 0.000 1.127 263 H CB 1.561 31.353 29.762 0.050 0.000 1.863 263 H HN 0.051 nan 8.280 nan 0.000 0.543 264 D N -0.333 120.222 120.400 0.259 0.000 3.841 264 D HA -0.184 4.464 4.640 0.014 0.000 0.276 264 D C 0.023 176.434 176.300 0.185 0.000 2.088 264 D CA 1.047 55.166 54.000 0.198 0.000 1.152 264 D CB -0.982 39.928 40.800 0.184 0.000 0.944 264 D HN 0.548 nan 8.370 nan 0.000 1.144 265 S N 0.743 116.560 115.700 0.194 0.000 2.510 265 S HA 0.334 4.813 4.470 0.014 0.000 0.279 265 S C -1.457 173.272 174.600 0.216 0.000 1.284 265 S CA -0.602 57.697 58.200 0.165 0.000 1.059 265 S CB 1.904 65.168 63.200 0.108 0.000 0.901 265 S HN 0.291 nan 8.310 nan 0.000 0.491 266 P HA 0.060 nan 4.420 nan 0.000 0.218 266 P C 0.572 177.978 177.300 0.176 0.000 1.152 266 P CA 0.523 63.727 63.100 0.173 0.000 0.826 266 P CB 0.103 31.877 31.700 0.122 0.000 0.790 290 G N 0.113 109.012 108.800 0.164 0.000 2.532 290 G HA2 0.287 4.255 3.960 0.014 0.000 0.291 290 G HA3 0.287 4.255 3.960 0.014 0.000 0.291 290 G C -1.687 173.291 174.900 0.130 0.000 1.349 290 G CA -1.121 44.051 45.100 0.120 0.000 1.038 290 G HN 0.261 nan 8.290 nan 0.000 0.518 291 P HA -0.066 nan 4.420 nan 0.000 0.222 291 P C 1.621 178.974 177.300 0.088 0.000 1.147 291 P CA 1.048 64.202 63.100 0.091 0.000 0.790 291 P CB 0.098 31.839 31.700 0.067 0.000 0.780 292 E N 0.584 120.838 120.200 0.091 0.000 2.267 292 E HA -0.196 4.163 4.350 0.014 0.000 0.197 292 E C 1.772 178.441 176.600 0.115 0.000 0.998 292 E CA 0.882 57.338 56.400 0.094 0.000 0.830 292 E CB -1.220 28.534 29.700 0.089 0.000 0.751 292 E HN 0.190 nan 8.360 nan 0.000 0.491 293 L N 0.997 122.282 121.223 0.103 0.000 2.131 293 L HA -0.095 4.253 4.340 0.014 0.000 0.210 293 L C 2.381 179.345 176.870 0.156 0.000 1.092 293 L CA 1.306 56.189 54.840 0.072 0.000 0.759 293 L CB -0.307 41.736 42.059 -0.028 0.000 0.903 293 L HN 0.093 nan 8.230 nan 0.000 0.435 294 I N -0.614 120.036 120.570 0.133 0.000 2.179 294 I HA -0.295 3.883 4.170 0.014 0.000 0.242 294 I C 2.014 178.222 176.117 0.152 0.000 1.088 294 I CA 1.593 62.979 61.300 0.144 0.000 1.357 294 I CB -0.569 37.483 38.000 0.088 0.000 1.051 294 I HN 0.298 nan 8.210 nan 0.000 0.409 295 D N -0.488 119.984 120.400 0.120 0.000 2.144 295 D HA -0.222 4.426 4.640 0.014 0.000 0.200 295 D C 1.965 178.321 176.300 0.093 0.000 0.978 295 D CA 1.179 55.234 54.000 0.092 0.000 0.833 295 D CB -0.378 40.467 40.800 0.074 0.000 0.961 295 D HN 0.517 nan 8.370 nan 0.000 0.470 296 H N 0.051 119.147 119.070 0.043 0.000 2.293 296 H HA -0.195 4.369 4.556 0.014 0.000 0.300 296 H C 1.990 177.320 175.328 0.003 0.000 1.082 296 H CA 1.379 57.439 56.048 0.020 0.000 1.308 296 H CB -0.249 29.526 29.762 0.021 0.000 1.375 296 H HN 0.153 nan 8.280 nan 0.000 0.495 297 Y N 1.524 121.810 120.300 -0.023 0.000 2.242 297 Y HA -0.134 4.425 4.550 0.014 0.000 0.291 297 Y C 2.854 178.677 175.900 -0.128 0.000 1.137 297 Y CA 1.755 59.795 58.100 -0.099 0.000 1.181 297 Y CB -0.148 38.329 38.460 0.027 0.000 0.989 297 Y HN 0.359 nan 8.280 nan 0.000 0.527 298 E N -0.125 120.107 120.200 0.054 0.000 2.058 298 E HA -0.276 4.082 4.350 0.014 0.000 0.194 298 E C 2.261 178.785 176.600 -0.127 0.000 0.997 298 E CA 1.283 57.688 56.400 0.008 0.000 0.801 298 E CB -0.289 29.449 29.700 0.063 0.000 0.746 298 E HN 0.526 nan 8.360 nan 0.000 0.450 299 A N 0.899 123.626 122.820 -0.155 0.000 1.933 299 A HA -0.144 4.184 4.320 0.014 0.000 0.218 299 A C 2.206 179.629 177.584 -0.269 0.000 1.175 299 A CA 1.124 53.055 52.037 -0.176 0.000 0.628 299 A CB -0.616 18.297 19.000 -0.145 0.000 0.814 299 A HN 0.304 nan 8.150 nan 0.000 0.444 300 L N -1.205 119.757 121.223 -0.435 0.000 2.017 300 L HA -0.179 4.169 4.340 0.014 0.000 0.208 300 L C 2.491 179.081 176.870 -0.468 0.000 1.073 300 L CA 1.446 55.983 54.840 -0.505 0.000 0.745 300 L CB -0.485 41.133 42.059 -0.735 0.000 0.894 300 L HN 0.417 nan 8.230 nan 0.000 0.432 301 I N -0.180 120.043 120.570 -0.579 0.000 2.546 301 I HA -0.213 3.966 4.170 0.014 0.000 0.255 301 I C 2.282 178.264 176.117 -0.225 0.000 1.163 301 I CA 1.481 62.511 61.300 -0.449 0.000 1.457 301 I CB -0.247 37.410 38.000 -0.572 0.000 1.092 301 I HN 0.078 nan 8.210 nan 0.000 0.434 302 K N 0.062 120.355 120.400 -0.177 0.000 2.288 302 K HA 0.071 4.399 4.320 0.014 0.000 0.201 302 K C 1.851 178.395 176.600 -0.093 0.000 1.048 302 K CA 0.950 57.178 56.287 -0.098 0.000 0.956 302 K CB -0.103 32.355 32.500 -0.070 0.000 0.746 302 K HN 0.378 nan 8.250 nan 0.000 0.461 303 A N 1.058 123.802 122.820 -0.127 0.000 2.218 303 A HA 0.277 4.606 4.320 0.014 0.000 0.209 303 A C 0.974 178.502 177.584 -0.093 0.000 1.168 303 A CA 0.133 52.109 52.037 -0.102 0.000 0.804 303 A CB -0.007 18.926 19.000 -0.112 0.000 0.834 303 A HN 0.248 nan 8.150 nan 0.000 0.482 304 A N 0.773 123.527 122.820 -0.109 0.000 2.327 304 A HA 0.549 4.877 4.320 0.014 0.000 0.255 304 A C -2.483 175.071 177.584 -0.049 0.000 1.099 304 A CA -1.311 50.674 52.037 -0.087 0.000 0.801 304 A CB -0.408 18.528 19.000 -0.107 0.000 1.062 304 A HN 0.204 nan 8.150 nan 0.000 0.496 305 P HA 0.409 nan 4.420 nan 0.000 0.268 305 P C 0.244 177.539 177.300 -0.008 0.000 1.205 305 P CA 1.730 64.820 63.100 -0.017 0.000 0.771 305 P CB 0.541 32.235 31.700 -0.010 0.000 0.858 306 Q N -0.493 119.305 119.800 -0.004 0.000 2.429 306 Q HA -0.199 4.150 4.340 0.014 0.000 0.232 306 Q C 0.417 176.423 176.000 0.009 0.000 0.724 306 Q CA 1.522 57.328 55.803 0.005 0.000 1.287 306 Q CB -3.207 25.538 28.738 0.011 0.000 1.429 306 Q HN 0.578 nan 8.270 nan 0.000 0.721 307 S N 0.000 115.699 115.700 -0.002 0.000 2.498 307 S HA 0.000 4.478 4.470 0.014 0.000 0.327 307 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 307 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517