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 3iof_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 0.000 177.590 177.584 0.010 0.000 1.274 41 A CA 0.000 52.047 52.037 0.017 0.000 0.836 41 A CB 0.000 19.025 19.000 0.042 0.000 0.831 42 G N -0.535 108.264 108.800 -0.003 0.000 2.448 42 G HA2 0.288 4.248 3.960 -0.000 0.000 0.219 42 G HA3 0.288 4.248 3.960 -0.000 0.000 0.219 42 G C 0.508 175.498 174.900 0.150 0.000 1.127 42 G CA 1.882 46.949 45.100 -0.056 0.000 0.766 42 G HN 1.324 nan 8.290 nan 0.000 0.552 43 M N 0.404 120.116 119.600 0.186 0.000 2.413 43 M HA 0.487 4.967 4.480 -0.000 0.000 0.287 43 M C -1.253 175.133 176.300 0.143 0.000 1.186 43 M CA -0.498 54.926 55.300 0.207 0.000 0.927 43 M CB 2.300 35.053 32.600 0.255 0.000 1.715 43 M HN 0.056 nan 8.290 nan 0.000 0.478 44 S N 3.449 119.229 115.700 0.132 0.000 2.568 44 S HA 0.896 5.366 4.470 -0.000 0.000 0.293 44 S C -1.568 173.110 174.600 0.130 0.000 1.089 44 S CA -0.872 57.396 58.200 0.114 0.000 0.945 44 S CB 2.078 65.331 63.200 0.088 0.000 1.077 44 S HN 0.875 nan 8.310 nan 0.000 0.485 45 L N 2.251 123.561 121.223 0.145 0.000 2.406 45 L HA 0.729 5.069 4.340 -0.000 0.000 0.270 45 L C -0.757 176.264 176.870 0.252 0.000 0.982 45 L CA 0.195 55.158 54.840 0.205 0.000 0.843 45 L CB 1.616 43.805 42.059 0.217 0.000 1.225 45 L HN 1.097 nan 8.230 nan 0.000 0.412 46 T N 1.039 115.724 114.554 0.219 0.000 2.921 46 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 46 T C -0.506 174.072 174.700 -0.204 0.000 1.013 46 T CA -0.677 61.461 62.100 0.062 0.000 0.990 46 T CB 1.477 70.347 68.868 0.004 0.000 1.023 46 T HN 0.697 nan 8.240 nan 0.000 0.447 47 Q N 1.907 121.318 119.800 -0.649 0.000 2.274 47 Q HA 0.248 4.588 4.340 -0.000 0.000 0.280 47 Q C 0.377 176.091 176.000 -0.476 0.000 1.047 47 Q CA -0.169 54.979 55.803 -1.092 0.000 0.907 47 Q CB 1.074 29.245 28.738 -0.945 0.000 1.171 47 Q HN 0.701 nan 8.270 nan 0.000 0.381 48 V N 2.744 122.427 119.914 -0.385 0.000 2.788 48 V HA 0.178 4.298 4.120 -0.000 0.000 0.241 48 V C -0.136 175.846 176.094 -0.186 0.000 1.083 48 V CA 1.347 63.517 62.300 -0.216 0.000 1.103 48 V CB 1.112 32.846 31.823 -0.148 0.000 0.800 48 V HN 0.730 nan 8.190 nan 0.000 0.476 49 S N -1.255 114.322 115.700 -0.206 0.000 2.605 49 S HA 0.535 5.005 4.470 -0.000 0.000 0.279 49 S C 0.129 174.653 174.600 -0.126 0.000 1.166 49 S CA 0.353 58.470 58.200 -0.137 0.000 0.975 49 S CB 0.697 63.846 63.200 -0.086 0.000 1.111 49 S HN 1.608 nan 8.310 nan 0.000 0.465 50 G N 6.417 115.156 108.800 -0.102 0.000 2.651 50 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.315 50 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.315 50 G C -1.652 173.231 174.900 -0.029 0.000 1.258 50 G CA 0.470 45.533 45.100 -0.061 0.000 1.002 50 G HN 0.679 nan 8.290 nan 0.000 0.551 51 P HA 0.272 nan 4.420 nan 0.000 0.249 51 P C 0.261 177.549 177.300 -0.020 0.000 1.229 51 P CA 0.482 63.531 63.100 -0.086 0.000 0.788 51 P CB 0.135 31.526 31.700 -0.515 0.000 1.072 52 V N 1.311 121.198 119.914 -0.045 0.000 2.383 52 V HA 0.237 4.357 4.120 -0.000 0.000 0.275 52 V C -0.288 175.792 176.094 -0.023 0.000 1.036 52 V CA -0.349 61.880 62.300 -0.118 0.000 0.889 52 V CB 0.043 31.641 31.823 -0.375 0.000 0.985 52 V HN -0.039 nan 8.190 nan 0.000 0.459 53 Y N 2.780 122.998 120.300 -0.136 0.000 2.524 53 Y HA 0.676 5.225 4.550 -0.001 0.000 0.344 53 Y C 0.033 175.874 175.900 -0.098 0.000 1.012 53 Y CA -1.061 57.010 58.100 -0.049 0.000 1.068 53 Y CB 2.229 40.758 38.460 0.115 0.000 1.249 53 Y HN 0.344 nan 8.280 nan 0.000 0.468 54 V N 3.225 123.175 119.914 0.060 0.000 2.483 54 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 54 V C -0.634 175.503 176.094 0.071 0.000 1.035 54 V CA -1.018 61.292 62.300 0.017 0.000 0.896 54 V CB 1.604 33.428 31.823 0.002 0.000 0.986 54 V HN 0.496 nan 8.190 nan 0.000 0.447 55 V N 4.293 124.236 119.914 0.048 0.000 2.364 55 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 55 V C 0.164 176.313 176.094 0.091 0.000 1.036 55 V CA -0.531 61.819 62.300 0.083 0.000 0.880 55 V CB 1.085 32.951 31.823 0.071 0.000 0.991 55 V HN 0.907 nan 8.190 nan 0.000 0.460 56 E N 3.315 123.582 120.200 0.112 0.000 2.055 56 E HA 0.242 4.592 4.350 -0.000 0.000 0.274 56 E C -0.920 175.785 176.600 0.175 0.000 0.949 56 E CA -0.440 56.038 56.400 0.129 0.000 0.775 56 E CB 1.269 31.034 29.700 0.110 0.000 1.097 56 E HN 0.626 nan 8.360 nan 0.000 0.404 57 D N 3.134 123.665 120.400 0.218 0.000 2.443 57 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 57 D C 0.056 176.587 176.300 0.385 0.000 1.097 57 D CA -0.415 53.779 54.000 0.324 0.000 0.865 57 D CB 0.426 41.421 40.800 0.325 0.000 1.034 57 D HN 0.206 nan 8.370 nan 0.000 0.511 58 N N 2.932 121.824 118.700 0.321 0.000 2.398 58 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 58 N C -0.184 175.407 175.510 0.135 0.000 1.122 58 N CA -0.009 53.161 53.050 0.200 0.000 0.866 58 N CB 0.102 38.633 38.487 0.073 0.000 0.970 58 N HN 0.502 nan 8.380 nan 0.000 0.462 59 Y N 0.760 121.132 120.300 0.120 0.000 2.497 59 Y HA -0.008 4.542 4.550 -0.000 0.000 0.334 59 Y C 0.487 176.335 175.900 -0.086 0.000 1.199 59 Y CA -0.150 57.887 58.100 -0.104 0.000 1.425 59 Y CB 0.111 38.515 38.460 -0.094 0.000 1.291 59 Y HN 0.042 nan 8.280 nan 0.000 0.562 68 Q N 2.893 122.952 119.800 0.432 0.000 2.304 68 Q HA 0.172 4.512 4.340 -0.000 0.000 0.315 68 Q C -0.235 176.076 176.000 0.519 0.000 1.075 68 Q CA 0.698 56.759 55.803 0.430 0.000 0.988 68 Q CB 0.697 29.602 28.738 0.278 0.000 1.146 68 Q HN 0.852 nan 8.270 nan 0.000 0.383 69 E N 3.162 123.601 120.200 0.398 0.000 2.266 69 E HA 0.434 4.784 4.350 -0.000 0.000 0.268 69 E C -1.423 175.209 176.600 0.053 0.000 0.879 69 E CA -0.887 55.568 56.400 0.091 0.000 0.762 69 E CB 1.231 30.852 29.700 -0.132 0.000 1.199 69 E HN 0.454 nan 8.360 nan 0.000 0.422 70 N N 1.725 120.409 118.700 -0.026 0.000 2.362 70 N HA 0.511 5.251 4.740 -0.000 0.000 0.298 70 N C -0.963 174.601 175.510 0.090 0.000 1.048 70 N CA -0.704 52.383 53.050 0.062 0.000 0.858 70 N CB 1.896 40.443 38.487 0.101 0.000 1.218 70 N HN 0.511 nan 8.380 nan 0.000 0.488 71 S N 0.955 116.657 115.700 0.003 0.000 2.745 71 S HA 0.661 5.131 4.470 -0.000 0.000 0.306 71 S C -0.604 173.820 174.600 -0.294 0.000 1.137 71 S CA -0.692 57.412 58.200 -0.161 0.000 0.900 71 S CB 1.508 64.671 63.200 -0.063 0.000 1.176 71 S HN 0.359 nan 8.310 nan 0.000 0.520 72 M N 1.592 120.949 119.600 -0.406 0.000 2.644 72 M HA 0.639 5.119 4.480 -0.000 0.000 0.304 72 M C -1.253 174.944 176.300 -0.171 0.000 1.215 72 M CA -0.734 54.394 55.300 -0.287 0.000 0.871 72 M CB 1.420 33.832 32.600 -0.314 0.000 1.740 72 M HN 0.349 nan 8.290 nan 0.000 0.464 73 V N 1.616 121.455 119.914 -0.125 0.000 2.709 73 V HA 0.456 4.575 4.120 -0.000 0.000 0.308 73 V C -1.715 174.276 176.094 -0.171 0.000 1.062 73 V CA -0.764 61.408 62.300 -0.213 0.000 0.901 73 V CB 2.463 34.085 31.823 -0.336 0.000 1.003 73 V HN 0.807 nan 8.190 nan 0.000 0.425 74 Y N 4.118 124.234 120.300 -0.307 0.000 2.328 74 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 74 Y C -0.932 174.788 175.900 -0.299 0.000 0.960 74 Y CA -0.852 57.152 58.100 -0.160 0.000 1.134 74 Y CB 1.413 39.910 38.460 0.061 0.000 1.166 74 Y HN 0.563 nan 8.280 nan 0.000 0.464 75 F N 5.457 125.201 119.950 -0.342 0.000 2.377 75 F HA 0.477 5.003 4.527 -0.000 0.000 0.360 75 F C 0.883 176.550 175.800 -0.222 0.000 1.147 75 F CA -0.229 57.633 58.000 -0.230 0.000 1.170 75 F CB 0.535 39.373 39.000 -0.270 0.000 1.339 75 F HN 0.623 nan 8.300 nan 0.000 0.552 76 G N 0.933 109.834 108.800 0.168 0.000 2.557 76 G HA2 0.500 4.460 3.960 -0.000 0.000 0.302 76 G HA3 0.500 4.460 3.960 -0.000 0.000 0.302 76 G C 0.760 175.754 174.900 0.158 0.000 1.311 76 G CA -0.248 45.007 45.100 0.259 0.000 1.030 76 G HN 0.652 nan 8.290 nan 0.000 0.509 77 A N -0.558 122.348 122.820 0.144 0.000 1.898 77 A HA 0.031 4.350 4.320 -0.000 0.000 0.216 77 A C 2.099 179.731 177.584 0.079 0.000 1.181 77 A CA 1.659 53.753 52.037 0.094 0.000 0.620 77 A CB -0.230 18.820 19.000 0.082 0.000 0.819 77 A HN 0.570 nan 8.150 nan 0.000 0.442 78 K N -1.597 118.851 120.400 0.081 0.000 2.356 78 K HA 0.365 4.685 4.320 -0.000 0.000 0.195 78 K C 0.765 177.403 176.600 0.063 0.000 1.037 78 K CA 0.484 56.808 56.287 0.061 0.000 1.014 78 K CB 0.393 32.923 32.500 0.049 0.000 0.815 78 K HN 0.532 nan 8.250 nan 0.000 0.507 79 G N -0.002 108.845 108.800 0.079 0.000 2.327 79 G HA2 0.151 4.111 3.960 -0.000 0.000 0.291 79 G HA3 0.151 4.111 3.960 -0.000 0.000 0.291 79 G C -1.787 173.147 174.900 0.056 0.000 1.290 79 G CA -1.007 44.133 45.100 0.067 0.000 0.857 79 G HN -0.148 nan 8.290 nan 0.000 0.520 80 V N 0.429 120.339 119.914 -0.007 0.000 2.472 80 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 80 V C 0.146 176.162 176.094 -0.130 0.000 1.037 80 V CA -0.424 61.799 62.300 -0.129 0.000 0.908 80 V CB 1.522 33.208 31.823 -0.228 0.000 0.985 80 V HN 0.817 nan 8.190 nan 0.000 0.454 81 T N 4.078 118.562 114.554 -0.115 0.000 2.779 81 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 81 T C -0.333 174.254 174.700 -0.188 0.000 0.987 81 T CA -0.341 61.688 62.100 -0.118 0.000 0.966 81 T CB 1.538 70.387 68.868 -0.031 0.000 0.933 81 T HN 0.370 nan 8.240 nan 0.000 0.442 82 V N 3.895 123.637 119.914 -0.287 0.000 2.472 82 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 82 V C -0.159 175.792 176.094 -0.239 0.000 1.037 82 V CA -0.736 61.362 62.300 -0.335 0.000 0.908 82 V CB 1.792 33.245 31.823 -0.618 0.000 0.985 82 V HN 0.699 nan 8.190 nan 0.000 0.454 83 V N 3.572 123.378 119.914 -0.179 0.000 2.326 83 V HA 0.858 4.978 4.120 -0.000 0.000 0.281 83 V C 0.445 176.458 176.094 -0.135 0.000 1.015 83 V CA 0.078 62.302 62.300 -0.127 0.000 0.823 83 V CB 0.669 32.431 31.823 -0.101 0.000 1.009 83 V HN 1.318 nan 8.190 nan 0.000 0.436 84 G N 3.941 112.712 108.800 -0.048 0.000 3.421 84 G HA2 0.231 4.191 3.960 -0.000 0.000 0.686 84 G HA3 0.231 4.191 3.960 -0.000 0.000 0.686 84 G C 0.382 175.286 174.900 0.007 0.000 1.056 84 G CA -0.096 45.008 45.100 0.007 0.000 0.891 84 G HN 1.328 nan 8.290 nan 0.000 0.514 85 A N 2.270 125.142 122.820 0.086 0.000 2.167 85 A HA 0.602 4.922 4.320 -0.000 0.000 0.214 85 A C 1.953 179.805 177.584 0.447 0.000 1.151 85 A CA 2.156 54.370 52.037 0.295 0.000 0.735 85 A CB -0.651 18.563 19.000 0.357 0.000 0.802 85 A HN 3.079 nan 8.150 nan 0.000 0.467 86 T N -6.014 108.676 114.554 0.228 0.000 0.541 86 T HA -0.271 4.078 4.350 -0.000 0.000 0.774 86 T C 0.400 175.256 174.700 0.260 0.000 0.992 86 T CA 0.772 62.987 62.100 0.193 0.000 4.077 86 T CB -1.616 67.396 68.868 0.241 0.000 2.303 86 T HN 0.539 nan 8.240 nan 0.000 0.398 87 W N 1.799 123.251 121.300 0.254 0.000 2.358 87 W HA 0.149 4.809 4.660 -0.000 0.000 0.303 87 W C 1.960 178.649 176.519 0.284 0.000 1.208 87 W CA 1.455 58.993 57.345 0.322 0.000 1.274 87 W CB -0.270 29.461 29.460 0.451 0.000 1.138 87 W HN 1.216 nan 8.180 nan 0.000 0.515 88 T N -6.124 108.663 114.554 0.388 0.000 2.841 88 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 88 T C -2.378 172.344 174.700 0.038 0.000 1.166 88 T CA -1.758 60.441 62.100 0.165 0.000 1.007 88 T CB 1.774 70.662 68.868 0.034 0.000 1.253 88 T HN -0.465 nan 8.240 nan 0.000 0.511 89 P HA -0.025 nan 4.420 nan 0.000 0.218 89 P C 0.779 177.942 177.300 -0.229 0.000 1.148 89 P CA 1.012 64.060 63.100 -0.086 0.000 0.822 89 P CB 0.001 31.698 31.700 -0.006 0.000 0.784 90 D N -1.325 118.970 120.400 -0.175 0.000 2.097 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 90 D C 2.039 178.135 176.300 -0.341 0.000 0.984 90 D CA 2.000 55.859 54.000 -0.234 0.000 0.826 90 D CB -1.087 39.630 40.800 -0.139 0.000 0.973 90 D HN 0.242 nan 8.370 nan 0.000 0.460 91 T N -1.017 113.345 114.554 -0.320 0.000 2.867 91 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 91 T C 2.077 176.631 174.700 -0.243 0.000 1.057 91 T CA 1.435 63.308 62.100 -0.378 0.000 1.136 91 T CB -0.323 68.400 68.868 -0.242 0.000 0.874 91 T HN 0.074 nan 8.240 nan 0.000 0.466 92 A N 2.018 124.662 122.820 -0.294 0.000 1.902 92 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 92 A C 2.529 179.611 177.584 -0.838 0.000 1.181 92 A CA 1.726 53.468 52.037 -0.493 0.000 0.623 92 A CB -0.830 17.645 19.000 -0.874 0.000 0.818 92 A HN 0.556 nan 8.150 nan 0.000 0.443 93 R N -0.518 119.312 120.500 -1.117 0.000 2.081 93 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 93 R C 1.896 177.955 176.300 -0.402 0.000 1.131 93 R CA 1.554 56.983 56.100 -1.119 0.000 0.960 93 R CB -0.183 29.564 30.300 -0.923 0.000 0.856 93 R HN 0.461 nan 8.270 nan 0.000 0.436 94 E N 0.740 120.772 120.200 -0.281 0.000 2.077 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 94 E C 1.935 178.538 176.600 0.006 0.000 0.989 94 E CA 0.873 57.213 56.400 -0.101 0.000 0.800 94 E CB -0.305 29.346 29.700 -0.082 0.000 0.746 94 E HN 0.261 nan 8.360 nan 0.000 0.452 95 L N 0.754 122.001 121.223 0.040 0.000 2.046 95 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 95 L C 2.333 179.372 176.870 0.282 0.000 1.077 95 L CA 1.934 56.887 54.840 0.189 0.000 0.747 95 L CB -0.720 41.520 42.059 0.301 0.000 0.896 95 L HN 0.239 nan 8.230 nan 0.000 0.432 96 H N -0.582 118.570 119.070 0.138 0.000 2.387 96 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 96 H C 2.079 177.486 175.328 0.132 0.000 1.090 96 H CA 1.481 57.659 56.048 0.216 0.000 1.332 96 H CB 0.325 30.219 29.762 0.221 0.000 1.386 96 H HN 0.349 nan 8.280 nan 0.000 0.516 97 K N 0.255 120.686 120.400 0.052 0.000 2.063 97 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 97 K C 2.342 178.964 176.600 0.036 0.000 1.048 97 K CA 1.356 57.631 56.287 -0.019 0.000 0.928 97 K CB 0.017 32.505 32.500 -0.020 0.000 0.713 97 K HN 0.291 nan 8.250 nan 0.000 0.442 98 L N 0.572 121.849 121.223 0.090 0.000 2.093 98 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 98 L C 2.289 179.238 176.870 0.133 0.000 1.085 98 L CA 0.978 55.881 54.840 0.104 0.000 0.755 98 L CB -0.390 41.746 42.059 0.127 0.000 0.904 98 L HN 0.176 nan 8.230 nan 0.000 0.435 99 I N -0.454 120.235 120.570 0.199 0.000 2.208 99 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 99 I C 1.532 177.769 176.117 0.199 0.000 1.097 99 I CA 1.109 62.572 61.300 0.272 0.000 1.363 99 I CB -0.232 37.965 38.000 0.328 0.000 1.051 99 I HN 0.208 nan 8.210 nan 0.000 0.413 103 V N -0.220 119.655 119.914 -0.064 0.000 2.922 103 V HA 0.220 4.340 4.120 -0.000 0.000 0.242 103 V C 0.441 176.397 176.094 -0.231 0.000 1.094 103 V CA 0.943 63.106 62.300 -0.228 0.000 1.106 103 V CB 1.415 32.945 31.823 -0.488 0.000 0.799 103 V HN 0.163 nan 8.190 nan 0.000 0.474 104 S N -0.461 115.199 115.700 -0.067 0.000 2.536 104 S HA 0.419 4.888 4.470 -0.000 0.000 0.271 104 S C 0.451 175.092 174.600 0.069 0.000 1.134 104 S CA -0.692 57.512 58.200 0.007 0.000 0.897 104 S CB 1.673 64.961 63.200 0.147 0.000 1.094 104 S HN 0.450 nan 8.310 nan 0.000 0.473 105 R N 2.500 123.031 120.500 0.052 0.000 2.317 105 R HA 0.332 4.671 4.340 -0.000 0.000 0.208 105 R C 0.368 176.718 176.300 0.084 0.000 0.914 105 R CA -0.135 56.002 56.100 0.062 0.000 1.060 105 R CB -0.086 30.236 30.300 0.036 0.000 1.015 105 R HN 0.313 nan 8.270 nan 0.000 0.498 109 V N 2.747 122.692 119.914 0.053 0.000 2.397 109 V HA 0.052 4.172 4.120 -0.000 0.000 0.262 109 V C 2.004 178.071 176.094 -0.045 0.000 1.047 109 V CA 0.038 62.321 62.300 -0.028 0.000 1.003 109 V CB 0.178 31.967 31.823 -0.055 0.000 1.037 109 V HN 0.479 nan 8.190 nan 0.000 0.480 110 L N 3.754 124.943 121.223 -0.057 0.000 2.095 110 L HA 0.174 4.514 4.340 -0.000 0.000 0.204 110 L C 1.035 177.863 176.870 -0.069 0.000 1.080 110 L CA 1.003 55.817 54.840 -0.043 0.000 0.759 110 L CB 0.044 42.088 42.059 -0.025 0.000 0.914 110 L HN 0.833 nan 8.230 nan 0.000 0.439 111 E N -0.925 119.204 120.200 -0.119 0.000 2.388 111 E HA 0.386 4.736 4.350 -0.000 0.000 0.280 111 E C -1.578 174.878 176.600 -0.241 0.000 1.019 111 E CA -0.625 55.694 56.400 -0.135 0.000 0.806 111 E CB 2.722 32.378 29.700 -0.073 0.000 1.246 111 E HN -0.208 nan 8.360 nan 0.000 0.443 112 V N 2.908 122.663 119.914 -0.264 0.000 2.531 112 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 112 V C -0.999 174.992 176.094 -0.171 0.000 1.034 112 V CA -0.694 61.384 62.300 -0.369 0.000 0.865 112 V CB 1.274 32.670 31.823 -0.712 0.000 0.995 112 V HN 0.689 nan 8.190 nan 0.000 0.424 113 I N 6.114 126.620 120.570 -0.106 0.000 2.331 113 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 113 I C 0.252 176.379 176.117 0.016 0.000 0.998 113 I CA -0.195 61.112 61.300 0.011 0.000 1.267 113 I CB 1.229 39.279 38.000 0.083 0.000 1.386 113 I HN 0.627 nan 8.210 nan 0.000 0.476 114 N N 4.306 123.031 118.700 0.041 0.000 2.415 114 N HA 0.085 4.825 4.740 -0.000 0.000 0.246 114 N C 1.010 176.557 175.510 0.063 0.000 1.078 114 N CA -0.234 52.847 53.050 0.053 0.000 0.942 114 N CB 0.915 39.434 38.487 0.054 0.000 1.140 114 N HN 0.670 nan 8.380 nan 0.000 0.501 115 T N -1.255 113.324 114.554 0.042 0.000 3.085 115 T HA -0.055 4.294 4.350 -0.000 0.000 0.263 115 T C 0.503 175.176 174.700 -0.044 0.000 1.127 115 T CA 0.507 62.606 62.100 -0.001 0.000 1.103 115 T CB -0.334 68.520 68.868 -0.024 0.000 0.921 115 T HN 0.647 nan 8.240 nan 0.000 0.510 116 N N 0.086 118.773 118.700 -0.022 0.000 3.277 116 N HA 0.203 4.943 4.740 -0.000 0.000 0.278 116 N C 0.060 175.616 175.510 0.076 0.000 1.544 116 N CA -0.947 52.096 53.050 -0.012 0.000 0.869 116 N CB 0.200 38.589 38.487 -0.165 0.000 1.584 116 N HN 0.175 nan 8.380 nan 0.000 0.564 117 Y N -2.191 118.130 120.300 0.035 0.000 2.490 117 Y HA 0.421 4.971 4.550 -0.000 0.000 0.281 117 Y C 0.092 176.213 175.900 0.368 0.000 1.174 117 Y CA -0.461 57.742 58.100 0.171 0.000 1.295 117 Y CB -0.475 38.075 38.460 0.150 0.000 1.062 117 Y HN 0.372 nan 8.280 nan 0.000 0.522 118 H N 0.798 119.651 119.070 -0.363 0.000 2.603 118 H HA 0.049 4.605 4.556 -0.000 0.000 0.370 118 H C 1.145 176.475 175.328 0.003 0.000 1.225 118 H CA 0.197 56.034 56.048 -0.352 0.000 1.410 118 H CB 1.536 31.032 29.762 -0.444 0.000 1.495 118 H HN 0.337 nan 8.280 nan 0.000 0.602 119 T N -1.417 113.148 114.554 0.020 0.000 2.803 119 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 119 T C 1.282 176.079 174.700 0.162 0.000 1.052 119 T CA 1.412 63.616 62.100 0.174 0.000 1.136 119 T CB -0.217 68.640 68.868 -0.017 0.000 0.864 119 T HN 0.693 nan 8.240 nan 0.000 0.467 120 D N 0.877 121.121 120.400 -0.259 0.000 2.347 120 D HA -0.074 4.566 4.640 -0.000 0.000 0.215 120 D C 1.955 178.061 176.300 -0.323 0.000 0.976 120 D CA 0.404 53.918 54.000 -0.810 0.000 0.884 120 D CB -0.189 39.770 40.800 -1.403 0.000 0.915 120 D HN 0.277 nan 8.370 nan 0.000 0.526 121 R N -0.239 120.215 120.500 -0.078 0.000 2.373 121 R HA 0.442 4.781 4.340 -0.000 0.000 0.221 121 R C 1.091 177.456 176.300 0.107 0.000 0.893 121 R CA 0.715 56.817 56.100 0.005 0.000 1.049 121 R CB 0.547 30.839 30.300 -0.013 0.000 1.119 121 R HN 0.278 nan 8.270 nan 0.000 0.535 122 A N -0.465 122.476 122.820 0.202 0.000 2.548 122 A HA 0.317 4.637 4.320 -0.000 0.000 0.236 122 A C 1.726 179.497 177.584 0.312 0.000 1.246 122 A CA 0.446 52.617 52.037 0.225 0.000 0.993 122 A CB 0.164 19.272 19.000 0.180 0.000 1.209 122 A HN 0.201 nan 8.150 nan 0.000 0.570 123 G N 0.381 109.452 108.800 0.452 0.000 2.448 123 G HA2 0.034 3.994 3.960 -0.000 0.000 0.219 123 G HA3 0.034 3.994 3.960 -0.000 0.000 0.219 123 G C 1.319 176.416 174.900 0.328 0.000 1.127 123 G CA 1.291 46.704 45.100 0.523 0.000 0.766 123 G HN 0.713 nan 8.290 nan 0.000 0.552 124 G N 0.423 109.404 108.800 0.302 0.000 2.848 124 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.208 124 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.208 124 G C 1.527 176.531 174.900 0.174 0.000 1.152 124 G CA 0.488 45.704 45.100 0.192 0.000 0.789 124 G HN 0.311 nan 8.290 nan 0.000 0.531 125 N N 1.815 120.666 118.700 0.251 0.000 2.091 125 N HA -0.181 4.558 4.740 -0.000 0.000 0.193 125 N C 2.478 178.052 175.510 0.107 0.000 1.021 125 N CA 1.453 54.635 53.050 0.220 0.000 0.862 125 N CB -0.477 38.044 38.487 0.056 0.000 1.018 125 N HN 0.324 nan 8.380 nan 0.000 0.429 126 A N -0.089 122.756 122.820 0.042 0.000 1.908 126 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 126 A C 2.198 179.764 177.584 -0.030 0.000 1.181 126 A CA 1.357 53.396 52.037 0.004 0.000 0.627 126 A CB -0.995 18.013 19.000 0.014 0.000 0.818 126 A HN 0.452 nan 8.150 nan 0.000 0.445 127 Y N -1.064 119.118 120.300 -0.197 0.000 2.163 127 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 127 Y C 2.131 177.861 175.900 -0.284 0.000 1.136 127 Y CA 1.759 59.667 58.100 -0.320 0.000 1.147 127 Y CB -0.514 37.608 38.460 -0.563 0.000 0.987 127 Y HN 0.466 nan 8.280 nan 0.000 0.509 128 W N 0.985 122.277 121.300 -0.013 0.000 2.358 128 W HA -0.191 4.469 4.660 0.000 0.000 0.303 128 W C 2.344 178.757 176.519 -0.176 0.000 1.208 128 W CA 1.050 58.328 57.345 -0.113 0.000 1.274 128 W CB -0.245 29.200 29.460 -0.025 0.000 1.138 128 W HN -0.164 nan 8.180 nan 0.000 0.515 129 K N 0.267 120.709 120.400 0.071 0.000 2.063 129 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 129 K C 1.880 178.430 176.600 -0.084 0.000 1.048 129 K CA 1.610 57.892 56.287 -0.009 0.000 0.928 129 K CB -0.892 31.596 32.500 -0.019 0.000 0.713 129 K HN 0.081 nan 8.250 nan 0.000 0.442 130 S N 1.297 116.897 115.700 -0.167 0.000 2.419 130 S HA -0.067 4.403 4.470 -0.000 0.000 0.233 130 S C 1.436 175.904 174.600 -0.221 0.000 1.016 130 S CA 0.760 58.840 58.200 -0.200 0.000 0.974 130 S CB -0.412 62.641 63.200 -0.245 0.000 0.786 130 S HN 0.379 nan 8.310 nan 0.000 0.492 134 A N 1.199 124.020 122.820 0.001 0.000 2.388 134 A HA 0.633 4.953 4.320 -0.000 0.000 0.257 134 A C 0.456 178.034 177.584 -0.010 0.000 1.095 134 A CA -0.132 51.905 52.037 -0.000 0.000 0.791 134 A CB 0.578 19.595 19.000 0.028 0.000 1.029 134 A HN 0.061 nan 8.150 nan 0.000 0.489 135 K N 1.021 121.398 120.400 -0.038 0.000 2.355 135 K HA 0.293 4.612 4.320 -0.000 0.000 0.270 135 K C -0.583 175.983 176.600 -0.057 0.000 1.003 135 K CA -0.044 56.213 56.287 -0.049 0.000 0.957 135 K CB 1.008 33.473 32.500 -0.059 0.000 0.939 135 K HN 0.353 nan 8.250 nan 0.000 0.482 136 V N 3.377 123.260 119.914 -0.053 0.000 2.357 136 V HA 0.238 4.358 4.120 -0.000 0.000 0.284 136 V C -0.200 175.848 176.094 -0.076 0.000 1.018 136 V CA -0.885 61.384 62.300 -0.051 0.000 0.841 136 V CB 1.726 33.539 31.823 -0.016 0.000 0.991 136 V HN 0.379 nan 8.190 nan 0.000 0.437 137 V N 4.637 124.510 119.914 -0.069 0.000 2.555 137 V HA 0.878 4.998 4.120 -0.000 0.000 0.302 137 V C 0.068 176.135 176.094 -0.044 0.000 1.038 137 V CA -0.158 62.088 62.300 -0.091 0.000 0.887 137 V CB 1.883 33.676 31.823 -0.051 0.000 0.991 137 V HN 1.038 nan 8.190 nan 0.000 0.434 138 S N 1.871 117.513 115.700 -0.096 0.000 2.643 138 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 138 S C -0.303 174.273 174.600 -0.039 0.000 1.166 138 S CA -0.198 58.001 58.200 -0.001 0.000 0.815 138 S CB 1.767 64.970 63.200 0.005 0.000 1.139 138 S HN 1.056 nan 8.310 nan 0.000 0.472 139 T N -0.816 113.783 114.554 0.075 0.000 2.813 139 T HA 0.398 4.748 4.350 -0.000 0.000 0.297 139 T C 1.116 175.796 174.700 -0.035 0.000 1.036 139 T CA -0.123 62.006 62.100 0.048 0.000 1.044 139 T CB 0.749 69.654 68.868 0.062 0.000 0.993 139 T HN 0.852 nan 8.240 nan 0.000 0.535 140 R N 0.508 120.977 120.500 -0.052 0.000 2.081 140 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 140 R C 2.553 178.805 176.300 -0.079 0.000 1.131 140 R CA 2.105 58.161 56.100 -0.073 0.000 0.960 140 R CB -0.939 29.321 30.300 -0.067 0.000 0.856 140 R HN 0.893 nan 8.270 nan 0.000 0.436 141 Q N -0.653 119.088 119.800 -0.099 0.000 2.061 141 Q HA -0.172 4.167 4.340 -0.000 0.000 0.204 141 Q C 1.480 177.420 176.000 -0.098 0.000 0.984 141 Q CA 2.407 58.136 55.803 -0.123 0.000 0.846 141 Q CB -0.182 28.438 28.738 -0.196 0.000 0.902 141 Q HN 0.431 nan 8.270 nan 0.000 0.421 142 T N 1.048 115.568 114.554 -0.056 0.000 2.746 142 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 142 T C 1.721 176.421 174.700 0.000 0.000 1.039 142 T CA 1.277 63.383 62.100 0.011 0.000 1.142 142 T CB -0.233 68.668 68.868 0.054 0.000 0.866 142 T HN 0.238 nan 8.240 nan 0.000 0.444 143 R N 1.331 121.812 120.500 -0.032 0.000 2.081 143 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 143 R C 1.662 177.927 176.300 -0.058 0.000 1.131 143 R CA 1.683 57.756 56.100 -0.045 0.000 0.960 143 R CB -0.734 29.525 30.300 -0.068 0.000 0.856 143 R HN 0.328 nan 8.270 nan 0.000 0.436 144 D N 0.820 121.174 120.400 -0.076 0.000 2.117 144 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 144 D C 1.879 178.108 176.300 -0.117 0.000 0.987 144 D CA 0.773 54.723 54.000 -0.084 0.000 0.829 144 D CB -0.252 40.497 40.800 -0.085 0.000 0.961 144 D HN 0.133 nan 8.370 nan 0.000 0.460 145 L N 0.494 121.602 121.223 -0.191 0.000 2.093 145 L HA -0.023 4.316 4.340 -0.000 0.000 0.208 145 L C 2.230 178.909 176.870 -0.317 0.000 1.085 145 L CA 1.276 55.882 54.840 -0.390 0.000 0.755 145 L CB -0.558 41.078 42.059 -0.705 0.000 0.904 145 L HN 0.021 nan 8.230 nan 0.000 0.435 146 M N -1.083 118.471 119.600 -0.077 0.000 2.117 146 M HA -0.267 4.213 4.480 -0.000 0.000 0.262 146 M C 2.253 178.625 176.300 0.120 0.000 1.065 146 M CA 1.880 57.279 55.300 0.164 0.000 1.114 146 M CB -0.105 32.574 32.600 0.132 0.000 1.361 146 M HN 0.147 nan 8.290 nan 0.000 0.408 147 K N 0.522 120.933 120.400 0.020 0.000 2.032 147 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 147 K C 1.844 178.475 176.600 0.051 0.000 1.048 147 K CA 2.513 58.812 56.287 0.020 0.000 0.927 147 K CB -0.529 31.960 32.500 -0.017 0.000 0.712 147 K HN 0.513 nan 8.250 nan 0.000 0.441 148 S N -0.976 114.732 115.700 0.013 0.000 2.414 148 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 148 S C 0.831 175.466 174.600 0.059 0.000 1.022 148 S CA 1.029 59.240 58.200 0.017 0.000 0.958 148 S CB -0.013 63.171 63.200 -0.026 0.000 0.797 148 S HN 0.318 nan 8.310 nan 0.000 0.493 149 D N -0.833 119.615 120.400 0.080 0.000 2.500 149 D HA 0.193 4.833 4.640 -0.000 0.000 0.217 149 D C 0.889 177.348 176.300 0.265 0.000 1.159 149 D CA -0.309 53.771 54.000 0.134 0.000 0.828 149 D CB -0.284 40.554 40.800 0.064 0.000 1.039 149 D HN 0.415 nan 8.370 nan 0.000 0.512 150 W N 2.152 123.520 121.300 0.114 0.000 2.335 150 W HA -0.271 4.388 4.660 -0.000 0.000 0.311 150 W C 1.815 178.393 176.519 0.099 0.000 1.213 150 W CA 1.957 59.379 57.345 0.128 0.000 1.274 150 W CB -0.013 29.511 29.460 0.107 0.000 1.148 150 W HN 0.044 nan 8.180 nan 0.000 0.498 151 A N 0.471 123.377 122.820 0.142 0.000 1.908 151 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 151 A C 1.934 179.495 177.584 -0.039 0.000 1.181 151 A CA 2.147 54.195 52.037 0.018 0.000 0.627 151 A CB -1.216 17.840 19.000 0.094 0.000 0.818 151 A HN 0.564 nan 8.150 nan 0.000 0.445 152 E N -0.489 119.727 120.200 0.026 0.000 2.077 152 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 152 E C 1.727 178.333 176.600 0.011 0.000 0.989 152 E CA 1.355 57.790 56.400 0.058 0.000 0.800 152 E CB -0.126 29.647 29.700 0.122 0.000 0.746 152 E HN 0.475 nan 8.360 nan 0.000 0.452 153 I N 0.897 121.390 120.570 -0.129 0.000 2.353 153 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 153 I C 2.443 178.344 176.117 -0.361 0.000 1.119 153 I CA 0.593 61.691 61.300 -0.336 0.000 1.417 153 I CB -1.026 36.625 38.000 -0.581 0.000 1.078 153 I HN 0.092 nan 8.210 nan 0.000 0.421 154 V N 1.462 121.079 119.914 -0.495 0.000 2.343 154 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 154 V C 2.833 178.828 176.094 -0.164 0.000 1.051 154 V CA 1.777 63.834 62.300 -0.407 0.000 1.036 154 V CB -1.099 30.454 31.823 -0.450 0.000 0.654 154 V HN 0.441 nan 8.190 nan 0.000 0.451 155 A N -0.629 122.140 122.820 -0.085 0.000 1.902 155 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 155 A C 2.128 179.720 177.584 0.013 0.000 1.181 155 A CA 2.061 54.090 52.037 -0.014 0.000 0.623 155 A CB -0.733 18.280 19.000 0.022 0.000 0.818 155 A HN 0.538 nan 8.150 nan 0.000 0.443 156 F N 1.217 121.116 119.950 -0.085 0.000 2.171 156 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 156 F C 2.479 178.217 175.800 -0.103 0.000 1.090 156 F CA 2.177 60.152 58.000 -0.040 0.000 1.293 156 F CB -0.375 38.667 39.000 0.071 0.000 1.013 156 F HN 0.209 nan 8.300 nan 0.000 0.486 157 T N 0.252 114.795 114.554 -0.019 0.000 2.746 157 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 157 T C 1.969 176.501 174.700 -0.280 0.000 1.039 157 T CA 1.601 63.565 62.100 -0.226 0.000 1.142 157 T CB -0.269 68.285 68.868 -0.524 0.000 0.866 157 T HN 0.227 nan 8.240 nan 0.000 0.444 158 R N 0.646 121.036 120.500 -0.185 0.000 2.189 158 R HA 0.080 4.420 4.340 -0.000 0.000 0.218 158 R C 2.507 178.736 176.300 -0.118 0.000 1.074 158 R CA 0.607 56.646 56.100 -0.102 0.000 0.991 158 R CB 0.031 30.317 30.300 -0.022 0.000 0.883 158 R HN 0.199 nan 8.270 nan 0.000 0.457 159 K N -0.344 119.953 120.400 -0.172 0.000 2.026 159 K HA -0.079 4.240 4.320 -0.000 0.000 0.208 159 K C 2.033 178.514 176.600 -0.199 0.000 1.048 159 K CA 1.699 57.869 56.287 -0.196 0.000 0.929 159 K CB -0.376 31.950 32.500 -0.290 0.000 0.713 159 K HN 0.314 nan 8.250 nan 0.000 0.439 160 G N 0.419 109.070 108.800 -0.248 0.000 2.453 160 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.215 160 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.215 160 G C 0.745 175.575 174.900 -0.117 0.000 1.147 160 G CA 0.054 45.046 45.100 -0.180 0.000 0.802 160 G HN 0.149 nan 8.290 nan 0.000 0.535 161 L N 0.847 121.992 121.223 -0.128 0.000 2.488 161 L HA 0.295 4.634 4.340 -0.000 0.000 0.250 161 L C -1.986 174.870 176.870 -0.024 0.000 1.280 161 L CA -1.555 53.240 54.840 -0.074 0.000 0.929 161 L CB 2.577 44.535 42.059 -0.169 0.000 1.200 161 L HN -0.094 nan 8.230 nan 0.000 0.495 162 P HA -0.192 nan 4.420 nan 0.000 0.219 162 P C 1.298 178.622 177.300 0.040 0.000 1.146 162 P CA 1.011 64.113 63.100 0.004 0.000 0.808 162 P CB 0.206 31.903 31.700 -0.005 0.000 0.779 163 E N -0.827 119.416 120.200 0.072 0.000 2.409 163 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 163 E C 0.368 177.050 176.600 0.138 0.000 1.024 163 E CA 0.236 56.701 56.400 0.108 0.000 0.861 163 E CB -1.121 28.665 29.700 0.143 0.000 0.788 163 E HN 0.313 nan 8.360 nan 0.000 0.521 164 Y N 3.972 124.234 120.300 -0.064 0.000 2.425 164 Y HA 0.128 4.677 4.550 -0.000 0.000 0.331 164 Y C -2.018 173.816 175.900 -0.110 0.000 1.157 164 Y CA -2.122 55.839 58.100 -0.232 0.000 1.372 164 Y CB 0.610 38.787 38.460 -0.471 0.000 1.253 164 Y HN -0.065 nan 8.280 nan 0.000 0.536 165 P HA -0.032 nan 4.420 nan 0.000 0.272 165 P C -0.984 176.257 177.300 -0.098 0.000 1.223 165 P CA -0.145 62.811 63.100 -0.239 0.000 0.784 165 P CB 0.818 32.361 31.700 -0.261 0.000 0.923 166 D N 2.285 122.683 120.400 -0.003 0.000 2.508 166 D HA 0.149 4.789 4.640 -0.000 0.000 0.224 166 D C -0.112 176.245 176.300 0.094 0.000 1.171 166 D CA -0.060 53.972 54.000 0.054 0.000 1.006 166 D CB -0.970 39.857 40.800 0.046 0.000 1.073 166 D HN 0.216 nan 8.370 nan 0.000 0.513 167 L N 4.330 125.646 121.223 0.155 0.000 2.367 167 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 167 L C -1.569 175.553 176.870 0.420 0.000 1.129 167 L CA -1.590 53.411 54.840 0.268 0.000 0.839 167 L CB 0.605 42.911 42.059 0.412 0.000 1.133 167 L HN 0.219 nan 8.230 nan 0.000 0.453 168 P HA 0.027 nan 4.420 nan 0.000 0.272 168 P C -0.483 176.934 177.300 0.195 0.000 1.223 168 P CA -0.679 62.569 63.100 0.247 0.000 0.784 168 P CB 0.813 32.582 31.700 0.114 0.000 0.923 169 L N 3.166 124.424 121.223 0.059 0.000 2.540 169 L HA 0.084 4.423 4.340 -0.000 0.000 0.276 169 L C -0.671 176.009 176.870 -0.317 0.000 1.212 169 L CA 0.539 55.132 54.840 -0.412 0.000 0.893 169 L CB -0.048 41.910 42.059 -0.168 0.000 1.138 169 L HN 0.074 nan 8.230 nan 0.000 0.491 170 V N 7.207 126.837 119.914 -0.474 0.000 2.419 170 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 170 V C 0.081 176.006 176.094 -0.282 0.000 1.017 170 V CA -0.601 61.537 62.300 -0.270 0.000 0.844 170 V CB 1.250 32.967 31.823 -0.177 0.000 1.011 170 V HN 0.649 nan 8.190 nan 0.000 0.429 171 L N 6.206 127.312 121.223 -0.196 0.000 2.418 171 L HA 0.441 4.781 4.340 -0.000 0.000 0.265 171 L C -2.105 174.697 176.870 -0.114 0.000 1.143 171 L CA -1.698 53.048 54.840 -0.157 0.000 0.809 171 L CB 1.158 43.145 42.059 -0.119 0.000 1.124 171 L HN 0.362 nan 8.230 nan 0.000 0.456 172 P HA -0.018 nan 4.420 nan 0.000 0.265 172 P C -0.564 176.676 177.300 -0.100 0.000 1.187 172 P CA 0.077 63.123 63.100 -0.090 0.000 0.766 172 P CB 0.348 31.995 31.700 -0.090 0.000 0.820 173 N N 0.727 119.367 118.700 -0.100 0.000 2.205 173 N HA 0.063 4.802 4.740 -0.000 0.000 0.201 173 N C -0.729 174.697 175.510 -0.139 0.000 1.128 173 N CA 0.159 53.146 53.050 -0.105 0.000 0.867 173 N CB 0.141 38.579 38.487 -0.081 0.000 0.996 173 N HN 0.084 nan 8.380 nan 0.000 0.503 174 V N 1.130 120.937 119.914 -0.180 0.000 2.409 174 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 174 V C -0.833 175.022 176.094 -0.398 0.000 1.017 174 V CA -0.840 61.290 62.300 -0.283 0.000 0.841 174 V CB 1.908 33.577 31.823 -0.257 0.000 1.003 174 V HN -0.084 nan 8.190 nan 0.000 0.426 175 V N 4.630 124.272 119.914 -0.453 0.000 2.487 175 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 175 V C -0.606 175.178 176.094 -0.517 0.000 1.028 175 V CA -0.678 61.388 62.300 -0.391 0.000 0.860 175 V CB 1.890 33.583 31.823 -0.217 0.000 0.991 175 V HN 0.791 nan 8.190 nan 0.000 0.427 176 H N 2.858 121.765 119.070 -0.272 0.000 2.457 176 H HA 0.372 4.927 4.556 -0.000 0.000 0.335 176 H C -0.082 175.195 175.328 -0.085 0.000 1.115 176 H CA -0.583 55.336 56.048 -0.215 0.000 1.219 176 H CB 2.453 31.988 29.762 -0.379 0.000 1.471 176 H HN 0.633 nan 8.280 nan 0.000 0.491 177 D N 1.824 122.269 120.400 0.075 0.000 2.323 177 D HA 0.055 4.695 4.640 -0.000 0.000 0.209 177 D C 1.284 177.632 176.300 0.079 0.000 0.973 177 D CA 0.485 54.513 54.000 0.046 0.000 0.874 177 D CB 0.962 41.776 40.800 0.022 0.000 0.930 177 D HN 0.683 nan 8.370 nan 0.000 0.521 178 G N -0.324 108.562 108.800 0.144 0.000 3.166 178 G HA2 0.254 4.213 3.960 -0.000 0.000 0.267 178 G HA3 0.254 4.213 3.960 -0.000 0.000 0.267 178 G C -0.923 174.119 174.900 0.237 0.000 1.256 178 G CA -0.501 44.690 45.100 0.151 0.000 0.859 178 G HN -0.203 nan 8.290 nan 0.000 0.590 179 D N 0.085 120.597 120.400 0.186 0.000 2.368 179 D HA 0.510 5.150 4.640 -0.000 0.000 0.240 179 D C -0.310 176.080 176.300 0.150 0.000 1.169 179 D CA 0.659 54.749 54.000 0.150 0.000 0.906 179 D CB 0.938 41.801 40.800 0.105 0.000 1.187 179 D HN 0.339 nan 8.370 nan 0.000 0.435 180 F N -2.387 117.490 119.950 -0.122 0.000 2.668 180 F HA 0.596 5.122 4.527 -0.001 0.000 0.309 180 F C -0.560 175.119 175.800 -0.202 0.000 1.117 180 F CA -1.092 56.741 58.000 -0.278 0.000 0.951 180 F CB 1.316 39.839 39.000 -0.796 0.000 1.323 180 F HN 0.227 nan 8.300 nan 0.000 0.451 181 T N 0.297 114.831 114.554 -0.033 0.000 2.916 181 T HA 0.880 5.230 4.350 -0.000 0.000 0.292 181 T C -1.248 173.448 174.700 -0.006 0.000 1.055 181 T CA -0.736 61.312 62.100 -0.088 0.000 1.009 181 T CB 2.039 70.859 68.868 -0.080 0.000 1.118 181 T HN 0.770 nan 8.240 nan 0.000 0.497 182 L N 0.625 121.805 121.223 -0.072 0.000 2.277 182 L HA 0.627 4.967 4.340 -0.000 0.000 0.254 182 L C -0.111 176.683 176.870 -0.127 0.000 1.044 182 L CA -1.079 53.727 54.840 -0.057 0.000 0.842 182 L CB 1.035 43.070 42.059 -0.039 0.000 1.422 182 L HN 0.697 nan 8.230 nan 0.000 0.422 183 Q N 0.935 120.678 119.800 -0.095 0.000 2.460 183 Q HA -0.205 4.135 4.340 -0.000 0.000 0.311 183 Q C -0.602 175.358 176.000 -0.067 0.000 1.396 183 Q CA 0.692 56.435 55.803 -0.101 0.000 0.838 183 Q CB -1.288 27.261 28.738 -0.315 0.000 1.140 183 Q HN 0.795 nan 8.270 nan 0.000 0.415 184 E N -2.207 117.977 120.200 -0.027 0.000 2.476 184 E HA -0.267 4.083 4.350 -0.000 0.000 0.251 184 E C 0.882 177.466 176.600 -0.027 0.000 1.130 184 E CA 1.860 58.255 56.400 -0.009 0.000 0.736 184 E CB -1.896 27.816 29.700 0.019 0.000 1.298 184 E HN 1.026 nan 8.360 nan 0.000 0.400 185 G N -0.449 108.317 108.800 -0.056 0.000 2.159 185 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.256 185 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.256 185 G C 0.824 175.665 174.900 -0.098 0.000 0.977 185 G CA 0.782 45.843 45.100 -0.066 0.000 0.652 185 G HN 0.395 nan 8.290 nan 0.000 0.531 186 K N -0.690 119.623 120.400 -0.145 0.000 2.393 186 K HA 0.403 4.723 4.320 -0.000 0.000 0.193 186 K C 0.336 176.747 176.600 -0.315 0.000 1.026 186 K CA 0.455 56.642 56.287 -0.167 0.000 1.064 186 K CB 1.113 33.573 32.500 -0.067 0.000 0.833 186 K HN 0.272 nan 8.250 nan 0.000 0.521 187 V N 2.173 121.849 119.914 -0.396 0.000 2.443 187 V HA 0.314 4.434 4.120 -0.000 0.000 0.293 187 V C -0.717 175.144 176.094 -0.388 0.000 1.021 187 V CA -0.861 61.124 62.300 -0.525 0.000 0.848 187 V CB 1.502 33.027 31.823 -0.496 0.000 0.998 187 V HN 0.122 nan 8.190 nan 0.000 0.424 188 R N 3.517 123.791 120.500 -0.377 0.000 2.435 188 R HA 0.772 5.112 4.340 -0.000 0.000 0.308 188 R C -0.439 175.752 176.300 -0.181 0.000 0.975 188 R CA -0.406 55.572 56.100 -0.204 0.000 0.867 188 R CB 2.207 32.493 30.300 -0.023 0.000 1.171 188 R HN 0.751 nan 8.270 nan 0.000 0.470 189 A N 4.064 126.620 122.820 -0.442 0.000 2.301 189 A HA 0.778 5.098 4.320 -0.000 0.000 0.312 189 A C -0.595 176.827 177.584 -0.270 0.000 1.182 189 A CA -0.510 51.180 52.037 -0.579 0.000 0.826 189 A CB 0.293 18.457 19.000 -1.392 0.000 1.134 189 A HN 0.700 nan 8.150 nan 0.000 0.501 190 F N 0.015 119.861 119.950 -0.173 0.000 2.654 190 F HA 0.648 5.175 4.527 0.000 0.000 0.308 190 F C -1.431 174.461 175.800 0.154 0.000 1.108 190 F CA -1.363 56.624 58.000 -0.021 0.000 0.957 190 F CB 1.067 40.046 39.000 -0.034 0.000 1.309 190 F HN 0.525 nan 8.300 nan 0.000 0.446 191 Y N 2.010 122.430 120.300 0.199 0.000 2.330 191 Y HA 0.700 5.250 4.550 -0.001 0.000 0.336 191 Y C -0.041 176.020 175.900 0.268 0.000 1.036 191 Y CA -0.891 57.300 58.100 0.150 0.000 1.125 191 Y CB 2.013 40.531 38.460 0.098 0.000 1.194 191 Y HN 0.956 nan 8.280 nan 0.000 0.469 192 A N 3.857 126.525 122.820 -0.253 0.000 2.609 192 A HA 0.662 4.982 4.320 -0.000 0.000 0.286 192 A C 0.493 177.825 177.584 -0.420 0.000 1.138 192 A CA 0.291 52.223 52.037 -0.175 0.000 0.960 192 A CB -0.637 18.415 19.000 0.086 0.000 1.208 192 A HN 1.598 nan 8.150 nan 0.000 0.541 193 G N -0.017 108.116 108.800 -1.112 0.000 2.479 193 G HA2 0.132 4.092 3.960 -0.000 0.000 0.686 193 G HA3 0.132 4.092 3.960 -0.000 0.000 0.686 193 G C -3.531 171.118 174.900 -0.418 0.000 1.295 193 G CA -0.410 44.284 45.100 -0.677 0.000 0.922 193 G HN 0.201 nan 8.290 nan 0.000 0.582 194 P HA 0.631 nan 4.420 nan 0.000 0.277 194 P C 0.351 177.552 177.300 -0.165 0.000 1.240 194 P CA 0.897 63.977 63.100 -0.034 0.000 0.798 194 P CB 1.929 33.654 31.700 0.041 0.000 0.979 195 A N 1.439 124.092 122.820 -0.278 0.000 1.729 195 A HA 0.085 4.405 4.320 -0.000 0.000 0.168 195 A C 1.829 179.093 177.584 -0.533 0.000 1.446 195 A CA 0.184 51.801 52.037 -0.701 0.000 2.617 195 A CB -0.974 17.372 19.000 -1.090 0.000 2.901 195 A HN 0.657 nan 8.150 nan 0.000 1.227 196 H N 1.382 120.080 119.070 -0.620 0.000 2.421 196 H HA 0.003 4.559 4.556 -0.000 0.000 0.298 196 H C 0.573 175.865 175.328 -0.059 0.000 1.087 196 H CA 2.422 58.408 56.048 -0.104 0.000 1.330 196 H CB 0.073 29.782 29.762 -0.087 0.000 1.388 196 H HN 0.667 nan 8.280 nan 0.000 0.526 197 T N -3.755 110.617 114.554 -0.303 0.000 2.864 197 T HA 0.305 4.655 4.350 -0.000 0.000 0.289 197 T C -2.298 172.375 174.700 -0.045 0.000 1.082 197 T CA -1.731 60.248 62.100 -0.201 0.000 1.009 197 T CB 2.179 70.873 68.868 -0.290 0.000 1.234 197 T HN -0.199 nan 8.240 nan 0.000 0.526 198 P HA 0.043 nan 4.420 nan 0.000 0.223 198 P C 0.844 178.231 177.300 0.144 0.000 1.151 198 P CA 0.885 64.032 63.100 0.078 0.000 0.787 198 P CB 0.052 31.788 31.700 0.061 0.000 0.788 199 D N -1.918 118.542 120.400 0.100 0.000 2.407 199 D HA 0.067 4.706 4.640 -0.000 0.000 0.208 199 D C 1.016 177.378 176.300 0.104 0.000 1.083 199 D CA -0.035 54.008 54.000 0.072 0.000 0.844 199 D CB -0.672 40.145 40.800 0.028 0.000 0.967 199 D HN -0.080 nan 8.370 nan 0.000 0.506 200 G N 1.840 110.652 108.800 0.020 0.000 2.353 200 G HA2 0.383 4.343 3.960 -0.000 0.000 0.239 200 G HA3 0.383 4.343 3.960 -0.000 0.000 0.239 200 G C 0.503 175.300 174.900 -0.172 0.000 1.295 200 G CA -0.316 44.707 45.100 -0.128 0.000 0.884 200 G HN 0.421 nan 8.290 nan 0.000 0.537 201 I N -0.890 119.542 120.570 -0.230 0.000 2.822 201 I HA 0.766 4.936 4.170 -0.000 0.000 0.312 201 I C -0.795 174.960 176.117 -0.603 0.000 1.011 201 I CA -1.356 59.773 61.300 -0.284 0.000 1.105 201 I CB 1.847 39.785 38.000 -0.105 0.000 1.291 201 I HN 0.233 nan 8.210 nan 0.000 0.474 202 F N 2.352 121.942 119.950 -0.599 0.000 2.399 202 F HA 0.671 5.198 4.527 -0.000 0.000 0.328 202 F C -0.011 175.425 175.800 -0.607 0.000 1.084 202 F CA -0.726 56.855 58.000 -0.698 0.000 1.053 202 F CB 1.934 40.246 39.000 -1.147 0.000 1.209 202 F HN 0.106 nan 8.300 nan 0.000 0.502 203 V N 2.565 122.428 119.914 -0.086 0.000 2.525 203 V HA 0.283 4.402 4.120 -0.000 0.000 0.299 203 V C -1.481 174.596 176.094 -0.029 0.000 1.034 203 V CA -0.935 61.290 62.300 -0.125 0.000 0.863 203 V CB 1.544 33.284 31.823 -0.139 0.000 0.999 203 V HN 0.585 nan 8.190 nan 0.000 0.423 204 Y N 5.437 125.603 120.300 -0.224 0.000 2.393 204 Y HA 0.810 5.360 4.550 -0.001 0.000 0.341 204 Y C -1.094 174.593 175.900 -0.355 0.000 0.988 204 Y CA -1.517 56.531 58.100 -0.086 0.000 1.078 204 Y CB 1.566 40.112 38.460 0.142 0.000 1.203 204 Y HN 0.512 nan 8.280 nan 0.000 0.453 210 D N 1.135 121.512 120.400 -0.039 0.000 2.144 210 D HA -0.044 4.596 4.640 -0.000 0.000 0.199 210 D C 0.609 176.925 176.300 0.027 0.000 0.984 210 D CA 1.396 55.412 54.000 0.026 0.000 0.834 210 D CB 0.281 41.126 40.800 0.075 0.000 0.955 210 D HN 0.504 nan 8.370 nan 0.000 0.465 216 V N 1.531 121.552 119.914 0.177 0.000 2.459 216 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 216 V C -0.557 175.829 176.094 0.487 0.000 1.029 216 V CA -0.788 61.675 62.300 0.272 0.000 0.874 216 V CB 1.915 33.823 31.823 0.141 0.000 0.985 216 V HN 0.321 nan 8.190 nan 0.000 0.438 217 L N 5.356 126.854 121.223 0.458 0.000 2.341 217 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 217 L C -1.243 175.900 176.870 0.455 0.000 1.005 217 L CA -0.302 54.832 54.840 0.490 0.000 0.818 217 L CB 1.461 43.734 42.059 0.357 0.000 1.259 217 L HN 0.643 nan 8.230 nan 0.000 0.418 218 Y N 3.181 123.670 120.300 0.314 0.000 2.377 218 Y HA 0.642 5.192 4.550 -0.001 0.000 0.339 218 Y C 0.622 176.604 175.900 0.137 0.000 1.011 218 Y CA -0.625 57.600 58.100 0.209 0.000 1.093 218 Y CB 2.357 40.958 38.460 0.235 0.000 1.201 218 Y HN 0.637 nan 8.280 nan 0.000 0.455 219 G N 2.654 111.163 108.800 -0.485 0.000 3.596 219 G HA2 0.421 4.380 3.960 -0.000 0.000 0.274 219 G HA3 0.421 4.380 3.960 -0.000 0.000 0.274 219 G C 0.703 175.055 174.900 -0.913 0.000 1.007 219 G CA 0.184 44.931 45.100 -0.589 0.000 0.825 219 G HN 1.343 nan 8.290 nan 0.000 0.508 220 G N 0.280 108.156 108.800 -1.540 0.000 2.634 220 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.309 220 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.309 220 G C 1.355 175.863 174.900 -0.652 0.000 1.265 220 G CA 0.707 45.203 45.100 -1.008 0.000 0.998 220 G HN 0.693 nan 8.290 nan 0.000 0.551 221 C N 0.965 119.955 119.300 -0.517 0.000 2.466 221 C HA 0.212 4.672 4.460 -0.000 0.000 0.283 221 C C 2.894 177.593 174.990 -0.485 0.000 1.472 221 C CA 0.947 59.658 59.018 -0.511 0.000 1.765 221 C CB -1.831 25.422 27.740 -0.812 0.000 1.724 221 C HN 0.443 nan 8.230 nan 0.000 0.560 222 I N 0.107 120.406 120.570 -0.451 0.000 2.353 222 I HA -0.032 4.138 4.170 -0.000 0.000 0.248 222 I C 0.693 176.623 176.117 -0.312 0.000 1.119 222 I CA 1.248 62.346 61.300 -0.337 0.000 1.417 222 I CB -0.070 37.659 38.000 -0.452 0.000 1.078 222 I HN 0.216 nan 8.210 nan 0.000 0.421 223 L N 1.972 123.026 121.223 -0.283 0.000 2.341 223 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 223 L C -0.478 176.303 176.870 -0.149 0.000 1.005 223 L CA -0.467 54.263 54.840 -0.184 0.000 0.818 223 L CB 1.518 43.556 42.059 -0.034 0.000 1.259 223 L HN 0.136 nan 8.230 nan 0.000 0.418 224 K N 1.248 121.607 120.400 -0.069 0.000 2.842 224 K HA 0.305 4.625 4.320 -0.000 0.000 0.293 224 K C -0.566 176.147 176.600 0.187 0.000 1.068 224 K CA -0.859 55.455 56.287 0.046 0.000 0.827 224 K CB 1.397 33.946 32.500 0.081 0.000 1.524 224 K HN 0.364 nan 8.250 nan 0.000 0.368 225 E N 0.481 120.785 120.200 0.174 0.000 2.166 225 E HA 0.083 4.433 4.350 -0.000 0.000 0.192 225 E C -0.114 176.699 176.600 0.356 0.000 0.967 225 E CA 0.610 57.131 56.400 0.202 0.000 0.840 225 E CB 0.404 30.156 29.700 0.086 0.000 0.795 225 E HN 0.257 nan 8.360 nan 0.000 0.470 232 G N 1.571 110.479 108.800 0.179 0.000 2.552 232 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 232 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 232 G C -0.313 174.703 174.900 0.194 0.000 1.234 232 G CA 0.356 45.553 45.100 0.161 0.000 0.944 232 G HN 0.315 nan 8.290 nan 0.000 0.568 233 N N 0.987 119.830 118.700 0.239 0.000 2.420 233 N HA 0.413 5.153 4.740 -0.000 0.000 0.262 233 N C 1.218 176.925 175.510 0.329 0.000 1.144 233 N CA -0.065 53.169 53.050 0.307 0.000 0.952 233 N CB 0.396 39.128 38.487 0.408 0.000 1.081 233 N HN 0.498 nan 8.380 nan 0.000 0.480 234 L N 1.833 123.190 121.223 0.223 0.000 2.693 234 L HA 0.163 4.503 4.340 -0.000 0.000 0.235 234 L C 1.567 178.473 176.870 0.060 0.000 1.127 234 L CA -0.040 54.902 54.840 0.171 0.000 0.914 234 L CB 0.091 42.224 42.059 0.124 0.000 1.193 234 L HN 0.424 nan 8.230 nan 0.000 0.502 235 S N 0.323 116.020 115.700 -0.005 0.000 2.419 235 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 235 S C 1.247 175.461 174.600 -0.642 0.000 1.016 235 S CA 1.454 59.461 58.200 -0.321 0.000 0.974 235 S CB -0.115 62.810 63.200 -0.458 0.000 0.786 235 S HN 0.385 nan 8.310 nan 0.000 0.492 236 F N 0.749 120.622 119.950 -0.129 0.000 2.661 236 F HA 0.492 5.019 4.527 -0.000 0.000 0.306 236 F C 0.888 176.625 175.800 -0.105 0.000 1.094 236 F CA -0.608 57.319 58.000 -0.122 0.000 1.254 236 F CB -0.015 38.907 39.000 -0.129 0.000 1.040 236 F HN 0.009 nan 8.300 nan 0.000 0.562 237 A N 0.097 122.950 122.820 0.055 0.000 2.322 237 A HA 0.318 4.637 4.320 -0.000 0.000 0.269 237 A C -0.303 177.341 177.584 0.100 0.000 1.094 237 A CA -0.303 51.795 52.037 0.103 0.000 0.807 237 A CB 0.215 19.365 19.000 0.249 0.000 1.047 237 A HN 0.085 nan 8.150 nan 0.000 0.487 238 D N 2.545 123.011 120.400 0.110 0.000 2.485 238 D HA 0.297 4.937 4.640 -0.000 0.000 0.221 238 D C 0.993 177.397 176.300 0.173 0.000 1.112 238 D CA -0.273 53.788 54.000 0.101 0.000 0.911 238 D CB 0.832 41.670 40.800 0.063 0.000 1.019 238 D HN 0.086 nan 8.370 nan 0.000 0.516 239 V N 4.357 124.364 119.914 0.156 0.000 2.343 239 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 239 V C 2.387 178.567 176.094 0.144 0.000 1.051 239 V CA 1.546 63.946 62.300 0.167 0.000 1.036 239 V CB -0.247 31.629 31.823 0.089 0.000 0.654 239 V HN 0.489 nan 8.190 nan 0.000 0.451 240 K N 0.172 120.631 120.400 0.098 0.000 2.097 240 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 240 K C 2.219 178.877 176.600 0.097 0.000 1.050 240 K CA 1.321 57.655 56.287 0.078 0.000 0.938 240 K CB -0.315 32.216 32.500 0.051 0.000 0.718 240 K HN 0.469 nan 8.250 nan 0.000 0.442 241 A N 0.353 123.236 122.820 0.104 0.000 2.014 241 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 241 A C 1.830 179.496 177.584 0.136 0.000 1.163 241 A CA 0.682 52.773 52.037 0.090 0.000 0.652 241 A CB -0.583 18.451 19.000 0.056 0.000 0.808 241 A HN 0.334 nan 8.150 nan 0.000 0.449 242 Y N 1.311 121.649 120.300 0.063 0.000 2.069 242 Y HA -0.221 4.329 4.550 -0.000 0.000 0.278 242 Y C -0.261 175.693 175.900 0.091 0.000 1.175 242 Y CA 2.579 60.735 58.100 0.093 0.000 1.134 242 Y CB -0.434 38.108 38.460 0.137 0.000 0.965 242 Y HN 0.327 nan 8.280 nan 0.000 0.498 243 P HA -0.150 nan 4.420 nan 0.000 0.221 243 P C 0.739 178.114 177.300 0.125 0.000 1.150 243 P CA 1.659 64.872 63.100 0.188 0.000 0.800 243 P CB -0.079 31.681 31.700 0.100 0.000 0.787 244 Q N -0.570 119.290 119.800 0.100 0.000 2.119 244 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 244 Q C 2.219 178.243 176.000 0.040 0.000 0.972 244 Q CA 1.811 57.647 55.803 0.055 0.000 0.847 244 Q CB -0.841 27.922 28.738 0.042 0.000 0.903 244 Q HN 0.224 nan 8.270 nan 0.000 0.433 245 T N 1.326 115.910 114.554 0.051 0.000 2.777 245 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 245 T C 1.806 176.541 174.700 0.059 0.000 1.040 245 T CA 0.858 62.974 62.100 0.027 0.000 1.141 245 T CB -0.158 68.704 68.868 -0.010 0.000 0.868 245 T HN 0.182 nan 8.240 nan 0.000 0.444 246 L N 0.775 122.073 121.223 0.126 0.000 2.131 246 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 246 L C 2.818 179.705 176.870 0.028 0.000 1.092 246 L CA 1.082 55.987 54.840 0.109 0.000 0.759 246 L CB -0.516 41.659 42.059 0.193 0.000 0.903 246 L HN 0.200 nan 8.230 nan 0.000 0.435 247 E N 0.238 120.456 120.200 0.029 0.000 2.107 247 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 247 E C 2.293 178.874 176.600 -0.033 0.000 0.982 247 E CA 0.755 57.154 56.400 -0.001 0.000 0.809 247 E CB -0.068 29.637 29.700 0.009 0.000 0.756 247 E HN 0.460 nan 8.360 nan 0.000 0.459 248 R N 0.475 120.954 120.500 -0.035 0.000 2.081 248 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 248 R C 2.498 178.736 176.300 -0.104 0.000 1.131 248 R CA 0.940 57.003 56.100 -0.060 0.000 0.960 248 R CB -0.429 29.839 30.300 -0.053 0.000 0.856 248 R HN 0.087 nan 8.270 nan 0.000 0.436 249 L N 1.677 122.821 121.223 -0.131 0.000 1.989 249 L HA -0.199 4.140 4.340 -0.000 0.000 0.211 249 L C 1.757 178.512 176.870 -0.192 0.000 1.071 249 L CA 1.911 56.613 54.840 -0.229 0.000 0.749 249 L CB -0.280 41.543 42.059 -0.394 0.000 0.890 249 L HN -0.035 nan 8.230 nan 0.000 0.431 250 K N -0.395 119.929 120.400 -0.127 0.000 2.147 250 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 250 K C 1.985 178.524 176.600 -0.102 0.000 1.049 250 K CA 1.184 57.412 56.287 -0.098 0.000 0.936 250 K CB -0.387 32.083 32.500 -0.051 0.000 0.722 250 K HN 0.511 nan 8.250 nan 0.000 0.446 251 A N 1.034 123.796 122.820 -0.097 0.000 2.121 251 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 251 A C 1.928 179.440 177.584 -0.121 0.000 1.154 251 A CA 1.033 53.016 52.037 -0.090 0.000 0.679 251 A CB -0.467 18.490 19.000 -0.073 0.000 0.795 251 A HN 0.209 nan 8.150 nan 0.000 0.458 252 M N -0.866 118.632 119.600 -0.171 0.000 2.460 252 M HA -0.038 4.441 4.480 -0.000 0.000 0.263 252 M C 0.120 176.299 176.300 -0.202 0.000 1.071 252 M CA 0.686 55.852 55.300 -0.223 0.000 1.096 252 M CB -0.044 32.345 32.600 -0.352 0.000 1.408 252 M HN 0.121 nan 8.290 nan 0.000 0.463 253 K N 1.107 121.409 120.400 -0.165 0.000 3.077 253 K HA -0.152 4.167 4.320 -0.000 0.000 0.264 253 K C -0.787 175.722 176.600 -0.153 0.000 1.008 253 K CA 0.610 56.820 56.287 -0.127 0.000 0.740 253 K CB -2.677 29.769 32.500 -0.090 0.000 1.273 253 K HN 0.453 nan 8.250 nan 0.000 0.477 254 L N 1.257 122.336 121.223 -0.239 0.000 2.453 254 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 254 L C -1.462 175.334 176.870 -0.123 0.000 1.182 254 L CA -1.710 52.941 54.840 -0.315 0.000 0.858 254 L CB -0.044 41.590 42.059 -0.708 0.000 1.120 254 L HN -0.116 nan 8.230 nan 0.000 0.474 255 P HA 0.208 nan 4.420 nan 0.000 0.270 255 P C -0.768 176.652 177.300 0.201 0.000 1.242 255 P CA 0.427 63.589 63.100 0.103 0.000 0.768 255 P CB 0.271 32.051 31.700 0.134 0.000 0.820 256 I N 3.925 124.578 120.570 0.138 0.000 2.468 256 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 256 I C 1.010 177.203 176.117 0.127 0.000 1.039 256 I CA -0.491 60.916 61.300 0.178 0.000 1.074 256 I CB 2.282 40.364 38.000 0.136 0.000 1.228 256 I HN 0.203 nan 8.210 nan 0.000 0.436 257 K N 2.294 122.772 120.400 0.129 0.000 2.276 257 K HA 0.209 4.529 4.320 -0.000 0.000 0.198 257 K C 0.033 176.690 176.600 0.094 0.000 1.052 257 K CA 0.741 57.083 56.287 0.091 0.000 0.984 257 K CB 0.504 33.046 32.500 0.070 0.000 0.836 257 K HN 0.487 nan 8.250 nan 0.000 0.490 258 T N 1.071 115.697 114.554 0.120 0.000 2.928 258 T HA 0.347 4.697 4.350 -0.000 0.000 0.296 258 T C -1.111 173.690 174.700 0.169 0.000 1.000 258 T CA -0.614 61.559 62.100 0.120 0.000 0.989 258 T CB 2.415 71.334 68.868 0.085 0.000 1.005 258 T HN -0.278 nan 8.240 nan 0.000 0.442 259 V N 4.679 124.701 119.914 0.179 0.000 2.398 259 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 259 V C -0.322 175.905 176.094 0.223 0.000 1.026 259 V CA -0.943 61.480 62.300 0.206 0.000 0.868 259 V CB 1.489 33.419 31.823 0.178 0.000 0.982 259 V HN 0.723 nan 8.190 nan 0.000 0.443 260 I N 4.493 125.213 120.570 0.250 0.000 2.297 260 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 260 I C 1.027 177.283 176.117 0.232 0.000 1.033 260 I CA 0.136 61.595 61.300 0.265 0.000 1.253 260 I CB 0.904 39.096 38.000 0.321 0.000 1.396 260 I HN 0.702 nan 8.210 nan 0.000 0.476 261 G N 3.930 112.850 108.800 0.200 0.000 2.483 261 G HA2 0.347 4.307 3.960 -0.000 0.000 0.248 261 G HA3 0.347 4.307 3.960 -0.000 0.000 0.248 261 G C 0.928 175.855 174.900 0.045 0.000 1.248 261 G CA -0.245 44.907 45.100 0.088 0.000 0.838 261 G HN 0.809 nan 8.290 nan 0.000 0.566 262 G N -0.056 108.666 108.800 -0.129 0.000 2.712 262 G HA2 0.205 4.164 3.960 -0.000 0.000 0.212 262 G HA3 0.205 4.164 3.960 -0.000 0.000 0.212 262 G C 0.579 175.147 174.900 -0.553 0.000 1.142 262 G CA 0.227 45.154 45.100 -0.288 0.000 0.789 262 G HN 0.609 nan 8.290 nan 0.000 0.535 263 H N -0.741 118.347 119.070 0.030 0.000 2.960 263 H HA 0.276 4.832 4.556 -0.000 0.000 0.338 263 H C -0.192 175.201 175.328 0.107 0.000 1.261 263 H CA -0.369 55.724 56.048 0.076 0.000 1.136 263 H CB 1.555 31.354 29.762 0.061 0.000 1.875 263 H HN 0.056 nan 8.280 nan 0.000 0.550 264 D N -0.368 120.193 120.400 0.268 0.000 3.841 264 D HA -0.212 4.428 4.640 -0.000 0.000 0.276 264 D C 0.094 176.507 176.300 0.188 0.000 2.088 264 D CA 0.631 54.754 54.000 0.205 0.000 1.152 264 D CB -0.746 40.170 40.800 0.193 0.000 0.944 264 D HN 0.378 nan 8.370 nan 0.000 1.144 265 S N 1.466 117.281 115.700 0.192 0.000 2.531 265 S HA 0.234 4.704 4.470 -0.000 0.000 0.279 265 S C -1.173 173.537 174.600 0.184 0.000 1.305 265 S CA -0.952 57.336 58.200 0.147 0.000 1.058 265 S CB 1.178 64.429 63.200 0.084 0.000 0.899 265 S HN 0.195 nan 8.310 nan 0.000 0.493 266 P HA 0.006 nan 4.420 nan 0.000 0.218 266 P C 0.382 177.768 177.300 0.144 0.000 1.152 266 P CA 0.692 63.885 63.100 0.155 0.000 0.826 266 P CB 0.127 31.890 31.700 0.105 0.000 0.790 290 G N 0.077 108.984 108.800 0.178 0.000 2.532 290 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 290 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 290 G C -1.668 173.310 174.900 0.130 0.000 1.349 290 G CA -1.169 44.006 45.100 0.125 0.000 1.038 290 G HN 0.256 nan 8.290 nan 0.000 0.518 291 P HA -0.040 nan 4.420 nan 0.000 0.221 291 P C 1.053 178.404 177.300 0.085 0.000 1.145 291 P CA 0.956 64.110 63.100 0.090 0.000 0.795 291 P CB 0.245 31.985 31.700 0.068 0.000 0.775 292 E N -0.759 119.492 120.200 0.086 0.000 2.409 292 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 292 E C 1.720 178.380 176.600 0.101 0.000 1.024 292 E CA 0.243 56.695 56.400 0.087 0.000 0.861 292 E CB -1.092 28.656 29.700 0.080 0.000 0.788 292 E HN 0.131 nan 8.360 nan 0.000 0.521 293 L N 0.365 121.635 121.223 0.079 0.000 2.127 293 L HA -0.159 4.180 4.340 -0.000 0.000 0.211 293 L C 1.698 178.652 176.870 0.141 0.000 1.089 293 L CA 1.433 56.296 54.840 0.038 0.000 0.757 293 L CB -0.163 41.849 42.059 -0.078 0.000 0.899 293 L HN 0.174 nan 8.230 nan 0.000 0.434 294 I N -0.623 120.023 120.570 0.126 0.000 2.142 294 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 294 I C 2.052 178.259 176.117 0.150 0.000 1.078 294 I CA 1.700 63.086 61.300 0.143 0.000 1.343 294 I CB -0.609 37.448 38.000 0.094 0.000 1.046 294 I HN 0.305 nan 8.210 nan 0.000 0.405 295 D N -0.470 120.000 120.400 0.116 0.000 2.144 295 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 295 D C 1.979 178.333 176.300 0.089 0.000 0.978 295 D CA 1.243 55.296 54.000 0.089 0.000 0.833 295 D CB -0.415 40.427 40.800 0.070 0.000 0.961 295 D HN 0.518 nan 8.370 nan 0.000 0.470 296 H N 0.189 119.279 119.070 0.033 0.000 2.290 296 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 296 H C 2.012 177.336 175.328 -0.007 0.000 1.087 296 H CA 1.423 57.477 56.048 0.010 0.000 1.291 296 H CB -0.329 29.437 29.762 0.007 0.000 1.369 296 H HN 0.170 nan 8.280 nan 0.000 0.492 297 Y N 1.510 121.803 120.300 -0.011 0.000 2.242 297 Y HA -0.144 4.405 4.550 -0.000 0.000 0.291 297 Y C 2.887 178.699 175.900 -0.147 0.000 1.137 297 Y CA 1.835 59.877 58.100 -0.097 0.000 1.181 297 Y CB -0.165 38.305 38.460 0.017 0.000 0.989 297 Y HN 0.364 nan 8.280 nan 0.000 0.527 298 E N -0.114 120.110 120.200 0.039 0.000 2.085 298 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 298 E C 2.240 178.758 176.600 -0.136 0.000 0.994 298 E CA 1.250 57.646 56.400 -0.006 0.000 0.801 298 E CB -0.285 29.448 29.700 0.056 0.000 0.743 298 E HN 0.537 nan 8.360 nan 0.000 0.453 299 A N 0.903 123.624 122.820 -0.164 0.000 1.898 299 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 299 A C 2.208 179.631 177.584 -0.269 0.000 1.181 299 A CA 1.037 52.966 52.037 -0.180 0.000 0.620 299 A CB -0.587 18.321 19.000 -0.153 0.000 0.819 299 A HN 0.304 nan 8.150 nan 0.000 0.442 300 L N -1.176 119.789 121.223 -0.430 0.000 2.017 300 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 300 L C 2.485 179.084 176.870 -0.451 0.000 1.073 300 L CA 1.356 55.906 54.840 -0.483 0.000 0.745 300 L CB -0.444 41.197 42.059 -0.695 0.000 0.894 300 L HN 0.421 nan 8.230 nan 0.000 0.432 301 I N -0.114 120.117 120.570 -0.565 0.000 2.546 301 I HA -0.209 3.961 4.170 -0.000 0.000 0.255 301 I C 2.246 178.237 176.117 -0.211 0.000 1.163 301 I CA 1.455 62.499 61.300 -0.425 0.000 1.457 301 I CB -0.254 37.428 38.000 -0.530 0.000 1.092 301 I HN 0.071 nan 8.210 nan 0.000 0.434 302 K N 0.140 120.437 120.400 -0.172 0.000 2.365 302 K HA 0.066 4.386 4.320 -0.000 0.000 0.199 302 K C 1.710 178.256 176.600 -0.089 0.000 1.045 302 K CA 0.953 57.184 56.287 -0.095 0.000 0.962 302 K CB -0.092 32.365 32.500 -0.071 0.000 0.759 302 K HN 0.381 nan 8.250 nan 0.000 0.469 303 A N 0.821 123.569 122.820 -0.120 0.000 2.308 303 A HA 0.345 4.665 4.320 -0.000 0.000 0.217 303 A C 0.805 178.337 177.584 -0.087 0.000 1.216 303 A CA -0.106 51.874 52.037 -0.095 0.000 0.864 303 A CB 0.151 19.089 19.000 -0.104 0.000 0.902 303 A HN 0.221 nan 8.150 nan 0.000 0.499 304 A N 0.861 123.620 122.820 -0.101 0.000 2.313 304 A HA 0.571 4.891 4.320 -0.000 0.000 0.261 304 A C -2.485 175.073 177.584 -0.043 0.000 1.090 304 A CA -1.304 50.685 52.037 -0.079 0.000 0.807 304 A CB -0.422 18.520 19.000 -0.096 0.000 1.055 304 A HN 0.193 nan 8.150 nan 0.000 0.492 305 P HA 0.187 nan 4.420 nan 0.000 0.266 305 P C -0.434 176.864 177.300 -0.004 0.000 1.195 305 P CA 0.529 63.621 63.100 -0.013 0.000 0.768 305 P CB 0.341 32.037 31.700 -0.007 0.000 0.838 306 Q N -1.454 118.345 119.800 -0.001 0.000 2.385 306 Q HA -0.172 4.167 4.340 -0.000 0.000 0.215 306 Q C 0.333 176.339 176.000 0.010 0.000 0.671 306 Q CA 0.914 56.721 55.803 0.007 0.000 1.335 306 Q CB -2.348 26.398 28.738 0.014 0.000 1.425 306 Q HN 0.706 nan 8.270 nan 0.000 0.781 307 S N 0.000 115.700 115.700 -0.000 0.000 2.498 307 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 307 S CA 0.000 58.200 58.200 0.000 0.000 1.107 307 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517