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 2ofd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYKITVRVYQ TNPNAFFHPV EKTVWKYANG GTWTITDDQH VLTMGGSGTS DATA SEQUENCE GTLRFHADNG ESFTATFGVH NYKRWCDIVT NLAADETGMV INQQYYSQKN DATA SEQUENCE REEARERQLS NYEVKNAKGR NFEIVYTEAE GNDLHANLII G 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.630 174.700 -0.116 0.000 1.109 1 T CA 0.000 62.106 62.100 0.011 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 2 Y N 0.354 120.650 120.300 -0.006 0.000 2.485 2 Y HA 0.782 5.331 4.550 -0.002 0.000 0.345 2 Y C 0.241 176.112 175.900 -0.049 0.000 0.998 2 Y CA -0.810 57.284 58.100 -0.010 0.000 1.059 2 Y CB 2.303 40.764 38.460 0.002 0.000 1.234 2 Y HN 0.833 nan 8.280 nan 0.000 0.461 3 K N 3.740 124.184 120.400 0.074 0.000 2.397 3 K HA 0.643 4.962 4.320 -0.001 0.000 0.253 3 K C -1.816 174.761 176.600 -0.039 0.000 0.932 3 K CA -0.490 55.782 56.287 -0.026 0.000 0.795 3 K CB 1.206 33.666 32.500 -0.067 0.000 1.159 3 K HN 0.719 nan 8.250 nan 0.000 0.424 4 I N 3.152 123.658 120.570 -0.108 0.000 2.410 4 I HA 0.191 4.360 4.170 -0.001 0.000 0.286 4 I C -0.466 175.524 176.117 -0.211 0.000 1.009 4 I CA -0.710 60.517 61.300 -0.122 0.000 1.111 4 I CB 2.125 40.089 38.000 -0.060 0.000 1.262 4 I HN 0.472 nan 8.210 nan 0.000 0.443 5 T N 5.856 120.251 114.554 -0.266 0.000 2.749 5 T HA 0.432 4.782 4.350 -0.001 0.000 0.287 5 T C -0.080 174.551 174.700 -0.115 0.000 0.970 5 T CA -0.406 61.587 62.100 -0.179 0.000 0.980 5 T CB 1.461 70.199 68.868 -0.216 0.000 0.924 5 T HN 0.174 nan 8.240 nan 0.000 0.456 6 V N 5.120 124.992 119.914 -0.069 0.000 2.417 6 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 6 V C 0.218 176.342 176.094 0.050 0.000 1.024 6 V CA -0.925 61.322 62.300 -0.088 0.000 0.861 6 V CB 1.414 33.081 31.823 -0.260 0.000 0.985 6 V HN 0.720 nan 8.190 nan 0.000 0.436 7 R N 3.126 123.673 120.500 0.077 0.000 2.338 7 R HA 0.662 5.002 4.340 -0.001 0.000 0.317 7 R C -1.141 175.193 176.300 0.057 0.000 0.968 7 R CA -0.579 55.549 56.100 0.046 0.000 0.849 7 R CB 2.085 32.435 30.300 0.084 0.000 1.128 7 R HN 0.545 nan 8.270 nan 0.000 0.448 8 V N 4.687 124.583 119.914 -0.030 0.000 2.383 8 V HA 0.236 4.355 4.120 -0.001 0.000 0.275 8 V C -0.848 175.143 176.094 -0.171 0.000 1.036 8 V CA -0.564 61.738 62.300 0.004 0.000 0.889 8 V CB 0.704 32.583 31.823 0.093 0.000 0.985 8 V HN 0.613 nan 8.190 nan 0.000 0.459 9 Y N 3.388 123.691 120.300 0.005 0.000 2.402 9 Y HA 0.417 4.966 4.550 -0.001 0.000 0.332 9 Y C 0.624 176.506 175.900 -0.031 0.000 0.960 9 Y CA -0.503 57.597 58.100 -0.000 0.000 1.228 9 Y CB 1.167 39.623 38.460 -0.008 0.000 1.120 9 Y HN 0.557 nan 8.280 nan 0.000 0.491 10 Q N 1.892 121.748 119.800 0.093 0.000 2.349 10 Q HA 0.160 4.499 4.340 -0.001 0.000 0.254 10 Q C 0.686 176.745 176.000 0.099 0.000 0.980 10 Q CA -0.165 55.681 55.803 0.072 0.000 0.924 10 Q CB 1.132 29.926 28.738 0.092 0.000 1.209 10 Q HN 0.843 nan 8.270 nan 0.000 0.445 11 T N -1.434 113.152 114.554 0.053 0.000 3.040 11 T HA 0.061 4.410 4.350 -0.001 0.000 0.250 11 T C 0.425 175.147 174.700 0.037 0.000 1.058 11 T CA -0.145 61.982 62.100 0.045 0.000 0.988 11 T CB 0.226 69.093 68.868 -0.001 0.000 0.993 11 T HN 0.239 nan 8.240 nan 0.000 0.519 12 N N 2.010 120.740 118.700 0.050 0.000 2.573 12 N HA 0.393 5.133 4.740 -0.001 0.000 0.262 12 N C -2.742 172.828 175.510 0.099 0.000 1.029 12 N CA -2.221 50.859 53.050 0.051 0.000 0.882 12 N CB 2.132 40.628 38.487 0.014 0.000 1.204 12 N HN -0.056 nan 8.380 nan 0.000 0.519 13 P HA 0.043 nan 4.420 nan 0.000 0.252 13 P C 0.447 177.801 177.300 0.090 0.000 1.265 13 P CA 0.358 63.523 63.100 0.109 0.000 0.775 13 P CB -0.103 31.643 31.700 0.077 0.000 1.128 14 N N -0.144 118.602 118.700 0.076 0.000 2.521 14 N HA 0.109 4.849 4.740 -0.001 0.000 0.188 14 N C 0.207 175.756 175.510 0.063 0.000 1.146 14 N CA 0.054 53.139 53.050 0.057 0.000 0.893 14 N CB -0.088 38.422 38.487 0.038 0.000 0.975 14 N HN 0.038 nan 8.380 nan 0.000 0.451 15 A N -0.949 121.934 122.820 0.104 0.000 2.610 15 A HA 0.652 4.971 4.320 -0.001 0.000 0.291 15 A C -2.147 175.562 177.584 0.209 0.000 1.086 15 A CA -0.847 51.236 52.037 0.076 0.000 0.677 15 A CB 0.739 19.728 19.000 -0.017 0.000 1.278 15 A HN 0.138 nan 8.150 nan 0.000 0.414 16 F N 0.882 120.812 119.950 -0.033 0.000 2.539 16 F HA 0.732 5.258 4.527 -0.001 0.000 0.328 16 F C -1.594 174.250 175.800 0.074 0.000 1.148 16 F CA -1.042 57.013 58.000 0.091 0.000 0.940 16 F CB 1.026 40.081 39.000 0.092 0.000 1.194 16 F HN 0.442 nan 8.300 nan 0.000 0.438 17 F N 5.614 125.413 119.950 -0.250 0.000 2.385 17 F HA 0.441 4.967 4.527 -0.001 0.000 0.336 17 F C 0.396 176.113 175.800 -0.138 0.000 1.100 17 F CA -0.275 57.684 58.000 -0.068 0.000 1.116 17 F CB 0.959 40.009 39.000 0.082 0.000 1.166 17 F HN 0.477 nan 8.300 nan 0.000 0.511 18 H N 0.785 119.972 119.070 0.195 0.000 2.895 18 H HA 0.464 5.019 4.556 -0.001 0.000 0.373 18 H C -3.317 172.024 175.328 0.022 0.000 1.174 18 H CA -2.932 53.205 56.048 0.149 0.000 1.144 18 H CB 1.554 31.388 29.762 0.121 0.000 1.793 18 H HN 0.220 nan 8.280 nan 0.000 0.551 19 P HA 0.006 nan 4.420 nan 0.000 0.276 19 P C 0.864 177.910 177.300 -0.422 0.000 1.235 19 P CA -0.211 62.411 63.100 -0.795 0.000 0.772 19 P CB 1.534 32.762 31.700 -0.786 0.000 0.871 20 V N -0.365 119.266 119.914 -0.471 0.000 3.432 20 V HA 0.443 4.562 4.120 -0.001 0.000 0.298 20 V C 0.289 176.232 176.094 -0.251 0.000 1.464 20 V CA 0.207 62.339 62.300 -0.281 0.000 1.046 20 V CB -0.343 31.319 31.823 -0.268 0.000 0.887 20 V HN 0.506 nan 8.190 nan 0.000 0.441 21 E N 0.904 120.902 120.200 -0.337 0.000 2.422 21 E HA 0.501 4.851 4.350 -0.001 0.000 0.289 21 E C -1.786 174.592 176.600 -0.370 0.000 0.985 21 E CA -0.600 55.639 56.400 -0.268 0.000 0.812 21 E CB 1.931 31.514 29.700 -0.195 0.000 1.226 21 E HN 0.499 nan 8.360 nan 0.000 0.419 22 K N 2.287 122.501 120.400 -0.310 0.000 2.578 22 K HA 0.403 4.723 4.320 -0.001 0.000 0.250 22 K C -0.960 175.594 176.600 -0.077 0.000 0.955 22 K CA -0.858 55.164 56.287 -0.443 0.000 0.825 22 K CB 1.956 33.983 32.500 -0.788 0.000 1.151 22 K HN 0.537 nan 8.250 nan 0.000 0.432 23 T N -1.659 112.973 114.554 0.128 0.000 2.932 23 T HA 0.641 4.991 4.350 -0.001 0.000 0.289 23 T C -0.327 174.640 174.700 0.445 0.000 1.039 23 T CA -0.792 61.464 62.100 0.260 0.000 1.024 23 T CB 1.559 70.542 68.868 0.192 0.000 1.090 23 T HN 0.193 nan 8.240 nan 0.000 0.496 24 V N 2.525 122.623 119.914 0.306 0.000 2.483 24 V HA 0.395 4.514 4.120 -0.001 0.000 0.297 24 V C -0.325 175.897 176.094 0.214 0.000 1.027 24 V CA -1.212 61.222 62.300 0.224 0.000 0.855 24 V CB 1.622 33.503 31.823 0.096 0.000 0.995 24 V HN 0.973 nan 8.190 nan 0.000 0.424 25 W N 5.180 126.494 121.300 0.024 0.000 2.126 25 W HA 0.200 4.860 4.660 0.001 0.000 0.346 25 W C 1.103 177.541 176.519 -0.135 0.000 1.279 25 W CA -0.420 56.873 57.345 -0.087 0.000 1.259 25 W CB 1.113 30.488 29.460 -0.142 0.000 1.133 25 W HN 0.816 nan 8.180 nan 0.000 0.592 26 K N 2.463 122.070 120.400 -1.323 0.000 2.426 26 K HA -0.046 4.274 4.320 -0.001 0.000 0.193 26 K C -0.043 176.258 176.600 -0.498 0.000 1.028 26 K CA 0.288 56.062 56.287 -0.855 0.000 1.047 26 K CB -0.192 31.757 32.500 -0.917 0.000 0.821 26 K HN 0.160 nan 8.250 nan 0.000 0.513 27 Y N 1.101 120.997 120.300 -0.674 0.000 2.281 27 Y HA 0.302 4.852 4.550 -0.001 0.000 0.337 27 Y C 1.233 177.053 175.900 -0.134 0.000 1.304 27 Y CA -1.016 56.914 58.100 -0.284 0.000 1.465 27 Y CB 0.265 38.663 38.460 -0.103 0.000 1.350 27 Y HN 0.227 nan 8.280 nan 0.000 0.575 28 A N 1.806 124.679 122.820 0.088 0.000 2.783 28 A HA -0.312 4.007 4.320 -0.001 0.000 0.292 28 A C 0.715 178.311 177.584 0.019 0.000 1.495 28 A CA 0.895 52.958 52.037 0.043 0.000 0.787 28 A CB -2.292 16.748 19.000 0.067 0.000 1.017 28 A HN 0.900 nan 8.150 nan 0.000 0.516 29 N N -3.068 115.628 118.700 -0.006 0.000 2.741 29 N HA -0.159 4.581 4.740 -0.001 0.000 0.250 29 N C 1.541 177.033 175.510 -0.029 0.000 1.115 29 N CA 2.243 55.281 53.050 -0.020 0.000 0.724 29 N CB -1.643 36.840 38.487 -0.007 0.000 1.090 29 N HN 2.579 nan 8.380 nan 0.000 0.558 30 G N -1.084 107.689 108.800 -0.045 0.000 2.596 30 G HA2 0.154 4.113 3.960 -0.001 0.000 0.295 30 G HA3 0.154 4.113 3.960 -0.001 0.000 0.295 30 G C 0.436 175.314 174.900 -0.038 0.000 1.240 30 G CA 0.931 45.997 45.100 -0.058 0.000 0.985 30 G HN 1.489 nan 8.290 nan 0.000 0.555 31 G N -3.967 104.805 108.800 -0.048 0.000 2.336 31 G HA2 0.672 4.631 3.960 -0.001 0.000 0.286 31 G HA3 0.672 4.631 3.960 -0.001 0.000 0.286 31 G C -0.951 173.906 174.900 -0.071 0.000 1.269 31 G CA 0.825 45.884 45.100 -0.069 0.000 0.873 31 G HN 1.765 nan 8.290 nan 0.000 0.494 32 T N 0.014 114.494 114.554 -0.122 0.000 3.041 32 T HA 0.492 4.841 4.350 -0.001 0.000 0.321 32 T C -1.674 172.951 174.700 -0.126 0.000 1.184 32 T CA -0.239 61.824 62.100 -0.061 0.000 1.050 32 T CB 1.394 70.249 68.868 -0.021 0.000 1.159 32 T HN 0.484 nan 8.240 nan 0.000 0.469 33 W N 1.738 123.048 121.300 0.017 0.000 2.417 33 W HA 0.644 5.304 4.660 -0.000 0.000 0.317 33 W C 0.799 177.332 176.519 0.022 0.000 1.121 33 W CA -0.093 57.264 57.345 0.021 0.000 1.208 33 W CB 1.672 31.146 29.460 0.025 0.000 1.253 33 W HN 0.552 nan 8.180 nan 0.000 0.533 34 T N 2.954 117.688 114.554 0.301 0.000 2.804 34 T HA 0.710 5.059 4.350 -0.001 0.000 0.290 34 T C -1.417 173.380 174.700 0.161 0.000 1.099 34 T CA -0.637 61.572 62.100 0.180 0.000 1.011 34 T CB 0.809 69.732 68.868 0.093 0.000 1.291 34 T HN 0.218 nan 8.240 nan 0.000 0.523 35 I N 1.857 122.467 120.570 0.067 0.000 2.466 35 I HA 0.460 4.629 4.170 -0.001 0.000 0.289 35 I C -0.696 175.411 176.117 -0.015 0.000 1.026 35 I CA -0.555 60.736 61.300 -0.015 0.000 1.078 35 I CB 2.419 40.377 38.000 -0.070 0.000 1.249 35 I HN 0.537 nan 8.210 nan 0.000 0.429 36 T N 3.538 118.076 114.554 -0.026 0.000 2.928 36 T HA 0.235 4.584 4.350 -0.001 0.000 0.296 36 T C -0.657 174.029 174.700 -0.024 0.000 1.000 36 T CA -0.495 61.597 62.100 -0.013 0.000 0.989 36 T CB 1.259 70.130 68.868 0.006 0.000 1.005 36 T HN 0.618 nan 8.240 nan 0.000 0.442 37 D N 2.476 122.863 120.400 -0.020 0.000 2.686 37 D HA -0.152 4.487 4.640 -0.001 0.000 0.235 37 D C 0.296 176.572 176.300 -0.041 0.000 1.160 37 D CA 1.121 55.109 54.000 -0.020 0.000 0.645 37 D CB -0.959 39.839 40.800 -0.003 0.000 1.039 37 D HN 0.833 nan 8.370 nan 0.000 0.423 38 D N -1.137 119.222 120.400 -0.068 0.000 3.059 38 D HA -0.215 4.425 4.640 -0.001 0.000 0.220 38 D C -0.060 176.145 176.300 -0.157 0.000 1.169 38 D CA 1.260 55.197 54.000 -0.105 0.000 0.902 38 D CB -0.787 39.975 40.800 -0.062 0.000 1.116 38 D HN 0.616 nan 8.370 nan 0.000 0.417 39 Q N -0.291 119.423 119.800 -0.145 0.000 2.309 39 Q HA 0.408 4.748 4.340 -0.001 0.000 0.264 39 Q C -0.178 175.719 176.000 -0.173 0.000 1.008 39 Q CA -0.689 55.042 55.803 -0.119 0.000 0.853 39 Q CB 1.741 30.470 28.738 -0.016 0.000 1.314 39 Q HN 0.271 nan 8.270 nan 0.000 0.448 40 H N 1.293 120.397 119.070 0.058 0.000 2.723 40 H HA 0.240 4.795 4.556 -0.002 0.000 0.294 40 H C -0.782 174.688 175.328 0.237 0.000 1.079 40 H CA -0.141 55.991 56.048 0.140 0.000 1.411 40 H CB 0.706 30.489 29.762 0.036 0.000 1.439 40 H HN 0.244 nan 8.280 nan 0.000 0.474 41 V N 6.042 126.153 119.914 0.329 0.000 2.357 41 V HA 0.071 4.191 4.120 -0.001 0.000 0.284 41 V C -0.047 176.038 176.094 -0.014 0.000 1.018 41 V CA -0.748 61.618 62.300 0.111 0.000 0.841 41 V CB 1.736 33.580 31.823 0.035 0.000 0.991 41 V HN 0.417 nan 8.190 nan 0.000 0.437 42 L N 5.742 126.744 121.223 -0.369 0.000 2.265 42 L HA 0.650 4.990 4.340 -0.001 0.000 0.289 42 L C 0.223 176.862 176.870 -0.385 0.000 1.033 42 L CA 0.712 55.086 54.840 -0.777 0.000 0.814 42 L CB 1.495 42.744 42.059 -1.351 0.000 1.203 42 L HN 0.678 nan 8.230 nan 0.000 0.423 43 T N 6.572 120.955 114.554 -0.285 0.000 2.794 43 T HA 0.631 4.980 4.350 -0.001 0.000 0.280 43 T C -0.162 174.462 174.700 -0.128 0.000 0.987 43 T CA -0.309 61.703 62.100 -0.146 0.000 0.993 43 T CB 1.022 69.838 68.868 -0.087 0.000 0.939 43 T HN 0.555 nan 8.240 nan 0.000 0.449 44 M N 1.321 120.893 119.600 -0.047 0.000 2.535 44 M HA 0.447 4.926 4.480 -0.001 0.000 0.314 44 M C 1.451 177.779 176.300 0.046 0.000 1.153 44 M CA -0.839 54.457 55.300 -0.008 0.000 0.924 44 M CB 1.986 34.596 32.600 0.016 0.000 1.710 44 M HN 0.765 nan 8.290 nan 0.000 0.451 45 G N 0.785 109.606 108.800 0.034 0.000 2.559 45 G HA2 0.380 4.339 3.960 -0.001 0.000 0.216 45 G HA3 0.380 4.339 3.960 -0.001 0.000 0.216 45 G C 0.454 175.404 174.900 0.084 0.000 1.126 45 G CA 0.697 45.822 45.100 0.042 0.000 0.778 45 G HN 0.917 nan 8.290 nan 0.000 0.543 46 G N -1.379 107.500 108.800 0.132 0.000 2.321 46 G HA2 0.389 4.348 3.960 -0.001 0.000 0.296 46 G HA3 0.389 4.348 3.960 -0.001 0.000 0.296 46 G C -0.967 173.996 174.900 0.106 0.000 1.287 46 G CA 0.186 45.399 45.100 0.190 0.000 0.846 46 G HN 0.453 nan 8.290 nan 0.000 0.508 47 S N -0.913 114.747 115.700 -0.067 0.000 2.565 47 S HA 0.535 5.004 4.470 -0.001 0.000 0.276 47 S C 1.242 175.730 174.600 -0.187 0.000 1.326 47 S CA 1.382 59.350 58.200 -0.386 0.000 1.045 47 S CB 0.645 63.333 63.200 -0.854 0.000 0.918 47 S HN 2.585 nan 8.310 nan 0.000 0.505 48 G N 2.156 110.931 108.800 -0.042 0.000 2.183 48 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.168 48 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.168 48 G C 0.153 175.291 174.900 0.396 0.000 1.008 48 G CA 0.171 45.377 45.100 0.177 0.000 0.677 48 G HN 1.025 nan 8.290 nan 0.000 0.498 49 T N -0.704 114.053 114.554 0.339 0.000 2.626 49 T HA 0.895 5.245 4.350 -0.001 0.000 0.279 49 T C -0.251 174.692 174.700 0.405 0.000 0.983 49 T CA 1.175 63.528 62.100 0.421 0.000 1.059 49 T CB 1.712 70.731 68.868 0.250 0.000 1.396 49 T HN 1.708 nan 8.240 nan 0.000 0.519 50 S N -1.335 114.572 115.700 0.345 0.000 2.643 50 S HA 0.749 5.219 4.470 -0.001 0.000 0.266 50 S C -0.675 174.033 174.600 0.181 0.000 1.130 50 S CA -0.398 57.920 58.200 0.196 0.000 0.817 50 S CB 0.999 64.359 63.200 0.267 0.000 1.107 50 S HN 1.313 nan 8.310 nan 0.000 0.471 51 G N -0.225 108.666 108.800 0.152 0.000 2.696 51 G HA2 0.639 4.598 3.960 -0.001 0.000 0.295 51 G HA3 0.639 4.598 3.960 -0.001 0.000 0.295 51 G C -1.468 173.749 174.900 0.530 0.000 1.398 51 G CA -0.584 44.744 45.100 0.379 0.000 0.920 51 G HN 0.759 nan 8.290 nan 0.000 0.492 52 T N 1.463 116.302 114.554 0.474 0.000 2.807 52 T HA 0.553 4.902 4.350 -0.001 0.000 0.279 52 T C -0.129 174.608 174.700 0.061 0.000 0.993 52 T CA -0.265 61.993 62.100 0.264 0.000 0.970 52 T CB 1.141 70.118 68.868 0.183 0.000 0.950 52 T HN 0.313 nan 8.240 nan 0.000 0.441 53 L N 3.234 124.438 121.223 -0.030 0.000 2.296 53 L HA 0.604 4.944 4.340 -0.001 0.000 0.286 53 L C 0.352 177.043 176.870 -0.298 0.000 1.023 53 L CA -0.852 53.778 54.840 -0.350 0.000 0.812 53 L CB 1.471 43.312 42.059 -0.364 0.000 1.223 53 L HN 0.393 nan 8.230 nan 0.000 0.421 54 R N 2.628 122.850 120.500 -0.462 0.000 2.460 54 R HA 0.629 4.968 4.340 -0.001 0.000 0.303 54 R C -1.559 174.350 176.300 -0.650 0.000 0.968 54 R CA -0.411 55.445 56.100 -0.406 0.000 0.889 54 R CB 1.104 31.253 30.300 -0.251 0.000 1.123 54 R HN 0.322 nan 8.270 nan 0.000 0.455 55 F N 1.770 121.358 119.950 -0.603 0.000 2.546 55 F HA 0.383 4.910 4.527 -0.001 0.000 0.320 55 F C -0.131 175.571 175.800 -0.163 0.000 1.076 55 F CA -0.653 57.072 58.000 -0.458 0.000 0.928 55 F CB 1.876 40.479 39.000 -0.662 0.000 1.189 55 F HN 0.579 nan 8.300 nan 0.000 0.465 56 H N 0.779 119.822 119.070 -0.045 0.000 2.717 56 H HA 0.799 5.354 4.556 -0.001 0.000 0.366 56 H C -1.373 173.878 175.328 -0.129 0.000 1.132 56 H CA -0.634 55.380 56.048 -0.058 0.000 1.180 56 H CB 1.594 31.243 29.762 -0.188 0.000 1.678 56 H HN 0.816 nan 8.280 nan 0.000 0.537 57 A N 2.788 125.212 122.820 -0.660 0.000 2.320 57 A HA 0.267 4.586 4.320 -0.001 0.000 0.334 57 A C 0.459 177.812 177.584 -0.386 0.000 1.147 57 A CA -0.576 51.076 52.037 -0.642 0.000 0.820 57 A CB 0.704 18.954 19.000 -1.249 0.000 1.218 57 A HN 0.932 nan 8.150 nan 0.000 0.482 58 D N 0.789 121.131 120.400 -0.096 0.000 2.265 58 D HA -0.153 4.486 4.640 -0.001 0.000 0.208 58 D C 1.188 177.465 176.300 -0.037 0.000 0.977 58 D CA 1.773 55.785 54.000 0.020 0.000 0.871 58 D CB 0.001 40.842 40.800 0.068 0.000 0.925 58 D HN 0.701 nan 8.370 nan 0.000 0.485 59 N N -0.476 118.149 118.700 -0.125 0.000 2.398 59 N HA 0.032 4.771 4.740 -0.001 0.000 0.188 59 N C 1.366 176.821 175.510 -0.092 0.000 1.122 59 N CA 0.995 53.993 53.050 -0.085 0.000 0.866 59 N CB 0.333 38.774 38.487 -0.076 0.000 0.970 59 N HN 0.156 nan 8.380 nan 0.000 0.462 60 G N -0.568 108.122 108.800 -0.182 0.000 2.213 60 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.226 60 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.226 60 G C -0.340 174.449 174.900 -0.186 0.000 0.992 60 G CA -0.034 44.983 45.100 -0.139 0.000 0.632 60 G HN 0.467 nan 8.290 nan 0.000 0.511 61 E N 1.185 121.268 120.200 -0.195 0.000 2.392 61 E HA 0.490 4.839 4.350 -0.001 0.000 0.264 61 E C 0.467 177.101 176.600 0.056 0.000 1.024 61 E CA 0.788 57.199 56.400 0.018 0.000 0.903 61 E CB 0.840 30.653 29.700 0.188 0.000 0.963 61 E HN 0.674 nan 8.360 nan 0.000 0.432 62 S N 2.040 117.892 115.700 0.253 0.000 2.570 62 S HA 0.752 5.221 4.470 -0.001 0.000 0.270 62 S C -1.054 173.701 174.600 0.258 0.000 1.149 62 S CA -1.044 57.326 58.200 0.283 0.000 0.837 62 S CB 1.099 64.419 63.200 0.201 0.000 1.124 62 S HN 0.505 nan 8.310 nan 0.000 0.465 63 F N -1.461 118.486 119.950 -0.005 0.000 2.713 63 F HA 0.837 5.363 4.527 -0.001 0.000 0.311 63 F C -0.939 174.835 175.800 -0.044 0.000 1.141 63 F CA -0.584 57.307 58.000 -0.182 0.000 0.939 63 F CB 1.079 39.691 39.000 -0.648 0.000 1.325 63 F HN 0.816 nan 8.300 nan 0.000 0.453 64 T N 0.086 114.663 114.554 0.038 0.000 2.855 64 T HA 0.876 5.225 4.350 -0.001 0.000 0.281 64 T C -0.758 174.051 174.700 0.183 0.000 1.007 64 T CA -0.389 61.722 62.100 0.018 0.000 1.009 64 T CB 1.532 70.431 68.868 0.053 0.000 0.983 64 T HN 1.389 nan 8.240 nan 0.000 0.455 65 A N 2.343 125.255 122.820 0.153 0.000 2.319 65 A HA 0.707 5.026 4.320 -0.001 0.000 0.310 65 A C 0.011 177.521 177.584 -0.123 0.000 1.152 65 A CA -0.773 51.295 52.037 0.051 0.000 0.783 65 A CB 0.955 20.104 19.000 0.248 0.000 1.184 65 A HN 0.845 nan 8.150 nan 0.000 0.474 66 T N 2.378 116.688 114.554 -0.407 0.000 2.829 66 T HA 0.695 5.044 4.350 -0.001 0.000 0.280 66 T C -1.074 173.093 174.700 -0.887 0.000 0.999 66 T CA 0.070 61.921 62.100 -0.415 0.000 0.983 66 T CB 0.404 69.043 68.868 -0.381 0.000 0.968 66 T HN 0.357 nan 8.240 nan 0.000 0.446 67 F N 1.033 120.732 119.950 -0.419 0.000 2.556 67 F HA 0.794 5.320 4.527 -0.001 0.000 0.314 67 F C 0.685 176.080 175.800 -0.675 0.000 1.106 67 F CA -0.603 57.113 58.000 -0.473 0.000 0.911 67 F CB 2.424 41.356 39.000 -0.113 0.000 1.190 67 F HN 0.834 nan 8.300 nan 0.000 0.448 68 G N 0.565 108.890 108.800 -0.791 0.000 2.619 68 G HA2 0.623 4.582 3.960 -0.001 0.000 0.305 68 G HA3 0.623 4.582 3.960 -0.001 0.000 0.305 68 G C -2.367 172.370 174.900 -0.273 0.000 1.330 68 G CA -0.780 44.002 45.100 -0.530 0.000 0.789 68 G HN 0.467 nan 8.290 nan 0.000 0.487 69 V N 0.455 120.400 119.914 0.052 0.000 2.531 69 V HA 0.599 4.718 4.120 -0.001 0.000 0.301 69 V C -1.089 175.147 176.094 0.237 0.000 1.034 69 V CA -0.679 61.642 62.300 0.035 0.000 0.865 69 V CB 1.547 33.119 31.823 -0.418 0.000 0.995 69 V HN 0.977 nan 8.190 nan 0.000 0.424 70 H N 4.892 124.053 119.070 0.151 0.000 2.658 70 H HA 0.460 5.015 4.556 -0.001 0.000 0.337 70 H C 0.371 175.673 175.328 -0.044 0.000 1.009 70 H CA -0.430 55.641 56.048 0.039 0.000 1.231 70 H CB 0.802 30.527 29.762 -0.062 0.000 1.508 70 H HN 0.629 nan 8.280 nan 0.000 0.517 71 N N 4.958 123.321 118.700 -0.562 0.000 2.699 71 N HA -0.276 4.463 4.740 -0.001 0.000 0.256 71 N C -0.655 174.811 175.510 -0.073 0.000 0.993 71 N CA 1.557 54.372 53.050 -0.392 0.000 0.759 71 N CB -1.361 36.898 38.487 -0.380 0.000 0.906 71 N HN 0.863 nan 8.380 nan 0.000 0.541 72 Y N -4.329 115.888 120.300 -0.138 0.000 4.798 72 Y HA -0.321 4.227 4.550 -0.002 0.000 0.237 72 Y C 0.467 176.330 175.900 -0.061 0.000 1.017 72 Y CA 1.079 59.121 58.100 -0.097 0.000 2.010 72 Y CB -1.132 37.343 38.460 0.026 0.000 1.582 72 Y HN 0.187 nan 8.280 nan 0.000 0.621 73 K N 1.638 122.056 120.400 0.030 0.000 2.324 73 K HA 0.446 4.765 4.320 -0.001 0.000 0.253 73 K C 0.213 176.826 176.600 0.021 0.000 0.932 73 K CA -0.930 55.380 56.287 0.038 0.000 0.799 73 K CB 1.696 34.231 32.500 0.059 0.000 1.154 73 K HN 0.159 nan 8.250 nan 0.000 0.425 74 R N 3.022 123.478 120.500 -0.073 0.000 2.694 74 R HA 0.246 4.585 4.340 -0.001 0.000 0.268 74 R C -0.345 175.948 176.300 -0.011 0.000 1.061 74 R CA 0.095 56.092 56.100 -0.172 0.000 1.133 74 R CB 0.431 30.366 30.300 -0.609 0.000 1.020 74 R HN 0.733 nan 8.270 nan 0.000 0.475 75 W N 1.220 122.455 121.300 -0.108 0.000 3.062 75 W HA 0.588 5.246 4.660 -0.002 0.000 0.336 75 W C -1.568 174.976 176.519 0.042 0.000 1.224 75 W CA -1.201 56.109 57.345 -0.059 0.000 1.159 75 W CB 0.662 30.060 29.460 -0.103 0.000 1.454 75 W HN 0.916 nan 8.180 nan 0.000 0.569 76 C N 0.605 120.015 119.300 0.184 0.000 3.311 76 C HA 0.808 5.267 4.460 -0.001 0.000 0.325 76 C C -1.441 173.521 174.990 -0.046 0.000 1.352 76 C CA -0.445 58.485 59.018 -0.147 0.000 1.308 76 C CB 1.603 29.304 27.740 -0.065 0.000 1.619 76 C HN 0.834 nan 8.230 nan 0.000 0.469 77 D N -0.423 119.853 120.400 -0.208 0.000 2.663 77 D HA 0.712 5.351 4.640 -0.001 0.000 0.233 77 D C -1.605 174.681 176.300 -0.024 0.000 1.240 77 D CA -0.306 53.599 54.000 -0.159 0.000 0.774 77 D CB 1.637 42.444 40.800 0.013 0.000 1.443 77 D HN 0.765 nan 8.370 nan 0.000 0.441 78 I N 1.816 122.473 120.570 0.145 0.000 2.465 78 I HA 0.514 4.683 4.170 -0.001 0.000 0.291 78 I C -0.677 175.544 176.117 0.173 0.000 1.014 78 I CA -1.007 60.402 61.300 0.182 0.000 1.093 78 I CB 2.113 40.215 38.000 0.169 0.000 1.267 78 I HN 0.128 nan 8.210 nan 0.000 0.431 79 V N 4.307 124.291 119.914 0.117 0.000 2.448 79 V HA 0.560 4.680 4.120 -0.001 0.000 0.295 79 V C 0.255 176.361 176.094 0.020 0.000 1.025 79 V CA -0.480 61.861 62.300 0.068 0.000 0.859 79 V CB 1.719 33.572 31.823 0.050 0.000 0.988 79 V HN 0.900 nan 8.190 nan 0.000 0.431 80 T N 0.517 115.063 114.554 -0.012 0.000 2.870 80 T HA 0.459 4.808 4.350 -0.001 0.000 0.277 80 T C 0.258 174.970 174.700 0.021 0.000 1.000 80 T CA -0.600 61.473 62.100 -0.044 0.000 0.982 80 T CB 1.101 69.912 68.868 -0.096 0.000 1.249 80 T HN 0.606 nan 8.240 nan 0.000 0.589 81 N N 0.281 119.010 118.700 0.049 0.000 2.740 81 N HA -0.125 4.614 4.740 -0.001 0.000 0.248 81 N C -0.592 174.946 175.510 0.047 0.000 1.062 81 N CA 0.310 53.395 53.050 0.058 0.000 0.704 81 N CB -1.793 36.722 38.487 0.047 0.000 0.968 81 N HN 0.678 nan 8.380 nan 0.000 0.547 82 L N 0.155 121.410 121.223 0.053 0.000 2.455 82 L HA 0.329 4.668 4.340 -0.001 0.000 0.272 82 L C 1.423 178.318 176.870 0.041 0.000 1.174 82 L CA -0.155 54.709 54.840 0.040 0.000 0.869 82 L CB 0.433 42.517 42.059 0.042 0.000 1.130 82 L HN 0.255 nan 8.230 nan 0.000 0.474 83 A N 2.955 125.790 122.820 0.025 0.000 2.296 83 A HA 0.501 4.820 4.320 -0.001 0.000 0.264 83 A C 1.243 178.839 177.584 0.020 0.000 1.097 83 A CA 0.328 52.378 52.037 0.022 0.000 0.811 83 A CB 0.534 19.540 19.000 0.011 0.000 1.072 83 A HN 0.922 nan 8.150 nan 0.000 0.495 84 A N 0.176 123.006 122.820 0.017 0.000 2.019 84 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 84 A C 1.339 178.920 177.584 -0.004 0.000 1.164 84 A CA 1.995 54.037 52.037 0.007 0.000 0.644 84 A CB -0.540 18.463 19.000 0.005 0.000 0.805 84 A HN 0.867 nan 8.150 nan 0.000 0.449 85 D N -0.269 120.130 120.400 -0.003 0.000 2.339 85 D HA 0.005 4.644 4.640 -0.001 0.000 0.217 85 D C 0.077 176.371 176.300 -0.010 0.000 1.050 85 D CA 0.125 54.121 54.000 -0.007 0.000 0.856 85 D CB -0.405 40.392 40.800 -0.006 0.000 0.922 85 D HN 0.511 nan 8.370 nan 0.000 0.518 86 E N 1.365 121.560 120.200 -0.008 0.000 2.127 86 E HA 0.143 4.492 4.350 -0.001 0.000 0.262 86 E C 0.118 176.710 176.600 -0.013 0.000 1.144 86 E CA -0.276 56.116 56.400 -0.013 0.000 1.144 86 E CB 0.424 30.117 29.700 -0.012 0.000 1.297 86 E HN 0.304 nan 8.360 nan 0.000 0.469 87 T N -2.457 112.087 114.554 -0.016 0.000 2.754 87 T HA 0.188 4.537 4.350 -0.001 0.000 0.286 87 T C 1.515 176.205 174.700 -0.016 0.000 0.997 87 T CA -0.285 61.800 62.100 -0.024 0.000 0.982 87 T CB 1.461 70.314 68.868 -0.025 0.000 1.027 87 T HN 0.265 nan 8.240 nan 0.000 0.529 88 G N 0.463 109.247 108.800 -0.027 0.000 2.422 88 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 88 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 88 G C 1.544 176.471 174.900 0.045 0.000 1.146 88 G CA 1.157 46.253 45.100 -0.006 0.000 0.769 88 G HN 0.910 nan 8.290 nan 0.000 0.547 89 M N -0.012 119.615 119.600 0.044 0.000 2.229 89 M HA 0.071 4.550 4.480 -0.001 0.000 0.264 89 M C 2.245 178.589 176.300 0.075 0.000 1.063 89 M CA 1.256 56.607 55.300 0.085 0.000 1.114 89 M CB -0.580 32.067 32.600 0.078 0.000 1.387 89 M HN -0.022 nan 8.290 nan 0.000 0.420 90 V N 1.514 121.449 119.914 0.034 0.000 2.261 90 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 90 V C 2.734 178.815 176.094 -0.022 0.000 1.047 90 V CA 1.524 63.828 62.300 0.007 0.000 1.015 90 V CB -0.707 31.110 31.823 -0.009 0.000 0.642 90 V HN 0.475 nan 8.190 nan 0.000 0.446 91 I N 0.715 121.277 120.570 -0.013 0.000 2.179 91 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 91 I C 2.441 178.569 176.117 0.019 0.000 1.088 91 I CA 1.660 62.935 61.300 -0.043 0.000 1.357 91 I CB -1.599 36.415 38.000 0.023 0.000 1.051 91 I HN 0.400 nan 8.210 nan 0.000 0.409 92 N N 1.138 119.931 118.700 0.155 0.000 2.104 92 N HA -0.256 4.483 4.740 -0.001 0.000 0.190 92 N C 1.885 177.447 175.510 0.087 0.000 1.024 92 N CA 1.505 54.718 53.050 0.272 0.000 0.853 92 N CB -0.215 38.434 38.487 0.270 0.000 1.008 92 N HN 0.455 nan 8.380 nan 0.000 0.424 93 Q N 0.092 119.857 119.800 -0.059 0.000 2.167 93 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 93 Q C 1.723 177.547 176.000 -0.293 0.000 0.970 93 Q CA 1.027 56.650 55.803 -0.300 0.000 0.855 93 Q CB 0.029 28.734 28.738 -0.056 0.000 0.911 93 Q HN 0.505 nan 8.270 nan 0.000 0.438 94 Q N -0.838 118.806 119.800 -0.261 0.000 2.364 94 Q HA -0.169 4.170 4.340 -0.001 0.000 0.209 94 Q C 0.974 176.688 176.000 -0.478 0.000 0.977 94 Q CA 0.950 56.545 55.803 -0.347 0.000 0.885 94 Q CB 0.069 28.576 28.738 -0.384 0.000 0.941 94 Q HN 0.502 nan 8.270 nan 0.000 0.464 95 Y N -1.813 118.253 120.300 -0.391 0.000 2.616 95 Y HA -0.124 4.425 4.550 -0.001 0.000 0.296 95 Y C 0.417 175.704 175.900 -1.021 0.000 1.154 95 Y CA 0.654 58.338 58.100 -0.693 0.000 1.325 95 Y CB 0.242 38.260 38.460 -0.737 0.000 1.007 95 Y HN 0.161 nan 8.280 nan 0.000 0.542 96 Y N -3.116 116.980 120.300 -0.340 0.000 2.707 96 Y HA 0.300 4.850 4.550 -0.000 0.000 0.249 96 Y C 1.357 177.168 175.900 -0.148 0.000 1.166 96 Y CA -0.198 57.748 58.100 -0.258 0.000 1.184 96 Y CB 0.634 38.851 38.460 -0.404 0.000 1.240 96 Y HN -0.100 nan 8.280 nan 0.000 0.547 97 S N -1.260 114.380 115.700 -0.100 0.000 3.552 97 S HA 0.043 4.512 4.470 -0.001 0.000 0.251 97 S C 0.096 174.636 174.600 -0.100 0.000 1.119 97 S CA -0.297 57.864 58.200 -0.064 0.000 0.830 97 S CB 0.615 63.775 63.200 -0.067 0.000 0.946 97 S HN 0.308 nan 8.310 nan 0.000 0.470 98 Q N 2.069 121.770 119.800 -0.164 0.000 2.257 98 Q HA 0.370 4.710 4.340 -0.001 0.000 0.255 98 Q C 0.651 176.547 176.000 -0.174 0.000 0.920 98 Q CA -0.261 55.446 55.803 -0.160 0.000 0.927 98 Q CB 1.208 29.832 28.738 -0.191 0.000 1.229 98 Q HN 0.198 nan 8.270 nan 0.000 0.433 99 K N 2.951 123.273 120.400 -0.130 0.000 2.020 99 K HA -0.253 4.067 4.320 -0.001 0.000 0.212 99 K C 1.448 177.963 176.600 -0.141 0.000 1.050 99 K CA 2.280 58.495 56.287 -0.120 0.000 0.929 99 K CB 0.033 32.481 32.500 -0.086 0.000 0.714 99 K HN 0.779 nan 8.250 nan 0.000 0.443 100 N N 0.616 119.234 118.700 -0.137 0.000 2.270 100 N HA -0.168 4.571 4.740 -0.001 0.000 0.181 100 N C 1.515 176.922 175.510 -0.170 0.000 1.016 100 N CA 1.171 54.142 53.050 -0.132 0.000 0.870 100 N CB -0.439 37.987 38.487 -0.101 0.000 0.979 100 N HN 0.203 nan 8.380 nan 0.000 0.431 101 R N 0.750 121.106 120.500 -0.240 0.000 2.075 101 R HA 0.035 4.374 4.340 -0.001 0.000 0.232 101 R C 1.976 178.126 176.300 -0.250 0.000 1.126 101 R CA 1.041 56.947 56.100 -0.323 0.000 0.963 101 R CB -0.289 29.593 30.300 -0.697 0.000 0.858 101 R HN 0.503 nan 8.270 nan 0.000 0.435 102 E N 1.000 121.018 120.200 -0.303 0.000 2.058 102 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 102 E C 1.922 178.305 176.600 -0.362 0.000 0.997 102 E CA 1.310 57.493 56.400 -0.360 0.000 0.801 102 E CB -0.032 29.503 29.700 -0.275 0.000 0.746 102 E HN 0.450 nan 8.360 nan 0.000 0.450 103 E N 0.435 120.483 120.200 -0.254 0.000 2.110 103 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 103 E C 2.052 178.510 176.600 -0.237 0.000 0.988 103 E CA 0.803 57.073 56.400 -0.216 0.000 0.804 103 E CB -0.105 29.509 29.700 -0.143 0.000 0.745 103 E HN 0.225 nan 8.360 nan 0.000 0.458 104 A N 1.688 124.370 122.820 -0.230 0.000 1.883 104 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 104 A C 2.116 179.490 177.584 -0.350 0.000 1.186 104 A CA 1.771 53.674 52.037 -0.224 0.000 0.624 104 A CB -0.528 18.395 19.000 -0.128 0.000 0.822 104 A HN 0.132 nan 8.150 nan 0.000 0.444 105 R N 0.005 120.099 120.500 -0.677 0.000 2.083 105 R HA -0.185 4.155 4.340 -0.001 0.000 0.237 105 R C 1.924 177.687 176.300 -0.894 0.000 1.137 105 R CA 1.946 57.232 56.100 -1.357 0.000 0.951 105 R CB -0.373 28.760 30.300 -1.945 0.000 0.851 105 R HN 0.648 nan 8.270 nan 0.000 0.434 106 E N -0.147 119.645 120.200 -0.680 0.000 2.265 106 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 106 E C 2.053 178.548 176.600 -0.174 0.000 0.996 106 E CA 0.824 56.956 56.400 -0.448 0.000 0.832 106 E CB -0.008 29.507 29.700 -0.308 0.000 0.756 106 E HN 0.332 nan 8.360 nan 0.000 0.491 107 R N 0.526 120.928 120.500 -0.163 0.000 2.237 107 R HA -0.070 4.270 4.340 -0.001 0.000 0.219 107 R C 0.196 176.498 176.300 0.005 0.000 1.080 107 R CA 0.459 56.524 56.100 -0.059 0.000 0.995 107 R CB -0.066 30.201 30.300 -0.055 0.000 0.875 107 R HN 0.201 nan 8.270 nan 0.000 0.462 108 Q N 0.455 120.269 119.800 0.022 0.000 2.439 108 Q HA -0.179 4.160 4.340 -0.001 0.000 0.325 108 Q C -1.072 174.988 176.000 0.099 0.000 1.372 108 Q CA 0.221 56.093 55.803 0.114 0.000 0.909 108 Q CB -1.502 27.301 28.738 0.109 0.000 1.167 108 Q HN 0.372 nan 8.270 nan 0.000 0.418 109 L N 0.400 121.697 121.223 0.124 0.000 2.367 109 L HA 0.100 4.439 4.340 -0.001 0.000 0.275 109 L C 1.588 178.542 176.870 0.139 0.000 1.129 109 L CA 0.519 55.435 54.840 0.127 0.000 0.839 109 L CB 0.918 43.066 42.059 0.150 0.000 1.133 109 L HN 0.386 nan 8.230 nan 0.000 0.453 110 S N 1.381 117.156 115.700 0.125 0.000 2.558 110 S HA 0.045 4.514 4.470 -0.001 0.000 0.217 110 S C 0.244 175.049 174.600 0.342 0.000 0.975 110 S CA -0.037 58.270 58.200 0.178 0.000 0.912 110 S CB -0.458 62.803 63.200 0.101 0.000 0.776 110 S HN 0.882 nan 8.310 nan 0.000 0.526 111 N N -1.205 117.648 118.700 0.255 0.000 2.504 111 N HA 0.523 5.262 4.740 -0.001 0.000 0.268 111 N C -1.724 173.937 175.510 0.251 0.000 1.184 111 N CA -0.990 52.199 53.050 0.233 0.000 0.875 111 N CB 0.929 39.509 38.487 0.155 0.000 1.630 111 N HN 0.159 nan 8.380 nan 0.000 0.486 112 Y N 0.215 120.553 120.300 0.064 0.000 2.519 112 Y HA 0.438 4.988 4.550 -0.001 0.000 0.336 112 Y C -1.806 174.103 175.900 0.015 0.000 1.089 112 Y CA -0.562 57.562 58.100 0.039 0.000 1.025 112 Y CB 1.758 40.243 38.460 0.043 0.000 1.318 112 Y HN 0.812 nan 8.280 nan 0.000 0.452 113 E N 4.438 124.186 120.200 -0.753 0.000 2.367 113 E HA 0.753 5.103 4.350 -0.001 0.000 0.273 113 E C -2.156 173.972 176.600 -0.787 0.000 0.903 113 E CA -1.199 54.834 56.400 -0.612 0.000 0.764 113 E CB 2.987 32.514 29.700 -0.289 0.000 1.252 113 E HN 0.540 nan 8.360 nan 0.000 0.446 114 V N 0.860 120.531 119.914 -0.405 0.000 3.147 114 V HA 0.442 4.561 4.120 -0.001 0.000 0.299 114 V C -1.764 174.323 176.094 -0.010 0.000 1.302 114 V CA -0.734 61.442 62.300 -0.207 0.000 1.015 114 V CB 2.359 34.117 31.823 -0.108 0.000 1.086 114 V HN 0.736 nan 8.190 nan 0.000 0.437 115 K N 3.273 123.681 120.400 0.013 0.000 2.156 115 K HA 0.519 4.838 4.320 -0.001 0.000 0.254 115 K C -0.534 176.142 176.600 0.126 0.000 0.950 115 K CA -0.733 55.593 56.287 0.065 0.000 0.849 115 K CB 1.481 33.978 32.500 -0.004 0.000 1.100 115 K HN 0.873 nan 8.250 nan 0.000 0.434 116 N N 0.404 119.232 118.700 0.214 0.000 2.405 116 N HA 0.120 4.859 4.740 -0.001 0.000 0.269 116 N C 0.636 176.209 175.510 0.106 0.000 1.249 116 N CA -0.235 52.921 53.050 0.177 0.000 0.974 116 N CB 0.237 38.886 38.487 0.271 0.000 1.204 116 N HN 0.497 nan 8.380 nan 0.000 0.565 117 A N -0.344 122.529 122.820 0.088 0.000 2.019 117 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 117 A C 1.672 179.288 177.584 0.054 0.000 1.164 117 A CA 1.259 53.332 52.037 0.060 0.000 0.644 117 A CB -0.648 18.383 19.000 0.052 0.000 0.805 117 A HN 0.746 nan 8.150 nan 0.000 0.449 118 K N -1.660 118.783 120.400 0.072 0.000 2.459 118 K HA 0.232 4.551 4.320 -0.001 0.000 0.193 118 K C 1.060 177.681 176.600 0.035 0.000 1.030 118 K CA 0.502 56.822 56.287 0.055 0.000 1.026 118 K CB 0.030 32.574 32.500 0.072 0.000 0.809 118 K HN 0.638 nan 8.250 nan 0.000 0.504 119 G N 1.898 110.718 108.800 0.033 0.000 2.157 119 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.239 119 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.239 119 G C -0.083 174.787 174.900 -0.050 0.000 0.982 119 G CA -0.183 44.915 45.100 -0.004 0.000 0.650 119 G HN 0.306 nan 8.290 nan 0.000 0.527 120 R N 0.415 120.881 120.500 -0.058 0.000 2.438 120 R HA 0.413 4.752 4.340 -0.001 0.000 0.287 120 R C 0.104 176.149 176.300 -0.425 0.000 1.077 120 R CA -0.270 55.679 56.100 -0.252 0.000 1.034 120 R CB 0.206 30.336 30.300 -0.284 0.000 0.993 120 R HN 0.235 nan 8.270 nan 0.000 0.459 121 N N 2.403 120.781 118.700 -0.537 0.000 2.487 121 N HA 0.299 5.038 4.740 -0.001 0.000 0.292 121 N C -1.731 173.261 175.510 -0.863 0.000 1.108 121 N CA -0.135 52.626 53.050 -0.482 0.000 0.956 121 N CB 0.662 38.974 38.487 -0.290 0.000 1.176 121 N HN 0.304 nan 8.380 nan 0.000 0.484 122 F N 0.255 120.005 119.950 -0.335 0.000 2.561 122 F HA 0.401 4.927 4.527 -0.001 0.000 0.313 122 F C 0.153 175.764 175.800 -0.315 0.000 1.126 122 F CA -0.783 56.954 58.000 -0.438 0.000 0.918 122 F CB 1.904 40.504 39.000 -0.667 0.000 1.199 122 F HN 0.360 nan 8.300 nan 0.000 0.444 123 E N 3.274 123.415 120.200 -0.099 0.000 2.340 123 E HA 0.685 5.034 4.350 -0.001 0.000 0.273 123 E C -1.701 174.894 176.600 -0.007 0.000 0.891 123 E CA -0.646 55.711 56.400 -0.072 0.000 0.757 123 E CB 2.239 31.884 29.700 -0.093 0.000 1.231 123 E HN 0.641 nan 8.360 nan 0.000 0.439 124 I N 3.420 124.013 120.570 0.038 0.000 2.433 124 I HA 0.384 4.554 4.170 -0.001 0.000 0.292 124 I C -0.983 175.186 176.117 0.086 0.000 1.001 124 I CA -0.994 60.347 61.300 0.069 0.000 1.119 124 I CB 1.907 39.928 38.000 0.035 0.000 1.289 124 I HN 0.246 nan 8.210 nan 0.000 0.438 125 V N 6.102 126.055 119.914 0.065 0.000 2.525 125 V HA 0.299 4.418 4.120 -0.001 0.000 0.299 125 V C -0.993 175.158 176.094 0.095 0.000 1.034 125 V CA -0.813 61.549 62.300 0.104 0.000 0.863 125 V CB 1.451 33.311 31.823 0.062 0.000 0.999 125 V HN 0.403 nan 8.190 nan 0.000 0.423 126 Y N 2.973 123.356 120.300 0.137 0.000 2.486 126 Y HA 0.253 4.802 4.550 -0.001 0.000 0.348 126 Y C 1.886 177.859 175.900 0.120 0.000 1.000 126 Y CA 0.271 58.459 58.100 0.147 0.000 1.253 126 Y CB 1.422 39.968 38.460 0.143 0.000 1.140 126 Y HN 0.842 nan 8.280 nan 0.000 0.526 127 T N -1.524 113.170 114.554 0.233 0.000 3.054 127 T HA 0.090 4.439 4.350 -0.001 0.000 0.259 127 T C 0.301 175.101 174.700 0.166 0.000 1.092 127 T CA 0.271 62.466 62.100 0.159 0.000 1.121 127 T CB 0.059 68.990 68.868 0.104 0.000 0.912 127 T HN 0.545 nan 8.240 nan 0.000 0.489 128 E N 0.748 121.101 120.200 0.255 0.000 2.207 128 E HA 0.599 4.948 4.350 -0.001 0.000 0.250 128 E C -0.263 176.513 176.600 0.293 0.000 0.890 128 E CA -0.510 56.038 56.400 0.247 0.000 0.749 128 E CB 1.646 31.525 29.700 0.298 0.000 1.193 128 E HN 0.360 nan 8.360 nan 0.000 0.423 129 A N 3.349 126.290 122.820 0.202 0.000 2.430 129 A HA 0.118 4.437 4.320 -0.001 0.000 0.243 129 A C 0.288 177.905 177.584 0.054 0.000 1.254 129 A CA 0.075 52.185 52.037 0.123 0.000 0.914 129 A CB 0.456 19.524 19.000 0.113 0.000 0.998 129 A HN 0.349 nan 8.150 nan 0.000 0.515 130 E N -0.924 119.334 120.200 0.096 0.000 2.367 130 E HA 0.551 4.900 4.350 -0.001 0.000 0.273 130 E C 0.267 176.937 176.600 0.116 0.000 0.903 130 E CA 0.185 56.639 56.400 0.091 0.000 0.764 130 E CB 1.561 31.305 29.700 0.072 0.000 1.252 130 E HN 0.813 nan 8.360 nan 0.000 0.446 131 G N 2.022 110.902 108.800 0.134 0.000 2.660 131 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.215 131 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.215 131 G C 0.156 175.146 174.900 0.151 0.000 1.345 131 G CA 0.047 45.217 45.100 0.117 0.000 0.877 131 G HN 0.479 nan 8.290 nan 0.000 0.549 132 N N 0.281 118.961 118.700 -0.033 0.000 2.373 132 N HA 0.235 4.974 4.740 -0.001 0.000 0.181 132 N C 0.224 175.699 175.510 -0.057 0.000 1.082 132 N CA 0.977 53.871 53.050 -0.260 0.000 0.885 132 N CB 0.436 38.601 38.487 -0.536 0.000 0.977 132 N HN 0.582 nan 8.380 nan 0.000 0.462 133 D N 0.548 120.964 120.400 0.027 0.000 2.479 133 D HA 0.255 4.895 4.640 -0.001 0.000 0.247 133 D C -1.037 175.330 176.300 0.112 0.000 1.119 133 D CA -0.316 53.712 54.000 0.046 0.000 0.922 133 D CB 0.134 40.979 40.800 0.075 0.000 1.014 133 D HN -0.021 nan 8.370 nan 0.000 0.510 134 L N 3.013 124.274 121.223 0.063 0.000 2.343 134 L HA 0.521 4.860 4.340 -0.001 0.000 0.275 134 L C 0.222 177.079 176.870 -0.021 0.000 1.056 134 L CA -0.803 54.140 54.840 0.173 0.000 0.804 134 L CB 1.565 43.786 42.059 0.271 0.000 1.203 134 L HN 0.318 nan 8.230 nan 0.000 0.440 135 H N 1.663 120.866 119.070 0.222 0.000 2.667 135 H HA 0.716 5.271 4.556 -0.001 0.000 0.353 135 H C -0.986 174.379 175.328 0.062 0.000 1.072 135 H CA -0.714 55.402 56.048 0.113 0.000 1.214 135 H CB 2.257 32.075 29.762 0.093 0.000 1.600 135 H HN 0.704 nan 8.280 nan 0.000 0.527 136 A N 3.274 126.087 122.820 -0.012 0.000 2.414 136 A HA 0.402 4.721 4.320 -0.001 0.000 0.306 136 A C -0.662 176.927 177.584 0.009 0.000 1.054 136 A CA -0.975 50.958 52.037 -0.173 0.000 0.724 136 A CB 1.305 19.932 19.000 -0.621 0.000 1.267 136 A HN 0.643 nan 8.150 nan 0.000 0.418 137 N N 0.879 119.622 118.700 0.070 0.000 2.438 137 N HA 0.468 5.207 4.740 -0.001 0.000 0.282 137 N C -1.188 174.424 175.510 0.170 0.000 1.037 137 N CA -0.316 52.840 53.050 0.178 0.000 0.942 137 N CB 1.804 40.363 38.487 0.120 0.000 1.136 137 N HN 0.571 nan 8.380 nan 0.000 0.481 138 L N 3.631 124.990 121.223 0.227 0.000 2.280 138 L HA 0.565 4.904 4.340 -0.001 0.000 0.287 138 L C -0.973 175.974 176.870 0.128 0.000 1.023 138 L CA -0.285 54.664 54.840 0.182 0.000 0.819 138 L CB 0.335 42.531 42.059 0.229 0.000 1.212 138 L HN 0.436 nan 8.230 nan 0.000 0.420 139 I N 6.619 127.208 120.570 0.032 0.000 2.355 139 I HA 0.374 4.544 4.170 -0.001 0.000 0.288 139 I C -0.441 175.582 176.117 -0.156 0.000 0.999 139 I CA -0.392 60.895 61.300 -0.021 0.000 1.163 139 I CB 1.302 39.262 38.000 -0.067 0.000 1.316 139 I HN 0.486 nan 8.210 nan 0.000 0.454 140 I N 5.518 125.974 120.570 -0.190 0.000 2.315 140 I HA 0.373 4.542 4.170 -0.001 0.000 0.291 140 I C 1.074 176.977 176.117 -0.357 0.000 1.006 140 I CA -0.194 60.872 61.300 -0.390 0.000 1.265 140 I CB 1.303 39.067 38.000 -0.394 0.000 1.387 140 I HN 0.640 nan 8.210 nan 0.000 0.475 141 G N 0.000 108.477 108.800 -0.539 0.000 5.446 141 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 141 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 141 G CA 0.000 44.874 45.100 -0.377 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925