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 3pyu_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.663 176.600 0.105 0.000 0.988 11 K CA 0.000 56.372 56.287 0.141 0.000 0.838 11 K CB 0.000 32.539 32.500 0.065 0.000 1.064 12 R N 2.393 122.942 120.500 0.082 0.000 2.734 12 R HA 0.057 4.397 4.340 0.000 0.000 0.266 12 R C -0.715 175.636 176.300 0.086 0.000 1.044 12 R CA 0.415 56.545 56.100 0.051 0.000 1.128 12 R CB 0.517 30.842 30.300 0.042 0.000 1.010 12 R HN -0.003 nan 8.270 nan 0.000 0.461 13 Q N 1.610 121.435 119.800 0.042 0.000 2.259 13 Q HA 0.381 4.721 4.340 0.000 0.000 0.249 13 Q C -1.035 174.999 176.000 0.057 0.000 0.914 13 Q CA -0.373 55.468 55.803 0.063 0.000 0.904 13 Q CB 2.052 30.797 28.738 0.013 0.000 1.213 13 Q HN 0.481 nan 8.270 nan 0.000 0.428 14 V N -1.373 118.582 119.914 0.069 0.000 2.932 14 V HA 0.740 4.860 4.120 0.000 0.000 0.307 14 V C 0.195 176.313 176.094 0.040 0.000 1.147 14 V CA -0.578 61.749 62.300 0.046 0.000 0.951 14 V CB 1.474 33.323 31.823 0.044 0.000 1.031 14 V HN 0.778 nan 8.190 nan 0.000 0.426 15 A N 1.819 124.655 122.820 0.027 0.000 1.929 15 A HA 0.136 4.456 4.320 0.000 0.000 0.216 15 A C 1.459 179.053 177.584 0.016 0.000 1.176 15 A CA 1.620 53.670 52.037 0.020 0.000 0.628 15 A CB -0.243 18.765 19.000 0.014 0.000 0.816 15 A HN 1.015 nan 8.150 nan 0.000 0.444 16 S N -1.145 114.564 115.700 0.015 0.000 2.525 16 S HA 0.578 5.048 4.470 0.000 0.000 0.278 16 S C 0.170 174.776 174.600 0.010 0.000 1.234 16 S CA 0.086 58.291 58.200 0.008 0.000 1.058 16 S CB 0.934 64.138 63.200 0.007 0.000 0.983 16 S HN 0.879 nan 8.310 nan 0.000 0.495 17 G N 2.621 111.421 108.800 -0.001 0.000 2.706 17 G HA2 0.673 4.633 3.960 0.000 0.000 0.307 17 G HA3 0.673 4.633 3.960 0.000 0.000 0.307 17 G C -1.630 173.251 174.900 -0.030 0.000 1.307 17 G CA -0.793 44.305 45.100 -0.003 0.000 0.790 17 G HN 0.738 nan 8.290 nan 0.000 0.503 18 R N -1.152 119.322 120.500 -0.043 0.000 2.566 18 R HA 0.658 4.998 4.340 0.000 0.000 0.271 18 R C -1.363 174.861 176.300 -0.127 0.000 1.071 18 R CA -0.316 55.713 56.100 -0.119 0.000 0.915 18 R CB 1.962 32.180 30.300 -0.137 0.000 1.228 18 R HN 1.076 nan 8.270 nan 0.000 0.449 19 A N 3.906 126.607 122.820 -0.198 0.000 2.319 19 A HA 0.527 4.847 4.320 0.000 0.000 0.310 19 A C -1.728 175.749 177.584 -0.178 0.000 1.152 19 A CA -0.416 51.552 52.037 -0.115 0.000 0.783 19 A CB 0.605 19.571 19.000 -0.056 0.000 1.184 19 A HN 0.685 nan 8.150 nan 0.000 0.474 20 Y N 1.993 122.309 120.300 0.027 0.000 2.331 20 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 20 Y C -0.267 175.662 175.900 0.048 0.000 0.992 20 Y CA -0.403 57.717 58.100 0.034 0.000 1.121 20 Y CB 1.702 40.185 38.460 0.039 0.000 1.184 20 Y HN 0.532 nan 8.280 nan 0.000 0.469 21 I N 3.359 124.054 120.570 0.208 0.000 2.339 21 I HA 0.167 4.337 4.170 0.000 0.000 0.290 21 I C -0.588 175.605 176.117 0.127 0.000 0.994 21 I CA -0.610 60.771 61.300 0.134 0.000 1.191 21 I CB 0.934 38.969 38.000 0.059 0.000 1.343 21 I HN 0.520 nan 8.210 nan 0.000 0.458 22 H N 5.389 124.487 119.070 0.047 0.000 2.685 22 H HA 0.678 5.234 4.556 -0.000 0.000 0.286 22 H C -0.209 175.109 175.328 -0.017 0.000 1.102 22 H CA -0.452 55.602 56.048 0.009 0.000 1.254 22 H CB 0.929 30.690 29.762 -0.002 0.000 1.397 22 H HN 0.702 nan 8.280 nan 0.000 0.473 23 A N 4.540 127.232 122.820 -0.212 0.000 3.016 23 A HA 0.279 4.599 4.320 0.000 0.000 0.303 23 A C 0.503 177.938 177.584 -0.249 0.000 1.507 23 A CA -0.292 51.644 52.037 -0.167 0.000 1.196 23 A CB -0.336 18.562 19.000 -0.168 0.000 1.169 23 A HN 0.625 nan 8.150 nan 0.000 0.544 24 S N 0.475 116.109 115.700 -0.111 0.000 2.641 24 S HA 0.378 4.848 4.470 0.000 0.000 0.261 24 S C 0.881 175.358 174.600 -0.205 0.000 1.257 24 S CA -0.026 58.103 58.200 -0.117 0.000 0.983 24 S CB 0.229 63.482 63.200 0.089 0.000 0.990 24 S HN 0.553 nan 8.310 nan 0.000 0.572 25 Y N 0.554 120.870 120.300 0.026 0.000 2.397 25 Y HA 0.191 4.741 4.550 -0.000 0.000 0.292 25 Y C 1.839 177.760 175.900 0.035 0.000 1.115 25 Y CA 0.681 58.792 58.100 0.019 0.000 1.208 25 Y CB -0.104 38.360 38.460 0.008 0.000 1.046 25 Y HN 0.619 nan 8.280 nan 0.000 0.552 26 N N -0.131 118.687 118.700 0.197 0.000 2.230 26 N HA 0.069 4.809 4.740 0.000 0.000 0.202 26 N C -0.786 174.789 175.510 0.108 0.000 1.119 26 N CA 0.018 53.151 53.050 0.138 0.000 0.851 26 N CB 0.419 38.984 38.487 0.129 0.000 0.990 26 N HN 0.078 nan 8.380 nan 0.000 0.497 27 N N -0.630 118.131 118.700 0.102 0.000 6.319 27 N HA -0.041 4.699 4.740 0.000 0.000 0.120 27 N C -2.019 173.547 175.510 0.093 0.000 0.961 27 N CA -0.092 53.017 53.050 0.097 0.000 1.228 27 N CB 0.245 38.793 38.487 0.102 0.000 1.394 27 N HN -0.179 nan 8.380 nan 0.000 1.112 28 T N 3.766 118.371 114.554 0.084 0.000 2.902 28 T HA 0.817 5.167 4.350 0.000 0.000 0.283 28 T C -0.065 174.699 174.700 0.106 0.000 1.009 28 T CA -0.522 61.629 62.100 0.085 0.000 1.051 28 T CB 0.474 69.368 68.868 0.042 0.000 0.999 28 T HN 0.519 nan 8.240 nan 0.000 0.474 29 I N 0.437 121.090 120.570 0.138 0.000 2.913 29 I HA 0.854 5.024 4.170 0.000 0.000 0.302 29 I C -1.563 174.651 176.117 0.162 0.000 1.246 29 I CA -1.330 60.057 61.300 0.146 0.000 1.010 29 I CB 2.243 40.325 38.000 0.136 0.000 1.259 29 I HN 0.472 nan 8.210 nan 0.000 0.434 30 V N 1.172 121.185 119.914 0.165 0.000 2.760 30 V HA 0.760 4.880 4.120 0.000 0.000 0.309 30 V C -0.488 175.729 176.094 0.205 0.000 1.077 30 V CA -0.372 62.027 62.300 0.165 0.000 0.910 30 V CB 1.243 33.133 31.823 0.112 0.000 1.008 30 V HN 0.937 nan 8.190 nan 0.000 0.424 31 T N 4.818 119.499 114.554 0.212 0.000 2.848 31 T HA 0.727 5.077 4.350 0.000 0.000 0.285 31 T C -0.722 174.096 174.700 0.197 0.000 0.995 31 T CA -0.508 61.729 62.100 0.227 0.000 0.970 31 T CB 0.852 69.819 68.868 0.165 0.000 0.976 31 T HN 0.717 nan 8.240 nan 0.000 0.441 32 I N 4.440 125.091 120.570 0.135 0.000 2.339 32 I HA 0.470 4.640 4.170 0.000 0.000 0.290 32 I C 0.524 176.681 176.117 0.067 0.000 0.994 32 I CA -0.880 60.465 61.300 0.075 0.000 1.191 32 I CB 1.628 39.636 38.000 0.013 0.000 1.343 32 I HN 0.598 nan 8.210 nan 0.000 0.458 33 T N 2.109 116.714 114.554 0.085 0.000 2.930 33 T HA 0.408 4.758 4.350 0.000 0.000 0.290 33 T C -0.482 174.250 174.700 0.054 0.000 1.052 33 T CA -0.698 61.453 62.100 0.085 0.000 1.017 33 T CB 2.062 71.023 68.868 0.154 0.000 1.137 33 T HN 0.747 nan 8.240 nan 0.000 0.511 34 D N 1.983 122.414 120.400 0.052 0.000 2.414 34 D HA 0.337 4.977 4.640 0.000 0.000 0.251 34 D C -1.568 174.757 176.300 0.042 0.000 1.252 34 D CA -1.229 52.797 54.000 0.043 0.000 0.999 34 D CB 0.033 40.862 40.800 0.048 0.000 1.093 34 D HN 0.236 nan 8.370 nan 0.000 0.515 35 P HA -0.161 nan 4.420 nan 0.000 0.216 35 P C 0.560 177.881 177.300 0.036 0.000 1.153 35 P CA 1.328 64.444 63.100 0.026 0.000 0.858 35 P CB -0.013 31.700 31.700 0.021 0.000 0.789 36 D N -1.552 118.871 120.400 0.039 0.000 2.097 36 D HA -0.041 4.599 4.640 0.000 0.000 0.195 36 D C 1.611 177.945 176.300 0.057 0.000 0.989 36 D CA 2.012 56.036 54.000 0.040 0.000 0.827 36 D CB -0.560 40.260 40.800 0.034 0.000 0.966 36 D HN 0.293 nan 8.370 nan 0.000 0.456 37 G N 0.227 109.069 108.800 0.070 0.000 2.215 37 G HA2 -0.156 3.804 3.960 0.000 0.000 0.187 37 G HA3 -0.156 3.804 3.960 0.000 0.000 0.187 37 G C -0.745 174.200 174.900 0.075 0.000 1.039 37 G CA -0.624 44.538 45.100 0.104 0.000 0.771 37 G HN 0.238 nan 8.290 nan 0.000 0.507 38 N N 2.121 120.856 118.700 0.059 0.000 2.621 38 N HA 0.539 5.279 4.740 0.000 0.000 0.237 38 N C -2.803 172.736 175.510 0.048 0.000 0.997 38 N CA -1.502 51.573 53.050 0.042 0.000 0.918 38 N CB 1.674 40.182 38.487 0.034 0.000 1.122 38 N HN -0.028 nan 8.380 nan 0.000 0.510 39 P HA -0.157 nan 4.420 nan 0.000 0.261 39 P C 0.367 177.691 177.300 0.040 0.000 1.140 39 P CA 0.483 63.619 63.100 0.059 0.000 0.757 39 P CB 0.433 32.164 31.700 0.052 0.000 0.735 40 I N 0.420 120.986 120.570 -0.007 0.000 3.172 40 I HA 0.181 4.351 4.170 0.000 0.000 0.278 40 I C 1.111 177.086 176.117 -0.236 0.000 1.174 40 I CA 1.069 62.283 61.300 -0.143 0.000 1.445 40 I CB -0.787 37.076 38.000 -0.228 0.000 1.175 40 I HN 0.314 nan 8.210 nan 0.000 0.447 41 T N 0.950 115.441 114.554 -0.106 0.000 2.749 41 T HA 0.533 4.883 4.350 0.000 0.000 0.310 41 T C -2.337 172.433 174.700 0.116 0.000 1.496 41 T CA -0.600 61.450 62.100 -0.082 0.000 1.006 41 T CB 1.694 70.397 68.868 -0.275 0.000 1.457 41 T HN 0.353 nan 8.240 nan 0.000 0.497 42 W N 0.267 121.522 121.300 -0.076 0.000 2.959 42 W HA 0.808 5.468 4.660 0.000 0.000 0.358 42 W C -1.273 175.222 176.519 -0.041 0.000 1.228 42 W CA -0.773 56.545 57.345 -0.044 0.000 1.183 42 W CB 0.642 30.080 29.460 -0.036 0.000 1.467 42 W HN 0.882 nan 8.180 nan 0.000 0.578 43 S N 0.384 116.226 115.700 0.236 0.000 2.656 43 S HA 0.697 5.167 4.470 0.000 0.000 0.265 43 S C -1.210 173.512 174.600 0.204 0.000 1.132 43 S CA 0.256 58.500 58.200 0.075 0.000 0.819 43 S CB 0.912 64.046 63.200 -0.110 0.000 1.119 43 S HN 1.484 nan 8.310 nan 0.000 0.476 44 S N -0.350 115.420 115.700 0.118 0.000 2.627 44 S HA 0.534 5.004 4.470 0.000 0.000 0.268 44 S C 0.982 175.623 174.600 0.068 0.000 1.130 44 S CA 0.007 58.283 58.200 0.126 0.000 0.819 44 S CB 0.373 63.691 63.200 0.196 0.000 1.100 44 S HN 1.616 nan 8.310 nan 0.000 0.465 45 G N 0.352 109.205 108.800 0.088 0.000 2.462 45 G HA2 0.117 4.077 3.960 0.000 0.000 0.220 45 G HA3 0.117 4.077 3.960 0.000 0.000 0.220 45 G C 1.184 176.142 174.900 0.097 0.000 1.121 45 G CA 1.109 46.274 45.100 0.109 0.000 0.758 45 G HN 1.335 nan 8.290 nan 0.000 0.559 46 G N 0.219 109.075 108.800 0.093 0.000 2.411 46 G HA2 -0.026 3.934 3.960 0.000 0.000 0.213 46 G HA3 -0.026 3.934 3.960 0.000 0.000 0.213 46 G C 1.737 176.645 174.900 0.013 0.000 1.166 46 G CA 0.951 46.096 45.100 0.074 0.000 0.802 46 G HN 0.284 nan 8.290 nan 0.000 0.533 47 V N 1.788 121.714 119.914 0.019 0.000 2.324 47 V HA -0.198 3.922 4.120 0.000 0.000 0.250 47 V C 2.790 178.814 176.094 -0.116 0.000 1.060 47 V CA 1.148 63.416 62.300 -0.053 0.000 1.042 47 V CB -0.452 31.313 31.823 -0.097 0.000 0.650 47 V HN 0.225 nan 8.190 nan 0.000 0.450 48 I N 0.581 121.068 120.570 -0.137 0.000 2.118 48 I HA -0.119 4.051 4.170 0.000 0.000 0.241 48 I C 1.926 177.863 176.117 -0.301 0.000 1.070 48 I CA 2.122 63.279 61.300 -0.238 0.000 1.327 48 I CB -1.381 36.437 38.000 -0.303 0.000 1.034 48 I HN 0.525 nan 8.210 nan 0.000 0.405 49 G N -2.738 105.881 108.800 -0.302 0.000 3.800 49 G HA2 -0.079 3.881 3.960 0.000 0.000 0.221 49 G HA3 -0.079 3.881 3.960 0.000 0.000 0.221 49 G C 0.170 174.989 174.900 -0.134 0.000 0.893 49 G CA -0.540 44.417 45.100 -0.238 0.000 0.986 49 G HN 0.262 nan 8.290 nan 0.000 0.719 50 Y N 0.249 120.555 120.300 0.010 0.000 2.613 50 Y HA 0.758 5.308 4.550 -0.000 0.000 0.359 50 Y C 0.761 176.678 175.900 0.028 0.000 1.289 50 Y CA -0.728 57.385 58.100 0.022 0.000 1.460 50 Y CB 1.076 39.550 38.460 0.023 0.000 1.622 50 Y HN -0.149 nan 8.280 nan 0.000 0.631 51 K N -0.737 119.807 120.400 0.239 0.000 2.579 51 K HA 0.296 4.616 4.320 0.000 0.000 0.257 51 K C -0.091 176.555 176.600 0.078 0.000 0.950 51 K CA 0.190 56.552 56.287 0.125 0.000 0.862 51 K CB 1.901 34.462 32.500 0.102 0.000 1.317 51 K HN 0.861 nan 8.250 nan 0.000 0.436 52 G N 1.750 110.593 108.800 0.071 0.000 3.024 52 G HA2 -0.465 3.495 3.960 0.000 0.000 0.339 52 G HA3 -0.465 3.495 3.960 0.000 0.000 0.339 52 G C 1.050 175.978 174.900 0.047 0.000 1.200 52 G CA 1.303 46.435 45.100 0.054 0.000 0.968 52 G HN 0.701 nan 8.290 nan 0.000 0.593 53 S N 0.557 116.271 115.700 0.023 0.000 2.371 53 S HA 0.083 4.553 4.470 0.000 0.000 0.221 53 S C 2.101 176.686 174.600 -0.025 0.000 1.036 53 S CA 1.334 59.540 58.200 0.011 0.000 0.965 53 S CB -0.278 62.923 63.200 0.001 0.000 0.845 53 S HN 0.691 nan 8.310 nan 0.000 0.475 54 R N 1.814 122.260 120.500 -0.089 0.000 2.117 54 R HA -0.008 4.332 4.340 0.000 0.000 0.243 54 R C 2.217 178.400 176.300 -0.195 0.000 1.143 54 R CA 1.406 57.349 56.100 -0.260 0.000 0.968 54 R CB -0.368 29.636 30.300 -0.494 0.000 0.863 54 R HN 0.437 nan 8.270 nan 0.000 0.444 55 K N -0.242 120.162 120.400 0.007 0.000 2.360 55 K HA -0.105 4.215 4.320 0.000 0.000 0.201 55 K C 1.907 178.565 176.600 0.097 0.000 1.046 55 K CA 1.123 57.492 56.287 0.138 0.000 0.940 55 K CB -0.086 32.501 32.500 0.144 0.000 0.748 55 K HN 0.344 nan 8.250 nan 0.000 0.465 56 G N 0.607 109.440 108.800 0.054 0.000 2.623 56 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 56 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 56 G C 0.437 175.369 174.900 0.054 0.000 1.138 56 G CA -0.024 45.114 45.100 0.063 0.000 0.794 56 G HN 0.146 nan 8.290 nan 0.000 0.535 57 T N 2.921 117.495 114.554 0.034 0.000 2.928 57 T HA 0.173 4.523 4.350 0.000 0.000 0.305 57 T C -0.940 173.818 174.700 0.096 0.000 1.035 57 T CA -0.595 61.538 62.100 0.054 0.000 1.145 57 T CB 1.854 70.744 68.868 0.037 0.000 0.963 57 T HN 0.034 nan 8.240 nan 0.000 0.545 58 P HA -0.146 nan 4.420 nan 0.000 0.220 58 P C 1.204 178.596 177.300 0.154 0.000 1.148 58 P CA 0.894 64.054 63.100 0.100 0.000 0.803 58 P CB 0.003 31.753 31.700 0.083 0.000 0.782 59 Y N 1.972 122.309 120.300 0.063 0.000 2.128 59 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 59 Y C 2.538 178.515 175.900 0.130 0.000 1.154 59 Y CA 1.392 59.544 58.100 0.087 0.000 1.149 59 Y CB -1.316 37.201 38.460 0.095 0.000 0.976 59 Y HN -0.054 nan 8.280 nan 0.000 0.505 60 A N 0.816 123.652 122.820 0.025 0.000 1.883 60 A HA -0.139 4.181 4.320 0.000 0.000 0.217 60 A C 2.502 180.057 177.584 -0.048 0.000 1.186 60 A CA 2.286 54.312 52.037 -0.017 0.000 0.624 60 A CB -1.615 17.556 19.000 0.284 0.000 0.822 60 A HN 0.652 nan 8.150 nan 0.000 0.444 61 A N -0.898 121.936 122.820 0.023 0.000 2.032 61 A HA -0.261 4.059 4.320 0.000 0.000 0.221 61 A C 2.163 179.747 177.584 -0.001 0.000 1.165 61 A CA 1.970 54.020 52.037 0.022 0.000 0.645 61 A CB -0.537 18.488 19.000 0.041 0.000 0.807 61 A HN 0.733 nan 8.150 nan 0.000 0.453 62 Q N -0.234 119.558 119.800 -0.013 0.000 1.946 62 Q HA -0.101 4.239 4.340 0.000 0.000 0.199 62 Q C 2.045 178.001 176.000 -0.074 0.000 0.979 62 Q CA 1.465 57.261 55.803 -0.012 0.000 0.834 62 Q CB -0.287 28.484 28.738 0.056 0.000 0.899 62 Q HN 0.660 nan 8.270 nan 0.000 0.431 63 L N 0.707 121.815 121.223 -0.192 0.000 2.137 63 L HA -0.245 4.095 4.340 0.000 0.000 0.213 63 L C 2.563 179.352 176.870 -0.136 0.000 1.085 63 L CA 1.094 55.807 54.840 -0.211 0.000 0.760 63 L CB -1.040 40.792 42.059 -0.378 0.000 0.893 63 L HN 0.321 nan 8.230 nan 0.000 0.434 64 A N 0.769 123.526 122.820 -0.104 0.000 1.824 64 A HA -0.143 4.177 4.320 0.000 0.000 0.215 64 A C 2.628 180.189 177.584 -0.039 0.000 1.209 64 A CA 1.863 53.865 52.037 -0.059 0.000 0.614 64 A CB -1.105 17.888 19.000 -0.012 0.000 0.852 64 A HN 0.360 nan 8.150 nan 0.000 0.447 65 A N -0.615 122.196 122.820 -0.016 0.000 2.009 65 A HA -0.172 4.148 4.320 0.000 0.000 0.222 65 A C 2.177 179.750 177.584 -0.018 0.000 1.175 65 A CA 1.899 53.933 52.037 -0.005 0.000 0.651 65 A CB -0.739 18.262 19.000 0.003 0.000 0.815 65 A HN 0.520 nan 8.150 nan 0.000 0.459 66 L N -1.195 120.010 121.223 -0.031 0.000 1.993 66 L HA -0.154 4.186 4.340 0.000 0.000 0.206 66 L C 2.493 179.336 176.870 -0.046 0.000 1.074 66 L CA 1.771 56.591 54.840 -0.033 0.000 0.746 66 L CB -0.890 41.149 42.059 -0.034 0.000 0.896 66 L HN 0.402 nan 8.230 nan 0.000 0.435 67 D N 0.044 120.403 120.400 -0.068 0.000 2.203 67 D HA -0.196 4.444 4.640 0.000 0.000 0.199 67 D C 1.911 178.157 176.300 -0.090 0.000 0.997 67 D CA 1.435 55.383 54.000 -0.086 0.000 0.863 67 D CB 0.219 40.950 40.800 -0.115 0.000 0.928 67 D HN 0.324 nan 8.370 nan 0.000 0.458 68 A N 0.730 123.507 122.820 -0.073 0.000 1.819 68 A HA 0.129 4.449 4.320 0.000 0.000 0.215 68 A C 2.490 180.041 177.584 -0.054 0.000 1.226 68 A CA 2.419 54.417 52.037 -0.065 0.000 0.608 68 A CB -1.491 17.498 19.000 -0.019 0.000 0.877 68 A HN 0.288 nan 8.150 nan 0.000 0.452 69 A N 0.003 122.804 122.820 -0.032 0.000 1.940 69 A HA -0.310 4.010 4.320 0.000 0.000 0.221 69 A C 2.139 179.711 177.584 -0.020 0.000 1.190 69 A CA 2.760 54.784 52.037 -0.022 0.000 0.647 69 A CB -0.719 18.273 19.000 -0.014 0.000 0.821 69 A HN 0.671 nan 8.150 nan 0.000 0.457 70 K N -0.129 120.255 120.400 -0.026 0.000 2.020 70 K HA -0.255 4.065 4.320 0.000 0.000 0.212 70 K C 2.018 178.613 176.600 -0.009 0.000 1.050 70 K CA 2.109 58.384 56.287 -0.019 0.000 0.929 70 K CB -0.251 32.231 32.500 -0.030 0.000 0.714 70 K HN 0.511 nan 8.250 nan 0.000 0.443 71 K N 0.084 120.467 120.400 -0.029 0.000 2.026 71 K HA -0.090 4.230 4.320 0.000 0.000 0.208 71 K C 2.285 178.902 176.600 0.028 0.000 1.048 71 K CA 1.184 57.466 56.287 -0.009 0.000 0.929 71 K CB -0.281 32.172 32.500 -0.077 0.000 0.713 71 K HN 0.279 nan 8.250 nan 0.000 0.439 72 A N 1.754 124.551 122.820 -0.038 0.000 1.927 72 A HA -0.256 4.064 4.320 0.000 0.000 0.220 72 A C 2.194 179.818 177.584 0.067 0.000 1.185 72 A CA 1.911 53.930 52.037 -0.031 0.000 0.639 72 A CB -0.620 18.356 19.000 -0.040 0.000 0.820 72 A HN 0.224 nan 8.150 nan 0.000 0.451 73 M N -0.792 118.838 119.600 0.050 0.000 2.065 73 M HA -0.189 4.291 4.480 0.000 0.000 0.259 73 M C 2.285 178.637 176.300 0.087 0.000 1.069 73 M CA 1.619 56.951 55.300 0.054 0.000 1.110 73 M CB -0.533 32.084 32.600 0.029 0.000 1.328 73 M HN 0.466 nan 8.290 nan 0.000 0.405 74 A N -1.363 121.520 122.820 0.106 0.000 2.263 74 A HA -0.116 4.204 4.320 0.000 0.000 0.205 74 A C 0.689 178.353 177.584 0.134 0.000 1.226 74 A CA 0.815 52.911 52.037 0.099 0.000 0.810 74 A CB -0.848 18.198 19.000 0.076 0.000 0.784 74 A HN 0.548 nan 8.150 nan 0.000 0.486 75 Y N -1.108 119.187 120.300 -0.008 0.000 2.681 75 Y HA 0.378 4.928 4.550 0.000 0.000 0.267 75 Y C 1.643 177.543 175.900 -0.000 0.000 1.166 75 Y CA -0.214 57.884 58.100 -0.003 0.000 1.209 75 Y CB 0.208 38.669 38.460 0.001 0.000 1.161 75 Y HN 0.425 nan 8.280 nan 0.000 0.534 76 G N 0.329 109.191 108.800 0.102 0.000 2.184 76 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 76 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 76 G C 0.414 175.352 174.900 0.063 0.000 0.975 76 G CA 0.295 45.431 45.100 0.060 0.000 0.642 76 G HN 0.235 nan 8.290 nan 0.000 0.536 77 M N 0.732 120.382 119.600 0.083 0.000 2.248 77 M HA 0.472 4.952 4.480 0.000 0.000 0.345 77 M C 1.210 177.529 176.300 0.032 0.000 1.243 77 M CA 1.086 56.418 55.300 0.053 0.000 1.090 77 M CB 0.681 33.309 32.600 0.046 0.000 1.683 77 M HN 0.361 nan 8.290 nan 0.000 0.450 78 Q N 1.138 120.950 119.800 0.020 0.000 2.536 78 Q HA 0.218 4.558 4.340 0.000 0.000 0.212 78 Q C -0.240 175.762 176.000 0.004 0.000 0.743 78 Q CA 0.199 56.009 55.803 0.012 0.000 0.929 78 Q CB 0.463 29.208 28.738 0.011 0.000 1.313 78 Q HN 0.828 nan 8.270 nan 0.000 0.524 79 S N 0.874 116.575 115.700 0.002 0.000 2.578 79 S HA 0.577 5.047 4.470 0.000 0.000 0.283 79 S C -0.071 174.521 174.600 -0.012 0.000 1.195 79 S CA -0.629 57.568 58.200 -0.006 0.000 1.050 79 S CB 1.810 65.007 63.200 -0.006 0.000 1.012 79 S HN 0.217 nan 8.310 nan 0.000 0.511 80 V N -1.075 118.825 119.914 -0.023 0.000 2.763 80 V HA 0.314 4.434 4.120 0.000 0.000 0.257 80 V C -1.334 174.724 176.094 -0.060 0.000 0.906 80 V CA -1.119 61.157 62.300 -0.039 0.000 0.894 80 V CB 0.211 32.014 31.823 -0.034 0.000 1.052 80 V HN 0.830 nan 8.190 nan 0.000 0.491 81 D N 2.375 122.734 120.400 -0.068 0.000 2.502 81 D HA 0.160 4.800 4.640 0.000 0.000 0.249 81 D C 0.371 176.590 176.300 -0.135 0.000 1.188 81 D CA 0.459 54.408 54.000 -0.084 0.000 0.890 81 D CB 1.960 42.713 40.800 -0.078 0.000 1.140 81 D HN 0.381 nan 8.370 nan 0.000 0.505 82 V N 3.844 123.689 119.914 -0.114 0.000 2.509 82 V HA 0.357 4.477 4.120 0.000 0.000 0.284 82 V C 0.541 176.541 176.094 -0.157 0.000 1.047 82 V CA -0.544 61.674 62.300 -0.137 0.000 0.952 82 V CB 1.131 32.907 31.823 -0.079 0.000 0.988 82 V HN 0.362 nan 8.190 nan 0.000 0.469 83 I N 5.715 126.153 120.570 -0.220 0.000 2.534 83 I HA 0.520 4.690 4.170 0.000 0.000 0.288 83 I C -0.594 175.517 176.117 -0.010 0.000 1.077 83 I CA -0.923 60.292 61.300 -0.141 0.000 1.051 83 I CB 1.999 39.861 38.000 -0.232 0.000 1.234 83 I HN 0.413 nan 8.210 nan 0.000 0.425 84 V N 3.063 122.990 119.914 0.022 0.000 2.581 84 V HA 0.739 4.859 4.120 0.000 0.000 0.303 84 V C -0.476 175.632 176.094 0.023 0.000 1.041 84 V CA -0.693 61.626 62.300 0.031 0.000 0.907 84 V CB 1.909 33.728 31.823 -0.007 0.000 0.994 84 V HN 0.819 nan 8.190 nan 0.000 0.442 85 R N 2.262 122.751 120.500 -0.019 0.000 2.574 85 R HA 0.804 5.144 4.340 0.000 0.000 0.288 85 R C -0.218 175.942 176.300 -0.233 0.000 1.004 85 R CA -0.186 55.854 56.100 -0.100 0.000 0.895 85 R CB 2.148 32.394 30.300 -0.090 0.000 1.191 85 R HN 1.695 nan 8.270 nan 0.000 0.444 86 G N 0.862 109.531 108.800 -0.219 0.000 3.313 86 G HA2 -0.143 3.817 3.960 0.000 0.000 0.659 86 G HA3 -0.143 3.817 3.960 0.000 0.000 0.659 86 G C -0.107 174.657 174.900 -0.227 0.000 1.286 86 G CA -0.940 43.992 45.100 -0.281 0.000 1.077 86 G HN 0.473 nan 8.290 nan 0.000 0.551 87 T N 1.917 116.329 114.554 -0.236 0.000 3.509 87 T HA 0.393 4.743 4.350 0.000 0.000 0.250 87 T C 1.675 176.202 174.700 -0.288 0.000 1.076 87 T CA 0.763 62.750 62.100 -0.189 0.000 0.966 87 T CB -0.108 68.696 68.868 -0.107 0.000 1.046 87 T HN 1.203 nan 8.240 nan 0.000 0.591 88 G N 0.777 109.355 108.800 -0.370 0.000 2.667 88 G HA2 0.461 4.421 3.960 0.000 0.000 0.250 88 G HA3 0.461 4.421 3.960 0.000 0.000 0.250 88 G C -0.033 174.767 174.900 -0.167 0.000 1.212 88 G CA -0.631 44.226 45.100 -0.404 0.000 0.874 88 G HN 0.472 nan 8.290 nan 0.000 0.561 89 A N -0.077 122.691 122.820 -0.086 0.000 2.736 89 A HA 0.645 4.965 4.320 0.000 0.000 0.335 89 A C 0.948 178.537 177.584 0.008 0.000 1.446 89 A CA 0.332 52.368 52.037 -0.001 0.000 1.028 89 A CB -0.335 18.701 19.000 0.060 0.000 1.154 89 A HN 2.172 nan 8.150 nan 0.000 0.507 90 G N 1.214 110.014 108.800 -0.000 0.000 3.268 90 G HA2 -0.124 3.836 3.960 0.000 0.000 0.220 90 G HA3 -0.124 3.836 3.960 0.000 0.000 0.220 90 G C 1.023 175.923 174.900 0.001 0.000 0.942 90 G CA 0.237 45.347 45.100 0.016 0.000 0.918 90 G HN 0.630 nan 8.290 nan 0.000 0.658 91 R N 1.120 121.608 120.500 -0.020 0.000 2.075 91 R HA -0.121 4.219 4.340 0.000 0.000 0.230 91 R C 2.369 178.662 176.300 -0.012 0.000 1.140 91 R CA 2.577 58.660 56.100 -0.030 0.000 0.928 91 R CB -0.168 30.102 30.300 -0.050 0.000 0.834 91 R HN 0.367 nan 8.270 nan 0.000 0.429 92 E N 0.305 120.501 120.200 -0.007 0.000 2.208 92 E HA -0.144 4.206 4.350 0.000 0.000 0.193 92 E C 1.936 178.541 176.600 0.008 0.000 0.988 92 E CA 0.827 57.226 56.400 -0.001 0.000 0.828 92 E CB -0.507 29.192 29.700 -0.001 0.000 0.763 92 E HN 0.298 nan 8.360 nan 0.000 0.478 93 Q N 0.336 120.146 119.800 0.017 0.000 2.167 93 Q HA 0.037 4.377 4.340 0.000 0.000 0.202 93 Q C 2.117 178.132 176.000 0.025 0.000 0.970 93 Q CA 1.576 57.396 55.803 0.028 0.000 0.855 93 Q CB -0.317 28.448 28.738 0.045 0.000 0.911 93 Q HN 0.443 nan 8.270 nan 0.000 0.438 94 A N 0.904 123.735 122.820 0.019 0.000 1.883 94 A HA -0.186 4.134 4.320 0.000 0.000 0.217 94 A C 2.086 179.677 177.584 0.011 0.000 1.186 94 A CA 1.459 53.506 52.037 0.016 0.000 0.624 94 A CB -0.687 18.324 19.000 0.017 0.000 0.822 94 A HN 0.388 nan 8.150 nan 0.000 0.444 95 I N -1.435 119.139 120.570 0.006 0.000 2.163 95 I HA -0.237 3.933 4.170 0.000 0.000 0.240 95 I C 2.563 178.682 176.117 0.004 0.000 1.081 95 I CA 1.101 62.402 61.300 0.001 0.000 1.353 95 I CB -0.679 37.319 38.000 -0.004 0.000 1.054 95 I HN 0.180 nan 8.210 nan 0.000 0.407 96 R N 1.355 121.860 120.500 0.009 0.000 2.165 96 R HA -0.237 4.103 4.340 0.000 0.000 0.254 96 R C 2.321 178.629 176.300 0.014 0.000 1.153 96 R CA 1.928 58.035 56.100 0.013 0.000 0.971 96 R CB -1.146 29.166 30.300 0.021 0.000 0.878 96 R HN 0.519 nan 8.270 nan 0.000 0.449 97 A N 0.775 123.605 122.820 0.016 0.000 2.015 97 A HA -0.050 4.270 4.320 0.000 0.000 0.219 97 A C 2.338 179.926 177.584 0.006 0.000 1.163 97 A CA 0.867 52.913 52.037 0.014 0.000 0.646 97 A CB -0.362 18.645 19.000 0.012 0.000 0.806 97 A HN 0.215 nan 8.150 nan 0.000 0.448 98 L N -0.552 120.673 121.223 0.002 0.000 2.291 98 L HA -0.158 4.182 4.340 0.000 0.000 0.214 98 L C 2.640 179.508 176.870 -0.002 0.000 1.120 98 L CA 0.484 55.322 54.840 -0.003 0.000 0.799 98 L CB -0.465 41.590 42.059 -0.008 0.000 0.925 98 L HN 0.410 nan 8.230 nan 0.000 0.446 99 Q N 0.568 120.368 119.800 0.001 0.000 1.890 99 Q HA -0.117 4.224 4.340 0.000 0.000 0.208 99 Q C 2.460 178.462 176.000 0.004 0.000 0.982 99 Q CA 1.733 57.537 55.803 0.002 0.000 0.856 99 Q CB -0.790 27.950 28.738 0.004 0.000 0.915 99 Q HN 0.416 nan 8.270 nan 0.000 0.427 100 A N 1.814 124.638 122.820 0.008 0.000 2.139 100 A HA -0.210 4.110 4.320 0.000 0.000 0.221 100 A C 2.382 179.971 177.584 0.008 0.000 1.159 100 A CA 1.949 53.992 52.037 0.010 0.000 0.662 100 A CB -0.775 18.235 19.000 0.017 0.000 0.796 100 A HN 0.543 nan 8.150 nan 0.000 0.463 101 S N -0.630 115.073 115.700 0.005 0.000 2.359 101 S HA 0.150 4.620 4.470 0.000 0.000 0.223 101 S C 1.465 176.066 174.600 0.002 0.000 1.039 101 S CA 1.440 59.641 58.200 0.001 0.000 1.042 101 S CB -1.176 62.023 63.200 -0.002 0.000 0.915 101 S HN 2.219 nan 8.310 nan 0.000 0.439 102 G N 0.943 109.744 108.800 0.002 0.000 2.956 102 G HA2 0.167 4.127 3.960 0.000 0.000 0.263 102 G HA3 0.167 4.127 3.960 0.000 0.000 0.263 102 G C -1.002 173.899 174.900 0.001 0.000 1.090 102 G CA -0.128 44.973 45.100 0.002 0.000 1.185 102 G HN 0.880 nan 8.290 nan 0.000 0.566 103 L N -0.225 120.997 121.223 -0.001 0.000 2.666 103 L HA 0.422 4.762 4.340 0.000 0.000 0.259 103 L C -0.006 176.861 176.870 -0.005 0.000 0.919 103 L CA -0.816 54.023 54.840 -0.001 0.000 0.927 103 L CB 1.949 44.006 42.059 -0.002 0.000 1.423 103 L HN 0.547 nan 8.230 nan 0.000 0.426 104 Q N 2.673 122.470 119.800 -0.005 0.000 2.431 104 Q HA 0.324 4.664 4.340 0.000 0.000 0.234 104 Q C -0.041 175.952 176.000 -0.012 0.000 1.203 104 Q CA -0.272 55.527 55.803 -0.007 0.000 0.902 104 Q CB 0.665 29.400 28.738 -0.005 0.000 1.455 104 Q HN 0.580 nan 8.270 nan 0.000 0.515 105 V N 3.555 123.460 119.914 -0.015 0.000 2.441 105 V HA -0.045 4.075 4.120 0.000 0.000 0.279 105 V C 0.997 177.078 176.094 -0.022 0.000 0.990 105 V CA 0.575 62.862 62.300 -0.022 0.000 1.116 105 V CB 0.765 32.575 31.823 -0.022 0.000 0.977 105 V HN 0.871 nan 8.190 nan 0.000 0.470 106 K N 4.325 124.709 120.400 -0.026 0.000 2.209 106 K HA -0.001 4.319 4.320 0.000 0.000 0.204 106 K C 0.821 177.406 176.600 -0.025 0.000 1.048 106 K CA 1.180 57.453 56.287 -0.023 0.000 0.940 106 K CB 0.088 32.574 32.500 -0.025 0.000 0.729 106 K HN 1.124 nan 8.250 nan 0.000 0.451 107 S N -1.623 114.058 115.700 -0.032 0.000 2.682 107 S HA 0.383 4.853 4.470 0.000 0.000 0.280 107 S C -1.382 173.196 174.600 -0.037 0.000 1.207 107 S CA -1.117 57.065 58.200 -0.030 0.000 0.987 107 S CB 0.833 64.015 63.200 -0.030 0.000 1.263 107 S HN 0.017 nan 8.310 nan 0.000 0.494 108 I N 1.339 121.889 120.570 -0.034 0.000 2.637 108 I HA 0.475 4.645 4.170 0.000 0.000 0.285 108 I C -1.498 174.601 176.117 -0.029 0.000 1.222 108 I CA -0.623 60.656 61.300 -0.035 0.000 1.067 108 I CB 1.970 39.955 38.000 -0.025 0.000 1.279 108 I HN 0.620 nan 8.210 nan 0.000 0.441 109 V N 3.275 123.168 119.914 -0.035 0.000 2.864 109 V HA 0.466 4.586 4.120 0.000 0.000 0.314 109 V C -0.853 175.235 176.094 -0.009 0.000 1.073 109 V CA -0.631 61.657 62.300 -0.020 0.000 0.956 109 V CB 2.622 34.434 31.823 -0.019 0.000 1.023 109 V HN 0.606 nan 8.190 nan 0.000 0.435 110 D N 1.312 121.711 120.400 -0.000 0.000 2.472 110 D HA 0.329 4.969 4.640 0.000 0.000 0.234 110 D C 0.309 176.618 176.300 0.016 0.000 1.088 110 D CA -0.136 53.866 54.000 0.003 0.000 0.882 110 D CB 1.348 42.144 40.800 -0.006 0.000 1.037 110 D HN 0.645 nan 8.370 nan 0.000 0.520 111 D N 1.563 121.984 120.400 0.035 0.000 2.348 111 D HA -0.036 4.604 4.640 0.000 0.000 0.211 111 D C -0.019 176.296 176.300 0.024 0.000 0.998 111 D CA 0.247 54.275 54.000 0.046 0.000 0.873 111 D CB 0.162 41.019 40.800 0.094 0.000 0.925 111 D HN 0.278 nan 8.370 nan 0.000 0.524 112 T N 4.130 118.686 114.554 0.002 0.000 2.237 112 T HA -0.097 4.253 4.350 0.000 0.000 0.187 112 T C -2.348 172.347 174.700 -0.008 0.000 1.119 112 T CA -0.151 61.933 62.100 -0.027 0.000 2.157 112 T CB 0.047 68.888 68.868 -0.045 0.000 0.989 112 T HN 0.269 nan 8.240 nan 0.000 0.409 113 P HA 0.457 nan 4.420 nan 0.000 0.275 113 P C -0.814 176.498 177.300 0.020 0.000 1.228 113 P CA -0.481 62.624 63.100 0.008 0.000 0.786 113 P CB 1.264 32.965 31.700 0.001 0.000 0.927 114 V N 3.737 123.678 119.914 0.045 0.000 2.612 114 V HA 0.407 4.527 4.120 0.000 0.000 0.301 114 V C -2.628 173.539 176.094 0.121 0.000 1.059 114 V CA -2.107 60.239 62.300 0.076 0.000 0.886 114 V CB 1.782 33.657 31.823 0.086 0.000 1.007 114 V HN 0.481 nan 8.190 nan 0.000 0.426 115 P HA 0.241 nan 4.420 nan 0.000 0.267 115 P C -0.083 177.352 177.300 0.225 0.000 1.209 115 P CA 0.157 63.321 63.100 0.107 0.000 0.763 115 P CB 0.128 31.873 31.700 0.077 0.000 0.816 116 H N 2.628 121.704 119.070 0.011 0.000 3.109 116 H HA 0.107 4.663 4.556 -0.000 0.000 0.298 116 H C 0.139 175.474 175.328 0.011 0.000 1.248 116 H CA -0.391 55.663 56.048 0.010 0.000 1.204 116 H CB -0.746 29.021 29.762 0.008 0.000 1.367 116 H HN 0.561 nan 8.280 nan 0.000 0.592 117 N N 0.367 119.141 118.700 0.124 0.000 2.744 117 N HA -0.119 4.621 4.740 0.000 0.000 0.263 117 N C 0.430 175.976 175.510 0.060 0.000 1.150 117 N CA 0.096 53.189 53.050 0.073 0.000 0.668 117 N CB -0.591 37.927 38.487 0.052 0.000 0.908 117 N HN 0.692 nan 8.380 nan 0.000 0.562 118 G N -0.225 108.607 108.800 0.054 0.000 2.495 118 G HA2 0.202 4.162 3.960 0.000 0.000 0.219 118 G HA3 0.202 4.162 3.960 0.000 0.000 0.219 118 G C 0.180 175.099 174.900 0.032 0.000 1.875 118 G CA 0.375 45.498 45.100 0.039 0.000 0.757 118 G HN 0.488 nan 8.290 nan 0.000 0.682 119 C N 2.001 121.321 119.300 0.033 0.000 2.394 119 C HA 0.618 5.078 4.460 0.000 0.000 0.362 119 C C 0.881 175.891 174.990 0.035 0.000 1.268 119 C CA -1.074 57.961 59.018 0.028 0.000 1.828 119 C CB -0.245 27.510 27.740 0.026 0.000 2.442 119 C HN 0.568 nan 8.230 nan 0.000 0.549 120 R N 4.477 124.992 120.500 0.026 0.000 2.537 120 R HA 0.142 4.482 4.340 0.000 0.000 0.281 120 R C -1.897 174.419 176.300 0.027 0.000 0.988 120 R CA -0.115 56.001 56.100 0.026 0.000 1.077 120 R CB 0.313 30.620 30.300 0.013 0.000 0.932 120 R HN 0.620 nan 8.270 nan 0.000 0.409 121 P HA 0.254 nan 4.420 nan 0.000 0.286 121 P C -0.891 176.386 177.300 -0.038 0.000 1.292 121 P CA -0.740 62.386 63.100 0.044 0.000 0.842 121 P CB 0.849 32.638 31.700 0.147 0.000 1.207 122 K N 0.134 120.434 120.400 -0.167 0.000 2.256 122 K HA -0.110 4.210 4.320 0.000 0.000 0.255 122 K C 1.359 177.844 176.600 -0.191 0.000 1.012 122 K CA 0.279 56.403 56.287 -0.272 0.000 0.841 122 K CB 0.137 32.285 32.500 -0.585 0.000 1.025 122 K HN 0.484 nan 8.250 nan 0.000 0.527 123 K N 1.453 121.751 120.400 -0.169 0.000 2.097 123 K HA -0.156 4.164 4.320 0.000 0.000 0.205 123 K C 1.995 178.552 176.600 -0.071 0.000 1.050 123 K CA 1.414 57.646 56.287 -0.091 0.000 0.938 123 K CB 0.044 32.501 32.500 -0.071 0.000 0.718 123 K HN 0.356 nan 8.250 nan 0.000 0.442 124 K N 0.073 120.387 120.400 -0.142 0.000 1.969 124 K HA -0.145 4.175 4.320 0.000 0.000 0.216 124 K C 1.710 178.431 176.600 0.201 0.000 1.048 124 K CA 1.740 58.020 56.287 -0.013 0.000 0.948 124 K CB -0.208 32.249 32.500 -0.070 0.000 0.726 124 K HN 0.071 nan 8.250 nan 0.000 0.442 125 F N 1.600 121.545 119.950 -0.009 0.000 2.722 125 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 125 F C 0.677 176.478 175.800 0.001 0.000 1.175 125 F CA 0.403 58.402 58.000 -0.002 0.000 1.462 125 F CB -0.884 38.123 39.000 0.012 0.000 1.111 125 F HN -0.088 nan 8.300 nan 0.000 0.592 126 R N 1.772 122.362 120.500 0.150 0.000 2.357 126 R HA 0.062 4.402 4.340 0.000 0.000 0.330 126 R C 0.964 177.309 176.300 0.074 0.000 1.102 126 R CA 0.153 56.303 56.100 0.083 0.000 0.974 126 R CB 0.415 30.737 30.300 0.037 0.000 1.002 126 R HN 0.118 nan 8.270 nan 0.000 0.463 127 K N 0.775 121.215 120.400 0.067 0.000 2.585 127 K HA 0.138 4.458 4.320 0.000 0.000 0.210 127 K C 0.347 176.966 176.600 0.032 0.000 1.504 127 K CA 0.044 56.358 56.287 0.045 0.000 1.029 127 K CB 0.801 33.327 32.500 0.043 0.000 1.332 127 K HN 0.454 nan 8.250 nan 0.000 0.569 128 A N 1.909 124.750 122.820 0.035 0.000 2.425 128 A HA 0.461 4.781 4.320 0.000 0.000 0.242 128 A C 0.345 177.942 177.584 0.021 0.000 1.077 128 A CA 0.466 52.518 52.037 0.025 0.000 0.781 128 A CB 0.572 19.588 19.000 0.028 0.000 1.020 128 A HN 0.178 nan 8.150 nan 0.000 0.494 129 S N 0.000 115.709 115.700 0.015 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.012 0.000 1.107 129 S CB 0.000 63.207 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517