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 2hgi_1_N 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 0.000 176.471 176.600 -0.215 0.000 0.988 11 K CA 0.000 55.898 56.287 -0.648 0.000 0.838 11 K CB 0.000 32.230 32.500 -0.449 0.000 1.064 12 R N 0.846 121.352 120.500 0.011 0.000 2.103 12 R HA 0.096 4.436 4.340 -0.000 0.000 0.212 12 R C -0.649 175.706 176.300 0.092 0.000 1.107 12 R CA 0.659 56.816 56.100 0.095 0.000 1.025 12 R CB 0.432 30.835 30.300 0.172 0.000 0.929 12 R HN 0.655 nan 8.270 nan 0.000 0.456 13 Q N -0.352 119.539 119.800 0.152 0.000 2.667 13 Q HA -0.114 4.226 4.340 -0.000 0.000 0.210 13 Q C -1.320 174.722 176.000 0.070 0.000 1.417 13 Q CA 0.434 56.300 55.803 0.105 0.000 0.607 13 Q CB -1.593 27.181 28.738 0.061 0.000 0.739 13 Q HN 0.188 nan 8.270 nan 0.000 0.315 14 V N 0.720 120.673 119.914 0.064 0.000 3.557 14 V HA 0.322 4.442 4.120 -0.000 0.000 0.335 14 V C 1.195 177.310 176.094 0.034 0.000 1.061 14 V CA 0.049 62.375 62.300 0.043 0.000 1.507 14 V CB 1.027 32.874 31.823 0.040 0.000 0.821 14 V HN 0.921 nan 8.190 nan 0.000 0.496 15 A N 1.122 123.961 122.820 0.032 0.000 2.258 15 A HA -0.225 4.095 4.320 -0.000 0.000 0.224 15 A C 1.260 178.854 177.584 0.017 0.000 1.198 15 A CA 2.487 54.538 52.037 0.024 0.000 0.695 15 A CB -0.081 18.931 19.000 0.020 0.000 0.829 15 A HN 0.864 nan 8.150 nan 0.000 0.505 16 S N -2.072 113.639 115.700 0.018 0.000 2.561 16 S HA 0.636 5.106 4.470 -0.000 0.000 0.303 16 S C 0.068 174.680 174.600 0.020 0.000 1.110 16 S CA 0.136 58.345 58.200 0.015 0.000 1.034 16 S CB 1.214 64.422 63.200 0.014 0.000 1.010 16 S HN 1.162 nan 8.310 nan 0.000 0.482 17 G N 3.399 112.210 108.800 0.020 0.000 2.846 17 G HA2 0.691 4.651 3.960 -0.000 0.000 0.299 17 G HA3 0.691 4.651 3.960 -0.000 0.000 0.299 17 G C -1.880 173.043 174.900 0.039 0.000 1.242 17 G CA -0.771 44.349 45.100 0.034 0.000 0.800 17 G HN 0.612 nan 8.290 nan 0.000 0.538 18 R N -0.994 119.555 120.500 0.083 0.000 2.807 18 R HA 0.797 5.137 4.340 -0.000 0.000 0.276 18 R C -0.616 175.752 176.300 0.113 0.000 0.979 18 R CA -0.264 55.881 56.100 0.076 0.000 0.928 18 R CB 2.157 32.556 30.300 0.164 0.000 1.191 18 R HN 0.837 nan 8.270 nan 0.000 0.471 19 A N 2.027 124.829 122.820 -0.030 0.000 2.311 19 A HA 0.565 4.885 4.320 -0.000 0.000 0.306 19 A C -1.484 176.022 177.584 -0.131 0.000 1.189 19 A CA -0.565 51.484 52.037 0.020 0.000 0.791 19 A CB 0.409 19.400 19.000 -0.015 0.000 1.172 19 A HN 0.623 nan 8.150 nan 0.000 0.481 20 Y N 2.798 123.109 120.300 0.019 0.000 2.367 20 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 20 Y C 0.460 176.374 175.900 0.023 0.000 0.979 20 Y CA -0.700 57.414 58.100 0.024 0.000 1.161 20 Y CB 1.086 39.562 38.460 0.027 0.000 1.155 20 Y HN 0.613 nan 8.280 nan 0.000 0.503 21 I N 2.167 122.775 120.570 0.063 0.000 2.382 21 I HA 0.445 4.615 4.170 -0.000 0.000 0.285 21 I C -0.565 175.610 176.117 0.097 0.000 1.007 21 I CA -0.652 60.676 61.300 0.047 0.000 1.142 21 I CB 1.196 39.192 38.000 -0.007 0.000 1.289 21 I HN 0.634 nan 8.210 nan 0.000 0.453 22 H N 5.818 124.897 119.070 0.015 0.000 2.495 22 H HA 0.853 5.409 4.556 -0.000 0.000 0.348 22 H C -1.779 173.534 175.328 -0.024 0.000 1.113 22 H CA -0.936 55.117 56.048 0.009 0.000 1.195 22 H CB 2.178 31.952 29.762 0.019 0.000 1.521 22 H HN 0.844 nan 8.280 nan 0.000 0.509 23 A N 3.757 126.629 122.820 0.086 0.000 2.374 23 A HA 0.406 4.726 4.320 -0.000 0.000 0.305 23 A C 0.023 177.586 177.584 -0.035 0.000 1.053 23 A CA -0.282 51.665 52.037 -0.149 0.000 0.726 23 A CB 1.628 20.518 19.000 -0.183 0.000 1.229 23 A HN 0.886 nan 8.150 nan 0.000 0.431 24 S N 1.327 116.959 115.700 -0.113 0.000 2.481 24 S HA 0.572 5.042 4.470 -0.000 0.000 0.267 24 S C -0.159 174.424 174.600 -0.029 0.000 1.174 24 S CA 0.113 58.365 58.200 0.087 0.000 1.027 24 S CB 0.326 63.572 63.200 0.076 0.000 1.117 24 S HN 0.714 nan 8.310 nan 0.000 0.495 25 Y N 0.916 121.243 120.300 0.045 0.000 2.666 25 Y HA 0.489 5.039 4.550 -0.000 0.000 0.264 25 Y C 0.360 176.269 175.900 0.016 0.000 1.054 25 Y CA -0.429 57.690 58.100 0.032 0.000 1.121 25 Y CB 0.461 38.947 38.460 0.043 0.000 1.190 25 Y HN 0.736 nan 8.280 nan 0.000 0.587 26 N N 1.933 120.676 118.700 0.071 0.000 2.968 26 N HA 0.070 4.810 4.740 -0.000 0.000 0.192 26 N C -1.479 174.029 175.510 -0.002 0.000 1.357 26 N CA 0.175 53.244 53.050 0.032 0.000 1.069 26 N CB -0.141 38.370 38.487 0.041 0.000 1.596 26 N HN 0.489 nan 8.380 nan 0.000 0.588 27 N N -0.358 118.323 118.700 -0.033 0.000 5.704 27 N HA -0.140 4.600 4.740 -0.000 0.000 0.400 27 N C -2.061 173.372 175.510 -0.128 0.000 1.608 27 N CA 0.526 53.546 53.050 -0.050 0.000 2.287 27 N CB -0.658 37.814 38.487 -0.026 0.000 0.616 27 N HN 0.099 nan 8.380 nan 0.000 0.538 28 T N 0.807 115.273 114.554 -0.147 0.000 2.865 28 T HA 0.799 5.149 4.350 -0.000 0.000 0.294 28 T C -0.837 173.712 174.700 -0.252 0.000 1.119 28 T CA -0.086 61.867 62.100 -0.246 0.000 1.007 28 T CB 0.804 69.553 68.868 -0.199 0.000 1.225 28 T HN 0.845 nan 8.240 nan 0.000 0.515 29 I N -1.218 119.142 120.570 -0.350 0.000 2.545 29 I HA 0.879 5.049 4.170 -0.000 0.000 0.292 29 I C -1.283 174.768 176.117 -0.110 0.000 1.040 29 I CA -0.949 60.196 61.300 -0.258 0.000 1.068 29 I CB 1.936 39.735 38.000 -0.335 0.000 1.251 29 I HN 0.311 nan 8.210 nan 0.000 0.424 30 V N 4.808 124.704 119.914 -0.029 0.000 2.409 30 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 30 V C -0.187 175.997 176.094 0.150 0.000 1.017 30 V CA -0.134 62.203 62.300 0.060 0.000 0.841 30 V CB 1.829 33.685 31.823 0.055 0.000 1.003 30 V HN 0.928 nan 8.190 nan 0.000 0.426 31 T N 6.409 121.068 114.554 0.175 0.000 2.797 31 T HA 0.668 5.018 4.350 -0.000 0.000 0.279 31 T C -0.249 174.585 174.700 0.223 0.000 0.991 31 T CA -0.219 62.012 62.100 0.219 0.000 0.979 31 T CB 1.343 70.292 68.868 0.136 0.000 0.943 31 T HN 0.362 nan 8.240 nan 0.000 0.444 32 I N 3.654 124.325 120.570 0.167 0.000 2.336 32 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 32 I C 0.775 176.935 176.117 0.072 0.000 0.991 32 I CA -0.497 60.860 61.300 0.095 0.000 1.227 32 I CB 1.360 39.356 38.000 -0.006 0.000 1.366 32 I HN 0.684 nan 8.210 nan 0.000 0.466 33 T N 0.874 115.493 114.554 0.108 0.000 2.916 33 T HA 0.388 4.738 4.350 -0.000 0.000 0.292 33 T C -0.220 174.519 174.700 0.065 0.000 1.055 33 T CA -0.986 61.155 62.100 0.068 0.000 1.009 33 T CB 2.010 70.929 68.868 0.085 0.000 1.118 33 T HN 0.615 nan 8.240 nan 0.000 0.497 34 D N 1.253 121.676 120.400 0.038 0.000 2.181 34 D HA 0.109 4.749 4.640 -0.000 0.000 0.262 34 D C -1.741 174.594 176.300 0.059 0.000 1.222 34 D CA -0.878 53.144 54.000 0.037 0.000 0.993 34 D CB -0.558 40.262 40.800 0.033 0.000 1.160 34 D HN 0.305 nan 8.370 nan 0.000 0.528 35 P HA 0.064 nan 4.420 nan 0.000 0.230 35 P C 0.340 177.674 177.300 0.056 0.000 1.168 35 P CA 0.894 64.024 63.100 0.050 0.000 0.793 35 P CB 0.307 32.029 31.700 0.035 0.000 0.851 36 D N -1.491 118.937 120.400 0.048 0.000 2.628 36 D HA 0.144 4.784 4.640 -0.000 0.000 0.258 36 D C 1.824 178.148 176.300 0.039 0.000 1.165 36 D CA 1.561 55.585 54.000 0.040 0.000 0.991 36 D CB -0.488 40.327 40.800 0.026 0.000 1.104 36 D HN 0.138 nan 8.370 nan 0.000 0.438 37 G N -0.624 108.185 108.800 0.015 0.000 3.355 37 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.198 37 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.198 37 G C 0.046 174.907 174.900 -0.065 0.000 1.540 37 G CA -0.325 44.756 45.100 -0.031 0.000 0.796 37 G HN 0.137 nan 8.290 nan 0.000 0.900 38 N N 2.409 121.092 118.700 -0.028 0.000 2.344 38 N HA 0.400 5.140 4.740 -0.000 0.000 0.236 38 N C -2.219 173.280 175.510 -0.018 0.000 1.279 38 N CA -0.170 52.867 53.050 -0.021 0.000 0.882 38 N CB 1.206 39.696 38.487 0.006 0.000 1.110 38 N HN 0.254 nan 8.380 nan 0.000 0.436 39 P HA 0.439 nan 4.420 nan 0.000 0.342 39 P C -0.166 177.135 177.300 0.002 0.000 1.231 39 P CA -0.355 62.750 63.100 0.007 0.000 0.801 39 P CB 1.664 33.389 31.700 0.041 0.000 1.419 40 I N -4.581 115.965 120.570 -0.040 0.000 5.119 40 I HA 0.214 4.384 4.170 -0.000 0.000 0.327 40 I C 0.169 176.181 176.117 -0.175 0.000 1.185 40 I CA 0.359 61.574 61.300 -0.143 0.000 1.452 40 I CB -0.154 37.575 38.000 -0.451 0.000 1.617 40 I HN 0.402 nan 8.210 nan 0.000 0.531 41 T N -1.278 113.177 114.554 -0.165 0.000 2.711 41 T HA 0.636 4.986 4.350 -0.000 0.000 0.302 41 T C -1.226 173.450 174.700 -0.040 0.000 1.373 41 T CA -0.420 61.538 62.100 -0.238 0.000 1.000 41 T CB 2.395 71.102 68.868 -0.268 0.000 1.483 41 T HN 0.773 nan 8.240 nan 0.000 0.499 42 W N -1.437 119.837 121.300 -0.042 0.000 2.759 42 W HA 0.671 5.331 4.660 -0.000 0.000 0.444 42 W C -1.735 174.768 176.519 -0.027 0.000 0.902 42 W CA -0.458 56.870 57.345 -0.029 0.000 1.133 42 W CB 0.334 29.784 29.460 -0.016 0.000 1.467 42 W HN 1.203 nan 8.180 nan 0.000 0.599 43 S N 0.069 116.282 115.700 0.854 0.000 2.636 43 S HA 0.731 5.201 4.470 -0.000 0.000 0.266 43 S C -1.513 173.276 174.600 0.316 0.000 1.147 43 S CA 0.118 58.756 58.200 0.731 0.000 0.815 43 S CB 1.438 64.794 63.200 0.259 0.000 1.119 43 S HN 0.801 nan 8.310 nan 0.000 0.470 44 S N -0.768 115.046 115.700 0.190 0.000 2.636 44 S HA 0.510 4.980 4.470 -0.000 0.000 0.266 44 S C 0.688 175.309 174.600 0.035 0.000 1.147 44 S CA -0.187 58.021 58.200 0.012 0.000 0.815 44 S CB 0.823 63.944 63.200 -0.133 0.000 1.119 44 S HN 1.274 nan 8.310 nan 0.000 0.470 45 G N 0.010 108.815 108.800 0.009 0.000 2.615 45 G HA2 0.172 4.132 3.960 -0.000 0.000 0.213 45 G HA3 0.172 4.132 3.960 -0.000 0.000 0.213 45 G C 0.862 175.844 174.900 0.137 0.000 1.135 45 G CA 0.908 46.057 45.100 0.083 0.000 0.772 45 G HN 0.852 nan 8.290 nan 0.000 0.542 46 G N -0.720 108.135 108.800 0.091 0.000 2.759 46 G HA2 0.150 4.110 3.960 -0.000 0.000 0.208 46 G HA3 0.150 4.110 3.960 -0.000 0.000 0.208 46 G C 1.409 176.382 174.900 0.122 0.000 1.076 46 G CA 0.783 45.948 45.100 0.108 0.000 0.789 46 G HN 0.241 nan 8.290 nan 0.000 0.546 47 V N 1.913 121.918 119.914 0.152 0.000 2.488 47 V HA 0.055 4.175 4.120 -0.000 0.000 0.246 47 V C 1.867 178.022 176.094 0.101 0.000 1.046 47 V CA 0.366 62.789 62.300 0.206 0.000 1.053 47 V CB -0.394 31.679 31.823 0.418 0.000 0.679 47 V HN 0.182 nan 8.190 nan 0.000 0.458 48 I N 2.567 123.177 120.570 0.066 0.000 3.264 48 I HA 0.057 4.227 4.170 -0.000 0.000 0.310 48 I C 1.767 177.846 176.117 -0.063 0.000 1.072 48 I CA 0.659 61.937 61.300 -0.036 0.000 1.422 48 I CB -1.951 35.998 38.000 -0.084 0.000 1.068 48 I HN 0.493 nan 8.210 nan 0.000 0.635 49 G N 1.818 110.626 108.800 0.013 0.000 2.447 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.293 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.293 49 G C 0.084 175.059 174.900 0.124 0.000 0.894 49 G CA 0.264 45.389 45.100 0.042 0.000 1.066 49 G HN 0.599 nan 8.290 nan 0.000 0.503 50 Y N -0.472 119.848 120.300 0.033 0.000 2.338 50 Y HA 0.436 4.986 4.550 -0.000 0.000 0.333 50 Y C 0.511 176.428 175.900 0.028 0.000 0.968 50 Y CA -1.234 56.886 58.100 0.033 0.000 1.123 50 Y CB 1.461 39.941 38.460 0.033 0.000 1.165 50 Y HN 0.008 nan 8.280 nan 0.000 0.452 51 K N 1.928 122.408 120.400 0.134 0.000 2.258 51 K HA 0.635 4.955 4.320 -0.000 0.000 0.236 51 K C 0.245 176.810 176.600 -0.058 0.000 1.008 51 K CA 0.326 56.634 56.287 0.034 0.000 0.869 51 K CB 1.797 34.324 32.500 0.044 0.000 1.171 51 K HN 0.914 nan 8.250 nan 0.000 0.447 52 G N 0.757 109.535 108.800 -0.036 0.000 2.528 52 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.262 52 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.262 52 G C 0.796 175.652 174.900 -0.073 0.000 1.200 52 G CA 0.540 45.608 45.100 -0.053 0.000 0.951 52 G HN 0.634 nan 8.290 nan 0.000 0.566 53 S N 0.485 116.130 115.700 -0.091 0.000 2.374 53 S HA -0.041 4.429 4.470 -0.000 0.000 0.207 53 S C 2.076 176.575 174.600 -0.168 0.000 1.042 53 S CA 1.990 60.137 58.200 -0.087 0.000 1.034 53 S CB -0.510 62.648 63.200 -0.071 0.000 1.018 53 S HN 1.355 nan 8.310 nan 0.000 0.419 54 R N 1.803 122.133 120.500 -0.283 0.000 2.304 54 R HA -0.314 4.026 4.340 -0.000 0.000 0.172 54 R C 1.709 177.773 176.300 -0.394 0.000 0.796 54 R CA 2.547 58.279 56.100 -0.614 0.000 0.204 54 R CB -2.056 27.494 30.300 -1.251 0.000 0.581 54 R HN 0.733 nan 8.270 nan 0.000 0.227 55 K N -0.406 119.852 120.400 -0.236 0.000 2.206 55 K HA -0.186 4.134 4.320 -0.000 0.000 0.211 55 K C 1.482 178.130 176.600 0.080 0.000 1.047 55 K CA 1.746 58.111 56.287 0.131 0.000 0.933 55 K CB -0.561 31.980 32.500 0.069 0.000 0.721 55 K HN 0.552 nan 8.250 nan 0.000 0.471 56 G N 1.812 110.609 108.800 -0.005 0.000 3.343 56 G HA2 0.111 4.071 3.960 -0.000 0.000 0.264 56 G HA3 0.111 4.071 3.960 -0.000 0.000 0.264 56 G C -0.787 174.122 174.900 0.016 0.000 0.884 56 G CA -0.218 44.877 45.100 -0.009 0.000 1.916 56 G HN 0.122 nan 8.290 nan 0.000 0.618 57 T N 1.044 115.642 114.554 0.073 0.000 2.886 57 T HA 0.550 4.900 4.350 -0.000 0.000 0.292 57 T C -1.489 173.279 174.700 0.113 0.000 1.012 57 T CA -1.794 60.380 62.100 0.124 0.000 0.982 57 T CB 2.577 71.602 68.868 0.261 0.000 1.018 57 T HN 0.019 nan 8.240 nan 0.000 0.451 58 P HA -0.146 nan 4.420 nan 0.000 0.220 58 P C 0.913 178.277 177.300 0.106 0.000 1.144 58 P CA 0.912 64.049 63.100 0.062 0.000 0.800 58 P CB 0.012 31.749 31.700 0.062 0.000 0.772 59 Y N 1.895 122.218 120.300 0.039 0.000 2.079 59 Y HA -0.094 4.456 4.550 -0.000 0.000 0.267 59 Y C 2.770 178.698 175.900 0.046 0.000 1.104 59 Y CA 1.838 59.968 58.100 0.050 0.000 1.086 59 Y CB -1.366 37.145 38.460 0.084 0.000 0.989 59 Y HN -0.041 nan 8.280 nan 0.000 0.477 60 A N 1.043 123.847 122.820 -0.026 0.000 1.954 60 A HA -0.346 3.974 4.320 -0.000 0.000 0.222 60 A C 2.448 179.937 177.584 -0.159 0.000 1.199 60 A CA 3.067 55.014 52.037 -0.150 0.000 0.657 60 A CB -1.837 17.282 19.000 0.200 0.000 0.823 60 A HN 0.802 nan 8.150 nan 0.000 0.463 61 A N -0.180 122.603 122.820 -0.062 0.000 1.882 61 A HA -0.391 3.929 4.320 -0.000 0.000 0.220 61 A C 2.195 179.719 177.584 -0.100 0.000 1.253 61 A CA 3.046 55.043 52.037 -0.066 0.000 0.664 61 A CB -0.918 18.058 19.000 -0.041 0.000 0.838 61 A HN 0.795 nan 8.150 nan 0.000 0.460 62 Q N 0.237 119.965 119.800 -0.120 0.000 2.103 62 Q HA -0.262 4.078 4.340 -0.000 0.000 0.213 62 Q C 2.086 177.984 176.000 -0.169 0.000 1.008 62 Q CA 2.482 58.206 55.803 -0.132 0.000 0.879 62 Q CB -0.906 27.738 28.738 -0.156 0.000 0.946 62 Q HN 0.699 nan 8.270 nan 0.000 0.413 63 L N 0.411 121.471 121.223 -0.271 0.000 1.943 63 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 63 L C 2.637 179.430 176.870 -0.128 0.000 1.074 63 L CA 2.019 56.721 54.840 -0.231 0.000 0.759 63 L CB -0.797 41.075 42.059 -0.313 0.000 0.888 63 L HN 0.399 nan 8.230 nan 0.000 0.433 64 A N -0.362 122.399 122.820 -0.098 0.000 1.948 64 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 64 A C 2.383 179.957 177.584 -0.017 0.000 1.177 64 A CA 1.992 54.013 52.037 -0.027 0.000 0.636 64 A CB -0.988 18.015 19.000 0.006 0.000 0.815 64 A HN 0.667 nan 8.150 nan 0.000 0.449 65 A N 0.218 123.014 122.820 -0.039 0.000 1.859 65 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 65 A C 2.136 179.704 177.584 -0.027 0.000 1.209 65 A CA 1.771 53.792 52.037 -0.027 0.000 0.639 65 A CB -0.954 18.022 19.000 -0.040 0.000 0.835 65 A HN 0.539 nan 8.150 nan 0.000 0.450 66 L N -0.717 120.478 121.223 -0.047 0.000 1.997 66 L HA -0.351 3.989 4.340 -0.000 0.000 0.227 66 L C 2.525 179.375 176.870 -0.035 0.000 1.087 66 L CA 2.254 57.067 54.840 -0.045 0.000 0.797 66 L CB -1.217 40.803 42.059 -0.065 0.000 0.902 66 L HN 0.519 nan 8.230 nan 0.000 0.441 67 D N -0.107 120.271 120.400 -0.037 0.000 2.156 67 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 67 D C 2.098 178.384 176.300 -0.023 0.000 0.998 67 D CA 1.995 55.976 54.000 -0.031 0.000 0.842 67 D CB 0.089 40.874 40.800 -0.024 0.000 0.974 67 D HN 0.350 nan 8.370 nan 0.000 0.447 68 A N 1.155 123.978 122.820 0.005 0.000 1.954 68 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 68 A C 2.332 179.909 177.584 -0.010 0.000 1.199 68 A CA 3.199 55.247 52.037 0.017 0.000 0.657 68 A CB -0.909 18.125 19.000 0.057 0.000 0.823 68 A HN 0.399 nan 8.150 nan 0.000 0.463 69 A N -0.328 122.484 122.820 -0.013 0.000 1.828 69 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 69 A C 2.013 179.584 177.584 -0.022 0.000 1.203 69 A CA 2.120 54.147 52.037 -0.018 0.000 0.614 69 A CB -0.645 18.345 19.000 -0.017 0.000 0.844 69 A HN 0.482 nan 8.150 nan 0.000 0.445 70 K N 0.559 120.945 120.400 -0.023 0.000 2.077 70 K HA -0.249 4.072 4.320 -0.000 0.000 0.213 70 K C 1.896 178.485 176.600 -0.018 0.000 1.051 70 K CA 2.260 58.535 56.287 -0.020 0.000 0.929 70 K CB -0.313 32.172 32.500 -0.024 0.000 0.715 70 K HN 0.610 nan 8.250 nan 0.000 0.451 71 K N 0.396 120.776 120.400 -0.033 0.000 1.978 71 K HA -0.131 4.189 4.320 -0.000 0.000 0.214 71 K C 2.343 178.915 176.600 -0.047 0.000 1.049 71 K CA 1.396 57.657 56.287 -0.044 0.000 0.939 71 K CB -0.543 31.904 32.500 -0.087 0.000 0.721 71 K HN 0.199 nan 8.250 nan 0.000 0.441 72 A N 2.045 124.827 122.820 -0.063 0.000 1.944 72 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 72 A C 2.232 179.799 177.584 -0.028 0.000 1.237 72 A CA 2.656 54.655 52.037 -0.064 0.000 0.668 72 A CB -0.703 18.276 19.000 -0.036 0.000 0.830 72 A HN 0.239 nan 8.150 nan 0.000 0.471 73 M N -0.897 118.700 119.600 -0.005 0.000 2.086 73 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 73 M C 2.525 178.855 176.300 0.050 0.000 1.067 73 M CA 1.457 56.767 55.300 0.016 0.000 1.116 73 M CB -2.166 30.439 32.600 0.009 0.000 1.348 73 M HN 0.512 nan 8.290 nan 0.000 0.407 74 A N 0.354 123.211 122.820 0.062 0.000 1.887 74 A HA -0.220 4.100 4.320 -0.000 0.000 0.225 74 A C 0.958 178.678 177.584 0.225 0.000 1.464 74 A CA 1.841 53.956 52.037 0.130 0.000 0.717 74 A CB -1.375 17.727 19.000 0.169 0.000 0.848 74 A HN 0.405 nan 8.150 nan 0.000 0.477 75 Y N -1.305 118.985 120.300 -0.017 0.000 2.340 75 Y HA 0.476 5.026 4.550 -0.000 0.000 0.327 75 Y C 1.555 177.451 175.900 -0.006 0.000 1.321 75 Y CA -1.338 56.755 58.100 -0.011 0.000 1.433 75 Y CB -0.369 38.086 38.460 -0.009 0.000 1.373 75 Y HN 0.260 nan 8.280 nan 0.000 0.538 76 G N 2.229 111.146 108.800 0.196 0.000 2.595 76 G HA2 0.269 4.229 3.960 -0.000 0.000 0.287 76 G HA3 0.269 4.229 3.960 -0.000 0.000 0.287 76 G C -0.206 174.738 174.900 0.073 0.000 0.660 76 G CA 0.250 45.410 45.100 0.101 0.000 2.101 76 G HN 0.295 nan 8.290 nan 0.000 0.529 77 M N 0.150 119.781 119.600 0.051 0.000 2.790 77 M HA 0.235 4.715 4.480 -0.000 0.000 0.272 77 M C -0.503 175.802 176.300 0.009 0.000 1.168 77 M CA -0.487 54.825 55.300 0.021 0.000 0.829 77 M CB 2.238 34.837 32.600 -0.003 0.000 1.675 77 M HN 0.488 nan 8.290 nan 0.000 0.505 78 Q N -1.272 118.529 119.800 0.003 0.000 1.275 78 Q HA 0.104 4.444 4.340 -0.000 0.000 0.133 78 Q C 0.029 176.028 176.000 -0.002 0.000 0.604 78 Q CA 0.322 56.124 55.803 -0.001 0.000 0.612 78 Q CB -0.569 28.170 28.738 0.002 0.000 1.072 78 Q HN 0.554 nan 8.270 nan 0.000 0.327 79 S N 1.121 116.822 115.700 0.002 0.000 2.531 79 S HA 0.677 5.147 4.470 -0.000 0.000 0.279 79 S C -0.329 174.270 174.600 -0.002 0.000 1.305 79 S CA -0.067 58.133 58.200 0.000 0.000 1.058 79 S CB 0.640 63.842 63.200 0.004 0.000 0.899 79 S HN 0.360 nan 8.310 nan 0.000 0.493 80 V N 4.073 123.983 119.914 -0.008 0.000 3.077 80 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 80 V C -1.375 174.702 176.094 -0.028 0.000 1.276 80 V CA -0.925 61.367 62.300 -0.013 0.000 0.993 80 V CB 2.683 34.497 31.823 -0.014 0.000 1.076 80 V HN 0.959 nan 8.190 nan 0.000 0.434 81 D N 1.833 122.210 120.400 -0.040 0.000 2.198 81 D HA 0.573 5.213 4.640 -0.000 0.000 0.245 81 D C -0.662 175.563 176.300 -0.124 0.000 1.079 81 D CA 0.077 54.037 54.000 -0.066 0.000 0.854 81 D CB 1.986 42.752 40.800 -0.058 0.000 1.148 81 D HN 0.254 nan 8.370 nan 0.000 0.456 82 V N 4.193 124.030 119.914 -0.128 0.000 2.427 82 V HA 0.349 4.469 4.120 -0.000 0.000 0.286 82 V C -0.102 175.857 176.094 -0.226 0.000 1.034 82 V CA -0.615 61.578 62.300 -0.177 0.000 0.893 82 V CB 1.246 33.006 31.823 -0.105 0.000 0.982 82 V HN 0.428 nan 8.190 nan 0.000 0.452 83 I N 5.618 125.957 120.570 -0.384 0.000 2.428 83 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 83 I C 0.025 176.037 176.117 -0.174 0.000 0.985 83 I CA -0.185 60.894 61.300 -0.369 0.000 1.260 83 I CB 1.858 39.364 38.000 -0.824 0.000 1.389 83 I HN 0.474 nan 8.210 nan 0.000 0.484 84 V N 4.542 124.409 119.914 -0.078 0.000 2.347 84 V HA 0.695 4.815 4.120 -0.000 0.000 0.280 84 V C -0.335 175.780 176.094 0.034 0.000 1.021 84 V CA -0.567 61.726 62.300 -0.012 0.000 0.847 84 V CB 1.184 33.003 31.823 -0.007 0.000 0.990 84 V HN 0.567 nan 8.190 nan 0.000 0.444 85 R N 4.230 124.776 120.500 0.077 0.000 2.337 85 R HA 0.712 5.052 4.340 -0.000 0.000 0.319 85 R C 0.729 177.101 176.300 0.120 0.000 0.954 85 R CA 0.314 56.470 56.100 0.093 0.000 0.840 85 R CB 0.865 31.235 30.300 0.117 0.000 1.164 85 R HN 1.584 nan 8.270 nan 0.000 0.472 86 G N 2.256 111.108 108.800 0.087 0.000 2.682 86 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.256 86 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.256 86 G C -0.460 174.529 174.900 0.148 0.000 1.333 86 G CA -0.003 45.169 45.100 0.121 0.000 0.904 86 G HN 0.592 nan 8.290 nan 0.000 0.569 87 T N -0.588 114.110 114.554 0.239 0.000 2.922 87 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 87 T C 0.690 175.429 174.700 0.064 0.000 1.005 87 T CA 0.342 62.607 62.100 0.274 0.000 1.061 87 T CB 1.874 71.074 68.868 0.552 0.000 1.007 87 T HN 1.788 nan 8.240 nan 0.000 0.502 88 G N 0.019 108.755 108.800 -0.106 0.000 2.322 88 G HA2 0.508 4.468 3.960 -0.000 0.000 0.309 88 G HA3 0.508 4.468 3.960 -0.000 0.000 0.309 88 G C 0.542 175.028 174.900 -0.690 0.000 1.121 88 G CA -0.966 43.938 45.100 -0.326 0.000 0.886 88 G HN 1.049 nan 8.290 nan 0.000 0.447 89 A N 1.982 124.192 122.820 -1.017 0.000 2.478 89 A HA 0.519 4.839 4.320 -0.000 0.000 0.239 89 A C 1.519 178.928 177.584 -0.292 0.000 1.480 89 A CA 0.546 52.036 52.037 -0.911 0.000 1.308 89 A CB -0.857 17.798 19.000 -0.574 0.000 0.899 89 A HN 2.126 nan 8.150 nan 0.000 0.600 90 G N -0.443 108.233 108.800 -0.207 0.000 2.223 90 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.200 90 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.200 90 G C 0.718 175.572 174.900 -0.075 0.000 1.061 90 G CA 0.219 45.278 45.100 -0.069 0.000 0.790 90 G HN 0.574 nan 8.290 nan 0.000 0.498 91 R N -0.075 120.361 120.500 -0.107 0.000 2.133 91 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 91 R C 1.972 178.251 176.300 -0.035 0.000 1.151 91 R CA 2.383 58.438 56.100 -0.075 0.000 0.971 91 R CB -0.051 30.220 30.300 -0.047 0.000 0.866 91 R HN 0.423 nan 8.270 nan 0.000 0.447 92 E N 0.754 120.945 120.200 -0.015 0.000 2.004 92 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 92 E C 1.843 178.443 176.600 0.001 0.000 0.981 92 E CA 1.618 58.017 56.400 -0.001 0.000 0.842 92 E CB -0.474 29.233 29.700 0.013 0.000 0.796 92 E HN 0.305 nan 8.360 nan 0.000 0.477 93 Q N 0.116 119.926 119.800 0.016 0.000 2.274 93 Q HA -0.340 4.000 4.340 -0.000 0.000 0.217 93 Q C 1.950 177.951 176.000 0.000 0.000 1.008 93 Q CA 1.857 57.675 55.803 0.025 0.000 0.925 93 Q CB -0.520 28.255 28.738 0.062 0.000 0.957 93 Q HN 0.375 nan 8.270 nan 0.000 0.416 94 A N 1.313 124.124 122.820 -0.014 0.000 1.829 94 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 94 A C 2.051 179.619 177.584 -0.027 0.000 1.207 94 A CA 1.655 53.673 52.037 -0.033 0.000 0.622 94 A CB -0.934 18.040 19.000 -0.044 0.000 0.846 94 A HN 0.339 nan 8.150 nan 0.000 0.447 95 I N -0.920 119.636 120.570 -0.023 0.000 2.315 95 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 95 I C 2.682 178.790 176.117 -0.015 0.000 1.125 95 I CA 1.895 63.183 61.300 -0.020 0.000 1.392 95 I CB -0.408 37.581 38.000 -0.018 0.000 1.065 95 I HN 0.336 nan 8.210 nan 0.000 0.424 96 R N 1.461 121.955 120.500 -0.009 0.000 2.070 96 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 96 R C 2.432 178.727 176.300 -0.008 0.000 1.138 96 R CA 1.831 57.928 56.100 -0.004 0.000 0.936 96 R CB -0.690 29.613 30.300 0.004 0.000 0.839 96 R HN 0.336 nan 8.270 nan 0.000 0.429 97 A N 0.928 123.740 122.820 -0.013 0.000 1.917 97 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 97 A C 2.186 179.758 177.584 -0.019 0.000 1.182 97 A CA 1.868 53.893 52.037 -0.020 0.000 0.633 97 A CB -0.882 18.096 19.000 -0.036 0.000 0.819 97 A HN 0.365 nan 8.150 nan 0.000 0.448 98 L N -1.066 120.144 121.223 -0.020 0.000 1.976 98 L HA -0.378 3.962 4.340 -0.000 0.000 0.223 98 L C 2.968 179.829 176.870 -0.016 0.000 1.081 98 L CA 2.403 57.232 54.840 -0.019 0.000 0.784 98 L CB -1.220 40.826 42.059 -0.021 0.000 0.896 98 L HN 0.526 nan 8.230 nan 0.000 0.438 99 Q N 0.003 119.795 119.800 -0.014 0.000 2.020 99 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 99 Q C 2.399 178.393 176.000 -0.009 0.000 0.982 99 Q CA 1.589 57.386 55.803 -0.012 0.000 0.838 99 Q CB -0.557 28.176 28.738 -0.009 0.000 0.899 99 Q HN 0.543 nan 8.270 nan 0.000 0.423 100 A N 1.016 123.831 122.820 -0.008 0.000 1.944 100 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 100 A C 2.043 179.622 177.584 -0.007 0.000 1.237 100 A CA 2.114 54.147 52.037 -0.006 0.000 0.668 100 A CB -0.939 18.058 19.000 -0.005 0.000 0.830 100 A HN 0.330 nan 8.150 nan 0.000 0.471 101 S N -0.884 114.810 115.700 -0.010 0.000 2.699 101 S HA 0.398 4.868 4.470 -0.000 0.000 0.251 101 S C 1.506 176.100 174.600 -0.009 0.000 1.179 101 S CA 0.756 58.950 58.200 -0.010 0.000 1.200 101 S CB -1.446 61.746 63.200 -0.014 0.000 0.848 101 S HN 1.262 nan 8.310 nan 0.000 0.472 102 G N 2.808 111.604 108.800 -0.008 0.000 3.515 102 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.339 102 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.339 102 G C 0.825 175.720 174.900 -0.008 0.000 1.554 102 G CA 1.179 46.275 45.100 -0.007 0.000 1.684 102 G HN 1.091 nan 8.290 nan 0.000 1.168 103 L N -0.469 120.750 121.223 -0.007 0.000 3.851 103 L HA -0.241 4.099 4.340 -0.000 0.000 0.438 103 L C 0.698 177.565 176.870 -0.006 0.000 1.171 103 L CA 1.028 55.865 54.840 -0.006 0.000 0.895 103 L CB -1.348 40.706 42.059 -0.008 0.000 1.800 103 L HN 0.957 nan 8.230 nan 0.000 0.960 104 Q N -0.316 119.481 119.800 -0.005 0.000 2.371 104 Q HA -0.135 4.205 4.340 -0.000 0.000 0.312 104 Q C -0.502 175.493 176.000 -0.009 0.000 1.378 104 Q CA 0.728 56.528 55.803 -0.005 0.000 0.744 104 Q CB -1.113 27.623 28.738 -0.004 0.000 1.042 104 Q HN 0.294 nan 8.270 nan 0.000 0.344 105 V N 4.693 124.601 119.914 -0.009 0.000 2.054 105 V HA 0.023 4.143 4.120 -0.000 0.000 0.243 105 V C 1.709 177.794 176.094 -0.014 0.000 1.480 105 V CA 1.000 63.293 62.300 -0.013 0.000 1.440 105 V CB 0.141 31.957 31.823 -0.011 0.000 1.489 105 V HN 0.384 nan 8.190 nan 0.000 0.502 106 K N 1.864 122.255 120.400 -0.015 0.000 2.345 106 K HA -0.007 4.313 4.320 -0.000 0.000 0.247 106 K C 0.988 177.576 176.600 -0.019 0.000 0.935 106 K CA 0.977 57.254 56.287 -0.016 0.000 1.019 106 K CB 0.063 32.554 32.500 -0.016 0.000 1.182 106 K HN 0.639 nan 8.250 nan 0.000 0.677 107 S N -0.625 115.060 115.700 -0.024 0.000 2.768 107 S HA 0.628 5.098 4.470 -0.000 0.000 0.300 107 S C -0.043 174.533 174.600 -0.041 0.000 1.122 107 S CA -0.974 57.209 58.200 -0.027 0.000 0.995 107 S CB 1.248 64.435 63.200 -0.023 0.000 1.195 107 S HN 0.432 nan 8.310 nan 0.000 0.547 108 I N 0.654 121.199 120.570 -0.041 0.000 2.692 108 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 108 I C -1.390 174.698 176.117 -0.048 0.000 1.200 108 I CA -0.957 60.311 61.300 -0.054 0.000 1.036 108 I CB 2.305 40.277 38.000 -0.047 0.000 1.258 108 I HN 0.392 nan 8.210 nan 0.000 0.421 109 V N 2.537 122.411 119.914 -0.065 0.000 2.630 109 V HA 0.351 4.471 4.120 -0.000 0.000 0.305 109 V C -0.524 175.547 176.094 -0.038 0.000 1.046 109 V CA -0.608 61.663 62.300 -0.048 0.000 0.934 109 V CB 2.028 33.819 31.823 -0.054 0.000 1.003 109 V HN 0.791 nan 8.190 nan 0.000 0.451 110 D N 1.268 121.657 120.400 -0.018 0.000 2.373 110 D HA 0.416 5.056 4.640 -0.000 0.000 0.227 110 D C -0.004 176.298 176.300 0.003 0.000 1.091 110 D CA -0.155 53.842 54.000 -0.005 0.000 0.840 110 D CB 1.649 42.450 40.800 0.001 0.000 1.060 110 D HN 0.681 nan 8.370 nan 0.000 0.502 111 D N 1.294 121.699 120.400 0.009 0.000 3.195 111 D HA 0.053 4.693 4.640 -0.000 0.000 0.245 111 D C -0.069 176.245 176.300 0.023 0.000 1.462 111 D CA 0.116 54.128 54.000 0.019 0.000 1.259 111 D CB 0.431 41.248 40.800 0.028 0.000 1.199 111 D HN 0.344 nan 8.370 nan 0.000 0.345 112 T N 2.958 117.528 114.554 0.027 0.000 3.398 112 T HA -0.125 4.225 4.350 -0.000 0.000 0.408 112 T C -2.484 172.228 174.700 0.020 0.000 0.769 112 T CA 0.636 62.754 62.100 0.029 0.000 2.018 112 T CB -1.273 67.618 68.868 0.039 0.000 1.703 112 T HN 0.298 nan 8.240 nan 0.000 0.639 113 P HA 0.097 nan 4.420 nan 0.000 0.242 113 P C 0.397 177.701 177.300 0.006 0.000 1.116 113 P CA 0.136 63.241 63.100 0.007 0.000 0.954 113 P CB 0.264 31.961 31.700 -0.005 0.000 0.908 114 V N 6.234 126.163 119.914 0.026 0.000 2.834 114 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 114 V C -1.120 175.014 176.094 0.067 0.000 1.066 114 V CA -1.408 60.913 62.300 0.035 0.000 1.052 114 V CB 0.328 32.177 31.823 0.043 0.000 1.021 114 V HN 0.457 nan 8.190 nan 0.000 0.480 115 P HA 0.270 nan 4.420 nan 0.000 0.323 115 P C -0.514 176.933 177.300 0.244 0.000 1.435 115 P CA 0.356 63.499 63.100 0.070 0.000 0.853 115 P CB 0.192 31.899 31.700 0.012 0.000 2.066 116 H N -3.396 115.655 119.070 -0.033 0.000 3.568 116 H HA 0.123 4.679 4.556 -0.000 0.000 0.271 116 H C -1.136 174.177 175.328 -0.025 0.000 1.078 116 H CA -0.271 55.762 56.048 -0.025 0.000 1.128 116 H CB -0.687 29.063 29.762 -0.020 0.000 2.646 116 H HN 0.222 nan 8.280 nan 0.000 0.840 117 N N 0.092 118.829 118.700 0.062 0.000 2.846 117 N HA -0.087 4.653 4.740 -0.000 0.000 0.262 117 N C 0.878 176.403 175.510 0.025 0.000 1.137 117 N CA 0.880 53.941 53.050 0.019 0.000 0.666 117 N CB -1.270 37.219 38.487 0.003 0.000 0.945 117 N HN 0.622 nan 8.380 nan 0.000 0.567 118 G N -1.395 107.413 108.800 0.013 0.000 2.748 118 G HA2 0.353 4.313 3.960 -0.000 0.000 0.204 118 G HA3 0.353 4.313 3.960 -0.000 0.000 0.204 118 G C 0.426 175.321 174.900 -0.008 0.000 1.095 118 G CA 0.873 45.976 45.100 0.005 0.000 0.775 118 G HN 0.941 nan 8.290 nan 0.000 0.531 119 C N -0.477 118.812 119.300 -0.018 0.000 3.006 119 C HA 0.716 5.176 4.460 -0.000 0.000 0.359 119 C C -0.175 174.796 174.990 -0.031 0.000 1.103 119 C CA -1.941 57.065 59.018 -0.021 0.000 1.286 119 C CB 0.795 28.522 27.740 -0.022 0.000 1.694 119 C HN 0.292 nan 8.230 nan 0.000 0.511 120 R N 2.214 122.703 120.500 -0.017 0.000 2.694 120 R HA 0.529 4.869 4.340 -0.000 0.000 0.268 120 R C -1.455 174.835 176.300 -0.016 0.000 1.061 120 R CA -0.260 55.833 56.100 -0.013 0.000 1.133 120 R CB 0.610 30.915 30.300 0.008 0.000 1.020 120 R HN 0.721 nan 8.270 nan 0.000 0.475 121 P HA 0.204 nan 4.420 nan 0.000 0.338 121 P C -1.022 176.374 177.300 0.160 0.000 1.308 121 P CA -0.477 62.629 63.100 0.010 0.000 0.753 121 P CB 0.750 32.376 31.700 -0.123 0.000 1.579 122 K N -0.738 119.874 120.400 0.353 0.000 2.106 122 K HA 0.213 4.533 4.320 -0.000 0.000 0.246 122 K C 1.365 178.089 176.600 0.206 0.000 0.987 122 K CA -0.717 55.718 56.287 0.246 0.000 0.904 122 K CB 1.026 33.666 32.500 0.233 0.000 1.071 122 K HN 0.257 nan 8.250 nan 0.000 0.453 123 K N 1.728 122.173 120.400 0.075 0.000 2.023 123 K HA -0.369 3.951 4.320 -0.000 0.000 0.227 123 K C 1.823 178.405 176.600 -0.031 0.000 1.054 123 K CA 2.260 58.559 56.287 0.021 0.000 0.977 123 K CB -0.144 32.347 32.500 -0.014 0.000 0.733 123 K HN 0.504 nan 8.250 nan 0.000 0.451 124 K N -0.556 119.735 120.400 -0.182 0.000 2.108 124 K HA -0.219 4.101 4.320 -0.000 0.000 0.219 124 K C 1.197 177.628 176.600 -0.281 0.000 1.054 124 K CA 2.496 58.553 56.287 -0.382 0.000 0.945 124 K CB -0.276 31.749 32.500 -0.791 0.000 0.728 124 K HN 0.350 nan 8.250 nan 0.000 0.462 125 F N -1.495 118.446 119.950 -0.015 0.000 2.850 125 F HA 0.431 4.958 4.527 -0.000 0.000 0.329 125 F C 1.127 176.919 175.800 -0.013 0.000 1.182 125 F CA -0.836 57.153 58.000 -0.018 0.000 1.270 125 F CB -0.008 38.980 39.000 -0.021 0.000 0.979 125 F HN -0.148 nan 8.300 nan 0.000 0.506 126 R N 0.599 121.246 120.500 0.246 0.000 2.206 126 R HA 0.155 4.495 4.340 -0.000 0.000 0.198 126 R C 1.678 178.028 176.300 0.084 0.000 0.986 126 R CA 0.247 56.428 56.100 0.135 0.000 1.029 126 R CB 0.186 30.550 30.300 0.107 0.000 0.966 126 R HN 0.063 nan 8.270 nan 0.000 0.487 127 K N 0.864 121.309 120.400 0.075 0.000 2.442 127 K HA 0.034 4.354 4.320 -0.000 0.000 0.198 127 K C 1.594 178.221 176.600 0.045 0.000 1.042 127 K CA 0.608 56.917 56.287 0.036 0.000 0.958 127 K CB 0.019 32.522 32.500 0.004 0.000 0.766 127 K HN 0.104 nan 8.250 nan 0.000 0.474 128 A N 0.884 123.752 122.820 0.080 0.000 1.823 128 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 128 A C 0.628 178.233 177.584 0.036 0.000 1.227 128 A CA 1.427 53.503 52.037 0.065 0.000 0.616 128 A CB -0.307 18.741 19.000 0.080 0.000 0.874 128 A HN 0.281 nan 8.150 nan 0.000 0.455 129 S N 0.000 115.719 115.700 0.032 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.211 58.200 0.018 0.000 1.107 129 S CB 0.000 63.208 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517