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 3oi0_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 0.000 176.583 176.600 -0.028 0.000 0.988 11 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 11 K CB 0.000 32.501 32.500 0.002 0.000 1.064 12 R N 1.942 122.446 120.500 0.006 0.000 2.349 12 R HA 0.276 4.616 4.340 0.000 0.000 0.299 12 R C -1.116 175.209 176.300 0.041 0.000 1.027 12 R CA 0.019 56.130 56.100 0.019 0.000 0.958 12 R CB 1.078 31.395 30.300 0.029 0.000 1.047 12 R HN 0.309 nan 8.270 nan 0.000 0.468 13 Q N 2.486 122.306 119.800 0.033 0.000 2.397 13 Q HA 0.515 4.855 4.340 0.000 0.000 0.275 13 Q C -1.452 174.577 176.000 0.049 0.000 1.090 13 Q CA -1.125 54.713 55.803 0.057 0.000 0.809 13 Q CB 2.948 31.705 28.738 0.031 0.000 1.362 13 Q HN 0.518 nan 8.270 nan 0.000 0.431 14 V N -2.393 117.557 119.914 0.061 0.000 2.932 14 V HA 0.806 4.926 4.120 0.000 0.000 0.307 14 V C -0.298 175.822 176.094 0.044 0.000 1.147 14 V CA -0.524 61.801 62.300 0.043 0.000 0.951 14 V CB 1.503 33.348 31.823 0.037 0.000 1.031 14 V HN 0.899 nan 8.190 nan 0.000 0.426 15 A N 2.235 125.074 122.820 0.031 0.000 2.238 15 A HA 0.430 4.750 4.320 0.000 0.000 0.210 15 A C 1.258 178.852 177.584 0.017 0.000 1.179 15 A CA 0.859 52.912 52.037 0.026 0.000 0.827 15 A CB -0.068 18.944 19.000 0.020 0.000 0.856 15 A HN 1.230 nan 8.150 nan 0.000 0.488 16 S N -0.013 115.697 115.700 0.016 0.000 2.434 16 S HA 0.587 5.057 4.470 0.000 0.000 0.318 16 S C 0.442 175.047 174.600 0.009 0.000 1.062 16 S CA 0.031 58.236 58.200 0.008 0.000 1.116 16 S CB 0.190 63.394 63.200 0.007 0.000 0.977 16 S HN 0.597 nan 8.310 nan 0.000 0.480 17 G N 3.532 112.332 108.800 0.001 0.000 3.291 17 G HA2 0.736 4.696 3.960 0.000 0.000 0.173 17 G HA3 0.736 4.696 3.960 0.000 0.000 0.173 17 G C -1.053 173.833 174.900 -0.024 0.000 1.099 17 G CA -0.698 44.403 45.100 0.001 0.000 0.794 17 G HN 0.631 nan 8.290 nan 0.000 0.651 18 R N -1.831 118.648 120.500 -0.035 0.000 2.634 18 R HA 0.623 4.963 4.340 0.000 0.000 0.263 18 R C -1.717 174.515 176.300 -0.113 0.000 1.060 18 R CA -0.119 55.914 56.100 -0.112 0.000 0.898 18 R CB 2.145 32.374 30.300 -0.118 0.000 1.253 18 R HN 0.970 nan 8.270 nan 0.000 0.461 19 A N 2.631 125.319 122.820 -0.220 0.000 2.402 19 A HA 0.604 4.924 4.320 0.000 0.000 0.291 19 A C -1.841 175.633 177.584 -0.184 0.000 1.051 19 A CA -0.405 51.563 52.037 -0.115 0.000 0.716 19 A CB 0.713 19.677 19.000 -0.060 0.000 1.223 19 A HN 0.589 nan 8.150 nan 0.000 0.425 20 Y N 1.181 121.493 120.300 0.020 0.000 2.420 20 Y HA 0.666 5.216 4.550 0.000 0.000 0.334 20 Y C -0.185 175.737 175.900 0.035 0.000 1.094 20 Y CA -0.544 57.566 58.100 0.016 0.000 1.126 20 Y CB 2.042 40.502 38.460 -0.002 0.000 1.217 20 Y HN 0.522 nan 8.280 nan 0.000 0.462 21 I N 2.692 123.399 120.570 0.228 0.000 2.418 21 I HA 0.212 4.382 4.170 0.000 0.000 0.287 21 I C -0.963 175.280 176.117 0.209 0.000 1.008 21 I CA -0.602 60.799 61.300 0.169 0.000 1.104 21 I CB 1.166 39.229 38.000 0.105 0.000 1.264 21 I HN 0.494 nan 8.210 nan 0.000 0.438 22 H N 5.768 124.883 119.070 0.074 0.000 2.718 22 H HA 0.733 5.289 4.556 0.000 0.000 0.295 22 H C -0.717 174.632 175.328 0.034 0.000 1.051 22 H CA -1.019 55.059 56.048 0.051 0.000 1.260 22 H CB 1.364 31.154 29.762 0.046 0.000 1.403 22 H HN 0.604 nan 8.280 nan 0.000 0.488 23 A N 4.369 127.230 122.820 0.068 0.000 2.736 23 A HA 0.393 4.713 4.320 0.000 0.000 0.335 23 A C 0.213 177.688 177.584 -0.180 0.000 1.446 23 A CA -0.354 51.645 52.037 -0.064 0.000 1.028 23 A CB -0.137 18.832 19.000 -0.052 0.000 1.154 23 A HN 0.550 nan 8.150 nan 0.000 0.507 24 S N 1.138 116.710 115.700 -0.213 0.000 2.616 24 S HA 0.476 4.946 4.470 0.000 0.000 0.277 24 S C 0.880 175.427 174.600 -0.088 0.000 1.234 24 S CA -0.435 57.676 58.200 -0.148 0.000 1.028 24 S CB 0.263 63.371 63.200 -0.153 0.000 0.988 24 S HN 0.513 nan 8.310 nan 0.000 0.522 25 Y N 2.518 122.798 120.300 -0.033 0.000 2.224 25 Y HA -0.046 4.504 4.550 0.000 0.000 0.289 25 Y C 2.277 178.166 175.900 -0.017 0.000 1.146 25 Y CA 1.255 59.341 58.100 -0.023 0.000 1.182 25 Y CB -0.389 38.055 38.460 -0.026 0.000 0.983 25 Y HN 0.576 nan 8.280 nan 0.000 0.524 26 N N -0.245 118.551 118.700 0.161 0.000 2.463 26 N HA -0.005 4.735 4.740 0.000 0.000 0.181 26 N C -0.152 175.390 175.510 0.054 0.000 1.078 26 N CA 0.569 53.672 53.050 0.089 0.000 0.902 26 N CB -0.035 38.498 38.487 0.076 0.000 0.970 26 N HN 0.311 nan 8.380 nan 0.000 0.451 27 N N -1.372 117.347 118.700 0.033 0.000 3.545 27 N HA 0.142 4.882 4.740 0.000 0.000 0.227 27 N C -1.967 173.537 175.510 -0.011 0.000 1.380 27 N CA -0.185 52.879 53.050 0.023 0.000 0.892 27 N CB 0.673 39.184 38.487 0.040 0.000 1.441 27 N HN -0.248 nan 8.380 nan 0.000 0.497 28 T N 1.613 116.177 114.554 0.016 0.000 2.893 28 T HA 0.750 5.100 4.350 0.000 0.000 0.291 28 T C -0.837 173.907 174.700 0.073 0.000 1.028 28 T CA -0.555 61.555 62.100 0.017 0.000 0.995 28 T CB 0.908 69.784 68.868 0.013 0.000 1.051 28 T HN 0.531 nan 8.240 nan 0.000 0.470 29 I N 1.834 122.472 120.570 0.113 0.000 2.710 29 I HA 0.677 4.847 4.170 0.000 0.000 0.290 29 I C -1.778 174.463 176.117 0.205 0.000 1.318 29 I CA -1.080 60.329 61.300 0.182 0.000 1.045 29 I CB 1.536 39.668 38.000 0.220 0.000 1.307 29 I HN 0.555 nan 8.210 nan 0.000 0.424 30 V N 2.662 122.695 119.914 0.200 0.000 2.588 30 V HA 0.736 4.856 4.120 0.000 0.000 0.304 30 V C -0.507 175.724 176.094 0.228 0.000 1.042 30 V CA -0.377 62.033 62.300 0.183 0.000 0.877 30 V CB 1.375 33.266 31.823 0.113 0.000 0.996 30 V HN 0.830 nan 8.190 nan 0.000 0.425 31 T N 5.144 119.837 114.554 0.233 0.000 2.824 31 T HA 0.709 5.059 4.350 0.000 0.000 0.282 31 T C -0.657 174.172 174.700 0.214 0.000 0.993 31 T CA -0.433 61.820 62.100 0.255 0.000 0.967 31 T CB 0.800 69.798 68.868 0.217 0.000 0.960 31 T HN 0.676 nan 8.240 nan 0.000 0.441 32 I N 5.587 126.245 120.570 0.147 0.000 2.307 32 I HA 0.308 4.478 4.170 0.000 0.000 0.289 32 I C 1.307 177.479 176.117 0.092 0.000 1.021 32 I CA -0.678 60.675 61.300 0.089 0.000 1.224 32 I CB 1.380 39.392 38.000 0.021 0.000 1.376 32 I HN 0.724 nan 8.210 nan 0.000 0.470 33 T N 1.430 116.060 114.554 0.126 0.000 2.906 33 T HA 0.513 4.863 4.350 0.000 0.000 0.283 33 T C -0.324 174.421 174.700 0.074 0.000 1.098 33 T CA -0.522 61.650 62.100 0.119 0.000 0.960 33 T CB 1.276 70.263 68.868 0.198 0.000 1.776 33 T HN 0.549 nan 8.240 nan 0.000 0.594 34 D N -1.134 119.311 120.400 0.075 0.000 2.553 34 D HA 0.493 5.133 4.640 0.000 0.000 0.249 34 D C -2.285 174.046 176.300 0.052 0.000 1.062 34 D CA -2.286 51.746 54.000 0.054 0.000 1.085 34 D CB 0.214 41.045 40.800 0.051 0.000 1.350 34 D HN 0.187 nan 8.370 nan 0.000 0.575 35 P HA -0.120 nan 4.420 nan 0.000 0.217 35 P C 0.248 177.573 177.300 0.042 0.000 1.151 35 P CA 1.357 64.475 63.100 0.030 0.000 0.849 35 P CB 0.108 31.822 31.700 0.023 0.000 0.787 36 D N -2.290 118.136 120.400 0.044 0.000 2.269 36 D HA 0.076 4.716 4.640 0.000 0.000 0.208 36 D C 1.634 177.968 176.300 0.057 0.000 0.963 36 D CA 1.527 55.552 54.000 0.042 0.000 0.864 36 D CB -0.513 40.306 40.800 0.032 0.000 0.936 36 D HN 0.207 nan 8.370 nan 0.000 0.505 37 G N -0.053 108.797 108.800 0.083 0.000 2.184 37 G HA2 -0.222 3.738 3.960 0.000 0.000 0.206 37 G HA3 -0.222 3.738 3.960 0.000 0.000 0.206 37 G C -0.093 174.849 174.900 0.070 0.000 0.995 37 G CA -0.525 44.645 45.100 0.116 0.000 0.651 37 G HN 0.267 nan 8.290 nan 0.000 0.511 38 N N 2.504 121.237 118.700 0.055 0.000 2.415 38 N HA 0.332 5.072 4.740 0.000 0.000 0.246 38 N C -2.779 172.762 175.510 0.051 0.000 1.078 38 N CA -1.182 51.890 53.050 0.038 0.000 0.942 38 N CB 1.150 39.656 38.487 0.032 0.000 1.140 38 N HN 0.093 nan 8.380 nan 0.000 0.501 39 P HA -0.078 nan 4.420 nan 0.000 0.263 39 P C 0.569 177.905 177.300 0.061 0.000 1.168 39 P CA 0.137 63.278 63.100 0.068 0.000 0.759 39 P CB 0.702 32.435 31.700 0.055 0.000 0.782 40 I N 0.704 121.298 120.570 0.040 0.000 3.039 40 I HA 0.125 4.295 4.170 0.000 0.000 0.270 40 I C 0.898 176.942 176.117 -0.123 0.000 1.150 40 I CA 1.335 62.617 61.300 -0.030 0.000 1.448 40 I CB -0.738 37.230 38.000 -0.054 0.000 1.197 40 I HN 0.282 nan 8.210 nan 0.000 0.450 41 T N 1.349 115.871 114.554 -0.054 0.000 2.749 41 T HA 0.464 4.814 4.350 0.000 0.000 0.310 41 T C -1.745 173.027 174.700 0.121 0.000 1.496 41 T CA -0.601 61.465 62.100 -0.058 0.000 1.006 41 T CB 2.711 71.418 68.868 -0.269 0.000 1.457 41 T HN 0.299 nan 8.240 nan 0.000 0.497 42 W N -0.198 121.065 121.300 -0.062 0.000 3.042 42 W HA 0.851 5.511 4.660 0.000 0.000 0.342 42 W C -1.274 175.230 176.519 -0.024 0.000 1.240 42 W CA -0.942 56.387 57.345 -0.026 0.000 1.166 42 W CB 0.948 30.401 29.460 -0.011 0.000 1.469 42 W HN 0.844 nan 8.180 nan 0.000 0.579 43 S N 0.539 116.302 115.700 0.105 0.000 2.661 43 S HA 0.762 5.232 4.470 0.000 0.000 0.268 43 S C -1.174 173.539 174.600 0.189 0.000 1.162 43 S CA 0.191 58.328 58.200 -0.105 0.000 0.817 43 S CB 1.105 64.165 63.200 -0.234 0.000 1.141 43 S HN 1.351 nan 8.310 nan 0.000 0.477 44 S N -0.213 115.552 115.700 0.109 0.000 2.627 44 S HA 0.554 5.024 4.470 0.000 0.000 0.268 44 S C 1.114 175.768 174.600 0.090 0.000 1.130 44 S CA -0.090 58.203 58.200 0.155 0.000 0.819 44 S CB 0.334 63.700 63.200 0.276 0.000 1.100 44 S HN 1.594 nan 8.310 nan 0.000 0.465 45 G N 1.143 109.999 108.800 0.094 0.000 2.649 45 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 45 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 45 G C 1.432 176.391 174.900 0.100 0.000 1.189 45 G CA 1.515 46.675 45.100 0.101 0.000 0.777 45 G HN 1.624 nan 8.290 nan 0.000 0.602 46 G N -0.171 108.695 108.800 0.109 0.000 2.448 46 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 46 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 46 G C 1.734 176.667 174.900 0.055 0.000 1.127 46 G CA 1.292 46.452 45.100 0.100 0.000 0.766 46 G HN 0.433 nan 8.290 nan 0.000 0.552 47 V N 1.807 121.733 119.914 0.020 0.000 2.427 47 V HA -0.018 4.102 4.120 0.000 0.000 0.248 47 V C 1.513 177.557 176.094 -0.084 0.000 1.051 47 V CA 0.355 62.617 62.300 -0.063 0.000 1.048 47 V CB -0.577 31.132 31.823 -0.189 0.000 0.666 47 V HN 0.197 nan 8.190 nan 0.000 0.456 48 I N 1.435 121.951 120.570 -0.091 0.000 2.836 48 I HA 0.144 4.314 4.170 0.000 0.000 0.285 48 I C 1.947 177.999 176.117 -0.108 0.000 1.174 48 I CA 0.514 61.727 61.300 -0.145 0.000 1.405 48 I CB -0.244 37.623 38.000 -0.222 0.000 1.385 48 I HN 0.229 nan 8.210 nan 0.000 0.594 49 G N 4.725 113.437 108.800 -0.147 0.000 2.601 49 G HA2 -0.233 3.727 3.960 0.000 0.000 0.214 49 G HA3 -0.233 3.727 3.960 0.000 0.000 0.214 49 G C 0.574 175.521 174.900 0.079 0.000 1.132 49 G CA 0.123 45.191 45.100 -0.053 0.000 0.761 49 G HN 0.618 nan 8.290 nan 0.000 0.550 50 Y N 0.205 120.522 120.300 0.029 0.000 2.436 50 Y HA 0.233 4.783 4.550 0.000 0.000 0.336 50 Y C 0.777 176.699 175.900 0.036 0.000 1.049 50 Y CA -0.444 57.680 58.100 0.040 0.000 1.294 50 Y CB 0.768 39.258 38.460 0.050 0.000 1.179 50 Y HN -0.092 nan 8.280 nan 0.000 0.520 51 K N 3.802 124.323 120.400 0.202 0.000 2.616 51 K HA 0.540 4.860 4.320 0.000 0.000 0.241 51 K C -0.230 176.413 176.600 0.072 0.000 0.961 51 K CA -0.080 56.276 56.287 0.115 0.000 0.942 51 K CB 0.788 33.344 32.500 0.094 0.000 1.153 51 K HN 0.927 nan 8.250 nan 0.000 0.452 52 G N 1.127 109.962 108.800 0.058 0.000 2.272 52 G HA2 -0.185 3.775 3.960 0.000 0.000 0.068 52 G HA3 -0.185 3.775 3.960 0.000 0.000 0.068 52 G C 0.144 175.060 174.900 0.025 0.000 1.073 52 G CA 0.062 45.182 45.100 0.034 0.000 1.154 52 G HN 0.423 nan 8.290 nan 0.000 0.429 53 S N 0.469 116.173 115.700 0.006 0.000 2.503 53 S HA 0.131 4.601 4.470 0.000 0.000 0.217 53 S C 1.817 176.403 174.600 -0.023 0.000 0.999 53 S CA 0.796 58.997 58.200 0.002 0.000 0.914 53 S CB 0.090 63.289 63.200 -0.002 0.000 0.782 53 S HN 0.553 nan 8.310 nan 0.000 0.520 54 R N 1.760 122.226 120.500 -0.057 0.000 2.249 54 R HA 0.052 4.392 4.340 0.000 0.000 0.230 54 R C 1.727 177.981 176.300 -0.077 0.000 1.121 54 R CA 0.869 56.877 56.100 -0.155 0.000 0.997 54 R CB -0.265 29.873 30.300 -0.270 0.000 0.867 54 R HN 0.449 nan 8.270 nan 0.000 0.465 55 K N -0.317 120.093 120.400 0.018 0.000 2.243 55 K HA 0.008 4.328 4.320 0.000 0.000 0.201 55 K C 2.028 178.661 176.600 0.055 0.000 1.051 55 K CA 0.915 57.247 56.287 0.075 0.000 0.970 55 K CB 0.187 32.736 32.500 0.082 0.000 0.755 55 K HN 0.244 nan 8.250 nan 0.000 0.465 56 G N 1.146 109.965 108.800 0.031 0.000 2.511 56 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 56 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 56 G C 0.507 175.417 174.900 0.017 0.000 1.133 56 G CA 0.115 45.228 45.100 0.023 0.000 0.792 56 G HN 0.161 nan 8.290 nan 0.000 0.539 57 T N 2.832 117.398 114.554 0.019 0.000 2.923 57 T HA 0.064 4.414 4.350 0.000 0.000 0.320 57 T C -0.860 173.875 174.700 0.057 0.000 1.074 57 T CA -0.149 61.970 62.100 0.032 0.000 1.131 57 T CB 1.508 70.393 68.868 0.028 0.000 1.058 57 T HN 0.077 nan 8.240 nan 0.000 0.535 58 P HA -0.154 nan 4.420 nan 0.000 0.216 58 P C 1.285 178.652 177.300 0.112 0.000 1.153 58 P CA 1.185 64.325 63.100 0.067 0.000 0.848 58 P CB -0.062 31.675 31.700 0.062 0.000 0.787 59 Y N 1.658 121.984 120.300 0.044 0.000 2.070 59 Y HA -0.169 4.381 4.550 0.000 0.000 0.280 59 Y C 2.640 178.618 175.900 0.130 0.000 1.148 59 Y CA 1.912 60.062 58.100 0.082 0.000 1.125 59 Y CB -1.310 37.211 38.460 0.101 0.000 0.975 59 Y HN -0.064 nan 8.280 nan 0.000 0.492 60 A N 0.863 123.777 122.820 0.157 0.000 1.884 60 A HA -0.270 4.050 4.320 0.000 0.000 0.219 60 A C 2.478 180.054 177.584 -0.015 0.000 1.197 60 A CA 2.778 54.901 52.037 0.143 0.000 0.637 60 A CB -1.746 17.434 19.000 0.300 0.000 0.827 60 A HN 0.709 nan 8.150 nan 0.000 0.450 61 A N -0.998 121.830 122.820 0.013 0.000 1.940 61 A HA -0.239 4.081 4.320 0.000 0.000 0.219 61 A C 2.200 179.757 177.584 -0.046 0.000 1.176 61 A CA 1.971 54.005 52.037 -0.004 0.000 0.631 61 A CB -0.595 18.411 19.000 0.010 0.000 0.814 61 A HN 0.741 nan 8.150 nan 0.000 0.446 62 Q N -0.359 119.394 119.800 -0.079 0.000 1.889 62 Q HA -0.172 4.168 4.340 0.000 0.000 0.211 62 Q C 2.068 177.962 176.000 -0.176 0.000 0.988 62 Q CA 1.667 57.405 55.803 -0.109 0.000 0.861 62 Q CB -0.479 28.198 28.738 -0.103 0.000 0.922 62 Q HN 0.578 nan 8.270 nan 0.000 0.425 63 L N 0.516 121.529 121.223 -0.350 0.000 2.186 63 L HA -0.350 3.990 4.340 0.000 0.000 0.221 63 L C 2.419 179.170 176.870 -0.199 0.000 1.087 63 L CA 1.726 56.357 54.840 -0.349 0.000 0.794 63 L CB -0.514 41.214 42.059 -0.552 0.000 0.893 63 L HN 0.511 nan 8.230 nan 0.000 0.442 64 A N -0.717 122.014 122.820 -0.147 0.000 1.835 64 A HA -0.182 4.138 4.320 0.000 0.000 0.215 64 A C 2.415 179.955 177.584 -0.072 0.000 1.199 64 A CA 1.771 53.754 52.037 -0.089 0.000 0.615 64 A CB -1.030 17.949 19.000 -0.035 0.000 0.838 64 A HN 0.511 nan 8.150 nan 0.000 0.444 65 A N -0.504 122.286 122.820 -0.051 0.000 2.084 65 A HA -0.054 4.266 4.320 0.000 0.000 0.221 65 A C 2.113 179.668 177.584 -0.049 0.000 1.161 65 A CA 1.523 53.540 52.037 -0.034 0.000 0.653 65 A CB -0.614 18.373 19.000 -0.022 0.000 0.802 65 A HN 0.504 nan 8.150 nan 0.000 0.457 66 L N -1.085 120.098 121.223 -0.067 0.000 1.950 66 L HA -0.197 4.143 4.340 0.000 0.000 0.210 66 L C 2.407 179.232 176.870 -0.074 0.000 1.079 66 L CA 2.027 56.827 54.840 -0.066 0.000 0.754 66 L CB -1.015 40.999 42.059 -0.076 0.000 0.889 66 L HN 0.461 nan 8.230 nan 0.000 0.433 67 D N -0.351 119.991 120.400 -0.095 0.000 2.220 67 D HA -0.241 4.399 4.640 0.000 0.000 0.198 67 D C 1.917 178.145 176.300 -0.119 0.000 1.001 67 D CA 1.431 55.364 54.000 -0.111 0.000 0.875 67 D CB 0.207 40.925 40.800 -0.138 0.000 0.921 67 D HN 0.387 nan 8.370 nan 0.000 0.454 68 A N 0.515 123.274 122.820 -0.102 0.000 1.821 68 A HA 0.116 4.436 4.320 0.000 0.000 0.215 68 A C 2.458 179.997 177.584 -0.075 0.000 1.214 68 A CA 2.107 54.089 52.037 -0.091 0.000 0.608 68 A CB -1.465 17.508 19.000 -0.043 0.000 0.862 68 A HN 0.314 nan 8.150 nan 0.000 0.448 69 A N 0.079 122.868 122.820 -0.051 0.000 1.884 69 A HA -0.301 4.019 4.320 0.000 0.000 0.219 69 A C 2.076 179.636 177.584 -0.040 0.000 1.197 69 A CA 3.018 55.031 52.037 -0.039 0.000 0.637 69 A CB -0.706 18.276 19.000 -0.030 0.000 0.827 69 A HN 0.601 nan 8.150 nan 0.000 0.450 70 K N 0.086 120.459 120.400 -0.045 0.000 2.052 70 K HA -0.230 4.090 4.320 0.000 0.000 0.215 70 K C 1.843 178.424 176.600 -0.031 0.000 1.053 70 K CA 2.445 58.710 56.287 -0.037 0.000 0.934 70 K CB -0.288 32.183 32.500 -0.049 0.000 0.717 70 K HN 0.513 nan 8.250 nan 0.000 0.450 71 K N -0.828 119.534 120.400 -0.064 0.000 2.296 71 K HA 0.055 4.375 4.320 0.000 0.000 0.200 71 K C 1.906 178.452 176.600 -0.090 0.000 1.048 71 K CA 0.775 57.018 56.287 -0.074 0.000 0.966 71 K CB 0.093 32.504 32.500 -0.149 0.000 0.754 71 K HN 0.295 nan 8.250 nan 0.000 0.466 72 A N 0.865 123.635 122.820 -0.084 0.000 2.072 72 A HA -0.009 4.311 4.320 0.000 0.000 0.216 72 A C 1.996 179.600 177.584 0.034 0.000 1.156 72 A CA 0.647 52.643 52.037 -0.067 0.000 0.701 72 A CB -0.157 18.809 19.000 -0.057 0.000 0.816 72 A HN 0.086 nan 8.150 nan 0.000 0.458 73 M N -0.395 119.226 119.600 0.035 0.000 2.175 73 M HA -0.057 4.423 4.480 0.000 0.000 0.264 73 M C 2.287 178.640 176.300 0.089 0.000 1.063 73 M CA 1.584 56.914 55.300 0.049 0.000 1.119 73 M CB -1.050 31.564 32.600 0.024 0.000 1.377 73 M HN 0.439 nan 8.290 nan 0.000 0.415 74 A N -1.261 121.638 122.820 0.130 0.000 2.239 74 A HA -0.074 4.246 4.320 0.000 0.000 0.209 74 A C 1.020 178.736 177.584 0.220 0.000 1.171 74 A CA 0.709 52.837 52.037 0.150 0.000 0.768 74 A CB -0.642 18.445 19.000 0.144 0.000 0.790 74 A HN 0.474 nan 8.150 nan 0.000 0.478 75 Y N -0.555 119.741 120.300 -0.006 0.000 2.507 75 Y HA 0.383 4.933 4.550 0.000 0.000 0.254 75 Y C 1.414 177.314 175.900 0.000 0.000 1.171 75 Y CA -0.566 57.533 58.100 -0.001 0.000 1.238 75 Y CB -0.083 38.380 38.460 0.004 0.000 1.148 75 Y HN 0.378 nan 8.280 nan 0.000 0.525 76 G N 1.585 110.462 108.800 0.129 0.000 2.531 76 G HA2 -0.249 3.711 3.960 0.000 0.000 0.283 76 G HA3 -0.249 3.711 3.960 0.000 0.000 0.283 76 G C -0.549 174.392 174.900 0.068 0.000 1.068 76 G CA 0.020 45.162 45.100 0.071 0.000 1.273 76 G HN 0.161 nan 8.290 nan 0.000 0.532 77 M N 0.448 120.083 119.600 0.057 0.000 2.383 77 M HA 0.645 5.125 4.480 0.000 0.000 0.325 77 M C 0.754 177.066 176.300 0.020 0.000 1.092 77 M CA -0.583 54.739 55.300 0.036 0.000 0.961 77 M CB 1.568 34.185 32.600 0.028 0.000 1.672 77 M HN 0.316 nan 8.290 nan 0.000 0.438 78 Q N 1.050 120.857 119.800 0.012 0.000 2.462 78 Q HA 0.291 4.631 4.340 0.000 0.000 0.194 78 Q C -0.215 175.784 176.000 -0.001 0.000 0.694 78 Q CA 0.196 56.003 55.803 0.005 0.000 0.873 78 Q CB 0.471 29.213 28.738 0.006 0.000 1.261 78 Q HN 0.777 nan 8.270 nan 0.000 0.531 79 S N 1.553 117.252 115.700 -0.002 0.000 2.489 79 S HA 0.631 5.101 4.470 0.000 0.000 0.291 79 S C -0.099 174.493 174.600 -0.014 0.000 1.151 79 S CA -0.550 57.644 58.200 -0.009 0.000 1.082 79 S CB 1.624 64.819 63.200 -0.008 0.000 1.019 79 S HN 0.221 nan 8.310 nan 0.000 0.492 80 V N -0.525 119.374 119.914 -0.024 0.000 3.114 80 V HA 0.754 4.874 4.120 0.000 0.000 0.308 80 V C -1.812 174.249 176.094 -0.055 0.000 1.168 80 V CA -1.089 61.188 62.300 -0.039 0.000 1.015 80 V CB 1.832 33.630 31.823 -0.042 0.000 1.050 80 V HN 0.810 nan 8.190 nan 0.000 0.433 81 D N 1.404 121.753 120.400 -0.084 0.000 2.278 81 D HA 0.664 5.304 4.640 0.000 0.000 0.245 81 D C -0.526 175.682 176.300 -0.154 0.000 1.052 81 D CA -0.246 53.695 54.000 -0.099 0.000 0.834 81 D CB 2.120 42.865 40.800 -0.093 0.000 1.194 81 D HN 0.633 nan 8.370 nan 0.000 0.481 82 V N 3.369 123.210 119.914 -0.122 0.000 2.509 82 V HA 0.468 4.588 4.120 0.000 0.000 0.284 82 V C 0.073 176.080 176.094 -0.144 0.000 1.047 82 V CA -0.467 61.754 62.300 -0.133 0.000 0.952 82 V CB 1.108 32.888 31.823 -0.071 0.000 0.988 82 V HN 0.480 nan 8.190 nan 0.000 0.469 83 I N 5.310 125.773 120.570 -0.178 0.000 2.500 83 I HA 0.469 4.639 4.170 0.000 0.000 0.286 83 I C -0.530 175.603 176.117 0.027 0.000 1.063 83 I CA -0.712 60.528 61.300 -0.099 0.000 1.062 83 I CB 2.071 39.954 38.000 -0.195 0.000 1.223 83 I HN 0.504 nan 8.210 nan 0.000 0.435 84 V N 3.456 123.399 119.914 0.049 0.000 2.881 84 V HA 0.763 4.883 4.120 0.000 0.000 0.316 84 V C -0.530 175.618 176.094 0.091 0.000 1.070 84 V CA -0.697 61.647 62.300 0.074 0.000 0.976 84 V CB 2.140 33.989 31.823 0.043 0.000 1.038 84 V HN 0.804 nan 8.190 nan 0.000 0.446 85 R N 1.544 122.109 120.500 0.109 0.000 2.508 85 R HA 0.659 4.999 4.340 0.000 0.000 0.283 85 R C -0.315 176.066 176.300 0.135 0.000 1.120 85 R CA -0.120 56.052 56.100 0.119 0.000 0.958 85 R CB 1.791 32.162 30.300 0.118 0.000 1.215 85 R HN 1.926 nan 8.270 nan 0.000 0.427 86 G N 1.738 110.591 108.800 0.089 0.000 3.421 86 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 86 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 86 G C -0.283 174.597 174.900 -0.034 0.000 1.056 86 G CA -0.924 44.213 45.100 0.061 0.000 0.891 86 G HN 0.466 nan 8.290 nan 0.000 0.514 87 T N 1.412 115.938 114.554 -0.047 0.000 2.542 87 T HA 0.425 4.775 4.350 0.000 0.000 0.246 87 T C 1.079 175.565 174.700 -0.357 0.000 1.052 87 T CA 1.326 63.348 62.100 -0.130 0.000 1.251 87 T CB 0.355 69.182 68.868 -0.068 0.000 1.031 87 T HN 1.826 nan 8.240 nan 0.000 0.498 88 G N 0.860 109.491 108.800 -0.281 0.000 2.733 88 G HA2 0.609 4.569 3.960 0.000 0.000 0.297 88 G HA3 0.609 4.569 3.960 0.000 0.000 0.297 88 G C 0.511 175.297 174.900 -0.190 0.000 1.422 88 G CA -0.296 44.595 45.100 -0.347 0.000 0.942 88 G HN 0.625 nan 8.290 nan 0.000 0.510 89 A N 1.000 123.720 122.820 -0.166 0.000 1.859 89 A HA 0.166 4.486 4.320 0.000 0.000 0.217 89 A C 2.203 179.763 177.584 -0.041 0.000 1.198 89 A CA 2.317 54.309 52.037 -0.075 0.000 0.629 89 A CB -0.824 18.151 19.000 -0.041 0.000 0.830 89 A HN 1.670 nan 8.150 nan 0.000 0.446 90 G N -1.459 107.321 108.800 -0.033 0.000 3.474 90 G HA2 0.226 4.186 3.960 0.000 0.000 0.269 90 G HA3 0.226 4.186 3.960 0.000 0.000 0.269 90 G C 1.061 175.953 174.900 -0.013 0.000 1.339 90 G CA 0.155 45.250 45.100 -0.008 0.000 1.258 90 G HN 0.368 nan 8.290 nan 0.000 0.560 91 R N -0.040 120.444 120.500 -0.027 0.000 2.075 91 R HA 0.037 4.377 4.340 0.000 0.000 0.220 91 R C 1.975 178.272 176.300 -0.005 0.000 1.118 91 R CA 0.830 56.919 56.100 -0.018 0.000 0.986 91 R CB -0.060 30.219 30.300 -0.035 0.000 0.884 91 R HN 0.277 nan 8.270 nan 0.000 0.439 92 E N 1.034 121.229 120.200 -0.007 0.000 2.001 92 E HA -0.157 4.193 4.350 0.000 0.000 0.195 92 E C 1.936 178.538 176.600 0.004 0.000 1.002 92 E CA 1.327 57.727 56.400 -0.001 0.000 0.819 92 E CB -0.261 29.439 29.700 -0.000 0.000 0.769 92 E HN 0.179 nan 8.360 nan 0.000 0.454 93 Q N -0.429 119.375 119.800 0.008 0.000 2.325 93 Q HA -0.201 4.139 4.340 0.000 0.000 0.211 93 Q C 1.896 177.897 176.000 0.003 0.000 0.988 93 Q CA 1.406 57.216 55.803 0.012 0.000 0.887 93 Q CB -0.318 28.435 28.738 0.025 0.000 0.915 93 Q HN 0.317 nan 8.270 nan 0.000 0.440 94 A N 0.386 123.208 122.820 0.002 0.000 1.968 94 A HA -0.119 4.201 4.320 0.000 0.000 0.217 94 A C 1.904 179.488 177.584 0.000 0.000 1.169 94 A CA 0.881 52.919 52.037 0.001 0.000 0.638 94 A CB -0.191 18.816 19.000 0.011 0.000 0.812 94 A HN 0.282 nan 8.150 nan 0.000 0.446 95 I N -0.595 119.976 120.570 0.001 0.000 2.296 95 I HA -0.093 4.077 4.170 0.000 0.000 0.242 95 I C 2.327 178.442 176.117 -0.004 0.000 1.087 95 I CA 0.966 62.264 61.300 -0.002 0.000 1.393 95 I CB -1.747 36.252 38.000 -0.002 0.000 1.093 95 I HN 0.277 nan 8.210 nan 0.000 0.421 96 R N 1.498 121.998 120.500 -0.001 0.000 2.119 96 R HA -0.180 4.160 4.340 0.000 0.000 0.246 96 R C 2.335 178.634 176.300 -0.002 0.000 1.146 96 R CA 1.857 57.958 56.100 0.001 0.000 0.962 96 R CB -0.574 29.730 30.300 0.007 0.000 0.863 96 R HN 0.450 nan 8.270 nan 0.000 0.442 97 A N 0.893 123.709 122.820 -0.006 0.000 2.067 97 A HA -0.054 4.266 4.320 0.000 0.000 0.219 97 A C 1.953 179.527 177.584 -0.016 0.000 1.158 97 A CA 0.912 52.941 52.037 -0.014 0.000 0.661 97 A CB -0.266 18.719 19.000 -0.026 0.000 0.801 97 A HN 0.196 nan 8.150 nan 0.000 0.452 98 L N -0.312 120.903 121.223 -0.013 0.000 2.599 98 L HA -0.062 4.278 4.340 0.000 0.000 0.230 98 L C 2.094 178.956 176.870 -0.013 0.000 1.141 98 L CA 0.034 54.865 54.840 -0.015 0.000 0.877 98 L CB -0.250 41.799 42.059 -0.016 0.000 1.009 98 L HN 0.450 nan 8.230 nan 0.000 0.447 99 Q N 0.893 120.688 119.800 -0.009 0.000 2.080 99 Q HA 0.114 4.454 4.340 0.000 0.000 0.195 99 Q C 1.555 177.552 176.000 -0.006 0.000 0.989 99 Q CA 0.820 56.619 55.803 -0.007 0.000 0.838 99 Q CB -0.586 28.149 28.738 -0.004 0.000 0.915 99 Q HN 0.273 nan 8.270 nan 0.000 0.482 100 A N 2.225 125.043 122.820 -0.004 0.000 3.179 100 A HA 0.101 4.421 4.320 0.000 0.000 0.268 100 A C 1.091 178.671 177.584 -0.007 0.000 2.022 100 A CA 0.828 52.863 52.037 -0.002 0.000 1.504 100 A CB -0.911 18.091 19.000 0.002 0.000 0.897 100 A HN 0.478 nan 8.150 nan 0.000 0.600 101 S N -0.792 114.903 115.700 -0.009 0.000 3.730 101 S HA 0.561 5.031 4.470 0.000 0.000 0.218 101 S C 1.145 175.738 174.600 -0.011 0.000 1.053 101 S CA 0.797 58.989 58.200 -0.013 0.000 0.878 101 S CB 0.085 63.275 63.200 -0.015 0.000 1.064 101 S HN 1.921 nan 8.310 nan 0.000 0.583 102 G N 1.229 110.024 108.800 -0.008 0.000 2.161 102 G HA2 0.122 4.082 3.960 0.000 0.000 0.140 102 G HA3 0.122 4.082 3.960 0.000 0.000 0.140 102 G C -0.715 174.181 174.900 -0.006 0.000 1.040 102 G CA -0.164 44.932 45.100 -0.006 0.000 0.735 102 G HN 0.448 nan 8.290 nan 0.000 0.496 103 L N 0.037 121.255 121.223 -0.008 0.000 2.376 103 L HA 0.600 4.940 4.340 0.000 0.000 0.258 103 L C -0.022 176.843 176.870 -0.010 0.000 1.013 103 L CA -0.914 53.921 54.840 -0.009 0.000 0.822 103 L CB 1.796 43.847 42.059 -0.012 0.000 1.388 103 L HN 0.307 nan 8.230 nan 0.000 0.413 104 Q N 1.202 120.996 119.800 -0.010 0.000 2.296 104 Q HA 0.355 4.695 4.340 0.000 0.000 0.257 104 Q C -0.201 175.790 176.000 -0.016 0.000 0.942 104 Q CA -0.464 55.333 55.803 -0.011 0.000 0.939 104 Q CB 1.471 30.204 28.738 -0.009 0.000 1.198 104 Q HN 0.524 nan 8.270 nan 0.000 0.429 105 V N 2.799 122.703 119.914 -0.016 0.000 1.956 105 V HA 0.067 4.187 4.120 0.000 0.000 0.248 105 V C 1.107 177.188 176.094 -0.021 0.000 1.615 105 V CA 0.049 62.337 62.300 -0.020 0.000 1.558 105 V CB -0.314 31.499 31.823 -0.017 0.000 1.529 105 V HN 0.820 nan 8.190 nan 0.000 0.505 106 K N 2.960 123.346 120.400 -0.024 0.000 2.293 106 K HA -0.130 4.190 4.320 0.000 0.000 0.204 106 K C 0.761 177.347 176.600 -0.024 0.000 1.045 106 K CA 1.546 57.819 56.287 -0.022 0.000 0.933 106 K CB -0.030 32.455 32.500 -0.024 0.000 0.736 106 K HN 1.147 nan 8.250 nan 0.000 0.463 107 S N -2.260 113.422 115.700 -0.030 0.000 2.655 107 S HA 0.428 4.898 4.470 0.000 0.000 0.263 107 S C -1.199 173.380 174.600 -0.035 0.000 1.091 107 S CA -1.097 57.086 58.200 -0.029 0.000 0.865 107 S CB 0.474 63.656 63.200 -0.029 0.000 1.146 107 S HN 0.028 nan 8.310 nan 0.000 0.482 108 I N 0.340 120.893 120.570 -0.030 0.000 2.827 108 I HA 0.722 4.892 4.170 0.000 0.000 0.298 108 I C -1.477 174.626 176.117 -0.023 0.000 1.235 108 I CA -1.034 60.248 61.300 -0.030 0.000 1.021 108 I CB 2.297 40.286 38.000 -0.019 0.000 1.259 108 I HN 0.637 nan 8.210 nan 0.000 0.427 109 V N 2.664 122.565 119.914 -0.022 0.000 2.891 109 V HA 0.262 4.382 4.120 0.000 0.000 0.304 109 V C -1.047 175.053 176.094 0.010 0.000 1.171 109 V CA -0.617 61.680 62.300 -0.005 0.000 0.943 109 V CB 2.521 34.340 31.823 -0.006 0.000 1.037 109 V HN 0.803 nan 8.190 nan 0.000 0.427 110 D N 2.981 123.393 120.400 0.020 0.000 2.443 110 D HA 0.205 4.845 4.640 0.000 0.000 0.221 110 D C -0.869 175.458 176.300 0.044 0.000 1.097 110 D CA -0.109 53.911 54.000 0.033 0.000 0.865 110 D CB 1.494 42.311 40.800 0.029 0.000 1.034 110 D HN 0.676 nan 8.370 nan 0.000 0.511 111 D N 3.181 123.617 120.400 0.059 0.000 3.035 111 D HA 0.103 4.743 4.640 0.000 0.000 0.290 111 D C -0.464 175.873 176.300 0.063 0.000 1.360 111 D CA -0.301 53.737 54.000 0.063 0.000 0.862 111 D CB 0.289 41.136 40.800 0.079 0.000 1.078 111 D HN 0.112 nan 8.370 nan 0.000 0.487 112 T N 2.256 116.848 114.554 0.064 0.000 2.916 112 T HA 0.252 4.602 4.350 0.000 0.000 0.303 112 T C -2.135 172.603 174.700 0.064 0.000 1.025 112 T CA -0.893 61.249 62.100 0.070 0.000 1.142 112 T CB 1.095 70.008 68.868 0.076 0.000 0.947 112 T HN 0.237 nan 8.240 nan 0.000 0.544 113 P HA 0.337 nan 4.420 nan 0.000 0.287 113 P C -0.969 176.373 177.300 0.071 0.000 1.294 113 P CA -0.403 62.727 63.100 0.050 0.000 0.776 113 P CB 0.870 32.587 31.700 0.028 0.000 0.889 114 V N 6.016 125.981 119.914 0.085 0.000 2.409 114 V HA 0.449 4.569 4.120 0.000 0.000 0.291 114 V C -2.280 173.896 176.094 0.138 0.000 1.020 114 V CA -2.348 60.017 62.300 0.108 0.000 0.848 114 V CB 1.392 33.283 31.823 0.114 0.000 0.990 114 V HN 0.465 nan 8.190 nan 0.000 0.430 115 P HA 0.300 nan 4.420 nan 0.000 0.271 115 P C -0.651 176.798 177.300 0.248 0.000 1.218 115 P CA -0.093 63.065 63.100 0.098 0.000 0.780 115 P CB 0.453 32.185 31.700 0.054 0.000 0.901 116 H N 1.417 120.495 119.070 0.014 0.000 2.930 116 H HA 0.152 4.708 4.556 0.000 0.000 0.307 116 H C 0.390 175.725 175.328 0.011 0.000 1.247 116 H CA -0.455 55.601 56.048 0.013 0.000 1.181 116 H CB -1.549 28.219 29.762 0.010 0.000 1.390 116 H HN 0.486 nan 8.280 nan 0.000 0.549 117 N N 0.190 118.965 118.700 0.126 0.000 2.531 117 N HA -0.136 4.604 4.740 0.000 0.000 0.279 117 N C 0.541 176.083 175.510 0.053 0.000 1.267 117 N CA 0.549 53.643 53.050 0.072 0.000 0.663 117 N CB -0.600 37.921 38.487 0.056 0.000 0.886 117 N HN 0.690 nan 8.380 nan 0.000 0.544 118 G N 0.341 109.163 108.800 0.037 0.000 2.446 118 G HA2 0.197 4.157 3.960 0.000 0.000 0.200 118 G HA3 0.197 4.157 3.960 0.000 0.000 0.200 118 G C 0.045 174.947 174.900 0.004 0.000 1.707 118 G CA 0.320 45.430 45.100 0.016 0.000 0.697 118 G HN 0.517 nan 8.290 nan 0.000 0.675 119 C N 2.122 121.419 119.300 -0.004 0.000 2.347 119 C HA 0.628 5.088 4.460 0.000 0.000 0.353 119 C C 0.919 175.900 174.990 -0.014 0.000 1.273 119 C CA -0.976 58.032 59.018 -0.015 0.000 1.861 119 C CB -0.058 27.665 27.740 -0.029 0.000 2.420 119 C HN 0.591 nan 8.230 nan 0.000 0.542 120 R N 3.798 124.290 120.500 -0.012 0.000 2.638 120 R HA 0.181 4.521 4.340 0.000 0.000 0.268 120 R C -2.370 173.913 176.300 -0.028 0.000 1.006 120 R CA -0.086 56.008 56.100 -0.010 0.000 1.088 120 R CB 0.135 30.430 30.300 -0.008 0.000 0.950 120 R HN 0.498 nan 8.270 nan 0.000 0.419 121 P HA 0.265 nan 4.420 nan 0.000 0.285 121 P C -1.221 176.044 177.300 -0.058 0.000 1.280 121 P CA -0.869 62.192 63.100 -0.066 0.000 0.862 121 P CB 0.824 32.514 31.700 -0.017 0.000 1.153 122 K N 0.560 120.884 120.400 -0.127 0.000 2.518 122 K HA -0.059 4.261 4.320 0.000 0.000 0.276 122 K C 1.293 177.911 176.600 0.031 0.000 0.974 122 K CA 0.071 56.318 56.287 -0.067 0.000 0.986 122 K CB 0.409 32.836 32.500 -0.122 0.000 0.901 122 K HN 0.426 nan 8.250 nan 0.000 0.497 123 K N 2.829 123.251 120.400 0.035 0.000 2.113 123 K HA -0.263 4.057 4.320 0.000 0.000 0.208 123 K C 1.826 178.480 176.600 0.090 0.000 1.047 123 K CA 1.666 57.983 56.287 0.051 0.000 0.928 123 K CB 0.045 32.563 32.500 0.030 0.000 0.716 123 K HN 0.452 nan 8.250 nan 0.000 0.446 124 K N -0.112 120.367 120.400 0.132 0.000 1.990 124 K HA -0.216 4.104 4.320 0.000 0.000 0.225 124 K C 1.969 178.686 176.600 0.195 0.000 1.053 124 K CA 2.355 58.745 56.287 0.171 0.000 0.982 124 K CB -0.294 32.378 32.500 0.287 0.000 0.734 124 K HN 0.068 nan 8.250 nan 0.000 0.448 125 F N 0.731 120.650 119.950 -0.051 0.000 2.186 125 F HA -0.055 4.472 4.527 0.000 0.000 0.299 125 F C 2.474 178.258 175.800 -0.026 0.000 1.090 125 F CA 1.107 59.080 58.000 -0.046 0.000 1.307 125 F CB -0.680 38.297 39.000 -0.039 0.000 1.019 125 F HN 0.153 nan 8.300 nan 0.000 0.489 126 R N 1.093 121.709 120.500 0.193 0.000 2.293 126 R HA -0.142 4.198 4.340 0.000 0.000 0.219 126 R C 2.014 178.351 176.300 0.062 0.000 1.091 126 R CA 0.575 56.736 56.100 0.101 0.000 1.004 126 R CB -0.091 30.247 30.300 0.063 0.000 0.865 126 R HN 0.081 nan 8.270 nan 0.000 0.469 127 K N 0.628 121.059 120.400 0.050 0.000 2.117 127 K HA -0.197 4.123 4.320 0.000 0.000 0.215 127 K C 0.789 177.402 176.600 0.022 0.000 1.053 127 K CA 1.496 57.797 56.287 0.023 0.000 0.935 127 K CB -0.758 31.743 32.500 0.003 0.000 0.719 127 K HN 0.281 nan 8.250 nan 0.000 0.460 128 A N 1.913 124.750 122.820 0.029 0.000 2.545 128 A HA 0.109 4.429 4.320 0.000 0.000 0.253 128 A C 0.508 178.111 177.584 0.031 0.000 1.074 128 A CA 0.341 52.395 52.037 0.029 0.000 0.760 128 A CB 0.175 19.197 19.000 0.037 0.000 1.005 128 A HN 0.239 nan 8.150 nan 0.000 0.506 129 S N 0.000 115.713 115.700 0.022 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.212 58.200 0.020 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517