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 2uxd_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 0.000 176.537 176.600 -0.105 0.000 0.988 11 K CA 0.000 56.105 56.287 -0.304 0.000 0.838 11 K CB 0.000 32.349 32.500 -0.251 0.000 1.064 12 R N 0.846 121.343 120.500 -0.004 0.000 2.391 12 R HA 0.089 4.429 4.340 -0.000 0.000 0.249 12 R C -0.217 176.109 176.300 0.043 0.000 0.957 12 R CA -0.492 55.630 56.100 0.035 0.000 1.093 12 R CB -0.017 30.327 30.300 0.073 0.000 1.156 12 R HN 0.189 nan 8.270 nan 0.000 0.526 13 Q N 0.634 120.451 119.800 0.029 0.000 2.429 13 Q HA -0.180 4.160 4.340 -0.000 0.000 0.365 13 Q C 1.155 177.189 176.000 0.058 0.000 1.384 13 Q CA 0.502 56.327 55.803 0.037 0.000 1.089 13 Q CB -1.687 27.057 28.738 0.010 0.000 1.264 13 Q HN 0.294 nan 8.270 nan 0.000 0.342 14 V N -0.578 119.395 119.914 0.099 0.000 2.278 14 V HA -0.368 3.752 4.120 -0.000 0.000 0.251 14 V C 1.976 178.093 176.094 0.038 0.000 1.062 14 V CA 3.146 65.489 62.300 0.072 0.000 1.038 14 V CB -0.929 30.942 31.823 0.079 0.000 0.646 14 V HN 0.976 nan 8.190 nan 0.000 0.447 15 A N -0.560 122.282 122.820 0.037 0.000 1.266 15 A HA -0.255 4.065 4.320 -0.000 0.000 0.297 15 A C 0.948 178.538 177.584 0.010 0.000 1.787 15 A CA 1.440 53.489 52.037 0.020 0.000 1.093 15 A CB -1.954 17.054 19.000 0.014 0.000 1.471 15 A HN 1.721 nan 8.150 nan 0.000 0.723 16 S N -0.341 115.360 115.700 0.002 0.000 2.557 16 S HA 0.807 5.277 4.470 -0.000 0.000 0.291 16 S C 0.009 174.595 174.600 -0.022 0.000 1.116 16 S CA 0.834 59.028 58.200 -0.010 0.000 0.992 16 S CB 1.545 64.739 63.200 -0.010 0.000 1.028 16 S HN 2.452 nan 8.310 nan 0.000 0.484 17 G N 1.705 110.481 108.800 -0.040 0.000 2.846 17 G HA2 0.766 4.726 3.960 -0.000 0.000 0.299 17 G HA3 0.766 4.726 3.960 -0.000 0.000 0.299 17 G C -1.523 173.315 174.900 -0.102 0.000 1.242 17 G CA -1.175 43.884 45.100 -0.067 0.000 0.800 17 G HN 0.999 nan 8.290 nan 0.000 0.538 18 R N -1.254 119.145 120.500 -0.169 0.000 2.686 18 R HA 0.819 5.159 4.340 -0.000 0.000 0.286 18 R C -0.772 175.342 176.300 -0.311 0.000 0.969 18 R CA -0.696 55.254 56.100 -0.249 0.000 0.898 18 R CB 2.166 32.251 30.300 -0.359 0.000 1.183 18 R HN 0.795 nan 8.270 nan 0.000 0.456 19 A N 2.867 125.546 122.820 -0.235 0.000 2.317 19 A HA 0.516 4.836 4.320 -0.000 0.000 0.327 19 A C -1.423 176.099 177.584 -0.103 0.000 1.178 19 A CA -0.739 51.212 52.037 -0.143 0.000 0.817 19 A CB 0.677 19.649 19.000 -0.047 0.000 1.189 19 A HN 0.788 nan 8.150 nan 0.000 0.489 20 Y N 2.712 123.024 120.300 0.020 0.000 2.464 20 Y HA 0.372 4.922 4.550 -0.000 0.000 0.326 20 Y C 0.085 176.013 175.900 0.045 0.000 0.969 20 Y CA -0.498 57.618 58.100 0.027 0.000 1.270 20 Y CB 1.233 39.706 38.460 0.022 0.000 1.103 20 Y HN 0.509 nan 8.280 nan 0.000 0.491 21 I N 2.728 123.421 120.570 0.205 0.000 2.662 21 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 21 I C -0.314 175.896 176.117 0.155 0.000 1.046 21 I CA -0.294 61.090 61.300 0.141 0.000 1.361 21 I CB 1.065 39.114 38.000 0.080 0.000 1.429 21 I HN 0.617 nan 8.210 nan 0.000 0.558 22 H N 4.356 123.433 119.070 0.012 0.000 3.162 22 H HA 0.581 5.137 4.556 -0.000 0.000 0.309 22 H C -0.795 174.510 175.328 -0.037 0.000 1.156 22 H CA -0.459 55.576 56.048 -0.022 0.000 1.586 22 H CB 0.836 30.581 29.762 -0.028 0.000 1.740 22 H HN 0.725 nan 8.280 nan 0.000 0.525 23 A N 3.235 125.952 122.820 -0.172 0.000 2.272 23 A HA 0.705 5.025 4.320 -0.000 0.000 0.275 23 A C -0.184 177.250 177.584 -0.250 0.000 1.096 23 A CA 0.156 52.091 52.037 -0.170 0.000 0.822 23 A CB 0.821 19.698 19.000 -0.205 0.000 1.088 23 A HN 0.681 nan 8.150 nan 0.000 0.495 24 S N -1.964 113.601 115.700 -0.225 0.000 2.586 24 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 24 S C -0.817 173.641 174.600 -0.236 0.000 1.131 24 S CA -0.542 57.549 58.200 -0.181 0.000 0.848 24 S CB 0.003 63.224 63.200 0.034 0.000 1.091 24 S HN 0.557 nan 8.310 nan 0.000 0.453 25 Y N 2.256 122.583 120.300 0.044 0.000 2.553 25 Y HA 0.268 4.818 4.550 -0.000 0.000 0.303 25 Y C 1.903 177.828 175.900 0.042 0.000 1.194 25 Y CA 0.113 58.236 58.100 0.038 0.000 1.305 25 Y CB -0.027 38.456 38.460 0.039 0.000 1.045 25 Y HN 0.492 nan 8.280 nan 0.000 0.514 26 N N -0.318 118.465 118.700 0.139 0.000 2.397 26 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 26 N C -0.271 175.286 175.510 0.078 0.000 1.099 26 N CA 0.371 53.489 53.050 0.113 0.000 0.876 26 N CB 0.470 39.033 38.487 0.126 0.000 1.143 26 N HN 0.348 nan 8.380 nan 0.000 0.468 27 N N -1.568 117.170 118.700 0.063 0.000 3.533 27 N HA 0.149 4.889 4.740 -0.000 0.000 0.229 27 N C -2.066 173.484 175.510 0.068 0.000 1.418 27 N CA -0.231 52.857 53.050 0.062 0.000 0.880 27 N CB 0.589 39.123 38.487 0.079 0.000 1.415 27 N HN -0.232 nan 8.380 nan 0.000 0.491 28 T N 0.931 115.527 114.554 0.069 0.000 2.893 28 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 28 T C -0.987 173.776 174.700 0.106 0.000 1.028 28 T CA -0.379 61.773 62.100 0.086 0.000 0.995 28 T CB 0.845 69.737 68.868 0.039 0.000 1.051 28 T HN 0.664 nan 8.240 nan 0.000 0.470 29 I N -0.338 120.308 120.570 0.126 0.000 2.644 29 I HA 0.786 4.956 4.170 -0.000 0.000 0.291 29 I C -1.224 174.973 176.117 0.134 0.000 1.180 29 I CA -0.933 60.439 61.300 0.121 0.000 1.040 29 I CB 1.499 39.517 38.000 0.030 0.000 1.255 29 I HN 0.398 nan 8.210 nan 0.000 0.422 30 V N 4.126 124.136 119.914 0.160 0.000 2.732 30 V HA 0.767 4.887 4.120 -0.000 0.000 0.310 30 V C 0.039 176.247 176.094 0.191 0.000 1.053 30 V CA -0.362 62.027 62.300 0.148 0.000 0.957 30 V CB 1.945 33.830 31.823 0.103 0.000 1.018 30 V HN 0.892 nan 8.190 nan 0.000 0.452 31 T N 4.497 119.155 114.554 0.173 0.000 3.170 31 T HA 0.434 4.784 4.350 -0.000 0.000 0.315 31 T C -0.705 174.052 174.700 0.096 0.000 0.967 31 T CA -0.236 61.971 62.100 0.180 0.000 1.024 31 T CB 0.600 69.573 68.868 0.175 0.000 1.018 31 T HN 0.327 nan 8.240 nan 0.000 0.449 32 I N 3.907 124.501 120.570 0.040 0.000 2.322 32 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 32 I C 1.067 177.138 176.117 -0.077 0.000 1.060 32 I CA -0.202 61.069 61.300 -0.049 0.000 1.309 32 I CB 0.463 38.424 38.000 -0.066 0.000 1.415 32 I HN 0.562 nan 8.210 nan 0.000 0.492 33 T N 4.132 118.612 114.554 -0.124 0.000 2.952 33 T HA 0.387 4.737 4.350 -0.000 0.000 0.286 33 T C -0.062 174.574 174.700 -0.106 0.000 1.024 33 T CA -0.732 61.307 62.100 -0.102 0.000 1.029 33 T CB 1.664 70.477 68.868 -0.092 0.000 1.094 33 T HN 0.624 nan 8.240 nan 0.000 0.515 34 D N 2.070 122.432 120.400 -0.064 0.000 2.369 34 D HA 0.230 4.870 4.640 -0.000 0.000 0.241 34 D C -1.595 174.676 176.300 -0.048 0.000 1.271 34 D CA -1.607 52.368 54.000 -0.042 0.000 0.942 34 D CB -0.528 40.267 40.800 -0.009 0.000 1.129 34 D HN 0.239 nan 8.370 nan 0.000 0.476 35 P HA -0.190 nan 4.420 nan 0.000 0.228 35 P C -0.617 176.664 177.300 -0.031 0.000 1.153 35 P CA 2.403 65.485 63.100 -0.029 0.000 0.897 35 P CB -0.127 31.567 31.700 -0.011 0.000 0.782 36 D N -4.495 115.893 120.400 -0.019 0.000 2.337 36 D HA 0.406 5.046 4.640 -0.000 0.000 0.238 36 D C 0.824 177.133 176.300 0.016 0.000 1.331 36 D CA -0.217 53.781 54.000 -0.004 0.000 0.967 36 D CB 0.411 41.215 40.800 0.007 0.000 1.382 36 D HN 0.219 nan 8.370 nan 0.000 0.549 37 G N 3.423 112.241 108.800 0.029 0.000 3.206 37 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 37 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 37 G C -0.028 174.909 174.900 0.062 0.000 1.350 37 G CA -0.137 45.007 45.100 0.075 0.000 0.836 37 G HN 0.639 nan 8.290 nan 0.000 0.548 38 N N 4.366 123.084 118.700 0.030 0.000 2.431 38 N HA 0.461 5.201 4.740 -0.000 0.000 0.265 38 N C -1.614 173.902 175.510 0.010 0.000 1.184 38 N CA -0.394 52.670 53.050 0.023 0.000 0.943 38 N CB 1.251 39.750 38.487 0.020 0.000 1.080 38 N HN 0.429 nan 8.380 nan 0.000 0.477 39 P HA -0.034 nan 4.420 nan 0.000 0.282 39 P C 0.126 177.404 177.300 -0.037 0.000 1.273 39 P CA 0.248 63.353 63.100 0.007 0.000 0.809 39 P CB 1.199 32.919 31.700 0.034 0.000 1.246 40 I N -3.122 117.404 120.570 -0.074 0.000 3.121 40 I HA 0.050 4.220 4.170 -0.000 0.000 0.274 40 I C 0.664 176.650 176.117 -0.219 0.000 1.011 40 I CA 0.370 61.520 61.300 -0.251 0.000 1.782 40 I CB 0.510 38.259 38.000 -0.417 0.000 1.850 40 I HN 0.397 nan 8.210 nan 0.000 0.382 41 T N -0.990 113.467 114.554 -0.162 0.000 2.858 41 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 41 T C -1.655 173.125 174.700 0.133 0.000 1.052 41 T CA -0.558 61.496 62.100 -0.077 0.000 1.009 41 T CB 2.470 71.230 68.868 -0.179 0.000 1.241 41 T HN 0.483 nan 8.240 nan 0.000 0.542 42 W N -0.879 120.382 121.300 -0.064 0.000 3.319 42 W HA 0.667 5.327 4.660 -0.000 0.000 0.300 42 W C -1.976 174.526 176.519 -0.029 0.000 1.244 42 W CA -0.879 56.441 57.345 -0.041 0.000 1.193 42 W CB 0.586 30.025 29.460 -0.035 0.000 1.359 42 W HN 0.939 nan 8.180 nan 0.000 0.568 43 S N 1.175 117.001 115.700 0.209 0.000 2.697 43 S HA 0.860 5.330 4.470 -0.000 0.000 0.289 43 S C -0.864 173.904 174.600 0.280 0.000 1.149 43 S CA 0.247 58.456 58.200 0.015 0.000 0.850 43 S CB 1.764 64.927 63.200 -0.061 0.000 1.151 43 S HN 1.349 nan 8.310 nan 0.000 0.491 44 S N -0.053 115.749 115.700 0.170 0.000 2.615 44 S HA 0.511 4.981 4.470 -0.000 0.000 0.268 44 S C 0.919 175.594 174.600 0.124 0.000 1.146 44 S CA -0.079 58.237 58.200 0.192 0.000 0.818 44 S CB 0.421 63.804 63.200 0.305 0.000 1.111 44 S HN 1.253 nan 8.310 nan 0.000 0.465 45 G N 0.431 109.301 108.800 0.116 0.000 2.462 45 G HA2 0.125 4.085 3.960 -0.000 0.000 0.220 45 G HA3 0.125 4.085 3.960 -0.000 0.000 0.220 45 G C 1.189 176.182 174.900 0.155 0.000 1.121 45 G CA 1.099 46.278 45.100 0.132 0.000 0.758 45 G HN 1.260 nan 8.290 nan 0.000 0.559 46 G N 0.680 109.564 108.800 0.140 0.000 2.505 46 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 46 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 46 G C 1.740 176.690 174.900 0.084 0.000 1.237 46 G CA 1.342 46.516 45.100 0.124 0.000 0.802 46 G HN 0.255 nan 8.290 nan 0.000 0.549 47 V N 1.739 121.695 119.914 0.070 0.000 2.243 47 V HA -0.303 3.817 4.120 -0.000 0.000 0.258 47 V C 2.301 178.364 176.094 -0.051 0.000 1.073 47 V CA 1.951 64.214 62.300 -0.063 0.000 1.069 47 V CB -0.695 31.009 31.823 -0.199 0.000 0.681 47 V HN 0.365 nan 8.190 nan 0.000 0.457 48 I N -0.724 119.837 120.570 -0.016 0.000 2.556 48 I HA 0.108 4.278 4.170 -0.000 0.000 0.177 48 I C 2.213 178.310 176.117 -0.035 0.000 1.387 48 I CA 0.941 62.230 61.300 -0.017 0.000 0.595 48 I CB -0.682 37.339 38.000 0.036 0.000 1.857 48 I HN 0.279 nan 8.210 nan 0.000 1.071 49 G N -0.662 108.065 108.800 -0.121 0.000 2.425 49 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 49 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 49 G C 0.140 174.914 174.900 -0.211 0.000 1.201 49 G CA 0.062 45.016 45.100 -0.245 0.000 0.799 49 G HN 0.421 nan 8.290 nan 0.000 0.534 50 Y N 1.305 121.621 120.300 0.026 0.000 2.987 50 Y HA 0.039 4.589 4.550 -0.000 0.000 0.339 50 Y C 1.674 177.595 175.900 0.035 0.000 1.272 50 Y CA 0.714 58.836 58.100 0.036 0.000 1.562 50 Y CB 0.526 39.012 38.460 0.043 0.000 1.253 50 Y HN 0.105 nan 8.280 nan 0.000 0.604 51 K N 2.202 122.703 120.400 0.167 0.000 2.313 51 K HA 0.170 4.490 4.320 -0.000 0.000 0.215 51 K C 1.767 178.432 176.600 0.108 0.000 1.109 51 K CA 0.353 56.707 56.287 0.111 0.000 0.895 51 K CB -0.154 32.386 32.500 0.067 0.000 1.234 51 K HN 0.801 nan 8.250 nan 0.000 0.463 52 G N 1.571 110.434 108.800 0.104 0.000 2.519 52 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.161 52 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.161 52 G C 1.028 175.980 174.900 0.087 0.000 1.671 52 G CA 0.744 45.896 45.100 0.085 0.000 1.028 52 G HN 0.342 nan 8.290 nan 0.000 0.486 53 S N 0.188 115.933 115.700 0.075 0.000 2.603 53 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 53 S C 1.799 176.429 174.600 0.051 0.000 0.967 53 S CA 0.385 58.623 58.200 0.063 0.000 0.920 53 S CB -0.034 63.199 63.200 0.054 0.000 0.773 53 S HN 0.546 nan 8.310 nan 0.000 0.529 54 R N 1.833 122.375 120.500 0.070 0.000 2.299 54 R HA 0.183 4.523 4.340 -0.000 0.000 0.197 54 R C 0.911 177.163 176.300 -0.081 0.000 0.971 54 R CA 0.274 56.376 56.100 0.004 0.000 1.030 54 R CB -0.722 29.647 30.300 0.114 0.000 0.932 54 R HN 0.469 nan 8.270 nan 0.000 0.477 55 K N 0.792 121.211 120.400 0.032 0.000 2.486 55 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 55 K C 1.732 178.329 176.600 -0.005 0.000 1.033 55 K CA 0.888 57.196 56.287 0.034 0.000 1.004 55 K CB 0.212 32.768 32.500 0.094 0.000 0.798 55 K HN 0.328 nan 8.250 nan 0.000 0.495 56 G N 1.737 110.530 108.800 -0.011 0.000 2.490 56 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.211 56 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.211 56 G C 0.615 175.491 174.900 -0.039 0.000 1.159 56 G CA 0.232 45.326 45.100 -0.009 0.000 0.819 56 G HN 0.373 nan 8.290 nan 0.000 0.539 57 T N 1.271 115.790 114.554 -0.057 0.000 2.828 57 T HA 0.002 4.352 4.350 -0.000 0.000 0.282 57 T C -0.421 174.248 174.700 -0.052 0.000 1.031 57 T CA 0.138 62.203 62.100 -0.058 0.000 1.136 57 T CB 1.194 70.003 68.868 -0.099 0.000 1.057 57 T HN 0.125 nan 8.240 nan 0.000 0.499 58 P HA -0.228 nan 4.420 nan 0.000 0.216 58 P C 1.253 178.562 177.300 0.015 0.000 1.153 58 P CA 1.344 64.445 63.100 0.002 0.000 0.858 58 P CB -0.181 31.533 31.700 0.024 0.000 0.789 59 Y N 1.624 121.864 120.300 -0.099 0.000 2.053 59 Y HA -0.227 4.323 4.550 -0.000 0.000 0.277 59 Y C 2.757 178.585 175.900 -0.121 0.000 1.159 59 Y CA 1.665 59.706 58.100 -0.098 0.000 1.125 59 Y CB -1.421 36.971 38.460 -0.113 0.000 0.969 59 Y HN -0.029 nan 8.280 nan 0.000 0.492 60 A N 0.409 123.035 122.820 -0.324 0.000 1.903 60 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 60 A C 2.503 179.975 177.584 -0.186 0.000 1.191 60 A CA 2.740 54.566 52.037 -0.352 0.000 0.638 60 A CB -1.676 17.105 19.000 -0.365 0.000 0.823 60 A HN 0.656 nan 8.150 nan 0.000 0.451 61 A N -1.097 121.649 122.820 -0.124 0.000 1.940 61 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 61 A C 2.215 179.749 177.584 -0.082 0.000 1.176 61 A CA 1.984 53.980 52.037 -0.067 0.000 0.631 61 A CB -0.606 18.369 19.000 -0.043 0.000 0.814 61 A HN 0.719 nan 8.150 nan 0.000 0.446 62 Q N -0.230 119.494 119.800 -0.127 0.000 1.967 62 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 62 Q C 2.125 178.030 176.000 -0.158 0.000 0.985 62 Q CA 1.749 57.478 55.803 -0.124 0.000 0.839 62 Q CB -0.297 28.369 28.738 -0.121 0.000 0.906 62 Q HN 0.683 nan 8.270 nan 0.000 0.423 63 L N 0.505 121.555 121.223 -0.288 0.000 1.997 63 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 63 L C 2.704 179.514 176.870 -0.101 0.000 1.074 63 L CA 1.416 56.130 54.840 -0.209 0.000 0.763 63 L CB -1.096 40.825 42.059 -0.230 0.000 0.890 63 L HN 0.346 nan 8.230 nan 0.000 0.434 64 A N 0.078 122.853 122.820 -0.074 0.000 1.927 64 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 64 A C 2.518 180.091 177.584 -0.018 0.000 1.185 64 A CA 2.441 54.464 52.037 -0.024 0.000 0.639 64 A CB -0.776 18.229 19.000 0.009 0.000 0.820 64 A HN 0.499 nan 8.150 nan 0.000 0.451 65 A N -0.629 122.177 122.820 -0.024 0.000 1.854 65 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 65 A C 2.201 179.773 177.584 -0.020 0.000 1.192 65 A CA 1.328 53.359 52.037 -0.010 0.000 0.611 65 A CB -0.638 18.356 19.000 -0.009 0.000 0.832 65 A HN 0.456 nan 8.150 nan 0.000 0.442 66 L N -0.229 120.975 121.223 -0.033 0.000 1.956 66 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 66 L C 2.594 179.445 176.870 -0.032 0.000 1.073 66 L CA 1.972 56.794 54.840 -0.029 0.000 0.762 66 L CB -0.705 41.333 42.059 -0.034 0.000 0.889 66 L HN 0.517 nan 8.230 nan 0.000 0.433 67 D N 0.252 120.626 120.400 -0.044 0.000 2.156 67 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 67 D C 2.053 178.319 176.300 -0.057 0.000 0.998 67 D CA 2.011 55.979 54.000 -0.053 0.000 0.842 67 D CB -0.129 40.630 40.800 -0.069 0.000 0.974 67 D HN 0.263 nan 8.370 nan 0.000 0.447 68 A N 0.360 123.146 122.820 -0.056 0.000 2.054 68 A HA -0.117 4.203 4.320 -0.000 0.000 0.223 68 A C 2.365 179.926 177.584 -0.039 0.000 1.169 68 A CA 2.965 54.971 52.037 -0.051 0.000 0.655 68 A CB -0.953 18.045 19.000 -0.004 0.000 0.812 68 A HN 0.442 nan 8.150 nan 0.000 0.462 69 A N -0.955 121.849 122.820 -0.028 0.000 1.975 69 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 69 A C 2.054 179.629 177.584 -0.015 0.000 1.170 69 A CA 1.356 53.380 52.037 -0.021 0.000 0.656 69 A CB -0.210 18.782 19.000 -0.014 0.000 0.821 69 A HN 0.526 nan 8.150 nan 0.000 0.449 70 K N 0.090 120.480 120.400 -0.018 0.000 2.167 70 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 70 K C 1.623 178.225 176.600 0.003 0.000 1.052 70 K CA 1.104 57.387 56.287 -0.007 0.000 0.956 70 K CB -0.071 32.422 32.500 -0.012 0.000 0.735 70 K HN 0.345 nan 8.250 nan 0.000 0.451 71 K N 0.315 120.706 120.400 -0.015 0.000 2.442 71 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 71 K C 1.749 178.374 176.600 0.041 0.000 1.042 71 K CA 0.836 57.125 56.287 0.004 0.000 0.958 71 K CB 0.135 32.600 32.500 -0.058 0.000 0.766 71 K HN 0.109 nan 8.250 nan 0.000 0.474 72 A N 0.515 123.338 122.820 0.006 0.000 2.095 72 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 72 A C 1.964 179.589 177.584 0.067 0.000 1.162 72 A CA 0.356 52.396 52.037 0.005 0.000 0.753 72 A CB -0.007 18.972 19.000 -0.036 0.000 0.840 72 A HN 0.057 nan 8.150 nan 0.000 0.468 73 M N -0.168 119.464 119.600 0.052 0.000 2.156 73 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 73 M C 2.505 178.847 176.300 0.070 0.000 1.067 73 M CA 1.507 56.836 55.300 0.048 0.000 1.131 73 M CB -1.404 31.211 32.600 0.026 0.000 1.368 73 M HN 0.437 nan 8.290 nan 0.000 0.416 74 A N -0.188 122.685 122.820 0.087 0.000 1.892 74 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 74 A C 1.785 179.421 177.584 0.086 0.000 1.188 74 A CA 1.597 53.680 52.037 0.076 0.000 0.631 74 A CB -1.275 17.779 19.000 0.091 0.000 0.822 74 A HN 0.490 nan 8.150 nan 0.000 0.447 75 Y N 0.074 120.367 120.300 -0.012 0.000 2.619 75 Y HA 0.285 4.835 4.550 -0.000 0.000 0.308 75 Y C 1.570 177.465 175.900 -0.008 0.000 1.192 75 Y CA 0.196 58.291 58.100 -0.009 0.000 1.319 75 Y CB -0.707 37.749 38.460 -0.006 0.000 1.030 75 Y HN 0.495 nan 8.280 nan 0.000 0.517 76 G N 1.378 110.245 108.800 0.112 0.000 2.460 76 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.259 76 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.259 76 G C -0.415 174.527 174.900 0.069 0.000 0.959 76 G CA -0.226 44.912 45.100 0.063 0.000 1.330 76 G HN 0.063 nan 8.290 nan 0.000 0.451 77 M N 0.391 120.023 119.600 0.053 0.000 2.530 77 M HA 0.457 4.937 4.480 -0.000 0.000 0.307 77 M C 0.819 177.129 176.300 0.016 0.000 1.161 77 M CA -0.537 54.782 55.300 0.032 0.000 0.903 77 M CB 2.092 34.705 32.600 0.022 0.000 1.711 77 M HN 0.597 nan 8.290 nan 0.000 0.451 78 Q N 0.047 119.852 119.800 0.007 0.000 2.546 78 Q HA 0.183 4.523 4.340 -0.000 0.000 0.226 78 Q C 0.032 176.030 176.000 -0.003 0.000 0.769 78 Q CA -0.026 55.779 55.803 0.003 0.000 0.954 78 Q CB 1.053 29.794 28.738 0.004 0.000 1.319 78 Q HN 0.677 nan 8.270 nan 0.000 0.534 79 S N 0.961 116.657 115.700 -0.007 0.000 2.451 79 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 79 S C -0.754 173.832 174.600 -0.023 0.000 1.116 79 S CA -0.482 57.711 58.200 -0.012 0.000 1.093 79 S CB 1.061 64.254 63.200 -0.011 0.000 1.017 79 S HN 0.080 nan 8.310 nan 0.000 0.482 80 V N 3.484 123.381 119.914 -0.027 0.000 2.925 80 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 80 V C -1.302 174.766 176.094 -0.043 0.000 1.104 80 V CA -1.017 61.257 62.300 -0.044 0.000 0.954 80 V CB 2.367 34.164 31.823 -0.044 0.000 1.022 80 V HN 0.786 nan 8.190 nan 0.000 0.427 81 D N 2.031 122.392 120.400 -0.065 0.000 2.477 81 D HA 0.418 5.058 4.640 -0.000 0.000 0.239 81 D C -0.119 176.148 176.300 -0.055 0.000 1.102 81 D CA -0.088 53.881 54.000 -0.051 0.000 0.901 81 D CB 1.607 42.374 40.800 -0.055 0.000 1.026 81 D HN 0.267 nan 8.370 nan 0.000 0.515 82 V N 2.855 122.756 119.914 -0.022 0.000 2.763 82 V HA 0.131 4.251 4.120 -0.000 0.000 0.306 82 V C 0.711 176.833 176.094 0.047 0.000 1.059 82 V CA 0.230 62.533 62.300 0.006 0.000 1.138 82 V CB 0.562 32.394 31.823 0.015 0.000 0.940 82 V HN 0.378 nan 8.190 nan 0.000 0.489 83 I N 4.536 125.174 120.570 0.114 0.000 2.571 83 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 83 I C -0.616 175.593 176.117 0.153 0.000 1.115 83 I CA -0.574 60.832 61.300 0.177 0.000 1.045 83 I CB 2.064 40.293 38.000 0.382 0.000 1.238 83 I HN 0.267 nan 8.210 nan 0.000 0.424 84 V N 6.247 126.207 119.914 0.078 0.000 2.713 84 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 84 V C -0.082 176.010 176.094 -0.003 0.000 1.052 84 V CA -0.638 61.684 62.300 0.037 0.000 0.967 84 V CB 2.024 33.854 31.823 0.012 0.000 1.019 84 V HN 0.692 nan 8.190 nan 0.000 0.459 85 R N 1.378 121.849 120.500 -0.048 0.000 2.542 85 R HA 0.573 4.913 4.340 -0.000 0.000 0.284 85 R C -0.171 176.000 176.300 -0.215 0.000 1.167 85 R CA 0.105 56.137 56.100 -0.113 0.000 1.000 85 R CB 1.869 32.100 30.300 -0.114 0.000 1.229 85 R HN 1.285 nan 8.270 nan 0.000 0.416 86 G N 1.013 109.706 108.800 -0.177 0.000 2.525 86 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.685 86 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.685 86 G C -1.067 173.734 174.900 -0.165 0.000 1.290 86 G CA -0.941 44.034 45.100 -0.208 0.000 0.915 86 G HN 0.433 nan 8.290 nan 0.000 0.548 87 T N 0.113 114.541 114.554 -0.211 0.000 2.881 87 T HA 0.903 5.253 4.350 -0.000 0.000 0.290 87 T C 0.325 174.635 174.700 -0.650 0.000 1.000 87 T CA 0.360 62.318 62.100 -0.235 0.000 0.978 87 T CB 1.740 70.602 68.868 -0.010 0.000 0.997 87 T HN 2.271 nan 8.240 nan 0.000 0.443 88 G N 0.070 108.582 108.800 -0.480 0.000 2.411 88 G HA2 0.562 4.522 3.960 -0.000 0.000 0.295 88 G HA3 0.562 4.522 3.960 -0.000 0.000 0.295 88 G C 0.555 175.330 174.900 -0.207 0.000 1.542 88 G CA -0.037 44.736 45.100 -0.544 0.000 0.814 88 G HN 0.759 nan 8.290 nan 0.000 0.557 89 A N 0.153 122.907 122.820 -0.110 0.000 1.915 89 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 89 A C 2.778 180.333 177.584 -0.048 0.000 1.198 89 A CA 3.312 55.323 52.037 -0.042 0.000 0.647 89 A CB -1.234 17.759 19.000 -0.012 0.000 0.825 89 A HN 2.135 nan 8.150 nan 0.000 0.456 90 G N -0.780 107.983 108.800 -0.062 0.000 2.672 90 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 90 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 90 G C 1.361 176.236 174.900 -0.041 0.000 1.238 90 G CA 1.498 46.570 45.100 -0.047 0.000 0.791 90 G HN 0.711 nan 8.290 nan 0.000 0.606 91 R N -0.180 120.283 120.500 -0.061 0.000 3.006 91 R HA -0.349 3.991 4.340 -0.000 0.000 0.613 91 R C 2.184 178.471 176.300 -0.022 0.000 0.555 91 R CA 2.509 58.580 56.100 -0.048 0.000 1.165 91 R CB -1.075 29.187 30.300 -0.064 0.000 0.609 91 R HN 0.368 nan 8.270 nan 0.000 0.427 92 E N -0.028 120.161 120.200 -0.017 0.000 2.208 92 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 92 E C 1.917 178.517 176.600 -0.001 0.000 1.014 92 E CA 1.894 58.291 56.400 -0.005 0.000 0.819 92 E CB -0.179 29.519 29.700 -0.003 0.000 0.735 92 E HN 0.298 nan 8.360 nan 0.000 0.469 93 Q N -0.181 119.617 119.800 -0.004 0.000 2.020 93 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 93 Q C 2.117 178.118 176.000 0.001 0.000 0.982 93 Q CA 2.006 57.810 55.803 0.002 0.000 0.838 93 Q CB -0.650 28.089 28.738 0.002 0.000 0.899 93 Q HN 0.333 nan 8.270 nan 0.000 0.423 94 A N 0.612 123.429 122.820 -0.004 0.000 1.940 94 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 94 A C 2.239 179.826 177.584 0.005 0.000 1.176 94 A CA 1.540 53.576 52.037 -0.002 0.000 0.631 94 A CB -0.744 18.258 19.000 0.004 0.000 0.814 94 A HN 0.457 nan 8.150 nan 0.000 0.446 95 I N -1.281 119.293 120.570 0.007 0.000 2.226 95 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 95 I C 2.664 178.785 176.117 0.007 0.000 1.100 95 I CA 1.660 62.966 61.300 0.009 0.000 1.374 95 I CB -0.354 37.651 38.000 0.009 0.000 1.057 95 I HN 0.318 nan 8.210 nan 0.000 0.413 96 R N 1.134 121.638 120.500 0.007 0.000 2.115 96 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 96 R C 2.315 178.621 176.300 0.010 0.000 1.111 96 R CA 1.348 57.453 56.100 0.010 0.000 0.976 96 R CB -0.122 30.185 30.300 0.012 0.000 0.870 96 R HN 0.385 nan 8.270 nan 0.000 0.445 97 A N 0.567 123.392 122.820 0.007 0.000 1.898 97 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 97 A C 2.053 179.639 177.584 0.003 0.000 1.183 97 A CA 0.684 52.724 52.037 0.005 0.000 0.622 97 A CB -0.358 18.638 19.000 -0.006 0.000 0.824 97 A HN 0.296 nan 8.150 nan 0.000 0.444 98 L N -0.407 120.817 121.223 0.002 0.000 2.265 98 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 98 L C 2.789 179.660 176.870 0.002 0.000 1.117 98 L CA 1.055 55.896 54.840 0.001 0.000 0.782 98 L CB -0.593 41.467 42.059 0.002 0.000 0.914 98 L HN 0.549 nan 8.230 nan 0.000 0.441 99 Q N -0.219 119.584 119.800 0.005 0.000 2.002 99 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 99 Q C 2.209 178.212 176.000 0.005 0.000 0.988 99 Q CA 1.971 57.777 55.803 0.005 0.000 0.843 99 Q CB -0.157 28.585 28.738 0.007 0.000 0.908 99 Q HN 0.593 nan 8.270 nan 0.000 0.420 100 A N 0.751 123.576 122.820 0.007 0.000 1.935 100 A HA -0.154 4.166 4.320 -0.000 0.000 0.211 100 A C 1.791 179.378 177.584 0.006 0.000 1.388 100 A CA 2.037 54.079 52.037 0.008 0.000 0.600 100 A CB -1.098 17.909 19.000 0.012 0.000 1.011 100 A HN 0.573 nan 8.150 nan 0.000 0.481 101 S N -1.551 114.152 115.700 0.006 0.000 4.103 101 S HA -0.145 4.325 4.470 -0.000 0.000 0.537 101 S C 1.456 176.058 174.600 0.003 0.000 1.117 101 S CA 2.284 60.486 58.200 0.003 0.000 3.527 101 S CB -1.865 61.334 63.200 -0.001 0.000 2.164 101 S HN 2.641 nan 8.310 nan 0.000 0.459 102 G N 0.716 109.517 108.800 0.002 0.000 3.246 102 G HA2 0.451 4.411 3.960 -0.000 0.000 0.234 102 G HA3 0.451 4.411 3.960 -0.000 0.000 0.234 102 G C -0.928 173.973 174.900 0.001 0.000 3.750 102 G CA -0.190 44.911 45.100 0.003 0.000 0.588 102 G HN 1.020 nan 8.290 nan 0.000 0.345 103 L N -0.451 120.773 121.223 0.000 0.000 2.710 103 L HA 0.496 4.836 4.340 -0.000 0.000 0.260 103 L C -0.444 176.425 176.870 -0.002 0.000 0.993 103 L CA -0.883 53.956 54.840 -0.002 0.000 0.877 103 L CB 2.598 44.653 42.059 -0.006 0.000 1.461 103 L HN 0.310 nan 8.230 nan 0.000 0.413 104 Q N 1.330 121.128 119.800 -0.004 0.000 2.322 104 Q HA 0.413 4.753 4.340 -0.000 0.000 0.256 104 Q C -1.297 174.699 176.000 -0.006 0.000 0.960 104 Q CA -0.531 55.270 55.803 -0.004 0.000 0.934 104 Q CB 1.665 30.401 28.738 -0.003 0.000 1.200 104 Q HN 0.437 nan 8.270 nan 0.000 0.435 105 V N 6.457 126.368 119.914 -0.005 0.000 2.356 105 V HA 0.031 4.151 4.120 -0.000 0.000 0.258 105 V C 1.060 177.151 176.094 -0.005 0.000 1.065 105 V CA -0.168 62.128 62.300 -0.006 0.000 0.935 105 V CB 0.725 32.547 31.823 -0.002 0.000 1.061 105 V HN 0.771 nan 8.190 nan 0.000 0.484 106 K N 2.683 123.078 120.400 -0.008 0.000 2.057 106 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 106 K C 0.885 177.483 176.600 -0.003 0.000 1.050 106 K CA 1.175 57.458 56.287 -0.006 0.000 0.935 106 K CB 0.154 32.648 32.500 -0.010 0.000 0.715 106 K HN 0.834 nan 8.250 nan 0.000 0.439 107 S N -1.175 114.524 115.700 -0.003 0.000 2.611 107 S HA 0.595 5.065 4.470 -0.000 0.000 0.268 107 S C -0.800 173.804 174.600 0.006 0.000 1.156 107 S CA -1.087 57.114 58.200 0.003 0.000 0.817 107 S CB 1.520 64.723 63.200 0.004 0.000 1.122 107 S HN 0.027 nan 8.310 nan 0.000 0.466 108 I N 1.173 121.750 120.570 0.012 0.000 2.497 108 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 108 I C -1.404 174.726 176.117 0.022 0.000 1.060 108 I CA -0.892 60.419 61.300 0.018 0.000 1.071 108 I CB 2.028 40.037 38.000 0.014 0.000 1.216 108 I HN 0.449 nan 8.210 nan 0.000 0.442 109 V N 4.661 124.595 119.914 0.033 0.000 2.326 109 V HA 0.214 4.334 4.120 -0.000 0.000 0.281 109 V C -0.143 175.973 176.094 0.038 0.000 1.015 109 V CA -0.506 61.815 62.300 0.035 0.000 0.823 109 V CB 1.723 33.572 31.823 0.043 0.000 1.009 109 V HN 0.684 nan 8.190 nan 0.000 0.436 110 D N 4.122 124.536 120.400 0.024 0.000 2.339 110 D HA 0.073 4.713 4.640 -0.000 0.000 0.256 110 D C -0.440 175.868 176.300 0.014 0.000 1.214 110 D CA 0.169 54.178 54.000 0.016 0.000 0.877 110 D CB 1.295 42.099 40.800 0.007 0.000 1.111 110 D HN 0.714 nan 8.370 nan 0.000 0.478 111 D N 2.861 123.267 120.400 0.010 0.000 2.739 111 D HA 0.112 4.752 4.640 -0.000 0.000 0.335 111 D C -0.802 175.486 176.300 -0.020 0.000 1.216 111 D CA -0.472 53.529 54.000 0.002 0.000 0.808 111 D CB 0.329 41.135 40.800 0.011 0.000 1.121 111 D HN 0.034 nan 8.370 nan 0.000 0.499 112 T N 2.110 116.651 114.554 -0.021 0.000 2.919 112 T HA 0.315 4.665 4.350 -0.000 0.000 0.302 112 T C -2.099 172.585 174.700 -0.027 0.000 1.031 112 T CA -1.029 61.048 62.100 -0.037 0.000 1.127 112 T CB 1.216 70.064 68.868 -0.033 0.000 0.952 112 T HN 0.258 nan 8.240 nan 0.000 0.540 113 P HA 0.313 nan 4.420 nan 0.000 0.280 113 P C -0.936 176.355 177.300 -0.015 0.000 1.386 113 P CA -0.284 62.797 63.100 -0.032 0.000 0.899 113 P CB 0.546 32.216 31.700 -0.051 0.000 1.098 114 V N 6.518 126.442 119.914 0.018 0.000 2.448 114 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 114 V C -2.143 174.007 176.094 0.093 0.000 1.025 114 V CA -2.224 60.102 62.300 0.043 0.000 0.859 114 V CB 1.751 33.606 31.823 0.052 0.000 0.988 114 V HN 0.445 nan 8.190 nan 0.000 0.431 115 P HA 0.418 nan 4.420 nan 0.000 0.278 115 P C -0.890 176.583 177.300 0.289 0.000 1.258 115 P CA -0.302 62.854 63.100 0.093 0.000 0.811 115 P CB 0.768 32.482 31.700 0.023 0.000 1.063 116 H N 0.307 119.369 119.070 -0.014 0.000 2.727 116 H HA 0.217 4.773 4.556 -0.000 0.000 0.312 116 H C -0.107 175.215 175.328 -0.009 0.000 1.204 116 H CA -0.657 55.386 56.048 -0.010 0.000 1.122 116 H CB -1.476 28.281 29.762 -0.009 0.000 1.453 116 H HN 0.360 nan 8.280 nan 0.000 0.514 117 N N 0.481 119.247 118.700 0.110 0.000 2.408 117 N HA -0.136 4.604 4.740 -0.000 0.000 0.293 117 N C 0.895 176.427 175.510 0.036 0.000 1.433 117 N CA 0.986 54.068 53.050 0.053 0.000 0.637 117 N CB -0.491 38.019 38.487 0.039 0.000 0.941 117 N HN 0.735 nan 8.380 nan 0.000 0.499 118 G N -0.011 108.799 108.800 0.017 0.000 2.754 118 G HA2 0.131 4.091 3.960 -0.000 0.000 0.205 118 G HA3 0.131 4.091 3.960 -0.000 0.000 0.205 118 G C 0.194 175.091 174.900 -0.005 0.000 1.213 118 G CA 0.322 45.424 45.100 0.003 0.000 0.616 118 G HN 0.577 nan 8.290 nan 0.000 0.900 119 C N 1.771 121.064 119.300 -0.012 0.000 2.319 119 C HA 0.638 5.098 4.460 -0.000 0.000 0.335 119 C C 0.767 175.751 174.990 -0.011 0.000 1.274 119 C CA -0.914 58.094 59.018 -0.016 0.000 1.806 119 C CB 0.713 28.436 27.740 -0.028 0.000 2.329 119 C HN 0.463 nan 8.230 nan 0.000 0.524 120 R N 4.617 125.114 120.500 -0.004 0.000 2.446 120 R HA 0.146 4.486 4.340 -0.000 0.000 0.314 120 R C -1.732 174.571 176.300 0.005 0.000 1.003 120 R CA -0.490 55.613 56.100 0.006 0.000 1.018 120 R CB 0.369 30.675 30.300 0.010 0.000 0.945 120 R HN 0.594 nan 8.270 nan 0.000 0.419 121 P HA 0.064 nan 4.420 nan 0.000 0.272 121 P C -1.033 176.314 177.300 0.078 0.000 1.230 121 P CA -0.242 62.870 63.100 0.019 0.000 0.788 121 P CB 0.738 32.465 31.700 0.045 0.000 0.949 122 K N 0.856 121.323 120.400 0.112 0.000 2.440 122 K HA -0.055 4.265 4.320 -0.000 0.000 0.270 122 K C 1.520 178.238 176.600 0.197 0.000 0.980 122 K CA -0.136 56.250 56.287 0.165 0.000 0.953 122 K CB 0.349 32.989 32.500 0.234 0.000 0.925 122 K HN 0.426 nan 8.250 nan 0.000 0.497 123 K N 2.810 123.277 120.400 0.110 0.000 2.173 123 K HA -0.285 4.035 4.320 -0.000 0.000 0.207 123 K C 1.757 178.381 176.600 0.040 0.000 1.046 123 K CA 1.880 58.205 56.287 0.064 0.000 0.929 123 K CB 0.026 32.544 32.500 0.031 0.000 0.720 123 K HN 0.516 nan 8.250 nan 0.000 0.453 124 K N -0.346 120.080 120.400 0.044 0.000 2.360 124 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 124 K C 0.194 176.541 176.600 -0.421 0.000 1.046 124 K CA 1.043 57.218 56.287 -0.187 0.000 0.945 124 K CB 0.065 32.416 32.500 -0.248 0.000 0.750 124 K HN 0.176 nan 8.250 nan 0.000 0.464 125 F N -0.245 119.693 119.950 -0.020 0.000 2.735 125 F HA 0.354 4.881 4.527 -0.000 0.000 0.304 125 F C 1.289 177.078 175.800 -0.017 0.000 1.119 125 F CA -0.674 57.312 58.000 -0.023 0.000 1.280 125 F CB 0.552 39.543 39.000 -0.016 0.000 0.994 125 F HN -0.143 nan 8.300 nan 0.000 0.520 126 R N -0.394 120.164 120.500 0.097 0.000 2.091 126 R HA 0.301 4.641 4.340 -0.000 0.000 0.121 126 R C 0.603 176.913 176.300 0.017 0.000 1.812 126 R CA -0.610 55.526 56.100 0.060 0.000 1.565 126 R CB 0.148 30.481 30.300 0.056 0.000 1.305 126 R HN -0.331 nan 8.270 nan 0.000 0.467 127 K N -0.006 120.399 120.400 0.007 0.000 3.209 127 K HA -0.172 4.148 4.320 -0.000 0.000 0.289 127 K C -1.596 175.002 176.600 -0.003 0.000 1.191 127 K CA 1.000 57.283 56.287 -0.006 0.000 0.851 127 K CB -1.389 31.096 32.500 -0.024 0.000 1.242 127 K HN 0.568 nan 8.250 nan 0.000 0.480 128 A N 0.494 123.317 122.820 0.006 0.000 3.307 128 A HA 0.435 4.755 4.320 -0.000 0.000 0.289 128 A C 0.138 177.727 177.584 0.009 0.000 1.138 128 A CA 0.228 52.268 52.037 0.005 0.000 0.860 128 A CB 0.487 19.490 19.000 0.006 0.000 1.318 128 A HN 0.339 nan 8.150 nan 0.000 0.551 129 S N 0.000 115.704 115.700 0.007 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.205 58.200 0.008 0.000 1.107 129 S CB 0.000 63.205 63.200 0.008 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517