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 3huw_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 0.000 176.553 176.600 -0.079 0.000 0.988 11 K CA 0.000 56.246 56.287 -0.067 0.000 0.838 11 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 12 R N 1.958 122.450 120.500 -0.014 0.000 2.811 12 R HA -0.009 4.330 4.340 -0.000 0.000 0.265 12 R C -0.855 175.459 176.300 0.023 0.000 1.026 12 R CA 0.817 56.927 56.100 0.016 0.000 1.142 12 R CB 0.428 30.764 30.300 0.059 0.000 1.027 12 R HN 0.211 nan 8.270 nan 0.000 0.465 13 Q N 2.598 122.422 119.800 0.039 0.000 2.323 13 Q HA 0.344 4.684 4.340 -0.000 0.000 0.271 13 Q C -1.082 174.968 176.000 0.083 0.000 1.048 13 Q CA -0.762 55.081 55.803 0.067 0.000 0.792 13 Q CB 2.194 30.940 28.738 0.014 0.000 1.280 13 Q HN 0.534 nan 8.270 nan 0.000 0.441 14 V N -1.492 118.490 119.914 0.113 0.000 2.823 14 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 14 V C 0.550 176.682 176.094 0.063 0.000 1.072 14 V CA -0.165 62.182 62.300 0.078 0.000 0.937 14 V CB 1.555 33.423 31.823 0.077 0.000 1.013 14 V HN 0.864 nan 8.190 nan 0.000 0.430 15 A N 3.128 125.973 122.820 0.043 0.000 1.881 15 A HA 0.126 4.446 4.320 -0.000 0.000 0.208 15 A C 1.533 179.134 177.584 0.027 0.000 1.264 15 A CA 1.730 53.786 52.037 0.032 0.000 0.629 15 A CB -0.980 18.034 19.000 0.023 0.000 0.906 15 A HN 1.374 nan 8.150 nan 0.000 0.476 16 S N -2.221 113.491 115.700 0.020 0.000 2.672 16 S HA 0.574 5.044 4.470 -0.000 0.000 0.276 16 S C 0.252 174.859 174.600 0.012 0.000 1.207 16 S CA -0.058 58.148 58.200 0.011 0.000 1.002 16 S CB 1.131 64.334 63.200 0.004 0.000 0.998 16 S HN 1.066 nan 8.310 nan 0.000 0.542 17 G N 1.038 109.839 108.800 0.001 0.000 3.107 17 G HA2 0.700 4.660 3.960 -0.000 0.000 0.233 17 G HA3 0.700 4.660 3.960 -0.000 0.000 0.233 17 G C -1.302 173.585 174.900 -0.021 0.000 1.168 17 G CA -0.716 44.383 45.100 -0.000 0.000 0.801 17 G HN 0.787 nan 8.290 nan 0.000 0.605 18 R N -0.944 119.538 120.500 -0.030 0.000 2.678 18 R HA 0.535 4.875 4.340 -0.000 0.000 0.267 18 R C -1.391 174.848 176.300 -0.102 0.000 1.173 18 R CA -0.387 55.653 56.100 -0.100 0.000 1.061 18 R CB 1.109 31.337 30.300 -0.119 0.000 1.262 18 R HN 0.942 nan 8.270 nan 0.000 0.427 19 A N 4.104 126.839 122.820 -0.141 0.000 2.292 19 A HA 0.612 4.932 4.320 -0.000 0.000 0.319 19 A C -1.508 175.987 177.584 -0.147 0.000 1.206 19 A CA -0.305 51.693 52.037 -0.066 0.000 0.835 19 A CB 0.483 19.462 19.000 -0.035 0.000 1.164 19 A HN 0.615 nan 8.150 nan 0.000 0.505 20 Y N 1.245 121.558 120.300 0.021 0.000 2.377 20 Y HA 0.556 5.106 4.550 -0.000 0.000 0.339 20 Y C -0.364 175.563 175.900 0.045 0.000 1.011 20 Y CA -0.459 57.658 58.100 0.028 0.000 1.093 20 Y CB 1.956 40.430 38.460 0.024 0.000 1.201 20 Y HN 0.482 nan 8.280 nan 0.000 0.455 21 I N 3.044 123.732 120.570 0.195 0.000 2.390 21 I HA 0.133 4.303 4.170 -0.000 0.000 0.283 21 I C -0.647 175.570 176.117 0.167 0.000 1.016 21 I CA -0.676 60.706 61.300 0.137 0.000 1.151 21 I CB 0.741 38.775 38.000 0.056 0.000 1.293 21 I HN 0.517 nan 8.210 nan 0.000 0.458 22 H N 6.524 125.635 119.070 0.069 0.000 2.821 22 H HA 0.713 5.269 4.556 -0.000 0.000 0.262 22 H C -0.391 174.955 175.328 0.030 0.000 1.402 22 H CA -0.649 55.428 56.048 0.047 0.000 1.293 22 H CB 0.444 30.227 29.762 0.035 0.000 1.533 22 H HN 0.625 nan 8.280 nan 0.000 0.528 23 A N 4.097 126.799 122.820 -0.196 0.000 2.279 23 A HA 0.438 4.758 4.320 -0.000 0.000 0.306 23 A C 0.533 177.902 177.584 -0.359 0.000 1.300 23 A CA -0.134 51.763 52.037 -0.233 0.000 0.925 23 A CB 0.284 19.188 19.000 -0.160 0.000 1.152 23 A HN 0.679 nan 8.150 nan 0.000 0.544 24 S N 1.311 116.813 115.700 -0.330 0.000 2.448 24 S HA 0.544 5.014 4.470 -0.000 0.000 0.271 24 S C 0.360 174.892 174.600 -0.112 0.000 1.145 24 S CA -0.032 58.071 58.200 -0.161 0.000 1.022 24 S CB 0.202 63.363 63.200 -0.064 0.000 1.202 24 S HN 0.588 nan 8.310 nan 0.000 0.479 25 Y N 0.169 120.430 120.300 -0.064 0.000 2.445 25 Y HA 0.479 5.029 4.550 -0.000 0.000 0.247 25 Y C 1.469 177.368 175.900 -0.002 0.000 1.129 25 Y CA -0.406 57.677 58.100 -0.028 0.000 1.251 25 Y CB 0.211 38.665 38.460 -0.010 0.000 1.176 25 Y HN 0.452 nan 8.280 nan 0.000 0.522 26 N N -0.139 118.652 118.700 0.151 0.000 2.166 26 N HA 0.113 4.853 4.740 -0.000 0.000 0.213 26 N C -0.426 175.125 175.510 0.069 0.000 1.222 26 N CA 0.268 53.381 53.050 0.105 0.000 0.900 26 N CB 0.838 39.389 38.487 0.107 0.000 1.055 26 N HN 0.242 nan 8.380 nan 0.000 0.515 27 N N -0.682 118.044 118.700 0.043 0.000 3.545 27 N HA 0.156 4.896 4.740 -0.000 0.000 0.227 27 N C -2.151 173.348 175.510 -0.018 0.000 1.380 27 N CA -0.130 52.933 53.050 0.023 0.000 0.892 27 N CB 1.012 39.535 38.487 0.060 0.000 1.441 27 N HN -0.264 nan 8.380 nan 0.000 0.497 28 T N 1.619 116.162 114.554 -0.019 0.000 2.881 28 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 28 T C -1.277 173.441 174.700 0.030 0.000 0.990 28 T CA -0.251 61.829 62.100 -0.033 0.000 0.976 28 T CB 0.610 69.439 68.868 -0.065 0.000 0.970 28 T HN 0.488 nan 8.240 nan 0.000 0.438 29 I N 5.138 125.762 120.570 0.090 0.000 2.406 29 I HA 0.700 4.870 4.170 -0.000 0.000 0.290 29 I C -0.554 175.667 176.117 0.173 0.000 0.999 29 I CA -1.240 60.161 61.300 0.168 0.000 1.124 29 I CB 1.267 39.411 38.000 0.241 0.000 1.289 29 I HN 0.461 nan 8.210 nan 0.000 0.441 30 V N 4.152 124.163 119.914 0.161 0.000 2.667 30 V HA 0.890 5.010 4.120 -0.000 0.000 0.308 30 V C -0.541 175.676 176.094 0.205 0.000 1.048 30 V CA -0.105 62.284 62.300 0.148 0.000 0.928 30 V CB 1.541 33.410 31.823 0.078 0.000 1.004 30 V HN 0.943 nan 8.190 nan 0.000 0.444 31 T N 6.664 121.341 114.554 0.204 0.000 3.355 31 T HA 0.433 4.783 4.350 -0.000 0.000 0.324 31 T C -0.780 174.042 174.700 0.204 0.000 0.932 31 T CA -0.567 61.668 62.100 0.224 0.000 1.032 31 T CB 0.450 69.438 68.868 0.201 0.000 1.027 31 T HN 1.182 nan 8.240 nan 0.000 0.456 32 I N 3.918 124.565 120.570 0.130 0.000 2.428 32 I HA 0.716 4.886 4.170 -0.000 0.000 0.289 32 I C 0.163 176.330 176.117 0.084 0.000 1.019 32 I CA -0.323 61.028 61.300 0.086 0.000 1.351 32 I CB 0.380 38.389 38.000 0.014 0.000 1.412 32 I HN 0.732 nan 8.210 nan 0.000 0.513 33 T N 1.745 116.363 114.554 0.107 0.000 2.887 33 T HA 0.502 4.852 4.350 -0.000 0.000 0.292 33 T C -0.374 174.365 174.700 0.064 0.000 1.087 33 T CA -0.782 61.373 62.100 0.090 0.000 1.009 33 T CB 2.043 70.997 68.868 0.143 0.000 1.203 33 T HN 0.743 nan 8.240 nan 0.000 0.518 34 D N 0.163 120.595 120.400 0.053 0.000 2.384 34 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 34 D C -1.740 174.589 176.300 0.048 0.000 1.251 34 D CA -1.963 52.062 54.000 0.043 0.000 0.961 34 D CB -0.508 40.317 40.800 0.043 0.000 1.116 34 D HN 0.237 nan 8.370 nan 0.000 0.484 35 P HA -0.179 nan 4.420 nan 0.000 0.218 35 P C 0.528 177.852 177.300 0.040 0.000 1.150 35 P CA 1.465 64.582 63.100 0.028 0.000 0.841 35 P CB 0.134 31.846 31.700 0.020 0.000 0.784 36 D N -2.337 118.088 120.400 0.042 0.000 2.091 36 D HA 0.012 4.652 4.640 -0.000 0.000 0.199 36 D C 1.853 178.188 176.300 0.058 0.000 0.980 36 D CA 1.994 56.019 54.000 0.041 0.000 0.831 36 D CB -0.417 40.401 40.800 0.030 0.000 0.987 36 D HN 0.266 nan 8.370 nan 0.000 0.460 37 G N -0.413 108.428 108.800 0.068 0.000 3.246 37 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 37 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 37 G C -0.136 174.791 174.900 0.045 0.000 0.978 37 G CA -0.580 44.571 45.100 0.085 0.000 0.825 37 G HN 0.210 nan 8.290 nan 0.000 0.546 38 N N 2.750 121.468 118.700 0.031 0.000 2.452 38 N HA 0.339 5.079 4.740 -0.000 0.000 0.266 38 N C -2.763 172.762 175.510 0.026 0.000 1.209 38 N CA -1.003 52.056 53.050 0.015 0.000 0.929 38 N CB 1.064 39.562 38.487 0.019 0.000 1.063 38 N HN 0.100 nan 8.380 nan 0.000 0.472 39 P HA -0.005 nan 4.420 nan 0.000 0.268 39 P C 0.392 177.709 177.300 0.028 0.000 1.204 39 P CA 0.001 63.116 63.100 0.025 0.000 0.768 39 P CB 0.786 32.481 31.700 -0.007 0.000 0.842 40 I N 0.732 121.303 120.570 0.000 0.000 2.512 40 I HA 0.064 4.234 4.170 -0.000 0.000 0.247 40 I C 1.018 177.069 176.117 -0.110 0.000 1.094 40 I CA 1.499 62.741 61.300 -0.096 0.000 1.427 40 I CB -0.808 37.050 38.000 -0.237 0.000 1.149 40 I HN 0.311 nan 8.210 nan 0.000 0.438 41 T N 0.537 115.062 114.554 -0.048 0.000 2.654 41 T HA 0.555 4.904 4.350 -0.000 0.000 0.289 41 T C -1.456 173.398 174.700 0.256 0.000 1.062 41 T CA -0.504 61.620 62.100 0.040 0.000 1.041 41 T CB 2.783 71.564 68.868 -0.146 0.000 1.417 41 T HN 0.366 nan 8.240 nan 0.000 0.510 42 W N -0.786 120.483 121.300 -0.052 0.000 3.079 42 W HA 0.706 5.366 4.660 0.000 0.000 0.329 42 W C -2.052 174.455 176.519 -0.020 0.000 1.181 42 W CA -0.711 56.618 57.345 -0.026 0.000 1.160 42 W CB 0.485 29.936 29.460 -0.016 0.000 1.423 42 W HN 0.953 nan 8.180 nan 0.000 0.566 43 S N 1.202 116.870 115.700 -0.054 0.000 2.578 43 S HA 0.657 5.127 4.470 -0.000 0.000 0.285 43 S C -1.125 173.461 174.600 -0.022 0.000 1.126 43 S CA 0.229 58.250 58.200 -0.299 0.000 0.878 43 S CB 0.956 63.994 63.200 -0.270 0.000 1.091 43 S HN 1.251 nan 8.310 nan 0.000 0.450 44 S N 1.783 117.458 115.700 -0.042 0.000 2.661 44 S HA 0.691 5.161 4.470 -0.000 0.000 0.285 44 S C 1.177 175.764 174.600 -0.022 0.000 1.138 44 S CA -0.299 57.928 58.200 0.045 0.000 0.855 44 S CB 0.837 64.147 63.200 0.183 0.000 1.136 44 S HN 1.377 nan 8.310 nan 0.000 0.484 45 G N -0.220 108.561 108.800 -0.030 0.000 2.564 45 G HA2 0.097 4.057 3.960 -0.000 0.000 0.217 45 G HA3 0.097 4.057 3.960 -0.000 0.000 0.217 45 G C 0.933 175.845 174.900 0.021 0.000 1.120 45 G CA 0.714 45.771 45.100 -0.072 0.000 0.752 45 G HN 1.100 nan 8.290 nan 0.000 0.558 46 G N -0.283 108.544 108.800 0.044 0.000 2.656 46 G HA2 0.079 4.039 3.960 -0.000 0.000 0.211 46 G HA3 0.079 4.039 3.960 -0.000 0.000 0.211 46 G C 1.375 176.291 174.900 0.026 0.000 1.137 46 G CA 0.746 45.887 45.100 0.068 0.000 0.802 46 G HN 0.300 nan 8.290 nan 0.000 0.527 47 V N 2.034 121.926 119.914 -0.037 0.000 3.510 47 V HA 0.133 4.253 4.120 -0.000 0.000 0.270 47 V C 0.892 176.939 176.094 -0.079 0.000 1.201 47 V CA 0.168 62.398 62.300 -0.118 0.000 1.166 47 V CB -0.893 30.753 31.823 -0.295 0.000 0.825 47 V HN 0.157 nan 8.190 nan 0.000 0.484 48 I N 0.421 120.978 120.570 -0.022 0.000 3.204 48 I HA 0.432 4.602 4.170 -0.000 0.000 0.313 48 I C 1.901 178.080 176.117 0.103 0.000 1.082 48 I CA -0.005 61.311 61.300 0.027 0.000 1.033 48 I CB 0.302 38.310 38.000 0.014 0.000 1.304 48 I HN 0.123 nan 8.210 nan 0.000 0.536 49 G N 0.608 109.500 108.800 0.155 0.000 2.509 49 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 49 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 49 G C 0.433 175.349 174.900 0.027 0.000 1.124 49 G CA 0.363 45.496 45.100 0.055 0.000 0.776 49 G HN 0.399 nan 8.290 nan 0.000 0.547 50 Y N 0.699 120.982 120.300 -0.028 0.000 2.394 50 Y HA 0.362 4.912 4.550 -0.000 0.000 0.351 50 Y C 0.720 176.620 175.900 -0.000 0.000 1.272 50 Y CA -0.143 57.950 58.100 -0.012 0.000 1.508 50 Y CB 0.665 39.111 38.460 -0.023 0.000 1.369 50 Y HN 0.145 nan 8.280 nan 0.000 0.639 51 K N 0.085 120.577 120.400 0.153 0.000 2.487 51 K HA 0.514 4.834 4.320 -0.000 0.000 0.307 51 K C -0.536 176.114 176.600 0.084 0.000 1.160 51 K CA -0.024 56.321 56.287 0.097 0.000 1.087 51 K CB 0.728 33.262 32.500 0.055 0.000 1.390 51 K HN 0.985 nan 8.250 nan 0.000 0.453 52 G N 1.939 110.793 108.800 0.089 0.000 2.130 52 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.151 52 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.151 52 G C 0.197 175.147 174.900 0.084 0.000 1.173 52 G CA 0.549 45.695 45.100 0.076 0.000 1.278 52 G HN 1.320 nan 8.290 nan 0.000 0.479 53 S N 0.239 115.990 115.700 0.085 0.000 2.535 53 S HA 0.232 4.702 4.470 -0.000 0.000 0.214 53 S C 1.855 176.516 174.600 0.101 0.000 0.980 53 S CA 0.848 59.097 58.200 0.083 0.000 0.907 53 S CB 0.166 63.409 63.200 0.072 0.000 0.790 53 S HN 0.544 nan 8.310 nan 0.000 0.510 54 R N 1.806 122.394 120.500 0.147 0.000 2.092 54 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 54 R C 1.983 178.369 176.300 0.143 0.000 1.119 54 R CA 1.186 57.428 56.100 0.237 0.000 0.970 54 R CB -0.281 30.305 30.300 0.476 0.000 0.864 54 R HN 0.501 nan 8.270 nan 0.000 0.440 55 K N -0.085 120.385 120.400 0.117 0.000 2.044 55 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 55 K C 2.100 178.693 176.600 -0.012 0.000 1.049 55 K CA 1.551 57.857 56.287 0.031 0.000 0.927 55 K CB -0.424 32.112 32.500 0.060 0.000 0.713 55 K HN 0.252 nan 8.250 nan 0.000 0.443 56 G N 1.231 110.043 108.800 0.020 0.000 2.586 56 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 56 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 56 G C 0.301 175.189 174.900 -0.020 0.000 1.128 56 G CA 0.394 45.494 45.100 0.001 0.000 0.774 56 G HN 0.218 nan 8.290 nan 0.000 0.543 57 T N 2.136 116.681 114.554 -0.014 0.000 2.918 57 T HA 0.236 4.586 4.350 -0.000 0.000 0.302 57 T C -0.918 173.753 174.700 -0.049 0.000 1.045 57 T CA -1.015 61.078 62.100 -0.010 0.000 1.114 57 T CB 2.071 70.958 68.868 0.032 0.000 0.965 57 T HN -0.033 nan 8.240 nan 0.000 0.540 58 P HA -0.219 nan 4.420 nan 0.000 0.211 58 P C 1.361 178.655 177.300 -0.010 0.000 1.179 58 P CA 1.347 64.436 63.100 -0.019 0.000 0.910 58 P CB -0.159 31.544 31.700 0.005 0.000 0.785 59 Y N 1.472 121.710 120.300 -0.104 0.000 2.181 59 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 59 Y C 2.533 178.291 175.900 -0.238 0.000 1.179 59 Y CA 1.514 59.539 58.100 -0.126 0.000 1.179 59 Y CB -1.449 36.963 38.460 -0.081 0.000 0.973 59 Y HN -0.032 nan 8.280 nan 0.000 0.519 60 A N 0.375 122.921 122.820 -0.456 0.000 1.940 60 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 60 A C 2.490 179.806 177.584 -0.448 0.000 1.176 60 A CA 2.162 53.746 52.037 -0.756 0.000 0.631 60 A CB -1.461 17.167 19.000 -0.619 0.000 0.814 60 A HN 0.639 nan 8.150 nan 0.000 0.446 61 A N -0.690 121.975 122.820 -0.257 0.000 1.872 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 61 A C 2.214 179.703 177.584 -0.157 0.000 1.187 61 A CA 1.706 53.644 52.037 -0.165 0.000 0.614 61 A CB -0.699 18.238 19.000 -0.105 0.000 0.826 61 A HN 0.680 nan 8.150 nan 0.000 0.442 62 Q N -0.038 119.678 119.800 -0.141 0.000 2.062 62 Q HA -0.248 4.092 4.340 -0.000 0.000 0.209 62 Q C 1.995 177.907 176.000 -0.147 0.000 0.996 62 Q CA 2.263 58.010 55.803 -0.094 0.000 0.859 62 Q CB -0.424 28.313 28.738 -0.002 0.000 0.920 62 Q HN 0.625 nan 8.270 nan 0.000 0.415 63 L N 0.488 121.533 121.223 -0.296 0.000 2.013 63 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 63 L C 2.722 179.475 176.870 -0.194 0.000 1.073 63 L CA 1.417 56.079 54.840 -0.297 0.000 0.753 63 L CB -0.730 41.020 42.059 -0.514 0.000 0.890 63 L HN 0.386 nan 8.230 nan 0.000 0.432 64 A N -0.136 122.567 122.820 -0.196 0.000 1.841 64 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 64 A C 2.564 180.093 177.584 -0.092 0.000 1.195 64 A CA 1.765 53.722 52.037 -0.134 0.000 0.611 64 A CB -1.000 17.933 19.000 -0.112 0.000 0.835 64 A HN 0.381 nan 8.150 nan 0.000 0.443 65 A N -0.190 122.585 122.820 -0.075 0.000 1.869 65 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 65 A C 2.249 179.805 177.584 -0.047 0.000 1.203 65 A CA 1.869 53.879 52.037 -0.045 0.000 0.638 65 A CB -0.960 18.016 19.000 -0.040 0.000 0.831 65 A HN 0.504 nan 8.150 nan 0.000 0.450 66 L N -0.691 120.500 121.223 -0.054 0.000 1.971 66 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 66 L C 2.609 179.449 176.870 -0.049 0.000 1.072 66 L CA 2.064 56.878 54.840 -0.043 0.000 0.758 66 L CB -0.668 41.368 42.059 -0.038 0.000 0.889 66 L HN 0.602 nan 8.230 nan 0.000 0.433 67 D N -0.046 120.312 120.400 -0.070 0.000 2.154 67 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 67 D C 2.025 178.277 176.300 -0.079 0.000 1.003 67 D CA 1.996 55.949 54.000 -0.078 0.000 0.849 67 D CB -0.016 40.719 40.800 -0.108 0.000 0.942 67 D HN 0.320 nan 8.370 nan 0.000 0.446 68 A N 0.683 123.453 122.820 -0.083 0.000 1.917 68 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 68 A C 2.488 180.039 177.584 -0.055 0.000 1.182 68 A CA 3.035 55.026 52.037 -0.075 0.000 0.633 68 A CB -1.231 17.745 19.000 -0.039 0.000 0.819 68 A HN 0.421 nan 8.150 nan 0.000 0.448 69 A N -0.020 122.777 122.820 -0.039 0.000 1.841 69 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 69 A C 2.154 179.726 177.584 -0.021 0.000 1.199 69 A CA 2.306 54.327 52.037 -0.027 0.000 0.621 69 A CB -0.709 18.280 19.000 -0.019 0.000 0.835 69 A HN 0.565 nan 8.150 nan 0.000 0.445 70 K N 0.015 120.404 120.400 -0.018 0.000 2.049 70 K HA -0.297 4.023 4.320 -0.000 0.000 0.219 70 K C 2.017 178.625 176.600 0.013 0.000 1.056 70 K CA 2.326 58.612 56.287 -0.002 0.000 0.946 70 K CB -0.365 32.129 32.500 -0.010 0.000 0.723 70 K HN 0.496 nan 8.250 nan 0.000 0.453 71 K N -0.351 120.042 120.400 -0.012 0.000 2.113 71 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 71 K C 2.133 178.725 176.600 -0.014 0.000 1.047 71 K CA 1.497 57.784 56.287 0.000 0.000 0.928 71 K CB -0.164 32.294 32.500 -0.070 0.000 0.716 71 K HN 0.336 nan 8.250 nan 0.000 0.446 72 A N 0.747 123.520 122.820 -0.079 0.000 1.975 72 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 72 A C 1.895 179.501 177.584 0.036 0.000 1.170 72 A CA 0.682 52.637 52.037 -0.136 0.000 0.656 72 A CB -0.189 18.740 19.000 -0.118 0.000 0.821 72 A HN 0.152 nan 8.150 nan 0.000 0.449 73 M N -0.346 119.287 119.600 0.054 0.000 2.659 73 M HA 0.031 4.511 4.480 -0.000 0.000 0.243 73 M C 1.910 178.279 176.300 0.114 0.000 1.111 73 M CA 0.676 56.020 55.300 0.072 0.000 1.070 73 M CB -0.052 32.571 32.600 0.038 0.000 1.525 73 M HN 0.491 nan 8.290 nan 0.000 0.517 74 A N -1.100 121.837 122.820 0.195 0.000 2.132 74 A HA -0.017 4.303 4.320 -0.000 0.000 0.213 74 A C 0.879 178.578 177.584 0.191 0.000 1.154 74 A CA 0.605 52.749 52.037 0.178 0.000 0.753 74 A CB -0.258 18.861 19.000 0.198 0.000 0.826 74 A HN 0.468 nan 8.150 nan 0.000 0.469 75 Y N -0.117 120.187 120.300 0.007 0.000 2.583 75 Y HA 0.379 4.928 4.550 -0.000 0.000 0.294 75 Y C 1.721 177.627 175.900 0.009 0.000 1.170 75 Y CA -0.535 57.572 58.100 0.010 0.000 1.265 75 Y CB -0.469 38.001 38.460 0.016 0.000 1.119 75 Y HN 0.374 nan 8.280 nan 0.000 0.522 76 G N 0.507 109.391 108.800 0.140 0.000 2.180 76 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.263 76 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.263 76 G C 0.485 175.432 174.900 0.077 0.000 0.989 76 G CA 0.342 45.491 45.100 0.083 0.000 0.692 76 G HN 0.330 nan 8.290 nan 0.000 0.526 77 M N 1.321 120.977 119.600 0.094 0.000 2.501 77 M HA 0.240 4.720 4.480 -0.000 0.000 0.363 77 M C 1.375 177.695 176.300 0.034 0.000 1.708 77 M CA 0.476 55.808 55.300 0.054 0.000 1.078 77 M CB 0.443 33.060 32.600 0.029 0.000 2.107 77 M HN 0.322 nan 8.290 nan 0.000 0.466 78 Q N 2.778 122.594 119.800 0.025 0.000 1.865 78 Q HA 0.186 4.526 4.340 -0.000 0.000 0.268 78 Q C 0.572 176.575 176.000 0.007 0.000 0.961 78 Q CA 1.090 56.902 55.803 0.016 0.000 0.870 78 Q CB -0.801 27.945 28.738 0.014 0.000 0.929 78 Q HN 0.868 nan 8.270 nan 0.000 0.450 79 S N 0.622 116.323 115.700 0.002 0.000 2.669 79 S HA 0.554 5.024 4.470 -0.000 0.000 0.270 79 S C 0.087 174.680 174.600 -0.012 0.000 1.225 79 S CA -0.546 57.651 58.200 -0.006 0.000 0.991 79 S CB 1.483 64.679 63.200 -0.008 0.000 0.987 79 S HN 0.300 nan 8.310 nan 0.000 0.552 80 V N -1.703 118.198 119.914 -0.022 0.000 3.012 80 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 80 V C -2.030 174.034 176.094 -0.051 0.000 1.166 80 V CA -1.087 61.192 62.300 -0.034 0.000 0.974 80 V CB 1.652 33.455 31.823 -0.033 0.000 1.040 80 V HN 0.833 nan 8.190 nan 0.000 0.428 81 D N 2.193 122.546 120.400 -0.077 0.000 2.193 81 D HA 0.686 5.326 4.640 -0.000 0.000 0.244 81 D C -0.417 175.796 176.300 -0.145 0.000 1.064 81 D CA -0.211 53.729 54.000 -0.101 0.000 0.845 81 D CB 2.109 42.842 40.800 -0.112 0.000 1.148 81 D HN 0.590 nan 8.370 nan 0.000 0.464 82 V N 3.172 123.013 119.914 -0.122 0.000 2.547 82 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 82 V C -0.163 175.843 176.094 -0.147 0.000 1.040 82 V CA -0.531 61.691 62.300 -0.129 0.000 0.913 82 V CB 1.349 33.129 31.823 -0.072 0.000 0.992 82 V HN 0.455 nan 8.190 nan 0.000 0.449 83 I N 5.026 125.498 120.570 -0.163 0.000 2.607 83 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 83 I C -0.830 175.295 176.117 0.014 0.000 1.129 83 I CA -0.925 60.314 61.300 -0.102 0.000 1.042 83 I CB 2.214 40.084 38.000 -0.216 0.000 1.242 83 I HN 0.457 nan 8.210 nan 0.000 0.421 84 V N 3.007 122.945 119.914 0.040 0.000 2.735 84 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 84 V C -0.880 175.263 176.094 0.080 0.000 1.061 84 V CA -0.659 61.677 62.300 0.060 0.000 0.913 84 V CB 2.159 33.991 31.823 0.015 0.000 1.005 84 V HN 0.825 nan 8.190 nan 0.000 0.428 85 R N 2.948 123.510 120.500 0.104 0.000 2.514 85 R HA 0.824 5.164 4.340 -0.000 0.000 0.296 85 R C 0.014 176.355 176.300 0.068 0.000 1.012 85 R CA 0.052 56.223 56.100 0.119 0.000 0.897 85 R CB 1.844 32.263 30.300 0.198 0.000 1.184 85 R HN 1.804 nan 8.270 nan 0.000 0.440 86 G N 0.392 109.207 108.800 0.025 0.000 2.408 86 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.682 86 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.682 86 G C -0.758 174.078 174.900 -0.107 0.000 1.303 86 G CA -0.935 44.146 45.100 -0.032 0.000 0.966 86 G HN 0.367 nan 8.290 nan 0.000 0.560 87 T N 1.331 115.733 114.554 -0.253 0.000 3.514 87 T HA 0.583 4.932 4.350 -0.000 0.000 0.259 87 T C 0.822 175.117 174.700 -0.674 0.000 1.466 87 T CA 0.394 62.271 62.100 -0.371 0.000 1.562 87 T CB 0.521 69.238 68.868 -0.252 0.000 0.924 87 T HN 1.388 nan 8.240 nan 0.000 0.678 88 G N 0.737 109.268 108.800 -0.448 0.000 2.441 88 G HA2 0.441 4.401 3.960 -0.000 0.000 0.243 88 G HA3 0.441 4.401 3.960 -0.000 0.000 0.243 88 G C 0.696 175.428 174.900 -0.281 0.000 1.281 88 G CA -0.641 44.223 45.100 -0.392 0.000 0.854 88 G HN 0.638 nan 8.290 nan 0.000 0.560 89 A N 1.644 124.323 122.820 -0.236 0.000 2.711 89 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 89 A C 1.392 178.919 177.584 -0.095 0.000 1.607 89 A CA 0.480 52.437 52.037 -0.134 0.000 1.370 89 A CB -0.735 18.217 19.000 -0.081 0.000 0.934 89 A HN 1.964 nan 8.150 nan 0.000 0.628 90 G N -0.604 108.132 108.800 -0.106 0.000 4.398 90 G HA2 0.004 3.964 3.960 -0.000 0.000 0.224 90 G HA3 0.004 3.964 3.960 -0.000 0.000 0.224 90 G C 0.787 175.637 174.900 -0.083 0.000 0.991 90 G CA 0.128 45.181 45.100 -0.078 0.000 1.262 90 G HN 0.301 nan 8.290 nan 0.000 0.704 91 R N 0.385 120.826 120.500 -0.098 0.000 2.200 91 R HA 0.105 4.445 4.340 -0.000 0.000 0.208 91 R C 1.552 177.817 176.300 -0.059 0.000 1.033 91 R CA 1.281 57.328 56.100 -0.088 0.000 1.000 91 R CB 0.196 30.428 30.300 -0.113 0.000 0.906 91 R HN 0.314 nan 8.270 nan 0.000 0.462 92 E N -0.023 120.145 120.200 -0.054 0.000 2.276 92 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 92 E C 1.579 178.162 176.600 -0.029 0.000 0.983 92 E CA 0.536 56.913 56.400 -0.038 0.000 0.861 92 E CB 0.255 29.934 29.700 -0.035 0.000 0.817 92 E HN 0.163 nan 8.360 nan 0.000 0.485 93 Q N -0.511 119.272 119.800 -0.029 0.000 2.435 93 Q HA 0.107 4.447 4.340 -0.000 0.000 0.207 93 Q C 1.774 177.759 176.000 -0.024 0.000 0.956 93 Q CA 0.765 56.557 55.803 -0.019 0.000 0.917 93 Q CB 0.255 28.987 28.738 -0.011 0.000 0.997 93 Q HN 0.264 nan 8.270 nan 0.000 0.497 94 A N 1.442 124.242 122.820 -0.032 0.000 1.845 94 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 94 A C 1.995 179.565 177.584 -0.023 0.000 1.195 94 A CA 1.117 53.136 52.037 -0.030 0.000 0.616 94 A CB -0.461 18.522 19.000 -0.029 0.000 0.832 94 A HN 0.228 nan 8.150 nan 0.000 0.443 95 I N 0.005 120.561 120.570 -0.023 0.000 2.076 95 I HA -0.275 3.895 4.170 -0.000 0.000 0.237 95 I C 2.589 178.696 176.117 -0.017 0.000 1.059 95 I CA 1.910 63.198 61.300 -0.021 0.000 1.317 95 I CB -1.704 36.283 38.000 -0.022 0.000 1.037 95 I HN 0.383 nan 8.210 nan 0.000 0.398 96 R N 1.058 121.549 120.500 -0.015 0.000 2.140 96 R HA -0.225 4.115 4.340 -0.000 0.000 0.250 96 R C 2.237 178.533 176.300 -0.008 0.000 1.150 96 R CA 1.943 58.037 56.100 -0.010 0.000 0.966 96 R CB -0.765 29.531 30.300 -0.007 0.000 0.869 96 R HN 0.473 nan 8.270 nan 0.000 0.445 97 A N 0.940 123.755 122.820 -0.009 0.000 2.067 97 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 97 A C 2.102 179.678 177.584 -0.012 0.000 1.158 97 A CA 0.878 52.910 52.037 -0.009 0.000 0.661 97 A CB -0.218 18.772 19.000 -0.017 0.000 0.801 97 A HN 0.168 nan 8.150 nan 0.000 0.452 98 L N -0.735 120.479 121.223 -0.014 0.000 2.375 98 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 98 L C 2.516 179.378 176.870 -0.013 0.000 1.108 98 L CA 0.470 55.301 54.840 -0.015 0.000 0.830 98 L CB -0.572 41.476 42.059 -0.019 0.000 0.959 98 L HN 0.487 nan 8.230 nan 0.000 0.457 99 Q N 0.989 120.782 119.800 -0.012 0.000 1.856 99 Q HA -0.105 4.235 4.340 -0.000 0.000 0.228 99 Q C 1.769 177.765 176.000 -0.007 0.000 0.987 99 Q CA 1.504 57.302 55.803 -0.010 0.000 0.873 99 Q CB -0.581 28.152 28.738 -0.009 0.000 0.928 99 Q HN 0.364 nan 8.270 nan 0.000 0.425 100 A N 1.685 124.502 122.820 -0.004 0.000 2.358 100 A HA 0.043 4.363 4.320 -0.000 0.000 0.232 100 A C 1.524 179.107 177.584 -0.000 0.000 1.498 100 A CA 0.761 52.797 52.037 -0.001 0.000 1.400 100 A CB -0.734 18.266 19.000 0.001 0.000 0.852 100 A HN 0.452 nan 8.150 nan 0.000 0.605 101 S N -2.315 113.384 115.700 -0.003 0.000 2.514 101 S HA 0.447 4.917 4.470 -0.000 0.000 0.223 101 S C 1.278 175.878 174.600 -0.001 0.000 1.046 101 S CA 0.806 59.004 58.200 -0.003 0.000 0.914 101 S CB 0.166 63.361 63.200 -0.007 0.000 0.807 101 S HN 1.768 nan 8.310 nan 0.000 0.497 102 G N 1.050 109.849 108.800 -0.001 0.000 2.151 102 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.140 102 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.140 102 G C -0.428 174.472 174.900 0.001 0.000 1.020 102 G CA -0.249 44.852 45.100 0.001 0.000 0.688 102 G HN 0.356 nan 8.290 nan 0.000 0.500 103 L N 1.364 122.585 121.223 -0.003 0.000 2.325 103 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 103 L C 0.584 177.449 176.870 -0.008 0.000 1.004 103 L CA -0.561 54.276 54.840 -0.006 0.000 0.823 103 L CB 1.538 43.591 42.059 -0.010 0.000 1.236 103 L HN 0.405 nan 8.230 nan 0.000 0.415 104 Q N 2.436 122.231 119.800 -0.007 0.000 2.352 104 Q HA 0.296 4.636 4.340 -0.000 0.000 0.260 104 Q C -0.480 175.511 176.000 -0.015 0.000 0.976 104 Q CA -0.333 55.464 55.803 -0.009 0.000 0.881 104 Q CB 1.608 30.342 28.738 -0.007 0.000 1.235 104 Q HN 0.533 nan 8.270 nan 0.000 0.419 105 V N 2.143 122.046 119.914 -0.018 0.000 2.220 105 V HA 0.230 4.350 4.120 -0.000 0.000 0.265 105 V C 0.665 176.744 176.094 -0.025 0.000 1.078 105 V CA -0.607 61.678 62.300 -0.025 0.000 0.872 105 V CB 0.431 32.239 31.823 -0.025 0.000 1.121 105 V HN 0.853 nan 8.190 nan 0.000 0.460 106 K N 1.916 122.301 120.400 -0.026 0.000 2.184 106 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 106 K C 0.977 177.561 176.600 -0.027 0.000 1.048 106 K CA 2.019 58.291 56.287 -0.025 0.000 0.931 106 K CB -0.135 32.349 32.500 -0.027 0.000 0.718 106 K HN 0.761 nan 8.250 nan 0.000 0.465 107 S N -1.710 113.969 115.700 -0.035 0.000 2.663 107 S HA 0.491 4.961 4.470 -0.000 0.000 0.264 107 S C -1.997 172.576 174.600 -0.045 0.000 1.112 107 S CA -0.946 57.233 58.200 -0.035 0.000 0.823 107 S CB 0.830 64.011 63.200 -0.032 0.000 1.111 107 S HN 0.122 nan 8.310 nan 0.000 0.476 108 I N 1.671 122.218 120.570 -0.039 0.000 2.686 108 I HA 0.719 4.889 4.170 -0.000 0.000 0.295 108 I C -1.215 174.881 176.117 -0.035 0.000 1.114 108 I CA -0.719 60.556 61.300 -0.042 0.000 1.038 108 I CB 2.150 40.130 38.000 -0.032 0.000 1.238 108 I HN 0.516 nan 8.210 nan 0.000 0.420 109 V N 2.793 122.684 119.914 -0.038 0.000 3.147 109 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 109 V C -1.461 174.627 176.094 -0.010 0.000 1.209 109 V CA -0.690 61.596 62.300 -0.022 0.000 1.023 109 V CB 2.427 34.236 31.823 -0.023 0.000 1.059 109 V HN 0.731 nan 8.190 nan 0.000 0.435 110 D N 1.158 121.561 120.400 0.004 0.000 2.438 110 D HA 0.333 4.973 4.640 -0.000 0.000 0.257 110 D C -0.696 175.623 176.300 0.032 0.000 1.148 110 D CA -0.137 53.873 54.000 0.016 0.000 0.902 110 D CB 1.065 41.870 40.800 0.008 0.000 1.062 110 D HN 0.582 nan 8.370 nan 0.000 0.518 111 D N 2.878 123.310 120.400 0.053 0.000 3.110 111 D HA 0.090 4.730 4.640 -0.000 0.000 0.254 111 D C -0.543 175.803 176.300 0.076 0.000 1.283 111 D CA -0.303 53.737 54.000 0.068 0.000 0.944 111 D CB -0.122 40.733 40.800 0.093 0.000 1.066 111 D HN 0.135 nan 8.370 nan 0.000 0.496 112 T N 4.031 118.623 114.554 0.062 0.000 2.751 112 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 112 T C -2.139 172.599 174.700 0.064 0.000 0.919 112 T CA -0.983 61.157 62.100 0.067 0.000 1.136 112 T CB 0.915 69.813 68.868 0.050 0.000 0.875 112 T HN 0.305 nan 8.240 nan 0.000 0.532 113 P HA 0.141 nan 4.420 nan 0.000 0.262 113 P C -0.742 176.592 177.300 0.057 0.000 1.199 113 P CA -0.038 63.096 63.100 0.055 0.000 0.763 113 P CB 0.661 32.386 31.700 0.041 0.000 0.790 114 V N 6.159 126.117 119.914 0.074 0.000 2.686 114 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 114 V C -2.250 173.928 176.094 0.140 0.000 1.065 114 V CA -2.024 60.325 62.300 0.081 0.000 0.894 114 V CB 2.163 34.024 31.823 0.063 0.000 1.004 114 V HN 0.553 nan 8.190 nan 0.000 0.424 115 P HA 0.392 nan 4.420 nan 0.000 0.278 115 P C -0.900 176.558 177.300 0.263 0.000 1.238 115 P CA -0.213 62.975 63.100 0.147 0.000 0.794 115 P CB 0.715 32.458 31.700 0.072 0.000 0.955 116 H N 1.130 120.205 119.070 0.007 0.000 2.794 116 H HA 0.236 4.791 4.556 -0.000 0.000 0.256 116 H C 0.094 175.427 175.328 0.007 0.000 1.637 116 H CA -0.630 55.422 56.048 0.007 0.000 1.222 116 H CB -1.625 28.141 29.762 0.006 0.000 1.545 116 H HN 0.527 nan 8.280 nan 0.000 0.518 117 N N 0.102 118.874 118.700 0.120 0.000 2.522 117 N HA -0.153 4.587 4.740 -0.000 0.000 0.281 117 N C 0.603 176.148 175.510 0.058 0.000 1.267 117 N CA 0.187 53.279 53.050 0.070 0.000 0.675 117 N CB -0.376 38.144 38.487 0.055 0.000 0.890 117 N HN 0.711 nan 8.380 nan 0.000 0.542 118 G N 0.427 109.255 108.800 0.047 0.000 2.754 118 G HA2 0.260 4.220 3.960 -0.000 0.000 0.210 118 G HA3 0.260 4.220 3.960 -0.000 0.000 0.210 118 G C 0.756 175.671 174.900 0.024 0.000 2.092 118 G CA 0.420 45.536 45.100 0.028 0.000 0.766 118 G HN 0.571 nan 8.290 nan 0.000 0.745 119 C N -0.148 119.166 119.300 0.023 0.000 2.827 119 C HA 0.557 5.017 4.460 -0.000 0.000 0.287 119 C C 0.880 175.889 174.990 0.031 0.000 1.497 119 C CA -0.458 58.574 59.018 0.023 0.000 2.161 119 C CB -0.126 27.628 27.740 0.023 0.000 2.120 119 C HN 0.606 nan 8.230 nan 0.000 0.676 120 R N 0.870 121.387 120.500 0.030 0.000 2.393 120 R HA 0.493 4.833 4.340 -0.000 0.000 0.310 120 R C -2.603 173.726 176.300 0.048 0.000 0.968 120 R CA -0.713 55.407 56.100 0.033 0.000 0.867 120 R CB 0.588 30.899 30.300 0.018 0.000 1.124 120 R HN 0.554 nan 8.270 nan 0.000 0.450 121 P HA 0.164 nan 4.420 nan 0.000 0.275 121 P C -0.830 176.487 177.300 0.030 0.000 1.266 121 P CA -0.565 62.611 63.100 0.126 0.000 0.793 121 P CB 0.581 32.411 31.700 0.217 0.000 1.074 122 K N 0.273 120.643 120.400 -0.050 0.000 2.156 122 K HA 0.026 4.346 4.320 -0.000 0.000 0.242 122 K C 1.275 177.737 176.600 -0.230 0.000 1.033 122 K CA -0.248 55.918 56.287 -0.202 0.000 0.878 122 K CB 0.279 32.545 32.500 -0.390 0.000 1.057 122 K HN 0.368 nan 8.250 nan 0.000 0.505 123 K N 1.606 121.886 120.400 -0.201 0.000 2.147 123 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 123 K C 1.850 178.322 176.600 -0.214 0.000 1.049 123 K CA 1.542 57.737 56.287 -0.153 0.000 0.936 123 K CB 0.056 32.486 32.500 -0.117 0.000 0.722 123 K HN 0.384 nan 8.250 nan 0.000 0.446 124 K N -0.037 120.126 120.400 -0.396 0.000 2.000 124 K HA -0.183 4.137 4.320 -0.000 0.000 0.218 124 K C 1.557 177.952 176.600 -0.342 0.000 1.053 124 K CA 2.170 58.154 56.287 -0.505 0.000 0.946 124 K CB -0.205 31.695 32.500 -1.000 0.000 0.723 124 K HN 0.101 nan 8.250 nan 0.000 0.446 125 F N 0.661 120.587 119.950 -0.041 0.000 2.811 125 F HA 0.162 4.689 4.527 -0.000 0.000 0.301 125 F C 1.702 177.488 175.800 -0.023 0.000 1.151 125 F CA 0.170 58.147 58.000 -0.039 0.000 1.412 125 F CB -0.300 38.671 39.000 -0.048 0.000 1.113 125 F HN -0.023 nan 8.300 nan 0.000 0.579 126 R N 0.462 120.984 120.500 0.036 0.000 2.285 126 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 126 R C 1.341 177.664 176.300 0.037 0.000 1.068 126 R CA 0.404 56.523 56.100 0.030 0.000 1.004 126 R CB -0.163 30.129 30.300 -0.013 0.000 0.873 126 R HN 0.052 nan 8.270 nan 0.000 0.467 127 K N 0.688 121.114 120.400 0.044 0.000 2.665 127 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 127 K C -0.033 176.605 176.600 0.063 0.000 1.021 127 K CA 0.194 56.508 56.287 0.045 0.000 1.066 127 K CB 0.390 32.917 32.500 0.045 0.000 0.849 127 K HN 0.074 nan 8.250 nan 0.000 0.500 128 A N 0.559 123.422 122.820 0.072 0.000 3.082 128 A HA 0.261 4.581 4.320 -0.000 0.000 0.328 128 A C 0.122 177.735 177.584 0.049 0.000 1.089 128 A CA -0.482 51.592 52.037 0.063 0.000 0.802 128 A CB 0.536 19.585 19.000 0.082 0.000 1.138 128 A HN 0.060 nan 8.150 nan 0.000 0.474 129 S N 0.000 115.720 115.700 0.034 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.215 58.200 0.025 0.000 1.107 129 S CB 0.000 63.211 63.200 0.018 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517