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 1xnq_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 0.000 176.389 176.600 -0.352 0.000 0.988 11 K CA 0.000 55.921 56.287 -0.610 0.000 0.838 11 K CB 0.000 32.264 32.500 -0.393 0.000 1.064 12 R N 0.770 121.170 120.500 -0.167 0.000 1.905 12 R HA -0.044 4.296 4.340 -0.000 0.000 0.071 12 R C -1.020 175.305 176.300 0.042 0.000 0.819 12 R CA 0.234 56.341 56.100 0.010 0.000 2.878 12 R CB 0.465 30.858 30.300 0.154 0.000 1.157 12 R HN 0.368 nan 8.270 nan 0.000 0.526 13 Q N 0.644 120.477 119.800 0.055 0.000 2.401 13 Q HA -0.102 4.238 4.340 -0.000 0.000 0.344 13 Q C 0.204 176.251 176.000 0.078 0.000 1.395 13 Q CA 0.957 56.795 55.803 0.058 0.000 0.889 13 Q CB -2.083 26.669 28.738 0.022 0.000 1.081 13 Q HN 0.288 nan 8.270 nan 0.000 0.325 14 V N 0.091 120.069 119.914 0.107 0.000 2.484 14 V HA 0.225 4.345 4.120 -0.000 0.000 0.236 14 V C 1.578 177.705 176.094 0.055 0.000 1.062 14 V CA 1.950 64.299 62.300 0.082 0.000 1.081 14 V CB -0.445 31.432 31.823 0.090 0.000 0.751 14 V HN 1.172 nan 8.190 nan 0.000 0.484 15 A N -0.098 122.756 122.820 0.056 0.000 3.153 15 A HA -0.225 4.095 4.320 -0.000 0.000 0.265 15 A C 0.761 178.360 177.584 0.025 0.000 1.212 15 A CA 1.187 53.247 52.037 0.038 0.000 1.018 15 A CB -1.703 17.316 19.000 0.031 0.000 1.130 15 A HN 1.125 nan 8.150 nan 0.000 0.873 16 S N -1.947 113.767 115.700 0.024 0.000 2.481 16 S HA 0.600 5.070 4.470 -0.000 0.000 0.262 16 S C -0.128 174.478 174.600 0.011 0.000 1.061 16 S CA 0.777 58.984 58.200 0.013 0.000 1.039 16 S CB 0.219 63.426 63.200 0.011 0.000 1.170 16 S HN 2.215 nan 8.310 nan 0.000 0.437 17 G N 3.472 112.273 108.800 0.001 0.000 2.772 17 G HA2 0.638 4.598 3.960 -0.000 0.000 0.284 17 G HA3 0.638 4.598 3.960 -0.000 0.000 0.284 17 G C -1.566 173.319 174.900 -0.025 0.000 1.217 17 G CA -0.786 44.313 45.100 -0.001 0.000 0.831 17 G HN 0.689 nan 8.290 nan 0.000 0.523 18 R N -0.906 119.575 120.500 -0.031 0.000 2.828 18 R HA 0.763 5.103 4.340 -0.000 0.000 0.264 18 R C -0.856 175.382 176.300 -0.104 0.000 1.022 18 R CA -0.567 55.463 56.100 -0.116 0.000 1.021 18 R CB 2.156 32.338 30.300 -0.197 0.000 1.163 18 R HN 0.698 nan 8.270 nan 0.000 0.494 19 A N 1.804 124.504 122.820 -0.200 0.000 2.457 19 A HA 0.434 4.754 4.320 -0.000 0.000 0.283 19 A C -1.569 175.910 177.584 -0.175 0.000 1.166 19 A CA -0.575 51.404 52.037 -0.097 0.000 0.740 19 A CB 0.419 19.386 19.000 -0.054 0.000 1.181 19 A HN 0.629 nan 8.150 nan 0.000 0.446 20 Y N 1.916 122.225 120.300 0.015 0.000 2.313 20 Y HA 0.517 5.067 4.550 -0.000 0.000 0.332 20 Y C 0.366 176.288 175.900 0.037 0.000 1.071 20 Y CA -0.145 57.966 58.100 0.020 0.000 1.169 20 Y CB 1.283 39.751 38.460 0.012 0.000 1.192 20 Y HN 0.501 nan 8.280 nan 0.000 0.487 21 I N 3.918 124.581 120.570 0.155 0.000 2.382 21 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 21 I C -0.755 175.439 176.117 0.129 0.000 1.007 21 I CA -0.640 60.727 61.300 0.112 0.000 1.142 21 I CB 0.883 38.907 38.000 0.039 0.000 1.289 21 I HN 0.625 nan 8.210 nan 0.000 0.453 22 H N 6.608 125.706 119.070 0.046 0.000 2.746 22 H HA 0.628 5.184 4.556 -0.000 0.000 0.269 22 H C -0.311 175.012 175.328 -0.009 0.000 1.248 22 H CA -0.379 55.678 56.048 0.015 0.000 1.258 22 H CB 0.565 30.326 29.762 -0.001 0.000 1.441 22 H HN 0.691 nan 8.280 nan 0.000 0.508 23 A N 3.638 126.255 122.820 -0.339 0.000 2.302 23 A HA 0.659 4.979 4.320 -0.000 0.000 0.285 23 A C -0.218 177.095 177.584 -0.452 0.000 1.105 23 A CA 0.127 51.971 52.037 -0.321 0.000 0.816 23 A CB 0.461 19.328 19.000 -0.220 0.000 1.067 23 A HN 0.864 nan 8.150 nan 0.000 0.489 24 S N -0.292 115.206 115.700 -0.336 0.000 2.611 24 S HA 0.459 4.929 4.470 -0.000 0.000 0.268 24 S C -0.521 173.929 174.600 -0.250 0.000 1.156 24 S CA -0.480 57.557 58.200 -0.273 0.000 0.817 24 S CB -0.005 63.112 63.200 -0.138 0.000 1.122 24 S HN 0.532 nan 8.310 nan 0.000 0.466 25 Y N 1.141 121.436 120.300 -0.009 0.000 2.553 25 Y HA 0.316 4.866 4.550 -0.000 0.000 0.303 25 Y C 1.715 177.628 175.900 0.023 0.000 1.194 25 Y CA 0.110 58.218 58.100 0.014 0.000 1.305 25 Y CB -0.114 38.371 38.460 0.040 0.000 1.045 25 Y HN 0.560 nan 8.280 nan 0.000 0.514 26 N N -0.390 118.379 118.700 0.117 0.000 2.193 26 N HA 0.096 4.836 4.740 -0.000 0.000 0.210 26 N C -0.441 175.109 175.510 0.066 0.000 1.215 26 N CA 0.203 53.312 53.050 0.098 0.000 0.901 26 N CB 0.538 39.093 38.487 0.114 0.000 1.060 26 N HN 0.332 nan 8.380 nan 0.000 0.508 27 N N -1.886 116.838 118.700 0.040 0.000 3.717 27 N HA 0.182 4.922 4.740 -0.000 0.000 0.239 27 N C -2.147 173.377 175.510 0.024 0.000 1.388 27 N CA -0.250 52.829 53.050 0.050 0.000 0.828 27 N CB 0.608 39.150 38.487 0.092 0.000 1.468 27 N HN -0.236 nan 8.380 nan 0.000 0.445 28 T N 1.182 115.769 114.554 0.055 0.000 3.050 28 T HA 0.531 4.881 4.350 -0.000 0.000 0.310 28 T C -1.180 173.591 174.700 0.118 0.000 0.978 28 T CA -0.338 61.791 62.100 0.047 0.000 1.013 28 T CB 0.196 69.069 68.868 0.009 0.000 1.000 28 T HN 0.564 nan 8.240 nan 0.000 0.447 29 I N 1.778 122.455 120.570 0.179 0.000 2.404 29 I HA 0.852 5.022 4.170 -0.000 0.000 0.293 29 I C -0.834 175.395 176.117 0.186 0.000 0.992 29 I CA -0.828 60.590 61.300 0.197 0.000 1.149 29 I CB 1.352 39.445 38.000 0.155 0.000 1.315 29 I HN 0.330 nan 8.210 nan 0.000 0.446 30 V N 4.815 124.845 119.914 0.194 0.000 2.513 30 V HA 0.660 4.780 4.120 -0.000 0.000 0.299 30 V C 0.114 176.335 176.094 0.212 0.000 1.035 30 V CA -0.358 62.044 62.300 0.169 0.000 0.889 30 V CB 1.556 33.450 31.823 0.119 0.000 0.988 30 V HN 0.894 nan 8.190 nan 0.000 0.440 31 T N 5.529 120.204 114.554 0.201 0.000 2.881 31 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 31 T C -0.617 174.204 174.700 0.201 0.000 0.990 31 T CA -0.266 61.957 62.100 0.206 0.000 0.976 31 T CB 0.889 69.829 68.868 0.121 0.000 0.970 31 T HN 0.334 nan 8.240 nan 0.000 0.438 32 I N 4.199 124.851 120.570 0.136 0.000 2.385 32 I HA 0.569 4.739 4.170 -0.000 0.000 0.294 32 I C 0.906 177.063 176.117 0.066 0.000 0.988 32 I CA -0.508 60.840 61.300 0.080 0.000 1.265 32 I CB 1.269 39.279 38.000 0.016 0.000 1.388 32 I HN 0.758 nan 8.210 nan 0.000 0.480 33 T N 1.357 115.959 114.554 0.079 0.000 2.841 33 T HA 0.430 4.780 4.350 -0.000 0.000 0.296 33 T C -0.627 174.098 174.700 0.042 0.000 1.166 33 T CA -0.937 61.202 62.100 0.065 0.000 1.007 33 T CB 2.429 71.382 68.868 0.143 0.000 1.253 33 T HN 0.585 nan 8.240 nan 0.000 0.511 34 D N 0.362 120.781 120.400 0.032 0.000 2.377 34 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 34 D C -1.794 174.530 176.300 0.040 0.000 1.196 34 D CA -1.713 52.305 54.000 0.031 0.000 0.962 34 D CB 0.218 41.037 40.800 0.032 0.000 1.127 34 D HN 0.227 nan 8.370 nan 0.000 0.471 35 P HA -0.156 nan 4.420 nan 0.000 0.218 35 P C 0.819 178.141 177.300 0.036 0.000 1.146 35 P CA 1.673 64.789 63.100 0.027 0.000 0.813 35 P CB 0.062 31.773 31.700 0.019 0.000 0.778 36 D N -1.842 118.580 120.400 0.036 0.000 2.269 36 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 36 D C 1.488 177.816 176.300 0.046 0.000 0.963 36 D CA 1.467 55.488 54.000 0.034 0.000 0.864 36 D CB -0.446 40.369 40.800 0.025 0.000 0.936 36 D HN 0.141 nan 8.370 nan 0.000 0.505 37 G N -0.433 108.407 108.800 0.067 0.000 2.211 37 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.201 37 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.201 37 G C -0.128 174.800 174.900 0.045 0.000 0.997 37 G CA -0.144 45.014 45.100 0.097 0.000 0.652 37 G HN 0.416 nan 8.290 nan 0.000 0.500 38 N N 3.380 122.095 118.700 0.025 0.000 2.470 38 N HA 0.369 5.109 4.740 -0.000 0.000 0.268 38 N C -2.419 173.093 175.510 0.004 0.000 1.136 38 N CA -1.109 51.942 53.050 0.001 0.000 0.961 38 N CB 1.279 39.769 38.487 0.005 0.000 1.067 38 N HN 0.183 nan 8.380 nan 0.000 0.468 39 P HA -0.035 nan 4.420 nan 0.000 0.265 39 P C 0.159 177.438 177.300 -0.035 0.000 1.193 39 P CA 0.332 63.430 63.100 -0.004 0.000 0.765 39 P CB 1.216 32.908 31.700 -0.014 0.000 0.823 40 I N 1.330 121.844 120.570 -0.093 0.000 2.899 40 I HA 0.043 4.213 4.170 -0.000 0.000 0.257 40 I C 1.249 177.185 176.117 -0.302 0.000 1.115 40 I CA 1.142 62.256 61.300 -0.310 0.000 1.451 40 I CB 0.174 37.894 38.000 -0.468 0.000 1.251 40 I HN 0.471 nan 8.210 nan 0.000 0.456 41 T N -1.715 112.756 114.554 -0.139 0.000 2.821 41 T HA 0.408 4.758 4.350 -0.000 0.000 0.306 41 T C -1.744 173.044 174.700 0.147 0.000 1.313 41 T CA -0.795 61.284 62.100 -0.036 0.000 1.012 41 T CB 2.191 70.981 68.868 -0.130 0.000 1.298 41 T HN 0.342 nan 8.240 nan 0.000 0.502 42 W N -0.207 121.065 121.300 -0.047 0.000 3.025 42 W HA 0.805 5.465 4.660 0.000 0.000 0.343 42 W C -1.539 174.971 176.519 -0.014 0.000 1.246 42 W CA -1.055 56.275 57.345 -0.025 0.000 1.178 42 W CB 0.900 30.345 29.460 -0.025 0.000 1.463 42 W HN 0.961 nan 8.180 nan 0.000 0.578 43 S N 0.603 116.449 115.700 0.245 0.000 2.705 43 S HA 0.811 5.281 4.470 -0.000 0.000 0.280 43 S C -1.113 173.666 174.600 0.298 0.000 1.174 43 S CA 0.120 58.343 58.200 0.037 0.000 0.823 43 S CB 1.490 64.672 63.200 -0.030 0.000 1.162 43 S HN 1.276 nan 8.310 nan 0.000 0.487 44 S N -0.362 115.441 115.700 0.173 0.000 2.622 44 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 44 S C 0.939 175.623 174.600 0.139 0.000 1.112 44 S CA 0.002 58.329 58.200 0.211 0.000 0.837 44 S CB 0.343 63.746 63.200 0.339 0.000 1.082 44 S HN 1.408 nan 8.310 nan 0.000 0.456 45 G N 1.106 109.991 108.800 0.142 0.000 2.507 45 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.221 45 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.221 45 G C 1.255 176.263 174.900 0.181 0.000 1.119 45 G CA 1.423 46.628 45.100 0.174 0.000 0.751 45 G HN 1.400 nan 8.290 nan 0.000 0.574 46 G N 0.266 109.158 108.800 0.154 0.000 2.434 46 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.214 46 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.214 46 G C 1.769 176.711 174.900 0.070 0.000 1.202 46 G CA 1.157 46.334 45.100 0.128 0.000 0.788 46 G HN 0.295 nan 8.290 nan 0.000 0.539 47 V N 1.691 121.638 119.914 0.055 0.000 2.231 47 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 47 V C 2.821 178.870 176.094 -0.074 0.000 1.058 47 V CA 1.671 63.939 62.300 -0.054 0.000 1.022 47 V CB -0.435 31.280 31.823 -0.179 0.000 0.640 47 V HN 0.301 nan 8.190 nan 0.000 0.445 48 I N -0.057 120.477 120.570 -0.061 0.000 2.290 48 I HA -0.268 3.902 4.170 -0.000 0.000 0.253 48 I C 1.914 177.924 176.117 -0.178 0.000 1.112 48 I CA 2.148 63.385 61.300 -0.105 0.000 1.377 48 I CB -1.494 36.467 38.000 -0.066 0.000 1.060 48 I HN 0.650 nan 8.210 nan 0.000 0.428 49 G N -2.161 106.551 108.800 -0.146 0.000 2.901 49 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.194 49 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.194 49 G C 0.208 175.016 174.900 -0.153 0.000 1.020 49 G CA -0.459 44.523 45.100 -0.197 0.000 0.787 49 G HN 0.282 nan 8.290 nan 0.000 0.477 50 Y N 1.665 121.977 120.300 0.020 0.000 2.397 50 Y HA 0.595 5.145 4.550 -0.000 0.000 0.335 50 Y C 0.937 176.859 175.900 0.037 0.000 1.213 50 Y CA 0.073 58.193 58.100 0.034 0.000 1.391 50 Y CB 0.800 39.284 38.460 0.040 0.000 1.293 50 Y HN -0.165 nan 8.280 nan 0.000 0.557 51 K N 0.897 121.432 120.400 0.224 0.000 2.318 51 K HA 0.410 4.730 4.320 -0.000 0.000 0.249 51 K C 0.589 177.257 176.600 0.114 0.000 0.942 51 K CA 0.247 56.615 56.287 0.135 0.000 0.808 51 K CB 1.799 34.357 32.500 0.097 0.000 1.189 51 K HN 0.870 nan 8.250 nan 0.000 0.428 52 G N 1.652 110.504 108.800 0.088 0.000 2.692 52 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.339 52 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.339 52 G C 1.141 176.077 174.900 0.060 0.000 1.226 52 G CA 1.300 46.441 45.100 0.069 0.000 0.979 52 G HN 0.582 nan 8.290 nan 0.000 0.549 53 S N 0.120 115.848 115.700 0.047 0.000 2.351 53 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 53 S C 2.559 177.154 174.600 -0.009 0.000 1.035 53 S CA 2.133 60.349 58.200 0.026 0.000 1.031 53 S CB -0.348 62.865 63.200 0.021 0.000 0.928 53 S HN 0.581 nan 8.310 nan 0.000 0.433 54 R N 1.477 121.957 120.500 -0.033 0.000 2.119 54 R HA -0.097 4.243 4.340 -0.000 0.000 0.246 54 R C 2.201 178.361 176.300 -0.233 0.000 1.146 54 R CA 1.483 57.461 56.100 -0.204 0.000 0.962 54 R CB -1.037 29.102 30.300 -0.268 0.000 0.863 54 R HN 0.563 nan 8.270 nan 0.000 0.442 55 K N -0.318 120.064 120.400 -0.031 0.000 2.097 55 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 55 K C 2.157 178.755 176.600 -0.003 0.000 1.052 55 K CA 1.790 58.101 56.287 0.039 0.000 0.932 55 K CB -0.523 32.035 32.500 0.098 0.000 0.716 55 K HN 0.407 nan 8.250 nan 0.000 0.455 56 G N 0.852 109.646 108.800 -0.010 0.000 2.484 56 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 56 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 56 G C 0.681 175.559 174.900 -0.036 0.000 1.130 56 G CA 0.372 45.466 45.100 -0.010 0.000 0.784 56 G HN 0.299 nan 8.290 nan 0.000 0.543 57 T N 1.636 116.147 114.554 -0.071 0.000 2.906 57 T HA 0.098 4.448 4.350 -0.000 0.000 0.329 57 T C -0.353 174.329 174.700 -0.029 0.000 1.091 57 T CA -0.341 61.719 62.100 -0.066 0.000 1.127 57 T CB 1.227 70.013 68.868 -0.137 0.000 1.035 57 T HN 0.033 nan 8.240 nan 0.000 0.547 58 P HA -0.096 nan 4.420 nan 0.000 0.221 58 P C 1.095 178.448 177.300 0.088 0.000 1.150 58 P CA 0.928 64.046 63.100 0.031 0.000 0.800 58 P CB -0.080 31.640 31.700 0.034 0.000 0.787 59 Y N 2.043 122.324 120.300 -0.032 0.000 2.114 59 Y HA -0.079 4.471 4.550 -0.000 0.000 0.284 59 Y C 2.689 178.633 175.900 0.073 0.000 1.143 59 Y CA 1.372 59.482 58.100 0.015 0.000 1.135 59 Y CB -1.322 37.147 38.460 0.015 0.000 0.980 59 Y HN -0.064 nan 8.280 nan 0.000 0.499 60 A N 0.596 123.398 122.820 -0.030 0.000 1.917 60 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 60 A C 2.474 180.042 177.584 -0.027 0.000 1.182 60 A CA 2.418 54.477 52.037 0.037 0.000 0.633 60 A CB -1.568 17.468 19.000 0.061 0.000 0.819 60 A HN 0.622 nan 8.150 nan 0.000 0.448 61 A N -1.044 121.764 122.820 -0.021 0.000 1.933 61 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 61 A C 2.200 179.763 177.584 -0.035 0.000 1.175 61 A CA 1.875 53.904 52.037 -0.013 0.000 0.628 61 A CB -0.557 18.438 19.000 -0.009 0.000 0.814 61 A HN 0.704 nan 8.150 nan 0.000 0.444 62 Q N -0.347 119.415 119.800 -0.063 0.000 2.016 62 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 62 Q C 2.071 177.998 176.000 -0.121 0.000 0.978 62 Q CA 1.490 57.254 55.803 -0.065 0.000 0.833 62 Q CB -0.238 28.489 28.738 -0.019 0.000 0.895 62 Q HN 0.671 nan 8.270 nan 0.000 0.427 63 L N 0.239 121.309 121.223 -0.256 0.000 1.989 63 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 63 L C 2.624 179.431 176.870 -0.105 0.000 1.071 63 L CA 1.335 56.044 54.840 -0.218 0.000 0.749 63 L CB -0.849 41.022 42.059 -0.313 0.000 0.890 63 L HN 0.343 nan 8.230 nan 0.000 0.431 64 A N -0.125 122.658 122.820 -0.063 0.000 1.933 64 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 64 A C 2.533 180.113 177.584 -0.006 0.000 1.175 64 A CA 1.662 53.688 52.037 -0.017 0.000 0.628 64 A CB -0.588 18.433 19.000 0.035 0.000 0.814 64 A HN 0.438 nan 8.150 nan 0.000 0.444 65 A N -0.020 122.795 122.820 -0.010 0.000 1.877 65 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 65 A C 2.152 179.732 177.584 -0.008 0.000 1.186 65 A CA 1.575 53.613 52.037 0.002 0.000 0.620 65 A CB -0.651 18.348 19.000 -0.002 0.000 0.822 65 A HN 0.483 nan 8.150 nan 0.000 0.443 66 L N -0.554 120.655 121.223 -0.023 0.000 2.083 66 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 66 L C 2.432 179.285 176.870 -0.028 0.000 1.083 66 L CA 1.502 56.328 54.840 -0.023 0.000 0.752 66 L CB -0.639 41.402 42.059 -0.029 0.000 0.899 66 L HN 0.416 nan 8.230 nan 0.000 0.433 67 D N 0.488 120.863 120.400 -0.042 0.000 2.087 67 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 67 D C 2.183 178.455 176.300 -0.047 0.000 0.993 67 D CA 1.711 55.676 54.000 -0.057 0.000 0.828 67 D CB 0.045 40.795 40.800 -0.083 0.000 0.968 67 D HN 0.211 nan 8.370 nan 0.000 0.448 68 A N 0.931 123.735 122.820 -0.027 0.000 1.884 68 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 68 A C 2.446 180.026 177.584 -0.008 0.000 1.197 68 A CA 3.263 55.296 52.037 -0.006 0.000 0.637 68 A CB -1.371 17.651 19.000 0.036 0.000 0.827 68 A HN 0.390 nan 8.150 nan 0.000 0.450 69 A N -0.317 122.501 122.820 -0.004 0.000 1.837 69 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 69 A C 2.055 179.640 177.584 0.002 0.000 1.210 69 A CA 2.159 54.196 52.037 -0.000 0.000 0.632 69 A CB -0.794 18.205 19.000 -0.001 0.000 0.843 69 A HN 0.565 nan 8.150 nan 0.000 0.448 70 K N -0.354 120.043 120.400 -0.004 0.000 1.986 70 K HA -0.267 4.053 4.320 -0.000 0.000 0.230 70 K C 2.039 178.647 176.600 0.013 0.000 1.048 70 K CA 2.178 58.465 56.287 -0.000 0.000 1.008 70 K CB -0.409 32.083 32.500 -0.013 0.000 0.737 70 K HN 0.426 nan 8.250 nan 0.000 0.447 71 K N 0.026 120.425 120.400 -0.003 0.000 2.163 71 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 71 K C 2.116 178.757 176.600 0.068 0.000 1.048 71 K CA 1.734 58.031 56.287 0.016 0.000 0.928 71 K CB -0.267 32.208 32.500 -0.041 0.000 0.716 71 K HN 0.329 nan 8.250 nan 0.000 0.459 72 A N 0.420 123.257 122.820 0.028 0.000 2.072 72 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 72 A C 1.972 179.613 177.584 0.094 0.000 1.156 72 A CA 0.555 52.612 52.037 0.032 0.000 0.701 72 A CB -0.138 18.851 19.000 -0.019 0.000 0.816 72 A HN 0.087 nan 8.150 nan 0.000 0.458 73 M N 0.116 119.756 119.600 0.067 0.000 2.080 73 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 73 M C 2.524 178.874 176.300 0.083 0.000 1.068 73 M CA 1.704 57.039 55.300 0.060 0.000 1.109 73 M CB -1.652 30.969 32.600 0.034 0.000 1.342 73 M HN 0.470 nan 8.290 nan 0.000 0.405 74 A N -0.192 122.686 122.820 0.097 0.000 1.869 74 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 74 A C 1.924 179.563 177.584 0.092 0.000 1.203 74 A CA 1.836 53.919 52.037 0.077 0.000 0.638 74 A CB -1.557 17.488 19.000 0.075 0.000 0.831 74 A HN 0.502 nan 8.150 nan 0.000 0.450 75 Y N -0.334 119.966 120.300 0.000 0.000 2.738 75 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 75 Y C 2.032 177.935 175.900 0.005 0.000 1.156 75 Y CA 1.099 59.202 58.100 0.005 0.000 1.410 75 Y CB -0.517 37.949 38.460 0.011 0.000 0.966 75 Y HN 0.620 nan 8.280 nan 0.000 0.568 76 G N -1.871 107.007 108.800 0.131 0.000 2.176 76 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 76 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 76 G C 0.377 175.319 174.900 0.070 0.000 0.986 76 G CA -0.066 45.080 45.100 0.076 0.000 0.643 76 G HN 0.054 nan 8.290 nan 0.000 0.522 77 M N 0.265 119.917 119.600 0.086 0.000 2.235 77 M HA 0.096 4.576 4.480 -0.000 0.000 0.336 77 M C 1.421 177.742 176.300 0.035 0.000 1.146 77 M CA 1.417 56.749 55.300 0.054 0.000 1.018 77 M CB 0.436 33.062 32.600 0.043 0.000 1.694 77 M HN 0.550 nan 8.290 nan 0.000 0.451 78 Q N 0.363 120.177 119.800 0.023 0.000 2.181 78 Q HA 0.151 4.491 4.340 -0.000 0.000 0.244 78 Q C -0.204 175.801 176.000 0.008 0.000 0.745 78 Q CA 0.003 55.816 55.803 0.016 0.000 0.934 78 Q CB 1.095 29.842 28.738 0.015 0.000 1.220 78 Q HN 0.719 nan 8.270 nan 0.000 0.478 79 S N 1.098 116.802 115.700 0.006 0.000 2.677 79 S HA 0.553 5.023 4.470 -0.000 0.000 0.283 79 S C -0.840 173.754 174.600 -0.009 0.000 1.159 79 S CA -0.618 57.580 58.200 -0.002 0.000 1.001 79 S CB 1.408 64.606 63.200 -0.002 0.000 1.032 79 S HN 0.168 nan 8.310 nan 0.000 0.487 80 V N 1.335 121.239 119.914 -0.017 0.000 2.919 80 V HA 0.745 4.865 4.120 -0.000 0.000 0.316 80 V C -0.958 175.108 176.094 -0.047 0.000 1.077 80 V CA -0.753 61.528 62.300 -0.032 0.000 0.977 80 V CB 2.051 33.855 31.823 -0.032 0.000 1.039 80 V HN 0.764 nan 8.190 nan 0.000 0.441 81 D N 2.088 122.443 120.400 -0.075 0.000 2.460 81 D HA 0.421 5.061 4.640 -0.000 0.000 0.232 81 D C -0.253 175.963 176.300 -0.140 0.000 1.079 81 D CA -0.014 53.931 54.000 -0.093 0.000 0.864 81 D CB 1.782 42.524 40.800 -0.096 0.000 1.048 81 D HN 0.537 nan 8.370 nan 0.000 0.523 82 V N 3.411 123.261 119.914 -0.106 0.000 2.655 82 V HA 0.148 4.268 4.120 -0.000 0.000 0.300 82 V C 0.807 176.813 176.094 -0.146 0.000 1.044 82 V CA 0.155 62.385 62.300 -0.117 0.000 1.095 82 V CB 0.716 32.500 31.823 -0.066 0.000 0.952 82 V HN 0.364 nan 8.190 nan 0.000 0.485 83 I N 5.100 125.558 120.570 -0.187 0.000 2.542 83 I HA 0.267 4.437 4.170 -0.000 0.000 0.278 83 I C -0.265 175.822 176.117 -0.051 0.000 1.069 83 I CA -0.618 60.584 61.300 -0.164 0.000 1.100 83 I CB 1.681 39.471 38.000 -0.350 0.000 1.204 83 I HN 0.469 nan 8.210 nan 0.000 0.470 84 V N 3.305 123.206 119.914 -0.022 0.000 2.775 84 V HA 0.568 4.688 4.120 -0.000 0.000 0.299 84 V C 0.190 176.299 176.094 0.024 0.000 1.062 84 V CA -0.392 61.908 62.300 0.001 0.000 1.063 84 V CB 0.944 32.757 31.823 -0.017 0.000 0.994 84 V HN 0.709 nan 8.190 nan 0.000 0.483 85 R N 2.061 122.573 120.500 0.021 0.000 2.510 85 R HA 0.626 4.966 4.340 -0.000 0.000 0.287 85 R C -0.020 176.243 176.300 -0.062 0.000 1.084 85 R CA 0.031 56.144 56.100 0.023 0.000 0.934 85 R CB 1.932 32.296 30.300 0.108 0.000 1.201 85 R HN 1.611 nan 8.270 nan 0.000 0.431 86 G N 0.541 109.301 108.800 -0.067 0.000 2.663 86 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 86 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 86 G C 0.083 174.909 174.900 -0.122 0.000 1.288 86 G CA -0.231 44.794 45.100 -0.124 0.000 0.836 86 G HN 0.549 nan 8.290 nan 0.000 0.584 87 T N -1.151 113.320 114.554 -0.138 0.000 3.145 87 T HA 0.595 4.945 4.350 -0.000 0.000 0.281 87 T C 1.424 175.906 174.700 -0.364 0.000 1.003 87 T CA 1.070 63.085 62.100 -0.141 0.000 0.901 87 T CB 0.622 69.483 68.868 -0.012 0.000 1.112 87 T HN 1.928 nan 8.240 nan 0.000 0.535 88 G N 1.440 109.921 108.800 -0.531 0.000 2.771 88 G HA2 0.446 4.406 3.960 -0.000 0.000 0.242 88 G HA3 0.446 4.406 3.960 -0.000 0.000 0.242 88 G C 0.333 174.901 174.900 -0.553 0.000 1.233 88 G CA -0.274 44.297 45.100 -0.882 0.000 0.858 88 G HN 0.734 nan 8.290 nan 0.000 0.591 89 A N -1.082 121.449 122.820 -0.482 0.000 2.332 89 A HA 0.608 4.928 4.320 -0.000 0.000 0.258 89 A C 1.616 179.116 177.584 -0.139 0.000 1.087 89 A CA 0.973 52.887 52.037 -0.206 0.000 0.802 89 A CB 0.102 19.045 19.000 -0.094 0.000 1.042 89 A HN 2.585 nan 8.150 nan 0.000 0.489 90 G N 0.202 108.955 108.800 -0.078 0.000 2.253 90 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.251 90 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.251 90 G C 1.442 176.311 174.900 -0.053 0.000 0.998 90 G CA 0.864 45.936 45.100 -0.048 0.000 0.621 90 G HN 0.869 nan 8.290 nan 0.000 0.524 91 R N 0.838 121.286 120.500 -0.087 0.000 2.119 91 R HA -0.146 4.194 4.340 -0.000 0.000 0.246 91 R C 2.066 178.340 176.300 -0.043 0.000 1.146 91 R CA 2.220 58.273 56.100 -0.077 0.000 0.962 91 R CB -0.265 29.972 30.300 -0.104 0.000 0.863 91 R HN 0.533 nan 8.270 nan 0.000 0.442 92 E N 0.074 120.253 120.200 -0.035 0.000 2.122 92 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 92 E C 2.000 178.596 176.600 -0.007 0.000 0.977 92 E CA 0.462 56.851 56.400 -0.019 0.000 0.820 92 E CB -0.174 29.518 29.700 -0.014 0.000 0.770 92 E HN 0.303 nan 8.360 nan 0.000 0.462 93 Q N 0.387 120.186 119.800 -0.001 0.000 2.226 93 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 93 Q C 1.877 177.882 176.000 0.009 0.000 0.975 93 Q CA 1.047 56.859 55.803 0.015 0.000 0.866 93 Q CB -0.119 28.639 28.738 0.034 0.000 0.915 93 Q HN 0.212 nan 8.270 nan 0.000 0.440 94 A N 0.939 123.759 122.820 -0.001 0.000 1.825 94 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 94 A C 2.098 179.681 177.584 -0.001 0.000 1.206 94 A CA 1.041 53.078 52.037 -0.001 0.000 0.609 94 A CB -0.876 18.123 19.000 -0.002 0.000 0.851 94 A HN 0.323 nan 8.150 nan 0.000 0.445 95 I N -0.721 119.845 120.570 -0.007 0.000 2.182 95 I HA -0.380 3.790 4.170 -0.000 0.000 0.248 95 I C 2.719 178.833 176.117 -0.004 0.000 1.073 95 I CA 2.097 63.392 61.300 -0.009 0.000 1.335 95 I CB -0.390 37.602 38.000 -0.013 0.000 1.031 95 I HN 0.350 nan 8.210 nan 0.000 0.420 96 R N 1.173 121.674 120.500 0.001 0.000 2.096 96 R HA -0.174 4.165 4.340 -0.000 0.000 0.229 96 R C 2.373 178.678 176.300 0.008 0.000 1.134 96 R CA 2.176 58.280 56.100 0.006 0.000 0.917 96 R CB -0.981 29.328 30.300 0.014 0.000 0.832 96 R HN 0.365 nan 8.270 nan 0.000 0.430 97 A N 0.794 123.620 122.820 0.010 0.000 1.869 97 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 97 A C 2.342 179.928 177.584 0.004 0.000 1.203 97 A CA 2.068 54.110 52.037 0.009 0.000 0.638 97 A CB -1.105 17.898 19.000 0.005 0.000 0.831 97 A HN 0.400 nan 8.150 nan 0.000 0.450 98 L N -0.939 120.284 121.223 0.001 0.000 2.034 98 L HA -0.377 3.963 4.340 -0.000 0.000 0.217 98 L C 2.995 179.864 176.870 -0.002 0.000 1.077 98 L CA 2.326 57.165 54.840 -0.002 0.000 0.769 98 L CB -0.962 41.093 42.059 -0.006 0.000 0.890 98 L HN 0.583 nan 8.230 nan 0.000 0.435 99 Q N -0.312 119.487 119.800 -0.002 0.000 2.002 99 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 99 Q C 1.473 177.474 176.000 0.001 0.000 0.988 99 Q CA 1.594 57.396 55.803 -0.002 0.000 0.843 99 Q CB -0.255 28.482 28.738 -0.002 0.000 0.908 99 Q HN 0.542 nan 8.270 nan 0.000 0.420 100 A N 1.152 123.975 122.820 0.005 0.000 3.117 100 A HA 0.168 4.488 4.320 -0.000 0.000 0.255 100 A C 0.483 178.071 177.584 0.008 0.000 1.583 100 A CA 0.072 52.114 52.037 0.007 0.000 1.234 100 A CB -0.293 18.714 19.000 0.011 0.000 1.076 100 A HN 0.272 nan 8.150 nan 0.000 0.653 101 S N -2.085 113.619 115.700 0.005 0.000 2.977 101 S HA 0.477 4.947 4.470 -0.000 0.000 0.250 101 S C 1.133 175.736 174.600 0.005 0.000 1.005 101 S CA 0.702 58.905 58.200 0.005 0.000 1.081 101 S CB -0.371 62.831 63.200 0.003 0.000 1.018 101 S HN 1.942 nan 8.310 nan 0.000 0.539 102 G N 2.566 111.369 108.800 0.005 0.000 4.655 102 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 102 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 102 G C 0.127 175.030 174.900 0.004 0.000 1.403 102 G CA -0.058 45.045 45.100 0.005 0.000 0.931 102 G HN 0.721 nan 8.290 nan 0.000 0.654 103 L N 2.159 123.385 121.223 0.004 0.000 2.848 103 L HA -0.023 4.317 4.340 -0.000 0.000 0.286 103 L C 1.248 178.117 176.870 -0.001 0.000 1.150 103 L CA 0.435 55.276 54.840 0.002 0.000 0.958 103 L CB 0.201 42.260 42.059 0.001 0.000 1.322 103 L HN 0.649 nan 8.230 nan 0.000 0.469 104 Q N 3.337 123.136 119.800 -0.001 0.000 2.263 104 Q HA 0.124 4.464 4.340 -0.000 0.000 0.270 104 Q C -0.668 175.327 176.000 -0.008 0.000 1.104 104 Q CA -0.467 55.334 55.803 -0.003 0.000 0.909 104 Q CB 0.820 29.557 28.738 -0.002 0.000 1.214 104 Q HN 0.461 nan 8.270 nan 0.000 0.400 105 V N 6.948 126.855 119.914 -0.010 0.000 2.352 105 V HA -0.003 4.117 4.120 -0.000 0.000 0.253 105 V C 1.084 177.168 176.094 -0.018 0.000 1.083 105 V CA -0.102 62.188 62.300 -0.017 0.000 0.993 105 V CB 0.605 32.418 31.823 -0.017 0.000 1.111 105 V HN 0.779 nan 8.190 nan 0.000 0.490 106 K N 2.647 123.034 120.400 -0.021 0.000 2.147 106 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 106 K C 0.887 177.473 176.600 -0.023 0.000 1.049 106 K CA 1.103 57.378 56.287 -0.020 0.000 0.936 106 K CB 0.118 32.605 32.500 -0.020 0.000 0.722 106 K HN 0.839 nan 8.250 nan 0.000 0.446 107 S N -1.221 114.460 115.700 -0.030 0.000 2.627 107 S HA 0.514 4.984 4.470 -0.000 0.000 0.268 107 S C -1.034 173.542 174.600 -0.040 0.000 1.130 107 S CA -1.115 57.067 58.200 -0.031 0.000 0.819 107 S CB 1.002 64.183 63.200 -0.031 0.000 1.100 107 S HN -0.007 nan 8.310 nan 0.000 0.465 108 I N 1.004 121.553 120.570 -0.035 0.000 2.689 108 I HA 0.774 4.944 4.170 -0.000 0.000 0.299 108 I C -1.216 174.879 176.117 -0.035 0.000 1.059 108 I CA -1.199 60.078 61.300 -0.038 0.000 1.055 108 I CB 2.244 40.227 38.000 -0.028 0.000 1.243 108 I HN 0.571 nan 8.210 nan 0.000 0.425 109 V N 3.632 123.522 119.914 -0.040 0.000 2.697 109 V HA 0.151 4.271 4.120 -0.000 0.000 0.296 109 V C -0.701 175.381 176.094 -0.021 0.000 1.140 109 V CA -0.696 61.587 62.300 -0.029 0.000 0.921 109 V CB 2.035 33.837 31.823 -0.035 0.000 1.036 109 V HN 0.769 nan 8.190 nan 0.000 0.438 110 D N 2.989 123.384 120.400 -0.010 0.000 2.389 110 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 110 D C -0.274 176.031 176.300 0.009 0.000 1.128 110 D CA 0.451 54.450 54.000 -0.002 0.000 0.884 110 D CB 1.895 42.694 40.800 -0.000 0.000 1.194 110 D HN 0.767 nan 8.370 nan 0.000 0.441 111 D N 1.712 122.125 120.400 0.021 0.000 2.651 111 D HA 0.051 4.691 4.640 -0.000 0.000 0.280 111 D C -0.719 175.604 176.300 0.038 0.000 1.496 111 D CA -0.247 53.774 54.000 0.035 0.000 0.792 111 D CB 0.392 41.225 40.800 0.056 0.000 1.144 111 D HN 0.174 nan 8.370 nan 0.000 0.470 112 T N 3.773 118.343 114.554 0.026 0.000 2.778 112 T HA 0.107 4.457 4.350 -0.000 0.000 0.282 112 T C -2.081 172.631 174.700 0.019 0.000 0.983 112 T CA -0.498 61.613 62.100 0.019 0.000 1.193 112 T CB 0.734 69.605 68.868 0.005 0.000 0.938 112 T HN 0.227 nan 8.240 nan 0.000 0.523 113 P HA 0.405 nan 4.420 nan 0.000 0.272 113 P C -0.864 176.436 177.300 0.000 0.000 1.230 113 P CA -0.462 62.639 63.100 0.001 0.000 0.788 113 P CB 1.015 32.708 31.700 -0.012 0.000 0.949 114 V N 2.669 122.582 119.914 -0.001 0.000 2.817 114 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 114 V C -2.613 173.485 176.094 0.006 0.000 1.151 114 V CA -1.748 60.566 62.300 0.022 0.000 0.929 114 V CB 2.012 33.876 31.823 0.067 0.000 1.030 114 V HN 0.603 nan 8.190 nan 0.000 0.427 115 P HA 0.445 nan 4.420 nan 0.000 0.277 115 P C -0.851 176.543 177.300 0.156 0.000 1.240 115 P CA -0.159 62.930 63.100 -0.019 0.000 0.798 115 P CB 0.714 32.408 31.700 -0.009 0.000 0.979 116 H N 1.246 120.315 119.070 -0.001 0.000 2.713 116 H HA 0.235 4.791 4.556 -0.000 0.000 0.294 116 H C -0.058 175.271 175.328 0.002 0.000 1.366 116 H CA -0.667 55.382 56.048 0.001 0.000 1.139 116 H CB -1.576 28.187 29.762 0.001 0.000 1.487 116 H HN 0.540 nan 8.280 nan 0.000 0.504 117 N N -0.094 118.676 118.700 0.117 0.000 2.531 117 N HA -0.141 4.599 4.740 -0.000 0.000 0.279 117 N C 0.689 176.226 175.510 0.045 0.000 1.267 117 N CA 0.212 53.300 53.050 0.064 0.000 0.663 117 N CB -0.464 38.054 38.487 0.053 0.000 0.886 117 N HN 0.665 nan 8.380 nan 0.000 0.544 118 G N -0.081 108.735 108.800 0.027 0.000 2.613 118 G HA2 0.201 4.161 3.960 -0.000 0.000 0.218 118 G HA3 0.201 4.161 3.960 -0.000 0.000 0.218 118 G C 0.216 175.122 174.900 0.010 0.000 1.508 118 G CA 0.333 45.440 45.100 0.012 0.000 0.788 118 G HN 0.529 nan 8.290 nan 0.000 0.603 119 C N 1.199 120.503 119.300 0.005 0.000 2.401 119 C HA 0.633 5.093 4.460 -0.000 0.000 0.365 119 C C 0.824 175.824 174.990 0.018 0.000 1.250 119 C CA -0.933 58.090 59.018 0.008 0.000 2.131 119 C CB 0.704 28.445 27.740 0.002 0.000 2.445 119 C HN 0.594 nan 8.230 nan 0.000 0.550 120 R N 4.434 124.947 120.500 0.022 0.000 2.458 120 R HA 0.157 4.497 4.340 -0.000 0.000 0.303 120 R C -1.791 174.535 176.300 0.043 0.000 1.013 120 R CA -0.377 55.742 56.100 0.031 0.000 1.026 120 R CB 0.193 30.509 30.300 0.027 0.000 0.948 120 R HN 0.585 nan 8.270 nan 0.000 0.417 121 P HA 0.029 nan 4.420 nan 0.000 0.271 121 P C -0.985 176.388 177.300 0.122 0.000 1.244 121 P CA -0.151 63.008 63.100 0.098 0.000 0.793 121 P CB 0.642 32.422 31.700 0.132 0.000 0.984 122 K N 0.459 120.973 120.400 0.190 0.000 2.276 122 K HA 0.022 4.342 4.320 -0.000 0.000 0.259 122 K C 1.498 178.161 176.600 0.104 0.000 1.001 122 K CA -0.371 56.006 56.287 0.150 0.000 0.927 122 K CB 0.501 33.124 32.500 0.205 0.000 0.969 122 K HN 0.404 nan 8.250 nan 0.000 0.490 123 K N 2.536 122.954 120.400 0.030 0.000 2.059 123 K HA -0.297 4.023 4.320 -0.000 0.000 0.212 123 K C 1.936 178.484 176.600 -0.087 0.000 1.050 123 K CA 2.178 58.456 56.287 -0.016 0.000 0.927 123 K CB -0.063 32.421 32.500 -0.028 0.000 0.714 123 K HN 0.551 nan 8.250 nan 0.000 0.447 124 K N -0.398 119.890 120.400 -0.188 0.000 2.228 124 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 124 K C 1.003 177.224 176.600 -0.632 0.000 1.045 124 K CA 1.830 57.844 56.287 -0.454 0.000 0.931 124 K CB -0.135 31.970 32.500 -0.659 0.000 0.727 124 K HN 0.268 nan 8.250 nan 0.000 0.458 125 F N -0.173 119.770 119.950 -0.012 0.000 2.682 125 F HA 0.294 4.821 4.527 -0.000 0.000 0.308 125 F C 1.881 177.677 175.800 -0.007 0.000 1.093 125 F CA -0.810 57.183 58.000 -0.012 0.000 1.244 125 F CB 0.363 39.361 39.000 -0.003 0.000 1.052 125 F HN -0.142 nan 8.300 nan 0.000 0.573 126 R N 0.781 121.339 120.500 0.098 0.000 1.895 126 R HA 0.032 4.372 4.340 -0.000 0.000 0.164 126 R C 1.294 177.618 176.300 0.039 0.000 1.151 126 R CA 0.246 56.385 56.100 0.066 0.000 1.395 126 R CB -0.315 30.007 30.300 0.036 0.000 0.735 126 R HN -0.145 nan 8.270 nan 0.000 0.568 127 K N -0.945 119.462 120.400 0.012 0.000 3.290 127 K HA -0.219 4.101 4.320 -0.000 0.000 0.309 127 K C -0.730 175.877 176.600 0.011 0.000 1.207 127 K CA 1.231 57.519 56.287 0.002 0.000 0.939 127 K CB -1.001 31.491 32.500 -0.014 0.000 1.230 127 K HN 0.539 nan 8.250 nan 0.000 0.428 128 A N 1.430 124.264 122.820 0.023 0.000 2.586 128 A HA 0.456 4.776 4.320 -0.000 0.000 0.320 128 A C 0.415 178.013 177.584 0.024 0.000 1.281 128 A CA -0.050 52.002 52.037 0.024 0.000 0.775 128 A CB 0.672 19.692 19.000 0.034 0.000 1.122 128 A HN 0.219 nan 8.150 nan 0.000 0.470 129 S N 0.000 115.710 115.700 0.017 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.015 0.000 1.107 129 S CB 0.000 63.207 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517