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 1n32_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 0.000 176.446 176.600 -0.257 0.000 0.988 11 K CA 0.000 56.002 56.287 -0.475 0.000 0.838 11 K CB 0.000 32.275 32.500 -0.375 0.000 1.064 12 R N 2.432 122.804 120.500 -0.212 0.000 2.696 12 R HA 0.204 4.544 4.340 -0.000 0.000 0.355 12 R C -0.606 175.708 176.300 0.023 0.000 1.138 12 R CA -0.312 55.763 56.100 -0.042 0.000 1.059 12 R CB 0.487 30.799 30.300 0.021 0.000 1.380 12 R HN 0.019 nan 8.270 nan 0.000 0.578 13 Q N 0.192 119.998 119.800 0.010 0.000 3.019 13 Q HA -0.176 4.164 4.340 -0.000 0.000 0.077 13 Q C 0.603 176.646 176.000 0.072 0.000 1.589 13 Q CA 0.632 56.464 55.803 0.047 0.000 0.362 13 Q CB -0.512 28.238 28.738 0.019 0.000 0.627 13 Q HN 0.208 nan 8.270 nan 0.000 0.332 14 V N 0.319 120.295 119.914 0.103 0.000 3.661 14 V HA 0.090 4.210 4.120 -0.000 0.000 0.271 14 V C 1.582 177.712 176.094 0.060 0.000 1.315 14 V CA 1.048 63.398 62.300 0.084 0.000 1.072 14 V CB -0.152 31.733 31.823 0.102 0.000 0.830 14 V HN 0.955 nan 8.190 nan 0.000 0.443 15 A N 1.064 123.919 122.820 0.058 0.000 1.888 15 A HA -0.326 3.994 4.320 -0.000 0.000 0.344 15 A C 1.166 178.772 177.584 0.037 0.000 1.767 15 A CA 1.952 54.014 52.037 0.042 0.000 1.063 15 A CB -2.072 16.947 19.000 0.032 0.000 1.470 15 A HN 1.362 nan 8.150 nan 0.000 0.706 16 S N -0.200 115.520 115.700 0.034 0.000 2.549 16 S HA 0.802 5.272 4.470 -0.000 0.000 0.297 16 S C 0.210 174.830 174.600 0.034 0.000 1.115 16 S CA 0.766 58.984 58.200 0.029 0.000 1.059 16 S CB 1.740 64.953 63.200 0.022 0.000 1.046 16 S HN 2.473 nan 8.310 nan 0.000 0.506 17 G N 1.309 110.129 108.800 0.032 0.000 2.677 17 G HA2 0.622 4.582 3.960 -0.000 0.000 0.283 17 G HA3 0.622 4.582 3.960 -0.000 0.000 0.283 17 G C -1.743 173.184 174.900 0.045 0.000 1.221 17 G CA -1.028 44.098 45.100 0.043 0.000 0.851 17 G HN 0.725 nan 8.290 nan 0.000 0.504 18 R N -0.442 120.107 120.500 0.080 0.000 2.534 18 R HA 0.693 5.033 4.340 -0.000 0.000 0.301 18 R C -0.547 175.832 176.300 0.132 0.000 0.961 18 R CA -0.299 55.853 56.100 0.087 0.000 0.871 18 R CB 2.127 32.541 30.300 0.189 0.000 1.170 18 R HN 0.733 nan 8.270 nan 0.000 0.446 19 A N 3.402 126.243 122.820 0.036 0.000 2.256 19 A HA 0.453 4.773 4.320 -0.000 0.000 0.317 19 A C -1.354 176.245 177.584 0.024 0.000 1.318 19 A CA -0.403 51.676 52.037 0.071 0.000 0.894 19 A CB 0.246 19.260 19.000 0.023 0.000 1.165 19 A HN 0.656 nan 8.150 nan 0.000 0.525 20 Y N 2.477 122.791 120.300 0.024 0.000 2.353 20 Y HA 0.457 5.008 4.550 -0.000 0.000 0.340 20 Y C 0.215 176.146 175.900 0.050 0.000 0.972 20 Y CA -0.422 57.697 58.100 0.032 0.000 1.157 20 Y CB 1.244 39.719 38.460 0.026 0.000 1.157 20 Y HN 0.515 nan 8.280 nan 0.000 0.495 21 I N 3.844 124.498 120.570 0.140 0.000 2.321 21 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 21 I C -0.474 175.732 176.117 0.149 0.000 0.998 21 I CA -0.621 60.751 61.300 0.120 0.000 1.227 21 I CB 0.933 38.961 38.000 0.047 0.000 1.368 21 I HN 0.608 nan 8.210 nan 0.000 0.466 22 H N 6.312 125.421 119.070 0.063 0.000 2.572 22 H HA 0.599 5.155 4.556 -0.000 0.000 0.248 22 H C -0.177 175.165 175.328 0.023 0.000 1.397 22 H CA -0.440 55.635 56.048 0.045 0.000 1.319 22 H CB 0.493 30.279 29.762 0.041 0.000 1.452 22 H HN 0.725 nan 8.280 nan 0.000 0.535 23 A N 3.055 125.768 122.820 -0.179 0.000 2.332 23 A HA 0.608 4.928 4.320 -0.000 0.000 0.258 23 A C -0.060 177.369 177.584 -0.259 0.000 1.087 23 A CA 0.315 52.251 52.037 -0.169 0.000 0.802 23 A CB 0.229 19.144 19.000 -0.143 0.000 1.042 23 A HN 0.877 nan 8.150 nan 0.000 0.489 24 S N -0.535 115.054 115.700 -0.184 0.000 2.627 24 S HA 0.386 4.856 4.470 -0.000 0.000 0.268 24 S C -0.404 174.111 174.600 -0.141 0.000 1.130 24 S CA -0.470 57.642 58.200 -0.147 0.000 0.819 24 S CB -0.244 62.938 63.200 -0.031 0.000 1.100 24 S HN 0.555 nan 8.310 nan 0.000 0.465 25 Y N 1.193 121.510 120.300 0.029 0.000 2.632 25 Y HA 0.275 4.825 4.550 0.000 0.000 0.301 25 Y C 1.895 177.815 175.900 0.033 0.000 1.172 25 Y CA 0.380 58.498 58.100 0.030 0.000 1.328 25 Y CB -0.014 38.467 38.460 0.035 0.000 1.016 25 Y HN 0.584 nan 8.280 nan 0.000 0.529 26 N N -0.240 118.550 118.700 0.149 0.000 2.166 26 N HA 0.075 4.815 4.740 -0.000 0.000 0.213 26 N C -0.727 174.835 175.510 0.087 0.000 1.222 26 N CA 0.261 53.382 53.050 0.117 0.000 0.900 26 N CB 0.485 39.049 38.487 0.128 0.000 1.055 26 N HN 0.338 nan 8.380 nan 0.000 0.515 27 N N -1.637 117.107 118.700 0.074 0.000 5.010 27 N HA 0.010 4.750 4.740 -0.000 0.000 0.197 27 N C -1.981 173.578 175.510 0.082 0.000 1.155 27 N CA -0.168 52.929 53.050 0.078 0.000 0.848 27 N CB 0.105 38.654 38.487 0.104 0.000 1.548 27 N HN -0.223 nan 8.380 nan 0.000 0.529 28 T N 1.728 116.335 114.554 0.087 0.000 2.932 28 T HA 0.776 5.126 4.350 -0.000 0.000 0.289 28 T C -0.677 174.108 174.700 0.142 0.000 1.039 28 T CA -0.588 61.569 62.100 0.094 0.000 1.024 28 T CB 0.844 69.744 68.868 0.054 0.000 1.090 28 T HN 0.656 nan 8.240 nan 0.000 0.496 29 I N 0.700 121.375 120.570 0.175 0.000 2.667 29 I HA 0.613 4.783 4.170 -0.000 0.000 0.288 29 I C -1.422 174.808 176.117 0.189 0.000 1.267 29 I CA -1.135 60.281 61.300 0.194 0.000 1.055 29 I CB 1.320 39.431 38.000 0.184 0.000 1.294 29 I HN 0.503 nan 8.210 nan 0.000 0.429 30 V N 2.681 122.703 119.914 0.181 0.000 2.532 30 V HA 0.735 4.855 4.120 -0.000 0.000 0.295 30 V C -0.011 176.200 176.094 0.195 0.000 1.041 30 V CA -0.252 62.147 62.300 0.165 0.000 0.926 30 V CB 1.290 33.181 31.823 0.113 0.000 0.992 30 V HN 0.798 nan 8.190 nan 0.000 0.457 31 T N 5.938 120.602 114.554 0.184 0.000 2.906 31 T HA 0.542 4.892 4.350 -0.000 0.000 0.302 31 T C -0.417 174.375 174.700 0.154 0.000 1.002 31 T CA -0.232 61.961 62.100 0.154 0.000 0.988 31 T CB 0.791 69.675 68.868 0.027 0.000 0.972 31 T HN 0.533 nan 8.240 nan 0.000 0.447 32 I N 4.183 124.817 120.570 0.108 0.000 2.428 32 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 32 I C 1.127 177.273 176.117 0.048 0.000 1.019 32 I CA -0.317 61.033 61.300 0.084 0.000 1.351 32 I CB 0.989 39.002 38.000 0.022 0.000 1.412 32 I HN 0.708 nan 8.210 nan 0.000 0.513 33 T N 1.466 116.069 114.554 0.081 0.000 2.887 33 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 33 T C -0.545 174.186 174.700 0.051 0.000 1.087 33 T CA -0.908 61.217 62.100 0.042 0.000 1.009 33 T CB 2.210 71.103 68.868 0.041 0.000 1.203 33 T HN 0.527 nan 8.240 nan 0.000 0.518 34 D N 0.163 120.585 120.400 0.036 0.000 2.398 34 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 34 D C -1.789 174.544 176.300 0.055 0.000 1.227 34 D CA -1.945 52.082 54.000 0.044 0.000 0.980 34 D CB -0.489 40.336 40.800 0.042 0.000 1.106 34 D HN 0.243 nan 8.370 nan 0.000 0.493 35 P HA -0.112 nan 4.420 nan 0.000 0.220 35 P C -0.464 176.866 177.300 0.050 0.000 1.142 35 P CA 1.666 64.794 63.100 0.046 0.000 0.801 35 P CB -0.089 31.632 31.700 0.035 0.000 0.764 36 D N -3.306 117.123 120.400 0.048 0.000 2.938 36 D HA 0.311 4.951 4.640 -0.000 0.000 0.369 36 D C 1.103 177.428 176.300 0.041 0.000 1.301 36 D CA -0.415 53.612 54.000 0.045 0.000 0.805 36 D CB -0.524 40.294 40.800 0.029 0.000 1.161 36 D HN 0.117 nan 8.370 nan 0.000 0.474 37 G N 0.947 109.788 108.800 0.067 0.000 2.284 37 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 37 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 37 G C 0.053 174.923 174.900 -0.051 0.000 0.997 37 G CA 0.003 45.114 45.100 0.019 0.000 0.621 37 G HN 0.528 nan 8.290 nan 0.000 0.534 38 N N 3.190 121.878 118.700 -0.021 0.000 2.470 38 N HA 0.464 5.204 4.740 -0.000 0.000 0.268 38 N C -2.279 173.210 175.510 -0.036 0.000 1.136 38 N CA -0.748 52.281 53.050 -0.035 0.000 0.961 38 N CB 1.227 39.707 38.487 -0.011 0.000 1.067 38 N HN 0.224 nan 8.380 nan 0.000 0.468 39 P HA 0.015 nan 4.420 nan 0.000 0.271 39 P C 0.155 177.424 177.300 -0.053 0.000 1.226 39 P CA 0.189 63.256 63.100 -0.055 0.000 0.765 39 P CB 0.976 32.633 31.700 -0.071 0.000 0.835 40 I N 2.296 122.804 120.570 -0.103 0.000 2.385 40 I HA 0.001 4.171 4.170 -0.000 0.000 0.244 40 I C 1.215 177.114 176.117 -0.364 0.000 1.089 40 I CA 1.440 62.569 61.300 -0.285 0.000 1.410 40 I CB 0.083 37.868 38.000 -0.358 0.000 1.117 40 I HN 0.460 nan 8.210 nan 0.000 0.429 41 T N -1.867 112.566 114.554 -0.202 0.000 2.853 41 T HA 0.373 4.723 4.350 -0.000 0.000 0.311 41 T C -1.577 173.176 174.700 0.088 0.000 1.307 41 T CA -0.854 61.185 62.100 -0.101 0.000 1.019 41 T CB 2.031 70.771 68.868 -0.213 0.000 1.264 41 T HN 0.335 nan 8.240 nan 0.000 0.497 42 W N 0.427 121.675 121.300 -0.087 0.000 3.062 42 W HA 0.828 5.488 4.660 0.000 0.000 0.336 42 W C -1.457 175.038 176.519 -0.040 0.000 1.224 42 W CA -1.156 56.155 57.345 -0.057 0.000 1.159 42 W CB 1.034 30.459 29.460 -0.057 0.000 1.454 42 W HN 0.998 nan 8.180 nan 0.000 0.569 43 S N 0.804 116.569 115.700 0.109 0.000 2.638 43 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 43 S C -1.059 173.644 174.600 0.171 0.000 1.157 43 S CA 0.139 58.267 58.200 -0.120 0.000 0.826 43 S CB 1.469 64.605 63.200 -0.107 0.000 1.139 43 S HN 1.238 nan 8.310 nan 0.000 0.474 44 S N 0.193 115.939 115.700 0.076 0.000 2.636 44 S HA 0.546 5.016 4.470 -0.000 0.000 0.266 44 S C 0.964 175.625 174.600 0.102 0.000 1.147 44 S CA -0.038 58.266 58.200 0.173 0.000 0.815 44 S CB 0.422 63.824 63.200 0.338 0.000 1.119 44 S HN 1.386 nan 8.310 nan 0.000 0.470 45 G N 0.270 109.147 108.800 0.129 0.000 2.448 45 G HA2 0.146 4.106 3.960 -0.000 0.000 0.219 45 G HA3 0.146 4.106 3.960 -0.000 0.000 0.219 45 G C 1.189 176.175 174.900 0.144 0.000 1.127 45 G CA 1.016 46.203 45.100 0.145 0.000 0.766 45 G HN 1.273 nan 8.290 nan 0.000 0.552 46 G N 0.241 109.119 108.800 0.131 0.000 2.411 46 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.213 46 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.213 46 G C 1.713 176.641 174.900 0.046 0.000 1.166 46 G CA 0.866 46.032 45.100 0.110 0.000 0.802 46 G HN 0.249 nan 8.290 nan 0.000 0.533 47 V N 1.371 121.292 119.914 0.012 0.000 2.370 47 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 47 V C 1.982 178.005 176.094 -0.119 0.000 1.068 47 V CA 1.222 63.443 62.300 -0.131 0.000 1.061 47 V CB -0.380 31.259 31.823 -0.307 0.000 0.656 47 V HN 0.291 nan 8.190 nan 0.000 0.455 48 I N -1.063 119.453 120.570 -0.090 0.000 3.747 48 I HA 0.261 4.431 4.170 -0.000 0.000 0.250 48 I C 2.144 178.180 176.117 -0.135 0.000 1.364 48 I CA 0.602 61.823 61.300 -0.132 0.000 0.808 48 I CB -0.158 37.745 38.000 -0.160 0.000 1.706 48 I HN 0.150 nan 8.210 nan 0.000 0.795 49 G N -0.193 108.460 108.800 -0.245 0.000 2.432 49 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 49 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 49 G C 0.476 175.295 174.900 -0.135 0.000 1.135 49 G CA 0.220 45.182 45.100 -0.230 0.000 0.767 49 G HN 0.439 nan 8.290 nan 0.000 0.550 50 Y N 0.639 120.948 120.300 0.015 0.000 2.721 50 Y HA 0.068 4.618 4.550 -0.000 0.000 0.329 50 Y C 1.717 177.635 175.900 0.031 0.000 1.211 50 Y CA -0.031 58.087 58.100 0.029 0.000 1.512 50 Y CB 0.809 39.290 38.460 0.034 0.000 1.249 50 Y HN -0.015 nan 8.280 nan 0.000 0.549 51 K N 2.103 122.631 120.400 0.213 0.000 2.313 51 K HA 0.138 4.458 4.320 -0.000 0.000 0.197 51 K C 1.279 177.941 176.600 0.104 0.000 1.061 51 K CA 0.624 56.987 56.287 0.127 0.000 0.980 51 K CB 0.662 33.217 32.500 0.092 0.000 0.888 51 K HN 0.923 nan 8.250 nan 0.000 0.502 52 G N -0.485 108.373 108.800 0.097 0.000 2.581 52 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.194 52 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.194 52 G C 0.827 175.754 174.900 0.046 0.000 1.814 52 G CA 0.071 45.210 45.100 0.066 0.000 0.745 52 G HN 0.072 nan 8.290 nan 0.000 0.802 53 S N 0.780 116.497 115.700 0.027 0.000 2.442 53 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 53 S C 2.093 176.677 174.600 -0.027 0.000 1.007 53 S CA 1.755 59.960 58.200 0.009 0.000 0.965 53 S CB -0.189 63.014 63.200 0.005 0.000 0.773 53 S HN 0.440 nan 8.310 nan 0.000 0.504 54 R N 0.446 120.900 120.500 -0.076 0.000 2.334 54 R HA 0.259 4.599 4.340 -0.000 0.000 0.216 54 R C 1.282 177.460 176.300 -0.203 0.000 0.905 54 R CA -0.037 55.936 56.100 -0.211 0.000 1.064 54 R CB -0.477 29.546 30.300 -0.463 0.000 1.046 54 R HN 0.340 nan 8.270 nan 0.000 0.508 55 K N 0.994 121.374 120.400 -0.032 0.000 2.209 55 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 55 K C 1.951 178.566 176.600 0.025 0.000 1.048 55 K CA 1.533 57.852 56.287 0.053 0.000 0.940 55 K CB -0.121 32.440 32.500 0.102 0.000 0.729 55 K HN 0.369 nan 8.250 nan 0.000 0.451 56 G N 0.839 109.642 108.800 0.006 0.000 2.421 56 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 56 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 56 G C 0.667 175.556 174.900 -0.018 0.000 1.143 56 G CA 0.132 45.237 45.100 0.007 0.000 0.784 56 G HN 0.207 nan 8.290 nan 0.000 0.541 57 T N 2.187 116.709 114.554 -0.053 0.000 2.897 57 T HA 0.068 4.418 4.350 -0.000 0.000 0.304 57 T C -0.455 174.242 174.700 -0.005 0.000 1.051 57 T CA -0.189 61.879 62.100 -0.054 0.000 1.132 57 T CB 1.230 70.012 68.868 -0.144 0.000 1.066 57 T HN 0.054 nan 8.240 nan 0.000 0.518 58 P HA -0.122 nan 4.420 nan 0.000 0.220 58 P C 1.113 178.483 177.300 0.117 0.000 1.148 58 P CA 0.989 64.119 63.100 0.051 0.000 0.803 58 P CB -0.042 31.685 31.700 0.044 0.000 0.782 59 Y N 1.983 122.283 120.300 0.000 0.000 2.114 59 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 59 Y C 2.706 178.672 175.900 0.110 0.000 1.143 59 Y CA 1.288 59.420 58.100 0.053 0.000 1.135 59 Y CB -1.363 37.138 38.460 0.069 0.000 0.980 59 Y HN -0.062 nan 8.280 nan 0.000 0.499 60 A N 0.553 123.427 122.820 0.090 0.000 1.927 60 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 60 A C 2.496 180.093 177.584 0.022 0.000 1.185 60 A CA 2.578 54.685 52.037 0.117 0.000 0.639 60 A CB -1.592 17.480 19.000 0.119 0.000 0.820 60 A HN 0.624 nan 8.150 nan 0.000 0.451 61 A N -0.974 121.857 122.820 0.019 0.000 1.883 61 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 61 A C 2.219 179.794 177.584 -0.015 0.000 1.186 61 A CA 2.040 54.085 52.037 0.013 0.000 0.624 61 A CB -0.687 18.322 19.000 0.015 0.000 0.822 61 A HN 0.706 nan 8.150 nan 0.000 0.444 62 Q N -0.327 119.450 119.800 -0.037 0.000 2.002 62 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 62 Q C 2.084 178.011 176.000 -0.121 0.000 0.988 62 Q CA 1.862 57.629 55.803 -0.060 0.000 0.843 62 Q CB -0.318 28.402 28.738 -0.030 0.000 0.908 62 Q HN 0.658 nan 8.270 nan 0.000 0.420 63 L N 0.313 121.383 121.223 -0.255 0.000 1.997 63 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 63 L C 2.663 179.459 176.870 -0.123 0.000 1.074 63 L CA 1.385 56.082 54.840 -0.238 0.000 0.763 63 L CB -0.937 40.922 42.059 -0.333 0.000 0.890 63 L HN 0.402 nan 8.230 nan 0.000 0.434 64 A N 0.006 122.780 122.820 -0.076 0.000 1.865 64 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 64 A C 2.554 180.125 177.584 -0.022 0.000 1.191 64 A CA 2.077 54.094 52.037 -0.034 0.000 0.623 64 A CB -0.862 18.150 19.000 0.020 0.000 0.826 64 A HN 0.444 nan 8.150 nan 0.000 0.444 65 A N -0.323 122.490 122.820 -0.011 0.000 1.908 65 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 65 A C 2.183 179.759 177.584 -0.014 0.000 1.181 65 A CA 1.643 53.680 52.037 0.001 0.000 0.627 65 A CB -0.661 18.342 19.000 0.005 0.000 0.818 65 A HN 0.502 nan 8.150 nan 0.000 0.445 66 L N -0.891 120.313 121.223 -0.032 0.000 2.093 66 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 66 L C 2.364 179.209 176.870 -0.042 0.000 1.085 66 L CA 1.635 56.455 54.840 -0.034 0.000 0.755 66 L CB -0.646 41.387 42.059 -0.043 0.000 0.904 66 L HN 0.376 nan 8.230 nan 0.000 0.435 67 D N 0.212 120.576 120.400 -0.060 0.000 2.144 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 67 D C 2.164 178.422 176.300 -0.070 0.000 0.984 67 D CA 1.339 55.293 54.000 -0.077 0.000 0.834 67 D CB 0.185 40.919 40.800 -0.109 0.000 0.955 67 D HN 0.243 nan 8.370 nan 0.000 0.465 68 A N 0.551 123.342 122.820 -0.048 0.000 1.902 68 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 68 A C 2.316 179.886 177.584 -0.024 0.000 1.181 68 A CA 2.226 54.245 52.037 -0.030 0.000 0.623 68 A CB -1.080 17.928 19.000 0.014 0.000 0.818 68 A HN 0.302 nan 8.150 nan 0.000 0.443 69 A N 0.168 122.979 122.820 -0.015 0.000 1.837 69 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 69 A C 2.036 179.615 177.584 -0.007 0.000 1.210 69 A CA 2.067 54.100 52.037 -0.007 0.000 0.632 69 A CB -0.830 18.168 19.000 -0.005 0.000 0.843 69 A HN 0.530 nan 8.150 nan 0.000 0.448 70 K N -0.254 120.139 120.400 -0.012 0.000 1.998 70 K HA -0.287 4.033 4.320 -0.000 0.000 0.228 70 K C 2.022 178.624 176.600 0.004 0.000 1.053 70 K CA 2.276 58.559 56.287 -0.006 0.000 0.988 70 K CB -0.439 32.050 32.500 -0.019 0.000 0.735 70 K HN 0.452 nan 8.250 nan 0.000 0.448 71 K N 0.141 120.531 120.400 -0.017 0.000 2.144 71 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 71 K C 2.216 178.818 176.600 0.004 0.000 1.047 71 K CA 1.639 57.919 56.287 -0.010 0.000 0.927 71 K CB -0.273 32.183 32.500 -0.072 0.000 0.716 71 K HN 0.324 nan 8.250 nan 0.000 0.454 72 A N 0.859 123.665 122.820 -0.023 0.000 1.970 72 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 72 A C 2.056 179.674 177.584 0.055 0.000 1.170 72 A CA 0.885 52.905 52.037 -0.030 0.000 0.645 72 A CB -0.234 18.747 19.000 -0.031 0.000 0.816 72 A HN 0.136 nan 8.150 nan 0.000 0.447 73 M N -0.452 119.178 119.600 0.051 0.000 2.229 73 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 73 M C 2.519 178.872 176.300 0.087 0.000 1.063 73 M CA 1.278 56.613 55.300 0.059 0.000 1.114 73 M CB -0.722 31.899 32.600 0.034 0.000 1.387 73 M HN 0.483 nan 8.290 nan 0.000 0.420 74 A N -0.113 122.772 122.820 0.109 0.000 1.908 74 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 74 A C 1.590 179.260 177.584 0.144 0.000 1.181 74 A CA 1.456 53.559 52.037 0.111 0.000 0.627 74 A CB -1.149 17.925 19.000 0.125 0.000 0.818 74 A HN 0.481 nan 8.150 nan 0.000 0.445 75 Y N 0.306 120.606 120.300 0.001 0.000 2.665 75 Y HA 0.242 4.792 4.550 -0.000 0.000 0.320 75 Y C 1.730 177.634 175.900 0.006 0.000 1.204 75 Y CA 0.163 58.266 58.100 0.005 0.000 1.315 75 Y CB -0.918 37.548 38.460 0.011 0.000 1.033 75 Y HN 0.488 nan 8.280 nan 0.000 0.509 76 G N 1.011 109.886 108.800 0.125 0.000 2.314 76 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.292 76 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.292 76 G C 0.101 175.047 174.900 0.076 0.000 1.059 76 G CA 0.356 45.500 45.100 0.073 0.000 0.982 76 G HN 0.400 nan 8.290 nan 0.000 0.505 77 M N -0.283 119.366 119.600 0.083 0.000 2.423 77 M HA 0.614 5.094 4.480 -0.000 0.000 0.335 77 M C 1.004 177.328 176.300 0.041 0.000 1.177 77 M CA -0.594 54.743 55.300 0.062 0.000 1.038 77 M CB 0.990 33.626 32.600 0.060 0.000 1.641 77 M HN 0.297 nan 8.290 nan 0.000 0.455 78 Q N 1.661 121.481 119.800 0.032 0.000 2.064 78 Q HA 0.325 4.665 4.340 -0.000 0.000 0.213 78 Q C -0.955 175.056 176.000 0.018 0.000 0.779 78 Q CA -0.341 55.476 55.803 0.023 0.000 1.032 78 Q CB 0.689 29.440 28.738 0.021 0.000 1.203 78 Q HN 0.670 nan 8.270 nan 0.000 0.457 79 S N -0.396 115.315 115.700 0.018 0.000 2.579 79 S HA 0.613 5.083 4.470 -0.000 0.000 0.290 79 S C -0.835 173.773 174.600 0.013 0.000 1.123 79 S CA -0.144 58.064 58.200 0.013 0.000 0.894 79 S CB 1.472 64.678 63.200 0.011 0.000 1.095 79 S HN 0.612 nan 8.310 nan 0.000 0.450 80 V N -0.917 119.002 119.914 0.007 0.000 3.188 80 V HA 0.839 4.959 4.120 -0.000 0.000 0.305 80 V C -1.692 174.394 176.094 -0.012 0.000 1.232 80 V CA -1.104 61.199 62.300 0.004 0.000 1.043 80 V CB 1.617 33.447 31.823 0.011 0.000 1.068 80 V HN 0.882 nan 8.190 nan 0.000 0.439 81 D N 1.181 121.565 120.400 -0.026 0.000 2.177 81 D HA 0.632 5.272 4.640 -0.000 0.000 0.247 81 D C -0.259 175.987 176.300 -0.090 0.000 1.063 81 D CA -0.209 53.760 54.000 -0.052 0.000 0.867 81 D CB 1.961 42.725 40.800 -0.060 0.000 1.168 81 D HN 0.636 nan 8.370 nan 0.000 0.445 82 V N 2.897 122.759 119.914 -0.088 0.000 2.644 82 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 82 V C 0.223 176.216 176.094 -0.168 0.000 1.053 82 V CA -0.581 61.654 62.300 -0.110 0.000 0.987 82 V CB 1.130 32.916 31.823 -0.061 0.000 1.006 82 V HN 0.459 nan 8.190 nan 0.000 0.472 83 I N 4.575 125.001 120.570 -0.241 0.000 2.517 83 I HA 0.306 4.476 4.170 -0.000 0.000 0.280 83 I C -0.391 175.634 176.117 -0.152 0.000 1.061 83 I CA -0.700 60.435 61.300 -0.275 0.000 1.091 83 I CB 1.777 39.416 38.000 -0.603 0.000 1.205 83 I HN 0.474 nan 8.210 nan 0.000 0.459 84 V N 3.169 123.035 119.914 -0.078 0.000 2.546 84 V HA 0.625 4.745 4.120 -0.000 0.000 0.284 84 V C 0.061 176.144 176.094 -0.017 0.000 1.050 84 V CA -0.381 61.898 62.300 -0.034 0.000 0.981 84 V CB 1.150 32.952 31.823 -0.035 0.000 0.990 84 V HN 0.687 nan 8.190 nan 0.000 0.474 85 R N 2.791 123.290 120.500 -0.002 0.000 2.744 85 R HA 0.738 5.078 4.340 -0.000 0.000 0.279 85 R C 0.197 176.438 176.300 -0.099 0.000 0.977 85 R CA -0.128 55.968 56.100 -0.007 0.000 0.906 85 R CB 2.077 32.426 30.300 0.080 0.000 1.197 85 R HN 1.588 nan 8.270 nan 0.000 0.463 86 G N 0.857 109.598 108.800 -0.098 0.000 2.733 86 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 86 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 86 G C -0.868 173.964 174.900 -0.113 0.000 1.373 86 G CA -0.821 44.194 45.100 -0.141 0.000 0.838 86 G HN 0.458 nan 8.290 nan 0.000 0.588 87 T N 1.392 115.887 114.554 -0.098 0.000 2.791 87 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 87 T C 0.593 175.091 174.700 -0.336 0.000 0.999 87 T CA 0.526 62.554 62.100 -0.120 0.000 0.952 87 T CB 1.309 70.181 68.868 0.006 0.000 0.938 87 T HN 1.871 nan 8.240 nan 0.000 0.444 88 G N 1.318 109.870 108.800 -0.414 0.000 2.673 88 G HA2 0.661 4.621 3.960 -0.000 0.000 0.292 88 G HA3 0.661 4.621 3.960 -0.000 0.000 0.292 88 G C -0.835 173.815 174.900 -0.417 0.000 1.450 88 G CA -0.662 44.043 45.100 -0.659 0.000 0.837 88 G HN 0.870 nan 8.290 nan 0.000 0.505 89 A N -0.417 122.164 122.820 -0.399 0.000 2.520 89 A HA 0.582 4.902 4.320 -0.000 0.000 0.235 89 A C 1.412 178.929 177.584 -0.111 0.000 1.065 89 A CA 1.293 53.228 52.037 -0.170 0.000 0.764 89 A CB -0.268 18.684 19.000 -0.081 0.000 1.002 89 A HN 2.744 nan 8.150 nan 0.000 0.502 90 G N 1.234 109.997 108.800 -0.062 0.000 2.349 90 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.223 90 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.223 90 G C 0.466 175.340 174.900 -0.044 0.000 0.736 90 G CA 0.596 45.677 45.100 -0.032 0.000 1.073 90 G HN 1.415 nan 8.290 nan 0.000 0.308 91 R N 1.004 121.480 120.500 -0.040 0.000 2.880 91 R HA 0.088 4.428 4.340 -0.000 0.000 0.156 91 R C 1.488 177.773 176.300 -0.024 0.000 0.884 91 R CA 0.734 56.810 56.100 -0.041 0.000 1.623 91 R CB -0.152 30.105 30.300 -0.071 0.000 1.687 91 R HN 0.355 nan 8.270 nan 0.000 0.538 92 E N 0.868 121.055 120.200 -0.022 0.000 2.285 92 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 92 E C 1.624 178.224 176.600 -0.001 0.000 0.997 92 E CA 0.757 57.150 56.400 -0.012 0.000 0.845 92 E CB 0.298 29.992 29.700 -0.011 0.000 0.782 92 E HN 0.170 nan 8.360 nan 0.000 0.491 93 Q N -0.425 119.377 119.800 0.004 0.000 2.119 93 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 93 Q C 1.993 178.002 176.000 0.014 0.000 0.972 93 Q CA 1.311 57.125 55.803 0.018 0.000 0.847 93 Q CB -0.276 28.481 28.738 0.032 0.000 0.903 93 Q HN 0.321 nan 8.270 nan 0.000 0.433 94 A N 0.688 123.512 122.820 0.008 0.000 1.877 94 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 94 A C 2.170 179.758 177.584 0.007 0.000 1.186 94 A CA 1.134 53.176 52.037 0.009 0.000 0.620 94 A CB -0.669 18.339 19.000 0.014 0.000 0.822 94 A HN 0.336 nan 8.150 nan 0.000 0.443 95 I N -1.173 119.398 120.570 0.002 0.000 2.099 95 I HA -0.306 3.864 4.170 -0.000 0.000 0.239 95 I C 2.766 178.885 176.117 0.002 0.000 1.066 95 I CA 1.889 63.188 61.300 -0.002 0.000 1.324 95 I CB -0.437 37.559 38.000 -0.008 0.000 1.037 95 I HN 0.232 nan 8.210 nan 0.000 0.401 96 R N 0.723 121.227 120.500 0.005 0.000 2.117 96 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 96 R C 2.352 178.660 176.300 0.012 0.000 1.143 96 R CA 1.761 57.867 56.100 0.010 0.000 0.968 96 R CB -0.636 29.673 30.300 0.015 0.000 0.863 96 R HN 0.482 nan 8.270 nan 0.000 0.444 97 A N 0.728 123.556 122.820 0.012 0.000 1.834 97 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 97 A C 2.093 179.681 177.584 0.007 0.000 1.203 97 A CA 1.585 53.629 52.037 0.010 0.000 0.621 97 A CB -0.925 18.077 19.000 0.004 0.000 0.841 97 A HN 0.270 nan 8.150 nan 0.000 0.446 98 L N -0.598 120.628 121.223 0.006 0.000 2.197 98 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 98 L C 2.856 179.728 176.870 0.004 0.000 1.095 98 L CA 1.720 56.563 54.840 0.005 0.000 0.764 98 L CB -0.697 41.365 42.059 0.005 0.000 0.897 98 L HN 0.568 nan 8.230 nan 0.000 0.436 99 Q N -0.608 119.195 119.800 0.004 0.000 2.167 99 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 99 Q C 2.192 178.196 176.000 0.006 0.000 0.970 99 Q CA 1.480 57.285 55.803 0.004 0.000 0.855 99 Q CB -0.082 28.658 28.738 0.003 0.000 0.911 99 Q HN 0.573 nan 8.270 nan 0.000 0.438 100 A N 0.522 123.347 122.820 0.008 0.000 2.220 100 A HA 0.003 4.323 4.320 -0.000 0.000 0.211 100 A C 2.002 179.591 177.584 0.009 0.000 1.176 100 A CA 0.599 52.642 52.037 0.010 0.000 0.834 100 A CB -0.091 18.918 19.000 0.014 0.000 0.868 100 A HN 0.330 nan 8.150 nan 0.000 0.488 101 S N -1.057 114.647 115.700 0.007 0.000 2.465 101 S HA 0.183 4.653 4.470 -0.000 0.000 0.241 101 S C 1.657 176.261 174.600 0.006 0.000 1.000 101 S CA 1.824 60.027 58.200 0.005 0.000 0.964 101 S CB -0.392 62.810 63.200 0.003 0.000 0.763 101 S HN 1.845 nan 8.310 nan 0.000 0.512 102 G N 0.741 109.546 108.800 0.007 0.000 2.475 102 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.209 102 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.209 102 G C 0.010 174.915 174.900 0.009 0.000 1.127 102 G CA -0.141 44.964 45.100 0.008 0.000 0.681 102 G HN 0.543 nan 8.290 nan 0.000 0.517 103 L N 2.065 123.294 121.223 0.009 0.000 2.525 103 L HA 0.234 4.574 4.340 -0.000 0.000 0.278 103 L C 1.156 178.031 176.870 0.007 0.000 1.218 103 L CA 0.215 55.061 54.840 0.010 0.000 0.878 103 L CB 0.766 42.831 42.059 0.011 0.000 1.127 103 L HN 0.538 nan 8.230 nan 0.000 0.492 104 Q N 2.798 122.602 119.800 0.007 0.000 2.293 104 Q HA 0.191 4.531 4.340 -0.000 0.000 0.263 104 Q C -0.934 175.068 176.000 0.002 0.000 1.002 104 Q CA -0.634 55.171 55.803 0.005 0.000 0.910 104 Q CB 1.192 29.933 28.738 0.005 0.000 1.185 104 Q HN 0.464 nan 8.270 nan 0.000 0.401 105 V N 7.014 126.927 119.914 -0.001 0.000 2.326 105 V HA 0.003 4.123 4.120 -0.000 0.000 0.249 105 V C 1.143 177.232 176.094 -0.008 0.000 1.114 105 V CA -0.139 62.158 62.300 -0.006 0.000 1.028 105 V CB 0.318 32.137 31.823 -0.007 0.000 1.170 105 V HN 0.810 nan 8.190 nan 0.000 0.494 106 K N 2.482 122.877 120.400 -0.009 0.000 2.063 106 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 106 K C 0.961 177.553 176.600 -0.014 0.000 1.048 106 K CA 1.462 57.743 56.287 -0.009 0.000 0.928 106 K CB 0.083 32.578 32.500 -0.008 0.000 0.713 106 K HN 0.814 nan 8.250 nan 0.000 0.442 107 S N -1.255 114.432 115.700 -0.022 0.000 2.636 107 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 107 S C -0.897 173.681 174.600 -0.036 0.000 1.159 107 S CA -1.111 57.073 58.200 -0.026 0.000 0.815 107 S CB 1.497 64.680 63.200 -0.027 0.000 1.130 107 S HN 0.024 nan 8.310 nan 0.000 0.471 108 I N 0.543 121.091 120.570 -0.037 0.000 2.686 108 I HA 0.725 4.895 4.170 -0.000 0.000 0.295 108 I C -1.461 174.628 176.117 -0.047 0.000 1.114 108 I CA -1.052 60.221 61.300 -0.045 0.000 1.038 108 I CB 2.333 40.313 38.000 -0.033 0.000 1.238 108 I HN 0.554 nan 8.210 nan 0.000 0.420 109 V N 3.819 123.696 119.914 -0.061 0.000 2.697 109 V HA 0.190 4.310 4.120 -0.000 0.000 0.300 109 V C -0.952 175.109 176.094 -0.055 0.000 1.115 109 V CA -0.606 61.661 62.300 -0.054 0.000 0.912 109 V CB 2.256 34.042 31.823 -0.062 0.000 1.024 109 V HN 0.744 nan 8.190 nan 0.000 0.431 110 D N 3.120 123.499 120.400 -0.035 0.000 2.308 110 D HA 0.214 4.854 4.640 -0.000 0.000 0.251 110 D C -0.347 175.942 176.300 -0.019 0.000 1.127 110 D CA 0.267 54.251 54.000 -0.027 0.000 0.876 110 D CB 1.947 42.736 40.800 -0.018 0.000 1.176 110 D HN 0.707 nan 8.370 nan 0.000 0.446 111 D N 2.062 122.455 120.400 -0.012 0.000 2.620 111 D HA 0.066 4.706 4.640 -0.000 0.000 0.260 111 D C -0.579 175.732 176.300 0.019 0.000 1.367 111 D CA -0.234 53.768 54.000 0.004 0.000 0.805 111 D CB 0.391 41.193 40.800 0.003 0.000 1.096 111 D HN 0.175 nan 8.370 nan 0.000 0.488 112 T N 3.343 117.903 114.554 0.011 0.000 2.891 112 T HA 0.105 4.455 4.350 -0.000 0.000 0.296 112 T C -2.173 172.538 174.700 0.018 0.000 1.025 112 T CA -0.371 61.735 62.100 0.011 0.000 1.149 112 T CB 0.829 69.697 68.868 -0.000 0.000 1.007 112 T HN 0.220 nan 8.240 nan 0.000 0.528 113 P HA 0.462 nan 4.420 nan 0.000 0.282 113 P C -0.984 176.323 177.300 0.010 0.000 1.249 113 P CA -0.537 62.569 63.100 0.009 0.000 0.806 113 P CB 1.076 32.777 31.700 0.001 0.000 0.984 114 V N 0.270 120.195 119.914 0.018 0.000 2.808 114 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 114 V C -2.860 173.262 176.094 0.046 0.000 1.099 114 V CA -2.121 60.205 62.300 0.043 0.000 0.920 114 V CB 1.155 33.026 31.823 0.079 0.000 1.014 114 V HN 0.348 nan 8.190 nan 0.000 0.425 115 P HA 0.535 nan 4.420 nan 0.000 0.275 115 P C -0.633 176.807 177.300 0.235 0.000 1.266 115 P CA -0.231 62.890 63.100 0.034 0.000 0.793 115 P CB 0.298 32.012 31.700 0.023 0.000 1.074 116 H N 0.296 119.365 119.070 -0.002 0.000 2.469 116 H HA 0.279 4.835 4.556 -0.000 0.000 0.286 116 H C -0.558 174.770 175.328 0.000 0.000 1.106 116 H CA -0.532 55.516 56.048 0.000 0.000 1.055 116 H CB -0.973 28.789 29.762 0.000 0.000 1.618 116 H HN 0.306 nan 8.280 nan 0.000 0.559 117 N N 0.306 119.077 118.700 0.118 0.000 2.844 117 N HA -0.097 4.643 4.740 -0.000 0.000 0.269 117 N C 0.670 176.205 175.510 0.041 0.000 1.174 117 N CA 0.696 53.783 53.050 0.061 0.000 0.653 117 N CB -0.814 37.703 38.487 0.050 0.000 0.991 117 N HN 0.610 nan 8.380 nan 0.000 0.559 118 G N -0.166 108.647 108.800 0.022 0.000 2.534 118 G HA2 0.206 4.166 3.960 -0.000 0.000 0.224 118 G HA3 0.206 4.166 3.960 -0.000 0.000 0.224 118 G C 0.405 175.306 174.900 0.002 0.000 1.822 118 G CA 0.430 45.534 45.100 0.007 0.000 0.805 118 G HN 0.538 nan 8.290 nan 0.000 0.649 119 C N 1.166 120.461 119.300 -0.008 0.000 2.463 119 C HA 0.579 5.039 4.460 -0.000 0.000 0.380 119 C C 0.929 175.917 174.990 -0.004 0.000 1.264 119 C CA -0.885 58.128 59.018 -0.009 0.000 2.161 119 C CB 0.417 28.146 27.740 -0.019 0.000 2.515 119 C HN 0.594 nan 8.230 nan 0.000 0.565 120 R N 4.433 124.935 120.500 0.003 0.000 2.446 120 R HA 0.134 4.474 4.340 -0.000 0.000 0.314 120 R C -1.796 174.513 176.300 0.014 0.000 1.003 120 R CA -0.472 55.636 56.100 0.012 0.000 1.018 120 R CB 0.120 30.429 30.300 0.015 0.000 0.945 120 R HN 0.577 nan 8.270 nan 0.000 0.419 121 P HA -0.013 nan 4.420 nan 0.000 0.270 121 P C -0.944 176.403 177.300 0.079 0.000 1.227 121 P CA 0.017 63.136 63.100 0.033 0.000 0.788 121 P CB 0.565 32.307 31.700 0.072 0.000 0.926 122 K N 0.678 121.151 120.400 0.122 0.000 2.276 122 K HA 0.033 4.353 4.320 -0.000 0.000 0.259 122 K C 1.449 178.153 176.600 0.175 0.000 1.001 122 K CA -0.445 55.932 56.287 0.151 0.000 0.927 122 K CB 0.444 33.068 32.500 0.205 0.000 0.969 122 K HN 0.377 nan 8.250 nan 0.000 0.490 123 K N 2.096 122.557 120.400 0.102 0.000 2.127 123 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 123 K C 1.889 178.510 176.600 0.035 0.000 1.047 123 K CA 1.956 58.278 56.287 0.058 0.000 0.927 123 K CB -0.003 32.514 32.500 0.028 0.000 0.716 123 K HN 0.498 nan 8.250 nan 0.000 0.450 124 K N -0.486 119.935 120.400 0.036 0.000 2.211 124 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 124 K C 0.584 176.951 176.600 -0.388 0.000 1.047 124 K CA 1.510 57.688 56.287 -0.183 0.000 0.935 124 K CB -0.004 32.358 32.500 -0.228 0.000 0.728 124 K HN 0.176 nan 8.250 nan 0.000 0.452 125 F N 0.231 120.171 119.950 -0.017 0.000 2.683 125 F HA 0.336 4.863 4.527 -0.000 0.000 0.306 125 F C 0.239 176.032 175.800 -0.010 0.000 1.102 125 F CA -0.592 57.398 58.000 -0.016 0.000 1.244 125 F CB 0.497 39.493 39.000 -0.007 0.000 1.029 125 F HN -0.272 nan 8.300 nan 0.000 0.545 126 R N 1.019 121.589 120.500 0.117 0.000 2.573 126 R HA 0.523 4.863 4.340 -0.000 0.000 0.272 126 R C -0.242 176.077 176.300 0.031 0.000 1.009 126 R CA -0.705 55.439 56.100 0.073 0.000 1.059 126 R CB 0.780 31.115 30.300 0.059 0.000 1.112 126 R HN -0.131 nan 8.270 nan 0.000 0.517 127 K N -0.307 120.110 120.400 0.028 0.000 3.072 127 K HA -0.062 4.258 4.320 -0.000 0.000 0.427 127 K C -1.813 174.796 176.600 0.015 0.000 1.187 127 K CA 0.316 56.611 56.287 0.013 0.000 0.846 127 K CB -1.242 31.257 32.500 -0.002 0.000 1.678 127 K HN 0.821 nan 8.250 nan 0.000 0.446 128 A N 0.994 123.828 122.820 0.023 0.000 2.393 128 A HA 0.899 5.219 4.320 -0.000 0.000 0.306 128 A C -0.017 177.578 177.584 0.019 0.000 1.050 128 A CA 0.347 52.399 52.037 0.024 0.000 0.724 128 A CB 1.663 20.686 19.000 0.038 0.000 1.248 128 A HN 1.073 nan 8.150 nan 0.000 0.424 129 S N 0.000 115.709 115.700 0.015 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.011 0.000 1.107 129 S CB 0.000 63.205 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517