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 2wrq_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 0.000 176.586 176.600 -0.024 0.000 0.988 11 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 11 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 12 R N 2.568 123.073 120.500 0.008 0.000 2.698 12 R HA 0.014 4.354 4.340 -0.000 0.000 0.266 12 R C -0.869 175.456 176.300 0.041 0.000 1.026 12 R CA 0.838 56.952 56.100 0.024 0.000 1.102 12 R CB 0.430 30.750 30.300 0.034 0.000 0.978 12 R HN 0.234 nan 8.270 nan 0.000 0.436 13 Q N 3.147 122.969 119.800 0.037 0.000 2.292 13 Q HA 0.329 4.669 4.340 -0.000 0.000 0.270 13 Q C -1.436 174.592 176.000 0.047 0.000 1.024 13 Q CA -0.939 54.895 55.803 0.051 0.000 0.768 13 Q CB 2.577 31.336 28.738 0.034 0.000 1.250 13 Q HN 0.526 nan 8.270 nan 0.000 0.447 14 V N -0.475 119.474 119.914 0.058 0.000 2.305 14 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 14 V C 0.900 177.022 176.094 0.045 0.000 1.020 14 V CA -0.533 61.795 62.300 0.046 0.000 0.811 14 V CB 0.753 32.604 31.823 0.046 0.000 1.031 14 V HN 0.891 nan 8.190 nan 0.000 0.439 15 A N 2.877 125.720 122.820 0.037 0.000 2.186 15 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 15 A C 1.457 179.059 177.584 0.029 0.000 1.159 15 A CA 1.583 53.639 52.037 0.033 0.000 0.680 15 A CB -0.121 18.895 19.000 0.025 0.000 0.787 15 A HN 0.962 nan 8.150 nan 0.000 0.467 16 S N -0.908 114.809 115.700 0.029 0.000 2.438 16 S HA 0.587 5.057 4.470 -0.000 0.000 0.293 16 S C 0.330 174.949 174.600 0.031 0.000 1.141 16 S CA -0.007 58.208 58.200 0.025 0.000 1.080 16 S CB 0.665 63.878 63.200 0.023 0.000 0.978 16 S HN 0.668 nan 8.310 nan 0.000 0.479 17 G N 2.955 111.772 108.800 0.028 0.000 3.247 17 G HA2 0.742 4.702 3.960 -0.000 0.000 0.226 17 G HA3 0.742 4.702 3.960 -0.000 0.000 0.226 17 G C -1.188 173.732 174.900 0.033 0.000 1.220 17 G CA -0.799 44.322 45.100 0.035 0.000 0.875 17 G HN 0.762 nan 8.290 nan 0.000 0.606 18 R N -1.224 119.302 120.500 0.043 0.000 2.633 18 R HA 0.537 4.877 4.340 -0.000 0.000 0.256 18 R C -1.936 174.404 176.300 0.067 0.000 1.131 18 R CA -0.436 55.687 56.100 0.038 0.000 0.994 18 R CB 1.340 31.688 30.300 0.079 0.000 1.261 18 R HN 1.028 nan 8.270 nan 0.000 0.446 19 A N 3.975 126.796 122.820 0.002 0.000 2.343 19 A HA 0.633 4.953 4.320 -0.000 0.000 0.308 19 A C -1.798 175.766 177.584 -0.033 0.000 1.092 19 A CA -0.472 51.594 52.037 0.047 0.000 0.751 19 A CB 0.833 19.848 19.000 0.023 0.000 1.203 19 A HN 0.564 nan 8.150 nan 0.000 0.452 20 Y N 1.174 121.493 120.300 0.031 0.000 2.361 20 Y HA 0.601 5.151 4.550 -0.000 0.000 0.332 20 Y C -0.181 175.753 175.900 0.056 0.000 1.101 20 Y CA -0.441 57.683 58.100 0.039 0.000 1.137 20 Y CB 1.721 40.201 38.460 0.034 0.000 1.207 20 Y HN 0.479 nan 8.280 nan 0.000 0.463 21 I N 2.501 123.174 120.570 0.171 0.000 2.439 21 I HA 0.133 4.303 4.170 -0.000 0.000 0.283 21 I C -0.753 175.470 176.117 0.176 0.000 1.023 21 I CA -0.735 60.648 61.300 0.139 0.000 1.100 21 I CB 1.052 39.088 38.000 0.060 0.000 1.238 21 I HN 0.526 nan 8.210 nan 0.000 0.445 22 H N 6.118 125.243 119.070 0.090 0.000 2.565 22 H HA 0.720 5.276 4.556 -0.000 0.000 0.231 22 H C -0.215 175.153 175.328 0.067 0.000 1.692 22 H CA -0.520 55.572 56.048 0.074 0.000 1.269 22 H CB 0.362 30.155 29.762 0.052 0.000 1.615 22 H HN 0.647 nan 8.280 nan 0.000 0.554 23 A N 3.203 125.963 122.820 -0.100 0.000 2.347 23 A HA 0.458 4.778 4.320 -0.000 0.000 0.287 23 A C 0.400 177.911 177.584 -0.122 0.000 1.199 23 A CA 0.105 52.095 52.037 -0.078 0.000 0.851 23 A CB -0.103 18.878 19.000 -0.031 0.000 1.118 23 A HN 0.760 nan 8.150 nan 0.000 0.525 24 S N 2.016 117.684 115.700 -0.053 0.000 2.694 24 S HA 0.602 5.072 4.470 -0.000 0.000 0.286 24 S C 0.372 175.123 174.600 0.252 0.000 1.080 24 S CA -0.273 57.963 58.200 0.060 0.000 0.953 24 S CB 0.119 63.337 63.200 0.030 0.000 1.313 24 S HN 0.514 nan 8.310 nan 0.000 0.555 25 Y N 0.741 121.027 120.300 -0.023 0.000 2.524 25 Y HA 0.395 4.945 4.550 -0.000 0.000 0.270 25 Y C 1.838 177.741 175.900 0.005 0.000 1.094 25 Y CA -0.086 58.006 58.100 -0.013 0.000 1.276 25 Y CB -0.300 38.153 38.460 -0.012 0.000 1.130 25 Y HN 0.517 nan 8.280 nan 0.000 0.536 26 N N 0.370 119.182 118.700 0.187 0.000 2.280 26 N HA 0.045 4.785 4.740 -0.000 0.000 0.192 26 N C -0.352 175.215 175.510 0.095 0.000 1.109 26 N CA 0.389 53.513 53.050 0.123 0.000 0.855 26 N CB 0.253 38.807 38.487 0.112 0.000 0.974 26 N HN 0.266 nan 8.380 nan 0.000 0.482 27 N N -1.175 117.577 118.700 0.088 0.000 4.310 27 N HA 0.054 4.794 4.740 -0.000 0.000 0.212 27 N C -2.084 173.462 175.510 0.060 0.000 1.277 27 N CA -0.237 52.856 53.050 0.072 0.000 0.854 27 N CB 0.464 39.007 38.487 0.093 0.000 1.480 27 N HN -0.214 nan 8.380 nan 0.000 0.489 28 T N 1.418 116.003 114.554 0.052 0.000 2.840 28 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 28 T C -0.545 174.209 174.700 0.090 0.000 0.991 28 T CA -0.399 61.729 62.100 0.047 0.000 0.964 28 T CB 0.494 69.369 68.868 0.012 0.000 0.954 28 T HN 0.495 nan 8.240 nan 0.000 0.438 29 I N 4.145 124.796 120.570 0.135 0.000 2.382 29 I HA 0.611 4.781 4.170 -0.000 0.000 0.286 29 I C -0.716 175.510 176.117 0.182 0.000 1.002 29 I CA -1.170 60.234 61.300 0.174 0.000 1.135 29 I CB 0.794 38.903 38.000 0.181 0.000 1.288 29 I HN 0.502 nan 8.210 nan 0.000 0.448 30 V N 3.351 123.372 119.914 0.178 0.000 2.384 30 V HA 0.609 4.729 4.120 -0.000 0.000 0.287 30 V C -0.174 176.052 176.094 0.220 0.000 1.020 30 V CA -0.206 62.196 62.300 0.169 0.000 0.850 30 V CB 1.044 32.934 31.823 0.111 0.000 0.987 30 V HN 0.776 nan 8.190 nan 0.000 0.436 31 T N 5.566 120.249 114.554 0.214 0.000 2.912 31 T HA 0.791 5.141 4.350 -0.000 0.000 0.288 31 T C -0.643 174.173 174.700 0.195 0.000 1.030 31 T CA -0.492 61.749 62.100 0.235 0.000 1.020 31 T CB 1.189 70.123 68.868 0.110 0.000 1.056 31 T HN 0.684 nan 8.240 nan 0.000 0.480 32 I N 2.854 123.516 120.570 0.153 0.000 2.646 32 I HA 0.551 4.721 4.170 -0.000 0.000 0.299 32 I C 0.430 176.604 176.117 0.096 0.000 1.036 32 I CA -0.772 60.596 61.300 0.115 0.000 1.074 32 I CB 2.586 40.609 38.000 0.038 0.000 1.258 32 I HN 0.772 nan 8.210 nan 0.000 0.430 33 T N -0.529 114.094 114.554 0.116 0.000 2.742 33 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 33 T C -1.020 173.728 174.700 0.080 0.000 1.025 33 T CA -0.877 61.278 62.100 0.092 0.000 1.020 33 T CB 1.853 70.787 68.868 0.111 0.000 1.317 33 T HN 0.548 nan 8.240 nan 0.000 0.538 34 D N -0.937 119.505 120.400 0.070 0.000 2.487 34 D HA 0.425 5.065 4.640 -0.000 0.000 0.262 34 D C -2.525 173.813 176.300 0.064 0.000 1.130 34 D CA -2.616 51.421 54.000 0.061 0.000 1.038 34 D CB -0.416 40.417 40.800 0.056 0.000 1.142 34 D HN 0.237 nan 8.370 nan 0.000 0.575 35 P HA 0.053 nan 4.420 nan 0.000 0.310 35 P C -0.781 176.549 177.300 0.050 0.000 1.512 35 P CA 0.870 63.999 63.100 0.049 0.000 0.753 35 P CB -0.092 31.629 31.700 0.036 0.000 1.608 36 D N -2.936 117.499 120.400 0.057 0.000 2.348 36 D HA 0.205 4.845 4.640 -0.000 0.000 0.283 36 D C 1.412 177.745 176.300 0.054 0.000 1.096 36 D CA 0.496 54.525 54.000 0.047 0.000 0.863 36 D CB 0.115 40.935 40.800 0.033 0.000 1.465 36 D HN 0.071 nan 8.370 nan 0.000 0.515 37 G N 0.741 109.585 108.800 0.074 0.000 2.184 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 37 G C -0.433 174.455 174.900 -0.020 0.000 0.995 37 G CA -0.551 44.584 45.100 0.059 0.000 0.651 37 G HN 0.303 nan 8.290 nan 0.000 0.511 38 N N 2.159 120.864 118.700 0.009 0.000 2.458 38 N HA 0.444 5.184 4.740 -0.000 0.000 0.270 38 N C -2.501 173.017 175.510 0.015 0.000 1.102 38 N CA -1.596 51.453 53.050 -0.001 0.000 0.967 38 N CB 1.285 39.781 38.487 0.015 0.000 1.078 38 N HN 0.098 nan 8.380 nan 0.000 0.471 39 P HA -0.052 nan 4.420 nan 0.000 0.273 39 P C 0.195 177.531 177.300 0.059 0.000 1.248 39 P CA 0.214 63.335 63.100 0.035 0.000 0.817 39 P CB 0.715 32.435 31.700 0.033 0.000 0.995 40 I N -4.042 116.566 120.570 0.063 0.000 2.958 40 I HA 0.086 4.256 4.170 -0.000 0.000 0.275 40 I C 0.278 176.334 176.117 -0.102 0.000 0.976 40 I CA 0.762 62.075 61.300 0.021 0.000 1.808 40 I CB -0.406 37.576 38.000 -0.031 0.000 1.943 40 I HN 0.300 nan 8.210 nan 0.000 0.363 41 T N 3.694 118.122 114.554 -0.210 0.000 2.971 41 T HA 0.564 4.914 4.350 -0.000 0.000 0.304 41 T C -2.138 172.514 174.700 -0.079 0.000 1.038 41 T CA -0.443 61.459 62.100 -0.329 0.000 1.007 41 T CB 1.083 69.483 68.868 -0.780 0.000 1.055 41 T HN 0.316 nan 8.240 nan 0.000 0.451 42 W N 2.849 124.081 121.300 -0.113 0.000 2.950 42 W HA 0.812 5.472 4.660 -0.000 0.000 0.340 42 W C -1.330 175.164 176.519 -0.042 0.000 1.139 42 W CA -1.148 56.161 57.345 -0.060 0.000 1.188 42 W CB 1.055 30.492 29.460 -0.039 0.000 1.426 42 W HN 0.732 nan 8.180 nan 0.000 0.531 43 S N 1.152 116.946 115.700 0.156 0.000 2.579 43 S HA 0.775 5.245 4.470 -0.000 0.000 0.272 43 S C -0.944 173.805 174.600 0.248 0.000 1.141 43 S CA -0.052 58.145 58.200 -0.005 0.000 0.843 43 S CB 1.550 64.692 63.200 -0.098 0.000 1.122 43 S HN 1.006 nan 8.310 nan 0.000 0.468 44 S N 0.988 116.808 115.700 0.199 0.000 2.688 44 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 44 S C 1.096 175.766 174.600 0.116 0.000 1.175 44 S CA -0.212 58.104 58.200 0.194 0.000 0.818 44 S CB 0.529 63.897 63.200 0.280 0.000 1.157 44 S HN 1.285 nan 8.310 nan 0.000 0.482 45 G N 0.125 108.982 108.800 0.096 0.000 2.462 45 G HA2 0.113 4.073 3.960 -0.000 0.000 0.220 45 G HA3 0.113 4.073 3.960 -0.000 0.000 0.220 45 G C 1.169 176.143 174.900 0.124 0.000 1.121 45 G CA 0.919 46.062 45.100 0.072 0.000 0.758 45 G HN 1.162 nan 8.290 nan 0.000 0.559 46 G N 0.522 109.404 108.800 0.136 0.000 2.395 46 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 46 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 46 G C 1.655 176.622 174.900 0.111 0.000 1.177 46 G CA 1.011 46.192 45.100 0.135 0.000 0.794 46 G HN 0.308 nan 8.290 nan 0.000 0.532 47 V N 1.612 121.589 119.914 0.104 0.000 2.982 47 V HA -0.041 4.079 4.120 -0.000 0.000 0.265 47 V C 1.108 177.210 176.094 0.013 0.000 1.122 47 V CA 0.450 62.767 62.300 0.027 0.000 1.143 47 V CB -0.902 30.874 31.823 -0.078 0.000 0.726 47 V HN 0.168 nan 8.190 nan 0.000 0.507 48 I N 0.195 120.798 120.570 0.054 0.000 2.924 48 I HA 0.411 4.581 4.170 -0.000 0.000 0.316 48 I C 1.946 178.108 176.117 0.076 0.000 1.014 48 I CA 0.044 61.383 61.300 0.065 0.000 1.106 48 I CB 0.374 38.436 38.000 0.102 0.000 1.311 48 I HN 0.153 nan 8.210 nan 0.000 0.502 49 G N 2.720 111.535 108.800 0.026 0.000 2.562 49 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.223 49 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.223 49 G C 0.421 175.221 174.900 -0.167 0.000 1.102 49 G CA 0.752 45.797 45.100 -0.091 0.000 0.742 49 G HN 0.512 nan 8.290 nan 0.000 0.587 50 Y N 0.354 120.665 120.300 0.018 0.000 2.544 50 Y HA 0.344 4.894 4.550 -0.000 0.000 0.330 50 Y C 0.760 176.680 175.900 0.034 0.000 1.136 50 Y CA 0.314 58.432 58.100 0.030 0.000 1.417 50 Y CB 0.691 39.168 38.460 0.029 0.000 1.229 50 Y HN -0.026 nan 8.280 nan 0.000 0.532 51 K N 2.109 122.578 120.400 0.116 0.000 2.378 51 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 51 K C 0.433 177.093 176.600 0.101 0.000 0.931 51 K CA 0.198 56.538 56.287 0.089 0.000 0.794 51 K CB 1.447 33.968 32.500 0.035 0.000 1.181 51 K HN 0.791 nan 8.250 nan 0.000 0.425 52 G N 1.605 110.459 108.800 0.091 0.000 2.596 52 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.258 52 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.258 52 G C 0.786 175.740 174.900 0.091 0.000 1.207 52 G CA 0.556 45.706 45.100 0.082 0.000 0.954 52 G HN 0.879 nan 8.290 nan 0.000 0.551 53 S N 0.473 116.226 115.700 0.088 0.000 2.388 53 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 53 S C 2.141 176.795 174.600 0.091 0.000 1.034 53 S CA 1.502 59.752 58.200 0.083 0.000 0.963 53 S CB -0.207 63.035 63.200 0.070 0.000 0.827 53 S HN 0.736 nan 8.310 nan 0.000 0.481 54 R N 1.806 122.381 120.500 0.125 0.000 2.193 54 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 54 R C 2.246 178.610 176.300 0.106 0.000 1.110 54 R CA 1.290 57.477 56.100 0.145 0.000 0.988 54 R CB -0.318 30.154 30.300 0.286 0.000 0.871 54 R HN 0.545 nan 8.270 nan 0.000 0.458 55 K N -0.115 120.373 120.400 0.147 0.000 2.034 55 K HA -0.146 4.174 4.320 -0.000 0.000 0.214 55 K C 2.071 178.683 176.600 0.020 0.000 1.051 55 K CA 1.572 57.927 56.287 0.113 0.000 0.931 55 K CB -0.439 32.135 32.500 0.123 0.000 0.715 55 K HN 0.276 nan 8.250 nan 0.000 0.446 56 G N 1.206 110.027 108.800 0.034 0.000 2.708 56 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.210 56 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.210 56 G C 0.578 175.457 174.900 -0.035 0.000 1.141 56 G CA 0.306 45.412 45.100 0.011 0.000 0.788 56 G HN 0.280 nan 8.290 nan 0.000 0.531 57 T N 0.699 115.217 114.554 -0.060 0.000 2.680 57 T HA 0.204 4.554 4.350 -0.000 0.000 0.314 57 T C -0.505 174.141 174.700 -0.089 0.000 1.045 57 T CA -0.688 61.366 62.100 -0.077 0.000 1.025 57 T CB 1.418 70.227 68.868 -0.098 0.000 1.000 57 T HN 0.021 nan 8.240 nan 0.000 0.535 58 P HA -0.013 nan 4.420 nan 0.000 0.220 58 P C 1.170 178.448 177.300 -0.036 0.000 1.154 58 P CA 0.611 63.682 63.100 -0.049 0.000 0.837 58 P CB -0.153 31.528 31.700 -0.031 0.000 0.815 59 Y N 2.519 122.729 120.300 -0.150 0.000 2.030 59 Y HA -0.206 4.344 4.550 -0.000 0.000 0.274 59 Y C 2.647 178.417 175.900 -0.216 0.000 1.153 59 Y CA 2.010 60.015 58.100 -0.158 0.000 1.115 59 Y CB -1.444 36.915 38.460 -0.168 0.000 0.969 59 Y HN -0.058 nan 8.280 nan 0.000 0.488 60 A N 0.712 123.225 122.820 -0.511 0.000 1.948 60 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 60 A C 2.485 179.878 177.584 -0.318 0.000 1.177 60 A CA 2.399 54.056 52.037 -0.634 0.000 0.636 60 A CB -1.639 16.895 19.000 -0.778 0.000 0.815 60 A HN 0.715 nan 8.150 nan 0.000 0.449 61 A N -0.646 122.051 122.820 -0.205 0.000 1.873 61 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 61 A C 2.166 179.679 177.584 -0.119 0.000 1.193 61 A CA 2.143 54.114 52.037 -0.111 0.000 0.629 61 A CB -0.820 18.136 19.000 -0.074 0.000 0.826 61 A HN 0.715 nan 8.150 nan 0.000 0.447 62 Q N -0.273 119.438 119.800 -0.148 0.000 1.906 62 Q HA -0.253 4.087 4.340 -0.000 0.000 0.221 62 Q C 1.985 177.892 176.000 -0.155 0.000 1.021 62 Q CA 2.430 58.154 55.803 -0.133 0.000 0.880 62 Q CB -0.476 28.182 28.738 -0.133 0.000 0.966 62 Q HN 0.623 nan 8.270 nan 0.000 0.418 63 L N 0.273 121.334 121.223 -0.269 0.000 2.119 63 L HA -0.374 3.966 4.340 -0.000 0.000 0.226 63 L C 2.628 179.429 176.870 -0.114 0.000 1.093 63 L CA 1.686 56.397 54.840 -0.216 0.000 0.806 63 L CB -1.108 40.773 42.059 -0.296 0.000 0.902 63 L HN 0.522 nan 8.230 nan 0.000 0.444 64 A N -0.112 122.649 122.820 -0.097 0.000 1.841 64 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 64 A C 2.574 180.136 177.584 -0.037 0.000 1.199 64 A CA 2.269 54.277 52.037 -0.048 0.000 0.621 64 A CB -1.047 17.945 19.000 -0.014 0.000 0.835 64 A HN 0.451 nan 8.150 nan 0.000 0.445 65 A N -0.450 122.352 122.820 -0.029 0.000 1.958 65 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 65 A C 2.209 179.777 177.584 -0.027 0.000 1.178 65 A CA 1.850 53.877 52.037 -0.016 0.000 0.642 65 A CB -0.742 18.249 19.000 -0.015 0.000 0.816 65 A HN 0.523 nan 8.150 nan 0.000 0.453 66 L N -0.591 120.609 121.223 -0.039 0.000 1.961 66 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 66 L C 2.573 179.422 176.870 -0.035 0.000 1.072 66 L CA 1.860 56.680 54.840 -0.034 0.000 0.749 66 L CB -0.758 41.277 42.059 -0.039 0.000 0.889 66 L HN 0.536 nan 8.230 nan 0.000 0.432 67 D N 0.391 120.764 120.400 -0.045 0.000 2.263 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 67 D C 1.871 178.130 176.300 -0.067 0.000 0.971 67 D CA 1.250 55.219 54.000 -0.051 0.000 0.867 67 D CB 0.411 41.176 40.800 -0.058 0.000 0.929 67 D HN 0.333 nan 8.370 nan 0.000 0.492 68 A N 0.470 123.252 122.820 -0.062 0.000 2.021 68 A HA 0.287 4.607 4.320 -0.000 0.000 0.216 68 A C 2.301 179.847 177.584 -0.063 0.000 1.163 68 A CA 1.180 53.172 52.037 -0.074 0.000 0.676 68 A CB -0.308 18.673 19.000 -0.032 0.000 0.818 68 A HN 0.316 nan 8.150 nan 0.000 0.453 69 A N 0.457 123.253 122.820 -0.039 0.000 1.819 69 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 69 A C 2.074 179.645 177.584 -0.021 0.000 1.226 69 A CA 1.840 53.861 52.037 -0.026 0.000 0.608 69 A CB -0.769 18.221 19.000 -0.016 0.000 0.877 69 A HN 0.440 nan 8.150 nan 0.000 0.452 70 K N -0.167 120.225 120.400 -0.014 0.000 2.052 70 K HA -0.288 4.032 4.320 -0.000 0.000 0.215 70 K C 2.115 178.722 176.600 0.011 0.000 1.053 70 K CA 2.280 58.568 56.287 0.001 0.000 0.934 70 K CB -0.285 32.215 32.500 -0.000 0.000 0.717 70 K HN 0.423 nan 8.250 nan 0.000 0.450 71 K N -0.305 120.085 120.400 -0.017 0.000 2.052 71 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 71 K C 2.149 178.727 176.600 -0.036 0.000 1.053 71 K CA 1.865 58.140 56.287 -0.020 0.000 0.934 71 K CB -0.289 32.135 32.500 -0.127 0.000 0.717 71 K HN 0.333 nan 8.250 nan 0.000 0.450 72 A N 1.211 123.966 122.820 -0.109 0.000 1.841 72 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 72 A C 2.079 179.687 177.584 0.041 0.000 1.195 72 A CA 1.434 53.403 52.037 -0.114 0.000 0.611 72 A CB -0.428 18.520 19.000 -0.086 0.000 0.835 72 A HN 0.131 nan 8.150 nan 0.000 0.443 73 M N -0.339 119.282 119.600 0.035 0.000 3.424 73 M HA -0.316 4.164 4.480 -0.000 0.000 0.284 73 M C 2.474 178.826 176.300 0.087 0.000 1.045 73 M CA 2.226 57.557 55.300 0.052 0.000 1.057 73 M CB -1.647 30.973 32.600 0.032 0.000 1.202 73 M HN 0.494 nan 8.290 nan 0.000 0.584 74 A N -1.376 121.498 122.820 0.090 0.000 2.084 74 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 74 A C 1.956 179.612 177.584 0.120 0.000 1.161 74 A CA 1.570 53.657 52.037 0.084 0.000 0.653 74 A CB -1.155 17.884 19.000 0.065 0.000 0.802 74 A HN 0.589 nan 8.150 nan 0.000 0.457 75 Y N -0.777 119.521 120.300 -0.005 0.000 2.274 75 Y HA 0.145 4.695 4.550 -0.000 0.000 0.290 75 Y C 1.721 177.623 175.900 0.004 0.000 1.145 75 Y CA 1.266 59.365 58.100 -0.002 0.000 1.203 75 Y CB 0.080 38.541 38.460 0.000 0.000 0.984 75 Y HN 0.489 nan 8.280 nan 0.000 0.533 76 G N -0.309 108.589 108.800 0.164 0.000 2.467 76 G HA2 0.002 3.962 3.960 -0.000 0.000 0.226 76 G HA3 0.002 3.962 3.960 -0.000 0.000 0.226 76 G C -0.679 174.270 174.900 0.082 0.000 1.162 76 G CA -0.191 44.966 45.100 0.095 0.000 0.838 76 G HN 0.117 nan 8.290 nan 0.000 0.498 77 M N -0.302 119.340 119.600 0.070 0.000 2.761 77 M HA 0.836 5.316 4.480 -0.000 0.000 0.305 77 M C 0.542 176.862 176.300 0.033 0.000 1.235 77 M CA -0.568 54.761 55.300 0.048 0.000 0.850 77 M CB 1.845 34.469 32.600 0.040 0.000 1.744 77 M HN 0.012 nan 8.290 nan 0.000 0.480 78 Q N -0.398 119.417 119.800 0.025 0.000 2.237 78 Q HA 0.214 4.554 4.340 -0.000 0.000 0.164 78 Q C -0.673 175.334 176.000 0.013 0.000 0.658 78 Q CA 0.116 55.929 55.803 0.018 0.000 0.895 78 Q CB 0.589 29.337 28.738 0.017 0.000 1.175 78 Q HN 0.708 nan 8.270 nan 0.000 0.355 79 S N 1.461 117.169 115.700 0.013 0.000 2.489 79 S HA 0.593 5.063 4.470 -0.000 0.000 0.291 79 S C -0.414 174.190 174.600 0.007 0.000 1.151 79 S CA -0.467 57.737 58.200 0.008 0.000 1.082 79 S CB 1.099 64.303 63.200 0.007 0.000 1.019 79 S HN 0.137 nan 8.310 nan 0.000 0.492 80 V N 1.960 121.873 119.914 -0.000 0.000 2.540 80 V HA 0.635 4.755 4.120 -0.000 0.000 0.302 80 V C -0.925 175.157 176.094 -0.019 0.000 1.035 80 V CA -0.921 61.376 62.300 -0.006 0.000 0.873 80 V CB 1.752 33.571 31.823 -0.007 0.000 0.992 80 V HN 0.760 nan 8.190 nan 0.000 0.428 81 D N 3.273 123.657 120.400 -0.027 0.000 2.485 81 D HA 0.464 5.104 4.640 -0.000 0.000 0.221 81 D C -0.282 175.958 176.300 -0.100 0.000 1.112 81 D CA 0.150 54.120 54.000 -0.049 0.000 0.911 81 D CB 1.428 42.207 40.800 -0.035 0.000 1.019 81 D HN 0.597 nan 8.370 nan 0.000 0.516 82 V N 4.172 124.026 119.914 -0.100 0.000 2.953 82 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 82 V C 0.138 176.110 176.094 -0.205 0.000 1.073 82 V CA -0.118 62.097 62.300 -0.141 0.000 1.064 82 V CB 1.090 32.864 31.823 -0.083 0.000 1.047 82 V HN 0.458 nan 8.190 nan 0.000 0.478 83 I N 5.113 125.518 120.570 -0.275 0.000 2.651 83 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 83 I C -0.675 175.351 176.117 -0.152 0.000 1.244 83 I CA -0.587 60.547 61.300 -0.277 0.000 1.061 83 I CB 1.989 39.665 38.000 -0.539 0.000 1.286 83 I HN 0.485 nan 8.210 nan 0.000 0.434 84 V N 3.444 123.324 119.914 -0.058 0.000 2.850 84 V HA 0.742 4.862 4.120 -0.000 0.000 0.315 84 V C -0.413 175.702 176.094 0.035 0.000 1.064 84 V CA -0.613 61.688 62.300 0.002 0.000 0.979 84 V CB 2.005 33.826 31.823 -0.004 0.000 1.039 84 V HN 0.781 nan 8.190 nan 0.000 0.452 85 R N 1.994 122.529 120.500 0.060 0.000 2.515 85 R HA 0.691 5.031 4.340 -0.000 0.000 0.291 85 R C 0.091 176.396 176.300 0.009 0.000 1.046 85 R CA 0.080 56.220 56.100 0.066 0.000 0.914 85 R CB 1.676 32.068 30.300 0.152 0.000 1.191 85 R HN 1.753 nan 8.270 nan 0.000 0.435 86 G N 1.051 109.859 108.800 0.014 0.000 2.582 86 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.222 86 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.222 86 G C -0.021 174.900 174.900 0.034 0.000 1.311 86 G CA -0.294 44.812 45.100 0.010 0.000 0.915 86 G HN 0.460 nan 8.290 nan 0.000 0.528 87 T N 0.061 114.672 114.554 0.095 0.000 2.813 87 T HA 0.701 5.051 4.350 -0.000 0.000 0.188 87 T C 1.419 176.139 174.700 0.033 0.000 0.698 87 T CA 1.640 63.801 62.100 0.103 0.000 2.089 87 T CB -0.322 68.695 68.868 0.248 0.000 2.834 87 T HN 2.772 nan 8.240 nan 0.000 0.370 88 G N -0.243 108.511 108.800 -0.077 0.000 2.756 88 G HA2 0.245 4.205 3.960 -0.000 0.000 0.678 88 G HA3 0.245 4.205 3.960 -0.000 0.000 0.678 88 G C 0.419 175.185 174.900 -0.223 0.000 1.349 88 G CA -0.055 44.922 45.100 -0.204 0.000 0.847 88 G HN 0.829 nan 8.290 nan 0.000 0.548 89 A N -0.357 122.347 122.820 -0.194 0.000 1.941 89 A HA 0.605 4.925 4.320 -0.000 0.000 0.214 89 A C 2.834 180.365 177.584 -0.087 0.000 1.368 89 A CA 1.728 53.679 52.037 -0.144 0.000 0.651 89 A CB -0.954 17.963 19.000 -0.139 0.000 1.064 89 A HN 2.480 nan 8.150 nan 0.000 0.492 90 G N -0.175 108.581 108.800 -0.073 0.000 2.549 90 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.222 90 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.222 90 G C 1.586 176.461 174.900 -0.042 0.000 1.100 90 G CA 1.067 46.136 45.100 -0.052 0.000 0.739 90 G HN 0.344 nan 8.290 nan 0.000 0.577 91 R N 0.621 121.093 120.500 -0.047 0.000 2.134 91 R HA -0.179 4.161 4.340 -0.000 0.000 0.248 91 R C 2.306 178.590 176.300 -0.027 0.000 1.143 91 R CA 2.169 58.250 56.100 -0.033 0.000 0.957 91 R CB -0.429 29.849 30.300 -0.036 0.000 0.867 91 R HN 0.423 nan 8.270 nan 0.000 0.441 92 E N -0.004 120.176 120.200 -0.033 0.000 2.112 92 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 92 E C 1.964 178.551 176.600 -0.022 0.000 0.979 92 E CA 0.898 57.283 56.400 -0.025 0.000 0.814 92 E CB -0.094 29.590 29.700 -0.027 0.000 0.762 92 E HN 0.181 nan 8.360 nan 0.000 0.460 93 Q N 0.275 120.060 119.800 -0.024 0.000 2.077 93 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 93 Q C 2.047 178.036 176.000 -0.019 0.000 0.989 93 Q CA 1.511 57.303 55.803 -0.018 0.000 0.853 93 Q CB -0.790 27.937 28.738 -0.019 0.000 0.907 93 Q HN 0.344 nan 8.270 nan 0.000 0.418 94 A N 1.376 124.183 122.820 -0.021 0.000 1.870 94 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 94 A C 2.115 179.691 177.584 -0.014 0.000 1.286 94 A CA 2.212 54.239 52.037 -0.016 0.000 0.682 94 A CB -1.264 17.731 19.000 -0.008 0.000 0.844 94 A HN 0.400 nan 8.150 nan 0.000 0.460 95 I N -1.305 119.257 120.570 -0.014 0.000 2.224 95 I HA -0.422 3.748 4.170 -0.000 0.000 0.223 95 I C 2.585 178.695 176.117 -0.012 0.000 0.979 95 I CA 2.384 63.676 61.300 -0.014 0.000 1.295 95 I CB -0.826 37.165 38.000 -0.016 0.000 1.002 95 I HN 0.304 nan 8.210 nan 0.000 0.381 96 R N 0.635 121.129 120.500 -0.011 0.000 2.208 96 R HA -0.270 4.070 4.340 -0.000 0.000 0.262 96 R C 2.342 178.638 176.300 -0.006 0.000 1.166 96 R CA 2.034 58.129 56.100 -0.008 0.000 0.987 96 R CB -0.759 29.537 30.300 -0.006 0.000 0.887 96 R HN 0.625 nan 8.270 nan 0.000 0.459 97 A N 0.521 123.335 122.820 -0.009 0.000 1.898 97 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 97 A C 2.123 179.701 177.584 -0.009 0.000 1.181 97 A CA 1.124 53.155 52.037 -0.010 0.000 0.620 97 A CB -0.451 18.538 19.000 -0.019 0.000 0.819 97 A HN 0.218 nan 8.150 nan 0.000 0.442 98 L N -0.635 120.582 121.223 -0.010 0.000 2.127 98 L HA -0.273 4.067 4.340 -0.000 0.000 0.211 98 L C 2.838 179.704 176.870 -0.007 0.000 1.089 98 L CA 1.489 56.324 54.840 -0.009 0.000 0.757 98 L CB -0.709 41.344 42.059 -0.010 0.000 0.899 98 L HN 0.516 nan 8.230 nan 0.000 0.434 99 Q N 0.447 120.243 119.800 -0.007 0.000 1.916 99 Q HA -0.072 4.268 4.340 -0.000 0.000 0.203 99 Q C 1.684 177.682 176.000 -0.003 0.000 0.983 99 Q CA 1.313 57.113 55.803 -0.005 0.000 0.846 99 Q CB -0.328 28.406 28.738 -0.006 0.000 0.909 99 Q HN 0.487 nan 8.270 nan 0.000 0.427 100 A N 1.295 124.114 122.820 -0.001 0.000 2.626 100 A HA 0.030 4.350 4.320 -0.000 0.000 0.238 100 A C 1.112 178.697 177.584 0.001 0.000 1.641 100 A CA 0.678 52.715 52.037 0.001 0.000 1.449 100 A CB -0.699 18.304 19.000 0.004 0.000 0.888 100 A HN 0.402 nan 8.150 nan 0.000 0.628 101 S N -1.971 113.729 115.700 -0.000 0.000 2.604 101 S HA 0.445 4.915 4.470 -0.000 0.000 0.235 101 S C 1.090 175.691 174.600 0.001 0.000 1.043 101 S CA 0.809 59.008 58.200 -0.001 0.000 0.997 101 S CB 0.056 63.253 63.200 -0.004 0.000 0.956 101 S HN 1.966 nan 8.310 nan 0.000 0.535 102 G N 1.460 110.261 108.800 0.002 0.000 2.167 102 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.194 102 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.194 102 G C -0.458 174.445 174.900 0.004 0.000 1.027 102 G CA 0.007 45.109 45.100 0.004 0.000 0.717 102 G HN 0.408 nan 8.290 nan 0.000 0.501 103 L N -0.494 120.730 121.223 0.002 0.000 2.301 103 L HA 0.635 4.975 4.340 -0.000 0.000 0.264 103 L C 0.081 176.951 176.870 0.000 0.000 1.016 103 L CA -0.781 54.060 54.840 0.002 0.000 0.821 103 L CB 1.773 43.832 42.059 -0.001 0.000 1.346 103 L HN 0.194 nan 8.230 nan 0.000 0.429 104 Q N 1.889 121.690 119.800 0.001 0.000 2.398 104 Q HA 0.280 4.620 4.340 -0.000 0.000 0.251 104 Q C -0.836 175.162 176.000 -0.005 0.000 0.999 104 Q CA -0.476 55.327 55.803 -0.001 0.000 0.874 104 Q CB 1.331 30.070 28.738 0.002 0.000 1.215 104 Q HN 0.462 nan 8.270 nan 0.000 0.470 105 V N 2.232 122.142 119.914 -0.007 0.000 2.364 105 V HA 0.157 4.277 4.120 -0.000 0.000 0.252 105 V C 1.248 177.335 176.094 -0.012 0.000 1.075 105 V CA -0.169 62.124 62.300 -0.012 0.000 1.033 105 V CB 0.567 32.382 31.823 -0.013 0.000 1.116 105 V HN 0.677 nan 8.190 nan 0.000 0.488 106 K N 3.658 124.050 120.400 -0.014 0.000 2.097 106 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 106 K C 0.638 177.229 176.600 -0.016 0.000 1.049 106 K CA 1.420 57.700 56.287 -0.013 0.000 0.933 106 K CB 0.140 32.633 32.500 -0.012 0.000 0.717 106 K HN 1.037 nan 8.250 nan 0.000 0.442 107 S N -1.289 114.397 115.700 -0.024 0.000 2.633 107 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 107 S C -1.334 173.244 174.600 -0.036 0.000 1.112 107 S CA -1.194 56.991 58.200 -0.026 0.000 0.828 107 S CB 0.739 63.924 63.200 -0.024 0.000 1.086 107 S HN 0.020 nan 8.310 nan 0.000 0.461 108 I N 1.356 121.906 120.570 -0.033 0.000 2.389 108 I HA 0.638 4.808 4.170 -0.000 0.000 0.288 108 I C -0.710 175.384 176.117 -0.039 0.000 0.999 108 I CA -0.534 60.743 61.300 -0.039 0.000 1.129 108 I CB 1.706 39.689 38.000 -0.028 0.000 1.288 108 I HN 0.625 nan 8.210 nan 0.000 0.444 109 V N 3.904 123.786 119.914 -0.054 0.000 2.680 109 V HA 0.415 4.535 4.120 -0.000 0.000 0.309 109 V C -0.627 175.445 176.094 -0.037 0.000 1.052 109 V CA -0.686 61.587 62.300 -0.045 0.000 0.908 109 V CB 2.127 33.916 31.823 -0.056 0.000 1.001 109 V HN 0.712 nan 8.190 nan 0.000 0.431 110 D N 1.926 122.315 120.400 -0.017 0.000 2.540 110 D HA 0.187 4.827 4.640 -0.000 0.000 0.251 110 D C -0.110 176.195 176.300 0.009 0.000 1.159 110 D CA -0.215 53.782 54.000 -0.004 0.000 0.974 110 D CB 0.364 41.165 40.800 0.001 0.000 0.996 110 D HN 0.548 nan 8.370 nan 0.000 0.512 111 D N 2.213 122.621 120.400 0.013 0.000 3.085 111 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 111 D C -0.504 175.827 176.300 0.052 0.000 1.232 111 D CA -0.210 53.812 54.000 0.035 0.000 0.913 111 D CB -0.217 40.613 40.800 0.049 0.000 1.108 111 D HN 0.124 nan 8.370 nan 0.000 0.468 112 T N 4.045 118.624 114.554 0.041 0.000 2.776 112 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 112 T C -2.127 172.595 174.700 0.038 0.000 0.921 112 T CA -1.112 61.015 62.100 0.045 0.000 1.038 112 T CB 0.945 69.834 68.868 0.035 0.000 0.910 112 T HN 0.281 nan 8.240 nan 0.000 0.536 113 P HA 0.208 nan 4.420 nan 0.000 0.267 113 P C -0.593 176.707 177.300 -0.000 0.000 1.209 113 P CA -0.144 62.965 63.100 0.015 0.000 0.763 113 P CB 0.874 32.586 31.700 0.021 0.000 0.816 114 V N 5.084 124.978 119.914 -0.032 0.000 2.925 114 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 114 V C -2.512 173.503 176.094 -0.131 0.000 1.104 114 V CA -1.953 60.322 62.300 -0.041 0.000 0.954 114 V CB 2.104 33.923 31.823 -0.006 0.000 1.022 114 V HN 0.542 nan 8.190 nan 0.000 0.427 115 P HA 0.529 nan 4.420 nan 0.000 0.287 115 P C -0.941 176.271 177.300 -0.146 0.000 1.270 115 P CA -0.365 62.618 63.100 -0.195 0.000 0.844 115 P CB 0.909 32.558 31.700 -0.085 0.000 1.068 116 H N 1.133 120.210 119.070 0.012 0.000 2.794 116 H HA 0.239 4.795 4.556 -0.000 0.000 0.256 116 H C -0.085 175.249 175.328 0.009 0.000 1.637 116 H CA -0.325 55.729 56.048 0.010 0.000 1.222 116 H CB -1.366 28.401 29.762 0.008 0.000 1.545 116 H HN 0.583 nan 8.280 nan 0.000 0.518 117 N N -0.015 118.733 118.700 0.079 0.000 2.413 117 N HA -0.131 4.609 4.740 -0.000 0.000 0.282 117 N C 0.717 176.247 175.510 0.033 0.000 1.368 117 N CA 0.171 53.250 53.050 0.049 0.000 0.627 117 N CB -0.227 38.292 38.487 0.053 0.000 0.899 117 N HN 0.655 nan 8.380 nan 0.000 0.517 118 G N 0.574 109.380 108.800 0.010 0.000 2.651 118 G HA2 0.375 4.335 3.960 -0.000 0.000 0.226 118 G HA3 0.375 4.335 3.960 -0.000 0.000 0.226 118 G C 0.278 175.177 174.900 -0.002 0.000 1.542 118 G CA 0.853 45.953 45.100 -0.000 0.000 0.868 118 G HN 0.802 nan 8.290 nan 0.000 0.588 119 C N 0.358 119.652 119.300 -0.010 0.000 2.563 119 C HA 0.831 5.291 4.460 -0.000 0.000 0.314 119 C C 0.352 175.334 174.990 -0.014 0.000 1.199 119 C CA -1.552 57.458 59.018 -0.013 0.000 1.564 119 C CB 1.218 28.945 27.740 -0.022 0.000 2.173 119 C HN 0.897 nan 8.230 nan 0.000 0.485 120 R N 2.498 122.992 120.500 -0.011 0.000 2.638 120 R HA 0.484 4.824 4.340 -0.000 0.000 0.268 120 R C -2.286 173.998 176.300 -0.026 0.000 1.006 120 R CA 0.141 56.236 56.100 -0.009 0.000 1.088 120 R CB -0.157 30.138 30.300 -0.007 0.000 0.950 120 R HN 0.744 nan 8.270 nan 0.000 0.419 121 P HA 0.285 nan 4.420 nan 0.000 0.287 121 P C -1.134 176.117 177.300 -0.081 0.000 1.292 121 P CA -0.973 62.083 63.100 -0.073 0.000 0.879 121 P CB 1.235 32.906 31.700 -0.050 0.000 1.214 122 K N 0.415 120.714 120.400 -0.167 0.000 2.580 122 K HA -0.126 4.194 4.320 -0.000 0.000 0.278 122 K C 1.610 178.187 176.600 -0.037 0.000 0.960 122 K CA 0.343 56.549 56.287 -0.134 0.000 0.988 122 K CB 0.312 32.671 32.500 -0.236 0.000 0.887 122 K HN 0.453 nan 8.250 nan 0.000 0.509 123 K N 2.875 123.271 120.400 -0.007 0.000 2.089 123 K HA -0.305 4.015 4.320 -0.000 0.000 0.210 123 K C 1.836 178.489 176.600 0.089 0.000 1.048 123 K CA 1.977 58.284 56.287 0.033 0.000 0.926 123 K CB -0.008 32.506 32.500 0.022 0.000 0.714 123 K HN 0.456 nan 8.250 nan 0.000 0.448 124 K N -0.513 119.965 120.400 0.129 0.000 2.034 124 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 124 K C 1.740 178.577 176.600 0.395 0.000 1.051 124 K CA 1.967 58.410 56.287 0.260 0.000 0.931 124 K CB -0.148 32.567 32.500 0.360 0.000 0.715 124 K HN 0.160 nan 8.250 nan 0.000 0.446 125 F N 0.351 120.280 119.950 -0.036 0.000 2.754 125 F HA 0.175 4.702 4.527 -0.000 0.000 0.297 125 F C 2.012 177.796 175.800 -0.026 0.000 1.122 125 F CA 0.151 58.127 58.000 -0.040 0.000 1.400 125 F CB -0.436 38.533 39.000 -0.052 0.000 1.117 125 F HN 0.022 nan 8.300 nan 0.000 0.587 126 R N 0.959 121.571 120.500 0.186 0.000 2.377 126 R HA -0.097 4.243 4.340 -0.000 0.000 0.207 126 R C 1.811 178.152 176.300 0.068 0.000 1.075 126 R CA 0.494 56.648 56.100 0.091 0.000 1.035 126 R CB -0.081 30.251 30.300 0.054 0.000 0.857 126 R HN -0.100 nan 8.270 nan 0.000 0.475 127 K N 0.465 120.909 120.400 0.073 0.000 2.218 127 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 127 K C 1.023 177.638 176.600 0.025 0.000 1.046 127 K CA 1.237 57.545 56.287 0.036 0.000 0.933 127 K CB -0.303 32.205 32.500 0.013 0.000 0.728 127 K HN 0.242 nan 8.250 nan 0.000 0.454 128 A N 2.190 125.030 122.820 0.033 0.000 2.711 128 A HA 0.058 4.378 4.320 -0.000 0.000 0.242 128 A C 0.774 178.374 177.584 0.026 0.000 1.607 128 A CA 0.080 52.133 52.037 0.025 0.000 1.370 128 A CB -0.712 18.306 19.000 0.031 0.000 0.934 128 A HN 0.216 nan 8.150 nan 0.000 0.628 129 S N 0.000 115.713 115.700 0.022 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.212 58.200 0.019 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517