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 3ohy_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 0.000 176.583 176.600 -0.028 0.000 0.988 11 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 11 K CB 0.000 32.501 32.500 0.002 0.000 1.064 12 R N 1.939 122.442 120.500 0.006 0.000 2.349 12 R HA 0.279 4.619 4.340 -0.000 0.000 0.299 12 R C -1.119 175.205 176.300 0.041 0.000 1.027 12 R CA 0.015 56.126 56.100 0.018 0.000 0.958 12 R CB 1.083 31.401 30.300 0.029 0.000 1.047 12 R HN 0.312 nan 8.270 nan 0.000 0.468 13 Q N 2.455 122.275 119.800 0.033 0.000 2.397 13 Q HA 0.517 4.857 4.340 -0.000 0.000 0.275 13 Q C -1.455 174.574 176.000 0.048 0.000 1.090 13 Q CA -1.127 54.710 55.803 0.057 0.000 0.809 13 Q CB 2.956 31.713 28.738 0.031 0.000 1.362 13 Q HN 0.517 nan 8.270 nan 0.000 0.431 14 V N -2.410 117.540 119.914 0.061 0.000 2.932 14 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 14 V C -0.303 175.817 176.094 0.044 0.000 1.147 14 V CA -0.520 61.806 62.300 0.043 0.000 0.951 14 V CB 1.497 33.342 31.823 0.037 0.000 1.031 14 V HN 0.902 nan 8.190 nan 0.000 0.426 15 A N 2.275 125.114 122.820 0.031 0.000 2.238 15 A HA 0.430 4.750 4.320 -0.000 0.000 0.210 15 A C 1.258 178.852 177.584 0.017 0.000 1.179 15 A CA 0.863 52.916 52.037 0.027 0.000 0.827 15 A CB -0.074 18.938 19.000 0.020 0.000 0.856 15 A HN 1.246 nan 8.150 nan 0.000 0.488 16 S N -0.032 115.677 115.700 0.016 0.000 2.434 16 S HA 0.588 5.058 4.470 -0.000 0.000 0.318 16 S C 0.436 175.042 174.600 0.009 0.000 1.062 16 S CA 0.032 58.237 58.200 0.008 0.000 1.116 16 S CB 0.203 63.407 63.200 0.007 0.000 0.977 16 S HN 0.596 nan 8.310 nan 0.000 0.480 17 G N 3.525 112.326 108.800 0.002 0.000 3.291 17 G HA2 0.739 4.699 3.960 -0.000 0.000 0.173 17 G HA3 0.739 4.699 3.960 -0.000 0.000 0.173 17 G C -1.047 173.839 174.900 -0.023 0.000 1.099 17 G CA -0.705 44.396 45.100 0.002 0.000 0.794 17 G HN 0.639 nan 8.290 nan 0.000 0.651 18 R N -1.861 118.619 120.500 -0.033 0.000 2.634 18 R HA 0.616 4.956 4.340 -0.000 0.000 0.263 18 R C -1.760 174.475 176.300 -0.109 0.000 1.060 18 R CA -0.111 55.923 56.100 -0.109 0.000 0.898 18 R CB 2.113 32.345 30.300 -0.113 0.000 1.253 18 R HN 0.989 nan 8.270 nan 0.000 0.461 19 A N 2.641 125.331 122.820 -0.217 0.000 2.402 19 A HA 0.603 4.923 4.320 -0.000 0.000 0.291 19 A C -1.866 175.611 177.584 -0.178 0.000 1.051 19 A CA -0.399 51.571 52.037 -0.112 0.000 0.716 19 A CB 0.717 19.681 19.000 -0.060 0.000 1.223 19 A HN 0.581 nan 8.150 nan 0.000 0.425 20 Y N 1.167 121.479 120.300 0.021 0.000 2.420 20 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 20 Y C -0.206 175.716 175.900 0.036 0.000 1.094 20 Y CA -0.566 57.544 58.100 0.016 0.000 1.126 20 Y CB 2.087 40.546 38.460 -0.001 0.000 1.217 20 Y HN 0.524 nan 8.280 nan 0.000 0.462 21 I N 2.708 123.415 120.570 0.228 0.000 2.447 21 I HA 0.209 4.379 4.170 -0.000 0.000 0.287 21 I C -0.989 175.253 176.117 0.209 0.000 1.023 21 I CA -0.593 60.808 61.300 0.168 0.000 1.083 21 I CB 1.159 39.221 38.000 0.103 0.000 1.245 21 I HN 0.495 nan 8.210 nan 0.000 0.434 22 H N 5.828 124.943 119.070 0.075 0.000 2.718 22 H HA 0.733 5.289 4.556 -0.000 0.000 0.295 22 H C -0.703 174.646 175.328 0.034 0.000 1.051 22 H CA -1.005 55.074 56.048 0.052 0.000 1.260 22 H CB 1.338 31.128 29.762 0.047 0.000 1.403 22 H HN 0.600 nan 8.280 nan 0.000 0.488 23 A N 4.360 127.221 122.820 0.069 0.000 2.736 23 A HA 0.390 4.710 4.320 -0.000 0.000 0.335 23 A C 0.208 177.684 177.584 -0.181 0.000 1.446 23 A CA -0.368 51.630 52.037 -0.064 0.000 1.028 23 A CB -0.116 18.853 19.000 -0.051 0.000 1.154 23 A HN 0.551 nan 8.150 nan 0.000 0.507 24 S N 1.132 116.703 115.700 -0.216 0.000 2.616 24 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 24 S C 0.896 175.440 174.600 -0.094 0.000 1.234 24 S CA -0.432 57.678 58.200 -0.150 0.000 1.028 24 S CB 0.246 63.354 63.200 -0.154 0.000 0.988 24 S HN 0.515 nan 8.310 nan 0.000 0.522 25 Y N 2.608 122.889 120.300 -0.033 0.000 2.181 25 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 25 Y C 2.297 178.187 175.900 -0.017 0.000 1.146 25 Y CA 1.317 59.404 58.100 -0.023 0.000 1.164 25 Y CB -0.385 38.060 38.460 -0.026 0.000 0.982 25 Y HN 0.578 nan 8.280 nan 0.000 0.515 26 N N -0.283 118.514 118.700 0.160 0.000 2.463 26 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 26 N C -0.151 175.391 175.510 0.053 0.000 1.078 26 N CA 0.581 53.684 53.050 0.089 0.000 0.902 26 N CB -0.037 38.496 38.487 0.077 0.000 0.970 26 N HN 0.306 nan 8.380 nan 0.000 0.451 27 N N -1.315 117.404 118.700 0.032 0.000 3.521 27 N HA 0.144 4.884 4.740 -0.000 0.000 0.228 27 N C -1.959 173.544 175.510 -0.011 0.000 1.328 27 N CA -0.178 52.885 53.050 0.023 0.000 0.907 27 N CB 0.733 39.243 38.487 0.039 0.000 1.487 27 N HN -0.255 nan 8.380 nan 0.000 0.503 28 T N 1.729 116.293 114.554 0.016 0.000 2.893 28 T HA 0.745 5.095 4.350 -0.000 0.000 0.291 28 T C -0.801 173.943 174.700 0.073 0.000 1.028 28 T CA -0.558 61.552 62.100 0.017 0.000 0.995 28 T CB 0.896 69.771 68.868 0.012 0.000 1.051 28 T HN 0.521 nan 8.240 nan 0.000 0.470 29 I N 1.885 122.523 120.570 0.114 0.000 2.710 29 I HA 0.673 4.843 4.170 -0.000 0.000 0.290 29 I C -1.763 174.478 176.117 0.207 0.000 1.318 29 I CA -1.091 60.319 61.300 0.184 0.000 1.045 29 I CB 1.545 39.680 38.000 0.224 0.000 1.307 29 I HN 0.548 nan 8.210 nan 0.000 0.424 30 V N 2.707 122.741 119.914 0.201 0.000 2.588 30 V HA 0.721 4.841 4.120 -0.000 0.000 0.304 30 V C -0.478 175.753 176.094 0.229 0.000 1.042 30 V CA -0.369 62.041 62.300 0.183 0.000 0.877 30 V CB 1.344 33.235 31.823 0.112 0.000 0.996 30 V HN 0.828 nan 8.190 nan 0.000 0.425 31 T N 5.245 119.940 114.554 0.235 0.000 2.807 31 T HA 0.715 5.065 4.350 -0.000 0.000 0.279 31 T C -0.639 174.189 174.700 0.214 0.000 0.993 31 T CA -0.446 61.808 62.100 0.257 0.000 0.970 31 T CB 0.806 69.805 68.868 0.218 0.000 0.950 31 T HN 0.674 nan 8.240 nan 0.000 0.441 32 I N 5.529 126.188 120.570 0.148 0.000 2.307 32 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 32 I C 1.264 177.436 176.117 0.092 0.000 1.021 32 I CA -0.682 60.671 61.300 0.089 0.000 1.224 32 I CB 1.432 39.445 38.000 0.022 0.000 1.376 32 I HN 0.729 nan 8.210 nan 0.000 0.470 33 T N 1.394 116.022 114.554 0.124 0.000 2.906 33 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 33 T C -0.348 174.397 174.700 0.074 0.000 1.098 33 T CA -0.531 61.640 62.100 0.118 0.000 0.960 33 T CB 1.327 70.312 68.868 0.196 0.000 1.776 33 T HN 0.543 nan 8.240 nan 0.000 0.594 34 D N -1.108 119.337 120.400 0.075 0.000 2.553 34 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 34 D C -2.280 174.051 176.300 0.052 0.000 1.062 34 D CA -2.291 51.741 54.000 0.053 0.000 1.085 34 D CB 0.223 41.053 40.800 0.051 0.000 1.350 34 D HN 0.188 nan 8.370 nan 0.000 0.575 35 P HA -0.114 nan 4.420 nan 0.000 0.217 35 P C 0.247 177.572 177.300 0.041 0.000 1.148 35 P CA 1.329 64.447 63.100 0.030 0.000 0.834 35 P CB 0.115 31.829 31.700 0.023 0.000 0.783 36 D N -2.240 118.186 120.400 0.043 0.000 2.277 36 D HA 0.076 4.716 4.640 -0.000 0.000 0.208 36 D C 1.626 177.960 176.300 0.056 0.000 0.962 36 D CA 1.526 55.551 54.000 0.042 0.000 0.865 36 D CB -0.512 40.307 40.800 0.032 0.000 0.939 36 D HN 0.200 nan 8.370 nan 0.000 0.510 37 G N -0.036 108.813 108.800 0.082 0.000 2.168 37 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.197 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.197 37 G C -0.106 174.836 174.900 0.070 0.000 0.997 37 G CA -0.528 44.641 45.100 0.116 0.000 0.658 37 G HN 0.262 nan 8.290 nan 0.000 0.513 38 N N 2.436 121.169 118.700 0.055 0.000 2.415 38 N HA 0.335 5.075 4.740 -0.000 0.000 0.246 38 N C -2.788 172.753 175.510 0.051 0.000 1.078 38 N CA -1.195 51.877 53.050 0.037 0.000 0.942 38 N CB 1.201 39.708 38.487 0.032 0.000 1.140 38 N HN 0.082 nan 8.380 nan 0.000 0.501 39 P HA -0.070 nan 4.420 nan 0.000 0.261 39 P C 0.587 177.924 177.300 0.061 0.000 1.165 39 P CA 0.121 63.261 63.100 0.067 0.000 0.759 39 P CB 0.703 32.435 31.700 0.053 0.000 0.772 40 I N 0.769 121.364 120.570 0.042 0.000 3.172 40 I HA 0.123 4.293 4.170 -0.000 0.000 0.278 40 I C 0.855 176.901 176.117 -0.118 0.000 1.174 40 I CA 1.322 62.606 61.300 -0.027 0.000 1.445 40 I CB -0.720 37.250 38.000 -0.049 0.000 1.175 40 I HN 0.285 nan 8.210 nan 0.000 0.447 41 T N 1.356 115.883 114.554 -0.046 0.000 2.786 41 T HA 0.444 4.794 4.350 -0.000 0.000 0.316 41 T C -1.788 172.986 174.700 0.123 0.000 1.503 41 T CA -0.626 61.444 62.100 -0.050 0.000 1.019 41 T CB 2.630 71.340 68.868 -0.262 0.000 1.415 41 T HN 0.299 nan 8.240 nan 0.000 0.496 42 W N -0.131 121.132 121.300 -0.061 0.000 3.025 42 W HA 0.851 5.511 4.660 0.000 0.000 0.343 42 W C -1.296 175.208 176.519 -0.024 0.000 1.246 42 W CA -0.939 56.391 57.345 -0.025 0.000 1.178 42 W CB 0.942 30.396 29.460 -0.011 0.000 1.463 42 W HN 0.863 nan 8.180 nan 0.000 0.578 43 S N 0.565 116.325 115.700 0.099 0.000 2.636 43 S HA 0.758 5.228 4.470 -0.000 0.000 0.268 43 S C -1.183 173.526 174.600 0.181 0.000 1.159 43 S CA 0.199 58.321 58.200 -0.130 0.000 0.815 43 S CB 1.087 64.143 63.200 -0.240 0.000 1.130 43 S HN 1.369 nan 8.310 nan 0.000 0.471 44 S N -0.152 115.608 115.700 0.100 0.000 2.627 44 S HA 0.558 5.028 4.470 -0.000 0.000 0.268 44 S C 1.115 175.767 174.600 0.085 0.000 1.130 44 S CA -0.095 58.196 58.200 0.152 0.000 0.819 44 S CB 0.350 63.715 63.200 0.275 0.000 1.100 44 S HN 1.592 nan 8.310 nan 0.000 0.465 45 G N 1.085 109.940 108.800 0.092 0.000 2.624 45 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.221 45 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.221 45 G C 1.419 176.378 174.900 0.098 0.000 1.169 45 G CA 1.469 46.628 45.100 0.099 0.000 0.771 45 G HN 1.588 nan 8.290 nan 0.000 0.598 46 G N -0.119 108.745 108.800 0.108 0.000 2.448 46 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.219 46 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.219 46 G C 1.736 176.668 174.900 0.053 0.000 1.127 46 G CA 1.288 46.447 45.100 0.098 0.000 0.766 46 G HN 0.426 nan 8.290 nan 0.000 0.552 47 V N 1.836 121.760 119.914 0.016 0.000 2.358 47 V HA -0.018 4.102 4.120 -0.000 0.000 0.246 47 V C 1.511 177.552 176.094 -0.088 0.000 1.047 47 V CA 0.336 62.595 62.300 -0.068 0.000 1.035 47 V CB -0.598 31.106 31.823 -0.197 0.000 0.658 47 V HN 0.194 nan 8.190 nan 0.000 0.452 48 I N 1.489 122.002 120.570 -0.095 0.000 2.836 48 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 48 I C 1.951 178.001 176.117 -0.112 0.000 1.174 48 I CA 0.520 61.731 61.300 -0.149 0.000 1.405 48 I CB -0.266 37.599 38.000 -0.226 0.000 1.385 48 I HN 0.230 nan 8.210 nan 0.000 0.594 49 G N 4.812 113.522 108.800 -0.150 0.000 2.601 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 49 G C 0.582 175.527 174.900 0.075 0.000 1.132 49 G CA 0.120 45.186 45.100 -0.056 0.000 0.761 49 G HN 0.622 nan 8.290 nan 0.000 0.550 50 Y N 0.229 120.546 120.300 0.028 0.000 2.496 50 Y HA 0.222 4.772 4.550 -0.000 0.000 0.334 50 Y C 0.789 176.710 175.900 0.035 0.000 1.080 50 Y CA -0.412 57.711 58.100 0.039 0.000 1.355 50 Y CB 0.736 39.225 38.460 0.049 0.000 1.193 50 Y HN -0.091 nan 8.280 nan 0.000 0.523 51 K N 3.782 124.303 120.400 0.202 0.000 2.616 51 K HA 0.544 4.864 4.320 -0.000 0.000 0.241 51 K C -0.210 176.433 176.600 0.072 0.000 0.961 51 K CA -0.073 56.283 56.287 0.115 0.000 0.942 51 K CB 0.835 33.391 32.500 0.094 0.000 1.153 51 K HN 0.924 nan 8.250 nan 0.000 0.452 52 G N 1.175 110.010 108.800 0.058 0.000 2.174 52 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.070 52 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.070 52 G C 0.135 175.050 174.900 0.025 0.000 1.120 52 G CA 0.061 45.182 45.100 0.034 0.000 1.194 52 G HN 0.436 nan 8.290 nan 0.000 0.435 53 S N 0.456 116.159 115.700 0.006 0.000 2.503 53 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 53 S C 1.813 176.399 174.600 -0.023 0.000 0.999 53 S CA 0.786 58.987 58.200 0.002 0.000 0.914 53 S CB 0.106 63.305 63.200 -0.001 0.000 0.782 53 S HN 0.560 nan 8.310 nan 0.000 0.520 54 R N 1.794 122.259 120.500 -0.058 0.000 2.249 54 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 54 R C 1.730 177.983 176.300 -0.079 0.000 1.121 54 R CA 0.890 56.896 56.100 -0.156 0.000 0.997 54 R CB -0.274 29.863 30.300 -0.273 0.000 0.867 54 R HN 0.450 nan 8.270 nan 0.000 0.465 55 K N -0.271 120.139 120.400 0.016 0.000 2.243 55 K HA 0.004 4.324 4.320 -0.000 0.000 0.201 55 K C 2.054 178.687 176.600 0.054 0.000 1.051 55 K CA 0.942 57.273 56.287 0.074 0.000 0.970 55 K CB 0.148 32.697 32.500 0.082 0.000 0.755 55 K HN 0.248 nan 8.250 nan 0.000 0.465 56 G N 1.192 110.010 108.800 0.030 0.000 2.464 56 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.217 56 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.217 56 G C 0.519 175.429 174.900 0.017 0.000 1.138 56 G CA 0.158 45.271 45.100 0.022 0.000 0.793 56 G HN 0.168 nan 8.290 nan 0.000 0.539 57 T N 2.801 117.365 114.554 0.018 0.000 2.923 57 T HA 0.067 4.417 4.350 -0.000 0.000 0.320 57 T C -0.856 173.877 174.700 0.056 0.000 1.074 57 T CA -0.138 61.981 62.100 0.031 0.000 1.131 57 T CB 1.500 70.383 68.868 0.026 0.000 1.058 57 T HN 0.079 nan 8.240 nan 0.000 0.535 58 P HA -0.152 nan 4.420 nan 0.000 0.216 58 P C 1.290 178.656 177.300 0.111 0.000 1.153 58 P CA 1.177 64.317 63.100 0.067 0.000 0.848 58 P CB -0.065 31.671 31.700 0.061 0.000 0.787 59 Y N 1.694 122.020 120.300 0.043 0.000 2.070 59 Y HA -0.180 4.370 4.550 -0.000 0.000 0.280 59 Y C 2.645 178.622 175.900 0.129 0.000 1.148 59 Y CA 1.928 60.076 58.100 0.080 0.000 1.125 59 Y CB -1.324 37.195 38.460 0.098 0.000 0.975 59 Y HN -0.063 nan 8.280 nan 0.000 0.492 60 A N 0.837 123.751 122.820 0.157 0.000 1.884 60 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 60 A C 2.477 180.051 177.584 -0.017 0.000 1.197 60 A CA 2.822 54.942 52.037 0.139 0.000 0.637 60 A CB -1.747 17.425 19.000 0.287 0.000 0.827 60 A HN 0.713 nan 8.150 nan 0.000 0.450 61 A N -1.028 121.798 122.820 0.010 0.000 1.940 61 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 61 A C 2.200 179.756 177.584 -0.047 0.000 1.176 61 A CA 1.946 53.980 52.037 -0.006 0.000 0.631 61 A CB -0.596 18.409 19.000 0.009 0.000 0.814 61 A HN 0.738 nan 8.150 nan 0.000 0.446 62 Q N -0.335 119.417 119.800 -0.080 0.000 1.889 62 Q HA -0.182 4.158 4.340 -0.000 0.000 0.211 62 Q C 2.059 177.954 176.000 -0.176 0.000 0.988 62 Q CA 1.717 57.454 55.803 -0.109 0.000 0.861 62 Q CB -0.492 28.184 28.738 -0.102 0.000 0.922 62 Q HN 0.574 nan 8.270 nan 0.000 0.425 63 L N 0.482 121.496 121.223 -0.348 0.000 2.186 63 L HA -0.356 3.984 4.340 -0.000 0.000 0.221 63 L C 2.426 179.177 176.870 -0.198 0.000 1.087 63 L CA 1.772 56.404 54.840 -0.347 0.000 0.794 63 L CB -0.518 41.214 42.059 -0.545 0.000 0.893 63 L HN 0.519 nan 8.230 nan 0.000 0.442 64 A N -0.779 121.953 122.820 -0.147 0.000 1.835 64 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 64 A C 2.417 179.958 177.584 -0.073 0.000 1.199 64 A CA 1.757 53.740 52.037 -0.090 0.000 0.615 64 A CB -1.026 17.952 19.000 -0.037 0.000 0.838 64 A HN 0.511 nan 8.150 nan 0.000 0.444 65 A N -0.460 122.329 122.820 -0.052 0.000 2.032 65 A HA -0.072 4.248 4.320 -0.000 0.000 0.221 65 A C 2.123 179.678 177.584 -0.050 0.000 1.165 65 A CA 1.559 53.575 52.037 -0.035 0.000 0.645 65 A CB -0.628 18.359 19.000 -0.022 0.000 0.807 65 A HN 0.505 nan 8.150 nan 0.000 0.453 66 L N -1.079 120.103 121.223 -0.068 0.000 1.961 66 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 66 L C 2.416 179.241 176.870 -0.075 0.000 1.075 66 L CA 2.047 56.847 54.840 -0.067 0.000 0.749 66 L CB -0.999 41.015 42.059 -0.076 0.000 0.890 66 L HN 0.465 nan 8.230 nan 0.000 0.433 67 D N -0.343 120.000 120.400 -0.096 0.000 2.254 67 D HA -0.233 4.407 4.640 -0.000 0.000 0.201 67 D C 1.928 178.156 176.300 -0.120 0.000 0.998 67 D CA 1.386 55.319 54.000 -0.112 0.000 0.885 67 D CB 0.214 40.930 40.800 -0.139 0.000 0.915 67 D HN 0.381 nan 8.370 nan 0.000 0.460 68 A N 0.504 123.262 122.820 -0.103 0.000 1.825 68 A HA 0.121 4.441 4.320 -0.000 0.000 0.214 68 A C 2.450 179.989 177.584 -0.075 0.000 1.206 68 A CA 2.041 54.023 52.037 -0.092 0.000 0.609 68 A CB -1.432 17.542 19.000 -0.045 0.000 0.851 68 A HN 0.309 nan 8.150 nan 0.000 0.445 69 A N 0.066 122.855 122.820 -0.052 0.000 1.892 69 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 69 A C 2.073 179.633 177.584 -0.040 0.000 1.188 69 A CA 2.916 54.929 52.037 -0.040 0.000 0.631 69 A CB -0.668 18.314 19.000 -0.030 0.000 0.822 69 A HN 0.590 nan 8.150 nan 0.000 0.447 70 K N 0.132 120.505 120.400 -0.045 0.000 2.052 70 K HA -0.227 4.093 4.320 -0.000 0.000 0.215 70 K C 1.840 178.421 176.600 -0.032 0.000 1.053 70 K CA 2.430 58.695 56.287 -0.038 0.000 0.934 70 K CB -0.284 32.187 32.500 -0.049 0.000 0.717 70 K HN 0.508 nan 8.250 nan 0.000 0.450 71 K N -0.820 119.541 120.400 -0.065 0.000 2.296 71 K HA 0.054 4.374 4.320 -0.000 0.000 0.200 71 K C 1.915 178.460 176.600 -0.092 0.000 1.048 71 K CA 0.783 57.024 56.287 -0.076 0.000 0.966 71 K CB 0.091 32.501 32.500 -0.151 0.000 0.754 71 K HN 0.291 nan 8.250 nan 0.000 0.466 72 A N 0.896 123.665 122.820 -0.086 0.000 2.072 72 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 72 A C 2.003 179.608 177.584 0.034 0.000 1.156 72 A CA 0.648 52.644 52.037 -0.068 0.000 0.701 72 A CB -0.164 18.802 19.000 -0.058 0.000 0.816 72 A HN 0.086 nan 8.150 nan 0.000 0.458 73 M N -0.374 119.246 119.600 0.034 0.000 2.132 73 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 73 M C 2.285 178.639 176.300 0.090 0.000 1.065 73 M CA 1.599 56.928 55.300 0.049 0.000 1.122 73 M CB -1.054 31.561 32.600 0.024 0.000 1.365 73 M HN 0.438 nan 8.290 nan 0.000 0.411 74 A N -1.251 121.648 122.820 0.131 0.000 2.239 74 A HA -0.073 4.247 4.320 -0.000 0.000 0.209 74 A C 1.025 178.746 177.584 0.228 0.000 1.171 74 A CA 0.697 52.825 52.037 0.153 0.000 0.768 74 A CB -0.645 18.443 19.000 0.147 0.000 0.790 74 A HN 0.473 nan 8.150 nan 0.000 0.478 75 Y N -0.554 119.742 120.300 -0.006 0.000 2.507 75 Y HA 0.382 4.932 4.550 -0.000 0.000 0.254 75 Y C 1.415 177.315 175.900 0.001 0.000 1.171 75 Y CA -0.557 57.543 58.100 -0.000 0.000 1.238 75 Y CB -0.080 38.383 38.460 0.005 0.000 1.148 75 Y HN 0.381 nan 8.280 nan 0.000 0.525 76 G N 1.563 110.441 108.800 0.131 0.000 2.623 76 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.281 76 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.281 76 G C -0.550 174.391 174.900 0.068 0.000 1.087 76 G CA 0.001 45.144 45.100 0.071 0.000 1.244 76 G HN 0.161 nan 8.290 nan 0.000 0.544 77 M N 0.457 120.091 119.600 0.057 0.000 2.383 77 M HA 0.648 5.128 4.480 -0.000 0.000 0.325 77 M C 0.775 177.087 176.300 0.020 0.000 1.092 77 M CA -0.568 54.753 55.300 0.036 0.000 0.961 77 M CB 1.549 34.166 32.600 0.028 0.000 1.672 77 M HN 0.316 nan 8.290 nan 0.000 0.438 78 Q N 1.047 120.854 119.800 0.012 0.000 2.462 78 Q HA 0.292 4.632 4.340 -0.000 0.000 0.194 78 Q C -0.217 175.782 176.000 -0.001 0.000 0.694 78 Q CA 0.199 56.005 55.803 0.006 0.000 0.873 78 Q CB 0.465 29.207 28.738 0.006 0.000 1.261 78 Q HN 0.779 nan 8.270 nan 0.000 0.531 79 S N 1.527 117.226 115.700 -0.002 0.000 2.489 79 S HA 0.635 5.105 4.470 -0.000 0.000 0.291 79 S C -0.098 174.494 174.600 -0.014 0.000 1.151 79 S CA -0.557 57.638 58.200 -0.008 0.000 1.082 79 S CB 1.648 64.844 63.200 -0.007 0.000 1.019 79 S HN 0.222 nan 8.310 nan 0.000 0.492 80 V N -0.591 119.309 119.914 -0.024 0.000 3.114 80 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 80 V C -1.835 174.226 176.094 -0.054 0.000 1.168 80 V CA -1.088 61.188 62.300 -0.039 0.000 1.015 80 V CB 1.837 33.636 31.823 -0.041 0.000 1.050 80 V HN 0.813 nan 8.190 nan 0.000 0.433 81 D N 1.461 121.812 120.400 -0.082 0.000 2.278 81 D HA 0.660 5.300 4.640 -0.000 0.000 0.245 81 D C -0.527 175.681 176.300 -0.152 0.000 1.052 81 D CA -0.247 53.695 54.000 -0.098 0.000 0.834 81 D CB 2.117 42.862 40.800 -0.091 0.000 1.194 81 D HN 0.632 nan 8.370 nan 0.000 0.481 82 V N 3.454 123.296 119.914 -0.121 0.000 2.509 82 V HA 0.462 4.582 4.120 -0.000 0.000 0.284 82 V C 0.076 176.084 176.094 -0.143 0.000 1.047 82 V CA -0.459 61.762 62.300 -0.131 0.000 0.952 82 V CB 1.107 32.888 31.823 -0.070 0.000 0.988 82 V HN 0.485 nan 8.190 nan 0.000 0.469 83 I N 5.362 125.825 120.570 -0.178 0.000 2.500 83 I HA 0.467 4.637 4.170 -0.000 0.000 0.286 83 I C -0.519 175.613 176.117 0.025 0.000 1.063 83 I CA -0.706 60.534 61.300 -0.100 0.000 1.062 83 I CB 2.065 39.946 38.000 -0.198 0.000 1.223 83 I HN 0.504 nan 8.210 nan 0.000 0.435 84 V N 3.460 123.403 119.914 0.049 0.000 2.881 84 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 84 V C -0.522 175.627 176.094 0.091 0.000 1.070 84 V CA -0.700 61.644 62.300 0.073 0.000 0.976 84 V CB 2.141 33.989 31.823 0.043 0.000 1.038 84 V HN 0.798 nan 8.190 nan 0.000 0.446 85 R N 1.468 122.033 120.500 0.108 0.000 2.508 85 R HA 0.661 5.001 4.340 -0.000 0.000 0.283 85 R C -0.305 176.075 176.300 0.133 0.000 1.120 85 R CA -0.140 56.030 56.100 0.118 0.000 0.958 85 R CB 1.816 32.187 30.300 0.118 0.000 1.215 85 R HN 1.924 nan 8.270 nan 0.000 0.427 86 G N 1.757 110.611 108.800 0.089 0.000 3.409 86 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.686 86 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.686 86 G C -0.282 174.597 174.900 -0.034 0.000 1.017 86 G CA -0.896 44.240 45.100 0.061 0.000 0.854 86 G HN 0.473 nan 8.290 nan 0.000 0.508 87 T N 1.449 115.974 114.554 -0.048 0.000 2.656 87 T HA 0.431 4.781 4.350 -0.000 0.000 0.263 87 T C 1.082 175.568 174.700 -0.357 0.000 1.017 87 T CA 1.302 63.324 62.100 -0.130 0.000 1.216 87 T CB 0.429 69.257 68.868 -0.067 0.000 0.989 87 T HN 1.818 nan 8.240 nan 0.000 0.507 88 G N 0.843 109.475 108.800 -0.281 0.000 2.733 88 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 88 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 88 G C 0.512 175.299 174.900 -0.189 0.000 1.422 88 G CA -0.299 44.593 45.100 -0.346 0.000 0.942 88 G HN 0.627 nan 8.290 nan 0.000 0.510 89 A N 0.870 123.592 122.820 -0.163 0.000 1.851 89 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 89 A C 2.176 179.736 177.584 -0.040 0.000 1.195 89 A CA 2.274 54.267 52.037 -0.074 0.000 0.622 89 A CB -0.772 18.203 19.000 -0.040 0.000 0.831 89 A HN 1.653 nan 8.150 nan 0.000 0.444 90 G N -1.427 107.353 108.800 -0.033 0.000 3.530 90 G HA2 0.236 4.196 3.960 -0.000 0.000 0.269 90 G HA3 0.236 4.196 3.960 -0.000 0.000 0.269 90 G C 1.047 175.938 174.900 -0.013 0.000 1.314 90 G CA 0.116 45.211 45.100 -0.009 0.000 1.441 90 G HN 0.359 nan 8.290 nan 0.000 0.595 91 R N -0.053 120.431 120.500 -0.026 0.000 2.064 91 R HA 0.045 4.385 4.340 -0.000 0.000 0.221 91 R C 1.965 178.262 176.300 -0.005 0.000 1.136 91 R CA 0.802 56.892 56.100 -0.018 0.000 0.980 91 R CB -0.055 30.224 30.300 -0.034 0.000 0.876 91 R HN 0.276 nan 8.270 nan 0.000 0.437 92 E N 1.042 121.237 120.200 -0.007 0.000 2.007 92 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 92 E C 1.934 178.536 176.600 0.004 0.000 0.999 92 E CA 1.331 57.730 56.400 -0.001 0.000 0.811 92 E CB -0.246 29.454 29.700 -0.000 0.000 0.762 92 E HN 0.179 nan 8.360 nan 0.000 0.450 93 Q N -0.438 119.367 119.800 0.008 0.000 2.325 93 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 93 Q C 1.885 177.886 176.000 0.003 0.000 0.988 93 Q CA 1.367 57.177 55.803 0.012 0.000 0.887 93 Q CB -0.301 28.452 28.738 0.025 0.000 0.915 93 Q HN 0.315 nan 8.270 nan 0.000 0.440 94 A N 0.373 123.194 122.820 0.002 0.000 1.968 94 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 94 A C 1.898 179.482 177.584 -0.000 0.000 1.169 94 A CA 0.862 52.900 52.037 0.001 0.000 0.638 94 A CB -0.175 18.832 19.000 0.011 0.000 0.812 94 A HN 0.276 nan 8.150 nan 0.000 0.446 95 I N -0.597 119.974 120.570 0.001 0.000 2.296 95 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 95 I C 2.324 178.439 176.117 -0.004 0.000 1.087 95 I CA 0.944 62.243 61.300 -0.003 0.000 1.393 95 I CB -1.748 36.251 38.000 -0.002 0.000 1.093 95 I HN 0.275 nan 8.210 nan 0.000 0.421 96 R N 1.500 121.999 120.500 -0.001 0.000 2.119 96 R HA -0.182 4.158 4.340 -0.000 0.000 0.246 96 R C 2.333 178.632 176.300 -0.002 0.000 1.146 96 R CA 1.866 57.967 56.100 0.001 0.000 0.962 96 R CB -0.574 29.730 30.300 0.007 0.000 0.863 96 R HN 0.448 nan 8.270 nan 0.000 0.442 97 A N 0.887 123.703 122.820 -0.006 0.000 2.067 97 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 97 A C 1.959 179.534 177.584 -0.016 0.000 1.158 97 A CA 0.917 52.946 52.037 -0.014 0.000 0.661 97 A CB -0.270 18.715 19.000 -0.026 0.000 0.801 97 A HN 0.196 nan 8.150 nan 0.000 0.452 98 L N -0.324 120.891 121.223 -0.013 0.000 2.599 98 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 98 L C 2.114 178.977 176.870 -0.013 0.000 1.141 98 L CA 0.045 54.876 54.840 -0.015 0.000 0.877 98 L CB -0.258 41.791 42.059 -0.017 0.000 1.009 98 L HN 0.449 nan 8.230 nan 0.000 0.447 99 Q N 0.916 120.711 119.800 -0.009 0.000 2.080 99 Q HA 0.111 4.451 4.340 -0.000 0.000 0.195 99 Q C 1.538 177.534 176.000 -0.006 0.000 0.989 99 Q CA 0.816 56.615 55.803 -0.007 0.000 0.838 99 Q CB -0.605 28.130 28.738 -0.004 0.000 0.915 99 Q HN 0.272 nan 8.270 nan 0.000 0.482 100 A N 2.203 125.020 122.820 -0.004 0.000 3.179 100 A HA 0.104 4.424 4.320 -0.000 0.000 0.268 100 A C 1.056 178.636 177.584 -0.007 0.000 2.022 100 A CA 0.835 52.871 52.037 -0.002 0.000 1.504 100 A CB -0.916 18.086 19.000 0.002 0.000 0.897 100 A HN 0.484 nan 8.150 nan 0.000 0.600 101 S N -0.717 114.978 115.700 -0.008 0.000 3.730 101 S HA 0.563 5.033 4.470 -0.000 0.000 0.218 101 S C 1.132 175.725 174.600 -0.011 0.000 1.053 101 S CA 0.789 58.982 58.200 -0.013 0.000 0.878 101 S CB 0.094 63.285 63.200 -0.015 0.000 1.064 101 S HN 1.933 nan 8.310 nan 0.000 0.583 102 G N 1.223 110.018 108.800 -0.008 0.000 2.161 102 G HA2 0.128 4.088 3.960 -0.000 0.000 0.140 102 G HA3 0.128 4.088 3.960 -0.000 0.000 0.140 102 G C -0.721 174.176 174.900 -0.006 0.000 1.040 102 G CA -0.167 44.929 45.100 -0.006 0.000 0.735 102 G HN 0.447 nan 8.290 nan 0.000 0.496 103 L N 0.058 121.276 121.223 -0.008 0.000 2.376 103 L HA 0.602 4.942 4.340 -0.000 0.000 0.258 103 L C -0.029 176.835 176.870 -0.009 0.000 1.013 103 L CA -0.910 53.925 54.840 -0.008 0.000 0.822 103 L CB 1.791 43.843 42.059 -0.012 0.000 1.388 103 L HN 0.304 nan 8.230 nan 0.000 0.413 104 Q N 1.176 120.970 119.800 -0.010 0.000 2.296 104 Q HA 0.359 4.699 4.340 -0.000 0.000 0.257 104 Q C -0.213 175.778 176.000 -0.015 0.000 0.942 104 Q CA -0.469 55.327 55.803 -0.011 0.000 0.939 104 Q CB 1.492 30.225 28.738 -0.009 0.000 1.198 104 Q HN 0.523 nan 8.270 nan 0.000 0.429 105 V N 2.775 122.679 119.914 -0.016 0.000 1.956 105 V HA 0.070 4.190 4.120 -0.000 0.000 0.248 105 V C 1.102 177.184 176.094 -0.021 0.000 1.615 105 V CA 0.042 62.330 62.300 -0.020 0.000 1.558 105 V CB -0.316 31.496 31.823 -0.017 0.000 1.529 105 V HN 0.818 nan 8.190 nan 0.000 0.505 106 K N 2.930 123.316 120.400 -0.023 0.000 2.293 106 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 106 K C 0.762 177.348 176.600 -0.023 0.000 1.045 106 K CA 1.531 57.804 56.287 -0.022 0.000 0.933 106 K CB -0.024 32.462 32.500 -0.024 0.000 0.736 106 K HN 1.137 nan 8.250 nan 0.000 0.463 107 S N -2.251 113.431 115.700 -0.029 0.000 2.655 107 S HA 0.430 4.900 4.470 -0.000 0.000 0.263 107 S C -1.195 173.384 174.600 -0.035 0.000 1.091 107 S CA -1.095 57.088 58.200 -0.028 0.000 0.865 107 S CB 0.485 63.668 63.200 -0.029 0.000 1.146 107 S HN 0.027 nan 8.310 nan 0.000 0.482 108 I N 0.296 120.848 120.570 -0.029 0.000 2.841 108 I HA 0.718 4.888 4.170 -0.000 0.000 0.298 108 I C -1.498 174.606 176.117 -0.022 0.000 1.304 108 I CA -1.025 60.257 61.300 -0.030 0.000 1.019 108 I CB 2.300 40.289 38.000 -0.019 0.000 1.282 108 I HN 0.638 nan 8.210 nan 0.000 0.432 109 V N 2.663 122.564 119.914 -0.021 0.000 2.891 109 V HA 0.261 4.381 4.120 -0.000 0.000 0.304 109 V C -1.073 175.027 176.094 0.010 0.000 1.171 109 V CA -0.614 61.683 62.300 -0.005 0.000 0.943 109 V CB 2.515 34.334 31.823 -0.006 0.000 1.037 109 V HN 0.806 nan 8.190 nan 0.000 0.427 110 D N 2.988 123.401 120.400 0.020 0.000 2.443 110 D HA 0.209 4.849 4.640 -0.000 0.000 0.221 110 D C -0.882 175.445 176.300 0.044 0.000 1.097 110 D CA -0.115 53.905 54.000 0.033 0.000 0.865 110 D CB 1.531 42.348 40.800 0.029 0.000 1.034 110 D HN 0.675 nan 8.370 nan 0.000 0.511 111 D N 3.202 123.637 120.400 0.059 0.000 3.035 111 D HA 0.106 4.746 4.640 -0.000 0.000 0.290 111 D C -0.478 175.860 176.300 0.063 0.000 1.360 111 D CA -0.300 53.738 54.000 0.063 0.000 0.862 111 D CB 0.289 41.137 40.800 0.079 0.000 1.078 111 D HN 0.112 nan 8.370 nan 0.000 0.487 112 T N 2.232 116.824 114.554 0.064 0.000 2.930 112 T HA 0.267 4.617 4.350 -0.000 0.000 0.306 112 T C -2.140 172.598 174.700 0.065 0.000 1.045 112 T CA -0.913 61.228 62.100 0.070 0.000 1.134 112 T CB 1.129 70.043 68.868 0.076 0.000 0.961 112 T HN 0.235 nan 8.240 nan 0.000 0.545 113 P HA 0.343 nan 4.420 nan 0.000 0.287 113 P C -0.979 176.364 177.300 0.071 0.000 1.294 113 P CA -0.411 62.720 63.100 0.051 0.000 0.776 113 P CB 0.881 32.597 31.700 0.028 0.000 0.889 114 V N 5.976 125.943 119.914 0.087 0.000 2.409 114 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 114 V C -2.285 173.892 176.094 0.139 0.000 1.020 114 V CA -2.365 60.000 62.300 0.109 0.000 0.848 114 V CB 1.398 33.289 31.823 0.114 0.000 0.990 114 V HN 0.460 nan 8.190 nan 0.000 0.430 115 P HA 0.287 nan 4.420 nan 0.000 0.271 115 P C -0.664 176.785 177.300 0.248 0.000 1.218 115 P CA -0.069 63.090 63.100 0.098 0.000 0.780 115 P CB 0.438 32.170 31.700 0.054 0.000 0.901 116 H N 1.518 120.596 119.070 0.013 0.000 2.989 116 H HA 0.158 4.714 4.556 -0.000 0.000 0.284 116 H C 0.403 175.738 175.328 0.011 0.000 1.440 116 H CA -0.469 55.587 56.048 0.012 0.000 1.209 116 H CB -1.538 28.230 29.762 0.009 0.000 1.453 116 H HN 0.492 nan 8.280 nan 0.000 0.550 117 N N 0.183 118.959 118.700 0.127 0.000 2.531 117 N HA -0.134 4.606 4.740 -0.000 0.000 0.279 117 N C 0.494 176.035 175.510 0.052 0.000 1.267 117 N CA 0.554 53.647 53.050 0.072 0.000 0.663 117 N CB -0.605 37.917 38.487 0.057 0.000 0.886 117 N HN 0.690 nan 8.380 nan 0.000 0.544 118 G N 0.393 109.215 108.800 0.035 0.000 2.446 118 G HA2 0.200 4.160 3.960 -0.000 0.000 0.200 118 G HA3 0.200 4.160 3.960 -0.000 0.000 0.200 118 G C 0.006 174.908 174.900 0.003 0.000 1.707 118 G CA 0.296 45.405 45.100 0.015 0.000 0.697 118 G HN 0.516 nan 8.290 nan 0.000 0.675 119 C N 2.199 121.495 119.300 -0.006 0.000 2.325 119 C HA 0.616 5.076 4.460 -0.000 0.000 0.347 119 C C 0.963 175.944 174.990 -0.015 0.000 1.263 119 C CA -0.943 58.065 59.018 -0.016 0.000 1.806 119 C CB -0.173 27.549 27.740 -0.030 0.000 2.405 119 C HN 0.588 nan 8.230 nan 0.000 0.537 120 R N 3.904 124.396 120.500 -0.013 0.000 2.619 120 R HA 0.140 4.480 4.340 -0.000 0.000 0.268 120 R C -2.339 173.944 176.300 -0.029 0.000 0.990 120 R CA -0.038 56.055 56.100 -0.011 0.000 1.092 120 R CB 0.135 30.430 30.300 -0.009 0.000 0.935 120 R HN 0.495 nan 8.270 nan 0.000 0.415 121 P HA 0.268 nan 4.420 nan 0.000 0.285 121 P C -1.220 176.045 177.300 -0.057 0.000 1.280 121 P CA -0.872 62.188 63.100 -0.067 0.000 0.862 121 P CB 0.804 32.492 31.700 -0.020 0.000 1.153 122 K N 0.483 120.808 120.400 -0.124 0.000 2.518 122 K HA -0.040 4.280 4.320 -0.000 0.000 0.276 122 K C 1.292 177.912 176.600 0.033 0.000 0.974 122 K CA 0.022 56.270 56.287 -0.064 0.000 0.986 122 K CB 0.415 32.846 32.500 -0.115 0.000 0.901 122 K HN 0.420 nan 8.250 nan 0.000 0.497 123 K N 2.788 123.210 120.400 0.037 0.000 2.113 123 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 123 K C 1.826 178.481 176.600 0.091 0.000 1.047 123 K CA 1.661 57.980 56.287 0.052 0.000 0.928 123 K CB 0.048 32.566 32.500 0.030 0.000 0.716 123 K HN 0.451 nan 8.250 nan 0.000 0.446 124 K N -0.107 120.374 120.400 0.134 0.000 1.988 124 K HA -0.214 4.106 4.320 -0.000 0.000 0.221 124 K C 1.977 178.691 176.600 0.190 0.000 1.053 124 K CA 2.341 58.729 56.287 0.168 0.000 0.959 124 K CB -0.294 32.377 32.500 0.284 0.000 0.728 124 K HN 0.063 nan 8.250 nan 0.000 0.447 125 F N 0.761 120.680 119.950 -0.051 0.000 2.171 125 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 125 F C 2.485 178.270 175.800 -0.026 0.000 1.090 125 F CA 1.155 59.128 58.000 -0.046 0.000 1.293 125 F CB -0.693 38.284 39.000 -0.039 0.000 1.013 125 F HN 0.154 nan 8.300 nan 0.000 0.486 126 R N 1.103 121.720 120.500 0.194 0.000 2.303 126 R HA -0.150 4.190 4.340 -0.000 0.000 0.225 126 R C 2.014 178.352 176.300 0.062 0.000 1.114 126 R CA 0.615 56.776 56.100 0.102 0.000 1.007 126 R CB -0.100 30.238 30.300 0.063 0.000 0.861 126 R HN 0.087 nan 8.270 nan 0.000 0.471 127 K N 0.603 121.034 120.400 0.050 0.000 2.117 127 K HA -0.194 4.126 4.320 -0.000 0.000 0.215 127 K C 0.787 177.400 176.600 0.022 0.000 1.053 127 K CA 1.478 57.779 56.287 0.023 0.000 0.935 127 K CB -0.742 31.759 32.500 0.003 0.000 0.719 127 K HN 0.283 nan 8.250 nan 0.000 0.460 128 A N 1.911 124.749 122.820 0.029 0.000 2.522 128 A HA 0.110 4.430 4.320 -0.000 0.000 0.256 128 A C 0.503 178.106 177.584 0.031 0.000 1.086 128 A CA 0.333 52.387 52.037 0.029 0.000 0.763 128 A CB 0.178 19.201 19.000 0.038 0.000 1.024 128 A HN 0.232 nan 8.150 nan 0.000 0.502 129 S N 0.000 115.714 115.700 0.023 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 0.020 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