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 2xv3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAAAHAAA AMKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 E N 1.370 121.582 120.200 0.020 0.000 2.092 2 E HA 0.410 4.764 4.350 0.008 0.000 0.271 2 E C -0.286 176.366 176.600 0.086 0.000 0.919 2 E CA -0.513 55.902 56.400 0.025 0.000 0.760 2 E CB 1.195 30.918 29.700 0.038 0.000 1.106 2 E HN 0.604 nan 8.360 nan 0.000 0.408 3 c N 2.138 120.728 118.600 -0.017 0.000 3.243 3 c HA 0.172 4.746 4.570 0.008 0.000 0.286 3 c C 0.658 174.364 174.090 -0.641 0.000 1.373 3 c CA -0.286 56.009 56.329 -0.056 0.000 1.749 3 c CB -0.936 41.527 42.510 -0.079 0.000 2.313 3 c HN 0.694 nan 8.230 nan 0.000 0.644 4 S N -0.561 114.769 115.700 -0.618 0.000 2.667 4 S HA 0.842 5.317 4.470 0.008 0.000 0.292 4 S C -1.302 172.947 174.600 -0.585 0.000 1.126 4 S CA -0.552 57.114 58.200 -0.889 0.000 0.881 4 S CB 2.005 64.903 63.200 -0.504 0.000 1.132 4 S HN 0.114 nan 8.310 nan 0.000 0.492 5 V N 0.784 120.388 119.914 -0.518 0.000 2.851 5 V HA 0.518 4.643 4.120 0.008 0.000 0.307 5 V C -2.090 173.842 176.094 -0.270 0.000 1.129 5 V CA -0.602 61.557 62.300 -0.236 0.000 0.932 5 V CB 2.257 34.050 31.823 -0.049 0.000 1.024 5 V HN 1.044 nan 8.190 nan 0.000 0.426 6 D N 5.198 125.487 120.400 -0.185 0.000 2.373 6 D HA 0.511 5.156 4.640 0.008 0.000 0.227 6 D C -0.441 175.775 176.300 -0.139 0.000 1.091 6 D CA 0.392 54.297 54.000 -0.160 0.000 0.840 6 D CB 1.672 42.410 40.800 -0.104 0.000 1.060 6 D HN 0.609 nan 8.370 nan 0.000 0.502 7 I N 1.369 121.836 120.570 -0.171 0.000 2.509 7 I HA 0.316 4.491 4.170 0.008 0.000 0.293 7 I C -1.086 175.028 176.117 -0.005 0.000 1.020 7 I CA -0.579 60.643 61.300 -0.131 0.000 1.088 7 I CB 1.265 39.072 38.000 -0.322 0.000 1.267 7 I HN 0.113 nan 8.210 nan 0.000 0.430 8 Q N 5.076 124.929 119.800 0.087 0.000 2.312 8 Q HA 0.579 4.924 4.340 0.008 0.000 0.263 8 Q C -0.580 175.533 176.000 0.188 0.000 0.995 8 Q CA -0.913 54.965 55.803 0.125 0.000 0.853 8 Q CB 2.239 31.024 28.738 0.078 0.000 1.300 8 Q HN 0.842 nan 8.270 nan 0.000 0.448 9 G N 1.970 110.811 108.800 0.069 0.000 2.417 9 G HA2 0.404 4.369 3.960 0.008 0.000 0.320 9 G HA3 0.404 4.369 3.960 0.008 0.000 0.320 9 G C -0.622 174.034 174.900 -0.407 0.000 1.204 9 G CA -0.431 44.489 45.100 -0.301 0.000 0.923 9 G HN 0.645 nan 8.290 nan 0.000 0.466 10 N N 0.449 118.951 118.700 -0.330 0.000 2.671 10 N HA 0.277 5.022 4.740 0.008 0.000 0.303 10 N C 0.130 175.671 175.510 0.051 0.000 1.277 10 N CA -0.952 52.031 53.050 -0.113 0.000 0.933 10 N CB 1.018 39.493 38.487 -0.020 0.000 1.190 10 N HN 0.148 nan 8.380 nan 0.000 0.600 11 D N -1.131 119.358 120.400 0.147 0.000 2.371 11 D HA -0.034 4.610 4.640 0.008 0.000 0.221 11 D C 0.099 176.444 176.300 0.075 0.000 0.986 11 D CA 0.983 55.085 54.000 0.170 0.000 0.899 11 D CB -0.002 40.883 40.800 0.142 0.000 0.902 11 D HN 0.512 nan 8.370 nan 0.000 0.530 12 Q N -0.289 119.528 119.800 0.028 0.000 2.201 12 Q HA 0.292 4.637 4.340 0.008 0.000 0.236 12 Q C 0.332 176.293 176.000 -0.066 0.000 0.857 12 Q CA -0.246 55.548 55.803 -0.015 0.000 1.025 12 Q CB 0.230 28.961 28.738 -0.012 0.000 1.124 12 Q HN 0.074 nan 8.270 nan 0.000 0.473 13 M N 1.429 120.987 119.600 -0.069 0.000 2.212 13 M HA -0.294 4.191 4.480 0.008 0.000 0.193 13 M C -1.256 174.896 176.300 -0.246 0.000 0.493 13 M CA 0.736 55.931 55.300 -0.175 0.000 0.427 13 M CB -0.501 31.926 32.600 -0.288 0.000 1.120 13 M HN 0.401 nan 8.290 nan 0.000 0.929 14 Q N -0.172 119.464 119.800 -0.273 0.000 2.389 14 Q HA 0.621 4.966 4.340 0.008 0.000 0.277 14 Q C -1.264 174.582 176.000 -0.257 0.000 1.082 14 Q CA -0.978 54.686 55.803 -0.233 0.000 0.810 14 Q CB 1.351 30.040 28.738 -0.082 0.000 1.374 14 Q HN 0.220 nan 8.270 nan 0.000 0.422 15 F N 2.132 122.052 119.950 -0.050 0.000 2.370 15 F HA 0.183 4.713 4.527 0.004 0.000 0.324 15 F C 1.473 177.294 175.800 0.036 0.000 1.116 15 F CA -0.787 57.221 58.000 0.013 0.000 1.123 15 F CB 0.792 39.901 39.000 0.181 0.000 1.238 15 F HN 0.724 nan 8.300 nan 0.000 0.536 16 N N -0.435 118.421 118.700 0.259 0.000 2.314 16 N HA 0.009 4.754 4.740 0.008 0.000 0.200 16 N C -0.226 175.370 175.510 0.144 0.000 1.135 16 N CA 0.241 53.380 53.050 0.147 0.000 0.835 16 N CB 0.408 38.952 38.487 0.094 0.000 0.989 16 N HN 0.515 nan 8.380 nan 0.000 0.478 17 T N -0.535 114.146 114.554 0.212 0.000 2.932 17 T HA 0.314 4.668 4.350 0.008 0.000 0.318 17 T C -0.806 174.106 174.700 0.354 0.000 1.265 17 T CA -0.651 61.573 62.100 0.206 0.000 1.036 17 T CB 0.922 69.862 68.868 0.121 0.000 1.209 17 T HN -0.002 nan 8.240 nan 0.000 0.484 18 N N 1.421 120.301 118.700 0.299 0.000 2.184 18 N HA 0.401 5.146 4.740 0.008 0.000 0.206 18 N C -0.317 175.387 175.510 0.324 0.000 1.151 18 N CA 0.006 53.225 53.050 0.281 0.000 0.878 18 N CB 1.361 39.931 38.487 0.139 0.000 1.014 18 N HN 0.713 nan 8.380 nan 0.000 0.512 19 A N 0.784 123.837 122.820 0.389 0.000 2.456 19 A HA 0.613 4.938 4.320 0.008 0.000 0.288 19 A C -0.933 176.808 177.584 0.263 0.000 1.042 19 A CA -0.530 51.711 52.037 0.341 0.000 0.738 19 A CB 0.821 19.928 19.000 0.179 0.000 1.266 19 A HN 0.057 nan 8.150 nan 0.000 0.407 20 I N 1.961 122.699 120.570 0.279 0.000 2.377 20 I HA 0.386 4.561 4.170 0.008 0.000 0.293 20 I C 0.024 176.154 176.117 0.022 0.000 0.987 20 I CA -0.329 61.014 61.300 0.071 0.000 1.185 20 I CB 2.262 40.229 38.000 -0.056 0.000 1.341 20 I HN 0.564 nan 8.210 nan 0.000 0.455 21 T N 5.681 120.217 114.554 -0.029 0.000 2.749 21 T HA 0.345 4.699 4.350 0.008 0.000 0.287 21 T C -0.104 174.452 174.700 -0.240 0.000 0.970 21 T CA -0.440 61.618 62.100 -0.071 0.000 0.980 21 T CB 1.210 70.071 68.868 -0.011 0.000 0.924 21 T HN 0.190 nan 8.240 nan 0.000 0.456 22 V N 4.339 124.054 119.914 -0.331 0.000 2.318 22 V HA 0.157 4.282 4.120 0.008 0.000 0.271 22 V C 0.669 176.661 176.094 -0.171 0.000 1.030 22 V CA -0.974 61.039 62.300 -0.479 0.000 0.844 22 V CB 0.848 32.323 31.823 -0.580 0.000 1.015 22 V HN 0.862 nan 8.190 nan 0.000 0.460 23 D N 4.795 125.153 120.400 -0.071 0.000 2.586 23 D HA -0.061 4.584 4.640 0.008 0.000 0.234 23 D C 1.252 177.538 176.300 -0.022 0.000 1.132 23 D CA 0.298 54.288 54.000 -0.016 0.000 0.860 23 D CB 0.969 41.784 40.800 0.025 0.000 1.159 23 D HN 0.710 nan 8.370 nan 0.000 0.490 24 K N 0.734 121.124 120.400 -0.016 0.000 2.459 24 K HA -0.045 4.280 4.320 0.008 0.000 0.193 24 K C 1.551 178.146 176.600 -0.008 0.000 1.030 24 K CA 0.254 56.533 56.287 -0.013 0.000 1.026 24 K CB 0.058 32.556 32.500 -0.004 0.000 0.809 24 K HN 0.225 nan 8.250 nan 0.000 0.504 25 S N 0.529 116.226 115.700 -0.005 0.000 2.481 25 S HA -0.016 4.458 4.470 0.008 0.000 0.231 25 S C 0.971 175.566 174.600 -0.009 0.000 0.996 25 S CA -0.217 57.980 58.200 -0.005 0.000 0.942 25 S CB -0.702 62.495 63.200 -0.004 0.000 0.768 25 S HN 0.315 nan 8.310 nan 0.000 0.520 26 c N 2.852 121.448 118.600 -0.007 0.000 2.634 26 c HA 0.327 4.902 4.570 0.008 0.000 0.418 26 c C 1.708 175.781 174.090 -0.028 0.000 1.373 26 c CA -0.323 55.999 56.329 -0.011 0.000 1.756 26 c CB 0.172 42.696 42.510 0.022 0.000 2.589 26 c HN 0.431 nan 8.230 nan 0.000 0.602 27 K N 0.733 121.111 120.400 -0.038 0.000 2.262 27 K HA 0.099 4.424 4.320 0.008 0.000 0.200 27 K C 0.677 177.237 176.600 -0.066 0.000 1.049 27 K CA 1.191 57.454 56.287 -0.041 0.000 0.979 27 K CB 0.052 32.532 32.500 -0.034 0.000 0.773 27 K HN 0.761 nan 8.250 nan 0.000 0.474 28 Q N -1.675 118.067 119.800 -0.096 0.000 2.456 28 Q HA 0.449 4.794 4.340 0.008 0.000 0.284 28 Q C -1.617 174.262 176.000 -0.200 0.000 1.061 28 Q CA -0.872 54.829 55.803 -0.170 0.000 0.799 28 Q CB 2.336 30.984 28.738 -0.151 0.000 1.445 28 Q HN -0.002 nan 8.270 nan 0.000 0.411 29 F N 0.040 119.628 119.950 -0.602 0.000 2.569 29 F HA 0.549 5.082 4.527 0.010 0.000 0.312 29 F C -1.124 174.331 175.800 -0.575 0.000 1.109 29 F CA -0.215 57.408 58.000 -0.629 0.000 0.919 29 F CB 2.215 40.748 39.000 -0.778 0.000 1.211 29 F HN 0.333 nan 8.300 nan 0.000 0.446 30 T N 5.173 119.081 114.554 -1.076 0.000 2.812 30 T HA 0.547 4.902 4.350 0.008 0.000 0.282 30 T C -1.160 173.085 174.700 -0.758 0.000 0.990 30 T CA -0.534 61.163 62.100 -0.672 0.000 0.960 30 T CB 1.489 70.070 68.868 -0.478 0.000 0.948 30 T HN 0.328 nan 8.240 nan 0.000 0.438 31 V N 4.889 124.497 119.914 -0.511 0.000 2.370 31 V HA 0.376 4.501 4.120 0.008 0.000 0.283 31 V C -0.156 175.682 176.094 -0.426 0.000 1.023 31 V CA -1.037 60.900 62.300 -0.605 0.000 0.857 31 V CB 1.217 32.373 31.823 -1.111 0.000 0.985 31 V HN 0.762 nan 8.190 nan 0.000 0.443 32 N N 4.686 123.174 118.700 -0.353 0.000 2.558 32 N HA 0.323 5.067 4.740 0.008 0.000 0.233 32 N C -0.639 174.766 175.510 -0.176 0.000 1.038 32 N CA -0.406 52.511 53.050 -0.221 0.000 0.934 32 N CB 1.750 40.130 38.487 -0.178 0.000 1.175 32 N HN 0.502 nan 8.380 nan 0.000 0.512 33 L N 2.269 123.423 121.223 -0.116 0.000 2.349 33 L HA 0.370 4.715 4.340 0.008 0.000 0.275 33 L C 0.298 177.203 176.870 0.058 0.000 1.115 33 L CA 0.157 54.993 54.840 -0.006 0.000 0.820 33 L CB 0.669 42.785 42.059 0.095 0.000 1.135 33 L HN 0.549 nan 8.230 nan 0.000 0.445 34 S N 2.732 118.493 115.700 0.100 0.000 2.618 34 S HA 0.513 4.988 4.470 0.008 0.000 0.277 34 S C -1.038 173.691 174.600 0.216 0.000 1.138 34 S CA -0.742 57.541 58.200 0.137 0.000 0.844 34 S CB 1.514 64.764 63.200 0.084 0.000 1.127 34 S HN 0.736 nan 8.310 nan 0.000 0.474 35 H N 2.079 121.225 119.070 0.127 0.000 2.716 35 H HA 0.508 5.069 4.556 0.010 0.000 0.260 35 H C -2.948 172.448 175.328 0.115 0.000 1.280 35 H CA -1.915 54.231 56.048 0.163 0.000 1.506 35 H CB 1.071 30.950 29.762 0.195 0.000 1.514 35 H HN 0.499 nan 8.280 nan 0.000 0.502 36 P HA 0.329 nan 4.420 nan 0.000 0.271 36 P C 0.533 178.016 177.300 0.304 0.000 1.244 36 P CA 0.791 64.027 63.100 0.227 0.000 0.793 36 P CB 1.189 32.968 31.700 0.131 0.000 0.984 37 G N 1.151 110.056 108.800 0.176 0.000 2.526 37 G HA2 -0.170 3.795 3.960 0.008 0.000 0.250 37 G HA3 -0.170 3.795 3.960 0.008 0.000 0.250 37 G C -0.339 174.616 174.900 0.093 0.000 1.289 37 G CA -0.089 45.100 45.100 0.150 0.000 0.947 37 G HN 0.561 nan 8.290 nan 0.000 0.517 38 N N -0.543 118.201 118.700 0.073 0.000 2.241 38 N HA 0.421 5.166 4.740 0.008 0.000 0.238 38 N C -0.236 175.278 175.510 0.006 0.000 1.244 38 N CA -0.183 52.884 53.050 0.028 0.000 0.880 38 N CB 0.958 39.463 38.487 0.031 0.000 1.179 38 N HN 0.418 nan 8.380 nan 0.000 0.513 39 L N 1.645 122.865 121.223 -0.006 0.000 2.346 39 L HA 0.603 4.948 4.340 0.008 0.000 0.276 39 L C -2.170 174.642 176.870 -0.097 0.000 1.006 39 L CA -2.071 52.759 54.840 -0.017 0.000 0.817 39 L CB 2.103 44.190 42.059 0.047 0.000 1.272 39 L HN -0.115 nan 8.230 nan 0.000 0.421 40 P HA 0.051 nan 4.420 nan 0.000 0.277 40 P C -0.055 177.207 177.300 -0.062 0.000 1.276 40 P CA -0.447 62.609 63.100 -0.072 0.000 0.788 40 P CB 1.170 32.850 31.700 -0.032 0.000 1.114 41 K N 0.417 120.791 120.400 -0.043 0.000 2.155 41 K HA -0.104 4.220 4.320 0.008 0.000 0.203 41 K C 1.764 178.377 176.600 0.021 0.000 1.052 41 K CA 1.301 57.583 56.287 -0.008 0.000 0.948 41 K CB -0.296 32.207 32.500 0.004 0.000 0.728 41 K HN 0.454 nan 8.250 nan 0.000 0.448 42 N N 0.082 118.792 118.700 0.017 0.000 2.457 42 N HA -0.096 4.649 4.740 0.008 0.000 0.180 42 N C 1.435 176.975 175.510 0.050 0.000 1.050 42 N CA 0.773 53.843 53.050 0.033 0.000 0.906 42 N CB 0.176 38.673 38.487 0.017 0.000 0.968 42 N HN 0.007 nan 8.380 nan 0.000 0.445 43 V N 0.146 120.084 119.914 0.040 0.000 2.492 43 V HA 0.134 4.259 4.120 0.008 0.000 0.241 43 V C 1.077 177.215 176.094 0.073 0.000 1.041 43 V CA 0.999 63.329 62.300 0.050 0.000 1.057 43 V CB -0.186 31.656 31.823 0.033 0.000 0.711 43 V HN 0.293 nan 8.190 nan 0.000 0.468 44 M N 0.643 120.278 119.600 0.059 0.000 4.125 44 M HA 0.498 4.983 4.480 0.008 0.000 0.476 44 M C 0.022 176.283 176.300 -0.065 0.000 1.980 44 M CA -0.336 54.995 55.300 0.051 0.000 0.547 44 M CB 0.333 32.989 32.600 0.093 0.000 1.434 44 M HN 0.141 nan 8.290 nan 0.000 0.548 45 G N 0.714 109.493 108.800 -0.034 0.000 2.483 45 G HA2 0.459 4.424 3.960 0.008 0.000 0.248 45 G HA3 0.459 4.424 3.960 0.008 0.000 0.248 45 G C -0.861 173.955 174.900 -0.140 0.000 1.248 45 G CA -0.089 45.005 45.100 -0.010 0.000 0.838 45 G HN 0.612 nan 8.290 nan 0.000 0.566 46 H N 0.499 119.730 119.070 0.268 0.000 2.768 46 H HA 0.393 4.953 4.556 0.007 0.000 0.371 46 H C -0.217 175.266 175.328 0.258 0.000 1.151 46 H CA -0.749 55.431 56.048 0.219 0.000 1.165 46 H CB 2.422 32.279 29.762 0.157 0.000 1.722 46 H HN 0.706 nan 8.280 nan 0.000 0.543 47 N N 0.380 119.326 118.700 0.410 0.000 2.509 47 N HA 0.215 4.959 4.740 0.008 0.000 0.280 47 N C -1.595 174.213 175.510 0.496 0.000 1.306 47 N CA -0.962 52.324 53.050 0.394 0.000 0.782 47 N CB 1.730 40.390 38.487 0.289 0.000 1.493 47 N HN 0.598 nan 8.380 nan 0.000 0.498 48 W N 1.104 122.533 121.300 0.215 0.000 2.532 48 W HA 0.707 5.370 4.660 0.004 0.000 0.321 48 W C -1.790 174.719 176.519 -0.017 0.000 1.037 48 W CA -0.532 56.885 57.345 0.119 0.000 1.220 48 W CB 1.152 30.603 29.460 -0.014 0.000 1.361 48 W HN 0.378 nan 8.180 nan 0.000 0.468 49 V N 7.351 126.766 119.914 -0.831 0.000 2.735 49 V HA 0.519 4.643 4.120 0.008 0.000 0.310 49 V C -1.072 174.136 176.094 -1.477 0.000 1.061 49 V CA -1.114 60.607 62.300 -0.964 0.000 0.913 49 V CB 1.466 32.750 31.823 -0.899 0.000 1.005 49 V HN 0.441 nan 8.190 nan 0.000 0.428 50 L N 4.001 124.639 121.223 -0.975 0.000 2.341 50 L HA 0.911 5.256 4.340 0.008 0.000 0.278 50 L C 0.025 176.750 176.870 -0.242 0.000 1.005 50 L CA 0.504 54.937 54.840 -0.679 0.000 0.818 50 L CB 1.814 43.489 42.059 -0.640 0.000 1.259 50 L HN 0.983 nan 8.230 nan 0.000 0.418 51 S N 1.242 116.957 115.700 0.024 0.000 2.685 51 S HA 0.714 5.189 4.470 0.008 0.000 0.282 51 S C -0.340 174.403 174.600 0.237 0.000 1.159 51 S CA -0.121 58.178 58.200 0.165 0.000 0.833 51 S CB 1.063 64.401 63.200 0.230 0.000 1.151 51 S HN 0.894 nan 8.310 nan 0.000 0.485 52 T N -0.862 113.785 114.554 0.155 0.000 2.903 52 T HA 0.510 4.864 4.350 0.008 0.000 0.314 52 T C 1.667 176.344 174.700 -0.039 0.000 1.078 52 T CA -0.126 61.945 62.100 -0.047 0.000 1.114 52 T CB 0.345 69.136 68.868 -0.128 0.000 0.987 52 T HN 1.357 nan 8.240 nan 0.000 0.548 53 A N 2.358 125.112 122.820 -0.110 0.000 1.908 53 A HA 0.086 4.411 4.320 0.008 0.000 0.218 53 A C 2.695 180.225 177.584 -0.090 0.000 1.181 53 A CA 2.013 54.000 52.037 -0.083 0.000 0.627 53 A CB -1.548 17.395 19.000 -0.096 0.000 0.818 53 A HN 1.319 nan 8.150 nan 0.000 0.445 54 A N -0.287 122.479 122.820 -0.091 0.000 1.902 54 A HA -0.185 4.140 4.320 0.008 0.000 0.217 54 A C 1.706 179.248 177.584 -0.070 0.000 1.181 54 A CA 1.842 53.832 52.037 -0.077 0.000 0.623 54 A CB -0.502 18.457 19.000 -0.068 0.000 0.818 54 A HN 0.456 nan 8.150 nan 0.000 0.443 55 D N -1.010 119.360 120.400 -0.051 0.000 2.347 55 D HA -0.050 4.595 4.640 0.008 0.000 0.215 55 D C 1.726 177.985 176.300 -0.068 0.000 0.976 55 D CA 0.837 54.817 54.000 -0.033 0.000 0.884 55 D CB -0.172 40.635 40.800 0.012 0.000 0.915 55 D HN 0.610 nan 8.370 nan 0.000 0.526 56 M N 0.383 119.901 119.600 -0.138 0.000 2.080 56 M HA -0.271 4.214 4.480 0.008 0.000 0.260 56 M C 2.172 178.235 176.300 -0.395 0.000 1.068 56 M CA 1.613 56.689 55.300 -0.373 0.000 1.109 56 M CB 0.044 32.346 32.600 -0.497 0.000 1.342 56 M HN -0.130 nan 8.290 nan 0.000 0.405 57 Q N -0.362 119.287 119.800 -0.250 0.000 2.002 57 Q HA -0.166 4.178 4.340 0.008 0.000 0.204 57 Q C 1.969 177.886 176.000 -0.138 0.000 0.988 57 Q CA 2.275 57.964 55.803 -0.189 0.000 0.843 57 Q CB -0.611 28.049 28.738 -0.130 0.000 0.908 57 Q HN 0.699 nan 8.270 nan 0.000 0.420 58 G N -0.126 108.616 108.800 -0.096 0.000 2.418 58 G HA2 -0.229 3.736 3.960 0.008 0.000 0.217 58 G HA3 -0.229 3.736 3.960 0.008 0.000 0.217 58 G C 1.454 176.330 174.900 -0.040 0.000 1.158 58 G CA 0.979 46.045 45.100 -0.057 0.000 0.771 58 G HN 0.317 nan 8.290 nan 0.000 0.545 59 V N 0.507 120.400 119.914 -0.036 0.000 2.332 59 V HA -0.197 3.928 4.120 0.008 0.000 0.248 59 V C 3.045 179.151 176.094 0.021 0.000 1.055 59 V CA 1.647 63.961 62.300 0.023 0.000 1.038 59 V CB -0.418 31.479 31.823 0.123 0.000 0.651 59 V HN 0.259 nan 8.190 nan 0.000 0.450 60 V N -0.517 119.352 119.914 -0.076 0.000 2.358 60 V HA -0.250 3.875 4.120 0.008 0.000 0.246 60 V C 2.524 178.598 176.094 -0.034 0.000 1.047 60 V CA 2.588 64.846 62.300 -0.070 0.000 1.035 60 V CB -0.870 30.833 31.823 -0.200 0.000 0.658 60 V HN 0.598 nan 8.190 nan 0.000 0.452 61 T N -0.418 114.108 114.554 -0.046 0.000 2.737 61 T HA -0.159 4.195 4.350 0.008 0.000 0.265 61 T C 1.670 176.370 174.700 -0.000 0.000 1.038 61 T CA 1.609 63.693 62.100 -0.027 0.000 1.144 61 T CB -0.359 68.487 68.868 -0.036 0.000 0.866 61 T HN 0.457 nan 8.240 nan 0.000 0.434 62 D N 0.841 121.243 120.400 0.002 0.000 2.178 62 D HA -0.023 4.622 4.640 0.008 0.000 0.201 62 D C 2.295 178.616 176.300 0.036 0.000 0.980 62 D CA 1.105 55.113 54.000 0.015 0.000 0.842 62 D CB -0.703 40.102 40.800 0.009 0.000 0.948 62 D HN 0.474 nan 8.370 nan 0.000 0.472 63 G N 0.784 109.615 108.800 0.052 0.000 2.404 63 G HA2 -0.250 3.715 3.960 0.008 0.000 0.215 63 G HA3 -0.250 3.715 3.960 0.008 0.000 0.215 63 G C 1.557 176.560 174.900 0.170 0.000 1.174 63 G CA 0.521 45.680 45.100 0.098 0.000 0.780 63 G HN 0.187 nan 8.290 nan 0.000 0.537 64 M N 0.830 120.506 119.600 0.128 0.000 2.149 64 M HA -0.057 4.428 4.480 0.008 0.000 0.261 64 M C 2.713 179.113 176.300 0.167 0.000 1.064 64 M CA 1.687 57.084 55.300 0.162 0.000 1.102 64 M CB -0.093 32.527 32.600 0.034 0.000 1.369 64 M HN 0.316 nan 8.290 nan 0.000 0.408 65 A N -0.517 122.356 122.820 0.089 0.000 1.968 65 A HA -0.120 4.205 4.320 0.008 0.000 0.217 65 A C 2.146 179.756 177.584 0.042 0.000 1.169 65 A CA 1.740 53.811 52.037 0.056 0.000 0.638 65 A CB -0.795 18.223 19.000 0.030 0.000 0.812 65 A HN 0.690 nan 8.150 nan 0.000 0.446 66 S N -1.195 114.530 115.700 0.043 0.000 2.406 66 S HA 0.368 4.843 4.470 0.008 0.000 0.228 66 S C 1.234 175.804 174.600 -0.050 0.000 1.020 66 S CA 1.246 59.447 58.200 0.002 0.000 0.965 66 S CB -0.773 62.428 63.200 0.001 0.000 0.798 66 S HN 2.135 nan 8.310 nan 0.000 0.488 67 G N 0.547 109.310 108.800 -0.062 0.000 2.710 67 G HA2 -0.105 3.860 3.960 0.008 0.000 0.668 67 G HA3 -0.105 3.860 3.960 0.008 0.000 0.668 67 G C -0.008 174.420 174.900 -0.786 0.000 1.320 67 G CA -0.219 44.709 45.100 -0.288 0.000 0.860 67 G HN 0.978 nan 8.290 nan 0.000 0.538 68 L N -0.621 120.022 121.223 -0.966 0.000 2.141 68 L HA 0.147 4.492 4.340 0.008 0.000 0.209 68 L C 2.107 178.732 176.870 -0.409 0.000 1.094 68 L CA 2.921 57.200 54.840 -0.936 0.000 0.763 68 L CB -0.312 41.445 42.059 -0.503 0.000 0.908 68 L HN 0.562 nan 8.230 nan 0.000 0.437 69 D N -0.357 119.883 120.400 -0.267 0.000 2.312 69 D HA -0.066 4.578 4.640 0.008 0.000 0.211 69 D C 1.330 177.560 176.300 -0.116 0.000 0.964 69 D CA 0.659 54.573 54.000 -0.144 0.000 0.877 69 D CB 0.049 40.790 40.800 -0.099 0.000 0.924 69 D HN 0.311 nan 8.370 nan 0.000 0.515 70 K N 0.699 121.010 120.400 -0.149 0.000 2.397 70 K HA 0.043 4.367 4.320 0.008 0.000 0.202 70 K C -0.284 176.269 176.600 -0.079 0.000 1.022 70 K CA -0.200 56.032 56.287 -0.092 0.000 1.141 70 K CB 0.520 32.973 32.500 -0.077 0.000 0.857 70 K HN -0.145 nan 8.250 nan 0.000 0.514 71 D N 0.209 120.544 120.400 -0.108 0.000 2.800 71 D HA -0.211 4.434 4.640 0.008 0.000 0.232 71 D C -0.739 175.593 176.300 0.052 0.000 1.137 71 D CA 0.517 54.499 54.000 -0.030 0.000 0.718 71 D CB -1.671 39.158 40.800 0.048 0.000 1.084 71 D HN 0.260 nan 8.370 nan 0.000 0.432 72 Y N -2.942 117.349 120.300 -0.014 0.000 3.721 72 Y HA -0.288 4.267 4.550 0.007 0.000 0.218 72 Y C 0.423 176.313 175.900 -0.016 0.000 1.188 72 Y CA 0.732 58.821 58.100 -0.018 0.000 1.607 72 Y CB -1.526 36.917 38.460 -0.028 0.000 1.496 72 Y HN 0.356 nan 8.280 nan 0.000 0.626 73 L N -0.240 121.021 121.223 0.064 0.000 2.422 73 L HA 0.367 4.712 4.340 0.008 0.000 0.264 73 L C 0.167 177.026 176.870 -0.018 0.000 0.984 73 L CA -1.204 53.640 54.840 0.006 0.000 0.819 73 L CB 2.104 44.103 42.059 -0.100 0.000 1.330 73 L HN -0.007 nan 8.230 nan 0.000 0.410 74 K N 3.747 124.142 120.400 -0.008 0.000 2.412 74 K HA 0.200 4.525 4.320 0.008 0.000 0.284 74 K C -2.297 174.286 176.600 -0.027 0.000 1.046 74 K CA -1.147 55.134 56.287 -0.011 0.000 0.999 74 K CB 0.636 33.136 32.500 0.000 0.000 0.941 74 K HN 0.143 nan 8.250 nan 0.000 0.474 75 P HA -0.032 nan 4.420 nan 0.000 0.264 75 P C -0.974 176.323 177.300 -0.004 0.000 1.193 75 P CA 0.424 63.515 63.100 -0.016 0.000 0.763 75 P CB 0.479 32.176 31.700 -0.005 0.000 0.810 76 D N -0.792 119.610 120.400 0.005 0.000 2.946 76 D HA -0.176 4.469 4.640 0.008 0.000 0.202 76 D C 0.126 176.437 176.300 0.018 0.000 1.068 76 D CA 0.880 54.893 54.000 0.021 0.000 1.011 76 D CB -1.816 38.997 40.800 0.022 0.000 1.105 76 D HN 0.431 nan 8.370 nan 0.000 0.425 77 D N 1.014 121.415 120.400 0.003 0.000 2.819 77 D HA -0.024 4.621 4.640 0.008 0.000 0.236 77 D C 1.305 177.619 176.300 0.022 0.000 1.181 77 D CA 1.164 55.169 54.000 0.008 0.000 0.855 77 D CB 0.577 41.375 40.800 -0.003 0.000 1.146 77 D HN 0.314 nan 8.370 nan 0.000 0.540 78 S N 3.613 119.329 115.700 0.027 0.000 2.561 78 S HA -0.048 4.427 4.470 0.008 0.000 0.225 78 S C 1.514 176.138 174.600 0.040 0.000 0.977 78 S CA 0.198 58.419 58.200 0.035 0.000 0.926 78 S CB 0.141 63.359 63.200 0.031 0.000 0.769 78 S HN 0.503 nan 8.310 nan 0.000 0.533 79 R N 0.712 121.236 120.500 0.039 0.000 2.275 79 R HA 0.207 4.552 4.340 0.008 0.000 0.199 79 R C -0.291 176.044 176.300 0.058 0.000 0.989 79 R CA 0.179 56.308 56.100 0.049 0.000 1.016 79 R CB -0.081 30.246 30.300 0.044 0.000 0.918 79 R HN 0.287 nan 8.270 nan 0.000 0.473 80 V N 2.365 122.306 119.914 0.046 0.000 2.405 80 V HA 0.052 4.177 4.120 0.008 0.000 0.264 80 V C 1.507 177.625 176.094 0.040 0.000 1.048 80 V CA 0.103 62.424 62.300 0.035 0.000 0.966 80 V CB 0.804 32.638 31.823 0.017 0.000 1.015 80 V HN 0.187 nan 8.190 nan 0.000 0.477 81 I N 3.329 123.893 120.570 -0.009 0.000 2.193 81 I HA 0.124 4.299 4.170 0.008 0.000 0.240 81 I C 1.165 177.248 176.117 -0.057 0.000 1.084 81 I CA 1.350 62.623 61.300 -0.045 0.000 1.365 81 I CB 0.030 37.953 38.000 -0.128 0.000 1.064 81 I HN 0.686 nan 8.210 nan 0.000 0.410 82 A N -0.043 122.710 122.820 -0.113 0.000 2.549 82 A HA 0.693 5.018 4.320 0.008 0.000 0.297 82 A C -1.252 176.388 177.584 0.093 0.000 1.061 82 A CA -0.391 51.637 52.037 -0.015 0.000 0.690 82 A CB 1.039 19.975 19.000 -0.107 0.000 1.287 82 A HN 0.540 nan 8.150 nan 0.000 0.402 83 H N -1.427 117.700 119.070 0.095 0.000 3.046 83 H HA 0.784 5.344 4.556 0.006 0.000 0.361 83 H C -0.258 175.180 175.328 0.183 0.000 1.235 83 H CA -0.104 56.012 56.048 0.113 0.000 1.146 83 H CB 1.067 30.839 29.762 0.016 0.000 1.859 83 H HN 0.792 nan 8.280 nan 0.000 0.548 84 T N -1.018 113.703 114.554 0.280 0.000 2.884 84 T HA 0.408 4.763 4.350 0.008 0.000 0.277 84 T C 0.136 175.003 174.700 0.278 0.000 0.976 84 T CA -1.017 61.200 62.100 0.195 0.000 0.956 84 T CB 1.069 70.078 68.868 0.234 0.000 1.113 84 T HN 0.898 nan 8.240 nan 0.000 0.554 85 K N 0.015 120.530 120.400 0.192 0.000 2.102 85 K HA 0.505 4.830 4.320 0.008 0.000 0.244 85 K C -0.469 176.249 176.600 0.196 0.000 1.021 85 K CA -0.999 55.403 56.287 0.191 0.000 0.913 85 K CB 0.242 32.817 32.500 0.125 0.000 1.062 85 K HN 0.394 nan 8.250 nan 0.000 0.485 86 L N 2.379 123.702 121.223 0.167 0.000 2.360 86 L HA 0.267 4.612 4.340 0.008 0.000 0.276 86 L C -0.331 176.629 176.870 0.150 0.000 1.121 86 L CA 0.106 55.048 54.840 0.170 0.000 0.845 86 L CB 0.271 42.413 42.059 0.138 0.000 1.143 86 L HN 0.675 nan 8.230 nan 0.000 0.452 87 I N 1.608 122.294 120.570 0.194 0.000 2.646 87 I HA 0.886 5.061 4.170 0.008 0.000 0.299 87 I C 0.269 176.491 176.117 0.174 0.000 1.036 87 I CA -0.572 60.831 61.300 0.172 0.000 1.074 87 I CB 1.890 40.008 38.000 0.196 0.000 1.258 87 I HN 0.570 nan 8.210 nan 0.000 0.430 88 G N 2.681 111.499 108.800 0.030 0.000 2.642 88 G HA2 0.534 4.499 3.960 0.008 0.000 0.291 88 G HA3 0.534 4.499 3.960 0.008 0.000 0.291 88 G C -0.489 174.158 174.900 -0.422 0.000 1.345 88 G CA -0.606 44.388 45.100 -0.177 0.000 1.043 88 G HN 0.890 nan 8.290 nan 0.000 0.528 89 S N -1.581 113.729 115.700 -0.650 0.000 2.576 89 S HA 0.449 4.924 4.470 0.008 0.000 0.276 89 S C 1.290 175.801 174.600 -0.148 0.000 1.339 89 S CA 0.523 58.416 58.200 -0.512 0.000 1.039 89 S CB 1.082 64.084 63.200 -0.330 0.000 0.902 89 S HN 2.370 nan 8.310 nan 0.000 0.516 90 G N 1.039 109.824 108.800 -0.026 0.000 2.179 90 G HA2 -0.224 3.741 3.960 0.008 0.000 0.260 90 G HA3 -0.224 3.741 3.960 0.008 0.000 0.260 90 G C -0.174 174.739 174.900 0.022 0.000 0.977 90 G CA 0.355 45.460 45.100 0.008 0.000 0.641 90 G HN 0.791 nan 8.290 nan 0.000 0.533 91 E N 0.115 120.334 120.200 0.032 0.000 2.239 91 E HA 0.681 5.035 4.350 0.008 0.000 0.261 91 E C 0.235 176.887 176.600 0.086 0.000 1.016 91 E CA -0.553 55.877 56.400 0.049 0.000 0.882 91 E CB 1.083 30.809 29.700 0.043 0.000 1.190 91 E HN 0.522 nan 8.360 nan 0.000 0.415 92 K N 0.456 120.899 120.400 0.071 0.000 2.556 92 K HA 0.631 4.955 4.320 0.008 0.000 0.274 92 K C -1.730 174.905 176.600 0.059 0.000 0.966 92 K CA -0.876 55.454 56.287 0.071 0.000 0.865 92 K CB 2.190 34.715 32.500 0.043 0.000 1.444 92 K HN 0.333 nan 8.250 nan 0.000 0.433 93 D N -0.204 120.228 120.400 0.053 0.000 2.717 93 D HA 0.415 5.060 4.640 0.008 0.000 0.223 93 D C -1.570 174.729 176.300 -0.002 0.000 1.240 93 D CA -0.201 53.820 54.000 0.035 0.000 0.801 93 D CB 2.694 43.535 40.800 0.069 0.000 1.556 93 D HN 0.564 nan 8.370 nan 0.000 0.462 94 S N 0.363 116.046 115.700 -0.029 0.000 2.568 94 S HA 0.779 5.254 4.470 0.008 0.000 0.302 94 S C -1.134 173.435 174.600 -0.052 0.000 1.082 94 S CA -0.722 57.434 58.200 -0.075 0.000 1.009 94 S CB 1.958 65.099 63.200 -0.099 0.000 1.069 94 S HN 0.366 nan 8.310 nan 0.000 0.500 95 V N 1.659 121.534 119.914 -0.064 0.000 2.914 95 V HA 0.791 4.915 4.120 0.008 0.000 0.314 95 V C -1.018 175.077 176.094 0.003 0.000 1.084 95 V CA -0.107 62.195 62.300 0.004 0.000 0.963 95 V CB 2.394 34.275 31.823 0.096 0.000 1.025 95 V HN 0.934 nan 8.190 nan 0.000 0.432 96 T N 6.390 120.971 114.554 0.044 0.000 2.886 96 T HA 0.746 5.101 4.350 0.008 0.000 0.292 96 T C -1.067 173.718 174.700 0.143 0.000 1.012 96 T CA -0.137 61.958 62.100 -0.009 0.000 0.982 96 T CB 1.173 69.986 68.868 -0.092 0.000 1.018 96 T HN 0.699 nan 8.240 nan 0.000 0.451 97 F N -0.519 119.446 119.950 0.026 0.000 2.640 97 F HA 0.800 5.330 4.527 0.005 0.000 0.324 97 F C -0.884 174.941 175.800 0.042 0.000 1.077 97 F CA -1.439 56.589 58.000 0.046 0.000 0.965 97 F CB 0.818 39.868 39.000 0.084 0.000 1.351 97 F HN 0.193 nan 8.300 nan 0.000 0.487 98 D N 1.175 121.679 120.400 0.174 0.000 2.264 98 D HA 0.282 4.926 4.640 0.008 0.000 0.250 98 D C 1.150 177.506 176.300 0.094 0.000 1.113 98 D CA -0.316 53.717 54.000 0.056 0.000 0.871 98 D CB 2.260 43.099 40.800 0.064 0.000 1.167 98 D HN 0.455 nan 8.370 nan 0.000 0.447 99 V N 2.091 121.996 119.914 -0.015 0.000 2.490 99 V HA -0.226 3.898 4.120 0.008 0.000 0.250 99 V C 2.241 178.356 176.094 0.036 0.000 1.061 99 V CA 1.964 64.265 62.300 0.001 0.000 1.064 99 V CB -0.658 31.136 31.823 -0.048 0.000 0.670 99 V HN 0.639 nan 8.190 nan 0.000 0.461 100 S N -0.313 115.408 115.700 0.036 0.000 2.571 100 S HA -0.150 4.324 4.470 0.008 0.000 0.245 100 S C 1.641 176.275 174.600 0.056 0.000 0.976 100 S CA 0.870 59.094 58.200 0.040 0.000 0.954 100 S CB -0.379 62.842 63.200 0.035 0.000 0.756 100 S HN 0.578 nan 8.310 nan 0.000 0.535 101 K N 0.468 120.914 120.400 0.076 0.000 2.361 101 K HA 0.296 4.621 4.320 0.008 0.000 0.196 101 K C 0.450 177.061 176.600 0.018 0.000 1.039 101 K CA 0.143 56.474 56.287 0.073 0.000 1.001 101 K CB -0.085 32.483 32.500 0.113 0.000 0.795 101 K HN 0.471 nan 8.250 nan 0.000 0.495 102 L N 0.991 122.197 121.223 -0.029 0.000 2.360 102 L HA 0.316 4.661 4.340 0.008 0.000 0.271 102 L C -0.137 176.776 176.870 0.072 0.000 1.057 102 L CA -0.618 54.134 54.840 -0.146 0.000 0.803 102 L CB 0.956 42.845 42.059 -0.284 0.000 1.207 102 L HN -0.209 nan 8.230 nan 0.000 0.445 103 K N 0.687 121.235 120.400 0.247 0.000 2.435 103 K HA 0.287 4.612 4.320 0.008 0.000 0.251 103 K C -1.077 175.648 176.600 0.209 0.000 0.954 103 K CA -0.918 55.492 56.287 0.204 0.000 0.820 103 K CB 1.981 34.595 32.500 0.191 0.000 1.292 103 K HN 0.490 nan 8.250 nan 0.000 0.436 104 E N 0.734 121.006 120.200 0.120 0.000 2.392 104 E HA 0.115 4.470 4.350 0.008 0.000 0.264 104 E C 0.526 177.167 176.600 0.068 0.000 1.024 104 E CA 0.249 56.702 56.400 0.088 0.000 0.903 104 E CB 0.358 30.092 29.700 0.057 0.000 0.963 104 E HN 0.755 nan 8.360 nan 0.000 0.432 105 G N 1.679 110.507 108.800 0.047 0.000 2.198 105 G HA2 -0.304 3.660 3.960 0.008 0.000 0.260 105 G HA3 -0.304 3.660 3.960 0.008 0.000 0.260 105 G C -0.096 174.792 174.900 -0.021 0.000 1.025 105 G CA 0.801 45.909 45.100 0.012 0.000 0.769 105 G HN 0.682 nan 8.290 nan 0.000 0.507 106 E N -0.464 119.712 120.200 -0.040 0.000 2.312 106 E HA 0.656 5.011 4.350 0.008 0.000 0.267 106 E C -0.308 176.102 176.600 -0.316 0.000 0.894 106 E CA -0.769 55.502 56.400 -0.215 0.000 0.773 106 E CB 0.963 30.489 29.700 -0.290 0.000 1.241 106 E HN 0.106 nan 8.360 nan 0.000 0.432 107 Q N 2.118 121.666 119.800 -0.421 0.000 2.312 107 Q HA 0.361 4.705 4.340 0.008 0.000 0.263 107 Q C -1.110 174.580 176.000 -0.517 0.000 0.995 107 Q CA -0.558 55.061 55.803 -0.307 0.000 0.853 107 Q CB 1.572 30.222 28.738 -0.147 0.000 1.300 107 Q HN 0.547 nan 8.270 nan 0.000 0.448 108 Y N 1.025 121.344 120.300 0.033 0.000 2.393 108 Y HA 0.479 5.034 4.550 0.008 0.000 0.341 108 Y C 0.131 176.067 175.900 0.060 0.000 0.988 108 Y CA -0.831 57.294 58.100 0.043 0.000 1.078 108 Y CB 1.592 40.080 38.460 0.048 0.000 1.203 108 Y HN 0.355 nan 8.280 nan 0.000 0.453 109 M N 4.577 124.300 119.600 0.205 0.000 2.311 109 M HA 0.357 4.841 4.480 0.008 0.000 0.325 109 M C -0.835 175.579 176.300 0.191 0.000 1.061 109 M CA -1.096 54.295 55.300 0.151 0.000 0.957 109 M CB 1.183 33.848 32.600 0.110 0.000 1.646 109 M HN 0.652 nan 8.290 nan 0.000 0.434 110 F N 2.260 122.222 119.950 0.019 0.000 2.450 110 F HA 0.969 5.501 4.527 0.008 0.000 0.328 110 F C -0.907 174.878 175.800 -0.026 0.000 1.068 110 F CA -1.019 56.773 58.000 -0.348 0.000 1.007 110 F CB 1.028 39.743 39.000 -0.475 0.000 1.251 110 F HN 0.547 nan 8.300 nan 0.000 0.492 111 F N -0.497 119.377 119.950 -0.127 0.000 2.842 111 F HA 0.486 5.019 4.527 0.011 0.000 0.319 111 F C -1.620 174.343 175.800 0.271 0.000 1.159 111 F CA -2.008 56.051 58.000 0.098 0.000 0.902 111 F CB 0.137 39.117 39.000 -0.034 0.000 1.311 111 F HN 0.869 nan 8.300 nan 0.000 0.453 112 C N 1.393 121.026 119.300 0.556 0.000 2.358 112 C HA 0.857 5.321 4.460 0.008 0.000 0.342 112 C C 1.002 176.201 174.990 0.349 0.000 1.234 112 C CA 0.468 59.721 59.018 0.392 0.000 1.969 112 C CB 0.472 28.368 27.740 0.260 0.000 2.346 112 C HN 1.203 nan 8.230 nan 0.000 0.525 113 A N 3.880 126.840 122.820 0.233 0.000 2.430 113 A HA 0.632 4.957 4.320 0.008 0.000 0.243 113 A C 1.025 178.558 177.584 -0.084 0.000 1.254 113 A CA 0.561 52.710 52.037 0.188 0.000 0.914 113 A CB -0.482 18.669 19.000 0.252 0.000 0.998 113 A HN 1.444 nan 8.150 nan 0.000 0.515 114 A N 0.398 123.052 122.820 -0.277 0.000 2.466 114 A HA 0.530 4.855 4.320 0.008 0.000 0.238 114 A C 0.948 177.950 177.584 -0.970 0.000 1.074 114 A CA 0.208 51.689 52.037 -0.928 0.000 0.774 114 A CB -0.240 18.115 19.000 -1.076 0.000 1.015 114 A HN 1.580 nan 8.150 nan 0.000 0.498 115 A N 1.316 123.323 122.820 -1.354 0.000 2.563 115 A HA 0.467 4.792 4.320 0.008 0.000 0.256 115 A C 1.534 179.001 177.584 -0.195 0.000 1.056 115 A CA 1.096 52.772 52.037 -0.603 0.000 0.775 115 A CB -1.265 17.498 19.000 -0.395 0.000 0.973 115 A HN 2.716 nan 8.150 nan 0.000 0.516 116 A N 1.862 124.628 122.820 -0.089 0.000 3.153 116 A HA -0.259 4.066 4.320 0.008 0.000 0.265 116 A C 1.220 178.863 177.584 0.099 0.000 1.212 116 A CA 1.847 53.892 52.037 0.013 0.000 1.018 116 A CB -2.842 16.167 19.000 0.016 0.000 1.130 116 A HN 1.099 nan 8.150 nan 0.000 0.873 117 H N -1.324 117.688 119.070 -0.097 0.000 2.363 117 H HA 0.096 4.657 4.556 0.008 0.000 0.301 117 H C 2.625 177.919 175.328 -0.056 0.000 1.074 117 H CA 1.126 57.136 56.048 -0.064 0.000 1.354 117 H CB 0.072 29.813 29.762 -0.035 0.000 1.397 117 H HN 0.786 nan 8.280 nan 0.000 0.516 118 A N 1.265 124.141 122.820 0.093 0.000 1.929 118 A HA -0.019 4.305 4.320 0.008 0.000 0.216 118 A C 2.574 180.142 177.584 -0.026 0.000 1.176 118 A CA 1.096 53.157 52.037 0.041 0.000 0.628 118 A CB -0.637 18.370 19.000 0.011 0.000 0.816 118 A HN 0.424 nan 8.150 nan 0.000 0.444 119 A N 0.022 122.820 122.820 -0.037 0.000 1.940 119 A HA 0.157 4.481 4.320 0.008 0.000 0.219 119 A C 2.147 179.706 177.584 -0.041 0.000 1.176 119 A CA 1.783 53.791 52.037 -0.048 0.000 0.631 119 A CB -0.822 18.152 19.000 -0.044 0.000 0.814 119 A HN 1.142 nan 8.150 nan 0.000 0.446 120 A N -1.921 120.876 122.820 -0.039 0.000 2.310 120 A HA 0.499 4.824 4.320 0.008 0.000 0.230 120 A C 1.303 178.854 177.584 -0.055 0.000 1.294 120 A CA 1.020 53.025 52.037 -0.053 0.000 0.898 120 A CB -1.257 17.697 19.000 -0.078 0.000 0.917 120 A HN 2.103 nan 8.150 nan 0.000 0.491 121 A N -1.934 120.861 122.820 -0.041 0.000 3.028 121 A HA -0.168 4.157 4.320 0.008 0.000 0.248 121 A C 0.581 178.159 177.584 -0.011 0.000 1.316 121 A CA 0.963 52.983 52.037 -0.028 0.000 1.003 121 A CB -2.619 16.366 19.000 -0.024 0.000 1.148 121 A HN 0.511 nan 8.150 nan 0.000 0.828 122 M N 0.649 120.225 119.600 -0.040 0.000 3.042 122 M HA 0.258 4.742 4.480 0.008 0.000 0.283 122 M C 0.514 176.935 176.300 0.203 0.000 1.473 122 M CA 1.005 56.267 55.300 -0.062 0.000 1.583 122 M CB -0.441 31.959 32.600 -0.334 0.000 1.221 122 M HN 0.557 nan 8.290 nan 0.000 0.518 123 K N 0.946 121.474 120.400 0.213 0.000 2.711 123 K HA 0.814 5.139 4.320 0.008 0.000 0.294 123 K C -1.201 175.150 176.600 -0.414 0.000 1.037 123 K CA -0.878 55.383 56.287 -0.044 0.000 0.858 123 K CB 1.306 33.789 32.500 -0.028 0.000 1.521 123 K HN 0.463 nan 8.250 nan 0.000 0.386 124 G N -0.012 108.198 108.800 -0.984 0.000 2.489 124 G HA2 0.458 4.423 3.960 0.008 0.000 0.305 124 G HA3 0.458 4.423 3.960 0.008 0.000 0.305 124 G C -1.393 173.176 174.900 -0.552 0.000 1.311 124 G CA -0.193 44.420 45.100 -0.812 0.000 0.813 124 G HN 0.891 nan 8.290 nan 0.000 0.480 125 T N -1.649 112.883 114.554 -0.036 0.000 2.907 125 T HA 0.708 5.062 4.350 0.008 0.000 0.284 125 T C -0.425 174.504 174.700 0.381 0.000 1.004 125 T CA -0.562 61.623 62.100 0.141 0.000 1.063 125 T CB 1.848 70.780 68.868 0.106 0.000 0.992 125 T HN 0.796 nan 8.240 nan 0.000 0.483 126 L N 2.280 123.705 121.223 0.337 0.000 2.349 126 L HA 0.633 4.978 4.340 0.008 0.000 0.278 126 L C -0.841 176.155 176.870 0.211 0.000 0.996 126 L CA -0.290 54.730 54.840 0.299 0.000 0.825 126 L CB 1.856 44.112 42.059 0.328 0.000 1.243 126 L HN 0.930 nan 8.230 nan 0.000 0.412 127 T N 5.387 120.010 114.554 0.115 0.000 2.840 127 T HA 0.375 4.730 4.350 0.008 0.000 0.287 127 T C -0.187 174.523 174.700 0.016 0.000 0.991 127 T CA -0.460 61.695 62.100 0.091 0.000 0.964 127 T CB 1.467 70.383 68.868 0.080 0.000 0.954 127 T HN 0.413 nan 8.240 nan 0.000 0.438 128 L N 4.236 125.479 121.223 0.033 0.000 2.678 128 L HA 0.215 4.560 4.340 0.008 0.000 0.276 128 L C 0.631 177.506 176.870 0.008 0.000 1.142 128 L CA 0.618 55.457 54.840 -0.000 0.000 0.961 128 L CB -0.145 41.933 42.059 0.032 0.000 1.291 128 L HN 0.482 nan 8.230 nan 0.000 0.476 129 K N 0.000 120.393 120.400 -0.011 0.000 2.780 129 K HA 0.000 4.325 4.320 0.008 0.000 0.191 129 K CA 0.000 56.288 56.287 0.002 0.000 0.838 129 K CB 0.000 32.504 32.500 0.007 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543