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 3oqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGX XXXXFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FDTFPGHSAL EKGTLTLK 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.008 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N -0.594 119.612 120.200 0.010 0.000 2.383 2 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 2 E C -0.479 176.145 176.600 0.039 0.000 1.050 2 E CA -0.012 56.386 56.400 -0.004 0.000 0.896 2 E CB 0.926 30.618 29.700 -0.012 0.000 0.982 2 E HN 0.635 nan 8.360 nan 0.000 0.424 3 c N 2.079 120.662 118.600 -0.029 0.000 3.202 3 c HA 0.231 4.801 4.570 -0.000 0.000 0.237 3 c C -0.062 173.684 174.090 -0.573 0.000 2.183 3 c CA -0.521 55.804 56.329 -0.006 0.000 1.352 3 c CB -0.803 41.811 42.510 0.173 0.000 2.502 3 c HN 0.614 nan 8.230 nan 0.000 0.524 4 S N -0.320 115.045 115.700 -0.558 0.000 2.570 4 S HA 0.879 5.349 4.470 -0.000 0.000 0.286 4 S C -1.274 172.987 174.600 -0.565 0.000 1.099 4 S CA -0.586 57.159 58.200 -0.759 0.000 0.913 4 S CB 2.203 65.133 63.200 -0.449 0.000 1.085 4 S HN 0.361 nan 8.310 nan 0.000 0.480 5 V N 1.549 121.119 119.914 -0.573 0.000 2.760 5 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 5 V C -1.746 174.167 176.094 -0.302 0.000 1.077 5 V CA -0.657 61.464 62.300 -0.299 0.000 0.910 5 V CB 2.010 33.755 31.823 -0.131 0.000 1.008 5 V HN 1.071 nan 8.190 nan 0.000 0.424 6 D N 6.601 126.878 120.400 -0.206 0.000 2.232 6 D HA 0.503 5.143 4.640 -0.000 0.000 0.242 6 D C -0.550 175.657 176.300 -0.155 0.000 1.093 6 D CA 0.142 54.036 54.000 -0.178 0.000 0.845 6 D CB 2.069 42.797 40.800 -0.119 0.000 1.124 6 D HN 0.410 nan 8.370 nan 0.000 0.467 7 I N 1.958 122.427 120.570 -0.168 0.000 2.466 7 I HA 0.142 4.312 4.170 -0.000 0.000 0.289 7 I C -0.191 175.931 176.117 0.008 0.000 1.026 7 I CA -0.742 60.486 61.300 -0.120 0.000 1.078 7 I CB 2.328 40.160 38.000 -0.279 0.000 1.249 7 I HN 0.079 nan 8.210 nan 0.000 0.429 8 Q N 3.415 123.265 119.800 0.083 0.000 2.245 8 Q HA 0.748 5.088 4.340 -0.000 0.000 0.256 8 Q C -0.459 175.643 176.000 0.169 0.000 0.942 8 Q CA -0.354 55.504 55.803 0.091 0.000 0.896 8 Q CB 2.172 30.936 28.738 0.043 0.000 1.272 8 Q HN 0.830 nan 8.270 nan 0.000 0.442 16 N N -0.231 118.628 118.700 0.265 0.000 2.166 16 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 16 N C 0.186 175.787 175.510 0.152 0.000 1.019 16 N CA 1.546 54.685 53.050 0.149 0.000 0.856 16 N CB -0.153 38.387 38.487 0.088 0.000 0.993 16 N HN 0.400 nan 8.380 nan 0.000 0.426 17 T N 0.067 114.722 114.554 0.169 0.000 2.824 17 T HA 0.254 4.603 4.350 -0.000 0.000 0.280 17 T C 0.320 175.216 174.700 0.326 0.000 0.995 17 T CA -0.905 61.303 62.100 0.181 0.000 1.009 17 T CB 1.399 70.330 68.868 0.106 0.000 0.955 17 T HN 0.368 nan 8.240 nan 0.000 0.452 18 N N 0.558 119.427 118.700 0.282 0.000 2.236 18 N HA 0.322 5.062 4.740 -0.000 0.000 0.196 18 N C -0.106 175.565 175.510 0.269 0.000 1.114 18 N CA -0.503 52.700 53.050 0.255 0.000 0.859 18 N CB 0.771 39.346 38.487 0.147 0.000 0.982 18 N HN 0.671 nan 8.380 nan 0.000 0.493 19 A N 0.882 123.925 122.820 0.373 0.000 2.511 19 A HA 0.541 4.861 4.320 -0.000 0.000 0.292 19 A C -1.279 176.474 177.584 0.282 0.000 1.045 19 A CA -0.688 51.549 52.037 0.334 0.000 0.870 19 A CB 0.516 19.625 19.000 0.181 0.000 1.361 19 A HN 0.142 nan 8.150 nan 0.000 0.396 20 I N 2.122 122.885 120.570 0.322 0.000 2.493 20 I HA 0.640 4.809 4.170 -0.000 0.000 0.298 20 I C 0.454 176.637 176.117 0.111 0.000 0.998 20 I CA -0.543 60.853 61.300 0.160 0.000 1.137 20 I CB 2.502 40.565 38.000 0.103 0.000 1.310 20 I HN 0.707 nan 8.210 nan 0.000 0.445 21 T N 2.708 117.288 114.554 0.043 0.000 2.824 21 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 21 T C -0.591 174.036 174.700 -0.121 0.000 0.993 21 T CA -0.726 61.370 62.100 -0.007 0.000 0.967 21 T CB 1.499 70.382 68.868 0.024 0.000 0.960 21 T HN 0.197 nan 8.240 nan 0.000 0.441 22 V N 3.184 122.960 119.914 -0.230 0.000 2.481 22 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 22 V C 0.539 176.554 176.094 -0.132 0.000 1.042 22 V CA -0.861 61.204 62.300 -0.392 0.000 0.928 22 V CB 1.411 32.895 31.823 -0.565 0.000 0.986 22 V HN 0.974 nan 8.190 nan 0.000 0.462 23 D N 3.005 123.375 120.400 -0.049 0.000 2.383 23 D HA 0.038 4.678 4.640 -0.000 0.000 0.252 23 D C 1.002 177.298 176.300 -0.007 0.000 1.166 23 D CA -0.122 53.876 54.000 -0.004 0.000 0.879 23 D CB 1.323 42.138 40.800 0.025 0.000 1.164 23 D HN 0.628 nan 8.370 nan 0.000 0.462 24 K N 1.797 122.198 120.400 0.001 0.000 2.281 24 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 24 K C 1.623 178.231 176.600 0.012 0.000 1.046 24 K CA 1.628 57.920 56.287 0.009 0.000 0.938 24 K CB -0.016 32.494 32.500 0.017 0.000 0.737 24 K HN 0.295 nan 8.250 nan 0.000 0.458 25 S N -1.158 114.549 115.700 0.012 0.000 2.562 25 S HA 0.055 4.525 4.470 -0.000 0.000 0.221 25 S C 0.679 175.286 174.600 0.011 0.000 0.975 25 S CA -0.298 57.908 58.200 0.011 0.000 0.918 25 S CB -0.635 62.571 63.200 0.010 0.000 0.772 25 S HN 0.236 nan 8.310 nan 0.000 0.531 26 c N 2.945 121.554 118.600 0.015 0.000 2.536 26 c HA 0.466 5.036 4.570 -0.000 0.000 0.396 26 c C 1.660 175.755 174.090 0.008 0.000 1.279 26 c CA -0.662 55.676 56.329 0.016 0.000 2.148 26 c CB 0.932 43.469 42.510 0.045 0.000 2.584 26 c HN 0.441 nan 8.230 nan 0.000 0.579 27 K N 1.419 121.818 120.400 -0.001 0.000 2.137 27 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 27 K C 0.819 177.410 176.600 -0.014 0.000 1.052 27 K CA 1.008 57.294 56.287 -0.002 0.000 0.961 27 K CB -0.142 32.355 32.500 -0.005 0.000 0.741 27 K HN 0.898 nan 8.250 nan 0.000 0.452 28 Q N -1.465 118.308 119.800 -0.044 0.000 2.496 28 Q HA 0.629 4.969 4.340 -0.000 0.000 0.286 28 Q C -1.240 174.676 176.000 -0.139 0.000 1.103 28 Q CA -0.985 54.753 55.803 -0.109 0.000 0.813 28 Q CB 1.895 30.565 28.738 -0.114 0.000 1.444 28 Q HN -0.080 nan 8.270 nan 0.000 0.443 29 F N -0.031 119.569 119.950 -0.583 0.000 2.615 29 F HA 0.513 5.042 4.527 0.002 0.000 0.312 29 F C -1.600 173.785 175.800 -0.691 0.000 1.119 29 F CA -0.178 57.426 58.000 -0.660 0.000 0.979 29 F CB 2.633 41.141 39.000 -0.819 0.000 1.266 29 F HN 0.662 nan 8.300 nan 0.000 0.444 30 T N 4.942 118.866 114.554 -1.051 0.000 2.807 30 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 30 T C -1.174 173.017 174.700 -0.847 0.000 0.993 30 T CA -0.624 61.037 62.100 -0.731 0.000 0.970 30 T CB 1.717 70.271 68.868 -0.522 0.000 0.950 30 T HN 0.333 nan 8.240 nan 0.000 0.441 31 V N 4.747 124.286 119.914 -0.624 0.000 2.334 31 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 31 V C -0.211 175.590 176.094 -0.488 0.000 1.016 31 V CA -1.108 60.777 62.300 -0.692 0.000 0.832 31 V CB 0.852 31.961 31.823 -1.191 0.000 0.999 31 V HN 0.778 nan 8.190 nan 0.000 0.439 32 N N 5.054 123.522 118.700 -0.387 0.000 2.401 32 N HA 0.339 5.079 4.740 -0.000 0.000 0.255 32 N C -0.635 174.750 175.510 -0.207 0.000 1.110 32 N CA -0.289 52.611 53.050 -0.249 0.000 0.949 32 N CB 1.995 40.361 38.487 -0.201 0.000 1.110 32 N HN 0.512 nan 8.380 nan 0.000 0.490 33 L N 1.337 122.481 121.223 -0.131 0.000 2.322 33 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 33 L C -0.142 176.752 176.870 0.039 0.000 1.036 33 L CA -0.092 54.730 54.840 -0.030 0.000 0.807 33 L CB 1.567 43.660 42.059 0.056 0.000 1.226 33 L HN 0.289 nan 8.230 nan 0.000 0.433 34 S N 2.466 118.212 115.700 0.077 0.000 2.536 34 S HA 0.425 4.895 4.470 -0.000 0.000 0.287 34 S C -1.509 173.186 174.600 0.158 0.000 1.101 34 S CA -0.492 57.767 58.200 0.099 0.000 0.950 34 S CB 0.803 64.033 63.200 0.050 0.000 1.056 34 S HN 0.696 nan 8.310 nan 0.000 0.481 35 H N 3.834 122.962 119.070 0.097 0.000 2.488 35 H HA 0.371 4.929 4.556 0.004 0.000 0.322 35 H C -2.262 173.116 175.328 0.083 0.000 1.078 35 H CA -1.872 54.257 56.048 0.135 0.000 1.260 35 H CB 1.778 31.641 29.762 0.167 0.000 1.425 35 H HN 0.332 nan 8.280 nan 0.000 0.471 36 P HA 0.097 nan 4.420 nan 0.000 0.220 36 P C 0.890 178.214 177.300 0.039 0.000 1.154 36 P CA 0.541 63.616 63.100 -0.041 0.000 0.830 36 P CB 0.511 32.148 31.700 -0.105 0.000 0.803 37 G N -0.580 108.224 108.800 0.008 0.000 2.783 37 G HA2 0.065 4.025 3.960 -0.000 0.000 0.182 37 G HA3 0.065 4.025 3.960 -0.000 0.000 0.182 37 G C 0.489 175.529 174.900 0.234 0.000 1.516 37 G CA -0.070 45.107 45.100 0.129 0.000 1.079 37 G HN 0.113 nan 8.290 nan 0.000 0.573 38 N N -1.210 117.605 118.700 0.191 0.000 2.167 38 N HA 0.195 4.935 4.740 -0.000 0.000 0.234 38 N C -0.457 175.094 175.510 0.068 0.000 1.312 38 N CA -0.056 53.056 53.050 0.104 0.000 0.861 38 N CB 0.492 39.017 38.487 0.063 0.000 1.217 38 N HN 0.209 nan 8.380 nan 0.000 0.504 39 L N 1.773 123.055 121.223 0.098 0.000 2.331 39 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 39 L C -2.216 174.613 176.870 -0.068 0.000 1.022 39 L CA -1.922 52.934 54.840 0.026 0.000 0.812 39 L CB 1.543 43.629 42.059 0.045 0.000 1.257 39 L HN -0.110 nan 8.230 nan 0.000 0.435 40 P HA 0.001 nan 4.420 nan 0.000 0.267 40 P C 0.211 177.448 177.300 -0.104 0.000 1.205 40 P CA -0.379 62.675 63.100 -0.076 0.000 0.765 40 P CB 0.508 32.194 31.700 -0.022 0.000 0.828 41 K N 4.199 124.519 120.400 -0.132 0.000 2.277 41 K HA -0.334 3.986 4.320 -0.000 0.000 0.206 41 K C 1.152 177.744 176.600 -0.013 0.000 1.044 41 K CA 2.588 58.807 56.287 -0.113 0.000 0.932 41 K CB -0.517 31.957 32.500 -0.043 0.000 0.726 41 K HN 0.477 nan 8.250 nan 0.000 0.473 42 N N 0.122 118.855 118.700 0.055 0.000 2.416 42 N HA -0.110 4.630 4.740 -0.000 0.000 0.177 42 N C 1.604 177.265 175.510 0.252 0.000 1.036 42 N CA 0.840 53.999 53.050 0.182 0.000 0.901 42 N CB 0.600 39.155 38.487 0.114 0.000 0.976 42 N HN 0.192 nan 8.380 nan 0.000 0.444 43 V N -3.480 116.508 119.914 0.123 0.000 3.570 43 V HA 0.464 4.584 4.120 -0.000 0.000 0.257 43 V C 0.504 176.605 176.094 0.011 0.000 1.272 43 V CA 0.149 62.544 62.300 0.158 0.000 1.079 43 V CB 0.225 32.106 31.823 0.097 0.000 0.829 43 V HN 0.248 nan 8.190 nan 0.000 0.454 44 M N 2.188 121.627 119.600 -0.269 0.000 4.389 44 M HA 0.689 5.169 4.480 -0.000 0.000 0.505 44 M C -0.147 175.734 176.300 -0.698 0.000 2.125 44 M CA -0.254 54.755 55.300 -0.486 0.000 0.468 44 M CB 0.295 32.822 32.600 -0.123 0.000 1.449 44 M HN 0.340 nan 8.290 nan 0.000 0.568 45 G N 0.583 108.718 108.800 -1.108 0.000 2.451 45 G HA2 0.654 4.614 3.960 -0.000 0.000 0.303 45 G HA3 0.654 4.614 3.960 -0.000 0.000 0.303 45 G C -1.034 173.410 174.900 -0.761 0.000 1.166 45 G CA -0.288 44.406 45.100 -0.677 0.000 0.884 45 G HN 0.629 nan 8.290 nan 0.000 0.514 46 H N 0.110 119.217 119.070 0.062 0.000 2.747 46 H HA 0.397 4.952 4.556 -0.002 0.000 0.371 46 H C -0.369 175.102 175.328 0.238 0.000 1.161 46 H CA -0.747 55.399 56.048 0.165 0.000 1.167 46 H CB 2.462 32.346 29.762 0.203 0.000 1.732 46 H HN 0.670 nan 8.280 nan 0.000 0.544 47 N N 0.091 119.041 118.700 0.416 0.000 2.701 47 N HA 0.234 4.974 4.740 -0.000 0.000 0.290 47 N C -1.550 174.267 175.510 0.511 0.000 1.338 47 N CA -0.980 52.315 53.050 0.408 0.000 0.799 47 N CB 1.636 40.327 38.487 0.341 0.000 1.491 47 N HN 0.675 nan 8.380 nan 0.000 0.540 48 W N 0.835 122.291 121.300 0.260 0.000 2.499 48 W HA 0.653 5.312 4.660 -0.002 0.000 0.320 48 W C -1.840 174.730 176.519 0.085 0.000 1.010 48 W CA -0.560 56.921 57.345 0.226 0.000 1.267 48 W CB 1.003 30.543 29.460 0.134 0.000 1.316 48 W HN 0.370 nan 8.180 nan 0.000 0.431 49 V N 7.045 126.665 119.914 -0.490 0.000 2.667 49 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 49 V C -0.882 174.472 176.094 -1.233 0.000 1.048 49 V CA -1.135 60.714 62.300 -0.752 0.000 0.928 49 V CB 1.540 32.854 31.823 -0.849 0.000 1.004 49 V HN 0.399 nan 8.190 nan 0.000 0.444 50 L N 4.415 125.162 121.223 -0.793 0.000 2.343 50 L HA 0.821 5.161 4.340 -0.000 0.000 0.278 50 L C -0.044 176.695 176.870 -0.218 0.000 0.996 50 L CA 0.407 54.893 54.840 -0.591 0.000 0.831 50 L CB 1.547 43.270 42.059 -0.559 0.000 1.232 50 L HN 0.912 nan 8.230 nan 0.000 0.413 51 S N 1.396 117.125 115.700 0.048 0.000 2.697 51 S HA 0.787 5.257 4.470 -0.000 0.000 0.289 51 S C -0.236 174.521 174.600 0.262 0.000 1.149 51 S CA -0.164 58.148 58.200 0.187 0.000 0.850 51 S CB 1.250 64.625 63.200 0.292 0.000 1.151 51 S HN 0.792 nan 8.310 nan 0.000 0.491 52 T N -0.976 113.712 114.554 0.223 0.000 2.898 52 T HA 0.555 4.905 4.350 -0.000 0.000 0.301 52 T C 1.642 176.376 174.700 0.058 0.000 1.049 52 T CA -0.246 61.937 62.100 0.138 0.000 1.095 52 T CB 0.574 69.466 68.868 0.040 0.000 0.976 52 T HN 1.222 nan 8.240 nan 0.000 0.539 53 A N 2.463 125.276 122.820 -0.011 0.000 1.927 53 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 53 A C 2.702 180.250 177.584 -0.060 0.000 1.185 53 A CA 2.261 54.272 52.037 -0.043 0.000 0.639 53 A CB -1.627 17.334 19.000 -0.065 0.000 0.820 53 A HN 1.369 nan 8.150 nan 0.000 0.451 54 A N -0.419 122.369 122.820 -0.054 0.000 1.927 54 A HA -0.266 4.053 4.320 -0.000 0.000 0.220 54 A C 1.736 179.295 177.584 -0.042 0.000 1.185 54 A CA 2.139 54.148 52.037 -0.047 0.000 0.639 54 A CB -0.507 18.470 19.000 -0.039 0.000 0.820 54 A HN 0.537 nan 8.150 nan 0.000 0.451 55 D N -1.688 118.699 120.400 -0.021 0.000 2.366 55 D HA 0.050 4.690 4.640 -0.000 0.000 0.205 55 D C 1.748 178.015 176.300 -0.056 0.000 1.022 55 D CA 0.715 54.708 54.000 -0.011 0.000 0.868 55 D CB -0.113 40.711 40.800 0.039 0.000 0.953 55 D HN 0.576 nan 8.370 nan 0.000 0.514 56 M N 0.889 120.411 119.600 -0.130 0.000 2.226 56 M HA -0.362 4.118 4.480 -0.000 0.000 0.257 56 M C 2.140 178.165 176.300 -0.458 0.000 1.070 56 M CA 1.880 56.909 55.300 -0.453 0.000 1.087 56 M CB 0.008 32.238 32.600 -0.616 0.000 1.278 56 M HN -0.202 nan 8.290 nan 0.000 0.426 57 Q N 0.157 119.777 119.800 -0.301 0.000 2.135 57 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 57 Q C 1.924 177.842 176.000 -0.136 0.000 0.981 57 Q CA 2.248 57.920 55.803 -0.217 0.000 0.856 57 Q CB -1.098 27.550 28.738 -0.150 0.000 0.902 57 Q HN 0.749 nan 8.270 nan 0.000 0.425 58 G N -0.795 107.948 108.800 -0.094 0.000 2.421 58 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 58 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 58 G C 1.473 176.363 174.900 -0.016 0.000 1.171 58 G CA 1.067 46.141 45.100 -0.044 0.000 0.775 58 G HN 0.319 nan 8.290 nan 0.000 0.543 59 V N 0.398 120.318 119.914 0.009 0.000 2.343 59 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 59 V C 3.012 179.162 176.094 0.094 0.000 1.051 59 V CA 1.490 63.849 62.300 0.098 0.000 1.036 59 V CB -0.467 31.522 31.823 0.277 0.000 0.654 59 V HN 0.238 nan 8.190 nan 0.000 0.451 60 V N 0.346 120.263 119.914 0.006 0.000 2.261 60 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 60 V C 2.599 178.693 176.094 0.000 0.000 1.047 60 V CA 2.766 65.070 62.300 0.007 0.000 1.015 60 V CB -0.946 30.806 31.823 -0.119 0.000 0.642 60 V HN 0.693 nan 8.190 nan 0.000 0.446 61 T N -0.956 113.582 114.554 -0.027 0.000 2.812 61 T HA -0.152 4.198 4.350 -0.000 0.000 0.264 61 T C 1.575 176.274 174.700 -0.002 0.000 1.042 61 T CA 1.420 63.507 62.100 -0.022 0.000 1.140 61 T CB -0.319 68.530 68.868 -0.033 0.000 0.870 61 T HN 0.426 nan 8.240 nan 0.000 0.445 62 D N 1.076 121.480 120.400 0.006 0.000 2.224 62 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 62 D C 2.365 178.684 176.300 0.032 0.000 0.965 62 D CA 0.810 54.818 54.000 0.013 0.000 0.852 62 D CB -0.558 40.248 40.800 0.010 0.000 0.947 62 D HN 0.498 nan 8.370 nan 0.000 0.494 63 G N 0.751 109.583 108.800 0.053 0.000 2.403 63 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 63 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 63 G C 1.546 176.534 174.900 0.146 0.000 1.154 63 G CA 0.269 45.426 45.100 0.094 0.000 0.784 63 G HN 0.174 nan 8.290 nan 0.000 0.538 64 M N 0.829 120.480 119.600 0.084 0.000 2.086 64 M HA 0.024 4.504 4.480 -0.000 0.000 0.261 64 M C 2.829 179.189 176.300 0.100 0.000 1.067 64 M CA 1.650 56.993 55.300 0.072 0.000 1.116 64 M CB -0.123 32.458 32.600 -0.031 0.000 1.348 64 M HN 0.286 nan 8.290 nan 0.000 0.407 65 A N -0.004 122.842 122.820 0.045 0.000 1.978 65 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 65 A C 1.233 178.824 177.584 0.012 0.000 1.170 65 A CA 1.485 53.535 52.037 0.021 0.000 0.636 65 A CB -0.764 18.240 19.000 0.006 0.000 0.810 65 A HN 0.564 nan 8.150 nan 0.000 0.448 66 S N -0.538 115.169 115.700 0.012 0.000 2.601 66 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 66 S C 0.753 175.282 174.600 -0.118 0.000 1.305 66 S CA -0.417 57.760 58.200 -0.038 0.000 1.022 66 S CB 1.268 64.448 63.200 -0.033 0.000 0.940 66 S HN 0.630 nan 8.310 nan 0.000 0.525 67 G N 0.088 108.767 108.800 -0.202 0.000 2.588 67 G HA2 0.338 4.298 3.960 -0.000 0.000 0.278 67 G HA3 0.338 4.298 3.960 -0.000 0.000 0.278 67 G C 0.845 175.223 174.900 -0.870 0.000 1.307 67 G CA -0.619 44.266 45.100 -0.358 0.000 1.016 67 G HN 0.614 nan 8.290 nan 0.000 0.503 68 L N 0.031 120.697 121.223 -0.928 0.000 2.043 68 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 68 L C 2.334 178.969 176.870 -0.392 0.000 1.075 68 L CA 2.906 57.264 54.840 -0.803 0.000 0.752 68 L CB -0.574 41.346 42.059 -0.232 0.000 0.891 68 L HN 0.705 nan 8.230 nan 0.000 0.432 69 D N -1.279 118.966 120.400 -0.259 0.000 2.371 69 D HA -0.180 4.459 4.640 -0.000 0.000 0.221 69 D C 1.061 177.289 176.300 -0.118 0.000 0.986 69 D CA 0.744 54.662 54.000 -0.137 0.000 0.899 69 D CB -0.136 40.609 40.800 -0.091 0.000 0.902 69 D HN 0.414 nan 8.370 nan 0.000 0.530 70 K N 0.326 120.623 120.400 -0.172 0.000 2.414 70 K HA 0.054 4.373 4.320 -0.000 0.000 0.204 70 K C -0.303 176.247 176.600 -0.084 0.000 1.026 70 K CA -0.261 55.963 56.287 -0.105 0.000 1.108 70 K CB 0.719 33.163 32.500 -0.094 0.000 0.855 70 K HN -0.126 nan 8.250 nan 0.000 0.517 71 D N 0.323 120.657 120.400 -0.110 0.000 2.911 71 D HA -0.215 4.425 4.640 -0.000 0.000 0.227 71 D C -0.841 175.523 176.300 0.107 0.000 1.164 71 D CA 0.737 54.748 54.000 0.018 0.000 0.782 71 D CB -1.491 39.370 40.800 0.101 0.000 1.094 71 D HN 0.310 nan 8.370 nan 0.000 0.425 72 Y N -2.939 117.368 120.300 0.012 0.000 3.689 72 Y HA -0.272 4.277 4.550 -0.001 0.000 0.221 72 Y C 0.220 176.114 175.900 -0.010 0.000 1.247 72 Y CA 0.619 58.711 58.100 -0.013 0.000 1.671 72 Y CB -1.536 36.916 38.460 -0.014 0.000 1.521 72 Y HN 0.316 nan 8.280 nan 0.000 0.632 73 L N 0.284 121.539 121.223 0.054 0.000 2.438 73 L HA 0.326 4.666 4.340 -0.000 0.000 0.270 73 L C 0.255 177.116 176.870 -0.015 0.000 0.972 73 L CA -1.089 53.752 54.840 0.001 0.000 0.831 73 L CB 2.017 44.010 42.059 -0.111 0.000 1.273 73 L HN 0.044 nan 8.230 nan 0.000 0.405 74 K N 4.293 124.693 120.400 -0.001 0.000 2.484 74 K HA 0.124 4.444 4.320 -0.000 0.000 0.280 74 K C -2.277 174.316 176.600 -0.012 0.000 1.013 74 K CA -0.971 55.313 56.287 -0.005 0.000 1.029 74 K CB 0.638 33.140 32.500 0.004 0.000 0.902 74 K HN 0.168 nan 8.250 nan 0.000 0.481 75 P HA -0.013 nan 4.420 nan 0.000 0.268 75 P C -1.106 176.198 177.300 0.006 0.000 1.204 75 P CA 0.387 63.486 63.100 -0.002 0.000 0.768 75 P CB 0.430 32.129 31.700 -0.002 0.000 0.842 76 D N -0.493 119.916 120.400 0.014 0.000 2.945 76 D HA -0.176 4.464 4.640 -0.000 0.000 0.225 76 D C -0.083 176.228 176.300 0.018 0.000 1.158 76 D CA 0.971 54.983 54.000 0.020 0.000 0.805 76 D CB -1.287 39.523 40.800 0.018 0.000 1.098 76 D HN 0.448 nan 8.370 nan 0.000 0.426 77 D N 0.802 121.209 120.400 0.012 0.000 2.349 77 D HA 0.068 4.708 4.640 -0.000 0.000 0.266 77 D C 1.192 177.507 176.300 0.024 0.000 1.293 77 D CA 0.486 54.495 54.000 0.014 0.000 0.926 77 D CB 0.589 41.392 40.800 0.005 0.000 1.090 77 D HN 0.133 nan 8.370 nan 0.000 0.502 78 S N 3.889 119.605 115.700 0.026 0.000 2.603 78 S HA -0.068 4.402 4.470 -0.000 0.000 0.220 78 S C 1.376 175.996 174.600 0.034 0.000 0.967 78 S CA -0.186 58.032 58.200 0.030 0.000 0.920 78 S CB 0.019 63.235 63.200 0.027 0.000 0.773 78 S HN 0.582 nan 8.310 nan 0.000 0.529 79 R N 0.828 121.350 120.500 0.037 0.000 2.393 79 R HA 0.269 4.609 4.340 -0.000 0.000 0.244 79 R C -0.632 175.701 176.300 0.055 0.000 0.920 79 R CA -0.102 56.026 56.100 0.047 0.000 1.076 79 R CB -0.347 29.981 30.300 0.047 0.000 1.119 79 R HN 0.340 nan 8.270 nan 0.000 0.524 80 V N 2.755 122.694 119.914 0.041 0.000 2.353 80 V HA 0.172 4.292 4.120 -0.000 0.000 0.264 80 V C 1.639 177.742 176.094 0.016 0.000 1.049 80 V CA -0.355 61.959 62.300 0.025 0.000 0.896 80 V CB 1.133 32.959 31.823 0.005 0.000 1.025 80 V HN 0.182 nan 8.190 nan 0.000 0.475 81 I N 3.487 124.033 120.570 -0.040 0.000 2.353 81 I HA 0.133 4.303 4.170 -0.000 0.000 0.248 81 I C 1.120 177.170 176.117 -0.112 0.000 1.119 81 I CA 1.292 62.530 61.300 -0.104 0.000 1.417 81 I CB 0.100 37.963 38.000 -0.227 0.000 1.078 81 I HN 0.711 nan 8.210 nan 0.000 0.421 82 A N -0.305 122.468 122.820 -0.078 0.000 2.608 82 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 82 A C -1.352 176.379 177.584 0.246 0.000 1.066 82 A CA -0.470 51.608 52.037 0.069 0.000 0.676 82 A CB 1.010 20.007 19.000 -0.005 0.000 1.277 82 A HN 0.478 nan 8.150 nan 0.000 0.413 83 H N -1.763 117.427 119.070 0.200 0.000 3.024 83 H HA 0.710 5.267 4.556 0.001 0.000 0.324 83 H C -0.425 175.061 175.328 0.263 0.000 1.347 83 H CA -0.172 56.029 56.048 0.254 0.000 1.182 83 H CB 0.736 30.553 29.762 0.092 0.000 1.889 83 H HN 0.949 nan 8.280 nan 0.000 0.528 84 T N -0.407 114.335 114.554 0.313 0.000 2.899 84 T HA 0.353 4.702 4.350 -0.000 0.000 0.284 84 T C 0.182 175.039 174.700 0.261 0.000 1.004 84 T CA -1.154 61.054 62.100 0.180 0.000 1.043 84 T CB 0.984 69.994 68.868 0.235 0.000 1.013 84 T HN 0.677 nan 8.240 nan 0.000 0.518 85 K N 0.435 120.930 120.400 0.160 0.000 2.457 85 K HA 0.103 4.423 4.320 -0.000 0.000 0.269 85 K C 0.114 176.853 176.600 0.231 0.000 0.969 85 K CA -0.501 55.903 56.287 0.194 0.000 0.921 85 K CB 0.069 32.639 32.500 0.116 0.000 0.940 85 K HN 0.502 nan 8.250 nan 0.000 0.517 86 L N 3.249 124.604 121.223 0.219 0.000 2.416 86 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 86 L C -0.374 176.588 176.870 0.154 0.000 1.161 86 L CA 0.387 55.359 54.840 0.220 0.000 0.845 86 L CB 0.177 42.386 42.059 0.249 0.000 1.119 86 L HN 0.480 nan 8.230 nan 0.000 0.464 87 I N 1.502 122.160 120.570 0.147 0.000 2.828 87 I HA 0.949 5.119 4.170 -0.000 0.000 0.302 87 I C 0.013 176.117 176.117 -0.021 0.000 1.101 87 I CA -0.602 60.747 61.300 0.082 0.000 1.031 87 I CB 1.965 40.041 38.000 0.128 0.000 1.231 87 I HN 0.609 nan 8.210 nan 0.000 0.427 88 G N 1.180 109.865 108.800 -0.190 0.000 3.209 88 G HA2 0.430 4.390 3.960 -0.000 0.000 0.236 88 G HA3 0.430 4.390 3.960 -0.000 0.000 0.236 88 G C -0.728 173.587 174.900 -0.974 0.000 1.329 88 G CA -0.645 44.115 45.100 -0.567 0.000 1.015 88 G HN 0.850 nan 8.290 nan 0.000 0.571 89 S N -0.577 114.515 115.700 -1.013 0.000 2.811 89 S HA 0.351 4.821 4.470 -0.000 0.000 0.325 89 S C 1.603 176.118 174.600 -0.141 0.000 1.224 89 S CA 1.302 59.246 58.200 -0.426 0.000 1.125 89 S CB -0.664 62.465 63.200 -0.119 0.000 0.867 89 S HN 2.489 nan 8.310 nan 0.000 0.512 90 G N 3.418 112.223 108.800 0.008 0.000 2.179 90 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 90 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 90 G C -0.190 174.715 174.900 0.009 0.000 0.977 90 G CA 0.403 45.519 45.100 0.026 0.000 0.641 90 G HN 0.750 nan 8.290 nan 0.000 0.533 91 E N 0.870 121.060 120.200 -0.015 0.000 2.301 91 E HA 0.508 4.857 4.350 -0.000 0.000 0.275 91 E C 0.446 177.078 176.600 0.055 0.000 1.030 91 E CA -0.331 56.072 56.400 0.005 0.000 0.852 91 E CB 0.843 30.531 29.700 -0.020 0.000 1.060 91 E HN 0.551 nan 8.360 nan 0.000 0.401 92 K N 1.759 122.185 120.400 0.043 0.000 2.385 92 K HA 0.606 4.926 4.320 -0.000 0.000 0.248 92 K C -1.260 175.361 176.600 0.034 0.000 0.955 92 K CA -0.787 55.529 56.287 0.049 0.000 0.816 92 K CB 2.242 34.756 32.500 0.024 0.000 1.250 92 K HN 0.336 nan 8.250 nan 0.000 0.434 93 D N -0.142 120.278 120.400 0.033 0.000 2.583 93 D HA 0.395 5.034 4.640 -0.000 0.000 0.248 93 D C -1.915 174.364 176.300 -0.036 0.000 1.209 93 D CA -0.212 53.795 54.000 0.011 0.000 0.848 93 D CB 2.325 43.153 40.800 0.046 0.000 1.431 93 D HN 0.661 nan 8.370 nan 0.000 0.436 94 S N 0.923 116.586 115.700 -0.061 0.000 2.614 94 S HA 0.568 5.038 4.470 -0.000 0.000 0.275 94 S C -1.691 172.843 174.600 -0.110 0.000 1.161 94 S CA -0.791 57.336 58.200 -0.122 0.000 0.969 94 S CB 1.184 64.301 63.200 -0.139 0.000 1.059 94 S HN 0.471 nan 8.310 nan 0.000 0.482 95 V N 3.490 123.324 119.914 -0.133 0.000 2.513 95 V HA 0.821 4.941 4.120 -0.000 0.000 0.299 95 V C -0.747 175.304 176.094 -0.072 0.000 1.035 95 V CA 0.102 62.367 62.300 -0.058 0.000 0.889 95 V CB 1.839 33.689 31.823 0.046 0.000 0.988 95 V HN 1.071 nan 8.190 nan 0.000 0.440 96 T N 8.425 122.956 114.554 -0.038 0.000 2.809 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.284 96 T C -0.760 173.964 174.700 0.040 0.000 0.992 96 T CA -0.081 61.959 62.100 -0.100 0.000 0.957 96 T CB 0.721 69.508 68.868 -0.135 0.000 0.942 96 T HN 0.685 nan 8.240 nan 0.000 0.439 97 F N -0.075 119.887 119.950 0.021 0.000 2.579 97 F HA 0.764 5.289 4.527 -0.004 0.000 0.324 97 F C -0.313 175.514 175.800 0.046 0.000 1.058 97 F CA -1.529 56.498 58.000 0.044 0.000 0.944 97 F CB 0.680 39.725 39.000 0.075 0.000 1.245 97 F HN 0.174 nan 8.300 nan 0.000 0.477 98 D N 1.460 122.032 120.400 0.287 0.000 2.383 98 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 98 D C 1.076 177.535 176.300 0.264 0.000 1.166 98 D CA 0.063 54.168 54.000 0.175 0.000 0.879 98 D CB 1.978 42.858 40.800 0.134 0.000 1.164 98 D HN 0.495 nan 8.370 nan 0.000 0.462 99 V N 2.490 122.482 119.914 0.131 0.000 3.141 99 V HA -0.174 3.946 4.120 -0.000 0.000 0.265 99 V C 2.262 178.425 176.094 0.114 0.000 1.126 99 V CA 1.710 64.094 62.300 0.140 0.000 1.141 99 V CB -0.355 31.494 31.823 0.044 0.000 0.743 99 V HN 0.621 nan 8.190 nan 0.000 0.492 100 S N 0.169 115.927 115.700 0.097 0.000 2.447 100 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 100 S C 1.771 176.418 174.600 0.079 0.000 1.006 100 S CA 0.781 59.026 58.200 0.075 0.000 0.957 100 S CB -0.356 62.880 63.200 0.060 0.000 0.773 100 S HN 0.656 nan 8.310 nan 0.000 0.507 101 K N 0.024 120.481 120.400 0.095 0.000 2.362 101 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 101 K C -0.320 176.295 176.600 0.026 0.000 1.046 101 K CA 0.260 56.582 56.287 0.059 0.000 0.952 101 K CB -0.334 32.191 32.500 0.042 0.000 0.753 101 K HN 0.324 nan 8.250 nan 0.000 0.466 102 L N 1.585 122.826 121.223 0.030 0.000 2.289 102 L HA 0.180 4.519 4.340 -0.000 0.000 0.285 102 L C -0.595 176.356 176.870 0.136 0.000 1.049 102 L CA -0.123 54.710 54.840 -0.010 0.000 0.804 102 L CB 1.404 43.419 42.059 -0.073 0.000 1.195 102 L HN -0.199 nan 8.230 nan 0.000 0.428 103 K N 2.796 123.376 120.400 0.300 0.000 2.293 103 K HA 0.327 4.647 4.320 -0.000 0.000 0.267 103 K C -0.402 176.320 176.600 0.203 0.000 1.010 103 K CA -0.447 55.966 56.287 0.210 0.000 0.875 103 K CB 1.145 33.739 32.500 0.157 0.000 1.106 103 K HN 0.408 nan 8.250 nan 0.000 0.450 104 E N 1.157 121.433 120.200 0.127 0.000 2.465 104 E HA 0.027 4.377 4.350 -0.000 0.000 0.260 104 E C 0.590 177.225 176.600 0.059 0.000 0.980 104 E CA 1.031 57.488 56.400 0.095 0.000 0.927 104 E CB 0.240 29.977 29.700 0.061 0.000 0.934 104 E HN 0.820 nan 8.360 nan 0.000 0.459 105 G N 3.583 112.408 108.800 0.041 0.000 2.143 105 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.249 105 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.249 105 G C 0.075 174.942 174.900 -0.055 0.000 0.981 105 G CA 0.488 45.587 45.100 -0.002 0.000 0.665 105 G HN 0.553 nan 8.290 nan 0.000 0.528 106 E N -0.262 119.873 120.200 -0.109 0.000 2.191 106 E HA 0.658 5.008 4.350 -0.000 0.000 0.274 106 E C 0.001 176.284 176.600 -0.528 0.000 0.948 106 E CA -0.774 55.436 56.400 -0.317 0.000 0.802 106 E CB 0.864 30.327 29.700 -0.396 0.000 1.137 106 E HN 0.170 nan 8.360 nan 0.000 0.397 107 Q N 2.687 122.208 119.800 -0.466 0.000 2.303 107 Q HA 0.290 4.630 4.340 -0.000 0.000 0.257 107 Q C -1.821 173.934 176.000 -0.408 0.000 0.941 107 Q CA -0.216 55.381 55.803 -0.343 0.000 0.931 107 Q CB 0.452 29.098 28.738 -0.154 0.000 1.215 107 Q HN 0.455 nan 8.270 nan 0.000 0.437 108 Y N 2.490 122.808 120.300 0.030 0.000 2.457 108 Y HA 0.585 5.136 4.550 0.002 0.000 0.333 108 Y C 0.033 175.965 175.900 0.053 0.000 1.119 108 Y CA -0.900 57.224 58.100 0.040 0.000 1.143 108 Y CB 1.399 39.887 38.460 0.046 0.000 1.230 108 Y HN 0.415 nan 8.280 nan 0.000 0.469 109 M N 3.470 123.213 119.600 0.237 0.000 2.465 109 M HA 0.376 4.856 4.480 -0.000 0.000 0.316 109 M C -1.111 175.309 176.300 0.199 0.000 1.121 109 M CA -0.850 54.548 55.300 0.165 0.000 0.934 109 M CB 1.714 34.389 32.600 0.124 0.000 1.692 109 M HN 0.652 nan 8.290 nan 0.000 0.444 110 F N 1.796 121.760 119.950 0.024 0.000 2.458 110 F HA 0.955 5.483 4.527 0.001 0.000 0.330 110 F C -1.034 174.776 175.800 0.018 0.000 1.082 110 F CA -1.105 56.676 58.000 -0.364 0.000 0.995 110 F CB 1.057 39.622 39.000 -0.725 0.000 1.170 110 F HN 0.526 nan 8.300 nan 0.000 0.478 111 F N -0.706 119.221 119.950 -0.039 0.000 2.773 111 F HA 0.488 5.018 4.527 0.004 0.000 0.314 111 F C -2.021 173.911 175.800 0.220 0.000 1.160 111 F CA -1.329 56.747 58.000 0.125 0.000 0.920 111 F CB 1.035 40.036 39.000 0.002 0.000 1.323 111 F HN 0.517 nan 8.300 nan 0.000 0.457 112 D N 0.631 121.290 120.400 0.432 0.000 2.256 112 D HA 0.315 4.955 4.640 -0.000 0.000 0.240 112 D C 0.365 176.866 176.300 0.335 0.000 1.062 112 D CA -0.148 54.057 54.000 0.343 0.000 0.832 112 D CB 1.994 42.967 40.800 0.288 0.000 1.135 112 D HN 0.794 nan 8.370 nan 0.000 0.484 113 T N 1.345 116.064 114.554 0.275 0.000 3.186 113 T HA 0.186 4.536 4.350 -0.000 0.000 0.257 113 T C 0.624 175.340 174.700 0.028 0.000 1.029 113 T CA -0.654 61.571 62.100 0.208 0.000 0.916 113 T CB -0.800 68.210 68.868 0.237 0.000 1.041 113 T HN 0.239 nan 8.240 nan 0.000 0.562 114 F N 3.507 123.333 119.950 -0.207 0.000 2.467 114 F HA 0.407 4.933 4.527 -0.002 0.000 0.362 114 F C -2.370 173.036 175.800 -0.657 0.000 1.090 114 F CA -2.730 54.875 58.000 -0.659 0.000 1.202 114 F CB 0.691 39.255 39.000 -0.726 0.000 1.113 114 F HN -0.025 nan 8.300 nan 0.000 0.541 115 P HA 0.092 nan 4.420 nan 0.000 0.256 115 P C 0.474 177.643 177.300 -0.219 0.000 1.173 115 P CA 1.729 64.452 63.100 -0.628 0.000 0.768 115 P CB 0.126 31.406 31.700 -0.699 0.000 0.758 116 G N 2.767 111.542 108.800 -0.042 0.000 2.308 116 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.221 116 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.221 116 G C 1.141 176.168 174.900 0.210 0.000 1.032 116 G CA -0.019 45.138 45.100 0.096 0.000 0.623 116 G HN 0.638 nan 8.290 nan 0.000 0.506 117 H N 0.694 119.809 119.070 0.076 0.000 2.518 117 H HA 0.013 4.569 4.556 -0.000 0.000 0.289 117 H C 2.767 178.114 175.328 0.031 0.000 1.051 117 H CA 1.184 57.276 56.048 0.074 0.000 1.280 117 H CB 0.202 30.056 29.762 0.154 0.000 1.380 117 H HN 0.488 nan 8.280 nan 0.000 0.566 118 S N 0.737 116.534 115.700 0.162 0.000 2.423 118 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 118 S C 2.336 176.956 174.600 0.034 0.000 1.014 118 S CA 0.687 58.949 58.200 0.103 0.000 0.965 118 S CB -0.099 63.129 63.200 0.047 0.000 0.785 118 S HN 0.490 nan 8.310 nan 0.000 0.495 119 A N 0.096 122.927 122.820 0.019 0.000 2.067 119 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 119 A C 1.959 179.536 177.584 -0.013 0.000 1.158 119 A CA 1.240 53.273 52.037 -0.007 0.000 0.661 119 A CB -0.301 18.695 19.000 -0.007 0.000 0.801 119 A HN 0.579 nan 8.150 nan 0.000 0.452 120 L N -1.865 119.345 121.223 -0.021 0.000 2.730 120 L HA 0.303 4.643 4.340 -0.000 0.000 0.236 120 L C 0.194 177.028 176.870 -0.059 0.000 1.061 120 L CA 0.355 55.169 54.840 -0.042 0.000 0.898 120 L CB 0.467 42.480 42.059 -0.076 0.000 1.270 120 L HN 0.208 nan 8.230 nan 0.000 0.500 121 E N 2.438 122.570 120.200 -0.113 0.000 2.026 121 E HA 0.240 4.590 4.350 -0.000 0.000 0.253 121 E C -0.918 175.762 176.600 0.132 0.000 1.056 121 E CA -0.137 56.088 56.400 -0.292 0.000 0.927 121 E CB 0.232 29.518 29.700 -0.690 0.000 1.172 121 E HN 0.293 nan 8.360 nan 0.000 0.445 122 K N -0.148 120.411 120.400 0.266 0.000 2.542 122 K HA 0.767 5.087 4.320 -0.000 0.000 0.259 122 K C -0.466 176.003 176.600 -0.218 0.000 0.932 122 K CA -1.150 55.181 56.287 0.074 0.000 0.820 122 K CB 2.201 34.704 32.500 0.006 0.000 1.345 122 K HN 0.260 nan 8.250 nan 0.000 0.432 123 G N 0.157 108.488 108.800 -0.780 0.000 2.606 123 G HA2 0.514 4.474 3.960 -0.000 0.000 0.300 123 G HA3 0.514 4.474 3.960 -0.000 0.000 0.300 123 G C -1.655 172.796 174.900 -0.747 0.000 1.360 123 G CA -0.576 43.870 45.100 -1.090 0.000 0.783 123 G HN 0.481 nan 8.290 nan 0.000 0.484 124 T N -0.187 114.218 114.554 -0.247 0.000 2.856 124 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 124 T C -1.068 173.856 174.700 0.373 0.000 1.008 124 T CA -0.361 61.781 62.100 0.070 0.000 0.997 124 T CB 1.084 69.989 68.868 0.062 0.000 0.992 124 T HN 0.669 nan 8.240 nan 0.000 0.454 125 L N 4.343 125.788 121.223 0.370 0.000 2.386 125 L HA 0.894 5.234 4.340 -0.000 0.000 0.271 125 L C -0.646 176.397 176.870 0.289 0.000 0.993 125 L CA -0.341 54.709 54.840 0.349 0.000 0.819 125 L CB 2.205 44.488 42.059 0.372 0.000 1.294 125 L HN 0.794 nan 8.230 nan 0.000 0.414 126 T N 2.100 116.770 114.554 0.193 0.000 2.952 126 T HA 0.422 4.772 4.350 -0.000 0.000 0.305 126 T C -0.906 173.858 174.700 0.108 0.000 1.064 126 T CA -0.691 61.527 62.100 0.197 0.000 1.008 126 T CB 1.439 70.384 68.868 0.129 0.000 1.078 126 T HN 0.529 nan 8.240 nan 0.000 0.459 127 L N 3.152 124.462 121.223 0.145 0.000 2.433 127 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 127 L C -0.014 176.891 176.870 0.058 0.000 1.128 127 L CA 0.931 55.812 54.840 0.069 0.000 0.875 127 L CB -0.624 41.495 42.059 0.100 0.000 1.171 127 L HN 0.821 nan 8.230 nan 0.000 0.463 128 K N 0.000 120.416 120.400 0.026 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.302 56.287 0.026 0.000 0.838 128 K CB 0.000 32.518 32.500 0.030 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543