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 2ft6_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC TPHPMKGTLT LK 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.722 174.090 -0.613 0.000 1.270 3 c CA 0.000 56.266 56.329 -0.105 0.000 1.963 3 c CB 0.000 42.469 42.510 -0.068 0.000 2.134 4 S N -0.683 114.642 115.700 -0.624 0.000 2.625 4 S HA 0.900 5.370 4.470 0.000 0.000 0.271 4 S C -1.526 172.755 174.600 -0.531 0.000 1.161 4 S CA -0.640 57.032 58.200 -0.880 0.000 0.820 4 S CB 2.201 65.094 63.200 -0.512 0.000 1.137 4 S HN 0.826 nan 8.310 nan 0.000 0.470 5 V N 0.631 120.255 119.914 -0.483 0.000 3.012 5 V HA 0.573 4.693 4.120 0.000 0.000 0.307 5 V C -2.053 173.886 176.094 -0.258 0.000 1.166 5 V CA -0.651 61.514 62.300 -0.226 0.000 0.974 5 V CB 2.245 34.032 31.823 -0.061 0.000 1.040 5 V HN 1.057 nan 8.190 nan 0.000 0.428 6 D N 5.622 125.917 120.400 -0.175 0.000 2.233 6 D HA 0.563 5.203 4.640 0.000 0.000 0.240 6 D C -0.598 175.621 176.300 -0.134 0.000 1.074 6 D CA -0.004 53.904 54.000 -0.154 0.000 0.838 6 D CB 1.774 42.517 40.800 -0.095 0.000 1.124 6 D HN 0.317 nan 8.370 nan 0.000 0.475 7 I N 1.612 122.091 120.570 -0.151 0.000 2.608 7 I HA 0.251 4.421 4.170 0.000 0.000 0.295 7 I C -0.045 176.085 176.117 0.021 0.000 1.049 7 I CA -0.667 60.569 61.300 -0.106 0.000 1.063 7 I CB 1.970 39.800 38.000 -0.283 0.000 1.248 7 I HN 0.144 nan 8.210 nan 0.000 0.424 8 Q N 2.848 122.713 119.800 0.110 0.000 2.342 8 Q HA 0.720 5.060 4.340 0.000 0.000 0.267 8 Q C -0.146 175.985 176.000 0.217 0.000 1.038 8 Q CA -0.785 55.106 55.803 0.147 0.000 0.832 8 Q CB 3.059 31.858 28.738 0.102 0.000 1.323 8 Q HN 0.846 nan 8.270 nan 0.000 0.448 9 G N 1.572 110.429 108.800 0.095 0.000 2.530 9 G HA2 0.480 4.441 3.960 0.000 0.000 0.316 9 G HA3 0.480 4.441 3.960 0.000 0.000 0.316 9 G C -0.899 173.834 174.900 -0.278 0.000 1.298 9 G CA -0.457 44.487 45.100 -0.259 0.000 0.948 9 G HN 0.634 nan 8.290 nan 0.000 0.486 10 N N 0.132 118.704 118.700 -0.214 0.000 2.813 10 N HA 0.313 5.054 4.740 0.000 0.000 0.320 10 N C 0.007 175.553 175.510 0.060 0.000 1.315 10 N CA -0.936 52.094 53.050 -0.033 0.000 0.871 10 N CB 0.958 39.458 38.487 0.022 0.000 1.241 10 N HN 0.148 nan 8.380 nan 0.000 0.602 11 D N -1.143 119.335 120.400 0.130 0.000 2.363 11 D HA -0.017 4.623 4.640 0.000 0.000 0.220 11 D C 0.203 176.519 176.300 0.027 0.000 0.994 11 D CA 0.920 54.996 54.000 0.126 0.000 0.890 11 D CB -0.006 40.864 40.800 0.116 0.000 0.906 11 D HN 0.487 nan 8.370 nan 0.000 0.530 12 Q N -0.622 119.175 119.800 -0.006 0.000 2.204 12 Q HA 0.313 4.653 4.340 0.000 0.000 0.209 12 Q C 0.218 176.159 176.000 -0.099 0.000 0.861 12 Q CA -0.160 55.617 55.803 -0.042 0.000 0.971 12 Q CB 0.004 28.728 28.738 -0.023 0.000 1.095 12 Q HN 0.103 nan 8.270 nan 0.000 0.486 13 M N 0.117 119.627 119.600 -0.149 0.000 2.360 13 M HA -0.299 4.182 4.480 0.000 0.000 0.202 13 M C -1.047 175.090 176.300 -0.272 0.000 0.390 13 M CA 0.830 55.967 55.300 -0.273 0.000 0.470 13 M CB -1.635 30.787 32.600 -0.297 0.000 1.637 13 M HN 0.240 nan 8.290 nan 0.000 0.885 14 Q N -0.254 119.389 119.800 -0.262 0.000 2.340 14 Q HA 0.655 4.996 4.340 0.000 0.000 0.268 14 Q C -0.693 175.202 176.000 -0.175 0.000 1.031 14 Q CA -0.697 55.007 55.803 -0.165 0.000 0.804 14 Q CB 1.707 30.415 28.738 -0.050 0.000 1.286 14 Q HN 0.174 nan 8.270 nan 0.000 0.448 15 F N 2.039 121.968 119.950 -0.035 0.000 2.382 15 F HA 0.078 4.605 4.527 -0.000 0.000 0.331 15 F C 1.574 177.408 175.800 0.058 0.000 1.121 15 F CA -0.608 57.414 58.000 0.037 0.000 1.183 15 F CB 0.580 39.701 39.000 0.201 0.000 1.207 15 F HN 0.595 nan 8.300 nan 0.000 0.555 16 N N -0.413 118.452 118.700 0.276 0.000 2.398 16 N HA -0.032 4.708 4.740 0.000 0.000 0.188 16 N C -0.011 175.589 175.510 0.151 0.000 1.122 16 N CA 0.319 53.466 53.050 0.161 0.000 0.866 16 N CB 0.194 38.745 38.487 0.108 0.000 0.970 16 N HN 0.531 nan 8.380 nan 0.000 0.462 17 T N -2.480 112.198 114.554 0.205 0.000 2.868 17 T HA 0.532 4.882 4.350 0.000 0.000 0.306 17 T C -0.181 174.707 174.700 0.314 0.000 1.224 17 T CA 0.007 62.226 62.100 0.198 0.000 1.012 17 T CB 0.914 69.867 68.868 0.142 0.000 1.221 17 T HN 0.220 nan 8.240 nan 0.000 0.499 18 N N 0.403 119.258 118.700 0.258 0.000 2.187 18 N HA 0.637 5.377 4.740 0.000 0.000 0.212 18 N C 0.123 175.782 175.510 0.248 0.000 1.152 18 N CA 0.264 53.451 53.050 0.227 0.000 0.872 18 N CB 0.750 39.295 38.487 0.097 0.000 1.025 18 N HN 1.054 nan 8.380 nan 0.000 0.514 19 A N 0.258 123.274 122.820 0.326 0.000 2.465 19 A HA 0.742 5.062 4.320 0.000 0.000 0.292 19 A C -1.393 176.349 177.584 0.263 0.000 1.041 19 A CA -0.283 51.926 52.037 0.287 0.000 0.718 19 A CB 0.819 19.910 19.000 0.152 0.000 1.266 19 A HN 0.264 nan 8.150 nan 0.000 0.403 20 I N 2.186 122.927 120.570 0.286 0.000 2.474 20 I HA 0.572 4.742 4.170 0.000 0.000 0.294 20 I C 0.281 176.445 176.117 0.078 0.000 1.005 20 I CA -0.459 60.926 61.300 0.142 0.000 1.113 20 I CB 2.626 40.686 38.000 0.099 0.000 1.289 20 I HN 0.753 nan 8.210 nan 0.000 0.436 21 T N 2.752 117.319 114.554 0.022 0.000 2.863 21 T HA 0.719 5.069 4.350 0.000 0.000 0.285 21 T C -0.693 173.923 174.700 -0.141 0.000 1.009 21 T CA -0.752 61.330 62.100 -0.031 0.000 0.989 21 T CB 1.851 70.726 68.868 0.012 0.000 1.004 21 T HN 0.182 nan 8.240 nan 0.000 0.455 22 V N 3.018 122.801 119.914 -0.218 0.000 2.409 22 V HA 0.352 4.472 4.120 0.000 0.000 0.291 22 V C 0.156 176.184 176.094 -0.111 0.000 1.020 22 V CA -0.919 61.176 62.300 -0.342 0.000 0.848 22 V CB 1.464 32.965 31.823 -0.536 0.000 0.990 22 V HN 1.033 nan 8.190 nan 0.000 0.430 23 D N 3.809 124.194 120.400 -0.025 0.000 2.424 23 D HA 0.061 4.701 4.640 0.000 0.000 0.244 23 D C 1.001 177.298 176.300 -0.005 0.000 1.134 23 D CA 0.034 54.035 54.000 0.003 0.000 0.881 23 D CB 1.147 41.964 40.800 0.029 0.000 1.191 23 D HN 0.485 nan 8.370 nan 0.000 0.445 24 K N 1.185 121.583 120.400 -0.003 0.000 2.442 24 K HA -0.093 4.227 4.320 0.000 0.000 0.198 24 K C 1.835 178.437 176.600 0.002 0.000 1.042 24 K CA 0.632 56.919 56.287 -0.001 0.000 0.958 24 K CB 0.090 32.593 32.500 0.005 0.000 0.766 24 K HN 0.396 nan 8.250 nan 0.000 0.474 25 S N -0.007 115.696 115.700 0.005 0.000 2.481 25 S HA -0.050 4.421 4.470 0.000 0.000 0.231 25 S C 0.957 175.558 174.600 0.001 0.000 0.996 25 S CA -0.072 58.130 58.200 0.003 0.000 0.942 25 S CB -0.464 62.738 63.200 0.003 0.000 0.768 25 S HN 0.149 nan 8.310 nan 0.000 0.520 26 c N 2.615 121.220 118.600 0.007 0.000 2.576 26 c HA 0.677 5.247 4.570 0.000 0.000 0.401 26 c C 1.911 175.994 174.090 -0.011 0.000 1.314 26 c CA 0.009 56.343 56.329 0.007 0.000 1.855 26 c CB 0.111 42.655 42.510 0.057 0.000 2.537 26 c HN 0.724 nan 8.230 nan 0.000 0.578 27 K N 2.645 123.031 120.400 -0.023 0.000 2.137 27 K HA 0.012 4.332 4.320 0.000 0.000 0.202 27 K C 0.826 177.395 176.600 -0.051 0.000 1.052 27 K CA 1.108 57.379 56.287 -0.027 0.000 0.961 27 K CB -0.116 32.370 32.500 -0.023 0.000 0.741 27 K HN 0.931 nan 8.250 nan 0.000 0.452 28 Q N -2.415 117.336 119.800 -0.082 0.000 2.433 28 Q HA 0.754 5.094 4.340 0.000 0.000 0.279 28 Q C -1.322 174.569 176.000 -0.183 0.000 1.105 28 Q CA -1.044 54.665 55.803 -0.156 0.000 0.815 28 Q CB 1.868 30.525 28.738 -0.136 0.000 1.403 28 Q HN 0.202 nan 8.270 nan 0.000 0.435 29 F N 0.295 119.885 119.950 -0.599 0.000 2.578 29 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 29 F C -1.418 174.036 175.800 -0.577 0.000 1.094 29 F CA -0.276 57.360 58.000 -0.607 0.000 0.923 29 F CB 2.742 41.279 39.000 -0.771 0.000 1.230 29 F HN 0.650 nan 8.300 nan 0.000 0.450 30 T N 4.876 118.869 114.554 -0.935 0.000 2.824 30 T HA 0.577 4.928 4.350 0.000 0.000 0.282 30 T C -1.197 173.070 174.700 -0.722 0.000 0.993 30 T CA -0.576 61.156 62.100 -0.615 0.000 0.967 30 T CB 1.641 70.244 68.868 -0.443 0.000 0.960 30 T HN 0.342 nan 8.240 nan 0.000 0.441 31 V N 4.553 124.163 119.914 -0.507 0.000 2.398 31 V HA 0.404 4.525 4.120 0.000 0.000 0.286 31 V C -0.265 175.563 176.094 -0.442 0.000 1.026 31 V CA -1.024 60.910 62.300 -0.610 0.000 0.868 31 V CB 1.374 32.531 31.823 -1.111 0.000 0.982 31 V HN 0.779 nan 8.190 nan 0.000 0.443 32 N N 4.714 123.198 118.700 -0.361 0.000 2.485 32 N HA 0.378 5.119 4.740 0.000 0.000 0.243 32 N C -0.797 174.604 175.510 -0.182 0.000 0.987 32 N CA -0.412 52.503 53.050 -0.226 0.000 0.940 32 N CB 2.067 40.445 38.487 -0.181 0.000 1.122 32 N HN 0.499 nan 8.380 nan 0.000 0.509 33 L N 2.158 123.311 121.223 -0.117 0.000 2.312 33 L HA 0.497 4.837 4.340 0.000 0.000 0.281 33 L C 0.304 177.209 176.870 0.059 0.000 1.070 33 L CA -0.014 54.819 54.840 -0.011 0.000 0.805 33 L CB 1.005 43.112 42.059 0.080 0.000 1.174 33 L HN 0.577 nan 8.230 nan 0.000 0.434 34 S N 2.541 118.303 115.700 0.104 0.000 2.732 34 S HA 0.588 5.058 4.470 0.000 0.000 0.293 34 S C -0.996 173.747 174.600 0.240 0.000 1.159 34 S CA -0.637 57.649 58.200 0.144 0.000 0.847 34 S CB 1.505 64.759 63.200 0.089 0.000 1.169 34 S HN 0.786 nan 8.310 nan 0.000 0.501 35 H N 1.077 120.219 119.070 0.119 0.000 2.699 35 H HA 0.500 5.056 4.556 -0.001 0.000 0.256 35 H C -3.238 172.151 175.328 0.102 0.000 1.376 35 H CA -1.781 54.359 56.048 0.152 0.000 1.549 35 H CB 0.683 30.547 29.762 0.170 0.000 1.686 35 H HN 0.383 nan 8.280 nan 0.000 0.550 36 P HA 0.368 nan 4.420 nan 0.000 0.269 36 P C 0.426 177.910 177.300 0.307 0.000 1.217 36 P CA 1.135 64.363 63.100 0.214 0.000 0.783 36 P CB 0.874 32.654 31.700 0.135 0.000 0.898 37 G N 1.538 110.437 108.800 0.165 0.000 2.343 37 G HA2 -0.018 3.943 3.960 0.000 0.000 0.562 37 G HA3 -0.018 3.943 3.960 0.000 0.000 0.562 37 G C -0.265 174.662 174.900 0.045 0.000 1.269 37 G CA 0.019 45.201 45.100 0.136 0.000 1.011 37 G HN 0.648 nan 8.290 nan 0.000 0.498 38 N N -1.389 117.327 118.700 0.027 0.000 2.143 38 N HA 0.317 5.057 4.740 0.000 0.000 0.222 38 N C 0.419 175.907 175.510 -0.037 0.000 1.264 38 N CA -0.092 52.951 53.050 -0.012 0.000 0.897 38 N CB 0.486 38.975 38.487 0.004 0.000 1.092 38 N HN 0.579 nan 8.380 nan 0.000 0.516 39 L N 1.607 122.806 121.223 -0.039 0.000 2.334 39 L HA 0.567 4.908 4.340 0.000 0.000 0.277 39 L C -2.050 174.752 176.870 -0.112 0.000 1.075 39 L CA -2.103 52.714 54.840 -0.038 0.000 0.804 39 L CB 1.338 43.409 42.059 0.019 0.000 1.174 39 L HN 0.034 nan 8.230 nan 0.000 0.438 40 P HA 0.095 nan 4.420 nan 0.000 0.279 40 P C -0.177 177.101 177.300 -0.036 0.000 1.276 40 P CA -0.648 62.410 63.100 -0.071 0.000 0.801 40 P CB 1.151 32.830 31.700 -0.035 0.000 1.127 41 K N 0.929 121.316 120.400 -0.022 0.000 2.147 41 K HA -0.177 4.144 4.320 0.000 0.000 0.205 41 K C 1.568 178.203 176.600 0.059 0.000 1.049 41 K CA 1.875 58.177 56.287 0.024 0.000 0.936 41 K CB -0.379 32.133 32.500 0.020 0.000 0.722 41 K HN 0.408 nan 8.250 nan 0.000 0.446 42 N N 0.286 119.011 118.700 0.042 0.000 2.459 42 N HA -0.116 4.624 4.740 0.000 0.000 0.181 42 N C 1.382 176.945 175.510 0.088 0.000 1.046 42 N CA 1.523 54.611 53.050 0.063 0.000 0.904 42 N CB 0.059 38.567 38.487 0.035 0.000 0.964 42 N HN 0.226 nan 8.380 nan 0.000 0.444 43 V N -5.200 114.758 119.914 0.074 0.000 3.604 43 V HA 0.459 4.579 4.120 0.000 0.000 0.277 43 V C 0.784 176.941 176.094 0.106 0.000 1.399 43 V CA 0.029 62.379 62.300 0.083 0.000 1.034 43 V CB -0.025 31.831 31.823 0.054 0.000 0.824 43 V HN 0.133 nan 8.190 nan 0.000 0.439 44 M N 2.365 122.021 119.600 0.093 0.000 4.590 44 M HA 0.634 5.115 4.480 0.000 0.000 0.545 44 M C 0.182 176.489 176.300 0.012 0.000 2.120 44 M CA -0.433 54.911 55.300 0.073 0.000 0.513 44 M CB 0.241 32.876 32.600 0.058 0.000 1.450 44 M HN 0.325 nan 8.290 nan 0.000 0.599 45 G N 0.780 109.627 108.800 0.079 0.000 2.403 45 G HA2 0.478 4.438 3.960 0.000 0.000 0.259 45 G HA3 0.478 4.438 3.960 0.000 0.000 0.259 45 G C -0.831 174.085 174.900 0.027 0.000 1.244 45 G CA -0.081 45.064 45.100 0.076 0.000 0.849 45 G HN 0.580 nan 8.290 nan 0.000 0.532 46 H N 0.712 119.966 119.070 0.307 0.000 2.622 46 H HA 0.394 4.951 4.556 0.001 0.000 0.363 46 H C -0.075 175.413 175.328 0.268 0.000 1.151 46 H CA -0.786 55.407 56.048 0.242 0.000 1.184 46 H CB 2.340 32.179 29.762 0.128 0.000 1.643 46 H HN 0.696 nan 8.280 nan 0.000 0.531 47 N N 0.229 119.182 118.700 0.422 0.000 2.577 47 N HA 0.267 5.007 4.740 0.000 0.000 0.285 47 N C -1.545 174.263 175.510 0.497 0.000 1.309 47 N CA -0.977 52.308 53.050 0.391 0.000 0.798 47 N CB 1.763 40.426 38.487 0.293 0.000 1.463 47 N HN 0.640 nan 8.380 nan 0.000 0.518 48 W N 0.673 122.108 121.300 0.224 0.000 2.554 48 W HA 0.684 5.343 4.660 -0.000 0.000 0.324 48 W C -1.998 174.528 176.519 0.012 0.000 1.018 48 W CA -0.526 56.903 57.345 0.141 0.000 1.243 48 W CB 1.207 30.689 29.460 0.036 0.000 1.345 48 W HN 0.366 nan 8.180 nan 0.000 0.441 49 V N 7.358 126.879 119.914 -0.656 0.000 2.709 49 V HA 0.505 4.626 4.120 0.000 0.000 0.308 49 V C -1.129 174.192 176.094 -1.287 0.000 1.062 49 V CA -1.020 60.815 62.300 -0.776 0.000 0.901 49 V CB 1.563 32.926 31.823 -0.767 0.000 1.003 49 V HN 0.412 nan 8.190 nan 0.000 0.425 50 L N 4.673 125.410 121.223 -0.810 0.000 2.333 50 L HA 0.926 5.266 4.340 0.000 0.000 0.280 50 L C -0.016 176.730 176.870 -0.206 0.000 1.004 50 L CA 0.513 55.003 54.840 -0.584 0.000 0.820 50 L CB 1.757 43.489 42.059 -0.544 0.000 1.247 50 L HN 0.957 nan 8.230 nan 0.000 0.416 51 S N 1.156 116.885 115.700 0.048 0.000 2.656 51 S HA 0.683 5.153 4.470 0.000 0.000 0.273 51 S C -0.317 174.433 174.600 0.250 0.000 1.168 51 S CA -0.186 58.128 58.200 0.189 0.000 0.817 51 S CB 0.965 64.324 63.200 0.266 0.000 1.146 51 S HN 0.892 nan 8.310 nan 0.000 0.475 52 T N -0.958 113.690 114.554 0.158 0.000 2.855 52 T HA 0.507 4.857 4.350 0.000 0.000 0.314 52 T C 1.672 176.352 174.700 -0.032 0.000 1.077 52 T CA -0.101 61.978 62.100 -0.034 0.000 1.095 52 T CB 0.238 69.038 68.868 -0.114 0.000 0.987 52 T HN 1.411 nan 8.240 nan 0.000 0.546 53 A N 2.016 124.774 122.820 -0.103 0.000 1.908 53 A HA 0.128 4.448 4.320 0.000 0.000 0.218 53 A C 2.689 180.210 177.584 -0.105 0.000 1.181 53 A CA 1.892 53.869 52.037 -0.099 0.000 0.627 53 A CB -1.523 17.411 19.000 -0.109 0.000 0.818 53 A HN 1.310 nan 8.150 nan 0.000 0.445 54 A N -0.480 122.283 122.820 -0.094 0.000 1.969 54 A HA -0.138 4.182 4.320 0.000 0.000 0.218 54 A C 1.650 179.192 177.584 -0.071 0.000 1.169 54 A CA 1.776 53.765 52.037 -0.080 0.000 0.635 54 A CB -0.395 18.564 19.000 -0.068 0.000 0.810 54 A HN 0.434 nan 8.150 nan 0.000 0.445 55 D N -1.137 119.232 120.400 -0.052 0.000 2.347 55 D HA -0.010 4.630 4.640 0.000 0.000 0.213 55 D C 1.718 177.983 176.300 -0.059 0.000 0.985 55 D CA 0.542 54.525 54.000 -0.029 0.000 0.879 55 D CB -0.151 40.662 40.800 0.021 0.000 0.919 55 D HN 0.560 nan 8.370 nan 0.000 0.526 56 M N 0.402 119.913 119.600 -0.147 0.000 2.082 56 M HA -0.285 4.195 4.480 0.000 0.000 0.258 56 M C 2.163 178.254 176.300 -0.348 0.000 1.069 56 M CA 1.667 56.727 55.300 -0.400 0.000 1.102 56 M CB 0.024 32.260 32.600 -0.608 0.000 1.336 56 M HN -0.113 nan 8.290 nan 0.000 0.404 57 Q N -0.509 119.151 119.800 -0.235 0.000 2.061 57 Q HA -0.159 4.182 4.340 0.000 0.000 0.204 57 Q C 1.896 177.829 176.000 -0.112 0.000 0.984 57 Q CA 2.044 57.743 55.803 -0.174 0.000 0.846 57 Q CB -0.474 28.188 28.738 -0.128 0.000 0.902 57 Q HN 0.712 nan 8.270 nan 0.000 0.421 58 G N -0.205 108.548 108.800 -0.077 0.000 2.408 58 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 58 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 58 G C 1.422 176.312 174.900 -0.016 0.000 1.150 58 G CA 0.884 45.961 45.100 -0.039 0.000 0.776 58 G HN 0.298 nan 8.290 nan 0.000 0.542 59 V N 0.534 120.448 119.914 -0.000 0.000 2.287 59 V HA -0.185 3.935 4.120 0.000 0.000 0.248 59 V C 3.015 179.150 176.094 0.068 0.000 1.053 59 V CA 1.576 63.916 62.300 0.067 0.000 1.027 59 V CB -0.450 31.488 31.823 0.192 0.000 0.646 59 V HN 0.250 nan 8.190 nan 0.000 0.447 60 V N -0.348 119.569 119.914 0.005 0.000 2.295 60 V HA -0.268 3.853 4.120 0.000 0.000 0.246 60 V C 2.578 178.665 176.094 -0.013 0.000 1.049 60 V CA 2.662 64.960 62.300 -0.003 0.000 1.024 60 V CB -0.944 30.816 31.823 -0.105 0.000 0.648 60 V HN 0.600 nan 8.190 nan 0.000 0.447 61 T N -0.259 114.276 114.554 -0.032 0.000 2.708 61 T HA -0.196 4.154 4.350 0.000 0.000 0.266 61 T C 1.648 176.347 174.700 -0.001 0.000 1.037 61 T CA 1.818 63.903 62.100 -0.024 0.000 1.146 61 T CB -0.386 68.463 68.868 -0.032 0.000 0.865 61 T HN 0.471 nan 8.240 nan 0.000 0.435 62 D N 0.621 121.026 120.400 0.008 0.000 2.178 62 D HA 0.017 4.657 4.640 0.000 0.000 0.202 62 D C 2.323 178.646 176.300 0.037 0.000 0.974 62 D CA 0.998 55.010 54.000 0.018 0.000 0.841 62 D CB -0.764 40.045 40.800 0.015 0.000 0.953 62 D HN 0.468 nan 8.370 nan 0.000 0.478 63 G N 0.671 109.502 108.800 0.051 0.000 2.418 63 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 63 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 63 G C 1.508 176.494 174.900 0.144 0.000 1.158 63 G CA 0.537 45.691 45.100 0.090 0.000 0.771 63 G HN 0.103 nan 8.290 nan 0.000 0.545 64 M N 1.277 120.930 119.600 0.087 0.000 2.229 64 M HA 0.126 4.606 4.480 0.000 0.000 0.264 64 M C 2.901 179.266 176.300 0.109 0.000 1.063 64 M CA 0.875 56.225 55.300 0.083 0.000 1.114 64 M CB -1.251 31.322 32.600 -0.045 0.000 1.387 64 M HN 0.304 nan 8.290 nan 0.000 0.420 65 A N -0.724 122.135 122.820 0.065 0.000 2.067 65 A HA -0.053 4.267 4.320 0.000 0.000 0.219 65 A C 2.434 180.052 177.584 0.057 0.000 1.158 65 A CA 1.707 53.774 52.037 0.051 0.000 0.661 65 A CB -0.543 18.474 19.000 0.028 0.000 0.801 65 A HN 0.477 nan 8.150 nan 0.000 0.452 66 S N -1.391 114.350 115.700 0.069 0.000 2.425 66 S HA 0.406 4.876 4.470 0.000 0.000 0.225 66 S C 1.181 175.793 174.600 0.020 0.000 1.024 66 S CA 0.746 58.969 58.200 0.038 0.000 0.951 66 S CB -0.257 62.959 63.200 0.027 0.000 0.796 66 S HN 1.650 nan 8.310 nan 0.000 0.498 67 G N 1.016 109.860 108.800 0.074 0.000 2.757 67 G HA2 -0.155 3.805 3.960 0.000 0.000 0.638 67 G HA3 -0.155 3.805 3.960 0.000 0.000 0.638 67 G C 0.150 174.755 174.900 -0.491 0.000 1.344 67 G CA -0.216 44.865 45.100 -0.031 0.000 0.855 67 G HN 0.314 nan 8.290 nan 0.000 0.537 68 L N -0.398 120.435 121.223 -0.651 0.000 2.017 68 L HA 0.117 4.457 4.340 0.000 0.000 0.208 68 L C 2.112 178.717 176.870 -0.442 0.000 1.073 68 L CA 3.138 57.454 54.840 -0.873 0.000 0.745 68 L CB -0.670 41.146 42.059 -0.405 0.000 0.894 68 L HN 0.674 nan 8.230 nan 0.000 0.432 69 D N -1.228 119.028 120.400 -0.241 0.000 2.371 69 D HA -0.081 4.559 4.640 0.000 0.000 0.221 69 D C 1.230 177.462 176.300 -0.113 0.000 0.986 69 D CA 0.387 54.303 54.000 -0.139 0.000 0.899 69 D CB 0.184 40.934 40.800 -0.084 0.000 0.902 69 D HN 0.116 nan 8.370 nan 0.000 0.530 70 K N 0.292 120.607 120.400 -0.142 0.000 2.437 70 K HA 0.093 4.413 4.320 0.000 0.000 0.205 70 K C -0.175 176.367 176.600 -0.097 0.000 1.026 70 K CA 0.041 56.274 56.287 -0.090 0.000 1.153 70 K CB 0.004 32.467 32.500 -0.062 0.000 0.863 70 K HN 0.214 nan 8.250 nan 0.000 0.502 71 D N -0.285 120.023 120.400 -0.154 0.000 2.945 71 D HA -0.207 4.434 4.640 0.000 0.000 0.225 71 D C -0.720 175.584 176.300 0.008 0.000 1.158 71 D CA 0.937 54.888 54.000 -0.081 0.000 0.805 71 D CB -1.502 39.316 40.800 0.029 0.000 1.098 71 D HN 0.544 nan 8.370 nan 0.000 0.426 72 Y N -2.313 117.985 120.300 -0.003 0.000 3.305 72 Y HA -0.254 4.297 4.550 0.002 0.000 0.212 72 Y C 0.454 176.344 175.900 -0.017 0.000 1.248 72 Y CA 0.659 58.753 58.100 -0.010 0.000 1.359 72 Y CB -1.759 36.693 38.460 -0.013 0.000 1.407 72 Y HN 0.344 nan 8.280 nan 0.000 0.572 73 L N -0.099 121.159 121.223 0.059 0.000 2.431 73 L HA 0.382 4.723 4.340 0.000 0.000 0.266 73 L C 0.152 177.007 176.870 -0.027 0.000 0.978 73 L CA -1.144 53.686 54.840 -0.018 0.000 0.822 73 L CB 2.204 44.166 42.059 -0.162 0.000 1.310 73 L HN 0.035 nan 8.230 nan 0.000 0.409 74 K N 3.748 124.140 120.400 -0.014 0.000 2.416 74 K HA 0.247 4.567 4.320 0.000 0.000 0.283 74 K C -2.306 174.279 176.600 -0.025 0.000 1.037 74 K CA -1.225 55.056 56.287 -0.009 0.000 0.995 74 K CB 0.764 33.267 32.500 0.004 0.000 0.938 74 K HN 0.157 nan 8.250 nan 0.000 0.475 75 P HA -0.045 nan 4.420 nan 0.000 0.265 75 P C -1.104 176.201 177.300 0.009 0.000 1.193 75 P CA 0.412 63.510 63.100 -0.004 0.000 0.765 75 P CB 0.397 32.100 31.700 0.005 0.000 0.823 76 D N -0.648 119.766 120.400 0.024 0.000 2.837 76 D HA -0.178 4.462 4.640 0.000 0.000 0.230 76 D C -0.082 176.236 176.300 0.030 0.000 1.152 76 D CA 0.976 54.998 54.000 0.037 0.000 0.736 76 D CB -1.140 39.680 40.800 0.032 0.000 1.084 76 D HN 0.460 nan 8.370 nan 0.000 0.429 77 D N 0.669 121.081 120.400 0.020 0.000 2.382 77 D HA 0.073 4.713 4.640 0.000 0.000 0.259 77 D C 1.306 177.628 176.300 0.038 0.000 1.224 77 D CA 0.446 54.460 54.000 0.022 0.000 0.894 77 D CB 0.784 41.591 40.800 0.011 0.000 1.127 77 D HN 0.148 nan 8.370 nan 0.000 0.487 78 S N 3.699 119.421 115.700 0.036 0.000 2.555 78 S HA -0.065 4.406 4.470 0.000 0.000 0.230 78 S C 1.492 176.120 174.600 0.047 0.000 0.978 78 S CA 0.261 58.487 58.200 0.042 0.000 0.934 78 S CB 0.054 63.276 63.200 0.036 0.000 0.766 78 S HN 0.491 nan 8.310 nan 0.000 0.533 79 R N 0.531 121.059 120.500 0.047 0.000 2.240 79 R HA 0.218 4.558 4.340 0.000 0.000 0.203 79 R C -0.260 176.081 176.300 0.069 0.000 1.011 79 R CA 0.210 56.344 56.100 0.057 0.000 1.007 79 R CB -0.035 30.298 30.300 0.055 0.000 0.911 79 R HN 0.280 nan 8.270 nan 0.000 0.468 80 V N 2.105 122.056 119.914 0.063 0.000 2.389 80 V HA 0.062 4.182 4.120 0.000 0.000 0.264 80 V C 1.390 177.515 176.094 0.052 0.000 1.049 80 V CA 0.060 62.394 62.300 0.058 0.000 0.932 80 V CB 1.013 32.872 31.823 0.061 0.000 1.011 80 V HN 0.204 nan 8.190 nan 0.000 0.475 81 I N 3.629 124.198 120.570 -0.003 0.000 2.353 81 I HA 0.085 4.255 4.170 0.000 0.000 0.248 81 I C 1.120 177.208 176.117 -0.048 0.000 1.119 81 I CA 1.316 62.583 61.300 -0.054 0.000 1.417 81 I CB 0.086 37.979 38.000 -0.179 0.000 1.078 81 I HN 0.708 nan 8.210 nan 0.000 0.421 82 A N -0.171 122.626 122.820 -0.039 0.000 2.589 82 A HA 0.676 4.996 4.320 0.000 0.000 0.296 82 A C -1.318 176.366 177.584 0.168 0.000 1.062 82 A CA -0.486 51.593 52.037 0.071 0.000 0.686 82 A CB 0.848 19.903 19.000 0.093 0.000 1.282 82 A HN 0.458 nan 8.150 nan 0.000 0.404 83 H N -1.389 117.767 119.070 0.144 0.000 3.064 83 H HA 0.777 5.335 4.556 0.003 0.000 0.352 83 H C -0.167 175.281 175.328 0.200 0.000 1.260 83 H CA -0.148 55.996 56.048 0.161 0.000 1.160 83 H CB 0.907 30.706 29.762 0.061 0.000 1.879 83 H HN 0.858 nan 8.280 nan 0.000 0.544 84 T N -0.844 113.888 114.554 0.296 0.000 2.824 84 T HA 0.444 4.794 4.350 0.000 0.000 0.277 84 T C 0.354 175.253 174.700 0.332 0.000 0.975 84 T CA -0.440 61.787 62.100 0.212 0.000 0.966 84 T CB 1.149 70.159 68.868 0.236 0.000 1.054 84 T HN 0.849 nan 8.240 nan 0.000 0.533 85 K N 0.221 120.754 120.400 0.222 0.000 2.118 85 K HA 0.464 4.784 4.320 0.000 0.000 0.240 85 K C -0.111 176.612 176.600 0.206 0.000 1.035 85 K CA -1.003 55.410 56.287 0.211 0.000 0.899 85 K CB -0.084 32.497 32.500 0.135 0.000 1.085 85 K HN 0.691 nan 8.250 nan 0.000 0.498 86 L N 1.385 122.708 121.223 0.167 0.000 2.367 86 L HA 0.477 4.817 4.340 0.000 0.000 0.275 86 L C -0.021 176.943 176.870 0.156 0.000 1.129 86 L CA -0.381 54.567 54.840 0.179 0.000 0.839 86 L CB 0.005 42.144 42.059 0.134 0.000 1.133 86 L HN 0.770 nan 8.230 nan 0.000 0.453 87 I N 1.697 122.388 120.570 0.203 0.000 2.608 87 I HA 0.870 5.040 4.170 0.000 0.000 0.295 87 I C 0.227 176.460 176.117 0.194 0.000 1.049 87 I CA -0.616 60.791 61.300 0.180 0.000 1.063 87 I CB 1.856 39.977 38.000 0.202 0.000 1.248 87 I HN 0.599 nan 8.210 nan 0.000 0.424 88 G N 2.541 111.369 108.800 0.046 0.000 2.557 88 G HA2 0.497 4.457 3.960 0.000 0.000 0.302 88 G HA3 0.497 4.457 3.960 0.000 0.000 0.302 88 G C -0.327 174.304 174.900 -0.447 0.000 1.311 88 G CA -0.505 44.499 45.100 -0.159 0.000 1.030 88 G HN 0.938 nan 8.290 nan 0.000 0.509 89 S N -1.495 113.742 115.700 -0.773 0.000 2.560 89 S HA 0.407 4.877 4.470 0.000 0.000 0.284 89 S C 1.465 175.942 174.600 -0.205 0.000 1.327 89 S CA 0.730 58.548 58.200 -0.636 0.000 1.055 89 S CB 0.839 63.792 63.200 -0.412 0.000 0.868 89 S HN 2.469 nan 8.310 nan 0.000 0.506 90 G N 1.713 110.470 108.800 -0.072 0.000 2.267 90 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 90 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 90 G C -0.071 174.834 174.900 0.008 0.000 0.998 90 G CA 0.429 45.521 45.100 -0.014 0.000 0.620 90 G HN 0.835 nan 8.290 nan 0.000 0.529 91 E N 0.308 120.515 120.200 0.011 0.000 2.314 91 E HA 0.658 5.009 4.350 0.000 0.000 0.262 91 E C 0.039 176.681 176.600 0.071 0.000 1.093 91 E CA -0.217 56.204 56.400 0.035 0.000 0.908 91 E CB 0.794 30.514 29.700 0.034 0.000 1.091 91 E HN 0.321 nan 8.360 nan 0.000 0.425 92 K N 0.783 121.217 120.400 0.057 0.000 2.502 92 K HA 0.401 4.721 4.320 0.000 0.000 0.257 92 K C -1.543 175.084 176.600 0.046 0.000 0.938 92 K CA -0.778 55.541 56.287 0.053 0.000 0.819 92 K CB 1.991 34.505 32.500 0.024 0.000 1.333 92 K HN 0.326 nan 8.250 nan 0.000 0.434 93 D N 0.032 120.457 120.400 0.042 0.000 2.837 93 D HA 0.359 4.999 4.640 0.000 0.000 0.220 93 D C -1.482 174.809 176.300 -0.015 0.000 1.236 93 D CA -0.230 53.785 54.000 0.025 0.000 0.838 93 D CB 2.160 42.998 40.800 0.062 0.000 1.647 93 D HN 0.339 nan 8.370 nan 0.000 0.486 94 S N 0.652 116.326 115.700 -0.043 0.000 2.532 94 S HA 0.740 5.210 4.470 0.000 0.000 0.301 94 S C -1.065 173.489 174.600 -0.077 0.000 1.083 94 S CA -0.729 57.415 58.200 -0.093 0.000 1.025 94 S CB 1.908 65.041 63.200 -0.111 0.000 1.056 94 S HN 0.366 nan 8.310 nan 0.000 0.494 95 V N 2.516 122.370 119.914 -0.099 0.000 2.789 95 V HA 0.732 4.853 4.120 0.000 0.000 0.311 95 V C -0.920 175.150 176.094 -0.040 0.000 1.073 95 V CA -0.112 62.165 62.300 -0.038 0.000 0.921 95 V CB 2.266 34.119 31.823 0.049 0.000 1.009 95 V HN 0.926 nan 8.190 nan 0.000 0.426 96 T N 7.314 121.866 114.554 -0.003 0.000 2.841 96 T HA 0.775 5.126 4.350 0.000 0.000 0.283 96 T C -0.935 173.833 174.700 0.113 0.000 1.000 96 T CA -0.125 61.952 62.100 -0.040 0.000 0.977 96 T CB 1.155 69.965 68.868 -0.096 0.000 0.979 96 T HN 0.723 nan 8.240 nan 0.000 0.446 97 F N -0.316 119.652 119.950 0.031 0.000 2.629 97 F HA 0.722 5.249 4.527 0.001 0.000 0.316 97 F C -0.716 175.110 175.800 0.043 0.000 1.081 97 F CA -1.522 56.504 58.000 0.043 0.000 0.954 97 F CB 0.895 39.936 39.000 0.070 0.000 1.337 97 F HN 0.295 nan 8.300 nan 0.000 0.474 98 D N 1.373 121.893 120.400 0.199 0.000 2.325 98 D HA 0.176 4.816 4.640 0.000 0.000 0.251 98 D C 0.957 177.364 176.300 0.177 0.000 1.196 98 D CA -0.063 53.996 54.000 0.099 0.000 0.866 98 D CB 1.807 42.665 40.800 0.097 0.000 1.101 98 D HN 0.453 nan 8.370 nan 0.000 0.476 99 V N 3.474 123.416 119.914 0.048 0.000 2.720 99 V HA -0.215 3.906 4.120 0.000 0.000 0.256 99 V C 2.352 178.493 176.094 0.079 0.000 1.082 99 V CA 1.935 64.282 62.300 0.079 0.000 1.101 99 V CB -0.729 31.085 31.823 -0.016 0.000 0.693 99 V HN 0.719 nan 8.190 nan 0.000 0.479 100 S N -0.229 115.508 115.700 0.062 0.000 2.507 100 S HA -0.151 4.319 4.470 0.000 0.000 0.235 100 S C 1.865 176.499 174.600 0.058 0.000 0.988 100 S CA 0.987 59.218 58.200 0.051 0.000 0.944 100 S CB -0.375 62.849 63.200 0.040 0.000 0.762 100 S HN 0.498 nan 8.310 nan 0.000 0.526 101 K N 0.682 121.126 120.400 0.073 0.000 2.362 101 K HA 0.275 4.596 4.320 0.000 0.000 0.200 101 K C 0.634 177.220 176.600 -0.023 0.000 1.046 101 K CA 0.356 56.668 56.287 0.042 0.000 0.952 101 K CB -0.794 31.733 32.500 0.045 0.000 0.753 101 K HN 0.621 nan 8.250 nan 0.000 0.466 102 L N 2.334 123.520 121.223 -0.061 0.000 2.260 102 L HA 0.295 4.635 4.340 0.000 0.000 0.289 102 L C -0.019 176.910 176.870 0.098 0.000 1.057 102 L CA -0.599 54.139 54.840 -0.171 0.000 0.811 102 L CB 0.752 42.680 42.059 -0.217 0.000 1.184 102 L HN -0.026 nan 8.230 nan 0.000 0.429 103 K N 2.869 123.434 120.400 0.276 0.000 2.123 103 K HA 0.323 4.643 4.320 0.000 0.000 0.259 103 K C -0.088 176.618 176.600 0.177 0.000 0.960 103 K CA -0.898 55.503 56.287 0.191 0.000 0.872 103 K CB 1.309 33.909 32.500 0.168 0.000 1.079 103 K HN 0.331 nan 8.250 nan 0.000 0.440 104 E N 0.343 120.604 120.200 0.103 0.000 2.465 104 E HA 0.034 4.384 4.350 0.000 0.000 0.260 104 E C 0.980 177.610 176.600 0.048 0.000 0.980 104 E CA 1.095 57.538 56.400 0.071 0.000 0.927 104 E CB 0.277 30.005 29.700 0.047 0.000 0.934 104 E HN 0.811 nan 8.360 nan 0.000 0.459 105 G N 2.993 111.813 108.800 0.032 0.000 2.205 105 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 105 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 105 G C 0.393 175.269 174.900 -0.040 0.000 0.980 105 G CA 0.654 45.754 45.100 -0.000 0.000 0.632 105 G HN 0.466 nan 8.290 nan 0.000 0.533 106 E N 0.427 120.590 120.200 -0.062 0.000 2.283 106 E HA 0.624 4.974 4.350 0.000 0.000 0.271 106 E C 0.149 176.538 176.600 -0.351 0.000 1.031 106 E CA -0.567 55.688 56.400 -0.242 0.000 0.868 106 E CB 0.672 30.167 29.700 -0.343 0.000 1.094 106 E HN 0.327 nan 8.360 nan 0.000 0.401 107 Q N 2.953 122.487 119.800 -0.445 0.000 2.347 107 Q HA 0.264 4.604 4.340 0.000 0.000 0.262 107 Q C -1.441 174.277 176.000 -0.471 0.000 0.980 107 Q CA -0.645 54.968 55.803 -0.316 0.000 0.867 107 Q CB 0.521 29.153 28.738 -0.178 0.000 1.242 107 Q HN 0.525 nan 8.270 nan 0.000 0.453 108 Y N 2.760 123.064 120.300 0.006 0.000 2.360 108 Y HA 0.480 5.030 4.550 -0.001 0.000 0.337 108 Y C 0.143 176.056 175.900 0.021 0.000 1.039 108 Y CA -0.707 57.399 58.100 0.009 0.000 1.109 108 Y CB 1.394 39.856 38.460 0.004 0.000 1.201 108 Y HN 0.461 nan 8.280 nan 0.000 0.458 109 M N 4.377 124.083 119.600 0.176 0.000 2.530 109 M HA 0.409 4.889 4.480 0.000 0.000 0.307 109 M C -0.971 175.413 176.300 0.140 0.000 1.161 109 M CA -0.989 54.379 55.300 0.114 0.000 0.903 109 M CB 1.795 34.447 32.600 0.087 0.000 1.711 109 M HN 0.622 nan 8.290 nan 0.000 0.451 110 F N 1.370 121.285 119.950 -0.059 0.000 2.507 110 F HA 0.973 5.500 4.527 -0.001 0.000 0.327 110 F C -1.124 174.595 175.800 -0.135 0.000 1.068 110 F CA -1.211 56.490 58.000 -0.498 0.000 0.965 110 F CB 1.191 39.690 39.000 -0.835 0.000 1.192 110 F HN 0.516 nan 8.300 nan 0.000 0.476 111 F N 0.108 119.988 119.950 -0.118 0.000 2.770 111 F HA 0.531 5.056 4.527 -0.002 0.000 0.313 111 F C -1.567 174.379 175.800 0.243 0.000 1.154 111 F CA -1.937 56.131 58.000 0.113 0.000 0.923 111 F CB 0.355 39.346 39.000 -0.016 0.000 1.301 111 F HN 0.858 nan 8.300 nan 0.000 0.449 112 C N 2.221 121.818 119.300 0.495 0.000 2.330 112 C HA 0.540 5.001 4.460 0.000 0.000 0.344 112 C C 1.735 176.899 174.990 0.289 0.000 1.273 112 C CA 0.667 59.886 59.018 0.335 0.000 1.879 112 C CB 0.414 28.274 27.740 0.200 0.000 2.376 112 C HN 1.091 nan 8.230 nan 0.000 0.534 113 T N 2.556 117.249 114.554 0.230 0.000 2.812 113 T HA -0.000 4.350 4.350 0.000 0.000 0.264 113 T C -0.588 174.070 174.700 -0.070 0.000 1.042 113 T CA 1.578 63.773 62.100 0.160 0.000 1.140 113 T CB -1.225 67.746 68.868 0.171 0.000 0.870 113 T HN 0.740 nan 8.240 nan 0.000 0.445 114 P HA 0.096 nan 4.420 nan 0.000 0.233 114 P C -0.081 176.916 177.300 -0.504 0.000 1.167 114 P CA 0.843 63.591 63.100 -0.586 0.000 0.770 114 P CB -0.124 31.004 31.700 -0.953 0.000 0.837 115 H N -0.114 118.939 119.070 -0.028 0.000 2.834 115 H HA 0.345 4.903 4.556 0.003 0.000 0.369 115 H C -2.183 173.126 175.328 -0.031 0.000 1.174 115 H CA -2.533 53.498 56.048 -0.029 0.000 1.165 115 H CB 1.474 31.233 29.762 -0.006 0.000 1.820 115 H HN -0.155 nan 8.280 nan 0.000 0.558 116 P HA 0.103 nan 4.420 nan 0.000 0.237 116 P C -1.054 176.257 177.300 0.017 0.000 1.788 116 P CA 0.328 63.449 63.100 0.035 0.000 1.061 116 P CB -0.276 31.432 31.700 0.012 0.000 1.967 117 M N 3.344 122.967 119.600 0.040 0.000 2.213 117 M HA 0.399 4.879 4.480 0.000 0.000 0.286 117 M C -0.098 176.339 176.300 0.227 0.000 1.008 117 M CA -0.320 54.994 55.300 0.024 0.000 0.937 117 M CB 3.156 35.571 32.600 -0.309 0.000 1.600 117 M HN 0.072 nan 8.290 nan 0.000 0.450 118 K N 1.548 122.065 120.400 0.196 0.000 2.579 118 K HA 0.974 5.294 4.320 0.000 0.000 0.284 118 K C -1.171 175.236 176.600 -0.322 0.000 0.990 118 K CA -1.062 55.229 56.287 0.006 0.000 0.880 118 K CB 2.382 34.863 32.500 -0.032 0.000 1.488 118 K HN 0.716 nan 8.250 nan 0.000 0.425 119 G N 0.022 108.260 108.800 -0.936 0.000 2.606 119 G HA2 0.538 4.499 3.960 0.000 0.000 0.300 119 G HA3 0.538 4.499 3.960 0.000 0.000 0.300 119 G C -1.379 173.059 174.900 -0.769 0.000 1.360 119 G CA -0.516 43.980 45.100 -1.007 0.000 0.783 119 G HN 0.823 nan 8.290 nan 0.000 0.484 120 T N -1.820 112.591 114.554 -0.239 0.000 2.895 120 T HA 0.728 5.078 4.350 0.000 0.000 0.283 120 T C -0.557 174.319 174.700 0.292 0.000 1.014 120 T CA -0.645 61.473 62.100 0.030 0.000 1.037 120 T CB 1.850 70.745 68.868 0.044 0.000 1.006 120 T HN 0.849 nan 8.240 nan 0.000 0.468 121 L N 2.826 124.220 121.223 0.286 0.000 2.381 121 L HA 0.751 5.092 4.340 0.000 0.000 0.274 121 L C -0.501 176.481 176.870 0.187 0.000 0.988 121 L CA -0.303 54.701 54.840 0.274 0.000 0.824 121 L CB 1.941 44.186 42.059 0.309 0.000 1.263 121 L HN 1.165 nan 8.230 nan 0.000 0.410 122 T N 2.155 116.777 114.554 0.113 0.000 2.909 122 T HA 0.511 4.862 4.350 0.000 0.000 0.299 122 T C -0.456 174.262 174.700 0.030 0.000 1.073 122 T CA -0.815 61.341 62.100 0.093 0.000 0.999 122 T CB 1.398 70.314 68.868 0.080 0.000 1.098 122 T HN 0.472 nan 8.240 nan 0.000 0.477 123 L N 2.831 124.078 121.223 0.040 0.000 2.367 123 L HA 0.356 4.696 4.340 0.000 0.000 0.275 123 L C 1.162 178.037 176.870 0.009 0.000 1.129 123 L CA -0.723 54.120 54.840 0.004 0.000 0.839 123 L CB 0.654 42.728 42.059 0.025 0.000 1.133 123 L HN 0.679 nan 8.230 nan 0.000 0.453 124 K N 0.000 120.396 120.400 -0.006 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.290 56.287 0.005 0.000 0.838 124 K CB 0.000 32.502 32.500 0.003 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543