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 3erx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATHEVHMLNK GESGAMVFEP AFVRAEPGDV INFVPTDKSH NVEAIKEILP DATA SEQUENCE EGVESFKSKI NESYTLTVTE PGLYGVKCTP HFGMGMVGLV QVGDAPENLD DATA SEQUENCE AAKTAKMPKK ARERMDAELA QVN 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 0.000 177.448 177.584 -0.226 0.000 1.274 1 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 1 A CB 0.000 18.875 19.000 -0.209 0.000 0.831 2 T N 2.482 116.843 114.554 -0.322 0.000 2.855 2 T HA 0.740 5.089 4.350 -0.001 0.000 0.281 2 T C -0.765 173.660 174.700 -0.458 0.000 1.007 2 T CA -0.286 61.650 62.100 -0.273 0.000 1.009 2 T CB 0.702 69.470 68.868 -0.168 0.000 0.983 2 T HN 0.577 nan 8.240 nan 0.000 0.455 3 H N 1.253 120.220 119.070 -0.171 0.000 2.690 3 H HA 0.505 5.060 4.556 -0.002 0.000 0.368 3 H C -0.561 174.621 175.328 -0.243 0.000 1.150 3 H CA -0.690 55.245 56.048 -0.189 0.000 1.174 3 H CB 2.518 32.149 29.762 -0.218 0.000 1.684 3 H HN 0.592 nan 8.280 nan 0.000 0.538 4 E N 1.839 121.974 120.200 -0.109 0.000 2.210 4 E HA 0.454 4.804 4.350 -0.001 0.000 0.266 4 E C -1.543 174.923 176.600 -0.223 0.000 0.883 4 E CA -0.762 55.509 56.400 -0.215 0.000 0.761 4 E CB 1.729 31.301 29.700 -0.213 0.000 1.156 4 E HN 0.239 nan 8.360 nan 0.000 0.412 5 V N 4.771 124.499 119.914 -0.311 0.000 2.487 5 V HA 0.282 4.401 4.120 -0.001 0.000 0.298 5 V C -0.433 175.632 176.094 -0.047 0.000 1.028 5 V CA -0.840 61.386 62.300 -0.124 0.000 0.860 5 V CB 1.492 33.242 31.823 -0.122 0.000 0.991 5 V HN 0.739 nan 8.190 nan 0.000 0.427 6 H N 4.353 123.500 119.070 0.128 0.000 2.487 6 H HA 0.518 5.074 4.556 -0.000 0.000 0.333 6 H C -0.574 174.791 175.328 0.062 0.000 1.114 6 H CA -0.467 55.639 56.048 0.096 0.000 1.310 6 H CB 1.786 31.573 29.762 0.042 0.000 1.462 6 H HN 0.463 nan 8.280 nan 0.000 0.516 7 M N 3.744 123.400 119.600 0.093 0.000 2.129 7 M HA 0.270 4.749 4.480 -0.001 0.000 0.348 7 M C -0.974 175.130 176.300 -0.327 0.000 1.116 7 M CA -0.192 54.941 55.300 -0.278 0.000 1.022 7 M CB 0.822 33.248 32.600 -0.291 0.000 1.599 7 M HN 0.211 nan 8.290 nan 0.000 0.449 8 L N 2.547 123.497 121.223 -0.454 0.000 2.401 8 L HA 0.541 4.881 4.340 -0.001 0.000 0.266 8 L C 0.865 177.587 176.870 -0.247 0.000 0.991 8 L CA -0.495 54.194 54.840 -0.251 0.000 0.818 8 L CB 1.704 43.694 42.059 -0.116 0.000 1.321 8 L HN 0.528 nan 8.230 nan 0.000 0.413 9 N N 0.836 119.542 118.700 0.010 0.000 2.120 9 N HA -0.063 4.677 4.740 -0.001 0.000 0.188 9 N C -0.248 175.244 175.510 -0.030 0.000 1.024 9 N CA 1.319 54.396 53.050 0.046 0.000 0.852 9 N CB 0.074 38.603 38.487 0.070 0.000 1.003 9 N HN 0.403 nan 8.380 nan 0.000 0.424 10 K N -0.275 120.107 120.400 -0.030 0.000 2.619 10 K HA 0.483 4.803 4.320 -0.001 0.000 0.251 10 K C -0.376 176.209 176.600 -0.025 0.000 0.987 10 K CA -0.340 55.931 56.287 -0.027 0.000 0.844 10 K CB 2.231 34.721 32.500 -0.016 0.000 1.237 10 K HN 0.111 nan 8.250 nan 0.000 0.447 11 G N 0.666 109.454 108.800 -0.020 0.000 3.042 11 G HA2 0.246 4.205 3.960 -0.001 0.000 0.278 11 G HA3 0.246 4.205 3.960 -0.001 0.000 0.278 11 G C 0.416 175.316 174.900 0.000 0.000 1.371 11 G CA -0.380 44.714 45.100 -0.010 0.000 1.009 11 G HN 0.357 nan 8.290 nan 0.000 0.523 12 E N 0.067 120.271 120.200 0.006 0.000 2.209 12 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 12 E C 2.591 179.200 176.600 0.016 0.000 0.993 12 E CA 1.681 58.088 56.400 0.011 0.000 0.819 12 E CB -0.125 29.583 29.700 0.014 0.000 0.745 12 E HN 0.449 nan 8.360 nan 0.000 0.477 13 S N -0.861 114.853 115.700 0.024 0.000 2.593 13 S HA 0.308 4.778 4.470 -0.001 0.000 0.217 13 S C 0.998 175.613 174.600 0.026 0.000 0.966 13 S CA 0.397 58.617 58.200 0.032 0.000 0.914 13 S CB 0.475 63.706 63.200 0.052 0.000 0.776 13 S HN 0.343 nan 8.310 nan 0.000 0.523 14 G N 0.561 109.369 108.800 0.013 0.000 2.318 14 G HA2 0.358 4.317 3.960 -0.001 0.000 0.367 14 G HA3 0.358 4.317 3.960 -0.001 0.000 0.367 14 G C -0.576 174.320 174.900 -0.007 0.000 1.260 14 G CA -0.561 44.543 45.100 0.006 0.000 1.055 14 G HN 1.108 nan 8.290 nan 0.000 0.484 15 A N -0.653 122.160 122.820 -0.012 0.000 2.309 15 A HA 0.745 5.064 4.320 -0.001 0.000 0.298 15 A C 0.873 178.428 177.584 -0.048 0.000 1.165 15 A CA 0.657 52.675 52.037 -0.033 0.000 0.821 15 A CB 0.192 19.172 19.000 -0.033 0.000 1.102 15 A HN 2.067 nan 8.150 nan 0.000 0.500 16 M N 0.396 119.943 119.600 -0.090 0.000 3.691 16 M HA -0.134 4.345 4.480 -0.001 0.000 0.163 16 M C -0.323 175.915 176.300 -0.103 0.000 1.457 16 M CA 0.662 55.883 55.300 -0.132 0.000 0.984 16 M CB -3.023 29.483 32.600 -0.157 0.000 1.313 16 M HN 1.383 nan 8.290 nan 0.000 0.471 17 V N -1.173 118.637 119.914 -0.172 0.000 2.962 17 V HA 0.850 4.969 4.120 -0.001 0.000 0.313 17 V C -0.281 175.704 176.094 -0.182 0.000 1.099 17 V CA -1.147 61.104 62.300 -0.082 0.000 0.971 17 V CB 2.664 34.490 31.823 0.005 0.000 1.028 17 V HN 0.285 nan 8.190 nan 0.000 0.430 18 F N 1.278 121.262 119.950 0.057 0.000 2.404 18 F HA 0.646 5.172 4.527 -0.001 0.000 0.345 18 F C 0.729 176.587 175.800 0.097 0.000 1.110 18 F CA 0.073 58.132 58.000 0.097 0.000 1.130 18 F CB 1.254 40.345 39.000 0.151 0.000 1.129 18 F HN 0.607 nan 8.300 nan 0.000 0.500 19 E N 5.030 125.389 120.200 0.265 0.000 2.260 19 E HA 0.274 4.624 4.350 -0.001 0.000 0.266 19 E C -2.574 174.145 176.600 0.197 0.000 0.887 19 E CA -2.255 54.264 56.400 0.197 0.000 0.777 19 E CB 2.180 31.959 29.700 0.132 0.000 1.205 19 E HN 0.221 nan 8.360 nan 0.000 0.414 20 P HA 0.008 nan 4.420 nan 0.000 0.272 20 P C -0.119 177.291 177.300 0.183 0.000 1.223 20 P CA 0.026 63.215 63.100 0.148 0.000 0.784 20 P CB 1.192 32.961 31.700 0.115 0.000 0.923 21 A N 2.163 125.104 122.820 0.202 0.000 2.169 21 A HA 0.118 4.438 4.320 -0.001 0.000 0.212 21 A C 0.439 178.163 177.584 0.233 0.000 1.153 21 A CA 0.562 52.735 52.037 0.227 0.000 0.756 21 A CB -0.590 18.537 19.000 0.212 0.000 0.813 21 A HN 0.547 nan 8.150 nan 0.000 0.471 22 F N -0.495 119.485 119.950 0.050 0.000 2.547 22 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 22 F C -1.100 174.695 175.800 -0.008 0.000 1.121 22 F CA -1.056 56.957 58.000 0.021 0.000 0.911 22 F CB 1.951 40.965 39.000 0.024 0.000 1.179 22 F HN -0.193 nan 8.300 nan 0.000 0.443 23 V N 5.662 125.123 119.914 -0.756 0.000 2.540 23 V HA 0.557 4.677 4.120 -0.001 0.000 0.302 23 V C -0.877 174.656 176.094 -0.936 0.000 1.035 23 V CA -0.852 61.065 62.300 -0.638 0.000 0.873 23 V CB 1.835 33.355 31.823 -0.504 0.000 0.992 23 V HN 0.636 nan 8.190 nan 0.000 0.428 24 R N 3.550 123.723 120.500 -0.544 0.000 2.265 24 R HA 0.801 5.141 4.340 -0.001 0.000 0.328 24 R C -0.464 175.657 176.300 -0.298 0.000 0.969 24 R CA 0.137 56.039 56.100 -0.329 0.000 0.832 24 R CB 0.960 31.264 30.300 0.006 0.000 1.139 24 R HN 0.922 nan 8.270 nan 0.000 0.457 25 A N 2.974 125.610 122.820 -0.308 0.000 2.437 25 A HA 0.802 5.121 4.320 -0.001 0.000 0.292 25 A C -1.113 176.424 177.584 -0.078 0.000 1.173 25 A CA -0.719 51.165 52.037 -0.256 0.000 0.785 25 A CB 1.276 20.008 19.000 -0.447 0.000 1.351 25 A HN 0.621 nan 8.150 nan 0.000 0.431 26 E N 0.035 120.227 120.200 -0.013 0.000 2.277 26 E HA 0.478 4.827 4.350 -0.001 0.000 0.266 26 E C -2.744 173.855 176.600 -0.002 0.000 0.901 26 E CA -2.075 54.327 56.400 0.004 0.000 0.782 26 E CB 1.210 30.923 29.700 0.022 0.000 1.228 26 E HN 0.259 nan 8.360 nan 0.000 0.424 27 P HA 0.023 nan 4.420 nan 0.000 0.262 27 P C 0.680 177.982 177.300 0.004 0.000 1.182 27 P CA 1.219 64.328 63.100 0.015 0.000 0.761 27 P CB 0.301 32.018 31.700 0.028 0.000 0.795 28 G N 1.893 110.690 108.800 -0.005 0.000 2.213 28 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.236 28 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.236 28 G C 0.110 174.995 174.900 -0.025 0.000 0.991 28 G CA -0.287 44.805 45.100 -0.013 0.000 0.629 28 G HN 0.482 nan 8.290 nan 0.000 0.517 29 D N -0.054 120.333 120.400 -0.021 0.000 2.361 29 D HA 0.495 5.134 4.640 -0.001 0.000 0.239 29 D C 0.541 176.817 176.300 -0.040 0.000 1.200 29 D CA 0.181 54.181 54.000 0.000 0.000 0.915 29 D CB 1.520 42.369 40.800 0.082 0.000 1.170 29 D HN 0.224 nan 8.370 nan 0.000 0.444 30 V N 2.084 121.986 119.914 -0.020 0.000 2.555 30 V HA 0.347 4.466 4.120 -0.001 0.000 0.302 30 V C -0.273 175.783 176.094 -0.063 0.000 1.038 30 V CA -0.810 61.445 62.300 -0.075 0.000 0.887 30 V CB 1.734 33.501 31.823 -0.093 0.000 0.991 30 V HN 0.300 nan 8.190 nan 0.000 0.434 31 I N 3.639 124.111 120.570 -0.163 0.000 2.389 31 I HA 0.432 4.602 4.170 -0.001 0.000 0.288 31 I C -0.209 175.712 176.117 -0.326 0.000 0.999 31 I CA -0.641 60.484 61.300 -0.293 0.000 1.129 31 I CB 1.302 39.028 38.000 -0.456 0.000 1.288 31 I HN 0.630 nan 8.210 nan 0.000 0.444 32 N N 6.100 124.603 118.700 -0.329 0.000 2.437 32 N HA 0.454 5.194 4.740 -0.001 0.000 0.259 32 N C -1.194 174.135 175.510 -0.301 0.000 0.983 32 N CA -0.365 52.552 53.050 -0.222 0.000 0.937 32 N CB 1.073 39.466 38.487 -0.156 0.000 1.122 32 N HN 0.306 nan 8.380 nan 0.000 0.499 33 F N 2.022 122.001 119.950 0.048 0.000 2.361 33 F HA 0.367 4.893 4.527 -0.002 0.000 0.364 33 F C -0.046 175.809 175.800 0.092 0.000 1.120 33 F CA -0.788 57.279 58.000 0.111 0.000 1.102 33 F CB 0.892 40.030 39.000 0.230 0.000 1.183 33 F HN 0.077 nan 8.300 nan 0.000 0.476 34 V N 5.278 125.280 119.914 0.147 0.000 2.483 34 V HA 0.391 4.511 4.120 -0.001 0.000 0.297 34 V C -2.346 173.850 176.094 0.171 0.000 1.027 34 V CA -2.368 59.988 62.300 0.093 0.000 0.855 34 V CB 1.867 33.653 31.823 -0.062 0.000 0.995 34 V HN 0.420 nan 8.190 nan 0.000 0.424 35 P HA 0.189 nan 4.420 nan 0.000 0.268 35 P C 0.663 178.094 177.300 0.219 0.000 1.204 35 P CA 0.246 63.464 63.100 0.198 0.000 0.768 35 P CB 0.787 32.597 31.700 0.183 0.000 0.842 36 T N 0.219 114.885 114.554 0.188 0.000 2.976 36 T HA 0.051 4.400 4.350 -0.001 0.000 0.257 36 T C 0.327 175.079 174.700 0.087 0.000 1.051 36 T CA 1.106 63.265 62.100 0.097 0.000 1.141 36 T CB -0.075 68.783 68.868 -0.017 0.000 0.881 36 T HN 0.462 nan 8.240 nan 0.000 0.461 37 D N 1.130 121.613 120.400 0.138 0.000 2.490 37 D HA 0.286 4.925 4.640 -0.001 0.000 0.232 37 D C -0.566 175.844 176.300 0.184 0.000 1.053 37 D CA -0.658 53.428 54.000 0.143 0.000 0.914 37 D CB 1.848 42.741 40.800 0.156 0.000 1.431 37 D HN 0.296 nan 8.370 nan 0.000 0.483 38 K N -0.975 119.479 120.400 0.090 0.000 2.276 38 K HA 0.293 4.613 4.320 -0.001 0.000 0.259 38 K C 0.418 176.969 176.600 -0.082 0.000 1.001 38 K CA 0.020 56.329 56.287 0.037 0.000 0.927 38 K CB 0.748 33.256 32.500 0.013 0.000 0.969 38 K HN 0.557 nan 8.250 nan 0.000 0.490 39 S N -1.623 113.992 115.700 -0.141 0.000 1.901 39 S HA -0.120 4.349 4.470 -0.001 0.000 0.250 39 S C -0.476 173.908 174.600 -0.360 0.000 1.285 39 S CA -0.154 57.886 58.200 -0.267 0.000 1.166 39 S CB -1.789 61.248 63.200 -0.273 0.000 1.458 39 S HN 0.850 nan 8.310 nan 0.000 0.610 40 H N 2.733 121.839 119.070 0.060 0.000 2.616 40 H HA 0.851 5.406 4.556 -0.001 0.000 0.353 40 H C 0.518 175.855 175.328 0.014 0.000 1.170 40 H CA 0.222 56.292 56.048 0.036 0.000 1.212 40 H CB 1.395 31.171 29.762 0.024 0.000 1.653 40 H HN 0.691 nan 8.280 nan 0.000 0.537 41 N N -0.330 118.452 118.700 0.136 0.000 3.316 41 N HA 0.336 5.075 4.740 -0.001 0.000 0.300 41 N C -1.634 173.940 175.510 0.107 0.000 1.567 41 N CA -0.702 52.401 53.050 0.089 0.000 0.821 41 N CB 1.909 40.404 38.487 0.015 0.000 1.748 41 N HN 0.357 nan 8.380 nan 0.000 0.603 42 V N -0.864 119.059 119.914 0.016 0.000 2.709 42 V HA 0.610 4.729 4.120 -0.001 0.000 0.308 42 V C -1.269 174.706 176.094 -0.199 0.000 1.062 42 V CA -0.419 61.843 62.300 -0.064 0.000 0.901 42 V CB 1.460 33.103 31.823 -0.300 0.000 1.003 42 V HN 0.883 nan 8.190 nan 0.000 0.425 43 E N 4.545 124.586 120.200 -0.266 0.000 2.331 43 E HA 0.753 5.103 4.350 -0.001 0.000 0.275 43 E C -0.598 175.613 176.600 -0.648 0.000 0.895 43 E CA -0.671 55.468 56.400 -0.435 0.000 0.753 43 E CB 2.206 31.705 29.700 -0.336 0.000 1.216 43 E HN 1.045 nan 8.360 nan 0.000 0.434 44 A N 4.380 126.540 122.820 -1.100 0.000 2.462 44 A HA 0.257 4.576 4.320 -0.001 0.000 0.243 44 A C 0.062 177.327 177.584 -0.532 0.000 1.076 44 A CA -0.022 51.439 52.037 -0.959 0.000 0.773 44 A CB -0.018 18.269 19.000 -1.188 0.000 1.010 44 A HN 0.620 nan 8.150 nan 0.000 0.493 45 I N 3.241 123.588 120.570 -0.371 0.000 2.308 45 I HA 0.051 4.220 4.170 -0.001 0.000 0.293 45 I C 1.195 177.194 176.117 -0.196 0.000 1.078 45 I CA -0.093 61.048 61.300 -0.264 0.000 1.292 45 I CB 0.835 38.738 38.000 -0.161 0.000 1.423 45 I HN 0.851 nan 8.210 nan 0.000 0.493 46 K N 3.684 123.974 120.400 -0.184 0.000 2.160 46 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 46 K C 1.278 177.819 176.600 -0.099 0.000 1.047 46 K CA 1.227 57.428 56.287 -0.143 0.000 0.930 46 K CB 0.126 32.555 32.500 -0.118 0.000 0.720 46 K HN 0.532 nan 8.250 nan 0.000 0.450 47 E N 0.169 120.328 120.200 -0.069 0.000 2.481 47 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 47 E C 0.299 176.872 176.600 -0.044 0.000 1.047 47 E CA 0.585 56.959 56.400 -0.043 0.000 0.867 47 E CB 0.281 29.972 29.700 -0.015 0.000 0.858 47 E HN 0.356 nan 8.360 nan 0.000 0.513 48 I N 1.539 122.073 120.570 -0.060 0.000 2.778 48 I HA 0.275 4.444 4.170 -0.001 0.000 0.285 48 I C -0.555 175.498 176.117 -0.106 0.000 1.236 48 I CA -0.088 61.179 61.300 -0.055 0.000 1.089 48 I CB 0.429 38.421 38.000 -0.014 0.000 1.601 48 I HN -0.250 nan 8.210 nan 0.000 0.573 49 L N 4.084 125.215 121.223 -0.154 0.000 2.505 49 L HA 0.545 4.884 4.340 -0.001 0.000 0.259 49 L C -2.570 174.137 176.870 -0.272 0.000 0.952 49 L CA -1.697 52.977 54.840 -0.276 0.000 0.840 49 L CB 3.241 45.174 42.059 -0.209 0.000 1.358 49 L HN 0.096 nan 8.230 nan 0.000 0.409 50 P HA 0.061 nan 4.420 nan 0.000 0.270 50 P C -0.841 176.370 177.300 -0.148 0.000 1.223 50 P CA -0.428 62.526 63.100 -0.243 0.000 0.785 50 P CB 0.396 31.933 31.700 -0.271 0.000 0.923 51 E N 0.856 121.005 120.200 -0.085 0.000 2.502 51 E HA 0.121 4.471 4.350 -0.001 0.000 0.261 51 E C 1.532 178.109 176.600 -0.038 0.000 0.974 51 E CA 1.414 57.783 56.400 -0.052 0.000 0.936 51 E CB -0.364 29.317 29.700 -0.032 0.000 0.926 51 E HN 0.806 nan 8.360 nan 0.000 0.459 52 G N 1.797 110.582 108.800 -0.025 0.000 2.205 52 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.261 52 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.261 52 G C 0.327 175.232 174.900 0.009 0.000 0.980 52 G CA 0.261 45.358 45.100 -0.005 0.000 0.632 52 G HN 0.403 nan 8.290 nan 0.000 0.533 53 V N 2.367 122.278 119.914 -0.006 0.000 2.455 53 V HA 0.359 4.478 4.120 -0.001 0.000 0.273 53 V C 0.630 176.757 176.094 0.055 0.000 1.045 53 V CA -0.752 61.571 62.300 0.038 0.000 0.976 53 V CB 1.480 33.299 31.823 -0.007 0.000 0.993 53 V HN 0.307 nan 8.190 nan 0.000 0.475 54 E N 2.816 123.077 120.200 0.103 0.000 2.373 54 E HA 0.153 4.502 4.350 -0.001 0.000 0.267 54 E C 0.518 177.203 176.600 0.142 0.000 1.032 54 E CA 0.010 56.469 56.400 0.099 0.000 0.889 54 E CB 1.162 30.928 29.700 0.110 0.000 0.984 54 E HN 0.823 nan 8.360 nan 0.000 0.425 55 S N 2.075 117.796 115.700 0.035 0.000 2.576 55 S HA 0.367 4.836 4.470 -0.001 0.000 0.272 55 S C -0.077 174.547 174.600 0.039 0.000 1.352 55 S CA -0.432 57.718 58.200 -0.083 0.000 1.021 55 S CB 0.022 63.136 63.200 -0.144 0.000 0.887 55 S HN 0.396 nan 8.310 nan 0.000 0.542 56 F N -1.762 118.144 119.950 -0.074 0.000 2.626 56 F HA 0.822 5.349 4.527 -0.001 0.000 0.311 56 F C -0.679 174.980 175.800 -0.236 0.000 1.088 56 F CA -1.235 56.694 58.000 -0.119 0.000 0.949 56 F CB 1.909 40.858 39.000 -0.085 0.000 1.322 56 F HN 0.732 nan 8.300 nan 0.000 0.461 57 K N 2.120 122.474 120.400 -0.076 0.000 2.656 57 K HA 0.414 4.734 4.320 -0.001 0.000 0.253 57 K C -1.143 175.366 176.600 -0.153 0.000 1.002 57 K CA -0.406 55.780 56.287 -0.168 0.000 0.880 57 K CB 1.762 34.179 32.500 -0.138 0.000 1.232 57 K HN 1.043 nan 8.250 nan 0.000 0.456 58 S N 2.793 118.351 115.700 -0.236 0.000 2.632 58 S HA 0.352 4.821 4.470 -0.001 0.000 0.267 58 S C -0.083 174.509 174.600 -0.014 0.000 1.276 58 S CA -0.669 57.465 58.200 -0.109 0.000 0.998 58 S CB 1.102 64.249 63.200 -0.089 0.000 0.953 58 S HN 0.536 nan 8.310 nan 0.000 0.547 59 K N 0.949 121.377 120.400 0.047 0.000 2.218 59 K HA 0.295 4.615 4.320 -0.001 0.000 0.276 59 K C 0.027 176.653 176.600 0.042 0.000 1.022 59 K CA -0.613 55.697 56.287 0.037 0.000 0.946 59 K CB 0.359 32.889 32.500 0.050 0.000 1.000 59 K HN 0.514 nan 8.250 nan 0.000 0.468 60 I N 3.954 124.536 120.570 0.020 0.000 2.826 60 I HA -0.220 3.949 4.170 -0.001 0.000 0.295 60 I C 0.679 176.822 176.117 0.043 0.000 1.213 60 I CA 0.943 62.255 61.300 0.020 0.000 1.436 60 I CB -0.406 37.586 38.000 -0.014 0.000 1.348 60 I HN 0.823 nan 8.210 nan 0.000 0.570 61 N N 3.020 121.761 118.700 0.068 0.000 2.965 61 N HA -0.187 4.553 4.740 -0.001 0.000 0.232 61 N C 0.025 175.592 175.510 0.095 0.000 0.913 61 N CA 0.987 54.086 53.050 0.081 0.000 0.981 61 N CB -0.770 37.749 38.487 0.054 0.000 1.077 61 N HN 0.689 nan 8.380 nan 0.000 0.589 62 E N 0.704 120.968 120.200 0.106 0.000 2.216 62 E HA 0.335 4.684 4.350 -0.001 0.000 0.279 62 E C -0.026 176.671 176.600 0.161 0.000 0.997 62 E CA -0.355 56.116 56.400 0.119 0.000 0.817 62 E CB 1.444 31.216 29.700 0.120 0.000 1.096 62 E HN 0.118 nan 8.360 nan 0.000 0.393 63 S N 2.680 118.464 115.700 0.139 0.000 2.549 63 S HA -0.008 4.461 4.470 -0.001 0.000 0.286 63 S C -1.030 173.690 174.600 0.200 0.000 1.314 63 S CA -0.068 58.224 58.200 0.154 0.000 1.062 63 S CB 0.085 63.334 63.200 0.082 0.000 0.865 63 S HN 0.440 nan 8.310 nan 0.000 0.498 64 Y N 3.239 123.615 120.300 0.126 0.000 2.350 64 Y HA 0.416 4.965 4.550 -0.000 0.000 0.338 64 Y C -0.247 175.717 175.900 0.106 0.000 0.961 64 Y CA -0.487 57.681 58.100 0.113 0.000 1.100 64 Y CB 1.732 40.273 38.460 0.135 0.000 1.179 64 Y HN 0.589 nan 8.280 nan 0.000 0.454 65 T N 8.075 122.294 114.554 -0.559 0.000 2.770 65 T HA 0.361 4.711 4.350 -0.001 0.000 0.297 65 T C -1.292 173.078 174.700 -0.549 0.000 0.997 65 T CA -0.379 61.489 62.100 -0.387 0.000 0.949 65 T CB 0.241 68.946 68.868 -0.272 0.000 0.941 65 T HN 0.516 nan 8.240 nan 0.000 0.457 66 L N 4.307 125.361 121.223 -0.283 0.000 2.287 66 L HA 0.544 4.884 4.340 -0.001 0.000 0.287 66 L C -0.048 176.706 176.870 -0.193 0.000 1.022 66 L CA 0.000 54.697 54.840 -0.239 0.000 0.814 66 L CB 1.396 43.397 42.059 -0.096 0.000 1.217 66 L HN 0.458 nan 8.230 nan 0.000 0.420 67 T N 4.926 119.380 114.554 -0.168 0.000 2.728 67 T HA 0.352 4.702 4.350 -0.001 0.000 0.296 67 T C -0.061 174.575 174.700 -0.107 0.000 0.940 67 T CA -0.354 61.674 62.100 -0.120 0.000 1.013 67 T CB 0.704 69.522 68.868 -0.083 0.000 0.912 67 T HN 0.511 nan 8.240 nan 0.000 0.484 68 V N 2.736 122.559 119.914 -0.152 0.000 2.267 68 V HA 0.278 4.398 4.120 -0.001 0.000 0.254 68 V C 1.079 177.166 176.094 -0.012 0.000 1.144 68 V CA -0.370 61.825 62.300 -0.175 0.000 0.992 68 V CB -0.451 31.079 31.823 -0.489 0.000 1.199 68 V HN 0.817 nan 8.190 nan 0.000 0.493 69 T N 2.054 116.648 114.554 0.067 0.000 2.851 69 T HA 0.026 4.376 4.350 -0.001 0.000 0.262 69 T C 0.793 175.553 174.700 0.100 0.000 1.043 69 T CA 1.082 63.221 62.100 0.065 0.000 1.140 69 T CB -0.023 68.878 68.868 0.055 0.000 0.872 69 T HN 0.707 nan 8.240 nan 0.000 0.446 70 E N 2.177 122.483 120.200 0.177 0.000 2.283 70 E HA 0.282 4.631 4.350 -0.001 0.000 0.278 70 E C -2.419 174.299 176.600 0.195 0.000 1.027 70 E CA -2.856 53.633 56.400 0.150 0.000 0.843 70 E CB 0.723 30.484 29.700 0.101 0.000 1.062 70 E HN 0.210 nan 8.360 nan 0.000 0.401 71 P HA 0.361 nan 4.420 nan 0.000 0.274 71 P C 0.134 177.490 177.300 0.093 0.000 1.231 71 P CA 0.014 63.182 63.100 0.114 0.000 0.790 71 P CB 1.071 32.809 31.700 0.064 0.000 0.951 72 G N 0.638 109.508 108.800 0.117 0.000 2.334 72 G HA2 0.053 4.013 3.960 -0.001 0.000 0.315 72 G HA3 0.053 4.013 3.960 -0.001 0.000 0.315 72 G C -1.729 173.247 174.900 0.126 0.000 1.284 72 G CA -0.934 44.203 45.100 0.062 0.000 0.985 72 G HN 0.481 nan 8.290 nan 0.000 0.504 73 L N 0.243 121.502 121.223 0.061 0.000 2.292 73 L HA 0.572 4.911 4.340 -0.001 0.000 0.284 73 L C -0.661 176.251 176.870 0.070 0.000 1.065 73 L CA -0.628 54.284 54.840 0.119 0.000 0.806 73 L CB 1.088 43.200 42.059 0.087 0.000 1.175 73 L HN 0.537 nan 8.230 nan 0.000 0.431 74 Y N 1.167 121.475 120.300 0.013 0.000 2.328 74 Y HA 0.463 5.012 4.550 -0.002 0.000 0.333 74 Y C 0.803 176.704 175.900 0.002 0.000 0.958 74 Y CA -0.867 57.250 58.100 0.029 0.000 1.167 74 Y CB 1.886 40.394 38.460 0.081 0.000 1.151 74 Y HN 0.611 nan 8.280 nan 0.000 0.470 75 G N 2.350 111.203 108.800 0.087 0.000 2.356 75 G HA2 0.522 4.482 3.960 -0.001 0.000 0.298 75 G HA3 0.522 4.482 3.960 -0.001 0.000 0.298 75 G C -0.711 174.143 174.900 -0.077 0.000 1.145 75 G CA -0.529 44.578 45.100 0.013 0.000 0.850 75 G HN 0.580 nan 8.290 nan 0.000 0.487 76 V N -0.232 119.583 119.914 -0.164 0.000 2.914 76 V HA 0.941 5.060 4.120 -0.001 0.000 0.314 76 V C -0.491 175.422 176.094 -0.302 0.000 1.084 76 V CA -1.260 60.846 62.300 -0.324 0.000 0.963 76 V CB 1.848 33.370 31.823 -0.501 0.000 1.025 76 V HN 1.023 nan 8.190 nan 0.000 0.432 77 K N 1.736 121.984 120.400 -0.254 0.000 2.443 77 K HA 0.739 5.058 4.320 -0.001 0.000 0.251 77 K C -1.198 175.498 176.600 0.160 0.000 0.972 77 K CA -0.589 55.673 56.287 -0.041 0.000 0.833 77 K CB 1.987 34.177 32.500 -0.516 0.000 1.317 77 K HN 0.841 nan 8.250 nan 0.000 0.441 78 C N 2.576 122.071 119.300 0.325 0.000 2.285 78 C HA 0.256 4.716 4.460 -0.001 0.000 0.335 78 C C 1.537 176.562 174.990 0.058 0.000 1.267 78 C CA -0.088 59.040 59.018 0.183 0.000 1.762 78 C CB -0.275 27.573 27.740 0.180 0.000 2.365 78 C HN 0.936 nan 8.230 nan 0.000 0.527 79 T N 6.225 120.754 114.554 -0.042 0.000 2.607 79 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 79 T C -0.606 174.064 174.700 -0.050 0.000 1.049 79 T CA 2.405 64.459 62.100 -0.077 0.000 1.162 79 T CB -1.025 67.783 68.868 -0.099 0.000 0.863 79 T HN 0.799 nan 8.240 nan 0.000 0.424 80 P HA -0.035 nan 4.420 nan 0.000 0.226 80 P C 0.279 177.460 177.300 -0.199 0.000 1.153 80 P CA 1.270 64.214 63.100 -0.260 0.000 0.777 80 P CB -0.181 31.223 31.700 -0.495 0.000 0.794 81 H N -3.057 116.088 119.070 0.125 0.000 2.581 81 H HA 0.182 4.737 4.556 -0.001 0.000 0.275 81 H C 1.242 176.700 175.328 0.217 0.000 1.126 81 H CA -0.618 55.515 56.048 0.142 0.000 1.097 81 H CB -0.087 29.757 29.762 0.137 0.000 1.626 81 H HN -0.093 nan 8.280 nan 0.000 0.565 82 F N 1.739 121.763 119.950 0.123 0.000 2.095 82 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 82 F C 2.294 178.144 175.800 0.084 0.000 1.104 82 F CA 1.865 59.922 58.000 0.096 0.000 1.232 82 F CB -0.680 38.348 39.000 0.048 0.000 0.987 82 F HN 0.201 nan 8.300 nan 0.000 0.475 83 G N -0.276 108.568 108.800 0.073 0.000 2.448 83 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.219 83 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.219 83 G C 1.471 176.374 174.900 0.004 0.000 1.127 83 G CA 0.634 45.701 45.100 -0.055 0.000 0.766 83 G HN 0.281 nan 8.290 nan 0.000 0.552 84 M N 0.520 120.174 119.600 0.090 0.000 2.659 84 M HA 0.169 4.649 4.480 -0.001 0.000 0.243 84 M C 1.851 178.198 176.300 0.077 0.000 1.111 84 M CA 0.851 56.198 55.300 0.078 0.000 1.070 84 M CB -0.440 32.218 32.600 0.096 0.000 1.525 84 M HN 0.425 nan 8.290 nan 0.000 0.517 85 G N 1.575 110.434 108.800 0.098 0.000 2.132 85 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.234 85 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.234 85 G C 0.244 175.267 174.900 0.204 0.000 0.989 85 G CA 0.165 45.335 45.100 0.116 0.000 0.676 85 G HN 0.498 nan 8.290 nan 0.000 0.522 86 M N 1.525 121.285 119.600 0.266 0.000 2.821 86 M HA 0.495 4.975 4.480 -0.001 0.000 0.305 86 M C 0.447 177.066 176.300 0.531 0.000 1.466 86 M CA -0.247 55.234 55.300 0.302 0.000 1.526 86 M CB 0.059 32.780 32.600 0.201 0.000 1.321 86 M HN 0.622 nan 8.290 nan 0.000 0.492 87 V N 1.394 121.622 119.914 0.522 0.000 3.007 87 V HA 1.098 5.217 4.120 -0.001 0.000 0.311 87 V C -0.354 175.883 176.094 0.238 0.000 1.120 87 V CA -0.523 62.000 62.300 0.372 0.000 0.980 87 V CB 1.531 33.521 31.823 0.278 0.000 1.033 87 V HN 0.664 nan 8.190 nan 0.000 0.429 88 G N 1.300 110.016 108.800 -0.141 0.000 2.680 88 G HA2 0.766 4.726 3.960 -0.001 0.000 0.290 88 G HA3 0.766 4.726 3.960 -0.001 0.000 0.290 88 G C -2.105 172.760 174.900 -0.059 0.000 1.355 88 G CA -0.891 44.124 45.100 -0.142 0.000 0.903 88 G HN 1.244 nan 8.290 nan 0.000 0.474 89 L N 0.335 121.575 121.223 0.028 0.000 2.436 89 L HA 0.741 5.080 4.340 -0.001 0.000 0.268 89 L C -1.084 175.739 176.870 -0.078 0.000 0.974 89 L CA -0.692 54.186 54.840 0.065 0.000 0.826 89 L CB 2.317 44.505 42.059 0.216 0.000 1.291 89 L HN 0.379 nan 8.230 nan 0.000 0.406 90 V N 4.432 124.302 119.914 -0.073 0.000 2.409 90 V HA 0.471 4.591 4.120 -0.001 0.000 0.291 90 V C -0.334 175.677 176.094 -0.140 0.000 1.020 90 V CA -0.542 61.610 62.300 -0.246 0.000 0.848 90 V CB 1.445 33.135 31.823 -0.221 0.000 0.990 90 V HN 0.823 nan 8.190 nan 0.000 0.430 91 Q N 3.801 123.412 119.800 -0.315 0.000 2.331 91 Q HA 0.559 4.899 4.340 -0.001 0.000 0.257 91 Q C -1.428 174.524 176.000 -0.080 0.000 0.957 91 Q CA -0.412 55.349 55.803 -0.071 0.000 0.923 91 Q CB 1.714 30.492 28.738 0.067 0.000 1.212 91 Q HN 0.629 nan 8.270 nan 0.000 0.443 92 V N 4.660 124.597 119.914 0.037 0.000 2.328 92 V HA 0.664 4.783 4.120 -0.001 0.000 0.278 92 V C 0.530 176.655 176.094 0.052 0.000 1.021 92 V CA 0.280 62.594 62.300 0.023 0.000 0.838 92 V CB 0.341 32.220 31.823 0.093 0.000 0.999 92 V HN 1.057 nan 8.190 nan 0.000 0.447 93 G N 4.252 113.068 108.800 0.027 0.000 2.829 93 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.628 93 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.628 93 G C -0.601 174.327 174.900 0.048 0.000 1.412 93 G CA -0.241 44.881 45.100 0.037 0.000 0.864 93 G HN 0.776 nan 8.290 nan 0.000 0.544 94 D N 0.243 120.669 120.400 0.043 0.000 2.344 94 D HA 0.598 5.237 4.640 -0.001 0.000 0.244 94 D C 1.094 177.421 176.300 0.045 0.000 1.134 94 D CA 1.500 55.527 54.000 0.046 0.000 0.930 94 D CB 0.824 41.646 40.800 0.036 0.000 1.175 94 D HN 2.031 nan 8.370 nan 0.000 0.437 95 A N 1.886 124.733 122.820 0.045 0.000 2.091 95 A HA -0.114 4.205 4.320 -0.001 0.000 0.270 95 A C -2.063 175.545 177.584 0.039 0.000 1.368 95 A CA 0.055 52.115 52.037 0.038 0.000 0.745 95 A CB -1.693 17.324 19.000 0.028 0.000 1.173 95 A HN 0.426 nan 8.150 nan 0.000 0.322 96 P HA 0.249 nan 4.420 nan 0.000 0.271 96 P C 0.579 177.897 177.300 0.030 0.000 1.220 96 P CA -0.011 63.116 63.100 0.046 0.000 0.768 96 P CB 0.777 32.516 31.700 0.065 0.000 0.848 97 E N 1.853 122.064 120.200 0.018 0.000 2.274 97 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 97 E C 1.018 177.620 176.600 0.004 0.000 0.996 97 E CA 0.760 57.166 56.400 0.009 0.000 0.840 97 E CB -0.081 29.620 29.700 0.003 0.000 0.772 97 E HN 0.526 nan 8.360 nan 0.000 0.491 98 N N 0.922 119.623 118.700 0.001 0.000 2.327 98 N HA -0.039 4.700 4.740 -0.001 0.000 0.231 98 N C 1.249 176.765 175.510 0.010 0.000 1.130 98 N CA -0.007 53.041 53.050 -0.004 0.000 0.845 98 N CB 0.281 38.752 38.487 -0.026 0.000 1.073 98 N HN 0.088 nan 8.380 nan 0.000 0.496 99 L N 0.980 122.215 121.223 0.020 0.000 2.012 99 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 99 L C 1.266 178.149 176.870 0.021 0.000 1.073 99 L CA 1.986 56.843 54.840 0.028 0.000 0.748 99 L CB -0.582 41.495 42.059 0.029 0.000 0.891 99 L HN 0.004 nan 8.230 nan 0.000 0.431 100 D N -0.240 120.168 120.400 0.013 0.000 2.117 100 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 100 D C 2.216 178.521 176.300 0.009 0.000 0.987 100 D CA 1.510 55.516 54.000 0.010 0.000 0.829 100 D CB -0.250 40.553 40.800 0.006 0.000 0.961 100 D HN 0.508 nan 8.370 nan 0.000 0.460 101 A N 1.036 123.859 122.820 0.006 0.000 1.908 101 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 101 A C 2.314 179.904 177.584 0.010 0.000 1.181 101 A CA 2.372 54.410 52.037 0.003 0.000 0.627 101 A CB -0.733 18.262 19.000 -0.008 0.000 0.818 101 A HN 0.246 nan 8.150 nan 0.000 0.445 102 A N -0.443 122.387 122.820 0.017 0.000 1.969 102 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 102 A C 2.080 179.684 177.584 0.034 0.000 1.169 102 A CA 1.716 53.771 52.037 0.030 0.000 0.635 102 A CB -0.364 18.662 19.000 0.044 0.000 0.810 102 A HN 0.558 nan 8.150 nan 0.000 0.445 103 K N -0.722 119.694 120.400 0.026 0.000 2.148 103 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 103 K C 1.849 178.460 176.600 0.019 0.000 1.050 103 K CA 1.675 57.975 56.287 0.023 0.000 0.942 103 K CB -0.117 32.393 32.500 0.017 0.000 0.724 103 K HN 0.709 nan 8.250 nan 0.000 0.446 104 T N -2.339 112.224 114.554 0.017 0.000 3.001 104 T HA 0.308 4.657 4.350 -0.001 0.000 0.251 104 T C 0.701 175.411 174.700 0.016 0.000 1.040 104 T CA -0.290 61.818 62.100 0.013 0.000 0.985 104 T CB 0.245 69.118 68.868 0.008 0.000 1.011 104 T HN 0.061 nan 8.240 nan 0.000 0.509 105 A N 2.822 125.656 122.820 0.022 0.000 2.567 105 A HA 0.312 4.631 4.320 -0.001 0.000 0.240 105 A C 0.470 178.076 177.584 0.037 0.000 1.053 105 A CA -0.080 51.975 52.037 0.030 0.000 0.755 105 A CB 0.078 19.101 19.000 0.039 0.000 0.978 105 A HN 0.303 nan 8.150 nan 0.000 0.507 106 K N 2.247 122.668 120.400 0.034 0.000 2.350 106 K HA 0.458 4.778 4.320 -0.001 0.000 0.279 106 K C 0.081 176.709 176.600 0.048 0.000 1.027 106 K CA 0.467 56.769 56.287 0.026 0.000 0.969 106 K CB 0.684 33.194 32.500 0.017 0.000 0.954 106 K HN 0.904 nan 8.250 nan 0.000 0.474 107 M N -0.160 119.432 119.600 -0.013 0.000 2.895 107 M HA 0.398 4.877 4.480 -0.001 0.000 0.271 107 M C -2.930 173.223 176.300 -0.246 0.000 1.174 107 M CA -1.971 53.254 55.300 -0.125 0.000 0.816 107 M CB 1.177 33.767 32.600 -0.018 0.000 1.647 107 M HN 0.055 nan 8.290 nan 0.000 0.506 108 P HA 0.133 nan 4.420 nan 0.000 0.268 108 P C -0.028 177.155 177.300 -0.195 0.000 1.208 108 P CA -0.136 62.769 63.100 -0.324 0.000 0.777 108 P CB 0.667 32.104 31.700 -0.438 0.000 0.875 109 K N 2.424 122.754 120.400 -0.118 0.000 2.059 109 K HA -0.258 4.061 4.320 -0.001 0.000 0.212 109 K C 1.777 178.345 176.600 -0.053 0.000 1.050 109 K CA 1.880 58.126 56.287 -0.068 0.000 0.927 109 K CB -0.105 32.366 32.500 -0.047 0.000 0.714 109 K HN 0.261 nan 8.250 nan 0.000 0.447 110 K N -0.399 119.969 120.400 -0.053 0.000 2.148 110 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 110 K C 1.890 178.489 176.600 -0.003 0.000 1.050 110 K CA 0.958 57.233 56.287 -0.019 0.000 0.942 110 K CB -0.067 32.428 32.500 -0.008 0.000 0.724 110 K HN 0.270 nan 8.250 nan 0.000 0.446 111 A N 1.311 124.106 122.820 -0.042 0.000 1.902 111 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 111 A C 2.046 179.652 177.584 0.037 0.000 1.181 111 A CA 1.535 53.580 52.037 0.014 0.000 0.623 111 A CB -0.492 18.450 19.000 -0.096 0.000 0.818 111 A HN 0.227 nan 8.150 nan 0.000 0.443 112 R N 0.555 121.050 120.500 -0.007 0.000 2.096 112 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 112 R C 1.767 178.081 176.300 0.024 0.000 1.127 112 R CA 2.109 58.217 56.100 0.013 0.000 0.968 112 R CB -0.784 29.511 30.300 -0.009 0.000 0.861 112 R HN 0.691 nan 8.270 nan 0.000 0.440 113 E N -0.292 119.918 120.200 0.016 0.000 2.051 113 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 113 E C 2.189 178.812 176.600 0.038 0.000 0.991 113 E CA 1.516 57.928 56.400 0.021 0.000 0.799 113 E CB -0.099 29.610 29.700 0.015 0.000 0.748 113 E HN 0.310 nan 8.360 nan 0.000 0.449 114 R N -0.203 120.330 120.500 0.056 0.000 2.115 114 R HA -0.048 4.291 4.340 -0.001 0.000 0.226 114 R C 2.233 178.587 176.300 0.090 0.000 1.100 114 R CA 1.002 57.149 56.100 0.079 0.000 0.980 114 R CB -0.154 30.210 30.300 0.106 0.000 0.875 114 R HN 0.126 nan 8.270 nan 0.000 0.445 115 M N 1.218 120.873 119.600 0.090 0.000 2.132 115 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 115 M C 0.909 177.249 176.300 0.067 0.000 1.065 115 M CA 1.748 57.103 55.300 0.092 0.000 1.122 115 M CB -0.148 32.509 32.600 0.095 0.000 1.365 115 M HN -0.079 nan 8.290 nan 0.000 0.411 116 D N 0.145 120.573 120.400 0.047 0.000 2.144 116 D HA -0.080 4.559 4.640 -0.001 0.000 0.199 116 D C 1.967 178.277 176.300 0.017 0.000 0.984 116 D CA 1.697 55.714 54.000 0.028 0.000 0.834 116 D CB -0.361 40.450 40.800 0.019 0.000 0.955 116 D HN 0.492 nan 8.370 nan 0.000 0.465 117 A N 0.833 123.668 122.820 0.025 0.000 1.898 117 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 117 A C 2.080 179.664 177.584 -0.001 0.000 1.181 117 A CA 1.462 53.507 52.037 0.012 0.000 0.620 117 A CB -0.492 18.525 19.000 0.028 0.000 0.819 117 A HN 0.194 nan 8.150 nan 0.000 0.442 118 E N -0.131 120.093 120.200 0.040 0.000 2.072 118 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 118 E C 1.832 178.419 176.600 -0.023 0.000 0.985 118 E CA 1.008 57.445 56.400 0.061 0.000 0.801 118 E CB -0.286 29.519 29.700 0.175 0.000 0.750 118 E HN 0.600 nan 8.360 nan 0.000 0.452 119 L N 0.557 121.787 121.223 0.013 0.000 2.265 119 L HA -0.164 4.175 4.340 -0.001 0.000 0.215 119 L C 2.390 179.207 176.870 -0.088 0.000 1.117 119 L CA 0.666 55.503 54.840 -0.005 0.000 0.782 119 L CB -0.352 41.722 42.059 0.026 0.000 0.914 119 L HN 0.163 nan 8.230 nan 0.000 0.441 120 A N -0.905 121.850 122.820 -0.108 0.000 2.125 120 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 120 A C 2.110 179.560 177.584 -0.224 0.000 1.156 120 A CA 1.066 53.027 52.037 -0.125 0.000 0.671 120 A CB -0.184 18.763 19.000 -0.089 0.000 0.794 120 A HN 0.392 nan 8.150 nan 0.000 0.459 121 Q N -0.343 119.196 119.800 -0.435 0.000 2.432 121 Q HA 0.109 4.449 4.340 -0.001 0.000 0.205 121 Q C 0.357 175.957 176.000 -0.667 0.000 0.945 121 Q CA 0.106 55.472 55.803 -0.729 0.000 0.924 121 Q CB -0.409 27.459 28.738 -1.450 0.000 1.016 121 Q HN 0.401 nan 8.270 nan 0.000 0.503 122 V N 3.994 123.687 119.914 -0.369 0.000 2.617 122 V HA -0.067 4.053 4.120 -0.001 0.000 0.304 122 V C 0.690 176.780 176.094 -0.007 0.000 1.040 122 V CA 0.364 62.644 62.300 -0.033 0.000 1.149 122 V CB -0.199 31.658 31.823 0.056 0.000 0.914 122 V HN 0.438 nan 8.190 nan 0.000 0.487 123 N N 0.000 118.746 118.700 0.077 0.000 1.763 123 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 123 N CA 0.000 53.081 53.050 0.052 0.000 0.885 123 N CB 0.000 38.520 38.487 0.056 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667