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 3ota_1_R DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.013 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 V N 3.455 123.380 119.914 0.018 0.000 3.263 3 V HA 0.437 4.557 4.120 -0.000 0.000 0.248 3 V C 0.815 176.916 176.094 0.011 0.000 1.145 3 V CA 1.174 63.482 62.300 0.013 0.000 1.107 3 V CB 0.907 32.738 31.823 0.014 0.000 0.797 3 V HN 0.876 nan 8.190 nan 0.000 0.467 4 G N -0.134 108.675 108.800 0.014 0.000 2.667 4 G HA2 0.564 4.524 3.960 -0.000 0.000 0.294 4 G HA3 0.564 4.524 3.960 -0.000 0.000 0.294 4 G C -2.364 172.541 174.900 0.008 0.000 1.467 4 G CA -0.410 44.695 45.100 0.009 0.000 0.852 4 G HN 0.020 nan 8.290 nan 0.000 0.521 5 L N 0.793 122.015 121.223 -0.001 0.000 2.431 5 L HA 0.953 5.293 4.340 -0.000 0.000 0.266 5 L C -0.053 176.806 176.870 -0.018 0.000 0.978 5 L CA -0.180 54.657 54.840 -0.006 0.000 0.822 5 L CB 2.191 44.247 42.059 -0.006 0.000 1.310 5 L HN 1.143 nan 8.230 nan 0.000 0.409 6 G N 1.226 110.010 108.800 -0.026 0.000 2.667 6 G HA2 0.626 4.586 3.960 -0.000 0.000 0.298 6 G HA3 0.626 4.586 3.960 -0.000 0.000 0.298 6 G C -1.600 173.275 174.900 -0.042 0.000 1.377 6 G CA -0.406 44.668 45.100 -0.044 0.000 0.964 6 G HN 0.674 nan 8.290 nan 0.000 0.493 7 T N -0.308 114.222 114.554 -0.040 0.000 2.900 7 T HA 0.641 4.991 4.350 -0.000 0.000 0.303 7 T C -2.041 172.643 174.700 -0.027 0.000 1.142 7 T CA -0.452 61.631 62.100 -0.030 0.000 1.007 7 T CB 2.298 71.156 68.868 -0.018 0.000 1.156 7 T HN 0.635 nan 8.240 nan 0.000 0.490 8 D N 1.557 121.950 120.400 -0.011 0.000 2.837 8 D HA 0.558 5.198 4.640 -0.000 0.000 0.220 8 D C -1.538 174.792 176.300 0.050 0.000 1.236 8 D CA -0.458 53.550 54.000 0.012 0.000 0.838 8 D CB 1.657 42.452 40.800 -0.008 0.000 1.647 8 D HN 0.579 nan 8.370 nan 0.000 0.486 9 I N 2.020 122.637 120.570 0.079 0.000 2.465 9 I HA 0.826 4.996 4.170 -0.000 0.000 0.291 9 I C -1.523 174.710 176.117 0.194 0.000 1.014 9 I CA -0.584 60.784 61.300 0.113 0.000 1.093 9 I CB 1.433 39.462 38.000 0.049 0.000 1.267 9 I HN 0.523 nan 8.210 nan 0.000 0.431 10 A N 6.064 129.033 122.820 0.249 0.000 2.356 10 A HA 0.450 4.769 4.320 -0.000 0.000 0.310 10 A C -0.818 176.924 177.584 0.264 0.000 1.075 10 A CA -0.598 51.599 52.037 0.266 0.000 0.746 10 A CB 1.250 20.430 19.000 0.300 0.000 1.221 10 A HN 0.779 nan 8.150 nan 0.000 0.443 11 E N 2.735 123.054 120.200 0.198 0.000 2.180 11 E HA 0.267 4.617 4.350 -0.000 0.000 0.283 11 E C 0.340 176.920 176.600 -0.033 0.000 1.061 11 E CA -0.327 56.099 56.400 0.044 0.000 0.861 11 E CB 0.330 30.056 29.700 0.042 0.000 1.056 11 E HN 0.628 nan 8.360 nan 0.000 0.407 12 I N 3.998 124.523 120.570 -0.075 0.000 2.286 12 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 12 I C 2.304 178.406 176.117 -0.025 0.000 1.115 12 I CA 1.150 62.435 61.300 -0.024 0.000 1.392 12 I CB -0.229 37.757 38.000 -0.024 0.000 1.065 12 I HN 0.690 nan 8.210 nan 0.000 0.418 13 E N 1.313 121.485 120.200 -0.046 0.000 2.153 13 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 13 E C 2.311 178.885 176.600 -0.044 0.000 0.988 13 E CA 1.093 57.475 56.400 -0.030 0.000 0.811 13 E CB 0.085 29.767 29.700 -0.031 0.000 0.746 13 E HN 0.381 nan 8.360 nan 0.000 0.466 14 R N -0.309 120.155 120.500 -0.060 0.000 2.092 14 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 14 R C 2.376 178.603 176.300 -0.122 0.000 1.119 14 R CA 1.168 57.215 56.100 -0.088 0.000 0.970 14 R CB -0.008 30.242 30.300 -0.084 0.000 0.864 14 R HN 0.099 nan 8.270 nan 0.000 0.440 15 V N 0.995 120.861 119.914 -0.079 0.000 2.358 15 V HA -0.207 3.912 4.120 -0.000 0.000 0.246 15 V C 1.882 178.004 176.094 0.045 0.000 1.047 15 V CA 1.761 64.054 62.300 -0.012 0.000 1.035 15 V CB -0.368 31.482 31.823 0.045 0.000 0.658 15 V HN 0.335 nan 8.190 nan 0.000 0.452 16 E N 0.069 120.288 120.200 0.032 0.000 2.077 16 E HA -0.241 4.108 4.350 -0.000 0.000 0.193 16 E C 2.302 178.907 176.600 0.009 0.000 0.989 16 E CA 1.272 57.698 56.400 0.044 0.000 0.800 16 E CB -0.156 29.562 29.700 0.029 0.000 0.746 16 E HN 0.552 nan 8.360 nan 0.000 0.452 17 K N 0.401 120.780 120.400 -0.036 0.000 2.057 17 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 17 K C 2.184 178.726 176.600 -0.097 0.000 1.049 17 K CA 1.052 57.304 56.287 -0.058 0.000 0.931 17 K CB -0.120 32.337 32.500 -0.071 0.000 0.714 17 K HN 0.053 nan 8.250 nan 0.000 0.440 18 A N 1.330 124.038 122.820 -0.186 0.000 1.933 18 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 18 A C 2.089 179.585 177.584 -0.147 0.000 1.175 18 A CA 1.232 53.059 52.037 -0.350 0.000 0.628 18 A CB -0.580 17.872 19.000 -0.912 0.000 0.814 18 A HN 0.163 nan 8.150 nan 0.000 0.444 19 L N -0.911 120.342 121.223 0.050 0.000 2.093 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 19 L C 3.054 179.983 176.870 0.098 0.000 1.085 19 L CA 0.985 55.937 54.840 0.187 0.000 0.755 19 L CB -0.482 41.726 42.059 0.248 0.000 0.904 19 L HN 0.443 nan 8.230 nan 0.000 0.435 20 A N -0.047 122.799 122.820 0.044 0.000 2.019 20 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 20 A C 2.349 179.940 177.584 0.012 0.000 1.164 20 A CA 1.385 53.437 52.037 0.025 0.000 0.644 20 A CB -0.311 18.692 19.000 0.006 0.000 0.805 20 A HN 0.370 nan 8.150 nan 0.000 0.449 21 R N -1.566 118.929 120.500 -0.008 0.000 2.087 21 R HA 0.143 4.483 4.340 -0.000 0.000 0.216 21 R C 1.671 177.974 176.300 0.005 0.000 1.114 21 R CA 1.295 57.386 56.100 -0.016 0.000 1.002 21 R CB -0.044 30.227 30.300 -0.049 0.000 0.903 21 R HN 0.394 nan 8.270 nan 0.000 0.445 22 S N -0.606 115.104 115.700 0.017 0.000 2.526 22 S HA 0.225 4.695 4.470 -0.000 0.000 0.220 22 S C 0.877 175.550 174.600 0.120 0.000 1.017 22 S CA 0.240 58.473 58.200 0.056 0.000 0.930 22 S CB 1.177 64.401 63.200 0.039 0.000 0.856 22 S HN 0.606 nan 8.310 nan 0.000 0.497 23 G N 3.016 111.906 108.800 0.150 0.000 2.685 23 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.329 23 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.329 23 G C 0.636 175.660 174.900 0.206 0.000 1.271 23 G CA 0.847 46.057 45.100 0.183 0.000 1.003 23 G HN 0.392 nan 8.290 nan 0.000 0.549 24 E N 1.403 121.708 120.200 0.175 0.000 2.204 24 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 24 E C 2.434 179.097 176.600 0.105 0.000 0.990 24 E CA 1.138 57.635 56.400 0.162 0.000 0.821 24 E CB -0.369 29.436 29.700 0.174 0.000 0.750 24 E HN 0.499 nan 8.360 nan 0.000 0.477 25 N N 0.574 119.343 118.700 0.116 0.000 2.120 25 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 25 N C 1.662 177.252 175.510 0.134 0.000 1.024 25 N CA 0.724 53.838 53.050 0.107 0.000 0.852 25 N CB -0.494 38.053 38.487 0.100 0.000 1.003 25 N HN 0.164 nan 8.380 nan 0.000 0.424 26 F N 1.792 121.736 119.950 -0.010 0.000 2.084 26 F HA 0.056 4.583 4.527 -0.000 0.000 0.296 26 F C 2.235 177.979 175.800 -0.094 0.000 1.111 26 F CA 1.132 59.104 58.000 -0.047 0.000 1.224 26 F CB -0.771 38.198 39.000 -0.050 0.000 0.991 26 F HN 0.014 nan 8.300 nan 0.000 0.471 27 A N 0.774 123.404 122.820 -0.316 0.000 1.902 27 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 27 A C 2.383 179.713 177.584 -0.423 0.000 1.181 27 A CA 1.663 53.338 52.037 -0.603 0.000 0.623 27 A CB -0.767 17.843 19.000 -0.651 0.000 0.818 27 A HN 0.453 nan 8.150 nan 0.000 0.443 28 R N -1.063 119.329 120.500 -0.180 0.000 2.189 28 R HA -0.032 4.308 4.340 -0.000 0.000 0.223 28 R C 2.356 178.700 176.300 0.073 0.000 1.092 28 R CA 1.113 57.187 56.100 -0.042 0.000 0.989 28 R CB -0.207 30.114 30.300 0.036 0.000 0.876 28 R HN 0.484 nan 8.270 nan 0.000 0.457 29 R N 0.103 120.582 120.500 -0.036 0.000 2.092 29 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 29 R C 1.915 178.177 176.300 -0.064 0.000 1.119 29 R CA 0.975 57.052 56.100 -0.039 0.000 0.970 29 R CB 0.085 30.371 30.300 -0.023 0.000 0.864 29 R HN 0.117 nan 8.270 nan 0.000 0.440 30 I N 0.366 120.783 120.570 -0.255 0.000 2.585 30 I HA 0.018 4.188 4.170 -0.000 0.000 0.254 30 I C 0.888 176.996 176.117 -0.015 0.000 1.129 30 I CA 0.742 61.833 61.300 -0.349 0.000 1.455 30 I CB -0.445 37.207 38.000 -0.581 0.000 1.111 30 I HN 0.028 nan 8.210 nan 0.000 0.433 31 L N 1.361 122.544 121.223 -0.067 0.000 2.322 31 L HA 0.290 4.630 4.340 -0.000 0.000 0.279 31 L C 0.842 177.604 176.870 -0.181 0.000 1.036 31 L CA -0.522 54.267 54.840 -0.085 0.000 0.807 31 L CB 1.534 43.464 42.059 -0.215 0.000 1.226 31 L HN 0.162 nan 8.230 nan 0.000 0.433 32 T N -2.853 111.576 114.554 -0.209 0.000 2.726 32 T HA 0.043 4.392 4.350 -0.000 0.000 0.294 32 T C 0.738 175.298 174.700 -0.233 0.000 1.013 32 T CA -0.620 61.257 62.100 -0.370 0.000 0.996 32 T CB 0.869 69.622 68.868 -0.192 0.000 1.016 32 T HN 0.511 nan 8.240 nan 0.000 0.529 33 D N 0.463 120.744 120.400 -0.200 0.000 2.117 33 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 33 D C 2.467 178.733 176.300 -0.058 0.000 0.987 33 D CA 1.852 55.790 54.000 -0.104 0.000 0.829 33 D CB -0.627 40.132 40.800 -0.068 0.000 0.961 33 D HN 0.727 nan 8.370 nan 0.000 0.460 34 S N 0.658 116.332 115.700 -0.044 0.000 2.368 34 S HA -0.166 4.303 4.470 -0.000 0.000 0.225 34 S C 1.805 176.417 174.600 0.021 0.000 1.030 34 S CA 0.981 59.178 58.200 -0.004 0.000 0.999 34 S CB -0.337 62.865 63.200 0.003 0.000 0.844 34 S HN 0.279 nan 8.310 nan 0.000 0.459 35 E N 0.619 120.832 120.200 0.021 0.000 2.152 35 E HA 0.009 4.358 4.350 -0.000 0.000 0.192 35 E C 1.945 178.574 176.600 0.048 0.000 0.983 35 E CA 0.780 57.238 56.400 0.097 0.000 0.818 35 E CB -0.289 29.475 29.700 0.106 0.000 0.758 35 E HN 0.376 nan 8.360 nan 0.000 0.467 36 L N 1.585 122.764 121.223 -0.074 0.000 2.191 36 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 36 L C 1.959 178.670 176.870 -0.265 0.000 1.103 36 L CA 1.626 56.334 54.840 -0.220 0.000 0.769 36 L CB -0.155 41.765 42.059 -0.231 0.000 0.908 36 L HN 0.000 nan 8.230 nan 0.000 0.438 37 E N -0.466 119.687 120.200 -0.078 0.000 2.072 37 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 37 E C 2.073 178.665 176.600 -0.013 0.000 0.985 37 E CA 1.376 57.779 56.400 0.005 0.000 0.801 37 E CB -0.237 29.487 29.700 0.040 0.000 0.750 37 E HN 0.692 nan 8.360 nan 0.000 0.452 38 Q N -0.127 119.673 119.800 0.001 0.000 2.119 38 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 38 Q C 2.078 177.876 176.000 -0.336 0.000 0.972 38 Q CA 1.033 56.827 55.803 -0.015 0.000 0.847 38 Q CB -0.387 28.481 28.738 0.216 0.000 0.903 38 Q HN 0.192 nan 8.270 nan 0.000 0.433 39 F N 1.526 121.049 119.950 -0.711 0.000 2.095 39 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 39 F C 1.876 177.358 175.800 -0.529 0.000 1.104 39 F CA 1.932 59.273 58.000 -1.099 0.000 1.232 39 F CB -0.360 38.197 39.000 -0.738 0.000 0.987 39 F HN 0.094 nan 8.300 nan 0.000 0.475 40 H N -0.826 118.050 119.070 -0.323 0.000 2.456 40 H HA -0.047 4.508 4.556 -0.000 0.000 0.296 40 H C 2.209 177.355 175.328 -0.303 0.000 1.079 40 H CA 0.577 56.434 56.048 -0.318 0.000 1.322 40 H CB -0.141 29.562 29.762 -0.097 0.000 1.388 40 H HN 0.396 nan 8.280 nan 0.000 0.538 41 A N 0.406 123.142 122.820 -0.140 0.000 2.072 41 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 41 A C 1.431 178.919 177.584 -0.161 0.000 1.156 41 A CA 0.138 52.105 52.037 -0.116 0.000 0.701 41 A CB 0.020 18.983 19.000 -0.062 0.000 0.816 41 A HN 0.242 nan 8.150 nan 0.000 0.458 42 S N -0.453 115.080 115.700 -0.278 0.000 2.572 42 S HA 0.204 4.674 4.470 -0.000 0.000 0.279 42 S C 0.709 175.195 174.600 -0.191 0.000 1.341 42 S CA -0.133 57.936 58.200 -0.219 0.000 1.043 42 S CB 0.528 63.547 63.200 -0.301 0.000 0.887 42 S HN 0.425 nan 8.310 nan 0.000 0.516 43 K N 1.996 122.334 120.400 -0.103 0.000 2.372 43 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 43 K C 0.009 176.574 176.600 -0.059 0.000 1.022 43 K CA 0.144 56.381 56.287 -0.084 0.000 1.125 43 K CB 0.412 32.880 32.500 -0.053 0.000 0.855 43 K HN 0.575 nan 8.250 nan 0.000 0.524 44 Q N 0.536 120.311 119.800 -0.041 0.000 2.928 44 Q HA 0.154 4.494 4.340 -0.000 0.000 0.353 44 Q C 0.100 176.124 176.000 0.040 0.000 0.870 44 Q CA -0.122 55.685 55.803 0.007 0.000 0.963 44 Q CB 1.175 29.938 28.738 0.041 0.000 1.419 44 Q HN 0.174 nan 8.270 nan 0.000 0.396 45 Q N -0.158 119.613 119.800 -0.050 0.000 2.124 45 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 45 Q C 1.936 178.090 176.000 0.257 0.000 0.977 45 Q CA 1.550 57.313 55.803 -0.067 0.000 0.850 45 Q CB 0.077 28.535 28.738 -0.467 0.000 0.901 45 Q HN 0.660 nan 8.270 nan 0.000 0.429 46 G N 1.094 110.002 108.800 0.181 0.000 2.418 46 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.217 46 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.217 46 G C 1.358 176.372 174.900 0.191 0.000 1.158 46 G CA 0.534 45.752 45.100 0.197 0.000 0.771 46 G HN 0.207 nan 8.290 nan 0.000 0.545 47 R N -0.733 119.862 120.500 0.159 0.000 2.075 47 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 47 R C 2.335 178.753 176.300 0.197 0.000 1.126 47 R CA 1.129 57.312 56.100 0.137 0.000 0.963 47 R CB -0.669 29.686 30.300 0.092 0.000 0.858 47 R HN 0.429 nan 8.270 nan 0.000 0.435 48 F N 1.589 121.603 119.950 0.106 0.000 2.095 48 F HA -0.262 4.264 4.527 -0.000 0.000 0.298 48 F C 2.108 178.008 175.800 0.166 0.000 1.104 48 F CA 1.308 59.394 58.000 0.143 0.000 1.232 48 F CB -0.145 38.958 39.000 0.171 0.000 0.987 48 F HN -0.042 nan 8.300 nan 0.000 0.475 49 L N 0.703 122.264 121.223 0.563 0.000 2.093 49 L HA -0.005 4.334 4.340 -0.000 0.000 0.208 49 L C 2.437 179.406 176.870 0.165 0.000 1.085 49 L CA 1.887 56.916 54.840 0.314 0.000 0.755 49 L CB -1.361 40.814 42.059 0.194 0.000 0.904 49 L HN 0.195 nan 8.230 nan 0.000 0.435 50 A N -0.709 122.208 122.820 0.161 0.000 1.902 50 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 50 A C 2.348 180.026 177.584 0.156 0.000 1.181 50 A CA 1.864 53.987 52.037 0.142 0.000 0.623 50 A CB -0.459 18.606 19.000 0.107 0.000 0.818 50 A HN 0.476 nan 8.150 nan 0.000 0.443 51 K N -0.866 119.584 120.400 0.084 0.000 2.057 51 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 51 K C 2.280 178.886 176.600 0.011 0.000 1.049 51 K CA 1.153 57.458 56.287 0.031 0.000 0.931 51 K CB -0.146 32.330 32.500 -0.039 0.000 0.714 51 K HN 0.245 nan 8.250 nan 0.000 0.440 52 R N 0.163 120.652 120.500 -0.019 0.000 2.092 52 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 52 R C 2.151 178.491 176.300 0.067 0.000 1.119 52 R CA 1.054 57.146 56.100 -0.013 0.000 0.970 52 R CB -0.787 29.499 30.300 -0.023 0.000 0.864 52 R HN 0.224 nan 8.270 nan 0.000 0.440 53 F N 1.661 121.587 119.950 -0.039 0.000 2.095 53 F HA -0.210 4.316 4.527 -0.000 0.000 0.298 53 F C 2.325 178.162 175.800 0.062 0.000 1.104 53 F CA 1.637 59.631 58.000 -0.009 0.000 1.232 53 F CB -0.347 38.639 39.000 -0.022 0.000 0.987 53 F HN 0.054 nan 8.300 nan 0.000 0.475 54 A N 0.243 123.177 122.820 0.189 0.000 1.902 54 A HA -0.080 4.239 4.320 -0.000 0.000 0.217 54 A C 2.396 179.952 177.584 -0.047 0.000 1.181 54 A CA 1.843 53.925 52.037 0.075 0.000 0.623 54 A CB -1.591 17.482 19.000 0.120 0.000 0.818 54 A HN 0.506 nan 8.150 nan 0.000 0.443 55 A N -0.163 122.630 122.820 -0.046 0.000 1.902 55 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 55 A C 2.130 179.590 177.584 -0.206 0.000 1.181 55 A CA 1.852 53.831 52.037 -0.097 0.000 0.623 55 A CB -0.417 18.539 19.000 -0.074 0.000 0.818 55 A HN 0.557 nan 8.150 nan 0.000 0.443 56 K N -0.450 119.819 120.400 -0.218 0.000 2.103 56 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 56 K C 1.956 178.205 176.600 -0.584 0.000 1.052 56 K CA 1.243 57.265 56.287 -0.441 0.000 0.945 56 K CB -0.149 32.305 32.500 -0.076 0.000 0.722 56 K HN 0.573 nan 8.250 nan 0.000 0.443 57 E N 0.904 120.875 120.200 -0.381 0.000 2.051 57 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 57 E C 2.158 178.579 176.600 -0.298 0.000 0.991 57 E CA 1.087 57.267 56.400 -0.367 0.000 0.799 57 E CB -0.131 29.377 29.700 -0.320 0.000 0.748 57 E HN 0.297 nan 8.360 nan 0.000 0.449 58 A N 1.755 124.437 122.820 -0.230 0.000 1.908 58 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 58 A C 2.439 179.894 177.584 -0.216 0.000 1.181 58 A CA 1.972 53.907 52.037 -0.170 0.000 0.627 58 A CB -0.669 18.264 19.000 -0.112 0.000 0.818 58 A HN 0.299 nan 8.150 nan 0.000 0.445 59 A N 0.223 122.836 122.820 -0.345 0.000 1.902 59 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 59 A C 2.528 179.916 177.584 -0.326 0.000 1.181 59 A CA 2.461 54.278 52.037 -0.366 0.000 0.623 59 A CB -1.006 17.635 19.000 -0.598 0.000 0.818 59 A HN 1.090 nan 8.150 nan 0.000 0.443 60 S N -0.216 115.178 115.700 -0.510 0.000 2.402 60 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 60 S C 1.797 176.335 174.600 -0.103 0.000 1.021 60 S CA 1.428 59.504 58.200 -0.207 0.000 0.974 60 S CB -0.311 62.719 63.200 -0.283 0.000 0.800 60 S HN 0.614 nan 8.310 nan 0.000 0.484 61 K N 1.400 121.721 120.400 -0.133 0.000 2.103 61 K HA 0.216 4.536 4.320 -0.000 0.000 0.204 61 K C 2.514 179.086 176.600 -0.046 0.000 1.052 61 K CA 0.953 57.194 56.287 -0.077 0.000 0.945 61 K CB -0.456 31.998 32.500 -0.076 0.000 0.722 61 K HN 0.480 nan 8.250 nan 0.000 0.443 62 A N 1.324 124.114 122.820 -0.050 0.000 1.972 62 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 62 A C 2.002 179.589 177.584 0.004 0.000 1.169 62 A CA 1.142 53.168 52.037 -0.019 0.000 0.635 62 A CB -0.512 18.479 19.000 -0.015 0.000 0.810 62 A HN 0.169 nan 8.150 nan 0.000 0.446 63 L N -1.626 119.609 121.223 0.020 0.000 2.291 63 L HA 0.063 4.402 4.340 -0.000 0.000 0.214 63 L C 1.872 178.750 176.870 0.014 0.000 1.120 63 L CA 0.767 55.629 54.840 0.037 0.000 0.799 63 L CB -0.210 41.898 42.059 0.083 0.000 0.925 63 L HN 0.612 nan 8.230 nan 0.000 0.446 64 G N -0.598 108.202 108.800 -0.000 0.000 2.157 64 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.239 64 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.239 64 G C 0.830 175.724 174.900 -0.009 0.000 0.982 64 G CA 0.676 45.772 45.100 -0.007 0.000 0.650 64 G HN 0.369 nan 8.290 nan 0.000 0.527 65 T N -2.410 112.139 114.554 -0.008 0.000 2.978 65 T HA 0.528 4.877 4.350 -0.000 0.000 0.248 65 T C 2.191 176.873 174.700 -0.030 0.000 1.018 65 T CA 1.474 63.565 62.100 -0.014 0.000 1.026 65 T CB 0.749 69.613 68.868 -0.007 0.000 1.032 65 T HN 2.279 nan 8.240 nan 0.000 0.485 66 G N 2.306 111.080 108.800 -0.045 0.000 2.645 66 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.246 66 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.246 66 G C -0.356 174.481 174.900 -0.105 0.000 1.322 66 G CA -0.292 44.758 45.100 -0.085 0.000 0.898 66 G HN 0.508 nan 8.290 nan 0.000 0.573 67 I N 2.345 122.815 120.570 -0.167 0.000 2.243 67 I HA 0.571 4.740 4.170 -0.000 0.000 0.297 67 I C 1.019 177.072 176.117 -0.105 0.000 1.161 67 I CA 1.009 62.181 61.300 -0.213 0.000 1.298 67 I CB -1.075 36.676 38.000 -0.416 0.000 1.475 67 I HN 1.420 nan 8.210 nan 0.000 0.561 68 A N 4.924 127.703 122.820 -0.069 0.000 2.544 68 A HA 0.541 4.861 4.320 -0.000 0.000 0.291 68 A C -0.205 177.360 177.584 -0.033 0.000 1.055 68 A CA -0.433 51.580 52.037 -0.040 0.000 0.651 68 A CB 1.058 20.040 19.000 -0.029 0.000 1.296 68 A HN 0.350 nan 8.150 nan 0.000 0.431 69 Q N -1.034 118.752 119.800 -0.024 0.000 2.494 69 Q HA -0.224 4.116 4.340 -0.000 0.000 0.272 69 Q C 1.108 177.091 176.000 -0.028 0.000 1.145 69 Q CA 2.371 58.161 55.803 -0.022 0.000 0.943 69 Q CB -2.082 26.644 28.738 -0.020 0.000 1.338 69 Q HN 2.847 nan 8.270 nan 0.000 0.492 70 G N -2.244 106.537 108.800 -0.032 0.000 2.225 70 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 70 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 70 G C 0.189 175.055 174.900 -0.056 0.000 0.988 70 G CA 0.079 45.156 45.100 -0.038 0.000 0.625 70 G HN 0.403 nan 8.290 nan 0.000 0.527 71 V N 2.721 122.600 119.914 -0.058 0.000 2.432 71 V HA 0.608 4.728 4.120 -0.000 0.000 0.271 71 V C 0.960 177.007 176.094 -0.078 0.000 1.046 71 V CA 0.583 62.838 62.300 -0.075 0.000 0.945 71 V CB 0.956 32.761 31.823 -0.029 0.000 0.992 71 V HN 0.806 nan 8.190 nan 0.000 0.471 72 T N 1.207 115.708 114.554 -0.088 0.000 2.940 72 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 72 T C 0.722 175.432 174.700 0.017 0.000 1.045 72 T CA -0.519 61.539 62.100 -0.071 0.000 1.018 72 T CB 1.123 69.961 68.868 -0.050 0.000 1.151 72 T HN 0.147 nan 8.240 nan 0.000 0.529 73 F N 0.253 120.275 119.950 0.120 0.000 2.202 73 F HA -0.022 4.505 4.527 -0.000 0.000 0.301 73 F C 2.388 178.380 175.800 0.321 0.000 1.082 73 F CA 1.348 59.489 58.000 0.234 0.000 1.313 73 F CB -0.642 38.430 39.000 0.119 0.000 1.024 73 F HN 0.637 nan 8.300 nan 0.000 0.495 74 H N -0.678 118.512 119.070 0.200 0.000 2.559 74 H HA -0.042 4.513 4.556 -0.001 0.000 0.273 74 H C 1.316 176.627 175.328 -0.030 0.000 1.000 74 H CA 0.704 56.802 56.048 0.082 0.000 1.195 74 H CB -0.606 29.182 29.762 0.043 0.000 1.368 74 H HN 0.196 nan 8.280 nan 0.000 0.592 75 D N -0.442 119.927 120.400 -0.051 0.000 2.355 75 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 75 D C -0.360 175.568 176.300 -0.620 0.000 1.004 75 D CA 0.364 54.120 54.000 -0.407 0.000 0.880 75 D CB 0.033 40.425 40.800 -0.680 0.000 0.911 75 D HN 0.181 nan 8.370 nan 0.000 0.528 76 F N 0.081 120.049 119.950 0.029 0.000 2.467 76 F HA 0.392 4.919 4.527 -0.000 0.000 0.336 76 F C 0.449 176.256 175.800 0.013 0.000 1.123 76 F CA -0.777 57.228 58.000 0.008 0.000 0.964 76 F CB 1.893 40.894 39.000 0.002 0.000 1.136 76 F HN -0.483 nan 8.300 nan 0.000 0.447 77 T N 4.779 119.414 114.554 0.136 0.000 2.812 77 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 77 T C -0.459 174.265 174.700 0.041 0.000 0.990 77 T CA -0.493 61.649 62.100 0.071 0.000 0.960 77 T CB 1.117 69.998 68.868 0.022 0.000 0.948 77 T HN 0.184 nan 8.240 nan 0.000 0.438 78 I N 2.889 123.468 120.570 0.016 0.000 2.321 78 I HA 0.496 4.665 4.170 -0.000 0.000 0.291 78 I C 0.618 176.678 176.117 -0.094 0.000 0.998 78 I CA -0.225 61.034 61.300 -0.069 0.000 1.227 78 I CB 1.149 39.090 38.000 -0.098 0.000 1.368 78 I HN 0.569 nan 8.210 nan 0.000 0.466 79 S N 6.231 121.828 115.700 -0.172 0.000 2.806 79 S HA 0.653 5.122 4.470 -0.000 0.000 0.315 79 S C -0.860 173.517 174.600 -0.373 0.000 1.127 79 S CA -0.406 57.720 58.200 -0.124 0.000 0.918 79 S CB 1.609 64.790 63.200 -0.033 0.000 1.240 79 S HN 0.640 nan 8.310 nan 0.000 0.552 80 H N 0.788 119.868 119.070 0.016 0.000 2.851 80 H HA 0.312 4.868 4.556 -0.000 0.000 0.372 80 H C -1.096 174.241 175.328 0.014 0.000 1.158 80 H CA -0.680 55.376 56.048 0.012 0.000 1.159 80 H CB 1.594 31.365 29.762 0.014 0.000 1.757 80 H HN 0.794 nan 8.280 nan 0.000 0.546 81 D N 0.112 120.584 120.400 0.120 0.000 2.447 81 D HA 0.010 4.649 4.640 -0.000 0.000 0.265 81 D C 1.170 177.517 176.300 0.079 0.000 1.250 81 D CA -0.640 53.406 54.000 0.076 0.000 1.046 81 D CB 1.036 41.865 40.800 0.048 0.000 1.095 81 D HN 0.600 nan 8.370 nan 0.000 0.555 82 K N -0.623 119.808 120.400 0.051 0.000 2.362 82 K HA -0.029 4.290 4.320 -0.000 0.000 0.200 82 K C 1.530 178.150 176.600 0.035 0.000 1.046 82 K CA 0.971 57.282 56.287 0.040 0.000 0.952 82 K CB -0.368 32.149 32.500 0.029 0.000 0.753 82 K HN 0.376 nan 8.250 nan 0.000 0.466 83 L N 0.114 121.361 121.223 0.040 0.000 2.607 83 L HA 0.246 4.586 4.340 -0.000 0.000 0.228 83 L C 1.000 177.893 176.870 0.040 0.000 1.123 83 L CA 0.398 55.258 54.840 0.034 0.000 0.890 83 L CB 0.256 42.334 42.059 0.032 0.000 1.103 83 L HN 0.638 nan 8.230 nan 0.000 0.468 84 G N 0.291 109.128 108.800 0.062 0.000 2.176 84 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.232 84 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.232 84 G C 0.367 175.371 174.900 0.173 0.000 0.986 84 G CA -0.269 44.876 45.100 0.075 0.000 0.643 84 G HN 0.238 nan 8.290 nan 0.000 0.522 85 K N 1.914 122.393 120.400 0.132 0.000 2.412 85 K HA 0.309 4.629 4.320 -0.000 0.000 0.281 85 K C -2.119 174.545 176.600 0.107 0.000 1.027 85 K CA -1.124 55.229 56.287 0.111 0.000 0.989 85 K CB 0.950 33.488 32.500 0.063 0.000 0.935 85 K HN 0.180 nan 8.250 nan 0.000 0.475 86 P HA 0.209 nan 4.420 nan 0.000 0.278 86 P C -0.886 176.317 177.300 -0.162 0.000 1.238 86 P CA -0.231 62.739 63.100 -0.216 0.000 0.794 86 P CB 0.866 32.466 31.700 -0.165 0.000 0.955 87 L N 2.605 123.692 121.223 -0.226 0.000 2.362 87 L HA 0.540 4.879 4.340 -0.000 0.000 0.271 87 L C -0.240 176.563 176.870 -0.111 0.000 1.002 87 L CA -1.176 53.588 54.840 -0.125 0.000 0.818 87 L CB 2.037 44.042 42.059 -0.090 0.000 1.298 87 L HN 0.224 nan 8.230 nan 0.000 0.420 88 L N 3.886 125.069 121.223 -0.068 0.000 2.325 88 L HA 0.645 4.984 4.340 -0.000 0.000 0.281 88 L C -1.016 175.850 176.870 -0.007 0.000 1.004 88 L CA -0.069 54.757 54.840 -0.023 0.000 0.823 88 L CB 1.370 43.429 42.059 -0.000 0.000 1.236 88 L HN 0.351 nan 8.230 nan 0.000 0.415 89 I N 5.624 126.199 120.570 0.009 0.000 2.433 89 I HA 0.442 4.611 4.170 -0.000 0.000 0.292 89 I C -0.436 175.678 176.117 -0.004 0.000 1.001 89 I CA -0.285 61.012 61.300 -0.005 0.000 1.119 89 I CB 1.686 39.676 38.000 -0.017 0.000 1.289 89 I HN 0.440 nan 8.210 nan 0.000 0.438 90 L N 5.106 126.306 121.223 -0.037 0.000 2.360 90 L HA 0.774 5.114 4.340 -0.000 0.000 0.271 90 L C 0.277 177.072 176.870 -0.127 0.000 1.057 90 L CA -0.313 54.458 54.840 -0.114 0.000 0.803 90 L CB 1.528 43.520 42.059 -0.112 0.000 1.207 90 L HN 0.830 nan 8.230 nan 0.000 0.445 91 S N -0.092 115.495 115.700 -0.188 0.000 2.720 91 S HA 0.884 5.354 4.470 -0.000 0.000 0.287 91 S C 0.053 174.553 174.600 -0.166 0.000 1.168 91 S CA -0.219 57.899 58.200 -0.137 0.000 0.832 91 S CB 1.431 64.573 63.200 -0.097 0.000 1.166 91 S HN 1.152 nan 8.310 nan 0.000 0.493 92 G N 1.308 110.041 108.800 -0.111 0.000 2.582 92 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.288 92 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.288 92 G C 0.668 175.499 174.900 -0.115 0.000 1.247 92 G CA 1.176 46.215 45.100 -0.102 0.000 0.972 92 G HN 1.168 nan 8.290 nan 0.000 0.557 93 Q N 0.231 119.960 119.800 -0.118 0.000 2.170 93 Q HA 0.202 4.542 4.340 -0.000 0.000 0.203 93 Q C 2.935 178.856 176.000 -0.132 0.000 0.976 93 Q CA 3.160 58.900 55.803 -0.104 0.000 0.858 93 Q CB -0.796 27.891 28.738 -0.086 0.000 0.907 93 Q HN 1.375 nan 8.270 nan 0.000 0.433 94 A N 0.219 122.904 122.820 -0.225 0.000 1.877 94 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 94 A C 2.297 179.783 177.584 -0.163 0.000 1.186 94 A CA 1.871 53.754 52.037 -0.258 0.000 0.620 94 A CB -1.199 17.417 19.000 -0.639 0.000 0.822 94 A HN 0.522 nan 8.150 nan 0.000 0.443 95 A N -0.360 122.362 122.820 -0.163 0.000 1.933 95 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 95 A C 1.961 179.503 177.584 -0.070 0.000 1.175 95 A CA 2.118 54.094 52.037 -0.103 0.000 0.628 95 A CB -0.426 18.516 19.000 -0.096 0.000 0.814 95 A HN 0.585 nan 8.150 nan 0.000 0.444 96 E N -0.307 119.851 120.200 -0.070 0.000 2.072 96 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 96 E C 1.701 178.277 176.600 -0.040 0.000 0.985 96 E CA 1.009 57.379 56.400 -0.050 0.000 0.801 96 E CB -0.362 29.309 29.700 -0.048 0.000 0.750 96 E HN 0.310 nan 8.360 nan 0.000 0.452 97 L N 0.567 121.763 121.223 -0.044 0.000 2.046 97 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 97 L C 2.372 179.229 176.870 -0.021 0.000 1.077 97 L CA 2.044 56.866 54.840 -0.030 0.000 0.747 97 L CB -1.354 40.689 42.059 -0.027 0.000 0.896 97 L HN 0.290 nan 8.230 nan 0.000 0.432 98 A N -1.763 121.042 122.820 -0.025 0.000 1.933 98 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 98 A C 2.487 180.061 177.584 -0.017 0.000 1.175 98 A CA 1.982 54.010 52.037 -0.015 0.000 0.628 98 A CB -0.730 18.260 19.000 -0.017 0.000 0.814 98 A HN 0.449 nan 8.150 nan 0.000 0.444 99 S N -0.292 115.394 115.700 -0.023 0.000 2.356 99 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 99 S C 2.082 176.673 174.600 -0.015 0.000 1.032 99 S CA 1.646 59.834 58.200 -0.020 0.000 1.005 99 S CB -0.363 62.823 63.200 -0.024 0.000 0.867 99 S HN 0.718 nan 8.310 nan 0.000 0.449 100 Q N 0.393 120.183 119.800 -0.016 0.000 2.170 100 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 100 Q C 1.765 177.759 176.000 -0.009 0.000 0.976 100 Q CA 0.955 56.751 55.803 -0.013 0.000 0.858 100 Q CB -0.279 28.450 28.738 -0.014 0.000 0.907 100 Q HN 0.473 nan 8.270 nan 0.000 0.433 101 L N 0.108 121.326 121.223 -0.008 0.000 2.558 101 L HA -0.004 4.336 4.340 -0.000 0.000 0.225 101 L C 0.152 177.021 176.870 -0.003 0.000 1.128 101 L CA 0.162 55.000 54.840 -0.004 0.000 0.868 101 L CB 0.044 42.102 42.059 -0.001 0.000 1.006 101 L HN 0.262 nan 8.230 nan 0.000 0.454 102 Q N -0.605 119.192 119.800 -0.005 0.000 2.487 102 Q HA -0.164 4.176 4.340 -0.000 0.000 0.279 102 Q C -0.231 175.768 176.000 -0.003 0.000 1.228 102 Q CA -0.070 55.731 55.803 -0.005 0.000 0.873 102 Q CB -2.002 26.734 28.738 -0.003 0.000 1.260 102 Q HN 0.219 nan 8.270 nan 0.000 0.471 103 V N 1.282 121.193 119.914 -0.004 0.000 2.529 103 V HA -0.054 4.066 4.120 -0.000 0.000 0.292 103 V C 1.303 177.391 176.094 -0.010 0.000 1.028 103 V CA 0.888 63.186 62.300 -0.003 0.000 1.074 103 V CB 1.109 32.930 31.823 -0.004 0.000 0.958 103 V HN 0.288 nan 8.190 nan 0.000 0.481 104 E N 3.110 123.305 120.200 -0.009 0.000 2.453 104 E HA 0.193 4.543 4.350 -0.000 0.000 0.211 104 E C 0.001 176.582 176.600 -0.032 0.000 0.897 104 E CA 0.212 56.603 56.400 -0.015 0.000 1.063 104 E CB 0.602 30.299 29.700 -0.004 0.000 1.080 104 E HN 0.797 nan 8.360 nan 0.000 0.512 105 N N 0.230 118.907 118.700 -0.038 0.000 2.310 105 N HA 0.451 5.190 4.740 -0.000 0.000 0.292 105 N C -1.002 174.397 175.510 -0.184 0.000 1.049 105 N CA -0.325 52.656 53.050 -0.115 0.000 0.849 105 N CB 2.548 41.013 38.487 -0.037 0.000 1.532 105 N HN -0.162 nan 8.380 nan 0.000 0.479 106 I N 2.045 122.423 120.570 -0.321 0.000 2.465 106 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 106 I C -0.698 175.150 176.117 -0.449 0.000 1.014 106 I CA -0.730 60.422 61.300 -0.247 0.000 1.093 106 I CB 1.266 39.198 38.000 -0.114 0.000 1.267 106 I HN 0.414 nan 8.210 nan 0.000 0.431 107 H N 6.171 125.237 119.070 -0.007 0.000 2.529 107 H HA 0.589 5.145 4.556 -0.001 0.000 0.348 107 H C -1.278 174.039 175.328 -0.019 0.000 1.079 107 H CA -0.774 55.267 56.048 -0.012 0.000 1.198 107 H CB 3.010 32.767 29.762 -0.009 0.000 1.521 107 H HN 0.331 nan 8.280 nan 0.000 0.514 108 L N 1.697 122.965 121.223 0.075 0.000 2.408 108 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 108 L C -0.832 176.053 176.870 0.025 0.000 0.986 108 L CA -0.247 54.608 54.840 0.024 0.000 0.820 108 L CB 2.276 44.322 42.059 -0.022 0.000 1.303 108 L HN 0.507 nan 8.230 nan 0.000 0.411 109 S N 4.503 120.212 115.700 0.016 0.000 2.548 109 S HA 0.860 5.330 4.470 -0.000 0.000 0.286 109 S C -1.079 173.527 174.600 0.010 0.000 1.098 109 S CA -0.549 57.661 58.200 0.016 0.000 0.930 109 S CB 1.026 64.238 63.200 0.020 0.000 1.070 109 S HN 0.587 nan 8.310 nan 0.000 0.480 110 I N 2.165 122.745 120.570 0.017 0.000 2.730 110 I HA 0.597 4.767 4.170 -0.000 0.000 0.298 110 I C -0.512 175.622 176.117 0.028 0.000 1.089 110 I CA -0.536 60.775 61.300 0.019 0.000 1.041 110 I CB 2.373 40.382 38.000 0.016 0.000 1.235 110 I HN 0.572 nan 8.210 nan 0.000 0.423 111 S N 3.390 119.110 115.700 0.033 0.000 2.541 111 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 111 S C -2.150 172.481 174.600 0.051 0.000 1.133 111 S CA -0.636 57.587 58.200 0.038 0.000 0.876 111 S CB 1.587 64.809 63.200 0.035 0.000 1.105 111 S HN 0.753 nan 8.310 nan 0.000 0.470 112 D N 1.206 121.636 120.400 0.049 0.000 2.581 112 D HA 0.672 5.312 4.640 -0.000 0.000 0.232 112 D C -0.351 175.980 176.300 0.053 0.000 1.143 112 D CA -0.553 53.485 54.000 0.063 0.000 0.881 112 D CB 1.331 42.164 40.800 0.055 0.000 1.500 112 D HN 0.572 nan 8.370 nan 0.000 0.458 113 E N -0.034 120.206 120.200 0.067 0.000 2.504 113 E HA 0.483 4.833 4.350 -0.000 0.000 0.235 113 E C 0.872 177.459 176.600 -0.022 0.000 0.827 113 E CA -0.843 55.579 56.400 0.037 0.000 0.903 113 E CB 1.057 30.800 29.700 0.073 0.000 1.622 113 E HN 0.163 nan 8.360 nan 0.000 0.392 114 R N -0.791 119.648 120.500 -0.102 0.000 2.091 114 R HA -0.094 4.245 4.340 -0.000 0.000 0.238 114 R C 1.574 177.623 176.300 -0.417 0.000 1.136 114 R CA 1.840 57.757 56.100 -0.304 0.000 0.959 114 R CB -0.320 29.683 30.300 -0.494 0.000 0.856 114 R HN 0.516 nan 8.270 nan 0.000 0.437 115 H N -2.680 116.334 119.070 -0.094 0.000 2.855 115 H HA 0.179 4.735 4.556 -0.000 0.000 0.259 115 H C -0.251 174.724 175.328 -0.589 0.000 0.972 115 H CA 0.369 56.206 56.048 -0.351 0.000 1.213 115 H CB 0.649 30.136 29.762 -0.458 0.000 1.451 115 H HN 0.039 nan 8.280 nan 0.000 0.484 116 Y N -0.065 120.308 120.300 0.122 0.000 2.477 116 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 116 Y C 0.077 176.017 175.900 0.066 0.000 0.981 116 Y CA -0.994 57.161 58.100 0.092 0.000 1.033 116 Y CB 1.803 40.314 38.460 0.084 0.000 1.245 116 Y HN 0.010 nan 8.280 nan 0.000 0.455 120 T N 0.673 115.220 114.554 -0.012 0.000 2.893 120 T HA 0.671 5.020 4.350 -0.000 0.000 0.293 120 T C -1.133 173.560 174.700 -0.011 0.000 1.027 120 T CA -0.441 61.651 62.100 -0.014 0.000 0.988 120 T CB 1.676 70.540 68.868 -0.007 0.000 1.043 120 T HN 1.076 nan 8.240 nan 0.000 0.461 121 V N 3.772 123.677 119.914 -0.016 0.000 2.638 121 V HA 0.607 4.727 4.120 -0.000 0.000 0.306 121 V C -0.809 175.295 176.094 0.018 0.000 1.052 121 V CA -0.767 61.532 62.300 -0.002 0.000 0.885 121 V CB 1.880 33.680 31.823 -0.038 0.000 0.999 121 V HN 0.778 nan 8.190 nan 0.000 0.424 122 I N 5.214 125.821 120.570 0.062 0.000 2.498 122 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 122 I C -0.882 175.298 176.117 0.104 0.000 1.032 122 I CA -0.533 60.811 61.300 0.073 0.000 1.073 122 I CB 2.003 40.049 38.000 0.076 0.000 1.251 122 I HN 0.323 nan 8.210 nan 0.000 0.426 123 L N 5.786 127.048 121.223 0.066 0.000 2.307 123 L HA 0.584 4.923 4.340 -0.000 0.000 0.284 123 L C -0.301 176.606 176.870 0.061 0.000 1.023 123 L CA -0.413 54.460 54.840 0.054 0.000 0.810 123 L CB 1.640 43.718 42.059 0.032 0.000 1.231 123 L HN 0.602 nan 8.230 nan 0.000 0.423 124 E N 2.626 122.867 120.200 0.068 0.000 2.266 124 E HA 0.516 4.866 4.350 -0.000 0.000 0.268 124 E C -1.014 175.608 176.600 0.037 0.000 0.879 124 E CA -0.832 55.606 56.400 0.064 0.000 0.762 124 E CB 2.296 32.060 29.700 0.108 0.000 1.199 124 E HN 0.630 nan 8.360 nan 0.000 0.422 125 R N 0.000 120.516 120.500 0.027 0.000 2.786 125 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 125 R CA 0.000 56.110 56.100 0.016 0.000 0.921 125 R CB 0.000 30.306 30.300 0.010 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535