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 2h3x_1_E DATA FIRST_RESID 11 DATA SEQUENCE DHISLNPDLA NEDEVNScDY WRHcAVDGFL cSccGGTTTT cPPGSTPSPI DATA SEQUENCE SXIGTcHNPH DGKDYLISYH DccGKTAcGR cQcNTQTRER PGYEFFLHND DATA SEQUENCE VNWcMANENS TFHcTTSVLV GLAK 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.393 176.300 0.155 0.000 2.045 11 D CA 0.000 54.047 54.000 0.079 0.000 0.868 11 D CB 0.000 40.838 40.800 0.063 0.000 0.688 12 H N -0.213 118.859 119.070 0.003 0.000 5.144 12 H HA -0.033 4.523 4.556 0.000 0.000 0.718 12 H C 0.505 175.821 175.328 -0.021 0.000 1.911 12 H CA 0.615 56.658 56.048 -0.008 0.000 1.639 12 H CB -0.652 29.105 29.762 -0.009 0.000 4.054 12 H HN 0.192 nan 8.280 nan 0.000 0.600 13 I N 1.806 122.428 120.570 0.087 0.000 2.700 13 I HA -0.126 4.044 4.170 0.000 0.000 0.261 13 I C 1.698 177.904 176.117 0.149 0.000 1.219 13 I CA 1.777 63.134 61.300 0.096 0.000 1.463 13 I CB -0.308 37.698 38.000 0.010 0.000 1.092 13 I HN 0.385 nan 8.210 nan 0.000 0.452 14 S N 1.524 117.394 115.700 0.283 0.000 2.470 14 S HA 0.134 4.604 4.470 0.000 0.000 0.225 14 S C 1.790 176.415 174.600 0.041 0.000 1.006 14 S CA 0.164 58.361 58.200 -0.005 0.000 0.934 14 S CB -0.661 62.365 63.200 -0.289 0.000 0.778 14 S HN 0.564 nan 8.310 nan 0.000 0.517 15 L N 2.609 123.839 121.223 0.012 0.000 2.675 15 L HA 0.187 4.527 4.340 0.000 0.000 0.238 15 L C 0.530 177.431 176.870 0.053 0.000 1.155 15 L CA 0.170 55.015 54.840 0.009 0.000 0.881 15 L CB -0.848 41.166 42.059 -0.075 0.000 1.008 15 L HN 0.589 nan 8.230 nan 0.000 0.443 16 N N -1.227 117.519 118.700 0.076 0.000 2.519 16 N HA 0.194 4.934 4.740 0.000 0.000 0.286 16 N C -2.622 172.924 175.510 0.060 0.000 1.079 16 N CA -1.368 51.712 53.050 0.051 0.000 0.878 16 N CB 2.308 40.814 38.487 0.032 0.000 1.375 16 N HN -0.270 nan 8.380 nan 0.000 0.514 17 P HA -0.126 nan 4.420 nan 0.000 0.215 17 P C 0.644 177.927 177.300 -0.028 0.000 1.157 17 P CA 1.201 64.303 63.100 0.003 0.000 0.874 17 P CB 0.251 31.927 31.700 -0.040 0.000 0.790 18 D N -0.816 119.574 120.400 -0.017 0.000 2.322 18 D HA -0.145 4.495 4.640 0.000 0.000 0.210 18 D C 1.688 177.980 176.300 -0.012 0.000 0.983 18 D CA 0.973 54.962 54.000 -0.018 0.000 0.902 18 D CB -0.216 40.578 40.800 -0.010 0.000 0.905 18 D HN 0.291 nan 8.370 nan 0.000 0.483 19 L N -0.062 121.161 121.223 -0.000 0.000 2.477 19 L HA 0.170 4.510 4.340 0.000 0.000 0.220 19 L C 1.119 177.993 176.870 0.006 0.000 1.106 19 L CA -0.110 54.734 54.840 0.007 0.000 0.851 19 L CB 0.093 42.163 42.059 0.018 0.000 0.994 19 L HN -0.132 nan 8.230 nan 0.000 0.462 20 A N 0.557 123.377 122.820 -0.000 0.000 2.304 20 A HA 0.296 4.616 4.320 0.000 0.000 0.301 20 A C -0.026 177.537 177.584 -0.035 0.000 1.132 20 A CA -0.451 51.585 52.037 -0.000 0.000 0.819 20 A CB 0.378 19.396 19.000 0.030 0.000 1.094 20 A HN 0.291 nan 8.150 nan 0.000 0.492 21 N N 0.816 119.509 118.700 -0.012 0.000 2.294 21 N HA -0.056 4.684 4.740 0.000 0.000 0.248 21 N C 0.846 176.323 175.510 -0.054 0.000 1.242 21 N CA 1.053 54.092 53.050 -0.018 0.000 0.848 21 N CB 0.412 38.904 38.487 0.008 0.000 1.084 21 N HN 0.661 nan 8.380 nan 0.000 0.457 22 E N 1.247 121.416 120.200 -0.051 0.000 2.204 22 E HA -0.150 4.200 4.350 0.000 0.000 0.194 22 E C 0.512 177.077 176.600 -0.059 0.000 0.989 22 E CA 1.337 57.694 56.400 -0.071 0.000 0.824 22 E CB -0.119 29.552 29.700 -0.049 0.000 0.756 22 E HN 0.703 nan 8.360 nan 0.000 0.477 23 D N 0.966 121.351 120.400 -0.025 0.000 2.263 23 D HA -0.142 4.498 4.640 0.000 0.000 0.208 23 D C 1.670 177.974 176.300 0.007 0.000 0.971 23 D CA 0.923 54.922 54.000 -0.002 0.000 0.867 23 D CB 0.068 40.878 40.800 0.015 0.000 0.929 23 D HN 0.272 nan 8.370 nan 0.000 0.492 24 E N -0.225 119.964 120.200 -0.018 0.000 2.021 24 E HA -0.111 4.239 4.350 0.000 0.000 0.189 24 E C 2.115 178.620 176.600 -0.160 0.000 0.980 24 E CA 0.929 57.331 56.400 0.005 0.000 0.803 24 E CB 0.254 29.970 29.700 0.026 0.000 0.766 24 E HN 0.234 nan 8.360 nan 0.000 0.449 25 V N -0.335 119.310 119.914 -0.448 0.000 2.970 25 V HA -0.032 4.088 4.120 0.000 0.000 0.260 25 V C 0.996 177.012 176.094 -0.130 0.000 1.100 25 V CA 1.289 63.160 62.300 -0.715 0.000 1.122 25 V CB -0.321 31.099 31.823 -0.671 0.000 0.721 25 V HN 0.124 nan 8.190 nan 0.000 0.483 26 N N 0.919 119.581 118.700 -0.063 0.000 2.336 26 N HA 0.152 4.892 4.740 0.000 0.000 0.189 26 N C 0.655 176.191 175.510 0.043 0.000 1.113 26 N CA 0.717 53.765 53.050 -0.003 0.000 0.858 26 N CB 0.433 38.908 38.487 -0.019 0.000 0.970 26 N HN 0.593 nan 8.380 nan 0.000 0.471 27 S N -0.637 115.123 115.700 0.100 0.000 2.541 27 S HA 0.175 4.645 4.470 0.000 0.000 0.283 27 S C 1.354 176.080 174.600 0.210 0.000 1.196 27 S CA -0.655 57.623 58.200 0.130 0.000 1.062 27 S CB 0.740 64.023 63.200 0.138 0.000 1.009 27 S HN 0.295 nan 8.310 nan 0.000 0.502 28 c N 2.815 121.500 118.600 0.142 0.000 2.430 28 c HA 0.018 4.588 4.570 0.000 0.000 0.288 28 c C 1.783 175.993 174.090 0.200 0.000 1.448 28 c CA 0.158 56.574 56.329 0.145 0.000 1.784 28 c CB -1.242 41.309 42.510 0.068 0.000 1.776 28 c HN 0.809 nan 8.230 nan 0.000 0.547 29 D N -1.094 119.426 120.400 0.200 0.000 2.347 29 D HA -0.012 4.628 4.640 0.000 0.000 0.213 29 D C 0.586 177.034 176.300 0.245 0.000 0.985 29 D CA 0.098 54.213 54.000 0.191 0.000 0.879 29 D CB -0.173 40.721 40.800 0.155 0.000 0.919 29 D HN 0.624 nan 8.370 nan 0.000 0.526 30 Y N 2.450 122.833 120.300 0.138 0.000 2.810 30 Y HA -0.201 4.349 4.550 0.000 0.000 0.332 30 Y C 1.872 177.756 175.900 -0.025 0.000 1.243 30 Y CA -0.609 57.509 58.100 0.029 0.000 1.537 30 Y CB 0.556 38.927 38.460 -0.148 0.000 1.265 30 Y HN 0.115 nan 8.280 nan 0.000 0.572 31 W N 6.735 127.732 121.300 -0.505 0.000 2.325 31 W HA -0.281 4.380 4.660 0.000 0.000 0.299 31 W C 1.233 177.569 176.519 -0.306 0.000 1.215 31 W CA 1.699 58.835 57.345 -0.348 0.000 1.244 31 W CB -0.579 28.686 29.460 -0.324 0.000 1.140 31 W HN 0.695 nan 8.180 nan 0.000 0.523 32 R N 0.130 119.758 120.500 -1.454 0.000 2.313 32 R HA -0.010 4.330 4.340 0.000 0.000 0.199 32 R C 0.894 177.008 176.300 -0.311 0.000 0.958 32 R CA 0.923 56.364 56.100 -1.097 0.000 1.047 32 R CB -0.935 28.415 30.300 -1.582 0.000 0.955 32 R HN 0.119 nan 8.270 nan 0.000 0.481 33 H N 0.460 119.515 119.070 -0.025 0.000 2.519 33 H HA 0.083 4.639 4.556 0.000 0.000 0.289 33 H C 1.491 176.885 175.328 0.110 0.000 1.040 33 H CA -0.531 55.612 56.048 0.158 0.000 1.165 33 H CB 0.119 29.961 29.762 0.132 0.000 1.462 33 H HN 0.435 nan 8.280 nan 0.000 0.555 34 c N -0.171 118.559 118.600 0.217 0.000 2.430 34 c HA 0.269 4.839 4.570 0.000 0.000 0.288 34 c C 1.803 175.920 174.090 0.046 0.000 1.448 34 c CA 0.573 56.988 56.329 0.143 0.000 1.784 34 c CB -0.985 41.627 42.510 0.170 0.000 1.776 34 c HN 0.481 nan 8.230 nan 0.000 0.547 35 A N -0.119 122.651 122.820 -0.083 0.000 2.594 35 A HA 0.589 4.909 4.320 0.000 0.000 0.292 35 A C -0.002 177.124 177.584 -0.762 0.000 1.026 35 A CA -0.058 51.765 52.037 -0.356 0.000 0.983 35 A CB -0.037 18.823 19.000 -0.233 0.000 1.233 35 A HN 0.332 nan 8.150 nan 0.000 0.519 36 V N 1.164 120.749 119.914 -0.547 0.000 2.498 36 V HA 0.330 4.450 4.120 0.000 0.000 0.279 36 V C -0.447 175.470 176.094 -0.295 0.000 1.048 36 V CA -0.000 62.027 62.300 -0.454 0.000 0.967 36 V CB 1.438 33.148 31.823 -0.188 0.000 0.988 36 V HN 0.473 nan 8.190 nan 0.000 0.473 37 D N 3.174 123.399 120.400 -0.292 0.000 2.378 37 D HA 0.617 5.257 4.640 0.000 0.000 0.265 37 D C 0.109 176.217 176.300 -0.320 0.000 1.229 37 D CA 0.663 54.491 54.000 -0.286 0.000 0.914 37 D CB 0.751 41.372 40.800 -0.299 0.000 1.140 37 D HN 0.775 nan 8.370 nan 0.000 0.516 38 G N 0.904 109.517 108.800 -0.311 0.000 2.452 38 G HA2 0.252 4.212 3.960 0.000 0.000 0.224 38 G HA3 0.252 4.212 3.960 0.000 0.000 0.224 38 G C -1.550 173.077 174.900 -0.455 0.000 1.208 38 G CA -0.819 44.088 45.100 -0.321 0.000 0.946 38 G HN 0.136 nan 8.290 nan 0.000 0.481 39 F N 0.914 120.976 119.950 0.187 0.000 2.482 39 F HA 0.626 5.153 4.527 -0.000 0.000 0.331 39 F C 0.589 176.353 175.800 -0.060 0.000 1.115 39 F CA -0.819 57.177 58.000 -0.006 0.000 0.955 39 F CB 1.976 40.914 39.000 -0.102 0.000 1.136 39 F HN 0.184 nan 8.300 nan 0.000 0.452 40 L N 2.834 124.089 121.223 0.052 0.000 2.477 40 L HA 0.020 4.360 4.340 0.000 0.000 0.272 40 L C 0.775 177.630 176.870 -0.026 0.000 1.157 40 L CA -0.340 54.464 54.840 -0.060 0.000 0.889 40 L CB 0.429 42.391 42.059 -0.163 0.000 1.158 40 L HN 0.937 nan 8.230 nan 0.000 0.473 41 c N 0.441 119.033 118.600 -0.013 0.000 2.419 41 c HA -0.141 4.429 4.570 0.000 0.000 0.281 41 c C 2.752 176.832 174.090 -0.017 0.000 1.336 41 c CA 1.075 57.395 56.329 -0.015 0.000 1.770 41 c CB -0.934 41.591 42.510 0.025 0.000 1.929 41 c HN 1.028 nan 8.230 nan 0.000 0.509 42 S N -0.933 114.757 115.700 -0.017 0.000 2.537 42 S HA -0.115 4.355 4.470 0.000 0.000 0.240 42 S C 1.077 175.660 174.600 -0.029 0.000 0.981 42 S CA 1.388 59.575 58.200 -0.020 0.000 0.948 42 S CB -0.738 62.449 63.200 -0.023 0.000 0.759 42 S HN 0.726 nan 8.310 nan 0.000 0.531 43 c N -0.052 118.527 118.600 -0.035 0.000 3.183 43 c HA 0.438 5.008 4.570 0.000 0.000 0.285 43 c C 1.329 175.387 174.090 -0.054 0.000 1.313 43 c CA -0.775 55.531 56.329 -0.038 0.000 1.711 43 c CB -1.328 41.164 42.510 -0.031 0.000 2.135 43 c HN 0.692 nan 8.230 nan 0.000 0.651 44 c N 0.985 119.550 118.600 -0.059 0.000 2.863 44 c HA 0.547 5.117 4.570 0.000 0.000 0.284 44 c C 1.829 175.917 174.090 -0.002 0.000 1.426 44 c CA 0.399 56.686 56.329 -0.070 0.000 1.782 44 c CB -1.497 40.911 42.510 -0.171 0.000 2.554 44 c HN 0.793 nan 8.230 nan 0.000 0.566 45 G N 0.666 109.462 108.800 -0.006 0.000 2.175 45 G HA2 -0.036 3.924 3.960 0.000 0.000 0.244 45 G HA3 -0.036 3.924 3.960 0.000 0.000 0.244 45 G C 0.326 175.232 174.900 0.010 0.000 0.982 45 G CA 0.166 45.269 45.100 0.005 0.000 0.641 45 G HN 0.813 nan 8.290 nan 0.000 0.527 46 G N -1.244 107.563 108.800 0.011 0.000 3.122 46 G HA2 0.957 4.917 3.960 0.000 0.000 0.180 46 G HA3 0.957 4.917 3.960 0.000 0.000 0.180 46 G C 0.103 175.004 174.900 0.002 0.000 1.279 46 G CA 0.878 45.986 45.100 0.013 0.000 0.987 46 G HN 1.471 nan 8.290 nan 0.000 0.589 47 T N -5.013 109.545 114.554 0.006 0.000 2.716 47 T HA 0.439 4.789 4.350 0.000 0.000 0.286 47 T C 1.111 175.821 174.700 0.015 0.000 1.052 47 T CA 0.495 62.594 62.100 -0.000 0.000 1.024 47 T CB 1.025 69.889 68.868 -0.007 0.000 1.349 47 T HN 0.239 nan 8.240 nan 0.000 0.525 48 T N 1.276 115.841 114.554 0.017 0.000 2.897 48 T HA -0.002 4.348 4.350 0.000 0.000 0.271 48 T C 1.591 176.313 174.700 0.037 0.000 1.084 48 T CA 1.946 64.077 62.100 0.051 0.000 1.123 48 T CB -0.619 68.275 68.868 0.044 0.000 0.865 48 T HN 0.968 nan 8.240 nan 0.000 0.496 49 T N -0.580 113.982 114.554 0.015 0.000 3.170 49 T HA 0.256 4.606 4.350 0.000 0.000 0.288 49 T C 0.337 175.038 174.700 0.002 0.000 0.992 49 T CA -0.353 61.750 62.100 0.006 0.000 0.909 49 T CB 0.205 69.066 68.868 -0.011 0.000 1.133 49 T HN 0.370 nan 8.240 nan 0.000 0.530 50 T N -0.454 114.106 114.554 0.010 0.000 2.881 50 T HA 0.586 4.936 4.350 0.000 0.000 0.290 50 T C -0.105 174.608 174.700 0.022 0.000 1.000 50 T CA -0.663 61.441 62.100 0.007 0.000 0.978 50 T CB 0.776 69.644 68.868 0.000 0.000 0.997 50 T HN 0.219 nan 8.240 nan 0.000 0.443 51 c N 4.801 123.415 118.600 0.024 0.000 2.644 51 c HA 0.402 4.972 4.570 0.000 0.000 0.417 51 c C -1.697 172.413 174.090 0.033 0.000 1.304 51 c CA -0.507 55.847 56.329 0.042 0.000 2.035 51 c CB -0.290 42.242 42.510 0.037 0.000 2.673 51 c HN 0.713 nan 8.230 nan 0.000 0.602 52 P HA 0.160 nan 4.420 nan 0.000 0.270 52 P C -2.504 174.796 177.300 -0.001 0.000 1.223 52 P CA -0.643 62.484 63.100 0.045 0.000 0.785 52 P CB -0.151 31.623 31.700 0.124 0.000 0.923 53 P HA -0.010 nan 4.420 nan 0.000 0.260 53 P C 0.946 178.207 177.300 -0.065 0.000 1.172 53 P CA 1.685 64.765 63.100 -0.032 0.000 0.760 53 P CB -0.146 31.538 31.700 -0.026 0.000 0.773 54 G N 2.024 110.785 108.800 -0.064 0.000 2.199 54 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 54 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 54 G C 0.278 175.106 174.900 -0.120 0.000 0.982 54 G CA 0.262 45.310 45.100 -0.087 0.000 0.632 54 G HN 0.795 nan 8.290 nan 0.000 0.529 55 S N -0.194 115.431 115.700 -0.125 0.000 2.565 55 S HA 0.750 5.220 4.470 0.000 0.000 0.290 55 S C -0.201 174.378 174.600 -0.036 0.000 1.150 55 S CA 0.274 58.398 58.200 -0.125 0.000 1.058 55 S CB 2.263 65.379 63.200 -0.139 0.000 1.032 55 S HN 0.541 nan 8.310 nan 0.000 0.510 56 T N 4.034 118.584 114.554 -0.007 0.000 2.771 56 T HA 0.501 4.851 4.350 0.000 0.000 0.281 56 T C -2.724 172.011 174.700 0.058 0.000 0.982 56 T CA -1.255 60.858 62.100 0.022 0.000 0.978 56 T CB 1.231 70.114 68.868 0.026 0.000 0.930 56 T HN 0.453 nan 8.240 nan 0.000 0.447 57 P HA 0.138 nan 4.420 nan 0.000 0.268 57 P C -0.305 177.054 177.300 0.099 0.000 1.205 57 P CA -0.353 62.785 63.100 0.064 0.000 0.771 57 P CB 0.393 32.094 31.700 0.002 0.000 0.858 58 S N 3.448 119.251 115.700 0.172 0.000 2.562 58 S HA 0.373 4.843 4.470 0.000 0.000 0.275 58 S C -1.561 173.176 174.600 0.228 0.000 1.281 58 S CA -1.140 57.193 58.200 0.222 0.000 1.045 58 S CB 0.814 64.199 63.200 0.308 0.000 0.962 58 S HN 0.349 nan 8.310 nan 0.000 0.503 59 P HA 0.091 nan 4.420 nan 0.000 0.222 59 P C 0.756 178.198 177.300 0.236 0.000 1.153 59 P CA 0.523 63.717 63.100 0.157 0.000 0.798 59 P CB -0.170 31.602 31.700 0.119 0.000 0.796 60 I N -2.442 118.282 120.570 0.257 0.000 3.204 60 I HA 0.673 4.843 4.170 0.000 0.000 0.313 60 I C -0.025 176.046 176.117 -0.077 0.000 1.082 60 I CA -1.070 60.317 61.300 0.144 0.000 1.033 60 I CB 1.814 40.008 38.000 0.323 0.000 1.304 60 I HN -0.082 nan 8.210 nan 0.000 0.536 64 G N 2.711 111.650 108.800 0.232 0.000 2.519 64 G HA2 0.718 4.678 3.960 0.000 0.000 0.307 64 G HA3 0.718 4.678 3.960 0.000 0.000 0.307 64 G C -1.155 173.852 174.900 0.178 0.000 1.266 64 G CA -0.442 44.825 45.100 0.277 0.000 0.970 64 G HN 0.415 nan 8.290 nan 0.000 0.481 65 T N 0.878 115.528 114.554 0.160 0.000 2.821 65 T HA 0.420 4.770 4.350 0.000 0.000 0.307 65 T C -0.329 174.485 174.700 0.191 0.000 1.034 65 T CA -0.200 61.989 62.100 0.148 0.000 0.953 65 T CB 0.294 69.227 68.868 0.108 0.000 0.968 65 T HN 0.556 nan 8.240 nan 0.000 0.462 66 c N 2.620 121.372 118.600 0.253 0.000 2.397 66 c HA 0.529 5.099 4.570 0.000 0.000 0.343 66 c C 0.339 174.670 174.090 0.402 0.000 1.188 66 c CA -0.889 55.635 56.329 0.324 0.000 1.992 66 c CB 0.259 42.969 42.510 0.333 0.000 2.358 66 c HN 0.928 nan 8.230 nan 0.000 0.518 67 H N 2.188 121.404 119.070 0.244 0.000 2.552 67 H HA 0.310 4.866 4.556 0.000 0.000 0.311 67 H C 0.033 175.397 175.328 0.060 0.000 1.071 67 H CA 0.169 56.294 56.048 0.128 0.000 1.307 67 H CB 0.470 30.264 29.762 0.053 0.000 1.416 67 H HN 0.614 nan 8.280 nan 0.000 0.464 68 N N 7.004 125.292 118.700 -0.687 0.000 2.439 68 N HA 0.088 4.828 4.740 0.000 0.000 0.243 68 N C -1.964 172.966 175.510 -0.967 0.000 1.088 68 N CA -2.263 50.080 53.050 -1.179 0.000 0.940 68 N CB 1.112 38.735 38.487 -1.440 0.000 1.180 68 N HN 0.511 nan 8.380 nan 0.000 0.505 69 P HA -0.073 nan 4.420 nan 0.000 0.234 69 P C 0.073 177.081 177.300 -0.486 0.000 1.167 69 P CA 1.062 63.885 63.100 -0.462 0.000 0.763 69 P CB 0.263 31.780 31.700 -0.305 0.000 0.835 70 H N 0.374 119.194 119.070 -0.416 0.000 2.525 70 H HA -0.006 4.550 4.556 0.000 0.000 0.275 70 H C 1.239 176.449 175.328 -0.196 0.000 0.984 70 H CA 1.554 57.450 56.048 -0.253 0.000 1.264 70 H CB -0.103 29.515 29.762 -0.239 0.000 1.432 70 H HN 0.283 nan 8.280 nan 0.000 0.549 71 D N -1.916 118.345 120.400 -0.232 0.000 2.520 71 D HA 0.125 4.765 4.640 0.000 0.000 0.223 71 D C 1.597 177.813 176.300 -0.140 0.000 1.186 71 D CA 0.441 54.353 54.000 -0.145 0.000 0.821 71 D CB -0.108 40.493 40.800 -0.331 0.000 1.072 71 D HN 0.271 nan 8.370 nan 0.000 0.518 72 G N 0.859 109.524 108.800 -0.225 0.000 2.175 72 G HA2 -0.347 3.613 3.960 0.000 0.000 0.265 72 G HA3 -0.347 3.613 3.960 0.000 0.000 0.265 72 G C 0.140 175.016 174.900 -0.041 0.000 0.979 72 G CA 0.790 45.826 45.100 -0.106 0.000 0.663 72 G HN 0.504 nan 8.290 nan 0.000 0.533 73 K N 0.184 120.467 120.400 -0.195 0.000 2.123 73 K HA 0.539 4.859 4.320 0.000 0.000 0.248 73 K C -0.904 175.590 176.600 -0.176 0.000 0.969 73 K CA -0.953 55.227 56.287 -0.179 0.000 0.882 73 K CB 1.004 33.317 32.500 -0.311 0.000 1.080 73 K HN 0.015 nan 8.250 nan 0.000 0.441 74 D N 0.798 121.104 120.400 -0.157 0.000 2.168 74 D HA 0.300 4.940 4.640 0.000 0.000 0.246 74 D C -0.957 175.223 176.300 -0.200 0.000 1.050 74 D CA -0.047 53.948 54.000 -0.009 0.000 0.857 74 D CB 0.828 41.664 40.800 0.061 0.000 1.169 74 D HN 0.259 nan 8.370 nan 0.000 0.453 75 Y N 0.181 120.547 120.300 0.110 0.000 2.536 75 Y HA 0.415 4.965 4.550 0.000 0.000 0.347 75 Y C 0.074 176.038 175.900 0.108 0.000 1.000 75 Y CA -0.986 57.187 58.100 0.122 0.000 1.051 75 Y CB 1.450 40.043 38.460 0.222 0.000 1.259 75 Y HN 0.094 nan 8.280 nan 0.000 0.468 76 L N 4.203 125.553 121.223 0.211 0.000 2.290 76 L HA 0.362 4.702 4.340 0.000 0.000 0.284 76 L C -0.871 176.021 176.870 0.037 0.000 1.078 76 L CA -0.283 54.617 54.840 0.101 0.000 0.815 76 L CB 0.384 42.475 42.059 0.054 0.000 1.162 76 L HN 0.398 nan 8.230 nan 0.000 0.435 77 I N 2.499 123.033 120.570 -0.060 0.000 2.406 77 I HA 0.216 4.386 4.170 0.000 0.000 0.290 77 I C 0.082 175.949 176.117 -0.417 0.000 0.999 77 I CA -0.218 60.905 61.300 -0.296 0.000 1.124 77 I CB 1.727 39.428 38.000 -0.498 0.000 1.289 77 I HN 0.428 nan 8.210 nan 0.000 0.441 78 S N 6.323 121.794 115.700 -0.382 0.000 2.422 78 S HA 0.441 4.911 4.470 0.000 0.000 0.308 78 S C -0.818 173.523 174.600 -0.432 0.000 1.097 78 S CA -0.327 57.667 58.200 -0.343 0.000 1.099 78 S CB -0.023 63.085 63.200 -0.153 0.000 0.976 78 S HN 0.312 nan 8.310 nan 0.000 0.471 79 Y N 5.566 125.719 120.300 -0.245 0.000 2.714 79 Y HA 0.270 4.820 4.550 0.000 0.000 0.333 79 Y C 1.185 176.963 175.900 -0.204 0.000 1.220 79 Y CA -0.611 57.401 58.100 -0.148 0.000 1.513 79 Y CB 0.012 38.418 38.460 -0.090 0.000 1.435 79 Y HN 0.593 nan 8.280 nan 0.000 0.489 80 H N 1.585 120.699 119.070 0.073 0.000 2.562 80 H HA 0.167 4.723 4.556 0.000 0.000 0.352 80 H C -0.455 174.987 175.328 0.189 0.000 1.125 80 H CA -0.148 55.956 56.048 0.092 0.000 1.379 80 H CB 1.197 30.985 29.762 0.045 0.000 1.464 80 H HN 0.510 nan 8.280 nan 0.000 0.563 81 D N 0.749 121.368 120.400 0.365 0.000 2.326 81 D HA 0.222 4.862 4.640 0.000 0.000 0.251 81 D C -0.288 176.182 176.300 0.283 0.000 1.023 81 D CA -0.240 53.992 54.000 0.387 0.000 0.966 81 D CB 1.579 42.690 40.800 0.518 0.000 1.156 81 D HN 0.376 nan 8.370 nan 0.000 0.494 82 c N 1.284 120.019 118.600 0.225 0.000 2.351 82 c HA 0.608 5.178 4.570 0.000 0.000 0.326 82 c C 0.346 174.525 174.090 0.148 0.000 1.272 82 c CA -0.607 55.815 56.329 0.155 0.000 1.650 82 c CB -0.246 42.350 42.510 0.144 0.000 2.257 82 c HN 0.577 nan 8.230 nan 0.000 0.505 83 c N 0.845 119.516 118.600 0.117 0.000 2.871 83 c HA 0.941 5.511 4.570 0.000 0.000 0.351 83 c C 1.316 175.421 174.090 0.024 0.000 1.338 83 c CA 0.489 56.881 56.329 0.105 0.000 1.686 83 c CB 0.665 43.261 42.510 0.143 0.000 2.135 83 c HN 1.226 nan 8.230 nan 0.000 0.476 84 G N 0.562 109.376 108.800 0.024 0.000 2.175 84 G HA2 -0.157 3.803 3.960 0.000 0.000 0.244 84 G HA3 -0.157 3.803 3.960 0.000 0.000 0.244 84 G C -0.341 174.518 174.900 -0.069 0.000 0.982 84 G CA 0.389 45.478 45.100 -0.018 0.000 0.641 84 G HN 0.752 nan 8.290 nan 0.000 0.527 85 K N 0.425 120.767 120.400 -0.097 0.000 2.508 85 K HA 0.580 4.900 4.320 0.000 0.000 0.260 85 K C 0.465 177.070 176.600 0.009 0.000 0.949 85 K CA -0.267 55.936 56.287 -0.140 0.000 0.834 85 K CB 1.779 34.000 32.500 -0.465 0.000 1.365 85 K HN 0.271 nan 8.250 nan 0.000 0.437 86 T N -1.089 113.483 114.554 0.031 0.000 2.802 86 T HA 0.288 4.638 4.350 0.000 0.000 0.305 86 T C 0.584 175.326 174.700 0.069 0.000 1.053 86 T CA -0.780 61.354 62.100 0.057 0.000 1.058 86 T CB 0.654 69.536 68.868 0.023 0.000 0.988 86 T HN 0.628 nan 8.240 nan 0.000 0.539 87 A N 0.552 123.374 122.820 0.004 0.000 2.591 87 A HA 0.071 4.391 4.320 0.000 0.000 0.244 87 A C 1.876 179.207 177.584 -0.423 0.000 1.031 87 A CA 0.075 52.019 52.037 -0.155 0.000 0.767 87 A CB -0.971 18.022 19.000 -0.013 0.000 0.942 87 A HN 1.238 nan 8.150 nan 0.000 0.514 88 c N 2.703 120.835 118.600 -0.781 0.000 2.440 88 c HA 0.243 4.813 4.570 0.000 0.000 0.278 88 c C 2.237 175.837 174.090 -0.816 0.000 1.295 88 c CA 1.435 57.299 56.329 -0.776 0.000 1.738 88 c CB -1.715 40.273 42.510 -0.871 0.000 1.987 88 c HN 2.254 nan 8.230 nan 0.000 0.492 89 G N 0.622 108.475 108.800 -1.578 0.000 2.175 89 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 89 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 89 G C 0.154 174.783 174.900 -0.453 0.000 0.979 89 G CA 0.610 45.086 45.100 -1.040 0.000 0.663 89 G HN 0.732 nan 8.290 nan 0.000 0.533 90 R N -1.468 118.805 120.500 -0.378 0.000 2.514 90 R HA 0.566 4.906 4.340 0.000 0.000 0.301 90 R C 0.659 177.020 176.300 0.103 0.000 0.962 90 R CA -0.174 55.880 56.100 -0.077 0.000 0.882 90 R CB 1.275 31.510 30.300 -0.108 0.000 1.143 90 R HN 0.612 nan 8.270 nan 0.000 0.452 91 c N 2.397 121.063 118.600 0.110 0.000 4.067 91 c HA -0.106 4.464 4.570 0.000 0.000 0.305 91 c C 0.554 174.736 174.090 0.152 0.000 1.305 91 c CA 0.304 56.693 56.329 0.100 0.000 2.111 91 c CB -1.816 40.717 42.510 0.037 0.000 1.339 91 c HN 0.672 nan 8.230 nan 0.000 0.668 92 Q N 0.044 119.960 119.800 0.193 0.000 2.313 92 Q HA 0.463 4.803 4.340 0.000 0.000 0.266 92 Q C 0.050 176.017 176.000 -0.057 0.000 0.989 92 Q CA 0.695 56.514 55.803 0.026 0.000 0.890 92 Q CB 1.031 29.798 28.738 0.048 0.000 1.200 92 Q HN 0.820 nan 8.270 nan 0.000 0.396 93 c N 3.412 121.929 118.600 -0.138 0.000 2.712 93 c HA 0.504 5.074 4.570 0.000 0.000 0.308 93 c C 0.131 174.134 174.090 -0.145 0.000 1.201 93 c CA -0.892 55.376 56.329 -0.103 0.000 1.554 93 c CB 1.448 43.906 42.510 -0.086 0.000 2.117 93 c HN 0.926 nan 8.230 nan 0.000 0.480 94 N N 0.896 119.532 118.700 -0.106 0.000 2.725 94 N HA 0.330 5.070 4.740 0.000 0.000 0.248 94 N C -1.119 174.339 175.510 -0.086 0.000 1.402 94 N CA 0.090 53.068 53.050 -0.121 0.000 0.766 94 N CB 0.762 39.182 38.487 -0.112 0.000 1.223 94 N HN 0.720 nan 8.380 nan 0.000 0.515 95 T N 1.124 115.623 114.554 -0.092 0.000 2.855 95 T HA 0.341 4.691 4.350 0.000 0.000 0.281 95 T C 0.400 175.050 174.700 -0.083 0.000 1.007 95 T CA -0.555 61.511 62.100 -0.057 0.000 1.009 95 T CB 1.791 70.650 68.868 -0.016 0.000 0.983 95 T HN 0.222 nan 8.240 nan 0.000 0.455 96 Q N 0.722 120.493 119.800 -0.049 0.000 2.155 96 Q HA 0.152 4.492 4.340 0.000 0.000 0.220 96 Q C 0.092 176.084 176.000 -0.012 0.000 0.819 96 Q CA -0.140 55.634 55.803 -0.047 0.000 1.032 96 Q CB 0.401 29.115 28.738 -0.039 0.000 1.151 96 Q HN 0.625 nan 8.270 nan 0.000 0.487 97 T N 2.896 117.456 114.554 0.010 0.000 2.778 97 T HA -0.037 4.313 4.350 0.000 0.000 0.282 97 T C 0.810 175.540 174.700 0.050 0.000 0.983 97 T CA 0.332 62.457 62.100 0.041 0.000 1.193 97 T CB 0.141 69.054 68.868 0.075 0.000 0.938 97 T HN 0.253 nan 8.240 nan 0.000 0.523 98 R N 0.171 120.699 120.500 0.046 0.000 4.000 98 R HA -0.137 4.203 4.340 0.000 0.000 0.362 98 R C 0.225 176.554 176.300 0.048 0.000 1.183 98 R CA 0.620 56.752 56.100 0.053 0.000 1.011 98 R CB -1.341 29.003 30.300 0.073 0.000 1.501 98 R HN 0.754 nan 8.270 nan 0.000 0.553 99 E N 1.665 121.882 120.200 0.028 0.000 2.354 99 E HA 0.186 4.536 4.350 0.000 0.000 0.269 99 E C -0.137 176.481 176.600 0.029 0.000 1.036 99 E CA 0.059 56.473 56.400 0.023 0.000 0.876 99 E CB 0.625 30.317 29.700 -0.013 0.000 1.009 99 E HN -0.002 nan 8.360 nan 0.000 0.416 100 R N 3.472 123.993 120.500 0.035 0.000 2.854 100 R HA 0.492 4.832 4.340 0.000 0.000 0.271 100 R C -2.311 173.908 176.300 -0.134 0.000 0.994 100 R CA -2.314 53.766 56.100 -0.033 0.000 0.945 100 R CB 0.857 31.145 30.300 -0.020 0.000 1.194 100 R HN 0.406 nan 8.270 nan 0.000 0.476 101 P HA 0.005 nan 4.420 nan 0.000 0.272 101 P C 0.876 177.558 177.300 -1.030 0.000 1.248 101 P CA 0.137 62.752 63.100 -0.809 0.000 0.799 101 P CB 0.373 31.527 31.700 -0.910 0.000 0.997 102 G N 0.011 108.144 108.800 -1.112 0.000 2.485 102 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 102 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 102 G C 0.956 175.761 174.900 -0.158 0.000 1.115 102 G CA 0.839 45.636 45.100 -0.506 0.000 0.751 102 G HN 0.654 nan 8.290 nan 0.000 0.567 103 Y N -0.401 119.862 120.300 -0.062 0.000 2.639 103 Y HA 0.270 4.820 4.550 0.000 0.000 0.297 103 Y C 1.107 177.028 175.900 0.035 0.000 1.151 103 Y CA 0.057 58.148 58.100 -0.014 0.000 1.335 103 Y CB -0.086 38.359 38.460 -0.026 0.000 0.994 103 Y HN 0.193 nan 8.280 nan 0.000 0.548 104 E N 0.073 120.286 120.200 0.022 0.000 3.786 104 E HA 0.086 4.436 4.350 0.000 0.000 0.215 104 E C 0.015 176.677 176.600 0.104 0.000 1.188 104 E CA -0.418 56.052 56.400 0.116 0.000 1.248 104 E CB -0.269 29.482 29.700 0.085 0.000 1.260 104 E HN 0.273 nan 8.360 nan 0.000 0.426 105 F N 0.513 120.409 119.950 -0.089 0.000 2.063 105 F HA -0.287 4.240 4.527 -0.000 0.000 0.297 105 F C 1.325 177.095 175.800 -0.050 0.000 1.099 105 F CA 1.830 59.731 58.000 -0.165 0.000 1.220 105 F CB -0.167 38.593 39.000 -0.400 0.000 0.972 105 F HN 0.295 nan 8.300 nan 0.000 0.487 106 F N -0.430 119.687 119.950 0.278 0.000 2.795 106 F HA 0.041 4.568 4.527 0.000 0.000 0.303 106 F C 1.317 177.117 175.800 -0.000 0.000 1.186 106 F CA 0.240 58.277 58.000 0.063 0.000 1.415 106 F CB -0.329 38.668 39.000 -0.006 0.000 1.106 106 F HN -0.049 nan 8.300 nan 0.000 0.558 107 L N -1.547 119.776 121.223 0.167 0.000 2.966 107 L HA 0.165 4.505 4.340 0.000 0.000 0.262 107 L C 0.303 177.250 176.870 0.128 0.000 1.165 107 L CA -0.013 54.902 54.840 0.124 0.000 0.978 107 L CB -0.010 42.114 42.059 0.109 0.000 1.337 107 L HN 0.136 nan 8.230 nan 0.000 0.563 108 H N 2.023 121.094 119.070 0.003 0.000 2.517 108 H HA 0.156 4.712 4.556 0.000 0.000 0.317 108 H C -0.082 175.245 175.328 -0.001 0.000 1.080 108 H CA -0.329 55.676 56.048 -0.071 0.000 1.301 108 H CB 1.347 30.992 29.762 -0.195 0.000 1.425 108 H HN 0.172 nan 8.280 nan 0.000 0.471 109 N N 3.220 121.699 118.700 -0.367 0.000 2.389 109 N HA -0.002 4.738 4.740 0.000 0.000 0.260 109 N C -0.862 174.300 175.510 -0.580 0.000 1.191 109 N CA -0.428 52.411 53.050 -0.352 0.000 0.885 109 N CB 0.389 38.735 38.487 -0.236 0.000 1.162 109 N HN 0.454 nan 8.380 nan 0.000 0.512 110 D N 0.179 119.972 120.400 -1.012 0.000 2.462 110 D HA 0.107 4.747 4.640 0.000 0.000 0.221 110 D C -0.135 175.826 176.300 -0.566 0.000 1.173 110 D CA 0.054 53.648 54.000 -0.678 0.000 0.831 110 D CB 1.169 41.679 40.800 -0.483 0.000 1.001 110 D HN 0.306 nan 8.370 nan 0.000 0.499 111 V N -1.080 118.408 119.914 -0.710 0.000 2.709 111 V HA 0.477 4.597 4.120 0.000 0.000 0.308 111 V C -0.168 175.437 176.094 -0.816 0.000 1.062 111 V CA -1.338 60.562 62.300 -0.665 0.000 0.901 111 V CB 1.954 33.325 31.823 -0.754 0.000 1.003 111 V HN -0.185 nan 8.190 nan 0.000 0.425 112 N N 3.180 121.543 118.700 -0.561 0.000 2.427 112 N HA 0.124 4.864 4.740 0.000 0.000 0.269 112 N C 0.068 175.326 175.510 -0.420 0.000 1.235 112 N CA 0.040 52.825 53.050 -0.441 0.000 0.934 112 N CB 0.283 38.634 38.487 -0.226 0.000 1.121 112 N HN 0.883 nan 8.380 nan 0.000 0.480 113 W N 2.474 123.719 121.300 -0.093 0.000 3.204 113 W HA 0.121 4.781 4.660 0.000 0.000 0.249 113 W C 1.127 177.703 176.519 0.096 0.000 1.322 113 W CA -0.567 56.778 57.345 0.000 0.000 1.593 113 W CB 0.173 29.627 29.460 -0.011 0.000 1.122 113 W HN 0.574 nan 8.180 nan 0.000 0.710 114 c N 0.637 119.381 118.600 0.240 0.000 2.791 114 c HA 0.003 4.573 4.570 0.000 0.000 0.270 114 c C 2.744 176.935 174.090 0.168 0.000 1.257 114 c CA 0.088 56.561 56.329 0.241 0.000 1.699 114 c CB -1.410 41.258 42.510 0.264 0.000 1.904 114 c HN 0.536 nan 8.230 nan 0.000 0.603 115 M N 0.647 120.318 119.600 0.118 0.000 2.192 115 M HA -0.130 4.350 4.480 0.000 0.000 0.259 115 M C 1.729 178.100 176.300 0.118 0.000 1.071 115 M CA 2.596 57.947 55.300 0.084 0.000 1.082 115 M CB -0.468 32.147 32.600 0.026 0.000 1.373 115 M HN 0.206 nan 8.290 nan 0.000 0.408 116 A N 0.468 123.389 122.820 0.168 0.000 2.308 116 A HA 0.260 4.580 4.320 0.000 0.000 0.217 116 A C 0.467 178.128 177.584 0.128 0.000 1.216 116 A CA -0.439 51.690 52.037 0.153 0.000 0.864 116 A CB -0.465 18.651 19.000 0.194 0.000 0.902 116 A HN 0.633 nan 8.150 nan 0.000 0.499 117 N N -0.048 118.730 118.700 0.130 0.000 2.399 117 N HA 0.009 4.749 4.740 0.000 0.000 0.250 117 N C 0.718 176.276 175.510 0.080 0.000 1.272 117 N CA 0.002 53.117 53.050 0.108 0.000 0.928 117 N CB 0.611 39.168 38.487 0.117 0.000 1.158 117 N HN 0.423 nan 8.380 nan 0.000 0.463 118 E N 0.415 120.654 120.200 0.065 0.000 2.130 118 E HA -0.206 4.144 4.350 0.000 0.000 0.196 118 E C 0.068 176.696 176.600 0.046 0.000 0.998 118 E CA 1.124 57.553 56.400 0.049 0.000 0.806 118 E CB 0.198 29.920 29.700 0.038 0.000 0.738 118 E HN 0.410 nan 8.360 nan 0.000 0.459 119 N N -0.854 117.878 118.700 0.052 0.000 2.410 119 N HA 0.025 4.765 4.740 0.000 0.000 0.287 119 N C -0.327 175.227 175.510 0.072 0.000 1.044 119 N CA 0.056 53.136 53.050 0.051 0.000 0.881 119 N CB 1.747 40.255 38.487 0.036 0.000 1.405 119 N HN -0.028 nan 8.380 nan 0.000 0.490 120 S N 0.870 116.616 115.700 0.076 0.000 2.603 120 S HA -0.046 4.424 4.470 0.000 0.000 0.220 120 S C 1.021 175.694 174.600 0.122 0.000 0.967 120 S CA -0.173 58.086 58.200 0.098 0.000 0.920 120 S CB -0.495 62.751 63.200 0.077 0.000 0.773 120 S HN 0.653 nan 8.310 nan 0.000 0.529 121 T N 1.288 115.908 114.554 0.110 0.000 2.834 121 T HA 0.308 4.658 4.350 0.000 0.000 0.298 121 T C -0.361 174.462 174.700 0.204 0.000 0.966 121 T CA -0.730 61.452 62.100 0.138 0.000 1.141 121 T CB -0.303 68.620 68.868 0.092 0.000 0.905 121 T HN 0.252 nan 8.240 nan 0.000 0.535 122 F N 4.966 124.974 119.950 0.097 0.000 2.504 122 F HA 0.308 4.835 4.527 -0.000 0.000 0.369 122 F C 0.920 176.840 175.800 0.199 0.000 1.082 122 F CA -0.467 57.614 58.000 0.136 0.000 1.216 122 F CB 0.739 39.804 39.000 0.108 0.000 1.108 122 F HN 0.925 nan 8.300 nan 0.000 0.554 123 H N 4.984 123.676 119.070 -0.631 0.000 2.368 123 H HA 0.282 4.838 4.556 -0.000 0.000 0.311 123 H C -0.066 174.770 175.328 -0.820 0.000 1.042 123 H CA 1.210 56.919 56.048 -0.566 0.000 1.377 123 H CB 0.427 30.031 29.762 -0.264 0.000 1.473 123 H HN 0.706 nan 8.280 nan 0.000 0.593 124 c N -1.635 116.458 118.600 -0.845 0.000 3.306 124 c HA 0.700 5.270 4.570 0.000 0.000 0.335 124 c C -0.609 173.479 174.090 -0.003 0.000 1.382 124 c CA -0.789 55.257 56.329 -0.472 0.000 1.254 124 c CB 1.376 43.705 42.510 -0.303 0.000 1.555 124 c HN 0.393 nan 8.230 nan 0.000 0.463 125 T N 2.086 116.767 114.554 0.212 0.000 2.823 125 T HA 0.786 5.136 4.350 0.000 0.000 0.279 125 T C 0.253 175.064 174.700 0.186 0.000 0.998 125 T CA 0.066 62.343 62.100 0.295 0.000 0.994 125 T CB 1.543 70.590 68.868 0.297 0.000 0.960 125 T HN 1.151 nan 8.240 nan 0.000 0.448 126 T N -0.427 114.256 114.554 0.216 0.000 2.948 126 T HA 0.669 5.019 4.350 0.000 0.000 0.285 126 T C -0.277 174.539 174.700 0.193 0.000 1.019 126 T CA -0.850 61.351 62.100 0.169 0.000 1.013 126 T CB 1.380 70.331 68.868 0.139 0.000 1.117 126 T HN 0.284 nan 8.240 nan 0.000 0.533 127 S N 1.204 116.975 115.700 0.118 0.000 2.252 127 S HA 0.433 4.903 4.470 0.000 0.000 0.187 127 S C -0.353 174.163 174.600 -0.140 0.000 1.587 127 S CA -0.696 57.478 58.200 -0.044 0.000 1.215 127 S CB 0.373 63.666 63.200 0.156 0.000 1.085 127 S HN 0.687 nan 8.310 nan 0.000 0.466 128 V N 3.471 123.298 119.914 -0.144 0.000 2.530 128 V HA 0.281 4.401 4.120 0.000 0.000 0.282 128 V C 0.178 176.187 176.094 -0.141 0.000 1.048 128 V CA -0.722 61.526 62.300 -0.088 0.000 0.997 128 V CB 1.002 32.843 31.823 0.030 0.000 0.987 128 V HN 0.650 nan 8.190 nan 0.000 0.477 129 L N 6.314 127.473 121.223 -0.106 0.000 2.315 129 L HA 0.273 4.613 4.340 0.000 0.000 0.283 129 L C 0.754 177.616 176.870 -0.013 0.000 1.089 129 L CA 0.748 55.543 54.840 -0.074 0.000 0.833 129 L CB 1.161 43.181 42.059 -0.065 0.000 1.170 129 L HN 0.495 nan 8.230 nan 0.000 0.442 130 V N 4.603 124.521 119.914 0.008 0.000 2.331 130 V HA 0.509 4.629 4.120 0.000 0.000 0.242 130 V C 1.188 177.321 176.094 0.066 0.000 1.034 130 V CA 1.081 63.396 62.300 0.025 0.000 1.027 130 V CB -0.761 31.068 31.823 0.011 0.000 0.667 130 V HN 1.000 nan 8.190 nan 0.000 0.457 131 G N -1.427 107.448 108.800 0.125 0.000 2.327 131 G HA2 0.298 4.258 3.960 0.000 0.000 0.291 131 G HA3 0.298 4.258 3.960 0.000 0.000 0.291 131 G C -1.517 173.502 174.900 0.198 0.000 1.290 131 G CA -0.930 44.273 45.100 0.171 0.000 0.857 131 G HN 0.114 nan 8.290 nan 0.000 0.520 132 L N 0.809 122.075 121.223 0.071 0.000 2.461 132 L HA 0.470 4.810 4.340 0.000 0.000 0.272 132 L C 1.202 178.013 176.870 -0.099 0.000 1.197 132 L CA -0.159 54.573 54.840 -0.180 0.000 0.836 132 L CB 1.015 42.934 42.059 -0.232 0.000 1.105 132 L HN 0.817 nan 8.230 nan 0.000 0.477 133 A N 5.200 127.939 122.820 -0.135 0.000 2.302 133 A HA 0.555 4.875 4.320 0.000 0.000 0.295 133 A C -0.286 177.261 177.584 -0.061 0.000 1.235 133 A CA -0.386 51.619 52.037 -0.054 0.000 0.876 133 A CB 0.167 19.154 19.000 -0.021 0.000 1.133 133 A HN 0.743 nan 8.150 nan 0.000 0.533 134 K N 0.000 120.379 120.400 -0.035 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 134 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543