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 1gcw_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWTQEERDE ISKTFQGTDM KTVVTQALDR MFKVYPWTNR YFQXXXXFRS DATA SEQUENCE SIHAGIVVGA LQDAVKHMDD VKTLFKDLSK KHADDLHVDP GSFHLLTDCI DATA SEQUENCE IVELAYLRKD CFTPHIQGIW DKFFEVVIDA ISK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.947 176.094 -0.245 0.000 1.182 1 V CA 0.000 62.177 62.300 -0.206 0.000 1.235 1 V CB 0.000 31.621 31.823 -0.337 0.000 1.184 2 H N 5.007 123.868 119.070 -0.347 0.000 2.511 2 H HA 0.635 5.192 4.556 0.002 0.000 0.346 2 H C -1.268 173.808 175.328 -0.420 0.000 1.128 2 H CA 0.018 55.912 56.048 -0.257 0.000 1.342 2 H CB 1.149 30.815 29.762 -0.160 0.000 1.470 2 H HN 0.693 nan 8.280 nan 0.000 0.546 3 W N 3.875 124.670 121.300 -0.843 0.000 2.715 3 W HA 0.285 4.946 4.660 0.001 0.000 0.331 3 W C -0.495 175.595 176.519 -0.715 0.000 1.031 3 W CA -0.796 56.183 57.345 -0.610 0.000 1.237 3 W CB 1.965 31.242 29.460 -0.306 0.000 1.378 3 W HN 0.544 nan 8.180 nan 0.000 0.454 4 T N 1.849 116.311 114.554 -0.153 0.000 2.868 4 T HA -0.066 4.285 4.350 0.002 0.000 0.292 4 T C 0.985 175.687 174.700 0.004 0.000 1.028 4 T CA -0.249 61.836 62.100 -0.024 0.000 1.059 4 T CB 1.296 70.208 68.868 0.073 0.000 0.991 4 T HN 0.395 nan 8.240 nan 0.000 0.531 5 Q N 0.877 120.682 119.800 0.009 0.000 2.291 5 Q HA -0.071 4.270 4.340 0.002 0.000 0.205 5 Q C 2.071 178.053 176.000 -0.030 0.000 0.970 5 Q CA 1.477 57.269 55.803 -0.019 0.000 0.876 5 Q CB -0.100 28.635 28.738 -0.005 0.000 0.935 5 Q HN 0.807 nan 8.270 nan 0.000 0.455 6 E N -0.124 120.075 120.200 -0.001 0.000 2.076 6 E HA -0.169 4.182 4.350 0.002 0.000 0.190 6 E C 1.332 177.905 176.600 -0.044 0.000 0.979 6 E CA 0.973 57.372 56.400 -0.002 0.000 0.807 6 E CB 0.029 29.758 29.700 0.048 0.000 0.761 6 E HN 0.505 nan 8.360 nan 0.000 0.454 7 E N 0.199 120.382 120.200 -0.027 0.000 2.208 7 E HA -0.149 4.202 4.350 0.002 0.000 0.193 7 E C 2.191 178.650 176.600 -0.236 0.000 0.988 7 E CA 0.496 56.856 56.400 -0.067 0.000 0.828 7 E CB -0.018 29.783 29.700 0.168 0.000 0.763 7 E HN 0.119 nan 8.360 nan 0.000 0.478 8 R N 0.800 121.171 120.500 -0.215 0.000 2.090 8 R HA -0.122 4.219 4.340 0.002 0.000 0.228 8 R C 1.552 177.680 176.300 -0.287 0.000 1.110 8 R CA 1.316 57.204 56.100 -0.354 0.000 0.973 8 R CB 0.178 30.323 30.300 -0.260 0.000 0.869 8 R HN 0.016 nan 8.270 nan 0.000 0.440 9 D N 0.182 120.472 120.400 -0.182 0.000 2.103 9 D HA -0.160 4.481 4.640 0.002 0.000 0.199 9 D C 1.697 177.920 176.300 -0.128 0.000 0.978 9 D CA 1.190 55.112 54.000 -0.129 0.000 0.829 9 D CB -0.035 40.721 40.800 -0.074 0.000 0.981 9 D HN 0.211 nan 8.370 nan 0.000 0.464 10 E N 0.760 120.871 120.200 -0.147 0.000 2.058 10 E HA -0.147 4.204 4.350 0.002 0.000 0.194 10 E C 2.132 178.628 176.600 -0.173 0.000 0.997 10 E CA 1.166 57.493 56.400 -0.122 0.000 0.801 10 E CB -0.491 29.111 29.700 -0.162 0.000 0.746 10 E HN 0.314 nan 8.360 nan 0.000 0.450 11 I N -0.043 120.261 120.570 -0.444 0.000 2.252 11 I HA -0.207 3.964 4.170 0.002 0.000 0.245 11 I C 2.555 178.581 176.117 -0.152 0.000 1.102 11 I CA 1.101 62.058 61.300 -0.571 0.000 1.385 11 I CB -0.393 36.984 38.000 -1.038 0.000 1.064 11 I HN 0.161 nan 8.210 nan 0.000 0.414 12 S N 0.696 116.278 115.700 -0.198 0.000 2.356 12 S HA -0.220 4.251 4.470 0.002 0.000 0.223 12 S C 2.036 176.646 174.600 0.017 0.000 1.032 12 S CA 1.665 59.806 58.200 -0.098 0.000 1.005 12 S CB -0.036 63.076 63.200 -0.147 0.000 0.867 12 S HN 0.189 nan 8.310 nan 0.000 0.449 13 K N 0.673 121.076 120.400 0.004 0.000 2.057 13 K HA 0.014 4.335 4.320 0.002 0.000 0.207 13 K C 2.243 178.884 176.600 0.067 0.000 1.049 13 K CA 1.831 58.137 56.287 0.033 0.000 0.931 13 K CB -0.999 31.515 32.500 0.023 0.000 0.714 13 K HN 0.345 nan 8.250 nan 0.000 0.440 14 T N 0.167 114.786 114.554 0.109 0.000 2.684 14 T HA -0.119 4.232 4.350 0.002 0.000 0.267 14 T C 1.444 176.112 174.700 -0.053 0.000 1.036 14 T CA 1.393 63.529 62.100 0.060 0.000 1.148 14 T CB -0.367 68.624 68.868 0.205 0.000 0.863 14 T HN 0.103 nan 8.240 nan 0.000 0.436 15 F N 0.979 120.969 119.950 0.066 0.000 2.699 15 F HA 0.093 4.621 4.527 0.002 0.000 0.298 15 F C 2.555 178.364 175.800 0.015 0.000 1.154 15 F CA 0.487 58.511 58.000 0.039 0.000 1.457 15 F CB -0.073 38.934 39.000 0.012 0.000 1.106 15 F HN 0.165 nan 8.300 nan 0.000 0.585 16 Q N -0.938 118.946 119.800 0.139 0.000 2.394 16 Q HA 0.123 4.464 4.340 0.002 0.000 0.218 16 Q C 1.991 178.017 176.000 0.043 0.000 0.907 16 Q CA 0.810 56.661 55.803 0.080 0.000 0.919 16 Q CB 0.292 29.061 28.738 0.052 0.000 1.051 16 Q HN 0.368 nan 8.270 nan 0.000 0.538 17 G N -0.189 108.627 108.800 0.027 0.000 3.228 17 G HA2 0.146 4.107 3.960 0.002 0.000 0.245 17 G HA3 0.146 4.107 3.960 0.002 0.000 0.245 17 G C -0.051 174.845 174.900 -0.007 0.000 1.051 17 G CA 0.022 45.128 45.100 0.010 0.000 0.809 17 G HN 0.154 nan 8.290 nan 0.000 0.531 18 T N 0.114 114.653 114.554 -0.025 0.000 2.855 18 T HA 0.361 4.712 4.350 0.002 0.000 0.281 18 T C -1.199 173.467 174.700 -0.056 0.000 1.007 18 T CA -0.549 61.518 62.100 -0.054 0.000 1.009 18 T CB 2.512 71.322 68.868 -0.097 0.000 0.983 18 T HN -0.075 nan 8.240 nan 0.000 0.455 19 D N 2.931 123.302 120.400 -0.048 0.000 2.498 19 D HA 0.090 4.731 4.640 0.002 0.000 0.229 19 D C 1.154 177.423 176.300 -0.051 0.000 1.188 19 D CA -0.377 53.604 54.000 -0.032 0.000 1.028 19 D CB 0.127 40.914 40.800 -0.023 0.000 1.087 19 D HN 0.253 nan 8.370 nan 0.000 0.510 20 M N 1.939 121.503 119.600 -0.061 0.000 2.213 20 M HA -0.132 4.350 4.480 0.002 0.000 0.263 20 M C 1.913 178.210 176.300 -0.005 0.000 1.062 20 M CA 1.031 56.284 55.300 -0.079 0.000 1.105 20 M CB -0.617 31.925 32.600 -0.095 0.000 1.385 20 M HN 0.381 nan 8.290 nan 0.000 0.417 21 K N -0.245 120.168 120.400 0.022 0.000 2.044 21 K HA -0.164 4.157 4.320 0.002 0.000 0.210 21 K C 1.826 178.427 176.600 0.001 0.000 1.049 21 K CA 1.891 58.193 56.287 0.025 0.000 0.927 21 K CB -0.022 32.493 32.500 0.024 0.000 0.713 21 K HN 0.278 nan 8.250 nan 0.000 0.443 22 T N 0.720 115.266 114.554 -0.013 0.000 2.777 22 T HA -0.083 4.268 4.350 0.002 0.000 0.266 22 T C 1.882 176.561 174.700 -0.034 0.000 1.040 22 T CA 1.105 63.191 62.100 -0.023 0.000 1.141 22 T CB -0.041 68.812 68.868 -0.024 0.000 0.868 22 T HN -0.017 nan 8.240 nan 0.000 0.444 23 V N 1.310 121.195 119.914 -0.048 0.000 2.255 23 V HA -0.155 3.966 4.120 0.002 0.000 0.247 23 V C 2.640 178.703 176.094 -0.053 0.000 1.051 23 V CA 1.501 63.761 62.300 -0.068 0.000 1.018 23 V CB -0.670 31.087 31.823 -0.111 0.000 0.641 23 V HN 0.313 nan 8.190 nan 0.000 0.445 24 V N -0.383 119.518 119.914 -0.022 0.000 2.515 24 V HA -0.244 3.877 4.120 0.002 0.000 0.250 24 V C 2.523 178.602 176.094 -0.025 0.000 1.058 24 V CA 2.416 64.713 62.300 -0.005 0.000 1.064 24 V CB -0.972 30.881 31.823 0.050 0.000 0.675 24 V HN 0.615 nan 8.190 nan 0.000 0.461 25 T N -0.045 114.496 114.554 -0.022 0.000 2.708 25 T HA -0.249 4.102 4.350 0.002 0.000 0.266 25 T C 1.900 176.570 174.700 -0.049 0.000 1.037 25 T CA 1.751 63.835 62.100 -0.026 0.000 1.146 25 T CB -0.263 68.591 68.868 -0.023 0.000 0.865 25 T HN 0.597 nan 8.240 nan 0.000 0.435 26 Q N 0.564 120.331 119.800 -0.056 0.000 2.230 26 Q HA 0.139 4.480 4.340 0.002 0.000 0.202 26 Q C 2.611 178.548 176.000 -0.106 0.000 0.963 26 Q CA 1.009 56.769 55.803 -0.073 0.000 0.866 26 Q CB -0.227 28.471 28.738 -0.066 0.000 0.931 26 Q HN 0.522 nan 8.270 nan 0.000 0.452 27 A N 1.021 123.776 122.820 -0.108 0.000 1.897 27 A HA -0.102 4.219 4.320 0.002 0.000 0.215 27 A C 2.048 179.512 177.584 -0.200 0.000 1.181 27 A CA 0.834 52.790 52.037 -0.135 0.000 0.620 27 A CB -0.488 18.445 19.000 -0.111 0.000 0.821 27 A HN 0.262 nan 8.150 nan 0.000 0.443 28 L N -0.514 120.576 121.223 -0.222 0.000 2.027 28 L HA -0.174 4.167 4.340 0.002 0.000 0.206 28 L C 2.107 178.625 176.870 -0.586 0.000 1.074 28 L CA 1.510 56.077 54.840 -0.454 0.000 0.745 28 L CB -0.528 41.358 42.059 -0.290 0.000 0.898 28 L HN 0.343 nan 8.230 nan 0.000 0.433 29 D N -0.514 119.770 120.400 -0.194 0.000 2.178 29 D HA -0.200 4.441 4.640 0.002 0.000 0.201 29 D C 2.195 178.449 176.300 -0.077 0.000 0.980 29 D CA 0.961 54.964 54.000 0.005 0.000 0.842 29 D CB -0.030 40.785 40.800 0.025 0.000 0.948 29 D HN 0.246 nan 8.370 nan 0.000 0.472 30 R N 0.407 120.812 120.500 -0.159 0.000 2.066 30 R HA -0.072 4.269 4.340 0.002 0.000 0.232 30 R C 2.376 178.544 176.300 -0.220 0.000 1.131 30 R CA 0.944 56.938 56.100 -0.176 0.000 0.955 30 R CB -0.253 29.941 30.300 -0.177 0.000 0.851 30 R HN 0.102 nan 8.270 nan 0.000 0.432 31 M N -0.065 119.381 119.600 -0.257 0.000 2.080 31 M HA -0.177 4.304 4.480 0.002 0.000 0.260 31 M C 1.570 177.762 176.300 -0.179 0.000 1.068 31 M CA 1.841 57.019 55.300 -0.203 0.000 1.109 31 M CB -0.183 32.250 32.600 -0.279 0.000 1.342 31 M HN 0.212 nan 8.290 nan 0.000 0.405 32 F N 0.147 120.031 119.950 -0.110 0.000 2.216 32 F HA -0.234 4.294 4.527 0.002 0.000 0.300 32 F C 2.413 178.118 175.800 -0.158 0.000 1.085 32 F CA 0.758 58.686 58.000 -0.121 0.000 1.326 32 F CB -0.324 38.620 39.000 -0.093 0.000 1.027 32 F HN 0.192 nan 8.300 nan 0.000 0.497 33 K N 0.693 121.086 120.400 -0.013 0.000 2.128 33 K HA -0.003 4.318 4.320 0.002 0.000 0.202 33 K C 1.662 178.131 176.600 -0.218 0.000 1.050 33 K CA 1.039 57.270 56.287 -0.093 0.000 0.966 33 K CB -0.531 31.914 32.500 -0.092 0.000 0.759 33 K HN 0.062 nan 8.250 nan 0.000 0.454 34 V N -0.008 119.673 119.914 -0.388 0.000 2.488 34 V HA -0.049 4.072 4.120 0.002 0.000 0.246 34 V C 0.410 176.009 176.094 -0.825 0.000 1.046 34 V CA 1.004 62.908 62.300 -0.660 0.000 1.053 34 V CB -0.510 30.709 31.823 -1.005 0.000 0.679 34 V HN 0.141 nan 8.190 nan 0.000 0.458 35 Y N -0.411 119.624 120.300 -0.441 0.000 2.919 35 Y HA 0.376 4.927 4.550 0.002 0.000 0.341 35 Y C -1.796 173.559 175.900 -0.908 0.000 1.045 35 Y CA -2.297 55.189 58.100 -1.023 0.000 1.218 35 Y CB 0.632 38.450 38.460 -1.070 0.000 1.137 35 Y HN 0.148 nan 8.280 nan 0.000 0.577 36 P HA -0.244 nan 4.420 nan 0.000 0.216 36 P C 1.312 178.595 177.300 -0.028 0.000 1.154 36 P CA 2.073 65.100 63.100 -0.121 0.000 0.865 36 P CB -0.056 31.657 31.700 0.021 0.000 0.789 37 W N 0.125 121.505 121.300 0.134 0.000 2.387 37 W HA -0.146 4.514 4.660 0.001 0.000 0.272 37 W C 1.540 178.145 176.519 0.143 0.000 1.224 37 W CA 1.638 59.035 57.345 0.088 0.000 1.210 37 W CB -2.672 26.827 29.460 0.066 0.000 1.125 37 W HN -0.028 nan 8.180 nan 0.000 0.572 38 T N -2.041 112.526 114.554 0.023 0.000 3.051 38 T HA -0.112 4.239 4.350 0.002 0.000 0.269 38 T C 1.269 176.297 174.700 0.547 0.000 1.127 38 T CA 1.475 63.817 62.100 0.403 0.000 1.107 38 T CB -0.817 68.201 68.868 0.250 0.000 0.898 38 T HN 0.438 nan 8.240 nan 0.000 0.517 39 N N 0.936 119.808 118.700 0.288 0.000 2.216 39 N HA 0.033 4.774 4.740 0.002 0.000 0.183 39 N C 2.076 177.637 175.510 0.085 0.000 1.017 39 N CA 0.568 53.690 53.050 0.120 0.000 0.861 39 N CB -0.220 38.234 38.487 -0.055 0.000 0.986 39 N HN 0.323 nan 8.380 nan 0.000 0.428 40 R N 0.004 120.502 120.500 -0.003 0.000 2.139 40 R HA -0.188 4.153 4.340 0.002 0.000 0.243 40 R C 1.125 177.318 176.300 -0.178 0.000 1.145 40 R CA 1.404 57.423 56.100 -0.135 0.000 0.976 40 R CB -0.213 29.943 30.300 -0.239 0.000 0.866 40 R HN 0.381 nan 8.270 nan 0.000 0.449 41 Y N -1.067 119.222 120.300 -0.018 0.000 2.421 41 Y HA -0.107 4.444 4.550 0.002 0.000 0.292 41 Y C 0.685 176.321 175.900 -0.440 0.000 1.136 41 Y CA 0.834 58.794 58.100 -0.233 0.000 1.255 41 Y CB 0.123 38.373 38.460 -0.350 0.000 0.991 41 Y HN -0.018 nan 8.280 nan 0.000 0.552 42 F N 0.170 120.042 119.950 -0.129 0.000 2.942 42 F HA 0.314 4.842 4.527 0.002 0.000 0.324 42 F C 0.400 175.984 175.800 -0.360 0.000 1.265 42 F CA -0.558 57.197 58.000 -0.409 0.000 1.255 42 F CB -0.197 38.278 39.000 -0.876 0.000 1.048 42 F HN -0.093 nan 8.300 nan 0.000 0.512 49 R N 4.096 124.002 120.500 -0.991 0.000 2.514 49 R HA 0.353 4.694 4.340 0.002 0.000 0.296 49 R C 0.457 176.250 176.300 -0.844 0.000 1.012 49 R CA -0.143 55.469 56.100 -0.813 0.000 0.897 49 R CB 2.033 32.142 30.300 -0.319 0.000 1.184 49 R HN 0.803 nan 8.270 nan 0.000 0.440 50 S N 0.655 115.952 115.700 -0.672 0.000 2.419 50 S HA -0.188 4.283 4.470 0.002 0.000 0.233 50 S C 1.551 176.096 174.600 -0.092 0.000 1.016 50 S CA 1.557 59.636 58.200 -0.202 0.000 0.974 50 S CB -0.132 63.099 63.200 0.051 0.000 0.786 50 S HN 0.592 nan 8.310 nan 0.000 0.492 51 S N 2.277 117.903 115.700 -0.124 0.000 2.359 51 S HA -0.004 4.468 4.470 0.002 0.000 0.224 51 S C 1.721 176.293 174.600 -0.047 0.000 1.035 51 S CA 1.161 59.320 58.200 -0.068 0.000 1.018 51 S CB -0.425 62.733 63.200 -0.070 0.000 0.876 51 S HN 0.378 nan 8.310 nan 0.000 0.448 52 I N 0.940 121.472 120.570 -0.063 0.000 2.584 52 I HA 0.014 4.185 4.170 0.002 0.000 0.255 52 I C 2.258 178.395 176.117 0.033 0.000 1.145 52 I CA 1.050 62.342 61.300 -0.014 0.000 1.462 52 I CB -1.201 36.792 38.000 -0.012 0.000 1.102 52 I HN 0.279 nan 8.210 nan 0.000 0.433 53 H N 1.526 120.569 119.070 -0.044 0.000 2.357 53 H HA -0.019 4.538 4.556 0.002 0.000 0.301 53 H C 2.195 177.585 175.328 0.103 0.000 1.082 53 H CA 1.642 57.741 56.048 0.084 0.000 1.342 53 H CB 0.103 29.981 29.762 0.193 0.000 1.389 53 H HN 0.252 nan 8.280 nan 0.000 0.511 54 A N 0.014 122.830 122.820 -0.005 0.000 1.927 54 A HA -0.206 4.115 4.320 0.002 0.000 0.220 54 A C 2.751 180.320 177.584 -0.025 0.000 1.185 54 A CA 1.901 53.932 52.037 -0.011 0.000 0.639 54 A CB -1.509 17.497 19.000 0.011 0.000 0.820 54 A HN 0.595 nan 8.150 nan 0.000 0.451 55 G N -0.087 108.701 108.800 -0.021 0.000 2.476 55 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 55 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 55 G C 1.417 176.312 174.900 -0.009 0.000 1.164 55 G CA 1.368 46.469 45.100 0.003 0.000 0.768 55 G HN 0.476 nan 8.290 nan 0.000 0.560 56 I N 0.280 120.804 120.570 -0.077 0.000 2.226 56 I HA -0.108 4.063 4.170 0.002 0.000 0.245 56 I C 2.790 178.878 176.117 -0.047 0.000 1.100 56 I CA 0.491 61.749 61.300 -0.071 0.000 1.374 56 I CB -0.353 37.571 38.000 -0.125 0.000 1.057 56 I HN 0.035 nan 8.210 nan 0.000 0.413 57 V N -0.083 119.776 119.914 -0.091 0.000 2.307 57 V HA -0.223 3.898 4.120 0.002 0.000 0.245 57 V C 2.425 178.594 176.094 0.125 0.000 1.045 57 V CA 1.571 63.884 62.300 0.022 0.000 1.024 57 V CB -0.351 31.496 31.823 0.040 0.000 0.651 57 V HN 0.248 nan 8.190 nan 0.000 0.449 58 V N 0.857 120.852 119.914 0.135 0.000 2.490 58 V HA -0.162 3.959 4.120 0.002 0.000 0.250 58 V C 2.583 178.789 176.094 0.187 0.000 1.061 58 V CA 1.976 64.414 62.300 0.230 0.000 1.064 58 V CB -1.313 30.632 31.823 0.202 0.000 0.670 58 V HN 0.621 nan 8.190 nan 0.000 0.461 59 G N -0.300 108.570 108.800 0.116 0.000 2.418 59 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 59 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 59 G C 1.728 176.695 174.900 0.111 0.000 1.158 59 G CA 1.006 46.162 45.100 0.094 0.000 0.771 59 G HN 0.603 nan 8.290 nan 0.000 0.545 60 A N 0.289 123.187 122.820 0.130 0.000 1.929 60 A HA 0.244 4.565 4.320 0.002 0.000 0.216 60 A C 2.397 180.172 177.584 0.318 0.000 1.176 60 A CA 0.887 53.043 52.037 0.199 0.000 0.628 60 A CB -0.285 18.762 19.000 0.078 0.000 0.816 60 A HN 0.336 nan 8.150 nan 0.000 0.444 61 L N -1.197 120.193 121.223 0.279 0.000 2.109 61 L HA -0.179 4.162 4.340 0.002 0.000 0.207 61 L C 2.799 179.614 176.870 -0.092 0.000 1.086 61 L CA 1.566 56.576 54.840 0.284 0.000 0.760 61 L CB -0.393 41.955 42.059 0.482 0.000 0.910 61 L HN 0.487 nan 8.230 nan 0.000 0.437 62 Q N 0.018 119.730 119.800 -0.148 0.000 2.170 62 Q HA -0.230 4.111 4.340 0.002 0.000 0.203 62 Q C 1.751 177.666 176.000 -0.143 0.000 0.976 62 Q CA 1.565 57.181 55.803 -0.311 0.000 0.858 62 Q CB 0.100 28.799 28.738 -0.065 0.000 0.907 62 Q HN 0.325 nan 8.270 nan 0.000 0.433 63 D N -0.605 119.805 120.400 0.016 0.000 2.097 63 D HA -0.099 4.542 4.640 0.002 0.000 0.197 63 D C 1.579 177.947 176.300 0.113 0.000 0.984 63 D CA 1.389 55.451 54.000 0.104 0.000 0.826 63 D CB -0.228 40.646 40.800 0.123 0.000 0.973 63 D HN 0.370 nan 8.370 nan 0.000 0.460 64 A N 0.108 122.940 122.820 0.021 0.000 2.019 64 A HA -0.111 4.210 4.320 0.002 0.000 0.219 64 A C 2.447 180.001 177.584 -0.049 0.000 1.164 64 A CA 1.058 53.043 52.037 -0.086 0.000 0.644 64 A CB -0.446 18.480 19.000 -0.123 0.000 0.805 64 A HN 0.176 nan 8.150 nan 0.000 0.449 65 V N -0.051 119.767 119.914 -0.160 0.000 2.323 65 V HA -0.170 3.951 4.120 0.002 0.000 0.244 65 V C 2.394 178.318 176.094 -0.283 0.000 1.041 65 V CA 1.972 64.069 62.300 -0.338 0.000 1.025 65 V CB -0.504 30.975 31.823 -0.573 0.000 0.656 65 V HN 0.517 nan 8.190 nan 0.000 0.451 66 K N -0.569 119.705 120.400 -0.209 0.000 2.442 66 K HA -0.114 4.207 4.320 0.002 0.000 0.198 66 K C 0.321 176.530 176.600 -0.652 0.000 1.042 66 K CA 0.998 57.070 56.287 -0.357 0.000 0.958 66 K CB -0.024 32.300 32.500 -0.293 0.000 0.766 66 K HN 0.658 nan 8.250 nan 0.000 0.474 67 H N -1.610 117.368 119.070 -0.154 0.000 2.907 67 H HA 0.171 4.728 4.556 0.002 0.000 0.233 67 H C 0.651 175.899 175.328 -0.134 0.000 1.285 67 H CA -0.242 55.730 56.048 -0.127 0.000 0.981 67 H CB 0.221 29.918 29.762 -0.108 0.000 2.255 67 H HN -0.031 nan 8.280 nan 0.000 0.601 68 M N 0.310 119.835 119.600 -0.125 0.000 2.146 68 M HA -0.254 4.227 4.480 0.002 0.000 0.256 68 M C 1.114 177.483 176.300 0.115 0.000 1.075 68 M CA 1.825 57.035 55.300 -0.150 0.000 1.082 68 M CB 0.085 32.306 32.600 -0.632 0.000 1.355 68 M HN 0.441 nan 8.290 nan 0.000 0.402 69 D N -0.237 120.226 120.400 0.104 0.000 2.149 69 D HA -0.127 4.514 4.640 0.002 0.000 0.198 69 D C 0.489 176.860 176.300 0.118 0.000 0.990 69 D CA 1.294 55.409 54.000 0.191 0.000 0.839 69 D CB -0.127 40.740 40.800 0.111 0.000 0.948 69 D HN 0.318 nan 8.370 nan 0.000 0.460 70 D N -0.342 120.091 120.400 0.056 0.000 2.552 70 D HA 0.111 4.752 4.640 0.002 0.000 0.285 70 D C 0.965 177.222 176.300 -0.073 0.000 1.206 70 D CA -0.227 53.775 54.000 0.004 0.000 0.826 70 D CB 0.838 41.642 40.800 0.006 0.000 1.179 70 D HN -0.259 nan 8.370 nan 0.000 0.508 71 V N 2.076 121.909 119.914 -0.134 0.000 2.548 71 V HA -0.150 3.971 4.120 0.002 0.000 0.249 71 V C 2.474 178.393 176.094 -0.291 0.000 1.055 71 V CA 1.188 63.267 62.300 -0.368 0.000 1.065 71 V CB -0.380 31.152 31.823 -0.485 0.000 0.681 71 V HN 0.299 nan 8.190 nan 0.000 0.462 72 K N 1.758 122.080 120.400 -0.131 0.000 2.059 72 K HA -0.267 4.054 4.320 0.002 0.000 0.212 72 K C 2.136 178.725 176.600 -0.018 0.000 1.050 72 K CA 2.563 58.820 56.287 -0.050 0.000 0.927 72 K CB -0.637 31.846 32.500 -0.029 0.000 0.714 72 K HN 0.671 nan 8.250 nan 0.000 0.447 73 T N -1.549 112.985 114.554 -0.034 0.000 3.014 73 T HA -0.023 4.328 4.350 0.002 0.000 0.263 73 T C 1.819 176.512 174.700 -0.012 0.000 1.078 73 T CA 0.763 62.855 62.100 -0.013 0.000 1.135 73 T CB -0.205 68.653 68.868 -0.016 0.000 0.895 73 T HN 0.267 nan 8.240 nan 0.000 0.480 74 L N -0.732 120.452 121.223 -0.066 0.000 2.217 74 L HA 0.366 4.707 4.340 0.002 0.000 0.211 74 L C 1.453 178.428 176.870 0.176 0.000 1.107 74 L CA 1.213 56.013 54.840 -0.067 0.000 0.783 74 L CB -0.223 41.687 42.059 -0.249 0.000 0.919 74 L HN 0.298 nan 8.230 nan 0.000 0.442 75 F N -1.243 118.679 119.950 -0.048 0.000 2.639 75 F HA 0.097 4.625 4.527 0.001 0.000 0.302 75 F C 1.891 177.670 175.800 -0.036 0.000 1.097 75 F CA -0.508 57.465 58.000 -0.045 0.000 1.294 75 F CB 0.359 39.317 39.000 -0.070 0.000 1.027 75 F HN 0.022 nan 8.300 nan 0.000 0.550 76 K N 0.911 121.399 120.400 0.146 0.000 2.152 76 K HA -0.207 4.114 4.320 0.002 0.000 0.206 76 K C 1.348 177.982 176.600 0.056 0.000 1.048 76 K CA 1.752 58.085 56.287 0.075 0.000 0.933 76 K CB -0.012 32.516 32.500 0.046 0.000 0.721 76 K HN 0.054 nan 8.250 nan 0.000 0.447 77 D N -0.307 120.128 120.400 0.059 0.000 2.249 77 D HA -0.062 4.579 4.640 0.002 0.000 0.205 77 D C 1.622 177.937 176.300 0.026 0.000 0.962 77 D CA 0.508 54.528 54.000 0.034 0.000 0.860 77 D CB 0.149 40.967 40.800 0.030 0.000 0.955 77 D HN 0.112 nan 8.370 nan 0.000 0.505 78 L N 0.413 121.644 121.223 0.013 0.000 2.072 78 L HA -0.054 4.287 4.340 0.002 0.000 0.205 78 L C 2.354 179.286 176.870 0.104 0.000 1.079 78 L CA 1.130 55.973 54.840 0.004 0.000 0.752 78 L CB -0.446 41.447 42.059 -0.277 0.000 0.906 78 L HN -0.143 nan 8.230 nan 0.000 0.436 79 S N -0.593 115.115 115.700 0.014 0.000 2.354 79 S HA -0.273 4.198 4.470 0.002 0.000 0.219 79 S C 2.004 176.645 174.600 0.068 0.000 1.035 79 S CA 1.661 59.865 58.200 0.006 0.000 1.037 79 S CB -0.251 62.945 63.200 -0.007 0.000 0.956 79 S HN 0.315 nan 8.310 nan 0.000 0.428 80 K N 0.992 121.417 120.400 0.042 0.000 2.059 80 K HA -0.233 4.088 4.320 0.002 0.000 0.212 80 K C 2.186 178.790 176.600 0.007 0.000 1.050 80 K CA 1.773 58.075 56.287 0.025 0.000 0.927 80 K CB -0.159 32.349 32.500 0.013 0.000 0.714 80 K HN 0.135 nan 8.250 nan 0.000 0.447 81 K N -0.223 120.179 120.400 0.005 0.000 1.991 81 K HA -0.204 4.117 4.320 0.002 0.000 0.212 81 K C 1.922 178.456 176.600 -0.110 0.000 1.049 81 K CA 2.158 58.401 56.287 -0.073 0.000 0.932 81 K CB -0.185 32.251 32.500 -0.107 0.000 0.717 81 K HN 0.301 nan 8.250 nan 0.000 0.441 82 H N -0.682 118.374 119.070 -0.023 0.000 2.423 82 H HA 0.024 4.581 4.556 0.002 0.000 0.297 82 H C 1.713 177.056 175.328 0.025 0.000 1.075 82 H CA 1.434 57.501 56.048 0.032 0.000 1.342 82 H CB -0.070 29.824 29.762 0.220 0.000 1.395 82 H HN 0.391 nan 8.280 nan 0.000 0.530 83 A N 0.569 123.479 122.820 0.151 0.000 1.832 83 A HA -0.127 4.194 4.320 0.002 0.000 0.214 83 A C 1.821 179.384 177.584 -0.034 0.000 1.204 83 A CA 1.747 53.839 52.037 0.091 0.000 0.606 83 A CB -0.241 18.814 19.000 0.091 0.000 0.849 83 A HN 0.291 nan 8.150 nan 0.000 0.445 84 D N -0.928 119.422 120.400 -0.084 0.000 2.183 84 D HA -0.057 4.584 4.640 0.002 0.000 0.205 84 D C 1.335 177.384 176.300 -0.418 0.000 0.962 84 D CA 1.348 55.249 54.000 -0.165 0.000 0.849 84 D CB -0.209 40.554 40.800 -0.062 0.000 0.978 84 D HN 0.391 nan 8.370 nan 0.000 0.488 85 D N -0.395 119.809 120.400 -0.327 0.000 2.201 85 D HA -0.049 4.592 4.640 0.002 0.000 0.209 85 D C 1.815 177.870 176.300 -0.408 0.000 0.961 85 D CA 0.339 54.142 54.000 -0.328 0.000 0.861 85 D CB 0.251 40.944 40.800 -0.179 0.000 0.997 85 D HN -0.060 nan 8.370 nan 0.000 0.486 86 L N -0.127 120.896 121.223 -0.333 0.000 2.307 86 L HA 0.159 4.500 4.340 0.002 0.000 0.211 86 L C 0.171 177.031 176.870 -0.017 0.000 1.099 86 L CA 0.855 55.584 54.840 -0.186 0.000 0.816 86 L CB -1.211 40.717 42.059 -0.218 0.000 0.952 86 L HN 0.248 nan 8.230 nan 0.000 0.455 87 H N -2.574 116.522 119.070 0.044 0.000 2.880 87 H HA -0.103 4.454 4.556 0.002 0.000 0.304 87 H C -0.077 175.315 175.328 0.108 0.000 1.259 87 H CA -0.069 56.028 56.048 0.082 0.000 1.153 87 H CB -1.887 27.927 29.762 0.087 0.000 1.395 87 H HN -0.017 nan 8.280 nan 0.000 0.420 88 V N 1.247 121.170 119.914 0.014 0.000 2.427 88 V HA -0.002 4.119 4.120 0.002 0.000 0.268 88 V C 1.060 177.016 176.094 -0.229 0.000 1.046 88 V CA -0.248 61.848 62.300 -0.340 0.000 0.970 88 V CB 1.212 32.666 31.823 -0.616 0.000 1.001 88 V HN 0.405 nan 8.190 nan 0.000 0.476 89 D N 8.417 128.733 120.400 -0.140 0.000 2.531 89 D HA 0.012 4.653 4.640 0.002 0.000 0.239 89 D C -1.244 174.951 176.300 -0.174 0.000 1.144 89 D CA -0.995 52.970 54.000 -0.059 0.000 0.869 89 D CB 1.776 42.584 40.800 0.013 0.000 1.160 89 D HN 0.322 nan 8.370 nan 0.000 0.484 90 P HA -0.084 nan 4.420 nan 0.000 0.226 90 P C 1.018 178.425 177.300 0.178 0.000 1.146 90 P CA 0.623 63.861 63.100 0.229 0.000 0.773 90 P CB 0.162 31.996 31.700 0.223 0.000 0.772 91 G N -0.683 108.152 108.800 0.059 0.000 3.042 91 G HA2 -0.018 3.943 3.960 0.002 0.000 0.212 91 G HA3 -0.018 3.943 3.960 0.002 0.000 0.212 91 G C 1.236 176.206 174.900 0.117 0.000 1.166 91 G CA 0.103 45.261 45.100 0.096 0.000 0.767 91 G HN 0.222 nan 8.290 nan 0.000 0.546 92 S N 0.138 115.798 115.700 -0.067 0.000 2.524 92 S HA 0.197 4.668 4.470 0.002 0.000 0.215 92 S C 1.490 175.942 174.600 -0.246 0.000 0.986 92 S CA -0.490 57.633 58.200 -0.129 0.000 0.911 92 S CB -0.129 62.997 63.200 -0.123 0.000 0.805 92 S HN 0.254 nan 8.310 nan 0.000 0.501 93 F N 2.434 122.366 119.950 -0.031 0.000 2.161 93 F HA -0.139 4.389 4.527 0.002 0.000 0.300 93 F C 2.359 178.111 175.800 -0.079 0.000 1.089 93 F CA 1.527 59.483 58.000 -0.073 0.000 1.282 93 F CB -0.958 38.008 39.000 -0.056 0.000 1.010 93 F HN 0.479 nan 8.300 nan 0.000 0.485 94 H N -1.113 118.010 119.070 0.089 0.000 2.521 94 H HA -0.039 4.518 4.556 0.002 0.000 0.286 94 H C 1.785 177.072 175.328 -0.069 0.000 1.034 94 H CA 1.285 57.341 56.048 0.015 0.000 1.278 94 H CB -0.716 29.063 29.762 0.029 0.000 1.386 94 H HN 0.298 nan 8.280 nan 0.000 0.567 95 L N -0.338 120.403 121.223 -0.803 0.000 2.083 95 L HA -0.122 4.219 4.340 0.002 0.000 0.209 95 L C 2.369 179.048 176.870 -0.318 0.000 1.083 95 L CA 0.935 55.315 54.840 -0.767 0.000 0.752 95 L CB -0.349 41.247 42.059 -0.771 0.000 0.899 95 L HN 0.354 nan 8.230 nan 0.000 0.433 96 L N -0.148 120.945 121.223 -0.216 0.000 2.044 96 L HA -0.137 4.204 4.340 0.002 0.000 0.205 96 L C 2.743 179.491 176.870 -0.203 0.000 1.075 96 L CA 2.422 57.172 54.840 -0.150 0.000 0.747 96 L CB -0.860 41.157 42.059 -0.070 0.000 0.903 96 L HN 0.381 nan 8.230 nan 0.000 0.435 97 T N -3.937 110.458 114.554 -0.264 0.000 2.788 97 T HA -0.164 4.187 4.350 0.002 0.000 0.268 97 T C 1.661 176.148 174.700 -0.356 0.000 1.044 97 T CA 1.324 63.088 62.100 -0.559 0.000 1.139 97 T CB -0.677 67.807 68.868 -0.641 0.000 0.867 97 T HN 0.297 nan 8.240 nan 0.000 0.454 98 D N 0.681 121.004 120.400 -0.130 0.000 2.144 98 D HA -0.024 4.617 4.640 0.002 0.000 0.199 98 D C 2.274 178.562 176.300 -0.019 0.000 0.984 98 D CA 0.738 54.742 54.000 0.006 0.000 0.834 98 D CB -0.736 40.115 40.800 0.084 0.000 0.955 98 D HN 0.472 nan 8.370 nan 0.000 0.465 99 C N 0.239 119.505 119.300 -0.058 0.000 2.440 99 C HA -0.001 4.460 4.460 0.002 0.000 0.278 99 C C 2.789 177.712 174.990 -0.111 0.000 1.295 99 C CA -0.066 58.910 59.018 -0.071 0.000 1.738 99 C CB -0.864 26.827 27.740 -0.082 0.000 1.987 99 C HN 0.349 nan 8.230 nan 0.000 0.492 100 I N 0.361 120.842 120.570 -0.147 0.000 2.394 100 I HA -0.180 3.991 4.170 0.002 0.000 0.251 100 I C 2.288 178.343 176.117 -0.103 0.000 1.136 100 I CA 1.546 62.769 61.300 -0.128 0.000 1.425 100 I CB -0.302 37.609 38.000 -0.148 0.000 1.079 100 I HN 0.310 nan 8.210 nan 0.000 0.425 101 I N -0.152 120.389 120.570 -0.048 0.000 2.252 101 I HA -0.239 3.932 4.170 0.002 0.000 0.245 101 I C 2.452 178.475 176.117 -0.156 0.000 1.102 101 I CA 1.057 62.365 61.300 0.014 0.000 1.385 101 I CB -0.068 38.056 38.000 0.206 0.000 1.064 101 I HN -0.032 nan 8.210 nan 0.000 0.414 102 V N 0.480 120.333 119.914 -0.102 0.000 2.407 102 V HA -0.245 3.876 4.120 0.002 0.000 0.248 102 V C 2.444 178.440 176.094 -0.163 0.000 1.055 102 V CA 1.636 63.863 62.300 -0.122 0.000 1.049 102 V CB -0.566 31.209 31.823 -0.081 0.000 0.662 102 V HN 0.397 nan 8.190 nan 0.000 0.455 103 E N -0.153 119.952 120.200 -0.159 0.000 2.072 103 E HA -0.135 4.216 4.350 0.002 0.000 0.191 103 E C 2.214 178.708 176.600 -0.177 0.000 0.985 103 E CA 1.062 57.386 56.400 -0.127 0.000 0.801 103 E CB -0.218 29.409 29.700 -0.122 0.000 0.750 103 E HN 0.502 nan 8.360 nan 0.000 0.452 104 L N 0.344 121.370 121.223 -0.329 0.000 2.056 104 L HA -0.115 4.226 4.340 0.002 0.000 0.207 104 L C 2.472 178.904 176.870 -0.730 0.000 1.078 104 L CA 1.040 55.589 54.840 -0.485 0.000 0.749 104 L CB -0.399 41.301 42.059 -0.598 0.000 0.901 104 L HN 0.052 nan 8.230 nan 0.000 0.433 105 A N -1.070 121.145 122.820 -1.009 0.000 1.972 105 A HA -0.289 4.032 4.320 0.002 0.000 0.219 105 A C 2.139 179.521 177.584 -0.337 0.000 1.169 105 A CA 1.489 52.912 52.037 -1.023 0.000 0.635 105 A CB -0.798 17.826 19.000 -0.625 0.000 0.810 105 A HN 0.527 nan 8.150 nan 0.000 0.446 106 Y N -0.947 119.155 120.300 -0.331 0.000 2.286 106 Y HA -0.028 4.523 4.550 0.002 0.000 0.293 106 Y C 2.008 177.814 175.900 -0.157 0.000 1.124 106 Y CA 1.151 59.138 58.100 -0.189 0.000 1.178 106 Y CB -0.036 38.331 38.460 -0.155 0.000 1.010 106 Y HN 0.281 nan 8.280 nan 0.000 0.536 107 L N 0.992 122.103 121.223 -0.186 0.000 1.937 107 L HA -0.176 4.165 4.340 0.002 0.000 0.213 107 L C 2.178 178.936 176.870 -0.186 0.000 1.077 107 L CA 1.914 56.631 54.840 -0.205 0.000 0.758 107 L CB -0.772 41.198 42.059 -0.149 0.000 0.888 107 L HN 0.041 nan 8.230 nan 0.000 0.433 108 R N -0.313 120.113 120.500 -0.123 0.000 2.341 108 R HA -0.092 4.249 4.340 0.002 0.000 0.213 108 R C 0.892 177.192 176.300 -0.001 0.000 1.082 108 R CA 0.160 56.251 56.100 -0.016 0.000 1.017 108 R CB -0.175 30.204 30.300 0.133 0.000 0.860 108 R HN 0.303 nan 8.270 nan 0.000 0.473 109 K N 0.110 120.468 120.400 -0.070 0.000 1.931 109 K HA -0.283 4.038 4.320 0.002 0.000 0.126 109 K C 0.824 177.464 176.600 0.066 0.000 1.372 109 K CA 2.382 58.646 56.287 -0.039 0.000 0.483 109 K CB -1.350 31.105 32.500 -0.075 0.000 0.562 109 K HN 0.389 nan 8.250 nan 0.000 0.923 110 D N 0.226 120.659 120.400 0.055 0.000 2.378 110 D HA -0.032 4.609 4.640 0.002 0.000 0.222 110 D C 1.521 177.885 176.300 0.106 0.000 0.980 110 D CA 0.905 54.955 54.000 0.083 0.000 0.907 110 D CB -0.397 40.434 40.800 0.051 0.000 0.899 110 D HN 0.366 nan 8.370 nan 0.000 0.527 111 C N -0.318 119.050 119.300 0.113 0.000 2.539 111 C HA 0.168 4.629 4.460 0.002 0.000 0.271 111 C C 0.336 175.439 174.990 0.188 0.000 1.412 111 C CA -0.419 58.670 59.018 0.119 0.000 1.729 111 C CB -1.987 25.810 27.740 0.096 0.000 1.739 111 C HN 0.313 nan 8.230 nan 0.000 0.570 112 F N 2.348 122.328 119.950 0.050 0.000 2.461 112 F HA 0.247 4.775 4.527 0.002 0.000 0.321 112 F C 1.266 177.121 175.800 0.092 0.000 1.203 112 F CA -0.606 57.439 58.000 0.075 0.000 1.238 112 F CB -0.207 38.822 39.000 0.049 0.000 1.528 112 F HN 0.145 nan 8.300 nan 0.000 0.554 113 T N 0.313 114.873 114.554 0.010 0.000 2.748 113 T HA 0.144 4.495 4.350 0.002 0.000 0.304 113 T C -1.553 173.128 174.700 -0.032 0.000 1.041 113 T CA -1.261 60.855 62.100 0.026 0.000 1.033 113 T CB 0.865 69.764 68.868 0.051 0.000 0.995 113 T HN 0.147 nan 8.240 nan 0.000 0.536 114 P HA -0.165 nan 4.420 nan 0.000 0.217 114 P C 1.434 178.747 177.300 0.020 0.000 1.148 114 P CA 1.210 64.334 63.100 0.040 0.000 0.828 114 P CB -0.219 31.523 31.700 0.071 0.000 0.783 115 H N -0.004 119.038 119.070 -0.046 0.000 2.293 115 H HA -0.110 4.447 4.556 0.002 0.000 0.300 115 H C 1.750 177.032 175.328 -0.077 0.000 1.082 115 H CA 1.400 57.422 56.048 -0.042 0.000 1.308 115 H CB -0.238 29.506 29.762 -0.029 0.000 1.375 115 H HN -0.095 nan 8.280 nan 0.000 0.495 116 I N 1.427 121.910 120.570 -0.145 0.000 2.208 116 I HA -0.289 3.882 4.170 0.002 0.000 0.245 116 I C 2.723 178.669 176.117 -0.286 0.000 1.097 116 I CA 1.243 62.401 61.300 -0.237 0.000 1.363 116 I CB -1.423 36.411 38.000 -0.278 0.000 1.051 116 I HN 0.450 nan 8.210 nan 0.000 0.413 117 Q N 1.040 120.567 119.800 -0.456 0.000 2.096 117 Q HA -0.176 4.165 4.340 0.002 0.000 0.204 117 Q C 2.266 178.302 176.000 0.061 0.000 0.982 117 Q CA 2.107 57.785 55.803 -0.208 0.000 0.850 117 Q CB -0.365 28.346 28.738 -0.046 0.000 0.901 117 Q HN 0.511 nan 8.270 nan 0.000 0.422 118 G N 1.139 109.921 108.800 -0.031 0.000 2.450 118 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 118 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 118 G C 1.402 176.291 174.900 -0.018 0.000 1.130 118 G CA 0.951 46.044 45.100 -0.012 0.000 0.760 118 G HN 0.386 nan 8.290 nan 0.000 0.557 119 I N -1.093 119.412 120.570 -0.108 0.000 2.163 119 I HA -0.137 4.034 4.170 0.002 0.000 0.240 119 I C 2.599 178.672 176.117 -0.074 0.000 1.081 119 I CA 1.047 62.259 61.300 -0.147 0.000 1.353 119 I CB -0.275 37.536 38.000 -0.315 0.000 1.054 119 I HN 0.249 nan 8.210 nan 0.000 0.407 120 W N 1.140 122.496 121.300 0.093 0.000 2.363 120 W HA -0.218 4.443 4.660 0.002 0.000 0.296 120 W C 2.424 179.125 176.519 0.304 0.000 1.212 120 W CA 1.203 58.666 57.345 0.195 0.000 1.260 120 W CB -0.408 29.228 29.460 0.294 0.000 1.131 120 W HN 0.200 nan 8.180 nan 0.000 0.530 121 D N 0.528 121.212 120.400 0.473 0.000 2.144 121 D HA -0.213 4.428 4.640 0.002 0.000 0.199 121 D C 1.983 178.456 176.300 0.288 0.000 0.984 121 D CA 1.219 55.453 54.000 0.391 0.000 0.834 121 D CB -0.082 40.875 40.800 0.261 0.000 0.955 121 D HN 0.142 nan 8.370 nan 0.000 0.465 122 K N -0.331 120.191 120.400 0.203 0.000 2.025 122 K HA -0.156 4.165 4.320 0.002 0.000 0.207 122 K C 2.295 179.019 176.600 0.207 0.000 1.049 122 K CA 0.599 56.959 56.287 0.122 0.000 0.933 122 K CB -0.445 32.073 32.500 0.030 0.000 0.714 122 K HN 0.068 nan 8.250 nan 0.000 0.438 123 F N 1.131 121.174 119.950 0.154 0.000 2.065 123 F HA -0.220 4.308 4.527 0.002 0.000 0.298 123 F C 1.773 177.642 175.800 0.115 0.000 1.112 123 F CA 1.661 59.746 58.000 0.141 0.000 1.212 123 F CB -0.689 38.169 39.000 -0.237 0.000 0.975 123 F HN 0.000 nan 8.300 nan 0.000 0.476 124 F N 0.352 120.363 119.950 0.102 0.000 2.259 124 F HA -0.111 4.417 4.527 0.002 0.000 0.298 124 F C 2.553 178.348 175.800 -0.008 0.000 1.088 124 F CA 1.137 59.129 58.000 -0.014 0.000 1.358 124 F CB -0.486 38.644 39.000 0.217 0.000 1.040 124 F HN 0.032 nan 8.300 nan 0.000 0.505 125 E N 0.111 120.444 120.200 0.221 0.000 2.204 125 E HA -0.162 4.189 4.350 0.002 0.000 0.195 125 E C 2.177 178.805 176.600 0.048 0.000 0.990 125 E CA 0.821 57.296 56.400 0.125 0.000 0.821 125 E CB 0.076 29.833 29.700 0.094 0.000 0.750 125 E HN 0.191 nan 8.360 nan 0.000 0.477 126 V N -0.155 119.764 119.914 0.008 0.000 2.407 126 V HA -0.159 3.962 4.120 0.002 0.000 0.245 126 V C 2.158 178.213 176.094 -0.064 0.000 1.041 126 V CA 0.887 63.168 62.300 -0.032 0.000 1.040 126 V CB 0.226 32.053 31.823 0.007 0.000 0.671 126 V HN 0.154 nan 8.190 nan 0.000 0.455 127 V N -0.057 119.783 119.914 -0.124 0.000 2.626 127 V HA -0.200 3.921 4.120 0.002 0.000 0.252 127 V C 2.089 178.199 176.094 0.027 0.000 1.067 127 V CA 1.838 64.100 62.300 -0.063 0.000 1.081 127 V CB -0.345 31.425 31.823 -0.087 0.000 0.686 127 V HN 0.454 nan 8.190 nan 0.000 0.468 128 I N 0.079 120.660 120.570 0.019 0.000 2.353 128 I HA -0.188 3.983 4.170 0.002 0.000 0.248 128 I C 2.287 178.359 176.117 -0.075 0.000 1.119 128 I CA 1.710 62.991 61.300 -0.031 0.000 1.417 128 I CB -0.305 37.736 38.000 0.069 0.000 1.078 128 I HN 0.347 nan 8.210 nan 0.000 0.421 129 D N 1.308 121.692 120.400 -0.028 0.000 2.097 129 D HA -0.168 4.473 4.640 0.002 0.000 0.195 129 D C 2.091 178.369 176.300 -0.037 0.000 0.989 129 D CA 1.479 55.462 54.000 -0.028 0.000 0.827 129 D CB 0.058 40.846 40.800 -0.020 0.000 0.966 129 D HN 0.265 nan 8.370 nan 0.000 0.456 130 A N -0.556 122.254 122.820 -0.016 0.000 2.248 130 A HA 0.047 4.369 4.320 0.002 0.000 0.210 130 A C 2.107 179.740 177.584 0.082 0.000 1.174 130 A CA 0.522 52.582 52.037 0.037 0.000 0.750 130 A CB -0.479 18.522 19.000 0.001 0.000 0.780 130 A HN 0.471 nan 8.150 nan 0.000 0.478 131 I N -1.054 119.452 120.570 -0.108 0.000 4.312 131 I HA 0.051 4.222 4.170 0.002 0.000 0.324 131 I C 0.167 175.974 176.117 -0.517 0.000 1.298 131 I CA 0.320 61.389 61.300 -0.384 0.000 1.231 131 I CB 0.565 38.124 38.000 -0.735 0.000 1.152 131 I HN 0.239 nan 8.210 nan 0.000 0.421 132 S N 1.684 117.179 115.700 -0.341 0.000 2.411 132 S HA 0.361 4.832 4.470 0.002 0.000 0.294 132 S C 0.047 174.632 174.600 -0.025 0.000 1.115 132 S CA -0.763 57.361 58.200 -0.127 0.000 1.071 132 S CB 1.329 64.535 63.200 0.010 0.000 0.967 132 S HN 0.017 nan 8.310 nan 0.000 0.488 133 K N 0.000 120.412 120.400 0.020 0.000 2.780 133 K HA 0.000 4.321 4.320 0.002 0.000 0.191 133 K CA 0.000 56.304 56.287 0.028 0.000 0.838 133 K CB 0.000 32.530 32.500 0.050 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543