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 3d75_1_A DATA FIRST_RESID 3 DATA SEQUENCE DWVPPEVFDL VAEDKARcMS EHGTTQAQID DVNKGNLVNE PSITcYMYcL DATA SEQUENCE LEAFSLVDDE ANVDEDIMLG LLPDQLQERA QSVMGKcLPT SGSDNcNKIY DATA SEQUENCE NLAKcVQESA PDVWFVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.092 176.300 -0.347 0.000 2.045 3 D CA 0.000 53.717 54.000 -0.473 0.000 0.868 3 D CB 0.000 40.141 40.800 -1.098 0.000 0.688 4 W N 0.095 121.304 121.300 -0.151 0.000 2.331 4 W HA -0.044 4.586 4.660 -0.051 0.000 0.291 4 W C 0.164 176.614 176.519 -0.115 0.000 1.214 4 W CA 0.192 57.471 57.345 -0.111 0.000 1.228 4 W CB -1.315 28.087 29.460 -0.097 0.000 1.135 4 W HN 0.012 nan 8.180 nan 0.000 0.537 5 V N 5.557 124.999 119.914 -0.787 0.000 2.611 5 V HA -0.103 3.987 4.120 -0.049 0.000 0.296 5 V C -1.169 174.844 176.094 -0.136 0.000 1.006 5 V CA -0.523 61.408 62.300 -0.615 0.000 1.194 5 V CB -1.161 30.092 31.823 -0.951 0.000 0.871 5 V HN -0.089 nan 8.190 nan 0.000 0.470 6 P HA 0.250 nan 4.420 nan 0.000 0.277 6 P C -1.992 175.380 177.300 0.119 0.000 1.240 6 P CA -1.955 61.176 63.100 0.052 0.000 0.798 6 P CB 0.736 32.467 31.700 0.052 0.000 0.979 7 P HA -0.135 nan 4.420 nan 0.000 0.221 7 P C 0.706 178.114 177.300 0.180 0.000 1.145 7 P CA 1.389 64.599 63.100 0.184 0.000 0.795 7 P CB 0.107 31.840 31.700 0.055 0.000 0.775 8 E N -0.473 119.781 120.200 0.091 0.000 2.427 8 E HA -0.041 4.279 4.350 -0.049 0.000 0.196 8 E C 1.915 178.522 176.600 0.012 0.000 1.028 8 E CA 0.370 56.799 56.400 0.048 0.000 0.864 8 E CB -0.775 28.936 29.700 0.018 0.000 0.813 8 E HN 0.115 nan 8.360 nan 0.000 0.514 9 V N 0.076 119.976 119.914 -0.023 0.000 2.488 9 V HA -0.154 3.937 4.120 -0.049 0.000 0.246 9 V C 1.571 177.550 176.094 -0.193 0.000 1.046 9 V CA 1.260 63.451 62.300 -0.182 0.000 1.053 9 V CB -0.475 31.149 31.823 -0.331 0.000 0.679 9 V HN 0.215 nan 8.190 nan 0.000 0.458 10 F N 0.408 120.335 119.950 -0.038 0.000 2.171 10 F HA -0.144 4.354 4.527 -0.048 0.000 0.300 10 F C 2.340 178.146 175.800 0.010 0.000 1.090 10 F CA 1.782 59.780 58.000 -0.004 0.000 1.293 10 F CB -0.303 38.698 39.000 0.002 0.000 1.013 10 F HN 0.166 nan 8.300 nan 0.000 0.486 11 D N 0.157 120.652 120.400 0.158 0.000 2.183 11 D HA -0.113 4.498 4.640 -0.049 0.000 0.203 11 D C 2.457 178.789 176.300 0.053 0.000 0.969 11 D CA 0.512 54.568 54.000 0.093 0.000 0.842 11 D CB -0.179 40.668 40.800 0.079 0.000 0.957 11 D HN 0.230 nan 8.370 nan 0.000 0.484 12 L N 0.665 121.892 121.223 0.007 0.000 2.013 12 L HA -0.195 4.116 4.340 -0.049 0.000 0.212 12 L C 2.375 179.257 176.870 0.020 0.000 1.073 12 L CA 1.421 56.245 54.840 -0.027 0.000 0.753 12 L CB -0.109 41.873 42.059 -0.128 0.000 0.890 12 L HN 0.037 nan 8.230 nan 0.000 0.432 13 V N -4.316 115.599 119.914 0.002 0.000 3.406 13 V HA 0.120 4.211 4.120 -0.049 0.000 0.263 13 V C 2.369 178.576 176.094 0.190 0.000 1.172 13 V CA 0.857 63.266 62.300 0.181 0.000 1.140 13 V CB -0.699 31.188 31.823 0.107 0.000 0.784 13 V HN 0.341 nan 8.190 nan 0.000 0.467 14 A N 0.989 123.890 122.820 0.136 0.000 1.873 14 A HA -0.309 3.982 4.320 -0.049 0.000 0.218 14 A C 2.265 179.919 177.584 0.117 0.000 1.193 14 A CA 2.495 54.612 52.037 0.134 0.000 0.629 14 A CB -0.703 18.364 19.000 0.111 0.000 0.826 14 A HN 0.670 nan 8.150 nan 0.000 0.447 15 E N -0.534 119.725 120.200 0.098 0.000 2.047 15 E HA -0.192 4.129 4.350 -0.049 0.000 0.191 15 E C 1.488 178.127 176.600 0.064 0.000 0.987 15 E CA 1.138 57.581 56.400 0.072 0.000 0.799 15 E CB -0.110 29.623 29.700 0.056 0.000 0.752 15 E HN 0.576 nan 8.360 nan 0.000 0.449 16 D N 0.422 120.861 120.400 0.065 0.000 2.149 16 D HA -0.206 4.404 4.640 -0.049 0.000 0.198 16 D C 1.844 178.165 176.300 0.034 0.000 0.990 16 D CA 1.065 55.063 54.000 -0.003 0.000 0.839 16 D CB -0.140 40.595 40.800 -0.107 0.000 0.948 16 D HN 0.167 nan 8.370 nan 0.000 0.460 17 K N 1.021 121.494 120.400 0.121 0.000 2.009 17 K HA -0.142 4.148 4.320 -0.049 0.000 0.210 17 K C 2.119 178.850 176.600 0.219 0.000 1.049 17 K CA 1.504 57.920 56.287 0.216 0.000 0.929 17 K CB -0.091 32.554 32.500 0.241 0.000 0.714 17 K HN -0.000 nan 8.250 nan 0.000 0.440 18 A N 1.594 124.497 122.820 0.138 0.000 1.908 18 A HA -0.213 4.077 4.320 -0.049 0.000 0.218 18 A C 2.205 179.841 177.584 0.088 0.000 1.181 18 A CA 1.827 53.925 52.037 0.101 0.000 0.627 18 A CB -0.667 18.375 19.000 0.070 0.000 0.818 18 A HN 0.493 nan 8.150 nan 0.000 0.445 19 R N -0.752 119.789 120.500 0.068 0.000 2.066 19 R HA -0.129 4.181 4.340 -0.049 0.000 0.232 19 R C 2.143 178.474 176.300 0.051 0.000 1.131 19 R CA 1.899 58.020 56.100 0.035 0.000 0.955 19 R CB -0.754 29.550 30.300 0.007 0.000 0.851 19 R HN 0.516 nan 8.270 nan 0.000 0.432 20 c N 0.757 119.420 118.600 0.105 0.000 2.429 20 c HA -0.041 4.499 4.570 -0.049 0.000 0.277 20 c C 2.709 177.037 174.090 0.396 0.000 1.262 20 c CA 0.809 57.270 56.329 0.219 0.000 1.733 20 c CB -0.761 41.787 42.510 0.062 0.000 2.010 20 c HN 0.580 nan 8.230 nan 0.000 0.483 21 M N -0.030 119.795 119.600 0.376 0.000 2.132 21 M HA -0.141 4.310 4.480 -0.049 0.000 0.263 21 M C 2.526 178.892 176.300 0.111 0.000 1.065 21 M CA 1.614 57.047 55.300 0.223 0.000 1.122 21 M CB -0.582 32.063 32.600 0.076 0.000 1.365 21 M HN 0.413 nan 8.290 nan 0.000 0.411 22 S N 0.361 116.100 115.700 0.066 0.000 2.356 22 S HA -0.168 4.272 4.470 -0.049 0.000 0.223 22 S C 1.680 176.251 174.600 -0.048 0.000 1.032 22 S CA 1.468 59.673 58.200 0.010 0.000 1.005 22 S CB -0.199 63.003 63.200 0.004 0.000 0.867 22 S HN 0.452 nan 8.310 nan 0.000 0.449 23 E N -0.687 119.431 120.200 -0.136 0.000 2.160 23 E HA -0.158 4.162 4.350 -0.049 0.000 0.195 23 E C 1.337 177.666 176.600 -0.452 0.000 0.991 23 E CA 1.189 57.367 56.400 -0.370 0.000 0.810 23 E CB -0.076 29.220 29.700 -0.673 0.000 0.742 23 E HN 0.636 nan 8.360 nan 0.000 0.466 24 H N -1.871 117.248 119.070 0.081 0.000 2.986 24 H HA 0.208 4.726 4.556 -0.064 0.000 0.267 24 H C 1.111 176.474 175.328 0.058 0.000 1.072 24 H CA 0.710 56.809 56.048 0.085 0.000 1.202 24 H CB 1.444 31.292 29.762 0.143 0.000 1.535 24 H HN 0.256 nan 8.280 nan 0.000 0.522 25 G N 2.177 111.037 108.800 0.100 0.000 2.176 25 G HA2 -0.282 3.648 3.960 -0.049 0.000 0.252 25 G HA3 -0.282 3.648 3.960 -0.049 0.000 0.252 25 G C 0.141 175.068 174.900 0.045 0.000 1.024 25 G CA 0.604 45.739 45.100 0.057 0.000 0.755 25 G HN 0.338 nan 8.290 nan 0.000 0.507 26 T N 1.248 115.830 114.554 0.046 0.000 2.869 26 T HA 0.547 4.867 4.350 -0.049 0.000 0.295 26 T C 0.868 175.513 174.700 -0.092 0.000 0.987 26 T CA 0.526 62.597 62.100 -0.047 0.000 1.109 26 T CB 1.577 70.338 68.868 -0.179 0.000 0.932 26 T HN 0.961 nan 8.240 nan 0.000 0.518 27 T N 0.514 115.009 114.554 -0.098 0.000 2.929 27 T HA 0.318 4.638 4.350 -0.049 0.000 0.284 27 T C 1.201 175.825 174.700 -0.127 0.000 1.014 27 T CA -0.831 61.217 62.100 -0.087 0.000 1.051 27 T CB 1.646 70.484 68.868 -0.049 0.000 1.028 27 T HN 0.366 nan 8.240 nan 0.000 0.485 28 Q N 1.817 121.559 119.800 -0.096 0.000 2.096 28 Q HA -0.036 4.274 4.340 -0.049 0.000 0.204 28 Q C 2.376 178.335 176.000 -0.069 0.000 0.982 28 Q CA 2.474 58.224 55.803 -0.088 0.000 0.850 28 Q CB -1.148 27.561 28.738 -0.048 0.000 0.901 28 Q HN 0.962 nan 8.270 nan 0.000 0.422 29 A N 0.109 122.900 122.820 -0.048 0.000 1.948 29 A HA -0.313 3.978 4.320 -0.049 0.000 0.220 29 A C 2.016 179.581 177.584 -0.032 0.000 1.177 29 A CA 1.978 53.996 52.037 -0.031 0.000 0.636 29 A CB -0.639 18.348 19.000 -0.021 0.000 0.815 29 A HN 0.611 nan 8.150 nan 0.000 0.449 30 Q N -0.765 119.006 119.800 -0.049 0.000 2.123 30 Q HA -0.024 4.287 4.340 -0.049 0.000 0.199 30 Q C 2.044 178.017 176.000 -0.045 0.000 0.966 30 Q CA 1.329 57.109 55.803 -0.038 0.000 0.845 30 Q CB -0.261 28.449 28.738 -0.046 0.000 0.907 30 Q HN 0.766 nan 8.270 nan 0.000 0.439 31 I N 1.114 121.624 120.570 -0.099 0.000 2.226 31 I HA -0.263 3.877 4.170 -0.049 0.000 0.245 31 I C 1.467 177.544 176.117 -0.067 0.000 1.100 31 I CA 0.947 62.184 61.300 -0.104 0.000 1.374 31 I CB -0.323 37.574 38.000 -0.172 0.000 1.057 31 I HN 0.138 nan 8.210 nan 0.000 0.413 32 D N 1.046 121.419 120.400 -0.046 0.000 2.123 32 D HA -0.196 4.415 4.640 -0.049 0.000 0.196 32 D C 1.812 178.116 176.300 0.008 0.000 0.992 32 D CA 1.287 55.279 54.000 -0.014 0.000 0.833 32 D CB -0.410 40.388 40.800 -0.004 0.000 0.954 32 D HN 0.309 nan 8.370 nan 0.000 0.455 33 D N 0.041 120.447 120.400 0.010 0.000 2.117 33 D HA -0.092 4.519 4.640 -0.049 0.000 0.197 33 D C 2.260 178.589 176.300 0.048 0.000 0.987 33 D CA 0.466 54.484 54.000 0.029 0.000 0.829 33 D CB -0.010 40.807 40.800 0.027 0.000 0.961 33 D HN 0.074 nan 8.370 nan 0.000 0.460 34 V N 1.926 121.871 119.914 0.052 0.000 2.407 34 V HA -0.200 3.891 4.120 -0.049 0.000 0.248 34 V C 2.038 178.197 176.094 0.107 0.000 1.055 34 V CA 1.285 63.643 62.300 0.097 0.000 1.049 34 V CB -0.405 31.502 31.823 0.140 0.000 0.662 34 V HN 0.161 nan 8.190 nan 0.000 0.455 35 N N 1.197 119.927 118.700 0.050 0.000 2.244 35 N HA -0.134 4.576 4.740 -0.049 0.000 0.183 35 N C 1.629 177.212 175.510 0.121 0.000 1.016 35 N CA 1.279 54.376 53.050 0.079 0.000 0.866 35 N CB -0.264 38.236 38.487 0.023 0.000 0.980 35 N HN 0.692 nan 8.380 nan 0.000 0.430 36 K N -0.475 119.976 120.400 0.086 0.000 2.504 36 K HA 0.287 4.578 4.320 -0.049 0.000 0.199 36 K C 0.808 177.453 176.600 0.074 0.000 1.028 36 K CA 0.542 56.877 56.287 0.080 0.000 1.164 36 K CB 0.275 32.810 32.500 0.059 0.000 0.877 36 K HN 0.049 nan 8.250 nan 0.000 0.508 37 G N 1.089 109.941 108.800 0.086 0.000 2.232 37 G HA2 -0.221 3.710 3.960 -0.049 0.000 0.226 37 G HA3 -0.221 3.710 3.960 -0.049 0.000 0.226 37 G C -0.612 174.321 174.900 0.054 0.000 0.996 37 G CA -0.413 44.731 45.100 0.073 0.000 0.626 37 G HN 0.383 nan 8.290 nan 0.000 0.509 38 N N 0.959 119.691 118.700 0.055 0.000 2.415 38 N HA 0.515 5.225 4.740 -0.049 0.000 0.246 38 N C -0.856 174.692 175.510 0.063 0.000 1.078 38 N CA 0.066 53.146 53.050 0.049 0.000 0.942 38 N CB 1.718 40.231 38.487 0.043 0.000 1.140 38 N HN 0.360 nan 8.380 nan 0.000 0.501 39 L N 3.530 124.792 121.223 0.066 0.000 2.356 39 L HA 0.529 4.839 4.340 -0.049 0.000 0.277 39 L C -0.429 176.557 176.870 0.193 0.000 0.996 39 L CA -1.056 53.850 54.840 0.110 0.000 0.822 39 L CB 1.583 43.673 42.059 0.053 0.000 1.256 39 L HN 0.258 nan 8.230 nan 0.000 0.413 40 V N 1.959 121.992 119.914 0.199 0.000 3.096 40 V HA 0.656 4.746 4.120 -0.049 0.000 0.319 40 V C -0.116 176.021 176.094 0.072 0.000 1.103 40 V CA -0.872 61.527 62.300 0.165 0.000 1.016 40 V CB 1.797 33.651 31.823 0.053 0.000 1.090 40 V HN 0.828 nan 8.190 nan 0.000 0.449 41 N N 2.072 120.601 118.700 -0.285 0.000 3.188 41 N HA 0.202 4.912 4.740 -0.049 0.000 0.279 41 N C -0.528 174.830 175.510 -0.252 0.000 1.213 41 N CA 0.004 52.665 53.050 -0.649 0.000 1.138 41 N CB -0.363 37.542 38.487 -0.971 0.000 1.417 41 N HN 0.764 nan 8.380 nan 0.000 0.526 42 E N 1.400 121.536 120.200 -0.107 0.000 2.165 42 E HA 0.254 4.575 4.350 -0.049 0.000 0.266 42 E C -1.806 174.784 176.600 -0.016 0.000 0.889 42 E CA -1.962 54.410 56.400 -0.048 0.000 0.756 42 E CB 1.898 31.592 29.700 -0.010 0.000 1.131 42 E HN 0.265 nan 8.360 nan 0.000 0.411 43 P HA -0.191 nan 4.420 nan 0.000 0.216 43 P C 1.384 178.711 177.300 0.045 0.000 1.150 43 P CA 1.402 64.505 63.100 0.006 0.000 0.837 43 P CB 0.265 31.971 31.700 0.011 0.000 0.786 44 S N -1.405 114.332 115.700 0.062 0.000 2.419 44 S HA -0.184 4.257 4.470 -0.049 0.000 0.235 44 S C 1.843 176.508 174.600 0.107 0.000 1.019 44 S CA 1.283 59.541 58.200 0.097 0.000 0.982 44 S CB -1.182 62.056 63.200 0.063 0.000 0.789 44 S HN 0.050 nan 8.310 nan 0.000 0.490 45 I N 2.295 122.919 120.570 0.091 0.000 3.039 45 I HA 0.039 4.180 4.170 -0.049 0.000 0.270 45 I C 2.421 178.651 176.117 0.188 0.000 1.150 45 I CA 1.328 62.707 61.300 0.131 0.000 1.448 45 I CB -0.567 37.489 38.000 0.094 0.000 1.197 45 I HN 0.480 nan 8.210 nan 0.000 0.450 46 T N -1.989 112.645 114.554 0.135 0.000 2.821 46 T HA -0.162 4.159 4.350 -0.049 0.000 0.267 46 T C 2.031 176.786 174.700 0.093 0.000 1.046 46 T CA 1.594 63.782 62.100 0.146 0.000 1.139 46 T CB -1.460 67.476 68.868 0.113 0.000 0.871 46 T HN 0.364 nan 8.240 nan 0.000 0.454 47 c N 0.232 118.822 118.600 -0.016 0.000 2.464 47 c HA 0.177 4.717 4.570 -0.049 0.000 0.278 47 c C 2.332 176.216 174.090 -0.342 0.000 1.375 47 c CA -0.141 56.053 56.329 -0.224 0.000 1.761 47 c CB -1.665 40.592 42.510 -0.421 0.000 1.944 47 c HN 0.639 nan 8.230 nan 0.000 0.509 48 Y N 1.817 121.987 120.300 -0.218 0.000 2.128 48 Y HA -0.241 4.279 4.550 -0.050 0.000 0.284 48 Y C 2.405 178.302 175.900 -0.005 0.000 1.154 48 Y CA 1.830 59.900 58.100 -0.050 0.000 1.149 48 Y CB -0.456 38.029 38.460 0.041 0.000 0.976 48 Y HN 0.246 nan 8.280 nan 0.000 0.505 49 M N -1.644 117.986 119.600 0.050 0.000 2.132 49 M HA -0.213 4.238 4.480 -0.049 0.000 0.263 49 M C 2.080 178.351 176.300 -0.048 0.000 1.065 49 M CA 1.995 57.303 55.300 0.013 0.000 1.122 49 M CB -0.759 32.003 32.600 0.271 0.000 1.365 49 M HN 0.419 nan 8.290 nan 0.000 0.411 50 Y N 0.459 120.721 120.300 -0.064 0.000 2.128 50 Y HA -0.339 4.219 4.550 0.015 0.000 0.284 50 Y C 2.716 178.529 175.900 -0.144 0.000 1.154 50 Y CA 1.818 59.876 58.100 -0.071 0.000 1.149 50 Y CB -0.779 37.643 38.460 -0.064 0.000 0.976 50 Y HN 0.358 nan 8.280 nan 0.000 0.505 51 c N -0.146 118.309 118.600 -0.241 0.000 2.398 51 c HA -0.210 4.330 4.570 -0.049 0.000 0.276 51 c C 2.722 176.531 174.090 -0.468 0.000 1.222 51 c CA 1.571 57.735 56.329 -0.275 0.000 1.746 51 c CB -1.680 40.786 42.510 -0.073 0.000 2.039 51 c HN 0.707 nan 8.230 nan 0.000 0.470 52 L N 0.378 121.274 121.223 -0.545 0.000 2.056 52 L HA 0.044 4.354 4.340 -0.049 0.000 0.207 52 L C 2.370 178.905 176.870 -0.557 0.000 1.078 52 L CA 1.670 56.147 54.840 -0.605 0.000 0.749 52 L CB -0.804 40.939 42.059 -0.527 0.000 0.901 52 L HN 0.373 nan 8.230 nan 0.000 0.433 53 L N -0.684 120.324 121.223 -0.359 0.000 2.012 53 L HA -0.234 4.077 4.340 -0.049 0.000 0.210 53 L C 2.668 179.338 176.870 -0.333 0.000 1.073 53 L CA 1.598 56.295 54.840 -0.238 0.000 0.748 53 L CB -0.668 41.288 42.059 -0.171 0.000 0.891 53 L HN 0.378 nan 8.230 nan 0.000 0.431 54 E N 0.592 120.465 120.200 -0.544 0.000 2.058 54 E HA -0.259 4.062 4.350 -0.049 0.000 0.194 54 E C 2.134 178.508 176.600 -0.378 0.000 0.997 54 E CA 1.591 57.706 56.400 -0.474 0.000 0.801 54 E CB -0.024 29.317 29.700 -0.598 0.000 0.746 54 E HN 0.436 nan 8.360 nan 0.000 0.450 55 A N -0.081 122.404 122.820 -0.559 0.000 2.024 55 A HA -0.144 4.147 4.320 -0.049 0.000 0.220 55 A C 1.657 178.929 177.584 -0.520 0.000 1.164 55 A CA 1.210 52.863 52.037 -0.640 0.000 0.643 55 A CB -0.688 17.729 19.000 -0.971 0.000 0.806 55 A HN 0.322 nan 8.150 nan 0.000 0.451 56 F N -0.685 119.198 119.950 -0.113 0.000 2.708 56 F HA 0.208 4.710 4.527 -0.041 0.000 0.300 56 F C 0.935 176.690 175.800 -0.075 0.000 1.118 56 F CA 0.228 58.177 58.000 -0.086 0.000 1.307 56 F CB 0.151 39.095 39.000 -0.093 0.000 0.986 56 F HN 0.077 nan 8.300 nan 0.000 0.522 57 S N 0.725 116.433 115.700 0.013 0.000 3.581 57 S HA -0.224 4.216 4.470 -0.049 0.000 0.354 57 S C 1.024 175.631 174.600 0.012 0.000 1.059 57 S CA 0.410 58.610 58.200 -0.001 0.000 1.060 57 S CB -1.918 61.294 63.200 0.020 0.000 0.908 57 S HN 0.514 nan 8.310 nan 0.000 0.475 58 L N -0.399 120.826 121.223 0.003 0.000 2.416 58 L HA 0.185 4.496 4.340 -0.049 0.000 0.216 58 L C 0.940 177.816 176.870 0.011 0.000 1.098 58 L CA 0.770 55.620 54.840 0.017 0.000 0.840 58 L CB 0.279 42.356 42.059 0.031 0.000 0.981 58 L HN 0.542 nan 8.230 nan 0.000 0.462 59 V N -4.414 115.484 119.914 -0.027 0.000 3.078 59 V HA 0.519 4.610 4.120 -0.049 0.000 0.311 59 V C -1.058 175.047 176.094 0.018 0.000 1.138 59 V CA -1.167 61.141 62.300 0.014 0.000 1.007 59 V CB 1.917 33.764 31.823 0.041 0.000 1.045 59 V HN 0.071 nan 8.190 nan 0.000 0.432 60 D N 0.901 121.349 120.400 0.081 0.000 2.507 60 D HA 0.213 4.823 4.640 -0.049 0.000 0.280 60 D C 0.815 177.217 176.300 0.170 0.000 1.219 60 D CA 0.305 54.358 54.000 0.088 0.000 1.085 60 D CB 0.316 41.157 40.800 0.067 0.000 1.134 60 D HN 0.706 nan 8.370 nan 0.000 0.583 61 D N -1.248 119.227 120.400 0.124 0.000 2.312 61 D HA -0.168 4.443 4.640 -0.049 0.000 0.211 61 D C 0.465 176.819 176.300 0.091 0.000 0.964 61 D CA 0.821 54.902 54.000 0.134 0.000 0.877 61 D CB -0.263 40.581 40.800 0.073 0.000 0.924 61 D HN 0.614 nan 8.370 nan 0.000 0.515 62 E N -0.409 119.838 120.200 0.078 0.000 2.569 62 E HA 0.434 4.754 4.350 -0.049 0.000 0.205 62 E C 0.138 176.776 176.600 0.064 0.000 1.006 62 E CA 0.112 56.532 56.400 0.032 0.000 0.985 62 E CB 0.489 30.200 29.700 0.019 0.000 1.060 62 E HN 0.316 nan 8.360 nan 0.000 0.460 63 A N 1.554 124.486 122.820 0.187 0.000 2.832 63 A HA -0.198 4.093 4.320 -0.049 0.000 0.280 63 A C -0.310 177.363 177.584 0.149 0.000 1.464 63 A CA 0.400 52.594 52.037 0.261 0.000 0.804 63 A CB -2.043 17.070 19.000 0.189 0.000 1.020 63 A HN 0.374 nan 8.150 nan 0.000 0.563 64 N N -0.134 118.632 118.700 0.111 0.000 2.488 64 N HA 0.361 5.071 4.740 -0.049 0.000 0.274 64 N C -0.046 175.513 175.510 0.082 0.000 1.111 64 N CA -0.057 53.041 53.050 0.080 0.000 0.974 64 N CB 1.490 40.011 38.487 0.057 0.000 1.089 64 N HN 0.201 nan 8.380 nan 0.000 0.465 65 V N 2.031 121.992 119.914 0.078 0.000 2.488 65 V HA -0.034 4.056 4.120 -0.049 0.000 0.277 65 V C 0.608 176.734 176.094 0.054 0.000 1.046 65 V CA -0.373 61.972 62.300 0.076 0.000 0.986 65 V CB 0.959 32.838 31.823 0.093 0.000 0.989 65 V HN 0.544 nan 8.190 nan 0.000 0.475 66 D N 4.194 124.620 120.400 0.045 0.000 2.435 66 D HA 0.024 4.635 4.640 -0.049 0.000 0.230 66 D C 1.114 177.433 176.300 0.031 0.000 1.215 66 D CA 0.061 54.080 54.000 0.032 0.000 0.947 66 D CB 0.868 41.683 40.800 0.025 0.000 1.048 66 D HN 0.771 nan 8.370 nan 0.000 0.512 67 E N 2.621 122.839 120.200 0.030 0.000 2.204 67 E HA -0.185 4.136 4.350 -0.049 0.000 0.194 67 E C 0.630 177.237 176.600 0.013 0.000 0.989 67 E CA 0.918 57.335 56.400 0.027 0.000 0.824 67 E CB 0.361 30.077 29.700 0.027 0.000 0.756 67 E HN 0.356 nan 8.360 nan 0.000 0.477 68 D N 0.506 120.912 120.400 0.009 0.000 2.084 68 D HA -0.134 4.476 4.640 -0.049 0.000 0.196 68 D C 2.009 178.308 176.300 -0.003 0.000 0.985 68 D CA 1.120 55.120 54.000 0.001 0.000 0.826 68 D CB -0.188 40.613 40.800 0.001 0.000 0.978 68 D HN 0.293 nan 8.370 nan 0.000 0.456 69 I N 0.565 121.137 120.570 0.004 0.000 2.163 69 I HA -0.287 3.853 4.170 -0.049 0.000 0.243 69 I C 2.561 178.677 176.117 -0.001 0.000 1.085 69 I CA 0.886 62.188 61.300 0.003 0.000 1.347 69 I CB -0.253 37.755 38.000 0.014 0.000 1.044 69 I HN 0.012 nan 8.210 nan 0.000 0.408 70 M N 0.841 120.445 119.600 0.007 0.000 2.080 70 M HA -0.252 4.198 4.480 -0.049 0.000 0.260 70 M C 2.267 178.555 176.300 -0.020 0.000 1.068 70 M CA 2.016 57.319 55.300 0.005 0.000 1.109 70 M CB -0.131 32.486 32.600 0.028 0.000 1.342 70 M HN 0.144 nan 8.290 nan 0.000 0.405 71 L N -0.540 120.669 121.223 -0.023 0.000 2.083 71 L HA -0.104 4.207 4.340 -0.049 0.000 0.209 71 L C 2.479 179.312 176.870 -0.062 0.000 1.083 71 L CA 1.208 56.020 54.840 -0.047 0.000 0.752 71 L CB -1.125 40.913 42.059 -0.035 0.000 0.899 71 L HN 0.558 nan 8.230 nan 0.000 0.433 72 G N -0.746 108.028 108.800 -0.044 0.000 2.679 72 G HA2 -0.097 3.833 3.960 -0.049 0.000 0.212 72 G HA3 -0.097 3.833 3.960 -0.049 0.000 0.212 72 G C 1.159 176.028 174.900 -0.052 0.000 1.137 72 G CA 0.098 45.171 45.100 -0.045 0.000 0.787 72 G HN 0.166 nan 8.290 nan 0.000 0.534 73 L N 0.009 121.199 121.223 -0.055 0.000 2.667 73 L HA 0.483 4.794 4.340 -0.049 0.000 0.232 73 L C 0.639 177.469 176.870 -0.066 0.000 1.138 73 L CA 0.146 54.956 54.840 -0.050 0.000 0.921 73 L CB 0.026 42.058 42.059 -0.045 0.000 1.180 73 L HN 0.063 nan 8.230 nan 0.000 0.487 74 L N -0.202 120.931 121.223 -0.151 0.000 2.322 74 L HA 0.497 4.807 4.340 -0.049 0.000 0.269 74 L C -2.096 174.589 176.870 -0.308 0.000 1.012 74 L CA -1.954 52.677 54.840 -0.349 0.000 0.815 74 L CB 1.565 43.397 42.059 -0.379 0.000 1.295 74 L HN -0.142 nan 8.230 nan 0.000 0.438 75 P HA 0.045 nan 4.420 nan 0.000 0.271 75 P C -0.267 176.894 177.300 -0.231 0.000 1.216 75 P CA -0.339 62.605 63.100 -0.262 0.000 0.776 75 P CB 0.474 32.014 31.700 -0.268 0.000 0.881 76 D N 2.514 122.830 120.400 -0.140 0.000 2.221 76 D HA -0.249 4.361 4.640 -0.049 0.000 0.204 76 D C 1.416 177.648 176.300 -0.113 0.000 0.982 76 D CA 1.345 55.278 54.000 -0.111 0.000 0.857 76 D CB -0.509 40.247 40.800 -0.073 0.000 0.934 76 D HN 0.482 nan 8.370 nan 0.000 0.475 77 Q N -0.019 119.708 119.800 -0.122 0.000 2.029 77 Q HA -0.161 4.150 4.340 -0.049 0.000 0.209 77 Q C 2.405 178.320 176.000 -0.143 0.000 0.999 77 Q CA 1.496 57.230 55.803 -0.114 0.000 0.857 77 Q CB -0.098 28.575 28.738 -0.110 0.000 0.926 77 Q HN 0.366 nan 8.270 nan 0.000 0.415 78 L N 0.115 121.198 121.223 -0.234 0.000 2.240 78 L HA -0.143 4.168 4.340 -0.049 0.000 0.211 78 L C 2.478 179.241 176.870 -0.178 0.000 1.106 78 L CA 0.856 55.548 54.840 -0.245 0.000 0.793 78 L CB -0.546 41.245 42.059 -0.447 0.000 0.927 78 L HN 0.411 nan 8.230 nan 0.000 0.446 79 Q N 0.121 119.818 119.800 -0.172 0.000 2.133 79 Q HA -0.308 4.003 4.340 -0.049 0.000 0.208 79 Q C 1.988 177.942 176.000 -0.078 0.000 0.991 79 Q CA 1.957 57.686 55.803 -0.122 0.000 0.867 79 Q CB -0.109 28.566 28.738 -0.106 0.000 0.911 79 Q HN 0.518 nan 8.270 nan 0.000 0.417 80 E N 0.517 120.676 120.200 -0.069 0.000 2.023 80 E HA -0.235 4.086 4.350 -0.049 0.000 0.196 80 E C 2.074 178.652 176.600 -0.036 0.000 1.003 80 E CA 1.129 57.502 56.400 -0.045 0.000 0.809 80 E CB -0.002 29.673 29.700 -0.041 0.000 0.755 80 E HN 0.141 nan 8.360 nan 0.000 0.449 81 R N -0.258 120.217 120.500 -0.042 0.000 2.115 81 R HA -0.090 4.221 4.340 -0.049 0.000 0.230 81 R C 2.078 178.370 176.300 -0.012 0.000 1.111 81 R CA 1.095 57.181 56.100 -0.023 0.000 0.976 81 R CB -0.116 30.170 30.300 -0.024 0.000 0.870 81 R HN 0.179 nan 8.270 nan 0.000 0.445 82 A N 0.444 123.246 122.820 -0.030 0.000 1.855 82 A HA -0.193 4.097 4.320 -0.049 0.000 0.215 82 A C 2.017 179.605 177.584 0.006 0.000 1.191 82 A CA 1.251 53.283 52.037 -0.008 0.000 0.613 82 A CB -0.593 18.381 19.000 -0.043 0.000 0.829 82 A HN 0.425 nan 8.150 nan 0.000 0.442 83 Q N -0.590 119.204 119.800 -0.011 0.000 2.112 83 Q HA -0.206 4.105 4.340 -0.049 0.000 0.206 83 Q C 2.458 178.460 176.000 0.004 0.000 0.987 83 Q CA 1.841 57.642 55.803 -0.003 0.000 0.858 83 Q CB -0.222 28.509 28.738 -0.012 0.000 0.905 83 Q HN 0.684 nan 8.270 nan 0.000 0.420 84 S N -0.599 115.102 115.700 0.002 0.000 2.348 84 S HA -0.130 4.310 4.470 -0.049 0.000 0.221 84 S C 1.920 176.528 174.600 0.013 0.000 1.033 84 S CA 1.230 59.433 58.200 0.005 0.000 1.010 84 S CB -0.229 62.972 63.200 0.002 0.000 0.891 84 S HN 0.279 nan 8.310 nan 0.000 0.442 85 V N 1.705 121.633 119.914 0.022 0.000 2.407 85 V HA -0.127 3.963 4.120 -0.049 0.000 0.248 85 V C 2.366 178.481 176.094 0.035 0.000 1.055 85 V CA 2.030 64.350 62.300 0.033 0.000 1.049 85 V CB -0.474 31.383 31.823 0.058 0.000 0.662 85 V HN 0.548 nan 8.190 nan 0.000 0.455 86 M N -0.604 119.020 119.600 0.041 0.000 2.254 86 M HA -0.035 4.416 4.480 -0.049 0.000 0.265 86 M C 2.212 178.526 176.300 0.025 0.000 1.066 86 M CA 1.651 56.976 55.300 0.042 0.000 1.123 86 M CB -0.800 31.828 32.600 0.047 0.000 1.388 86 M HN 0.483 nan 8.290 nan 0.000 0.425 87 G N 1.007 109.817 108.800 0.017 0.000 2.529 87 G HA2 -0.299 3.631 3.960 -0.049 0.000 0.219 87 G HA3 -0.299 3.631 3.960 -0.049 0.000 0.219 87 G C 1.526 176.430 174.900 0.007 0.000 1.177 87 G CA 1.458 46.564 45.100 0.010 0.000 0.773 87 G HN 0.419 nan 8.290 nan 0.000 0.573 88 K N -0.531 119.872 120.400 0.005 0.000 2.001 88 K HA -0.067 4.224 4.320 -0.049 0.000 0.208 88 K C 2.225 178.821 176.600 -0.006 0.000 1.048 88 K CA 1.580 57.866 56.287 -0.002 0.000 0.932 88 K CB -0.326 32.171 32.500 -0.004 0.000 0.715 88 K HN 0.349 nan 8.250 nan 0.000 0.437 89 c N 0.882 119.479 118.600 -0.004 0.000 2.697 89 c HA 0.355 4.896 4.570 -0.049 0.000 0.267 89 c C 0.559 174.647 174.090 -0.004 0.000 1.278 89 c CA -0.646 55.673 56.329 -0.017 0.000 1.708 89 c CB -0.786 41.705 42.510 -0.031 0.000 1.860 89 c HN 0.312 nan 8.230 nan 0.000 0.589 90 L N 2.001 123.231 121.223 0.011 0.000 2.334 90 L HA 0.469 4.780 4.340 -0.049 0.000 0.273 90 L C -1.986 174.892 176.870 0.013 0.000 1.013 90 L CA -1.465 53.386 54.840 0.020 0.000 0.816 90 L CB 1.208 43.286 42.059 0.033 0.000 1.278 90 L HN -0.042 nan 8.230 nan 0.000 0.431 91 P HA 0.143 nan 4.420 nan 0.000 0.274 91 P C -0.591 176.720 177.300 0.017 0.000 1.246 91 P CA -0.430 62.682 63.100 0.020 0.000 0.795 91 P CB 0.418 32.129 31.700 0.018 0.000 1.006 92 T N -1.419 113.152 114.554 0.028 0.000 2.898 92 T HA 0.472 4.793 4.350 -0.049 0.000 0.301 92 T C 0.184 174.894 174.700 0.016 0.000 1.049 92 T CA -0.481 61.633 62.100 0.024 0.000 1.095 92 T CB -0.102 68.794 68.868 0.047 0.000 0.976 92 T HN 0.577 nan 8.240 nan 0.000 0.539 93 S N -0.068 115.638 115.700 0.010 0.000 2.556 93 S HA 0.923 5.363 4.470 -0.049 0.000 0.271 93 S C -0.255 174.352 174.600 0.011 0.000 1.135 93 S CA -0.489 57.716 58.200 0.008 0.000 0.858 93 S CB 1.754 64.956 63.200 0.004 0.000 1.114 93 S HN 1.795 nan 8.310 nan 0.000 0.468 94 G N 0.305 109.110 108.800 0.008 0.000 2.337 94 G HA2 0.403 4.334 3.960 -0.049 0.000 0.298 94 G HA3 0.403 4.334 3.960 -0.049 0.000 0.298 94 G C 0.092 174.987 174.900 -0.008 0.000 1.335 94 G CA -0.039 45.067 45.100 0.009 0.000 0.875 94 G HN 1.501 nan 8.290 nan 0.000 0.579 95 S N -1.314 114.377 115.700 -0.015 0.000 2.528 95 S HA 0.411 4.852 4.470 -0.049 0.000 0.219 95 S C 0.506 175.081 174.600 -0.041 0.000 0.985 95 S CA 1.440 59.624 58.200 -0.026 0.000 0.914 95 S CB -0.243 62.940 63.200 -0.029 0.000 0.776 95 S HN 1.353 nan 8.310 nan 0.000 0.526 96 D N -1.205 119.163 120.400 -0.054 0.000 2.738 96 D HA 0.287 4.898 4.640 -0.049 0.000 0.308 96 D C -0.166 176.058 176.300 -0.128 0.000 1.311 96 D CA -0.841 53.105 54.000 -0.089 0.000 0.799 96 D CB -0.248 40.499 40.800 -0.088 0.000 1.332 96 D HN -0.219 nan 8.370 nan 0.000 0.441 97 N N -0.545 118.012 118.700 -0.239 0.000 2.188 97 N HA -0.066 4.645 4.740 -0.049 0.000 0.184 97 N C 1.376 176.712 175.510 -0.291 0.000 1.018 97 N CA 1.088 53.891 53.050 -0.412 0.000 0.858 97 N CB -0.562 37.327 38.487 -0.995 0.000 0.989 97 N HN 0.514 nan 8.380 nan 0.000 0.426 98 c N 0.519 118.994 118.600 -0.208 0.000 2.432 98 c HA -0.037 4.504 4.570 -0.049 0.000 0.277 98 c C 2.561 176.662 174.090 0.018 0.000 1.249 98 c CA 0.378 56.670 56.329 -0.061 0.000 1.725 98 c CB -1.410 41.059 42.510 -0.069 0.000 2.028 98 c HN 0.511 nan 8.230 nan 0.000 0.477 99 N N 0.756 119.450 118.700 -0.010 0.000 2.223 99 N HA -0.130 4.581 4.740 -0.049 0.000 0.185 99 N C 1.637 177.202 175.510 0.093 0.000 1.016 99 N CA 1.369 54.442 53.050 0.039 0.000 0.863 99 N CB -0.199 38.283 38.487 -0.008 0.000 0.983 99 N HN 0.481 nan 8.380 nan 0.000 0.429 100 K N -0.383 120.041 120.400 0.041 0.000 2.057 100 K HA -0.031 4.260 4.320 -0.049 0.000 0.207 100 K C 1.529 178.168 176.600 0.065 0.000 1.049 100 K CA 0.882 57.196 56.287 0.045 0.000 0.931 100 K CB 0.038 32.554 32.500 0.028 0.000 0.714 100 K HN 0.214 nan 8.250 nan 0.000 0.440 101 I N 0.045 120.681 120.570 0.111 0.000 2.406 101 I HA -0.215 3.925 4.170 -0.049 0.000 0.249 101 I C 2.174 178.320 176.117 0.049 0.000 1.122 101 I CA 1.101 62.483 61.300 0.137 0.000 1.431 101 I CB -1.153 37.005 38.000 0.263 0.000 1.087 101 I HN 0.148 nan 8.210 nan 0.000 0.424 102 Y N 2.770 123.057 120.300 -0.022 0.000 2.040 102 Y HA -0.342 4.178 4.550 -0.051 0.000 0.275 102 Y C 2.337 178.155 175.900 -0.137 0.000 1.171 102 Y CA 2.380 60.439 58.100 -0.069 0.000 1.123 102 Y CB -0.830 37.606 38.460 -0.040 0.000 0.963 102 Y HN 0.263 nan 8.280 nan 0.000 0.493 103 N N -0.330 118.307 118.700 -0.104 0.000 2.149 103 N HA -0.216 4.494 4.740 -0.049 0.000 0.188 103 N C 1.647 176.977 175.510 -0.301 0.000 1.019 103 N CA 1.098 54.025 53.050 -0.205 0.000 0.857 103 N CB -0.291 38.177 38.487 -0.032 0.000 0.997 103 N HN 0.335 nan 8.380 nan 0.000 0.426 104 L N 1.137 122.188 121.223 -0.287 0.000 2.044 104 L HA 0.073 4.383 4.340 -0.049 0.000 0.205 104 L C 2.188 178.617 176.870 -0.735 0.000 1.075 104 L CA 1.344 55.972 54.840 -0.353 0.000 0.747 104 L CB -0.954 40.987 42.059 -0.197 0.000 0.903 104 L HN 0.066 nan 8.230 nan 0.000 0.435 105 A N -0.511 121.650 122.820 -1.098 0.000 1.917 105 A HA -0.295 3.995 4.320 -0.049 0.000 0.219 105 A C 2.394 179.426 177.584 -0.920 0.000 1.182 105 A CA 2.193 53.207 52.037 -1.704 0.000 0.633 105 A CB -0.622 17.638 19.000 -1.232 0.000 0.819 105 A HN 0.446 nan 8.150 nan 0.000 0.448 106 K N -0.715 119.272 120.400 -0.687 0.000 2.057 106 K HA -0.115 4.176 4.320 -0.049 0.000 0.206 106 K C 2.079 178.481 176.600 -0.329 0.000 1.050 106 K CA 1.435 57.423 56.287 -0.499 0.000 0.935 106 K CB -0.832 31.296 32.500 -0.620 0.000 0.715 106 K HN 0.517 nan 8.250 nan 0.000 0.439 107 c N -0.284 118.128 118.600 -0.313 0.000 2.432 107 c HA -0.070 4.471 4.570 -0.049 0.000 0.277 107 c C 2.368 176.367 174.090 -0.153 0.000 1.249 107 c CA 0.995 57.207 56.329 -0.194 0.000 1.725 107 c CB -0.771 41.639 42.510 -0.167 0.000 2.028 107 c HN 0.331 nan 8.230 nan 0.000 0.477 108 V N 0.311 120.103 119.914 -0.203 0.000 2.307 108 V HA -0.243 3.848 4.120 -0.049 0.000 0.245 108 V C 2.510 178.590 176.094 -0.023 0.000 1.045 108 V CA 2.232 64.492 62.300 -0.067 0.000 1.024 108 V CB -1.000 30.843 31.823 0.034 0.000 0.651 108 V HN 0.594 nan 8.190 nan 0.000 0.449 109 Q N -0.319 119.423 119.800 -0.096 0.000 2.096 109 Q HA -0.276 4.035 4.340 -0.049 0.000 0.204 109 Q C 2.332 178.324 176.000 -0.014 0.000 0.982 109 Q CA 2.011 57.803 55.803 -0.019 0.000 0.850 109 Q CB -0.133 28.567 28.738 -0.064 0.000 0.901 109 Q HN 0.659 nan 8.270 nan 0.000 0.422 110 E N -0.471 119.697 120.200 -0.052 0.000 2.072 110 E HA -0.117 4.204 4.350 -0.049 0.000 0.191 110 E C 1.978 178.572 176.600 -0.010 0.000 0.985 110 E CA 1.367 57.747 56.400 -0.033 0.000 0.801 110 E CB 0.152 29.821 29.700 -0.052 0.000 0.750 110 E HN 0.103 nan 8.360 nan 0.000 0.452 111 S N -0.737 114.957 115.700 -0.010 0.000 2.387 111 S HA 0.216 4.656 4.470 -0.049 0.000 0.221 111 S C 0.489 175.105 174.600 0.027 0.000 1.041 111 S CA 0.533 58.736 58.200 0.005 0.000 0.959 111 S CB 0.622 63.821 63.200 -0.001 0.000 0.843 111 S HN 0.249 nan 8.310 nan 0.000 0.488 112 A N 1.471 124.320 122.820 0.049 0.000 2.605 112 A HA 0.634 4.925 4.320 -0.049 0.000 0.293 112 A C -2.411 175.241 177.584 0.113 0.000 1.216 112 A CA -1.346 50.736 52.037 0.076 0.000 0.742 112 A CB 0.923 19.973 19.000 0.083 0.000 1.170 112 A HN 0.037 nan 8.150 nan 0.000 0.443 113 P HA -0.129 nan 4.420 nan 0.000 0.216 113 P C 0.465 177.866 177.300 0.167 0.000 1.150 113 P CA 1.351 64.526 63.100 0.125 0.000 0.837 113 P CB 0.319 32.074 31.700 0.092 0.000 0.786 114 D N -1.473 119.020 120.400 0.154 0.000 2.263 114 D HA -0.085 4.526 4.640 -0.049 0.000 0.208 114 D C 1.758 178.222 176.300 0.273 0.000 0.971 114 D CA 0.774 54.888 54.000 0.189 0.000 0.867 114 D CB -0.433 40.449 40.800 0.136 0.000 0.929 114 D HN 0.042 nan 8.370 nan 0.000 0.492 115 V N -0.634 119.436 119.914 0.260 0.000 2.795 115 V HA -0.009 4.081 4.120 -0.049 0.000 0.243 115 V C 0.591 176.917 176.094 0.387 0.000 1.069 115 V CA 0.155 62.625 62.300 0.283 0.000 1.089 115 V CB 0.169 32.113 31.823 0.201 0.000 0.756 115 V HN 0.347 nan 8.190 nan 0.000 0.471 116 W N 1.549 122.971 121.300 0.204 0.000 2.226 116 W HA 0.364 4.990 4.660 -0.056 0.000 0.379 116 W C -0.986 175.677 176.519 0.240 0.000 0.923 116 W CA -0.905 56.555 57.345 0.191 0.000 1.524 116 W CB 0.659 30.181 29.460 0.103 0.000 1.552 116 W HN 0.159 nan 8.180 nan 0.000 0.337 117 F N 4.608 124.482 119.950 -0.126 0.000 2.432 117 F HA 0.576 5.075 4.527 -0.047 0.000 0.329 117 F C -0.990 174.645 175.800 -0.275 0.000 1.076 117 F CA -0.517 57.412 58.000 -0.119 0.000 1.018 117 F CB 1.376 40.298 39.000 -0.130 0.000 1.201 117 F HN -0.168 nan 8.300 nan 0.000 0.489 118 V N 6.704 126.002 119.914 -1.027 0.000 2.531 118 V HA 0.364 4.455 4.120 -0.049 0.000 0.301 118 V C 0.180 175.767 176.094 -0.845 0.000 1.034 118 V CA -0.760 61.137 62.300 -0.673 0.000 0.865 118 V CB 1.521 33.209 31.823 -0.226 0.000 0.995 118 V HN 0.675 nan 8.190 nan 0.000 0.424 119 I N 0.000 120.369 120.570 -0.335 0.000 2.984 119 I HA 0.000 4.141 4.170 -0.049 0.000 0.288 119 I CA 0.000 61.254 61.300 -0.076 0.000 1.566 119 I CB 0.000 37.948 38.000 -0.086 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494