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 3bfa_1_A DATA FIRST_RESID 3 DATA SEQUENCE DWVPPEVFDL VAEDKARcMS EHGTTQAQID DVDKGNLVNE 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 0.000 176.181 176.300 -0.198 0.000 2.045 3 D CA 0.000 53.798 54.000 -0.336 0.000 0.868 3 D CB 0.000 40.342 40.800 -0.763 0.000 0.688 4 W N 0.596 121.816 121.300 -0.133 0.000 2.996 4 W HA 0.374 5.005 4.660 -0.049 0.000 0.270 4 W C 0.537 176.994 176.519 -0.102 0.000 1.280 4 W CA 0.043 57.333 57.345 -0.092 0.000 1.549 4 W CB -0.246 29.172 29.460 -0.070 0.000 1.079 4 W HN 0.004 nan 8.180 nan 0.000 0.629 5 V N 7.027 126.373 119.914 -0.948 0.000 2.450 5 V HA 0.107 4.199 4.120 -0.047 0.000 0.281 5 V C -1.297 174.640 176.094 -0.261 0.000 1.019 5 V CA -1.286 60.540 62.300 -0.790 0.000 1.062 5 V CB 0.241 31.358 31.823 -1.176 0.000 0.979 5 V HN -0.157 nan 8.190 nan 0.000 0.477 6 P HA 0.376 nan 4.420 nan 0.000 0.276 6 P C -2.355 174.995 177.300 0.083 0.000 1.244 6 P CA -1.828 61.276 63.100 0.006 0.000 0.801 6 P CB 0.737 32.455 31.700 0.030 0.000 1.006 7 P HA -0.122 nan 4.420 nan 0.000 0.221 7 P C 1.019 178.431 177.300 0.186 0.000 1.150 7 P CA 1.311 64.516 63.100 0.175 0.000 0.800 7 P CB 0.166 31.888 31.700 0.036 0.000 0.787 8 E N 0.076 120.330 120.200 0.091 0.000 2.160 8 E HA -0.124 4.198 4.350 -0.047 0.000 0.195 8 E C 2.046 178.672 176.600 0.044 0.000 0.991 8 E CA 0.990 57.427 56.400 0.061 0.000 0.810 8 E CB -1.248 28.471 29.700 0.032 0.000 0.742 8 E HN 0.082 nan 8.360 nan 0.000 0.466 9 V N 0.266 120.179 119.914 -0.002 0.000 2.594 9 V HA -0.220 3.872 4.120 -0.047 0.000 0.253 9 V C 1.661 177.636 176.094 -0.198 0.000 1.069 9 V CA 1.462 63.673 62.300 -0.149 0.000 1.082 9 V CB -0.540 31.118 31.823 -0.275 0.000 0.680 9 V HN 0.210 nan 8.190 nan 0.000 0.469 10 F N 0.429 120.353 119.950 -0.044 0.000 2.163 10 F HA -0.102 4.398 4.527 -0.046 0.000 0.297 10 F C 2.312 178.114 175.800 0.002 0.000 1.094 10 F CA 1.580 59.571 58.000 -0.016 0.000 1.290 10 F CB -0.433 38.560 39.000 -0.012 0.000 1.017 10 F HN 0.180 nan 8.300 nan 0.000 0.483 11 D N 0.151 120.655 120.400 0.173 0.000 2.097 11 D HA -0.155 4.457 4.640 -0.047 0.000 0.195 11 D C 2.274 178.625 176.300 0.084 0.000 0.989 11 D CA 0.956 55.022 54.000 0.109 0.000 0.827 11 D CB -0.677 40.172 40.800 0.082 0.000 0.966 11 D HN 0.141 nan 8.370 nan 0.000 0.456 12 L N 1.118 122.373 121.223 0.053 0.000 2.042 12 L HA -0.143 4.169 4.340 -0.047 0.000 0.210 12 L C 2.159 179.109 176.870 0.133 0.000 1.076 12 L CA 1.448 56.327 54.840 0.065 0.000 0.749 12 L CB -0.536 41.521 42.059 -0.002 0.000 0.893 12 L HN 0.062 nan 8.230 nan 0.000 0.432 13 V N -3.202 116.740 119.914 0.047 0.000 3.573 13 V HA 0.227 4.319 4.120 -0.047 0.000 0.270 13 V C 2.304 178.496 176.094 0.163 0.000 1.221 13 V CA 0.768 63.148 62.300 0.133 0.000 1.163 13 V CB -1.415 30.366 31.823 -0.071 0.000 0.847 13 V HN 0.389 nan 8.190 nan 0.000 0.468 14 A N 0.537 123.437 122.820 0.134 0.000 1.877 14 A HA -0.182 4.109 4.320 -0.047 0.000 0.216 14 A C 2.242 179.892 177.584 0.110 0.000 1.186 14 A CA 1.971 54.083 52.037 0.123 0.000 0.620 14 A CB -0.558 18.506 19.000 0.107 0.000 0.822 14 A HN 0.602 nan 8.150 nan 0.000 0.443 15 E N -0.250 120.008 120.200 0.096 0.000 2.031 15 E HA -0.206 4.116 4.350 -0.047 0.000 0.193 15 E C 1.485 178.128 176.600 0.070 0.000 0.994 15 E CA 1.397 57.838 56.400 0.069 0.000 0.800 15 E CB -0.175 29.553 29.700 0.047 0.000 0.752 15 E HN 0.585 nan 8.360 nan 0.000 0.447 16 D N 0.297 120.745 120.400 0.080 0.000 2.144 16 D HA -0.165 4.446 4.640 -0.047 0.000 0.199 16 D C 1.912 178.276 176.300 0.106 0.000 0.984 16 D CA 0.764 54.799 54.000 0.059 0.000 0.834 16 D CB -0.098 40.718 40.800 0.027 0.000 0.955 16 D HN 0.107 nan 8.370 nan 0.000 0.465 17 K N 1.046 121.539 120.400 0.155 0.000 2.009 17 K HA -0.172 4.119 4.320 -0.047 0.000 0.210 17 K C 2.144 178.878 176.600 0.225 0.000 1.049 17 K CA 1.380 57.807 56.287 0.233 0.000 0.929 17 K CB -0.099 32.534 32.500 0.222 0.000 0.714 17 K HN -0.021 nan 8.250 nan 0.000 0.440 18 A N 1.656 124.562 122.820 0.143 0.000 1.883 18 A HA -0.227 4.065 4.320 -0.047 0.000 0.217 18 A C 2.199 179.840 177.584 0.096 0.000 1.186 18 A CA 1.855 53.954 52.037 0.104 0.000 0.624 18 A CB -0.648 18.395 19.000 0.072 0.000 0.822 18 A HN 0.448 nan 8.150 nan 0.000 0.444 19 R N -0.680 119.870 120.500 0.082 0.000 2.080 19 R HA -0.177 4.134 4.340 -0.047 0.000 0.236 19 R C 2.183 178.534 176.300 0.086 0.000 1.137 19 R CA 2.152 58.286 56.100 0.057 0.000 0.943 19 R CB -0.758 29.560 30.300 0.031 0.000 0.846 19 R HN 0.556 nan 8.270 nan 0.000 0.431 20 c N 0.445 119.138 118.600 0.156 0.000 2.440 20 c HA -0.016 4.526 4.570 -0.047 0.000 0.278 20 c C 2.665 176.997 174.090 0.404 0.000 1.295 20 c CA 0.641 57.139 56.329 0.281 0.000 1.738 20 c CB -0.739 41.893 42.510 0.203 0.000 1.987 20 c HN 0.578 nan 8.230 nan 0.000 0.492 21 M N 0.118 119.924 119.600 0.343 0.000 2.175 21 M HA -0.125 4.327 4.480 -0.047 0.000 0.264 21 M C 2.520 178.886 176.300 0.110 0.000 1.063 21 M CA 1.602 57.025 55.300 0.205 0.000 1.119 21 M CB -0.566 32.077 32.600 0.072 0.000 1.377 21 M HN 0.430 nan 8.290 nan 0.000 0.415 22 S N 0.471 116.213 115.700 0.071 0.000 2.355 22 S HA -0.158 4.284 4.470 -0.047 0.000 0.222 22 S C 1.693 176.271 174.600 -0.036 0.000 1.031 22 S CA 1.431 59.641 58.200 0.017 0.000 0.993 22 S CB -0.168 63.039 63.200 0.011 0.000 0.859 22 S HN 0.454 nan 8.310 nan 0.000 0.453 23 E N -0.572 119.564 120.200 -0.107 0.000 2.118 23 E HA -0.149 4.172 4.350 -0.047 0.000 0.195 23 E C 1.407 177.749 176.600 -0.430 0.000 0.992 23 E CA 1.257 57.456 56.400 -0.334 0.000 0.804 23 E CB -0.098 29.251 29.700 -0.584 0.000 0.741 23 E HN 0.661 nan 8.360 nan 0.000 0.458 24 H N -1.818 117.303 119.070 0.084 0.000 2.755 24 H HA 0.215 4.733 4.556 -0.063 0.000 0.273 24 H C 1.076 176.439 175.328 0.058 0.000 1.055 24 H CA 0.711 56.809 56.048 0.084 0.000 1.191 24 H CB 1.470 31.312 29.762 0.133 0.000 1.536 24 H HN 0.279 nan 8.280 nan 0.000 0.529 25 G N 2.114 110.975 108.800 0.101 0.000 2.160 25 G HA2 -0.281 3.650 3.960 -0.047 0.000 0.244 25 G HA3 -0.281 3.650 3.960 -0.047 0.000 0.244 25 G C 0.201 175.130 174.900 0.049 0.000 1.022 25 G CA 0.536 45.672 45.100 0.058 0.000 0.741 25 G HN 0.339 nan 8.290 nan 0.000 0.508 26 T N 1.167 115.754 114.554 0.055 0.000 2.907 26 T HA 0.548 4.870 4.350 -0.047 0.000 0.298 26 T C 0.842 175.500 174.700 -0.071 0.000 1.017 26 T CA 0.586 62.671 62.100 -0.025 0.000 1.118 26 T CB 1.619 70.415 68.868 -0.119 0.000 0.948 26 T HN 1.012 nan 8.240 nan 0.000 0.531 27 T N 0.257 114.759 114.554 -0.086 0.000 2.925 27 T HA 0.330 4.651 4.350 -0.047 0.000 0.285 27 T C 1.157 175.785 174.700 -0.119 0.000 1.021 27 T CA -0.842 61.210 62.100 -0.080 0.000 1.042 27 T CB 1.722 70.565 68.868 -0.043 0.000 1.037 27 T HN 0.368 nan 8.240 nan 0.000 0.481 28 Q N 1.888 121.633 119.800 -0.091 0.000 2.152 28 Q HA -0.061 4.251 4.340 -0.047 0.000 0.206 28 Q C 2.329 178.291 176.000 -0.064 0.000 0.985 28 Q CA 2.561 58.314 55.803 -0.084 0.000 0.863 28 Q CB -1.102 27.610 28.738 -0.044 0.000 0.904 28 Q HN 0.955 nan 8.270 nan 0.000 0.422 29 A N 0.118 122.912 122.820 -0.043 0.000 1.883 29 A HA -0.299 3.992 4.320 -0.047 0.000 0.217 29 A C 2.030 179.601 177.584 -0.022 0.000 1.186 29 A CA 1.869 53.892 52.037 -0.023 0.000 0.624 29 A CB -0.689 18.303 19.000 -0.014 0.000 0.822 29 A HN 0.602 nan 8.150 nan 0.000 0.444 30 Q N -0.561 119.217 119.800 -0.038 0.000 2.096 30 Q HA -0.158 4.154 4.340 -0.047 0.000 0.204 30 Q C 2.090 178.070 176.000 -0.033 0.000 0.982 30 Q CA 1.685 57.472 55.803 -0.028 0.000 0.850 30 Q CB -0.396 28.317 28.738 -0.041 0.000 0.901 30 Q HN 0.777 nan 8.270 nan 0.000 0.422 31 I N 1.028 121.541 120.570 -0.095 0.000 2.226 31 I HA -0.263 3.879 4.170 -0.047 0.000 0.245 31 I C 1.534 177.626 176.117 -0.042 0.000 1.100 31 I CA 1.014 62.253 61.300 -0.102 0.000 1.374 31 I CB -0.389 37.500 38.000 -0.185 0.000 1.057 31 I HN 0.132 nan 8.210 nan 0.000 0.413 32 D N 0.888 121.277 120.400 -0.019 0.000 2.149 32 D HA -0.196 4.415 4.640 -0.047 0.000 0.198 32 D C 1.826 178.153 176.300 0.045 0.000 0.990 32 D CA 1.194 55.205 54.000 0.018 0.000 0.839 32 D CB -0.409 40.401 40.800 0.018 0.000 0.948 32 D HN 0.282 nan 8.370 nan 0.000 0.460 33 D N 0.047 120.474 120.400 0.044 0.000 2.084 33 D HA -0.104 4.508 4.640 -0.047 0.000 0.194 33 D C 2.284 178.655 176.300 0.118 0.000 0.990 33 D CA 0.502 54.545 54.000 0.071 0.000 0.826 33 D CB -0.086 40.750 40.800 0.060 0.000 0.971 33 D HN 0.009 nan 8.370 nan 0.000 0.453 34 V N 1.744 121.733 119.914 0.125 0.000 2.255 34 V HA -0.246 3.845 4.120 -0.047 0.000 0.247 34 V C 2.046 178.318 176.094 0.297 0.000 1.051 34 V CA 1.868 64.304 62.300 0.227 0.000 1.018 34 V CB -0.451 31.493 31.823 0.201 0.000 0.641 34 V HN 0.159 nan 8.190 nan 0.000 0.445 35 D N -0.064 120.395 120.400 0.099 0.000 2.158 35 D HA -0.197 4.415 4.640 -0.047 0.000 0.197 35 D C 1.978 178.398 176.300 0.199 0.000 0.995 35 D CA 1.313 55.355 54.000 0.069 0.000 0.846 35 D CB -0.205 40.627 40.800 0.053 0.000 0.941 35 D HN 0.454 nan 8.370 nan 0.000 0.456 36 K N -0.359 120.146 120.400 0.174 0.000 2.569 36 K HA 0.127 4.418 4.320 -0.047 0.000 0.193 36 K C 1.131 177.846 176.600 0.191 0.000 1.026 36 K CA 0.389 56.773 56.287 0.161 0.000 1.093 36 K CB 0.410 32.974 32.500 0.107 0.000 0.849 36 K HN 0.165 nan 8.250 nan 0.000 0.509 37 G N 1.411 110.384 108.800 0.288 0.000 2.176 37 G HA2 -0.276 3.655 3.960 -0.047 0.000 0.253 37 G HA3 -0.276 3.655 3.960 -0.047 0.000 0.253 37 G C -0.419 174.552 174.900 0.119 0.000 0.979 37 G CA -0.171 45.059 45.100 0.217 0.000 0.641 37 G HN 0.444 nan 8.290 nan 0.000 0.530 38 N N 0.488 119.271 118.700 0.138 0.000 2.462 38 N HA 0.591 5.303 4.740 -0.047 0.000 0.242 38 N C -0.369 175.218 175.510 0.128 0.000 1.010 38 N CA -0.246 52.865 53.050 0.102 0.000 0.939 38 N CB 1.001 39.541 38.487 0.087 0.000 1.127 38 N HN 0.288 nan 8.380 nan 0.000 0.509 39 L N 2.554 123.849 121.223 0.119 0.000 2.356 39 L HA 0.642 4.953 4.340 -0.047 0.000 0.277 39 L C -0.281 176.760 176.870 0.284 0.000 0.996 39 L CA -1.180 53.777 54.840 0.195 0.000 0.822 39 L CB 1.355 43.489 42.059 0.125 0.000 1.256 39 L HN 0.203 nan 8.230 nan 0.000 0.413 40 V N -0.715 119.358 119.914 0.265 0.000 2.864 40 V HA 0.513 4.605 4.120 -0.047 0.000 0.314 40 V C -0.146 175.896 176.094 -0.088 0.000 1.073 40 V CA -0.842 61.544 62.300 0.144 0.000 0.956 40 V CB 1.976 33.827 31.823 0.046 0.000 1.023 40 V HN 0.702 nan 8.190 nan 0.000 0.435 41 N N 2.468 120.837 118.700 -0.551 0.000 3.193 41 N HA 0.108 4.819 4.740 -0.047 0.000 0.312 41 N C -0.295 175.010 175.510 -0.342 0.000 1.261 41 N CA 0.142 52.650 53.050 -0.903 0.000 1.208 41 N CB -0.381 37.483 38.487 -1.039 0.000 1.471 41 N HN 0.747 nan 8.380 nan 0.000 0.548 42 E N 1.068 121.164 120.200 -0.173 0.000 2.133 42 E HA 0.208 4.530 4.350 -0.047 0.000 0.274 42 E C -1.656 174.922 176.600 -0.037 0.000 0.930 42 E CA -2.057 54.297 56.400 -0.076 0.000 0.770 42 E CB 1.607 31.291 29.700 -0.028 0.000 1.104 42 E HN 0.277 nan 8.360 nan 0.000 0.403 43 P HA -0.212 nan 4.420 nan 0.000 0.217 43 P C 1.268 178.591 177.300 0.038 0.000 1.148 43 P CA 1.363 64.461 63.100 -0.003 0.000 0.828 43 P CB 0.209 31.913 31.700 0.008 0.000 0.783 44 S N -1.550 114.184 115.700 0.056 0.000 2.423 44 S HA -0.129 4.312 4.470 -0.047 0.000 0.231 44 S C 1.872 176.534 174.600 0.104 0.000 1.014 44 S CA 0.884 59.142 58.200 0.097 0.000 0.965 44 S CB -1.164 62.076 63.200 0.068 0.000 0.785 44 S HN 0.018 nan 8.310 nan 0.000 0.495 45 I N 2.919 123.539 120.570 0.082 0.000 2.556 45 I HA -0.001 4.141 4.170 -0.047 0.000 0.251 45 I C 2.492 178.715 176.117 0.176 0.000 1.105 45 I CA 1.520 62.891 61.300 0.118 0.000 1.436 45 I CB -0.936 37.120 38.000 0.093 0.000 1.139 45 I HN 0.498 nan 8.210 nan 0.000 0.438 46 T N -1.938 112.691 114.554 0.124 0.000 2.812 46 T HA -0.159 4.162 4.350 -0.047 0.000 0.264 46 T C 2.096 176.843 174.700 0.079 0.000 1.042 46 T CA 1.549 63.731 62.100 0.137 0.000 1.140 46 T CB -1.509 67.423 68.868 0.106 0.000 0.870 46 T HN 0.363 nan 8.240 nan 0.000 0.445 47 c N 0.432 119.017 118.600 -0.026 0.000 2.450 47 c HA 0.130 4.671 4.570 -0.047 0.000 0.279 47 c C 2.355 176.252 174.090 -0.322 0.000 1.335 47 c CA -0.014 56.176 56.329 -0.231 0.000 1.749 47 c CB -1.705 40.532 42.510 -0.455 0.000 1.963 47 c HN 0.648 nan 8.230 nan 0.000 0.501 48 Y N 1.681 121.860 120.300 -0.201 0.000 2.128 48 Y HA -0.254 4.267 4.550 -0.048 0.000 0.284 48 Y C 2.431 178.328 175.900 -0.004 0.000 1.154 48 Y CA 1.830 59.908 58.100 -0.036 0.000 1.149 48 Y CB -0.496 37.988 38.460 0.040 0.000 0.976 48 Y HN 0.231 nan 8.280 nan 0.000 0.505 49 M N -1.407 118.203 119.600 0.016 0.000 2.117 49 M HA -0.227 4.224 4.480 -0.047 0.000 0.262 49 M C 2.124 178.363 176.300 -0.102 0.000 1.065 49 M CA 2.114 57.372 55.300 -0.070 0.000 1.114 49 M CB -0.670 32.002 32.600 0.121 0.000 1.361 49 M HN 0.492 nan 8.290 nan 0.000 0.408 50 Y N 0.133 120.371 120.300 -0.102 0.000 2.145 50 Y HA -0.305 4.258 4.550 0.021 0.000 0.286 50 Y C 2.668 178.503 175.900 -0.108 0.000 1.145 50 Y CA 1.773 59.824 58.100 -0.082 0.000 1.148 50 Y CB -0.742 37.677 38.460 -0.069 0.000 0.981 50 Y HN 0.351 nan 8.280 nan 0.000 0.507 51 c N 0.044 118.552 118.600 -0.153 0.000 2.398 51 c HA -0.206 4.336 4.570 -0.047 0.000 0.276 51 c C 2.689 176.615 174.090 -0.274 0.000 1.222 51 c CA 1.601 57.836 56.329 -0.157 0.000 1.746 51 c CB -1.678 40.851 42.510 0.032 0.000 2.039 51 c HN 0.715 nan 8.230 nan 0.000 0.470 52 L N 0.345 121.357 121.223 -0.351 0.000 2.072 52 L HA 0.087 4.398 4.340 -0.047 0.000 0.205 52 L C 2.368 179.178 176.870 -0.099 0.000 1.079 52 L CA 1.623 56.315 54.840 -0.247 0.000 0.752 52 L CB -0.815 40.995 42.059 -0.416 0.000 0.906 52 L HN 0.369 nan 8.230 nan 0.000 0.436 53 L N -0.600 120.508 121.223 -0.192 0.000 2.012 53 L HA -0.233 4.078 4.340 -0.047 0.000 0.210 53 L C 2.655 179.416 176.870 -0.182 0.000 1.073 53 L CA 1.633 56.389 54.840 -0.141 0.000 0.748 53 L CB -0.658 41.301 42.059 -0.166 0.000 0.891 53 L HN 0.379 nan 8.230 nan 0.000 0.431 54 E N 0.569 120.529 120.200 -0.399 0.000 2.077 54 E HA -0.233 4.089 4.350 -0.047 0.000 0.193 54 E C 2.126 178.579 176.600 -0.246 0.000 0.989 54 E CA 1.433 57.606 56.400 -0.378 0.000 0.800 54 E CB 0.028 29.393 29.700 -0.558 0.000 0.746 54 E HN 0.432 nan 8.360 nan 0.000 0.452 55 A N -0.167 122.495 122.820 -0.263 0.000 2.024 55 A HA -0.144 4.148 4.320 -0.047 0.000 0.220 55 A C 1.480 178.638 177.584 -0.709 0.000 1.164 55 A CA 1.076 52.852 52.037 -0.436 0.000 0.643 55 A CB -0.580 18.145 19.000 -0.458 0.000 0.806 55 A HN 0.247 nan 8.150 nan 0.000 0.451 56 F N -0.238 119.646 119.950 -0.111 0.000 2.684 56 F HA 0.251 4.749 4.527 -0.047 0.000 0.298 56 F C 1.074 176.833 175.800 -0.069 0.000 1.120 56 F CA 0.300 58.252 58.000 -0.080 0.000 1.332 56 F CB -0.114 38.839 39.000 -0.079 0.000 0.986 56 F HN 0.090 nan 8.300 nan 0.000 0.524 57 S N 0.305 115.990 115.700 -0.025 0.000 3.587 57 S HA -0.229 4.212 4.470 -0.047 0.000 0.337 57 S C 1.197 175.802 174.600 0.009 0.000 1.119 57 S CA 0.527 58.715 58.200 -0.019 0.000 0.976 57 S CB -1.848 61.347 63.200 -0.008 0.000 0.922 57 S HN 0.474 nan 8.310 nan 0.000 0.503 58 L N -0.353 120.874 121.223 0.006 0.000 2.416 58 L HA 0.212 4.523 4.340 -0.047 0.000 0.216 58 L C 0.949 177.818 176.870 -0.002 0.000 1.098 58 L CA 0.768 55.616 54.840 0.013 0.000 0.840 58 L CB 0.377 42.448 42.059 0.020 0.000 0.981 58 L HN 0.520 nan 8.230 nan 0.000 0.462 59 V N -4.461 115.433 119.914 -0.034 0.000 3.130 59 V HA 0.588 4.680 4.120 -0.047 0.000 0.310 59 V C -1.120 174.981 176.094 0.012 0.000 1.158 59 V CA -1.042 61.259 62.300 0.002 0.000 1.029 59 V CB 1.948 33.782 31.823 0.018 0.000 1.057 59 V HN 0.086 nan 8.190 nan 0.000 0.436 60 D N 0.504 120.949 120.400 0.075 0.000 2.589 60 D HA 0.276 4.887 4.640 -0.047 0.000 0.268 60 D C 0.770 177.163 176.300 0.156 0.000 1.182 60 D CA 0.353 54.400 54.000 0.078 0.000 1.087 60 D CB 0.097 40.930 40.800 0.055 0.000 1.186 60 D HN 0.661 nan 8.370 nan 0.000 0.620 61 D N -1.254 119.216 120.400 0.117 0.000 2.348 61 D HA -0.148 4.464 4.640 -0.047 0.000 0.216 61 D C 0.339 176.691 176.300 0.087 0.000 0.970 61 D CA 0.778 54.852 54.000 0.124 0.000 0.889 61 D CB -0.202 40.639 40.800 0.068 0.000 0.912 61 D HN 0.593 nan 8.370 nan 0.000 0.524 62 E N -0.640 119.609 120.200 0.082 0.000 2.789 62 E HA 0.451 4.773 4.350 -0.047 0.000 0.208 62 E C -0.098 176.542 176.600 0.067 0.000 0.988 62 E CA 0.065 56.486 56.400 0.036 0.000 1.092 62 E CB 0.688 30.401 29.700 0.021 0.000 1.066 62 E HN 0.282 nan 8.360 nan 0.000 0.465 63 A N 1.451 124.379 122.820 0.179 0.000 2.869 63 A HA -0.195 4.097 4.320 -0.047 0.000 0.280 63 A C -0.387 177.275 177.584 0.130 0.000 1.458 63 A CA 0.421 52.600 52.037 0.237 0.000 0.776 63 A CB -1.970 17.135 19.000 0.175 0.000 1.028 63 A HN 0.374 nan 8.150 nan 0.000 0.547 64 N N 0.042 118.801 118.700 0.098 0.000 2.444 64 N HA 0.388 5.100 4.740 -0.047 0.000 0.271 64 N C 0.073 175.619 175.510 0.060 0.000 1.069 64 N CA -0.061 53.028 53.050 0.064 0.000 0.965 64 N CB 1.529 40.045 38.487 0.048 0.000 1.092 64 N HN 0.231 nan 8.380 nan 0.000 0.476 65 V N 1.829 121.773 119.914 0.051 0.000 2.555 65 V HA -0.036 4.056 4.120 -0.047 0.000 0.286 65 V C 0.748 176.861 176.094 0.031 0.000 1.044 65 V CA -0.256 62.069 62.300 0.042 0.000 1.026 65 V CB 0.846 32.695 31.823 0.043 0.000 0.981 65 V HN 0.527 nan 8.190 nan 0.000 0.480 66 D N 4.077 124.493 120.400 0.027 0.000 2.402 66 D HA 0.109 4.720 4.640 -0.047 0.000 0.235 66 D C 1.123 177.435 176.300 0.020 0.000 1.226 66 D CA 0.046 54.059 54.000 0.021 0.000 0.918 66 D CB 0.885 41.697 40.800 0.019 0.000 1.043 66 D HN 0.658 nan 8.370 nan 0.000 0.506 67 E N 1.981 122.191 120.200 0.017 0.000 2.077 67 E HA -0.177 4.144 4.350 -0.047 0.000 0.193 67 E C 0.844 177.450 176.600 0.010 0.000 0.989 67 E CA 0.967 57.376 56.400 0.014 0.000 0.800 67 E CB 0.282 29.988 29.700 0.011 0.000 0.746 67 E HN 0.472 nan 8.360 nan 0.000 0.452 68 D N 0.752 121.157 120.400 0.008 0.000 2.104 68 D HA -0.153 4.458 4.640 -0.047 0.000 0.194 68 D C 1.913 178.218 176.300 0.008 0.000 0.994 68 D CA 0.944 54.947 54.000 0.006 0.000 0.830 68 D CB -0.178 40.626 40.800 0.006 0.000 0.959 68 D HN 0.145 nan 8.370 nan 0.000 0.452 69 I N 0.144 120.722 120.570 0.014 0.000 2.226 69 I HA -0.262 3.879 4.170 -0.047 0.000 0.245 69 I C 2.451 178.579 176.117 0.018 0.000 1.100 69 I CA 0.785 62.097 61.300 0.020 0.000 1.374 69 I CB -0.220 37.797 38.000 0.028 0.000 1.057 69 I HN 0.047 nan 8.210 nan 0.000 0.413 70 M N 0.672 120.282 119.600 0.018 0.000 2.080 70 M HA -0.247 4.205 4.480 -0.047 0.000 0.260 70 M C 2.311 178.613 176.300 0.003 0.000 1.068 70 M CA 1.991 57.301 55.300 0.018 0.000 1.109 70 M CB -0.039 32.576 32.600 0.024 0.000 1.342 70 M HN 0.170 nan 8.290 nan 0.000 0.405 71 L N -0.738 120.482 121.223 -0.004 0.000 2.046 71 L HA -0.117 4.195 4.340 -0.047 0.000 0.208 71 L C 2.585 179.441 176.870 -0.024 0.000 1.077 71 L CA 1.339 56.166 54.840 -0.021 0.000 0.747 71 L CB -1.326 40.722 42.059 -0.019 0.000 0.896 71 L HN 0.507 nan 8.230 nan 0.000 0.432 72 G N -0.300 108.493 108.800 -0.010 0.000 2.448 72 G HA2 -0.219 3.712 3.960 -0.047 0.000 0.219 72 G HA3 -0.219 3.712 3.960 -0.047 0.000 0.219 72 G C 1.489 176.385 174.900 -0.005 0.000 1.127 72 G CA 0.305 45.401 45.100 -0.007 0.000 0.766 72 G HN 0.132 nan 8.290 nan 0.000 0.552 73 L N -0.067 121.156 121.223 -0.001 0.000 2.240 73 L HA 0.336 4.647 4.340 -0.047 0.000 0.211 73 L C 1.507 178.382 176.870 0.008 0.000 1.106 73 L CA 0.442 55.285 54.840 0.005 0.000 0.793 73 L CB -0.395 41.667 42.059 0.006 0.000 0.927 73 L HN 0.110 nan 8.230 nan 0.000 0.446 74 L N 0.553 121.755 121.223 -0.034 0.000 2.418 74 L HA 0.257 4.568 4.340 -0.047 0.000 0.265 74 L C -1.722 175.063 176.870 -0.141 0.000 1.143 74 L CA -1.959 52.807 54.840 -0.124 0.000 0.809 74 L CB 0.327 42.263 42.059 -0.205 0.000 1.124 74 L HN -0.051 nan 8.230 nan 0.000 0.456 75 P HA -0.047 nan 4.420 nan 0.000 0.269 75 P C -0.264 176.941 177.300 -0.157 0.000 1.211 75 P CA -0.127 62.881 63.100 -0.154 0.000 0.781 75 P CB 0.556 32.144 31.700 -0.187 0.000 0.877 76 D N 0.264 120.605 120.400 -0.098 0.000 2.218 76 D HA -0.179 4.433 4.640 -0.047 0.000 0.204 76 D C 1.705 177.945 176.300 -0.099 0.000 0.976 76 D CA 1.199 55.150 54.000 -0.082 0.000 0.853 76 D CB 0.022 40.791 40.800 -0.051 0.000 0.939 76 D HN 0.570 nan 8.370 nan 0.000 0.481 77 Q N 0.448 120.174 119.800 -0.124 0.000 2.079 77 Q HA -0.084 4.228 4.340 -0.047 0.000 0.200 77 Q C 2.238 178.145 176.000 -0.156 0.000 0.974 77 Q CA 0.709 56.437 55.803 -0.124 0.000 0.840 77 Q CB 0.078 28.741 28.738 -0.124 0.000 0.898 77 Q HN 0.288 nan 8.270 nan 0.000 0.430 78 L N 0.622 121.700 121.223 -0.242 0.000 2.418 78 L HA -0.092 4.220 4.340 -0.047 0.000 0.218 78 L C 2.351 179.120 176.870 -0.169 0.000 1.125 78 L CA 0.013 54.700 54.840 -0.255 0.000 0.835 78 L CB -0.341 41.447 42.059 -0.453 0.000 0.953 78 L HN 0.236 nan 8.230 nan 0.000 0.454 79 Q N 0.623 120.338 119.800 -0.143 0.000 2.103 79 Q HA -0.332 3.979 4.340 -0.047 0.000 0.213 79 Q C 1.920 177.880 176.000 -0.067 0.000 1.008 79 Q CA 2.168 57.916 55.803 -0.093 0.000 0.879 79 Q CB -0.402 28.293 28.738 -0.073 0.000 0.946 79 Q HN 0.587 nan 8.270 nan 0.000 0.413 80 E N 0.306 120.468 120.200 -0.063 0.000 2.031 80 E HA -0.198 4.124 4.350 -0.047 0.000 0.193 80 E C 2.159 178.736 176.600 -0.039 0.000 0.994 80 E CA 1.103 57.476 56.400 -0.045 0.000 0.800 80 E CB -0.039 29.637 29.700 -0.041 0.000 0.752 80 E HN 0.221 nan 8.360 nan 0.000 0.447 81 R N -0.274 120.199 120.500 -0.046 0.000 2.148 81 R HA -0.062 4.250 4.340 -0.047 0.000 0.227 81 R C 2.029 178.314 176.300 -0.026 0.000 1.103 81 R CA 1.090 57.170 56.100 -0.033 0.000 0.983 81 R CB -0.118 30.161 30.300 -0.035 0.000 0.874 81 R HN 0.198 nan 8.270 nan 0.000 0.451 82 A N 0.334 123.130 122.820 -0.041 0.000 1.929 82 A HA -0.122 4.169 4.320 -0.047 0.000 0.216 82 A C 1.944 179.521 177.584 -0.012 0.000 1.176 82 A CA 0.916 52.938 52.037 -0.024 0.000 0.628 82 A CB -0.265 18.706 19.000 -0.048 0.000 0.816 82 A HN 0.422 nan 8.150 nan 0.000 0.444 83 Q N -0.622 119.167 119.800 -0.020 0.000 2.124 83 Q HA -0.145 4.166 4.340 -0.047 0.000 0.202 83 Q C 2.414 178.410 176.000 -0.007 0.000 0.977 83 Q CA 1.619 57.414 55.803 -0.012 0.000 0.850 83 Q CB -0.210 28.518 28.738 -0.016 0.000 0.901 83 Q HN 0.680 nan 8.270 nan 0.000 0.429 84 S N -0.179 115.515 115.700 -0.009 0.000 2.368 84 S HA -0.109 4.332 4.470 -0.047 0.000 0.224 84 S C 1.979 176.578 174.600 -0.002 0.000 1.029 84 S CA 1.012 59.208 58.200 -0.007 0.000 0.988 84 S CB -0.082 63.114 63.200 -0.008 0.000 0.838 84 S HN 0.209 nan 8.310 nan 0.000 0.462 85 V N 1.967 121.883 119.914 0.003 0.000 2.427 85 V HA -0.136 3.956 4.120 -0.047 0.000 0.248 85 V C 2.452 178.552 176.094 0.010 0.000 1.051 85 V CA 1.984 64.289 62.300 0.009 0.000 1.048 85 V CB -0.620 31.220 31.823 0.028 0.000 0.666 85 V HN 0.525 nan 8.190 nan 0.000 0.456 86 M N 0.125 119.732 119.600 0.011 0.000 2.156 86 M HA -0.026 4.426 4.480 -0.047 0.000 0.264 86 M C 2.370 178.673 176.300 0.006 0.000 1.067 86 M CA 1.923 57.231 55.300 0.013 0.000 1.131 86 M CB -0.902 31.706 32.600 0.013 0.000 1.368 86 M HN 0.470 nan 8.290 nan 0.000 0.416 87 G N 0.770 109.571 108.800 0.002 0.000 2.503 87 G HA2 -0.293 3.638 3.960 -0.047 0.000 0.221 87 G HA3 -0.293 3.638 3.960 -0.047 0.000 0.221 87 G C 1.581 176.479 174.900 -0.003 0.000 1.131 87 G CA 1.505 46.605 45.100 -0.001 0.000 0.756 87 G HN 0.441 nan 8.290 nan 0.000 0.572 88 K N -0.792 119.605 120.400 -0.005 0.000 2.137 88 K HA 0.044 4.336 4.320 -0.047 0.000 0.202 88 K C 1.963 178.556 176.600 -0.012 0.000 1.052 88 K CA 1.158 57.439 56.287 -0.011 0.000 0.961 88 K CB -0.096 32.395 32.500 -0.015 0.000 0.741 88 K HN 0.317 nan 8.250 nan 0.000 0.452 89 c N 0.705 119.300 118.600 -0.009 0.000 2.912 89 c HA 0.399 4.940 4.570 -0.047 0.000 0.274 89 c C 0.428 174.517 174.090 -0.001 0.000 1.248 89 c CA -0.733 55.589 56.329 -0.012 0.000 1.694 89 c CB -0.414 42.087 42.510 -0.015 0.000 2.024 89 c HN 0.292 nan 8.230 nan 0.000 0.605 90 L N 2.441 123.668 121.223 0.006 0.000 2.331 90 L HA 0.466 4.778 4.340 -0.047 0.000 0.275 90 L C -2.001 174.873 176.870 0.007 0.000 1.022 90 L CA -1.474 53.373 54.840 0.011 0.000 0.812 90 L CB 0.740 42.809 42.059 0.016 0.000 1.257 90 L HN -0.038 nan 8.230 nan 0.000 0.435 91 P HA 0.101 nan 4.420 nan 0.000 0.274 91 P C -0.472 176.837 177.300 0.016 0.000 1.231 91 P CA -0.371 62.738 63.100 0.014 0.000 0.790 91 P CB 0.635 32.343 31.700 0.013 0.000 0.951 92 T N -0.946 113.622 114.554 0.024 0.000 2.900 92 T HA 0.435 4.757 4.350 -0.047 0.000 0.307 92 T C 0.238 174.951 174.700 0.023 0.000 1.065 92 T CA -0.413 61.703 62.100 0.028 0.000 1.105 92 T CB -0.080 68.815 68.868 0.045 0.000 0.979 92 T HN 0.610 nan 8.240 nan 0.000 0.544 93 S N 0.294 116.006 115.700 0.021 0.000 2.550 93 S HA 0.897 5.338 4.470 -0.047 0.000 0.270 93 S C -0.251 174.364 174.600 0.025 0.000 1.145 93 S CA -0.371 57.840 58.200 0.018 0.000 0.852 93 S CB 1.650 64.858 63.200 0.012 0.000 1.119 93 S HN 1.882 nan 8.310 nan 0.000 0.465 94 G N 0.548 109.361 108.800 0.021 0.000 2.324 94 G HA2 0.403 4.334 3.960 -0.047 0.000 0.293 94 G HA3 0.403 4.334 3.960 -0.047 0.000 0.293 94 G C 0.205 175.111 174.900 0.010 0.000 1.297 94 G CA 0.037 45.153 45.100 0.027 0.000 0.853 94 G HN 1.624 nan 8.290 nan 0.000 0.535 95 S N -1.009 114.695 115.700 0.007 0.000 2.501 95 S HA 0.388 4.830 4.470 -0.047 0.000 0.220 95 S C 0.525 175.111 174.600 -0.023 0.000 0.997 95 S CA 1.665 59.860 58.200 -0.007 0.000 0.919 95 S CB -0.242 62.953 63.200 -0.009 0.000 0.778 95 S HN 1.466 nan 8.310 nan 0.000 0.523 96 D N -1.116 119.263 120.400 -0.034 0.000 2.769 96 D HA 0.241 4.852 4.640 -0.047 0.000 0.309 96 D C -0.143 176.094 176.300 -0.105 0.000 1.315 96 D CA -0.790 53.168 54.000 -0.070 0.000 0.780 96 D CB -0.348 40.408 40.800 -0.074 0.000 1.312 96 D HN -0.190 nan 8.370 nan 0.000 0.437 97 N N -0.459 118.114 118.700 -0.212 0.000 2.120 97 N HA -0.099 4.613 4.740 -0.047 0.000 0.188 97 N C 1.538 176.903 175.510 -0.242 0.000 1.024 97 N CA 1.637 54.465 53.050 -0.370 0.000 0.852 97 N CB -0.653 37.289 38.487 -0.909 0.000 1.003 97 N HN 0.537 nan 8.380 nan 0.000 0.424 98 c N 0.334 118.819 118.600 -0.192 0.000 2.446 98 c HA -0.017 4.525 4.570 -0.047 0.000 0.277 98 c C 2.548 176.663 174.090 0.043 0.000 1.275 98 c CA 0.310 56.608 56.329 -0.050 0.000 1.727 98 c CB -1.420 41.050 42.510 -0.067 0.000 2.010 98 c HN 0.523 nan 8.230 nan 0.000 0.486 99 N N 0.802 119.515 118.700 0.021 0.000 2.188 99 N HA -0.096 4.615 4.740 -0.047 0.000 0.184 99 N C 1.648 177.236 175.510 0.130 0.000 1.018 99 N CA 1.230 54.332 53.050 0.086 0.000 0.858 99 N CB -0.197 38.311 38.487 0.034 0.000 0.989 99 N HN 0.453 nan 8.380 nan 0.000 0.426 100 K N -0.192 120.249 120.400 0.068 0.000 2.103 100 K HA -0.063 4.228 4.320 -0.047 0.000 0.207 100 K C 1.466 178.125 176.600 0.098 0.000 1.048 100 K CA 0.886 57.215 56.287 0.070 0.000 0.930 100 K CB 0.010 32.537 32.500 0.046 0.000 0.716 100 K HN 0.240 nan 8.250 nan 0.000 0.444 101 I N -0.046 120.604 120.570 0.134 0.000 2.406 101 I HA -0.206 3.935 4.170 -0.047 0.000 0.249 101 I C 2.156 178.368 176.117 0.158 0.000 1.122 101 I CA 1.072 62.466 61.300 0.157 0.000 1.431 101 I CB -1.023 37.099 38.000 0.204 0.000 1.087 101 I HN 0.137 nan 8.210 nan 0.000 0.424 102 Y N 2.714 123.050 120.300 0.060 0.000 2.114 102 Y HA -0.318 4.203 4.550 -0.050 0.000 0.282 102 Y C 2.271 178.178 175.900 0.013 0.000 1.165 102 Y CA 2.279 60.404 58.100 0.042 0.000 1.148 102 Y CB -0.745 37.730 38.460 0.025 0.000 0.972 102 Y HN 0.289 nan 8.280 nan 0.000 0.504 103 N N -0.422 118.231 118.700 -0.078 0.000 2.188 103 N HA -0.171 4.540 4.740 -0.047 0.000 0.184 103 N C 1.665 177.077 175.510 -0.164 0.000 1.018 103 N CA 0.978 53.929 53.050 -0.165 0.000 0.858 103 N CB -0.290 38.187 38.487 -0.017 0.000 0.989 103 N HN 0.309 nan 8.380 nan 0.000 0.426 104 L N 1.383 122.562 121.223 -0.072 0.000 2.005 104 L HA 0.006 4.318 4.340 -0.047 0.000 0.207 104 L C 2.165 178.973 176.870 -0.103 0.000 1.072 104 L CA 1.476 56.290 54.840 -0.043 0.000 0.744 104 L CB -0.985 41.097 42.059 0.038 0.000 0.895 104 L HN 0.098 nan 8.230 nan 0.000 0.433 105 A N -0.644 122.120 122.820 -0.094 0.000 1.940 105 A HA -0.249 4.043 4.320 -0.047 0.000 0.219 105 A C 2.384 179.625 177.584 -0.573 0.000 1.176 105 A CA 2.038 53.944 52.037 -0.219 0.000 0.631 105 A CB -0.574 18.458 19.000 0.054 0.000 0.814 105 A HN 0.522 nan 8.150 nan 0.000 0.446 106 K N -1.087 119.014 120.400 -0.497 0.000 2.057 106 K HA -0.144 4.148 4.320 -0.047 0.000 0.206 106 K C 2.224 178.595 176.600 -0.381 0.000 1.050 106 K CA 1.304 57.294 56.287 -0.494 0.000 0.935 106 K CB -0.509 31.676 32.500 -0.525 0.000 0.715 106 K HN 0.597 nan 8.250 nan 0.000 0.439 107 c N 0.720 119.149 118.600 -0.286 0.000 2.436 107 c HA -0.082 4.459 4.570 -0.047 0.000 0.277 107 c C 2.606 176.578 174.090 -0.197 0.000 1.241 107 c CA 0.604 56.818 56.329 -0.193 0.000 1.721 107 c CB -0.664 41.773 42.510 -0.122 0.000 2.043 107 c HN 0.224 nan 8.230 nan 0.000 0.472 108 V N 1.212 120.994 119.914 -0.220 0.000 2.407 108 V HA -0.216 3.875 4.120 -0.047 0.000 0.248 108 V C 2.524 178.465 176.094 -0.256 0.000 1.055 108 V CA 2.408 64.622 62.300 -0.144 0.000 1.049 108 V CB -0.973 30.865 31.823 0.026 0.000 0.662 108 V HN 0.718 nan 8.190 nan 0.000 0.455 109 Q N 0.963 120.366 119.800 -0.663 0.000 2.079 109 Q HA -0.241 4.070 4.340 -0.047 0.000 0.200 109 Q C 2.125 177.937 176.000 -0.313 0.000 0.974 109 Q CA 2.394 57.773 55.803 -0.707 0.000 0.840 109 Q CB -0.445 27.590 28.738 -1.171 0.000 0.898 109 Q HN 0.713 nan 8.270 nan 0.000 0.430 110 E N -0.704 119.335 120.200 -0.268 0.000 2.106 110 E HA -0.135 4.187 4.350 -0.047 0.000 0.192 110 E C 1.593 178.137 176.600 -0.093 0.000 0.984 110 E CA 1.423 57.731 56.400 -0.154 0.000 0.806 110 E CB -0.042 29.574 29.700 -0.141 0.000 0.750 110 E HN 0.454 nan 8.360 nan 0.000 0.458 111 S N -0.261 115.386 115.700 -0.087 0.000 2.406 111 S HA 0.123 4.564 4.470 -0.047 0.000 0.224 111 S C 0.876 175.472 174.600 -0.006 0.000 1.030 111 S CA 0.662 58.838 58.200 -0.040 0.000 0.958 111 S CB 0.692 63.872 63.200 -0.034 0.000 0.811 111 S HN 0.353 nan 8.310 nan 0.000 0.489 112 A N 1.568 124.397 122.820 0.014 0.000 3.355 112 A HA 0.496 4.787 4.320 -0.047 0.000 0.290 112 A C -1.976 175.690 177.584 0.137 0.000 0.973 112 A CA -1.129 50.952 52.037 0.074 0.000 0.933 112 A CB 0.459 19.518 19.000 0.098 0.000 1.138 112 A HN 0.131 nan 8.150 nan 0.000 0.490 113 P HA -0.199 nan 4.420 nan 0.000 0.214 113 P C 0.573 178.007 177.300 0.222 0.000 1.163 113 P CA 1.755 64.946 63.100 0.152 0.000 0.889 113 P CB 0.180 31.928 31.700 0.080 0.000 0.790 114 D N -0.095 120.399 120.400 0.157 0.000 2.248 114 D HA -0.151 4.460 4.640 -0.047 0.000 0.189 114 D C 0.904 177.333 176.300 0.215 0.000 1.011 114 D CA 1.167 55.259 54.000 0.153 0.000 0.868 114 D CB -0.969 39.896 40.800 0.109 0.000 0.931 114 D HN 0.109 nan 8.370 nan 0.000 0.449 115 V N 0.553 120.618 119.914 0.251 0.000 2.622 115 V HA 0.155 4.247 4.120 -0.047 0.000 0.296 115 V C -0.801 175.557 176.094 0.439 0.000 1.174 115 V CA -0.769 61.736 62.300 0.342 0.000 1.391 115 V CB 0.085 32.045 31.823 0.227 0.000 1.553 115 V HN 0.242 nan 8.190 nan 0.000 0.581 116 W N 3.372 124.808 121.300 0.226 0.000 2.689 116 W HA 0.744 5.372 4.660 -0.052 0.000 0.340 116 W C -1.971 174.734 176.519 0.311 0.000 1.060 116 W CA -0.960 56.516 57.345 0.219 0.000 1.218 116 W CB 2.225 31.764 29.460 0.130 0.000 1.410 116 W HN 0.266 nan 8.180 nan 0.000 0.528 117 F N 4.302 123.581 119.950 -1.118 0.000 2.767 117 F HA 0.449 4.950 4.527 -0.044 0.000 0.317 117 F C -2.237 172.986 175.800 -0.962 0.000 1.119 117 F CA -0.721 56.764 58.000 -0.858 0.000 0.971 117 F CB 0.547 39.298 39.000 -0.415 0.000 1.251 117 F HN 0.059 nan 8.300 nan 0.000 0.450 118 V N 6.295 125.218 119.914 -1.653 0.000 2.709 118 V HA 0.526 4.617 4.120 -0.047 0.000 0.308 118 V C 0.124 175.361 176.094 -1.428 0.000 1.062 118 V CA -0.709 60.843 62.300 -1.247 0.000 0.901 118 V CB 1.913 33.382 31.823 -0.590 0.000 1.003 118 V HN 0.756 nan 8.190 nan 0.000 0.425 119 I N 0.000 120.033 120.570 -0.895 0.000 2.984 119 I HA 0.000 4.142 4.170 -0.047 0.000 0.288 119 I CA 0.000 61.054 61.300 -0.410 0.000 1.566 119 I CB 0.000 37.804 38.000 -0.327 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494