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 3cab_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 0.000 176.310 176.300 0.017 0.000 2.045 3 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 3 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 4 W N 2.327 123.660 121.300 0.055 0.000 2.863 4 W HA 0.223 4.856 4.660 -0.045 0.000 0.258 4 W C -0.018 176.527 176.519 0.043 0.000 1.298 4 W CA -0.096 57.270 57.345 0.034 0.000 1.451 4 W CB -0.498 28.965 29.460 0.006 0.000 1.107 4 W HN 0.047 nan 8.180 nan 0.000 0.641 5 V N 5.982 125.556 119.914 -0.567 0.000 2.458 5 V HA -0.004 4.090 4.120 -0.043 0.000 0.287 5 V C -1.254 174.849 176.094 0.014 0.000 1.009 5 V CA -0.736 61.314 62.300 -0.416 0.000 1.091 5 V CB -0.356 31.156 31.823 -0.519 0.000 0.960 5 V HN -0.137 nan 8.190 nan 0.000 0.476 6 P HA 0.306 nan 4.420 nan 0.000 0.279 6 P C -2.160 175.263 177.300 0.205 0.000 1.252 6 P CA -2.061 61.120 63.100 0.135 0.000 0.811 6 P CB 0.761 32.532 31.700 0.118 0.000 1.035 7 P HA -0.119 nan 4.420 nan 0.000 0.225 7 P C 0.909 178.346 177.300 0.228 0.000 1.148 7 P CA 1.254 64.472 63.100 0.195 0.000 0.779 7 P CB 0.167 31.883 31.700 0.028 0.000 0.780 8 E N -0.173 120.116 120.200 0.149 0.000 2.150 8 E HA -0.091 4.233 4.350 -0.043 0.000 0.193 8 E C 2.066 178.733 176.600 0.111 0.000 0.985 8 E CA 0.684 57.151 56.400 0.112 0.000 0.814 8 E CB -1.164 28.581 29.700 0.075 0.000 0.752 8 E HN 0.071 nan 8.360 nan 0.000 0.466 9 V N 0.284 120.260 119.914 0.102 0.000 2.407 9 V HA -0.226 3.868 4.120 -0.043 0.000 0.248 9 V C 1.700 177.766 176.094 -0.046 0.000 1.055 9 V CA 1.523 63.821 62.300 -0.004 0.000 1.049 9 V CB -0.546 31.239 31.823 -0.063 0.000 0.662 9 V HN 0.235 nan 8.190 nan 0.000 0.455 10 F N 0.437 120.383 119.950 -0.007 0.000 2.171 10 F HA -0.176 4.326 4.527 -0.042 0.000 0.300 10 F C 2.321 178.127 175.800 0.011 0.000 1.090 10 F CA 1.687 59.680 58.000 -0.012 0.000 1.293 10 F CB -0.466 38.521 39.000 -0.021 0.000 1.013 10 F HN 0.196 nan 8.300 nan 0.000 0.486 11 D N 0.246 120.761 120.400 0.190 0.000 2.084 11 D HA -0.167 4.447 4.640 -0.043 0.000 0.194 11 D C 2.304 178.666 176.300 0.104 0.000 0.990 11 D CA 1.079 55.152 54.000 0.123 0.000 0.826 11 D CB -0.690 40.168 40.800 0.096 0.000 0.971 11 D HN 0.154 nan 8.370 nan 0.000 0.453 12 L N 0.673 121.951 121.223 0.093 0.000 2.079 12 L HA -0.150 4.163 4.340 -0.043 0.000 0.210 12 L C 2.213 179.195 176.870 0.187 0.000 1.081 12 L CA 1.136 56.047 54.840 0.119 0.000 0.752 12 L CB -0.144 41.969 42.059 0.091 0.000 0.896 12 L HN 0.046 nan 8.230 nan 0.000 0.433 13 V N -4.307 115.675 119.914 0.113 0.000 3.649 13 V HA 0.261 4.355 4.120 -0.043 0.000 0.275 13 V C 2.184 178.366 176.094 0.148 0.000 1.281 13 V CA 0.642 63.046 62.300 0.175 0.000 1.143 13 V CB -0.901 30.891 31.823 -0.053 0.000 0.892 13 V HN 0.279 nan 8.190 nan 0.000 0.441 14 A N 0.909 123.801 122.820 0.120 0.000 1.883 14 A HA -0.255 4.039 4.320 -0.043 0.000 0.217 14 A C 2.242 179.883 177.584 0.094 0.000 1.186 14 A CA 2.281 54.380 52.037 0.104 0.000 0.624 14 A CB -0.595 18.461 19.000 0.093 0.000 0.822 14 A HN 0.668 nan 8.150 nan 0.000 0.444 15 E N -0.461 119.790 120.200 0.085 0.000 2.031 15 E HA -0.214 4.110 4.350 -0.043 0.000 0.193 15 E C 1.418 178.052 176.600 0.056 0.000 0.994 15 E CA 1.343 57.777 56.400 0.058 0.000 0.800 15 E CB -0.139 29.582 29.700 0.035 0.000 0.752 15 E HN 0.584 nan 8.360 nan 0.000 0.447 16 D N 0.191 120.629 120.400 0.064 0.000 2.144 16 D HA -0.159 4.455 4.640 -0.043 0.000 0.200 16 D C 1.887 178.240 176.300 0.088 0.000 0.978 16 D CA 0.829 54.857 54.000 0.047 0.000 0.833 16 D CB -0.086 40.728 40.800 0.023 0.000 0.961 16 D HN 0.169 nan 8.370 nan 0.000 0.470 17 K N 1.174 121.651 120.400 0.128 0.000 2.026 17 K HA -0.128 4.166 4.320 -0.043 0.000 0.208 17 K C 2.110 178.834 176.600 0.208 0.000 1.048 17 K CA 1.371 57.776 56.287 0.196 0.000 0.929 17 K CB -0.037 32.567 32.500 0.175 0.000 0.713 17 K HN -0.035 nan 8.250 nan 0.000 0.439 18 A N 1.772 124.669 122.820 0.129 0.000 1.883 18 A HA -0.215 4.079 4.320 -0.043 0.000 0.217 18 A C 2.213 179.853 177.584 0.093 0.000 1.186 18 A CA 1.797 53.892 52.037 0.097 0.000 0.624 18 A CB -0.706 18.333 19.000 0.065 0.000 0.822 18 A HN 0.490 nan 8.150 nan 0.000 0.444 19 R N -0.604 119.943 120.500 0.078 0.000 2.080 19 R HA -0.186 4.128 4.340 -0.043 0.000 0.236 19 R C 2.187 178.542 176.300 0.091 0.000 1.137 19 R CA 2.214 58.349 56.100 0.058 0.000 0.943 19 R CB -0.846 29.474 30.300 0.033 0.000 0.846 19 R HN 0.545 nan 8.270 nan 0.000 0.431 20 c N 0.609 119.302 118.600 0.156 0.000 2.429 20 c HA -0.058 4.486 4.570 -0.043 0.000 0.277 20 c C 2.718 177.065 174.090 0.428 0.000 1.262 20 c CA 0.813 57.308 56.329 0.278 0.000 1.733 20 c CB -0.800 41.790 42.510 0.134 0.000 2.010 20 c HN 0.590 nan 8.230 nan 0.000 0.483 21 M N 0.498 120.323 119.600 0.376 0.000 2.117 21 M HA -0.140 4.313 4.480 -0.043 0.000 0.262 21 M C 2.371 178.737 176.300 0.110 0.000 1.065 21 M CA 1.614 57.039 55.300 0.208 0.000 1.114 21 M CB -0.554 32.089 32.600 0.071 0.000 1.361 21 M HN 0.338 nan 8.290 nan 0.000 0.408 22 S N 0.235 115.978 115.700 0.071 0.000 2.355 22 S HA -0.134 4.310 4.470 -0.043 0.000 0.222 22 S C 1.725 176.300 174.600 -0.041 0.000 1.031 22 S CA 1.222 59.431 58.200 0.015 0.000 0.993 22 S CB -0.311 62.895 63.200 0.009 0.000 0.859 22 S HN 0.477 nan 8.310 nan 0.000 0.453 23 E N 0.174 120.307 120.200 -0.111 0.000 2.085 23 E HA -0.155 4.169 4.350 -0.043 0.000 0.194 23 E C 1.405 177.717 176.600 -0.481 0.000 0.994 23 E CA 1.099 57.290 56.400 -0.350 0.000 0.801 23 E CB -0.094 29.267 29.700 -0.565 0.000 0.743 23 E HN 0.585 nan 8.360 nan 0.000 0.453 24 H N -1.653 117.474 119.070 0.095 0.000 2.652 24 H HA 0.205 4.726 4.556 -0.059 0.000 0.274 24 H C 1.118 176.485 175.328 0.065 0.000 1.021 24 H CA 0.736 56.840 56.048 0.093 0.000 1.187 24 H CB 1.328 31.178 29.762 0.147 0.000 1.505 24 H HN 0.302 nan 8.280 nan 0.000 0.530 25 G N 2.104 110.960 108.800 0.093 0.000 2.176 25 G HA2 -0.286 3.648 3.960 -0.043 0.000 0.252 25 G HA3 -0.286 3.648 3.960 -0.043 0.000 0.252 25 G C 0.199 175.127 174.900 0.046 0.000 1.024 25 G CA 0.561 45.694 45.100 0.055 0.000 0.755 25 G HN 0.352 nan 8.290 nan 0.000 0.507 26 T N 1.294 115.879 114.554 0.052 0.000 2.907 26 T HA 0.541 4.865 4.350 -0.043 0.000 0.298 26 T C 0.871 175.523 174.700 -0.081 0.000 1.017 26 T CA 0.567 62.647 62.100 -0.033 0.000 1.118 26 T CB 1.556 70.337 68.868 -0.145 0.000 0.948 26 T HN 0.974 nan 8.240 nan 0.000 0.531 27 T N 0.170 114.670 114.554 -0.089 0.000 2.945 27 T HA 0.348 4.671 4.350 -0.043 0.000 0.286 27 T C 1.102 175.732 174.700 -0.117 0.000 1.025 27 T CA -0.888 61.164 62.100 -0.080 0.000 1.039 27 T CB 1.693 70.534 68.868 -0.045 0.000 1.068 27 T HN 0.369 nan 8.240 nan 0.000 0.497 28 Q N 1.211 120.957 119.800 -0.090 0.000 2.226 28 Q HA 0.036 4.350 4.340 -0.043 0.000 0.204 28 Q C 2.239 178.202 176.000 -0.061 0.000 0.975 28 Q CA 2.123 57.876 55.803 -0.084 0.000 0.866 28 Q CB -0.999 27.710 28.738 -0.047 0.000 0.915 28 Q HN 0.920 nan 8.270 nan 0.000 0.440 29 A N 0.035 122.828 122.820 -0.045 0.000 1.933 29 A HA -0.246 4.048 4.320 -0.043 0.000 0.218 29 A C 1.992 179.561 177.584 -0.024 0.000 1.175 29 A CA 1.618 53.639 52.037 -0.027 0.000 0.628 29 A CB -0.517 18.472 19.000 -0.019 0.000 0.814 29 A HN 0.561 nan 8.150 nan 0.000 0.444 30 Q N -0.578 119.199 119.800 -0.038 0.000 2.124 30 Q HA -0.100 4.214 4.340 -0.043 0.000 0.202 30 Q C 2.009 177.995 176.000 -0.023 0.000 0.977 30 Q CA 1.520 57.308 55.803 -0.026 0.000 0.850 30 Q CB -0.307 28.409 28.738 -0.036 0.000 0.901 30 Q HN 0.761 nan 8.270 nan 0.000 0.429 31 I N 0.856 121.382 120.570 -0.073 0.000 2.252 31 I HA -0.246 3.898 4.170 -0.043 0.000 0.245 31 I C 1.543 177.659 176.117 -0.001 0.000 1.102 31 I CA 0.886 62.153 61.300 -0.055 0.000 1.385 31 I CB -0.269 37.649 38.000 -0.136 0.000 1.064 31 I HN 0.112 nan 8.210 nan 0.000 0.414 32 D N 1.001 121.397 120.400 -0.008 0.000 2.149 32 D HA -0.198 4.416 4.640 -0.043 0.000 0.198 32 D C 1.768 178.083 176.300 0.024 0.000 0.990 32 D CA 1.302 55.307 54.000 0.009 0.000 0.839 32 D CB -0.361 40.439 40.800 0.000 0.000 0.948 32 D HN 0.272 nan 8.370 nan 0.000 0.460 33 D N -0.221 120.193 120.400 0.024 0.000 2.117 33 D HA -0.092 4.522 4.640 -0.043 0.000 0.197 33 D C 2.281 178.615 176.300 0.057 0.000 0.987 33 D CA 0.352 54.373 54.000 0.035 0.000 0.829 33 D CB -0.123 40.697 40.800 0.032 0.000 0.961 33 D HN 0.059 nan 8.370 nan 0.000 0.460 34 V N 1.654 121.615 119.914 0.079 0.000 2.332 34 V HA -0.224 3.870 4.120 -0.043 0.000 0.248 34 V C 1.845 178.011 176.094 0.121 0.000 1.055 34 V CA 1.773 64.145 62.300 0.120 0.000 1.038 34 V CB -0.439 31.498 31.823 0.191 0.000 0.651 34 V HN 0.176 nan 8.190 nan 0.000 0.450 35 D N 0.229 120.688 120.400 0.099 0.000 2.218 35 D HA -0.141 4.473 4.640 -0.043 0.000 0.204 35 D C 1.844 178.184 176.300 0.066 0.000 0.976 35 D CA 1.004 55.055 54.000 0.085 0.000 0.853 35 D CB -0.137 40.694 40.800 0.053 0.000 0.939 35 D HN 0.478 nan 8.370 nan 0.000 0.481 36 K N 0.141 120.572 120.400 0.052 0.000 2.522 36 K HA 0.168 4.462 4.320 -0.043 0.000 0.194 36 K C 1.026 177.651 176.600 0.042 0.000 1.026 36 K CA 0.190 56.502 56.287 0.041 0.000 1.119 36 K CB 0.410 32.928 32.500 0.030 0.000 0.856 36 K HN 0.056 nan 8.250 nan 0.000 0.513 37 G N 1.917 110.748 108.800 0.051 0.000 2.225 37 G HA2 -0.308 3.625 3.960 -0.043 0.000 0.267 37 G HA3 -0.308 3.625 3.960 -0.043 0.000 0.267 37 G C -0.690 174.228 174.900 0.029 0.000 1.024 37 G CA 0.066 45.188 45.100 0.036 0.000 0.784 37 G HN 0.486 nan 8.290 nan 0.000 0.507 38 N N -0.138 118.586 118.700 0.041 0.000 2.546 38 N HA 0.564 5.278 4.740 -0.043 0.000 0.238 38 N C -0.822 174.726 175.510 0.063 0.000 0.984 38 N CA -0.659 52.417 53.050 0.043 0.000 0.935 38 N CB 1.475 39.984 38.487 0.037 0.000 1.122 38 N HN 0.177 nan 8.380 nan 0.000 0.510 39 L N 3.652 124.922 121.223 0.078 0.000 2.362 39 L HA 0.620 4.934 4.340 -0.043 0.000 0.275 39 L C -0.715 176.290 176.870 0.224 0.000 0.998 39 L CA -1.110 53.814 54.840 0.140 0.000 0.820 39 L CB 1.540 43.663 42.059 0.107 0.000 1.270 39 L HN 0.266 nan 8.230 nan 0.000 0.415 40 V N 1.742 121.774 119.914 0.196 0.000 2.960 40 V HA 0.635 4.729 4.120 -0.043 0.000 0.315 40 V C -0.152 175.887 176.094 -0.092 0.000 1.087 40 V CA -0.900 61.462 62.300 0.103 0.000 0.982 40 V CB 1.853 33.691 31.823 0.024 0.000 1.039 40 V HN 0.809 nan 8.190 nan 0.000 0.437 41 N N 2.518 120.933 118.700 -0.476 0.000 3.178 41 N HA 0.146 4.860 4.740 -0.043 0.000 0.300 41 N C -0.395 174.929 175.510 -0.311 0.000 1.242 41 N CA 0.140 52.719 53.050 -0.785 0.000 1.192 41 N CB -0.393 37.501 38.487 -0.989 0.000 1.463 41 N HN 0.760 nan 8.380 nan 0.000 0.539 42 E N 1.349 121.455 120.200 -0.156 0.000 2.145 42 E HA 0.232 4.556 4.350 -0.043 0.000 0.270 42 E C -1.726 174.857 176.600 -0.028 0.000 0.906 42 E CA -2.048 54.311 56.400 -0.068 0.000 0.761 42 E CB 1.730 31.416 29.700 -0.025 0.000 1.116 42 E HN 0.263 nan 8.360 nan 0.000 0.408 43 P HA -0.228 nan 4.420 nan 0.000 0.217 43 P C 1.377 178.713 177.300 0.060 0.000 1.151 43 P CA 1.572 64.680 63.100 0.014 0.000 0.849 43 P CB 0.224 31.939 31.700 0.025 0.000 0.787 44 S N -1.584 114.160 115.700 0.074 0.000 2.419 44 S HA -0.180 4.264 4.470 -0.043 0.000 0.235 44 S C 1.851 176.525 174.600 0.124 0.000 1.019 44 S CA 1.303 59.572 58.200 0.114 0.000 0.982 44 S CB -1.198 62.047 63.200 0.075 0.000 0.789 44 S HN 0.071 nan 8.310 nan 0.000 0.490 45 I N 2.310 122.939 120.570 0.099 0.000 3.039 45 I HA 0.033 4.177 4.170 -0.043 0.000 0.270 45 I C 2.432 178.665 176.117 0.194 0.000 1.150 45 I CA 1.372 62.756 61.300 0.140 0.000 1.448 45 I CB -0.592 37.470 38.000 0.102 0.000 1.197 45 I HN 0.465 nan 8.210 nan 0.000 0.450 46 T N -1.758 112.877 114.554 0.135 0.000 2.777 46 T HA -0.185 4.139 4.350 -0.043 0.000 0.266 46 T C 2.022 176.784 174.700 0.103 0.000 1.040 46 T CA 1.711 63.901 62.100 0.150 0.000 1.141 46 T CB -1.533 67.398 68.868 0.106 0.000 0.868 46 T HN 0.384 nan 8.240 nan 0.000 0.444 47 c N 0.232 118.829 118.600 -0.004 0.000 2.464 47 c HA 0.180 4.724 4.570 -0.043 0.000 0.278 47 c C 2.328 176.209 174.090 -0.349 0.000 1.375 47 c CA -0.131 56.070 56.329 -0.213 0.000 1.761 47 c CB -1.721 40.544 42.510 -0.409 0.000 1.944 47 c HN 0.655 nan 8.230 nan 0.000 0.509 48 Y N 1.698 121.877 120.300 -0.203 0.000 2.145 48 Y HA -0.210 4.314 4.550 -0.044 0.000 0.286 48 Y C 2.398 178.299 175.900 0.002 0.000 1.145 48 Y CA 1.758 59.833 58.100 -0.040 0.000 1.148 48 Y CB -0.482 38.007 38.460 0.048 0.000 0.981 48 Y HN 0.231 nan 8.280 nan 0.000 0.507 49 M N -1.480 118.143 119.600 0.040 0.000 2.086 49 M HA -0.232 4.222 4.480 -0.043 0.000 0.261 49 M C 2.121 178.397 176.300 -0.041 0.000 1.067 49 M CA 2.105 57.407 55.300 0.004 0.000 1.116 49 M CB -0.825 31.938 32.600 0.272 0.000 1.348 49 M HN 0.436 nan 8.290 nan 0.000 0.407 50 Y N 0.415 120.688 120.300 -0.045 0.000 2.114 50 Y HA -0.358 4.208 4.550 0.027 0.000 0.282 50 Y C 2.736 178.580 175.900 -0.092 0.000 1.165 50 Y CA 1.938 60.013 58.100 -0.043 0.000 1.148 50 Y CB -0.753 37.686 38.460 -0.035 0.000 0.972 50 Y HN 0.369 nan 8.280 nan 0.000 0.504 51 c N -0.221 118.262 118.600 -0.194 0.000 2.413 51 c HA -0.193 4.351 4.570 -0.043 0.000 0.276 51 c C 2.720 176.636 174.090 -0.290 0.000 1.236 51 c CA 1.461 57.669 56.329 -0.202 0.000 1.735 51 c CB -1.683 40.809 42.510 -0.030 0.000 2.031 51 c HN 0.715 nan 8.230 nan 0.000 0.474 52 L N 0.499 121.489 121.223 -0.388 0.000 2.056 52 L HA 0.011 4.325 4.340 -0.043 0.000 0.207 52 L C 2.378 179.168 176.870 -0.134 0.000 1.078 52 L CA 1.782 56.447 54.840 -0.291 0.000 0.749 52 L CB -0.695 41.072 42.059 -0.485 0.000 0.901 52 L HN 0.372 nan 8.230 nan 0.000 0.433 53 L N -0.724 120.370 121.223 -0.215 0.000 2.046 53 L HA -0.202 4.112 4.340 -0.043 0.000 0.208 53 L C 2.644 179.415 176.870 -0.165 0.000 1.077 53 L CA 1.472 56.225 54.840 -0.145 0.000 0.747 53 L CB -0.751 41.221 42.059 -0.144 0.000 0.896 53 L HN 0.365 nan 8.230 nan 0.000 0.432 54 E N 0.767 120.740 120.200 -0.379 0.000 2.110 54 E HA -0.236 4.088 4.350 -0.043 0.000 0.193 54 E C 2.138 178.613 176.600 -0.208 0.000 0.988 54 E CA 1.456 57.641 56.400 -0.357 0.000 0.804 54 E CB 0.047 29.399 29.700 -0.580 0.000 0.745 54 E HN 0.425 nan 8.360 nan 0.000 0.458 55 A N -0.263 122.436 122.820 -0.201 0.000 1.978 55 A HA -0.137 4.157 4.320 -0.043 0.000 0.220 55 A C 1.530 178.815 177.584 -0.499 0.000 1.170 55 A CA 1.081 52.938 52.037 -0.300 0.000 0.636 55 A CB -0.544 18.296 19.000 -0.267 0.000 0.810 55 A HN 0.253 nan 8.150 nan 0.000 0.448 56 F N -0.436 119.455 119.950 -0.098 0.000 2.708 56 F HA 0.258 4.758 4.527 -0.045 0.000 0.300 56 F C 1.115 176.884 175.800 -0.052 0.000 1.118 56 F CA 0.401 58.367 58.000 -0.058 0.000 1.307 56 F CB 0.106 39.086 39.000 -0.033 0.000 0.986 56 F HN 0.108 nan 8.300 nan 0.000 0.522 57 S N -0.013 115.691 115.700 0.006 0.000 3.476 57 S HA -0.233 4.211 4.470 -0.043 0.000 0.309 57 S C 1.270 175.883 174.600 0.022 0.000 1.222 57 S CA 0.641 58.840 58.200 -0.002 0.000 0.922 57 S CB -1.874 61.327 63.200 0.001 0.000 1.023 57 S HN 0.444 nan 8.310 nan 0.000 0.591 58 L N -0.020 121.221 121.223 0.030 0.000 2.418 58 L HA 0.149 4.463 4.340 -0.043 0.000 0.218 58 L C 0.939 177.826 176.870 0.029 0.000 1.125 58 L CA 0.888 55.749 54.840 0.035 0.000 0.835 58 L CB 0.098 42.182 42.059 0.042 0.000 0.953 58 L HN 0.500 nan 8.230 nan 0.000 0.454 59 V N -4.565 115.347 119.914 -0.003 0.000 3.114 59 V HA 0.588 4.682 4.120 -0.043 0.000 0.308 59 V C -1.197 174.920 176.094 0.039 0.000 1.168 59 V CA -1.156 61.167 62.300 0.038 0.000 1.015 59 V CB 1.971 33.834 31.823 0.068 0.000 1.050 59 V HN 0.072 nan 8.190 nan 0.000 0.433 60 D N 0.768 121.232 120.400 0.106 0.000 2.564 60 D HA 0.264 4.878 4.640 -0.043 0.000 0.273 60 D C 0.894 177.314 176.300 0.200 0.000 1.192 60 D CA 0.215 54.281 54.000 0.110 0.000 1.080 60 D CB 0.392 41.239 40.800 0.077 0.000 1.160 60 D HN 0.691 nan 8.370 nan 0.000 0.607 61 D N -0.977 119.511 120.400 0.147 0.000 2.311 61 D HA -0.230 4.384 4.640 -0.043 0.000 0.212 61 D C 0.301 176.661 176.300 0.101 0.000 0.972 61 D CA 1.123 55.212 54.000 0.149 0.000 0.887 61 D CB -0.184 40.665 40.800 0.082 0.000 0.915 61 D HN 0.643 nan 8.370 nan 0.000 0.497 62 E N -0.677 119.578 120.200 0.092 0.000 2.789 62 E HA 0.445 4.769 4.350 -0.043 0.000 0.208 62 E C 0.123 176.765 176.600 0.071 0.000 0.988 62 E CA 0.111 56.533 56.400 0.037 0.000 1.092 62 E CB 0.710 30.425 29.700 0.024 0.000 1.066 62 E HN 0.314 nan 8.360 nan 0.000 0.465 63 A N 1.219 124.157 122.820 0.197 0.000 2.872 63 A HA -0.258 4.036 4.320 -0.043 0.000 0.273 63 A C -0.365 177.315 177.584 0.161 0.000 1.442 63 A CA 0.761 52.958 52.037 0.268 0.000 0.801 63 A CB -2.481 16.625 19.000 0.176 0.000 1.031 63 A HN 0.474 nan 8.150 nan 0.000 0.582 64 N N -0.705 118.069 118.700 0.123 0.000 2.497 64 N HA 0.435 5.149 4.740 -0.043 0.000 0.271 64 N C -0.099 175.468 175.510 0.096 0.000 1.142 64 N CA -0.066 53.039 53.050 0.091 0.000 0.965 64 N CB 1.310 39.837 38.487 0.066 0.000 1.077 64 N HN 0.214 nan 8.380 nan 0.000 0.462 65 V N 1.628 121.595 119.914 0.089 0.000 2.546 65 V HA 0.039 4.133 4.120 -0.043 0.000 0.284 65 V C 0.209 176.340 176.094 0.061 0.000 1.050 65 V CA -0.359 61.993 62.300 0.086 0.000 0.981 65 V CB 1.242 33.126 31.823 0.102 0.000 0.990 65 V HN 0.679 nan 8.190 nan 0.000 0.474 66 D N 3.755 124.186 120.400 0.052 0.000 2.393 66 D HA 0.128 4.741 4.640 -0.043 0.000 0.232 66 D C 1.038 177.358 176.300 0.034 0.000 1.192 66 D CA -0.028 53.994 54.000 0.037 0.000 0.882 66 D CB 1.082 41.900 40.800 0.031 0.000 1.038 66 D HN 0.650 nan 8.370 nan 0.000 0.499 67 E N 1.999 122.217 120.200 0.031 0.000 2.150 67 E HA -0.139 4.185 4.350 -0.043 0.000 0.193 67 E C 0.826 177.433 176.600 0.011 0.000 0.985 67 E CA 0.720 57.136 56.400 0.026 0.000 0.814 67 E CB 0.404 30.118 29.700 0.024 0.000 0.752 67 E HN 0.491 nan 8.360 nan 0.000 0.466 68 D N 0.632 121.036 120.400 0.007 0.000 2.149 68 D HA -0.081 4.533 4.640 -0.043 0.000 0.201 68 D C 1.985 178.279 176.300 -0.009 0.000 0.972 68 D CA 0.761 54.758 54.000 -0.004 0.000 0.835 68 D CB -0.018 40.781 40.800 -0.003 0.000 0.966 68 D HN 0.191 nan 8.370 nan 0.000 0.476 69 I N 0.506 121.076 120.570 0.001 0.000 2.252 69 I HA -0.254 3.890 4.170 -0.043 0.000 0.245 69 I C 2.376 178.485 176.117 -0.013 0.000 1.102 69 I CA 0.636 61.936 61.300 -0.000 0.000 1.385 69 I CB -0.120 37.890 38.000 0.018 0.000 1.064 69 I HN -0.042 nan 8.210 nan 0.000 0.414 70 M N 1.010 120.611 119.600 0.001 0.000 2.065 70 M HA -0.221 4.233 4.480 -0.043 0.000 0.259 70 M C 2.083 178.359 176.300 -0.040 0.000 1.069 70 M CA 2.050 57.348 55.300 -0.003 0.000 1.110 70 M CB -0.496 32.126 32.600 0.036 0.000 1.328 70 M HN 0.097 nan 8.290 nan 0.000 0.405 71 L N -0.819 120.382 121.223 -0.036 0.000 2.056 71 L HA -0.050 4.264 4.340 -0.043 0.000 0.207 71 L C 2.454 179.268 176.870 -0.093 0.000 1.078 71 L CA 1.220 56.022 54.840 -0.064 0.000 0.749 71 L CB -1.359 40.673 42.059 -0.045 0.000 0.901 71 L HN 0.559 nan 8.230 nan 0.000 0.433 72 G N -0.396 108.360 108.800 -0.072 0.000 2.501 72 G HA2 -0.219 3.715 3.960 -0.043 0.000 0.220 72 G HA3 -0.219 3.715 3.960 -0.043 0.000 0.220 72 G C 1.412 176.245 174.900 -0.112 0.000 1.114 72 G CA 0.434 45.487 45.100 -0.079 0.000 0.757 72 G HN 0.154 nan 8.290 nan 0.000 0.559 73 L N -0.301 120.837 121.223 -0.142 0.000 2.375 73 L HA 0.422 4.736 4.340 -0.043 0.000 0.215 73 L C 1.356 178.045 176.870 -0.302 0.000 1.108 73 L CA 0.271 54.985 54.840 -0.209 0.000 0.830 73 L CB -0.244 41.673 42.059 -0.235 0.000 0.959 73 L HN 0.096 nan 8.230 nan 0.000 0.457 74 L N -0.234 120.797 121.223 -0.320 0.000 2.399 74 L HA 0.327 4.640 4.340 -0.043 0.000 0.265 74 L C -1.957 174.614 176.870 -0.498 0.000 1.089 74 L CA -2.047 52.474 54.840 -0.532 0.000 0.802 74 L CB 0.136 41.939 42.059 -0.427 0.000 1.180 74 L HN -0.152 nan 8.230 nan 0.000 0.454 75 P HA 0.004 nan 4.420 nan 0.000 0.267 75 P C -0.273 176.845 177.300 -0.304 0.000 1.200 75 P CA -0.131 62.703 63.100 -0.442 0.000 0.772 75 P CB 0.492 31.878 31.700 -0.524 0.000 0.855 76 D N 1.447 121.729 120.400 -0.197 0.000 2.172 76 D HA -0.220 4.394 4.640 -0.043 0.000 0.196 76 D C 1.683 177.897 176.300 -0.144 0.000 0.999 76 D CA 1.588 55.502 54.000 -0.144 0.000 0.856 76 D CB -0.313 40.428 40.800 -0.099 0.000 0.934 76 D HN 0.637 nan 8.370 nan 0.000 0.453 77 Q N -0.051 119.655 119.800 -0.157 0.000 2.472 77 Q HA 0.012 4.326 4.340 -0.043 0.000 0.208 77 Q C 1.602 177.515 176.000 -0.145 0.000 0.958 77 Q CA 0.479 56.206 55.803 -0.127 0.000 0.932 77 Q CB -0.020 28.658 28.738 -0.099 0.000 1.007 77 Q HN 0.300 nan 8.270 nan 0.000 0.508 78 L N 0.144 121.239 121.223 -0.214 0.000 2.640 78 L HA 0.077 4.391 4.340 -0.043 0.000 0.230 78 L C 1.887 178.669 176.870 -0.146 0.000 1.123 78 L CA -0.238 54.484 54.840 -0.197 0.000 0.900 78 L CB 0.100 41.971 42.059 -0.313 0.000 1.146 78 L HN 0.138 nan 8.230 nan 0.000 0.484 79 Q N 0.661 120.377 119.800 -0.139 0.000 2.030 79 Q HA -0.283 4.031 4.340 -0.043 0.000 0.204 79 Q C 1.859 177.820 176.000 -0.065 0.000 0.986 79 Q CA 1.823 57.564 55.803 -0.103 0.000 0.843 79 Q CB -0.167 28.515 28.738 -0.094 0.000 0.904 79 Q HN 0.546 nan 8.270 nan 0.000 0.420 80 E N 0.647 120.813 120.200 -0.057 0.000 2.038 80 E HA -0.221 4.103 4.350 -0.043 0.000 0.195 80 E C 2.157 178.741 176.600 -0.028 0.000 1.000 80 E CA 1.278 57.656 56.400 -0.037 0.000 0.803 80 E CB -0.013 29.667 29.700 -0.034 0.000 0.750 80 E HN 0.191 nan 8.360 nan 0.000 0.448 81 R N -0.294 120.188 120.500 -0.030 0.000 2.092 81 R HA -0.088 4.226 4.340 -0.043 0.000 0.231 81 R C 2.171 178.468 176.300 -0.005 0.000 1.119 81 R CA 1.236 57.327 56.100 -0.015 0.000 0.970 81 R CB -0.236 30.055 30.300 -0.014 0.000 0.864 81 R HN 0.235 nan 8.270 nan 0.000 0.440 82 A N 0.290 123.100 122.820 -0.017 0.000 1.898 82 A HA -0.210 4.084 4.320 -0.043 0.000 0.216 82 A C 2.045 179.635 177.584 0.009 0.000 1.181 82 A CA 1.382 53.420 52.037 0.002 0.000 0.620 82 A CB -0.515 18.471 19.000 -0.024 0.000 0.819 82 A HN 0.476 nan 8.150 nan 0.000 0.442 83 Q N -0.636 119.160 119.800 -0.006 0.000 2.084 83 Q HA -0.160 4.154 4.340 -0.043 0.000 0.202 83 Q C 2.395 178.398 176.000 0.004 0.000 0.978 83 Q CA 1.741 57.543 55.803 -0.002 0.000 0.844 83 Q CB -0.180 28.551 28.738 -0.012 0.000 0.898 83 Q HN 0.679 nan 8.270 nan 0.000 0.426 84 S N -0.916 114.785 115.700 0.002 0.000 2.356 84 S HA -0.130 4.314 4.470 -0.043 0.000 0.223 84 S C 1.892 176.498 174.600 0.009 0.000 1.032 84 S CA 1.315 59.517 58.200 0.004 0.000 1.005 84 S CB -0.238 62.963 63.200 0.001 0.000 0.867 84 S HN 0.303 nan 8.310 nan 0.000 0.449 85 V N 2.000 121.924 119.914 0.017 0.000 2.343 85 V HA -0.205 3.888 4.120 -0.043 0.000 0.247 85 V C 2.482 178.591 176.094 0.025 0.000 1.051 85 V CA 2.282 64.596 62.300 0.024 0.000 1.036 85 V CB -0.681 31.169 31.823 0.045 0.000 0.654 85 V HN 0.523 nan 8.190 nan 0.000 0.451 86 M N 0.266 119.886 119.600 0.033 0.000 2.175 86 M HA -0.052 4.402 4.480 -0.043 0.000 0.264 86 M C 2.287 178.600 176.300 0.022 0.000 1.063 86 M CA 1.936 57.258 55.300 0.037 0.000 1.119 86 M CB -0.868 31.756 32.600 0.040 0.000 1.377 86 M HN 0.464 nan 8.290 nan 0.000 0.415 87 G N 0.597 109.405 108.800 0.014 0.000 2.469 87 G HA2 -0.270 3.664 3.960 -0.043 0.000 0.219 87 G HA3 -0.270 3.664 3.960 -0.043 0.000 0.219 87 G C 1.579 176.482 174.900 0.005 0.000 1.150 87 G CA 1.294 46.399 45.100 0.009 0.000 0.763 87 G HN 0.450 nan 8.290 nan 0.000 0.561 88 K N -0.635 119.767 120.400 0.003 0.000 2.076 88 K HA 0.010 4.304 4.320 -0.043 0.000 0.204 88 K C 2.037 178.632 176.600 -0.008 0.000 1.051 88 K CA 1.252 57.536 56.287 -0.004 0.000 0.949 88 K CB -0.170 32.325 32.500 -0.009 0.000 0.726 88 K HN 0.317 nan 8.250 nan 0.000 0.443 89 c N 0.811 119.408 118.600 -0.005 0.000 2.780 89 c HA 0.388 4.932 4.570 -0.043 0.000 0.267 89 c C 0.532 174.621 174.090 -0.000 0.000 1.266 89 c CA -0.682 55.637 56.329 -0.016 0.000 1.709 89 c CB -0.514 41.979 42.510 -0.028 0.000 1.975 89 c HN 0.300 nan 8.230 nan 0.000 0.582 90 L N 1.851 123.083 121.223 0.014 0.000 2.330 90 L HA 0.491 4.805 4.340 -0.043 0.000 0.271 90 L C -2.021 174.859 176.870 0.017 0.000 1.013 90 L CA -1.525 53.329 54.840 0.023 0.000 0.816 90 L CB 0.752 42.833 42.059 0.037 0.000 1.287 90 L HN -0.063 nan 8.230 nan 0.000 0.435 91 P HA 0.118 nan 4.420 nan 0.000 0.272 91 P C -0.458 176.856 177.300 0.025 0.000 1.240 91 P CA -0.381 62.735 63.100 0.026 0.000 0.791 91 P CB 0.402 32.116 31.700 0.024 0.000 0.978 92 T N -1.536 113.040 114.554 0.036 0.000 2.856 92 T HA 0.445 4.769 4.350 -0.043 0.000 0.306 92 T C 0.266 174.982 174.700 0.026 0.000 1.062 92 T CA -0.386 61.736 62.100 0.036 0.000 1.083 92 T CB -0.047 68.858 68.868 0.062 0.000 0.984 92 T HN 0.673 nan 8.240 nan 0.000 0.542 93 S N -0.388 115.324 115.700 0.021 0.000 2.547 93 S HA 0.853 5.297 4.470 -0.043 0.000 0.270 93 S C -0.296 174.318 174.600 0.022 0.000 1.150 93 S CA -0.332 57.878 58.200 0.017 0.000 0.850 93 S CB 1.493 64.699 63.200 0.010 0.000 1.118 93 S HN 2.089 nan 8.310 nan 0.000 0.461 94 G N 0.618 109.430 108.800 0.020 0.000 2.359 94 G HA2 0.377 4.311 3.960 -0.043 0.000 0.293 94 G HA3 0.377 4.311 3.960 -0.043 0.000 0.293 94 G C 0.205 175.110 174.900 0.010 0.000 1.300 94 G CA 0.114 45.229 45.100 0.025 0.000 0.888 94 G HN 1.757 nan 8.290 nan 0.000 0.541 95 S N -1.061 114.642 115.700 0.005 0.000 2.501 95 S HA 0.423 4.867 4.470 -0.043 0.000 0.220 95 S C 0.494 175.081 174.600 -0.023 0.000 0.997 95 S CA 1.552 59.748 58.200 -0.008 0.000 0.919 95 S CB -0.206 62.988 63.200 -0.010 0.000 0.778 95 S HN 1.538 nan 8.310 nan 0.000 0.523 96 D N -1.277 119.103 120.400 -0.033 0.000 2.764 96 D HA 0.267 4.880 4.640 -0.043 0.000 0.293 96 D C -0.133 176.106 176.300 -0.102 0.000 1.287 96 D CA -0.827 53.132 54.000 -0.068 0.000 0.768 96 D CB -0.261 40.497 40.800 -0.070 0.000 1.288 96 D HN -0.222 nan 8.370 nan 0.000 0.426 97 N N -0.352 118.223 118.700 -0.209 0.000 2.094 97 N HA -0.135 4.579 4.740 -0.043 0.000 0.191 97 N C 1.455 176.825 175.510 -0.234 0.000 1.023 97 N CA 1.658 54.481 53.050 -0.378 0.000 0.857 97 N CB -0.658 37.264 38.487 -0.943 0.000 1.013 97 N HN 0.550 nan 8.380 nan 0.000 0.426 98 c N 0.184 118.683 118.600 -0.169 0.000 2.446 98 c HA -0.006 4.538 4.570 -0.043 0.000 0.277 98 c C 2.542 176.662 174.090 0.050 0.000 1.275 98 c CA 0.272 56.582 56.329 -0.031 0.000 1.727 98 c CB -1.426 41.057 42.510 -0.045 0.000 2.010 98 c HN 0.533 nan 8.230 nan 0.000 0.486 99 N N 0.754 119.468 118.700 0.023 0.000 2.244 99 N HA -0.101 4.613 4.740 -0.043 0.000 0.183 99 N C 1.649 177.233 175.510 0.123 0.000 1.016 99 N CA 1.216 54.315 53.050 0.082 0.000 0.866 99 N CB -0.154 38.351 38.487 0.030 0.000 0.980 99 N HN 0.454 nan 8.380 nan 0.000 0.430 100 K N -0.206 120.234 120.400 0.067 0.000 2.057 100 K HA -0.054 4.240 4.320 -0.043 0.000 0.207 100 K C 1.502 178.160 176.600 0.096 0.000 1.049 100 K CA 0.952 57.279 56.287 0.068 0.000 0.931 100 K CB 0.001 32.531 32.500 0.049 0.000 0.714 100 K HN 0.211 nan 8.250 nan 0.000 0.440 101 I N 0.149 120.808 120.570 0.149 0.000 2.353 101 I HA -0.221 3.923 4.170 -0.043 0.000 0.248 101 I C 2.188 178.378 176.117 0.122 0.000 1.119 101 I CA 1.134 62.550 61.300 0.193 0.000 1.417 101 I CB -1.131 37.053 38.000 0.307 0.000 1.078 101 I HN 0.149 nan 8.210 nan 0.000 0.421 102 Y N 2.680 122.995 120.300 0.025 0.000 2.069 102 Y HA -0.327 4.195 4.550 -0.046 0.000 0.278 102 Y C 2.284 178.129 175.900 -0.092 0.000 1.175 102 Y CA 2.324 60.409 58.100 -0.026 0.000 1.134 102 Y CB -0.836 37.617 38.460 -0.012 0.000 0.965 102 Y HN 0.285 nan 8.280 nan 0.000 0.498 103 N N -0.378 118.237 118.700 -0.142 0.000 2.244 103 N HA -0.166 4.548 4.740 -0.043 0.000 0.183 103 N C 1.660 176.993 175.510 -0.295 0.000 1.016 103 N CA 0.973 53.869 53.050 -0.257 0.000 0.866 103 N CB -0.271 38.184 38.487 -0.053 0.000 0.980 103 N HN 0.334 nan 8.380 nan 0.000 0.430 104 L N 1.160 122.243 121.223 -0.234 0.000 2.027 104 L HA 0.040 4.354 4.340 -0.043 0.000 0.206 104 L C 2.141 178.638 176.870 -0.622 0.000 1.074 104 L CA 1.327 56.000 54.840 -0.280 0.000 0.745 104 L CB -0.830 41.162 42.059 -0.112 0.000 0.898 104 L HN 0.081 nan 8.230 nan 0.000 0.433 105 A N -0.359 121.931 122.820 -0.885 0.000 1.883 105 A HA -0.205 4.089 4.320 -0.043 0.000 0.217 105 A C 2.260 179.332 177.584 -0.854 0.000 1.186 105 A CA 1.853 53.035 52.037 -1.426 0.000 0.624 105 A CB -0.539 17.911 19.000 -0.917 0.000 0.822 105 A HN 0.427 nan 8.150 nan 0.000 0.444 106 K N -0.570 119.443 120.400 -0.644 0.000 2.026 106 K HA -0.160 4.133 4.320 -0.043 0.000 0.208 106 K C 2.184 178.579 176.600 -0.341 0.000 1.048 106 K CA 1.333 57.332 56.287 -0.480 0.000 0.929 106 K CB -1.323 30.845 32.500 -0.554 0.000 0.713 106 K HN 0.587 nan 8.250 nan 0.000 0.439 107 c N 1.129 119.536 118.600 -0.321 0.000 2.413 107 c HA -0.091 4.453 4.570 -0.043 0.000 0.276 107 c C 2.775 176.760 174.090 -0.175 0.000 1.248 107 c CA 0.697 56.902 56.329 -0.206 0.000 1.742 107 c CB -0.730 41.679 42.510 -0.169 0.000 2.017 107 c HN 0.224 nan 8.230 nan 0.000 0.481 108 V N 0.244 120.012 119.914 -0.243 0.000 2.379 108 V HA -0.215 3.879 4.120 -0.043 0.000 0.245 108 V C 2.540 178.590 176.094 -0.073 0.000 1.044 108 V CA 2.086 64.315 62.300 -0.117 0.000 1.036 108 V CB -0.841 30.942 31.823 -0.068 0.000 0.664 108 V HN 0.595 nan 8.190 nan 0.000 0.453 109 Q N -0.314 119.388 119.800 -0.163 0.000 2.119 109 Q HA -0.219 4.095 4.340 -0.043 0.000 0.201 109 Q C 2.197 178.169 176.000 -0.047 0.000 0.972 109 Q CA 1.528 57.289 55.803 -0.071 0.000 0.847 109 Q CB -0.101 28.570 28.738 -0.112 0.000 0.903 109 Q HN 0.698 nan 8.270 nan 0.000 0.433 110 E N -0.423 119.728 120.200 -0.082 0.000 2.347 110 E HA -0.076 4.248 4.350 -0.043 0.000 0.196 110 E C 1.572 178.154 176.600 -0.030 0.000 1.008 110 E CA 0.885 57.252 56.400 -0.055 0.000 0.852 110 E CB 0.298 29.954 29.700 -0.073 0.000 0.783 110 E HN 0.140 nan 8.360 nan 0.000 0.505 111 S N -0.460 115.225 115.700 -0.025 0.000 2.545 111 S HA 0.328 4.772 4.470 -0.043 0.000 0.232 111 S C 0.483 175.093 174.600 0.017 0.000 1.070 111 S CA 0.158 58.354 58.200 -0.006 0.000 0.923 111 S CB 1.290 64.482 63.200 -0.012 0.000 0.806 111 S HN 0.198 nan 8.310 nan 0.000 0.506 112 A N 1.512 124.354 122.820 0.036 0.000 2.599 112 A HA 0.569 4.863 4.320 -0.043 0.000 0.300 112 A C -2.712 174.941 177.584 0.114 0.000 1.151 112 A CA -0.805 51.272 52.037 0.067 0.000 0.883 112 A CB 0.436 19.475 19.000 0.064 0.000 1.480 112 A HN -0.003 nan 8.150 nan 0.000 0.401 113 P HA -0.162 nan 4.420 nan 0.000 0.216 113 P C 0.782 178.228 177.300 0.243 0.000 1.150 113 P CA 1.456 64.653 63.100 0.163 0.000 0.843 113 P CB 0.319 32.092 31.700 0.122 0.000 0.787 114 D N -1.370 119.168 120.400 0.230 0.000 2.309 114 D HA -0.082 4.532 4.640 -0.043 0.000 0.212 114 D C 1.788 178.346 176.300 0.430 0.000 0.968 114 D CA 0.609 54.808 54.000 0.333 0.000 0.882 114 D CB -0.406 40.577 40.800 0.305 0.000 0.918 114 D HN 0.010 nan 8.370 nan 0.000 0.503 115 V N -0.016 120.087 119.914 0.315 0.000 2.591 115 V HA -0.112 3.982 4.120 -0.043 0.000 0.249 115 V C 1.024 177.367 176.094 0.414 0.000 1.053 115 V CA 0.334 62.813 62.300 0.298 0.000 1.068 115 V CB -0.217 31.731 31.823 0.208 0.000 0.689 115 V HN 0.364 nan 8.190 nan 0.000 0.462 116 W N 0.894 122.311 121.300 0.196 0.000 2.529 116 W HA 0.209 4.838 4.660 -0.051 0.000 0.319 116 W C -0.818 175.841 176.519 0.234 0.000 1.362 116 W CA -0.586 56.862 57.345 0.172 0.000 1.348 116 W CB 0.466 29.982 29.460 0.094 0.000 1.403 116 W HN 0.198 nan 8.180 nan 0.000 0.519 117 F N 7.663 127.197 119.950 -0.694 0.000 2.313 117 F HA 0.434 4.935 4.527 -0.043 0.000 0.369 117 F C -1.036 174.278 175.800 -0.811 0.000 1.109 117 F CA -0.444 57.214 58.000 -0.571 0.000 1.132 117 F CB 0.499 39.312 39.000 -0.310 0.000 1.291 117 F HN -0.086 nan 8.300 nan 0.000 0.496 118 V N 8.119 127.473 119.914 -0.934 0.000 2.577 118 V HA 0.347 4.440 4.120 -0.043 0.000 0.294 118 V C -0.153 175.615 176.094 -0.543 0.000 1.052 118 V CA -0.624 61.259 62.300 -0.694 0.000 0.891 118 V CB 1.542 33.194 31.823 -0.285 0.000 1.017 118 V HN 0.673 nan 8.190 nan 0.000 0.436 119 I N 0.000 120.199 120.570 -0.619 0.000 2.984 119 I HA 0.000 4.144 4.170 -0.043 0.000 0.288 119 I CA 0.000 61.035 61.300 -0.442 0.000 1.566 119 I CB 0.000 37.544 38.000 -0.760 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494