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 3cz1_1_B DATA FIRST_RESID 5 DATA SEQUENCE VPPEVFDLVA EDKARcMSEH GTTQAQIDDV DKGNLVNEPS ITcYMYcLLE DATA SEQUENCE AFSLVDDEAN VDEDIMLGLL PDQLQERAQS VMGKcLPTSG SDNcNKIYNL DATA SEQUENCE AKcVQESAPD VWFVI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.098 176.094 0.007 0.000 1.182 5 V CA 0.000 62.303 62.300 0.005 0.000 1.235 5 V CB 0.000 31.826 31.823 0.006 0.000 1.184 6 P HA 0.395 nan 4.420 nan 0.000 0.269 6 P C -2.537 174.769 177.300 0.010 0.000 1.215 6 P CA -0.733 62.370 63.100 0.006 0.000 0.780 6 P CB -0.124 31.576 31.700 -0.000 0.000 0.898 7 P HA 0.101 nan 4.420 nan 0.000 0.272 7 P C -0.188 177.122 177.300 0.016 0.000 1.223 7 P CA -0.158 62.964 63.100 0.037 0.000 0.784 7 P CB 0.760 32.493 31.700 0.055 0.000 0.923 8 E N 0.861 121.074 120.200 0.022 0.000 2.360 8 E HA 0.210 4.556 4.350 -0.005 0.000 0.269 8 E C -0.937 175.598 176.600 -0.108 0.000 1.022 8 E CA -0.535 55.808 56.400 -0.094 0.000 0.887 8 E CB 0.510 30.121 29.700 -0.147 0.000 0.990 8 E HN 0.114 nan 8.360 nan 0.000 0.426 9 V N 5.919 125.702 119.914 -0.218 0.000 2.370 9 V HA 0.299 4.416 4.120 -0.005 0.000 0.283 9 V C -0.658 175.285 176.094 -0.253 0.000 1.023 9 V CA -0.493 61.745 62.300 -0.103 0.000 0.857 9 V CB 0.600 32.395 31.823 -0.047 0.000 0.985 9 V HN 0.543 nan 8.190 nan 0.000 0.443 10 F N 2.670 122.623 119.950 0.006 0.000 2.411 10 F HA 0.378 4.903 4.527 -0.004 0.000 0.352 10 F C 0.410 176.217 175.800 0.011 0.000 1.123 10 F CA -0.644 57.360 58.000 0.007 0.000 1.044 10 F CB 1.350 40.350 39.000 0.001 0.000 1.135 10 F HN 0.427 nan 8.300 nan 0.000 0.461 11 D N 4.722 125.207 120.400 0.142 0.000 2.365 11 D HA 0.132 4.768 4.640 -0.005 0.000 0.237 11 D C 0.986 177.359 176.300 0.123 0.000 1.190 11 D CA 0.201 54.265 54.000 0.106 0.000 0.867 11 D CB 0.828 41.670 40.800 0.070 0.000 1.050 11 D HN 0.564 nan 8.370 nan 0.000 0.491 12 L N 3.347 124.635 121.223 0.108 0.000 2.046 12 L HA -0.174 4.162 4.340 -0.005 0.000 0.208 12 L C 2.341 179.270 176.870 0.099 0.000 1.077 12 L CA 0.677 55.562 54.840 0.075 0.000 0.747 12 L CB -0.155 41.919 42.059 0.024 0.000 0.896 12 L HN 0.345 nan 8.230 nan 0.000 0.432 13 V N -0.032 119.972 119.914 0.149 0.000 2.307 13 V HA -0.277 3.840 4.120 -0.005 0.000 0.245 13 V C 2.749 178.942 176.094 0.166 0.000 1.045 13 V CA 1.753 64.182 62.300 0.216 0.000 1.024 13 V CB -0.856 31.088 31.823 0.201 0.000 0.651 13 V HN 0.480 nan 8.190 nan 0.000 0.449 14 A N -0.380 122.516 122.820 0.127 0.000 1.908 14 A HA -0.225 4.092 4.320 -0.005 0.000 0.218 14 A C 2.205 179.858 177.584 0.116 0.000 1.181 14 A CA 1.781 53.885 52.037 0.112 0.000 0.627 14 A CB -0.428 18.623 19.000 0.085 0.000 0.818 14 A HN 0.549 nan 8.150 nan 0.000 0.445 15 E N 0.340 120.608 120.200 0.114 0.000 2.077 15 E HA -0.174 4.172 4.350 -0.005 0.000 0.193 15 E C 1.498 178.153 176.600 0.092 0.000 0.989 15 E CA 1.393 57.855 56.400 0.104 0.000 0.800 15 E CB -0.418 29.343 29.700 0.102 0.000 0.746 15 E HN 0.606 nan 8.360 nan 0.000 0.452 16 D N 0.906 121.361 120.400 0.093 0.000 2.117 16 D HA -0.100 4.537 4.640 -0.005 0.000 0.198 16 D C 1.887 178.271 176.300 0.140 0.000 0.982 16 D CA 0.897 54.949 54.000 0.087 0.000 0.828 16 D CB -0.133 40.721 40.800 0.090 0.000 0.967 16 D HN 0.154 nan 8.370 nan 0.000 0.464 17 K N 0.868 121.383 120.400 0.192 0.000 2.026 17 K HA -0.071 4.246 4.320 -0.005 0.000 0.208 17 K C 2.205 178.970 176.600 0.275 0.000 1.048 17 K CA 1.197 57.656 56.287 0.286 0.000 0.929 17 K CB -0.128 32.543 32.500 0.285 0.000 0.713 17 K HN 0.016 nan 8.250 nan 0.000 0.439 18 A N 1.735 124.659 122.820 0.174 0.000 1.908 18 A HA -0.233 4.084 4.320 -0.005 0.000 0.218 18 A C 2.141 179.800 177.584 0.126 0.000 1.181 18 A CA 1.782 53.898 52.037 0.132 0.000 0.627 18 A CB -0.545 18.513 19.000 0.096 0.000 0.818 18 A HN 0.280 nan 8.150 nan 0.000 0.445 19 R N -0.791 119.776 120.500 0.112 0.000 2.073 19 R HA -0.154 4.183 4.340 -0.005 0.000 0.234 19 R C 2.145 178.513 176.300 0.112 0.000 1.134 19 R CA 2.017 58.168 56.100 0.084 0.000 0.952 19 R CB -0.728 29.604 30.300 0.053 0.000 0.850 19 R HN 0.540 nan 8.270 nan 0.000 0.433 20 c N 0.482 119.183 118.600 0.169 0.000 2.440 20 c HA -0.016 4.550 4.570 -0.005 0.000 0.278 20 c C 2.652 176.982 174.090 0.402 0.000 1.295 20 c CA 0.689 57.169 56.329 0.250 0.000 1.738 20 c CB -0.730 41.857 42.510 0.128 0.000 1.987 20 c HN 0.582 nan 8.230 nan 0.000 0.492 21 M N 1.407 121.244 119.600 0.394 0.000 2.117 21 M HA -0.140 4.337 4.480 -0.005 0.000 0.262 21 M C 2.471 178.864 176.300 0.155 0.000 1.065 21 M CA 2.209 57.667 55.300 0.263 0.000 1.114 21 M CB -0.552 32.117 32.600 0.116 0.000 1.361 21 M HN 0.587 nan 8.290 nan 0.000 0.408 22 S N 0.030 115.793 115.700 0.104 0.000 2.402 22 S HA -0.129 4.338 4.470 -0.005 0.000 0.229 22 S C 1.558 176.157 174.600 -0.002 0.000 1.021 22 S CA 1.188 59.416 58.200 0.047 0.000 0.974 22 S CB -0.516 62.706 63.200 0.037 0.000 0.800 22 S HN 0.521 nan 8.310 nan 0.000 0.484 23 E N 0.033 120.205 120.200 -0.047 0.000 2.274 23 E HA -0.046 4.300 4.350 -0.005 0.000 0.194 23 E C 1.030 177.351 176.600 -0.466 0.000 0.996 23 E CA 0.877 57.125 56.400 -0.254 0.000 0.840 23 E CB -0.013 29.487 29.700 -0.333 0.000 0.772 23 E HN 0.688 nan 8.360 nan 0.000 0.491 24 H N -1.535 117.598 119.070 0.105 0.000 2.923 24 H HA 0.206 4.759 4.556 -0.006 0.000 0.268 24 H C 0.892 176.266 175.328 0.076 0.000 1.148 24 H CA 0.594 56.704 56.048 0.103 0.000 1.146 24 H CB 1.404 31.258 29.762 0.152 0.000 1.607 24 H HN 0.223 nan 8.280 nan 0.000 0.566 25 G N 2.314 111.183 108.800 0.115 0.000 2.221 25 G HA2 -0.284 3.672 3.960 -0.005 0.000 0.265 25 G HA3 -0.284 3.672 3.960 -0.005 0.000 0.265 25 G C 0.145 175.087 174.900 0.070 0.000 1.041 25 G CA 0.699 45.845 45.100 0.076 0.000 0.807 25 G HN 0.322 nan 8.290 nan 0.000 0.502 26 T N 1.216 115.818 114.554 0.080 0.000 2.856 26 T HA 0.568 4.915 4.350 -0.005 0.000 0.292 26 T C 0.929 175.607 174.700 -0.036 0.000 0.980 26 T CA 0.399 62.507 62.100 0.014 0.000 1.091 26 T CB 1.546 70.394 68.868 -0.032 0.000 0.936 26 T HN 0.865 nan 8.240 nan 0.000 0.503 27 T N 0.529 115.052 114.554 -0.051 0.000 2.918 27 T HA 0.282 4.628 4.350 -0.005 0.000 0.283 27 T C 1.265 175.916 174.700 -0.082 0.000 1.001 27 T CA -0.801 61.270 62.100 -0.049 0.000 1.041 27 T CB 1.370 70.221 68.868 -0.028 0.000 1.028 27 T HN 0.399 nan 8.240 nan 0.000 0.511 28 Q N 1.293 121.059 119.800 -0.056 0.000 2.135 28 Q HA -0.020 4.316 4.340 -0.005 0.000 0.204 28 Q C 2.333 178.305 176.000 -0.048 0.000 0.981 28 Q CA 2.252 58.023 55.803 -0.054 0.000 0.856 28 Q CB -1.076 27.646 28.738 -0.026 0.000 0.902 28 Q HN 0.936 nan 8.270 nan 0.000 0.425 29 A N -0.020 122.779 122.820 -0.035 0.000 1.933 29 A HA -0.260 4.057 4.320 -0.005 0.000 0.218 29 A C 2.004 179.570 177.584 -0.030 0.000 1.175 29 A CA 1.719 53.742 52.037 -0.025 0.000 0.628 29 A CB -0.534 18.456 19.000 -0.017 0.000 0.814 29 A HN 0.567 nan 8.150 nan 0.000 0.444 30 Q N -0.517 119.254 119.800 -0.047 0.000 2.079 30 Q HA -0.109 4.228 4.340 -0.005 0.000 0.200 30 Q C 2.167 178.131 176.000 -0.060 0.000 0.974 30 Q CA 1.606 57.381 55.803 -0.046 0.000 0.840 30 Q CB -0.463 28.241 28.738 -0.057 0.000 0.898 30 Q HN 0.950 nan 8.270 nan 0.000 0.430 31 I N -1.149 119.343 120.570 -0.130 0.000 2.394 31 I HA -0.191 3.975 4.170 -0.005 0.000 0.251 31 I C 1.118 177.233 176.117 -0.003 0.000 1.136 31 I CA 1.360 62.584 61.300 -0.127 0.000 1.425 31 I CB -0.235 37.594 38.000 -0.284 0.000 1.079 31 I HN -0.078 nan 8.210 nan 0.000 0.425 32 D N 1.794 122.190 120.400 -0.008 0.000 2.144 32 D HA -0.171 4.466 4.640 -0.005 0.000 0.199 32 D C 1.820 178.139 176.300 0.032 0.000 0.984 32 D CA 1.386 55.398 54.000 0.019 0.000 0.834 32 D CB -0.334 40.470 40.800 0.006 0.000 0.955 32 D HN 0.452 nan 8.370 nan 0.000 0.465 33 D N 0.054 120.465 120.400 0.019 0.000 2.097 33 D HA -0.104 4.533 4.640 -0.005 0.000 0.195 33 D C 2.279 178.604 176.300 0.041 0.000 0.989 33 D CA 0.509 54.519 54.000 0.016 0.000 0.827 33 D CB -0.317 40.489 40.800 0.010 0.000 0.966 33 D HN 0.060 nan 8.370 nan 0.000 0.456 34 V N 1.510 121.480 119.914 0.094 0.000 2.407 34 V HA -0.203 3.914 4.120 -0.005 0.000 0.248 34 V C 1.679 177.963 176.094 0.317 0.000 1.055 34 V CA 1.621 64.038 62.300 0.196 0.000 1.049 34 V CB -0.394 31.584 31.823 0.258 0.000 0.662 34 V HN 0.068 nan 8.190 nan 0.000 0.455 35 D N -0.017 120.525 120.400 0.236 0.000 2.263 35 D HA -0.117 4.520 4.640 -0.005 0.000 0.208 35 D C 2.066 178.502 176.300 0.226 0.000 0.971 35 D CA 0.985 55.138 54.000 0.256 0.000 0.867 35 D CB -0.138 40.748 40.800 0.143 0.000 0.929 35 D HN 0.432 nan 8.370 nan 0.000 0.492 36 K N -0.697 119.762 120.400 0.097 0.000 2.444 36 K HA 0.185 4.502 4.320 -0.005 0.000 0.193 36 K C 1.043 177.548 176.600 -0.157 0.000 1.024 36 K CA 0.460 56.751 56.287 0.006 0.000 1.077 36 K CB 0.777 33.264 32.500 -0.022 0.000 0.833 36 K HN 0.104 nan 8.250 nan 0.000 0.517 37 G N 1.943 110.528 108.800 -0.357 0.000 2.141 37 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.242 37 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.242 37 G C -0.505 174.061 174.900 -0.557 0.000 0.982 37 G CA -0.435 44.096 45.100 -0.948 0.000 0.662 37 G HN 0.233 nan 8.290 nan 0.000 0.527 38 N N 0.583 119.124 118.700 -0.265 0.000 2.439 38 N HA 0.550 5.287 4.740 -0.005 0.000 0.249 38 N C 0.073 175.539 175.510 -0.073 0.000 1.003 38 N CA 0.066 53.026 53.050 -0.149 0.000 0.942 38 N CB 1.246 39.686 38.487 -0.079 0.000 1.115 38 N HN 0.349 nan 8.380 nan 0.000 0.505 39 L N 1.818 123.011 121.223 -0.049 0.000 2.329 39 L HA 0.668 5.005 4.340 -0.005 0.000 0.279 39 L C 0.090 177.079 176.870 0.198 0.000 1.014 39 L CA -1.142 53.752 54.840 0.090 0.000 0.814 39 L CB 1.762 43.843 42.059 0.035 0.000 1.257 39 L HN 0.173 nan 8.230 nan 0.000 0.424 40 V N -0.769 119.280 119.914 0.225 0.000 2.925 40 V HA 0.483 4.600 4.120 -0.005 0.000 0.311 40 V C -0.600 175.397 176.094 -0.163 0.000 1.104 40 V CA -0.855 61.490 62.300 0.075 0.000 0.954 40 V CB 2.018 33.841 31.823 0.001 0.000 1.022 40 V HN 0.716 nan 8.190 nan 0.000 0.427 41 N N 2.008 120.347 118.700 -0.601 0.000 3.303 41 N HA 0.230 4.967 4.740 -0.005 0.000 0.304 41 N C -0.391 174.924 175.510 -0.325 0.000 1.302 41 N CA 0.037 52.580 53.050 -0.846 0.000 1.213 41 N CB -0.334 37.529 38.487 -1.040 0.000 1.481 41 N HN 0.895 nan 8.380 nan 0.000 0.546 42 E N 0.609 120.710 120.200 -0.166 0.000 2.155 42 E HA 0.220 4.567 4.350 -0.005 0.000 0.264 42 E C -1.852 174.730 176.600 -0.029 0.000 0.886 42 E CA -2.072 54.282 56.400 -0.077 0.000 0.752 42 E CB 1.781 31.455 29.700 -0.043 0.000 1.133 42 E HN 0.228 nan 8.360 nan 0.000 0.414 43 P HA -0.256 nan 4.420 nan 0.000 0.217 43 P C 1.393 178.709 177.300 0.028 0.000 1.148 43 P CA 1.352 64.451 63.100 -0.002 0.000 0.828 43 P CB 0.199 31.900 31.700 0.001 0.000 0.783 44 S N -1.484 114.245 115.700 0.048 0.000 2.419 44 S HA -0.176 4.291 4.470 -0.005 0.000 0.235 44 S C 1.843 176.501 174.600 0.098 0.000 1.019 44 S CA 1.232 59.483 58.200 0.086 0.000 0.982 44 S CB -1.179 62.060 63.200 0.065 0.000 0.789 44 S HN 0.072 nan 8.310 nan 0.000 0.490 45 I N 2.284 122.902 120.570 0.080 0.000 3.172 45 I HA 0.042 4.209 4.170 -0.005 0.000 0.278 45 I C 2.349 178.575 176.117 0.183 0.000 1.174 45 I CA 1.340 62.715 61.300 0.124 0.000 1.445 45 I CB -0.415 37.635 38.000 0.083 0.000 1.175 45 I HN 0.466 nan 8.210 nan 0.000 0.447 46 T N -2.147 112.480 114.554 0.121 0.000 2.904 46 T HA -0.140 4.207 4.350 -0.005 0.000 0.267 46 T C 2.018 176.770 174.700 0.088 0.000 1.059 46 T CA 1.408 63.593 62.100 0.141 0.000 1.137 46 T CB -1.485 67.460 68.868 0.129 0.000 0.879 46 T HN 0.377 nan 8.240 nan 0.000 0.467 47 c N 0.591 119.173 118.600 -0.030 0.000 2.450 47 c HA 0.103 4.670 4.570 -0.005 0.000 0.279 47 c C 2.333 176.243 174.090 -0.300 0.000 1.335 47 c CA 0.087 56.263 56.329 -0.254 0.000 1.749 47 c CB -1.679 40.480 42.510 -0.585 0.000 1.963 47 c HN 0.680 nan 8.230 nan 0.000 0.501 48 Y N 1.859 122.053 120.300 -0.176 0.000 2.165 48 Y HA -0.242 4.305 4.550 -0.005 0.000 0.286 48 Y C 2.346 178.278 175.900 0.053 0.000 1.155 48 Y CA 1.823 59.940 58.100 0.029 0.000 1.164 48 Y CB -0.502 38.011 38.460 0.090 0.000 0.978 48 Y HN 0.258 nan 8.280 nan 0.000 0.513 49 M N -1.238 118.388 119.600 0.043 0.000 2.086 49 M HA -0.203 4.274 4.480 -0.005 0.000 0.261 49 M C 2.116 178.369 176.300 -0.078 0.000 1.067 49 M CA 2.178 57.455 55.300 -0.038 0.000 1.116 49 M CB -0.829 31.861 32.600 0.151 0.000 1.348 49 M HN 0.450 nan 8.290 nan 0.000 0.407 50 Y N 0.518 120.771 120.300 -0.077 0.000 2.128 50 Y HA -0.328 4.220 4.550 -0.005 0.000 0.284 50 Y C 2.689 178.551 175.900 -0.063 0.000 1.154 50 Y CA 1.769 59.835 58.100 -0.058 0.000 1.149 50 Y CB -0.862 37.569 38.460 -0.048 0.000 0.976 50 Y HN 0.389 nan 8.280 nan 0.000 0.505 51 c N -0.053 118.389 118.600 -0.263 0.000 2.413 51 c HA -0.166 4.401 4.570 -0.005 0.000 0.276 51 c C 2.695 176.620 174.090 -0.275 0.000 1.248 51 c CA 1.369 57.552 56.329 -0.243 0.000 1.742 51 c CB -1.762 40.791 42.510 0.073 0.000 2.017 51 c HN 0.719 nan 8.230 nan 0.000 0.481 52 L N 0.605 121.637 121.223 -0.319 0.000 2.056 52 L HA 0.055 4.392 4.340 -0.005 0.000 0.207 52 L C 2.364 179.189 176.870 -0.074 0.000 1.078 52 L CA 1.771 56.486 54.840 -0.209 0.000 0.749 52 L CB -0.733 41.089 42.059 -0.395 0.000 0.901 52 L HN 0.372 nan 8.230 nan 0.000 0.433 53 L N -0.671 120.447 121.223 -0.175 0.000 2.046 53 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 53 L C 2.631 179.435 176.870 -0.109 0.000 1.077 53 L CA 1.442 56.211 54.840 -0.117 0.000 0.747 53 L CB -0.719 41.263 42.059 -0.129 0.000 0.896 53 L HN 0.373 nan 8.230 nan 0.000 0.432 54 E N 0.654 120.683 120.200 -0.286 0.000 2.106 54 E HA -0.210 4.137 4.350 -0.005 0.000 0.192 54 E C 2.165 178.688 176.600 -0.127 0.000 0.984 54 E CA 1.315 57.555 56.400 -0.266 0.000 0.806 54 E CB 0.102 29.496 29.700 -0.510 0.000 0.750 54 E HN 0.425 nan 8.360 nan 0.000 0.458 55 A N 0.004 122.765 122.820 -0.098 0.000 1.972 55 A HA -0.135 4.182 4.320 -0.005 0.000 0.219 55 A C 1.802 179.281 177.584 -0.175 0.000 1.169 55 A CA 1.014 52.985 52.037 -0.111 0.000 0.635 55 A CB -0.782 18.161 19.000 -0.094 0.000 0.810 55 A HN 0.271 nan 8.150 nan 0.000 0.446 56 F N 0.056 119.942 119.950 -0.108 0.000 2.773 56 F HA 0.140 4.665 4.527 -0.004 0.000 0.304 56 F C 1.214 176.968 175.800 -0.077 0.000 1.129 56 F CA 0.744 58.693 58.000 -0.084 0.000 1.378 56 F CB 0.039 38.988 39.000 -0.085 0.000 1.095 56 F HN 0.141 nan 8.300 nan 0.000 0.565 57 S N -0.038 115.674 115.700 0.021 0.000 3.476 57 S HA -0.223 4.244 4.470 -0.005 0.000 0.309 57 S C 1.255 175.863 174.600 0.014 0.000 1.222 57 S CA 0.535 58.735 58.200 -0.001 0.000 0.922 57 S CB -1.880 61.312 63.200 -0.014 0.000 1.023 57 S HN 0.436 nan 8.310 nan 0.000 0.591 58 L N -0.142 121.094 121.223 0.022 0.000 2.270 58 L HA 0.146 4.483 4.340 -0.005 0.000 0.210 58 L C 1.038 177.905 176.870 -0.006 0.000 1.104 58 L CA 0.997 55.838 54.840 0.001 0.000 0.804 58 L CB -0.006 42.043 42.059 -0.016 0.000 0.937 58 L HN 0.497 nan 8.230 nan 0.000 0.450 59 V N -4.385 115.522 119.914 -0.012 0.000 3.130 59 V HA 0.549 4.666 4.120 -0.005 0.000 0.310 59 V C -1.072 175.039 176.094 0.029 0.000 1.158 59 V CA -1.160 61.153 62.300 0.022 0.000 1.029 59 V CB 1.954 33.814 31.823 0.062 0.000 1.057 59 V HN 0.090 nan 8.190 nan 0.000 0.436 60 D N 0.778 121.222 120.400 0.073 0.000 2.507 60 D HA 0.250 4.887 4.640 -0.005 0.000 0.280 60 D C 0.558 176.955 176.300 0.162 0.000 1.219 60 D CA 0.242 54.291 54.000 0.081 0.000 1.085 60 D CB 0.311 41.145 40.800 0.058 0.000 1.134 60 D HN 0.709 nan 8.370 nan 0.000 0.583 61 D N -1.824 118.658 120.400 0.136 0.000 2.363 61 D HA -0.088 4.549 4.640 -0.005 0.000 0.226 61 D C 0.304 176.679 176.300 0.125 0.000 1.020 61 D CA 0.472 54.581 54.000 0.182 0.000 0.892 61 D CB -0.341 40.527 40.800 0.114 0.000 0.900 61 D HN 0.597 nan 8.370 nan 0.000 0.531 62 E N -0.513 119.747 120.200 0.100 0.000 2.624 62 E HA 0.437 4.784 4.350 -0.005 0.000 0.210 62 E C 0.238 176.867 176.600 0.049 0.000 0.997 62 E CA 0.058 56.479 56.400 0.035 0.000 0.999 62 E CB 0.642 30.355 29.700 0.021 0.000 1.040 62 E HN 0.262 nan 8.360 nan 0.000 0.469 63 A N 1.494 124.412 122.820 0.165 0.000 2.860 63 A HA -0.197 4.120 4.320 -0.005 0.000 0.267 63 A C -0.269 177.382 177.584 0.112 0.000 1.421 63 A CA 0.460 52.621 52.037 0.206 0.000 0.831 63 A CB -2.025 17.035 19.000 0.100 0.000 1.041 63 A HN 0.341 nan 8.150 nan 0.000 0.623 64 N N -0.113 118.638 118.700 0.086 0.000 2.488 64 N HA 0.401 5.138 4.740 -0.005 0.000 0.274 64 N C 0.043 175.582 175.510 0.049 0.000 1.111 64 N CA -0.008 53.074 53.050 0.054 0.000 0.974 64 N CB 1.448 39.959 38.487 0.039 0.000 1.089 64 N HN 0.213 nan 8.380 nan 0.000 0.465 65 V N 1.662 121.596 119.914 0.034 0.000 2.583 65 V HA -0.000 4.117 4.120 -0.005 0.000 0.287 65 V C 0.581 176.681 176.094 0.010 0.000 1.051 65 V CA -0.353 61.959 62.300 0.020 0.000 1.010 65 V CB 1.203 33.032 31.823 0.010 0.000 0.988 65 V HN 0.556 nan 8.190 nan 0.000 0.478 66 D N 3.563 123.966 120.400 0.004 0.000 2.456 66 D HA 0.097 4.733 4.640 -0.005 0.000 0.219 66 D C 0.955 177.250 176.300 -0.010 0.000 1.126 66 D CA -0.118 53.882 54.000 -0.001 0.000 0.890 66 D CB 1.185 41.985 40.800 -0.000 0.000 1.025 66 D HN 0.745 nan 8.370 nan 0.000 0.511 67 E N 2.613 122.806 120.200 -0.011 0.000 2.153 67 E HA -0.195 4.152 4.350 -0.005 0.000 0.194 67 E C 0.578 177.163 176.600 -0.024 0.000 0.988 67 E CA 1.030 57.418 56.400 -0.019 0.000 0.811 67 E CB 0.387 30.077 29.700 -0.016 0.000 0.746 67 E HN 0.411 nan 8.360 nan 0.000 0.466 68 D N 0.283 120.671 120.400 -0.019 0.000 2.144 68 D HA -0.140 4.497 4.640 -0.005 0.000 0.200 68 D C 1.813 178.099 176.300 -0.024 0.000 0.978 68 D CA 0.735 54.722 54.000 -0.021 0.000 0.833 68 D CB 0.006 40.797 40.800 -0.015 0.000 0.961 68 D HN 0.264 nan 8.370 nan 0.000 0.470 69 I N 0.330 120.889 120.570 -0.019 0.000 2.353 69 I HA -0.125 4.041 4.170 -0.005 0.000 0.248 69 I C 2.252 178.351 176.117 -0.031 0.000 1.119 69 I CA 0.587 61.878 61.300 -0.016 0.000 1.417 69 I CB -0.773 37.225 38.000 -0.004 0.000 1.078 69 I HN 0.037 nan 8.210 nan 0.000 0.421 70 M N 1.128 120.704 119.600 -0.040 0.000 2.086 70 M HA -0.148 4.329 4.480 -0.005 0.000 0.261 70 M C 2.151 178.397 176.300 -0.089 0.000 1.067 70 M CA 1.894 57.154 55.300 -0.067 0.000 1.116 70 M CB -0.569 31.994 32.600 -0.062 0.000 1.348 70 M HN 0.081 nan 8.290 nan 0.000 0.407 71 L N -0.707 120.472 121.223 -0.074 0.000 2.131 71 L HA -0.096 4.240 4.340 -0.005 0.000 0.210 71 L C 2.356 179.176 176.870 -0.083 0.000 1.092 71 L CA 1.077 55.867 54.840 -0.084 0.000 0.759 71 L CB -1.397 40.625 42.059 -0.061 0.000 0.903 71 L HN 0.566 nan 8.230 nan 0.000 0.435 72 G N -0.153 108.610 108.800 -0.063 0.000 2.498 72 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.219 72 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.219 72 G C 1.551 176.414 174.900 -0.061 0.000 1.119 72 G CA 0.231 45.300 45.100 -0.051 0.000 0.766 72 G HN 0.291 nan 8.290 nan 0.000 0.552 73 L N -0.485 120.684 121.223 -0.090 0.000 2.395 73 L HA 0.252 4.589 4.340 -0.005 0.000 0.218 73 L C 0.885 177.669 176.870 -0.145 0.000 1.130 73 L CA 0.122 54.895 54.840 -0.112 0.000 0.826 73 L CB -0.143 41.821 42.059 -0.158 0.000 0.941 73 L HN 0.112 nan 8.230 nan 0.000 0.451 74 L N -0.059 121.066 121.223 -0.163 0.000 2.334 74 L HA 0.427 4.764 4.340 -0.005 0.000 0.272 74 L C -2.034 174.764 176.870 -0.120 0.000 1.020 74 L CA -2.135 52.586 54.840 -0.199 0.000 0.812 74 L CB 1.243 43.140 42.059 -0.270 0.000 1.264 74 L HN -0.207 nan 8.230 nan 0.000 0.439 75 P HA 0.054 nan 4.420 nan 0.000 0.272 75 P C -0.330 176.940 177.300 -0.050 0.000 1.240 75 P CA -0.307 62.761 63.100 -0.054 0.000 0.791 75 P CB 0.803 32.486 31.700 -0.029 0.000 0.978 76 D N 0.197 120.577 120.400 -0.033 0.000 2.149 76 D HA -0.184 4.452 4.640 -0.005 0.000 0.198 76 D C 1.896 178.182 176.300 -0.025 0.000 0.990 76 D CA 1.420 55.404 54.000 -0.028 0.000 0.839 76 D CB -0.257 40.532 40.800 -0.018 0.000 0.948 76 D HN 0.546 nan 8.370 nan 0.000 0.460 77 Q N 0.237 120.026 119.800 -0.018 0.000 2.436 77 Q HA -0.070 4.267 4.340 -0.005 0.000 0.209 77 Q C 1.814 177.807 176.000 -0.011 0.000 0.965 77 Q CA 0.655 56.453 55.803 -0.009 0.000 0.910 77 Q CB -0.270 28.469 28.738 0.002 0.000 0.980 77 Q HN 0.346 nan 8.270 nan 0.000 0.491 78 L N 0.512 121.718 121.223 -0.029 0.000 2.640 78 L HA 0.068 4.405 4.340 -0.005 0.000 0.230 78 L C 2.108 178.943 176.870 -0.058 0.000 1.123 78 L CA -0.127 54.688 54.840 -0.042 0.000 0.900 78 L CB 0.152 42.161 42.059 -0.083 0.000 1.146 78 L HN 0.045 nan 8.230 nan 0.000 0.484 79 Q N 0.478 120.248 119.800 -0.051 0.000 2.084 79 Q HA -0.207 4.130 4.340 -0.005 0.000 0.202 79 Q C 1.740 177.717 176.000 -0.037 0.000 0.978 79 Q CA 1.524 57.297 55.803 -0.051 0.000 0.844 79 Q CB 0.025 28.739 28.738 -0.040 0.000 0.898 79 Q HN 0.582 nan 8.270 nan 0.000 0.426 80 E N 0.290 120.476 120.200 -0.024 0.000 2.047 80 E HA -0.111 4.236 4.350 -0.005 0.000 0.191 80 E C 2.183 178.776 176.600 -0.012 0.000 0.987 80 E CA 0.369 56.760 56.400 -0.015 0.000 0.799 80 E CB -0.034 29.661 29.700 -0.008 0.000 0.752 80 E HN 0.231 nan 8.360 nan 0.000 0.449 81 R N 0.380 120.875 120.500 -0.008 0.000 2.091 81 R HA -0.159 4.178 4.340 -0.005 0.000 0.238 81 R C 2.340 178.635 176.300 -0.009 0.000 1.136 81 R CA 1.282 57.382 56.100 0.001 0.000 0.959 81 R CB -0.312 29.998 30.300 0.016 0.000 0.856 81 R HN 0.112 nan 8.270 nan 0.000 0.437 82 A N 0.855 123.654 122.820 -0.035 0.000 1.898 82 A HA -0.197 4.119 4.320 -0.005 0.000 0.216 82 A C 2.041 179.602 177.584 -0.037 0.000 1.181 82 A CA 1.124 53.129 52.037 -0.054 0.000 0.620 82 A CB -0.384 18.554 19.000 -0.103 0.000 0.819 82 A HN 0.341 nan 8.150 nan 0.000 0.442 83 Q N -0.635 119.146 119.800 -0.031 0.000 2.135 83 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 83 Q C 2.442 178.435 176.000 -0.012 0.000 0.981 83 Q CA 1.761 57.551 55.803 -0.022 0.000 0.856 83 Q CB -0.238 28.489 28.738 -0.019 0.000 0.902 83 Q HN 0.693 nan 8.270 nan 0.000 0.425 84 S N -0.326 115.370 115.700 -0.007 0.000 2.368 84 S HA -0.110 4.356 4.470 -0.005 0.000 0.224 84 S C 1.988 176.590 174.600 0.004 0.000 1.029 84 S CA 1.011 59.212 58.200 0.000 0.000 0.988 84 S CB -0.123 63.080 63.200 0.005 0.000 0.838 84 S HN 0.218 nan 8.310 nan 0.000 0.462 85 V N 2.634 122.551 119.914 0.006 0.000 2.343 85 V HA -0.160 3.957 4.120 -0.005 0.000 0.247 85 V C 2.612 178.709 176.094 0.005 0.000 1.051 85 V CA 1.789 64.097 62.300 0.012 0.000 1.036 85 V CB -0.586 31.249 31.823 0.020 0.000 0.654 85 V HN 0.524 nan 8.190 nan 0.000 0.451 86 M N 0.328 119.924 119.600 -0.006 0.000 2.229 86 M HA -0.048 4.429 4.480 -0.005 0.000 0.264 86 M C 2.326 178.624 176.300 -0.002 0.000 1.063 86 M CA 1.835 57.130 55.300 -0.007 0.000 1.114 86 M CB -1.680 30.910 32.600 -0.017 0.000 1.387 86 M HN 0.461 nan 8.290 nan 0.000 0.420 87 G N 0.568 109.367 108.800 -0.002 0.000 2.432 87 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.219 87 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.219 87 G C 1.825 176.727 174.900 0.004 0.000 1.135 87 G CA 0.586 45.686 45.100 0.001 0.000 0.767 87 G HN 0.441 nan 8.290 nan 0.000 0.550 88 K N -0.856 119.548 120.400 0.006 0.000 2.243 88 K HA 0.094 4.411 4.320 -0.005 0.000 0.201 88 K C 1.748 178.353 176.600 0.008 0.000 1.051 88 K CA 0.634 56.925 56.287 0.008 0.000 0.970 88 K CB 0.152 32.659 32.500 0.011 0.000 0.755 88 K HN 0.332 nan 8.250 nan 0.000 0.465 89 c N 0.365 118.969 118.600 0.008 0.000 3.228 89 c HA 0.364 4.931 4.570 -0.005 0.000 0.290 89 c C 0.500 174.595 174.090 0.009 0.000 1.301 89 c CA -0.630 55.704 56.329 0.009 0.000 1.703 89 c CB -0.138 42.379 42.510 0.013 0.000 2.141 89 c HN 0.194 nan 8.230 nan 0.000 0.656 90 L N 2.283 123.510 121.223 0.007 0.000 2.330 90 L HA 0.509 4.846 4.340 -0.005 0.000 0.271 90 L C -2.027 174.847 176.870 0.007 0.000 1.013 90 L CA -1.371 53.474 54.840 0.008 0.000 0.816 90 L CB 0.968 43.029 42.059 0.004 0.000 1.287 90 L HN -0.018 nan 8.230 nan 0.000 0.435 91 P HA 0.133 nan 4.420 nan 0.000 0.274 91 P C -0.484 176.825 177.300 0.015 0.000 1.237 91 P CA -0.362 62.745 63.100 0.012 0.000 0.793 91 P CB 0.590 32.297 31.700 0.011 0.000 0.977 92 T N -1.191 113.375 114.554 0.020 0.000 2.903 92 T HA 0.415 4.761 4.350 -0.005 0.000 0.314 92 T C 0.313 175.027 174.700 0.022 0.000 1.078 92 T CA -0.408 61.707 62.100 0.025 0.000 1.114 92 T CB -0.079 68.811 68.868 0.036 0.000 0.987 92 T HN 0.646 nan 8.240 nan 0.000 0.548 93 S N 0.177 115.892 115.700 0.025 0.000 2.550 93 S HA 0.895 5.362 4.470 -0.005 0.000 0.270 93 S C -0.300 174.318 174.600 0.031 0.000 1.145 93 S CA -0.318 57.896 58.200 0.023 0.000 0.852 93 S CB 1.663 64.875 63.200 0.020 0.000 1.119 93 S HN 1.969 nan 8.310 nan 0.000 0.465 94 G N 0.485 109.300 108.800 0.024 0.000 2.337 94 G HA2 0.389 4.346 3.960 -0.005 0.000 0.298 94 G HA3 0.389 4.346 3.960 -0.005 0.000 0.298 94 G C 0.225 175.132 174.900 0.011 0.000 1.335 94 G CA 0.046 45.164 45.100 0.030 0.000 0.875 94 G HN 1.648 nan 8.290 nan 0.000 0.579 95 S N -1.099 114.606 115.700 0.009 0.000 2.470 95 S HA 0.332 4.799 4.470 -0.005 0.000 0.225 95 S C 0.571 175.159 174.600 -0.020 0.000 1.006 95 S CA 1.766 59.963 58.200 -0.005 0.000 0.934 95 S CB -0.252 62.946 63.200 -0.004 0.000 0.778 95 S HN 1.395 nan 8.310 nan 0.000 0.517 96 D N -1.020 119.361 120.400 -0.033 0.000 2.692 96 D HA 0.301 4.938 4.640 -0.005 0.000 0.303 96 D C -0.038 176.198 176.300 -0.108 0.000 1.278 96 D CA -0.847 53.112 54.000 -0.067 0.000 0.852 96 D CB -0.204 40.557 40.800 -0.064 0.000 1.375 96 D HN -0.206 nan 8.370 nan 0.000 0.453 97 N N -0.465 118.107 118.700 -0.214 0.000 2.149 97 N HA -0.100 4.637 4.740 -0.005 0.000 0.188 97 N C 1.489 176.844 175.510 -0.259 0.000 1.019 97 N CA 1.359 54.184 53.050 -0.376 0.000 0.857 97 N CB -0.574 37.356 38.487 -0.927 0.000 0.997 97 N HN 0.516 nan 8.380 nan 0.000 0.426 98 c N 0.167 118.659 118.600 -0.180 0.000 2.466 98 c HA 0.011 4.578 4.570 -0.005 0.000 0.278 98 c C 2.530 176.646 174.090 0.044 0.000 1.288 98 c CA 0.179 56.482 56.329 -0.043 0.000 1.722 98 c CB -1.395 41.084 42.510 -0.051 0.000 2.017 98 c HN 0.511 nan 8.230 nan 0.000 0.488 99 N N 0.874 119.589 118.700 0.025 0.000 2.244 99 N HA -0.096 4.641 4.740 -0.005 0.000 0.183 99 N C 1.655 177.237 175.510 0.120 0.000 1.016 99 N CA 1.181 54.284 53.050 0.088 0.000 0.866 99 N CB -0.194 38.317 38.487 0.040 0.000 0.980 99 N HN 0.454 nan 8.380 nan 0.000 0.430 100 K N -0.083 120.351 120.400 0.058 0.000 2.063 100 K HA -0.105 4.211 4.320 -0.005 0.000 0.208 100 K C 1.545 178.198 176.600 0.089 0.000 1.048 100 K CA 1.098 57.421 56.287 0.060 0.000 0.928 100 K CB -0.076 32.440 32.500 0.027 0.000 0.713 100 K HN 0.239 nan 8.250 nan 0.000 0.442 101 I N 0.057 120.697 120.570 0.115 0.000 2.353 101 I HA -0.218 3.949 4.170 -0.005 0.000 0.248 101 I C 2.237 178.441 176.117 0.144 0.000 1.119 101 I CA 1.138 62.519 61.300 0.135 0.000 1.417 101 I CB -1.095 37.013 38.000 0.179 0.000 1.078 101 I HN 0.152 nan 8.210 nan 0.000 0.421 102 Y N 2.623 122.964 120.300 0.069 0.000 2.114 102 Y HA -0.294 4.252 4.550 -0.005 0.000 0.282 102 Y C 2.272 178.211 175.900 0.064 0.000 1.165 102 Y CA 2.224 60.365 58.100 0.068 0.000 1.148 102 Y CB -0.706 37.780 38.460 0.044 0.000 0.972 102 Y HN 0.277 nan 8.280 nan 0.000 0.504 103 N N -0.305 118.399 118.700 0.005 0.000 2.188 103 N HA -0.168 4.569 4.740 -0.005 0.000 0.184 103 N C 1.684 177.139 175.510 -0.092 0.000 1.018 103 N CA 0.930 53.930 53.050 -0.083 0.000 0.858 103 N CB -0.262 38.254 38.487 0.047 0.000 0.989 103 N HN 0.315 nan 8.380 nan 0.000 0.426 104 L N 1.457 122.667 121.223 -0.022 0.000 1.994 104 L HA -0.076 4.260 4.340 -0.005 0.000 0.208 104 L C 2.201 179.076 176.870 0.008 0.000 1.071 104 L CA 1.573 56.414 54.840 0.003 0.000 0.745 104 L CB -0.887 41.191 42.059 0.032 0.000 0.892 104 L HN 0.096 nan 8.230 nan 0.000 0.431 105 A N -0.479 122.352 122.820 0.018 0.000 1.883 105 A HA -0.310 4.006 4.320 -0.005 0.000 0.217 105 A C 2.482 180.094 177.584 0.047 0.000 1.186 105 A CA 2.233 54.348 52.037 0.130 0.000 0.624 105 A CB -0.752 18.358 19.000 0.184 0.000 0.822 105 A HN 0.549 nan 8.150 nan 0.000 0.444 106 K N -0.792 119.485 120.400 -0.205 0.000 2.057 106 K HA -0.198 4.119 4.320 -0.005 0.000 0.207 106 K C 2.156 178.701 176.600 -0.090 0.000 1.049 106 K CA 1.621 57.768 56.287 -0.234 0.000 0.931 106 K CB -0.505 31.736 32.500 -0.432 0.000 0.714 106 K HN 0.538 nan 8.250 nan 0.000 0.440 107 c N 0.199 118.764 118.600 -0.058 0.000 2.446 107 c HA -0.044 4.523 4.570 -0.005 0.000 0.277 107 c C 2.474 176.587 174.090 0.039 0.000 1.275 107 c CA 0.741 57.065 56.329 -0.009 0.000 1.727 107 c CB -0.661 41.845 42.510 -0.005 0.000 2.010 107 c HN 0.386 nan 8.230 nan 0.000 0.486 108 V N 0.725 120.690 119.914 0.084 0.000 2.343 108 V HA -0.256 3.861 4.120 -0.005 0.000 0.247 108 V C 2.485 178.711 176.094 0.221 0.000 1.051 108 V CA 2.434 64.823 62.300 0.147 0.000 1.036 108 V CB -0.957 30.965 31.823 0.166 0.000 0.654 108 V HN 0.713 nan 8.190 nan 0.000 0.451 109 Q N 0.115 120.058 119.800 0.240 0.000 2.050 109 Q HA -0.246 4.090 4.340 -0.005 0.000 0.202 109 Q C 2.185 178.213 176.000 0.046 0.000 0.980 109 Q CA 2.175 58.057 55.803 0.132 0.000 0.840 109 Q CB -0.148 28.501 28.738 -0.149 0.000 0.898 109 Q HN 0.710 nan 8.270 nan 0.000 0.424 110 E N -0.342 119.866 120.200 0.013 0.000 2.150 110 E HA -0.108 4.239 4.350 -0.005 0.000 0.193 110 E C 2.027 178.641 176.600 0.023 0.000 0.985 110 E CA 1.177 57.578 56.400 0.002 0.000 0.814 110 E CB 0.126 29.819 29.700 -0.011 0.000 0.752 110 E HN 0.270 nan 8.360 nan 0.000 0.466 111 S N -0.039 115.686 115.700 0.042 0.000 2.461 111 S HA 0.048 4.514 4.470 -0.005 0.000 0.228 111 S C 0.910 175.544 174.600 0.056 0.000 1.005 111 S CA 0.668 58.894 58.200 0.043 0.000 0.942 111 S CB 0.496 63.723 63.200 0.044 0.000 0.776 111 S HN 0.249 nan 8.310 nan 0.000 0.514 112 A N 1.600 124.469 122.820 0.082 0.000 3.370 112 A HA 0.474 4.791 4.320 -0.005 0.000 0.295 112 A C -2.100 175.544 177.584 0.101 0.000 1.030 112 A CA -0.936 51.159 52.037 0.096 0.000 0.883 112 A CB 0.579 19.658 19.000 0.132 0.000 1.191 112 A HN 0.109 nan 8.150 nan 0.000 0.507 113 P HA -0.117 nan 4.420 nan 0.000 0.226 113 P C 0.503 177.820 177.300 0.029 0.000 1.153 113 P CA 1.163 64.282 63.100 0.032 0.000 0.777 113 P CB 0.178 31.882 31.700 0.007 0.000 0.794 114 D N 0.313 120.736 120.400 0.039 0.000 2.277 114 D HA -0.032 4.605 4.640 -0.005 0.000 0.208 114 D C 0.982 177.297 176.300 0.024 0.000 0.962 114 D CA 0.551 54.566 54.000 0.026 0.000 0.865 114 D CB -0.357 40.458 40.800 0.025 0.000 0.939 114 D HN 0.160 nan 8.370 nan 0.000 0.510 115 V N -5.089 114.858 119.914 0.055 0.000 3.007 115 V HA 0.660 4.777 4.120 -0.005 0.000 0.311 115 V C -1.611 174.560 176.094 0.128 0.000 1.120 115 V CA -1.233 61.068 62.300 0.001 0.000 0.980 115 V CB 2.874 34.669 31.823 -0.047 0.000 1.033 115 V HN 0.275 nan 8.190 nan 0.000 0.429 116 W N 4.009 125.134 121.300 -0.291 0.000 2.934 116 W HA 0.633 5.290 4.660 -0.004 0.000 0.333 116 W C -2.540 173.782 176.519 -0.327 0.000 1.035 116 W CA -0.781 56.452 57.345 -0.187 0.000 1.256 116 W CB 2.007 31.404 29.460 -0.104 0.000 1.306 116 W HN 0.637 nan 8.180 nan 0.000 0.430 117 F N 5.107 124.741 119.950 -0.526 0.000 2.394 117 F HA 0.456 4.980 4.527 -0.005 0.000 0.340 117 F C 0.677 176.090 175.800 -0.645 0.000 1.105 117 F CA -0.331 57.392 58.000 -0.461 0.000 1.124 117 F CB 1.339 40.141 39.000 -0.330 0.000 1.145 117 F HN 0.110 nan 8.300 nan 0.000 0.505 118 V N 3.026 122.807 119.914 -0.222 0.000 2.888 118 V HA 0.597 4.714 4.120 -0.005 0.000 0.309 118 V C -0.516 175.508 176.094 -0.117 0.000 1.114 118 V CA -1.097 61.083 62.300 -0.200 0.000 0.940 118 V CB 1.356 33.118 31.823 -0.103 0.000 1.021 118 V HN 0.781 nan 8.190 nan 0.000 0.426 119 I N 0.000 120.478 120.570 -0.153 0.000 2.984 119 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 119 I CA 0.000 61.184 61.300 -0.194 0.000 1.566 119 I CB 0.000 37.777 38.000 -0.372 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494