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 3cz2_1_B DATA FIRST_RESID 4 DATA SEQUENCE WVPPEVFDLV AEDKARcMSE HGTTQAQIDD VDKGNLVNEP SITcYMYcLL DATA SEQUENCE EAFSLVDDEA NVDEDIMLGL LPDQLQERAQ SVMGKcLPTS GSDNcNKIYN DATA SEQUENCE LAKcVQESAP DVWFVI 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.521 176.519 0.004 0.000 1.175 4 W CA 0.000 57.347 57.345 0.003 0.000 1.226 4 W CB 0.000 29.461 29.460 0.002 0.000 1.126 5 V N 3.946 123.950 119.914 0.149 0.000 2.686 5 V HA 0.233 4.348 4.120 -0.008 0.000 0.295 5 V C -0.824 175.327 176.094 0.096 0.000 1.055 5 V CA -0.649 61.722 62.300 0.120 0.000 1.050 5 V CB 0.194 32.058 31.823 0.070 0.000 0.984 5 V HN -0.052 nan 8.190 nan 0.000 0.482 6 P HA 0.291 nan 4.420 nan 0.000 0.269 6 P C -2.428 174.897 177.300 0.042 0.000 1.215 6 P CA -0.953 62.186 63.100 0.064 0.000 0.780 6 P CB -0.310 31.421 31.700 0.052 0.000 0.898 7 P HA 0.149 nan 4.420 nan 0.000 0.274 7 P C -0.363 176.947 177.300 0.016 0.000 1.256 7 P CA -0.252 62.873 63.100 0.042 0.000 0.795 7 P CB 0.748 32.483 31.700 0.059 0.000 1.038 8 E N 0.059 120.267 120.200 0.014 0.000 2.259 8 E HA 0.268 4.613 4.350 -0.008 0.000 0.281 8 E C -0.973 175.546 176.600 -0.134 0.000 1.037 8 E CA -0.643 55.687 56.400 -0.117 0.000 0.854 8 E CB 0.628 30.209 29.700 -0.199 0.000 1.051 8 E HN 0.080 nan 8.360 nan 0.000 0.409 9 V N 6.304 126.096 119.914 -0.203 0.000 2.350 9 V HA 0.230 4.346 4.120 -0.008 0.000 0.276 9 V C -0.560 175.407 176.094 -0.211 0.000 1.028 9 V CA -0.413 61.832 62.300 -0.092 0.000 0.860 9 V CB 0.290 32.088 31.823 -0.042 0.000 0.990 9 V HN 0.563 nan 8.190 nan 0.000 0.453 10 F N 2.788 122.742 119.950 0.006 0.000 2.391 10 F HA 0.314 4.838 4.527 -0.006 0.000 0.359 10 F C 0.696 176.501 175.800 0.009 0.000 1.122 10 F CA -0.578 57.425 58.000 0.006 0.000 1.120 10 F CB 0.957 39.956 39.000 -0.002 0.000 1.142 10 F HN 0.416 nan 8.300 nan 0.000 0.483 11 D N 4.944 125.422 120.400 0.130 0.000 2.383 11 D HA 0.071 4.707 4.640 -0.008 0.000 0.245 11 D C 1.228 177.598 176.300 0.117 0.000 1.263 11 D CA 0.373 54.434 54.000 0.101 0.000 0.936 11 D CB 0.503 41.344 40.800 0.067 0.000 1.053 11 D HN 0.541 nan 8.370 nan 0.000 0.507 12 L N 3.165 124.448 121.223 0.100 0.000 1.990 12 L HA -0.252 4.083 4.340 -0.008 0.000 0.213 12 L C 2.380 179.293 176.870 0.070 0.000 1.072 12 L CA 0.933 55.808 54.840 0.058 0.000 0.755 12 L CB -0.452 41.609 42.059 0.003 0.000 0.889 12 L HN 0.331 nan 8.230 nan 0.000 0.432 13 V N 0.128 120.112 119.914 0.117 0.000 2.255 13 V HA -0.332 3.783 4.120 -0.008 0.000 0.247 13 V C 2.747 178.935 176.094 0.157 0.000 1.051 13 V CA 1.987 64.399 62.300 0.186 0.000 1.018 13 V CB -1.009 30.933 31.823 0.199 0.000 0.641 13 V HN 0.524 nan 8.190 nan 0.000 0.445 14 A N -0.672 122.222 122.820 0.124 0.000 1.972 14 A HA -0.187 4.129 4.320 -0.008 0.000 0.219 14 A C 2.189 179.841 177.584 0.114 0.000 1.169 14 A CA 1.552 53.657 52.037 0.113 0.000 0.635 14 A CB -0.362 18.690 19.000 0.086 0.000 0.810 14 A HN 0.567 nan 8.150 nan 0.000 0.446 15 E N 0.582 120.849 120.200 0.111 0.000 2.047 15 E HA -0.160 4.185 4.350 -0.008 0.000 0.191 15 E C 1.388 178.043 176.600 0.092 0.000 0.987 15 E CA 1.347 57.809 56.400 0.104 0.000 0.799 15 E CB -0.422 29.340 29.700 0.103 0.000 0.752 15 E HN 0.599 nan 8.360 nan 0.000 0.449 16 D N 0.956 121.408 120.400 0.088 0.000 2.117 16 D HA -0.100 4.535 4.640 -0.008 0.000 0.198 16 D C 1.890 178.284 176.300 0.157 0.000 0.982 16 D CA 0.910 54.963 54.000 0.089 0.000 0.828 16 D CB -0.104 40.742 40.800 0.076 0.000 0.967 16 D HN 0.153 nan 8.370 nan 0.000 0.464 17 K N 0.849 121.373 120.400 0.206 0.000 2.002 17 K HA -0.048 4.267 4.320 -0.008 0.000 0.209 17 K C 2.237 179.002 176.600 0.275 0.000 1.048 17 K CA 1.104 57.578 56.287 0.313 0.000 0.930 17 K CB -0.142 32.529 32.500 0.285 0.000 0.714 17 K HN 0.003 nan 8.250 nan 0.000 0.438 18 A N 1.943 124.864 122.820 0.169 0.000 1.873 18 A HA -0.263 4.052 4.320 -0.008 0.000 0.218 18 A C 2.155 179.811 177.584 0.120 0.000 1.193 18 A CA 2.018 54.127 52.037 0.121 0.000 0.629 18 A CB -0.644 18.410 19.000 0.091 0.000 0.826 18 A HN 0.321 nan 8.150 nan 0.000 0.447 19 R N -0.831 119.736 120.500 0.112 0.000 2.081 19 R HA -0.145 4.191 4.340 -0.008 0.000 0.235 19 R C 2.106 178.472 176.300 0.108 0.000 1.131 19 R CA 1.944 58.094 56.100 0.083 0.000 0.960 19 R CB -0.742 29.591 30.300 0.055 0.000 0.856 19 R HN 0.538 nan 8.270 nan 0.000 0.436 20 c N 0.565 119.275 118.600 0.184 0.000 2.435 20 c HA 0.007 4.573 4.570 -0.008 0.000 0.279 20 c C 2.620 176.949 174.090 0.398 0.000 1.321 20 c CA 0.608 57.108 56.329 0.285 0.000 1.752 20 c CB -0.740 41.931 42.510 0.270 0.000 1.959 20 c HN 0.578 nan 8.230 nan 0.000 0.500 21 M N 0.717 120.514 119.600 0.329 0.000 2.067 21 M HA -0.141 4.334 4.480 -0.008 0.000 0.260 21 M C 2.370 178.736 176.300 0.109 0.000 1.069 21 M CA 1.907 57.310 55.300 0.170 0.000 1.117 21 M CB -0.531 32.093 32.600 0.040 0.000 1.334 21 M HN 0.308 nan 8.290 nan 0.000 0.407 22 S N -0.055 115.689 115.700 0.073 0.000 2.399 22 S HA -0.188 4.277 4.470 -0.008 0.000 0.231 22 S C 1.729 176.326 174.600 -0.006 0.000 1.022 22 S CA 1.386 59.605 58.200 0.033 0.000 0.983 22 S CB -0.466 62.750 63.200 0.027 0.000 0.803 22 S HN 0.484 nan 8.310 nan 0.000 0.480 23 E N 0.405 120.575 120.200 -0.050 0.000 2.150 23 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 23 E C 1.040 177.440 176.600 -0.333 0.000 0.985 23 E CA 0.906 57.169 56.400 -0.229 0.000 0.814 23 E CB 0.062 29.543 29.700 -0.365 0.000 0.752 23 E HN 0.578 nan 8.360 nan 0.000 0.466 24 H N -1.847 117.286 119.070 0.105 0.000 2.893 24 H HA 0.225 4.776 4.556 -0.008 0.000 0.270 24 H C 0.818 176.187 175.328 0.069 0.000 1.095 24 H CA 0.623 56.731 56.048 0.100 0.000 1.186 24 H CB 1.415 31.267 29.762 0.150 0.000 1.562 24 H HN 0.304 nan 8.280 nan 0.000 0.536 25 G N 2.252 111.123 108.800 0.119 0.000 2.198 25 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.257 25 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.257 25 G C 0.132 175.066 174.900 0.057 0.000 1.042 25 G CA 0.597 45.740 45.100 0.072 0.000 0.791 25 G HN 0.331 nan 8.290 nan 0.000 0.502 26 T N 1.205 115.791 114.554 0.053 0.000 2.856 26 T HA 0.588 4.934 4.350 -0.008 0.000 0.292 26 T C 0.888 175.549 174.700 -0.065 0.000 0.980 26 T CA 0.379 62.466 62.100 -0.020 0.000 1.091 26 T CB 1.613 70.415 68.868 -0.111 0.000 0.936 26 T HN 0.871 nan 8.240 nan 0.000 0.503 27 T N 0.324 114.837 114.554 -0.068 0.000 2.927 27 T HA 0.314 4.659 4.350 -0.008 0.000 0.281 27 T C 1.233 175.883 174.700 -0.084 0.000 0.998 27 T CA -0.831 61.235 62.100 -0.056 0.000 1.019 27 T CB 1.494 70.343 68.868 -0.031 0.000 1.061 27 T HN 0.386 nan 8.240 nan 0.000 0.518 28 Q N 1.337 121.102 119.800 -0.058 0.000 2.084 28 Q HA -0.019 4.316 4.340 -0.008 0.000 0.202 28 Q C 2.397 178.371 176.000 -0.044 0.000 0.978 28 Q CA 2.421 58.191 55.803 -0.054 0.000 0.844 28 Q CB -1.217 27.505 28.738 -0.026 0.000 0.898 28 Q HN 0.934 nan 8.270 nan 0.000 0.426 29 A N 0.354 123.156 122.820 -0.030 0.000 1.896 29 A HA -0.362 3.953 4.320 -0.008 0.000 0.220 29 A C 2.079 179.650 177.584 -0.020 0.000 1.206 29 A CA 2.210 54.235 52.037 -0.019 0.000 0.647 29 A CB -0.921 18.070 19.000 -0.014 0.000 0.828 29 A HN 0.633 nan 8.150 nan 0.000 0.455 30 Q N -0.889 118.891 119.800 -0.033 0.000 2.096 30 Q HA -0.107 4.229 4.340 -0.008 0.000 0.204 30 Q C 2.051 178.038 176.000 -0.022 0.000 0.982 30 Q CA 1.628 57.416 55.803 -0.026 0.000 0.850 30 Q CB -0.303 28.413 28.738 -0.036 0.000 0.901 30 Q HN 0.776 nan 8.270 nan 0.000 0.422 31 I N 0.813 121.337 120.570 -0.077 0.000 2.546 31 I HA -0.225 3.940 4.170 -0.008 0.000 0.255 31 I C 1.302 177.441 176.117 0.036 0.000 1.163 31 I CA 0.675 61.946 61.300 -0.049 0.000 1.457 31 I CB -0.137 37.753 38.000 -0.182 0.000 1.092 31 I HN 0.133 nan 8.210 nan 0.000 0.434 32 D N 0.827 121.237 120.400 0.017 0.000 2.144 32 D HA -0.171 4.464 4.640 -0.008 0.000 0.200 32 D C 1.783 178.107 176.300 0.040 0.000 0.978 32 D CA 1.108 55.128 54.000 0.034 0.000 0.833 32 D CB -0.296 40.514 40.800 0.016 0.000 0.961 32 D HN 0.279 nan 8.370 nan 0.000 0.470 33 D N 0.206 120.622 120.400 0.027 0.000 2.097 33 D HA -0.099 4.537 4.640 -0.008 0.000 0.195 33 D C 2.241 178.559 176.300 0.030 0.000 0.989 33 D CA 0.560 54.570 54.000 0.016 0.000 0.827 33 D CB 0.062 40.867 40.800 0.008 0.000 0.966 33 D HN 0.048 nan 8.370 nan 0.000 0.456 34 V N 1.554 121.519 119.914 0.086 0.000 2.407 34 V HA -0.200 3.916 4.120 -0.008 0.000 0.248 34 V C 1.748 178.006 176.094 0.273 0.000 1.055 34 V CA 1.519 63.918 62.300 0.165 0.000 1.049 34 V CB -0.370 31.600 31.823 0.245 0.000 0.662 34 V HN 0.038 nan 8.190 nan 0.000 0.455 35 D N 0.534 121.069 120.400 0.224 0.000 2.309 35 D HA -0.126 4.509 4.640 -0.008 0.000 0.212 35 D C 1.759 178.207 176.300 0.247 0.000 0.968 35 D CA 1.064 55.215 54.000 0.252 0.000 0.882 35 D CB -0.096 40.793 40.800 0.149 0.000 0.918 35 D HN 0.661 nan 8.370 nan 0.000 0.503 36 K N -1.645 118.823 120.400 0.114 0.000 2.537 36 K HA 0.412 4.728 4.320 -0.008 0.000 0.206 36 K C 0.952 177.441 176.600 -0.185 0.000 1.041 36 K CA 0.184 56.484 56.287 0.023 0.000 1.090 36 K CB 0.633 33.137 32.500 0.007 0.000 0.833 36 K HN -0.051 nan 8.250 nan 0.000 0.493 37 G N 1.326 109.842 108.800 -0.474 0.000 2.176 37 G HA2 -0.230 3.726 3.960 -0.008 0.000 0.253 37 G HA3 -0.230 3.726 3.960 -0.008 0.000 0.253 37 G C -0.711 173.849 174.900 -0.568 0.000 0.979 37 G CA -0.318 44.198 45.100 -0.973 0.000 0.641 37 G HN 0.428 nan 8.290 nan 0.000 0.530 38 N N 0.977 119.505 118.700 -0.286 0.000 2.406 38 N HA 0.493 5.228 4.740 -0.008 0.000 0.251 38 N C 0.127 175.581 175.510 -0.094 0.000 1.069 38 N CA 0.281 53.234 53.050 -0.161 0.000 0.947 38 N CB 1.112 39.548 38.487 -0.086 0.000 1.111 38 N HN 0.391 nan 8.380 nan 0.000 0.497 39 L N 1.712 122.895 121.223 -0.068 0.000 2.325 39 L HA 0.667 5.003 4.340 -0.008 0.000 0.278 39 L C 0.212 177.206 176.870 0.206 0.000 1.023 39 L CA -1.124 53.763 54.840 0.078 0.000 0.811 39 L CB 1.722 43.791 42.059 0.016 0.000 1.249 39 L HN 0.194 nan 8.230 nan 0.000 0.431 40 V N -0.818 119.247 119.914 0.252 0.000 2.971 40 V HA 0.472 4.588 4.120 -0.008 0.000 0.309 40 V C -0.720 175.273 176.094 -0.169 0.000 1.130 40 V CA -0.852 61.500 62.300 0.087 0.000 0.964 40 V CB 2.022 33.847 31.823 0.004 0.000 1.029 40 V HN 0.733 nan 8.190 nan 0.000 0.427 41 N N 1.906 120.220 118.700 -0.643 0.000 3.331 41 N HA 0.239 4.974 4.740 -0.008 0.000 0.303 41 N C -0.366 174.942 175.510 -0.337 0.000 1.326 41 N CA -0.030 52.490 53.050 -0.882 0.000 1.207 41 N CB -0.225 37.562 38.487 -1.168 0.000 1.477 41 N HN 0.890 nan 8.380 nan 0.000 0.541 42 E N 0.719 120.816 120.200 -0.172 0.000 2.155 42 E HA 0.213 4.559 4.350 -0.008 0.000 0.264 42 E C -1.774 174.806 176.600 -0.033 0.000 0.886 42 E CA -2.186 54.166 56.400 -0.081 0.000 0.752 42 E CB 1.663 31.335 29.700 -0.046 0.000 1.133 42 E HN 0.246 nan 8.360 nan 0.000 0.414 43 P HA -0.298 nan 4.420 nan 0.000 0.217 43 P C 1.423 178.730 177.300 0.011 0.000 1.151 43 P CA 1.560 64.652 63.100 -0.013 0.000 0.849 43 P CB 0.156 31.852 31.700 -0.007 0.000 0.787 44 S N -1.422 114.300 115.700 0.035 0.000 2.383 44 S HA -0.177 4.289 4.470 -0.008 0.000 0.229 44 S C 1.880 176.535 174.600 0.091 0.000 1.030 44 S CA 1.343 59.587 58.200 0.074 0.000 1.002 44 S CB -1.291 61.944 63.200 0.058 0.000 0.829 44 S HN 0.063 nan 8.310 nan 0.000 0.467 45 I N 2.605 123.222 120.570 0.078 0.000 2.927 45 I HA 0.039 4.205 4.170 -0.008 0.000 0.268 45 I C 2.347 178.577 176.117 0.187 0.000 1.153 45 I CA 1.393 62.772 61.300 0.130 0.000 1.459 45 I CB -0.629 37.430 38.000 0.098 0.000 1.149 45 I HN 0.509 nan 8.210 nan 0.000 0.443 46 T N -2.232 112.393 114.554 0.118 0.000 2.904 46 T HA -0.132 4.214 4.350 -0.008 0.000 0.267 46 T C 2.036 176.786 174.700 0.083 0.000 1.059 46 T CA 1.394 63.574 62.100 0.133 0.000 1.137 46 T CB -1.499 67.437 68.868 0.115 0.000 0.879 46 T HN 0.368 nan 8.240 nan 0.000 0.467 47 c N 0.604 119.184 118.600 -0.033 0.000 2.446 47 c HA 0.120 4.685 4.570 -0.008 0.000 0.279 47 c C 2.334 176.272 174.090 -0.254 0.000 1.366 47 c CA 0.002 56.191 56.329 -0.234 0.000 1.763 47 c CB -1.709 40.444 42.510 -0.595 0.000 1.929 47 c HN 0.670 nan 8.230 nan 0.000 0.509 48 Y N 1.758 121.962 120.300 -0.160 0.000 2.181 48 Y HA -0.195 4.350 4.550 -0.007 0.000 0.288 48 Y C 2.336 178.279 175.900 0.073 0.000 1.146 48 Y CA 1.690 59.821 58.100 0.051 0.000 1.164 48 Y CB -0.516 38.004 38.460 0.100 0.000 0.982 48 Y HN 0.256 nan 8.280 nan 0.000 0.515 49 M N -1.321 118.270 119.600 -0.015 0.000 2.132 49 M HA -0.194 4.281 4.480 -0.008 0.000 0.263 49 M C 2.090 178.333 176.300 -0.095 0.000 1.065 49 M CA 2.069 57.311 55.300 -0.096 0.000 1.122 49 M CB -0.732 31.933 32.600 0.107 0.000 1.365 49 M HN 0.456 nan 8.290 nan 0.000 0.411 50 Y N 0.308 120.556 120.300 -0.086 0.000 2.181 50 Y HA -0.297 4.248 4.550 -0.007 0.000 0.288 50 Y C 2.618 178.487 175.900 -0.051 0.000 1.146 50 Y CA 1.684 59.751 58.100 -0.055 0.000 1.164 50 Y CB -0.761 37.675 38.460 -0.039 0.000 0.982 50 Y HN 0.343 nan 8.280 nan 0.000 0.515 51 c N -0.013 118.459 118.600 -0.213 0.000 2.432 51 c HA -0.161 4.405 4.570 -0.008 0.000 0.277 51 c C 2.726 176.673 174.090 -0.240 0.000 1.249 51 c CA 1.304 57.518 56.329 -0.191 0.000 1.725 51 c CB -1.729 40.859 42.510 0.130 0.000 2.028 51 c HN 0.729 nan 8.230 nan 0.000 0.477 52 L N 0.861 121.896 121.223 -0.313 0.000 2.042 52 L HA -0.066 4.269 4.340 -0.008 0.000 0.210 52 L C 2.308 179.130 176.870 -0.080 0.000 1.076 52 L CA 1.954 56.660 54.840 -0.223 0.000 0.749 52 L CB -0.758 41.036 42.059 -0.441 0.000 0.893 52 L HN 0.396 nan 8.230 nan 0.000 0.432 53 L N -0.859 120.251 121.223 -0.188 0.000 2.093 53 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 53 L C 2.603 179.413 176.870 -0.101 0.000 1.085 53 L CA 1.230 55.990 54.840 -0.133 0.000 0.755 53 L CB -0.721 41.252 42.059 -0.145 0.000 0.904 53 L HN 0.359 nan 8.230 nan 0.000 0.435 54 E N 0.820 120.861 120.200 -0.266 0.000 2.107 54 E HA -0.182 4.163 4.350 -0.008 0.000 0.191 54 E C 2.183 178.720 176.600 -0.105 0.000 0.982 54 E CA 1.217 57.462 56.400 -0.259 0.000 0.809 54 E CB 0.132 29.524 29.700 -0.514 0.000 0.756 54 E HN 0.405 nan 8.360 nan 0.000 0.459 55 A N -0.077 122.705 122.820 -0.064 0.000 1.972 55 A HA -0.128 4.188 4.320 -0.008 0.000 0.219 55 A C 1.737 179.247 177.584 -0.123 0.000 1.169 55 A CA 0.956 52.953 52.037 -0.067 0.000 0.635 55 A CB -0.705 18.275 19.000 -0.033 0.000 0.810 55 A HN 0.270 nan 8.150 nan 0.000 0.446 56 F N -0.346 119.543 119.950 -0.103 0.000 2.732 56 F HA 0.170 4.693 4.527 -0.006 0.000 0.303 56 F C 1.253 177.008 175.800 -0.075 0.000 1.110 56 F CA 0.644 58.595 58.000 -0.081 0.000 1.355 56 F CB 0.168 39.117 39.000 -0.084 0.000 1.081 56 F HN 0.131 nan 8.300 nan 0.000 0.565 57 S N 0.038 115.768 115.700 0.050 0.000 3.380 57 S HA -0.229 4.237 4.470 -0.008 0.000 0.300 57 S C 1.308 175.922 174.600 0.022 0.000 1.255 57 S CA 0.568 58.777 58.200 0.015 0.000 0.963 57 S CB -1.801 61.398 63.200 -0.001 0.000 1.106 57 S HN 0.426 nan 8.310 nan 0.000 0.629 58 L N -0.055 121.187 121.223 0.030 0.000 2.313 58 L HA 0.100 4.435 4.340 -0.008 0.000 0.214 58 L C 1.010 177.877 176.870 -0.006 0.000 1.119 58 L CA 1.000 55.841 54.840 0.001 0.000 0.809 58 L CB -0.071 41.972 42.059 -0.027 0.000 0.933 58 L HN 0.476 nan 8.230 nan 0.000 0.449 59 V N -4.432 115.475 119.914 -0.011 0.000 3.130 59 V HA 0.570 4.685 4.120 -0.008 0.000 0.310 59 V C -1.077 175.036 176.094 0.031 0.000 1.158 59 V CA -1.193 61.120 62.300 0.021 0.000 1.029 59 V CB 1.902 33.758 31.823 0.055 0.000 1.057 59 V HN 0.078 nan 8.190 nan 0.000 0.436 60 D N 0.388 120.835 120.400 0.079 0.000 2.539 60 D HA 0.265 4.900 4.640 -0.008 0.000 0.276 60 D C 0.576 176.978 176.300 0.169 0.000 1.206 60 D CA 0.097 54.148 54.000 0.085 0.000 1.081 60 D CB 0.398 41.234 40.800 0.060 0.000 1.142 60 D HN 0.689 nan 8.370 nan 0.000 0.595 61 D N -1.363 119.123 120.400 0.143 0.000 2.392 61 D HA -0.124 4.511 4.640 -0.008 0.000 0.228 61 D C 0.326 176.704 176.300 0.131 0.000 1.003 61 D CA 0.577 54.688 54.000 0.186 0.000 0.917 61 D CB -0.140 40.727 40.800 0.113 0.000 0.890 61 D HN 0.372 nan 8.370 nan 0.000 0.532 62 E N -0.479 119.786 120.200 0.108 0.000 2.660 62 E HA 0.334 4.679 4.350 -0.008 0.000 0.216 62 E C 0.675 177.306 176.600 0.053 0.000 0.986 62 E CA 0.104 56.527 56.400 0.040 0.000 1.037 62 E CB 0.638 30.356 29.700 0.029 0.000 1.041 62 E HN 0.292 nan 8.360 nan 0.000 0.480 63 A N 1.593 124.521 122.820 0.179 0.000 2.832 63 A HA -0.212 4.103 4.320 -0.008 0.000 0.280 63 A C 0.008 177.658 177.584 0.110 0.000 1.464 63 A CA 0.577 52.741 52.037 0.213 0.000 0.804 63 A CB -2.161 16.917 19.000 0.131 0.000 1.020 63 A HN 0.249 nan 8.150 nan 0.000 0.563 64 N N -0.161 118.589 118.700 0.084 0.000 2.497 64 N HA 0.362 5.097 4.740 -0.008 0.000 0.271 64 N C 0.126 175.665 175.510 0.048 0.000 1.142 64 N CA 0.120 53.201 53.050 0.053 0.000 0.965 64 N CB 1.279 39.789 38.487 0.039 0.000 1.077 64 N HN 0.234 nan 8.380 nan 0.000 0.462 65 V N 1.650 121.583 119.914 0.031 0.000 2.583 65 V HA 0.001 4.116 4.120 -0.008 0.000 0.287 65 V C 0.601 176.700 176.094 0.008 0.000 1.051 65 V CA -0.433 61.877 62.300 0.017 0.000 1.010 65 V CB 1.231 33.057 31.823 0.005 0.000 0.988 65 V HN 0.542 nan 8.190 nan 0.000 0.478 66 D N 3.716 124.118 120.400 0.003 0.000 2.411 66 D HA 0.141 4.776 4.640 -0.008 0.000 0.225 66 D C 1.106 177.398 176.300 -0.012 0.000 1.156 66 D CA -0.077 53.922 54.000 -0.002 0.000 0.874 66 D CB 0.991 41.791 40.800 -0.000 0.000 1.034 66 D HN 0.638 nan 8.370 nan 0.000 0.502 67 E N 2.141 122.333 120.200 -0.013 0.000 2.077 67 E HA -0.168 4.178 4.350 -0.008 0.000 0.193 67 E C 0.753 177.337 176.600 -0.027 0.000 0.989 67 E CA 0.890 57.277 56.400 -0.022 0.000 0.800 67 E CB 0.307 29.996 29.700 -0.018 0.000 0.746 67 E HN 0.516 nan 8.360 nan 0.000 0.452 68 D N 0.743 121.131 120.400 -0.021 0.000 2.144 68 D HA -0.110 4.525 4.640 -0.008 0.000 0.199 68 D C 1.990 178.274 176.300 -0.025 0.000 0.984 68 D CA 0.803 54.789 54.000 -0.023 0.000 0.834 68 D CB -0.149 40.641 40.800 -0.016 0.000 0.955 68 D HN 0.178 nan 8.370 nan 0.000 0.465 69 I N 0.292 120.850 120.570 -0.020 0.000 2.353 69 I HA -0.191 3.974 4.170 -0.008 0.000 0.248 69 I C 2.466 178.563 176.117 -0.033 0.000 1.119 69 I CA 0.589 61.879 61.300 -0.017 0.000 1.417 69 I CB -0.063 37.936 38.000 -0.003 0.000 1.078 69 I HN -0.031 nan 8.210 nan 0.000 0.421 70 M N 0.431 120.004 119.600 -0.045 0.000 2.099 70 M HA -0.199 4.276 4.480 -0.008 0.000 0.262 70 M C 2.260 178.502 176.300 -0.097 0.000 1.067 70 M CA 1.872 57.127 55.300 -0.075 0.000 1.124 70 M CB -0.007 32.550 32.600 -0.072 0.000 1.353 70 M HN 0.154 nan 8.290 nan 0.000 0.410 71 L N -0.429 120.747 121.223 -0.080 0.000 2.127 71 L HA -0.142 4.194 4.340 -0.008 0.000 0.211 71 L C 2.483 179.302 176.870 -0.085 0.000 1.089 71 L CA 1.208 55.995 54.840 -0.087 0.000 0.757 71 L CB -1.236 40.785 42.059 -0.063 0.000 0.899 71 L HN 0.508 nan 8.230 nan 0.000 0.434 72 G N -0.249 108.513 108.800 -0.063 0.000 2.470 72 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.220 72 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.220 72 G C 1.613 176.477 174.900 -0.061 0.000 1.121 72 G CA 0.301 45.371 45.100 -0.051 0.000 0.766 72 G HN 0.266 nan 8.290 nan 0.000 0.553 73 L N -0.468 120.702 121.223 -0.088 0.000 2.217 73 L HA 0.202 4.538 4.340 -0.008 0.000 0.211 73 L C 0.969 177.753 176.870 -0.144 0.000 1.107 73 L CA 0.213 54.987 54.840 -0.110 0.000 0.783 73 L CB -0.112 41.853 42.059 -0.156 0.000 0.919 73 L HN 0.128 nan 8.230 nan 0.000 0.442 74 L N -0.093 121.029 121.223 -0.170 0.000 2.344 74 L HA 0.384 4.719 4.340 -0.008 0.000 0.272 74 L C -2.016 174.776 176.870 -0.130 0.000 1.035 74 L CA -2.115 52.597 54.840 -0.212 0.000 0.807 74 L CB 0.921 42.803 42.059 -0.295 0.000 1.237 74 L HN -0.184 nan 8.230 nan 0.000 0.442 75 P HA 0.052 nan 4.420 nan 0.000 0.272 75 P C -0.365 176.903 177.300 -0.053 0.000 1.240 75 P CA -0.324 62.740 63.100 -0.058 0.000 0.791 75 P CB 0.836 32.516 31.700 -0.033 0.000 0.978 76 D N 0.006 120.385 120.400 -0.034 0.000 2.221 76 D HA -0.154 4.481 4.640 -0.008 0.000 0.204 76 D C 1.806 178.091 176.300 -0.025 0.000 0.982 76 D CA 1.354 55.336 54.000 -0.029 0.000 0.857 76 D CB -0.080 40.709 40.800 -0.019 0.000 0.934 76 D HN 0.358 nan 8.370 nan 0.000 0.475 77 Q N -0.464 119.325 119.800 -0.019 0.000 2.369 77 Q HA 0.058 4.393 4.340 -0.008 0.000 0.206 77 Q C 2.005 177.999 176.000 -0.011 0.000 0.963 77 Q CA 0.341 56.139 55.803 -0.008 0.000 0.894 77 Q CB 0.304 29.044 28.738 0.004 0.000 0.965 77 Q HN 0.384 nan 8.270 nan 0.000 0.475 78 L N 0.158 121.362 121.223 -0.032 0.000 2.693 78 L HA 0.037 4.372 4.340 -0.008 0.000 0.235 78 L C 1.979 178.811 176.870 -0.062 0.000 1.127 78 L CA -0.074 54.739 54.840 -0.045 0.000 0.914 78 L CB 0.184 42.187 42.059 -0.092 0.000 1.193 78 L HN 0.002 nan 8.230 nan 0.000 0.502 79 Q N 0.667 120.433 119.800 -0.056 0.000 2.077 79 Q HA -0.275 4.060 4.340 -0.008 0.000 0.206 79 Q C 1.775 177.751 176.000 -0.040 0.000 0.989 79 Q CA 1.861 57.631 55.803 -0.055 0.000 0.853 79 Q CB -0.110 28.603 28.738 -0.042 0.000 0.907 79 Q HN 0.573 nan 8.270 nan 0.000 0.418 80 E N 0.013 120.198 120.200 -0.026 0.000 2.072 80 E HA -0.117 4.229 4.350 -0.008 0.000 0.191 80 E C 2.213 178.806 176.600 -0.012 0.000 0.985 80 E CA 0.452 56.842 56.400 -0.016 0.000 0.801 80 E CB 0.003 29.698 29.700 -0.009 0.000 0.750 80 E HN 0.243 nan 8.360 nan 0.000 0.452 81 R N 0.392 120.887 120.500 -0.009 0.000 2.083 81 R HA -0.134 4.201 4.340 -0.008 0.000 0.237 81 R C 2.405 178.699 176.300 -0.009 0.000 1.137 81 R CA 1.188 57.289 56.100 0.002 0.000 0.951 81 R CB -0.380 29.932 30.300 0.020 0.000 0.851 81 R HN 0.111 nan 8.270 nan 0.000 0.434 82 A N 0.988 123.785 122.820 -0.039 0.000 1.883 82 A HA -0.267 4.049 4.320 -0.008 0.000 0.217 82 A C 2.128 179.687 177.584 -0.041 0.000 1.186 82 A CA 1.642 53.642 52.037 -0.060 0.000 0.624 82 A CB -0.521 18.412 19.000 -0.111 0.000 0.822 82 A HN 0.238 nan 8.150 nan 0.000 0.444 83 Q N 0.055 119.834 119.800 -0.035 0.000 2.181 83 Q HA -0.131 4.205 4.340 -0.008 0.000 0.205 83 Q C 2.200 178.192 176.000 -0.014 0.000 0.980 83 Q CA 2.096 57.885 55.803 -0.025 0.000 0.862 83 Q CB -0.478 28.247 28.738 -0.022 0.000 0.905 83 Q HN 0.603 nan 8.270 nan 0.000 0.429 84 S N -1.656 114.039 115.700 -0.009 0.000 2.387 84 S HA -0.051 4.415 4.470 -0.008 0.000 0.226 84 S C 1.794 176.396 174.600 0.003 0.000 1.026 84 S CA 1.011 59.210 58.200 -0.001 0.000 0.972 84 S CB -0.237 62.965 63.200 0.004 0.000 0.814 84 S HN 0.285 nan 8.310 nan 0.000 0.477 85 V N 2.152 122.068 119.914 0.004 0.000 2.343 85 V HA -0.150 3.965 4.120 -0.008 0.000 0.247 85 V C 2.463 178.558 176.094 0.002 0.000 1.051 85 V CA 2.129 64.435 62.300 0.009 0.000 1.036 85 V CB -0.601 31.231 31.823 0.016 0.000 0.654 85 V HN 0.533 nan 8.190 nan 0.000 0.451 86 M N 0.188 119.783 119.600 -0.009 0.000 2.279 86 M HA -0.061 4.415 4.480 -0.008 0.000 0.264 86 M C 2.071 178.368 176.300 -0.005 0.000 1.062 86 M CA 1.773 57.066 55.300 -0.011 0.000 1.099 86 M CB -0.612 31.975 32.600 -0.020 0.000 1.394 86 M HN 0.472 nan 8.290 nan 0.000 0.426 87 G N -0.107 108.691 108.800 -0.003 0.000 2.623 87 G HA2 -0.091 3.864 3.960 -0.008 0.000 0.214 87 G HA3 -0.091 3.864 3.960 -0.008 0.000 0.214 87 G C 1.615 176.516 174.900 0.003 0.000 1.138 87 G CA 0.282 45.382 45.100 -0.001 0.000 0.794 87 G HN 0.375 nan 8.290 nan 0.000 0.535 88 K N -0.822 119.581 120.400 0.005 0.000 2.284 88 K HA 0.127 4.443 4.320 -0.008 0.000 0.198 88 K C 1.513 178.117 176.600 0.008 0.000 1.048 88 K CA 0.366 56.657 56.287 0.007 0.000 0.987 88 K CB 0.267 32.774 32.500 0.010 0.000 0.800 88 K HN 0.292 nan 8.250 nan 0.000 0.486 89 c N 0.455 119.059 118.600 0.007 0.000 3.228 89 c HA 0.382 4.947 4.570 -0.008 0.000 0.290 89 c C 0.389 174.484 174.090 0.007 0.000 1.301 89 c CA -0.613 55.721 56.329 0.008 0.000 1.703 89 c CB -0.160 42.356 42.510 0.010 0.000 2.141 89 c HN 0.194 nan 8.230 nan 0.000 0.656 90 L N 2.055 123.281 121.223 0.005 0.000 2.333 90 L HA 0.515 4.851 4.340 -0.008 0.000 0.269 90 L C -2.057 174.817 176.870 0.006 0.000 1.010 90 L CA -1.385 53.459 54.840 0.006 0.000 0.818 90 L CB 1.133 43.194 42.059 0.002 0.000 1.306 90 L HN -0.028 nan 8.230 nan 0.000 0.430 91 P HA 0.146 nan 4.420 nan 0.000 0.274 91 P C -0.439 176.869 177.300 0.015 0.000 1.237 91 P CA -0.351 62.756 63.100 0.011 0.000 0.793 91 P CB 0.485 32.192 31.700 0.011 0.000 0.977 92 T N -1.644 112.922 114.554 0.019 0.000 2.802 92 T HA 0.461 4.807 4.350 -0.008 0.000 0.305 92 T C 0.237 174.950 174.700 0.022 0.000 1.053 92 T CA -0.415 61.700 62.100 0.024 0.000 1.058 92 T CB 0.041 68.930 68.868 0.035 0.000 0.988 92 T HN 0.697 nan 8.240 nan 0.000 0.539 93 S N -0.614 115.101 115.700 0.025 0.000 2.542 93 S HA 0.792 5.258 4.470 -0.008 0.000 0.276 93 S C -0.397 174.221 174.600 0.029 0.000 1.148 93 S CA -0.302 57.911 58.200 0.022 0.000 0.886 93 S CB 1.400 64.611 63.200 0.019 0.000 1.109 93 S HN 1.988 nan 8.310 nan 0.000 0.458 94 G N 0.969 109.782 108.800 0.022 0.000 2.327 94 G HA2 0.427 4.383 3.960 -0.008 0.000 0.291 94 G HA3 0.427 4.383 3.960 -0.008 0.000 0.291 94 G C 0.352 175.257 174.900 0.008 0.000 1.290 94 G CA 0.115 45.231 45.100 0.027 0.000 0.857 94 G HN 1.658 nan 8.290 nan 0.000 0.520 95 S N -0.922 114.781 115.700 0.004 0.000 2.414 95 S HA 0.270 4.735 4.470 -0.008 0.000 0.227 95 S C 0.639 175.225 174.600 -0.023 0.000 1.022 95 S CA 1.951 60.146 58.200 -0.008 0.000 0.958 95 S CB -0.313 62.881 63.200 -0.009 0.000 0.797 95 S HN 1.269 nan 8.310 nan 0.000 0.493 96 D N -1.037 119.341 120.400 -0.036 0.000 2.677 96 D HA 0.364 4.999 4.640 -0.008 0.000 0.298 96 D C 0.049 176.282 176.300 -0.111 0.000 1.250 96 D CA -0.895 53.062 54.000 -0.071 0.000 0.888 96 D CB -0.126 40.630 40.800 -0.072 0.000 1.397 96 D HN -0.215 nan 8.370 nan 0.000 0.461 97 N N -0.367 118.203 118.700 -0.216 0.000 2.091 97 N HA -0.163 4.573 4.740 -0.008 0.000 0.193 97 N C 1.516 176.858 175.510 -0.280 0.000 1.021 97 N CA 1.599 54.410 53.050 -0.398 0.000 0.862 97 N CB -0.697 37.244 38.487 -0.910 0.000 1.018 97 N HN 0.538 nan 8.380 nan 0.000 0.429 98 c N -0.045 118.438 118.600 -0.195 0.000 2.440 98 c HA -0.003 4.562 4.570 -0.008 0.000 0.278 98 c C 2.510 176.623 174.090 0.037 0.000 1.295 98 c CA 0.265 56.565 56.329 -0.049 0.000 1.738 98 c CB -1.426 41.048 42.510 -0.059 0.000 1.987 98 c HN 0.532 nan 8.230 nan 0.000 0.492 99 N N 0.696 119.408 118.700 0.019 0.000 2.300 99 N HA -0.071 4.665 4.740 -0.008 0.000 0.179 99 N C 1.677 177.260 175.510 0.122 0.000 1.016 99 N CA 1.036 54.134 53.050 0.080 0.000 0.876 99 N CB -0.164 38.343 38.487 0.034 0.000 0.979 99 N HN 0.429 nan 8.380 nan 0.000 0.432 100 K N -0.094 120.342 120.400 0.061 0.000 2.063 100 K HA -0.069 4.246 4.320 -0.008 0.000 0.208 100 K C 1.372 178.025 176.600 0.087 0.000 1.048 100 K CA 0.932 57.255 56.287 0.060 0.000 0.928 100 K CB 0.001 32.517 32.500 0.026 0.000 0.713 100 K HN 0.241 nan 8.250 nan 0.000 0.442 101 I N -0.071 120.568 120.570 0.114 0.000 2.500 101 I HA -0.195 3.970 4.170 -0.008 0.000 0.252 101 I C 2.158 178.360 176.117 0.140 0.000 1.142 101 I CA 1.048 62.426 61.300 0.130 0.000 1.451 101 I CB -0.980 37.123 38.000 0.172 0.000 1.093 101 I HN 0.147 nan 8.210 nan 0.000 0.430 102 Y N 2.625 122.962 120.300 0.062 0.000 2.114 102 Y HA -0.254 4.291 4.550 -0.008 0.000 0.284 102 Y C 2.262 178.197 175.900 0.059 0.000 1.143 102 Y CA 2.136 60.272 58.100 0.061 0.000 1.135 102 Y CB -0.679 37.805 38.460 0.039 0.000 0.980 102 Y HN 0.239 nan 8.280 nan 0.000 0.499 103 N N -0.097 118.610 118.700 0.013 0.000 2.223 103 N HA -0.192 4.543 4.740 -0.008 0.000 0.185 103 N C 1.673 177.133 175.510 -0.083 0.000 1.016 103 N CA 1.052 54.060 53.050 -0.070 0.000 0.863 103 N CB -0.259 38.263 38.487 0.057 0.000 0.983 103 N HN 0.340 nan 8.380 nan 0.000 0.429 104 L N 1.112 122.322 121.223 -0.021 0.000 2.056 104 L HA 0.026 4.362 4.340 -0.008 0.000 0.207 104 L C 2.162 179.038 176.870 0.009 0.000 1.078 104 L CA 1.330 56.171 54.840 0.002 0.000 0.749 104 L CB -0.687 41.389 42.059 0.028 0.000 0.901 104 L HN 0.065 nan 8.230 nan 0.000 0.433 105 A N -0.464 122.364 122.820 0.013 0.000 1.902 105 A HA -0.251 4.065 4.320 -0.008 0.000 0.217 105 A C 2.452 180.066 177.584 0.050 0.000 1.181 105 A CA 1.924 54.038 52.037 0.128 0.000 0.623 105 A CB -0.627 18.485 19.000 0.186 0.000 0.818 105 A HN 0.504 nan 8.150 nan 0.000 0.443 106 K N -0.661 119.612 120.400 -0.211 0.000 2.057 106 K HA -0.189 4.127 4.320 -0.008 0.000 0.207 106 K C 2.122 178.666 176.600 -0.094 0.000 1.049 106 K CA 1.588 57.727 56.287 -0.247 0.000 0.931 106 K CB -0.511 31.703 32.500 -0.477 0.000 0.714 106 K HN 0.522 nan 8.250 nan 0.000 0.440 107 c N 0.243 118.806 118.600 -0.061 0.000 2.425 107 c HA -0.042 4.523 4.570 -0.008 0.000 0.277 107 c C 2.412 176.524 174.090 0.037 0.000 1.280 107 c CA 0.734 57.057 56.329 -0.010 0.000 1.744 107 c CB -0.670 41.837 42.510 -0.006 0.000 1.989 107 c HN 0.375 nan 8.230 nan 0.000 0.491 108 V N 0.753 120.716 119.914 0.081 0.000 2.358 108 V HA -0.251 3.864 4.120 -0.008 0.000 0.246 108 V C 2.531 178.754 176.094 0.215 0.000 1.047 108 V CA 2.389 64.775 62.300 0.144 0.000 1.035 108 V CB -0.998 30.926 31.823 0.168 0.000 0.658 108 V HN 0.707 nan 8.190 nan 0.000 0.452 109 Q N 0.642 120.587 119.800 0.242 0.000 2.050 109 Q HA -0.265 4.070 4.340 -0.008 0.000 0.202 109 Q C 2.242 178.279 176.000 0.063 0.000 0.980 109 Q CA 2.298 58.195 55.803 0.157 0.000 0.840 109 Q CB -0.160 28.523 28.738 -0.092 0.000 0.898 109 Q HN 0.879 nan 8.270 nan 0.000 0.424 110 E N -0.881 119.334 120.200 0.026 0.000 2.216 110 E HA -0.050 4.295 4.350 -0.008 0.000 0.192 110 E C 1.851 178.468 176.600 0.028 0.000 0.988 110 E CA 1.059 57.465 56.400 0.011 0.000 0.834 110 E CB -0.002 29.694 29.700 -0.007 0.000 0.772 110 E HN 0.139 nan 8.360 nan 0.000 0.479 111 S N 0.575 116.302 115.700 0.044 0.000 2.406 111 S HA 0.074 4.539 4.470 -0.008 0.000 0.228 111 S C 1.060 175.694 174.600 0.057 0.000 1.020 111 S CA 0.880 59.107 58.200 0.045 0.000 0.965 111 S CB 0.217 63.444 63.200 0.045 0.000 0.798 111 S HN 0.468 nan 8.310 nan 0.000 0.488 112 A N 1.415 124.286 122.820 0.084 0.000 3.266 112 A HA 0.479 4.794 4.320 -0.008 0.000 0.310 112 A C -2.106 175.539 177.584 0.102 0.000 1.066 112 A CA -0.964 51.130 52.037 0.095 0.000 0.839 112 A CB 0.598 19.675 19.000 0.128 0.000 1.192 112 A HN 0.126 nan 8.150 nan 0.000 0.496 113 P HA -0.100 nan 4.420 nan 0.000 0.230 113 P C 0.285 177.606 177.300 0.035 0.000 1.158 113 P CA 1.130 64.255 63.100 0.043 0.000 0.769 113 P CB 0.240 31.948 31.700 0.014 0.000 0.807 114 D N 0.103 120.525 120.400 0.037 0.000 2.305 114 D HA -0.014 4.621 4.640 -0.008 0.000 0.206 114 D C 1.035 177.339 176.300 0.006 0.000 0.974 114 D CA 0.377 54.387 54.000 0.017 0.000 0.871 114 D CB -0.507 40.302 40.800 0.014 0.000 0.947 114 D HN 0.156 nan 8.370 nan 0.000 0.516 115 V N -4.269 115.656 119.914 0.018 0.000 2.823 115 V HA 0.626 4.741 4.120 -0.008 0.000 0.312 115 V C -1.316 174.806 176.094 0.047 0.000 1.072 115 V CA -1.164 61.092 62.300 -0.075 0.000 0.937 115 V CB 2.843 34.547 31.823 -0.199 0.000 1.013 115 V HN 0.254 nan 8.190 nan 0.000 0.430 116 W N 4.821 125.927 121.300 -0.323 0.000 2.756 116 W HA 0.644 5.300 4.660 -0.006 0.000 0.333 116 W C -2.426 173.913 176.519 -0.299 0.000 1.025 116 W CA -0.905 56.316 57.345 -0.208 0.000 1.246 116 W CB 2.082 31.478 29.460 -0.106 0.000 1.358 116 W HN 0.621 nan 8.180 nan 0.000 0.444 117 F N 5.755 125.305 119.950 -0.667 0.000 2.391 117 F HA 0.339 4.862 4.527 -0.007 0.000 0.359 117 F C 0.670 176.071 175.800 -0.666 0.000 1.122 117 F CA -0.462 57.225 58.000 -0.521 0.000 1.120 117 F CB 1.032 39.804 39.000 -0.379 0.000 1.142 117 F HN 0.116 nan 8.300 nan 0.000 0.483 118 V N 3.230 123.010 119.914 -0.223 0.000 2.864 118 V HA 0.676 4.792 4.120 -0.008 0.000 0.314 118 V C -0.254 175.778 176.094 -0.103 0.000 1.073 118 V CA -0.951 61.243 62.300 -0.177 0.000 0.956 118 V CB 1.797 33.589 31.823 -0.051 0.000 1.023 118 V HN 0.638 nan 8.190 nan 0.000 0.435 119 I N 0.000 120.494 120.570 -0.127 0.000 2.984 119 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 119 I CA 0.000 61.212 61.300 -0.146 0.000 1.566 119 I CB 0.000 37.802 38.000 -0.330 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494