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 3cz0_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 0.000 176.522 176.519 0.005 0.000 1.175 4 W CA 0.000 57.348 57.345 0.005 0.000 1.226 4 W CB 0.000 29.462 29.460 0.004 0.000 1.126 5 V N 3.021 123.021 119.914 0.143 0.000 2.572 5 V HA 0.140 4.257 4.120 -0.005 0.000 0.291 5 V C -1.082 175.067 176.094 0.092 0.000 1.039 5 V CA -0.525 61.836 62.300 0.102 0.000 1.055 5 V CB 0.121 31.978 31.823 0.056 0.000 0.969 5 V HN -0.111 nan 8.190 nan 0.000 0.482 6 P HA 0.245 nan 4.420 nan 0.000 0.269 6 P C -2.407 174.922 177.300 0.048 0.000 1.215 6 P CA -1.004 62.134 63.100 0.064 0.000 0.780 6 P CB -0.359 31.367 31.700 0.045 0.000 0.898 7 P HA 0.088 nan 4.420 nan 0.000 0.271 7 P C -0.231 177.086 177.300 0.028 0.000 1.218 7 P CA -0.138 62.995 63.100 0.056 0.000 0.780 7 P CB 0.627 32.371 31.700 0.072 0.000 0.901 8 E N 1.199 121.412 120.200 0.020 0.000 2.376 8 E HA 0.179 4.526 4.350 -0.005 0.000 0.266 8 E C -0.900 175.632 176.600 -0.114 0.000 1.009 8 E CA -0.480 55.855 56.400 -0.108 0.000 0.902 8 E CB 0.478 30.066 29.700 -0.187 0.000 0.972 8 E HN 0.120 nan 8.360 nan 0.000 0.439 9 V N 6.063 125.862 119.914 -0.192 0.000 2.370 9 V HA 0.276 4.393 4.120 -0.005 0.000 0.279 9 V C -0.533 175.437 176.094 -0.206 0.000 1.029 9 V CA -0.463 61.792 62.300 -0.075 0.000 0.870 9 V CB 0.511 32.318 31.823 -0.027 0.000 0.984 9 V HN 0.537 nan 8.190 nan 0.000 0.451 10 F N 2.655 122.613 119.950 0.013 0.000 2.415 10 F HA 0.377 4.902 4.527 -0.004 0.000 0.348 10 F C 0.499 176.310 175.800 0.018 0.000 1.119 10 F CA -0.552 57.456 58.000 0.014 0.000 1.069 10 F CB 1.285 40.289 39.000 0.007 0.000 1.124 10 F HN 0.422 nan 8.300 nan 0.000 0.472 11 D N 4.763 125.260 120.400 0.162 0.000 2.411 11 D HA 0.159 4.795 4.640 -0.005 0.000 0.225 11 D C 0.962 177.345 176.300 0.138 0.000 1.156 11 D CA 0.110 54.182 54.000 0.120 0.000 0.874 11 D CB 0.760 41.608 40.800 0.080 0.000 1.034 11 D HN 0.535 nan 8.370 nan 0.000 0.502 12 L N 3.178 124.475 121.223 0.123 0.000 2.017 12 L HA -0.175 4.161 4.340 -0.005 0.000 0.208 12 L C 2.411 179.356 176.870 0.125 0.000 1.073 12 L CA 0.684 55.580 54.840 0.092 0.000 0.745 12 L CB -0.336 41.745 42.059 0.037 0.000 0.894 12 L HN 0.322 nan 8.230 nan 0.000 0.432 13 V N 0.349 120.370 119.914 0.178 0.000 2.287 13 V HA -0.342 3.775 4.120 -0.005 0.000 0.248 13 V C 2.818 179.019 176.094 0.178 0.000 1.053 13 V CA 1.971 64.414 62.300 0.237 0.000 1.027 13 V CB -0.973 30.967 31.823 0.195 0.000 0.646 13 V HN 0.506 nan 8.190 nan 0.000 0.447 14 A N -0.544 122.358 122.820 0.136 0.000 1.908 14 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 14 A C 2.198 179.858 177.584 0.126 0.000 1.181 14 A CA 1.832 53.941 52.037 0.120 0.000 0.627 14 A CB -0.461 18.594 19.000 0.092 0.000 0.818 14 A HN 0.561 nan 8.150 nan 0.000 0.445 15 E N 0.361 120.636 120.200 0.125 0.000 2.077 15 E HA -0.187 4.160 4.350 -0.005 0.000 0.193 15 E C 1.531 178.193 176.600 0.104 0.000 0.989 15 E CA 1.476 57.944 56.400 0.114 0.000 0.800 15 E CB -0.433 29.333 29.700 0.109 0.000 0.746 15 E HN 0.607 nan 8.360 nan 0.000 0.452 16 D N 0.743 121.211 120.400 0.113 0.000 2.117 16 D HA -0.090 4.546 4.640 -0.005 0.000 0.198 16 D C 1.892 178.287 176.300 0.160 0.000 0.982 16 D CA 0.887 54.955 54.000 0.113 0.000 0.828 16 D CB -0.133 40.761 40.800 0.156 0.000 0.967 16 D HN 0.161 nan 8.370 nan 0.000 0.464 17 K N 0.806 121.332 120.400 0.210 0.000 2.057 17 K HA -0.042 4.275 4.320 -0.005 0.000 0.207 17 K C 2.175 178.950 176.600 0.291 0.000 1.049 17 K CA 1.140 57.616 56.287 0.315 0.000 0.931 17 K CB -0.097 32.584 32.500 0.301 0.000 0.714 17 K HN 0.017 nan 8.250 nan 0.000 0.440 18 A N 1.781 124.711 122.820 0.182 0.000 1.902 18 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 18 A C 2.147 179.809 177.584 0.130 0.000 1.181 18 A CA 1.621 53.739 52.037 0.135 0.000 0.623 18 A CB -0.495 18.565 19.000 0.101 0.000 0.818 18 A HN 0.263 nan 8.150 nan 0.000 0.443 19 R N -0.784 119.788 120.500 0.119 0.000 2.075 19 R HA -0.143 4.194 4.340 -0.005 0.000 0.232 19 R C 2.115 178.488 176.300 0.120 0.000 1.126 19 R CA 1.973 58.127 56.100 0.090 0.000 0.963 19 R CB -0.691 29.644 30.300 0.059 0.000 0.858 19 R HN 0.531 nan 8.270 nan 0.000 0.435 20 c N 0.487 119.198 118.600 0.185 0.000 2.440 20 c HA 0.001 4.568 4.570 -0.005 0.000 0.278 20 c C 2.640 176.983 174.090 0.422 0.000 1.295 20 c CA 0.655 57.148 56.329 0.274 0.000 1.738 20 c CB -0.713 41.890 42.510 0.156 0.000 1.987 20 c HN 0.576 nan 8.230 nan 0.000 0.492 21 M N 0.526 120.365 119.600 0.398 0.000 2.117 21 M HA -0.137 4.340 4.480 -0.005 0.000 0.262 21 M C 2.335 178.723 176.300 0.147 0.000 1.065 21 M CA 1.656 57.104 55.300 0.248 0.000 1.114 21 M CB -0.523 32.136 32.600 0.098 0.000 1.361 21 M HN 0.298 nan 8.290 nan 0.000 0.408 22 S N 0.194 115.955 115.700 0.102 0.000 2.399 22 S HA -0.138 4.329 4.470 -0.005 0.000 0.231 22 S C 1.677 176.274 174.600 -0.004 0.000 1.022 22 S CA 1.198 59.425 58.200 0.045 0.000 0.983 22 S CB -0.340 62.883 63.200 0.037 0.000 0.803 22 S HN 0.491 nan 8.310 nan 0.000 0.480 23 E N -0.097 120.075 120.200 -0.046 0.000 2.208 23 E HA -0.064 4.283 4.350 -0.005 0.000 0.193 23 E C 0.989 177.297 176.600 -0.486 0.000 0.988 23 E CA 0.748 56.992 56.400 -0.259 0.000 0.828 23 E CB 0.066 29.588 29.700 -0.297 0.000 0.763 23 E HN 0.554 nan 8.360 nan 0.000 0.478 24 H N -1.542 117.593 119.070 0.108 0.000 2.784 24 H HA 0.221 4.774 4.556 -0.006 0.000 0.273 24 H C 0.885 176.259 175.328 0.076 0.000 1.112 24 H CA 0.606 56.717 56.048 0.105 0.000 1.162 24 H CB 1.368 31.222 29.762 0.154 0.000 1.586 24 H HN 0.231 nan 8.280 nan 0.000 0.548 25 G N 2.276 111.143 108.800 0.111 0.000 2.221 25 G HA2 -0.283 3.673 3.960 -0.005 0.000 0.265 25 G HA3 -0.283 3.673 3.960 -0.005 0.000 0.265 25 G C 0.147 175.088 174.900 0.069 0.000 1.041 25 G CA 0.646 45.790 45.100 0.073 0.000 0.807 25 G HN 0.324 nan 8.290 nan 0.000 0.502 26 T N 1.228 115.829 114.554 0.079 0.000 2.869 26 T HA 0.562 4.909 4.350 -0.005 0.000 0.295 26 T C 0.936 175.613 174.700 -0.038 0.000 0.987 26 T CA 0.438 62.545 62.100 0.012 0.000 1.109 26 T CB 1.531 70.375 68.868 -0.040 0.000 0.932 26 T HN 0.888 nan 8.240 nan 0.000 0.518 27 T N 0.515 115.037 114.554 -0.053 0.000 2.934 27 T HA 0.289 4.636 4.350 -0.005 0.000 0.283 27 T C 1.255 175.905 174.700 -0.082 0.000 1.005 27 T CA -0.806 61.264 62.100 -0.049 0.000 1.041 27 T CB 1.422 70.274 68.868 -0.027 0.000 1.042 27 T HN 0.394 nan 8.240 nan 0.000 0.505 28 Q N 1.394 121.160 119.800 -0.056 0.000 2.135 28 Q HA -0.017 4.320 4.340 -0.005 0.000 0.204 28 Q C 2.338 178.309 176.000 -0.047 0.000 0.981 28 Q CA 2.301 58.072 55.803 -0.054 0.000 0.856 28 Q CB -1.097 27.626 28.738 -0.026 0.000 0.902 28 Q HN 0.938 nan 8.270 nan 0.000 0.425 29 A N 0.054 122.853 122.820 -0.034 0.000 1.940 29 A HA -0.269 4.048 4.320 -0.005 0.000 0.219 29 A C 2.019 179.586 177.584 -0.028 0.000 1.176 29 A CA 1.766 53.788 52.037 -0.024 0.000 0.631 29 A CB -0.571 18.419 19.000 -0.017 0.000 0.814 29 A HN 0.578 nan 8.150 nan 0.000 0.446 30 Q N -0.823 118.949 119.800 -0.045 0.000 2.079 30 Q HA -0.063 4.274 4.340 -0.005 0.000 0.200 30 Q C 2.027 177.995 176.000 -0.055 0.000 0.974 30 Q CA 1.407 57.184 55.803 -0.044 0.000 0.840 30 Q CB -0.261 28.445 28.738 -0.055 0.000 0.898 30 Q HN 0.735 nan 8.270 nan 0.000 0.430 31 I N 1.078 121.575 120.570 -0.122 0.000 2.226 31 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 31 I C 1.533 177.651 176.117 0.001 0.000 1.100 31 I CA 1.014 62.243 61.300 -0.118 0.000 1.374 31 I CB -0.150 37.720 38.000 -0.218 0.000 1.057 31 I HN 0.133 nan 8.210 nan 0.000 0.413 32 D N 0.792 121.189 120.400 -0.005 0.000 2.117 32 D HA -0.183 4.454 4.640 -0.005 0.000 0.197 32 D C 1.765 178.084 176.300 0.032 0.000 0.987 32 D CA 1.208 55.220 54.000 0.020 0.000 0.829 32 D CB -0.397 40.407 40.800 0.007 0.000 0.961 32 D HN 0.297 nan 8.370 nan 0.000 0.460 33 D N 0.149 120.561 120.400 0.019 0.000 2.092 33 D HA -0.112 4.525 4.640 -0.005 0.000 0.193 33 D C 2.300 178.624 176.300 0.040 0.000 0.994 33 D CA 0.544 54.554 54.000 0.016 0.000 0.828 33 D CB -0.403 40.402 40.800 0.009 0.000 0.963 33 D HN 0.070 nan 8.370 nan 0.000 0.450 34 V N 1.498 121.468 119.914 0.093 0.000 2.407 34 V HA -0.199 3.918 4.120 -0.005 0.000 0.248 34 V C 1.644 177.931 176.094 0.322 0.000 1.055 34 V CA 1.662 64.078 62.300 0.192 0.000 1.049 34 V CB -0.377 31.603 31.823 0.262 0.000 0.662 34 V HN 0.069 nan 8.190 nan 0.000 0.455 35 D N -0.218 120.331 120.400 0.248 0.000 2.310 35 D HA -0.094 4.543 4.640 -0.005 0.000 0.212 35 D C 2.062 178.509 176.300 0.244 0.000 0.965 35 D CA 0.882 55.046 54.000 0.274 0.000 0.879 35 D CB -0.095 40.796 40.800 0.152 0.000 0.921 35 D HN 0.424 nan 8.370 nan 0.000 0.510 36 K N -0.782 119.686 120.400 0.114 0.000 2.393 36 K HA 0.188 4.505 4.320 -0.005 0.000 0.193 36 K C 1.028 177.550 176.600 -0.130 0.000 1.026 36 K CA 0.456 56.757 56.287 0.024 0.000 1.064 36 K CB 0.874 33.367 32.500 -0.011 0.000 0.833 36 K HN 0.097 nan 8.250 nan 0.000 0.521 37 G N 1.802 110.404 108.800 -0.331 0.000 2.141 37 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.231 37 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.231 37 G C -0.561 173.996 174.900 -0.573 0.000 0.984 37 G CA -0.533 43.993 45.100 -0.956 0.000 0.660 37 G HN 0.207 nan 8.290 nan 0.000 0.525 38 N N 0.693 119.227 118.700 -0.276 0.000 2.420 38 N HA 0.538 5.275 4.740 -0.005 0.000 0.249 38 N C 0.054 175.514 175.510 -0.084 0.000 1.033 38 N CA 0.123 53.079 53.050 -0.157 0.000 0.944 38 N CB 1.273 39.711 38.487 -0.082 0.000 1.113 38 N HN 0.354 nan 8.380 nan 0.000 0.502 39 L N 1.858 123.045 121.223 -0.059 0.000 2.329 39 L HA 0.656 4.993 4.340 -0.005 0.000 0.279 39 L C 0.105 177.096 176.870 0.202 0.000 1.014 39 L CA -1.135 53.757 54.840 0.087 0.000 0.814 39 L CB 1.755 43.832 42.059 0.029 0.000 1.257 39 L HN 0.181 nan 8.230 nan 0.000 0.424 40 V N -0.676 119.371 119.914 0.221 0.000 2.925 40 V HA 0.495 4.612 4.120 -0.005 0.000 0.311 40 V C -0.630 175.338 176.094 -0.211 0.000 1.104 40 V CA -0.838 61.499 62.300 0.060 0.000 0.954 40 V CB 2.039 33.859 31.823 -0.005 0.000 1.022 40 V HN 0.717 nan 8.190 nan 0.000 0.427 41 N N 2.189 120.508 118.700 -0.635 0.000 3.245 41 N HA 0.246 4.982 4.740 -0.005 0.000 0.296 41 N C -0.421 174.881 175.510 -0.346 0.000 1.254 41 N CA 0.016 52.528 53.050 -0.897 0.000 1.190 41 N CB -0.302 37.558 38.487 -1.044 0.000 1.460 41 N HN 0.894 nan 8.380 nan 0.000 0.538 42 E N 0.965 121.054 120.200 -0.185 0.000 2.185 42 E HA 0.213 4.560 4.350 -0.005 0.000 0.261 42 E C -1.871 174.709 176.600 -0.034 0.000 0.879 42 E CA -2.036 54.313 56.400 -0.085 0.000 0.756 42 E CB 1.804 31.474 29.700 -0.050 0.000 1.152 42 E HN 0.223 nan 8.360 nan 0.000 0.416 43 P HA -0.275 nan 4.420 nan 0.000 0.217 43 P C 1.457 178.777 177.300 0.033 0.000 1.151 43 P CA 1.474 64.574 63.100 0.001 0.000 0.849 43 P CB 0.171 31.875 31.700 0.007 0.000 0.787 44 S N -1.427 114.304 115.700 0.051 0.000 2.400 44 S HA -0.188 4.279 4.470 -0.005 0.000 0.232 44 S C 1.867 176.530 174.600 0.105 0.000 1.025 44 S CA 1.362 59.616 58.200 0.090 0.000 0.993 44 S CB -1.251 61.989 63.200 0.067 0.000 0.808 44 S HN 0.070 nan 8.310 nan 0.000 0.478 45 I N 2.347 122.967 120.570 0.084 0.000 2.927 45 I HA 0.036 4.203 4.170 -0.005 0.000 0.268 45 I C 2.405 178.636 176.117 0.190 0.000 1.153 45 I CA 1.359 62.736 61.300 0.128 0.000 1.459 45 I CB -0.500 37.551 38.000 0.085 0.000 1.149 45 I HN 0.490 nan 8.210 nan 0.000 0.443 46 T N -2.099 112.529 114.554 0.125 0.000 2.904 46 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 46 T C 2.036 176.789 174.700 0.088 0.000 1.059 46 T CA 1.484 63.669 62.100 0.142 0.000 1.137 46 T CB -1.496 67.447 68.868 0.126 0.000 0.879 46 T HN 0.376 nan 8.240 nan 0.000 0.467 47 c N 0.555 119.141 118.600 -0.024 0.000 2.435 47 c HA 0.106 4.673 4.570 -0.005 0.000 0.279 47 c C 2.337 176.241 174.090 -0.309 0.000 1.321 47 c CA 0.111 56.297 56.329 -0.239 0.000 1.752 47 c CB -1.694 40.496 42.510 -0.533 0.000 1.959 47 c HN 0.683 nan 8.230 nan 0.000 0.500 48 Y N 1.604 121.789 120.300 -0.190 0.000 2.128 48 Y HA -0.234 4.313 4.550 -0.005 0.000 0.284 48 Y C 2.416 178.341 175.900 0.042 0.000 1.154 48 Y CA 1.783 59.889 58.100 0.011 0.000 1.149 48 Y CB -0.509 38.001 38.460 0.084 0.000 0.976 48 Y HN 0.223 nan 8.280 nan 0.000 0.505 49 M N -1.185 118.428 119.600 0.021 0.000 2.086 49 M HA -0.235 4.242 4.480 -0.005 0.000 0.261 49 M C 2.168 178.417 176.300 -0.085 0.000 1.067 49 M CA 2.192 57.457 55.300 -0.058 0.000 1.116 49 M CB -0.801 31.884 32.600 0.142 0.000 1.348 49 M HN 0.500 nan 8.290 nan 0.000 0.407 50 Y N 0.388 120.637 120.300 -0.086 0.000 2.128 50 Y HA -0.341 4.206 4.550 -0.004 0.000 0.284 50 Y C 2.689 178.547 175.900 -0.071 0.000 1.154 50 Y CA 1.898 59.959 58.100 -0.065 0.000 1.149 50 Y CB -0.916 37.512 38.460 -0.053 0.000 0.976 50 Y HN 0.383 nan 8.280 nan 0.000 0.505 51 c N -0.095 118.326 118.600 -0.299 0.000 2.413 51 c HA -0.160 4.407 4.570 -0.005 0.000 0.276 51 c C 2.703 176.615 174.090 -0.296 0.000 1.248 51 c CA 1.315 57.470 56.329 -0.290 0.000 1.742 51 c CB -1.775 40.757 42.510 0.038 0.000 2.017 51 c HN 0.724 nan 8.230 nan 0.000 0.481 52 L N 0.474 121.494 121.223 -0.340 0.000 2.027 52 L HA 0.039 4.375 4.340 -0.005 0.000 0.206 52 L C 2.233 179.051 176.870 -0.087 0.000 1.074 52 L CA 1.823 56.524 54.840 -0.231 0.000 0.745 52 L CB -0.828 40.977 42.059 -0.424 0.000 0.898 52 L HN 0.224 nan 8.230 nan 0.000 0.433 53 L N -0.236 120.879 121.223 -0.179 0.000 2.079 53 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 53 L C 2.622 179.428 176.870 -0.108 0.000 1.081 53 L CA 1.672 56.442 54.840 -0.116 0.000 0.752 53 L CB -1.106 40.884 42.059 -0.114 0.000 0.896 53 L HN 0.403 nan 8.230 nan 0.000 0.433 54 E N -0.121 119.906 120.200 -0.289 0.000 2.107 54 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 54 E C 2.186 178.708 176.600 -0.130 0.000 0.982 54 E CA 1.106 57.343 56.400 -0.272 0.000 0.809 54 E CB 0.098 29.479 29.700 -0.531 0.000 0.756 54 E HN 0.405 nan 8.360 nan 0.000 0.459 55 A N -0.001 122.759 122.820 -0.100 0.000 1.978 55 A HA -0.144 4.173 4.320 -0.005 0.000 0.220 55 A C 1.781 179.267 177.584 -0.162 0.000 1.170 55 A CA 1.047 53.025 52.037 -0.099 0.000 0.636 55 A CB -0.756 18.205 19.000 -0.066 0.000 0.810 55 A HN 0.277 nan 8.150 nan 0.000 0.448 56 F N -0.163 119.722 119.950 -0.108 0.000 2.732 56 F HA 0.154 4.679 4.527 -0.004 0.000 0.303 56 F C 1.168 176.923 175.800 -0.075 0.000 1.110 56 F CA 0.738 58.688 58.000 -0.084 0.000 1.355 56 F CB 0.142 39.090 39.000 -0.086 0.000 1.081 56 F HN 0.139 nan 8.300 nan 0.000 0.565 57 S N 0.051 115.765 115.700 0.023 0.000 3.561 57 S HA -0.216 4.251 4.470 -0.005 0.000 0.318 57 S C 1.181 175.791 174.600 0.017 0.000 1.181 57 S CA 0.502 58.702 58.200 -0.000 0.000 0.916 57 S CB -1.892 61.298 63.200 -0.016 0.000 0.966 57 S HN 0.424 nan 8.310 nan 0.000 0.550 58 L N -0.153 121.085 121.223 0.026 0.000 2.375 58 L HA 0.192 4.529 4.340 -0.005 0.000 0.215 58 L C 0.981 177.853 176.870 0.004 0.000 1.108 58 L CA 0.905 55.750 54.840 0.009 0.000 0.830 58 L CB 0.160 42.216 42.059 -0.006 0.000 0.959 58 L HN 0.493 nan 8.230 nan 0.000 0.457 59 V N -4.399 115.516 119.914 0.002 0.000 3.078 59 V HA 0.544 4.660 4.120 -0.005 0.000 0.311 59 V C -1.121 175.002 176.094 0.048 0.000 1.138 59 V CA -1.143 61.181 62.300 0.040 0.000 1.007 59 V CB 1.973 33.852 31.823 0.093 0.000 1.045 59 V HN 0.088 nan 8.190 nan 0.000 0.432 60 D N 0.848 121.301 120.400 0.089 0.000 2.539 60 D HA 0.275 4.912 4.640 -0.005 0.000 0.280 60 D C 0.428 176.837 176.300 0.182 0.000 1.208 60 D CA 0.230 54.285 54.000 0.093 0.000 1.088 60 D CB 0.367 41.205 40.800 0.063 0.000 1.149 60 D HN 0.718 nan 8.370 nan 0.000 0.596 61 D N -1.707 118.783 120.400 0.149 0.000 2.336 61 D HA -0.031 4.606 4.640 -0.005 0.000 0.229 61 D C 0.209 176.579 176.300 0.117 0.000 1.061 61 D CA 0.233 54.355 54.000 0.204 0.000 0.875 61 D CB -0.125 40.758 40.800 0.138 0.000 0.904 61 D HN 0.318 nan 8.370 nan 0.000 0.525 62 E N 0.071 120.322 120.200 0.085 0.000 2.651 62 E HA 0.357 4.704 4.350 -0.005 0.000 0.208 62 E C 0.604 177.218 176.600 0.024 0.000 0.997 62 E CA -0.118 56.290 56.400 0.014 0.000 1.020 62 E CB 0.490 30.197 29.700 0.012 0.000 1.052 62 E HN 0.280 nan 8.360 nan 0.000 0.465 63 A N 1.484 124.382 122.820 0.131 0.000 2.832 63 A HA -0.212 4.105 4.320 -0.005 0.000 0.280 63 A C -0.106 177.540 177.584 0.104 0.000 1.464 63 A CA 0.518 52.666 52.037 0.185 0.000 0.804 63 A CB -2.153 16.888 19.000 0.068 0.000 1.020 63 A HN 0.256 nan 8.150 nan 0.000 0.563 64 N N -0.085 118.665 118.700 0.083 0.000 2.458 64 N HA 0.382 5.118 4.740 -0.005 0.000 0.270 64 N C 0.077 175.618 175.510 0.052 0.000 1.102 64 N CA 0.002 53.083 53.050 0.053 0.000 0.967 64 N CB 1.377 39.887 38.487 0.038 0.000 1.078 64 N HN 0.223 nan 8.380 nan 0.000 0.471 65 V N 1.750 121.686 119.914 0.037 0.000 2.614 65 V HA -0.022 4.095 4.120 -0.005 0.000 0.291 65 V C 0.664 176.767 176.094 0.014 0.000 1.049 65 V CA -0.303 62.011 62.300 0.024 0.000 1.038 65 V CB 1.053 32.884 31.823 0.013 0.000 0.980 65 V HN 0.545 nan 8.190 nan 0.000 0.481 66 D N 3.866 124.271 120.400 0.009 0.000 2.441 66 D HA 0.132 4.769 4.640 -0.005 0.000 0.221 66 D C 1.095 177.391 176.300 -0.007 0.000 1.156 66 D CA -0.058 53.943 54.000 0.002 0.000 0.896 66 D CB 0.951 41.753 40.800 0.003 0.000 1.028 66 D HN 0.647 nan 8.370 nan 0.000 0.509 67 E N 1.885 122.079 120.200 -0.009 0.000 2.110 67 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 67 E C 0.759 177.345 176.600 -0.023 0.000 0.988 67 E CA 0.917 57.307 56.400 -0.017 0.000 0.804 67 E CB 0.338 30.029 29.700 -0.014 0.000 0.745 67 E HN 0.477 nan 8.360 nan 0.000 0.458 68 D N 0.414 120.803 120.400 -0.018 0.000 2.144 68 D HA -0.127 4.510 4.640 -0.005 0.000 0.200 68 D C 1.817 178.103 176.300 -0.023 0.000 0.978 68 D CA 0.742 54.730 54.000 -0.020 0.000 0.833 68 D CB -0.011 40.780 40.800 -0.015 0.000 0.961 68 D HN 0.125 nan 8.370 nan 0.000 0.470 69 I N 0.304 120.863 120.570 -0.018 0.000 2.286 69 I HA -0.133 4.034 4.170 -0.005 0.000 0.245 69 I C 2.247 178.346 176.117 -0.029 0.000 1.104 69 I CA 0.657 61.948 61.300 -0.015 0.000 1.397 69 I CB -0.850 37.149 38.000 -0.002 0.000 1.072 69 I HN 0.049 nan 8.210 nan 0.000 0.417 70 M N 1.118 120.695 119.600 -0.039 0.000 2.086 70 M HA -0.150 4.327 4.480 -0.005 0.000 0.261 70 M C 2.175 178.421 176.300 -0.090 0.000 1.067 70 M CA 1.881 57.142 55.300 -0.065 0.000 1.116 70 M CB -0.628 31.936 32.600 -0.059 0.000 1.348 70 M HN 0.087 nan 8.290 nan 0.000 0.407 71 L N -0.692 120.486 121.223 -0.075 0.000 2.127 71 L HA -0.121 4.216 4.340 -0.005 0.000 0.211 71 L C 2.383 179.202 176.870 -0.085 0.000 1.089 71 L CA 1.193 55.982 54.840 -0.084 0.000 0.757 71 L CB -1.487 40.535 42.059 -0.061 0.000 0.899 71 L HN 0.570 nan 8.230 nan 0.000 0.434 72 G N -0.199 108.563 108.800 -0.062 0.000 2.498 72 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.219 72 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.219 72 G C 1.575 176.438 174.900 -0.062 0.000 1.119 72 G CA 0.231 45.300 45.100 -0.051 0.000 0.766 72 G HN 0.280 nan 8.290 nan 0.000 0.552 73 L N -0.557 120.612 121.223 -0.090 0.000 2.275 73 L HA 0.199 4.535 4.340 -0.005 0.000 0.215 73 L C 0.962 177.743 176.870 -0.148 0.000 1.119 73 L CA 0.258 55.030 54.840 -0.114 0.000 0.790 73 L CB -0.187 41.776 42.059 -0.161 0.000 0.919 73 L HN 0.129 nan 8.230 nan 0.000 0.443 74 L N -0.637 120.485 121.223 -0.169 0.000 2.330 74 L HA 0.427 4.764 4.340 -0.005 0.000 0.271 74 L C -2.133 174.663 176.870 -0.124 0.000 1.013 74 L CA -2.210 52.505 54.840 -0.209 0.000 0.816 74 L CB 1.119 43.005 42.059 -0.288 0.000 1.287 74 L HN -0.237 nan 8.230 nan 0.000 0.435 75 P HA 0.054 nan 4.420 nan 0.000 0.270 75 P C -0.199 177.070 177.300 -0.050 0.000 1.223 75 P CA -0.283 62.785 63.100 -0.053 0.000 0.785 75 P CB 0.631 32.316 31.700 -0.027 0.000 0.923 76 D N 0.504 120.885 120.400 -0.032 0.000 2.149 76 D HA -0.188 4.449 4.640 -0.005 0.000 0.194 76 D C 1.724 178.010 176.300 -0.024 0.000 1.001 76 D CA 1.684 55.668 54.000 -0.027 0.000 0.849 76 D CB -0.321 40.469 40.800 -0.017 0.000 0.939 76 D HN 0.421 nan 8.370 nan 0.000 0.449 77 Q N -0.551 119.239 119.800 -0.016 0.000 2.226 77 Q HA -0.037 4.300 4.340 -0.005 0.000 0.204 77 Q C 1.618 177.613 176.000 -0.009 0.000 0.975 77 Q CA 0.623 56.422 55.803 -0.006 0.000 0.866 77 Q CB -0.036 28.705 28.738 0.005 0.000 0.915 77 Q HN 0.244 nan 8.270 nan 0.000 0.440 78 L N -0.082 121.125 121.223 -0.027 0.000 2.607 78 L HA 0.044 4.381 4.340 -0.005 0.000 0.228 78 L C 1.700 178.537 176.870 -0.055 0.000 1.123 78 L CA 0.443 55.260 54.840 -0.039 0.000 0.890 78 L CB -0.088 41.921 42.059 -0.083 0.000 1.103 78 L HN 0.064 nan 8.230 nan 0.000 0.468 79 Q N 0.331 120.102 119.800 -0.049 0.000 2.061 79 Q HA -0.212 4.125 4.340 -0.005 0.000 0.204 79 Q C 1.901 177.879 176.000 -0.036 0.000 0.984 79 Q CA 1.634 57.407 55.803 -0.050 0.000 0.846 79 Q CB -0.055 28.659 28.738 -0.039 0.000 0.902 79 Q HN 0.585 nan 8.270 nan 0.000 0.421 80 E N 0.116 120.303 120.200 -0.023 0.000 2.072 80 E HA -0.115 4.232 4.350 -0.005 0.000 0.191 80 E C 2.191 178.785 176.600 -0.011 0.000 0.985 80 E CA 0.283 56.675 56.400 -0.014 0.000 0.801 80 E CB -0.010 29.686 29.700 -0.007 0.000 0.750 80 E HN 0.189 nan 8.360 nan 0.000 0.452 81 R N 0.352 120.848 120.500 -0.008 0.000 2.091 81 R HA -0.124 4.213 4.340 -0.005 0.000 0.238 81 R C 2.287 178.583 176.300 -0.006 0.000 1.136 81 R CA 1.225 57.327 56.100 0.003 0.000 0.959 81 R CB -0.274 30.037 30.300 0.018 0.000 0.856 81 R HN 0.107 nan 8.270 nan 0.000 0.437 82 A N 0.529 123.330 122.820 -0.032 0.000 1.898 82 A HA -0.223 4.094 4.320 -0.005 0.000 0.216 82 A C 2.055 179.618 177.584 -0.036 0.000 1.181 82 A CA 1.453 53.460 52.037 -0.051 0.000 0.620 82 A CB -0.442 18.497 19.000 -0.102 0.000 0.819 82 A HN 0.252 nan 8.150 nan 0.000 0.442 83 Q N 0.236 120.018 119.800 -0.030 0.000 2.124 83 Q HA -0.135 4.202 4.340 -0.005 0.000 0.202 83 Q C 2.215 178.208 176.000 -0.011 0.000 0.977 83 Q CA 2.178 57.968 55.803 -0.022 0.000 0.850 83 Q CB -0.612 28.114 28.738 -0.019 0.000 0.901 83 Q HN 0.560 nan 8.270 nan 0.000 0.429 84 S N -1.455 114.241 115.700 -0.006 0.000 2.368 84 S HA -0.096 4.371 4.470 -0.005 0.000 0.225 84 S C 1.832 176.435 174.600 0.005 0.000 1.030 84 S CA 1.238 59.438 58.200 0.001 0.000 0.999 84 S CB -0.355 62.849 63.200 0.006 0.000 0.844 84 S HN 0.305 nan 8.310 nan 0.000 0.459 85 V N 2.061 121.979 119.914 0.007 0.000 2.332 85 V HA -0.206 3.911 4.120 -0.005 0.000 0.248 85 V C 2.429 178.526 176.094 0.006 0.000 1.055 85 V CA 2.222 64.530 62.300 0.013 0.000 1.038 85 V CB -0.652 31.184 31.823 0.021 0.000 0.651 85 V HN 0.534 nan 8.190 nan 0.000 0.450 86 M N 0.185 119.782 119.600 -0.004 0.000 2.229 86 M HA -0.024 4.453 4.480 -0.005 0.000 0.264 86 M C 2.251 178.550 176.300 -0.001 0.000 1.063 86 M CA 1.772 57.069 55.300 -0.006 0.000 1.114 86 M CB -0.757 31.834 32.600 -0.015 0.000 1.387 86 M HN 0.462 nan 8.290 nan 0.000 0.420 87 G N 0.641 109.441 108.800 -0.001 0.000 2.432 87 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.219 87 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.219 87 G C 1.660 176.562 174.900 0.004 0.000 1.135 87 G CA 0.786 45.887 45.100 0.001 0.000 0.767 87 G HN 0.411 nan 8.290 nan 0.000 0.550 88 K N -0.941 119.462 120.400 0.006 0.000 2.262 88 K HA 0.105 4.422 4.320 -0.005 0.000 0.200 88 K C 1.837 178.442 176.600 0.008 0.000 1.049 88 K CA 0.606 56.898 56.287 0.008 0.000 0.979 88 K CB 0.166 32.673 32.500 0.011 0.000 0.773 88 K HN 0.320 nan 8.250 nan 0.000 0.474 89 c N 0.404 119.010 118.600 0.009 0.000 3.228 89 c HA 0.362 4.929 4.570 -0.005 0.000 0.290 89 c C 0.480 174.576 174.090 0.009 0.000 1.301 89 c CA -0.602 55.733 56.329 0.010 0.000 1.703 89 c CB -0.149 42.370 42.510 0.014 0.000 2.141 89 c HN 0.197 nan 8.230 nan 0.000 0.656 90 L N 2.157 123.384 121.223 0.007 0.000 2.342 90 L HA 0.506 4.843 4.340 -0.005 0.000 0.271 90 L C -2.116 174.758 176.870 0.007 0.000 1.008 90 L CA -1.418 53.426 54.840 0.008 0.000 0.818 90 L CB 1.042 43.103 42.059 0.005 0.000 1.296 90 L HN -0.045 nan 8.230 nan 0.000 0.427 91 P HA 0.150 nan 4.420 nan 0.000 0.274 91 P C -0.480 176.828 177.300 0.014 0.000 1.237 91 P CA -0.382 62.725 63.100 0.011 0.000 0.793 91 P CB 0.500 32.206 31.700 0.011 0.000 0.977 92 T N -1.436 113.129 114.554 0.019 0.000 2.856 92 T HA 0.446 4.793 4.350 -0.005 0.000 0.306 92 T C 0.272 174.984 174.700 0.019 0.000 1.062 92 T CA -0.460 61.654 62.100 0.022 0.000 1.083 92 T CB -0.045 68.842 68.868 0.032 0.000 0.984 92 T HN 0.634 nan 8.240 nan 0.000 0.542 93 S N -0.147 115.566 115.700 0.021 0.000 2.537 93 S HA 0.879 5.346 4.470 -0.005 0.000 0.270 93 S C -0.342 174.274 174.600 0.026 0.000 1.142 93 S CA -0.319 57.892 58.200 0.019 0.000 0.870 93 S CB 1.666 64.876 63.200 0.017 0.000 1.112 93 S HN 1.874 nan 8.310 nan 0.000 0.466 94 G N 0.588 109.400 108.800 0.020 0.000 2.320 94 G HA2 0.410 4.367 3.960 -0.005 0.000 0.297 94 G HA3 0.410 4.367 3.960 -0.005 0.000 0.297 94 G C 0.267 175.172 174.900 0.009 0.000 1.344 94 G CA 0.031 45.147 45.100 0.027 0.000 0.851 94 G HN 1.610 nan 8.290 nan 0.000 0.567 95 S N -1.091 114.614 115.700 0.008 0.000 2.461 95 S HA 0.290 4.757 4.470 -0.005 0.000 0.228 95 S C 0.603 175.190 174.600 -0.022 0.000 1.005 95 S CA 1.857 60.054 58.200 -0.005 0.000 0.942 95 S CB -0.295 62.902 63.200 -0.004 0.000 0.776 95 S HN 1.330 nan 8.310 nan 0.000 0.514 96 D N -1.013 119.366 120.400 -0.035 0.000 2.692 96 D HA 0.311 4.948 4.640 -0.005 0.000 0.303 96 D C -0.021 176.210 176.300 -0.116 0.000 1.278 96 D CA -0.856 53.102 54.000 -0.071 0.000 0.852 96 D CB -0.219 40.542 40.800 -0.065 0.000 1.375 96 D HN -0.198 nan 8.370 nan 0.000 0.453 97 N N -0.505 118.058 118.700 -0.228 0.000 2.149 97 N HA -0.104 4.633 4.740 -0.005 0.000 0.188 97 N C 1.501 176.846 175.510 -0.275 0.000 1.019 97 N CA 1.373 54.178 53.050 -0.410 0.000 0.857 97 N CB -0.594 37.291 38.487 -1.004 0.000 0.997 97 N HN 0.514 nan 8.380 nan 0.000 0.426 98 c N 0.179 118.674 118.600 -0.176 0.000 2.466 98 c HA 0.016 4.583 4.570 -0.005 0.000 0.278 98 c C 2.536 176.654 174.090 0.046 0.000 1.288 98 c CA 0.127 56.435 56.329 -0.035 0.000 1.722 98 c CB -1.419 41.066 42.510 -0.041 0.000 2.017 98 c HN 0.500 nan 8.230 nan 0.000 0.488 99 N N 0.924 119.639 118.700 0.025 0.000 2.244 99 N HA -0.110 4.626 4.740 -0.005 0.000 0.183 99 N C 1.655 177.239 175.510 0.124 0.000 1.016 99 N CA 1.263 54.367 53.050 0.091 0.000 0.866 99 N CB -0.206 38.306 38.487 0.043 0.000 0.980 99 N HN 0.462 nan 8.380 nan 0.000 0.430 100 K N -0.211 120.222 120.400 0.055 0.000 2.032 100 K HA -0.097 4.220 4.320 -0.005 0.000 0.209 100 K C 1.521 178.171 176.600 0.082 0.000 1.048 100 K CA 1.077 57.395 56.287 0.052 0.000 0.927 100 K CB -0.057 32.451 32.500 0.014 0.000 0.712 100 K HN 0.230 nan 8.250 nan 0.000 0.441 101 I N 0.020 120.656 120.570 0.110 0.000 2.500 101 I HA -0.207 3.959 4.170 -0.005 0.000 0.252 101 I C 2.183 178.385 176.117 0.142 0.000 1.142 101 I CA 1.064 62.443 61.300 0.132 0.000 1.451 101 I CB -1.120 36.986 38.000 0.178 0.000 1.093 101 I HN 0.148 nan 8.210 nan 0.000 0.430 102 Y N 2.637 122.979 120.300 0.069 0.000 2.081 102 Y HA -0.307 4.240 4.550 -0.005 0.000 0.280 102 Y C 2.297 178.236 175.900 0.064 0.000 1.163 102 Y CA 2.248 60.388 58.100 0.067 0.000 1.135 102 Y CB -0.766 37.720 38.460 0.042 0.000 0.970 102 Y HN 0.276 nan 8.280 nan 0.000 0.498 103 N N -0.337 118.341 118.700 -0.037 0.000 2.188 103 N HA -0.179 4.558 4.740 -0.005 0.000 0.184 103 N C 1.698 177.148 175.510 -0.100 0.000 1.018 103 N CA 0.959 53.941 53.050 -0.113 0.000 0.858 103 N CB -0.279 38.227 38.487 0.031 0.000 0.989 103 N HN 0.320 nan 8.380 nan 0.000 0.426 104 L N 1.394 122.602 121.223 -0.026 0.000 2.017 104 L HA -0.053 4.284 4.340 -0.005 0.000 0.208 104 L C 2.184 179.066 176.870 0.020 0.000 1.073 104 L CA 1.512 56.356 54.840 0.006 0.000 0.745 104 L CB -0.871 41.209 42.059 0.036 0.000 0.894 104 L HN 0.085 nan 8.230 nan 0.000 0.432 105 A N -0.524 122.316 122.820 0.033 0.000 1.908 105 A HA -0.208 4.109 4.320 -0.005 0.000 0.218 105 A C 2.287 179.913 177.584 0.071 0.000 1.181 105 A CA 1.863 53.998 52.037 0.164 0.000 0.627 105 A CB -0.558 18.572 19.000 0.217 0.000 0.818 105 A HN 0.448 nan 8.150 nan 0.000 0.445 106 K N -0.623 119.667 120.400 -0.182 0.000 2.057 106 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 106 K C 2.190 178.739 176.600 -0.085 0.000 1.049 106 K CA 1.339 57.492 56.287 -0.224 0.000 0.931 106 K CB -1.127 31.127 32.500 -0.409 0.000 0.714 106 K HN 0.597 nan 8.250 nan 0.000 0.440 107 c N 1.025 119.593 118.600 -0.054 0.000 2.429 107 c HA -0.084 4.483 4.570 -0.005 0.000 0.277 107 c C 2.757 176.873 174.090 0.044 0.000 1.262 107 c CA 0.625 56.951 56.329 -0.006 0.000 1.733 107 c CB -0.743 41.765 42.510 -0.003 0.000 2.010 107 c HN 0.218 nan 8.230 nan 0.000 0.483 108 V N 0.737 120.706 119.914 0.093 0.000 2.343 108 V HA -0.255 3.862 4.120 -0.005 0.000 0.247 108 V C 2.484 178.718 176.094 0.234 0.000 1.051 108 V CA 2.386 64.780 62.300 0.157 0.000 1.036 108 V CB -1.023 30.908 31.823 0.180 0.000 0.654 108 V HN 0.714 nan 8.190 nan 0.000 0.451 109 Q N 0.308 120.267 119.800 0.264 0.000 2.061 109 Q HA -0.272 4.064 4.340 -0.005 0.000 0.204 109 Q C 2.150 178.183 176.000 0.054 0.000 0.984 109 Q CA 2.358 58.245 55.803 0.139 0.000 0.846 109 Q CB -0.172 28.468 28.738 -0.163 0.000 0.902 109 Q HN 0.719 nan 8.270 nan 0.000 0.421 110 E N -0.477 119.734 120.200 0.020 0.000 2.208 110 E HA -0.076 4.271 4.350 -0.005 0.000 0.193 110 E C 1.932 178.548 176.600 0.027 0.000 0.988 110 E CA 1.016 57.419 56.400 0.005 0.000 0.828 110 E CB 0.195 29.889 29.700 -0.011 0.000 0.763 110 E HN 0.270 nan 8.360 nan 0.000 0.478 111 S N -0.030 115.699 115.700 0.048 0.000 2.470 111 S HA 0.102 4.569 4.470 -0.005 0.000 0.225 111 S C 0.847 175.484 174.600 0.062 0.000 1.006 111 S CA 0.517 58.746 58.200 0.048 0.000 0.934 111 S CB 0.633 63.862 63.200 0.049 0.000 0.778 111 S HN 0.233 nan 8.310 nan 0.000 0.517 112 A N 1.742 124.615 122.820 0.088 0.000 3.409 112 A HA 0.470 4.787 4.320 -0.005 0.000 0.282 112 A C -2.154 175.494 177.584 0.106 0.000 1.064 112 A CA -0.862 51.236 52.037 0.103 0.000 0.889 112 A CB 0.569 19.655 19.000 0.143 0.000 1.251 112 A HN 0.104 nan 8.150 nan 0.000 0.538 113 P HA -0.056 nan 4.420 nan 0.000 0.229 113 P C 0.067 177.386 177.300 0.031 0.000 1.160 113 P CA 0.981 64.103 63.100 0.037 0.000 0.777 113 P CB 0.360 32.066 31.700 0.010 0.000 0.814 114 D N -0.033 120.390 120.400 0.038 0.000 2.350 114 D HA 0.049 4.686 4.640 -0.005 0.000 0.213 114 D C 0.929 177.237 176.300 0.014 0.000 1.031 114 D CA 0.439 54.450 54.000 0.020 0.000 0.861 114 D CB 0.785 41.593 40.800 0.015 0.000 0.926 114 D HN 0.196 nan 8.370 nan 0.000 0.520 115 V N -3.478 116.461 119.914 0.040 0.000 2.962 115 V HA 0.652 4.769 4.120 -0.005 0.000 0.313 115 V C -1.495 174.661 176.094 0.104 0.000 1.099 115 V CA -1.002 61.278 62.300 -0.034 0.000 0.971 115 V CB 3.258 35.014 31.823 -0.111 0.000 1.028 115 V HN 0.115 nan 8.190 nan 0.000 0.430 116 W N 4.847 125.965 121.300 -0.304 0.000 2.835 116 W HA 0.611 5.269 4.660 -0.004 0.000 0.326 116 W C -2.451 173.904 176.519 -0.272 0.000 1.024 116 W CA -0.851 56.388 57.345 -0.177 0.000 1.267 116 W CB 1.951 31.355 29.460 -0.093 0.000 1.267 116 W HN 0.643 nan 8.180 nan 0.000 0.412 117 F N 5.087 124.721 119.950 -0.526 0.000 2.404 117 F HA 0.418 4.942 4.527 -0.005 0.000 0.345 117 F C 0.721 176.119 175.800 -0.670 0.000 1.110 117 F CA -0.466 57.256 58.000 -0.464 0.000 1.130 117 F CB 1.243 40.047 39.000 -0.327 0.000 1.129 117 F HN 0.089 nan 8.300 nan 0.000 0.500 118 V N 2.449 122.224 119.914 -0.233 0.000 2.789 118 V HA 0.592 4.709 4.120 -0.005 0.000 0.311 118 V C -0.094 175.915 176.094 -0.140 0.000 1.073 118 V CA -1.209 60.958 62.300 -0.221 0.000 0.921 118 V CB 1.292 33.045 31.823 -0.118 0.000 1.009 118 V HN 0.703 nan 8.190 nan 0.000 0.426 119 I N 0.000 120.452 120.570 -0.196 0.000 2.984 119 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 119 I CA 0.000 61.142 61.300 -0.263 0.000 1.566 119 I CB 0.000 37.692 38.000 -0.514 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494