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 3d77_1_A DATA FIRST_RESID 4 DATA SEQUENCE WVPPEVFDLV AEDKARcMSE HGTTQAQIDD VNKGNLVNEP 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 0.000 176.423 176.519 -0.160 0.000 1.175 4 W CA 0.000 57.236 57.345 -0.182 0.000 1.226 4 W CB 0.000 29.387 29.460 -0.121 0.000 1.126 5 V N 5.827 125.418 119.914 -0.538 0.000 2.479 5 V HA 0.130 4.223 4.120 -0.044 0.000 0.281 5 V C -0.706 175.398 176.094 0.017 0.000 1.031 5 V CA -0.539 61.583 62.300 -0.298 0.000 1.038 5 V CB 0.245 31.754 31.823 -0.523 0.000 0.981 5 V HN -0.164 nan 8.190 nan 0.000 0.478 6 P HA 0.150 nan 4.420 nan 0.000 0.271 6 P C -2.307 175.096 177.300 0.172 0.000 1.238 6 P CA -1.396 61.759 63.100 0.091 0.000 0.794 6 P CB 0.099 31.835 31.700 0.060 0.000 0.959 7 P HA -0.131 nan 4.420 nan 0.000 0.220 7 P C 1.336 178.741 177.300 0.175 0.000 1.148 7 P CA 1.401 64.609 63.100 0.181 0.000 0.803 7 P CB -0.126 31.616 31.700 0.069 0.000 0.782 8 E N -0.016 120.234 120.200 0.083 0.000 2.358 8 E HA -0.075 4.248 4.350 -0.044 0.000 0.195 8 E C 1.834 178.427 176.600 -0.012 0.000 1.010 8 E CA 1.094 57.513 56.400 0.033 0.000 0.856 8 E CB -1.112 28.593 29.700 0.007 0.000 0.795 8 E HN 0.246 nan 8.360 nan 0.000 0.504 9 V N -1.141 118.738 119.914 -0.058 0.000 2.307 9 V HA -0.173 3.920 4.120 -0.044 0.000 0.245 9 V C 2.194 178.191 176.094 -0.162 0.000 1.045 9 V CA 1.171 63.344 62.300 -0.212 0.000 1.024 9 V CB -1.151 30.424 31.823 -0.414 0.000 0.651 9 V HN 0.003 nan 8.190 nan 0.000 0.449 10 F N 1.123 121.055 119.950 -0.031 0.000 2.216 10 F HA -0.033 4.468 4.527 -0.043 0.000 0.300 10 F C 2.275 178.083 175.800 0.013 0.000 1.085 10 F CA 2.111 60.113 58.000 0.003 0.000 1.326 10 F CB -0.308 38.696 39.000 0.007 0.000 1.027 10 F HN 0.253 nan 8.300 nan 0.000 0.497 11 D N -0.422 120.073 120.400 0.157 0.000 2.301 11 D HA 0.010 4.624 4.640 -0.044 0.000 0.206 11 D C 2.277 178.609 176.300 0.053 0.000 0.979 11 D CA 0.475 54.533 54.000 0.097 0.000 0.874 11 D CB 0.030 40.876 40.800 0.077 0.000 0.968 11 D HN 0.152 nan 8.370 nan 0.000 0.510 12 L N -0.172 121.061 121.223 0.017 0.000 2.127 12 L HA -0.100 4.213 4.340 -0.044 0.000 0.211 12 L C 2.188 179.073 176.870 0.025 0.000 1.089 12 L CA 0.765 55.602 54.840 -0.006 0.000 0.757 12 L CB -0.157 41.861 42.059 -0.068 0.000 0.899 12 L HN 0.002 nan 8.230 nan 0.000 0.434 13 V N -0.813 119.121 119.914 0.033 0.000 3.660 13 V HA 0.140 4.234 4.120 -0.044 0.000 0.276 13 V C 2.288 178.462 176.094 0.134 0.000 1.317 13 V CA 0.886 63.259 62.300 0.121 0.000 1.097 13 V CB 0.564 32.449 31.823 0.104 0.000 0.863 13 V HN 0.330 nan 8.190 nan 0.000 0.438 14 A N 0.012 122.899 122.820 0.112 0.000 1.883 14 A HA -0.296 3.997 4.320 -0.044 0.000 0.217 14 A C 2.115 179.756 177.584 0.095 0.000 1.186 14 A CA 2.333 54.439 52.037 0.114 0.000 0.624 14 A CB -0.487 18.573 19.000 0.099 0.000 0.822 14 A HN 0.684 nan 8.150 nan 0.000 0.444 15 E N -0.446 119.800 120.200 0.077 0.000 2.072 15 E HA -0.214 4.109 4.350 -0.044 0.000 0.191 15 E C 1.352 177.988 176.600 0.060 0.000 0.985 15 E CA 1.324 57.760 56.400 0.060 0.000 0.801 15 E CB -0.130 29.598 29.700 0.048 0.000 0.750 15 E HN 0.580 nan 8.360 nan 0.000 0.452 16 D N 0.259 120.699 120.400 0.067 0.000 2.144 16 D HA -0.155 4.458 4.640 -0.044 0.000 0.200 16 D C 1.872 178.196 176.300 0.040 0.000 0.978 16 D CA 0.891 54.909 54.000 0.031 0.000 0.833 16 D CB -0.087 40.720 40.800 0.011 0.000 0.961 16 D HN 0.175 nan 8.370 nan 0.000 0.470 17 K N 1.208 121.667 120.400 0.099 0.000 2.032 17 K HA -0.143 4.151 4.320 -0.044 0.000 0.209 17 K C 2.066 178.783 176.600 0.195 0.000 1.048 17 K CA 1.505 57.904 56.287 0.186 0.000 0.927 17 K CB -0.055 32.574 32.500 0.214 0.000 0.712 17 K HN -0.024 nan 8.250 nan 0.000 0.441 18 A N 1.527 124.421 122.820 0.122 0.000 1.902 18 A HA -0.193 4.101 4.320 -0.044 0.000 0.217 18 A C 2.214 179.847 177.584 0.081 0.000 1.181 18 A CA 1.715 53.806 52.037 0.091 0.000 0.623 18 A CB -0.669 18.368 19.000 0.062 0.000 0.818 18 A HN 0.475 nan 8.150 nan 0.000 0.443 19 R N -0.643 119.897 120.500 0.066 0.000 2.073 19 R HA -0.168 4.145 4.340 -0.044 0.000 0.234 19 R C 2.178 178.515 176.300 0.061 0.000 1.134 19 R CA 2.110 58.234 56.100 0.040 0.000 0.952 19 R CB -0.765 29.547 30.300 0.020 0.000 0.850 19 R HN 0.542 nan 8.270 nan 0.000 0.433 20 c N 0.652 119.319 118.600 0.112 0.000 2.429 20 c HA -0.050 4.493 4.570 -0.044 0.000 0.277 20 c C 2.707 177.031 174.090 0.390 0.000 1.262 20 c CA 0.784 57.245 56.329 0.220 0.000 1.733 20 c CB -0.794 41.745 42.510 0.049 0.000 2.010 20 c HN 0.583 nan 8.230 nan 0.000 0.483 21 M N 0.561 120.372 119.600 0.352 0.000 2.108 21 M HA -0.156 4.297 4.480 -0.044 0.000 0.261 21 M C 2.355 178.708 176.300 0.088 0.000 1.066 21 M CA 1.749 57.157 55.300 0.180 0.000 1.107 21 M CB -0.653 31.970 32.600 0.039 0.000 1.356 21 M HN 0.323 nan 8.290 nan 0.000 0.406 22 S N 0.182 115.912 115.700 0.050 0.000 2.368 22 S HA -0.127 4.316 4.470 -0.044 0.000 0.224 22 S C 1.734 176.300 174.600 -0.057 0.000 1.029 22 S CA 1.203 59.403 58.200 -0.001 0.000 0.988 22 S CB -0.315 62.883 63.200 -0.003 0.000 0.838 22 S HN 0.479 nan 8.310 nan 0.000 0.462 23 E N 0.086 120.205 120.200 -0.135 0.000 2.110 23 E HA -0.142 4.181 4.350 -0.044 0.000 0.193 23 E C 1.305 177.611 176.600 -0.490 0.000 0.988 23 E CA 1.007 57.183 56.400 -0.374 0.000 0.804 23 E CB -0.054 29.280 29.700 -0.609 0.000 0.745 23 E HN 0.580 nan 8.360 nan 0.000 0.458 24 H N -1.782 117.331 119.070 0.071 0.000 2.755 24 H HA 0.217 4.737 4.556 -0.059 0.000 0.273 24 H C 1.170 176.526 175.328 0.047 0.000 1.055 24 H CA 0.740 56.831 56.048 0.072 0.000 1.191 24 H CB 1.463 31.297 29.762 0.120 0.000 1.536 24 H HN 0.290 nan 8.280 nan 0.000 0.529 25 G N 1.956 110.808 108.800 0.086 0.000 2.147 25 G HA2 -0.284 3.650 3.960 -0.044 0.000 0.244 25 G HA3 -0.284 3.650 3.960 -0.044 0.000 0.244 25 G C 0.221 175.139 174.900 0.031 0.000 1.005 25 G CA 0.523 45.650 45.100 0.046 0.000 0.713 25 G HN 0.348 nan 8.290 nan 0.000 0.515 26 T N 1.560 116.132 114.554 0.031 0.000 2.884 26 T HA 0.522 4.846 4.350 -0.044 0.000 0.298 26 T C 0.883 175.520 174.700 -0.104 0.000 0.998 26 T CA 0.608 62.672 62.100 -0.061 0.000 1.124 26 T CB 1.501 70.254 68.868 -0.191 0.000 0.931 26 T HN 0.958 nan 8.240 nan 0.000 0.531 27 T N 0.417 114.908 114.554 -0.106 0.000 2.943 27 T HA 0.323 4.647 4.350 -0.044 0.000 0.284 27 T C 1.170 175.791 174.700 -0.131 0.000 1.015 27 T CA -0.876 61.167 62.100 -0.094 0.000 1.042 27 T CB 1.632 70.467 68.868 -0.055 0.000 1.055 27 T HN 0.388 nan 8.240 nan 0.000 0.500 28 Q N 1.532 121.271 119.800 -0.100 0.000 2.170 28 Q HA 0.004 4.318 4.340 -0.044 0.000 0.203 28 Q C 2.277 178.235 176.000 -0.071 0.000 0.976 28 Q CA 2.217 57.965 55.803 -0.093 0.000 0.858 28 Q CB -1.031 27.675 28.738 -0.053 0.000 0.907 28 Q HN 0.935 nan 8.270 nan 0.000 0.433 29 A N 0.080 122.869 122.820 -0.051 0.000 1.940 29 A HA -0.264 4.030 4.320 -0.044 0.000 0.219 29 A C 2.002 179.565 177.584 -0.035 0.000 1.176 29 A CA 1.705 53.722 52.037 -0.033 0.000 0.631 29 A CB -0.560 18.427 19.000 -0.022 0.000 0.814 29 A HN 0.581 nan 8.150 nan 0.000 0.446 30 Q N -0.590 119.179 119.800 -0.052 0.000 2.124 30 Q HA -0.093 4.220 4.340 -0.044 0.000 0.202 30 Q C 2.021 177.993 176.000 -0.047 0.000 0.977 30 Q CA 1.458 57.236 55.803 -0.042 0.000 0.850 30 Q CB -0.313 28.395 28.738 -0.050 0.000 0.901 30 Q HN 0.754 nan 8.270 nan 0.000 0.429 31 I N 1.019 121.529 120.570 -0.100 0.000 2.179 31 I HA -0.275 3.868 4.170 -0.044 0.000 0.242 31 I C 1.566 177.645 176.117 -0.064 0.000 1.088 31 I CA 1.032 62.268 61.300 -0.105 0.000 1.357 31 I CB -0.309 37.590 38.000 -0.170 0.000 1.051 31 I HN 0.150 nan 8.210 nan 0.000 0.409 32 D N 0.937 121.311 120.400 -0.043 0.000 2.123 32 D HA -0.197 4.417 4.640 -0.044 0.000 0.196 32 D C 1.764 178.071 176.300 0.012 0.000 0.992 32 D CA 1.349 55.344 54.000 -0.008 0.000 0.833 32 D CB -0.406 40.394 40.800 -0.000 0.000 0.954 32 D HN 0.285 nan 8.370 nan 0.000 0.455 33 D N -0.247 120.159 120.400 0.011 0.000 2.117 33 D HA -0.092 4.521 4.640 -0.044 0.000 0.197 33 D C 2.255 178.585 176.300 0.049 0.000 0.987 33 D CA 0.376 54.393 54.000 0.029 0.000 0.829 33 D CB -0.209 40.606 40.800 0.025 0.000 0.961 33 D HN 0.043 nan 8.370 nan 0.000 0.460 34 V N 1.411 121.357 119.914 0.053 0.000 2.343 34 V HA -0.206 3.888 4.120 -0.044 0.000 0.247 34 V C 1.878 178.038 176.094 0.110 0.000 1.051 34 V CA 1.396 63.754 62.300 0.097 0.000 1.036 34 V CB -0.446 31.458 31.823 0.134 0.000 0.654 34 V HN 0.203 nan 8.190 nan 0.000 0.451 35 N N 0.267 119.001 118.700 0.057 0.000 2.453 35 N HA -0.108 4.605 4.740 -0.044 0.000 0.183 35 N C 1.572 177.163 175.510 0.134 0.000 1.041 35 N CA 0.947 54.053 53.050 0.094 0.000 0.900 35 N CB -0.175 38.334 38.487 0.037 0.000 0.961 35 N HN 0.540 nan 8.380 nan 0.000 0.443 36 K N -0.432 120.027 120.400 0.097 0.000 2.404 36 K HA 0.163 4.456 4.320 -0.044 0.000 0.194 36 K C 0.713 177.363 176.600 0.084 0.000 1.023 36 K CA 0.287 56.626 56.287 0.087 0.000 1.094 36 K CB 0.509 33.046 32.500 0.063 0.000 0.841 36 K HN 0.138 nan 8.250 nan 0.000 0.523 37 G N 1.746 110.604 108.800 0.096 0.000 2.132 37 G HA2 -0.248 3.685 3.960 -0.044 0.000 0.234 37 G HA3 -0.248 3.685 3.960 -0.044 0.000 0.234 37 G C -0.642 174.292 174.900 0.057 0.000 0.989 37 G CA -0.348 44.801 45.100 0.081 0.000 0.676 37 G HN 0.405 nan 8.290 nan 0.000 0.522 38 N N -0.017 118.719 118.700 0.060 0.000 2.501 38 N HA 0.630 5.343 4.740 -0.044 0.000 0.245 38 N C -0.886 174.663 175.510 0.065 0.000 0.974 38 N CA -0.542 52.539 53.050 0.052 0.000 0.941 38 N CB 1.815 40.329 38.487 0.045 0.000 1.122 38 N HN 0.264 nan 8.380 nan 0.000 0.507 39 L N 3.425 124.692 121.223 0.073 0.000 2.436 39 L HA 0.633 4.947 4.340 -0.044 0.000 0.268 39 L C -0.873 176.115 176.870 0.197 0.000 0.974 39 L CA -0.942 53.970 54.840 0.120 0.000 0.826 39 L CB 1.608 43.726 42.059 0.098 0.000 1.291 39 L HN 0.281 nan 8.230 nan 0.000 0.406 40 V N 1.592 121.612 119.914 0.175 0.000 3.103 40 V HA 0.652 4.746 4.120 -0.044 0.000 0.318 40 V C -0.121 175.949 176.094 -0.040 0.000 1.114 40 V CA -0.814 61.560 62.300 0.124 0.000 1.020 40 V CB 1.841 33.680 31.823 0.027 0.000 1.085 40 V HN 0.846 nan 8.190 nan 0.000 0.446 41 N N 1.953 120.395 118.700 -0.430 0.000 3.254 41 N HA 0.139 4.852 4.740 -0.044 0.000 0.308 41 N C -0.387 174.931 175.510 -0.319 0.000 1.281 41 N CA 0.081 52.662 53.050 -0.782 0.000 1.212 41 N CB -0.450 37.394 38.487 -1.072 0.000 1.478 41 N HN 0.735 nan 8.380 nan 0.000 0.548 42 E N 1.287 121.393 120.200 -0.158 0.000 2.113 42 E HA 0.210 4.533 4.350 -0.044 0.000 0.273 42 E C -1.654 174.923 176.600 -0.039 0.000 0.924 42 E CA -2.053 54.301 56.400 -0.076 0.000 0.764 42 E CB 1.680 31.361 29.700 -0.032 0.000 1.104 42 E HN 0.314 nan 8.360 nan 0.000 0.406 43 P HA -0.220 nan 4.420 nan 0.000 0.217 43 P C 1.232 178.552 177.300 0.032 0.000 1.148 43 P CA 1.318 64.412 63.100 -0.009 0.000 0.828 43 P CB 0.226 31.926 31.700 0.000 0.000 0.783 44 S N -1.302 114.427 115.700 0.049 0.000 2.419 44 S HA -0.143 4.301 4.470 -0.044 0.000 0.233 44 S C 1.909 176.566 174.600 0.095 0.000 1.016 44 S CA 1.045 59.298 58.200 0.087 0.000 0.974 44 S CB -1.146 62.087 63.200 0.056 0.000 0.786 44 S HN 0.062 nan 8.310 nan 0.000 0.492 45 I N 2.393 123.008 120.570 0.075 0.000 3.172 45 I HA 0.030 4.173 4.170 -0.044 0.000 0.278 45 I C 2.427 178.641 176.117 0.162 0.000 1.174 45 I CA 1.323 62.692 61.300 0.115 0.000 1.445 45 I CB -0.542 37.508 38.000 0.082 0.000 1.175 45 I HN 0.475 nan 8.210 nan 0.000 0.447 46 T N -1.871 112.749 114.554 0.108 0.000 2.777 46 T HA -0.179 4.144 4.350 -0.044 0.000 0.266 46 T C 2.062 176.803 174.700 0.067 0.000 1.040 46 T CA 1.630 63.802 62.100 0.120 0.000 1.141 46 T CB -1.528 67.395 68.868 0.092 0.000 0.868 46 T HN 0.367 nan 8.240 nan 0.000 0.444 47 c N 0.423 119.002 118.600 -0.035 0.000 2.432 47 c HA 0.103 4.646 4.570 -0.044 0.000 0.280 47 c C 2.356 176.246 174.090 -0.333 0.000 1.353 47 c CA 0.106 56.292 56.329 -0.238 0.000 1.766 47 c CB -1.774 40.459 42.510 -0.461 0.000 1.924 47 c HN 0.655 nan 8.230 nan 0.000 0.509 48 Y N 1.623 121.796 120.300 -0.211 0.000 2.145 48 Y HA -0.202 4.321 4.550 -0.046 0.000 0.286 48 Y C 2.410 178.278 175.900 -0.053 0.000 1.145 48 Y CA 1.731 59.788 58.100 -0.072 0.000 1.148 48 Y CB -0.491 37.978 38.460 0.015 0.000 0.981 48 Y HN 0.238 nan 8.280 nan 0.000 0.507 49 M N -1.431 118.169 119.600 0.001 0.000 2.117 49 M HA -0.238 4.216 4.480 -0.044 0.000 0.262 49 M C 2.113 178.353 176.300 -0.100 0.000 1.065 49 M CA 2.159 57.439 55.300 -0.034 0.000 1.114 49 M CB -0.813 31.931 32.600 0.241 0.000 1.361 49 M HN 0.443 nan 8.290 nan 0.000 0.408 50 Y N 0.347 120.581 120.300 -0.110 0.000 2.128 50 Y HA -0.320 4.238 4.550 0.014 0.000 0.284 50 Y C 2.701 178.480 175.900 -0.200 0.000 1.154 50 Y CA 1.778 59.809 58.100 -0.115 0.000 1.149 50 Y CB -0.736 37.671 38.460 -0.089 0.000 0.976 50 Y HN 0.357 nan 8.280 nan 0.000 0.505 51 c N 0.441 118.858 118.600 -0.304 0.000 2.398 51 c HA -0.218 4.325 4.570 -0.044 0.000 0.276 51 c C 2.741 176.509 174.090 -0.537 0.000 1.222 51 c CA 1.603 57.732 56.329 -0.334 0.000 1.746 51 c CB -1.543 40.894 42.510 -0.122 0.000 2.039 51 c HN 0.702 nan 8.230 nan 0.000 0.470 52 L N 0.013 120.819 121.223 -0.694 0.000 2.027 52 L HA -0.115 4.198 4.340 -0.044 0.000 0.206 52 L C 2.641 178.848 176.870 -1.104 0.000 1.074 52 L CA 1.487 55.754 54.840 -0.956 0.000 0.745 52 L CB -0.615 40.904 42.059 -0.901 0.000 0.898 52 L HN 0.417 nan 8.230 nan 0.000 0.433 53 L N -0.531 120.286 121.223 -0.678 0.000 2.042 53 L HA -0.232 4.081 4.340 -0.044 0.000 0.210 53 L C 2.756 179.362 176.870 -0.441 0.000 1.076 53 L CA 1.193 55.768 54.840 -0.443 0.000 0.749 53 L CB -0.588 41.325 42.059 -0.243 0.000 0.893 53 L HN 0.324 nan 8.230 nan 0.000 0.432 54 E N 0.686 120.529 120.200 -0.594 0.000 2.072 54 E HA -0.217 4.106 4.350 -0.044 0.000 0.191 54 E C 2.173 178.590 176.600 -0.306 0.000 0.985 54 E CA 1.398 57.518 56.400 -0.467 0.000 0.801 54 E CB 0.059 29.396 29.700 -0.605 0.000 0.750 54 E HN 0.421 nan 8.360 nan 0.000 0.452 55 A N 0.303 122.879 122.820 -0.406 0.000 1.978 55 A HA -0.145 4.149 4.320 -0.044 0.000 0.220 55 A C 1.582 179.147 177.584 -0.031 0.000 1.170 55 A CA 1.143 53.019 52.037 -0.268 0.000 0.636 55 A CB -0.622 18.143 19.000 -0.392 0.000 0.810 55 A HN 0.234 nan 8.150 nan 0.000 0.448 56 F N 0.123 120.000 119.950 -0.122 0.000 2.732 56 F HA 0.235 4.740 4.527 -0.035 0.000 0.303 56 F C 1.227 176.982 175.800 -0.076 0.000 1.110 56 F CA -0.276 57.667 58.000 -0.094 0.000 1.355 56 F CB -1.085 37.853 39.000 -0.103 0.000 1.081 56 F HN 0.160 nan 8.300 nan 0.000 0.565 57 S N 0.216 115.953 115.700 0.061 0.000 3.635 57 S HA -0.208 4.235 4.470 -0.044 0.000 0.328 57 S C 1.092 175.707 174.600 0.024 0.000 1.135 57 S CA 0.566 58.779 58.200 0.022 0.000 0.942 57 S CB -2.021 61.198 63.200 0.032 0.000 0.930 57 S HN 0.463 nan 8.310 nan 0.000 0.512 58 L N -0.278 120.955 121.223 0.016 0.000 2.554 58 L HA 0.235 4.548 4.340 -0.044 0.000 0.225 58 L C 0.829 177.708 176.870 0.015 0.000 1.104 58 L CA 0.495 55.352 54.840 0.028 0.000 0.866 58 L CB 0.348 42.438 42.059 0.052 0.000 1.047 58 L HN 0.486 nan 8.230 nan 0.000 0.468 59 V N -4.031 115.869 119.914 -0.025 0.000 3.007 59 V HA 0.568 4.661 4.120 -0.044 0.000 0.311 59 V C -1.136 174.973 176.094 0.024 0.000 1.120 59 V CA -1.106 61.205 62.300 0.018 0.000 0.980 59 V CB 2.014 33.861 31.823 0.041 0.000 1.033 59 V HN 0.079 nan 8.190 nan 0.000 0.429 60 D N 0.858 121.309 120.400 0.087 0.000 2.564 60 D HA 0.255 4.868 4.640 -0.044 0.000 0.273 60 D C 0.862 177.263 176.300 0.168 0.000 1.192 60 D CA 0.183 54.237 54.000 0.091 0.000 1.080 60 D CB 0.373 41.213 40.800 0.066 0.000 1.160 60 D HN 0.685 nan 8.370 nan 0.000 0.607 61 D N -1.097 119.379 120.400 0.126 0.000 2.354 61 D HA -0.218 4.396 4.640 -0.044 0.000 0.216 61 D C 0.181 176.529 176.300 0.080 0.000 0.970 61 D CA 1.010 55.088 54.000 0.130 0.000 0.905 61 D CB -0.246 40.598 40.800 0.073 0.000 0.903 61 D HN 0.643 nan 8.370 nan 0.000 0.508 62 E N -0.568 119.673 120.200 0.068 0.000 2.736 62 E HA 0.470 4.794 4.350 -0.044 0.000 0.208 62 E C 0.095 176.726 176.600 0.051 0.000 0.996 62 E CA 0.076 56.486 56.400 0.018 0.000 1.104 62 E CB 0.633 30.338 29.700 0.009 0.000 1.111 62 E HN 0.305 nan 8.360 nan 0.000 0.455 63 A N 1.438 124.354 122.820 0.160 0.000 2.832 63 A HA -0.202 4.091 4.320 -0.044 0.000 0.280 63 A C -0.248 177.420 177.584 0.141 0.000 1.464 63 A CA 0.396 52.574 52.037 0.235 0.000 0.804 63 A CB -1.964 17.119 19.000 0.138 0.000 1.020 63 A HN 0.394 nan 8.150 nan 0.000 0.563 64 N N -0.062 118.702 118.700 0.107 0.000 2.470 64 N HA 0.365 5.078 4.740 -0.044 0.000 0.268 64 N C -0.007 175.552 175.510 0.083 0.000 1.136 64 N CA 0.094 53.191 53.050 0.078 0.000 0.961 64 N CB 1.332 39.853 38.487 0.056 0.000 1.067 64 N HN 0.232 nan 8.380 nan 0.000 0.468 65 V N 1.880 121.842 119.914 0.079 0.000 2.498 65 V HA -0.007 4.086 4.120 -0.044 0.000 0.279 65 V C 0.639 176.768 176.094 0.058 0.000 1.048 65 V CA -0.512 61.836 62.300 0.080 0.000 0.967 65 V CB 1.159 33.041 31.823 0.099 0.000 0.988 65 V HN 0.529 nan 8.190 nan 0.000 0.473 66 D N 3.880 124.310 120.400 0.050 0.000 2.435 66 D HA 0.039 4.653 4.640 -0.044 0.000 0.230 66 D C 1.072 177.394 176.300 0.037 0.000 1.215 66 D CA 0.127 54.149 54.000 0.037 0.000 0.947 66 D CB 0.858 41.676 40.800 0.031 0.000 1.048 66 D HN 0.773 nan 8.370 nan 0.000 0.512 67 E N 2.573 122.794 120.200 0.035 0.000 2.106 67 E HA -0.181 4.143 4.350 -0.044 0.000 0.192 67 E C 0.584 177.195 176.600 0.019 0.000 0.984 67 E CA 0.869 57.289 56.400 0.033 0.000 0.806 67 E CB 0.368 30.086 29.700 0.031 0.000 0.750 67 E HN 0.364 nan 8.360 nan 0.000 0.458 68 D N 0.641 121.048 120.400 0.013 0.000 2.097 68 D HA -0.143 4.470 4.640 -0.044 0.000 0.195 68 D C 2.035 178.336 176.300 0.001 0.000 0.989 68 D CA 1.019 55.021 54.000 0.004 0.000 0.827 68 D CB -0.193 40.608 40.800 0.003 0.000 0.966 68 D HN 0.309 nan 8.370 nan 0.000 0.456 69 I N 0.509 121.084 120.570 0.008 0.000 2.226 69 I HA -0.255 3.888 4.170 -0.044 0.000 0.245 69 I C 2.516 178.637 176.117 0.007 0.000 1.100 69 I CA 0.751 62.055 61.300 0.007 0.000 1.374 69 I CB -0.223 37.787 38.000 0.016 0.000 1.057 69 I HN 0.029 nan 8.210 nan 0.000 0.413 70 M N 0.776 120.387 119.600 0.018 0.000 2.086 70 M HA -0.227 4.226 4.480 -0.044 0.000 0.261 70 M C 2.336 178.631 176.300 -0.009 0.000 1.067 70 M CA 1.936 57.249 55.300 0.021 0.000 1.116 70 M CB -0.023 32.602 32.600 0.041 0.000 1.348 70 M HN 0.163 nan 8.290 nan 0.000 0.407 71 L N -0.494 120.719 121.223 -0.017 0.000 2.046 71 L HA -0.138 4.175 4.340 -0.044 0.000 0.208 71 L C 2.523 179.357 176.870 -0.060 0.000 1.077 71 L CA 1.324 56.136 54.840 -0.046 0.000 0.747 71 L CB -1.312 40.726 42.059 -0.036 0.000 0.896 71 L HN 0.502 nan 8.230 nan 0.000 0.432 72 G N -0.273 108.504 108.800 -0.039 0.000 2.535 72 G HA2 -0.152 3.782 3.960 -0.044 0.000 0.218 72 G HA3 -0.152 3.782 3.960 -0.044 0.000 0.218 72 G C 1.455 176.329 174.900 -0.043 0.000 1.122 72 G CA 0.312 45.388 45.100 -0.040 0.000 0.769 72 G HN 0.307 nan 8.290 nan 0.000 0.549 73 L N -0.502 120.696 121.223 -0.041 0.000 2.592 73 L HA 0.328 4.641 4.340 -0.044 0.000 0.227 73 L C 0.151 177.008 176.870 -0.023 0.000 1.127 73 L CA -0.451 54.372 54.840 -0.028 0.000 0.884 73 L CB 0.112 42.157 42.059 -0.022 0.000 1.065 73 L HN 0.042 nan 8.230 nan 0.000 0.457 74 L N 0.491 121.635 121.223 -0.132 0.000 2.360 74 L HA 0.436 4.749 4.340 -0.044 0.000 0.271 74 L C -1.947 174.773 176.870 -0.251 0.000 1.057 74 L CA -1.793 52.838 54.840 -0.349 0.000 0.803 74 L CB 0.457 42.232 42.059 -0.472 0.000 1.207 74 L HN -0.227 nan 8.230 nan 0.000 0.445 75 P HA 0.019 nan 4.420 nan 0.000 0.272 75 P C -0.046 177.157 177.300 -0.161 0.000 1.230 75 P CA -0.226 62.781 63.100 -0.155 0.000 0.788 75 P CB 0.770 32.405 31.700 -0.109 0.000 0.949 76 D N 0.690 121.031 120.400 -0.098 0.000 2.133 76 D HA -0.201 4.412 4.640 -0.044 0.000 0.195 76 D C 1.551 177.796 176.300 -0.091 0.000 0.997 76 D CA 1.526 55.477 54.000 -0.083 0.000 0.840 76 D CB -0.170 40.598 40.800 -0.053 0.000 0.947 76 D HN 0.322 nan 8.370 nan 0.000 0.452 77 Q N -0.365 119.381 119.800 -0.090 0.000 2.482 77 Q HA 0.023 4.337 4.340 -0.044 0.000 0.209 77 Q C 1.734 177.666 176.000 -0.115 0.000 0.961 77 Q CA 0.000 55.753 55.803 -0.083 0.000 0.945 77 Q CB 0.266 28.970 28.738 -0.057 0.000 1.012 77 Q HN 0.398 nan 8.270 nan 0.000 0.515 78 L N -0.432 120.680 121.223 -0.185 0.000 2.513 78 L HA 0.003 4.316 4.340 -0.044 0.000 0.222 78 L C 1.776 178.528 176.870 -0.197 0.000 1.096 78 L CA 0.352 55.046 54.840 -0.243 0.000 0.857 78 L CB 0.221 41.989 42.059 -0.485 0.000 1.026 78 L HN 0.215 nan 8.230 nan 0.000 0.469 79 Q N 0.024 119.724 119.800 -0.167 0.000 2.124 79 Q HA -0.242 4.071 4.340 -0.044 0.000 0.202 79 Q C 1.695 177.646 176.000 -0.081 0.000 0.977 79 Q CA 1.707 57.434 55.803 -0.127 0.000 0.850 79 Q CB 0.081 28.756 28.738 -0.106 0.000 0.901 79 Q HN 0.558 nan 8.270 nan 0.000 0.429 80 E N 0.484 120.645 120.200 -0.066 0.000 2.051 80 E HA -0.195 4.129 4.350 -0.044 0.000 0.192 80 E C 2.018 178.596 176.600 -0.037 0.000 0.991 80 E CA 0.812 57.186 56.400 -0.043 0.000 0.799 80 E CB -0.087 29.591 29.700 -0.035 0.000 0.748 80 E HN 0.170 nan 8.360 nan 0.000 0.449 81 R N 0.534 121.008 120.500 -0.043 0.000 2.092 81 R HA -0.095 4.218 4.340 -0.044 0.000 0.231 81 R C 2.212 178.500 176.300 -0.021 0.000 1.119 81 R CA 1.177 57.261 56.100 -0.027 0.000 0.970 81 R CB -0.127 30.156 30.300 -0.029 0.000 0.864 81 R HN 0.158 nan 8.270 nan 0.000 0.440 82 A N 0.450 123.244 122.820 -0.044 0.000 1.873 82 A HA -0.224 4.070 4.320 -0.044 0.000 0.215 82 A C 2.054 179.636 177.584 -0.004 0.000 1.186 82 A CA 1.435 53.456 52.037 -0.026 0.000 0.616 82 A CB -0.605 18.347 19.000 -0.079 0.000 0.823 82 A HN 0.507 nan 8.150 nan 0.000 0.442 83 Q N -0.411 119.378 119.800 -0.019 0.000 2.096 83 Q HA -0.182 4.132 4.340 -0.044 0.000 0.204 83 Q C 2.313 178.314 176.000 0.001 0.000 0.982 83 Q CA 1.934 57.733 55.803 -0.007 0.000 0.850 83 Q CB -0.216 28.512 28.738 -0.016 0.000 0.901 83 Q HN 0.645 nan 8.270 nan 0.000 0.422 84 S N -0.860 114.839 115.700 -0.002 0.000 2.348 84 S HA -0.138 4.306 4.470 -0.044 0.000 0.221 84 S C 1.880 176.486 174.600 0.010 0.000 1.033 84 S CA 1.339 59.540 58.200 0.002 0.000 1.010 84 S CB -0.463 62.737 63.200 -0.001 0.000 0.891 84 S HN 0.413 nan 8.310 nan 0.000 0.442 85 V N 2.044 121.969 119.914 0.018 0.000 2.427 85 V HA -0.089 4.004 4.120 -0.044 0.000 0.248 85 V C 2.233 178.347 176.094 0.032 0.000 1.051 85 V CA 1.847 64.163 62.300 0.027 0.000 1.048 85 V CB -0.478 31.372 31.823 0.046 0.000 0.666 85 V HN 0.522 nan 8.190 nan 0.000 0.456 86 M N 0.011 119.635 119.600 0.040 0.000 2.296 86 M HA -0.002 4.452 4.480 -0.044 0.000 0.265 86 M C 2.230 178.546 176.300 0.027 0.000 1.064 86 M CA 1.563 56.890 55.300 0.045 0.000 1.109 86 M CB -1.828 30.805 32.600 0.055 0.000 1.396 86 M HN 0.469 nan 8.290 nan 0.000 0.430 87 G N 0.141 108.952 108.800 0.018 0.000 2.422 87 G HA2 -0.220 3.713 3.960 -0.044 0.000 0.218 87 G HA3 -0.220 3.713 3.960 -0.044 0.000 0.218 87 G C 1.811 176.715 174.900 0.008 0.000 1.140 87 G CA 0.739 45.845 45.100 0.011 0.000 0.775 87 G HN 0.453 nan 8.290 nan 0.000 0.545 88 K N -0.545 119.859 120.400 0.006 0.000 2.098 88 K HA 0.019 4.313 4.320 -0.044 0.000 0.203 88 K C 1.896 178.493 176.600 -0.004 0.000 1.051 88 K CA 1.023 57.309 56.287 -0.000 0.000 0.957 88 K CB -0.120 32.379 32.500 -0.002 0.000 0.738 88 K HN 0.293 nan 8.250 nan 0.000 0.447 89 c N 0.946 119.546 118.600 -0.001 0.000 2.799 89 c HA 0.377 4.920 4.570 -0.044 0.000 0.267 89 c C 0.575 174.663 174.090 -0.003 0.000 1.257 89 c CA -0.639 55.682 56.329 -0.013 0.000 1.702 89 c CB -0.584 41.913 42.510 -0.022 0.000 1.934 89 c HN 0.289 nan 8.230 nan 0.000 0.594 90 L N 1.997 123.228 121.223 0.012 0.000 2.334 90 L HA 0.479 4.792 4.340 -0.044 0.000 0.272 90 L C -1.905 174.972 176.870 0.013 0.000 1.020 90 L CA -1.453 53.399 54.840 0.020 0.000 0.812 90 L CB 0.785 42.865 42.059 0.033 0.000 1.264 90 L HN -0.029 nan 8.230 nan 0.000 0.439 91 P HA 0.138 nan 4.420 nan 0.000 0.274 91 P C -0.615 176.695 177.300 0.016 0.000 1.246 91 P CA -0.392 62.720 63.100 0.020 0.000 0.795 91 P CB 0.538 32.248 31.700 0.018 0.000 1.006 92 T N -1.424 113.145 114.554 0.025 0.000 2.898 92 T HA 0.472 4.795 4.350 -0.044 0.000 0.301 92 T C 0.306 175.013 174.700 0.011 0.000 1.049 92 T CA -0.463 61.649 62.100 0.019 0.000 1.095 92 T CB 0.060 68.953 68.868 0.041 0.000 0.976 92 T HN 0.646 nan 8.240 nan 0.000 0.539 93 S N -0.000 115.702 115.700 0.004 0.000 2.570 93 S HA 0.927 5.371 4.470 -0.044 0.000 0.270 93 S C -0.273 174.330 174.600 0.005 0.000 1.149 93 S CA -0.361 57.841 58.200 0.003 0.000 0.837 93 S CB 1.656 64.856 63.200 0.000 0.000 1.124 93 S HN 1.893 nan 8.310 nan 0.000 0.465 94 G N 0.327 109.128 108.800 0.002 0.000 2.324 94 G HA2 0.391 4.324 3.960 -0.044 0.000 0.293 94 G HA3 0.391 4.324 3.960 -0.044 0.000 0.293 94 G C -0.003 174.891 174.900 -0.009 0.000 1.297 94 G CA -0.070 45.034 45.100 0.006 0.000 0.853 94 G HN 0.981 nan 8.290 nan 0.000 0.535 95 S N -0.277 115.415 115.700 -0.014 0.000 2.470 95 S HA 0.297 4.740 4.470 -0.044 0.000 0.225 95 S C 0.392 174.967 174.600 -0.041 0.000 1.006 95 S CA 1.631 59.816 58.200 -0.026 0.000 0.934 95 S CB -0.260 62.924 63.200 -0.027 0.000 0.778 95 S HN 1.020 nan 8.310 nan 0.000 0.517 96 D N -1.414 118.952 120.400 -0.056 0.000 2.738 96 D HA 0.244 4.857 4.640 -0.044 0.000 0.308 96 D C -0.148 176.071 176.300 -0.136 0.000 1.311 96 D CA -0.790 53.155 54.000 -0.092 0.000 0.799 96 D CB -0.180 40.567 40.800 -0.090 0.000 1.332 96 D HN -0.308 nan 8.370 nan 0.000 0.441 97 N N -0.451 118.099 118.700 -0.250 0.000 2.166 97 N HA -0.103 4.611 4.740 -0.044 0.000 0.186 97 N C 1.426 176.759 175.510 -0.294 0.000 1.019 97 N CA 1.346 54.138 53.050 -0.430 0.000 0.856 97 N CB -0.606 37.268 38.487 -1.022 0.000 0.993 97 N HN 0.525 nan 8.380 nan 0.000 0.426 98 c N 0.736 119.210 118.600 -0.211 0.000 2.453 98 c HA -0.013 4.530 4.570 -0.044 0.000 0.277 98 c C 2.445 176.542 174.090 0.011 0.000 1.262 98 c CA 0.112 56.400 56.329 -0.069 0.000 1.718 98 c CB -1.314 41.151 42.510 -0.075 0.000 2.031 98 c HN 0.563 nan 8.230 nan 0.000 0.480 99 N N 0.806 119.500 118.700 -0.011 0.000 2.309 99 N HA -0.124 4.589 4.740 -0.044 0.000 0.182 99 N C 1.680 177.242 175.510 0.087 0.000 1.018 99 N CA 0.894 53.973 53.050 0.048 0.000 0.876 99 N CB -0.105 38.381 38.487 -0.001 0.000 0.972 99 N HN 0.561 nan 8.380 nan 0.000 0.434 100 K N 0.369 120.787 120.400 0.029 0.000 2.057 100 K HA -0.070 4.224 4.320 -0.044 0.000 0.207 100 K C 1.946 178.574 176.600 0.048 0.000 1.049 100 K CA 0.940 57.245 56.287 0.030 0.000 0.931 100 K CB 0.082 32.589 32.500 0.011 0.000 0.714 100 K HN 0.186 nan 8.250 nan 0.000 0.440 101 I N 0.203 120.827 120.570 0.090 0.000 2.439 101 I HA -0.216 3.927 4.170 -0.044 0.000 0.251 101 I C 2.206 178.339 176.117 0.027 0.000 1.139 101 I CA 1.123 62.490 61.300 0.112 0.000 1.438 101 I CB -1.102 37.037 38.000 0.232 0.000 1.085 101 I HN 0.156 nan 8.210 nan 0.000 0.427 102 Y N 2.952 123.226 120.300 -0.043 0.000 2.128 102 Y HA -0.288 4.234 4.550 -0.046 0.000 0.284 102 Y C 2.387 178.202 175.900 -0.142 0.000 1.154 102 Y CA 1.926 59.976 58.100 -0.084 0.000 1.149 102 Y CB -0.435 37.994 38.460 -0.052 0.000 0.976 102 Y HN 0.186 nan 8.280 nan 0.000 0.505 103 N N 0.436 119.041 118.700 -0.158 0.000 2.120 103 N HA -0.168 4.545 4.740 -0.044 0.000 0.188 103 N C 1.870 177.193 175.510 -0.312 0.000 1.024 103 N CA 1.431 54.328 53.050 -0.255 0.000 0.852 103 N CB -0.730 37.722 38.487 -0.059 0.000 1.003 103 N HN 0.441 nan 8.380 nan 0.000 0.424 104 L N 1.234 122.297 121.223 -0.266 0.000 2.017 104 L HA -0.038 4.276 4.340 -0.044 0.000 0.208 104 L C 2.108 178.584 176.870 -0.656 0.000 1.073 104 L CA 1.692 56.337 54.840 -0.323 0.000 0.745 104 L CB -1.054 40.894 42.059 -0.186 0.000 0.894 104 L HN 0.127 nan 8.230 nan 0.000 0.432 105 A N -0.713 121.523 122.820 -0.973 0.000 1.908 105 A HA -0.209 4.085 4.320 -0.044 0.000 0.218 105 A C 2.318 179.410 177.584 -0.821 0.000 1.181 105 A CA 1.781 52.932 52.037 -1.476 0.000 0.627 105 A CB -0.557 17.715 19.000 -1.214 0.000 0.818 105 A HN 0.408 nan 8.150 nan 0.000 0.445 106 K N -0.557 119.450 120.400 -0.654 0.000 2.026 106 K HA -0.161 4.132 4.320 -0.044 0.000 0.208 106 K C 2.203 178.612 176.600 -0.318 0.000 1.048 106 K CA 1.372 57.370 56.287 -0.482 0.000 0.929 106 K CB -1.113 31.032 32.500 -0.591 0.000 0.713 106 K HN 0.597 nan 8.250 nan 0.000 0.439 107 c N 0.837 119.257 118.600 -0.301 0.000 2.432 107 c HA -0.078 4.466 4.570 -0.044 0.000 0.277 107 c C 2.729 176.734 174.090 -0.141 0.000 1.249 107 c CA 0.676 56.896 56.329 -0.182 0.000 1.725 107 c CB -0.743 41.676 42.510 -0.153 0.000 2.028 107 c HN 0.219 nan 8.230 nan 0.000 0.477 108 V N 0.674 120.478 119.914 -0.184 0.000 2.307 108 V HA -0.244 3.850 4.120 -0.044 0.000 0.245 108 V C 2.580 178.664 176.094 -0.016 0.000 1.045 108 V CA 2.264 64.530 62.300 -0.057 0.000 1.024 108 V CB -0.940 30.901 31.823 0.030 0.000 0.651 108 V HN 0.599 nan 8.190 nan 0.000 0.449 109 Q N -0.334 119.419 119.800 -0.078 0.000 2.170 109 Q HA -0.246 4.067 4.340 -0.044 0.000 0.203 109 Q C 2.179 178.173 176.000 -0.010 0.000 0.976 109 Q CA 1.647 57.446 55.803 -0.007 0.000 0.858 109 Q CB -0.160 28.555 28.738 -0.038 0.000 0.907 109 Q HN 0.708 nan 8.270 nan 0.000 0.433 110 E N -0.390 119.781 120.200 -0.048 0.000 2.274 110 E HA -0.060 4.264 4.350 -0.044 0.000 0.194 110 E C 1.568 178.161 176.600 -0.011 0.000 0.996 110 E CA 0.891 57.272 56.400 -0.032 0.000 0.840 110 E CB 0.320 29.988 29.700 -0.053 0.000 0.772 110 E HN 0.143 nan 8.360 nan 0.000 0.491 111 S N -0.445 115.251 115.700 -0.006 0.000 2.545 111 S HA 0.294 4.738 4.470 -0.044 0.000 0.232 111 S C 0.519 175.133 174.600 0.024 0.000 1.070 111 S CA 0.084 58.286 58.200 0.004 0.000 0.923 111 S CB 1.305 64.503 63.200 -0.002 0.000 0.806 111 S HN 0.177 nan 8.310 nan 0.000 0.506 112 A N 2.426 125.272 122.820 0.044 0.000 2.768 112 A HA 0.565 4.858 4.320 -0.044 0.000 0.298 112 A C -2.938 174.710 177.584 0.105 0.000 1.159 112 A CA -0.939 51.137 52.037 0.065 0.000 0.783 112 A CB 0.897 19.934 19.000 0.063 0.000 1.333 112 A HN 0.072 nan 8.150 nan 0.000 0.412 113 P HA 0.273 nan 4.420 nan 0.000 0.250 113 P C -0.658 176.744 177.300 0.169 0.000 1.808 113 P CA 0.215 63.399 63.100 0.141 0.000 1.117 113 P CB 0.719 32.480 31.700 0.102 0.000 1.602 114 D N -1.014 119.492 120.400 0.176 0.000 2.441 114 D HA 0.033 4.647 4.640 -0.044 0.000 0.210 114 D C 1.784 178.285 176.300 0.336 0.000 1.102 114 D CA 0.255 54.391 54.000 0.228 0.000 0.840 114 D CB 0.499 41.393 40.800 0.158 0.000 0.990 114 D HN -0.036 nan 8.370 nan 0.000 0.505 115 V N -0.110 119.985 119.914 0.302 0.000 2.500 115 V HA -0.010 4.083 4.120 -0.044 0.000 0.243 115 V C 0.852 177.254 176.094 0.514 0.000 1.039 115 V CA 0.375 62.865 62.300 0.317 0.000 1.053 115 V CB 0.153 32.102 31.823 0.210 0.000 0.695 115 V HN 0.320 nan 8.190 nan 0.000 0.463 116 W N 1.510 122.984 121.300 0.291 0.000 2.422 116 W HA 0.373 5.003 4.660 -0.051 0.000 0.349 116 W C -1.176 175.525 176.519 0.305 0.000 1.062 116 W CA -0.580 56.924 57.345 0.265 0.000 1.497 116 W CB 0.797 30.343 29.460 0.142 0.000 1.407 116 W HN 0.148 nan 8.180 nan 0.000 0.393 117 F N 5.261 125.147 119.950 -0.107 0.000 2.495 117 F HA 0.530 5.032 4.527 -0.042 0.000 0.327 117 F C -1.156 174.453 175.800 -0.318 0.000 1.103 117 F CA -0.815 57.080 58.000 -0.176 0.000 0.949 117 F CB 1.356 40.128 39.000 -0.379 0.000 1.142 117 F HN -0.147 nan 8.300 nan 0.000 0.457 118 V N 7.401 126.753 119.914 -0.937 0.000 2.384 118 V HA 0.362 4.456 4.120 -0.044 0.000 0.287 118 V C 0.478 176.110 176.094 -0.770 0.000 1.020 118 V CA -0.764 61.175 62.300 -0.602 0.000 0.850 118 V CB 1.269 32.971 31.823 -0.201 0.000 0.987 118 V HN 0.693 nan 8.190 nan 0.000 0.436 119 I N 0.000 120.375 120.570 -0.325 0.000 2.984 119 I HA 0.000 4.143 4.170 -0.044 0.000 0.288 119 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 119 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494