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 2pi2_1_H DATA FIRST_RESID 2 DATA SEQUENCE VDMMDLPRSR INAGMLAQFI DKPVCFVGRL EKIHPTGKMF ILSDGEGKNG DATA SEQUENCE TIELMEPLDE EISGIVEVVG RVTAKATILC TSYVQFKEDS HPFDLGLYNE DATA SEQUENCE AVKIIHDFPQ FYPLGIV 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.017 0.000 1.182 2 V CA 0.000 62.308 62.300 0.014 0.000 1.235 2 V CB 0.000 31.830 31.823 0.012 0.000 1.184 3 D N 3.204 123.616 120.400 0.021 0.000 2.845 3 D HA 0.325 4.965 4.640 -0.001 0.000 0.155 3 D C 0.742 177.060 176.300 0.030 0.000 1.490 3 D CA 1.142 55.156 54.000 0.022 0.000 1.548 3 D CB 0.570 41.382 40.800 0.021 0.000 1.523 3 D HN 0.826 nan 8.370 nan 0.000 0.233 4 M N 0.923 120.544 119.600 0.036 0.000 3.157 4 M HA 0.430 4.910 4.480 -0.001 0.000 0.213 4 M C 0.058 176.381 176.300 0.039 0.000 1.177 4 M CA -0.258 55.064 55.300 0.036 0.000 1.109 4 M CB 1.219 33.845 32.600 0.042 0.000 1.262 4 M HN -0.071 nan 8.290 nan 0.000 0.570 5 M N 1.004 120.624 119.600 0.032 0.000 2.562 5 M HA 0.010 4.489 4.480 -0.001 0.000 0.257 5 M C 0.558 176.875 176.300 0.029 0.000 1.099 5 M CA 1.329 56.648 55.300 0.032 0.000 1.099 5 M CB 0.045 32.660 32.600 0.025 0.000 1.427 5 M HN 0.412 nan 8.290 nan 0.000 0.489 6 D N -0.024 120.392 120.400 0.027 0.000 2.325 6 D HA 0.223 4.862 4.640 -0.001 0.000 0.225 6 D C -0.129 176.188 176.300 0.028 0.000 1.096 6 D CA 0.371 54.385 54.000 0.024 0.000 0.844 6 D CB 0.358 41.169 40.800 0.019 0.000 0.925 6 D HN 0.289 nan 8.370 nan 0.000 0.513 7 L N 0.499 121.744 121.223 0.036 0.000 2.323 7 L HA 0.419 4.758 4.340 -0.001 0.000 0.265 7 L C -2.405 174.496 176.870 0.052 0.000 1.012 7 L CA -2.209 52.657 54.840 0.043 0.000 0.820 7 L CB 2.088 44.176 42.059 0.049 0.000 1.334 7 L HN -0.341 nan 8.230 nan 0.000 0.427 8 P HA 0.243 nan 4.420 nan 0.000 0.271 8 P C -1.285 176.071 177.300 0.094 0.000 1.216 8 P CA -0.259 62.883 63.100 0.071 0.000 0.776 8 P CB 0.499 32.240 31.700 0.069 0.000 0.881 9 R N 1.402 121.965 120.500 0.105 0.000 2.439 9 R HA 0.431 4.770 4.340 -0.001 0.000 0.310 9 R C -0.446 175.930 176.300 0.126 0.000 0.955 9 R CA -0.419 55.750 56.100 0.115 0.000 0.853 9 R CB 1.287 31.649 30.300 0.104 0.000 1.171 9 R HN 0.367 nan 8.270 nan 0.000 0.449 10 S N 2.737 118.510 115.700 0.121 0.000 2.505 10 S HA 0.208 4.678 4.470 -0.001 0.000 0.276 10 S C 0.065 174.686 174.600 0.035 0.000 1.274 10 S CA -0.477 57.776 58.200 0.090 0.000 1.053 10 S CB 0.573 63.813 63.200 0.066 0.000 0.919 10 S HN 0.349 nan 8.310 nan 0.000 0.490 11 R N 2.829 123.383 120.500 0.089 0.000 2.288 11 R HA 0.345 4.684 4.340 -0.001 0.000 0.330 11 R C 0.212 176.551 176.300 0.066 0.000 1.069 11 R CA 0.044 56.202 56.100 0.097 0.000 0.941 11 R CB -0.243 30.122 30.300 0.109 0.000 0.998 11 R HN 0.640 nan 8.270 nan 0.000 0.452 12 I N -0.333 120.192 120.570 -0.074 0.000 3.108 12 I HA 0.553 4.723 4.170 -0.001 0.000 0.312 12 I C -0.654 175.303 176.117 -0.266 0.000 1.095 12 I CA -1.396 59.766 61.300 -0.231 0.000 1.000 12 I CB 2.276 40.048 38.000 -0.380 0.000 1.229 12 I HN 0.392 nan 8.210 nan 0.000 0.454 13 N N 1.900 120.452 118.700 -0.246 0.000 2.619 13 N HA 0.570 5.310 4.740 -0.001 0.000 0.294 13 N C 0.453 175.980 175.510 0.028 0.000 1.279 13 N CA -0.361 52.536 53.050 -0.254 0.000 0.867 13 N CB 0.987 39.373 38.487 -0.169 0.000 1.329 13 N HN 0.789 nan 8.380 nan 0.000 0.557 14 A N -0.623 122.308 122.820 0.184 0.000 1.972 14 A HA 0.069 4.388 4.320 -0.001 0.000 0.219 14 A C 1.882 179.548 177.584 0.137 0.000 1.169 14 A CA 1.709 53.927 52.037 0.303 0.000 0.635 14 A CB -1.645 17.520 19.000 0.275 0.000 0.810 14 A HN 0.806 nan 8.150 nan 0.000 0.446 15 G N -1.026 107.817 108.800 0.072 0.000 2.509 15 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.218 15 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.218 15 G C 1.373 176.300 174.900 0.045 0.000 1.124 15 G CA 0.966 46.092 45.100 0.043 0.000 0.776 15 G HN 0.521 nan 8.290 nan 0.000 0.547 16 M N -0.323 119.303 119.600 0.043 0.000 2.465 16 M HA 0.329 4.808 4.480 -0.001 0.000 0.249 16 M C 2.051 178.472 176.300 0.201 0.000 1.130 16 M CA -0.033 55.321 55.300 0.090 0.000 1.067 16 M CB 0.158 32.712 32.600 -0.076 0.000 1.394 16 M HN 0.086 nan 8.290 nan 0.000 0.483 17 L N 0.396 121.706 121.223 0.144 0.000 2.013 17 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 17 L C 2.790 179.752 176.870 0.153 0.000 1.073 17 L CA 1.551 56.481 54.840 0.150 0.000 0.753 17 L CB -0.706 41.411 42.059 0.097 0.000 0.890 17 L HN 0.349 nan 8.230 nan 0.000 0.432 18 A N -1.006 121.879 122.820 0.109 0.000 2.070 18 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 18 A C 2.045 179.672 177.584 0.071 0.000 1.159 18 A CA 1.430 53.511 52.037 0.073 0.000 0.656 18 A CB -0.287 18.741 19.000 0.046 0.000 0.800 18 A HN 0.416 nan 8.150 nan 0.000 0.453 19 Q N -2.163 117.706 119.800 0.115 0.000 2.360 19 Q HA 0.287 4.626 4.340 -0.001 0.000 0.202 19 Q C -0.106 175.824 176.000 -0.117 0.000 0.915 19 Q CA 0.454 56.268 55.803 0.018 0.000 0.943 19 Q CB 0.057 28.811 28.738 0.026 0.000 1.064 19 Q HN 0.655 nan 8.270 nan 0.000 0.511 20 F N -0.443 119.517 119.950 0.018 0.000 2.805 20 F HA 0.354 4.881 4.527 -0.000 0.000 0.317 20 F C -0.025 175.791 175.800 0.027 0.000 1.146 20 F CA -0.817 57.202 58.000 0.032 0.000 1.265 20 F CB 0.489 39.519 39.000 0.050 0.000 0.992 20 F HN -0.108 nan 8.300 nan 0.000 0.511 21 I N 1.026 121.657 120.570 0.103 0.000 2.752 21 I HA -0.128 4.041 4.170 -0.001 0.000 0.289 21 I C 1.047 177.198 176.117 0.057 0.000 1.197 21 I CA 0.823 62.164 61.300 0.068 0.000 1.432 21 I CB 0.189 38.208 38.000 0.031 0.000 1.359 21 I HN 0.267 nan 8.210 nan 0.000 0.571 22 D N 2.863 123.298 120.400 0.058 0.000 3.079 22 D HA -0.169 4.471 4.640 -0.001 0.000 0.214 22 D C -0.298 176.045 176.300 0.072 0.000 1.145 22 D CA 1.235 55.265 54.000 0.050 0.000 0.958 22 D CB -0.182 40.635 40.800 0.028 0.000 1.117 22 D HN 0.299 nan 8.370 nan 0.000 0.416 23 K N 0.167 120.640 120.400 0.122 0.000 2.123 23 K HA 0.552 4.871 4.320 -0.001 0.000 0.259 23 K C -2.524 174.174 176.600 0.163 0.000 0.960 23 K CA -1.807 54.580 56.287 0.167 0.000 0.872 23 K CB 0.837 33.512 32.500 0.292 0.000 1.079 23 K HN 0.019 nan 8.250 nan 0.000 0.440 24 P HA 0.096 nan 4.420 nan 0.000 0.276 24 P C -0.576 176.803 177.300 0.133 0.000 1.235 24 P CA -0.426 62.745 63.100 0.118 0.000 0.772 24 P CB 0.780 32.540 31.700 0.099 0.000 0.871 25 V N 0.817 120.793 119.914 0.103 0.000 3.130 25 V HA 0.697 4.816 4.120 -0.001 0.000 0.310 25 V C -1.223 174.932 176.094 0.101 0.000 1.158 25 V CA -1.026 61.320 62.300 0.077 0.000 1.029 25 V CB 2.091 33.939 31.823 0.042 0.000 1.057 25 V HN 0.650 nan 8.190 nan 0.000 0.436 26 C N 3.358 122.723 119.300 0.108 0.000 2.344 26 C HA 0.764 5.223 4.460 -0.001 0.000 0.326 26 C C -0.856 174.237 174.990 0.172 0.000 1.201 26 C CA -0.556 58.548 59.018 0.144 0.000 1.410 26 C CB -0.286 27.542 27.740 0.147 0.000 2.070 26 C HN 0.916 nan 8.230 nan 0.000 0.445 27 F N 6.234 126.201 119.950 0.029 0.000 2.427 27 F HA 0.664 5.191 4.527 -0.001 0.000 0.348 27 F C -0.411 175.366 175.800 -0.037 0.000 1.125 27 F CA -0.433 57.577 58.000 0.017 0.000 0.989 27 F CB 1.304 40.298 39.000 -0.008 0.000 1.165 27 F HN 0.385 nan 8.300 nan 0.000 0.442 28 V N 5.868 125.667 119.914 -0.192 0.000 2.394 28 V HA 0.867 4.986 4.120 -0.001 0.000 0.282 28 V C 0.242 176.190 176.094 -0.244 0.000 1.031 28 V CA -0.172 61.926 62.300 -0.335 0.000 0.881 28 V CB 0.826 32.177 31.823 -0.786 0.000 0.982 28 V HN 0.962 nan 8.190 nan 0.000 0.451 29 G N 3.916 112.670 108.800 -0.076 0.000 2.645 29 G HA2 0.572 4.532 3.960 -0.001 0.000 0.292 29 G HA3 0.572 4.532 3.960 -0.001 0.000 0.292 29 G C -1.538 173.372 174.900 0.017 0.000 1.415 29 G CA -1.003 44.139 45.100 0.069 0.000 0.785 29 G HN 0.605 nan 8.290 nan 0.000 0.483 30 R N -0.002 120.535 120.500 0.062 0.000 2.297 30 R HA 0.478 4.818 4.340 -0.001 0.000 0.308 30 R C -0.367 175.955 176.300 0.037 0.000 1.029 30 R CA -0.711 55.408 56.100 0.031 0.000 0.929 30 R CB 1.024 31.353 30.300 0.048 0.000 1.046 30 R HN 0.436 nan 8.270 nan 0.000 0.461 31 L N 4.801 126.016 121.223 -0.012 0.000 2.562 31 L HA 0.005 4.345 4.340 -0.001 0.000 0.271 31 L C 0.622 177.494 176.870 0.003 0.000 1.167 31 L CA 0.722 55.548 54.840 -0.024 0.000 0.917 31 L CB 0.633 42.616 42.059 -0.126 0.000 1.187 31 L HN 0.772 nan 8.230 nan 0.000 0.482 32 E N 4.402 124.624 120.200 0.036 0.000 2.110 32 E HA 0.155 4.504 4.350 -0.001 0.000 0.193 32 E C -0.212 176.403 176.600 0.024 0.000 0.950 32 E CA 0.818 57.237 56.400 0.032 0.000 0.840 32 E CB 0.274 29.999 29.700 0.043 0.000 0.809 32 E HN 0.604 nan 8.360 nan 0.000 0.465 33 K N 0.478 120.904 120.400 0.043 0.000 2.502 33 K HA 0.567 4.887 4.320 -0.001 0.000 0.257 33 K C -0.528 176.117 176.600 0.074 0.000 0.938 33 K CA -0.492 55.819 56.287 0.039 0.000 0.819 33 K CB 2.586 35.107 32.500 0.035 0.000 1.333 33 K HN -0.109 nan 8.250 nan 0.000 0.434 34 I N 1.309 121.912 120.570 0.055 0.000 2.509 34 I HA 0.178 4.347 4.170 -0.001 0.000 0.293 34 I C -0.063 176.112 176.117 0.097 0.000 1.020 34 I CA -1.009 60.347 61.300 0.093 0.000 1.088 34 I CB 1.743 39.757 38.000 0.024 0.000 1.267 34 I HN 0.666 nan 8.210 nan 0.000 0.430 35 H N 7.699 126.795 119.070 0.044 0.000 2.897 35 H HA 0.062 4.618 4.556 -0.001 0.000 0.347 35 H C -1.820 173.517 175.328 0.015 0.000 1.068 35 H CA -0.343 55.718 56.048 0.022 0.000 1.426 35 H CB 1.058 30.832 29.762 0.020 0.000 1.410 35 H HN 0.302 nan 8.280 nan 0.000 0.597 36 P HA -0.176 nan 4.420 nan 0.000 0.217 36 P C 0.804 178.087 177.300 -0.029 0.000 1.148 36 P CA 2.269 65.237 63.100 -0.219 0.000 0.828 36 P CB 0.190 31.713 31.700 -0.296 0.000 0.783 37 T N -6.338 108.317 114.554 0.168 0.000 3.092 37 T HA 0.441 4.791 4.350 -0.001 0.000 0.258 37 T C 1.269 176.108 174.700 0.232 0.000 1.031 37 T CA 0.201 62.437 62.100 0.225 0.000 0.925 37 T CB -0.518 68.475 68.868 0.208 0.000 1.036 37 T HN 0.226 nan 8.240 nan 0.000 0.544 38 G N 2.022 110.994 108.800 0.287 0.000 2.147 38 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.244 38 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.244 38 G C 0.683 175.634 174.900 0.086 0.000 1.005 38 G CA 0.393 45.593 45.100 0.166 0.000 0.713 38 G HN 0.558 nan 8.290 nan 0.000 0.515 39 K N -1.063 119.292 120.400 -0.075 0.000 2.365 39 K HA 0.251 4.571 4.320 -0.001 0.000 0.199 39 K C 1.158 177.642 176.600 -0.194 0.000 1.045 39 K CA 1.216 57.345 56.287 -0.264 0.000 0.962 39 K CB 0.120 32.219 32.500 -0.669 0.000 0.759 39 K HN 0.558 nan 8.250 nan 0.000 0.469 40 M N 0.027 119.573 119.600 -0.091 0.000 2.694 40 M HA 0.246 4.725 4.480 -0.001 0.000 0.276 40 M C -2.025 174.316 176.300 0.068 0.000 1.167 40 M CA -0.732 54.500 55.300 -0.114 0.000 0.849 40 M CB 1.474 33.977 32.600 -0.162 0.000 1.705 40 M HN -0.015 nan 8.290 nan 0.000 0.504 41 F N 1.631 121.529 119.950 -0.086 0.000 2.685 41 F HA 0.852 5.378 4.527 -0.001 0.000 0.315 41 F C -1.702 174.037 175.800 -0.102 0.000 1.126 41 F CA -1.132 56.817 58.000 -0.085 0.000 0.950 41 F CB 1.052 39.981 39.000 -0.120 0.000 1.360 41 F HN 0.345 nan 8.300 nan 0.000 0.469 42 I N 3.406 124.072 120.570 0.159 0.000 2.406 42 I HA 0.457 4.626 4.170 -0.001 0.000 0.290 42 I C -0.787 175.399 176.117 0.115 0.000 0.999 42 I CA -0.632 60.692 61.300 0.040 0.000 1.124 42 I CB 1.542 39.554 38.000 0.020 0.000 1.289 42 I HN 0.582 nan 8.210 nan 0.000 0.441 43 L N 4.044 125.296 121.223 0.048 0.000 2.334 43 L HA 0.453 4.792 4.340 -0.001 0.000 0.276 43 L C 0.315 177.288 176.870 0.172 0.000 1.014 43 L CA -0.536 54.384 54.840 0.133 0.000 0.815 43 L CB 2.112 44.287 42.059 0.193 0.000 1.268 43 L HN 0.552 nan 8.230 nan 0.000 0.428 44 S N 1.103 116.916 115.700 0.187 0.000 2.437 44 S HA 0.323 4.793 4.470 -0.001 0.000 0.305 44 S C -0.575 174.145 174.600 0.201 0.000 1.109 44 S CA -0.926 57.379 58.200 0.175 0.000 1.099 44 S CB 0.767 64.029 63.200 0.104 0.000 1.004 44 S HN 0.674 nan 8.310 nan 0.000 0.475 45 D N 3.394 123.913 120.400 0.199 0.000 2.447 45 D HA 0.298 4.938 4.640 -0.001 0.000 0.265 45 D C 1.497 177.835 176.300 0.062 0.000 1.250 45 D CA -0.143 53.894 54.000 0.062 0.000 1.046 45 D CB -0.268 40.498 40.800 -0.058 0.000 1.095 45 D HN 0.508 nan 8.370 nan 0.000 0.555 46 G N -1.312 107.521 108.800 0.055 0.000 2.559 46 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 46 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 46 G C 0.797 175.722 174.900 0.042 0.000 1.126 46 G CA 0.671 45.813 45.100 0.070 0.000 0.778 46 G HN 0.726 nan 8.290 nan 0.000 0.543 47 E N -0.606 119.613 120.200 0.032 0.000 2.499 47 E HA 0.365 4.714 4.350 -0.001 0.000 0.199 47 E C 1.249 177.871 176.600 0.037 0.000 1.016 47 E CA 0.037 56.453 56.400 0.027 0.000 0.933 47 E CB -0.057 29.652 29.700 0.015 0.000 1.050 47 E HN 0.252 nan 8.360 nan 0.000 0.462 48 G N 1.827 110.657 108.800 0.050 0.000 2.143 48 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.248 48 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.248 48 G C -0.118 174.820 174.900 0.063 0.000 0.991 48 G CA 0.140 45.273 45.100 0.055 0.000 0.689 48 G HN 0.144 nan 8.290 nan 0.000 0.522 49 K N 0.378 120.826 120.400 0.080 0.000 2.138 49 K HA 0.437 4.757 4.320 -0.001 0.000 0.263 49 K C -0.062 176.620 176.600 0.137 0.000 0.965 49 K CA -0.968 55.373 56.287 0.090 0.000 0.868 49 K CB 0.949 33.498 32.500 0.082 0.000 1.083 49 K HN 0.126 nan 8.250 nan 0.000 0.443 50 N N 0.502 119.261 118.700 0.098 0.000 2.479 50 N HA 0.330 5.070 4.740 -0.001 0.000 0.285 50 N C -0.099 175.431 175.510 0.032 0.000 1.075 50 N CA -0.160 52.936 53.050 0.077 0.000 0.967 50 N CB 1.569 40.074 38.487 0.029 0.000 1.137 50 N HN 0.681 nan 8.380 nan 0.000 0.472 51 G N 0.018 108.766 108.800 -0.088 0.000 2.415 51 G HA2 0.401 4.360 3.960 -0.001 0.000 0.327 51 G HA3 0.401 4.360 3.960 -0.001 0.000 0.327 51 G C -0.578 174.110 174.900 -0.354 0.000 1.182 51 G CA -0.389 44.496 45.100 -0.358 0.000 0.924 51 G HN 0.327 nan 8.290 nan 0.000 0.470 52 T N 3.270 117.653 114.554 -0.285 0.000 2.749 52 T HA 0.334 4.684 4.350 -0.001 0.000 0.295 52 T C 0.232 174.710 174.700 -0.371 0.000 0.936 52 T CA -0.128 61.811 62.100 -0.268 0.000 1.060 52 T CB 0.715 69.481 68.868 -0.171 0.000 0.904 52 T HN 0.217 nan 8.240 nan 0.000 0.500 53 I N 3.721 123.987 120.570 -0.506 0.000 2.328 53 I HA 0.317 4.487 4.170 -0.001 0.000 0.287 53 I C 0.556 176.330 176.117 -0.573 0.000 1.012 53 I CA -0.811 60.092 61.300 -0.662 0.000 1.195 53 I CB 0.679 37.962 38.000 -1.195 0.000 1.350 53 I HN 0.626 nan 8.210 nan 0.000 0.464 54 E N 6.138 126.125 120.200 -0.356 0.000 2.227 54 E HA 0.508 4.857 4.350 -0.001 0.000 0.282 54 E C -0.796 175.684 176.600 -0.199 0.000 1.015 54 E CA -0.643 55.608 56.400 -0.247 0.000 0.823 54 E CB 2.042 31.643 29.700 -0.165 0.000 1.081 54 E HN 0.426 nan 8.360 nan 0.000 0.396 55 L N 3.642 124.777 121.223 -0.148 0.000 2.307 55 L HA 0.267 4.606 4.340 -0.001 0.000 0.282 55 L C 1.253 178.106 176.870 -0.028 0.000 1.051 55 L CA -0.239 54.568 54.840 -0.055 0.000 0.804 55 L CB 1.144 43.214 42.059 0.018 0.000 1.197 55 L HN 0.692 nan 8.230 nan 0.000 0.431 56 M N 2.001 121.603 119.600 0.003 0.000 2.077 56 M HA -0.032 4.447 4.480 -0.001 0.000 0.261 56 M C 0.049 176.360 176.300 0.018 0.000 1.070 56 M CA 1.764 57.068 55.300 0.007 0.000 1.125 56 M CB 0.354 32.966 32.600 0.019 0.000 1.339 56 M HN 0.498 nan 8.290 nan 0.000 0.409 57 E N 1.333 121.560 120.200 0.045 0.000 2.129 57 E HA 0.348 4.697 4.350 -0.001 0.000 0.268 57 E C -2.368 174.276 176.600 0.073 0.000 0.900 57 E CA -2.289 54.142 56.400 0.050 0.000 0.755 57 E CB 1.019 30.752 29.700 0.054 0.000 1.117 57 E HN 0.188 nan 8.360 nan 0.000 0.410 58 P HA -0.112 nan 4.420 nan 0.000 0.266 58 P C -0.366 176.990 177.300 0.093 0.000 1.186 58 P CA 0.180 63.314 63.100 0.057 0.000 0.767 58 P CB 0.493 32.212 31.700 0.033 0.000 0.820 59 L N 2.880 124.167 121.223 0.108 0.000 2.578 59 L HA -0.083 4.257 4.340 -0.001 0.000 0.279 59 L C 1.363 178.284 176.870 0.086 0.000 1.227 59 L CA 0.514 55.420 54.840 0.111 0.000 0.900 59 L CB 0.071 42.165 42.059 0.059 0.000 1.144 59 L HN 0.437 nan 8.230 nan 0.000 0.496 60 D N 1.668 122.125 120.400 0.095 0.000 2.249 60 D HA -0.026 4.614 4.640 -0.001 0.000 0.205 60 D C 0.541 176.870 176.300 0.048 0.000 0.962 60 D CA 0.847 54.886 54.000 0.064 0.000 0.860 60 D CB 0.440 41.277 40.800 0.060 0.000 0.955 60 D HN 0.737 nan 8.370 nan 0.000 0.505 61 E N -0.254 119.976 120.200 0.050 0.000 2.445 61 E HA 0.362 4.712 4.350 -0.001 0.000 0.279 61 E C -1.118 175.479 176.600 -0.005 0.000 1.018 61 E CA -0.932 55.482 56.400 0.024 0.000 0.816 61 E CB 1.382 31.098 29.700 0.026 0.000 1.356 61 E HN -0.319 nan 8.360 nan 0.000 0.462 62 E N 1.444 121.631 120.200 -0.021 0.000 2.366 62 E HA 0.230 4.580 4.350 -0.001 0.000 0.266 62 E C -0.402 176.149 176.600 -0.083 0.000 1.015 62 E CA -0.137 56.230 56.400 -0.056 0.000 0.906 62 E CB 0.441 30.117 29.700 -0.040 0.000 0.979 62 E HN 0.462 nan 8.360 nan 0.000 0.443 63 I N 0.448 120.917 120.570 -0.168 0.000 2.863 63 I HA 0.753 4.922 4.170 -0.001 0.000 0.311 63 I C -0.093 175.907 176.117 -0.195 0.000 1.026 63 I CA -0.909 60.266 61.300 -0.208 0.000 1.077 63 I CB 2.175 39.928 38.000 -0.412 0.000 1.262 63 I HN 0.343 nan 8.210 nan 0.000 0.461 64 S N 1.332 116.940 115.700 -0.154 0.000 2.570 64 S HA 0.792 5.261 4.470 -0.001 0.000 0.270 64 S C -0.128 174.418 174.600 -0.089 0.000 1.149 64 S CA 0.346 58.483 58.200 -0.106 0.000 0.837 64 S CB 1.263 64.428 63.200 -0.059 0.000 1.124 64 S HN 1.772 nan 8.310 nan 0.000 0.465 65 G N 2.592 111.355 108.800 -0.061 0.000 2.509 65 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.259 65 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.259 65 G C -0.775 174.088 174.900 -0.062 0.000 1.169 65 G CA 0.039 45.119 45.100 -0.033 0.000 0.953 65 G HN 0.872 nan 8.290 nan 0.000 0.563 66 I N 1.671 122.195 120.570 -0.076 0.000 2.342 66 I HA 0.519 4.689 4.170 -0.001 0.000 0.291 66 I C 0.627 176.529 176.117 -0.357 0.000 1.010 66 I CA -0.407 60.766 61.300 -0.213 0.000 1.308 66 I CB 0.589 38.438 38.000 -0.253 0.000 1.400 66 I HN 0.428 nan 8.210 nan 0.000 0.488 67 V N 5.980 125.663 119.914 -0.385 0.000 2.656 67 V HA 0.394 4.513 4.120 -0.001 0.000 0.307 67 V C -0.024 175.825 176.094 -0.409 0.000 1.051 67 V CA -0.868 61.235 62.300 -0.330 0.000 0.893 67 V CB 2.357 34.072 31.823 -0.180 0.000 0.999 67 V HN 0.714 nan 8.190 nan 0.000 0.426 68 E N 2.977 122.940 120.200 -0.394 0.000 2.113 68 E HA 0.598 4.947 4.350 -0.001 0.000 0.273 68 E C -1.632 175.010 176.600 0.070 0.000 0.924 68 E CA -0.394 55.864 56.400 -0.238 0.000 0.764 68 E CB 1.922 31.478 29.700 -0.241 0.000 1.104 68 E HN 0.498 nan 8.360 nan 0.000 0.406 69 V N 5.205 125.203 119.914 0.140 0.000 2.435 69 V HA 0.294 4.413 4.120 -0.001 0.000 0.290 69 V C -0.314 175.875 176.094 0.158 0.000 1.030 69 V CA -0.695 61.724 62.300 0.198 0.000 0.881 69 V CB 1.819 33.743 31.823 0.168 0.000 0.983 69 V HN 0.518 nan 8.190 nan 0.000 0.445 70 V N 4.665 124.665 119.914 0.142 0.000 2.435 70 V HA 0.967 5.086 4.120 -0.001 0.000 0.290 70 V C 0.571 176.716 176.094 0.085 0.000 1.030 70 V CA 0.409 62.775 62.300 0.110 0.000 0.881 70 V CB 1.220 33.100 31.823 0.096 0.000 0.983 70 V HN 1.078 nan 8.190 nan 0.000 0.445 71 G N 4.265 113.107 108.800 0.069 0.000 2.554 71 G HA2 0.562 4.522 3.960 -0.001 0.000 0.306 71 G HA3 0.562 4.522 3.960 -0.001 0.000 0.306 71 G C -1.638 173.290 174.900 0.046 0.000 1.320 71 G CA -0.899 44.227 45.100 0.042 0.000 0.800 71 G HN 0.602 nan 8.290 nan 0.000 0.481 72 R N -0.069 120.450 120.500 0.031 0.000 2.445 72 R HA 0.597 4.936 4.340 -0.001 0.000 0.308 72 R C -0.522 175.796 176.300 0.030 0.000 0.961 72 R CA -0.512 55.614 56.100 0.043 0.000 0.862 72 R CB 1.736 32.058 30.300 0.037 0.000 1.144 72 R HN 0.333 nan 8.270 nan 0.000 0.447 73 V N 4.424 124.372 119.914 0.057 0.000 2.529 73 V HA 0.022 4.142 4.120 -0.001 0.000 0.292 73 V C 1.006 177.116 176.094 0.027 0.000 1.028 73 V CA 0.066 62.393 62.300 0.046 0.000 1.074 73 V CB 0.760 32.643 31.823 0.100 0.000 0.958 73 V HN 0.969 nan 8.190 nan 0.000 0.481 74 T N 2.626 117.180 114.554 -0.001 0.000 2.788 74 T HA 0.502 4.851 4.350 -0.001 0.000 0.280 74 T C 1.414 176.113 174.700 -0.000 0.000 0.984 74 T CA -0.073 62.023 62.100 -0.007 0.000 0.972 74 T CB 1.386 70.238 68.868 -0.027 0.000 1.039 74 T HN 0.752 nan 8.240 nan 0.000 0.530 75 A N 0.448 123.266 122.820 -0.004 0.000 2.024 75 A HA -0.062 4.258 4.320 -0.001 0.000 0.220 75 A C 2.046 179.627 177.584 -0.005 0.000 1.164 75 A CA 1.306 53.342 52.037 -0.002 0.000 0.643 75 A CB -0.785 18.212 19.000 -0.005 0.000 0.806 75 A HN 0.860 nan 8.150 nan 0.000 0.451 76 K N -0.958 119.434 120.400 -0.013 0.000 2.469 76 K HA 0.419 4.739 4.320 -0.001 0.000 0.201 76 K C 0.592 177.182 176.600 -0.018 0.000 1.028 76 K CA 0.407 56.684 56.287 -0.017 0.000 1.170 76 K CB -0.096 32.389 32.500 -0.026 0.000 0.874 76 K HN 0.612 nan 8.250 nan 0.000 0.507 77 A N 1.493 124.308 122.820 -0.009 0.000 2.822 77 A HA -0.200 4.120 4.320 -0.001 0.000 0.287 77 A C 0.642 178.203 177.584 -0.038 0.000 1.479 77 A CA 1.351 53.385 52.037 -0.004 0.000 0.779 77 A CB -2.585 16.422 19.000 0.010 0.000 1.022 77 A HN 0.524 nan 8.150 nan 0.000 0.532 78 T N -2.513 112.005 114.554 -0.060 0.000 2.910 78 T HA 0.800 5.150 4.350 -0.001 0.000 0.279 78 T C 0.075 174.707 174.700 -0.113 0.000 0.989 78 T CA -0.523 61.509 62.100 -0.113 0.000 0.968 78 T CB 1.553 70.348 68.868 -0.121 0.000 1.135 78 T HN 0.670 nan 8.240 nan 0.000 0.562 79 I N 1.315 121.782 120.570 -0.172 0.000 2.362 79 I HA 0.327 4.496 4.170 -0.001 0.000 0.289 79 I C -0.787 175.246 176.117 -0.140 0.000 0.994 79 I CA -1.095 60.122 61.300 -0.139 0.000 1.158 79 I CB 1.766 39.660 38.000 -0.176 0.000 1.315 79 I HN 0.462 nan 8.210 nan 0.000 0.451 80 L N 7.974 129.148 121.223 -0.082 0.000 2.363 80 L HA 0.260 4.600 4.340 -0.001 0.000 0.286 80 L C -0.072 176.770 176.870 -0.046 0.000 1.106 80 L CA 0.081 54.878 54.840 -0.070 0.000 0.859 80 L CB 0.445 42.479 42.059 -0.042 0.000 1.223 80 L HN 0.734 nan 8.230 nan 0.000 0.446 81 C N 4.147 123.410 119.300 -0.062 0.000 2.499 81 C HA 0.460 4.919 4.460 -0.001 0.000 0.386 81 C C 1.777 176.794 174.990 0.045 0.000 1.293 81 C CA 0.284 59.298 59.018 -0.007 0.000 1.884 81 C CB -0.217 27.509 27.740 -0.024 0.000 2.509 81 C HN 0.998 nan 8.230 nan 0.000 0.566 82 T N 1.499 116.090 114.554 0.062 0.000 3.015 82 T HA 0.279 4.628 4.350 -0.001 0.000 0.250 82 T C 0.441 175.183 174.700 0.071 0.000 1.057 82 T CA 0.604 62.740 62.100 0.059 0.000 1.066 82 T CB -0.176 68.717 68.868 0.041 0.000 0.959 82 T HN 1.116 nan 8.240 nan 0.000 0.488 83 S N 0.331 116.090 115.700 0.097 0.000 2.588 83 S HA 0.699 5.168 4.470 -0.001 0.000 0.269 83 S C -1.625 173.075 174.600 0.167 0.000 1.157 83 S CA -1.122 57.116 58.200 0.064 0.000 0.824 83 S CB 1.661 64.861 63.200 -0.002 0.000 1.126 83 S HN 0.721 nan 8.310 nan 0.000 0.464 84 Y N -1.446 118.898 120.300 0.073 0.000 2.597 84 Y HA 0.864 5.413 4.550 -0.001 0.000 0.340 84 Y C -1.875 174.053 175.900 0.046 0.000 1.097 84 Y CA -1.392 56.752 58.100 0.074 0.000 1.037 84 Y CB 1.010 39.545 38.460 0.125 0.000 1.305 84 Y HN 0.600 nan 8.280 nan 0.000 0.463 85 V N 2.645 122.677 119.914 0.197 0.000 2.638 85 V HA 0.357 4.476 4.120 -0.001 0.000 0.306 85 V C -0.890 175.313 176.094 0.181 0.000 1.052 85 V CA -0.926 61.462 62.300 0.146 0.000 0.885 85 V CB 1.791 33.719 31.823 0.175 0.000 0.999 85 V HN 0.848 nan 8.190 nan 0.000 0.424 86 Q N 3.643 123.546 119.800 0.173 0.000 2.279 86 Q HA 0.465 4.805 4.340 -0.001 0.000 0.256 86 Q C -1.031 175.100 176.000 0.219 0.000 0.937 86 Q CA -0.415 55.449 55.803 0.102 0.000 0.933 86 Q CB 1.121 29.900 28.738 0.069 0.000 1.189 86 Q HN 0.536 nan 8.270 nan 0.000 0.417 87 F N 2.608 122.490 119.950 -0.113 0.000 2.456 87 F HA 0.102 4.629 4.527 -0.001 0.000 0.358 87 F C 0.720 176.474 175.800 -0.077 0.000 1.095 87 F CA -0.743 57.165 58.000 -0.152 0.000 1.216 87 F CB 0.418 39.213 39.000 -0.342 0.000 1.125 87 F HN 0.191 nan 8.300 nan 0.000 0.549 88 K N 3.763 124.221 120.400 0.097 0.000 2.412 88 K HA 0.047 4.366 4.320 -0.001 0.000 0.284 88 K C 0.154 176.811 176.600 0.096 0.000 1.046 88 K CA 0.206 56.534 56.287 0.069 0.000 0.999 88 K CB 0.307 32.828 32.500 0.034 0.000 0.941 88 K HN 0.660 nan 8.250 nan 0.000 0.474 89 E N 2.529 122.791 120.200 0.102 0.000 3.582 89 E HA 0.036 4.386 4.350 -0.001 0.000 0.217 89 E C -0.321 176.331 176.600 0.088 0.000 1.092 89 E CA -0.185 56.292 56.400 0.128 0.000 1.365 89 E CB 0.523 30.302 29.700 0.133 0.000 1.278 89 E HN 0.415 nan 8.360 nan 0.000 0.439 90 D N 0.309 120.752 120.400 0.071 0.000 1.852 90 D HA -0.126 4.514 4.640 -0.001 0.000 0.277 90 D C 1.347 177.633 176.300 -0.022 0.000 1.056 90 D CA 0.929 54.944 54.000 0.024 0.000 0.962 90 D CB -0.296 40.517 40.800 0.021 0.000 1.390 90 D HN 0.169 nan 8.370 nan 0.000 0.518 91 S N -1.392 114.253 115.700 -0.092 0.000 4.158 91 S HA -0.239 4.230 4.470 -0.001 0.000 0.542 91 S C -0.278 174.078 174.600 -0.408 0.000 1.865 91 S CA 1.520 59.580 58.200 -0.232 0.000 4.248 91 S CB -1.407 61.797 63.200 0.006 0.000 0.232 91 S HN 0.529 nan 8.310 nan 0.000 0.455 92 H N 1.982 121.079 119.070 0.046 0.000 3.108 92 H HA 0.419 4.974 4.556 -0.001 0.000 0.329 92 H C -2.969 172.411 175.328 0.086 0.000 0.978 92 H CA -1.308 54.773 56.048 0.054 0.000 1.413 92 H CB 1.445 31.239 29.762 0.052 0.000 1.670 92 H HN 0.298 nan 8.280 nan 0.000 0.512 93 P HA -0.006 nan 4.420 nan 0.000 0.271 93 P C -0.137 177.290 177.300 0.212 0.000 1.216 93 P CA -0.163 63.039 63.100 0.170 0.000 0.771 93 P CB 0.400 32.164 31.700 0.107 0.000 0.864 94 F N 2.900 122.912 119.950 0.102 0.000 2.504 94 F HA 0.088 4.615 4.527 -0.001 0.000 0.369 94 F C 0.771 176.625 175.800 0.089 0.000 1.082 94 F CA -0.163 57.903 58.000 0.109 0.000 1.216 94 F CB 0.211 39.306 39.000 0.159 0.000 1.108 94 F HN 0.205 nan 8.300 nan 0.000 0.554 95 D N 6.467 126.582 120.400 -0.474 0.000 2.402 95 D HA 0.023 4.662 4.640 -0.001 0.000 0.235 95 D C 0.797 176.827 176.300 -0.450 0.000 1.226 95 D CA 0.013 53.811 54.000 -0.337 0.000 0.918 95 D CB 0.606 41.257 40.800 -0.247 0.000 1.043 95 D HN 0.663 nan 8.370 nan 0.000 0.506 96 L N 3.990 125.147 121.223 -0.109 0.000 2.240 96 L HA 0.188 4.527 4.340 -0.001 0.000 0.211 96 L C 2.106 179.030 176.870 0.090 0.000 1.106 96 L CA 1.442 56.344 54.840 0.103 0.000 0.793 96 L CB -0.239 41.943 42.059 0.205 0.000 0.927 96 L HN 0.488 nan 8.230 nan 0.000 0.446 97 G N -0.561 108.249 108.800 0.018 0.000 2.408 97 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 97 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 97 G C 1.524 176.417 174.900 -0.011 0.000 1.150 97 G CA 0.859 45.966 45.100 0.011 0.000 0.776 97 G HN 0.386 nan 8.290 nan 0.000 0.542 98 L N -0.647 120.547 121.223 -0.048 0.000 2.072 98 L HA 0.090 4.429 4.340 -0.001 0.000 0.205 98 L C 2.485 179.330 176.870 -0.042 0.000 1.079 98 L CA 1.547 56.349 54.840 -0.064 0.000 0.752 98 L CB -0.698 41.299 42.059 -0.104 0.000 0.906 98 L HN 0.305 nan 8.230 nan 0.000 0.436 99 Y N 0.558 120.781 120.300 -0.128 0.000 2.151 99 Y HA -0.354 4.196 4.550 -0.001 0.000 0.284 99 Y C 2.545 178.441 175.900 -0.006 0.000 1.166 99 Y CA 2.264 60.354 58.100 -0.015 0.000 1.163 99 Y CB -0.521 38.031 38.460 0.153 0.000 0.974 99 Y HN 0.488 nan 8.280 nan 0.000 0.511 100 N N -0.010 118.680 118.700 -0.016 0.000 2.104 100 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 100 N C 1.654 177.075 175.510 -0.148 0.000 1.024 100 N CA 1.756 54.746 53.050 -0.099 0.000 0.853 100 N CB -0.190 38.294 38.487 -0.006 0.000 1.008 100 N HN 0.366 nan 8.380 nan 0.000 0.424 101 E N 0.222 120.360 120.200 -0.104 0.000 2.077 101 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 101 E C 1.966 178.495 176.600 -0.117 0.000 0.989 101 E CA 1.051 57.401 56.400 -0.083 0.000 0.800 101 E CB -0.630 29.039 29.700 -0.052 0.000 0.746 101 E HN 0.509 nan 8.360 nan 0.000 0.452 102 A N 1.185 123.893 122.820 -0.187 0.000 1.908 102 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 102 A C 2.646 180.055 177.584 -0.293 0.000 1.181 102 A CA 1.639 53.535 52.037 -0.236 0.000 0.627 102 A CB -0.775 18.063 19.000 -0.270 0.000 0.818 102 A HN 0.144 nan 8.150 nan 0.000 0.445 103 V N 0.152 119.828 119.914 -0.396 0.000 2.332 103 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 103 V C 2.455 178.536 176.094 -0.022 0.000 1.055 103 V CA 2.456 64.602 62.300 -0.256 0.000 1.038 103 V CB -0.698 30.937 31.823 -0.314 0.000 0.651 103 V HN 0.585 nan 8.190 nan 0.000 0.450 104 K N -0.228 120.141 120.400 -0.051 0.000 2.097 104 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 104 K C 2.022 178.666 176.600 0.073 0.000 1.049 104 K CA 1.533 57.830 56.287 0.017 0.000 0.933 104 K CB -0.288 32.208 32.500 -0.006 0.000 0.717 104 K HN 0.401 nan 8.250 nan 0.000 0.442 105 I N 1.008 121.611 120.570 0.056 0.000 2.252 105 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 105 I C 2.242 178.460 176.117 0.169 0.000 1.102 105 I CA 1.106 62.505 61.300 0.167 0.000 1.385 105 I CB -0.271 37.785 38.000 0.094 0.000 1.064 105 I HN 0.095 nan 8.210 nan 0.000 0.414 106 I N 0.327 120.869 120.570 -0.047 0.000 2.145 106 I HA -0.389 3.781 4.170 -0.001 0.000 0.244 106 I C 2.492 178.533 176.117 -0.128 0.000 1.075 106 I CA 1.619 62.802 61.300 -0.195 0.000 1.332 106 I CB -0.588 37.120 38.000 -0.487 0.000 1.033 106 I HN 0.351 nan 8.210 nan 0.000 0.410 107 H N -0.423 118.654 119.070 0.012 0.000 2.535 107 H HA -0.047 4.509 4.556 -0.001 0.000 0.273 107 H C 1.316 176.636 175.328 -0.014 0.000 0.983 107 H CA 0.852 56.919 56.048 0.032 0.000 1.238 107 H CB 0.062 29.845 29.762 0.036 0.000 1.412 107 H HN 0.362 nan 8.280 nan 0.000 0.562 108 D N -0.031 120.393 120.400 0.040 0.000 2.289 108 D HA -0.018 4.622 4.640 -0.001 0.000 0.207 108 D C -0.065 175.932 176.300 -0.504 0.000 0.966 108 D CA 0.635 54.496 54.000 -0.232 0.000 0.868 108 D CB 0.115 40.744 40.800 -0.286 0.000 0.943 108 D HN 0.205 nan 8.370 nan 0.000 0.514 109 F N 0.309 120.287 119.950 0.048 0.000 2.542 109 F HA 0.254 4.780 4.527 -0.001 0.000 0.323 109 F C -1.633 174.166 175.800 -0.001 0.000 1.411 109 F CA -1.617 56.411 58.000 0.047 0.000 1.124 109 F CB 1.618 40.749 39.000 0.218 0.000 1.331 109 F HN -0.165 nan 8.300 nan 0.000 0.560 110 P HA -0.231 nan 4.420 nan 0.000 0.222 110 P C 1.440 178.731 177.300 -0.015 0.000 1.147 110 P CA 1.270 64.394 63.100 0.039 0.000 0.790 110 P CB 0.201 31.903 31.700 0.003 0.000 0.780 111 Q N -0.195 119.503 119.800 -0.170 0.000 2.291 111 Q HA -0.117 4.222 4.340 -0.001 0.000 0.206 111 Q C 1.317 177.114 176.000 -0.338 0.000 0.976 111 Q CA 1.430 57.020 55.803 -0.354 0.000 0.875 111 Q CB -1.129 27.245 28.738 -0.608 0.000 0.927 111 Q HN 0.346 nan 8.270 nan 0.000 0.450 112 F N -1.316 118.724 119.950 0.150 0.000 2.678 112 F HA 0.280 4.807 4.527 -0.001 0.000 0.305 112 F C 0.009 175.906 175.800 0.161 0.000 1.090 112 F CA -0.652 57.418 58.000 0.117 0.000 1.272 112 F CB 0.699 39.748 39.000 0.082 0.000 1.060 112 F HN -0.057 nan 8.300 nan 0.000 0.576 113 Y N 1.761 122.145 120.300 0.139 0.000 2.516 113 Y HA 0.370 4.920 4.550 -0.001 0.000 0.329 113 Y C -2.844 173.072 175.900 0.026 0.000 1.095 113 Y CA -2.789 55.356 58.100 0.075 0.000 1.213 113 Y CB 0.445 38.940 38.460 0.060 0.000 1.109 113 Y HN -0.156 nan 8.280 nan 0.000 0.630 114 P HA 0.070 nan 4.420 nan 0.000 0.268 114 P C -0.822 176.472 177.300 -0.010 0.000 1.205 114 P CA -0.212 62.882 63.100 -0.010 0.000 0.771 114 P CB 0.989 32.669 31.700 -0.033 0.000 0.858 115 L N 3.533 124.779 121.223 0.038 0.000 2.282 115 L HA 0.512 4.851 4.340 -0.001 0.000 0.287 115 L C 0.784 177.673 176.870 0.032 0.000 1.075 115 L CA 0.908 55.782 54.840 0.056 0.000 0.839 115 L CB -0.773 41.344 42.059 0.097 0.000 1.219 115 L HN 0.769 nan 8.230 nan 0.000 0.434 116 G N 3.987 112.796 108.800 0.015 0.000 2.697 116 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.240 116 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.240 116 G C -0.294 174.605 174.900 -0.002 0.000 1.346 116 G CA -0.161 44.945 45.100 0.009 0.000 0.887 116 G HN 0.813 nan 8.290 nan 0.000 0.569 117 I N 0.996 121.566 120.570 0.001 0.000 2.634 117 I HA 0.421 4.591 4.170 -0.001 0.000 0.284 117 I C 1.642 177.758 176.117 -0.002 0.000 1.124 117 I CA 0.341 61.639 61.300 -0.003 0.000 1.417 117 I CB 1.033 39.033 38.000 -0.001 0.000 1.396 117 I HN 1.350 nan 8.210 nan 0.000 0.571 118 V N 0.000 119.911 119.914 -0.005 0.000 2.409 118 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 118 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 118 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556