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_E 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 0.000 176.107 176.094 0.021 0.000 1.182 2 V CA 0.000 62.311 62.300 0.018 0.000 1.235 2 V CB 0.000 31.835 31.823 0.019 0.000 1.184 3 D N 4.414 124.827 120.400 0.022 0.000 2.746 3 D HA -0.223 4.405 4.640 -0.020 0.000 0.241 3 D C 0.765 177.080 176.300 0.026 0.000 1.140 3 D CA 1.632 55.645 54.000 0.021 0.000 0.707 3 D CB -0.513 40.297 40.800 0.016 0.000 1.034 3 D HN 0.698 nan 8.370 nan 0.000 0.423 4 M N 0.245 119.865 119.600 0.032 0.000 2.682 4 M HA 0.086 4.554 4.480 -0.020 0.000 0.235 4 M C 1.915 178.240 176.300 0.041 0.000 1.114 4 M CA 0.266 55.589 55.300 0.040 0.000 1.053 4 M CB 0.058 32.687 32.600 0.049 0.000 1.599 4 M HN 0.392 nan 8.290 nan 0.000 0.520 5 M N -0.274 119.346 119.600 0.034 0.000 2.460 5 M HA -0.157 4.311 4.480 -0.020 0.000 0.263 5 M C 0.426 176.743 176.300 0.028 0.000 1.071 5 M CA 1.164 56.483 55.300 0.031 0.000 1.096 5 M CB -0.178 32.436 32.600 0.023 0.000 1.408 5 M HN 0.158 nan 8.290 nan 0.000 0.463 6 D N 0.009 120.425 120.400 0.026 0.000 2.369 6 D HA 0.276 4.904 4.640 -0.020 0.000 0.211 6 D C 0.200 176.517 176.300 0.027 0.000 1.077 6 D CA 0.306 54.320 54.000 0.023 0.000 0.842 6 D CB 0.664 41.475 40.800 0.018 0.000 0.947 6 D HN 0.273 nan 8.370 nan 0.000 0.509 7 L N 0.831 122.075 121.223 0.035 0.000 2.322 7 L HA 0.413 4.741 4.340 -0.020 0.000 0.269 7 L C -2.312 174.588 176.870 0.050 0.000 1.012 7 L CA -2.119 52.745 54.840 0.041 0.000 0.815 7 L CB 1.693 43.780 42.059 0.046 0.000 1.295 7 L HN -0.350 nan 8.230 nan 0.000 0.438 8 P HA 0.226 nan 4.420 nan 0.000 0.271 8 P C -1.335 176.018 177.300 0.089 0.000 1.220 8 P CA -0.201 62.938 63.100 0.066 0.000 0.768 8 P CB 0.507 32.245 31.700 0.063 0.000 0.848 9 R N 1.700 122.258 120.500 0.097 0.000 2.437 9 R HA 0.459 4.787 4.340 -0.020 0.000 0.310 9 R C -0.297 176.074 176.300 0.118 0.000 0.955 9 R CA -0.468 55.697 56.100 0.109 0.000 0.851 9 R CB 1.229 31.589 30.300 0.100 0.000 1.161 9 R HN 0.359 nan 8.270 nan 0.000 0.446 10 S N 2.640 118.407 115.700 0.112 0.000 2.528 10 S HA 0.221 4.678 4.470 -0.020 0.000 0.277 10 S C 0.072 174.688 174.600 0.026 0.000 1.297 10 S CA -0.527 57.719 58.200 0.076 0.000 1.052 10 S CB 0.621 63.849 63.200 0.047 0.000 0.917 10 S HN 0.354 nan 8.310 nan 0.000 0.492 11 R N 2.616 123.165 120.500 0.082 0.000 2.267 11 R HA 0.413 4.741 4.340 -0.020 0.000 0.319 11 R C 0.182 176.516 176.300 0.056 0.000 1.067 11 R CA -0.040 56.115 56.100 0.093 0.000 0.936 11 R CB -0.035 30.336 30.300 0.119 0.000 1.006 11 R HN 0.643 nan 8.270 nan 0.000 0.452 12 I N -0.453 120.064 120.570 -0.088 0.000 3.206 12 I HA 0.563 4.721 4.170 -0.020 0.000 0.313 12 I C -0.657 175.289 176.117 -0.285 0.000 1.103 12 I CA -1.421 59.733 61.300 -0.244 0.000 0.985 12 I CB 2.243 40.028 38.000 -0.359 0.000 1.240 12 I HN 0.417 nan 8.210 nan 0.000 0.464 13 N N 1.456 119.997 118.700 -0.264 0.000 2.619 13 N HA 0.573 5.301 4.740 -0.020 0.000 0.294 13 N C 0.387 175.905 175.510 0.013 0.000 1.279 13 N CA -0.370 52.512 53.050 -0.280 0.000 0.867 13 N CB 1.071 39.448 38.487 -0.183 0.000 1.329 13 N HN 0.784 nan 8.380 nan 0.000 0.557 14 A N -0.555 122.378 122.820 0.189 0.000 1.972 14 A HA 0.083 4.391 4.320 -0.020 0.000 0.219 14 A C 1.875 179.539 177.584 0.134 0.000 1.169 14 A CA 1.676 53.893 52.037 0.300 0.000 0.635 14 A CB -1.633 17.534 19.000 0.279 0.000 0.810 14 A HN 0.808 nan 8.150 nan 0.000 0.446 15 G N -1.052 107.790 108.800 0.070 0.000 2.535 15 G HA2 -0.091 3.857 3.960 -0.020 0.000 0.218 15 G HA3 -0.091 3.857 3.960 -0.020 0.000 0.218 15 G C 1.363 176.291 174.900 0.046 0.000 1.122 15 G CA 0.968 46.094 45.100 0.043 0.000 0.769 15 G HN 0.513 nan 8.290 nan 0.000 0.549 16 M N -0.323 119.303 119.600 0.044 0.000 2.465 16 M HA 0.320 4.788 4.480 -0.020 0.000 0.249 16 M C 2.047 178.470 176.300 0.205 0.000 1.130 16 M CA -0.041 55.315 55.300 0.093 0.000 1.067 16 M CB 0.142 32.704 32.600 -0.064 0.000 1.394 16 M HN 0.097 nan 8.290 nan 0.000 0.483 17 L N 0.300 121.612 121.223 0.148 0.000 2.013 17 L HA -0.222 4.106 4.340 -0.020 0.000 0.212 17 L C 2.741 179.705 176.870 0.156 0.000 1.073 17 L CA 1.591 56.524 54.840 0.154 0.000 0.753 17 L CB -0.755 41.363 42.059 0.098 0.000 0.890 17 L HN 0.347 nan 8.230 nan 0.000 0.432 18 A N -1.086 121.800 122.820 0.110 0.000 2.067 18 A HA -0.195 4.112 4.320 -0.020 0.000 0.219 18 A C 2.053 179.675 177.584 0.064 0.000 1.158 18 A CA 1.317 53.396 52.037 0.071 0.000 0.661 18 A CB -0.260 18.765 19.000 0.042 0.000 0.801 18 A HN 0.411 nan 8.150 nan 0.000 0.452 19 Q N -2.089 117.775 119.800 0.107 0.000 2.392 19 Q HA 0.278 4.606 4.340 -0.020 0.000 0.203 19 Q C 0.010 175.912 176.000 -0.162 0.000 0.917 19 Q CA 0.509 56.308 55.803 -0.006 0.000 0.939 19 Q CB 0.019 28.759 28.738 0.004 0.000 1.063 19 Q HN 0.663 nan 8.270 nan 0.000 0.516 20 F N -0.156 119.805 119.950 0.018 0.000 2.791 20 F HA 0.257 4.773 4.527 -0.020 0.000 0.308 20 F C -0.134 175.682 175.800 0.027 0.000 1.138 20 F CA -0.810 57.209 58.000 0.032 0.000 1.294 20 F CB 0.602 39.633 39.000 0.051 0.000 0.975 20 F HN -0.103 nan 8.300 nan 0.000 0.512 21 I N 1.332 121.964 120.570 0.104 0.000 2.826 21 I HA -0.130 4.028 4.170 -0.020 0.000 0.295 21 I C 1.159 177.311 176.117 0.057 0.000 1.213 21 I CA 0.768 62.108 61.300 0.067 0.000 1.436 21 I CB -0.593 37.423 38.000 0.026 0.000 1.348 21 I HN 0.352 nan 8.210 nan 0.000 0.570 22 D N 2.756 123.192 120.400 0.059 0.000 3.079 22 D HA -0.178 4.450 4.640 -0.020 0.000 0.214 22 D C -0.041 176.304 176.300 0.074 0.000 1.145 22 D CA 1.264 55.294 54.000 0.050 0.000 0.958 22 D CB -0.149 40.668 40.800 0.028 0.000 1.117 22 D HN 0.439 nan 8.370 nan 0.000 0.416 23 K N 0.276 120.752 120.400 0.126 0.000 2.123 23 K HA 0.529 4.837 4.320 -0.020 0.000 0.259 23 K C -2.532 174.166 176.600 0.163 0.000 0.960 23 K CA -1.821 54.569 56.287 0.173 0.000 0.872 23 K CB 0.938 33.621 32.500 0.304 0.000 1.079 23 K HN 0.028 nan 8.250 nan 0.000 0.440 24 P HA 0.053 nan 4.420 nan 0.000 0.271 24 P C -0.545 176.831 177.300 0.127 0.000 1.220 24 P CA -0.329 62.840 63.100 0.114 0.000 0.768 24 P CB 0.685 32.443 31.700 0.096 0.000 0.848 25 V N 1.127 121.101 119.914 0.100 0.000 3.130 25 V HA 0.700 4.808 4.120 -0.020 0.000 0.310 25 V C -1.169 174.984 176.094 0.099 0.000 1.158 25 V CA -1.056 61.290 62.300 0.076 0.000 1.029 25 V CB 2.108 33.959 31.823 0.047 0.000 1.057 25 V HN 0.646 nan 8.190 nan 0.000 0.436 26 C N 3.340 122.704 119.300 0.105 0.000 2.346 26 C HA 0.770 5.218 4.460 -0.020 0.000 0.326 26 C C -0.851 174.239 174.990 0.168 0.000 1.224 26 C CA -0.566 58.536 59.018 0.139 0.000 1.408 26 C CB -0.209 27.615 27.740 0.140 0.000 2.089 26 C HN 0.931 nan 8.230 nan 0.000 0.456 27 F N 6.346 126.312 119.950 0.027 0.000 2.402 27 F HA 0.675 5.191 4.527 -0.018 0.000 0.355 27 F C -0.365 175.417 175.800 -0.031 0.000 1.123 27 F CA -0.415 57.595 58.000 0.016 0.000 1.021 27 F CB 1.314 40.307 39.000 -0.011 0.000 1.160 27 F HN 0.424 nan 8.300 nan 0.000 0.451 28 V N 5.498 125.305 119.914 -0.178 0.000 2.472 28 V HA 0.912 5.020 4.120 -0.020 0.000 0.290 28 V C 0.217 176.186 176.094 -0.208 0.000 1.037 28 V CA -0.225 61.891 62.300 -0.306 0.000 0.908 28 V CB 0.966 32.340 31.823 -0.748 0.000 0.985 28 V HN 0.981 nan 8.190 nan 0.000 0.454 29 G N 3.513 112.269 108.800 -0.074 0.000 2.523 29 G HA2 0.511 4.459 3.960 -0.020 0.000 0.291 29 G HA3 0.511 4.459 3.960 -0.020 0.000 0.291 29 G C -1.577 173.339 174.900 0.027 0.000 1.450 29 G CA -1.015 44.129 45.100 0.074 0.000 0.790 29 G HN 0.647 nan 8.290 nan 0.000 0.496 30 R N 0.095 120.634 120.500 0.066 0.000 2.308 30 R HA 0.459 4.787 4.340 -0.020 0.000 0.305 30 R C -0.286 176.042 176.300 0.046 0.000 1.053 30 R CA -0.701 55.422 56.100 0.038 0.000 0.957 30 R CB 0.903 31.235 30.300 0.053 0.000 1.022 30 R HN 0.445 nan 8.270 nan 0.000 0.461 31 L N 5.103 126.327 121.223 0.001 0.000 2.565 31 L HA 0.008 4.336 4.340 -0.020 0.000 0.275 31 L C 0.815 177.692 176.870 0.012 0.000 1.137 31 L CA 0.518 55.354 54.840 -0.007 0.000 0.915 31 L CB 0.613 42.610 42.059 -0.103 0.000 1.232 31 L HN 0.768 nan 8.230 nan 0.000 0.473 32 E N 4.481 124.708 120.200 0.044 0.000 2.042 32 E HA 0.004 4.342 4.350 -0.020 0.000 0.189 32 E C -0.039 176.578 176.600 0.029 0.000 0.974 32 E CA 0.940 57.363 56.400 0.038 0.000 0.806 32 E CB 0.083 29.812 29.700 0.048 0.000 0.769 32 E HN 0.756 nan 8.360 nan 0.000 0.451 33 K N -0.608 119.820 120.400 0.047 0.000 2.579 33 K HA 0.514 4.822 4.320 -0.020 0.000 0.284 33 K C -1.071 175.576 176.600 0.078 0.000 0.990 33 K CA -0.618 55.692 56.287 0.038 0.000 0.880 33 K CB 1.060 33.579 32.500 0.032 0.000 1.488 33 K HN -0.172 nan 8.250 nan 0.000 0.425 34 I N 1.714 122.316 120.570 0.053 0.000 2.378 34 I HA 0.230 4.387 4.170 -0.020 0.000 0.291 34 I C -0.112 176.065 176.117 0.100 0.000 0.992 34 I CA -1.073 60.284 61.300 0.096 0.000 1.154 34 I CB 1.396 39.409 38.000 0.021 0.000 1.315 34 I HN 0.676 nan 8.210 nan 0.000 0.448 35 H N 8.157 127.258 119.070 0.051 0.000 2.948 35 H HA 0.044 4.588 4.556 -0.020 0.000 0.351 35 H C -1.729 173.610 175.328 0.019 0.000 1.079 35 H CA -0.291 55.772 56.048 0.026 0.000 1.407 35 H CB 0.974 30.747 29.762 0.019 0.000 1.373 35 H HN 0.331 nan 8.280 nan 0.000 0.605 36 P HA -0.242 nan 4.420 nan 0.000 0.216 36 P C 1.325 178.619 177.300 -0.011 0.000 1.154 36 P CA 2.568 65.553 63.100 -0.191 0.000 0.865 36 P CB -0.067 31.460 31.700 -0.288 0.000 0.789 37 T N -4.945 109.708 114.554 0.166 0.000 2.929 37 T HA 0.032 4.370 4.350 -0.020 0.000 0.271 37 T C 1.706 176.488 174.700 0.136 0.000 1.085 37 T CA 1.110 63.326 62.100 0.194 0.000 1.125 37 T CB -1.338 67.688 68.868 0.263 0.000 0.874 37 T HN 0.294 nan 8.240 nan 0.000 0.494 38 G N 1.444 110.335 108.800 0.152 0.000 2.162 38 G HA2 -0.283 3.664 3.960 -0.020 0.000 0.260 38 G HA3 -0.283 3.664 3.960 -0.020 0.000 0.260 38 G C 0.591 175.567 174.900 0.127 0.000 0.976 38 G CA 0.474 45.643 45.100 0.115 0.000 0.655 38 G HN 0.599 nan 8.290 nan 0.000 0.533 39 K N -0.813 119.657 120.400 0.117 0.000 2.414 39 K HA 0.481 4.788 4.320 -0.020 0.000 0.204 39 K C 0.367 176.967 176.600 -0.001 0.000 1.026 39 K CA 0.010 56.331 56.287 0.058 0.000 1.108 39 K CB 0.548 33.059 32.500 0.018 0.000 0.855 39 K HN 0.360 nan 8.250 nan 0.000 0.517 40 M N 1.321 120.948 119.600 0.046 0.000 2.373 40 M HA 0.291 4.759 4.480 -0.020 0.000 0.290 40 M C -2.070 174.298 176.300 0.113 0.000 1.143 40 M CA -0.671 54.594 55.300 -0.059 0.000 0.949 40 M CB 1.630 34.110 32.600 -0.200 0.000 1.756 40 M HN 0.067 nan 8.290 nan 0.000 0.494 41 F N 3.254 123.162 119.950 -0.069 0.000 2.643 41 F HA 0.845 5.360 4.527 -0.021 0.000 0.314 41 F C -1.566 174.178 175.800 -0.092 0.000 1.096 41 F CA -1.144 56.816 58.000 -0.068 0.000 0.953 41 F CB 1.098 40.039 39.000 -0.098 0.000 1.345 41 F HN 0.300 nan 8.300 nan 0.000 0.468 42 I N 3.403 124.066 120.570 0.154 0.000 2.404 42 I HA 0.474 4.632 4.170 -0.020 0.000 0.293 42 I C -0.783 175.397 176.117 0.105 0.000 0.992 42 I CA -0.796 60.521 61.300 0.029 0.000 1.149 42 I CB 1.499 39.515 38.000 0.027 0.000 1.315 42 I HN 0.604 nan 8.210 nan 0.000 0.446 43 L N 5.146 126.387 121.223 0.031 0.000 2.346 43 L HA 0.469 4.797 4.340 -0.020 0.000 0.276 43 L C 0.213 177.190 176.870 0.178 0.000 1.006 43 L CA -0.573 54.347 54.840 0.134 0.000 0.817 43 L CB 2.215 44.394 42.059 0.200 0.000 1.272 43 L HN 0.659 nan 8.230 nan 0.000 0.421 44 S N -0.473 115.336 115.700 0.182 0.000 2.462 44 S HA 0.473 4.931 4.470 -0.020 0.000 0.294 44 S C -0.586 174.137 174.600 0.204 0.000 1.144 44 S CA -1.019 57.290 58.200 0.182 0.000 1.088 44 S CB 1.650 64.915 63.200 0.107 0.000 1.009 44 S HN 0.624 nan 8.310 nan 0.000 0.484 45 D N 1.751 122.271 120.400 0.200 0.000 2.447 45 D HA 0.337 4.965 4.640 -0.020 0.000 0.265 45 D C 1.412 177.749 176.300 0.061 0.000 1.250 45 D CA -0.364 53.673 54.000 0.063 0.000 1.046 45 D CB -0.390 40.378 40.800 -0.055 0.000 1.095 45 D HN 0.551 nan 8.370 nan 0.000 0.555 46 G N -1.568 107.262 108.800 0.050 0.000 2.679 46 G HA2 -0.122 3.826 3.960 -0.020 0.000 0.212 46 G HA3 -0.122 3.826 3.960 -0.020 0.000 0.212 46 G C 0.803 175.722 174.900 0.033 0.000 1.137 46 G CA 0.027 45.163 45.100 0.061 0.000 0.787 46 G HN 0.577 nan 8.290 nan 0.000 0.534 47 E N -0.487 119.729 120.200 0.026 0.000 2.476 47 E HA 0.286 4.624 4.350 -0.020 0.000 0.196 47 E C 1.545 178.165 176.600 0.034 0.000 1.029 47 E CA 0.091 56.504 56.400 0.022 0.000 0.896 47 E CB 0.374 30.081 29.700 0.012 0.000 1.012 47 E HN 0.291 nan 8.360 nan 0.000 0.475 48 G N 2.376 111.205 108.800 0.048 0.000 2.147 48 G HA2 -0.297 3.650 3.960 -0.020 0.000 0.244 48 G HA3 -0.297 3.650 3.960 -0.020 0.000 0.244 48 G C -0.039 174.898 174.900 0.061 0.000 1.005 48 G CA 0.171 45.303 45.100 0.053 0.000 0.713 48 G HN 0.123 nan 8.290 nan 0.000 0.515 49 K N 0.240 120.687 120.400 0.078 0.000 2.164 49 K HA 0.421 4.729 4.320 -0.020 0.000 0.258 49 K C -0.383 176.298 176.600 0.134 0.000 0.951 49 K CA -0.977 55.363 56.287 0.087 0.000 0.844 49 K CB 0.970 33.518 32.500 0.079 0.000 1.099 49 K HN 0.076 nan 8.250 nan 0.000 0.435 50 N N 0.694 119.451 118.700 0.096 0.000 2.498 50 N HA 0.308 5.036 4.740 -0.020 0.000 0.287 50 N C -0.313 175.215 175.510 0.029 0.000 1.097 50 N CA -0.198 52.897 53.050 0.075 0.000 0.973 50 N CB 1.727 40.230 38.487 0.027 0.000 1.153 50 N HN 0.754 nan 8.380 nan 0.000 0.472 51 G N -0.167 108.574 108.800 -0.098 0.000 2.513 51 G HA2 0.425 4.373 3.960 -0.020 0.000 0.317 51 G HA3 0.425 4.373 3.960 -0.020 0.000 0.317 51 G C -0.708 173.959 174.900 -0.387 0.000 1.277 51 G CA -0.392 44.485 45.100 -0.371 0.000 0.955 51 G HN 0.327 nan 8.290 nan 0.000 0.484 52 T N 3.165 117.532 114.554 -0.312 0.000 2.771 52 T HA 0.405 4.743 4.350 -0.020 0.000 0.291 52 T C 0.169 174.630 174.700 -0.398 0.000 0.954 52 T CA -0.138 61.786 62.100 -0.294 0.000 1.045 52 T CB 0.802 69.555 68.868 -0.193 0.000 0.917 52 T HN 0.221 nan 8.240 nan 0.000 0.484 53 I N 3.690 123.937 120.570 -0.538 0.000 2.362 53 I HA 0.373 4.531 4.170 -0.020 0.000 0.289 53 I C 0.454 176.220 176.117 -0.585 0.000 0.994 53 I CA -0.769 60.117 61.300 -0.690 0.000 1.158 53 I CB 1.267 38.504 38.000 -1.270 0.000 1.315 53 I HN 0.643 nan 8.210 nan 0.000 0.451 54 E N 6.420 126.403 120.200 -0.362 0.000 2.202 54 E HA 0.742 5.080 4.350 -0.020 0.000 0.272 54 E C -1.051 175.457 176.600 -0.155 0.000 0.951 54 E CA -0.854 55.406 56.400 -0.234 0.000 0.813 54 E CB 2.854 32.453 29.700 -0.169 0.000 1.151 54 E HN 0.388 nan 8.360 nan 0.000 0.398 55 L N 1.676 122.850 121.223 -0.081 0.000 2.354 55 L HA 0.395 4.723 4.340 -0.020 0.000 0.264 55 L C 0.929 177.800 176.870 0.001 0.000 1.008 55 L CA -0.627 54.212 54.840 -0.002 0.000 0.819 55 L CB 1.540 43.644 42.059 0.074 0.000 1.339 55 L HN 0.527 nan 8.230 nan 0.000 0.420 56 M N -0.151 119.460 119.600 0.018 0.000 2.334 56 M HA 0.093 4.561 4.480 -0.020 0.000 0.266 56 M C 0.074 176.387 176.300 0.023 0.000 1.082 56 M CA 1.203 56.511 55.300 0.012 0.000 1.141 56 M CB 0.344 32.952 32.600 0.013 0.000 1.380 56 M HN 0.488 nan 8.290 nan 0.000 0.440 57 E N -0.085 120.140 120.200 0.041 0.000 2.256 57 E HA 0.396 4.734 4.350 -0.020 0.000 0.267 57 E C -2.430 174.210 176.600 0.067 0.000 0.892 57 E CA -2.010 54.418 56.400 0.047 0.000 0.775 57 E CB 1.228 30.956 29.700 0.047 0.000 1.207 57 E HN -0.088 nan 8.360 nan 0.000 0.420 58 P HA 0.051 nan 4.420 nan 0.000 0.269 58 P C -0.050 177.304 177.300 0.091 0.000 1.217 58 P CA -0.071 63.074 63.100 0.075 0.000 0.783 58 P CB 0.466 32.202 31.700 0.059 0.000 0.898 59 L N 2.327 123.609 121.223 0.097 0.000 2.485 59 L HA -0.004 4.324 4.340 -0.020 0.000 0.275 59 L C 1.139 178.053 176.870 0.073 0.000 1.207 59 L CA 0.618 55.516 54.840 0.096 0.000 0.855 59 L CB 0.073 42.151 42.059 0.032 0.000 1.114 59 L HN 0.366 nan 8.230 nan 0.000 0.485 60 D N 1.896 122.349 120.400 0.088 0.000 2.340 60 D HA 0.067 4.695 4.640 -0.020 0.000 0.217 60 D C 0.110 176.438 176.300 0.047 0.000 1.081 60 D CA 0.341 54.377 54.000 0.060 0.000 0.842 60 D CB 0.407 41.240 40.800 0.056 0.000 0.934 60 D HN 0.675 nan 8.370 nan 0.000 0.511 61 E N -0.810 119.417 120.200 0.044 0.000 2.401 61 E HA 0.258 4.596 4.350 -0.020 0.000 0.280 61 E C -1.033 175.557 176.600 -0.016 0.000 1.039 61 E CA -0.914 55.500 56.400 0.024 0.000 0.814 61 E CB 1.471 31.200 29.700 0.048 0.000 1.275 61 E HN -0.183 nan 8.360 nan 0.000 0.448 62 E N 1.801 121.982 120.200 -0.031 0.000 2.373 62 E HA 0.306 4.644 4.350 -0.020 0.000 0.267 62 E C -0.288 176.250 176.600 -0.103 0.000 1.032 62 E CA -0.467 55.891 56.400 -0.071 0.000 0.889 62 E CB 0.713 30.381 29.700 -0.053 0.000 0.984 62 E HN 0.455 nan 8.360 nan 0.000 0.425 63 I N 0.451 120.902 120.570 -0.199 0.000 2.693 63 I HA 0.694 4.852 4.170 -0.020 0.000 0.303 63 I C -0.624 175.366 176.117 -0.212 0.000 1.025 63 I CA -0.674 60.477 61.300 -0.248 0.000 1.086 63 I CB 2.093 39.787 38.000 -0.510 0.000 1.268 63 I HN 0.529 nan 8.210 nan 0.000 0.440 64 S N 1.998 117.603 115.700 -0.159 0.000 2.611 64 S HA 0.880 5.338 4.470 -0.020 0.000 0.268 64 S C -0.020 174.531 174.600 -0.082 0.000 1.156 64 S CA -0.236 57.897 58.200 -0.111 0.000 0.817 64 S CB 0.866 64.026 63.200 -0.066 0.000 1.122 64 S HN 2.201 nan 8.310 nan 0.000 0.466 65 G N 0.803 109.572 108.800 -0.051 0.000 2.528 65 G HA2 -0.148 3.800 3.960 -0.020 0.000 0.262 65 G HA3 -0.148 3.800 3.960 -0.020 0.000 0.262 65 G C -0.607 174.261 174.900 -0.054 0.000 1.200 65 G CA -0.043 45.042 45.100 -0.024 0.000 0.951 65 G HN 1.173 nan 8.290 nan 0.000 0.566 66 I N 1.292 121.821 120.570 -0.068 0.000 2.371 66 I HA 0.524 4.682 4.170 -0.020 0.000 0.290 66 I C 0.625 176.541 176.117 -0.335 0.000 1.028 66 I CA -0.250 60.928 61.300 -0.204 0.000 1.345 66 I CB 0.594 38.440 38.000 -0.258 0.000 1.407 66 I HN 0.404 nan 8.210 nan 0.000 0.501 67 V N 6.175 125.869 119.914 -0.367 0.000 2.709 67 V HA 0.354 4.462 4.120 -0.020 0.000 0.308 67 V C -0.098 175.780 176.094 -0.360 0.000 1.062 67 V CA -0.810 61.309 62.300 -0.301 0.000 0.901 67 V CB 2.522 34.236 31.823 -0.181 0.000 1.003 67 V HN 0.736 nan 8.190 nan 0.000 0.425 68 E N 3.254 123.258 120.200 -0.326 0.000 2.145 68 E HA 0.618 4.956 4.350 -0.020 0.000 0.270 68 E C -1.677 174.977 176.600 0.091 0.000 0.906 68 E CA -0.412 55.870 56.400 -0.195 0.000 0.761 68 E CB 1.977 31.549 29.700 -0.212 0.000 1.116 68 E HN 0.466 nan 8.360 nan 0.000 0.408 69 V N 5.071 125.074 119.914 0.150 0.000 2.435 69 V HA 0.285 4.393 4.120 -0.020 0.000 0.290 69 V C -0.218 175.973 176.094 0.162 0.000 1.030 69 V CA -0.719 61.703 62.300 0.202 0.000 0.881 69 V CB 1.748 33.673 31.823 0.171 0.000 0.983 69 V HN 0.527 nan 8.190 nan 0.000 0.445 70 V N 4.484 124.486 119.914 0.146 0.000 2.427 70 V HA 0.971 5.079 4.120 -0.020 0.000 0.286 70 V C 0.616 176.764 176.094 0.090 0.000 1.034 70 V CA 0.459 62.827 62.300 0.112 0.000 0.893 70 V CB 1.172 33.053 31.823 0.097 0.000 0.982 70 V HN 1.100 nan 8.190 nan 0.000 0.452 71 G N 4.203 113.046 108.800 0.073 0.000 2.490 71 G HA2 0.542 4.490 3.960 -0.020 0.000 0.308 71 G HA3 0.542 4.490 3.960 -0.020 0.000 0.308 71 G C -1.651 173.278 174.900 0.049 0.000 1.286 71 G CA -0.897 44.232 45.100 0.047 0.000 0.825 71 G HN 0.611 nan 8.290 nan 0.000 0.479 72 R N -0.173 120.347 120.500 0.032 0.000 2.562 72 R HA 0.614 4.942 4.340 -0.020 0.000 0.298 72 R C -0.561 175.757 176.300 0.029 0.000 0.961 72 R CA -0.529 55.596 56.100 0.043 0.000 0.881 72 R CB 1.841 32.164 30.300 0.038 0.000 1.159 72 R HN 0.349 nan 8.270 nan 0.000 0.450 73 V N 4.290 124.238 119.914 0.056 0.000 2.529 73 V HA 0.039 4.147 4.120 -0.020 0.000 0.292 73 V C 0.984 177.093 176.094 0.025 0.000 1.028 73 V CA -0.013 62.314 62.300 0.045 0.000 1.074 73 V CB 0.820 32.704 31.823 0.101 0.000 0.958 73 V HN 0.971 nan 8.190 nan 0.000 0.481 74 T N 2.641 117.192 114.554 -0.004 0.000 2.788 74 T HA 0.477 4.814 4.350 -0.020 0.000 0.280 74 T C 1.424 176.122 174.700 -0.004 0.000 0.984 74 T CA -0.053 62.040 62.100 -0.011 0.000 0.972 74 T CB 1.333 70.181 68.868 -0.033 0.000 1.039 74 T HN 0.764 nan 8.240 nan 0.000 0.530 75 A N 0.531 123.347 122.820 -0.007 0.000 2.024 75 A HA -0.070 4.238 4.320 -0.020 0.000 0.220 75 A C 2.069 179.647 177.584 -0.009 0.000 1.164 75 A CA 1.332 53.366 52.037 -0.006 0.000 0.643 75 A CB -0.777 18.218 19.000 -0.008 0.000 0.806 75 A HN 0.873 nan 8.150 nan 0.000 0.451 76 K N -1.084 119.305 120.400 -0.018 0.000 2.437 76 K HA 0.433 4.741 4.320 -0.020 0.000 0.198 76 K C 0.605 177.191 176.600 -0.024 0.000 1.024 76 K CA 0.424 56.697 56.287 -0.023 0.000 1.148 76 K CB -0.028 32.451 32.500 -0.035 0.000 0.860 76 K HN 0.636 nan 8.250 nan 0.000 0.515 77 A N 1.610 124.421 122.820 -0.014 0.000 2.832 77 A HA -0.193 4.114 4.320 -0.020 0.000 0.280 77 A C 0.635 178.192 177.584 -0.044 0.000 1.464 77 A CA 1.307 53.339 52.037 -0.008 0.000 0.804 77 A CB -2.630 16.374 19.000 0.007 0.000 1.020 77 A HN 0.525 nan 8.150 nan 0.000 0.563 78 T N -2.494 112.019 114.554 -0.069 0.000 2.922 78 T HA 0.812 5.150 4.350 -0.020 0.000 0.281 78 T C 0.019 174.646 174.700 -0.122 0.000 1.005 78 T CA -0.493 61.532 62.100 -0.124 0.000 0.982 78 T CB 1.551 70.337 68.868 -0.136 0.000 1.158 78 T HN 0.711 nan 8.240 nan 0.000 0.566 79 I N 1.421 121.881 120.570 -0.183 0.000 2.389 79 I HA 0.332 4.490 4.170 -0.020 0.000 0.288 79 I C -0.814 175.215 176.117 -0.147 0.000 0.999 79 I CA -1.104 60.108 61.300 -0.147 0.000 1.129 79 I CB 1.828 39.722 38.000 -0.176 0.000 1.288 79 I HN 0.495 nan 8.210 nan 0.000 0.444 80 L N 8.094 129.266 121.223 -0.084 0.000 2.363 80 L HA 0.260 4.588 4.340 -0.020 0.000 0.286 80 L C -0.008 176.840 176.870 -0.037 0.000 1.106 80 L CA 0.094 54.894 54.840 -0.066 0.000 0.859 80 L CB 0.418 42.455 42.059 -0.037 0.000 1.223 80 L HN 0.754 nan 8.230 nan 0.000 0.446 81 C N 4.362 123.636 119.300 -0.044 0.000 2.576 81 C HA 0.431 4.879 4.460 -0.020 0.000 0.401 81 C C 1.792 176.820 174.990 0.063 0.000 1.314 81 C CA 0.312 59.342 59.018 0.020 0.000 1.855 81 C CB -0.301 27.458 27.740 0.032 0.000 2.537 81 C HN 1.003 nan 8.230 nan 0.000 0.578 82 T N 1.436 116.033 114.554 0.071 0.000 2.990 82 T HA 0.299 4.637 4.350 -0.020 0.000 0.250 82 T C 0.397 175.135 174.700 0.064 0.000 1.041 82 T CA 0.566 62.703 62.100 0.062 0.000 1.010 82 T CB -0.193 68.700 68.868 0.042 0.000 1.003 82 T HN 1.189 nan 8.240 nan 0.000 0.499 83 S N 0.271 116.026 115.700 0.092 0.000 2.587 83 S HA 0.679 5.137 4.470 -0.020 0.000 0.269 83 S C -1.762 172.927 174.600 0.150 0.000 1.154 83 S CA -1.105 57.121 58.200 0.043 0.000 0.824 83 S CB 1.552 64.745 63.200 -0.012 0.000 1.118 83 S HN 0.775 nan 8.310 nan 0.000 0.462 84 Y N -1.603 118.741 120.300 0.073 0.000 2.609 84 Y HA 0.848 5.386 4.550 -0.021 0.000 0.336 84 Y C -1.969 173.963 175.900 0.053 0.000 1.129 84 Y CA -1.365 56.781 58.100 0.076 0.000 1.040 84 Y CB 0.868 39.395 38.460 0.113 0.000 1.310 84 Y HN 0.627 nan 8.280 nan 0.000 0.460 85 V N 2.759 122.833 119.914 0.267 0.000 2.638 85 V HA 0.369 4.476 4.120 -0.020 0.000 0.306 85 V C -0.880 175.360 176.094 0.244 0.000 1.052 85 V CA -0.927 61.497 62.300 0.207 0.000 0.885 85 V CB 1.847 33.788 31.823 0.196 0.000 0.999 85 V HN 0.842 nan 8.190 nan 0.000 0.424 86 Q N 3.596 123.526 119.800 0.216 0.000 2.267 86 Q HA 0.458 4.786 4.340 -0.020 0.000 0.255 86 Q C -1.077 175.062 176.000 0.232 0.000 0.923 86 Q CA -0.435 55.446 55.803 0.130 0.000 0.925 86 Q CB 1.128 29.911 28.738 0.076 0.000 1.195 86 Q HN 0.531 nan 8.270 nan 0.000 0.417 87 F N 2.318 122.202 119.950 -0.111 0.000 2.467 87 F HA 0.137 4.653 4.527 -0.018 0.000 0.362 87 F C 0.785 176.535 175.800 -0.084 0.000 1.090 87 F CA -0.691 57.213 58.000 -0.159 0.000 1.202 87 F CB 0.311 39.098 39.000 -0.355 0.000 1.113 87 F HN 0.262 nan 8.300 nan 0.000 0.541 88 K N 3.228 123.679 120.400 0.085 0.000 2.379 88 K HA 0.095 4.403 4.320 -0.020 0.000 0.284 88 K C 0.311 176.965 176.600 0.091 0.000 1.044 88 K CA 0.283 56.609 56.287 0.065 0.000 0.974 88 K CB 0.508 33.029 32.500 0.034 0.000 0.962 88 K HN 0.639 nan 8.250 nan 0.000 0.474 89 E N 1.908 122.168 120.200 0.100 0.000 2.887 89 E HA -0.033 4.305 4.350 -0.020 0.000 0.206 89 E C -0.402 176.248 176.600 0.083 0.000 0.983 89 E CA -0.007 56.468 56.400 0.126 0.000 1.141 89 E CB 0.473 30.255 29.700 0.137 0.000 1.061 89 E HN 0.580 nan 8.360 nan 0.000 0.468 90 D N -0.179 120.259 120.400 0.062 0.000 2.371 90 D HA -0.115 4.513 4.640 -0.020 0.000 0.221 90 D C 1.469 177.762 176.300 -0.012 0.000 0.986 90 D CA 0.760 54.776 54.000 0.026 0.000 0.899 90 D CB 0.074 40.888 40.800 0.023 0.000 0.902 90 D HN 0.126 nan 8.370 nan 0.000 0.530 91 S N -1.847 113.838 115.700 -0.026 0.000 2.653 91 S HA 0.154 4.612 4.470 -0.020 0.000 0.259 91 S C -0.078 174.230 174.600 -0.486 0.000 1.076 91 S CA -0.512 57.545 58.200 -0.238 0.000 1.051 91 S CB 0.047 63.107 63.200 -0.234 0.000 0.994 91 S HN 0.240 nan 8.310 nan 0.000 0.552 92 H N 1.925 121.023 119.070 0.047 0.000 3.018 92 H HA 0.575 5.121 4.556 -0.016 0.000 0.334 92 H C -3.234 172.148 175.328 0.090 0.000 0.983 92 H CA -1.248 54.835 56.048 0.058 0.000 1.363 92 H CB 1.346 31.142 29.762 0.057 0.000 1.668 92 H HN 0.138 nan 8.280 nan 0.000 0.513 93 P HA -0.016 nan 4.420 nan 0.000 0.271 93 P C -0.606 176.825 177.300 0.217 0.000 1.216 93 P CA -0.244 62.956 63.100 0.168 0.000 0.771 93 P CB 0.493 32.254 31.700 0.102 0.000 0.864 94 F N 2.806 122.818 119.950 0.102 0.000 2.438 94 F HA 0.183 4.697 4.527 -0.021 0.000 0.356 94 F C 0.524 176.380 175.800 0.094 0.000 1.099 94 F CA -0.492 57.576 58.000 0.114 0.000 1.185 94 F CB 0.404 39.503 39.000 0.166 0.000 1.115 94 F HN 0.178 nan 8.300 nan 0.000 0.526 95 D N 6.323 126.382 120.400 -0.567 0.000 2.393 95 D HA 0.051 4.679 4.640 -0.020 0.000 0.232 95 D C 0.665 176.635 176.300 -0.550 0.000 1.192 95 D CA -0.010 53.751 54.000 -0.399 0.000 0.882 95 D CB 0.781 41.422 40.800 -0.264 0.000 1.038 95 D HN 0.669 nan 8.370 nan 0.000 0.499 96 L N 4.270 125.382 121.223 -0.186 0.000 2.179 96 L HA 0.216 4.544 4.340 -0.020 0.000 0.208 96 L C 2.142 179.049 176.870 0.061 0.000 1.096 96 L CA 1.488 56.356 54.840 0.047 0.000 0.779 96 L CB -0.414 41.753 42.059 0.180 0.000 0.922 96 L HN 0.521 nan 8.230 nan 0.000 0.443 97 G N -0.283 108.516 108.800 -0.002 0.000 2.418 97 G HA2 -0.288 3.660 3.960 -0.020 0.000 0.217 97 G HA3 -0.288 3.660 3.960 -0.020 0.000 0.217 97 G C 1.545 176.428 174.900 -0.028 0.000 1.158 97 G CA 1.026 46.122 45.100 -0.006 0.000 0.771 97 G HN 0.381 nan 8.290 nan 0.000 0.545 98 L N -0.581 120.605 121.223 -0.063 0.000 2.056 98 L HA 0.046 4.374 4.340 -0.020 0.000 0.207 98 L C 2.494 179.331 176.870 -0.054 0.000 1.078 98 L CA 1.679 56.476 54.840 -0.072 0.000 0.749 98 L CB -0.889 41.106 42.059 -0.107 0.000 0.901 98 L HN 0.338 nan 8.230 nan 0.000 0.433 99 Y N 0.646 120.862 120.300 -0.139 0.000 2.114 99 Y HA -0.369 4.167 4.550 -0.023 0.000 0.282 99 Y C 2.589 178.482 175.900 -0.011 0.000 1.165 99 Y CA 2.299 60.387 58.100 -0.020 0.000 1.148 99 Y CB -0.604 37.940 38.460 0.140 0.000 0.972 99 Y HN 0.502 nan 8.280 nan 0.000 0.504 100 N N 0.009 118.657 118.700 -0.087 0.000 2.094 100 N HA -0.210 4.518 4.740 -0.020 0.000 0.191 100 N C 1.655 177.056 175.510 -0.183 0.000 1.023 100 N CA 1.843 54.800 53.050 -0.155 0.000 0.857 100 N CB -0.217 38.247 38.487 -0.038 0.000 1.013 100 N HN 0.376 nan 8.380 nan 0.000 0.426 101 E N 0.195 120.318 120.200 -0.128 0.000 2.077 101 E HA -0.134 4.204 4.350 -0.020 0.000 0.193 101 E C 1.979 178.500 176.600 -0.130 0.000 0.989 101 E CA 1.070 57.412 56.400 -0.097 0.000 0.800 101 E CB -0.688 28.975 29.700 -0.061 0.000 0.746 101 E HN 0.520 nan 8.360 nan 0.000 0.452 102 A N 1.140 123.839 122.820 -0.202 0.000 1.883 102 A HA -0.177 4.131 4.320 -0.020 0.000 0.217 102 A C 2.657 180.071 177.584 -0.283 0.000 1.186 102 A CA 1.721 53.616 52.037 -0.237 0.000 0.624 102 A CB -0.832 18.009 19.000 -0.265 0.000 0.822 102 A HN 0.146 nan 8.150 nan 0.000 0.444 103 V N 0.086 119.760 119.914 -0.399 0.000 2.287 103 V HA -0.333 3.775 4.120 -0.020 0.000 0.248 103 V C 2.489 178.571 176.094 -0.020 0.000 1.053 103 V CA 2.569 64.716 62.300 -0.255 0.000 1.027 103 V CB -0.725 30.895 31.823 -0.339 0.000 0.646 103 V HN 0.595 nan 8.190 nan 0.000 0.447 104 K N -0.311 120.057 120.400 -0.054 0.000 2.057 104 K HA -0.106 4.202 4.320 -0.020 0.000 0.207 104 K C 1.988 178.633 176.600 0.075 0.000 1.049 104 K CA 1.578 57.875 56.287 0.016 0.000 0.931 104 K CB -0.308 32.186 32.500 -0.011 0.000 0.714 104 K HN 0.405 nan 8.250 nan 0.000 0.440 105 I N 0.862 121.466 120.570 0.056 0.000 2.252 105 I HA -0.269 3.889 4.170 -0.020 0.000 0.245 105 I C 2.175 178.385 176.117 0.156 0.000 1.102 105 I CA 1.138 62.534 61.300 0.161 0.000 1.385 105 I CB -0.256 37.798 38.000 0.090 0.000 1.064 105 I HN 0.105 nan 8.210 nan 0.000 0.414 106 I N 0.265 120.809 120.570 -0.042 0.000 2.145 106 I HA -0.387 3.771 4.170 -0.020 0.000 0.244 106 I C 2.529 178.575 176.117 -0.119 0.000 1.075 106 I CA 1.611 62.802 61.300 -0.182 0.000 1.332 106 I CB -0.609 37.123 38.000 -0.446 0.000 1.033 106 I HN 0.341 nan 8.210 nan 0.000 0.410 107 H N -0.204 118.868 119.070 0.004 0.000 2.502 107 H HA -0.075 4.469 4.556 -0.020 0.000 0.283 107 H C 1.352 176.666 175.328 -0.024 0.000 1.015 107 H CA 1.009 57.072 56.048 0.024 0.000 1.298 107 H CB 0.016 29.797 29.762 0.032 0.000 1.411 107 H HN 0.386 nan 8.280 nan 0.000 0.556 108 D N 0.036 120.450 120.400 0.023 0.000 2.289 108 D HA -0.025 4.603 4.640 -0.020 0.000 0.207 108 D C 0.039 176.006 176.300 -0.555 0.000 0.966 108 D CA 0.635 54.481 54.000 -0.257 0.000 0.868 108 D CB 0.075 40.687 40.800 -0.313 0.000 0.943 108 D HN 0.227 nan 8.370 nan 0.000 0.514 109 F N 0.514 120.486 119.950 0.037 0.000 2.597 109 F HA 0.251 4.772 4.527 -0.010 0.000 0.336 109 F C -1.580 174.213 175.800 -0.012 0.000 1.432 109 F CA -1.665 56.354 58.000 0.031 0.000 1.120 109 F CB 1.463 40.580 39.000 0.196 0.000 1.253 109 F HN -0.160 nan 8.300 nan 0.000 0.546 110 P HA -0.241 nan 4.420 nan 0.000 0.219 110 P C 1.437 178.721 177.300 -0.027 0.000 1.146 110 P CA 1.320 64.436 63.100 0.026 0.000 0.808 110 P CB 0.200 31.892 31.700 -0.012 0.000 0.779 111 Q N -0.149 119.537 119.800 -0.190 0.000 2.291 111 Q HA -0.116 4.211 4.340 -0.020 0.000 0.206 111 Q C 1.311 177.122 176.000 -0.315 0.000 0.976 111 Q CA 1.413 57.004 55.803 -0.354 0.000 0.875 111 Q CB -1.147 27.231 28.738 -0.600 0.000 0.927 111 Q HN 0.356 nan 8.270 nan 0.000 0.450 112 F N -1.317 118.726 119.950 0.155 0.000 2.682 112 F HA 0.291 4.812 4.527 -0.010 0.000 0.308 112 F C -0.045 175.859 175.800 0.173 0.000 1.093 112 F CA -0.677 57.400 58.000 0.128 0.000 1.244 112 F CB 0.695 39.758 39.000 0.105 0.000 1.052 112 F HN -0.065 nan 8.300 nan 0.000 0.573 113 Y N 1.849 122.236 120.300 0.146 0.000 2.517 113 Y HA 0.361 4.896 4.550 -0.025 0.000 0.328 113 Y C -2.877 173.040 175.900 0.028 0.000 1.130 113 Y CA -2.719 55.429 58.100 0.081 0.000 1.280 113 Y CB 0.518 39.020 38.460 0.070 0.000 1.101 113 Y HN -0.158 nan 8.280 nan 0.000 0.610 114 P HA 0.130 nan 4.420 nan 0.000 0.275 114 P C -0.889 176.403 177.300 -0.013 0.000 1.227 114 P CA -0.313 62.782 63.100 -0.007 0.000 0.781 114 P CB 1.158 32.840 31.700 -0.030 0.000 0.906 115 L N 3.222 124.464 121.223 0.032 0.000 2.282 115 L HA 0.570 4.898 4.340 -0.020 0.000 0.287 115 L C 0.614 177.501 176.870 0.029 0.000 1.075 115 L CA 0.879 55.748 54.840 0.048 0.000 0.839 115 L CB -0.680 41.431 42.059 0.086 0.000 1.219 115 L HN 0.776 nan 8.230 nan 0.000 0.434 116 G N 4.031 112.839 108.800 0.013 0.000 2.760 116 G HA2 -0.212 3.736 3.960 -0.020 0.000 0.246 116 G HA3 -0.212 3.736 3.960 -0.020 0.000 0.246 116 G C -0.290 174.609 174.900 -0.002 0.000 1.359 116 G CA -0.335 44.771 45.100 0.011 0.000 0.861 116 G HN 1.296 nan 8.290 nan 0.000 0.541 117 I N -1.846 118.724 120.570 0.000 0.000 2.588 117 I HA 0.728 4.886 4.170 -0.020 0.000 0.283 117 I C 0.649 176.765 176.117 -0.002 0.000 1.119 117 I CA -0.714 60.584 61.300 -0.004 0.000 1.419 117 I CB 1.115 39.114 38.000 -0.002 0.000 1.394 117 I HN 0.838 nan 8.210 nan 0.000 0.562 118 V N 0.000 119.911 119.914 -0.005 0.000 2.409 118 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 118 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 118 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556