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_F DATA FIRST_RESID 2 DATA SEQUENCE VDMMDLPRSR INAGMLAQFI DKPVCFVGRL EKIHPTGKMF ILSDGEGKNG DATA SEQUENCE TIELMEPLDE EISGIVEVVG RVTAKATILC TSYVQFKEDS HPFDLGLYNE DATA SEQUENCE AVKIIHDFPQ FYPLGIVQH 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 0.000 176.105 176.094 0.018 0.000 1.182 2 V CA 0.000 62.309 62.300 0.015 0.000 1.235 2 V CB 0.000 31.829 31.823 0.010 0.000 1.184 3 D N 3.599 124.012 120.400 0.022 0.000 2.232 3 D HA 0.107 4.743 4.640 -0.008 0.000 0.220 3 D C 1.889 178.205 176.300 0.027 0.000 0.982 3 D CA 2.006 56.019 54.000 0.021 0.000 0.892 3 D CB 0.164 40.977 40.800 0.021 0.000 1.040 3 D HN 0.736 nan 8.370 nan 0.000 0.463 4 M N -0.612 119.009 119.600 0.036 0.000 2.571 4 M HA 0.210 4.686 4.480 -0.008 0.000 0.235 4 M C 0.471 176.802 176.300 0.051 0.000 1.216 4 M CA 0.064 55.391 55.300 0.045 0.000 0.979 4 M CB 0.465 33.097 32.600 0.053 0.000 1.616 4 M HN -0.099 nan 8.290 nan 0.000 0.469 5 M N 0.699 120.325 119.600 0.044 0.000 2.460 5 M HA -0.029 4.446 4.480 -0.008 0.000 0.263 5 M C 0.335 176.667 176.300 0.054 0.000 1.071 5 M CA 1.098 56.426 55.300 0.048 0.000 1.096 5 M CB -0.908 31.715 32.600 0.038 0.000 1.408 5 M HN 0.340 nan 8.290 nan 0.000 0.463 6 D N 0.408 120.836 120.400 0.047 0.000 2.424 6 D HA 0.329 4.964 4.640 -0.008 0.000 0.220 6 D C 0.188 176.524 176.300 0.060 0.000 1.150 6 D CA 0.155 54.186 54.000 0.051 0.000 0.831 6 D CB 0.874 41.685 40.800 0.020 0.000 0.981 6 D HN 0.269 nan 8.370 nan 0.000 0.500 7 L N 0.689 121.953 121.223 0.068 0.000 2.319 7 L HA 0.432 4.768 4.340 -0.008 0.000 0.267 7 L C -2.377 174.549 176.870 0.093 0.000 1.011 7 L CA -2.184 52.703 54.840 0.078 0.000 0.818 7 L CB 1.890 43.989 42.059 0.067 0.000 1.316 7 L HN -0.335 nan 8.230 nan 0.000 0.432 8 P HA 0.229 nan 4.420 nan 0.000 0.271 8 P C -1.303 176.065 177.300 0.114 0.000 1.216 8 P CA -0.243 62.918 63.100 0.101 0.000 0.776 8 P CB 0.506 32.265 31.700 0.098 0.000 0.881 9 R N 1.402 121.974 120.500 0.120 0.000 2.513 9 R HA 0.446 4.781 4.340 -0.008 0.000 0.301 9 R C -0.450 175.934 176.300 0.139 0.000 0.968 9 R CA -0.454 55.722 56.100 0.128 0.000 0.872 9 R CB 1.348 31.717 30.300 0.115 0.000 1.177 9 R HN 0.364 nan 8.270 nan 0.000 0.444 10 S N 2.630 118.412 115.700 0.136 0.000 2.523 10 S HA 0.249 4.714 4.470 -0.008 0.000 0.275 10 S C 0.042 174.669 174.600 0.044 0.000 1.281 10 S CA -0.561 57.705 58.200 0.110 0.000 1.050 10 S CB 0.680 63.937 63.200 0.096 0.000 0.937 10 S HN 0.348 nan 8.310 nan 0.000 0.492 11 R N 2.550 123.110 120.500 0.100 0.000 2.267 11 R HA 0.432 4.767 4.340 -0.008 0.000 0.319 11 R C 0.168 176.496 176.300 0.046 0.000 1.067 11 R CA -0.051 56.108 56.100 0.099 0.000 0.936 11 R CB -0.026 30.351 30.300 0.128 0.000 1.006 11 R HN 0.655 nan 8.270 nan 0.000 0.452 12 I N -0.491 120.029 120.570 -0.084 0.000 3.239 12 I HA 0.557 4.723 4.170 -0.008 0.000 0.314 12 I C -0.730 175.245 176.117 -0.238 0.000 1.126 12 I CA -1.414 59.748 61.300 -0.229 0.000 0.973 12 I CB 2.280 40.058 38.000 -0.370 0.000 1.252 12 I HN 0.417 nan 8.210 nan 0.000 0.463 13 N N 1.588 120.161 118.700 -0.211 0.000 2.619 13 N HA 0.575 5.310 4.740 -0.008 0.000 0.294 13 N C 0.452 176.019 175.510 0.095 0.000 1.279 13 N CA -0.358 52.570 53.050 -0.204 0.000 0.867 13 N CB 0.968 39.370 38.487 -0.142 0.000 1.329 13 N HN 0.793 nan 8.380 nan 0.000 0.557 14 A N -0.547 122.425 122.820 0.253 0.000 1.972 14 A HA 0.064 4.380 4.320 -0.008 0.000 0.219 14 A C 1.908 179.578 177.584 0.142 0.000 1.169 14 A CA 1.747 53.975 52.037 0.319 0.000 0.635 14 A CB -1.671 17.500 19.000 0.284 0.000 0.810 14 A HN 0.805 nan 8.150 nan 0.000 0.446 15 G N -1.000 107.849 108.800 0.083 0.000 2.498 15 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.219 15 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.219 15 G C 1.409 176.341 174.900 0.053 0.000 1.119 15 G CA 1.044 46.174 45.100 0.050 0.000 0.766 15 G HN 0.514 nan 8.290 nan 0.000 0.552 16 M N -0.319 119.313 119.600 0.053 0.000 2.509 16 M HA 0.316 4.791 4.480 -0.008 0.000 0.250 16 M C 2.088 178.508 176.300 0.199 0.000 1.132 16 M CA -0.025 55.334 55.300 0.097 0.000 1.080 16 M CB 0.112 32.681 32.600 -0.053 0.000 1.408 16 M HN 0.100 nan 8.290 nan 0.000 0.484 17 L N 0.257 121.565 121.223 0.142 0.000 2.043 17 L HA -0.232 4.104 4.340 -0.008 0.000 0.212 17 L C 2.753 179.711 176.870 0.148 0.000 1.075 17 L CA 1.576 56.501 54.840 0.142 0.000 0.752 17 L CB -0.741 41.365 42.059 0.079 0.000 0.891 17 L HN 0.347 nan 8.230 nan 0.000 0.432 18 A N -0.616 122.268 122.820 0.106 0.000 2.015 18 A HA -0.208 4.107 4.320 -0.008 0.000 0.219 18 A C 2.098 179.722 177.584 0.066 0.000 1.163 18 A CA 1.344 53.422 52.037 0.070 0.000 0.646 18 A CB -0.343 18.683 19.000 0.043 0.000 0.806 18 A HN 0.582 nan 8.150 nan 0.000 0.448 19 Q N -2.240 117.625 119.800 0.109 0.000 2.424 19 Q HA 0.161 4.496 4.340 -0.008 0.000 0.204 19 Q C -0.005 175.918 176.000 -0.129 0.000 0.933 19 Q CA 0.494 56.302 55.803 0.008 0.000 0.929 19 Q CB 0.063 28.816 28.738 0.024 0.000 1.037 19 Q HN 0.664 nan 8.270 nan 0.000 0.511 20 F N 0.244 120.201 119.950 0.012 0.000 2.805 20 F HA 0.324 4.848 4.527 -0.006 0.000 0.317 20 F C -0.003 175.810 175.800 0.023 0.000 1.146 20 F CA -0.863 57.153 58.000 0.027 0.000 1.265 20 F CB 0.621 39.647 39.000 0.042 0.000 0.992 20 F HN -0.093 nan 8.300 nan 0.000 0.511 21 I N 1.131 121.763 120.570 0.104 0.000 2.741 21 I HA -0.107 4.058 4.170 -0.008 0.000 0.288 21 I C 0.908 177.059 176.117 0.056 0.000 1.192 21 I CA 0.916 62.257 61.300 0.067 0.000 1.426 21 I CB 0.144 38.162 38.000 0.030 0.000 1.367 21 I HN 0.272 nan 8.210 nan 0.000 0.563 22 D N 3.139 123.575 120.400 0.060 0.000 3.090 22 D HA -0.185 4.451 4.640 -0.008 0.000 0.215 22 D C -0.306 176.038 176.300 0.073 0.000 1.140 22 D CA 1.154 55.184 54.000 0.049 0.000 0.937 22 D CB -0.511 40.306 40.800 0.027 0.000 1.108 22 D HN 0.537 nan 8.370 nan 0.000 0.420 23 K N 0.177 120.651 120.400 0.123 0.000 2.156 23 K HA 0.578 4.893 4.320 -0.008 0.000 0.254 23 K C -2.610 174.087 176.600 0.162 0.000 0.950 23 K CA -1.984 54.404 56.287 0.168 0.000 0.849 23 K CB 1.559 34.228 32.500 0.281 0.000 1.100 23 K HN -0.077 nan 8.250 nan 0.000 0.434 24 P HA -0.005 nan 4.420 nan 0.000 0.271 24 P C -0.946 176.434 177.300 0.133 0.000 1.220 24 P CA -0.356 62.816 63.100 0.119 0.000 0.768 24 P CB 0.697 32.461 31.700 0.106 0.000 0.848 25 V N 1.229 121.206 119.914 0.105 0.000 3.160 25 V HA 0.719 4.834 4.120 -0.008 0.000 0.310 25 V C -1.222 174.935 176.094 0.104 0.000 1.181 25 V CA -1.050 61.299 62.300 0.083 0.000 1.047 25 V CB 2.150 34.001 31.823 0.046 0.000 1.068 25 V HN 0.639 nan 8.190 nan 0.000 0.441 26 C N 2.804 122.172 119.300 0.112 0.000 2.346 26 C HA 0.777 5.232 4.460 -0.008 0.000 0.326 26 C C -0.952 174.140 174.990 0.170 0.000 1.224 26 C CA -0.546 58.558 59.018 0.143 0.000 1.408 26 C CB -0.142 27.685 27.740 0.146 0.000 2.089 26 C HN 0.921 nan 8.230 nan 0.000 0.456 27 F N 6.268 126.234 119.950 0.025 0.000 2.427 27 F HA 0.682 5.207 4.527 -0.003 0.000 0.348 27 F C -0.396 175.381 175.800 -0.039 0.000 1.125 27 F CA -0.404 57.604 58.000 0.012 0.000 0.989 27 F CB 1.359 40.351 39.000 -0.013 0.000 1.165 27 F HN 0.419 nan 8.300 nan 0.000 0.442 28 V N 5.467 125.237 119.914 -0.240 0.000 2.472 28 V HA 0.917 5.032 4.120 -0.008 0.000 0.290 28 V C 0.208 176.126 176.094 -0.295 0.000 1.037 28 V CA -0.221 61.858 62.300 -0.369 0.000 0.908 28 V CB 1.003 32.345 31.823 -0.801 0.000 0.985 28 V HN 0.978 nan 8.190 nan 0.000 0.454 29 G N 3.542 112.253 108.800 -0.148 0.000 2.559 29 G HA2 0.527 4.482 3.960 -0.008 0.000 0.291 29 G HA3 0.527 4.482 3.960 -0.008 0.000 0.291 29 G C -1.632 173.265 174.900 -0.005 0.000 1.424 29 G CA -0.983 44.128 45.100 0.019 0.000 0.786 29 G HN 0.611 nan 8.290 nan 0.000 0.485 30 R N 0.049 120.578 120.500 0.048 0.000 2.297 30 R HA 0.482 4.817 4.340 -0.008 0.000 0.308 30 R C -0.281 176.043 176.300 0.041 0.000 1.029 30 R CA -0.713 55.403 56.100 0.026 0.000 0.929 30 R CB 1.020 31.346 30.300 0.044 0.000 1.046 30 R HN 0.467 nan 8.270 nan 0.000 0.461 31 L N 4.616 125.835 121.223 -0.006 0.000 2.562 31 L HA 0.014 4.350 4.340 -0.008 0.000 0.271 31 L C 0.595 177.472 176.870 0.013 0.000 1.167 31 L CA 0.741 55.573 54.840 -0.012 0.000 0.917 31 L CB 0.686 42.674 42.059 -0.119 0.000 1.187 31 L HN 0.759 nan 8.230 nan 0.000 0.482 32 E N 3.984 124.211 120.200 0.046 0.000 2.175 32 E HA 0.173 4.519 4.350 -0.008 0.000 0.195 32 E C -0.135 176.486 176.600 0.034 0.000 0.934 32 E CA 0.662 57.086 56.400 0.040 0.000 0.870 32 E CB 0.343 30.073 29.700 0.050 0.000 0.838 32 E HN 0.564 nan 8.360 nan 0.000 0.474 33 K N 0.404 120.837 120.400 0.055 0.000 2.543 33 K HA 0.467 4.782 4.320 -0.008 0.000 0.255 33 K C -0.982 175.675 176.600 0.095 0.000 0.934 33 K CA -0.325 55.995 56.287 0.054 0.000 0.810 33 K CB 2.476 35.008 32.500 0.054 0.000 1.315 33 K HN -0.129 nan 8.250 nan 0.000 0.433 34 I N 2.444 123.054 120.570 0.067 0.000 2.336 34 I HA 0.182 4.347 4.170 -0.008 0.000 0.292 34 I C 0.194 176.381 176.117 0.116 0.000 0.991 34 I CA -0.781 60.583 61.300 0.107 0.000 1.227 34 I CB 0.962 38.980 38.000 0.030 0.000 1.366 34 I HN 0.582 nan 8.210 nan 0.000 0.466 35 H N 8.342 127.446 119.070 0.056 0.000 2.871 35 H HA 0.063 4.614 4.556 -0.008 0.000 0.355 35 H C -1.696 173.644 175.328 0.020 0.000 1.092 35 H CA -0.531 55.533 56.048 0.027 0.000 1.420 35 H CB 0.985 30.758 29.762 0.018 0.000 1.400 35 H HN 0.324 nan 8.280 nan 0.000 0.604 36 P HA -0.206 nan 4.420 nan 0.000 0.216 36 P C 1.298 178.587 177.300 -0.018 0.000 1.150 36 P CA 2.347 65.348 63.100 -0.165 0.000 0.843 36 P CB -0.000 31.551 31.700 -0.248 0.000 0.787 37 T N -4.878 109.741 114.554 0.108 0.000 2.962 37 T HA 0.067 4.412 4.350 -0.008 0.000 0.270 37 T C 1.713 176.492 174.700 0.132 0.000 1.088 37 T CA 1.015 63.215 62.100 0.166 0.000 1.127 37 T CB -1.320 67.706 68.868 0.263 0.000 0.883 37 T HN 0.272 nan 8.240 nan 0.000 0.493 38 G N 1.510 110.401 108.800 0.152 0.000 2.168 38 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.263 38 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.263 38 G C 0.613 175.586 174.900 0.122 0.000 0.977 38 G CA 0.515 45.689 45.100 0.122 0.000 0.659 38 G HN 0.597 nan 8.290 nan 0.000 0.533 39 K N -0.932 119.531 120.400 0.105 0.000 2.399 39 K HA 0.538 4.853 4.320 -0.008 0.000 0.204 39 K C 0.442 177.014 176.600 -0.047 0.000 1.023 39 K CA 0.119 56.428 56.287 0.036 0.000 1.127 39 K CB 0.525 33.028 32.500 0.005 0.000 0.856 39 K HN 0.493 nan 8.250 nan 0.000 0.514 40 M N 1.038 120.633 119.600 -0.008 0.000 2.471 40 M HA 0.369 4.844 4.480 -0.008 0.000 0.284 40 M C -1.988 174.356 176.300 0.073 0.000 1.203 40 M CA -0.942 54.279 55.300 -0.131 0.000 0.915 40 M CB 1.703 34.088 32.600 -0.359 0.000 1.734 40 M HN 0.009 nan 8.290 nan 0.000 0.485 41 F N 2.002 121.902 119.950 -0.082 0.000 2.645 41 F HA 0.791 5.312 4.527 -0.009 0.000 0.310 41 F C -2.002 173.744 175.800 -0.090 0.000 1.102 41 F CA -1.083 56.875 58.000 -0.070 0.000 0.952 41 F CB 1.038 39.975 39.000 -0.104 0.000 1.326 41 F HN 0.367 nan 8.300 nan 0.000 0.456 42 I N 3.348 124.017 120.570 0.165 0.000 2.377 42 I HA 0.463 4.628 4.170 -0.008 0.000 0.293 42 I C -0.898 175.296 176.117 0.128 0.000 0.987 42 I CA -0.745 60.586 61.300 0.051 0.000 1.185 42 I CB 1.780 39.799 38.000 0.032 0.000 1.341 42 I HN 0.490 nan 8.210 nan 0.000 0.455 43 L N 4.809 126.075 121.223 0.071 0.000 2.346 43 L HA 0.443 4.778 4.340 -0.008 0.000 0.276 43 L C 0.013 177.004 176.870 0.201 0.000 1.006 43 L CA -0.508 54.432 54.840 0.166 0.000 0.817 43 L CB 1.978 44.195 42.059 0.263 0.000 1.272 43 L HN 0.489 nan 8.230 nan 0.000 0.421 44 S N 1.298 117.110 115.700 0.186 0.000 2.457 44 S HA 0.257 4.722 4.470 -0.008 0.000 0.289 44 S C -0.450 174.260 174.600 0.183 0.000 1.163 44 S CA -0.895 57.407 58.200 0.171 0.000 1.078 44 S CB 0.558 63.819 63.200 0.102 0.000 0.987 44 S HN 0.689 nan 8.310 nan 0.000 0.482 45 D N 3.157 123.666 120.400 0.181 0.000 2.447 45 D HA 0.259 4.895 4.640 -0.008 0.000 0.265 45 D C 1.470 177.803 176.300 0.055 0.000 1.250 45 D CA -0.220 53.806 54.000 0.044 0.000 1.046 45 D CB -0.256 40.506 40.800 -0.065 0.000 1.095 45 D HN 0.476 nan 8.370 nan 0.000 0.555 46 G N -1.418 107.411 108.800 0.049 0.000 2.598 46 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.215 46 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.215 46 G C 0.982 175.904 174.900 0.036 0.000 1.131 46 G CA 0.118 45.255 45.100 0.063 0.000 0.785 46 G HN 0.588 nan 8.290 nan 0.000 0.539 47 E N -0.588 119.629 120.200 0.029 0.000 2.463 47 E HA 0.286 4.632 4.350 -0.008 0.000 0.193 47 E C 1.639 178.260 176.600 0.035 0.000 1.041 47 E CA 0.133 56.548 56.400 0.025 0.000 0.879 47 E CB 0.230 29.941 29.700 0.017 0.000 0.997 47 E HN 0.323 nan 8.360 nan 0.000 0.478 48 G N 1.957 110.785 108.800 0.047 0.000 2.148 48 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.254 48 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.254 48 G C 0.048 174.984 174.900 0.061 0.000 0.981 48 G CA 0.072 45.203 45.100 0.051 0.000 0.670 48 G HN -0.023 nan 8.290 nan 0.000 0.528 49 K N 0.534 120.980 120.400 0.077 0.000 2.138 49 K HA 0.462 4.777 4.320 -0.008 0.000 0.263 49 K C -0.041 176.641 176.600 0.137 0.000 0.965 49 K CA -0.914 55.427 56.287 0.090 0.000 0.868 49 K CB 0.959 33.508 32.500 0.082 0.000 1.083 49 K HN 0.145 nan 8.250 nan 0.000 0.443 50 N N 0.338 119.096 118.700 0.098 0.000 2.498 50 N HA 0.412 5.147 4.740 -0.008 0.000 0.287 50 N C -0.150 175.377 175.510 0.028 0.000 1.097 50 N CA -0.198 52.899 53.050 0.077 0.000 0.973 50 N CB 1.630 40.137 38.487 0.033 0.000 1.153 50 N HN 0.668 nan 8.380 nan 0.000 0.472 51 G N -0.176 108.574 108.800 -0.084 0.000 2.513 51 G HA2 0.424 4.379 3.960 -0.008 0.000 0.317 51 G HA3 0.424 4.379 3.960 -0.008 0.000 0.317 51 G C -0.749 173.932 174.900 -0.365 0.000 1.277 51 G CA -0.377 44.497 45.100 -0.377 0.000 0.955 51 G HN 0.324 nan 8.290 nan 0.000 0.484 52 T N 3.198 117.565 114.554 -0.312 0.000 2.771 52 T HA 0.389 4.734 4.350 -0.008 0.000 0.291 52 T C 0.178 174.644 174.700 -0.391 0.000 0.954 52 T CA -0.170 61.758 62.100 -0.286 0.000 1.045 52 T CB 0.694 69.446 68.868 -0.193 0.000 0.917 52 T HN 0.221 nan 8.240 nan 0.000 0.484 53 I N 3.806 124.063 120.570 -0.521 0.000 2.339 53 I HA 0.331 4.496 4.170 -0.008 0.000 0.290 53 I C 0.532 176.304 176.117 -0.576 0.000 0.994 53 I CA -0.829 60.073 61.300 -0.664 0.000 1.191 53 I CB 1.100 38.383 38.000 -1.195 0.000 1.343 53 I HN 0.631 nan 8.210 nan 0.000 0.458 54 E N 5.449 125.428 120.200 -0.368 0.000 2.216 54 E HA 0.545 4.891 4.350 -0.008 0.000 0.279 54 E C -1.109 175.380 176.600 -0.186 0.000 0.997 54 E CA -0.928 55.317 56.400 -0.257 0.000 0.817 54 E CB 2.261 31.851 29.700 -0.183 0.000 1.096 54 E HN 0.206 nan 8.360 nan 0.000 0.393 55 L N 2.512 123.662 121.223 -0.121 0.000 2.334 55 L HA 0.205 4.540 4.340 -0.008 0.000 0.276 55 L C 0.751 177.618 176.870 -0.004 0.000 1.014 55 L CA -0.368 54.458 54.840 -0.023 0.000 0.815 55 L CB 1.381 43.470 42.059 0.050 0.000 1.268 55 L HN 0.636 nan 8.230 nan 0.000 0.428 56 M N 0.175 119.788 119.600 0.023 0.000 2.159 56 M HA -0.008 4.467 4.480 -0.008 0.000 0.263 56 M C 0.220 176.535 176.300 0.025 0.000 1.063 56 M CA 1.169 56.481 55.300 0.019 0.000 1.110 56 M CB -0.626 31.992 32.600 0.029 0.000 1.374 56 M HN 0.581 nan 8.290 nan 0.000 0.411 57 E N -0.442 119.785 120.200 0.045 0.000 2.392 57 E HA 0.476 4.822 4.350 -0.008 0.000 0.279 57 E C -2.933 173.709 176.600 0.070 0.000 0.964 57 E CA -2.257 54.172 56.400 0.048 0.000 0.777 57 E CB 1.583 31.311 29.700 0.046 0.000 1.249 57 E HN -0.154 nan 8.360 nan 0.000 0.449 58 P HA -0.016 nan 4.420 nan 0.000 0.267 58 P C 0.016 177.374 177.300 0.097 0.000 1.201 58 P CA -0.043 63.103 63.100 0.077 0.000 0.775 58 P CB 0.593 32.329 31.700 0.060 0.000 0.854 59 L N 2.353 123.641 121.223 0.109 0.000 2.525 59 L HA -0.033 4.303 4.340 -0.008 0.000 0.278 59 L C 1.595 178.516 176.870 0.085 0.000 1.218 59 L CA 0.494 55.404 54.840 0.115 0.000 0.878 59 L CB -0.135 41.964 42.059 0.068 0.000 1.127 59 L HN 0.339 nan 8.230 nan 0.000 0.492 60 D N 1.387 121.845 120.400 0.096 0.000 2.348 60 D HA 0.015 4.650 4.640 -0.008 0.000 0.211 60 D C 0.317 176.647 176.300 0.050 0.000 0.998 60 D CA 0.544 54.582 54.000 0.064 0.000 0.873 60 D CB 0.475 41.310 40.800 0.059 0.000 0.925 60 D HN 0.715 nan 8.370 nan 0.000 0.524 61 E N -0.690 119.542 120.200 0.054 0.000 2.430 61 E HA 0.355 4.700 4.350 -0.008 0.000 0.279 61 E C -1.064 175.539 176.600 0.005 0.000 1.003 61 E CA -0.954 55.467 56.400 0.035 0.000 0.801 61 E CB 1.223 30.956 29.700 0.055 0.000 1.313 61 E HN -0.327 nan 8.360 nan 0.000 0.459 62 E N 1.705 121.899 120.200 -0.010 0.000 2.290 62 E HA 0.305 4.650 4.350 -0.008 0.000 0.277 62 E C -0.605 175.955 176.600 -0.068 0.000 1.035 62 E CA -0.327 56.048 56.400 -0.041 0.000 0.873 62 E CB 0.548 30.230 29.700 -0.029 0.000 1.029 62 E HN 0.499 nan 8.360 nan 0.000 0.419 63 I N 1.581 122.064 120.570 -0.145 0.000 2.562 63 I HA 0.796 4.961 4.170 -0.008 0.000 0.301 63 I C -0.529 175.471 176.117 -0.194 0.000 1.003 63 I CA -0.625 60.549 61.300 -0.210 0.000 1.127 63 I CB 2.053 39.794 38.000 -0.432 0.000 1.304 63 I HN 0.545 nan 8.210 nan 0.000 0.446 64 S N 2.520 118.127 115.700 -0.154 0.000 2.636 64 S HA 0.878 5.343 4.470 -0.008 0.000 0.268 64 S C 0.071 174.618 174.600 -0.088 0.000 1.159 64 S CA -0.276 57.858 58.200 -0.111 0.000 0.815 64 S CB 0.749 63.911 63.200 -0.064 0.000 1.130 64 S HN 2.195 nan 8.310 nan 0.000 0.471 65 G N 0.777 109.543 108.800 -0.056 0.000 2.566 65 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.280 65 G HA3 -0.186 3.770 3.960 -0.008 0.000 0.280 65 G C -0.532 174.329 174.900 -0.065 0.000 1.225 65 G CA 0.256 45.337 45.100 -0.031 0.000 0.966 65 G HN 1.251 nan 8.290 nan 0.000 0.560 66 I N 0.695 121.218 120.570 -0.078 0.000 2.395 66 I HA 0.509 4.674 4.170 -0.008 0.000 0.289 66 I C 0.443 176.356 176.117 -0.340 0.000 1.023 66 I CA -0.121 61.050 61.300 -0.217 0.000 1.350 66 I CB 1.549 39.383 38.000 -0.275 0.000 1.409 66 I HN 0.442 nan 8.210 nan 0.000 0.507 67 V N 5.882 125.569 119.914 -0.378 0.000 2.709 67 V HA 0.403 4.519 4.120 -0.008 0.000 0.308 67 V C -0.342 175.528 176.094 -0.373 0.000 1.062 67 V CA -0.831 61.286 62.300 -0.306 0.000 0.901 67 V CB 1.891 33.603 31.823 -0.184 0.000 1.003 67 V HN 0.707 nan 8.190 nan 0.000 0.425 68 E N 3.148 123.148 120.200 -0.333 0.000 2.133 68 E HA 0.627 4.972 4.350 -0.008 0.000 0.274 68 E C -1.680 174.971 176.600 0.085 0.000 0.930 68 E CA -0.421 55.851 56.400 -0.214 0.000 0.770 68 E CB 1.961 31.524 29.700 -0.228 0.000 1.104 68 E HN 0.478 nan 8.360 nan 0.000 0.403 69 V N 5.096 125.097 119.914 0.145 0.000 2.459 69 V HA 0.281 4.396 4.120 -0.008 0.000 0.295 69 V C -0.196 175.994 176.094 0.160 0.000 1.029 69 V CA -0.764 61.656 62.300 0.200 0.000 0.874 69 V CB 1.746 33.672 31.823 0.171 0.000 0.985 69 V HN 0.533 nan 8.190 nan 0.000 0.438 70 V N 4.431 124.432 119.914 0.146 0.000 2.481 70 V HA 0.970 5.086 4.120 -0.008 0.000 0.286 70 V C 0.672 176.819 176.094 0.088 0.000 1.042 70 V CA 0.558 62.926 62.300 0.113 0.000 0.928 70 V CB 1.094 32.976 31.823 0.099 0.000 0.986 70 V HN 1.122 nan 8.190 nan 0.000 0.462 71 G N 4.182 113.025 108.800 0.072 0.000 2.427 71 G HA2 0.519 4.474 3.960 -0.008 0.000 0.306 71 G HA3 0.519 4.474 3.960 -0.008 0.000 0.306 71 G C -1.628 173.300 174.900 0.047 0.000 1.280 71 G CA -0.896 44.231 45.100 0.045 0.000 0.837 71 G HN 0.628 nan 8.290 nan 0.000 0.482 72 R N -0.251 120.266 120.500 0.029 0.000 2.562 72 R HA 0.627 4.963 4.340 -0.008 0.000 0.298 72 R C -0.624 175.690 176.300 0.023 0.000 0.961 72 R CA -0.544 55.580 56.100 0.040 0.000 0.881 72 R CB 1.940 32.261 30.300 0.035 0.000 1.159 72 R HN 0.374 nan 8.270 nan 0.000 0.450 73 V N 4.203 124.145 119.914 0.048 0.000 2.521 73 V HA 0.059 4.174 4.120 -0.008 0.000 0.286 73 V C 0.944 177.048 176.094 0.018 0.000 1.034 73 V CA -0.074 62.246 62.300 0.034 0.000 1.045 73 V CB 0.840 32.715 31.823 0.087 0.000 0.974 73 V HN 0.972 nan 8.190 nan 0.000 0.480 74 T N 2.601 117.148 114.554 -0.011 0.000 2.788 74 T HA 0.469 4.814 4.350 -0.008 0.000 0.280 74 T C 1.423 176.118 174.700 -0.008 0.000 0.984 74 T CA -0.053 62.038 62.100 -0.016 0.000 0.972 74 T CB 1.334 70.180 68.868 -0.037 0.000 1.039 74 T HN 0.770 nan 8.240 nan 0.000 0.530 75 A N 0.462 123.276 122.820 -0.009 0.000 2.024 75 A HA -0.066 4.249 4.320 -0.008 0.000 0.220 75 A C 2.101 179.678 177.584 -0.011 0.000 1.164 75 A CA 1.250 53.283 52.037 -0.007 0.000 0.643 75 A CB -0.748 18.247 19.000 -0.009 0.000 0.806 75 A HN 0.849 nan 8.150 nan 0.000 0.451 76 K N -1.110 119.278 120.400 -0.021 0.000 2.437 76 K HA 0.385 4.700 4.320 -0.008 0.000 0.198 76 K C 0.597 177.179 176.600 -0.029 0.000 1.024 76 K CA 0.443 56.714 56.287 -0.026 0.000 1.148 76 K CB -0.105 32.373 32.500 -0.037 0.000 0.860 76 K HN 0.639 nan 8.250 nan 0.000 0.515 77 A N 1.694 124.502 122.820 -0.020 0.000 2.822 77 A HA -0.184 4.131 4.320 -0.008 0.000 0.287 77 A C 0.586 178.136 177.584 -0.058 0.000 1.479 77 A CA 1.314 53.340 52.037 -0.018 0.000 0.779 77 A CB -2.540 16.459 19.000 -0.002 0.000 1.022 77 A HN 0.509 nan 8.150 nan 0.000 0.532 78 T N -2.527 111.979 114.554 -0.080 0.000 2.922 78 T HA 0.825 5.170 4.350 -0.008 0.000 0.281 78 T C 0.018 174.637 174.700 -0.136 0.000 1.005 78 T CA -0.521 61.498 62.100 -0.136 0.000 0.982 78 T CB 1.683 70.465 68.868 -0.142 0.000 1.158 78 T HN 0.706 nan 8.240 nan 0.000 0.566 79 I N 1.287 121.742 120.570 -0.192 0.000 2.418 79 I HA 0.333 4.499 4.170 -0.008 0.000 0.287 79 I C -0.933 175.094 176.117 -0.151 0.000 1.008 79 I CA -1.101 60.107 61.300 -0.153 0.000 1.104 79 I CB 1.850 39.738 38.000 -0.186 0.000 1.264 79 I HN 0.471 nan 8.210 nan 0.000 0.438 80 L N 7.880 129.049 121.223 -0.091 0.000 2.325 80 L HA 0.271 4.606 4.340 -0.008 0.000 0.284 80 L C -0.025 176.817 176.870 -0.046 0.000 1.089 80 L CA 0.126 54.921 54.840 -0.075 0.000 0.836 80 L CB 0.556 42.588 42.059 -0.045 0.000 1.184 80 L HN 0.761 nan 8.230 nan 0.000 0.444 81 C N 4.263 123.531 119.300 -0.053 0.000 2.514 81 C HA 0.425 4.880 4.460 -0.008 0.000 0.392 81 C C 1.541 176.561 174.990 0.051 0.000 1.294 81 C CA 0.028 59.051 59.018 0.008 0.000 1.957 81 C CB 0.226 27.977 27.740 0.019 0.000 2.541 81 C HN 1.017 nan 8.230 nan 0.000 0.569 82 T N 2.706 117.299 114.554 0.065 0.000 3.042 82 T HA 0.197 4.543 4.350 -0.008 0.000 0.245 82 T C 0.447 175.184 174.700 0.062 0.000 1.029 82 T CA 0.946 63.080 62.100 0.056 0.000 1.120 82 T CB -0.035 68.859 68.868 0.044 0.000 0.917 82 T HN 0.947 nan 8.240 nan 0.000 0.467 83 S N 0.617 116.369 115.700 0.086 0.000 2.588 83 S HA 0.711 5.176 4.470 -0.008 0.000 0.269 83 S C -1.853 172.840 174.600 0.154 0.000 1.157 83 S CA -1.180 57.049 58.200 0.048 0.000 0.824 83 S CB 1.857 65.053 63.200 -0.007 0.000 1.126 83 S HN 0.439 nan 8.310 nan 0.000 0.464 84 Y N -1.799 118.549 120.300 0.081 0.000 2.609 84 Y HA 0.867 5.411 4.550 -0.010 0.000 0.336 84 Y C -1.880 174.057 175.900 0.060 0.000 1.129 84 Y CA -1.403 56.749 58.100 0.087 0.000 1.040 84 Y CB 0.910 39.458 38.460 0.146 0.000 1.310 84 Y HN 0.625 nan 8.280 nan 0.000 0.460 85 V N 2.647 122.720 119.914 0.265 0.000 2.760 85 V HA 0.366 4.481 4.120 -0.008 0.000 0.309 85 V C -0.894 175.336 176.094 0.226 0.000 1.077 85 V CA -0.980 61.436 62.300 0.194 0.000 0.910 85 V CB 1.941 33.871 31.823 0.178 0.000 1.008 85 V HN 0.849 nan 8.190 nan 0.000 0.424 86 Q N 3.324 123.243 119.800 0.199 0.000 2.279 86 Q HA 0.455 4.790 4.340 -0.008 0.000 0.256 86 Q C -1.133 175.004 176.000 0.228 0.000 0.937 86 Q CA -0.480 55.396 55.803 0.123 0.000 0.933 86 Q CB 1.220 30.005 28.738 0.079 0.000 1.189 86 Q HN 0.532 nan 8.270 nan 0.000 0.417 87 F N 2.582 122.461 119.950 -0.118 0.000 2.506 87 F HA 0.077 4.605 4.527 0.002 0.000 0.371 87 F C 0.933 176.682 175.800 -0.084 0.000 1.078 87 F CA -0.703 57.200 58.000 -0.162 0.000 1.195 87 F CB 0.248 39.031 39.000 -0.362 0.000 1.099 87 F HN 0.350 nan 8.300 nan 0.000 0.548 88 K N 3.807 124.257 120.400 0.084 0.000 2.436 88 K HA 0.002 4.317 4.320 -0.008 0.000 0.282 88 K C 0.256 176.906 176.600 0.083 0.000 1.044 88 K CA 0.477 56.799 56.287 0.057 0.000 1.028 88 K CB 0.338 32.851 32.500 0.021 0.000 0.919 88 K HN 0.775 nan 8.250 nan 0.000 0.474 89 E N 2.743 122.996 120.200 0.088 0.000 2.676 89 E HA -0.055 4.290 4.350 -0.008 0.000 0.222 89 E C 0.411 177.055 176.600 0.073 0.000 0.968 89 E CA -0.047 56.420 56.400 0.112 0.000 1.090 89 E CB 0.502 30.276 29.700 0.123 0.000 1.066 89 E HN 0.778 nan 8.360 nan 0.000 0.496 90 D N 1.215 121.642 120.400 0.046 0.000 2.106 90 D HA -0.217 4.418 4.640 -0.008 0.000 0.191 90 D C 1.920 178.206 176.300 -0.023 0.000 0.997 90 D CA 1.932 55.940 54.000 0.014 0.000 0.834 90 D CB -0.261 40.544 40.800 0.009 0.000 0.956 90 D HN 0.145 nan 8.370 nan 0.000 0.448 91 S N -0.655 115.028 115.700 -0.028 0.000 2.395 91 S HA -0.083 4.383 4.470 -0.008 0.000 0.225 91 S C 0.839 175.162 174.600 -0.462 0.000 1.027 91 S CA 0.255 58.339 58.200 -0.194 0.000 0.965 91 S CB -0.305 62.843 63.200 -0.088 0.000 0.812 91 S HN 0.359 nan 8.310 nan 0.000 0.482 92 H N 1.626 120.723 119.070 0.045 0.000 2.934 92 H HA 0.417 4.979 4.556 0.011 0.000 0.340 92 H C -3.170 172.210 175.328 0.088 0.000 1.008 92 H CA -1.883 54.197 56.048 0.055 0.000 1.317 92 H CB 1.380 31.172 29.762 0.050 0.000 1.670 92 H HN 0.198 nan 8.280 nan 0.000 0.516 93 P HA -0.045 nan 4.420 nan 0.000 0.264 93 P C -0.213 177.214 177.300 0.212 0.000 1.193 93 P CA 0.048 63.247 63.100 0.164 0.000 0.763 93 P CB 0.281 32.041 31.700 0.102 0.000 0.810 94 F N 3.098 123.108 119.950 0.100 0.000 2.456 94 F HA 0.132 4.648 4.527 -0.018 0.000 0.358 94 F C 0.700 176.554 175.800 0.091 0.000 1.095 94 F CA -0.320 57.747 58.000 0.112 0.000 1.216 94 F CB 0.372 39.469 39.000 0.163 0.000 1.125 94 F HN 0.196 nan 8.300 nan 0.000 0.549 95 D N 6.577 126.639 120.400 -0.564 0.000 2.422 95 D HA 0.033 4.668 4.640 -0.008 0.000 0.227 95 D C 0.839 176.850 176.300 -0.482 0.000 1.190 95 D CA -0.061 53.715 54.000 -0.373 0.000 0.905 95 D CB 0.627 41.271 40.800 -0.260 0.000 1.034 95 D HN 0.670 nan 8.370 nan 0.000 0.507 96 L N 4.161 125.311 121.223 -0.123 0.000 2.156 96 L HA 0.133 4.468 4.340 -0.008 0.000 0.208 96 L C 2.140 179.063 176.870 0.088 0.000 1.095 96 L CA 1.755 56.658 54.840 0.106 0.000 0.770 96 L CB -0.435 41.748 42.059 0.207 0.000 0.914 96 L HN 0.500 nan 8.230 nan 0.000 0.439 97 G N -0.563 108.247 108.800 0.016 0.000 2.418 97 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.217 97 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.217 97 G C 1.550 176.439 174.900 -0.017 0.000 1.158 97 G CA 0.887 45.992 45.100 0.007 0.000 0.771 97 G HN 0.385 nan 8.290 nan 0.000 0.545 98 L N -0.379 120.811 121.223 -0.055 0.000 2.017 98 L HA -0.016 4.320 4.340 -0.008 0.000 0.208 98 L C 2.500 179.342 176.870 -0.047 0.000 1.073 98 L CA 1.834 56.632 54.840 -0.070 0.000 0.745 98 L CB -0.896 41.094 42.059 -0.114 0.000 0.894 98 L HN 0.346 nan 8.230 nan 0.000 0.432 99 Y N 0.523 120.745 120.300 -0.131 0.000 2.114 99 Y HA -0.358 4.180 4.550 -0.020 0.000 0.282 99 Y C 2.578 178.475 175.900 -0.005 0.000 1.165 99 Y CA 2.282 60.375 58.100 -0.011 0.000 1.148 99 Y CB -0.575 37.987 38.460 0.171 0.000 0.972 99 Y HN 0.501 nan 8.280 nan 0.000 0.504 100 N N -0.013 118.651 118.700 -0.059 0.000 2.104 100 N HA -0.208 4.527 4.740 -0.008 0.000 0.190 100 N C 1.672 177.080 175.510 -0.169 0.000 1.024 100 N CA 1.800 54.767 53.050 -0.139 0.000 0.853 100 N CB -0.203 38.269 38.487 -0.024 0.000 1.008 100 N HN 0.363 nan 8.380 nan 0.000 0.424 101 E N 0.227 120.359 120.200 -0.115 0.000 2.085 101 E HA -0.161 4.185 4.350 -0.008 0.000 0.194 101 E C 1.968 178.495 176.600 -0.122 0.000 0.994 101 E CA 1.122 57.469 56.400 -0.089 0.000 0.801 101 E CB -0.676 28.991 29.700 -0.055 0.000 0.743 101 E HN 0.528 nan 8.360 nan 0.000 0.453 102 A N 1.120 123.825 122.820 -0.191 0.000 1.908 102 A HA -0.164 4.152 4.320 -0.008 0.000 0.218 102 A C 2.656 180.068 177.584 -0.286 0.000 1.181 102 A CA 1.626 53.526 52.037 -0.228 0.000 0.627 102 A CB -0.785 18.069 19.000 -0.244 0.000 0.818 102 A HN 0.144 nan 8.150 nan 0.000 0.445 103 V N 0.174 119.844 119.914 -0.406 0.000 2.324 103 V HA -0.331 3.784 4.120 -0.008 0.000 0.250 103 V C 2.477 178.556 176.094 -0.025 0.000 1.060 103 V CA 2.537 64.677 62.300 -0.266 0.000 1.042 103 V CB -0.709 30.915 31.823 -0.332 0.000 0.650 103 V HN 0.587 nan 8.190 nan 0.000 0.450 104 K N -0.355 120.014 120.400 -0.051 0.000 2.057 104 K HA -0.064 4.252 4.320 -0.008 0.000 0.206 104 K C 2.030 178.673 176.600 0.071 0.000 1.050 104 K CA 1.465 57.765 56.287 0.021 0.000 0.935 104 K CB -0.282 32.214 32.500 -0.007 0.000 0.715 104 K HN 0.396 nan 8.250 nan 0.000 0.439 105 I N 1.101 121.705 120.570 0.057 0.000 2.226 105 I HA -0.281 3.885 4.170 -0.008 0.000 0.245 105 I C 2.228 178.440 176.117 0.158 0.000 1.100 105 I CA 1.181 62.584 61.300 0.173 0.000 1.374 105 I CB -0.277 37.788 38.000 0.108 0.000 1.057 105 I HN 0.112 nan 8.210 nan 0.000 0.413 106 I N 0.292 120.829 120.570 -0.054 0.000 2.151 106 I HA -0.372 3.793 4.170 -0.008 0.000 0.243 106 I C 2.407 178.429 176.117 -0.157 0.000 1.080 106 I CA 1.867 63.041 61.300 -0.209 0.000 1.339 106 I CB -0.530 37.179 38.000 -0.486 0.000 1.039 106 I HN 0.302 nan 8.210 nan 0.000 0.409 107 H N -0.459 118.617 119.070 0.011 0.000 2.470 107 H HA -0.080 4.471 4.556 -0.007 0.000 0.289 107 H C 1.639 176.952 175.328 -0.024 0.000 1.033 107 H CA 0.935 57.001 56.048 0.029 0.000 1.331 107 H CB -0.049 29.735 29.762 0.037 0.000 1.414 107 H HN 0.235 nan 8.280 nan 0.000 0.545 108 D N -0.353 120.051 120.400 0.006 0.000 2.234 108 D HA -0.043 4.593 4.640 -0.008 0.000 0.205 108 D C -0.276 175.682 176.300 -0.570 0.000 0.962 108 D CA 0.858 54.681 54.000 -0.294 0.000 0.855 108 D CB 0.187 40.754 40.800 -0.388 0.000 0.951 108 D HN 0.303 nan 8.370 nan 0.000 0.500 109 F N 0.091 120.077 119.950 0.059 0.000 2.597 109 F HA 0.246 4.772 4.527 -0.001 0.000 0.336 109 F C -1.619 174.205 175.800 0.040 0.000 1.432 109 F CA -1.561 56.488 58.000 0.082 0.000 1.120 109 F CB 1.589 40.728 39.000 0.232 0.000 1.253 109 F HN -0.157 nan 8.300 nan 0.000 0.546 110 P HA -0.239 nan 4.420 nan 0.000 0.220 110 P C 1.504 178.805 177.300 0.002 0.000 1.148 110 P CA 1.333 64.466 63.100 0.054 0.000 0.803 110 P CB 0.190 31.897 31.700 0.012 0.000 0.782 111 Q N -0.066 119.649 119.800 -0.141 0.000 2.297 111 Q HA -0.139 4.197 4.340 -0.008 0.000 0.208 111 Q C 1.255 177.040 176.000 -0.359 0.000 0.981 111 Q CA 1.503 57.100 55.803 -0.342 0.000 0.876 111 Q CB -1.232 27.157 28.738 -0.582 0.000 0.921 111 Q HN 0.353 nan 8.270 nan 0.000 0.446 112 F N -1.292 118.742 119.950 0.141 0.000 2.661 112 F HA 0.299 4.824 4.527 -0.003 0.000 0.306 112 F C -0.125 175.772 175.800 0.161 0.000 1.094 112 F CA -0.675 57.393 58.000 0.113 0.000 1.254 112 F CB 0.683 39.734 39.000 0.086 0.000 1.040 112 F HN -0.060 nan 8.300 nan 0.000 0.562 113 Y N 1.629 122.011 120.300 0.136 0.000 2.532 113 Y HA 0.342 4.879 4.550 -0.022 0.000 0.318 113 Y C -2.900 173.014 175.900 0.023 0.000 1.138 113 Y CA -2.620 55.524 58.100 0.073 0.000 1.306 113 Y CB 0.503 38.999 38.460 0.061 0.000 1.106 113 Y HN -0.145 nan 8.280 nan 0.000 0.588 114 P HA 0.159 nan 4.420 nan 0.000 0.275 114 P C -0.900 176.392 177.300 -0.013 0.000 1.228 114 P CA -0.373 62.719 63.100 -0.014 0.000 0.786 114 P CB 1.204 32.880 31.700 -0.041 0.000 0.927 115 L N 2.964 124.211 121.223 0.040 0.000 2.268 115 L HA 0.525 4.860 4.340 -0.008 0.000 0.289 115 L C 0.747 177.641 176.870 0.040 0.000 1.064 115 L CA 0.952 55.828 54.840 0.060 0.000 0.824 115 L CB -0.726 41.397 42.059 0.108 0.000 1.202 115 L HN 0.788 nan 8.230 nan 0.000 0.433 116 G N 3.884 112.697 108.800 0.022 0.000 2.698 116 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.233 116 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.233 116 G C 0.600 175.504 174.900 0.006 0.000 1.352 116 G CA 0.150 45.267 45.100 0.028 0.000 0.879 116 G HN 1.121 nan 8.290 nan 0.000 0.567 117 I N -2.858 117.728 120.570 0.027 0.000 2.235 117 I HA 0.128 4.293 4.170 -0.008 0.000 0.241 117 I C 2.469 178.596 176.117 0.017 0.000 1.085 117 I CA 1.657 62.966 61.300 0.016 0.000 1.378 117 I CB -0.982 37.047 38.000 0.050 0.000 1.076 117 I HN 0.403 nan 8.210 nan 0.000 0.415 118 V N -0.031 119.900 119.914 0.029 0.000 2.407 118 V HA -0.055 4.061 4.120 -0.008 0.000 0.245 118 V C 1.756 177.881 176.094 0.051 0.000 1.041 118 V CA 1.554 63.874 62.300 0.033 0.000 1.040 118 V CB -0.242 31.599 31.823 0.029 0.000 0.671 118 V HN 0.509 nan 8.190 nan 0.000 0.455 119 Q N -2.365 117.477 119.800 0.071 0.000 3.138 119 Q HA 0.494 4.829 4.340 -0.008 0.000 0.205 119 Q C -0.472 175.637 176.000 0.181 0.000 1.131 119 Q CA -0.566 55.295 55.803 0.097 0.000 0.558 119 Q CB 1.781 30.564 28.738 0.075 0.000 4.484 119 Q HN 0.506 nan 8.270 nan 0.000 0.324 120 H N 0.000 119.081 119.070 0.018 0.000 2.539 120 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 120 H CA 0.000 56.056 56.048 0.014 0.000 1.023 120 H CB 0.000 29.768 29.762 0.011 0.000 1.292 120 H HN 0.000 nan 8.280 nan 0.000 0.496