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 3fik_1_K DATA FIRST_RESID 1 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.158 176.117 0.069 0.000 1.063 1 I CA 0.000 61.358 61.300 0.098 0.000 1.566 1 I CB 0.000 38.073 38.000 0.121 0.000 1.214 2 Q N 1.120 120.959 119.800 0.066 0.000 3.234 2 Q HA -0.098 4.242 4.340 0.000 0.000 0.026 2 Q C -0.472 175.543 176.000 0.024 0.000 1.709 2 Q CA 0.669 56.491 55.803 0.032 0.000 0.241 2 Q CB -0.042 28.707 28.738 0.019 0.000 0.585 2 Q HN 0.752 nan 8.270 nan 0.000 0.322 3 E N 1.502 121.709 120.200 0.012 0.000 2.371 3 E HA 0.256 4.606 4.350 0.000 0.000 0.257 3 E C 0.508 177.110 176.600 0.004 0.000 1.134 3 E CA 0.525 56.928 56.400 0.006 0.000 0.919 3 E CB 0.679 30.378 29.700 -0.002 0.000 1.025 3 E HN 0.540 nan 8.360 nan 0.000 0.438 4 Q N -0.250 119.551 119.800 0.002 0.000 1.675 4 Q HA -0.301 4.039 4.340 0.000 0.000 0.365 4 Q C -0.909 175.094 176.000 0.005 0.000 0.856 4 Q CA 1.859 57.664 55.803 0.003 0.000 0.832 4 Q CB -1.320 27.419 28.738 0.002 0.000 3.604 4 Q HN 0.841 nan 8.270 nan 0.000 0.678 5 T N -0.540 114.018 114.554 0.007 0.000 0.541 5 T HA -0.121 4.229 4.350 0.000 0.000 0.774 5 T C -0.710 173.993 174.700 0.006 0.000 0.992 5 T CA 1.055 63.161 62.100 0.009 0.000 4.077 5 T CB -0.320 68.556 68.868 0.014 0.000 2.303 5 T HN 0.488 nan 8.240 nan 0.000 0.398 6 M N 2.184 121.787 119.600 0.006 0.000 2.142 6 M HA 0.533 5.013 4.480 0.000 0.000 0.299 6 M C -0.453 175.849 176.300 0.003 0.000 0.960 6 M CA -0.377 54.925 55.300 0.003 0.000 0.920 6 M CB 1.115 33.717 32.600 0.003 0.000 1.541 6 M HN 0.529 nan 8.290 nan 0.000 0.429 7 L N 2.172 123.395 121.223 0.000 0.000 2.313 7 L HA 0.645 4.985 4.340 0.000 0.000 0.268 7 L C 0.292 177.160 176.870 -0.004 0.000 1.010 7 L CA -0.921 53.917 54.840 -0.002 0.000 0.814 7 L CB 1.588 43.642 42.059 -0.007 0.000 1.304 7 L HN 0.558 nan 8.230 nan 0.000 0.441 8 N N -0.141 118.556 118.700 -0.006 0.000 2.430 8 N HA 0.411 5.151 4.740 0.000 0.000 0.298 8 N C -0.978 174.529 175.510 -0.005 0.000 1.130 8 N CA -0.458 52.590 53.050 -0.004 0.000 0.894 8 N CB 2.406 40.893 38.487 -0.000 0.000 1.209 8 N HN 0.333 nan 8.380 nan 0.000 0.503 9 V N -0.382 119.534 119.914 0.003 0.000 2.455 9 V HA 0.455 4.575 4.120 0.000 0.000 0.273 9 V C 1.253 177.369 176.094 0.036 0.000 1.045 9 V CA -0.497 61.810 62.300 0.011 0.000 0.976 9 V CB 0.384 32.219 31.823 0.020 0.000 0.993 9 V HN 0.748 nan 8.190 nan 0.000 0.475 10 A N 4.024 126.860 122.820 0.026 0.000 1.872 10 A HA 0.023 4.343 4.320 0.000 0.000 0.214 10 A C 1.099 178.768 177.584 0.141 0.000 1.187 10 A CA 1.128 53.203 52.037 0.064 0.000 0.614 10 A CB -0.602 18.394 19.000 -0.006 0.000 0.826 10 A HN 1.061 nan 8.150 nan 0.000 0.442 11 D N 0.148 120.584 120.400 0.059 0.000 2.363 11 D HA 0.075 4.715 4.640 0.000 0.000 0.240 11 D C 0.125 176.507 176.300 0.136 0.000 1.236 11 D CA 0.039 54.071 54.000 0.054 0.000 0.927 11 D CB 0.055 40.846 40.800 -0.015 0.000 1.150 11 D HN 0.327 nan 8.370 nan 0.000 0.458 12 N N -1.043 117.738 118.700 0.135 0.000 2.322 12 N HA -0.000 4.740 4.740 0.000 0.000 0.216 12 N C 0.095 175.651 175.510 0.077 0.000 1.144 12 N CA -0.332 52.817 53.050 0.165 0.000 0.830 12 N CB 0.250 38.857 38.487 0.200 0.000 1.034 12 N HN 0.210 nan 8.380 nan 0.000 0.484 13 S N -1.750 113.976 115.700 0.043 0.000 2.503 13 S HA 0.369 4.839 4.470 0.000 0.000 0.215 13 S C 0.938 175.549 174.600 0.018 0.000 1.003 13 S CA 0.197 58.411 58.200 0.023 0.000 0.910 13 S CB 0.494 63.698 63.200 0.008 0.000 0.790 13 S HN 0.658 nan 8.310 nan 0.000 0.514 14 G N 0.439 109.251 108.800 0.020 0.000 3.100 14 G HA2 0.770 4.730 3.960 0.000 0.000 0.174 14 G HA3 0.770 4.730 3.960 0.000 0.000 0.174 14 G C -1.650 173.256 174.900 0.011 0.000 1.136 14 G CA 0.007 45.114 45.100 0.012 0.000 0.881 14 G HN 0.572 nan 8.290 nan 0.000 0.616 15 A N -1.345 121.478 122.820 0.004 0.000 2.585 15 A HA 0.732 5.052 4.320 0.000 0.000 0.299 15 A C 0.036 177.617 177.584 -0.005 0.000 1.047 15 A CA 0.323 52.358 52.037 -0.002 0.000 0.723 15 A CB 0.457 19.451 19.000 -0.009 0.000 1.275 15 A HN 1.521 nan 8.150 nan 0.000 0.408 16 R N -0.540 119.955 120.500 -0.007 0.000 3.888 16 R HA -0.149 4.191 4.340 0.000 0.000 0.463 16 R C -0.360 175.937 176.300 -0.005 0.000 0.241 16 R CA 0.908 57.004 56.100 -0.007 0.000 1.458 16 R CB -0.542 29.753 30.300 -0.008 0.000 1.053 16 R HN 0.912 nan 8.270 nan 0.000 0.540 17 R N 1.205 121.702 120.500 -0.004 0.000 2.486 17 R HA 0.171 4.511 4.340 0.000 0.000 0.303 17 R C -0.033 176.265 176.300 -0.003 0.000 0.958 17 R CA 0.489 56.587 56.100 -0.003 0.000 1.077 17 R CB 0.020 30.319 30.300 -0.002 0.000 0.921 17 R HN 0.389 nan 8.270 nan 0.000 0.406 18 V N 0.936 120.848 119.914 -0.004 0.000 2.569 18 V HA 0.471 4.591 4.120 0.000 0.000 0.301 18 V C -0.692 175.400 176.094 -0.004 0.000 1.044 18 V CA -1.321 60.976 62.300 -0.005 0.000 0.874 18 V CB 1.716 33.535 31.823 -0.007 0.000 1.002 18 V HN 0.492 nan 8.190 nan 0.000 0.424 19 M N 4.765 124.363 119.600 -0.003 0.000 2.264 19 M HA 0.534 5.014 4.480 0.000 0.000 0.352 19 M C 0.058 176.357 176.300 -0.002 0.000 1.173 19 M CA -0.193 55.106 55.300 -0.002 0.000 1.075 19 M CB 1.122 33.722 32.600 -0.001 0.000 1.621 19 M HN 0.810 nan 8.290 nan 0.000 0.457 20 C N 4.988 124.288 119.300 -0.001 0.000 2.637 20 C HA 0.508 4.968 4.460 0.000 0.000 0.418 20 C C 1.425 176.414 174.990 -0.001 0.000 1.319 20 C CA -0.280 58.738 59.018 0.000 0.000 1.949 20 C CB -1.049 26.693 27.740 0.004 0.000 2.639 20 C HN 0.997 nan 8.230 nan 0.000 0.594 21 I N 0.843 121.411 120.570 -0.002 0.000 4.442 21 I HA 0.497 4.667 4.170 0.000 0.000 0.331 21 I C -0.378 175.735 176.117 -0.006 0.000 1.364 21 I CA -0.111 61.187 61.300 -0.004 0.000 1.207 21 I CB -0.155 37.843 38.000 -0.004 0.000 1.298 21 I HN 0.405 nan 8.210 nan 0.000 0.463 22 K N 2.365 122.762 120.400 -0.005 0.000 2.578 22 K HA 0.321 4.641 4.320 0.000 0.000 0.263 22 K C -1.088 175.511 176.600 -0.002 0.000 0.973 22 K CA -0.393 55.889 56.287 -0.008 0.000 0.909 22 K CB 1.730 34.224 32.500 -0.010 0.000 1.326 22 K HN 0.123 nan 8.250 nan 0.000 0.440 23 V N 3.964 123.876 119.914 -0.004 0.000 2.415 23 V HA 0.452 4.572 4.120 0.000 0.000 0.267 23 V C 0.261 176.356 176.094 0.002 0.000 1.042 23 V CA -0.459 61.846 62.300 0.007 0.000 1.000 23 V CB -0.201 31.632 31.823 0.015 0.000 1.015 23 V HN 0.588 nan 8.190 nan 0.000 0.478 24 L N 4.568 125.798 121.223 0.012 0.000 2.454 24 L HA 0.730 5.070 4.340 0.000 0.000 0.256 24 L C 1.586 178.467 176.870 0.017 0.000 1.136 24 L CA 0.204 55.050 54.840 0.010 0.000 0.804 24 L CB 0.812 42.882 42.059 0.017 0.000 1.181 24 L HN 0.956 nan 8.230 nan 0.000 0.469 25 G N -0.244 108.564 108.800 0.014 0.000 2.179 25 G HA2 -0.028 3.932 3.960 0.000 0.000 0.260 25 G HA3 -0.028 3.932 3.960 0.000 0.000 0.260 25 G C 0.340 175.250 174.900 0.018 0.000 0.977 25 G CA 0.251 45.363 45.100 0.020 0.000 0.641 25 G HN 1.355 nan 8.290 nan 0.000 0.533 26 G N -2.147 106.654 108.800 0.001 0.000 2.491 26 G HA2 0.629 4.589 3.960 0.000 0.000 0.183 26 G HA3 0.629 4.589 3.960 0.000 0.000 0.183 26 G C -0.618 174.238 174.900 -0.074 0.000 1.221 26 G CA 0.601 45.693 45.100 -0.014 0.000 0.996 26 G HN 1.502 nan 8.290 nan 0.000 0.474 27 S N -1.051 114.570 115.700 -0.132 0.000 2.615 27 S HA 0.673 5.143 4.470 0.000 0.000 0.269 27 S C -0.402 174.031 174.600 -0.278 0.000 1.161 27 S CA 0.110 58.110 58.200 -0.333 0.000 0.817 27 S CB 1.248 64.029 63.200 -0.698 0.000 1.131 27 S HN 1.407 nan 8.310 nan 0.000 0.467 28 H N -0.884 118.181 119.070 -0.010 0.000 3.049 28 H HA -0.113 4.443 4.556 -0.000 0.000 0.250 28 H C -0.405 174.894 175.328 -0.049 0.000 1.219 28 H CA 0.753 56.785 56.048 -0.027 0.000 1.117 28 H CB -1.488 28.262 29.762 -0.020 0.000 1.251 28 H HN 0.462 nan 8.280 nan 0.000 0.338 29 R N 1.857 122.368 120.500 0.017 0.000 2.340 29 R HA 0.217 4.557 4.340 0.000 0.000 0.300 29 R C 1.551 177.775 176.300 -0.126 0.000 1.069 29 R CA -0.236 55.843 56.100 -0.035 0.000 0.984 29 R CB 0.881 31.209 30.300 0.047 0.000 1.003 29 R HN 0.382 nan 8.270 nan 0.000 0.459 30 R N 2.346 122.637 120.500 -0.348 0.000 2.356 30 R HA 0.079 4.419 4.340 0.000 0.000 0.234 30 R C -0.536 175.585 176.300 -0.298 0.000 0.929 30 R CA 0.272 56.164 56.100 -0.347 0.000 1.084 30 R CB 0.183 30.239 30.300 -0.408 0.000 1.105 30 R HN 0.549 nan 8.270 nan 0.000 0.515 31 Y N -0.674 119.639 120.300 0.021 0.000 2.409 31 Y HA 0.556 5.106 4.550 0.000 0.000 0.343 31 Y C 0.570 176.478 175.900 0.014 0.000 0.973 31 Y CA -0.998 57.113 58.100 0.019 0.000 1.064 31 Y CB 2.406 40.879 38.460 0.022 0.000 1.207 31 Y HN 0.074 nan 8.280 nan 0.000 0.452 32 A N 1.551 124.485 122.820 0.190 0.000 2.716 32 A HA 0.444 4.764 4.320 0.000 0.000 0.252 32 A C 0.593 178.220 177.584 0.071 0.000 1.144 32 A CA 0.361 52.456 52.037 0.098 0.000 0.995 32 A CB -0.301 18.738 19.000 0.065 0.000 1.252 32 A HN 0.888 nan 8.150 nan 0.000 0.593 33 G N -0.366 108.477 108.800 0.072 0.000 2.773 33 G HA2 0.648 4.608 3.960 0.000 0.000 0.186 33 G HA3 0.648 4.608 3.960 0.000 0.000 0.186 33 G C 0.888 175.797 174.900 0.015 0.000 1.411 33 G CA 1.020 46.143 45.100 0.038 0.000 1.054 33 G HN 1.702 nan 8.290 nan 0.000 0.579 34 V N -2.235 117.681 119.914 0.003 0.000 0.697 34 V HA -0.242 3.879 4.120 0.000 0.000 0.092 34 V C 1.753 177.835 176.094 -0.020 0.000 0.775 34 V CA 1.902 64.197 62.300 -0.010 0.000 3.093 34 V CB -1.500 30.322 31.823 -0.002 0.000 0.195 34 V HN 1.943 nan 8.190 nan 0.000 0.062 35 G N -0.142 108.653 108.800 -0.008 0.000 2.848 35 G HA2 0.140 4.100 3.960 0.000 0.000 0.208 35 G HA3 0.140 4.100 3.960 0.000 0.000 0.208 35 G C 0.286 175.205 174.900 0.031 0.000 1.152 35 G CA 0.835 45.935 45.100 0.001 0.000 0.789 35 G HN 1.314 nan 8.290 nan 0.000 0.531 36 D N 0.059 120.476 120.400 0.029 0.000 2.449 36 D HA 0.137 4.777 4.640 0.000 0.000 0.236 36 D C 0.538 176.858 176.300 0.033 0.000 1.149 36 D CA -0.046 53.979 54.000 0.042 0.000 0.878 36 D CB 0.525 41.346 40.800 0.035 0.000 1.198 36 D HN 0.067 nan 8.370 nan 0.000 0.446 37 I N 4.001 124.605 120.570 0.057 0.000 2.428 37 I HA 0.293 4.463 4.170 0.000 0.000 0.289 37 I C 0.058 176.193 176.117 0.030 0.000 1.019 37 I CA -0.570 60.759 61.300 0.048 0.000 1.351 37 I CB 0.684 38.738 38.000 0.090 0.000 1.412 37 I HN 0.318 nan 8.210 nan 0.000 0.513 38 I N 1.935 122.513 120.570 0.014 0.000 2.692 38 I HA 0.483 4.653 4.170 0.000 0.000 0.293 38 I C -0.758 175.362 176.117 0.004 0.000 1.200 38 I CA -1.263 60.043 61.300 0.011 0.000 1.036 38 I CB 1.848 39.853 38.000 0.008 0.000 1.258 38 I HN 0.328 nan 8.210 nan 0.000 0.421 39 K N 5.250 125.653 120.400 0.006 0.000 2.412 39 K HA 0.444 4.764 4.320 0.000 0.000 0.281 39 K C -0.787 175.812 176.600 -0.001 0.000 1.027 39 K CA 0.114 56.403 56.287 0.003 0.000 0.989 39 K CB 0.368 32.870 32.500 0.003 0.000 0.935 39 K HN 0.539 nan 8.250 nan 0.000 0.475 40 I N 2.479 123.047 120.570 -0.003 0.000 2.846 40 I HA 0.337 4.507 4.170 0.000 0.000 0.307 40 I C -0.336 175.778 176.117 -0.004 0.000 1.053 40 I CA -0.682 60.615 61.300 -0.005 0.000 1.050 40 I CB 2.164 40.158 38.000 -0.010 0.000 1.239 40 I HN 0.513 nan 8.210 nan 0.000 0.439 41 T N 5.011 119.563 114.554 -0.004 0.000 2.930 41 T HA 0.432 4.782 4.350 0.000 0.000 0.313 41 T C 0.009 174.707 174.700 -0.003 0.000 1.019 41 T CA -0.371 61.727 62.100 -0.003 0.000 1.004 41 T CB 0.618 69.485 68.868 -0.002 0.000 0.987 41 T HN 0.151 nan 8.240 nan 0.000 0.456 42 I N 3.441 124.009 120.570 -0.003 0.000 2.741 42 I HA 0.134 4.304 4.170 0.000 0.000 0.288 42 I C 1.086 177.202 176.117 -0.002 0.000 1.192 42 I CA 0.725 62.023 61.300 -0.003 0.000 1.426 42 I CB 0.135 38.134 38.000 -0.003 0.000 1.367 42 I HN 0.743 nan 8.210 nan 0.000 0.563 43 K N 3.368 123.767 120.400 -0.002 0.000 2.608 43 K HA 0.161 4.481 4.320 0.000 0.000 0.209 43 K C -0.340 176.259 176.600 -0.002 0.000 1.369 43 K CA 0.011 56.297 56.287 -0.002 0.000 1.029 43 K CB 1.042 33.541 32.500 -0.002 0.000 1.139 43 K HN 0.563 nan 8.250 nan 0.000 0.623 44 E N 0.249 120.448 120.200 -0.002 0.000 2.293 44 E HA 0.642 4.992 4.350 0.000 0.000 0.270 44 E C -1.240 175.359 176.600 -0.002 0.000 0.879 44 E CA -0.787 55.612 56.400 -0.003 0.000 0.756 44 E CB 2.266 31.963 29.700 -0.004 0.000 1.208 44 E HN 0.199 nan 8.360 nan 0.000 0.428 45 A N 1.538 124.356 122.820 -0.002 0.000 2.601 45 A HA 0.543 4.864 4.320 0.000 0.000 0.291 45 A C -1.360 176.223 177.584 -0.002 0.000 1.075 45 A CA -0.717 51.319 52.037 -0.001 0.000 0.671 45 A CB 0.980 19.980 19.000 0.000 0.000 1.277 45 A HN 0.472 nan 8.150 nan 0.000 0.417 46 I N 1.897 122.467 120.570 -0.000 0.000 2.529 46 I HA 0.455 4.625 4.170 0.000 0.000 0.284 46 I C -1.357 174.760 176.117 -0.000 0.000 1.082 46 I CA -1.778 59.521 61.300 -0.001 0.000 1.406 46 I CB 1.378 39.379 38.000 0.001 0.000 1.405 46 I HN 0.448 nan 8.210 nan 0.000 0.548 47 P HA 0.096 nan 4.420 nan 0.000 0.255 47 P C 0.546 177.846 177.300 0.000 0.000 1.248 47 P CA 0.476 63.575 63.100 -0.001 0.000 0.807 47 P CB 0.344 32.042 31.700 -0.002 0.000 1.150 48 R N -0.159 120.342 120.500 0.001 0.000 2.334 48 R HA 0.258 4.598 4.340 0.000 0.000 0.216 48 R C 1.415 177.718 176.300 0.005 0.000 0.905 48 R CA 0.128 56.230 56.100 0.003 0.000 1.064 48 R CB -0.108 30.194 30.300 0.002 0.000 1.046 48 R HN 0.166 nan 8.270 nan 0.000 0.508 49 G N 1.632 110.435 108.800 0.005 0.000 2.514 49 G HA2 0.011 3.971 3.960 0.000 0.000 0.245 49 G HA3 0.011 3.971 3.960 0.000 0.000 0.245 49 G C 0.849 175.753 174.900 0.006 0.000 1.488 49 G CA -0.055 45.050 45.100 0.007 0.000 1.063 49 G HN 0.078 nan 8.290 nan 0.000 0.557 50 K N -1.434 118.970 120.400 0.006 0.000 2.474 50 K HA 0.144 4.464 4.320 0.000 0.000 0.204 50 K C 0.752 177.354 176.600 0.004 0.000 1.220 50 K CA 0.594 56.884 56.287 0.005 0.000 0.966 50 K CB -0.500 32.003 32.500 0.005 0.000 1.049 50 K HN 0.570 nan 8.250 nan 0.000 0.554 51 V N -0.841 119.075 119.914 0.003 0.000 3.103 51 V HA 0.665 4.785 4.120 0.000 0.000 0.318 51 V C -0.114 175.981 176.094 0.002 0.000 1.114 51 V CA -0.988 61.313 62.300 0.002 0.000 1.020 51 V CB 2.079 33.904 31.823 0.002 0.000 1.085 51 V HN -0.048 nan 8.190 nan 0.000 0.446 52 K N 0.469 120.870 120.400 0.001 0.000 2.673 52 K HA 0.602 4.922 4.320 0.000 0.000 0.299 52 K C -0.897 175.703 176.600 0.000 0.000 0.969 52 K CA -0.592 55.696 56.287 0.001 0.000 1.151 52 K CB 0.331 32.831 32.500 0.000 0.000 3.456 52 K HN 0.727 nan 8.250 nan 0.000 1.144 53 K N -0.464 119.936 120.400 -0.000 0.000 2.378 53 K HA 0.515 4.835 4.320 0.000 0.000 0.252 53 K C 0.063 176.663 176.600 -0.001 0.000 0.931 53 K CA -0.067 56.219 56.287 -0.001 0.000 0.794 53 K CB 1.861 34.361 32.500 -0.001 0.000 1.181 53 K HN 0.735 nan 8.250 nan 0.000 0.425 54 G N 1.764 110.564 108.800 -0.001 0.000 2.218 54 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 54 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 54 G C -0.149 174.751 174.900 -0.001 0.000 0.994 54 G CA -0.373 44.727 45.100 -0.001 0.000 0.637 54 G HN 0.697 nan 8.290 nan 0.000 0.505 55 D N 0.634 121.034 120.400 -0.000 0.000 2.406 55 D HA 0.327 4.968 4.640 0.000 0.000 0.234 55 D C 0.861 177.160 176.300 -0.001 0.000 1.196 55 D CA 1.307 55.307 54.000 -0.000 0.000 0.881 55 D CB 1.653 42.453 40.800 0.000 0.000 1.205 55 D HN 0.937 nan 8.370 nan 0.000 0.453 56 V N -0.795 119.119 119.914 -0.000 0.000 2.540 56 V HA 0.681 4.801 4.120 0.000 0.000 0.302 56 V C -0.261 175.833 176.094 0.000 0.000 1.035 56 V CA -0.782 61.517 62.300 -0.000 0.000 0.873 56 V CB 1.436 33.260 31.823 0.000 0.000 0.992 56 V HN 0.459 nan 8.190 nan 0.000 0.428 57 L N 2.825 124.047 121.223 -0.001 0.000 2.348 57 L HA 0.774 5.114 4.340 0.000 0.000 0.258 57 L C -0.129 176.740 176.870 -0.001 0.000 1.208 57 L CA -1.069 53.770 54.840 -0.002 0.000 1.241 57 L CB 2.059 44.114 42.059 -0.006 0.000 1.742 57 L HN 0.644 nan 8.230 nan 0.000 0.544 58 K N -0.789 119.609 120.400 -0.005 0.000 2.509 58 K HA 0.858 5.178 4.320 0.000 0.000 0.266 58 K C -1.628 174.957 176.600 -0.026 0.000 0.987 58 K CA -0.643 55.642 56.287 -0.005 0.000 0.868 58 K CB 2.538 35.044 32.500 0.011 0.000 1.421 58 K HN 0.596 nan 8.250 nan 0.000 0.444 59 A N 0.227 123.025 122.820 -0.037 0.000 2.602 59 A HA 0.726 5.046 4.320 0.000 0.000 0.290 59 A C -1.589 175.938 177.584 -0.095 0.000 1.114 59 A CA -0.753 51.240 52.037 -0.074 0.000 0.683 59 A CB 1.391 20.352 19.000 -0.065 0.000 1.281 59 A HN 0.459 nan 8.150 nan 0.000 0.416 60 V N -0.850 118.972 119.914 -0.152 0.000 2.540 60 V HA 0.721 4.841 4.120 0.000 0.000 0.302 60 V C -0.157 175.859 176.094 -0.130 0.000 1.035 60 V CA -0.894 61.316 62.300 -0.149 0.000 0.873 60 V CB 0.877 32.566 31.823 -0.223 0.000 0.992 60 V HN 0.886 nan 8.190 nan 0.000 0.428 61 V N 5.170 125.028 119.914 -0.092 0.000 2.529 61 V HA 0.133 4.253 4.120 0.000 0.000 0.292 61 V C 1.373 177.385 176.094 -0.137 0.000 1.028 61 V CA 0.613 62.856 62.300 -0.094 0.000 1.074 61 V CB 0.951 32.738 31.823 -0.060 0.000 0.958 61 V HN 1.109 nan 8.190 nan 0.000 0.481 62 V N 1.540 121.347 119.914 -0.178 0.000 3.528 62 V HA 0.454 4.574 4.120 0.000 0.000 0.294 62 V C 0.707 176.542 176.094 -0.432 0.000 1.404 62 V CA 0.065 62.218 62.300 -0.245 0.000 1.065 62 V CB -0.368 31.329 31.823 -0.211 0.000 0.904 62 V HN 0.836 nan 8.190 nan 0.000 0.435 63 R N 0.499 120.756 120.500 -0.405 0.000 3.039 63 R HA 0.441 4.781 4.340 0.000 0.000 0.264 63 R C -0.800 175.376 176.300 -0.207 0.000 1.708 63 R CA -0.100 55.622 56.100 -0.630 0.000 1.134 63 R CB 1.644 31.737 30.300 -0.345 0.000 1.386 63 R HN 0.322 nan 8.270 nan 0.000 0.477 64 T N 1.087 115.594 114.554 -0.079 0.000 2.874 64 T HA 0.083 4.433 4.350 0.000 0.000 0.281 64 T C 1.208 176.002 174.700 0.157 0.000 0.994 64 T CA -0.500 61.634 62.100 0.058 0.000 1.015 64 T CB 1.628 70.536 68.868 0.068 0.000 1.028 64 T HN 0.276 nan 8.240 nan 0.000 0.523 65 K N 0.850 121.315 120.400 0.107 0.000 2.076 65 K HA 0.111 4.431 4.320 0.000 0.000 0.204 65 K C 1.572 178.233 176.600 0.102 0.000 1.051 65 K CA 1.300 57.649 56.287 0.104 0.000 0.949 65 K CB 0.084 32.626 32.500 0.071 0.000 0.726 65 K HN 0.163 nan 8.250 nan 0.000 0.443 66 K N 0.441 120.896 120.400 0.092 0.000 2.444 66 K HA 0.177 4.497 4.320 0.000 0.000 0.193 66 K C 0.813 177.461 176.600 0.079 0.000 1.024 66 K CA 0.628 56.958 56.287 0.072 0.000 1.077 66 K CB -0.017 32.523 32.500 0.066 0.000 0.833 66 K HN 0.413 nan 8.250 nan 0.000 0.517 67 G N 1.155 110.043 108.800 0.146 0.000 2.566 67 G HA2 -0.339 3.621 3.960 0.000 0.000 0.280 67 G HA3 -0.339 3.621 3.960 0.000 0.000 0.280 67 G C 0.025 175.018 174.900 0.154 0.000 1.225 67 G CA 0.395 45.636 45.100 0.235 0.000 0.966 67 G HN 0.238 nan 8.290 nan 0.000 0.560 68 V N -3.038 116.957 119.914 0.134 0.000 3.158 68 V HA 1.014 5.134 4.120 0.000 0.000 0.311 68 V C -0.045 176.065 176.094 0.026 0.000 1.181 68 V CA -0.096 62.253 62.300 0.081 0.000 1.054 68 V CB 1.993 33.888 31.823 0.120 0.000 1.085 68 V HN 1.561 nan 8.190 nan 0.000 0.446 69 R N 0.762 121.269 120.500 0.011 0.000 2.604 69 R HA 0.602 4.942 4.340 0.000 0.000 0.261 69 R C -1.865 174.432 176.300 -0.005 0.000 1.080 69 R CA -0.698 55.398 56.100 -0.006 0.000 0.917 69 R CB 1.899 32.191 30.300 -0.012 0.000 1.252 69 R HN 0.917 nan 8.270 nan 0.000 0.456 70 R N 4.239 124.735 120.500 -0.007 0.000 2.515 70 R HA 0.402 4.742 4.340 0.000 0.000 0.291 70 R C -2.863 173.433 176.300 -0.007 0.000 1.046 70 R CA -2.066 54.031 56.100 -0.005 0.000 0.914 70 R CB 2.126 32.426 30.300 -0.001 0.000 1.191 70 R HN 0.439 nan 8.270 nan 0.000 0.435 71 P HA 0.089 nan 4.420 nan 0.000 0.261 71 P C -0.578 176.718 177.300 -0.006 0.000 1.203 71 P CA 0.644 63.741 63.100 -0.006 0.000 0.767 71 P CB 0.464 32.161 31.700 -0.005 0.000 0.785 72 D N 2.075 122.471 120.400 -0.007 0.000 3.333 72 D HA 0.029 4.669 4.640 0.000 0.000 0.281 72 D C 0.762 177.056 176.300 -0.009 0.000 1.578 72 D CA -0.003 53.993 54.000 -0.007 0.000 0.857 72 D CB -0.855 39.942 40.800 -0.006 0.000 1.603 72 D HN 0.513 nan 8.370 nan 0.000 0.508 73 G N 0.474 109.268 108.800 -0.010 0.000 2.203 73 G HA2 -0.259 3.701 3.960 0.000 0.000 0.263 73 G HA3 -0.259 3.701 3.960 0.000 0.000 0.263 73 G C -0.021 174.869 174.900 -0.017 0.000 1.012 73 G CA 0.605 45.697 45.100 -0.012 0.000 0.749 73 G HN 0.490 nan 8.290 nan 0.000 0.512 74 S N -0.801 114.888 115.700 -0.019 0.000 2.552 74 S HA 0.661 5.131 4.470 0.000 0.000 0.314 74 S C -0.135 174.447 174.600 -0.030 0.000 1.099 74 S CA -0.555 57.629 58.200 -0.026 0.000 1.070 74 S CB 2.561 65.747 63.200 -0.023 0.000 0.998 74 S HN 0.690 nan 8.310 nan 0.000 0.474 75 V N 4.771 124.659 119.914 -0.043 0.000 2.531 75 V HA 0.495 4.615 4.120 0.000 0.000 0.301 75 V C -0.591 175.450 176.094 -0.089 0.000 1.034 75 V CA -0.579 61.691 62.300 -0.050 0.000 0.865 75 V CB 1.677 33.475 31.823 -0.042 0.000 0.995 75 V HN 0.817 nan 8.190 nan 0.000 0.424 76 I N 5.327 125.827 120.570 -0.117 0.000 2.328 76 I HA 0.509 4.679 4.170 0.000 0.000 0.287 76 I C 0.171 176.098 176.117 -0.316 0.000 1.012 76 I CA -0.266 60.885 61.300 -0.249 0.000 1.195 76 I CB 0.948 38.803 38.000 -0.241 0.000 1.350 76 I HN 0.520 nan 8.210 nan 0.000 0.464 77 R N 6.905 127.196 120.500 -0.349 0.000 2.437 77 R HA 0.519 4.860 4.340 0.000 0.000 0.310 77 R C -1.469 174.607 176.300 -0.372 0.000 0.955 77 R CA -0.553 55.400 56.100 -0.245 0.000 0.851 77 R CB 1.247 31.488 30.300 -0.099 0.000 1.161 77 R HN 0.264 nan 8.270 nan 0.000 0.446 78 F N 1.970 121.922 119.950 0.004 0.000 2.377 78 F HA 0.244 4.771 4.527 0.000 0.000 0.328 78 F C 1.356 177.160 175.800 0.007 0.000 1.094 78 F CA -0.446 57.558 58.000 0.006 0.000 1.093 78 F CB 1.098 40.102 39.000 0.006 0.000 1.214 78 F HN 0.479 nan 8.300 nan 0.000 0.518 79 D N 0.842 121.350 120.400 0.180 0.000 2.379 79 D HA 0.115 4.755 4.640 0.000 0.000 0.208 79 D C 1.066 177.431 176.300 0.108 0.000 1.065 79 D CA 0.244 54.305 54.000 0.103 0.000 0.848 79 D CB 0.485 41.323 40.800 0.063 0.000 0.949 79 D HN 0.665 nan 8.370 nan 0.000 0.509 80 G N 0.535 109.423 108.800 0.146 0.000 2.616 80 G HA2 0.180 4.140 3.960 0.000 0.000 0.268 80 G HA3 0.180 4.140 3.960 0.000 0.000 0.268 80 G C 0.236 175.174 174.900 0.064 0.000 1.213 80 G CA -0.348 44.801 45.100 0.083 0.000 0.926 80 G HN -0.005 nan 8.290 nan 0.000 0.523 81 N N -0.787 117.928 118.700 0.025 0.000 2.377 81 N HA 0.409 5.149 4.740 0.000 0.000 0.259 81 N C 0.170 175.669 175.510 -0.017 0.000 1.332 81 N CA -0.236 52.821 53.050 0.011 0.000 0.877 81 N CB 1.422 39.918 38.487 0.015 0.000 1.299 81 N HN 0.654 nan 8.380 nan 0.000 0.501 82 A N 0.013 122.810 122.820 -0.038 0.000 2.340 82 A HA 0.686 5.006 4.320 0.000 0.000 0.268 82 A C -0.028 177.514 177.584 -0.071 0.000 1.100 82 A CA -0.189 51.822 52.037 -0.043 0.000 0.803 82 A CB 0.422 19.402 19.000 -0.033 0.000 1.043 82 A HN 0.370 nan 8.150 nan 0.000 0.488 83 C N -0.339 118.925 119.300 -0.059 0.000 3.213 83 C HA 0.783 5.243 4.460 0.000 0.000 0.319 83 C C -0.517 174.427 174.990 -0.076 0.000 1.386 83 C CA -0.513 58.460 59.018 -0.076 0.000 1.494 83 C CB 1.620 29.323 27.740 -0.061 0.000 1.905 83 C HN 0.678 nan 8.230 nan 0.000 0.456 84 V N 1.868 121.720 119.914 -0.103 0.000 2.623 84 V HA 0.420 4.540 4.120 0.000 0.000 0.304 84 V C -0.525 175.498 176.094 -0.118 0.000 1.054 84 V CA -0.244 61.989 62.300 -0.112 0.000 0.882 84 V CB 1.547 33.280 31.823 -0.149 0.000 1.002 84 V HN 0.655 nan 8.190 nan 0.000 0.424 85 L N 5.840 127.014 121.223 -0.081 0.000 2.395 85 L HA 0.652 4.992 4.340 0.000 0.000 0.269 85 L C -0.765 176.066 176.870 -0.064 0.000 1.133 85 L CA -0.321 54.482 54.840 -0.061 0.000 0.812 85 L CB 0.908 42.947 42.059 -0.033 0.000 1.125 85 L HN 0.438 nan 8.230 nan 0.000 0.452 86 L N 1.994 123.191 121.223 -0.044 0.000 2.472 86 L HA 0.413 4.753 4.340 0.000 0.000 0.260 86 L C -0.314 176.559 176.870 0.006 0.000 0.963 86 L CA -0.880 53.946 54.840 -0.022 0.000 0.829 86 L CB 1.680 43.728 42.059 -0.018 0.000 1.348 86 L HN 0.497 nan 8.230 nan 0.000 0.408 87 N N 1.383 120.097 118.700 0.023 0.000 2.265 87 N HA -0.045 4.695 4.740 0.000 0.000 0.231 87 N C -0.005 175.525 175.510 0.033 0.000 1.266 87 N CA 0.358 53.425 53.050 0.027 0.000 0.862 87 N CB 0.624 39.130 38.487 0.032 0.000 1.100 87 N HN 0.675 nan 8.380 nan 0.000 0.439 88 N N 0.692 119.407 118.700 0.025 0.000 2.220 88 N HA 0.072 4.812 4.740 0.000 0.000 0.195 88 N C 0.075 175.600 175.510 0.024 0.000 1.123 88 N CA 0.036 53.100 53.050 0.024 0.000 0.874 88 N CB 0.357 38.853 38.487 0.015 0.000 0.995 88 N HN 0.480 nan 8.380 nan 0.000 0.498 89 N N -0.163 118.551 118.700 0.024 0.000 2.273 89 N HA 0.053 4.793 4.740 0.000 0.000 0.192 89 N C 0.626 176.148 175.510 0.021 0.000 1.132 89 N CA 0.435 53.496 53.050 0.018 0.000 0.887 89 N CB 0.853 39.348 38.487 0.014 0.000 1.048 89 N HN 0.140 nan 8.380 nan 0.000 0.490 90 S N -1.236 114.483 115.700 0.033 0.000 2.298 90 S HA 0.096 4.566 4.470 0.000 0.000 0.249 90 S C 0.185 174.824 174.600 0.065 0.000 0.952 90 S CA -0.295 57.926 58.200 0.035 0.000 1.557 90 S CB 1.323 64.539 63.200 0.027 0.000 1.218 90 S HN -0.029 nan 8.310 nan 0.000 0.613 91 E N 1.310 121.568 120.200 0.096 0.000 3.303 91 E HA -0.205 4.145 4.350 0.000 0.000 0.309 91 E C -0.747 175.961 176.600 0.179 0.000 1.470 91 E CA 1.675 58.184 56.400 0.181 0.000 1.869 91 E CB -1.539 28.365 29.700 0.340 0.000 1.914 91 E HN 0.682 nan 8.360 nan 0.000 0.498 92 Q N -1.320 118.675 119.800 0.325 0.000 3.203 92 Q HA -0.099 4.241 4.340 0.000 0.000 0.033 92 Q C -2.528 173.529 176.000 0.095 0.000 1.693 92 Q CA 0.784 56.721 55.803 0.223 0.000 0.254 92 Q CB -1.642 27.163 28.738 0.112 0.000 0.583 92 Q HN 0.316 nan 8.270 nan 0.000 0.322 93 P HA 0.043 nan 4.420 nan 0.000 0.261 93 P C 0.757 178.047 177.300 -0.017 0.000 1.173 93 P CA 0.459 63.539 63.100 -0.033 0.000 0.760 93 P CB 0.309 31.976 31.700 -0.055 0.000 0.783 94 I N 1.614 122.166 120.570 -0.030 0.000 3.035 94 I HA 0.053 4.223 4.170 0.000 0.000 0.271 94 I C 1.639 177.743 176.117 -0.021 0.000 1.190 94 I CA 0.319 61.609 61.300 -0.017 0.000 1.472 94 I CB -0.533 37.460 38.000 -0.013 0.000 1.116 94 I HN 0.405 nan 8.210 nan 0.000 0.443 95 G N 0.988 109.767 108.800 -0.035 0.000 2.720 95 G HA2 0.127 4.087 3.960 0.000 0.000 0.237 95 G HA3 0.127 4.087 3.960 0.000 0.000 0.237 95 G C 0.898 175.769 174.900 -0.048 0.000 1.239 95 G CA 0.667 45.742 45.100 -0.042 0.000 0.847 95 G HN 0.359 nan 8.290 nan 0.000 0.593 96 T N -2.619 111.899 114.554 -0.059 0.000 2.980 96 T HA 0.304 4.655 4.350 0.000 0.000 0.252 96 T C 0.818 175.446 174.700 -0.121 0.000 0.962 96 T CA -0.262 61.797 62.100 -0.068 0.000 0.932 96 T CB 0.541 69.383 68.868 -0.043 0.000 1.188 96 T HN 0.362 nan 8.240 nan 0.000 0.500 97 R N 1.326 121.722 120.500 -0.174 0.000 2.599 97 R HA 0.692 5.032 4.340 0.000 0.000 0.295 97 R C -1.207 174.762 176.300 -0.551 0.000 0.963 97 R CA -0.736 55.139 56.100 -0.375 0.000 0.883 97 R CB 1.957 32.008 30.300 -0.415 0.000 1.171 97 R HN 0.328 nan 8.270 nan 0.000 0.450 98 I N 2.987 123.124 120.570 -0.721 0.000 2.619 98 I HA 0.461 4.631 4.170 0.000 0.000 0.292 98 I C -0.729 175.039 176.117 -0.583 0.000 1.100 98 I CA -0.729 60.304 61.300 -0.444 0.000 1.043 98 I CB 1.761 39.626 38.000 -0.225 0.000 1.239 98 I HN 0.419 nan 8.210 nan 0.000 0.420 99 F N 2.154 122.086 119.950 -0.031 0.000 2.532 99 F HA 0.773 5.300 4.527 0.000 0.000 0.321 99 F C 0.836 176.620 175.800 -0.026 0.000 1.089 99 F CA -0.306 57.681 58.000 -0.021 0.000 0.926 99 F CB 2.183 41.173 39.000 -0.016 0.000 1.168 99 F HN 0.775 nan 8.300 nan 0.000 0.459 100 G N 2.691 111.589 108.800 0.164 0.000 2.756 100 G HA2 -0.052 3.908 3.960 0.000 0.000 0.678 100 G HA3 -0.052 3.908 3.960 0.000 0.000 0.678 100 G C -3.320 171.605 174.900 0.041 0.000 1.349 100 G CA -1.354 43.804 45.100 0.097 0.000 0.847 100 G HN 0.476 nan 8.290 nan 0.000 0.548 101 P HA 0.580 nan 4.420 nan 0.000 0.284 101 P C 0.291 177.547 177.300 -0.073 0.000 1.258 101 P CA -0.169 62.968 63.100 0.062 0.000 0.824 101 P CB 1.637 33.465 31.700 0.215 0.000 1.038 102 V N -0.863 119.012 119.914 -0.066 0.000 3.193 102 V HA 0.719 4.839 4.120 0.000 0.000 0.320 102 V C 0.445 176.449 176.094 -0.150 0.000 1.112 102 V CA -0.758 61.440 62.300 -0.171 0.000 1.026 102 V CB 0.717 32.488 31.823 -0.086 0.000 1.128 102 V HN 0.684 nan 8.190 nan 0.000 0.452 103 T N -0.511 113.937 114.554 -0.178 0.000 2.899 103 T HA 0.477 4.827 4.350 0.000 0.000 0.284 103 T C 0.512 175.231 174.700 0.033 0.000 1.004 103 T CA -0.566 61.507 62.100 -0.045 0.000 1.043 103 T CB 0.955 69.776 68.868 -0.079 0.000 1.013 103 T HN 0.923 nan 8.240 nan 0.000 0.518 104 R N -0.121 120.428 120.500 0.080 0.000 2.568 104 R HA 0.347 4.687 4.340 0.000 0.000 0.288 104 R C 0.648 176.975 176.300 0.044 0.000 1.077 104 R CA -0.270 55.867 56.100 0.061 0.000 1.102 104 R CB -0.132 30.208 30.300 0.066 0.000 1.278 104 R HN 0.579 nan 8.270 nan 0.000 0.560 105 E N 0.616 120.837 120.200 0.035 0.000 2.498 105 E HA 0.206 4.556 4.350 0.000 0.000 0.203 105 E C 0.710 177.336 176.600 0.043 0.000 1.013 105 E CA 0.223 56.642 56.400 0.032 0.000 0.927 105 E CB 0.433 30.147 29.700 0.023 0.000 1.012 105 E HN 0.448 nan 8.360 nan 0.000 0.482 106 L N -0.789 120.458 121.223 0.039 0.000 3.174 106 L HA 0.335 4.675 4.340 0.000 0.000 0.283 106 L C 1.306 178.206 176.870 0.049 0.000 1.187 106 L CA -0.036 54.840 54.840 0.060 0.000 1.018 106 L CB 0.488 42.562 42.059 0.024 0.000 1.433 106 L HN -0.104 nan 8.230 nan 0.000 0.593 107 R N -0.772 119.749 120.500 0.035 0.000 2.317 107 R HA 0.180 4.520 4.340 0.000 0.000 0.208 107 R C 1.589 177.907 176.300 0.031 0.000 0.914 107 R CA 0.112 56.231 56.100 0.032 0.000 1.060 107 R CB 0.215 30.534 30.300 0.030 0.000 1.015 107 R HN 0.064 nan 8.270 nan 0.000 0.498 108 S N 0.834 116.555 115.700 0.034 0.000 2.527 108 S HA -0.014 4.456 4.470 0.000 0.000 0.222 108 S C 0.041 174.657 174.600 0.027 0.000 0.985 108 S CA 0.299 58.516 58.200 0.028 0.000 0.921 108 S CB 0.217 63.435 63.200 0.029 0.000 0.772 108 S HN 0.256 nan 8.310 nan 0.000 0.529 109 E N 0.111 120.335 120.200 0.040 0.000 2.529 109 E HA -0.123 4.227 4.350 0.000 0.000 0.283 109 E C 0.449 177.066 176.600 0.029 0.000 1.022 109 E CA 0.178 56.601 56.400 0.038 0.000 0.834 109 E CB -1.410 28.302 29.700 0.019 0.000 1.371 109 E HN 0.329 nan 8.360 nan 0.000 0.399 110 K N -0.749 119.685 120.400 0.057 0.000 2.026 110 K HA 0.017 4.337 4.320 0.000 0.000 0.208 110 K C 1.069 177.651 176.600 -0.029 0.000 1.048 110 K CA 1.203 57.509 56.287 0.031 0.000 0.929 110 K CB -0.004 32.582 32.500 0.143 0.000 0.713 110 K HN 0.136 nan 8.250 nan 0.000 0.439 111 F N -0.095 119.846 119.950 -0.014 0.000 2.467 111 F HA 0.199 4.726 4.527 0.000 0.000 0.336 111 F C 0.841 176.631 175.800 -0.016 0.000 1.123 111 F CA -0.808 57.182 58.000 -0.016 0.000 0.964 111 F CB 1.562 40.550 39.000 -0.020 0.000 1.136 111 F HN -0.261 nan 8.300 nan 0.000 0.447 112 M N 2.563 122.248 119.600 0.141 0.000 2.404 112 M HA 0.199 4.679 4.480 0.000 0.000 0.271 112 M C 0.680 177.026 176.300 0.077 0.000 1.128 112 M CA 0.343 55.686 55.300 0.072 0.000 0.982 112 M CB -0.018 32.595 32.600 0.022 0.000 1.445 112 M HN 0.320 nan 8.290 nan 0.000 0.495 113 K N -0.522 119.955 120.400 0.129 0.000 2.436 113 K HA 0.353 4.673 4.320 0.000 0.000 0.198 113 K C 1.323 177.954 176.600 0.051 0.000 1.174 113 K CA 0.322 56.663 56.287 0.090 0.000 0.951 113 K CB 0.480 33.057 32.500 0.129 0.000 1.040 113 K HN 0.158 nan 8.250 nan 0.000 0.536 114 I N 2.032 122.639 120.570 0.061 0.000 3.578 114 I HA -0.002 4.168 4.170 0.000 0.000 0.295 114 I C 0.939 177.039 176.117 -0.027 0.000 1.280 114 I CA 0.428 61.716 61.300 -0.020 0.000 1.347 114 I CB 0.353 38.302 38.000 -0.086 0.000 1.051 114 I HN 0.134 nan 8.210 nan 0.000 0.460 115 I N -3.043 117.526 120.570 -0.001 0.000 3.783 115 I HA 0.167 4.337 4.170 0.000 0.000 0.310 115 I C 1.305 177.413 176.117 -0.015 0.000 1.274 115 I CA 0.574 61.868 61.300 -0.009 0.000 1.294 115 I CB -0.702 37.302 38.000 0.007 0.000 1.051 115 I HN -0.009 nan 8.210 nan 0.000 0.435 116 S N 1.023 116.715 115.700 -0.013 0.000 2.577 116 S HA 0.424 4.894 4.470 0.000 0.000 0.219 116 S C 1.392 175.972 174.600 -0.033 0.000 0.962 116 S CA -0.069 58.121 58.200 -0.016 0.000 0.921 116 S CB 0.180 63.376 63.200 -0.007 0.000 0.789 116 S HN 0.420 nan 8.310 nan 0.000 0.497 117 L N 0.364 121.556 121.223 -0.051 0.000 3.086 117 L HA 0.496 4.836 4.340 0.000 0.000 0.274 117 L C 0.341 177.145 176.870 -0.111 0.000 1.184 117 L CA -0.126 54.666 54.840 -0.080 0.000 1.002 117 L CB 0.574 42.583 42.059 -0.083 0.000 1.383 117 L HN 0.169 nan 8.230 nan 0.000 0.582 118 A N 0.967 123.735 122.820 -0.086 0.000 2.371 118 A HA 0.855 5.175 4.320 0.000 0.000 0.311 118 A C -2.647 174.898 177.584 -0.065 0.000 1.068 118 A CA -1.076 50.903 52.037 -0.097 0.000 0.744 118 A CB 1.240 20.188 19.000 -0.087 0.000 1.239 118 A HN -0.156 nan 8.150 nan 0.000 0.435 119 P HA 0.706 nan 4.420 nan 0.000 0.286 119 P C -0.834 176.465 177.300 -0.001 0.000 1.292 119 P CA -0.214 62.871 63.100 -0.025 0.000 0.842 119 P CB 0.883 32.569 31.700 -0.022 0.000 1.207 120 E N -2.464 117.746 120.200 0.018 0.000 8.471 120 E HA -0.056 4.294 4.350 0.000 0.000 0.493 120 E C -0.893 175.741 176.600 0.057 0.000 1.181 120 E CA -0.209 56.215 56.400 0.042 0.000 2.199 120 E CB -1.117 28.618 29.700 0.058 0.000 0.985 120 E HN 0.137 nan 8.360 nan 0.000 0.262 121 V N 0.000 119.960 119.914 0.077 0.000 2.409 121 V HA 0.000 4.120 4.120 0.000 0.000 0.244 121 V CA 0.000 62.354 62.300 0.090 0.000 1.235 121 V CB 0.000 31.856 31.823 0.055 0.000 1.184 121 V HN 0.000 nan 8.190 nan 0.000 0.556