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 1dqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISETIRSGD WKGEKHVPVI EYEREGELVK VKVQVGKEIP HPNTTEHHIR DATA SEQUENCE YIELYFLPEG ENFVYQVGRV EFTAHGESVN GPNTSDVYTE PIAYFVLKTK DATA SEQUENCE KKGKLYALSY CNIHGLWENE VTLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 I N 1.688 122.238 120.570 -0.033 0.000 2.454 2 I HA -0.227 3.934 4.170 -0.015 0.000 0.254 2 I C 2.207 178.300 176.117 -0.038 0.000 1.156 2 I CA 2.307 63.588 61.300 -0.032 0.000 1.433 2 I CB 0.312 38.292 38.000 -0.033 0.000 1.082 2 I HN 0.954 nan 8.210 nan 0.000 0.432 3 S N 0.714 116.387 115.700 -0.045 0.000 2.440 3 S HA -0.271 4.190 4.470 -0.015 0.000 0.238 3 S C 1.749 176.318 174.600 -0.051 0.000 1.010 3 S CA 1.315 59.485 58.200 -0.050 0.000 0.972 3 S CB -0.729 62.443 63.200 -0.048 0.000 0.774 3 S HN 0.789 nan 8.310 nan 0.000 0.501 4 E N 1.451 121.624 120.200 -0.043 0.000 2.478 4 E HA -0.105 4.236 4.350 -0.015 0.000 0.198 4 E C 1.374 177.940 176.600 -0.056 0.000 1.046 4 E CA 1.277 57.651 56.400 -0.044 0.000 0.870 4 E CB -0.591 29.090 29.700 -0.032 0.000 0.818 4 E HN 0.793 nan 8.360 nan 0.000 0.527 5 T N -1.548 112.970 114.554 -0.060 0.000 3.044 5 T HA 0.310 4.651 4.350 -0.015 0.000 0.260 5 T C 0.645 175.269 174.700 -0.127 0.000 1.019 5 T CA -0.491 61.567 62.100 -0.071 0.000 0.921 5 T CB -0.172 68.678 68.868 -0.030 0.000 1.053 5 T HN 0.063 nan 8.240 nan 0.000 0.533 6 I N 2.230 122.721 120.570 -0.133 0.000 2.321 6 I HA 0.467 4.628 4.170 -0.015 0.000 0.291 6 I C 0.169 176.133 176.117 -0.256 0.000 0.998 6 I CA -1.024 60.167 61.300 -0.183 0.000 1.227 6 I CB 1.420 39.370 38.000 -0.083 0.000 1.368 6 I HN -0.071 nan 8.210 nan 0.000 0.466 7 R N 3.220 123.415 120.500 -0.509 0.000 2.486 7 R HA 0.382 4.713 4.340 -0.015 0.000 0.286 7 R C 0.648 176.844 176.300 -0.173 0.000 0.999 7 R CA -0.293 55.498 56.100 -0.515 0.000 0.993 7 R CB 1.530 31.113 30.300 -1.196 0.000 1.084 7 R HN 0.768 nan 8.270 nan 0.000 0.487 8 S N -0.655 115.056 115.700 0.018 0.000 2.666 8 S HA 0.211 4.672 4.470 -0.015 0.000 0.239 8 S C 0.428 175.161 174.600 0.221 0.000 1.031 8 S CA -0.376 57.917 58.200 0.156 0.000 1.015 8 S CB 1.125 64.384 63.200 0.098 0.000 0.981 8 S HN 0.655 nan 8.310 nan 0.000 0.547 9 G N 0.843 109.797 108.800 0.256 0.000 2.609 9 G HA2 0.548 4.499 3.960 -0.015 0.000 0.308 9 G HA3 0.548 4.499 3.960 -0.015 0.000 0.308 9 G C -1.420 173.717 174.900 0.394 0.000 1.369 9 G CA -0.445 44.809 45.100 0.257 0.000 0.958 9 G HN 0.053 nan 8.290 nan 0.000 0.499 10 D N 0.784 121.329 120.400 0.242 0.000 2.368 10 D HA 0.315 4.946 4.640 -0.015 0.000 0.240 10 D C 0.015 176.420 176.300 0.175 0.000 1.169 10 D CA 0.352 54.397 54.000 0.076 0.000 0.906 10 D CB 1.115 41.840 40.800 -0.126 0.000 1.187 10 D HN 0.476 nan 8.370 nan 0.000 0.435 11 W N 0.193 121.584 121.300 0.151 0.000 2.570 11 W HA 0.450 5.101 4.660 -0.014 0.000 0.337 11 W C -0.168 176.377 176.519 0.043 0.000 1.067 11 W CA -1.190 56.214 57.345 0.100 0.000 1.229 11 W CB 0.236 29.760 29.460 0.107 0.000 1.355 11 W HN -0.040 nan 8.180 nan 0.000 0.555 12 K N 2.163 122.752 120.400 0.314 0.000 2.447 12 K HA 0.346 4.657 4.320 -0.015 0.000 0.281 12 K C 0.873 177.630 176.600 0.262 0.000 1.031 12 K CA 1.362 57.760 56.287 0.184 0.000 1.019 12 K CB 0.327 32.904 32.500 0.130 0.000 0.918 12 K HN 1.057 nan 8.250 nan 0.000 0.476 13 G N 2.519 111.385 108.800 0.110 0.000 2.545 13 G HA2 -0.198 3.753 3.960 -0.015 0.000 0.195 13 G HA3 -0.198 3.753 3.960 -0.015 0.000 0.195 13 G C -0.172 174.730 174.900 0.004 0.000 1.009 13 G CA -0.205 44.965 45.100 0.118 0.000 0.703 13 G HN 0.574 nan 8.290 nan 0.000 0.479 14 E N 0.596 120.677 120.200 -0.198 0.000 2.311 14 E HA 0.496 4.837 4.350 -0.015 0.000 0.281 14 E C -0.899 175.290 176.600 -0.685 0.000 0.905 14 E CA -0.828 55.315 56.400 -0.428 0.000 0.778 14 E CB 0.964 30.429 29.700 -0.392 0.000 1.240 14 E HN 0.026 nan 8.360 nan 0.000 0.410 15 K N 3.097 123.163 120.400 -0.557 0.000 2.276 15 K HA 0.242 4.553 4.320 -0.015 0.000 0.285 15 K C -0.256 175.903 176.600 -0.736 0.000 1.062 15 K CA -0.185 55.786 56.287 -0.528 0.000 0.918 15 K CB 1.064 33.379 32.500 -0.308 0.000 1.055 15 K HN 0.667 nan 8.250 nan 0.000 0.477 16 H N -0.433 118.171 119.070 -0.777 0.000 2.735 16 H HA 0.098 4.645 4.556 -0.015 0.000 0.250 16 H C 0.075 174.968 175.328 -0.725 0.000 0.948 16 H CA -0.137 55.245 56.048 -1.110 0.000 1.137 16 H CB 0.831 29.048 29.762 -2.575 0.000 1.440 16 H HN 0.171 nan 8.280 nan 0.000 0.444 17 V N 5.682 125.395 119.914 -0.335 0.000 2.509 17 V HA -0.001 4.110 4.120 -0.015 0.000 0.297 17 V C -2.059 174.035 176.094 0.000 0.000 1.014 17 V CA -0.895 61.405 62.300 -0.000 0.000 1.127 17 V CB 0.318 32.181 31.823 0.067 0.000 0.925 17 V HN 0.174 nan 8.190 nan 0.000 0.480 18 P HA 0.162 nan 4.420 nan 0.000 0.276 18 P C -0.485 176.871 177.300 0.094 0.000 1.264 18 P CA -0.025 63.132 63.100 0.094 0.000 0.769 18 P CB 0.885 32.686 31.700 0.169 0.000 0.840 19 V N 6.310 126.262 119.914 0.062 0.000 2.488 19 V HA 0.191 4.302 4.120 -0.015 0.000 0.277 19 V C 0.869 177.014 176.094 0.085 0.000 1.046 19 V CA -0.238 62.098 62.300 0.059 0.000 0.986 19 V CB 0.434 32.273 31.823 0.026 0.000 0.989 19 V HN 0.383 nan 8.190 nan 0.000 0.475 20 I N 5.244 125.868 120.570 0.089 0.000 2.377 20 I HA 0.537 4.698 4.170 -0.015 0.000 0.293 20 I C 0.036 176.207 176.117 0.091 0.000 0.987 20 I CA -0.255 61.110 61.300 0.108 0.000 1.185 20 I CB 1.297 39.368 38.000 0.118 0.000 1.341 20 I HN 0.624 nan 8.210 nan 0.000 0.455 21 E N 5.640 125.896 120.200 0.094 0.000 2.340 21 E HA 0.567 4.908 4.350 -0.015 0.000 0.273 21 E C -1.710 174.943 176.600 0.089 0.000 0.891 21 E CA -0.830 55.589 56.400 0.031 0.000 0.757 21 E CB 2.895 32.597 29.700 0.004 0.000 1.231 21 E HN 0.530 nan 8.360 nan 0.000 0.439 22 Y N -1.003 119.284 120.300 -0.023 0.000 2.625 22 Y HA 0.693 5.234 4.550 -0.016 0.000 0.338 22 Y C -1.355 174.528 175.900 -0.028 0.000 1.123 22 Y CA -1.183 56.888 58.100 -0.048 0.000 1.046 22 Y CB 1.719 40.133 38.460 -0.076 0.000 1.299 22 Y HN 0.477 nan 8.280 nan 0.000 0.464 23 E N 1.581 121.904 120.200 0.205 0.000 2.274 23 E HA 0.410 4.751 4.350 -0.015 0.000 0.269 23 E C -1.688 175.017 176.600 0.175 0.000 0.891 23 E CA -0.970 55.506 56.400 0.128 0.000 0.784 23 E CB 1.588 31.334 29.700 0.075 0.000 1.225 23 E HN 0.737 nan 8.360 nan 0.000 0.412 24 R N 3.232 123.835 120.500 0.172 0.000 2.202 24 R HA 0.246 4.577 4.340 -0.015 0.000 0.334 24 R C -0.931 175.408 176.300 0.065 0.000 1.036 24 R CA -0.116 56.048 56.100 0.107 0.000 0.878 24 R CB 0.785 31.152 30.300 0.111 0.000 1.067 24 R HN 0.460 nan 8.270 nan 0.000 0.457 25 E N 3.326 123.556 120.200 0.049 0.000 2.255 25 E HA 0.293 4.634 4.350 -0.015 0.000 0.245 25 E C 0.199 176.817 176.600 0.029 0.000 0.909 25 E CA 0.224 56.648 56.400 0.040 0.000 0.747 25 E CB 1.550 31.278 29.700 0.047 0.000 1.215 25 E HN 0.936 nan 8.360 nan 0.000 0.424 26 G N 3.394 112.209 108.800 0.024 0.000 2.565 26 G HA2 -0.446 3.505 3.960 -0.015 0.000 0.295 26 G HA3 -0.446 3.505 3.960 -0.015 0.000 0.295 26 G C 0.840 175.747 174.900 0.013 0.000 1.165 26 G CA 0.549 45.660 45.100 0.018 0.000 0.977 26 G HN 0.644 nan 8.290 nan 0.000 0.546 27 E N 0.463 120.669 120.200 0.010 0.000 2.479 27 E HA 0.373 4.713 4.350 -0.015 0.000 0.193 27 E C 0.917 177.513 176.600 -0.005 0.000 1.049 27 E CA -0.113 56.288 56.400 0.003 0.000 0.870 27 E CB 0.048 29.752 29.700 0.006 0.000 0.944 27 E HN 0.507 nan 8.360 nan 0.000 0.492 28 L N 1.710 122.934 121.223 0.002 0.000 2.309 28 L HA 0.411 4.741 4.340 -0.015 0.000 0.282 28 L C -0.658 176.205 176.870 -0.010 0.000 1.036 28 L CA -1.159 53.681 54.840 -0.000 0.000 0.806 28 L CB 2.132 44.205 42.059 0.024 0.000 1.220 28 L HN -0.052 nan 8.230 nan 0.000 0.429 29 V N 3.322 123.210 119.914 -0.044 0.000 2.349 29 V HA 0.260 4.371 4.120 -0.015 0.000 0.284 29 V C -0.187 175.870 176.094 -0.062 0.000 1.014 29 V CA -0.792 61.465 62.300 -0.071 0.000 0.826 29 V CB 1.476 33.176 31.823 -0.205 0.000 1.009 29 V HN 0.632 nan 8.190 nan 0.000 0.431 30 K N 3.813 124.200 120.400 -0.021 0.000 2.262 30 K HA 0.600 4.911 4.320 -0.015 0.000 0.282 30 K C -0.765 175.708 176.600 -0.211 0.000 1.066 30 K CA -0.228 55.981 56.287 -0.129 0.000 0.901 30 K CB 1.560 34.089 32.500 0.049 0.000 1.089 30 K HN 0.486 nan 8.250 nan 0.000 0.476 31 V N 3.735 123.443 119.914 -0.343 0.000 2.417 31 V HA 0.326 4.436 4.120 -0.015 0.000 0.291 31 V C -0.291 175.672 176.094 -0.218 0.000 1.024 31 V CA -0.876 61.334 62.300 -0.151 0.000 0.861 31 V CB 1.422 33.233 31.823 -0.019 0.000 0.985 31 V HN 0.623 nan 8.190 nan 0.000 0.436 32 K N 3.807 124.184 120.400 -0.039 0.000 2.274 32 K HA 0.769 5.080 4.320 -0.015 0.000 0.262 32 K C -1.646 175.056 176.600 0.170 0.000 0.961 32 K CA -0.436 55.910 56.287 0.099 0.000 0.833 32 K CB 1.914 34.520 32.500 0.176 0.000 1.102 32 K HN 0.520 nan 8.250 nan 0.000 0.436 33 V N 4.728 124.787 119.914 0.242 0.000 2.588 33 V HA 0.411 4.521 4.120 -0.015 0.000 0.304 33 V C -0.893 175.320 176.094 0.198 0.000 1.042 33 V CA -0.726 61.717 62.300 0.239 0.000 0.877 33 V CB 1.521 33.552 31.823 0.347 0.000 0.996 33 V HN 0.933 nan 8.190 nan 0.000 0.425 34 Q N 3.081 122.955 119.800 0.123 0.000 2.435 34 Q HA 0.786 5.117 4.340 -0.015 0.000 0.282 34 Q C -2.362 173.639 176.000 0.002 0.000 1.020 34 Q CA -0.801 55.035 55.803 0.054 0.000 0.820 34 Q CB 2.638 31.386 28.738 0.017 0.000 1.436 34 Q HN 0.395 nan 8.270 nan 0.000 0.395 35 V N 1.609 121.485 119.914 -0.063 0.000 2.417 35 V HA 0.649 4.760 4.120 -0.015 0.000 0.291 35 V C 0.782 176.789 176.094 -0.146 0.000 1.024 35 V CA 0.521 62.747 62.300 -0.125 0.000 0.861 35 V CB 0.968 32.679 31.823 -0.187 0.000 0.985 35 V HN 1.135 nan 8.190 nan 0.000 0.436 36 G N 4.048 112.760 108.800 -0.147 0.000 2.248 36 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.252 36 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.252 36 G C 0.744 175.583 174.900 -0.101 0.000 1.085 36 G CA 0.549 45.569 45.100 -0.133 0.000 0.845 36 G HN 0.810 nan 8.290 nan 0.000 0.494 37 K N -0.342 120.010 120.400 -0.081 0.000 2.001 37 K HA -0.202 4.109 4.320 -0.015 0.000 0.223 37 K C 2.119 178.684 176.600 -0.059 0.000 1.055 37 K CA 2.372 58.624 56.287 -0.059 0.000 0.965 37 K CB -0.151 32.324 32.500 -0.042 0.000 0.730 37 K HN 0.556 nan 8.250 nan 0.000 0.449 38 E N -0.889 119.274 120.200 -0.061 0.000 2.075 38 E HA -0.003 4.338 4.350 -0.015 0.000 0.190 38 E C -0.260 176.300 176.600 -0.067 0.000 0.969 38 E CA 0.248 56.615 56.400 -0.056 0.000 0.815 38 E CB 0.431 30.102 29.700 -0.048 0.000 0.776 38 E HN 0.159 nan 8.360 nan 0.000 0.457 39 I N 4.132 124.654 120.570 -0.081 0.000 2.347 39 I HA 0.263 4.424 4.170 -0.015 0.000 0.283 39 I C -2.331 173.717 176.117 -0.116 0.000 1.058 39 I CA -2.853 58.391 61.300 -0.093 0.000 1.202 39 I CB 0.367 38.309 38.000 -0.096 0.000 1.386 39 I HN -0.016 nan 8.210 nan 0.000 0.475 40 P HA -0.034 nan 4.420 nan 0.000 0.266 40 P C -0.097 177.117 177.300 -0.144 0.000 1.195 40 P CA 0.290 63.320 63.100 -0.116 0.000 0.768 40 P CB 0.650 32.284 31.700 -0.109 0.000 0.838 41 H N 3.657 122.575 119.070 -0.253 0.000 2.562 41 H HA 0.260 4.807 4.556 -0.016 0.000 0.352 41 H C -2.100 173.054 175.328 -0.289 0.000 1.125 41 H CA -1.694 54.155 56.048 -0.331 0.000 1.379 41 H CB 0.263 29.790 29.762 -0.391 0.000 1.464 41 H HN 0.199 nan 8.280 nan 0.000 0.563 42 P HA 0.011 nan 4.420 nan 0.000 0.268 42 P C -0.457 176.746 177.300 -0.160 0.000 1.208 42 P CA 0.116 62.952 63.100 -0.441 0.000 0.777 42 P CB 0.433 31.777 31.700 -0.593 0.000 0.875 43 N N 1.026 119.694 118.700 -0.053 0.000 2.725 43 N HA 0.188 4.919 4.740 -0.015 0.000 0.248 43 N C -1.262 174.366 175.510 0.196 0.000 1.402 43 N CA -0.254 52.876 53.050 0.133 0.000 0.766 43 N CB 0.316 38.874 38.487 0.118 0.000 1.223 43 N HN 0.403 nan 8.380 nan 0.000 0.515 44 T N -2.413 112.296 114.554 0.257 0.000 2.926 44 T HA 0.374 4.715 4.350 -0.015 0.000 0.289 44 T C 1.219 176.161 174.700 0.403 0.000 1.054 44 T CA -0.379 61.913 62.100 0.320 0.000 1.015 44 T CB 1.033 70.017 68.868 0.194 0.000 1.167 44 T HN 0.016 nan 8.240 nan 0.000 0.526 45 T N 0.868 115.622 114.554 0.332 0.000 2.803 45 T HA -0.066 4.275 4.350 -0.015 0.000 0.269 45 T C 1.442 176.332 174.700 0.315 0.000 1.052 45 T CA 1.877 64.149 62.100 0.286 0.000 1.136 45 T CB -0.327 68.650 68.868 0.183 0.000 0.864 45 T HN 0.748 nan 8.240 nan 0.000 0.467 46 E N -0.353 119.991 120.200 0.240 0.000 2.318 46 E HA 0.100 4.441 4.350 -0.015 0.000 0.193 46 E C 0.762 177.439 176.600 0.127 0.000 0.998 46 E CA 0.491 56.986 56.400 0.157 0.000 0.859 46 E CB 0.195 29.962 29.700 0.111 0.000 0.812 46 E HN 0.598 nan 8.360 nan 0.000 0.492 47 H N 0.332 119.424 119.070 0.037 0.000 3.096 47 H HA 0.205 4.753 4.556 -0.014 0.000 0.335 47 H C -1.163 174.189 175.328 0.039 0.000 0.990 47 H CA -0.811 55.194 56.048 -0.072 0.000 1.393 47 H CB 0.503 30.247 29.762 -0.031 0.000 1.742 47 H HN 0.183 nan 8.280 nan 0.000 0.501 48 H N 3.925 123.086 119.070 0.151 0.000 3.003 48 H HA 0.191 4.738 4.556 -0.015 0.000 0.327 48 H C -1.306 174.004 175.328 -0.030 0.000 1.353 48 H CA -1.036 55.019 56.048 0.010 0.000 1.142 48 H CB 1.035 30.648 29.762 -0.249 0.000 1.864 48 H HN 0.291 nan 8.280 nan 0.000 0.529 49 I N 2.664 123.290 120.570 0.093 0.000 2.352 49 I HA 0.140 4.301 4.170 -0.015 0.000 0.290 49 I C 1.570 177.921 176.117 0.390 0.000 1.036 49 I CA -0.221 61.105 61.300 0.043 0.000 1.336 49 I CB 1.071 39.023 38.000 -0.080 0.000 1.407 49 I HN 0.573 nan 8.210 nan 0.000 0.497 50 R N 5.466 126.166 120.500 0.333 0.000 2.100 50 R HA 0.030 4.361 4.340 -0.015 0.000 0.220 50 R C -0.372 176.211 176.300 0.472 0.000 1.091 50 R CA 0.992 57.388 56.100 0.492 0.000 0.986 50 R CB 0.077 30.707 30.300 0.549 0.000 0.888 50 R HN 0.741 nan 8.270 nan 0.000 0.444 51 Y N -2.898 117.602 120.300 0.332 0.000 2.741 51 Y HA 0.594 5.134 4.550 -0.016 0.000 0.339 51 Y C -1.377 174.644 175.900 0.203 0.000 1.226 51 Y CA -1.597 56.499 58.100 -0.006 0.000 1.072 51 Y CB 0.893 39.344 38.460 -0.016 0.000 1.331 51 Y HN -0.215 nan 8.280 nan 0.000 0.453 52 I N 1.751 122.549 120.570 0.379 0.000 2.619 52 I HA 0.417 4.578 4.170 -0.015 0.000 0.292 52 I C -1.145 175.245 176.117 0.455 0.000 1.100 52 I CA -0.724 60.852 61.300 0.461 0.000 1.043 52 I CB 2.390 40.698 38.000 0.513 0.000 1.239 52 I HN 0.690 nan 8.210 nan 0.000 0.420 53 E N 5.074 125.508 120.200 0.391 0.000 2.212 53 E HA 0.589 4.930 4.350 -0.015 0.000 0.268 53 E C -1.512 175.061 176.600 -0.044 0.000 0.902 53 E CA -0.914 55.571 56.400 0.142 0.000 0.779 53 E CB 3.292 33.086 29.700 0.156 0.000 1.172 53 E HN 0.230 nan 8.360 nan 0.000 0.409 54 L N 2.977 123.924 121.223 -0.460 0.000 2.362 54 L HA 0.483 4.813 4.340 -0.015 0.000 0.275 54 L C -1.851 174.723 176.870 -0.494 0.000 0.998 54 L CA -0.373 54.166 54.840 -0.501 0.000 0.820 54 L CB 0.727 42.112 42.059 -1.123 0.000 1.270 54 L HN 0.468 nan 8.230 nan 0.000 0.415 55 Y N 4.381 124.703 120.300 0.037 0.000 2.536 55 Y HA 0.657 5.198 4.550 -0.014 0.000 0.347 55 Y C -1.016 175.082 175.900 0.329 0.000 1.000 55 Y CA -0.553 57.644 58.100 0.162 0.000 1.051 55 Y CB 2.086 40.633 38.460 0.145 0.000 1.259 55 Y HN 0.496 nan 8.280 nan 0.000 0.468 56 F N 3.513 123.648 119.950 0.309 0.000 2.562 56 F HA 0.570 5.089 4.527 -0.014 0.000 0.319 56 F C -2.192 173.761 175.800 0.255 0.000 1.154 56 F CA -1.634 56.505 58.000 0.231 0.000 0.931 56 F CB 1.248 40.324 39.000 0.127 0.000 1.198 56 F HN 0.328 nan 8.300 nan 0.000 0.444 57 L N 9.238 130.436 121.223 -0.042 0.000 2.301 57 L HA 0.664 4.995 4.340 -0.015 0.000 0.278 57 L C -2.635 173.898 176.870 -0.561 0.000 1.022 57 L CA -2.299 52.392 54.840 -0.248 0.000 0.854 57 L CB 0.871 42.989 42.059 0.098 0.000 1.226 57 L HN 0.338 nan 8.230 nan 0.000 0.429 58 P HA 0.010 nan 4.420 nan 0.000 0.266 58 P C -0.739 176.438 177.300 -0.206 0.000 1.195 58 P CA -0.091 62.666 63.100 -0.571 0.000 0.768 58 P CB 0.418 31.904 31.700 -0.357 0.000 0.838 59 E N 2.043 122.200 120.200 -0.071 0.000 2.558 59 E HA 0.104 4.445 4.350 -0.015 0.000 0.255 59 E C 1.112 177.684 176.600 -0.046 0.000 0.968 59 E CA 0.899 57.279 56.400 -0.033 0.000 0.939 59 E CB -0.606 29.101 29.700 0.011 0.000 0.921 59 E HN 0.776 nan 8.360 nan 0.000 0.477 60 G N 3.606 112.372 108.800 -0.056 0.000 2.179 60 G HA2 -0.294 3.656 3.960 -0.015 0.000 0.260 60 G HA3 -0.294 3.656 3.960 -0.015 0.000 0.260 60 G C 0.010 174.856 174.900 -0.090 0.000 0.977 60 G CA 0.517 45.581 45.100 -0.061 0.000 0.641 60 G HN 0.608 nan 8.290 nan 0.000 0.533 61 E N -0.412 119.715 120.200 -0.121 0.000 2.250 61 E HA 0.437 4.778 4.350 -0.015 0.000 0.265 61 E C 0.429 176.870 176.600 -0.265 0.000 1.033 61 E CA -0.916 55.387 56.400 -0.162 0.000 0.888 61 E CB 0.550 30.166 29.700 -0.139 0.000 1.151 61 E HN 0.098 nan 8.360 nan 0.000 0.412 62 N N 0.201 118.645 118.700 -0.426 0.000 2.282 62 N HA 0.121 4.852 4.740 -0.015 0.000 0.185 62 N C -0.778 174.156 175.510 -0.961 0.000 1.099 62 N CA 0.379 52.988 53.050 -0.735 0.000 0.878 62 N CB 0.497 38.369 38.487 -1.025 0.000 0.993 62 N HN 0.286 nan 8.380 nan 0.000 0.481 63 F N 0.225 120.021 119.950 -0.257 0.000 2.507 63 F HA 0.344 4.861 4.527 -0.016 0.000 0.328 63 F C 0.333 175.789 175.800 -0.573 0.000 1.136 63 F CA -1.086 56.703 58.000 -0.352 0.000 0.930 63 F CB 1.701 40.508 39.000 -0.322 0.000 1.166 63 F HN -0.355 nan 8.300 nan 0.000 0.436 64 V N 4.820 124.595 119.914 -0.232 0.000 2.811 64 V HA 0.188 4.298 4.120 -0.015 0.000 0.302 64 V C -0.954 174.994 176.094 -0.244 0.000 1.063 64 V CA -0.108 62.052 62.300 -0.233 0.000 1.088 64 V CB 0.758 32.498 31.823 -0.138 0.000 0.982 64 V HN 0.635 nan 8.190 nan 0.000 0.485 65 Y N 4.026 124.406 120.300 0.134 0.000 2.393 65 Y HA 0.421 4.962 4.550 -0.015 0.000 0.341 65 Y C 0.244 176.258 175.900 0.190 0.000 0.988 65 Y CA -0.539 57.647 58.100 0.142 0.000 1.078 65 Y CB 1.615 40.140 38.460 0.108 0.000 1.203 65 Y HN 0.582 nan 8.280 nan 0.000 0.453 66 Q N 2.155 122.123 119.800 0.281 0.000 2.295 66 Q HA 0.231 4.562 4.340 -0.015 0.000 0.259 66 Q C -0.179 175.794 176.000 -0.046 0.000 0.976 66 Q CA -0.204 55.573 55.803 -0.043 0.000 0.923 66 Q CB 1.196 29.873 28.738 -0.101 0.000 1.185 66 Q HN 0.811 nan 8.270 nan 0.000 0.410 67 V N 3.093 122.918 119.914 -0.149 0.000 2.446 67 V HA 0.255 4.366 4.120 -0.015 0.000 0.244 67 V C 0.851 176.888 176.094 -0.095 0.000 1.039 67 V CA 1.318 63.557 62.300 -0.102 0.000 1.045 67 V CB 0.287 32.004 31.823 -0.176 0.000 0.681 67 V HN 0.903 nan 8.190 nan 0.000 0.459 68 G N -0.629 108.053 108.800 -0.197 0.000 2.451 68 G HA2 0.583 4.534 3.960 -0.015 0.000 0.292 68 G HA3 0.583 4.534 3.960 -0.015 0.000 0.292 68 G C -1.576 173.369 174.900 0.076 0.000 1.427 68 G CA -0.742 44.391 45.100 0.056 0.000 0.792 68 G HN 0.170 nan 8.290 nan 0.000 0.498 69 R N -0.482 120.139 120.500 0.201 0.000 2.564 69 R HA 0.665 4.995 4.340 -0.015 0.000 0.284 69 R C -1.909 174.451 176.300 0.101 0.000 1.031 69 R CA -0.565 55.611 56.100 0.126 0.000 0.904 69 R CB 2.318 32.592 30.300 -0.044 0.000 1.199 69 R HN 0.481 nan 8.270 nan 0.000 0.443 70 V N 3.760 123.704 119.914 0.049 0.000 2.444 70 V HA 0.348 4.459 4.120 -0.015 0.000 0.294 70 V C -0.627 175.194 176.094 -0.454 0.000 1.022 70 V CA -0.751 61.436 62.300 -0.188 0.000 0.850 70 V CB 1.717 33.406 31.823 -0.225 0.000 0.992 70 V HN 0.798 nan 8.190 nan 0.000 0.426 71 E N 4.490 124.476 120.200 -0.356 0.000 2.156 71 E HA 0.488 4.829 4.350 -0.015 0.000 0.279 71 E C -1.381 175.032 176.600 -0.312 0.000 0.965 71 E CA -0.381 55.842 56.400 -0.296 0.000 0.789 71 E CB 1.710 31.369 29.700 -0.068 0.000 1.098 71 E HN 0.579 nan 8.360 nan 0.000 0.397 72 F N 1.687 121.756 119.950 0.199 0.000 2.335 72 F HA 0.155 4.672 4.527 -0.017 0.000 0.365 72 F C 1.514 177.373 175.800 0.099 0.000 1.122 72 F CA -0.627 57.448 58.000 0.126 0.000 1.151 72 F CB 0.958 40.070 39.000 0.187 0.000 1.282 72 F HN 0.438 nan 8.300 nan 0.000 0.513 73 T N -0.802 113.790 114.554 0.063 0.000 3.040 73 T HA 0.445 4.786 4.350 -0.015 0.000 0.250 73 T C 0.531 175.038 174.700 -0.321 0.000 1.058 73 T CA -0.086 61.991 62.100 -0.039 0.000 0.988 73 T CB 0.231 69.105 68.868 0.009 0.000 0.993 73 T HN 0.462 nan 8.240 nan 0.000 0.519 74 A N 1.569 124.075 122.820 -0.523 0.000 2.288 74 A HA 0.627 4.938 4.320 -0.015 0.000 0.320 74 A C -0.234 176.830 177.584 -0.866 0.000 1.217 74 A CA -0.760 50.965 52.037 -0.520 0.000 0.840 74 A CB 0.419 19.247 19.000 -0.286 0.000 1.179 74 A HN 0.568 nan 8.150 nan 0.000 0.504 75 H N 2.188 121.114 119.070 -0.238 0.000 2.767 75 H HA 0.282 4.830 4.556 -0.014 0.000 0.235 75 H C 1.266 176.393 175.328 -0.336 0.000 1.256 75 H CA 0.253 56.178 56.048 -0.205 0.000 0.957 75 H CB 0.592 30.174 29.762 -0.300 0.000 2.117 75 H HN 1.298 nan 8.280 nan 0.000 0.602 76 G N 1.804 110.121 108.800 -0.804 0.000 2.205 76 G HA2 -0.312 3.639 3.960 -0.015 0.000 0.261 76 G HA3 -0.312 3.639 3.960 -0.015 0.000 0.261 76 G C 0.518 175.285 174.900 -0.221 0.000 0.980 76 G CA 0.456 45.123 45.100 -0.721 0.000 0.632 76 G HN 0.518 nan 8.290 nan 0.000 0.533 77 E N 0.987 121.114 120.200 -0.122 0.000 2.413 77 E HA 0.466 4.807 4.350 -0.015 0.000 0.263 77 E C 0.172 176.740 176.600 -0.054 0.000 1.015 77 E CA 0.699 57.077 56.400 -0.038 0.000 0.916 77 E CB 1.368 31.069 29.700 0.002 0.000 0.947 77 E HN 1.334 nan 8.360 nan 0.000 0.440 78 S N 0.220 115.907 115.700 -0.022 0.000 2.611 78 S HA 0.174 4.635 4.470 -0.015 0.000 0.268 78 S C 0.655 175.253 174.600 -0.003 0.000 1.156 78 S CA -0.316 57.871 58.200 -0.021 0.000 0.817 78 S CB 0.731 63.914 63.200 -0.029 0.000 1.122 78 S HN 0.730 nan 8.310 nan 0.000 0.466 79 V N -0.093 119.819 119.914 -0.003 0.000 3.026 79 V HA 0.107 4.218 4.120 -0.015 0.000 0.265 79 V C 1.035 177.134 176.094 0.007 0.000 1.121 79 V CA 1.707 64.009 62.300 0.004 0.000 1.142 79 V CB -1.188 30.636 31.823 0.002 0.000 0.730 79 V HN 0.738 nan 8.190 nan 0.000 0.503 80 N N 1.458 120.162 118.700 0.007 0.000 2.276 80 N HA 0.433 5.164 4.740 -0.015 0.000 0.212 80 N C 0.734 176.255 175.510 0.018 0.000 1.127 80 N CA 1.029 54.086 53.050 0.011 0.000 0.834 80 N CB 0.769 39.261 38.487 0.010 0.000 1.014 80 N HN 0.868 nan 8.380 nan 0.000 0.491 81 G N 0.921 109.733 108.800 0.019 0.000 2.479 81 G HA2 -0.134 3.817 3.960 -0.015 0.000 0.686 81 G HA3 -0.134 3.817 3.960 -0.015 0.000 0.686 81 G C -3.177 171.745 174.900 0.035 0.000 1.295 81 G CA -1.126 43.991 45.100 0.029 0.000 0.922 81 G HN -0.050 nan 8.290 nan 0.000 0.582 82 P HA 0.257 nan 4.420 nan 0.000 0.271 82 P C 0.304 177.656 177.300 0.086 0.000 1.216 82 P CA 0.379 63.520 63.100 0.069 0.000 0.776 82 P CB 0.105 31.854 31.700 0.082 0.000 0.881 83 N N -0.342 118.426 118.700 0.112 0.000 2.740 83 N HA -0.163 4.568 4.740 -0.015 0.000 0.248 83 N C 0.325 175.922 175.510 0.144 0.000 1.062 83 N CA 1.206 54.371 53.050 0.192 0.000 0.704 83 N CB -1.971 36.638 38.487 0.205 0.000 0.968 83 N HN 0.659 nan 8.380 nan 0.000 0.547 84 T N -5.895 108.697 114.554 0.063 0.000 3.016 84 T HA 0.141 4.482 4.350 -0.015 0.000 0.271 84 T C 1.542 176.248 174.700 0.009 0.000 0.968 84 T CA 0.305 62.433 62.100 0.046 0.000 0.891 84 T CB 0.168 69.054 68.868 0.031 0.000 1.149 84 T HN 0.246 nan 8.240 nan 0.000 0.524 85 S N 1.803 117.469 115.700 -0.057 0.000 2.461 85 S HA 0.027 4.488 4.470 -0.015 0.000 0.228 85 S C 1.032 175.589 174.600 -0.071 0.000 1.005 85 S CA 0.975 59.120 58.200 -0.090 0.000 0.942 85 S CB -0.683 62.420 63.200 -0.162 0.000 0.776 85 S HN 0.498 nan 8.310 nan 0.000 0.514 86 D N -0.471 119.916 120.400 -0.021 0.000 2.945 86 D HA -0.146 4.484 4.640 -0.015 0.000 0.225 86 D C -1.004 175.326 176.300 0.049 0.000 1.158 86 D CA 0.852 54.927 54.000 0.126 0.000 0.805 86 D CB -1.660 39.193 40.800 0.088 0.000 1.098 86 D HN 0.374 nan 8.370 nan 0.000 0.426 87 V N 1.732 121.514 119.914 -0.220 0.000 2.409 87 V HA 0.540 4.651 4.120 -0.015 0.000 0.290 87 V C -0.523 175.305 176.094 -0.444 0.000 1.017 87 V CA -0.646 61.536 62.300 -0.195 0.000 0.841 87 V CB 1.129 32.846 31.823 -0.176 0.000 1.003 87 V HN 0.102 nan 8.190 nan 0.000 0.426 88 Y N 1.319 121.585 120.300 -0.058 0.000 2.442 88 Y HA 0.579 5.119 4.550 -0.017 0.000 0.344 88 Y C 0.502 176.352 175.900 -0.084 0.000 0.976 88 Y CA -0.829 57.225 58.100 -0.077 0.000 1.040 88 Y CB 2.429 40.873 38.460 -0.026 0.000 1.228 88 Y HN 0.465 nan 8.280 nan 0.000 0.451 89 T N 3.573 118.135 114.554 0.012 0.000 2.743 89 T HA 0.243 4.584 4.350 -0.015 0.000 0.292 89 T C -0.306 174.390 174.700 -0.007 0.000 0.972 89 T CA -0.917 61.196 62.100 0.023 0.000 0.967 89 T CB 0.420 69.322 68.868 0.056 0.000 0.926 89 T HN 0.359 nan 8.240 nan 0.000 0.459 90 E N 4.351 124.502 120.200 -0.081 0.000 2.373 90 E HA 0.140 4.481 4.350 -0.015 0.000 0.267 90 E C -2.023 174.207 176.600 -0.616 0.000 1.032 90 E CA -2.438 53.831 56.400 -0.217 0.000 0.889 90 E CB 0.731 30.345 29.700 -0.144 0.000 0.984 90 E HN 0.340 nan 8.360 nan 0.000 0.425 91 P HA 0.201 nan 4.420 nan 0.000 0.226 91 P C -0.414 176.485 177.300 -0.667 0.000 1.783 91 P CA 0.300 62.574 63.100 -1.377 0.000 0.980 91 P CB -0.438 30.869 31.700 -0.655 0.000 1.967 92 I N 1.066 121.354 120.570 -0.470 0.000 2.418 92 I HA 0.550 4.711 4.170 -0.015 0.000 0.287 92 I C -0.006 176.215 176.117 0.173 0.000 1.008 92 I CA -0.879 60.389 61.300 -0.053 0.000 1.104 92 I CB 2.166 40.142 38.000 -0.041 0.000 1.264 92 I HN 0.064 nan 8.210 nan 0.000 0.438 93 A N 6.040 129.008 122.820 0.246 0.000 2.342 93 A HA 0.730 5.041 4.320 -0.015 0.000 0.323 93 A C -1.778 175.821 177.584 0.025 0.000 1.125 93 A CA -0.417 51.706 52.037 0.143 0.000 0.785 93 A CB 1.080 20.223 19.000 0.237 0.000 1.221 93 A HN 0.636 nan 8.150 nan 0.000 0.463 94 Y N 1.205 121.284 120.300 -0.368 0.000 2.425 94 Y HA 0.699 5.246 4.550 -0.004 0.000 0.344 94 Y C -1.601 173.999 175.900 -0.499 0.000 0.969 94 Y CA -0.923 57.038 58.100 -0.232 0.000 1.052 94 Y CB 1.659 40.058 38.460 -0.101 0.000 1.215 94 Y HN 0.584 nan 8.280 nan 0.000 0.451 95 F N 4.353 124.189 119.950 -0.190 0.000 2.556 95 F HA 0.579 5.099 4.527 -0.011 0.000 0.314 95 F C -0.949 174.750 175.800 -0.168 0.000 1.106 95 F CA -1.238 56.708 58.000 -0.092 0.000 0.911 95 F CB 1.757 40.705 39.000 -0.086 0.000 1.190 95 F HN 0.076 nan 8.300 nan 0.000 0.448 96 V N 4.694 124.689 119.914 0.135 0.000 2.311 96 V HA 0.353 4.464 4.120 -0.015 0.000 0.275 96 V C -0.708 175.417 176.094 0.052 0.000 1.022 96 V CA -0.528 61.821 62.300 0.082 0.000 0.830 96 V CB 1.196 33.096 31.823 0.128 0.000 1.012 96 V HN 0.550 nan 8.190 nan 0.000 0.452 97 L N 5.477 126.695 121.223 -0.008 0.000 2.272 97 L HA 0.558 4.889 4.340 -0.015 0.000 0.289 97 L C -0.096 176.741 176.870 -0.054 0.000 1.032 97 L CA -0.140 54.673 54.840 -0.046 0.000 0.810 97 L CB 1.189 43.168 42.059 -0.133 0.000 1.205 97 L HN 0.575 nan 8.230 nan 0.000 0.422 98 K N 4.034 124.416 120.400 -0.030 0.000 2.268 98 K HA 0.562 4.873 4.320 -0.015 0.000 0.276 98 K C -0.928 175.658 176.600 -0.024 0.000 1.080 98 K CA -0.132 56.141 56.287 -0.022 0.000 0.910 98 K CB 0.577 33.074 32.500 -0.005 0.000 1.163 98 K HN 0.818 nan 8.250 nan 0.000 0.465 99 T N 2.398 116.931 114.554 -0.034 0.000 2.886 99 T HA 0.262 4.603 4.350 -0.015 0.000 0.330 99 T C -0.611 174.084 174.700 -0.007 0.000 1.488 99 T CA -0.696 61.401 62.100 -0.005 0.000 1.054 99 T CB 1.187 70.062 68.868 0.011 0.000 1.348 99 T HN 0.652 nan 8.240 nan 0.000 0.489 100 K N 1.217 121.635 120.400 0.029 0.000 2.374 100 K HA 0.277 4.588 4.320 -0.015 0.000 0.202 100 K C 0.403 177.036 176.600 0.055 0.000 1.040 100 K CA -0.231 56.072 56.287 0.028 0.000 1.085 100 K CB 0.661 33.178 32.500 0.028 0.000 0.873 100 K HN 0.338 nan 8.250 nan 0.000 0.539 101 K N 1.417 121.882 120.400 0.110 0.000 2.107 101 K HA 0.247 4.557 4.320 -0.015 0.000 0.251 101 K C -0.058 176.668 176.600 0.210 0.000 1.012 101 K CA -0.067 56.331 56.287 0.184 0.000 0.920 101 K CB 0.936 33.612 32.500 0.292 0.000 1.033 101 K HN -0.132 nan 8.250 nan 0.000 0.478 102 K N -0.349 120.185 120.400 0.222 0.000 2.350 102 K HA 0.653 4.964 4.320 -0.015 0.000 0.241 102 K C -0.151 176.629 176.600 0.301 0.000 0.994 102 K CA -0.919 55.480 56.287 0.187 0.000 0.839 102 K CB 2.057 34.610 32.500 0.089 0.000 1.244 102 K HN 0.810 nan 8.250 nan 0.000 0.443 103 G N 0.603 109.570 108.800 0.278 0.000 2.513 103 G HA2 0.105 4.056 3.960 -0.015 0.000 0.182 103 G HA3 0.105 4.056 3.960 -0.015 0.000 0.182 103 G C -1.834 173.174 174.900 0.179 0.000 1.190 103 G CA -0.633 44.607 45.100 0.233 0.000 0.987 103 G HN 0.416 nan 8.290 nan 0.000 0.479 104 K N 0.035 120.525 120.400 0.150 0.000 2.324 104 K HA 0.774 5.085 4.320 -0.015 0.000 0.253 104 K C -1.058 175.527 176.600 -0.024 0.000 0.932 104 K CA -0.634 55.615 56.287 -0.064 0.000 0.799 104 K CB 1.581 33.905 32.500 -0.294 0.000 1.154 104 K HN 0.401 nan 8.250 nan 0.000 0.425 105 L N 4.990 126.130 121.223 -0.138 0.000 2.307 105 L HA 0.490 4.820 4.340 -0.015 0.000 0.284 105 L C -1.124 175.666 176.870 -0.134 0.000 1.023 105 L CA -0.940 53.883 54.840 -0.027 0.000 0.810 105 L CB 0.872 42.891 42.059 -0.067 0.000 1.231 105 L HN 0.649 nan 8.230 nan 0.000 0.423 106 Y N 1.471 121.868 120.300 0.161 0.000 2.485 106 Y HA 0.748 5.288 4.550 -0.016 0.000 0.345 106 Y C 0.130 176.155 175.900 0.208 0.000 0.998 106 Y CA -0.943 57.254 58.100 0.163 0.000 1.059 106 Y CB 2.035 40.577 38.460 0.136 0.000 1.234 106 Y HN 0.528 nan 8.280 nan 0.000 0.461 107 A N 2.665 125.697 122.820 0.352 0.000 2.371 107 A HA 0.785 5.096 4.320 -0.015 0.000 0.311 107 A C -2.069 175.713 177.584 0.329 0.000 1.068 107 A CA -0.647 51.572 52.037 0.304 0.000 0.744 107 A CB 1.283 20.419 19.000 0.226 0.000 1.239 107 A HN 0.634 nan 8.150 nan 0.000 0.435 108 L N 2.501 123.949 121.223 0.375 0.000 2.381 108 L HA 0.770 5.100 4.340 -0.015 0.000 0.274 108 L C 0.046 177.136 176.870 0.367 0.000 0.988 108 L CA 0.199 55.257 54.840 0.363 0.000 0.824 108 L CB 1.872 44.178 42.059 0.410 0.000 1.263 108 L HN 0.889 nan 8.230 nan 0.000 0.410 109 S N 3.444 119.320 115.700 0.293 0.000 2.634 109 S HA 0.747 5.207 4.470 -0.015 0.000 0.296 109 S C -1.310 173.353 174.600 0.105 0.000 1.104 109 S CA -0.664 57.631 58.200 0.158 0.000 0.920 109 S CB 1.824 65.131 63.200 0.178 0.000 1.111 109 S HN 0.554 nan 8.310 nan 0.000 0.493 110 Y N 0.378 120.461 120.300 -0.361 0.000 2.386 110 Y HA 0.583 5.123 4.550 -0.016 0.000 0.334 110 Y C -0.665 175.180 175.900 -0.091 0.000 1.002 110 Y CA -1.201 56.757 58.100 -0.237 0.000 1.068 110 Y CB 1.415 39.550 38.460 -0.541 0.000 1.203 110 Y HN 1.165 nan 8.280 nan 0.000 0.443 111 C N 7.594 126.636 119.300 -0.430 0.000 2.350 111 C HA 0.278 4.729 4.460 -0.015 0.000 0.348 111 C C 1.428 175.956 174.990 -0.769 0.000 1.260 111 C CA -0.206 58.608 59.018 -0.341 0.000 1.966 111 C CB -0.212 27.578 27.740 0.083 0.000 2.380 111 C HN 1.041 nan 8.230 nan 0.000 0.535 112 N N 4.360 122.740 118.700 -0.534 0.000 2.348 112 N HA -0.173 4.558 4.740 -0.015 0.000 0.185 112 N C 0.978 176.287 175.510 -0.335 0.000 1.019 112 N CA 2.304 55.073 53.050 -0.468 0.000 0.880 112 N CB -0.322 37.893 38.487 -0.452 0.000 0.965 112 N HN 0.928 nan 8.380 nan 0.000 0.437 113 I N -5.150 115.218 120.570 -0.336 0.000 4.439 113 I HA 0.316 4.477 4.170 -0.015 0.000 0.331 113 I C 0.138 176.068 176.117 -0.313 0.000 1.345 113 I CA -0.391 60.701 61.300 -0.346 0.000 1.193 113 I CB -0.030 37.665 38.000 -0.509 0.000 1.221 113 I HN -0.125 nan 8.210 nan 0.000 0.429 114 H N 1.822 120.887 119.070 -0.007 0.000 2.512 114 H HA 0.531 5.077 4.556 -0.016 0.000 0.276 114 H C 1.217 176.614 175.328 0.114 0.000 1.126 114 H CA 0.162 56.284 56.048 0.124 0.000 1.060 114 H CB 0.654 30.514 29.762 0.163 0.000 1.646 114 H HN 0.528 nan 8.280 nan 0.000 0.571 115 G N 1.000 109.837 108.800 0.061 0.000 2.601 115 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.261 115 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.261 115 G C -0.363 174.635 174.900 0.163 0.000 1.289 115 G CA -0.458 44.704 45.100 0.103 0.000 0.920 115 G HN 0.204 nan 8.290 nan 0.000 0.571 116 L N -0.755 120.522 121.223 0.090 0.000 2.375 116 L HA 0.694 5.025 4.340 -0.015 0.000 0.271 116 L C -0.162 176.539 176.870 -0.281 0.000 1.107 116 L CA -0.434 54.467 54.840 0.101 0.000 0.806 116 L CB 1.156 43.280 42.059 0.107 0.000 1.146 116 L HN 0.599 nan 8.230 nan 0.000 0.447 117 W N 1.036 122.377 121.300 0.069 0.000 3.033 117 W HA 0.548 5.199 4.660 -0.014 0.000 0.336 117 W C -0.555 176.017 176.519 0.089 0.000 1.173 117 W CA -0.473 56.904 57.345 0.053 0.000 1.185 117 W CB 1.619 31.095 29.460 0.026 0.000 1.425 117 W HN 0.444 nan 8.180 nan 0.000 0.536 118 E N 1.352 121.732 120.200 0.301 0.000 2.446 118 E HA 0.759 5.100 4.350 -0.015 0.000 0.276 118 E C -1.461 175.275 176.600 0.227 0.000 0.969 118 E CA -1.027 55.516 56.400 0.239 0.000 0.800 118 E CB 2.633 32.432 29.700 0.166 0.000 1.341 118 E HN 0.233 nan 8.360 nan 0.000 0.460 119 N N -0.205 118.622 118.700 0.212 0.000 2.961 119 N HA 0.264 4.995 4.740 -0.015 0.000 0.245 119 N C -2.131 173.476 175.510 0.162 0.000 1.404 119 N CA -0.390 52.762 53.050 0.169 0.000 0.880 119 N CB 2.112 40.687 38.487 0.148 0.000 1.461 119 N HN 0.762 nan 8.380 nan 0.000 0.510 120 E N -0.390 119.865 120.200 0.091 0.000 2.390 120 E HA 0.649 4.990 4.350 -0.015 0.000 0.280 120 E C -1.744 174.844 176.600 -0.020 0.000 0.992 120 E CA -0.870 55.524 56.400 -0.009 0.000 0.790 120 E CB 2.053 31.683 29.700 -0.116 0.000 1.248 120 E HN 0.216 nan 8.360 nan 0.000 0.447 121 V N 0.818 120.702 119.914 -0.050 0.000 3.087 121 V HA 0.459 4.569 4.120 -0.015 0.000 0.306 121 V C -1.103 174.987 176.094 -0.006 0.000 1.187 121 V CA -0.343 61.966 62.300 0.016 0.000 0.999 121 V CB 2.549 34.436 31.823 0.107 0.000 1.049 121 V HN 0.893 nan 8.190 nan 0.000 0.431 122 T N 6.031 120.609 114.554 0.040 0.000 2.794 122 T HA 0.383 4.724 4.350 -0.015 0.000 0.296 122 T C -0.380 174.361 174.700 0.068 0.000 0.949 122 T CA 0.157 62.276 62.100 0.031 0.000 1.101 122 T CB 0.696 69.589 68.868 0.042 0.000 0.905 122 T HN 0.585 nan 8.240 nan 0.000 0.516 123 L N 5.146 126.335 121.223 -0.056 0.000 2.268 123 L HA 0.386 4.717 4.340 -0.015 0.000 0.289 123 L C 0.228 177.051 176.870 -0.078 0.000 1.064 123 L CA 0.042 54.713 54.840 -0.281 0.000 0.824 123 L CB -0.179 41.614 42.059 -0.443 0.000 1.202 123 L HN 0.595 nan 8.230 nan 0.000 0.433 124 E N 0.000 120.232 120.200 0.054 0.000 2.725 124 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 124 E CA 0.000 56.447 56.400 0.079 0.000 0.976 124 E CB 0.000 29.774 29.700 0.123 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440