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 2pnd_1_A DATA FIRST_RESID 0 DATA SEQUENCE GHPTLKTPES VTGTWKGDVK IQCIYDPLRG YRQVLVKWLV RHGSDSVTIF DATA SEQUENCE LRDSTGDHIQ QAKYRGRLKV SHKVPGDVSL QINTLQMDDR NHYTCEVTWQ DATA SEQUENCE TPDGNQVIRD KIIELRVRK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 0 G C 0.000 174.656 174.900 -0.407 0.000 0.946 0 G CA 0.000 44.912 45.100 -0.313 0.000 0.502 1 H N 1.390 120.363 119.070 -0.161 0.000 2.517 1 H HA 0.545 5.087 4.556 -0.024 0.000 0.346 1 H C -1.967 173.056 175.328 -0.509 0.000 1.222 1 H CA -1.565 54.283 56.048 -0.335 0.000 1.314 1 H CB 1.220 30.897 29.762 -0.142 0.000 1.609 1 H HN 0.282 nan 8.280 nan 0.000 0.571 2 P HA 0.101 nan 4.420 nan 0.000 0.272 2 P C -0.473 176.638 177.300 -0.315 0.000 1.230 2 P CA -0.074 62.629 63.100 -0.662 0.000 0.788 2 P CB 0.487 31.422 31.700 -1.274 0.000 0.949 3 T N 2.205 116.676 114.554 -0.138 0.000 2.770 3 T HA 0.412 4.747 4.350 -0.024 0.000 0.283 3 T C -0.068 174.683 174.700 0.084 0.000 0.988 3 T CA -0.491 61.599 62.100 -0.018 0.000 0.957 3 T CB 0.129 68.991 68.868 -0.010 0.000 0.930 3 T HN 0.156 nan 8.240 nan 0.000 0.443 4 L N 4.035 125.323 121.223 0.108 0.000 2.319 4 L HA 0.406 4.732 4.340 -0.024 0.000 0.280 4 L C 0.589 177.526 176.870 0.112 0.000 1.099 4 L CA -0.384 54.551 54.840 0.158 0.000 0.828 4 L CB 0.491 42.624 42.059 0.123 0.000 1.150 4 L HN 0.378 nan 8.230 nan 0.000 0.442 5 K N 3.114 123.588 120.400 0.124 0.000 2.265 5 K HA 0.534 4.839 4.320 -0.024 0.000 0.267 5 K C -0.409 176.247 176.600 0.093 0.000 0.994 5 K CA -0.467 55.873 56.287 0.089 0.000 0.860 5 K CB 1.791 34.336 32.500 0.076 0.000 1.099 5 K HN 0.659 nan 8.250 nan 0.000 0.448 6 T N -0.395 114.208 114.554 0.082 0.000 2.900 6 T HA 0.489 4.825 4.350 -0.024 0.000 0.303 6 T C -2.689 172.058 174.700 0.078 0.000 1.142 6 T CA -1.813 60.343 62.100 0.094 0.000 1.007 6 T CB 1.610 70.539 68.868 0.102 0.000 1.156 6 T HN 0.277 nan 8.240 nan 0.000 0.490 7 P HA 0.294 nan 4.420 nan 0.000 0.274 7 P C 0.580 177.926 177.300 0.075 0.000 1.237 7 P CA -0.370 62.769 63.100 0.064 0.000 0.793 7 P CB 1.247 32.979 31.700 0.053 0.000 0.977 8 E N 0.589 120.828 120.200 0.065 0.000 2.072 8 E HA -0.051 4.285 4.350 -0.024 0.000 0.190 8 E C 0.174 176.829 176.600 0.090 0.000 0.982 8 E CA 0.710 57.156 56.400 0.076 0.000 0.803 8 E CB 0.188 29.925 29.700 0.062 0.000 0.755 8 E HN 0.596 nan 8.360 nan 0.000 0.453 9 S N -1.186 114.554 115.700 0.068 0.000 2.579 9 S HA 0.606 5.061 4.470 -0.024 0.000 0.272 9 S C -0.937 173.682 174.600 0.031 0.000 1.141 9 S CA -1.051 57.183 58.200 0.056 0.000 0.843 9 S CB 2.377 65.607 63.200 0.049 0.000 1.122 9 S HN -0.051 nan 8.310 nan 0.000 0.468 10 V N 1.144 121.064 119.914 0.010 0.000 2.841 10 V HA 0.669 4.774 4.120 -0.024 0.000 0.310 10 V C -0.609 175.473 176.094 -0.021 0.000 1.090 10 V CA -0.538 61.754 62.300 -0.013 0.000 0.930 10 V CB 2.329 34.127 31.823 -0.041 0.000 1.014 10 V HN 1.059 nan 8.190 nan 0.000 0.425 11 T N 2.981 117.525 114.554 -0.016 0.000 2.779 11 T HA 0.683 5.019 4.350 -0.024 0.000 0.280 11 T C 0.267 174.959 174.700 -0.014 0.000 0.987 11 T CA -0.281 61.812 62.100 -0.011 0.000 0.966 11 T CB 1.519 70.387 68.868 -0.000 0.000 0.933 11 T HN 1.009 nan 8.240 nan 0.000 0.442 12 G N 1.487 110.281 108.800 -0.011 0.000 2.489 12 G HA2 0.580 4.526 3.960 -0.024 0.000 0.327 12 G HA3 0.580 4.526 3.960 -0.024 0.000 0.327 12 G C -0.527 174.394 174.900 0.035 0.000 1.189 12 G CA -0.585 44.512 45.100 -0.004 0.000 0.962 12 G HN 0.580 nan 8.290 nan 0.000 0.486 13 T N 0.930 115.508 114.554 0.040 0.000 2.806 13 T HA 0.163 4.499 4.350 -0.024 0.000 0.290 13 T C -0.381 174.400 174.700 0.136 0.000 0.966 13 T CA -0.103 62.046 62.100 0.082 0.000 1.060 13 T CB 0.773 69.668 68.868 0.046 0.000 0.927 13 T HN 0.455 nan 8.240 nan 0.000 0.485 14 W N 4.277 125.569 121.300 -0.014 0.000 2.385 14 W HA 0.067 4.728 4.660 0.002 0.000 0.336 14 W C 0.916 177.429 176.519 -0.010 0.000 1.351 14 W CA -0.322 57.017 57.345 -0.010 0.000 1.295 14 W CB -0.449 29.007 29.460 -0.007 0.000 1.239 14 W HN 0.915 nan 8.180 nan 0.000 0.565 15 K N 2.045 122.264 120.400 -0.302 0.000 3.547 15 K HA -0.205 4.100 4.320 -0.024 0.000 0.309 15 K C 0.807 177.290 176.600 -0.195 0.000 1.324 15 K CA 1.047 57.100 56.287 -0.390 0.000 0.988 15 K CB -1.699 30.375 32.500 -0.710 0.000 1.261 15 K HN 0.677 nan 8.250 nan 0.000 0.444 16 G N 0.465 109.203 108.800 -0.103 0.000 2.543 16 G HA2 0.428 4.374 3.960 -0.024 0.000 0.267 16 G HA3 0.428 4.374 3.960 -0.024 0.000 0.267 16 G C -0.601 174.268 174.900 -0.051 0.000 1.406 16 G CA -0.324 44.736 45.100 -0.067 0.000 1.048 16 G HN 0.054 nan 8.290 nan 0.000 0.548 17 D N -1.311 119.060 120.400 -0.048 0.000 2.342 17 D HA 0.577 5.203 4.640 -0.024 0.000 0.243 17 D C -0.845 175.418 176.300 -0.062 0.000 1.019 17 D CA -0.243 53.723 54.000 -0.055 0.000 0.864 17 D CB 2.423 43.188 40.800 -0.057 0.000 1.315 17 D HN 0.230 nan 8.370 nan 0.000 0.468 18 V N 0.594 120.455 119.914 -0.087 0.000 3.049 18 V HA 0.468 4.573 4.120 -0.024 0.000 0.309 18 V C -1.461 174.545 176.094 -0.147 0.000 1.148 18 V CA -0.751 61.486 62.300 -0.105 0.000 0.990 18 V CB 2.510 34.267 31.823 -0.111 0.000 1.039 18 V HN 0.467 nan 8.190 nan 0.000 0.430 19 K N 5.247 125.565 120.400 -0.136 0.000 2.292 19 K HA 0.635 4.941 4.320 -0.024 0.000 0.257 19 K C -1.284 175.220 176.600 -0.160 0.000 0.940 19 K CA -0.652 55.538 56.287 -0.162 0.000 0.811 19 K CB 1.501 33.934 32.500 -0.111 0.000 1.120 19 K HN 0.692 nan 8.250 nan 0.000 0.428 20 I N 4.742 125.174 120.570 -0.230 0.000 2.306 20 I HA 0.107 4.263 4.170 -0.024 0.000 0.288 20 I C 0.273 176.389 176.117 -0.001 0.000 1.036 20 I CA -0.630 60.582 61.300 -0.148 0.000 1.221 20 I CB 1.382 39.218 38.000 -0.273 0.000 1.385 20 I HN 0.611 nan 8.210 nan 0.000 0.472 21 Q N 5.933 125.766 119.800 0.056 0.000 2.337 21 Q HA 0.162 4.488 4.340 -0.024 0.000 0.270 21 Q C -1.152 174.974 176.000 0.210 0.000 1.002 21 Q CA 0.110 55.974 55.803 0.102 0.000 0.888 21 Q CB 1.414 30.191 28.738 0.064 0.000 1.222 21 Q HN 0.769 nan 8.270 nan 0.000 0.400 22 C N 7.096 126.537 119.300 0.235 0.000 2.679 22 C HA 0.635 5.080 4.460 -0.024 0.000 0.354 22 C C -1.000 174.103 174.990 0.189 0.000 1.067 22 C CA -0.620 58.531 59.018 0.223 0.000 1.317 22 C CB -0.322 27.562 27.740 0.241 0.000 1.843 22 C HN 0.845 nan 8.230 nan 0.000 0.459 23 I N 4.369 125.035 120.570 0.160 0.000 2.647 23 I HA 0.912 5.067 4.170 -0.024 0.000 0.295 23 I C -1.118 175.121 176.117 0.203 0.000 1.078 23 I CA -0.709 60.662 61.300 0.118 0.000 1.048 23 I CB 1.981 40.008 38.000 0.046 0.000 1.239 23 I HN 0.681 nan 8.210 nan 0.000 0.421 24 Y N 1.278 121.635 120.300 0.095 0.000 2.581 24 Y HA 0.687 5.222 4.550 -0.025 0.000 0.345 24 Y C -1.277 174.650 175.900 0.045 0.000 1.036 24 Y CA -1.325 56.820 58.100 0.076 0.000 1.042 24 Y CB 1.024 39.566 38.460 0.137 0.000 1.289 24 Y HN 0.636 nan 8.280 nan 0.000 0.471 25 D N 3.227 123.711 120.400 0.139 0.000 2.316 25 D HA 0.388 5.013 4.640 -0.024 0.000 0.245 25 D C -2.687 173.687 176.300 0.124 0.000 1.171 25 D CA -1.995 52.028 54.000 0.039 0.000 0.856 25 D CB 0.921 41.728 40.800 0.012 0.000 1.090 25 D HN 0.328 nan 8.370 nan 0.000 0.476 26 P HA 0.101 nan 4.420 nan 0.000 0.268 26 P C -0.563 176.753 177.300 0.027 0.000 1.204 26 P CA 0.024 63.228 63.100 0.173 0.000 0.768 26 P CB 0.530 32.312 31.700 0.137 0.000 0.842 27 L N 2.995 124.159 121.223 -0.099 0.000 2.325 27 L HA 0.428 4.753 4.340 -0.024 0.000 0.279 27 L C 1.141 178.042 176.870 0.052 0.000 1.054 27 L CA -0.942 53.794 54.840 -0.173 0.000 0.804 27 L CB 0.844 42.535 42.059 -0.615 0.000 1.200 27 L HN 0.332 nan 8.230 nan 0.000 0.436 28 R N 1.204 121.750 120.500 0.078 0.000 2.484 28 R HA 0.205 4.531 4.340 -0.024 0.000 0.293 28 R C 0.971 177.391 176.300 0.201 0.000 1.023 28 R CA 1.188 57.359 56.100 0.118 0.000 1.037 28 R CB 0.215 30.557 30.300 0.070 0.000 0.951 28 R HN 0.917 nan 8.270 nan 0.000 0.418 29 G N 2.737 111.637 108.800 0.166 0.000 2.179 29 G HA2 -0.305 3.640 3.960 -0.024 0.000 0.260 29 G HA3 -0.305 3.640 3.960 -0.024 0.000 0.260 29 G C -0.602 174.364 174.900 0.110 0.000 0.977 29 G CA 0.072 45.245 45.100 0.120 0.000 0.641 29 G HN 0.561 nan 8.290 nan 0.000 0.533 30 Y N 0.370 120.697 120.300 0.044 0.000 2.308 30 Y HA 0.624 5.160 4.550 -0.024 0.000 0.329 30 Y C 0.938 176.950 175.900 0.187 0.000 1.111 30 Y CA -0.763 57.381 58.100 0.072 0.000 1.179 30 Y CB 1.055 39.461 38.460 -0.091 0.000 1.201 30 Y HN 0.234 nan 8.280 nan 0.000 0.483 31 R N 3.349 124.046 120.500 0.327 0.000 2.343 31 R HA 0.254 4.579 4.340 -0.024 0.000 0.320 31 R C -0.757 175.773 176.300 0.384 0.000 0.956 31 R CA -0.691 55.589 56.100 0.301 0.000 0.836 31 R CB 0.810 31.205 30.300 0.159 0.000 1.151 31 R HN 0.765 nan 8.270 nan 0.000 0.450 32 Q N 3.646 123.675 119.800 0.381 0.000 2.297 32 Q HA 0.099 4.425 4.340 -0.024 0.000 0.267 32 Q C 0.429 176.449 176.000 0.032 0.000 1.006 32 Q CA -0.136 55.738 55.803 0.118 0.000 0.896 32 Q CB 1.211 30.044 28.738 0.159 0.000 1.186 32 Q HN 0.700 nan 8.270 nan 0.000 0.392 33 V N 2.180 122.054 119.914 -0.065 0.000 3.635 33 V HA 0.406 4.511 4.120 -0.024 0.000 0.266 33 V C -0.166 175.893 176.094 -0.058 0.000 1.316 33 V CA -0.138 62.143 62.300 -0.032 0.000 1.060 33 V CB 0.622 32.437 31.823 -0.013 0.000 0.820 33 V HN 0.534 nan 8.190 nan 0.000 0.447 34 L N 0.372 121.522 121.223 -0.123 0.000 2.545 34 L HA 0.783 5.108 4.340 -0.024 0.000 0.258 34 L C -1.383 175.409 176.870 -0.130 0.000 0.942 34 L CA -0.293 54.490 54.840 -0.095 0.000 0.855 34 L CB 2.418 44.417 42.059 -0.099 0.000 1.374 34 L HN -0.048 nan 8.230 nan 0.000 0.411 35 V N 3.279 123.177 119.914 -0.027 0.000 2.638 35 V HA 0.628 4.733 4.120 -0.024 0.000 0.306 35 V C -0.712 175.444 176.094 0.104 0.000 1.052 35 V CA -0.837 61.471 62.300 0.014 0.000 0.885 35 V CB 2.040 33.959 31.823 0.160 0.000 0.999 35 V HN 0.661 nan 8.190 nan 0.000 0.424 36 K N 3.010 123.424 120.400 0.023 0.000 2.371 36 K HA 0.578 4.884 4.320 -0.024 0.000 0.251 36 K C -1.817 174.808 176.600 0.042 0.000 0.934 36 K CA -0.577 55.779 56.287 0.115 0.000 0.798 36 K CB 2.725 35.239 32.500 0.023 0.000 1.204 36 K HN 0.560 nan 8.250 nan 0.000 0.427 37 W N 2.833 124.271 121.300 0.229 0.000 2.573 37 W HA 0.482 5.127 4.660 -0.025 0.000 0.326 37 W C -0.868 175.710 176.519 0.098 0.000 1.049 37 W CA -0.544 56.889 57.345 0.146 0.000 1.220 37 W CB 1.072 30.606 29.460 0.123 0.000 1.373 37 W HN 0.259 nan 8.180 nan 0.000 0.507 38 L N 3.743 125.136 121.223 0.283 0.000 2.333 38 L HA 0.831 5.156 4.340 -0.024 0.000 0.263 38 L C 0.023 176.928 176.870 0.059 0.000 1.014 38 L CA -1.274 53.648 54.840 0.137 0.000 0.820 38 L CB 1.466 43.568 42.059 0.071 0.000 1.352 38 L HN 0.272 nan 8.230 nan 0.000 0.421 39 V N -1.969 117.924 119.914 -0.035 0.000 3.126 39 V HA 0.693 4.798 4.120 -0.024 0.000 0.314 39 V C -0.485 175.592 176.094 -0.028 0.000 1.138 39 V CA -1.133 61.068 62.300 -0.165 0.000 1.034 39 V CB 1.957 33.576 31.823 -0.340 0.000 1.075 39 V HN 0.673 nan 8.190 nan 0.000 0.442 40 R N 0.443 120.928 120.500 -0.025 0.000 2.441 40 R HA 0.431 4.757 4.340 -0.024 0.000 0.284 40 R C -0.958 175.377 176.300 0.057 0.000 1.070 40 R CA -0.296 55.825 56.100 0.035 0.000 1.047 40 R CB 0.605 30.931 30.300 0.043 0.000 1.016 40 R HN 1.001 nan 8.270 nan 0.000 0.477 41 H N 0.174 119.252 119.070 0.014 0.000 2.607 41 H HA 0.207 4.750 4.556 -0.021 0.000 0.248 41 H C -0.071 175.267 175.328 0.017 0.000 1.355 41 H CA 0.264 56.323 56.048 0.019 0.000 1.524 41 H CB 0.703 30.481 29.762 0.027 0.000 1.563 41 H HN 1.001 nan 8.280 nan 0.000 0.509 42 G N 3.130 111.980 108.800 0.082 0.000 2.381 42 G HA2 -0.274 3.671 3.960 -0.024 0.000 0.281 42 G HA3 -0.274 3.671 3.960 -0.024 0.000 0.281 42 G C 0.776 175.718 174.900 0.069 0.000 0.984 42 G CA 1.141 46.286 45.100 0.076 0.000 1.339 42 G HN 1.469 nan 8.290 nan 0.000 0.485 43 S N -0.662 115.066 115.700 0.048 0.000 1.616 43 S HA -0.293 4.162 4.470 -0.024 0.000 0.237 43 S C 0.573 175.195 174.600 0.037 0.000 0.811 43 S CA 2.447 60.667 58.200 0.034 0.000 1.381 43 S CB -1.627 61.589 63.200 0.027 0.000 1.728 43 S HN 1.391 nan 8.310 nan 0.000 0.522 44 D N 2.519 122.949 120.400 0.050 0.000 2.264 44 D HA 0.610 5.236 4.640 -0.024 0.000 0.249 44 D C 0.347 176.683 176.300 0.059 0.000 1.070 44 D CA 0.730 54.755 54.000 0.043 0.000 0.912 44 D CB 1.631 42.451 40.800 0.033 0.000 1.193 44 D HN 0.697 nan 8.370 nan 0.000 0.427 45 S N 0.647 116.372 115.700 0.042 0.000 2.632 45 S HA 0.594 5.050 4.470 -0.024 0.000 0.267 45 S C -0.331 174.301 174.600 0.052 0.000 1.276 45 S CA -0.770 57.458 58.200 0.047 0.000 0.998 45 S CB 1.515 64.732 63.200 0.029 0.000 0.953 45 S HN 0.293 nan 8.310 nan 0.000 0.547 46 V N 1.010 120.963 119.914 0.065 0.000 2.808 46 V HA 0.493 4.599 4.120 -0.024 0.000 0.308 46 V C -0.474 175.664 176.094 0.074 0.000 1.099 46 V CA -0.467 61.873 62.300 0.066 0.000 0.920 46 V CB 2.183 34.055 31.823 0.082 0.000 1.014 46 V HN 1.131 nan 8.190 nan 0.000 0.425 47 T N 7.379 121.973 114.554 0.066 0.000 2.814 47 T HA 0.299 4.635 4.350 -0.024 0.000 0.297 47 T C 1.177 175.939 174.700 0.102 0.000 0.956 47 T CA 0.590 62.739 62.100 0.082 0.000 1.123 47 T CB 0.562 69.463 68.868 0.056 0.000 0.902 47 T HN 0.740 nan 8.240 nan 0.000 0.528 48 I N 0.147 120.784 120.570 0.110 0.000 4.035 48 I HA 0.562 4.717 4.170 -0.024 0.000 0.321 48 I C -0.052 176.144 176.117 0.132 0.000 1.289 48 I CA -0.114 61.205 61.300 0.032 0.000 1.236 48 I CB 0.494 38.310 38.000 -0.306 0.000 1.076 48 I HN 0.448 nan 8.210 nan 0.000 0.418 49 F N 2.163 122.153 119.950 0.066 0.000 2.615 49 F HA 0.698 5.210 4.527 -0.025 0.000 0.312 49 F C -2.143 173.743 175.800 0.143 0.000 1.119 49 F CA -1.086 56.976 58.000 0.103 0.000 0.979 49 F CB 2.082 41.152 39.000 0.116 0.000 1.266 49 F HN -0.073 nan 8.300 nan 0.000 0.444 50 L N 6.096 126.877 121.223 -0.737 0.000 2.436 50 L HA 0.639 4.964 4.340 -0.024 0.000 0.268 50 L C -1.588 174.863 176.870 -0.698 0.000 0.974 50 L CA -0.466 54.120 54.840 -0.423 0.000 0.826 50 L CB 1.959 43.945 42.059 -0.122 0.000 1.291 50 L HN 0.781 nan 8.230 nan 0.000 0.406 51 R N 3.221 123.562 120.500 -0.264 0.000 2.437 51 R HA 0.666 4.992 4.340 -0.024 0.000 0.310 51 R C -1.431 174.880 176.300 0.019 0.000 0.955 51 R CA -0.308 55.742 56.100 -0.084 0.000 0.851 51 R CB 1.057 31.473 30.300 0.193 0.000 1.161 51 R HN 0.902 nan 8.270 nan 0.000 0.446 52 D N 1.323 121.750 120.400 0.045 0.000 2.958 52 D HA 0.041 4.667 4.640 -0.024 0.000 0.306 52 D C 0.431 176.766 176.300 0.059 0.000 1.226 52 D CA -0.280 53.753 54.000 0.055 0.000 1.032 52 D CB 0.205 41.039 40.800 0.057 0.000 1.400 52 D HN 0.317 nan 8.370 nan 0.000 0.587 53 S N -1.605 114.125 115.700 0.051 0.000 2.474 53 S HA -0.097 4.358 4.470 -0.024 0.000 0.235 53 S C 1.423 176.053 174.600 0.050 0.000 0.997 53 S CA 1.451 59.677 58.200 0.043 0.000 0.949 53 S CB -1.199 62.019 63.200 0.031 0.000 0.766 53 S HN 0.735 nan 8.310 nan 0.000 0.517 54 T N -2.301 112.310 114.554 0.095 0.000 3.145 54 T HA 0.589 4.924 4.350 -0.024 0.000 0.255 54 T C 1.058 175.779 174.700 0.034 0.000 1.039 54 T CA 0.241 62.402 62.100 0.103 0.000 0.928 54 T CB -0.200 68.756 68.868 0.147 0.000 1.029 54 T HN 1.129 nan 8.240 nan 0.000 0.554 55 G N 1.258 110.025 108.800 -0.055 0.000 2.451 55 G HA2 -0.059 3.887 3.960 -0.024 0.000 0.208 55 G HA3 -0.059 3.887 3.960 -0.024 0.000 0.208 55 G C -1.810 172.779 174.900 -0.518 0.000 1.248 55 G CA -0.502 44.468 45.100 -0.216 0.000 0.989 55 G HN 0.422 nan 8.290 nan 0.000 0.559 56 D N 1.356 121.429 120.400 -0.545 0.000 2.193 56 D HA 0.646 5.271 4.640 -0.024 0.000 0.244 56 D C -0.262 175.576 176.300 -0.770 0.000 1.064 56 D CA -0.020 53.639 54.000 -0.568 0.000 0.845 56 D CB 0.736 41.474 40.800 -0.103 0.000 1.148 56 D HN 0.444 nan 8.370 nan 0.000 0.464 57 H N 2.168 121.005 119.070 -0.389 0.000 2.658 57 H HA 0.443 4.984 4.556 -0.025 0.000 0.337 57 H C -0.319 174.881 175.328 -0.213 0.000 1.009 57 H CA -0.451 55.454 56.048 -0.237 0.000 1.231 57 H CB 1.287 30.924 29.762 -0.207 0.000 1.508 57 H HN 0.265 nan 8.280 nan 0.000 0.517 58 I N 3.700 124.297 120.570 0.045 0.000 2.537 58 I HA 0.041 4.196 4.170 -0.024 0.000 0.276 58 I C 1.383 177.570 176.117 0.116 0.000 1.063 58 I CA -0.266 61.100 61.300 0.109 0.000 1.144 58 I CB 1.430 39.527 38.000 0.161 0.000 1.252 58 I HN 0.563 nan 8.210 nan 0.000 0.480 59 Q N 3.704 123.568 119.800 0.106 0.000 2.230 59 Q HA 0.002 4.328 4.340 -0.024 0.000 0.202 59 Q C 0.189 176.250 176.000 0.102 0.000 0.963 59 Q CA 0.656 56.510 55.803 0.085 0.000 0.866 59 Q CB -0.008 28.760 28.738 0.050 0.000 0.931 59 Q HN 0.622 nan 8.270 nan 0.000 0.452 60 Q N 0.403 120.301 119.800 0.164 0.000 2.288 60 Q HA 0.372 4.698 4.340 -0.024 0.000 0.258 60 Q C 0.579 176.648 176.000 0.115 0.000 0.957 60 Q CA 0.025 55.916 55.803 0.148 0.000 0.919 60 Q CB 1.449 30.328 28.738 0.235 0.000 1.185 60 Q HN 0.325 nan 8.270 nan 0.000 0.408 61 A N 4.393 127.243 122.820 0.049 0.000 1.927 61 A HA -0.286 4.019 4.320 -0.024 0.000 0.220 61 A C 1.856 179.441 177.584 0.001 0.000 1.185 61 A CA 2.113 54.167 52.037 0.028 0.000 0.639 61 A CB -0.431 18.574 19.000 0.008 0.000 0.820 61 A HN 0.856 nan 8.150 nan 0.000 0.451 62 K N -2.308 118.043 120.400 -0.082 0.000 2.362 62 K HA -0.113 4.192 4.320 -0.024 0.000 0.200 62 K C 1.105 177.583 176.600 -0.203 0.000 1.046 62 K CA 1.504 57.679 56.287 -0.186 0.000 0.952 62 K CB -0.327 31.988 32.500 -0.309 0.000 0.753 62 K HN 0.509 nan 8.250 nan 0.000 0.466 63 Y N 1.318 121.655 120.300 0.061 0.000 2.481 63 Y HA 0.256 4.791 4.550 -0.025 0.000 0.258 63 Y C 0.354 176.289 175.900 0.059 0.000 1.103 63 Y CA -0.594 57.547 58.100 0.067 0.000 1.287 63 Y CB 0.383 38.899 38.460 0.095 0.000 1.108 63 Y HN -0.160 nan 8.280 nan 0.000 0.529 64 R N 0.636 121.244 120.500 0.181 0.000 2.370 64 R HA 0.314 4.639 4.340 -0.024 0.000 0.309 64 R C 1.057 177.410 176.300 0.087 0.000 1.059 64 R CA 0.942 57.117 56.100 0.125 0.000 0.981 64 R CB -0.082 30.270 30.300 0.088 0.000 0.972 64 R HN 0.513 nan 8.270 nan 0.000 0.437 65 G N 2.692 111.539 108.800 0.078 0.000 2.194 65 G HA2 -0.286 3.660 3.960 -0.024 0.000 0.236 65 G HA3 -0.286 3.660 3.960 -0.024 0.000 0.236 65 G C 0.848 175.778 174.900 0.050 0.000 0.987 65 G CA -0.112 45.019 45.100 0.051 0.000 0.635 65 G HN 0.611 nan 8.290 nan 0.000 0.520 66 R N -0.769 119.779 120.500 0.080 0.000 2.419 66 R HA 0.416 4.742 4.340 -0.024 0.000 0.235 66 R C 0.471 176.800 176.300 0.049 0.000 0.899 66 R CA 0.056 56.199 56.100 0.072 0.000 1.048 66 R CB 0.657 31.032 30.300 0.126 0.000 1.182 66 R HN 0.362 nan 8.270 nan 0.000 0.544 67 L N 1.385 122.638 121.223 0.049 0.000 2.346 67 L HA 0.486 4.811 4.340 -0.024 0.000 0.276 67 L C -0.588 176.249 176.870 -0.054 0.000 1.006 67 L CA -0.712 54.108 54.840 -0.035 0.000 0.817 67 L CB 2.103 44.144 42.059 -0.029 0.000 1.272 67 L HN -0.168 nan 8.230 nan 0.000 0.421 68 K N 2.535 122.843 120.400 -0.155 0.000 2.507 68 K HA 0.625 4.930 4.320 -0.024 0.000 0.251 68 K C -1.802 174.629 176.600 -0.283 0.000 0.943 68 K CA -0.530 55.672 56.287 -0.141 0.000 0.794 68 K CB 2.483 34.937 32.500 -0.077 0.000 1.188 68 K HN 0.347 nan 8.250 nan 0.000 0.428 69 V N 2.958 122.676 119.914 -0.327 0.000 2.435 69 V HA 0.254 4.360 4.120 -0.024 0.000 0.290 69 V C -0.086 175.964 176.094 -0.073 0.000 1.030 69 V CA -0.753 61.328 62.300 -0.365 0.000 0.881 69 V CB 1.718 33.075 31.823 -0.776 0.000 0.983 69 V HN 0.900 nan 8.190 nan 0.000 0.445 70 S N 3.666 119.348 115.700 -0.031 0.000 2.558 70 S HA 0.055 4.510 4.470 -0.024 0.000 0.291 70 S C 0.900 175.573 174.600 0.123 0.000 1.306 70 S CA 0.097 58.318 58.200 0.035 0.000 1.056 70 S CB -0.032 63.166 63.200 -0.004 0.000 0.836 70 S HN 1.053 nan 8.310 nan 0.000 0.504 71 H N 0.759 119.834 119.070 0.008 0.000 3.771 71 H HA 0.324 4.866 4.556 -0.025 0.000 0.260 71 H C 0.633 175.972 175.328 0.019 0.000 1.158 71 H CA -0.237 55.828 56.048 0.029 0.000 1.170 71 H CB -0.073 29.714 29.762 0.042 0.000 1.539 71 H HN 0.490 nan 8.280 nan 0.000 0.634 72 K N 1.143 121.275 120.400 -0.447 0.000 2.137 72 K HA 0.172 4.478 4.320 -0.024 0.000 0.202 72 K C 0.332 176.843 176.600 -0.148 0.000 1.052 72 K CA 0.566 56.637 56.287 -0.360 0.000 0.961 72 K CB 0.865 33.140 32.500 -0.374 0.000 0.741 72 K HN -0.045 nan 8.250 nan 0.000 0.452 73 V N 4.134 123.980 119.914 -0.113 0.000 2.364 73 V HA 0.162 4.267 4.120 -0.024 0.000 0.272 73 V C -2.387 173.663 176.094 -0.074 0.000 1.036 73 V CA -2.083 60.169 62.300 -0.080 0.000 0.880 73 V CB 0.943 32.720 31.823 -0.077 0.000 0.991 73 V HN 0.067 nan 8.190 nan 0.000 0.460 74 P HA 0.240 nan 4.420 nan 0.000 0.265 74 P C 1.000 178.173 177.300 -0.212 0.000 1.193 74 P CA 1.178 64.236 63.100 -0.071 0.000 0.765 74 P CB 0.630 32.318 31.700 -0.019 0.000 0.823 75 G N 1.827 110.393 108.800 -0.389 0.000 2.225 75 G HA2 -0.209 3.736 3.960 -0.024 0.000 0.254 75 G HA3 -0.209 3.736 3.960 -0.024 0.000 0.254 75 G C 0.041 174.641 174.900 -0.500 0.000 0.988 75 G CA 0.013 44.504 45.100 -1.015 0.000 0.625 75 G HN 0.649 nan 8.290 nan 0.000 0.527 76 D N 0.905 121.190 120.400 -0.190 0.000 2.412 76 D HA 0.482 5.108 4.640 -0.024 0.000 0.224 76 D C 1.115 177.438 176.300 0.038 0.000 1.093 76 D CA 0.185 54.155 54.000 -0.051 0.000 0.850 76 D CB 1.128 41.901 40.800 -0.046 0.000 1.046 76 D HN 0.732 nan 8.370 nan 0.000 0.507 77 V N 1.317 121.307 119.914 0.127 0.000 2.887 77 V HA 0.367 4.473 4.120 -0.024 0.000 0.370 77 V C 0.428 176.715 176.094 0.321 0.000 1.322 77 V CA -0.726 61.700 62.300 0.211 0.000 1.267 77 V CB -0.265 31.703 31.823 0.241 0.000 1.344 77 V HN 0.262 nan 8.190 nan 0.000 0.573 78 S N 2.062 117.874 115.700 0.185 0.000 2.568 78 S HA 0.511 4.967 4.470 -0.024 0.000 0.282 78 S C -0.326 174.199 174.600 -0.125 0.000 1.338 78 S CA 0.005 58.285 58.200 0.134 0.000 1.045 78 S CB 1.406 64.622 63.200 0.027 0.000 0.873 78 S HN 0.602 nan 8.310 nan 0.000 0.516 79 L N 3.138 124.072 121.223 -0.482 0.000 2.282 79 L HA 0.446 4.771 4.340 -0.024 0.000 0.288 79 L C -0.230 176.310 176.870 -0.551 0.000 1.033 79 L CA 0.023 54.332 54.840 -0.884 0.000 0.807 79 L CB 1.238 42.180 42.059 -1.860 0.000 1.209 79 L HN 0.689 nan 8.230 nan 0.000 0.423 80 Q N 4.659 124.217 119.800 -0.404 0.000 2.293 80 Q HA 0.620 4.946 4.340 -0.024 0.000 0.261 80 Q C -1.465 174.389 176.000 -0.244 0.000 0.960 80 Q CA -0.505 55.136 55.803 -0.270 0.000 0.882 80 Q CB 1.422 30.055 28.738 -0.175 0.000 1.275 80 Q HN 0.741 nan 8.270 nan 0.000 0.445 81 I N 3.446 123.895 120.570 -0.201 0.000 2.406 81 I HA 0.318 4.473 4.170 -0.024 0.000 0.290 81 I C -0.285 175.788 176.117 -0.073 0.000 0.999 81 I CA -0.695 60.529 61.300 -0.125 0.000 1.124 81 I CB 1.703 39.627 38.000 -0.126 0.000 1.289 81 I HN 0.603 nan 8.210 nan 0.000 0.441 82 N N 4.566 123.244 118.700 -0.036 0.000 2.438 82 N HA 0.183 4.909 4.740 -0.024 0.000 0.282 82 N C -0.705 174.796 175.510 -0.015 0.000 1.037 82 N CA -0.043 52.989 53.050 -0.029 0.000 0.942 82 N CB 0.876 39.350 38.487 -0.021 0.000 1.136 82 N HN 0.711 nan 8.380 nan 0.000 0.481 83 T N 2.218 116.751 114.554 -0.035 0.000 3.318 83 T HA -0.160 4.176 4.350 -0.024 0.000 0.428 83 T C 0.180 174.873 174.700 -0.011 0.000 0.768 83 T CA 0.168 62.238 62.100 -0.050 0.000 2.218 83 T CB -1.557 67.276 68.868 -0.057 0.000 1.689 83 T HN 0.493 nan 8.240 nan 0.000 0.671 84 L N 1.664 122.890 121.223 0.005 0.000 2.499 84 L HA 0.114 4.439 4.340 -0.024 0.000 0.273 84 L C 1.259 178.232 176.870 0.172 0.000 1.195 84 L CA 0.415 55.303 54.840 0.080 0.000 0.882 84 L CB 0.383 42.494 42.059 0.087 0.000 1.133 84 L HN 0.528 nan 8.230 nan 0.000 0.483 85 Q N 2.405 122.324 119.800 0.197 0.000 2.214 85 Q HA 0.244 4.570 4.340 -0.024 0.000 0.251 85 Q C 0.689 176.832 176.000 0.239 0.000 0.936 85 Q CA -0.946 55.015 55.803 0.264 0.000 0.894 85 Q CB 1.835 30.668 28.738 0.160 0.000 1.252 85 Q HN 0.564 nan 8.270 nan 0.000 0.448 86 M N 0.734 120.446 119.600 0.187 0.000 2.149 86 M HA -0.155 4.311 4.480 -0.024 0.000 0.261 86 M C 0.628 176.948 176.300 0.034 0.000 1.064 86 M CA 1.545 56.853 55.300 0.014 0.000 1.102 86 M CB -0.688 31.832 32.600 -0.134 0.000 1.369 86 M HN 0.618 nan 8.290 nan 0.000 0.408 87 D N 0.477 120.909 120.400 0.053 0.000 2.371 87 D HA -0.081 4.545 4.640 -0.024 0.000 0.221 87 D C 1.147 177.495 176.300 0.081 0.000 0.986 87 D CA 0.598 54.621 54.000 0.039 0.000 0.899 87 D CB -0.223 40.592 40.800 0.024 0.000 0.902 87 D HN 0.331 nan 8.370 nan 0.000 0.530 88 D N 0.434 120.915 120.400 0.135 0.000 2.347 88 D HA -0.025 4.600 4.640 -0.024 0.000 0.215 88 D C 0.517 176.956 176.300 0.233 0.000 0.976 88 D CA 0.188 54.324 54.000 0.226 0.000 0.884 88 D CB 0.160 41.102 40.800 0.236 0.000 0.915 88 D HN 0.195 nan 8.370 nan 0.000 0.526 89 R N 1.463 122.039 120.500 0.126 0.000 2.502 89 R HA 0.137 4.463 4.340 -0.024 0.000 0.292 89 R C 0.369 176.713 176.300 0.074 0.000 0.998 89 R CA 0.515 56.668 56.100 0.088 0.000 1.056 89 R CB 0.275 30.586 30.300 0.019 0.000 0.939 89 R HN 0.016 nan 8.270 nan 0.000 0.411 90 N N 0.618 119.369 118.700 0.086 0.000 3.501 90 N HA 0.080 4.806 4.740 -0.024 0.000 0.235 90 N C -1.799 173.671 175.510 -0.066 0.000 1.442 90 N CA -0.792 52.242 53.050 -0.027 0.000 0.872 90 N CB 0.891 39.284 38.487 -0.156 0.000 1.414 90 N HN 0.489 nan 8.380 nan 0.000 0.485 91 H N 0.286 119.384 119.070 0.048 0.000 2.517 91 H HA 0.399 4.941 4.556 -0.024 0.000 0.317 91 H C -0.771 174.580 175.328 0.038 0.000 1.080 91 H CA 0.041 56.160 56.048 0.119 0.000 1.301 91 H CB 0.550 30.354 29.762 0.070 0.000 1.425 91 H HN 0.273 nan 8.280 nan 0.000 0.471 92 Y N 1.571 122.011 120.300 0.233 0.000 2.341 92 Y HA 0.323 4.857 4.550 -0.027 0.000 0.337 92 Y C 0.325 176.380 175.900 0.260 0.000 1.014 92 Y CA -0.703 57.564 58.100 0.278 0.000 1.111 92 Y CB 1.694 40.361 38.460 0.345 0.000 1.194 92 Y HN 0.535 nan 8.280 nan 0.000 0.462 93 T N 2.865 117.589 114.554 0.282 0.000 2.797 93 T HA 0.274 4.610 4.350 -0.024 0.000 0.279 93 T C -1.067 173.522 174.700 -0.184 0.000 0.991 93 T CA -0.505 61.633 62.100 0.064 0.000 0.979 93 T CB 0.792 69.671 68.868 0.018 0.000 0.943 93 T HN 0.726 nan 8.240 nan 0.000 0.444 94 C N 4.092 123.059 119.300 -0.556 0.000 2.303 94 C HA 0.612 5.057 4.460 -0.024 0.000 0.326 94 C C -0.048 174.640 174.990 -0.502 0.000 1.285 94 C CA -0.509 57.884 59.018 -1.042 0.000 1.675 94 C CB -0.412 26.378 27.740 -1.582 0.000 2.289 94 C HN 0.988 nan 8.230 nan 0.000 0.512 95 E N 4.532 124.487 120.200 -0.409 0.000 2.191 95 E HA 0.642 4.978 4.350 -0.024 0.000 0.263 95 E C -1.553 174.865 176.600 -0.303 0.000 0.881 95 E CA -0.367 55.873 56.400 -0.265 0.000 0.757 95 E CB 1.737 31.332 29.700 -0.175 0.000 1.147 95 E HN 0.620 nan 8.360 nan 0.000 0.414 96 V N 3.282 122.965 119.914 -0.385 0.000 2.604 96 V HA 0.438 4.544 4.120 -0.024 0.000 0.305 96 V C -0.222 175.388 176.094 -0.806 0.000 1.043 96 V CA -0.676 61.234 62.300 -0.650 0.000 0.888 96 V CB 2.057 33.340 31.823 -0.900 0.000 0.995 96 V HN 0.720 nan 8.190 nan 0.000 0.429 97 T N 4.063 118.178 114.554 -0.731 0.000 2.829 97 T HA 0.559 4.894 4.350 -0.024 0.000 0.280 97 T C -1.001 173.369 174.700 -0.550 0.000 0.999 97 T CA -0.326 61.487 62.100 -0.479 0.000 0.983 97 T CB 1.007 69.739 68.868 -0.226 0.000 0.968 97 T HN 0.588 nan 8.240 nan 0.000 0.446 98 W N 1.577 122.865 121.300 -0.020 0.000 2.761 98 W HA 0.460 5.106 4.660 -0.024 0.000 0.340 98 W C -0.073 176.434 176.519 -0.020 0.000 1.072 98 W CA -0.807 56.556 57.345 0.029 0.000 1.215 98 W CB 1.847 31.403 29.460 0.159 0.000 1.420 98 W HN 0.511 nan 8.180 nan 0.000 0.519 99 Q N 1.520 121.442 119.800 0.204 0.000 2.256 99 Q HA 0.320 4.646 4.340 -0.024 0.000 0.254 99 Q C 0.338 176.295 176.000 -0.072 0.000 0.916 99 Q CA 0.088 55.923 55.803 0.053 0.000 0.932 99 Q CB 1.469 30.226 28.738 0.031 0.000 1.207 99 Q HN 0.467 nan 8.270 nan 0.000 0.426 100 T N 0.347 114.773 114.554 -0.213 0.000 2.912 100 T HA 0.428 4.763 4.350 -0.024 0.000 0.280 100 T C -1.941 172.550 174.700 -0.348 0.000 0.989 100 T CA -1.837 59.929 62.100 -0.557 0.000 0.995 100 T CB 0.989 69.585 68.868 -0.452 0.000 1.077 100 T HN 0.408 nan 8.240 nan 0.000 0.531 101 P HA -0.030 nan 4.420 nan 0.000 0.218 101 P C 0.821 178.063 177.300 -0.098 0.000 1.148 101 P CA 0.962 63.962 63.100 -0.166 0.000 0.822 101 P CB 0.038 31.669 31.700 -0.115 0.000 0.784 102 D N -1.959 118.385 120.400 -0.093 0.000 2.340 102 D HA 0.085 4.711 4.640 -0.024 0.000 0.220 102 D C 1.347 177.623 176.300 -0.041 0.000 1.039 102 D CA 0.835 54.807 54.000 -0.046 0.000 0.866 102 D CB -0.034 40.754 40.800 -0.020 0.000 0.913 102 D HN 0.150 nan 8.370 nan 0.000 0.523 103 G N 1.607 110.371 108.800 -0.059 0.000 2.157 103 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.248 103 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.248 103 G C 0.389 175.269 174.900 -0.034 0.000 0.979 103 G CA -0.045 45.030 45.100 -0.041 0.000 0.650 103 G HN 0.274 nan 8.290 nan 0.000 0.529 104 N N 0.245 118.920 118.700 -0.040 0.000 2.434 104 N HA 0.521 5.246 4.740 -0.024 0.000 0.266 104 N C 0.127 175.619 175.510 -0.030 0.000 1.223 104 N CA -0.056 52.977 53.050 -0.028 0.000 0.972 104 N CB 0.482 38.957 38.487 -0.019 0.000 1.207 104 N HN 0.403 nan 8.380 nan 0.000 0.525 105 Q N 0.364 120.153 119.800 -0.018 0.000 2.331 105 Q HA 0.499 4.824 4.340 -0.024 0.000 0.267 105 Q C -1.040 174.954 176.000 -0.010 0.000 1.006 105 Q CA -0.945 54.858 55.803 -0.001 0.000 0.818 105 Q CB 1.949 30.686 28.738 -0.003 0.000 1.276 105 Q HN 0.487 nan 8.270 nan 0.000 0.450 106 V N 0.427 120.355 119.914 0.024 0.000 2.823 106 V HA 0.734 4.840 4.120 -0.024 0.000 0.312 106 V C -0.723 175.437 176.094 0.110 0.000 1.072 106 V CA -0.829 61.468 62.300 -0.006 0.000 0.937 106 V CB 1.862 33.554 31.823 -0.219 0.000 1.013 106 V HN 0.680 nan 8.190 nan 0.000 0.430 107 I N 3.868 124.471 120.570 0.055 0.000 2.465 107 I HA 0.693 4.849 4.170 -0.024 0.000 0.291 107 I C -0.302 175.860 176.117 0.075 0.000 1.014 107 I CA -0.736 60.577 61.300 0.023 0.000 1.093 107 I CB 2.051 40.028 38.000 -0.038 0.000 1.267 107 I HN 0.569 nan 8.210 nan 0.000 0.431 108 R N 3.961 124.518 120.500 0.094 0.000 2.740 108 R HA 0.594 4.920 4.340 -0.024 0.000 0.282 108 R C -1.540 174.747 176.300 -0.022 0.000 0.969 108 R CA -0.840 55.316 56.100 0.094 0.000 0.918 108 R CB 2.250 32.690 30.300 0.233 0.000 1.175 108 R HN 0.733 nan 8.270 nan 0.000 0.464 109 D N 0.211 120.597 120.400 -0.023 0.000 2.596 109 D HA 0.512 5.137 4.640 -0.024 0.000 0.234 109 D C -0.741 175.535 176.300 -0.041 0.000 1.181 109 D CA -0.800 53.158 54.000 -0.070 0.000 0.856 109 D CB 1.648 42.399 40.800 -0.082 0.000 1.498 109 D HN -0.011 nan 8.370 nan 0.000 0.446 110 K N 0.283 120.643 120.400 -0.066 0.000 2.512 110 K HA 0.579 4.884 4.320 -0.024 0.000 0.263 110 K C -0.882 175.717 176.600 -0.001 0.000 0.966 110 K CA -0.561 55.715 56.287 -0.018 0.000 0.851 110 K CB 2.361 34.861 32.500 -0.000 0.000 1.395 110 K HN 0.571 nan 8.250 nan 0.000 0.440 111 I N 2.434 123.036 120.570 0.054 0.000 2.433 111 I HA 0.424 4.580 4.170 -0.024 0.000 0.292 111 I C -0.648 175.574 176.117 0.175 0.000 1.001 111 I CA -1.028 60.342 61.300 0.117 0.000 1.119 111 I CB 1.288 39.340 38.000 0.086 0.000 1.289 111 I HN 0.348 nan 8.210 nan 0.000 0.438 112 I N 5.105 125.833 120.570 0.263 0.000 2.466 112 I HA 0.258 4.413 4.170 -0.024 0.000 0.289 112 I C 0.020 176.312 176.117 0.292 0.000 1.026 112 I CA -0.425 61.026 61.300 0.252 0.000 1.078 112 I CB 1.800 39.947 38.000 0.246 0.000 1.249 112 I HN 0.532 nan 8.210 nan 0.000 0.429 113 E N 5.529 125.861 120.200 0.220 0.000 2.316 113 E HA 0.347 4.682 4.350 -0.024 0.000 0.275 113 E C -1.347 175.276 176.600 0.037 0.000 1.029 113 E CA -0.653 55.782 56.400 0.057 0.000 0.871 113 E CB 1.073 30.770 29.700 -0.004 0.000 1.022 113 E HN 0.478 nan 8.360 nan 0.000 0.418 114 L N 5.432 126.681 121.223 0.044 0.000 2.287 114 L HA 0.404 4.729 4.340 -0.024 0.000 0.287 114 L C -0.775 176.094 176.870 -0.001 0.000 1.022 114 L CA -0.237 54.602 54.840 -0.002 0.000 0.814 114 L CB 1.085 43.106 42.059 -0.063 0.000 1.217 114 L HN 0.520 nan 8.230 nan 0.000 0.420 115 R N 3.679 124.171 120.500 -0.014 0.000 2.668 115 R HA 0.767 5.092 4.340 -0.024 0.000 0.279 115 R C -1.363 174.941 176.300 0.006 0.000 0.976 115 R CA -1.024 55.072 56.100 -0.008 0.000 0.978 115 R CB 2.110 32.404 30.300 -0.010 0.000 1.133 115 R HN 0.436 nan 8.270 nan 0.000 0.484 116 V N 2.765 122.687 119.914 0.013 0.000 2.407 116 V HA 0.389 4.494 4.120 -0.024 0.000 0.291 116 V C -0.080 176.029 176.094 0.026 0.000 1.018 116 V CA -0.760 61.564 62.300 0.040 0.000 0.842 116 V CB 1.531 33.394 31.823 0.067 0.000 0.996 116 V HN 0.616 nan 8.190 nan 0.000 0.426 117 R N 3.654 124.185 120.500 0.051 0.000 2.532 117 R HA 0.567 4.893 4.340 -0.024 0.000 0.295 117 R C -0.265 176.093 176.300 0.097 0.000 0.968 117 R CA -0.702 55.423 56.100 0.041 0.000 0.916 117 R CB 1.626 31.947 30.300 0.035 0.000 1.124 117 R HN 0.677 nan 8.270 nan 0.000 0.463 118 K N 0.000 120.438 120.400 0.064 0.000 2.780 118 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 118 K CA 0.000 56.376 56.287 0.148 0.000 0.838 118 K CB 0.000 32.527 32.500 0.045 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543