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 2b2w_1_A DATA FIRST_RESID 11 DATA SEQUENCE EEFETIERFM DCRIGRKGAT GATTTIYAVE ADGDPNAGFE KNKEPGEIQY DATA SEQUENCE LIKWKGWSHI HNTWETEETL KQQNVRGMKK LDNYKKKDQE TKRWLKNASP DATA SEQUENCE EDVEYYNCQQ ELTDDLHKQY QIVGRIIAHS NQKSAAGYPD YYCKWQGLPY DATA SEQUENCE SECSWEDGAL ISKKFQACID EYFSRKK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.585 176.600 -0.025 0.000 1.382 11 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 11 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 12 E N -1.500 118.640 120.200 -0.101 0.000 4.071 12 E HA -0.023 4.262 4.350 -0.109 0.000 0.355 12 E C 0.141 176.397 176.600 -0.574 0.000 0.653 12 E CA 1.905 58.134 56.400 -0.286 0.000 1.298 12 E CB -2.465 27.076 29.700 -0.265 0.000 1.712 12 E HN 1.830 nan 8.360 nan 0.000 0.416 13 F N -0.729 119.230 119.950 0.016 0.000 2.654 13 F HA 0.610 5.071 4.527 -0.109 0.000 0.308 13 F C 0.082 175.897 175.800 0.025 0.000 1.108 13 F CA -1.146 56.859 58.000 0.009 0.000 0.957 13 F CB 2.007 41.017 39.000 0.017 0.000 1.309 13 F HN 0.015 nan 8.300 nan 0.000 0.446 14 E N 0.696 121.025 120.200 0.215 0.000 2.374 14 E HA 0.449 4.733 4.350 -0.109 0.000 0.260 14 E C -0.682 176.068 176.600 0.251 0.000 1.101 14 E CA -0.020 56.456 56.400 0.127 0.000 0.907 14 E CB 1.087 30.636 29.700 -0.253 0.000 1.014 14 E HN 0.488 nan 8.360 nan 0.000 0.427 15 T N 1.552 116.302 114.554 0.326 0.000 2.848 15 T HA 0.443 4.728 4.350 -0.109 0.000 0.285 15 T C 0.483 175.338 174.700 0.257 0.000 0.995 15 T CA -0.604 61.653 62.100 0.262 0.000 0.970 15 T CB 0.691 69.661 68.868 0.169 0.000 0.976 15 T HN 0.235 nan 8.240 nan 0.000 0.441 16 I N 2.957 123.565 120.570 0.063 0.000 2.587 16 I HA 0.082 4.187 4.170 -0.109 0.000 0.284 16 I C 1.547 177.552 176.117 -0.187 0.000 1.134 16 I CA 0.256 61.398 61.300 -0.263 0.000 1.410 16 I CB 0.754 38.550 38.000 -0.339 0.000 1.392 16 I HN 0.832 nan 8.210 nan 0.000 0.545 17 E N 6.579 126.622 120.200 -0.261 0.000 2.206 17 E HA 0.177 4.462 4.350 -0.109 0.000 0.195 17 E C 0.600 177.086 176.600 -0.190 0.000 0.935 17 E CA 0.165 56.471 56.400 -0.157 0.000 0.875 17 E CB 0.776 30.405 29.700 -0.119 0.000 0.841 17 E HN 0.531 nan 8.360 nan 0.000 0.477 18 R N -0.492 119.802 120.500 -0.343 0.000 2.629 18 R HA 0.227 4.502 4.340 -0.109 0.000 0.266 18 R C -1.825 174.180 176.300 -0.493 0.000 1.051 18 R CA -0.592 55.348 56.100 -0.266 0.000 0.895 18 R CB 1.004 31.219 30.300 -0.141 0.000 1.246 18 R HN -0.024 nan 8.270 nan 0.000 0.459 19 F N 3.935 123.699 119.950 -0.311 0.000 2.390 19 F HA 0.224 4.684 4.527 -0.112 0.000 0.361 19 F C 1.506 177.129 175.800 -0.296 0.000 1.124 19 F CA -0.326 57.406 58.000 -0.447 0.000 1.149 19 F CB 1.175 39.713 39.000 -0.769 0.000 1.160 19 F HN 0.345 nan 8.300 nan 0.000 0.501 20 M N 0.537 119.996 119.600 -0.235 0.000 2.486 20 M HA 0.134 4.549 4.480 -0.109 0.000 0.264 20 M C 0.014 176.293 176.300 -0.035 0.000 1.125 20 M CA 0.798 55.995 55.300 -0.172 0.000 1.144 20 M CB -0.521 31.922 32.600 -0.263 0.000 1.353 20 M HN 0.459 nan 8.290 nan 0.000 0.466 21 D N -1.899 118.466 120.400 -0.058 0.000 2.713 21 D HA 0.347 4.922 4.640 -0.109 0.000 0.306 21 D C -1.812 174.634 176.300 0.243 0.000 1.299 21 D CA -0.387 53.686 54.000 0.122 0.000 0.823 21 D CB 2.194 43.065 40.800 0.118 0.000 1.353 21 D HN 0.100 nan 8.370 nan 0.000 0.447 22 C N 1.045 120.590 119.300 0.408 0.000 2.985 22 C HA 0.960 5.354 4.460 -0.109 0.000 0.314 22 C C -1.450 173.715 174.990 0.292 0.000 1.215 22 C CA -0.254 58.997 59.018 0.388 0.000 1.414 22 C CB 0.919 28.886 27.740 0.377 0.000 1.842 22 C HN 0.766 nan 8.230 nan 0.000 0.477 23 R N 3.784 124.340 120.500 0.094 0.000 2.741 23 R HA 0.687 4.961 4.340 -0.109 0.000 0.274 23 R C -2.143 174.050 176.300 -0.178 0.000 1.029 23 R CA -0.833 55.210 56.100 -0.095 0.000 0.880 23 R CB 0.841 30.925 30.300 -0.361 0.000 1.264 23 R HN 0.616 nan 8.270 nan 0.000 0.465 24 I N 1.404 121.889 120.570 -0.141 0.000 2.382 24 I HA 0.528 4.632 4.170 -0.109 0.000 0.285 24 I C -0.082 175.909 176.117 -0.210 0.000 1.007 24 I CA -0.522 60.707 61.300 -0.119 0.000 1.142 24 I CB 1.894 39.904 38.000 0.015 0.000 1.289 24 I HN 0.874 nan 8.210 nan 0.000 0.453 25 G N 5.108 113.598 108.800 -0.516 0.000 3.015 25 G HA2 0.484 4.379 3.960 -0.109 0.000 0.281 25 G HA3 0.484 4.379 3.960 -0.109 0.000 0.281 25 G C -0.940 173.140 174.900 -1.367 0.000 1.386 25 G CA -0.870 43.564 45.100 -1.110 0.000 0.959 25 G HN 0.522 nan 8.290 nan 0.000 0.522 26 R N 0.015 119.550 120.500 -1.609 0.000 2.758 26 R HA 0.089 4.364 4.340 -0.109 0.000 0.263 26 R C 0.150 176.213 176.300 -0.395 0.000 1.010 26 R CA 0.068 55.687 56.100 -0.801 0.000 1.114 26 R CB 0.295 30.355 30.300 -0.400 0.000 0.985 26 R HN 0.417 nan 8.270 nan 0.000 0.439 27 K N 1.361 121.645 120.400 -0.193 0.000 2.368 27 K HA 0.101 4.356 4.320 -0.109 0.000 0.282 27 K C 0.577 177.123 176.600 -0.090 0.000 1.035 27 K CA 1.148 57.368 56.287 -0.111 0.000 0.973 27 K CB 0.671 33.143 32.500 -0.047 0.000 0.957 27 K HN 0.785 nan 8.250 nan 0.000 0.474 28 G N 2.212 110.970 108.800 -0.071 0.000 2.205 28 G HA2 -0.310 3.585 3.960 -0.109 0.000 0.261 28 G HA3 -0.310 3.585 3.960 -0.109 0.000 0.261 28 G C 0.192 175.057 174.900 -0.059 0.000 0.980 28 G CA 0.181 45.253 45.100 -0.047 0.000 0.632 28 G HN 0.796 nan 8.290 nan 0.000 0.533 29 A N 1.111 123.866 122.820 -0.108 0.000 3.037 29 A HA 0.667 4.922 4.320 -0.109 0.000 0.272 29 A C 0.857 178.403 177.584 -0.063 0.000 1.723 29 A CA 1.394 53.362 52.037 -0.115 0.000 1.413 29 A CB -0.614 18.257 19.000 -0.215 0.000 1.112 29 A HN 1.780 nan 8.150 nan 0.000 0.606 30 T N -2.685 111.870 114.554 0.002 0.000 2.816 30 T HA 0.837 5.122 4.350 -0.109 0.000 0.299 30 T C 0.232 174.968 174.700 0.059 0.000 1.230 30 T CA 0.030 62.176 62.100 0.076 0.000 1.007 30 T CB 1.238 70.156 68.868 0.084 0.000 1.289 30 T HN 2.193 nan 8.240 nan 0.000 0.508 31 G N 0.284 109.133 108.800 0.082 0.000 2.615 31 G HA2 0.288 4.183 3.960 -0.109 0.000 0.218 31 G HA3 0.288 4.183 3.960 -0.109 0.000 0.218 31 G C 0.986 175.878 174.900 -0.013 0.000 1.339 31 G CA 0.402 45.516 45.100 0.024 0.000 0.884 31 G HN 1.830 nan 8.290 nan 0.000 0.559 32 A N -1.189 121.594 122.820 -0.061 0.000 1.927 32 A HA -0.010 4.245 4.320 -0.109 0.000 0.220 32 A C 2.747 180.278 177.584 -0.089 0.000 1.185 32 A CA 3.959 55.943 52.037 -0.089 0.000 0.639 32 A CB -1.385 17.572 19.000 -0.072 0.000 0.820 32 A HN 2.574 nan 8.150 nan 0.000 0.451 33 T N -2.484 112.040 114.554 -0.050 0.000 3.155 33 T HA -0.046 4.239 4.350 -0.109 0.000 0.264 33 T C 1.243 175.917 174.700 -0.044 0.000 1.160 33 T CA 1.771 63.843 62.100 -0.047 0.000 1.075 33 T CB -0.909 67.945 68.868 -0.023 0.000 0.921 33 T HN 0.671 nan 8.240 nan 0.000 0.533 34 T N -0.563 113.978 114.554 -0.022 0.000 3.069 34 T HA 0.181 4.466 4.350 -0.109 0.000 0.252 34 T C 0.888 175.589 174.700 0.002 0.000 1.053 34 T CA 0.059 62.190 62.100 0.050 0.000 0.964 34 T CB -0.495 68.503 68.868 0.217 0.000 1.005 34 T HN 0.585 nan 8.240 nan 0.000 0.532 35 T N 0.131 114.582 114.554 -0.172 0.000 2.900 35 T HA 0.329 4.614 4.350 -0.109 0.000 0.307 35 T C 1.335 175.879 174.700 -0.259 0.000 1.065 35 T CA -0.575 61.338 62.100 -0.311 0.000 1.105 35 T CB 0.799 69.175 68.868 -0.820 0.000 0.979 35 T HN 0.159 nan 8.240 nan 0.000 0.544 36 I N 1.967 122.465 120.570 -0.120 0.000 2.264 36 I HA -0.178 3.927 4.170 -0.109 0.000 0.248 36 I C 2.034 178.174 176.117 0.039 0.000 1.111 36 I CA 1.505 62.812 61.300 0.012 0.000 1.382 36 I CB -0.280 37.781 38.000 0.101 0.000 1.060 36 I HN 0.881 nan 8.210 nan 0.000 0.418 37 Y N -0.479 119.852 120.300 0.051 0.000 2.395 37 Y HA 0.286 4.773 4.550 -0.106 0.000 0.293 37 Y C 2.303 178.230 175.900 0.044 0.000 1.123 37 Y CA 0.579 58.707 58.100 0.046 0.000 1.227 37 Y CB -1.355 37.141 38.460 0.060 0.000 1.012 37 Y HN 0.056 nan 8.280 nan 0.000 0.552 38 A N 1.130 123.807 122.820 -0.238 0.000 1.873 38 A HA -0.082 4.173 4.320 -0.109 0.000 0.215 38 A C 2.292 179.858 177.584 -0.030 0.000 1.186 38 A CA 1.850 53.825 52.037 -0.103 0.000 0.616 38 A CB -1.222 17.663 19.000 -0.193 0.000 0.823 38 A HN 0.319 nan 8.150 nan 0.000 0.442 39 V N 0.216 120.104 119.914 -0.044 0.000 2.332 39 V HA -0.285 3.770 4.120 -0.109 0.000 0.248 39 V C 2.409 178.514 176.094 0.018 0.000 1.055 39 V CA 2.394 64.692 62.300 -0.004 0.000 1.038 39 V CB -0.826 31.002 31.823 0.008 0.000 0.651 39 V HN 0.646 nan 8.190 nan 0.000 0.450 40 E N -0.113 120.108 120.200 0.035 0.000 2.150 40 E HA -0.128 4.157 4.350 -0.109 0.000 0.193 40 E C 2.209 178.833 176.600 0.040 0.000 0.985 40 E CA 1.241 57.665 56.400 0.040 0.000 0.814 40 E CB -0.244 29.487 29.700 0.051 0.000 0.752 40 E HN 0.618 nan 8.360 nan 0.000 0.466 41 A N 0.779 123.633 122.820 0.056 0.000 1.984 41 A HA -0.062 4.193 4.320 -0.109 0.000 0.214 41 A C 1.227 178.835 177.584 0.039 0.000 1.173 41 A CA 0.945 53.015 52.037 0.055 0.000 0.673 41 A CB 0.365 19.416 19.000 0.085 0.000 0.830 41 A HN 0.045 nan 8.150 nan 0.000 0.453 42 D N -1.396 119.022 120.400 0.031 0.000 2.527 42 D HA 0.365 4.939 4.640 -0.109 0.000 0.224 42 D C 0.615 176.924 176.300 0.014 0.000 1.217 42 D CA 0.933 54.946 54.000 0.022 0.000 0.819 42 D CB 0.726 41.538 40.800 0.021 0.000 1.061 42 D HN 0.589 nan 8.370 nan 0.000 0.515 43 G N 1.790 110.597 108.800 0.012 0.000 2.719 43 G HA2 -0.169 3.725 3.960 -0.109 0.000 0.686 43 G HA3 -0.169 3.725 3.960 -0.109 0.000 0.686 43 G C -0.891 174.010 174.900 0.001 0.000 1.201 43 G CA -0.865 44.240 45.100 0.008 0.000 0.768 43 G HN 0.041 nan 8.290 nan 0.000 0.629 44 D N 2.287 122.687 120.400 0.000 0.000 2.339 44 D HA 0.364 4.938 4.640 -0.109 0.000 0.256 44 D C -0.111 176.176 176.300 -0.021 0.000 1.214 44 D CA -1.744 52.250 54.000 -0.009 0.000 0.877 44 D CB 1.289 42.084 40.800 -0.008 0.000 1.111 44 D HN 0.153 nan 8.370 nan 0.000 0.478 45 P HA -0.090 nan 4.420 nan 0.000 0.236 45 P C 0.370 177.629 177.300 -0.070 0.000 1.172 45 P CA 0.540 63.615 63.100 -0.041 0.000 0.759 45 P CB 0.324 31.998 31.700 -0.043 0.000 0.843 46 N N -0.381 118.267 118.700 -0.086 0.000 2.204 46 N HA 0.203 4.878 4.740 -0.109 0.000 0.219 46 N C 0.102 175.603 175.510 -0.014 0.000 1.151 46 N CA -0.304 52.673 53.050 -0.122 0.000 0.867 46 N CB -0.026 38.314 38.487 -0.244 0.000 1.043 46 N HN -0.098 nan 8.380 nan 0.000 0.516 47 A N -0.173 122.647 122.820 -0.000 0.000 2.561 47 A HA 0.419 4.674 4.320 -0.109 0.000 0.234 47 A C 1.483 179.099 177.584 0.054 0.000 1.055 47 A CA 0.578 52.628 52.037 0.023 0.000 0.756 47 A CB -0.694 18.314 19.000 0.013 0.000 0.986 47 A HN 0.662 nan 8.150 nan 0.000 0.505 48 G N 0.604 109.432 108.800 0.046 0.000 2.258 48 G HA2 -0.264 3.631 3.960 -0.109 0.000 0.274 48 G HA3 -0.264 3.631 3.960 -0.109 0.000 0.274 48 G C 0.019 174.955 174.900 0.060 0.000 1.021 48 G CA 0.633 45.754 45.100 0.036 0.000 0.798 48 G HN 1.514 nan 8.290 nan 0.000 0.507 49 F N 2.034 121.950 119.950 -0.057 0.000 2.509 49 F HA 0.410 4.917 4.527 -0.034 0.000 0.350 49 F C 0.508 176.272 175.800 -0.059 0.000 1.220 49 F CA -1.182 56.779 58.000 -0.064 0.000 1.151 49 F CB 0.349 39.294 39.000 -0.091 0.000 1.379 49 F HN 0.119 nan 8.300 nan 0.000 0.610 50 E N 5.450 125.377 120.200 -0.456 0.000 2.003 50 E HA 0.070 4.354 4.350 -0.109 0.000 0.279 50 E C 1.311 177.432 176.600 -0.800 0.000 1.132 50 E CA 0.117 56.264 56.400 -0.422 0.000 0.888 50 E CB 0.896 30.446 29.700 -0.251 0.000 1.056 50 E HN 0.785 nan 8.360 nan 0.000 0.399 51 K N 3.538 123.402 120.400 -0.892 0.000 2.366 51 K HA -0.224 4.031 4.320 -0.109 0.000 0.202 51 K C 1.349 177.671 176.600 -0.463 0.000 1.045 51 K CA 1.355 57.113 56.287 -0.882 0.000 0.934 51 K CB -0.648 31.717 32.500 -0.225 0.000 0.746 51 K HN 0.243 nan 8.250 nan 0.000 0.470 52 N N -0.145 118.347 118.700 -0.345 0.000 2.443 52 N HA -0.086 4.589 4.740 -0.109 0.000 0.184 52 N C 0.263 175.673 175.510 -0.167 0.000 1.037 52 N CA 1.304 54.232 53.050 -0.203 0.000 0.896 52 N CB 0.087 38.486 38.487 -0.146 0.000 0.959 52 N HN 0.649 nan 8.380 nan 0.000 0.442 53 K N 0.176 120.453 120.400 -0.205 0.000 2.739 53 K HA 0.151 4.406 4.320 -0.109 0.000 0.288 53 K C -0.596 175.922 176.600 -0.135 0.000 1.142 53 K CA -0.158 56.052 56.287 -0.128 0.000 1.060 53 K CB 0.689 33.135 32.500 -0.089 0.000 1.338 53 K HN -0.278 nan 8.250 nan 0.000 0.514 54 E N 1.454 121.600 120.200 -0.090 0.000 3.706 54 E HA 0.245 4.530 4.350 -0.109 0.000 0.266 54 E C -1.903 174.742 176.600 0.076 0.000 1.251 54 E CA 0.043 56.443 56.400 0.000 0.000 1.870 54 E CB 0.092 29.807 29.700 0.025 0.000 1.842 54 E HN 0.640 nan 8.360 nan 0.000 0.862 55 P HA 0.559 nan 4.420 nan 0.000 0.292 55 P C -0.166 177.293 177.300 0.265 0.000 1.311 55 P CA -0.436 62.747 63.100 0.138 0.000 0.995 55 P CB 2.358 34.100 31.700 0.070 0.000 1.387 56 G N -0.079 108.944 108.800 0.372 0.000 2.606 56 G HA2 0.626 4.520 3.960 -0.109 0.000 0.262 56 G HA3 0.626 4.520 3.960 -0.109 0.000 0.262 56 G C -0.823 174.086 174.900 0.015 0.000 1.394 56 G CA -0.653 44.538 45.100 0.152 0.000 1.044 56 G HN 0.777 nan 8.290 nan 0.000 0.553 57 E N -1.444 118.705 120.200 -0.086 0.000 2.393 57 E HA 0.446 4.730 4.350 -0.109 0.000 0.273 57 E C -1.003 175.531 176.600 -0.110 0.000 0.918 57 E CA -0.997 55.363 56.400 -0.067 0.000 0.773 57 E CB 1.803 31.468 29.700 -0.058 0.000 1.275 57 E HN 0.165 nan 8.360 nan 0.000 0.451 58 I N 2.259 122.774 120.570 -0.091 0.000 2.587 58 I HA 0.040 4.144 4.170 -0.109 0.000 0.284 58 I C 0.103 176.069 176.117 -0.251 0.000 1.134 58 I CA 0.512 61.705 61.300 -0.178 0.000 1.410 58 I CB -0.172 37.740 38.000 -0.148 0.000 1.392 58 I HN 0.591 nan 8.210 nan 0.000 0.545 59 Q N 5.793 125.404 119.800 -0.315 0.000 2.413 59 Q HA 0.571 4.846 4.340 -0.109 0.000 0.276 59 Q C -1.689 174.236 176.000 -0.125 0.000 1.099 59 Q CA -0.739 54.981 55.803 -0.139 0.000 0.814 59 Q CB 2.833 31.547 28.738 -0.040 0.000 1.379 59 Q HN 0.400 nan 8.270 nan 0.000 0.436 60 Y N 0.421 120.948 120.300 0.377 0.000 2.391 60 Y HA 0.388 4.880 4.550 -0.096 0.000 0.341 60 Y C -0.754 175.072 175.900 -0.124 0.000 0.965 60 Y CA -1.084 57.153 58.100 0.227 0.000 1.067 60 Y CB 1.348 39.921 38.460 0.188 0.000 1.199 60 Y HN 0.444 nan 8.280 nan 0.000 0.450 61 L N 4.960 125.866 121.223 -0.528 0.000 2.278 61 L HA 0.506 4.781 4.340 -0.109 0.000 0.287 61 L C -1.154 175.252 176.870 -0.774 0.000 1.072 61 L CA -0.272 53.884 54.840 -1.140 0.000 0.819 61 L CB -0.233 40.846 42.059 -1.632 0.000 1.176 61 L HN 0.473 nan 8.230 nan 0.000 0.435 62 I N 5.136 125.220 120.570 -0.810 0.000 2.354 62 I HA 0.363 4.468 4.170 -0.109 0.000 0.292 62 I C -0.174 175.323 176.117 -1.033 0.000 0.989 62 I CA -0.508 60.141 61.300 -1.085 0.000 1.188 62 I CB 1.341 38.402 38.000 -1.564 0.000 1.342 62 I HN 0.465 nan 8.210 nan 0.000 0.457 63 K N 6.401 126.284 120.400 -0.862 0.000 2.262 63 K HA 0.318 4.573 4.320 -0.109 0.000 0.282 63 K C -1.633 174.594 176.600 -0.622 0.000 1.066 63 K CA -0.287 55.620 56.287 -0.633 0.000 0.901 63 K CB 0.274 32.459 32.500 -0.525 0.000 1.089 63 K HN 0.369 nan 8.250 nan 0.000 0.476 64 W N 3.649 124.796 121.300 -0.255 0.000 2.303 64 W HA 0.351 4.946 4.660 -0.109 0.000 0.334 64 W C 0.449 176.963 176.519 -0.009 0.000 1.197 64 W CA -0.739 56.515 57.345 -0.152 0.000 1.262 64 W CB 0.669 29.993 29.460 -0.227 0.000 1.153 64 W HN 0.398 nan 8.180 nan 0.000 0.596 65 K N 1.433 122.016 120.400 0.306 0.000 2.412 65 K HA 0.311 4.566 4.320 -0.109 0.000 0.281 65 K C 1.073 177.851 176.600 0.296 0.000 1.027 65 K CA 1.032 57.445 56.287 0.210 0.000 0.989 65 K CB 0.162 32.761 32.500 0.165 0.000 0.935 65 K HN 0.815 nan 8.250 nan 0.000 0.475 66 G N 3.354 112.249 108.800 0.159 0.000 2.184 66 G HA2 -0.239 3.655 3.960 -0.109 0.000 0.264 66 G HA3 -0.239 3.655 3.960 -0.109 0.000 0.264 66 G C -0.866 174.006 174.900 -0.047 0.000 0.975 66 G CA 0.334 45.461 45.100 0.045 0.000 0.642 66 G HN 0.623 nan 8.290 nan 0.000 0.536 67 W N 1.141 122.457 121.300 0.026 0.000 2.736 67 W HA 0.685 5.282 4.660 -0.106 0.000 0.335 67 W C 0.771 177.317 176.519 0.045 0.000 1.059 67 W CA -0.272 57.102 57.345 0.048 0.000 1.226 67 W CB 1.344 30.834 29.460 0.050 0.000 1.416 67 W HN 0.476 nan 8.180 nan 0.000 0.505 68 S N 0.517 116.426 115.700 0.348 0.000 2.600 68 S HA 0.083 4.488 4.470 -0.109 0.000 0.265 68 S C 0.918 175.449 174.600 -0.116 0.000 1.325 68 S CA -0.261 57.921 58.200 -0.030 0.000 1.002 68 S CB 0.590 63.654 63.200 -0.227 0.000 0.921 68 S HN 0.613 nan 8.310 nan 0.000 0.554 69 H N 0.183 119.052 119.070 -0.335 0.000 2.518 69 H HA -0.050 4.440 4.556 -0.110 0.000 0.292 69 H C 1.667 176.865 175.328 -0.217 0.000 1.068 69 H CA 1.523 57.431 56.048 -0.233 0.000 1.275 69 H CB -0.089 29.554 29.762 -0.198 0.000 1.375 69 H HN 0.634 nan 8.280 nan 0.000 0.563 70 I N 0.810 121.218 120.570 -0.271 0.000 2.614 70 I HA -0.218 3.887 4.170 -0.109 0.000 0.258 70 I C 1.499 177.584 176.117 -0.053 0.000 1.189 70 I CA 0.991 62.183 61.300 -0.180 0.000 1.462 70 I CB -0.064 37.769 38.000 -0.278 0.000 1.092 70 I HN 0.248 nan 8.210 nan 0.000 0.442 71 H N 0.669 119.862 119.070 0.205 0.000 2.539 71 H HA 0.192 4.682 4.556 -0.109 0.000 0.269 71 H C 0.128 175.508 175.328 0.087 0.000 0.980 71 H CA -0.197 55.995 56.048 0.239 0.000 1.152 71 H CB -0.443 29.526 29.762 0.345 0.000 1.407 71 H HN 0.307 nan 8.280 nan 0.000 0.564 72 N N 2.310 121.059 118.700 0.082 0.000 2.407 72 N HA -0.026 4.648 4.740 -0.109 0.000 0.250 72 N C 0.648 176.117 175.510 -0.069 0.000 1.236 72 N CA 0.544 53.563 53.050 -0.052 0.000 0.879 72 N CB 0.759 39.127 38.487 -0.198 0.000 1.088 72 N HN 0.315 nan 8.380 nan 0.000 0.450 73 T N -2.463 112.059 114.554 -0.053 0.000 2.906 73 T HA 0.561 4.846 4.350 -0.109 0.000 0.295 73 T C -0.805 173.801 174.700 -0.158 0.000 1.075 73 T CA -0.906 61.180 62.100 -0.023 0.000 1.005 73 T CB 0.833 69.791 68.868 0.150 0.000 1.136 73 T HN 0.360 nan 8.240 nan 0.000 0.498 74 W N 1.161 122.455 121.300 -0.009 0.000 2.315 74 W HA 0.611 5.222 4.660 -0.081 0.000 0.316 74 W C 0.557 177.087 176.519 0.018 0.000 1.211 74 W CA -0.163 57.169 57.345 -0.021 0.000 1.201 74 W CB 0.923 30.355 29.460 -0.047 0.000 1.184 74 W HN 0.608 nan 8.180 nan 0.000 0.544 75 E N 0.645 121.016 120.200 0.284 0.000 2.446 75 E HA 0.414 4.699 4.350 -0.109 0.000 0.276 75 E C -0.574 176.200 176.600 0.289 0.000 0.969 75 E CA -0.737 55.801 56.400 0.230 0.000 0.800 75 E CB 1.778 31.587 29.700 0.183 0.000 1.341 75 E HN 0.353 nan 8.360 nan 0.000 0.460 76 T N -3.301 111.395 114.554 0.236 0.000 2.940 76 T HA 0.310 4.595 4.350 -0.109 0.000 0.288 76 T C 0.981 175.832 174.700 0.251 0.000 1.045 76 T CA -0.688 61.576 62.100 0.272 0.000 1.018 76 T CB 1.996 70.952 68.868 0.147 0.000 1.151 76 T HN 0.544 nan 8.240 nan 0.000 0.529 77 E N 0.120 120.479 120.200 0.266 0.000 2.130 77 E HA -0.246 4.039 4.350 -0.109 0.000 0.196 77 E C 1.807 178.467 176.600 0.101 0.000 0.998 77 E CA 1.719 58.209 56.400 0.151 0.000 0.806 77 E CB -0.004 29.780 29.700 0.140 0.000 0.738 77 E HN 0.824 nan 8.360 nan 0.000 0.459 78 E N -0.525 119.735 120.200 0.100 0.000 2.047 78 E HA -0.172 4.113 4.350 -0.109 0.000 0.191 78 E C 2.074 178.713 176.600 0.065 0.000 0.987 78 E CA 1.921 58.361 56.400 0.068 0.000 0.799 78 E CB -0.094 29.640 29.700 0.057 0.000 0.752 78 E HN 0.427 nan 8.360 nan 0.000 0.449 79 T N -0.283 114.320 114.554 0.082 0.000 2.788 79 T HA -0.154 4.131 4.350 -0.109 0.000 0.268 79 T C 1.914 176.665 174.700 0.084 0.000 1.044 79 T CA 0.803 62.949 62.100 0.076 0.000 1.139 79 T CB -0.282 68.639 68.868 0.089 0.000 0.867 79 T HN 0.025 nan 8.240 nan 0.000 0.454 80 L N 1.553 122.839 121.223 0.104 0.000 2.012 80 L HA -0.011 4.264 4.340 -0.109 0.000 0.210 80 L C 2.695 179.598 176.870 0.056 0.000 1.073 80 L CA 1.663 56.567 54.840 0.106 0.000 0.748 80 L CB -0.864 41.247 42.059 0.086 0.000 0.891 80 L HN 0.335 nan 8.230 nan 0.000 0.431 81 K N -0.984 119.438 120.400 0.036 0.000 2.057 81 K HA -0.182 4.073 4.320 -0.109 0.000 0.206 81 K C 2.009 178.607 176.600 -0.004 0.000 1.050 81 K CA 1.240 57.529 56.287 0.004 0.000 0.935 81 K CB -0.212 32.293 32.500 0.008 0.000 0.715 81 K HN 0.468 nan 8.250 nan 0.000 0.439 82 Q N 0.867 120.677 119.800 0.017 0.000 2.135 82 Q HA -0.190 4.085 4.340 -0.109 0.000 0.204 82 Q C 1.595 177.608 176.000 0.020 0.000 0.981 82 Q CA 1.497 57.310 55.803 0.018 0.000 0.856 82 Q CB -0.013 28.741 28.738 0.026 0.000 0.902 82 Q HN 0.470 nan 8.270 nan 0.000 0.425 83 Q N 0.012 119.828 119.800 0.027 0.000 2.228 83 Q HA 0.112 4.387 4.340 -0.109 0.000 0.211 83 Q C -0.629 175.383 176.000 0.020 0.000 0.890 83 Q CA -0.021 55.810 55.803 0.047 0.000 0.953 83 Q CB -0.206 28.550 28.738 0.030 0.000 1.053 83 Q HN 0.228 nan 8.270 nan 0.000 0.471 84 N N 0.654 119.295 118.700 -0.098 0.000 2.708 84 N HA -0.197 4.478 4.740 -0.109 0.000 0.251 84 N C -0.055 175.239 175.510 -0.360 0.000 1.017 84 N CA 0.952 53.794 53.050 -0.347 0.000 0.742 84 N CB -1.445 36.571 38.487 -0.785 0.000 0.943 84 N HN 0.536 nan 8.380 nan 0.000 0.539 85 V N -2.366 117.499 119.914 -0.082 0.000 3.096 85 V HA 0.270 4.324 4.120 -0.109 0.000 0.306 85 V C 1.035 177.122 176.094 -0.011 0.000 1.088 85 V CA -0.389 61.935 62.300 0.040 0.000 1.129 85 V CB 1.119 33.069 31.823 0.212 0.000 1.014 85 V HN 0.196 nan 8.190 nan 0.000 0.486 86 R N 1.890 122.424 120.500 0.056 0.000 2.573 86 R HA 0.639 4.913 4.340 -0.109 0.000 0.272 86 R C 0.988 177.317 176.300 0.047 0.000 1.009 86 R CA -0.141 55.978 56.100 0.031 0.000 1.059 86 R CB 1.342 31.679 30.300 0.062 0.000 1.112 86 R HN 1.486 nan 8.270 nan 0.000 0.517 87 G N 1.183 110.000 108.800 0.027 0.000 2.131 87 G HA2 -0.205 3.690 3.960 -0.109 0.000 0.223 87 G HA3 -0.205 3.690 3.960 -0.109 0.000 0.223 87 G C 0.761 175.680 174.900 0.031 0.000 0.990 87 G CA -0.205 44.912 45.100 0.027 0.000 0.671 87 G HN 0.418 nan 8.290 nan 0.000 0.521 88 M N -0.394 119.218 119.600 0.018 0.000 2.346 88 M HA -0.012 4.403 4.480 -0.109 0.000 0.263 88 M C 2.336 178.644 176.300 0.014 0.000 1.064 88 M CA 1.914 57.225 55.300 0.018 0.000 1.083 88 M CB -0.665 31.933 32.600 -0.004 0.000 1.399 88 M HN 0.311 nan 8.290 nan 0.000 0.435 89 K N 1.021 121.428 120.400 0.012 0.000 2.152 89 K HA -0.130 4.125 4.320 -0.109 0.000 0.206 89 K C 1.682 178.284 176.600 0.003 0.000 1.048 89 K CA 1.475 57.764 56.287 0.002 0.000 0.933 89 K CB -0.124 32.379 32.500 0.006 0.000 0.721 89 K HN 0.272 nan 8.250 nan 0.000 0.447 90 K N -0.134 120.295 120.400 0.047 0.000 2.209 90 K HA -0.133 4.122 4.320 -0.109 0.000 0.204 90 K C 1.801 178.364 176.600 -0.062 0.000 1.048 90 K CA 1.082 57.421 56.287 0.086 0.000 0.940 90 K CB -0.181 32.457 32.500 0.231 0.000 0.729 90 K HN 0.089 nan 8.250 nan 0.000 0.451 91 L N 1.496 122.671 121.223 -0.080 0.000 2.093 91 L HA -0.142 4.133 4.340 -0.109 0.000 0.208 91 L C 1.351 178.051 176.870 -0.285 0.000 1.085 91 L CA 1.890 56.511 54.840 -0.364 0.000 0.755 91 L CB -0.286 41.668 42.059 -0.174 0.000 0.904 91 L HN 0.090 nan 8.230 nan 0.000 0.435 92 D N -0.330 119.985 120.400 -0.141 0.000 2.117 92 D HA -0.156 4.419 4.640 -0.109 0.000 0.198 92 D C 1.774 178.011 176.300 -0.105 0.000 0.982 92 D CA 1.232 55.171 54.000 -0.101 0.000 0.828 92 D CB -0.272 40.492 40.800 -0.059 0.000 0.967 92 D HN 0.421 nan 8.370 nan 0.000 0.464 93 N N 0.410 119.055 118.700 -0.091 0.000 2.120 93 N HA -0.181 4.494 4.740 -0.109 0.000 0.188 93 N C 1.866 177.310 175.510 -0.111 0.000 1.024 93 N CA 0.577 53.583 53.050 -0.074 0.000 0.852 93 N CB -0.777 37.692 38.487 -0.031 0.000 1.003 93 N HN 0.306 nan 8.380 nan 0.000 0.424 94 Y N 2.099 122.208 120.300 -0.317 0.000 2.128 94 Y HA -0.193 4.289 4.550 -0.113 0.000 0.284 94 Y C 2.107 177.858 175.900 -0.248 0.000 1.154 94 Y CA 1.756 59.629 58.100 -0.378 0.000 1.149 94 Y CB -0.079 37.842 38.460 -0.899 0.000 0.976 94 Y HN -0.035 nan 8.280 nan 0.000 0.505 95 K N 0.048 120.321 120.400 -0.211 0.000 2.057 95 K HA -0.160 4.095 4.320 -0.109 0.000 0.207 95 K C 2.083 178.575 176.600 -0.179 0.000 1.049 95 K CA 1.767 57.959 56.287 -0.158 0.000 0.931 95 K CB -0.122 32.342 32.500 -0.060 0.000 0.714 95 K HN 0.290 nan 8.250 nan 0.000 0.440 96 K N 0.662 120.969 120.400 -0.155 0.000 2.057 96 K HA -0.072 4.183 4.320 -0.109 0.000 0.206 96 K C 2.075 178.579 176.600 -0.160 0.000 1.050 96 K CA 0.828 57.034 56.287 -0.135 0.000 0.935 96 K CB 0.041 32.482 32.500 -0.099 0.000 0.715 96 K HN -0.037 nan 8.250 nan 0.000 0.439 97 K N 1.357 121.649 120.400 -0.180 0.000 2.057 97 K HA -0.170 4.085 4.320 -0.109 0.000 0.207 97 K C 1.757 178.233 176.600 -0.208 0.000 1.049 97 K CA 1.495 57.683 56.287 -0.164 0.000 0.931 97 K CB -0.343 32.064 32.500 -0.154 0.000 0.714 97 K HN 0.149 nan 8.250 nan 0.000 0.440 98 D N 0.544 120.749 120.400 -0.325 0.000 2.097 98 D HA -0.159 4.415 4.640 -0.109 0.000 0.195 98 D C 1.912 178.104 176.300 -0.180 0.000 0.989 98 D CA 1.236 55.063 54.000 -0.289 0.000 0.827 98 D CB 0.255 40.828 40.800 -0.378 0.000 0.966 98 D HN 0.057 nan 8.370 nan 0.000 0.456 99 Q N 0.150 119.843 119.800 -0.178 0.000 2.050 99 Q HA -0.186 4.089 4.340 -0.109 0.000 0.202 99 Q C 2.150 178.009 176.000 -0.235 0.000 0.980 99 Q CA 1.305 57.005 55.803 -0.171 0.000 0.840 99 Q CB -0.431 28.213 28.738 -0.157 0.000 0.898 99 Q HN 0.563 nan 8.270 nan 0.000 0.424 100 E N -0.033 120.010 120.200 -0.261 0.000 2.058 100 E HA -0.162 4.122 4.350 -0.109 0.000 0.194 100 E C 1.830 178.221 176.600 -0.347 0.000 0.997 100 E CA 1.792 57.949 56.400 -0.406 0.000 0.801 100 E CB 0.093 29.637 29.700 -0.261 0.000 0.746 100 E HN 0.231 nan 8.360 nan 0.000 0.450 101 T N 1.009 115.486 114.554 -0.128 0.000 2.720 101 T HA -0.137 4.148 4.350 -0.109 0.000 0.268 101 T C 1.657 176.338 174.700 -0.032 0.000 1.037 101 T CA 1.349 63.452 62.100 0.005 0.000 1.144 101 T CB -0.087 68.805 68.868 0.040 0.000 0.864 101 T HN 0.088 nan 8.240 nan 0.000 0.444 102 K N 1.100 121.441 120.400 -0.098 0.000 2.026 102 K HA -0.030 4.225 4.320 -0.109 0.000 0.208 102 K C 2.370 178.912 176.600 -0.097 0.000 1.048 102 K CA 1.184 57.412 56.287 -0.099 0.000 0.929 102 K CB -0.470 31.969 32.500 -0.102 0.000 0.713 102 K HN 0.282 nan 8.250 nan 0.000 0.439 103 R N -0.187 120.200 120.500 -0.188 0.000 2.091 103 R HA -0.125 4.150 4.340 -0.109 0.000 0.238 103 R C 2.132 178.432 176.300 0.001 0.000 1.136 103 R CA 1.568 57.541 56.100 -0.211 0.000 0.959 103 R CB -0.216 29.795 30.300 -0.482 0.000 0.856 103 R HN 0.349 nan 8.270 nan 0.000 0.437 104 W N -0.575 120.705 121.300 -0.032 0.000 2.595 104 W HA 0.007 4.602 4.660 -0.109 0.000 0.257 104 W C 1.741 178.239 176.519 -0.034 0.000 1.267 104 W CA 0.107 57.438 57.345 -0.024 0.000 1.300 104 W CB 0.263 29.717 29.460 -0.011 0.000 1.120 104 W HN 0.117 nan 8.180 nan 0.000 0.618 105 L N -0.348 120.973 121.223 0.162 0.000 2.769 105 L HA 0.302 4.577 4.340 -0.109 0.000 0.240 105 L C 1.599 178.473 176.870 0.007 0.000 1.163 105 L CA 0.562 55.427 54.840 0.040 0.000 0.962 105 L CB -1.034 40.972 42.059 -0.088 0.000 1.258 105 L HN -0.168 nan 8.230 nan 0.000 0.513 106 K N 0.799 121.225 120.400 0.043 0.000 1.971 106 K HA -0.093 4.162 4.320 -0.109 0.000 0.221 106 K C 0.951 177.560 176.600 0.016 0.000 1.050 106 K CA 1.791 58.089 56.287 0.017 0.000 0.967 106 K CB -0.101 32.419 32.500 0.033 0.000 0.733 106 K HN 0.653 nan 8.250 nan 0.000 0.445 107 N N 0.345 119.066 118.700 0.035 0.000 2.699 107 N HA 0.337 5.012 4.740 -0.109 0.000 0.232 107 N C -1.744 173.779 175.510 0.022 0.000 1.027 107 N CA -0.050 53.013 53.050 0.022 0.000 0.920 107 N CB 1.271 39.772 38.487 0.022 0.000 1.148 107 N HN 0.245 nan 8.380 nan 0.000 0.509 108 A N 1.554 124.382 122.820 0.013 0.000 2.371 108 A HA 0.494 4.749 4.320 -0.109 0.000 0.311 108 A C 0.302 177.892 177.584 0.011 0.000 1.068 108 A CA -0.682 51.363 52.037 0.014 0.000 0.744 108 A CB 0.862 19.871 19.000 0.016 0.000 1.239 108 A HN 0.528 nan 8.150 nan 0.000 0.435 109 S N 2.412 118.119 115.700 0.012 0.000 2.550 109 S HA 0.112 4.517 4.470 -0.109 0.000 0.285 109 S C -1.833 172.780 174.600 0.023 0.000 1.326 109 S CA 0.034 58.242 58.200 0.013 0.000 1.037 109 S CB -0.076 63.128 63.200 0.008 0.000 0.838 109 S HN 0.469 nan 8.310 nan 0.000 0.519 110 P HA -0.171 nan 4.420 nan 0.000 0.216 110 P C 1.476 178.805 177.300 0.048 0.000 1.150 110 P CA 1.703 64.821 63.100 0.030 0.000 0.837 110 P CB -0.091 31.623 31.700 0.023 0.000 0.786 111 E N -0.562 119.665 120.200 0.045 0.000 2.077 111 E HA -0.208 4.077 4.350 -0.109 0.000 0.193 111 E C 1.411 178.069 176.600 0.098 0.000 0.989 111 E CA 1.172 57.608 56.400 0.060 0.000 0.800 111 E CB -1.101 28.618 29.700 0.032 0.000 0.746 111 E HN 0.176 nan 8.360 nan 0.000 0.452 112 D N 1.003 121.449 120.400 0.078 0.000 2.123 112 D HA -0.119 4.455 4.640 -0.109 0.000 0.196 112 D C 2.207 178.612 176.300 0.174 0.000 0.992 112 D CA 1.135 55.204 54.000 0.115 0.000 0.833 112 D CB -0.097 40.743 40.800 0.066 0.000 0.954 112 D HN 0.105 nan 8.370 nan 0.000 0.455 113 V N 0.872 120.854 119.914 0.113 0.000 2.427 113 V HA -0.192 3.862 4.120 -0.109 0.000 0.248 113 V C 2.391 178.592 176.094 0.178 0.000 1.051 113 V CA 1.380 63.747 62.300 0.112 0.000 1.048 113 V CB -0.293 31.558 31.823 0.047 0.000 0.666 113 V HN 0.074 nan 8.190 nan 0.000 0.456 114 E N 0.182 120.472 120.200 0.149 0.000 2.017 114 E HA -0.272 4.013 4.350 -0.109 0.000 0.193 114 E C 2.102 178.809 176.600 0.180 0.000 0.997 114 E CA 1.915 58.398 56.400 0.140 0.000 0.804 114 E CB -0.625 29.143 29.700 0.113 0.000 0.757 114 E HN 0.615 nan 8.360 nan 0.000 0.448 115 Y N -0.121 120.228 120.300 0.080 0.000 2.128 115 Y HA -0.299 4.186 4.550 -0.108 0.000 0.284 115 Y C 2.296 178.249 175.900 0.088 0.000 1.154 115 Y CA 2.319 60.460 58.100 0.068 0.000 1.149 115 Y CB -0.954 37.545 38.460 0.064 0.000 0.976 115 Y HN 0.290 nan 8.280 nan 0.000 0.505 116 Y N 1.185 121.534 120.300 0.081 0.000 2.097 116 Y HA -0.323 4.158 4.550 -0.115 0.000 0.282 116 Y C 2.332 178.196 175.900 -0.060 0.000 1.152 116 Y CA 2.368 60.464 58.100 -0.007 0.000 1.136 116 Y CB -0.895 37.605 38.460 0.067 0.000 0.975 116 Y HN 0.148 nan 8.280 nan 0.000 0.498 117 N N -0.230 118.584 118.700 0.190 0.000 2.223 117 N HA -0.204 4.471 4.740 -0.109 0.000 0.185 117 N C 1.899 177.351 175.510 -0.095 0.000 1.016 117 N CA 1.592 54.677 53.050 0.058 0.000 0.863 117 N CB -0.752 37.817 38.487 0.136 0.000 0.983 117 N HN 0.439 nan 8.380 nan 0.000 0.429 118 C N 1.139 120.375 119.300 -0.106 0.000 2.473 118 C HA -0.035 4.360 4.460 -0.109 0.000 0.279 118 C C 2.710 177.558 174.990 -0.237 0.000 1.250 118 C CA 0.333 59.266 59.018 -0.142 0.000 1.713 118 C CB -0.844 26.825 27.740 -0.120 0.000 2.066 118 C HN 0.463 nan 8.230 nan 0.000 0.474 119 Q N 0.628 120.201 119.800 -0.378 0.000 2.112 119 Q HA -0.196 4.079 4.340 -0.109 0.000 0.206 119 Q C 2.232 178.032 176.000 -0.333 0.000 0.987 119 Q CA 1.512 57.075 55.803 -0.399 0.000 0.858 119 Q CB -0.679 27.732 28.738 -0.545 0.000 0.905 119 Q HN 0.679 nan 8.270 nan 0.000 0.420 120 Q N 0.512 120.075 119.800 -0.394 0.000 2.170 120 Q HA -0.135 4.140 4.340 -0.109 0.000 0.203 120 Q C 1.802 177.669 176.000 -0.222 0.000 0.976 120 Q CA 1.046 56.645 55.803 -0.340 0.000 0.858 120 Q CB -0.057 28.415 28.738 -0.443 0.000 0.907 120 Q HN 0.553 nan 8.270 nan 0.000 0.433 121 E N -0.362 119.725 120.200 -0.188 0.000 2.112 121 E HA -0.107 4.177 4.350 -0.109 0.000 0.190 121 E C 1.879 178.382 176.600 -0.162 0.000 0.979 121 E CA 0.171 56.489 56.400 -0.138 0.000 0.814 121 E CB 0.154 29.796 29.700 -0.097 0.000 0.762 121 E HN 0.097 nan 8.360 nan 0.000 0.460 122 L N 0.736 121.851 121.223 -0.180 0.000 1.989 122 L HA -0.206 4.069 4.340 -0.109 0.000 0.211 122 L C 2.751 179.474 176.870 -0.244 0.000 1.071 122 L CA 2.282 57.015 54.840 -0.178 0.000 0.749 122 L CB -1.232 40.728 42.059 -0.166 0.000 0.890 122 L HN 0.282 nan 8.230 nan 0.000 0.431 123 T N -4.601 109.773 114.554 -0.302 0.000 2.821 123 T HA -0.145 4.140 4.350 -0.109 0.000 0.267 123 T C 1.670 175.936 174.700 -0.723 0.000 1.046 123 T CA 1.122 62.922 62.100 -0.499 0.000 1.139 123 T CB -0.418 68.210 68.868 -0.400 0.000 0.871 123 T HN 0.168 nan 8.240 nan 0.000 0.454 124 D N 1.742 121.906 120.400 -0.394 0.000 2.117 124 D HA -0.085 4.490 4.640 -0.109 0.000 0.197 124 D C 2.032 178.187 176.300 -0.242 0.000 0.987 124 D CA 1.116 54.966 54.000 -0.250 0.000 0.829 124 D CB -0.405 40.332 40.800 -0.104 0.000 0.961 124 D HN 0.414 nan 8.370 nan 0.000 0.460 125 D N 0.236 120.502 120.400 -0.224 0.000 2.097 125 D HA -0.119 4.456 4.640 -0.109 0.000 0.197 125 D C 2.215 178.370 176.300 -0.242 0.000 0.984 125 D CA 0.136 54.031 54.000 -0.175 0.000 0.826 125 D CB -0.168 40.555 40.800 -0.129 0.000 0.973 125 D HN 0.095 nan 8.370 nan 0.000 0.460 126 L N 1.444 122.467 121.223 -0.333 0.000 1.990 126 L HA -0.229 4.046 4.340 -0.109 0.000 0.213 126 L C 2.154 178.624 176.870 -0.667 0.000 1.072 126 L CA 1.963 56.572 54.840 -0.386 0.000 0.755 126 L CB -1.305 40.530 42.059 -0.373 0.000 0.889 126 L HN 0.255 nan 8.230 nan 0.000 0.432 127 H N -0.719 117.904 119.070 -0.744 0.000 2.387 127 H HA -0.171 4.318 4.556 -0.111 0.000 0.299 127 H C 2.147 177.076 175.328 -0.665 0.000 1.099 127 H CA 1.180 56.611 56.048 -1.027 0.000 1.315 127 H CB 0.160 29.637 29.762 -0.475 0.000 1.380 127 H HN 0.368 nan 8.280 nan 0.000 0.513 128 K N 0.462 120.718 120.400 -0.239 0.000 2.148 128 K HA -0.131 4.124 4.320 -0.109 0.000 0.204 128 K C 2.088 178.642 176.600 -0.077 0.000 1.050 128 K CA 0.786 57.009 56.287 -0.107 0.000 0.942 128 K CB 0.117 32.585 32.500 -0.053 0.000 0.724 128 K HN 0.282 nan 8.250 nan 0.000 0.446 129 Q N -0.170 119.552 119.800 -0.131 0.000 2.224 129 Q HA -0.118 4.157 4.340 -0.109 0.000 0.203 129 Q C 1.720 177.794 176.000 0.123 0.000 0.970 129 Q CA 1.194 56.996 55.803 -0.001 0.000 0.865 129 Q CB -0.194 28.542 28.738 -0.004 0.000 0.922 129 Q HN 0.423 nan 8.270 nan 0.000 0.445 130 Y N 1.255 121.504 120.300 -0.084 0.000 2.403 130 Y HA -0.134 4.352 4.550 -0.107 0.000 0.291 130 Y C 1.784 177.565 175.900 -0.198 0.000 1.143 130 Y CA 0.748 58.733 58.100 -0.191 0.000 1.257 130 Y CB -0.428 37.691 38.460 -0.569 0.000 0.984 130 Y HN 0.304 nan 8.280 nan 0.000 0.550 131 Q N -0.379 119.453 119.800 0.053 0.000 2.360 131 Q HA 0.205 4.480 4.340 -0.109 0.000 0.202 131 Q C -0.007 176.149 176.000 0.260 0.000 0.915 131 Q CA 0.178 55.981 55.803 0.002 0.000 0.943 131 Q CB 0.584 29.358 28.738 0.061 0.000 1.064 131 Q HN 0.341 nan 8.270 nan 0.000 0.511 132 I N 1.516 122.268 120.570 0.303 0.000 2.336 132 I HA 0.156 4.261 4.170 -0.109 0.000 0.292 132 I C -0.213 175.927 176.117 0.038 0.000 0.991 132 I CA -0.930 60.517 61.300 0.245 0.000 1.227 132 I CB 1.767 39.908 38.000 0.234 0.000 1.366 132 I HN -0.183 nan 8.210 nan 0.000 0.466 133 V N 6.461 125.984 119.914 -0.652 0.000 2.485 133 V HA 0.041 4.096 4.120 -0.109 0.000 0.287 133 V C 1.325 177.141 176.094 -0.463 0.000 1.022 133 V CA 0.517 62.297 62.300 -0.866 0.000 1.067 133 V CB 0.836 31.876 31.823 -1.305 0.000 0.967 133 V HN 1.071 nan 8.190 nan 0.000 0.479 134 G N 5.053 113.627 108.800 -0.377 0.000 2.595 134 G HA2 0.111 4.006 3.960 -0.109 0.000 0.213 134 G HA3 0.111 4.006 3.960 -0.109 0.000 0.213 134 G C 0.637 175.399 174.900 -0.231 0.000 1.141 134 G CA -0.033 44.935 45.100 -0.220 0.000 0.806 134 G HN 0.566 nan 8.290 nan 0.000 0.530 135 R N -0.332 119.958 120.500 -0.349 0.000 2.633 135 R HA 0.285 4.560 4.340 -0.109 0.000 0.256 135 R C -1.581 174.489 176.300 -0.383 0.000 1.131 135 R CA -0.742 55.191 56.100 -0.277 0.000 0.994 135 R CB 1.158 31.354 30.300 -0.175 0.000 1.261 135 R HN -0.091 nan 8.270 nan 0.000 0.446 136 I N 5.862 126.235 120.570 -0.328 0.000 2.428 136 I HA 0.120 4.225 4.170 -0.109 0.000 0.289 136 I C 1.049 176.973 176.117 -0.322 0.000 1.019 136 I CA -0.216 60.816 61.300 -0.448 0.000 1.351 136 I CB 1.224 38.874 38.000 -0.584 0.000 1.412 136 I HN 0.701 nan 8.210 nan 0.000 0.513 137 I N 3.862 124.243 120.570 -0.314 0.000 4.139 137 I HA 0.314 4.418 4.170 -0.109 0.000 0.320 137 I C 0.771 176.889 176.117 0.002 0.000 1.290 137 I CA 0.353 61.617 61.300 -0.060 0.000 1.253 137 I CB 0.201 38.240 38.000 0.065 0.000 1.122 137 I HN 0.669 nan 8.210 nan 0.000 0.421 138 A N 0.279 122.965 122.820 -0.223 0.000 2.544 138 A HA 0.611 4.866 4.320 -0.109 0.000 0.291 138 A C -1.153 176.461 177.584 0.048 0.000 1.055 138 A CA -0.566 51.476 52.037 0.007 0.000 0.651 138 A CB 1.168 20.203 19.000 0.058 0.000 1.296 138 A HN 0.345 nan 8.150 nan 0.000 0.431 139 H N -0.526 118.678 119.070 0.224 0.000 2.949 139 H HA 0.839 5.330 4.556 -0.109 0.000 0.356 139 H C -0.369 175.168 175.328 0.348 0.000 1.212 139 H CA -0.127 56.096 56.048 0.292 0.000 1.136 139 H CB 1.183 31.047 29.762 0.171 0.000 1.869 139 H HN 1.081 nan 8.280 nan 0.000 0.556 140 S N 0.047 115.852 115.700 0.175 0.000 2.610 140 S HA 0.051 4.456 4.470 -0.109 0.000 0.273 140 S C 0.894 175.441 174.600 -0.089 0.000 1.274 140 S CA -0.456 57.675 58.200 -0.114 0.000 1.023 140 S CB 1.553 64.627 63.200 -0.210 0.000 0.962 140 S HN 0.793 nan 8.310 nan 0.000 0.523 141 N N 1.122 119.742 118.700 -0.134 0.000 2.171 141 N HA -0.096 4.579 4.740 -0.109 0.000 0.184 141 N C 0.309 175.802 175.510 -0.029 0.000 1.021 141 N CA 0.680 53.688 53.050 -0.069 0.000 0.854 141 N CB -0.096 38.341 38.487 -0.084 0.000 0.994 141 N HN 0.668 nan 8.380 nan 0.000 0.426 142 Q N 1.128 120.890 119.800 -0.064 0.000 2.421 142 Q HA 0.107 4.381 4.340 -0.109 0.000 0.255 142 Q C -0.750 175.244 176.000 -0.010 0.000 1.013 142 Q CA 0.677 56.454 55.803 -0.043 0.000 0.895 142 Q CB 1.158 29.854 28.738 -0.071 0.000 1.271 142 Q HN 0.120 nan 8.270 nan 0.000 0.460 143 K N -0.155 120.250 120.400 0.008 0.000 2.469 143 K HA 0.235 4.490 4.320 -0.109 0.000 0.254 143 K C -0.683 175.940 176.600 0.039 0.000 0.939 143 K CA -0.416 55.892 56.287 0.035 0.000 0.812 143 K CB 1.594 34.117 32.500 0.038 0.000 1.301 143 K HN 0.713 nan 8.250 nan 0.000 0.433 144 S N 1.420 117.165 115.700 0.075 0.000 2.587 144 S HA 0.152 4.557 4.470 -0.109 0.000 0.260 144 S C 1.243 175.881 174.600 0.065 0.000 1.353 144 S CA 0.182 58.431 58.200 0.081 0.000 0.995 144 S CB 1.207 64.493 63.200 0.144 0.000 0.912 144 S HN 0.695 nan 8.310 nan 0.000 0.568 145 A N 1.170 124.024 122.820 0.056 0.000 2.019 145 A HA 0.186 4.441 4.320 -0.109 0.000 0.219 145 A C 2.140 179.749 177.584 0.042 0.000 1.164 145 A CA 1.510 53.571 52.037 0.040 0.000 0.644 145 A CB -1.399 17.623 19.000 0.036 0.000 0.805 145 A HN 1.413 nan 8.150 nan 0.000 0.449 146 A N -1.729 121.138 122.820 0.079 0.000 2.278 146 A HA 0.435 4.689 4.320 -0.109 0.000 0.212 146 A C 1.613 179.177 177.584 -0.034 0.000 1.213 146 A CA 1.025 53.103 52.037 0.068 0.000 0.840 146 A CB -0.942 18.167 19.000 0.181 0.000 0.866 146 A HN 1.857 nan 8.150 nan 0.000 0.489 147 G N -2.025 106.764 108.800 -0.018 0.000 2.137 147 G HA2 -0.270 3.625 3.960 -0.109 0.000 0.237 147 G HA3 -0.270 3.625 3.960 -0.109 0.000 0.237 147 G C -0.280 174.544 174.900 -0.127 0.000 1.002 147 G CA 0.209 45.256 45.100 -0.088 0.000 0.702 147 G HN 0.393 nan 8.290 nan 0.000 0.515 148 Y N 1.298 121.623 120.300 0.040 0.000 2.328 148 Y HA 0.540 5.025 4.550 -0.108 0.000 0.337 148 Y C -1.598 174.305 175.900 0.004 0.000 1.008 148 Y CA -2.231 55.900 58.100 0.051 0.000 1.129 148 Y CB 2.128 40.633 38.460 0.075 0.000 1.185 148 Y HN 0.064 nan 8.280 nan 0.000 0.476 149 P HA 0.182 nan 4.420 nan 0.000 0.285 149 P C -0.912 176.260 177.300 -0.212 0.000 1.269 149 P CA -0.528 62.560 63.100 -0.020 0.000 0.844 149 P CB 1.834 33.557 31.700 0.039 0.000 1.094 150 D N 0.385 120.720 120.400 -0.108 0.000 2.354 150 D HA 0.288 4.862 4.640 -0.109 0.000 0.247 150 D C -0.417 175.853 176.300 -0.051 0.000 1.138 150 D CA 0.491 54.486 54.000 -0.009 0.000 0.958 150 D CB 0.360 41.260 40.800 0.167 0.000 1.144 150 D HN 0.332 nan 8.370 nan 0.000 0.458 151 Y N -0.301 120.197 120.300 0.330 0.000 2.462 151 Y HA 0.235 4.720 4.550 -0.109 0.000 0.346 151 Y C -0.501 175.295 175.900 -0.172 0.000 0.976 151 Y CA -1.162 56.995 58.100 0.095 0.000 1.044 151 Y CB 1.467 39.884 38.460 -0.072 0.000 1.230 151 Y HN 0.221 nan 8.280 nan 0.000 0.455 152 Y N 3.128 123.048 120.300 -0.632 0.000 2.477 152 Y HA 0.435 4.920 4.550 -0.108 0.000 0.349 152 Y C -0.532 174.962 175.900 -0.677 0.000 0.977 152 Y CA -1.252 56.208 58.100 -1.066 0.000 1.214 152 Y CB 0.098 37.673 38.460 -1.476 0.000 1.124 152 Y HN 0.670 nan 8.280 nan 0.000 0.521 153 C N 6.288 125.022 119.300 -0.943 0.000 2.358 153 C HA 0.465 4.860 4.460 -0.109 0.000 0.342 153 C C -0.072 174.139 174.990 -1.299 0.000 1.234 153 C CA -1.358 57.005 59.018 -1.092 0.000 1.969 153 C CB 0.837 27.768 27.740 -1.348 0.000 2.346 153 C HN 0.623 nan 8.230 nan 0.000 0.525 154 K N 1.930 121.681 120.400 -1.082 0.000 2.240 154 K HA 0.293 4.548 4.320 -0.109 0.000 0.271 154 K C -1.314 174.748 176.600 -0.896 0.000 1.018 154 K CA -0.167 55.557 56.287 -0.938 0.000 0.874 154 K CB 0.612 32.649 32.500 -0.773 0.000 1.098 154 K HN 0.809 nan 8.250 nan 0.000 0.458 155 W N 3.364 124.438 121.300 -0.377 0.000 2.365 155 W HA 0.244 4.840 4.660 -0.107 0.000 0.316 155 W C 0.823 177.228 176.519 -0.190 0.000 1.164 155 W CA -0.756 56.433 57.345 -0.260 0.000 1.204 155 W CB 0.784 30.123 29.460 -0.201 0.000 1.213 155 W HN 0.252 nan 8.180 nan 0.000 0.539 156 Q N 1.598 121.479 119.800 0.136 0.000 2.300 156 Q HA 0.144 4.419 4.340 -0.109 0.000 0.280 156 Q C 1.151 177.256 176.000 0.175 0.000 1.033 156 Q CA 1.430 57.291 55.803 0.095 0.000 0.903 156 Q CB 0.745 29.540 28.738 0.096 0.000 1.195 156 Q HN 0.981 nan 8.270 nan 0.000 0.386 157 G N 2.218 111.092 108.800 0.123 0.000 2.205 157 G HA2 -0.266 3.629 3.960 -0.109 0.000 0.261 157 G HA3 -0.266 3.629 3.960 -0.109 0.000 0.261 157 G C 0.025 174.975 174.900 0.084 0.000 0.980 157 G CA 0.112 45.321 45.100 0.181 0.000 0.632 157 G HN 0.450 nan 8.290 nan 0.000 0.533 158 L N 1.767 122.986 121.223 -0.007 0.000 2.362 158 L HA 0.534 4.808 4.340 -0.109 0.000 0.271 158 L C -1.749 175.085 176.870 -0.060 0.000 1.002 158 L CA -2.473 52.307 54.840 -0.100 0.000 0.818 158 L CB 2.195 44.145 42.059 -0.182 0.000 1.298 158 L HN -0.087 nan 8.230 nan 0.000 0.420 159 P HA -0.022 nan 4.420 nan 0.000 0.271 159 P C 0.069 177.380 177.300 0.019 0.000 1.233 159 P CA -0.114 63.011 63.100 0.043 0.000 0.789 159 P CB 0.605 32.343 31.700 0.062 0.000 0.951 160 Y N 0.153 120.443 120.300 -0.017 0.000 2.465 160 Y HA -0.177 4.308 4.550 -0.108 0.000 0.289 160 Y C 2.644 178.544 175.900 -0.001 0.000 1.150 160 Y CA 2.075 60.160 58.100 -0.026 0.000 1.293 160 Y CB -0.948 37.506 38.460 -0.011 0.000 0.977 160 Y HN 0.369 nan 8.280 nan 0.000 0.556 161 S N -0.948 114.835 115.700 0.138 0.000 2.555 161 S HA -0.076 4.329 4.470 -0.109 0.000 0.230 161 S C 1.187 175.827 174.600 0.067 0.000 0.978 161 S CA 0.814 59.075 58.200 0.102 0.000 0.934 161 S CB -0.079 63.169 63.200 0.079 0.000 0.766 161 S HN 0.367 nan 8.310 nan 0.000 0.533 162 E N 0.313 120.534 120.200 0.034 0.000 2.481 162 E HA 0.249 4.534 4.350 -0.109 0.000 0.198 162 E C 0.283 176.931 176.600 0.080 0.000 1.027 162 E CA -0.262 56.167 56.400 0.049 0.000 0.900 162 E CB -0.355 29.361 29.700 0.028 0.000 0.993 162 E HN 0.466 nan 8.360 nan 0.000 0.482 163 C N 2.310 121.545 119.300 -0.108 0.000 2.702 163 C HA 0.308 4.702 4.460 -0.109 0.000 0.411 163 C C 1.113 175.875 174.990 -0.379 0.000 1.286 163 C CA -0.111 58.624 59.018 -0.472 0.000 1.979 163 C CB -0.357 26.838 27.740 -0.908 0.000 2.728 163 C HN 0.376 nan 8.230 nan 0.000 0.652 164 S N 0.683 116.090 115.700 -0.488 0.000 2.550 164 S HA 0.548 4.953 4.470 -0.109 0.000 0.270 164 S C -1.492 173.013 174.600 -0.159 0.000 1.145 164 S CA -0.843 57.293 58.200 -0.107 0.000 0.852 164 S CB 0.395 63.724 63.200 0.216 0.000 1.119 164 S HN 0.730 nan 8.310 nan 0.000 0.465 165 W N 1.548 122.963 121.300 0.192 0.000 2.238 165 W HA 0.526 5.121 4.660 -0.109 0.000 0.321 165 W C 0.611 177.210 176.519 0.133 0.000 1.293 165 W CA 0.319 57.779 57.345 0.191 0.000 1.204 165 W CB 0.596 30.150 29.460 0.157 0.000 1.167 165 W HN 0.551 nan 8.180 nan 0.000 0.553 166 E N 1.991 122.394 120.200 0.338 0.000 2.317 166 E HA 0.040 4.325 4.350 -0.109 0.000 0.270 166 E C -0.927 175.815 176.600 0.238 0.000 0.885 166 E CA -0.964 55.604 56.400 0.279 0.000 0.760 166 E CB 1.735 31.594 29.700 0.264 0.000 1.227 166 E HN 0.428 nan 8.360 nan 0.000 0.434 167 D N 1.268 121.771 120.400 0.171 0.000 2.531 167 D HA -0.056 4.518 4.640 -0.109 0.000 0.239 167 D C 1.023 177.384 176.300 0.101 0.000 1.144 167 D CA 0.535 54.596 54.000 0.101 0.000 0.869 167 D CB 0.978 41.810 40.800 0.053 0.000 1.160 167 D HN 0.606 nan 8.370 nan 0.000 0.484 168 G N 3.734 112.589 108.800 0.090 0.000 2.446 168 G HA2 -0.272 3.623 3.960 -0.109 0.000 0.217 168 G HA3 -0.272 3.623 3.960 -0.109 0.000 0.217 168 G C 1.519 176.317 174.900 -0.169 0.000 1.168 168 G CA 1.199 46.397 45.100 0.163 0.000 0.771 168 G HN 0.671 nan 8.290 nan 0.000 0.551 169 A N 0.563 123.015 122.820 -0.614 0.000 1.892 169 A HA -0.032 4.223 4.320 -0.109 0.000 0.218 169 A C 2.407 179.777 177.584 -0.357 0.000 1.188 169 A CA 1.658 53.120 52.037 -0.959 0.000 0.631 169 A CB -0.554 18.076 19.000 -0.617 0.000 0.822 169 A HN 0.440 nan 8.150 nan 0.000 0.447 170 L N -0.420 120.696 121.223 -0.178 0.000 1.970 170 L HA -0.187 4.088 4.340 -0.109 0.000 0.212 170 L C 2.307 179.170 176.870 -0.012 0.000 1.071 170 L CA 1.656 56.427 54.840 -0.115 0.000 0.751 170 L CB -0.280 41.669 42.059 -0.184 0.000 0.889 170 L HN 0.328 nan 8.230 nan 0.000 0.432 171 I N 0.263 120.887 120.570 0.090 0.000 2.264 171 I HA -0.259 3.846 4.170 -0.109 0.000 0.248 171 I C 2.868 179.094 176.117 0.181 0.000 1.111 171 I CA 1.789 63.239 61.300 0.249 0.000 1.382 171 I CB -1.538 36.596 38.000 0.223 0.000 1.060 171 I HN 0.489 nan 8.210 nan 0.000 0.418 172 S N 0.779 116.535 115.700 0.094 0.000 2.399 172 S HA -0.168 4.237 4.470 -0.109 0.000 0.231 172 S C 1.865 176.482 174.600 0.028 0.000 1.022 172 S CA 0.739 58.998 58.200 0.099 0.000 0.983 172 S CB -0.460 62.864 63.200 0.206 0.000 0.803 172 S HN 0.426 nan 8.310 nan 0.000 0.480 173 K N 0.965 121.353 120.400 -0.020 0.000 2.280 173 K HA 0.002 4.257 4.320 -0.109 0.000 0.202 173 K C 2.173 178.696 176.600 -0.130 0.000 1.047 173 K CA 1.324 57.586 56.287 -0.043 0.000 0.942 173 K CB -0.066 32.417 32.500 -0.028 0.000 0.739 173 K HN 0.516 nan 8.250 nan 0.000 0.457 174 K N -0.841 119.394 120.400 -0.275 0.000 2.544 174 K HA 0.099 4.354 4.320 -0.109 0.000 0.213 174 K C -0.096 176.021 176.600 -0.804 0.000 1.392 174 K CA -0.026 55.899 56.287 -0.604 0.000 0.980 174 K CB 0.746 32.697 32.500 -0.915 0.000 1.177 174 K HN -0.089 nan 8.250 nan 0.000 0.570 175 F N 1.576 121.524 119.950 -0.003 0.000 2.908 175 F HA 0.286 4.747 4.527 -0.110 0.000 0.328 175 F C 1.283 177.054 175.800 -0.048 0.000 1.211 175 F CA -0.586 57.393 58.000 -0.034 0.000 1.291 175 F CB 0.811 39.768 39.000 -0.073 0.000 0.962 175 F HN -0.013 nan 8.300 nan 0.000 0.505 176 Q N 1.698 121.532 119.800 0.056 0.000 2.234 176 Q HA -0.154 4.120 4.340 -0.109 0.000 0.206 176 Q C 2.143 178.181 176.000 0.063 0.000 0.980 176 Q CA 1.920 57.760 55.803 0.062 0.000 0.869 176 Q CB -0.098 28.672 28.738 0.053 0.000 0.912 176 Q HN 0.471 nan 8.270 nan 0.000 0.436 177 A N -0.617 122.241 122.820 0.064 0.000 1.858 177 A HA -0.202 4.052 4.320 -0.109 0.000 0.216 177 A C 2.439 180.059 177.584 0.061 0.000 1.190 177 A CA 1.475 53.549 52.037 0.062 0.000 0.617 177 A CB -1.210 17.826 19.000 0.060 0.000 0.827 177 A HN 0.585 nan 8.150 nan 0.000 0.443 178 C N -0.501 118.834 119.300 0.059 0.000 2.413 178 C HA -0.122 4.273 4.460 -0.109 0.000 0.277 178 C C 2.580 177.557 174.990 -0.023 0.000 1.265 178 C CA 1.026 60.043 59.018 -0.003 0.000 1.752 178 C CB -1.416 26.284 27.740 -0.067 0.000 1.998 178 C HN 0.605 nan 8.230 nan 0.000 0.489 179 I N 0.713 121.257 120.570 -0.042 0.000 2.252 179 I HA -0.176 3.929 4.170 -0.109 0.000 0.245 179 I C 2.184 178.453 176.117 0.253 0.000 1.102 179 I CA 1.512 62.792 61.300 -0.033 0.000 1.385 179 I CB -0.597 37.349 38.000 -0.090 0.000 1.064 179 I HN 0.340 nan 8.210 nan 0.000 0.414 180 D N 0.861 121.366 120.400 0.175 0.000 2.117 180 D HA -0.174 4.401 4.640 -0.109 0.000 0.197 180 D C 2.081 178.487 176.300 0.176 0.000 0.987 180 D CA 1.266 55.377 54.000 0.185 0.000 0.829 180 D CB -0.210 40.649 40.800 0.097 0.000 0.961 180 D HN 0.405 nan 8.370 nan 0.000 0.460 181 E N -0.399 119.872 120.200 0.119 0.000 2.110 181 E HA -0.195 4.090 4.350 -0.109 0.000 0.193 181 E C 1.970 178.621 176.600 0.086 0.000 0.988 181 E CA 0.495 56.945 56.400 0.083 0.000 0.804 181 E CB -0.177 29.555 29.700 0.054 0.000 0.745 181 E HN 0.345 nan 8.360 nan 0.000 0.458 182 Y N 0.608 120.883 120.300 -0.041 0.000 2.097 182 Y HA -0.274 4.211 4.550 -0.108 0.000 0.282 182 Y C 1.747 177.548 175.900 -0.166 0.000 1.152 182 Y CA 1.670 59.679 58.100 -0.151 0.000 1.136 182 Y CB -0.528 37.759 38.460 -0.288 0.000 0.975 182 Y HN -0.050 nan 8.280 nan 0.000 0.498 183 F N -0.251 119.596 119.950 -0.173 0.000 2.234 183 F HA -0.145 4.316 4.527 -0.109 0.000 0.299 183 F C 2.590 178.295 175.800 -0.157 0.000 1.087 183 F CA 1.461 59.309 58.000 -0.253 0.000 1.340 183 F CB -0.614 38.330 39.000 -0.093 0.000 1.031 183 F HN -0.029 nan 8.300 nan 0.000 0.500 184 S N -0.016 115.732 115.700 0.081 0.000 2.382 184 S HA -0.142 4.263 4.470 -0.109 0.000 0.228 184 S C 1.562 176.156 174.600 -0.009 0.000 1.027 184 S CA 0.845 59.069 58.200 0.040 0.000 0.991 184 S CB -0.362 62.865 63.200 0.045 0.000 0.823 184 S HN 0.334 nan 8.310 nan 0.000 0.469 185 R N 1.310 121.782 120.500 -0.046 0.000 2.386 185 R HA 0.163 4.437 4.340 -0.109 0.000 0.216 185 R C -0.468 175.782 176.300 -0.084 0.000 1.119 185 R CA 0.029 56.097 56.100 -0.053 0.000 1.158 185 R CB -0.352 29.916 30.300 -0.054 0.000 1.057 185 R HN 0.048 nan 8.270 nan 0.000 0.489 186 K N 1.664 122.019 120.400 -0.075 0.000 6.595 186 K HA -0.165 4.090 4.320 -0.109 0.000 0.817 186 K C -0.519 175.980 176.600 -0.167 0.000 2.257 186 K CA 0.341 56.589 56.287 -0.066 0.000 1.680 186 K CB -0.266 32.209 32.500 -0.041 0.000 2.220 186 K HN 0.458 nan 8.250 nan 0.000 0.275 187 K N 0.000 120.318 120.400 -0.136 0.000 2.780 187 K HA 0.000 4.255 4.320 -0.109 0.000 0.191 187 K CA 0.000 56.109 56.287 -0.297 0.000 0.838 187 K CB 0.000 32.575 32.500 0.124 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543