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 1okj_1_A DATA FIRST_RESID -1 DATA SEQUENCE GLRILAIDTA TEAcSVALWN DGTVNAHFEL cPREHTQRIL PMVQDILTTS DATA SEQUENCE GTSLTDINAL AYGRGPGSFT GVRIGIGIAQ GLALGAELPM IGVSTLMTMA DATA SEQUENCE QGAWRKNGAT RVLAAIDARM GEVYWAEYQR DENGIWHGEE TEAVLKPEIV DATA SEQUENCE HERMQQLSGE WVTVGTGWQA WPDLGKESGL VLRDGEVLLP AAEDMLPIAC DATA SEQUENCE QMFAEGKTVA VEHAEPVYLR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.961 174.900 0.102 0.000 0.946 -1 G CA 0.000 45.145 45.100 0.076 0.000 0.502 0 L N 0.541 121.854 121.223 0.150 0.000 2.307 0 L HA 0.827 5.167 4.340 -0.000 0.000 0.284 0 L C -0.432 176.566 176.870 0.212 0.000 1.023 0 L CA -0.840 54.102 54.840 0.169 0.000 0.810 0 L CB 1.388 43.573 42.059 0.209 0.000 1.231 0 L HN 0.579 nan 8.230 nan 0.000 0.423 1 R N 5.580 126.141 120.500 0.103 0.000 2.532 1 R HA 0.659 4.999 4.340 -0.000 0.000 0.297 1 R C -1.432 174.871 176.300 0.005 0.000 0.984 1 R CA -0.485 55.688 56.100 0.120 0.000 0.884 1 R CB 2.342 32.672 30.300 0.051 0.000 1.182 1 R HN 0.548 nan 8.270 nan 0.000 0.442 2 I N 3.669 124.285 120.570 0.077 0.000 2.533 2 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 2 I C -1.238 174.899 176.117 0.033 0.000 1.056 2 I CA -1.082 60.191 61.300 -0.046 0.000 1.057 2 I CB 2.189 40.092 38.000 -0.161 0.000 1.240 2 I HN 0.299 nan 8.210 nan 0.000 0.423 3 L N 6.621 127.844 121.223 0.001 0.000 2.287 3 L HA 0.805 5.145 4.340 -0.000 0.000 0.287 3 L C -0.225 176.661 176.870 0.027 0.000 1.022 3 L CA -0.054 54.803 54.840 0.028 0.000 0.814 3 L CB 1.188 43.260 42.059 0.022 0.000 1.217 3 L HN 0.684 nan 8.230 nan 0.000 0.420 4 A N 6.531 129.376 122.820 0.043 0.000 2.324 4 A HA 0.841 5.161 4.320 -0.000 0.000 0.330 4 A C -0.755 176.864 177.584 0.059 0.000 1.165 4 A CA -0.510 51.553 52.037 0.042 0.000 0.813 4 A CB 0.627 19.648 19.000 0.035 0.000 1.197 4 A HN 0.700 nan 8.150 nan 0.000 0.484 5 I N 1.288 121.900 120.570 0.070 0.000 2.582 5 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 5 I C -1.442 174.725 176.117 0.083 0.000 1.066 5 I CA -0.491 60.853 61.300 0.074 0.000 1.053 5 I CB 2.549 40.592 38.000 0.072 0.000 1.241 5 I HN 0.741 nan 8.210 nan 0.000 0.421 6 D N 2.781 123.223 120.400 0.069 0.000 2.936 6 D HA 0.446 5.086 4.640 -0.000 0.000 0.238 6 D C -0.114 176.221 176.300 0.059 0.000 1.248 6 D CA -0.247 53.796 54.000 0.072 0.000 0.903 6 D CB 1.772 42.617 40.800 0.075 0.000 1.544 6 D HN 0.617 nan 8.370 nan 0.000 0.543 7 T N 0.325 114.934 114.554 0.092 0.000 3.262 7 T HA 0.398 4.748 4.350 -0.000 0.000 0.300 7 T C 1.443 176.284 174.700 0.235 0.000 0.959 7 T CA 0.302 62.506 62.100 0.172 0.000 0.936 7 T CB 0.404 69.398 68.868 0.209 0.000 1.169 7 T HN 0.269 nan 8.240 nan 0.000 0.532 8 A N 2.268 125.160 122.820 0.120 0.000 1.933 8 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 8 A C 1.802 179.446 177.584 0.100 0.000 1.175 8 A CA 1.751 53.834 52.037 0.076 0.000 0.628 8 A CB -0.832 18.194 19.000 0.044 0.000 0.814 8 A HN 0.795 nan 8.150 nan 0.000 0.444 9 T N -4.408 110.227 114.554 0.135 0.000 2.708 9 T HA 0.473 4.823 4.350 -0.000 0.000 0.256 9 T C 0.599 175.413 174.700 0.189 0.000 0.946 9 T CA 0.160 62.346 62.100 0.143 0.000 1.039 9 T CB 0.529 69.472 68.868 0.125 0.000 1.557 9 T HN 0.039 nan 8.240 nan 0.000 0.576 10 E N 0.508 120.788 120.200 0.133 0.000 2.409 10 E HA 0.294 4.644 4.350 -0.000 0.000 0.198 10 E C 0.652 177.244 176.600 -0.015 0.000 1.024 10 E CA 0.734 57.192 56.400 0.096 0.000 0.861 10 E CB -0.322 29.416 29.700 0.064 0.000 0.788 10 E HN 0.734 nan 8.360 nan 0.000 0.521 11 A N 0.167 122.968 122.820 -0.031 0.000 2.312 11 A HA 0.537 4.857 4.320 -0.000 0.000 0.328 11 A C -0.366 177.088 177.584 -0.218 0.000 1.158 11 A CA -0.825 51.077 52.037 -0.226 0.000 0.821 11 A CB 0.627 19.513 19.000 -0.190 0.000 1.170 11 A HN 0.298 nan 8.150 nan 0.000 0.490 12 c N 1.499 119.889 118.600 -0.351 0.000 2.396 12 c HA 0.913 5.483 4.570 -0.000 0.000 0.321 12 c C 0.085 174.042 174.090 -0.223 0.000 1.233 12 c CA -0.683 55.504 56.329 -0.236 0.000 1.440 12 c CB 0.048 42.383 42.510 -0.292 0.000 2.110 12 c HN 1.118 nan 8.230 nan 0.000 0.473 13 S N 1.175 116.837 115.700 -0.064 0.000 2.550 13 S HA 0.897 5.367 4.470 -0.000 0.000 0.270 13 S C -1.328 173.319 174.600 0.079 0.000 1.145 13 S CA -0.599 57.625 58.200 0.040 0.000 0.852 13 S CB 1.274 64.596 63.200 0.203 0.000 1.119 13 S HN 0.901 nan 8.310 nan 0.000 0.465 14 V N 0.338 120.319 119.914 0.112 0.000 2.876 14 V HA 0.991 5.111 4.120 -0.000 0.000 0.312 14 V C -0.349 175.801 176.094 0.093 0.000 1.085 14 V CA -0.305 62.052 62.300 0.096 0.000 0.945 14 V CB 1.703 33.584 31.823 0.095 0.000 1.017 14 V HN 1.572 nan 8.190 nan 0.000 0.428 15 A N 3.310 126.173 122.820 0.073 0.000 2.513 15 A HA 0.800 5.120 4.320 -0.000 0.000 0.296 15 A C -1.860 175.765 177.584 0.068 0.000 1.052 15 A CA -0.409 51.665 52.037 0.062 0.000 0.714 15 A CB 1.585 20.635 19.000 0.083 0.000 1.279 15 A HN 0.973 nan 8.150 nan 0.000 0.397 16 L N 3.283 124.537 121.223 0.051 0.000 2.313 16 L HA 0.711 5.051 4.340 -0.000 0.000 0.283 16 L C -0.772 176.157 176.870 0.099 0.000 1.013 16 L CA -0.432 54.447 54.840 0.066 0.000 0.816 16 L CB 1.103 43.174 42.059 0.020 0.000 1.236 16 L HN 0.777 nan 8.230 nan 0.000 0.419 17 W N 6.765 128.044 121.300 -0.036 0.000 2.349 17 W HA 0.372 5.032 4.660 -0.000 0.000 0.309 17 W C -1.031 175.466 176.519 -0.036 0.000 1.083 17 W CA -0.490 56.835 57.345 -0.032 0.000 1.224 17 W CB 1.264 30.703 29.460 -0.035 0.000 1.256 17 W HN 0.643 nan 8.180 nan 0.000 0.461 18 N N 6.252 124.699 118.700 -0.422 0.000 2.746 18 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 18 N C 0.197 175.470 175.510 -0.395 0.000 1.146 18 N CA 0.094 52.991 53.050 -0.255 0.000 0.828 18 N CB 0.393 38.789 38.487 -0.152 0.000 1.158 18 N HN 0.549 nan 8.380 nan 0.000 0.519 19 D N 1.659 121.880 120.400 -0.299 0.000 3.177 19 D HA -0.210 4.430 4.640 -0.000 0.000 0.179 19 D C 0.831 176.902 176.300 -0.382 0.000 1.613 19 D CA 2.216 56.126 54.000 -0.151 0.000 2.105 19 D CB -0.957 39.786 40.800 -0.094 0.000 1.351 19 D HN 0.643 nan 8.370 nan 0.000 0.417 20 G N -1.497 106.858 108.800 -0.743 0.000 4.452 20 G HA2 0.073 4.033 3.960 -0.000 0.000 0.157 20 G HA3 0.073 4.033 3.960 -0.000 0.000 0.157 20 G C -0.035 174.468 174.900 -0.662 0.000 0.823 20 G CA 0.526 45.170 45.100 -0.760 0.000 0.808 20 G HN 0.227 nan 8.290 nan 0.000 0.443 21 T N 2.541 116.779 114.554 -0.526 0.000 2.737 21 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 21 T C 0.257 174.747 174.700 -0.352 0.000 0.922 21 T CA 0.015 61.911 62.100 -0.340 0.000 1.079 21 T CB 1.564 70.298 68.868 -0.223 0.000 0.892 21 T HN 0.835 nan 8.240 nan 0.000 0.514 22 V N 2.413 122.181 119.914 -0.244 0.000 2.370 22 V HA 0.546 4.666 4.120 -0.000 0.000 0.279 22 V C -0.179 175.858 176.094 -0.095 0.000 1.029 22 V CA -0.891 61.328 62.300 -0.136 0.000 0.870 22 V CB 0.771 32.565 31.823 -0.048 0.000 0.984 22 V HN 0.812 nan 8.190 nan 0.000 0.451 23 N N 3.692 122.343 118.700 -0.082 0.000 2.479 23 N HA 0.758 5.498 4.740 -0.000 0.000 0.261 23 N C -0.473 174.967 175.510 -0.117 0.000 0.979 23 N CA -0.263 52.721 53.050 -0.109 0.000 0.930 23 N CB 1.915 40.337 38.487 -0.108 0.000 1.172 23 N HN 1.040 nan 8.380 nan 0.000 0.499 24 A N 2.122 124.851 122.820 -0.151 0.000 2.479 24 A HA 0.670 4.990 4.320 -0.000 0.000 0.296 24 A C -1.416 176.041 177.584 -0.212 0.000 1.121 24 A CA -0.573 51.395 52.037 -0.116 0.000 0.743 24 A CB 1.483 20.486 19.000 0.005 0.000 1.323 24 A HN 0.610 nan 8.150 nan 0.000 0.415 25 H N -0.708 118.414 119.070 0.087 0.000 2.821 25 H HA 0.717 5.273 4.556 -0.000 0.000 0.373 25 H C -2.000 173.433 175.328 0.175 0.000 1.165 25 H CA -0.521 55.584 56.048 0.096 0.000 1.154 25 H CB 1.907 31.697 29.762 0.046 0.000 1.765 25 H HN 0.625 nan 8.280 nan 0.000 0.549 26 F N 0.874 120.909 119.950 0.143 0.000 2.596 26 F HA 0.431 4.958 4.527 -0.000 0.000 0.311 26 F C -1.180 174.641 175.800 0.036 0.000 1.116 26 F CA -0.241 57.800 58.000 0.067 0.000 0.957 26 F CB 1.697 40.727 39.000 0.049 0.000 1.250 26 F HN 0.575 nan 8.300 nan 0.000 0.444 27 E N 3.990 123.770 120.200 -0.699 0.000 2.439 27 E HA 0.446 4.796 4.350 -0.000 0.000 0.279 27 E C -1.781 174.455 176.600 -0.607 0.000 1.077 27 E CA -0.998 55.130 56.400 -0.453 0.000 0.849 27 E CB 2.499 32.059 29.700 -0.234 0.000 1.408 27 E HN 0.536 nan 8.360 nan 0.000 0.457 28 L N 1.585 122.617 121.223 -0.317 0.000 2.292 28 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 28 L C -0.375 176.364 176.870 -0.217 0.000 1.065 28 L CA -0.891 53.806 54.840 -0.238 0.000 0.806 28 L CB 0.693 42.688 42.059 -0.106 0.000 1.175 28 L HN 0.577 nan 8.230 nan 0.000 0.431 29 c N 4.229 122.677 118.600 -0.253 0.000 2.648 29 c HA 0.226 4.796 4.570 -0.000 0.000 0.419 29 c C -1.087 172.911 174.090 -0.154 0.000 1.352 29 c CA -1.234 54.920 56.329 -0.292 0.000 1.816 29 c CB -0.804 41.329 42.510 -0.629 0.000 2.598 29 c HN 0.570 nan 8.230 nan 0.000 0.598 30 P HA 0.199 nan 4.420 nan 0.000 0.286 30 P C 0.663 177.954 177.300 -0.015 0.000 1.293 30 P CA -0.287 62.779 63.100 -0.056 0.000 0.770 30 P CB 0.638 32.305 31.700 -0.055 0.000 1.206 31 R N -0.803 119.699 120.500 0.003 0.000 2.096 31 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 31 R C 0.889 177.215 176.300 0.044 0.000 1.139 31 R CA 1.394 57.510 56.100 0.027 0.000 0.952 31 R CB -0.512 29.798 30.300 0.017 0.000 0.854 31 R HN 0.495 nan 8.270 nan 0.000 0.436 32 E N 0.880 121.094 120.200 0.023 0.000 1.814 32 E HA -0.050 4.300 4.350 -0.000 0.000 0.264 32 E C 0.642 177.265 176.600 0.038 0.000 1.179 32 E CA 0.129 56.549 56.400 0.033 0.000 0.972 32 E CB -0.348 29.358 29.700 0.010 0.000 1.077 32 E HN 0.171 nan 8.360 nan 0.000 0.417 33 H N 2.583 121.642 119.070 -0.018 0.000 2.273 33 H HA -0.265 4.291 4.556 -0.000 0.000 0.284 33 H C 1.017 176.325 175.328 -0.034 0.000 1.113 33 H CA 2.690 58.723 56.048 -0.025 0.000 1.169 33 H CB 0.144 29.895 29.762 -0.017 0.000 1.349 33 H HN 0.545 nan 8.280 nan 0.000 0.484 34 T N -1.439 113.128 114.554 0.021 0.000 3.122 34 T HA 0.029 4.378 4.350 -0.000 0.000 0.250 34 T C 1.617 176.290 174.700 -0.045 0.000 1.067 34 T CA 0.518 62.596 62.100 -0.038 0.000 0.966 34 T CB 0.057 68.949 68.868 0.041 0.000 1.002 34 T HN 0.445 nan 8.240 nan 0.000 0.542 35 Q N 0.798 120.573 119.800 -0.042 0.000 2.376 35 Q HA -0.163 4.177 4.340 -0.000 0.000 0.211 35 Q C 1.760 177.728 176.000 -0.053 0.000 0.986 35 Q CA 1.033 56.813 55.803 -0.038 0.000 0.886 35 Q CB 0.000 28.719 28.738 -0.032 0.000 0.927 35 Q HN 0.279 nan 8.270 nan 0.000 0.457 36 R N -0.473 119.980 120.500 -0.078 0.000 2.335 36 R HA 0.133 4.473 4.340 -0.000 0.000 0.210 36 R C 1.892 178.149 176.300 -0.073 0.000 0.892 36 R CA -0.057 55.992 56.100 -0.085 0.000 1.048 36 R CB 0.172 30.403 30.300 -0.115 0.000 1.067 36 R HN 0.304 nan 8.270 nan 0.000 0.524 37 I N 1.006 121.539 120.570 -0.061 0.000 2.127 37 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 37 I C 2.282 178.389 176.117 -0.016 0.000 1.075 37 I CA 1.233 62.512 61.300 -0.034 0.000 1.334 37 I CB -0.794 37.193 38.000 -0.023 0.000 1.040 37 I HN 0.072 nan 8.210 nan 0.000 0.405 38 L N 0.683 121.896 121.223 -0.016 0.000 2.012 38 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 38 L C 0.113 176.977 176.870 -0.010 0.000 1.073 38 L CA 2.463 57.298 54.840 -0.008 0.000 0.748 38 L CB -2.649 39.404 42.059 -0.010 0.000 0.891 38 L HN 0.133 nan 8.230 nan 0.000 0.431 39 P HA -0.169 nan 4.420 nan 0.000 0.215 39 P C 2.108 179.391 177.300 -0.028 0.000 1.153 39 P CA 1.439 64.519 63.100 -0.033 0.000 0.853 39 P CB -0.014 31.652 31.700 -0.056 0.000 0.788 40 M N -1.427 118.153 119.600 -0.033 0.000 2.117 40 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 40 M C 1.978 178.346 176.300 0.113 0.000 1.065 40 M CA 1.615 56.930 55.300 0.024 0.000 1.114 40 M CB -1.054 31.569 32.600 0.037 0.000 1.361 40 M HN -0.189 nan 8.290 nan 0.000 0.408 41 V N 0.560 120.510 119.914 0.061 0.000 2.343 41 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 41 V C 2.271 178.396 176.094 0.050 0.000 1.051 41 V CA 1.799 64.133 62.300 0.057 0.000 1.036 41 V CB -0.822 31.021 31.823 0.033 0.000 0.654 41 V HN 0.540 nan 8.190 nan 0.000 0.451 42 Q N -0.498 119.323 119.800 0.036 0.000 2.084 42 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 42 Q C 2.187 178.213 176.000 0.044 0.000 0.978 42 Q CA 1.727 57.547 55.803 0.028 0.000 0.844 42 Q CB -0.367 28.379 28.738 0.013 0.000 0.898 42 Q HN 0.662 nan 8.270 nan 0.000 0.426 43 D N 1.051 121.491 120.400 0.067 0.000 2.117 43 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 43 D C 1.862 178.235 176.300 0.122 0.000 0.987 43 D CA 0.927 54.990 54.000 0.106 0.000 0.829 43 D CB 0.047 40.938 40.800 0.152 0.000 0.961 43 D HN 0.228 nan 8.370 nan 0.000 0.460 44 I N 0.571 121.219 120.570 0.129 0.000 2.202 44 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 44 I C 2.626 178.756 176.117 0.022 0.000 1.091 44 I CA 0.557 61.885 61.300 0.048 0.000 1.368 44 I CB -0.174 37.847 38.000 0.036 0.000 1.058 44 I HN 0.045 nan 8.210 nan 0.000 0.410 45 L N -0.091 121.149 121.223 0.029 0.000 2.046 45 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 45 L C 2.634 179.510 176.870 0.011 0.000 1.077 45 L CA 1.553 56.402 54.840 0.016 0.000 0.747 45 L CB -1.011 41.058 42.059 0.017 0.000 0.896 45 L HN 0.251 nan 8.230 nan 0.000 0.432 46 T N -1.276 113.289 114.554 0.018 0.000 2.701 46 T HA -0.165 4.185 4.350 -0.000 0.000 0.263 46 T C 1.891 176.597 174.700 0.009 0.000 1.040 46 T CA 1.922 64.031 62.100 0.014 0.000 1.147 46 T CB -0.297 68.581 68.868 0.018 0.000 0.865 46 T HN 0.312 nan 8.240 nan 0.000 0.426 47 T N 2.127 116.690 114.554 0.015 0.000 2.881 47 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 47 T C 2.246 176.939 174.700 -0.011 0.000 1.068 47 T CA 1.477 63.580 62.100 0.006 0.000 1.131 47 T CB -0.327 68.549 68.868 0.012 0.000 0.871 47 T HN 0.577 nan 8.240 nan 0.000 0.479 48 S N 0.139 115.829 115.700 -0.015 0.000 2.548 48 S HA 0.356 4.826 4.470 -0.000 0.000 0.215 48 S C 1.834 176.422 174.600 -0.020 0.000 0.976 48 S CA 0.521 58.705 58.200 -0.027 0.000 0.908 48 S CB -0.186 62.994 63.200 -0.033 0.000 0.781 48 S HN 0.642 nan 8.310 nan 0.000 0.519 49 G N 0.924 109.718 108.800 -0.011 0.000 2.168 49 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 49 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 49 G C 0.136 175.032 174.900 -0.007 0.000 0.997 49 G CA 0.581 45.676 45.100 -0.008 0.000 0.708 49 G HN 0.623 nan 8.290 nan 0.000 0.520 50 T N 0.066 114.616 114.554 -0.007 0.000 2.922 50 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 50 T C 0.282 174.982 174.700 0.001 0.000 1.005 50 T CA 0.483 62.580 62.100 -0.004 0.000 1.061 50 T CB 1.776 70.641 68.868 -0.005 0.000 1.007 50 T HN 0.490 nan 8.240 nan 0.000 0.502 51 S N 1.122 116.823 115.700 0.003 0.000 2.482 51 S HA 0.414 4.884 4.470 -0.000 0.000 0.303 51 S C 1.283 175.886 174.600 0.006 0.000 1.091 51 S CA -0.849 57.354 58.200 0.005 0.000 1.057 51 S CB 0.588 63.791 63.200 0.005 0.000 1.031 51 S HN 0.676 nan 8.310 nan 0.000 0.485 52 L N 3.253 124.480 121.223 0.007 0.000 2.129 52 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 52 L C 2.786 179.660 176.870 0.007 0.000 1.087 52 L CA 1.695 56.539 54.840 0.007 0.000 0.757 52 L CB -0.523 41.540 42.059 0.007 0.000 0.896 52 L HN 0.811 nan 8.230 nan 0.000 0.434 53 T N -1.368 113.191 114.554 0.007 0.000 2.929 53 T HA -0.161 4.189 4.350 -0.000 0.000 0.271 53 T C 1.122 175.829 174.700 0.011 0.000 1.085 53 T CA 1.387 63.492 62.100 0.009 0.000 1.125 53 T CB -0.175 68.698 68.868 0.009 0.000 0.874 53 T HN 0.328 nan 8.240 nan 0.000 0.494 54 D N 0.340 120.745 120.400 0.009 0.000 2.402 54 D HA 0.281 4.921 4.640 -0.000 0.000 0.216 54 D C 0.302 176.607 176.300 0.008 0.000 1.128 54 D CA -0.110 53.897 54.000 0.011 0.000 0.833 54 D CB 0.436 41.242 40.800 0.010 0.000 0.971 54 D HN 0.466 nan 8.370 nan 0.000 0.503 55 I N 1.223 121.794 120.570 0.002 0.000 2.532 55 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 55 I C 1.402 177.501 176.117 -0.031 0.000 1.014 55 I CA -0.341 60.952 61.300 -0.013 0.000 1.340 55 I CB 1.065 39.058 38.000 -0.012 0.000 1.422 55 I HN -0.233 nan 8.210 nan 0.000 0.528 56 N N 3.910 122.559 118.700 -0.086 0.000 2.405 56 N HA 0.217 4.957 4.740 -0.000 0.000 0.175 56 N C -0.119 175.256 175.510 -0.226 0.000 1.051 56 N CA 0.269 53.238 53.050 -0.135 0.000 0.899 56 N CB 0.896 39.257 38.487 -0.210 0.000 1.000 56 N HN 0.677 nan 8.380 nan 0.000 0.451 57 A N 0.193 122.865 122.820 -0.247 0.000 2.590 57 A HA 0.508 4.828 4.320 -0.000 0.000 0.296 57 A C -1.790 175.730 177.584 -0.108 0.000 1.050 57 A CA -0.622 51.301 52.037 -0.189 0.000 0.697 57 A CB 0.487 19.254 19.000 -0.389 0.000 1.277 57 A HN 0.058 nan 8.150 nan 0.000 0.411 58 L N 1.699 122.913 121.223 -0.015 0.000 2.272 58 L HA 0.690 5.030 4.340 -0.000 0.000 0.289 58 L C 0.575 177.488 176.870 0.072 0.000 1.032 58 L CA -0.208 54.650 54.840 0.030 0.000 0.810 58 L CB 1.631 43.725 42.059 0.058 0.000 1.205 58 L HN 0.981 nan 8.230 nan 0.000 0.422 59 A N 4.113 126.954 122.820 0.035 0.000 2.312 59 A HA 0.713 5.033 4.320 -0.000 0.000 0.326 59 A C -1.292 176.338 177.584 0.076 0.000 1.172 59 A CA -0.318 51.714 52.037 -0.007 0.000 0.821 59 A CB 0.678 19.636 19.000 -0.069 0.000 1.166 59 A HN 0.647 nan 8.150 nan 0.000 0.493 60 Y N -0.554 119.736 120.300 -0.017 0.000 2.524 60 Y HA 0.707 5.257 4.550 -0.000 0.000 0.347 60 Y C 0.255 176.140 175.900 -0.024 0.000 1.005 60 Y CA -1.115 56.975 58.100 -0.017 0.000 1.025 60 Y CB 0.911 39.358 38.460 -0.020 0.000 1.275 60 Y HN 0.787 nan 8.280 nan 0.000 0.460 61 G N 2.663 111.540 108.800 0.128 0.000 2.356 61 G HA2 0.326 4.286 3.960 -0.000 0.000 0.273 61 G HA3 0.326 4.286 3.960 -0.000 0.000 0.273 61 G C 0.410 175.390 174.900 0.133 0.000 1.213 61 G CA -0.782 44.346 45.100 0.045 0.000 0.955 61 G HN 0.965 nan 8.290 nan 0.000 0.454 62 R N 2.457 122.966 120.500 0.016 0.000 2.317 62 R HA 0.410 4.750 4.340 -0.000 0.000 0.208 62 R C 1.012 177.289 176.300 -0.038 0.000 0.914 62 R CA 0.354 56.496 56.100 0.070 0.000 1.060 62 R CB -0.090 30.205 30.300 -0.009 0.000 1.015 62 R HN 1.060 nan 8.270 nan 0.000 0.498 63 G N 1.401 110.169 108.800 -0.054 0.000 2.627 63 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 63 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 63 G C -2.755 172.058 174.900 -0.146 0.000 1.331 63 G CA -0.496 44.541 45.100 -0.105 0.000 0.891 63 G HN 0.178 nan 8.290 nan 0.000 0.539 64 P HA 0.525 nan 4.420 nan 0.000 0.272 64 P C 0.702 177.834 177.300 -0.280 0.000 1.240 64 P CA 1.258 64.063 63.100 -0.492 0.000 0.791 64 P CB 1.472 32.456 31.700 -1.195 0.000 0.978 65 G N -0.142 108.576 108.800 -0.136 0.000 2.552 65 G HA2 0.173 4.133 3.960 -0.000 0.000 0.137 65 G HA3 0.173 4.133 3.960 -0.000 0.000 0.137 65 G C -0.924 174.095 174.900 0.198 0.000 1.135 65 G CA -0.110 45.068 45.100 0.129 0.000 1.047 65 G HN 0.606 nan 8.290 nan 0.000 0.501 66 S N -0.456 115.317 115.700 0.121 0.000 2.548 66 S HA 0.420 4.890 4.470 -0.000 0.000 0.277 66 S C 1.081 175.737 174.600 0.094 0.000 1.315 66 S CA 0.108 58.371 58.200 0.105 0.000 1.050 66 S CB 0.547 63.748 63.200 0.002 0.000 0.918 66 S HN 0.844 nan 8.310 nan 0.000 0.497 67 F N 4.292 124.252 119.950 0.016 0.000 2.134 67 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 67 F C 2.235 178.019 175.800 -0.028 0.000 1.097 67 F CA 2.257 60.264 58.000 0.013 0.000 1.264 67 F CB -0.837 38.187 39.000 0.038 0.000 1.001 67 F HN 0.672 nan 8.300 nan 0.000 0.479 68 T N -0.159 114.380 114.554 -0.025 0.000 2.732 68 T HA -0.025 4.325 4.350 -0.000 0.000 0.261 68 T C 2.186 176.725 174.700 -0.269 0.000 1.040 68 T CA 1.272 63.278 62.100 -0.156 0.000 1.145 68 T CB -1.254 67.582 68.868 -0.055 0.000 0.866 68 T HN 0.424 nan 8.240 nan 0.000 0.427 69 G N 1.327 109.905 108.800 -0.370 0.000 2.553 69 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 69 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 69 G C 1.731 176.530 174.900 -0.167 0.000 1.195 69 G CA 1.088 45.869 45.100 -0.532 0.000 0.779 69 G HN 0.396 nan 8.290 nan 0.000 0.577 70 V N 0.953 120.790 119.914 -0.128 0.000 2.282 70 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 70 V C 3.002 179.025 176.094 -0.119 0.000 1.057 70 V CA 2.797 65.047 62.300 -0.084 0.000 1.032 70 V CB -0.420 31.345 31.823 -0.097 0.000 0.645 70 V HN 0.471 nan 8.190 nan 0.000 0.447 71 R N -0.583 119.788 120.500 -0.216 0.000 2.096 71 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 71 R C 2.164 178.379 176.300 -0.141 0.000 1.127 71 R CA 1.992 57.963 56.100 -0.215 0.000 0.968 71 R CB -0.484 29.627 30.300 -0.315 0.000 0.861 71 R HN 0.534 nan 8.270 nan 0.000 0.440 72 I N 0.009 120.515 120.570 -0.106 0.000 2.179 72 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 72 I C 2.611 178.711 176.117 -0.029 0.000 1.088 72 I CA 1.548 62.819 61.300 -0.049 0.000 1.357 72 I CB -0.761 37.239 38.000 0.001 0.000 1.051 72 I HN 0.287 nan 8.210 nan 0.000 0.409 73 G N 1.205 110.004 108.800 -0.002 0.000 2.440 73 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 73 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 73 G C 1.715 176.598 174.900 -0.029 0.000 1.154 73 G CA 0.702 45.809 45.100 0.013 0.000 0.767 73 G HN 0.319 nan 8.290 nan 0.000 0.552 74 I N 1.188 121.705 120.570 -0.089 0.000 2.179 74 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 74 I C 3.113 179.114 176.117 -0.193 0.000 1.088 74 I CA 1.036 62.197 61.300 -0.231 0.000 1.357 74 I CB -0.584 37.210 38.000 -0.343 0.000 1.051 74 I HN 0.263 nan 8.210 nan 0.000 0.409 75 G N 1.285 110.004 108.800 -0.135 0.000 2.440 75 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 75 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 75 G C 1.694 176.551 174.900 -0.072 0.000 1.154 75 G CA 0.706 45.745 45.100 -0.101 0.000 0.767 75 G HN 0.313 nan 8.290 nan 0.000 0.552 76 I N 1.337 121.876 120.570 -0.052 0.000 2.179 76 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 76 I C 3.314 179.414 176.117 -0.028 0.000 1.088 76 I CA 1.042 62.325 61.300 -0.029 0.000 1.357 76 I CB -0.261 37.731 38.000 -0.012 0.000 1.051 76 I HN 0.247 nan 8.210 nan 0.000 0.409 77 A N 0.111 122.911 122.820 -0.033 0.000 1.908 77 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 77 A C 2.253 179.815 177.584 -0.038 0.000 1.181 77 A CA 1.689 53.716 52.037 -0.016 0.000 0.627 77 A CB -0.644 18.364 19.000 0.013 0.000 0.818 77 A HN 0.488 nan 8.150 nan 0.000 0.445 78 Q N -0.884 118.866 119.800 -0.084 0.000 2.084 78 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 78 Q C 2.263 178.236 176.000 -0.046 0.000 0.978 78 Q CA 1.193 56.949 55.803 -0.078 0.000 0.844 78 Q CB -0.479 28.194 28.738 -0.109 0.000 0.898 78 Q HN 0.690 nan 8.270 nan 0.000 0.426 79 G N 0.998 109.773 108.800 -0.041 0.000 2.440 79 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 79 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 79 G C 1.392 176.282 174.900 -0.016 0.000 1.154 79 G CA 0.732 45.816 45.100 -0.027 0.000 0.767 79 G HN 0.175 nan 8.290 nan 0.000 0.552 80 L N 0.579 121.795 121.223 -0.012 0.000 2.056 80 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 80 L C 3.405 180.275 176.870 0.000 0.000 1.078 80 L CA 1.019 55.857 54.840 -0.002 0.000 0.749 80 L CB -0.446 41.615 42.059 0.004 0.000 0.901 80 L HN 0.291 nan 8.230 nan 0.000 0.433 81 A N -0.024 122.796 122.820 0.000 0.000 1.933 81 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 81 A C 2.302 179.888 177.584 0.004 0.000 1.175 81 A CA 1.539 53.581 52.037 0.008 0.000 0.628 81 A CB -0.653 18.357 19.000 0.016 0.000 0.814 81 A HN 0.423 nan 8.150 nan 0.000 0.444 82 L N -0.722 120.497 121.223 -0.007 0.000 2.109 82 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 82 L C 2.385 179.253 176.870 -0.004 0.000 1.086 82 L CA 1.401 56.235 54.840 -0.009 0.000 0.760 82 L CB -0.529 41.519 42.059 -0.019 0.000 0.910 82 L HN 0.368 nan 8.230 nan 0.000 0.437 83 G N -0.504 108.294 108.800 -0.004 0.000 2.418 83 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 83 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 83 G C 1.297 176.200 174.900 0.004 0.000 1.158 83 G CA 0.611 45.711 45.100 -0.001 0.000 0.771 83 G HN 0.545 nan 8.290 nan 0.000 0.545 84 A N -0.376 122.448 122.820 0.006 0.000 2.387 84 A HA 0.463 4.783 4.320 -0.000 0.000 0.234 84 A C 0.610 178.203 177.584 0.016 0.000 1.253 84 A CA 0.524 52.568 52.037 0.010 0.000 0.894 84 A CB -0.141 18.865 19.000 0.010 0.000 0.963 84 A HN 0.408 nan 8.150 nan 0.000 0.508 85 E N -1.085 119.124 120.200 0.015 0.000 2.230 85 E HA -0.190 4.160 4.350 -0.000 0.000 0.206 85 E C -1.177 175.443 176.600 0.033 0.000 1.309 85 E CA 0.224 56.636 56.400 0.021 0.000 0.697 85 E CB -1.331 28.382 29.700 0.021 0.000 1.146 85 E HN 0.350 nan 8.360 nan 0.000 0.363 86 L N 0.573 121.817 121.223 0.035 0.000 2.341 86 L HA 0.584 4.924 4.340 -0.000 0.000 0.267 86 L C -1.961 174.951 176.870 0.070 0.000 1.009 86 L CA -2.104 52.767 54.840 0.052 0.000 0.819 86 L CB 1.068 43.146 42.059 0.031 0.000 1.323 86 L HN -0.076 nan 8.230 nan 0.000 0.425 87 P HA 0.353 nan 4.420 nan 0.000 0.276 87 P C -1.196 176.183 177.300 0.132 0.000 1.244 87 P CA -0.455 62.726 63.100 0.136 0.000 0.801 87 P CB 1.050 32.873 31.700 0.205 0.000 1.006 88 M N 1.286 120.977 119.600 0.153 0.000 2.598 88 M HA 0.520 5.000 4.480 -0.000 0.000 0.317 88 M C -0.126 176.288 176.300 0.190 0.000 1.179 88 M CA -0.762 54.657 55.300 0.198 0.000 0.936 88 M CB 2.045 34.802 32.600 0.262 0.000 1.713 88 M HN 0.152 nan 8.290 nan 0.000 0.460 89 I N 1.190 121.824 120.570 0.106 0.000 2.439 89 I HA 0.387 4.557 4.170 -0.000 0.000 0.283 89 I C 0.206 176.026 176.117 -0.496 0.000 1.023 89 I CA -0.659 60.594 61.300 -0.078 0.000 1.100 89 I CB 1.847 39.812 38.000 -0.058 0.000 1.238 89 I HN 0.796 nan 8.210 nan 0.000 0.445 90 G N 5.963 114.388 108.800 -0.625 0.000 2.355 90 G HA2 0.509 4.469 3.960 -0.000 0.000 0.276 90 G HA3 0.509 4.469 3.960 -0.000 0.000 0.276 90 G C -0.526 174.062 174.900 -0.520 0.000 1.198 90 G CA -0.176 44.268 45.100 -1.093 0.000 0.876 90 G HN 0.341 nan 8.290 nan 0.000 0.478 91 V N 2.079 121.710 119.914 -0.471 0.000 2.448 91 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 91 V C 0.691 176.673 176.094 -0.185 0.000 1.025 91 V CA -0.957 61.190 62.300 -0.256 0.000 0.859 91 V CB 1.459 33.158 31.823 -0.207 0.000 0.988 91 V HN 0.856 nan 8.190 nan 0.000 0.431 92 S N 3.047 118.659 115.700 -0.146 0.000 2.552 92 S HA 0.013 4.483 4.470 -0.000 0.000 0.289 92 S C 1.603 176.140 174.600 -0.104 0.000 1.304 92 S CA 0.380 58.519 58.200 -0.101 0.000 1.063 92 S CB 0.924 64.095 63.200 -0.049 0.000 0.848 92 S HN 1.104 nan 8.310 nan 0.000 0.499 93 T N 3.919 118.433 114.554 -0.067 0.000 2.951 93 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 93 T C 1.786 176.463 174.700 -0.038 0.000 1.073 93 T CA 0.933 63.008 62.100 -0.041 0.000 1.134 93 T CB -0.378 68.485 68.868 -0.007 0.000 0.884 93 T HN 0.591 nan 8.240 nan 0.000 0.479 94 L N -0.028 121.188 121.223 -0.012 0.000 2.023 94 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 94 L C 3.007 179.809 176.870 -0.114 0.000 1.073 94 L CA 1.606 56.469 54.840 0.038 0.000 0.745 94 L CB -0.573 41.588 42.059 0.172 0.000 0.900 94 L HN 0.241 nan 8.230 nan 0.000 0.435 95 M N -0.394 119.013 119.600 -0.321 0.000 2.159 95 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 95 M C 2.215 178.111 176.300 -0.674 0.000 1.063 95 M CA 1.909 56.633 55.300 -0.960 0.000 1.110 95 M CB -0.203 31.824 32.600 -0.955 0.000 1.374 95 M HN 0.233 nan 8.290 nan 0.000 0.411 96 T N 0.862 115.202 114.554 -0.357 0.000 2.720 96 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 96 T C 1.693 176.277 174.700 -0.193 0.000 1.037 96 T CA 1.774 63.738 62.100 -0.226 0.000 1.144 96 T CB -0.215 68.586 68.868 -0.112 0.000 0.864 96 T HN 0.475 nan 8.240 nan 0.000 0.444 97 M N 0.521 120.024 119.600 -0.162 0.000 2.254 97 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 97 M C 2.778 178.977 176.300 -0.168 0.000 1.066 97 M CA 1.111 56.352 55.300 -0.098 0.000 1.123 97 M CB -0.382 32.208 32.600 -0.018 0.000 1.388 97 M HN 0.324 nan 8.290 nan 0.000 0.425 98 A N 0.096 122.695 122.820 -0.369 0.000 1.858 98 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 98 A C 1.953 179.223 177.584 -0.522 0.000 1.190 98 A CA 1.995 53.678 52.037 -0.589 0.000 0.617 98 A CB -0.853 17.441 19.000 -1.176 0.000 0.827 98 A HN 0.467 nan 8.150 nan 0.000 0.443 99 Q N 0.243 119.691 119.800 -0.586 0.000 2.234 99 Q HA -0.057 4.283 4.340 -0.000 0.000 0.206 99 Q C 1.747 177.869 176.000 0.203 0.000 0.980 99 Q CA 2.110 57.953 55.803 0.068 0.000 0.869 99 Q CB -0.988 27.776 28.738 0.045 0.000 0.912 99 Q HN 0.514 nan 8.270 nan 0.000 0.436 100 G N -0.215 108.608 108.800 0.037 0.000 2.404 100 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 100 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 100 G C 1.485 176.439 174.900 0.089 0.000 1.174 100 G CA 0.833 45.965 45.100 0.053 0.000 0.780 100 G HN 0.535 nan 8.290 nan 0.000 0.537 101 A N 0.127 123.004 122.820 0.094 0.000 1.883 101 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 101 A C 2.187 179.880 177.584 0.183 0.000 1.186 101 A CA 1.677 53.781 52.037 0.112 0.000 0.624 101 A CB -0.885 18.186 19.000 0.118 0.000 0.822 101 A HN 0.568 nan 8.150 nan 0.000 0.444 102 W N 0.439 121.840 121.300 0.168 0.000 2.421 102 W HA -0.115 4.545 4.660 -0.000 0.000 0.270 102 W C 2.293 178.875 176.519 0.105 0.000 1.233 102 W CA 1.652 59.106 57.345 0.182 0.000 1.226 102 W CB -0.023 29.630 29.460 0.321 0.000 1.121 102 W HN 0.304 nan 8.180 nan 0.000 0.579 103 R N 0.306 120.887 120.500 0.134 0.000 2.100 103 R HA -0.055 4.285 4.340 -0.000 0.000 0.220 103 R C 2.076 178.286 176.300 -0.151 0.000 1.091 103 R CA 1.202 57.275 56.100 -0.044 0.000 0.986 103 R CB -0.134 30.236 30.300 0.116 0.000 0.888 103 R HN 0.123 nan 8.270 nan 0.000 0.444 104 K N -0.176 120.171 120.400 -0.090 0.000 2.076 104 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 104 K C 1.359 177.882 176.600 -0.127 0.000 1.051 104 K CA 1.768 57.998 56.287 -0.095 0.000 0.949 104 K CB 0.065 32.530 32.500 -0.059 0.000 0.726 104 K HN 0.314 nan 8.250 nan 0.000 0.443 105 N N -1.956 116.664 118.700 -0.134 0.000 3.048 105 N HA 0.097 4.837 4.740 -0.000 0.000 0.225 105 N C 0.958 176.327 175.510 -0.236 0.000 1.103 105 N CA 0.467 53.433 53.050 -0.140 0.000 1.182 105 N CB 0.146 38.590 38.487 -0.070 0.000 1.553 105 N HN 0.064 nan 8.380 nan 0.000 0.584 106 G N -1.279 107.402 108.800 -0.198 0.000 4.755 106 G HA2 0.388 4.348 3.960 -0.000 0.000 0.220 106 G HA3 0.388 4.348 3.960 -0.000 0.000 0.220 106 G C -0.285 174.659 174.900 0.073 0.000 0.675 106 G CA -0.141 44.794 45.100 -0.276 0.000 1.040 106 G HN 0.587 nan 8.290 nan 0.000 0.727 107 A N 0.646 123.557 122.820 0.152 0.000 2.587 107 A HA 0.493 4.813 4.320 -0.000 0.000 0.233 107 A C 1.506 179.362 177.584 0.454 0.000 1.049 107 A CA 1.719 53.909 52.037 0.256 0.000 0.754 107 A CB 0.281 19.424 19.000 0.238 0.000 0.977 107 A HN 1.265 nan 8.150 nan 0.000 0.509 108 T N -0.987 113.745 114.554 0.297 0.000 2.993 108 T HA 0.261 4.611 4.350 -0.000 0.000 0.260 108 T C 0.454 175.286 174.700 0.220 0.000 0.939 108 T CA -0.121 62.103 62.100 0.207 0.000 0.886 108 T CB 0.159 69.056 68.868 0.047 0.000 1.209 108 T HN 0.654 nan 8.240 nan 0.000 0.518 109 R N 1.554 122.144 120.500 0.149 0.000 2.407 109 R HA 0.690 5.030 4.340 -0.000 0.000 0.298 109 R C -1.487 175.038 176.300 0.374 0.000 1.166 109 R CA -0.452 55.663 56.100 0.025 0.000 1.006 109 R CB 2.125 32.028 30.300 -0.662 0.000 1.145 109 R HN 0.113 nan 8.270 nan 0.000 0.538 110 V N 3.651 123.890 119.914 0.543 0.000 2.630 110 V HA 0.392 4.512 4.120 -0.000 0.000 0.305 110 V C -0.461 175.849 176.094 0.360 0.000 1.046 110 V CA -0.924 61.615 62.300 0.399 0.000 0.934 110 V CB 2.056 33.983 31.823 0.173 0.000 1.003 110 V HN 0.449 nan 8.190 nan 0.000 0.451 111 L N 3.860 125.178 121.223 0.158 0.000 2.366 111 L HA 0.659 4.999 4.340 -0.000 0.000 0.266 111 L C 0.353 177.294 176.870 0.117 0.000 1.010 111 L CA -0.323 54.465 54.840 -0.088 0.000 0.879 111 L CB 0.907 42.943 42.059 -0.039 0.000 1.228 111 L HN 0.777 nan 8.230 nan 0.000 0.439 112 A N 3.486 126.265 122.820 -0.068 0.000 2.362 112 A HA 0.831 5.151 4.320 -0.000 0.000 0.276 112 A C -0.053 177.576 177.584 0.074 0.000 1.153 112 A CA 0.029 52.122 52.037 0.094 0.000 0.813 112 A CB 0.430 19.459 19.000 0.048 0.000 1.081 112 A HN 0.806 nan 8.150 nan 0.000 0.507 113 A N 3.484 126.427 122.820 0.205 0.000 2.414 113 A HA 0.650 4.970 4.320 -0.000 0.000 0.286 113 A C -0.727 176.866 177.584 0.016 0.000 1.073 113 A CA -0.291 51.733 52.037 -0.023 0.000 0.727 113 A CB 0.542 19.117 19.000 -0.708 0.000 1.215 113 A HN 0.722 nan 8.150 nan 0.000 0.430 114 I N 1.779 122.416 120.570 0.112 0.000 2.378 114 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 114 I C -0.443 175.706 176.117 0.053 0.000 0.992 114 I CA -0.767 60.606 61.300 0.121 0.000 1.154 114 I CB 1.922 40.078 38.000 0.260 0.000 1.315 114 I HN 0.658 nan 8.210 nan 0.000 0.448 115 D N 5.688 126.060 120.400 -0.047 0.000 2.368 115 D HA 0.229 4.869 4.640 -0.000 0.000 0.268 115 D C 0.197 176.468 176.300 -0.048 0.000 1.298 115 D CA 0.319 54.248 54.000 -0.118 0.000 0.938 115 D CB 0.839 41.468 40.800 -0.286 0.000 1.101 115 D HN 0.618 nan 8.370 nan 0.000 0.509 116 A N 5.071 127.829 122.820 -0.103 0.000 3.337 116 A HA 0.449 4.769 4.320 -0.000 0.000 0.173 116 A C 1.438 178.966 177.584 -0.094 0.000 1.986 116 A CA 0.114 51.974 52.037 -0.295 0.000 0.954 116 A CB 0.217 18.691 19.000 -0.877 0.000 1.899 116 A HN 0.680 nan 8.150 nan 0.000 0.732 117 R N -1.170 119.259 120.500 -0.117 0.000 1.369 117 R HA 0.027 4.367 4.340 -0.000 0.000 0.097 117 R C 1.482 177.783 176.300 0.001 0.000 0.565 117 R CA 0.746 56.830 56.100 -0.028 0.000 1.907 117 R CB -0.799 29.486 30.300 -0.025 0.000 0.513 117 R HN 0.517 nan 8.270 nan 0.000 0.743 118 M N 0.273 119.865 119.600 -0.014 0.000 4.971 118 M HA -0.059 4.421 4.480 -0.000 0.000 0.303 118 M C 2.173 178.479 176.300 0.009 0.000 1.114 118 M CA 1.949 57.244 55.300 -0.008 0.000 0.987 118 M CB -1.346 31.232 32.600 -0.038 0.000 0.860 118 M HN 0.806 nan 8.290 nan 0.000 0.793 119 G N 0.054 108.813 108.800 -0.068 0.000 3.042 119 G HA2 0.010 3.970 3.960 -0.000 0.000 0.212 119 G HA3 0.010 3.970 3.960 -0.000 0.000 0.212 119 G C 0.552 175.291 174.900 -0.269 0.000 1.166 119 G CA -0.057 44.935 45.100 -0.179 0.000 0.767 119 G HN 0.443 nan 8.290 nan 0.000 0.546 120 E N -0.251 119.858 120.200 -0.152 0.000 2.442 120 E HA 0.270 4.620 4.350 -0.000 0.000 0.260 120 E C -0.507 176.012 176.600 -0.136 0.000 1.148 120 E CA 0.137 56.438 56.400 -0.165 0.000 0.976 120 E CB 1.999 31.614 29.700 -0.141 0.000 0.967 120 E HN 0.018 nan 8.360 nan 0.000 0.454 121 V N 1.939 121.757 119.914 -0.160 0.000 3.000 121 V HA 0.248 4.368 4.120 -0.000 0.000 0.300 121 V C -1.808 174.253 176.094 -0.055 0.000 1.251 121 V CA -0.675 61.575 62.300 -0.083 0.000 0.972 121 V CB 1.396 33.280 31.823 0.103 0.000 1.065 121 V HN 0.605 nan 8.190 nan 0.000 0.431 122 Y N 6.218 126.602 120.300 0.141 0.000 2.393 122 Y HA 0.391 4.941 4.550 -0.000 0.000 0.338 122 Y C 0.103 176.122 175.900 0.198 0.000 1.029 122 Y CA -0.117 58.067 58.100 0.141 0.000 1.239 122 Y CB 0.915 39.438 38.460 0.104 0.000 1.170 122 Y HN 0.736 nan 8.280 nan 0.000 0.515 123 W N 3.936 125.319 121.300 0.138 0.000 2.864 123 W HA 0.784 5.444 4.660 -0.000 0.000 0.343 123 W C -1.862 174.669 176.519 0.019 0.000 1.109 123 W CA -1.115 56.256 57.345 0.043 0.000 1.192 123 W CB 2.128 31.575 29.460 -0.023 0.000 1.426 123 W HN 0.520 nan 8.180 nan 0.000 0.529 124 A N 3.216 125.561 122.820 -0.792 0.000 2.582 124 A HA 0.467 4.787 4.320 -0.000 0.000 0.297 124 A C -1.921 175.111 177.584 -0.920 0.000 1.059 124 A CA -0.693 50.920 52.037 -0.706 0.000 0.705 124 A CB 1.605 20.364 19.000 -0.403 0.000 1.279 124 A HN 0.572 nan 8.150 nan 0.000 0.404 125 E N 1.047 120.834 120.200 -0.689 0.000 2.073 125 E HA 0.482 4.832 4.350 -0.000 0.000 0.269 125 E C -1.791 174.691 176.600 -0.198 0.000 0.917 125 E CA 0.039 56.190 56.400 -0.414 0.000 0.757 125 E CB 1.310 30.866 29.700 -0.240 0.000 1.111 125 E HN 0.541 nan 8.360 nan 0.000 0.410 126 Y N 1.884 122.304 120.300 0.200 0.000 2.341 126 Y HA 0.292 4.842 4.550 -0.000 0.000 0.338 126 Y C -0.067 176.160 175.900 0.545 0.000 0.965 126 Y CA -0.840 57.441 58.100 0.301 0.000 1.108 126 Y CB 1.682 40.158 38.460 0.027 0.000 1.180 126 Y HN 0.326 nan 8.280 nan 0.000 0.458 127 Q N 4.404 124.637 119.800 0.723 0.000 2.292 127 Q HA 0.398 4.738 4.340 -0.000 0.000 0.270 127 Q C -1.026 175.154 176.000 0.299 0.000 1.024 127 Q CA -1.073 54.996 55.803 0.444 0.000 0.768 127 Q CB 2.485 31.340 28.738 0.195 0.000 1.250 127 Q HN 0.665 nan 8.270 nan 0.000 0.447 128 R N 0.440 120.839 120.500 -0.168 0.000 2.404 128 R HA 0.333 4.673 4.340 -0.000 0.000 0.291 128 R C -0.516 175.614 176.300 -0.283 0.000 1.025 128 R CA -0.658 55.103 56.100 -0.564 0.000 0.991 128 R CB 0.537 29.854 30.300 -1.638 0.000 1.053 128 R HN 0.509 nan 8.270 nan 0.000 0.479 129 D N 1.327 121.652 120.400 -0.125 0.000 2.376 129 D HA -0.067 4.573 4.640 -0.000 0.000 0.268 129 D C 0.552 176.742 176.300 -0.185 0.000 1.252 129 D CA -0.437 53.493 54.000 -0.116 0.000 1.041 129 D CB 0.318 41.118 40.800 0.000 0.000 1.109 129 D HN 0.609 nan 8.370 nan 0.000 0.552 130 E N -1.206 118.915 120.200 -0.130 0.000 2.208 130 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 130 E C 1.168 177.684 176.600 -0.139 0.000 0.988 130 E CA 0.790 57.118 56.400 -0.120 0.000 0.828 130 E CB -0.237 29.416 29.700 -0.079 0.000 0.763 130 E HN 0.361 nan 8.360 nan 0.000 0.478 131 N N -0.369 118.249 118.700 -0.137 0.000 2.515 131 N HA -0.006 4.734 4.740 -0.000 0.000 0.185 131 N C 0.735 176.101 175.510 -0.240 0.000 1.109 131 N CA 1.002 53.965 53.050 -0.144 0.000 0.903 131 N CB 0.613 39.039 38.487 -0.101 0.000 0.969 131 N HN 0.262 nan 8.380 nan 0.000 0.450 132 G N 1.113 109.698 108.800 -0.359 0.000 2.142 132 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.225 132 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.225 132 G C -0.129 174.387 174.900 -0.641 0.000 1.015 132 G CA -0.330 44.408 45.100 -0.603 0.000 0.716 132 G HN 0.285 nan 8.290 nan 0.000 0.508 133 I N -0.052 120.230 120.570 -0.479 0.000 2.359 133 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 133 I C 0.402 176.227 176.117 -0.486 0.000 0.987 133 I CA -1.068 59.977 61.300 -0.425 0.000 1.225 133 I CB 0.826 38.656 38.000 -0.284 0.000 1.366 133 I HN 0.139 nan 8.210 nan 0.000 0.466 134 W N 5.512 126.660 121.300 -0.253 0.000 2.304 134 W HA 0.258 4.918 4.660 -0.000 0.000 0.313 134 W C 0.444 176.866 176.519 -0.162 0.000 1.323 134 W CA -0.095 57.157 57.345 -0.154 0.000 1.223 134 W CB 0.258 29.559 29.460 -0.266 0.000 1.237 134 W HN 0.361 nan 8.180 nan 0.000 0.535 135 H N 1.147 120.452 119.070 0.392 0.000 2.573 135 H HA 0.472 5.028 4.556 -0.000 0.000 0.351 135 H C 0.839 176.396 175.328 0.382 0.000 1.163 135 H CA 0.027 56.255 56.048 0.300 0.000 1.205 135 H CB 2.003 31.859 29.762 0.156 0.000 1.605 135 H HN 0.742 nan 8.280 nan 0.000 0.525 136 G N 1.875 110.867 108.800 0.321 0.000 2.159 136 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.170 136 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.170 136 G C 0.846 175.663 174.900 -0.139 0.000 1.007 136 G CA 0.268 45.409 45.100 0.067 0.000 0.672 136 G HN 0.642 nan 8.290 nan 0.000 0.507 137 E N 0.573 120.856 120.200 0.139 0.000 2.209 137 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 137 E C 2.383 178.997 176.600 0.023 0.000 0.993 137 E CA 1.481 57.971 56.400 0.149 0.000 0.819 137 E CB 0.048 29.876 29.700 0.214 0.000 0.745 137 E HN 0.683 nan 8.360 nan 0.000 0.477 138 E N 0.063 120.280 120.200 0.027 0.000 2.274 138 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 138 E C 1.873 178.478 176.600 0.008 0.000 0.996 138 E CA 1.555 57.972 56.400 0.028 0.000 0.840 138 E CB -0.662 29.066 29.700 0.047 0.000 0.772 138 E HN 0.288 nan 8.360 nan 0.000 0.491 139 T N -1.311 113.216 114.554 -0.045 0.000 3.072 139 T HA -0.039 4.310 4.350 -0.000 0.000 0.266 139 T C 0.697 175.396 174.700 -0.002 0.000 1.127 139 T CA 0.009 62.096 62.100 -0.022 0.000 1.107 139 T CB -0.311 68.511 68.868 -0.077 0.000 0.910 139 T HN 0.110 nan 8.240 nan 0.000 0.513 140 E N 1.448 121.619 120.200 -0.050 0.000 2.465 140 E HA 0.452 4.802 4.350 -0.000 0.000 0.260 140 E C -0.235 176.422 176.600 0.094 0.000 0.980 140 E CA 0.078 56.484 56.400 0.010 0.000 0.927 140 E CB 0.510 30.217 29.700 0.011 0.000 0.934 140 E HN 0.658 nan 8.360 nan 0.000 0.459 141 A N 2.649 125.570 122.820 0.168 0.000 2.586 141 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 141 A C -1.557 176.180 177.584 0.256 0.000 1.062 141 A CA -0.687 51.459 52.037 0.182 0.000 0.666 141 A CB 1.589 20.677 19.000 0.147 0.000 1.281 141 A HN 0.388 nan 8.150 nan 0.000 0.421 142 V N 1.946 121.997 119.914 0.230 0.000 2.384 142 V HA 0.819 4.939 4.120 -0.000 0.000 0.287 142 V C -1.158 174.982 176.094 0.076 0.000 1.020 142 V CA -0.171 62.270 62.300 0.235 0.000 0.850 142 V CB 0.609 32.623 31.823 0.319 0.000 0.987 142 V HN 1.535 nan 8.190 nan 0.000 0.436 143 L N 4.231 125.454 121.223 -0.001 0.000 2.765 143 L HA 0.680 5.020 4.340 -0.000 0.000 0.263 143 L C -0.593 176.182 176.870 -0.160 0.000 1.068 143 L CA -1.101 53.689 54.840 -0.084 0.000 0.903 143 L CB 1.291 43.283 42.059 -0.111 0.000 1.512 143 L HN 0.405 nan 8.230 nan 0.000 0.404 144 K N 1.253 121.539 120.400 -0.190 0.000 2.154 144 K HA 0.343 4.663 4.320 -0.000 0.000 0.264 144 K C -1.732 174.676 176.600 -0.320 0.000 1.008 144 K CA -1.337 54.795 56.287 -0.258 0.000 0.937 144 K CB 0.916 33.285 32.500 -0.219 0.000 1.002 144 K HN 0.510 nan 8.250 nan 0.000 0.469 145 P HA -0.195 nan 4.420 nan 0.000 0.222 145 P C 0.071 177.192 177.300 -0.300 0.000 1.142 145 P CA 1.447 64.290 63.100 -0.428 0.000 0.788 145 P CB 0.362 31.688 31.700 -0.624 0.000 0.767 146 E N 0.246 120.294 120.200 -0.253 0.000 2.028 146 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 146 E C 2.206 178.723 176.600 -0.140 0.000 0.984 146 E CA 0.942 57.244 56.400 -0.163 0.000 0.800 146 E CB -0.909 28.705 29.700 -0.143 0.000 0.758 146 E HN 0.277 nan 8.360 nan 0.000 0.448 147 I N 0.506 120.959 120.570 -0.195 0.000 2.493 147 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 147 I C 1.929 177.840 176.117 -0.344 0.000 1.160 147 I CA 0.503 61.671 61.300 -0.220 0.000 1.445 147 I CB -0.178 37.697 38.000 -0.209 0.000 1.086 147 I HN -0.003 nan 8.210 nan 0.000 0.433 148 V N 0.475 120.126 119.914 -0.438 0.000 2.343 148 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 148 V C 2.533 178.348 176.094 -0.465 0.000 1.051 148 V CA 2.239 64.104 62.300 -0.724 0.000 1.036 148 V CB -0.909 30.520 31.823 -0.656 0.000 0.654 148 V HN 0.465 nan 8.190 nan 0.000 0.451 149 H N 0.405 119.277 119.070 -0.331 0.000 2.387 149 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 149 H C 2.258 177.488 175.328 -0.163 0.000 1.090 149 H CA 2.128 58.061 56.048 -0.192 0.000 1.332 149 H CB 0.077 29.754 29.762 -0.142 0.000 1.386 149 H HN 0.537 nan 8.280 nan 0.000 0.516 150 E N -0.122 119.963 120.200 -0.192 0.000 2.015 150 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 150 E C 2.449 178.929 176.600 -0.200 0.000 0.991 150 E CA 0.486 56.764 56.400 -0.203 0.000 0.802 150 E CB 0.093 29.710 29.700 -0.139 0.000 0.759 150 E HN 0.309 nan 8.360 nan 0.000 0.447 151 R N 0.480 120.843 120.500 -0.228 0.000 2.112 151 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 151 R C 2.319 178.554 176.300 -0.109 0.000 1.137 151 R CA 1.537 57.533 56.100 -0.174 0.000 0.944 151 R CB -0.707 29.427 30.300 -0.277 0.000 0.857 151 R HN 0.334 nan 8.270 nan 0.000 0.435 152 M N 0.685 120.190 119.600 -0.159 0.000 2.144 152 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 152 M C 1.654 177.925 176.300 -0.048 0.000 1.067 152 M CA 1.628 56.897 55.300 -0.052 0.000 1.095 152 M CB -0.349 32.244 32.600 -0.013 0.000 1.365 152 M HN 0.163 nan 8.290 nan 0.000 0.406 153 Q N 0.276 120.005 119.800 -0.119 0.000 2.344 153 Q HA -0.049 4.291 4.340 -0.000 0.000 0.212 153 Q C 0.539 176.518 176.000 -0.036 0.000 0.943 153 Q CA 0.346 56.093 55.803 -0.094 0.000 0.955 153 Q CB 0.050 28.677 28.738 -0.186 0.000 1.000 153 Q HN 0.615 nan 8.270 nan 0.000 0.488 154 Q N -0.476 119.320 119.800 -0.006 0.000 2.118 154 Q HA 0.258 4.598 4.340 -0.000 0.000 0.219 154 Q C 0.019 176.069 176.000 0.082 0.000 0.794 154 Q CA -0.037 55.782 55.803 0.026 0.000 1.035 154 Q CB 1.041 29.785 28.738 0.011 0.000 1.177 154 Q HN 0.256 nan 8.270 nan 0.000 0.478 155 L N -0.597 120.696 121.223 0.115 0.000 2.693 155 L HA 0.611 4.950 4.340 -0.000 0.000 0.253 155 L C 0.210 177.241 176.870 0.268 0.000 1.155 155 L CA -0.685 54.297 54.840 0.237 0.000 1.026 155 L CB 1.374 43.580 42.059 0.245 0.000 1.817 155 L HN -0.112 nan 8.230 nan 0.000 0.556 156 S N -2.155 113.796 115.700 0.418 0.000 2.727 156 S HA 0.646 5.116 4.470 -0.000 0.000 0.278 156 S C -0.301 174.457 174.600 0.263 0.000 1.186 156 S CA -0.152 58.210 58.200 0.271 0.000 0.836 156 S CB 1.101 64.395 63.200 0.156 0.000 1.186 156 S HN 1.131 nan 8.310 nan 0.000 0.499 157 G N 1.601 110.473 108.800 0.120 0.000 2.581 157 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.289 157 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.289 157 G C -0.505 174.443 174.900 0.080 0.000 1.303 157 G CA 0.681 45.803 45.100 0.036 0.000 0.931 157 G HN 1.102 nan 8.290 nan 0.000 0.555 158 E N -0.898 119.285 120.200 -0.028 0.000 2.179 158 E HA 0.626 4.976 4.350 -0.000 0.000 0.275 158 E C -1.182 175.380 176.600 -0.064 0.000 0.945 158 E CA -1.044 55.384 56.400 0.047 0.000 0.792 158 E CB 1.316 31.034 29.700 0.029 0.000 1.125 158 E HN 0.527 nan 8.360 nan 0.000 0.397 159 W N 1.821 123.137 121.300 0.026 0.000 2.799 159 W HA 0.462 5.122 4.660 -0.000 0.000 0.349 159 W C -0.585 175.912 176.519 -0.038 0.000 1.100 159 W CA -0.901 56.456 57.345 0.020 0.000 1.174 159 W CB 1.699 31.180 29.460 0.035 0.000 1.427 159 W HN 0.484 nan 8.180 nan 0.000 0.547 160 V N -0.387 119.656 119.914 0.214 0.000 2.630 160 V HA 0.889 5.009 4.120 -0.000 0.000 0.305 160 V C -0.174 175.876 176.094 -0.073 0.000 1.046 160 V CA -0.743 61.580 62.300 0.039 0.000 0.934 160 V CB 1.040 32.894 31.823 0.052 0.000 1.003 160 V HN 0.589 nan 8.190 nan 0.000 0.451 161 T N 1.937 116.300 114.554 -0.317 0.000 2.824 161 T HA 0.823 5.173 4.350 -0.000 0.000 0.280 161 T C -0.290 174.206 174.700 -0.340 0.000 0.995 161 T CA -0.197 61.501 62.100 -0.671 0.000 1.009 161 T CB 1.239 68.989 68.868 -1.864 0.000 0.955 161 T HN 1.937 nan 8.240 nan 0.000 0.452 162 V N -1.326 118.595 119.914 0.011 0.000 3.078 162 V HA 1.032 5.152 4.120 -0.000 0.000 0.311 162 V C 0.211 176.575 176.094 0.450 0.000 1.138 162 V CA -0.188 62.221 62.300 0.182 0.000 1.007 162 V CB 0.967 32.853 31.823 0.105 0.000 1.045 162 V HN 1.937 nan 8.190 nan 0.000 0.432 163 G N 1.774 110.760 108.800 0.309 0.000 2.629 163 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 163 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 163 G C 0.360 175.395 174.900 0.225 0.000 1.232 163 G CA 0.373 45.625 45.100 0.254 0.000 0.803 163 G HN 2.300 nan 8.290 nan 0.000 0.638 164 T N -1.364 113.248 114.554 0.097 0.000 2.962 164 T HA 0.129 4.479 4.350 -0.000 0.000 0.270 164 T C 2.631 177.257 174.700 -0.124 0.000 1.088 164 T CA 2.002 64.104 62.100 0.003 0.000 1.127 164 T CB -0.394 68.453 68.868 -0.035 0.000 0.883 164 T HN 1.982 nan 8.240 nan 0.000 0.493 165 G N 0.835 109.540 108.800 -0.159 0.000 2.529 165 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 165 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 165 G C 1.234 175.962 174.900 -0.287 0.000 1.177 165 G CA 0.878 45.786 45.100 -0.320 0.000 0.773 165 G HN 0.703 nan 8.290 nan 0.000 0.573 166 W N 0.757 122.094 121.300 0.061 0.000 2.358 166 W HA -0.004 4.656 4.660 0.000 0.000 0.303 166 W C 2.951 179.469 176.519 -0.000 0.000 1.208 166 W CA 0.923 58.320 57.345 0.086 0.000 1.274 166 W CB -0.289 29.228 29.460 0.095 0.000 1.138 166 W HN 0.140 nan 8.180 nan 0.000 0.515 167 Q N 0.273 120.158 119.800 0.141 0.000 2.167 167 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 167 Q C 2.326 178.249 176.000 -0.127 0.000 0.970 167 Q CA 1.649 57.470 55.803 0.029 0.000 0.855 167 Q CB -1.194 27.555 28.738 0.018 0.000 0.911 167 Q HN 0.398 nan 8.270 nan 0.000 0.438 168 A N -0.212 122.385 122.820 -0.371 0.000 1.929 168 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 168 A C 0.470 177.587 177.584 -0.779 0.000 1.176 168 A CA 0.652 52.238 52.037 -0.753 0.000 0.628 168 A CB -0.053 18.102 19.000 -1.408 0.000 0.816 168 A HN 0.330 nan 8.150 nan 0.000 0.444 169 W N -0.190 121.123 121.300 0.021 0.000 2.423 169 W HA 0.338 4.998 4.660 -0.000 0.000 0.286 169 W C -2.550 174.018 176.519 0.082 0.000 1.001 169 W CA -2.240 55.115 57.345 0.018 0.000 1.643 169 W CB 0.170 29.608 29.460 -0.037 0.000 1.593 169 W HN 0.246 nan 8.180 nan 0.000 0.403 170 P HA -0.135 nan 4.420 nan 0.000 0.239 170 P C 0.838 178.268 177.300 0.216 0.000 1.184 170 P CA 1.281 64.511 63.100 0.217 0.000 0.760 170 P CB 0.439 32.223 31.700 0.139 0.000 0.884 171 D N -0.548 119.980 120.400 0.215 0.000 2.339 171 D HA -0.015 4.625 4.640 -0.000 0.000 0.217 171 D C 1.608 177.991 176.300 0.139 0.000 1.050 171 D CA -0.121 53.967 54.000 0.146 0.000 0.856 171 D CB 0.125 40.985 40.800 0.100 0.000 0.922 171 D HN 0.002 nan 8.370 nan 0.000 0.518 172 L N 0.537 121.899 121.223 0.232 0.000 2.093 172 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 172 L C 2.260 179.306 176.870 0.294 0.000 1.085 172 L CA 1.876 56.839 54.840 0.204 0.000 0.755 172 L CB -0.552 41.634 42.059 0.211 0.000 0.904 172 L HN 0.058 nan 8.230 nan 0.000 0.435 173 G N -1.313 107.719 108.800 0.386 0.000 2.430 173 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 173 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 173 G C 0.644 175.685 174.900 0.235 0.000 1.146 173 G CA -0.204 45.110 45.100 0.356 0.000 0.793 173 G HN 0.210 nan 8.290 nan 0.000 0.537 174 K N 1.315 121.819 120.400 0.173 0.000 2.477 174 K HA 0.109 4.429 4.320 -0.000 0.000 0.275 174 K C 0.785 177.482 176.600 0.162 0.000 1.054 174 K CA 0.511 56.871 56.287 0.121 0.000 1.135 174 K CB -0.166 32.371 32.500 0.061 0.000 0.854 174 K HN 0.549 nan 8.250 nan 0.000 0.484 175 E N 0.089 120.390 120.200 0.169 0.000 3.370 175 E HA -0.302 4.048 4.350 -0.000 0.000 0.291 175 E C 0.559 177.321 176.600 0.269 0.000 0.916 175 E CA 0.950 57.484 56.400 0.223 0.000 0.981 175 E CB -1.701 28.157 29.700 0.262 0.000 1.498 175 E HN 0.724 nan 8.360 nan 0.000 0.452 176 S N -0.090 115.749 115.700 0.231 0.000 2.465 176 S HA -0.047 4.423 4.470 -0.000 0.000 0.241 176 S C 1.693 176.323 174.600 0.051 0.000 1.000 176 S CA 0.782 59.068 58.200 0.144 0.000 0.964 176 S CB -0.188 63.129 63.200 0.195 0.000 0.763 176 S HN 1.160 nan 8.310 nan 0.000 0.512 177 G N 0.762 109.606 108.800 0.073 0.000 2.295 177 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.287 177 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.287 177 G C -0.329 174.621 174.900 0.084 0.000 1.055 177 G CA 0.582 45.716 45.100 0.056 0.000 0.922 177 G HN 0.672 nan 8.290 nan 0.000 0.503 178 L N -1.949 119.342 121.223 0.114 0.000 2.622 178 L HA 0.464 4.804 4.340 -0.000 0.000 0.258 178 L C 0.202 177.163 176.870 0.153 0.000 0.996 178 L CA -1.480 53.455 54.840 0.158 0.000 0.858 178 L CB 1.938 44.118 42.059 0.201 0.000 1.449 178 L HN -0.077 nan 8.230 nan 0.000 0.411 179 V N 3.084 123.098 119.914 0.166 0.000 2.455 179 V HA 0.344 4.464 4.120 -0.000 0.000 0.273 179 V C -0.087 176.096 176.094 0.149 0.000 1.045 179 V CA 0.012 62.388 62.300 0.127 0.000 0.976 179 V CB 0.874 32.757 31.823 0.099 0.000 0.993 179 V HN 0.376 nan 8.190 nan 0.000 0.475 180 L N 6.174 127.452 121.223 0.092 0.000 2.386 180 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 180 L C 0.092 176.957 176.870 -0.008 0.000 0.993 180 L CA -0.637 54.229 54.840 0.043 0.000 0.819 180 L CB 2.277 44.335 42.059 -0.002 0.000 1.294 180 L HN 0.572 nan 8.230 nan 0.000 0.414 181 R N 0.082 120.556 120.500 -0.044 0.000 3.151 181 R HA 0.451 4.791 4.340 -0.000 0.000 0.231 181 R C -1.343 174.886 176.300 -0.119 0.000 1.511 181 R CA -1.009 55.059 56.100 -0.053 0.000 1.047 181 R CB 1.163 31.451 30.300 -0.020 0.000 1.565 181 R HN 0.469 nan 8.270 nan 0.000 0.513 182 D N -0.155 120.194 120.400 -0.086 0.000 2.414 182 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 182 D C 0.500 176.759 176.300 -0.070 0.000 1.070 182 D CA -0.210 53.729 54.000 -0.101 0.000 0.839 182 D CB 1.800 42.566 40.800 -0.056 0.000 1.079 182 D HN 0.709 nan 8.370 nan 0.000 0.521 183 G N 2.468 111.219 108.800 -0.082 0.000 2.625 183 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 183 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 183 G C 0.526 175.415 174.900 -0.018 0.000 1.132 183 G CA 0.134 45.216 45.100 -0.030 0.000 0.782 183 G HN 0.787 nan 8.290 nan 0.000 0.538 184 E N -2.054 118.132 120.200 -0.022 0.000 2.637 184 E HA -0.159 4.191 4.350 -0.000 0.000 0.265 184 E C -0.738 175.853 176.600 -0.014 0.000 1.073 184 E CA 0.352 56.742 56.400 -0.017 0.000 0.778 184 E CB -1.957 27.727 29.700 -0.025 0.000 1.362 184 E HN 0.289 nan 8.360 nan 0.000 0.413 185 V N 1.402 121.319 119.914 0.004 0.000 2.462 185 V HA 0.148 4.268 4.120 -0.000 0.000 0.288 185 V C 0.512 176.639 176.094 0.055 0.000 1.020 185 V CA -0.458 61.848 62.300 0.010 0.000 0.857 185 V CB 1.480 33.306 31.823 0.005 0.000 1.013 185 V HN 0.156 nan 8.190 nan 0.000 0.431 186 L N 5.524 126.783 121.223 0.060 0.000 2.145 186 L HA 0.407 4.747 4.340 -0.000 0.000 0.201 186 L C 0.365 177.304 176.870 0.115 0.000 1.075 186 L CA 1.937 56.834 54.840 0.096 0.000 0.773 186 L CB 0.264 42.375 42.059 0.087 0.000 0.936 186 L HN 0.467 nan 8.230 nan 0.000 0.451 187 L N -0.084 121.216 121.223 0.129 0.000 2.333 187 L HA 0.502 4.842 4.340 -0.000 0.000 0.263 187 L C -2.337 174.628 176.870 0.157 0.000 1.014 187 L CA -2.037 52.909 54.840 0.176 0.000 0.820 187 L CB 1.637 43.867 42.059 0.283 0.000 1.352 187 L HN -0.111 nan 8.230 nan 0.000 0.421 188 P HA 0.354 nan 4.420 nan 0.000 0.281 188 P C -1.484 175.953 177.300 0.228 0.000 1.249 188 P CA -0.368 62.804 63.100 0.120 0.000 0.810 188 P CB 1.764 33.512 31.700 0.079 0.000 1.008 189 A N 1.237 124.138 122.820 0.136 0.000 2.371 189 A HA 0.590 4.910 4.320 -0.000 0.000 0.311 189 A C 1.155 178.821 177.584 0.136 0.000 1.068 189 A CA -0.228 51.933 52.037 0.206 0.000 0.744 189 A CB 1.298 20.293 19.000 -0.008 0.000 1.239 189 A HN 0.466 nan 8.150 nan 0.000 0.435 190 A N 0.784 123.703 122.820 0.165 0.000 1.948 190 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 190 A C 1.743 179.379 177.584 0.087 0.000 1.177 190 A CA 2.140 54.240 52.037 0.105 0.000 0.636 190 A CB -0.610 18.455 19.000 0.109 0.000 0.815 190 A HN 0.988 nan 8.150 nan 0.000 0.449 191 E N -0.197 120.061 120.200 0.097 0.000 2.187 191 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 191 E C 0.731 177.387 176.600 0.094 0.000 1.004 191 E CA 1.532 57.987 56.400 0.091 0.000 0.813 191 E CB -0.163 29.576 29.700 0.066 0.000 0.736 191 E HN 0.625 nan 8.360 nan 0.000 0.468 192 D N -0.568 119.871 120.400 0.065 0.000 2.349 192 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 192 D C 1.622 177.935 176.300 0.021 0.000 1.016 192 D CA 0.361 54.396 54.000 0.059 0.000 0.870 192 D CB 0.090 40.910 40.800 0.032 0.000 0.917 192 D HN 0.359 nan 8.370 nan 0.000 0.524 193 M N 0.007 119.613 119.600 0.011 0.000 2.288 193 M HA -0.007 4.473 4.480 -0.000 0.000 0.266 193 M C 2.122 178.394 176.300 -0.046 0.000 1.072 193 M CA 0.579 55.859 55.300 -0.034 0.000 1.132 193 M CB 0.074 32.656 32.600 -0.031 0.000 1.386 193 M HN -0.034 nan 8.290 nan 0.000 0.432 194 L N 0.046 121.268 121.223 -0.001 0.000 1.978 194 L HA -0.220 4.120 4.340 -0.000 0.000 0.218 194 L C -0.478 176.266 176.870 -0.211 0.000 1.075 194 L CA 1.830 56.645 54.840 -0.041 0.000 0.767 194 L CB -2.382 39.788 42.059 0.185 0.000 0.890 194 L HN 0.164 nan 8.230 nan 0.000 0.434 195 P HA -0.164 nan 4.420 nan 0.000 0.215 195 P C 1.820 179.015 177.300 -0.176 0.000 1.153 195 P CA 1.503 64.492 63.100 -0.185 0.000 0.853 195 P CB 0.032 31.726 31.700 -0.011 0.000 0.788 196 I N -0.704 119.805 120.570 -0.102 0.000 2.202 196 I HA -0.243 3.926 4.170 -0.000 0.000 0.242 196 I C 2.393 178.435 176.117 -0.124 0.000 1.091 196 I CA 1.490 62.736 61.300 -0.091 0.000 1.368 196 I CB -1.007 36.943 38.000 -0.084 0.000 1.058 196 I HN -0.100 nan 8.210 nan 0.000 0.410 197 A N 0.158 122.891 122.820 -0.144 0.000 1.865 197 A HA -0.275 4.044 4.320 -0.000 0.000 0.217 197 A C 2.503 180.003 177.584 -0.141 0.000 1.191 197 A CA 2.090 54.045 52.037 -0.138 0.000 0.623 197 A CB -1.418 17.491 19.000 -0.152 0.000 0.826 197 A HN 0.554 nan 8.150 nan 0.000 0.444 198 C N -1.373 117.760 119.300 -0.278 0.000 2.376 198 C HA -0.177 4.283 4.460 -0.000 0.000 0.275 198 C C 2.919 177.832 174.990 -0.128 0.000 1.200 198 C CA 1.733 60.563 59.018 -0.314 0.000 1.756 198 C CB -1.153 26.203 27.740 -0.640 0.000 2.050 198 C HN 0.792 nan 8.230 nan 0.000 0.460 199 Q N 0.153 119.866 119.800 -0.146 0.000 2.124 199 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 199 Q C 2.028 177.994 176.000 -0.057 0.000 0.977 199 Q CA 1.873 57.616 55.803 -0.099 0.000 0.850 199 Q CB -0.366 28.302 28.738 -0.116 0.000 0.901 199 Q HN 0.661 nan 8.270 nan 0.000 0.429 200 M N -1.273 118.302 119.600 -0.041 0.000 2.254 200 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 200 M C 1.679 177.997 176.300 0.029 0.000 1.066 200 M CA 1.042 56.330 55.300 -0.019 0.000 1.123 200 M CB -0.206 32.378 32.600 -0.027 0.000 1.388 200 M HN 0.255 nan 8.290 nan 0.000 0.425 201 F N 0.896 120.786 119.950 -0.099 0.000 2.234 201 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 201 F C 2.326 178.087 175.800 -0.064 0.000 1.087 201 F CA 1.247 59.200 58.000 -0.077 0.000 1.340 201 F CB 0.039 38.985 39.000 -0.090 0.000 1.031 201 F HN 0.060 nan 8.300 nan 0.000 0.500 202 A N -0.191 122.601 122.820 -0.047 0.000 1.968 202 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 202 A C 1.915 179.419 177.584 -0.134 0.000 1.169 202 A CA 1.565 53.535 52.037 -0.112 0.000 0.638 202 A CB -0.574 18.395 19.000 -0.050 0.000 0.812 202 A HN 0.529 nan 8.150 nan 0.000 0.446 203 E N -1.572 118.565 120.200 -0.105 0.000 2.478 203 E HA 0.254 4.604 4.350 -0.000 0.000 0.194 203 E C 1.052 177.593 176.600 -0.099 0.000 1.045 203 E CA 0.261 56.608 56.400 -0.089 0.000 0.868 203 E CB 0.018 29.680 29.700 -0.064 0.000 0.885 203 E HN 0.706 nan 8.360 nan 0.000 0.505 204 G N 2.365 111.081 108.800 -0.140 0.000 2.143 204 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.249 204 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.249 204 G C 0.189 175.052 174.900 -0.062 0.000 0.981 204 G CA -0.029 44.994 45.100 -0.128 0.000 0.665 204 G HN 0.167 nan 8.290 nan 0.000 0.528 205 K N 1.950 122.326 120.400 -0.040 0.000 2.480 205 K HA 0.331 4.651 4.320 -0.000 0.000 0.241 205 K C 0.759 177.369 176.600 0.017 0.000 1.261 205 K CA 0.684 56.964 56.287 -0.013 0.000 1.193 205 K CB -0.087 32.401 32.500 -0.020 0.000 1.598 205 K HN 0.541 nan 8.250 nan 0.000 0.278 206 T N -2.751 111.824 114.554 0.034 0.000 2.930 206 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 206 T C -0.092 174.663 174.700 0.091 0.000 1.052 206 T CA -0.905 61.244 62.100 0.082 0.000 1.017 206 T CB 1.769 70.709 68.868 0.120 0.000 1.137 206 T HN 0.043 nan 8.240 nan 0.000 0.511 207 V N -1.629 118.362 119.914 0.128 0.000 2.925 207 V HA 0.937 5.057 4.120 -0.000 0.000 0.311 207 V C 0.215 176.393 176.094 0.140 0.000 1.104 207 V CA -1.444 60.943 62.300 0.146 0.000 0.954 207 V CB 0.983 32.915 31.823 0.183 0.000 1.022 207 V HN 1.443 nan 8.190 nan 0.000 0.427 208 A N 2.648 125.550 122.820 0.136 0.000 2.445 208 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 208 A C 1.484 179.087 177.584 0.033 0.000 1.075 208 A CA 0.260 52.344 52.037 0.077 0.000 0.777 208 A CB 0.706 19.745 19.000 0.064 0.000 1.013 208 A HN 2.262 nan 8.150 nan 0.000 0.493 209 V N 0.845 120.759 119.914 -0.000 0.000 2.370 209 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 209 V C 1.890 177.929 176.094 -0.092 0.000 1.068 209 V CA 2.592 64.871 62.300 -0.035 0.000 1.061 209 V CB -1.421 30.379 31.823 -0.038 0.000 0.656 209 V HN 1.033 nan 8.190 nan 0.000 0.455 210 E N -0.074 120.026 120.200 -0.166 0.000 2.265 210 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 210 E C 1.563 177.957 176.600 -0.342 0.000 0.996 210 E CA 1.641 57.871 56.400 -0.284 0.000 0.832 210 E CB -0.484 28.974 29.700 -0.402 0.000 0.756 210 E HN 0.810 nan 8.360 nan 0.000 0.491 211 H N 0.223 119.301 119.070 0.013 0.000 2.528 211 H HA 0.428 4.984 4.556 -0.000 0.000 0.282 211 H C -0.132 175.213 175.328 0.029 0.000 1.097 211 H CA 0.125 56.190 56.048 0.028 0.000 1.121 211 H CB 0.496 30.285 29.762 0.044 0.000 1.590 211 H HN 0.206 nan 8.280 nan 0.000 0.553 212 A N 2.113 124.960 122.820 0.045 0.000 2.454 212 A HA 0.379 4.699 4.320 -0.000 0.000 0.260 212 A C 0.499 178.011 177.584 -0.121 0.000 1.106 212 A CA -0.061 51.943 52.037 -0.054 0.000 0.780 212 A CB 0.151 18.968 19.000 -0.305 0.000 1.044 212 A HN 0.600 nan 8.150 nan 0.000 0.498 213 E N 2.026 122.210 120.200 -0.027 0.000 2.437 213 E HA 0.583 4.933 4.350 -0.000 0.000 0.280 213 E C -3.193 173.382 176.600 -0.041 0.000 1.044 213 E CA -2.111 54.261 56.400 -0.046 0.000 0.826 213 E CB 0.610 30.345 29.700 0.058 0.000 1.358 213 E HN 0.308 nan 8.360 nan 0.000 0.459 214 P HA 0.050 nan 4.420 nan 0.000 0.271 214 P C -0.519 176.452 177.300 -0.548 0.000 1.233 214 P CA -0.527 62.401 63.100 -0.287 0.000 0.789 214 P CB 0.587 32.087 31.700 -0.334 0.000 0.951 215 V N 2.078 121.742 119.914 -0.417 0.000 2.785 215 V HA 0.253 4.373 4.120 -0.000 0.000 0.300 215 V C -1.135 174.637 176.094 -0.537 0.000 1.062 215 V CA -0.248 61.827 62.300 -0.375 0.000 1.029 215 V CB 0.047 31.771 31.823 -0.166 0.000 1.024 215 V HN 0.298 nan 8.190 nan 0.000 0.477 216 Y N 6.285 126.606 120.300 0.034 0.000 2.555 216 Y HA 0.444 4.994 4.550 0.000 0.000 0.326 216 Y C 0.385 176.310 175.900 0.042 0.000 0.984 216 Y CA -0.692 57.436 58.100 0.047 0.000 1.298 216 Y CB 1.291 39.785 38.460 0.057 0.000 1.094 216 Y HN 0.434 nan 8.280 nan 0.000 0.500 217 L N 2.318 123.629 121.223 0.147 0.000 2.162 217 L HA 0.273 4.613 4.340 -0.000 0.000 0.205 217 L C 1.465 178.427 176.870 0.154 0.000 1.086 217 L CA 1.176 56.093 54.840 0.129 0.000 0.778 217 L CB -0.511 41.612 42.059 0.106 0.000 0.928 217 L HN 0.686 nan 8.230 nan 0.000 0.446 218 R N 0.000 120.607 120.500 0.178 0.000 2.786 218 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 218 R CA 0.000 nan 56.100 nan 0.000 0.921 218 R CB 0.000 nan 30.300 nan 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535