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 2bbv_1_C DATA FIRST_RESID 20 DATA SEQUENCE TQTAPVPQQN VPXXXXXXXX XXXXXXXXXX XXXXXALTRL SQPGLAFLKC DATA SEQUENCE AFAPPDFNTD PGKGIPDRFE GKVVTRKDVL NQSINFTANR DTFILIAPTP DATA SEQUENCE GVAYWVADVP AGTFPISTTT FNAVNFPGFN SMFGNAAASR SDQVSSFRYA DATA SEQUENCE SMNVGIYPTS NLMQFAGSIT VWKCPVKLSN VQFPVATTPA TSALVHTLVG DATA SEQUENCE LDGVLAVGPD NFSESFIKGV FSQSVCNEPD FEFSDILEGI QTLPPANVTV DATA SEQUENCE ATSGQPFNLA AGAEAVSGIV GWGNMDTIVI RVSAPTGAVN SAILKTWACL DATA SEQUENCE EYRPNPNAML YQFGHDSPPC DEVALQEYRT VARSLPVAVI AAQN 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.706 174.700 0.010 0.000 1.109 20 T CA 0.000 62.110 62.100 0.016 0.000 1.349 20 T CB 0.000 68.871 68.868 0.005 0.000 0.612 21 Q N -0.125 119.664 119.800 -0.018 0.000 2.737 21 Q HA 0.663 5.003 4.340 0.000 0.000 0.307 21 Q C -1.008 174.954 176.000 -0.064 0.000 0.905 21 Q CA -0.861 54.919 55.803 -0.038 0.000 0.753 21 Q CB 1.022 29.753 28.738 -0.011 0.000 1.463 21 Q HN 1.066 nan 8.270 nan 0.000 0.455 22 T N -1.594 112.918 114.554 -0.071 0.000 2.897 22 T HA 0.752 5.102 4.350 0.000 0.000 0.294 22 T C 0.073 174.754 174.700 -0.031 0.000 1.004 22 T CA -0.418 61.638 62.100 -0.074 0.000 1.106 22 T CB 0.829 69.651 68.868 -0.075 0.000 0.949 22 T HN 0.661 nan 8.240 nan 0.000 0.520 23 A N 4.564 127.376 122.820 -0.014 0.000 2.425 23 A HA 0.608 4.928 4.320 0.000 0.000 0.249 23 A C -1.546 176.051 177.584 0.021 0.000 1.084 23 A CA -1.347 50.700 52.037 0.017 0.000 0.781 23 A CB -0.831 18.206 19.000 0.063 0.000 1.019 23 A HN 0.838 nan 8.150 nan 0.000 0.490 24 P HA 0.233 nan 4.420 nan 0.000 0.272 24 P C -0.660 176.574 177.300 -0.110 0.000 1.254 24 P CA -0.325 62.746 63.100 -0.048 0.000 0.795 24 P CB 0.410 32.077 31.700 -0.056 0.000 1.022 25 V N 1.813 121.626 119.914 -0.168 0.000 2.384 25 V HA 0.321 4.441 4.120 0.000 0.000 0.287 25 V C -2.332 173.592 176.094 -0.283 0.000 1.020 25 V CA -2.459 59.632 62.300 -0.348 0.000 0.850 25 V CB 1.372 33.053 31.823 -0.237 0.000 0.987 25 V HN 0.479 nan 8.190 nan 0.000 0.436 26 P HA 0.157 nan 4.420 nan 0.000 0.261 26 P C -0.920 176.347 177.300 -0.056 0.000 1.203 26 P CA 0.082 63.093 63.100 -0.148 0.000 0.767 26 P CB 0.263 31.922 31.700 -0.069 0.000 0.785 27 Q N 2.628 122.406 119.800 -0.037 0.000 2.222 27 Q HA 0.442 4.782 4.340 0.000 0.000 0.252 27 Q C 0.136 176.154 176.000 0.031 0.000 0.926 27 Q CA -0.238 55.564 55.803 -0.002 0.000 0.899 27 Q CB 1.967 30.695 28.738 -0.017 0.000 1.250 27 Q HN 0.499 nan 8.270 nan 0.000 0.441 28 Q N 0.274 120.107 119.800 0.056 0.000 2.534 28 Q HA 0.340 4.680 4.340 0.000 0.000 0.290 28 Q C -0.700 175.336 176.000 0.061 0.000 0.991 28 Q CA -0.799 55.049 55.803 0.075 0.000 0.783 28 Q CB 1.538 30.359 28.738 0.139 0.000 1.470 28 Q HN 0.686 nan 8.270 nan 0.000 0.406 29 N N -1.129 117.605 118.700 0.058 0.000 2.741 29 N HA -0.183 4.557 4.740 0.000 0.000 0.251 29 N C -0.374 175.151 175.510 0.027 0.000 1.112 29 N CA 0.734 53.809 53.050 0.042 0.000 0.750 29 N CB -0.917 37.596 38.487 0.044 0.000 1.119 29 N HN 0.376 nan 8.380 nan 0.000 0.561 30 V N 0.353 120.280 119.914 0.023 0.000 2.439 30 V HA 0.349 4.469 4.120 0.000 0.000 0.271 30 V C -1.241 174.860 176.094 0.011 0.000 1.040 30 V CA -1.262 61.046 62.300 0.013 0.000 1.002 30 V CB 0.410 32.238 31.823 0.008 0.000 1.000 30 V HN 0.028 nan 8.190 nan 0.000 0.477 56 L N 0.940 122.180 121.223 0.028 0.000 3.288 56 L HA 0.310 4.650 4.340 0.000 0.000 0.293 56 L C 1.063 177.954 176.870 0.035 0.000 1.294 56 L CA 0.531 55.392 54.840 0.036 0.000 1.006 56 L CB 0.992 43.074 42.059 0.039 0.000 1.407 56 L HN 0.534 nan 8.230 nan 0.000 0.592 57 T N -0.869 113.702 114.554 0.029 0.000 3.051 57 T HA 0.048 4.398 4.350 0.000 0.000 0.255 57 T C 1.856 176.572 174.700 0.026 0.000 1.085 57 T CA 0.400 62.515 62.100 0.025 0.000 1.109 57 T CB 0.150 69.030 68.868 0.020 0.000 0.921 57 T HN 0.347 nan 8.240 nan 0.000 0.488 58 R N 0.699 121.217 120.500 0.029 0.000 2.193 58 R HA 0.106 4.446 4.340 0.000 0.000 0.229 58 R C 0.487 176.808 176.300 0.035 0.000 1.110 58 R CA 0.565 56.683 56.100 0.030 0.000 0.988 58 R CB -0.427 29.892 30.300 0.033 0.000 0.871 58 R HN 0.339 nan 8.270 nan 0.000 0.458 59 L N 2.536 123.785 121.223 0.042 0.000 2.331 59 L HA 0.072 4.412 4.340 0.000 0.000 0.278 59 L C 0.869 177.760 176.870 0.036 0.000 1.106 59 L CA -0.432 54.438 54.840 0.050 0.000 0.824 59 L CB 1.231 43.331 42.059 0.068 0.000 1.142 59 L HN 0.144 nan 8.230 nan 0.000 0.443 60 S N 2.716 118.434 115.700 0.030 0.000 2.584 60 S HA 0.065 4.535 4.470 0.000 0.000 0.270 60 S C 0.839 175.449 174.600 0.016 0.000 1.346 60 S CA -0.507 57.702 58.200 0.014 0.000 1.018 60 S CB 1.318 64.519 63.200 0.001 0.000 0.899 60 S HN 0.633 nan 8.310 nan 0.000 0.542 61 Q N 1.192 120.994 119.800 0.004 0.000 1.956 61 Q HA -0.076 4.264 4.340 0.000 0.000 0.208 61 Q C -0.463 175.535 176.000 -0.004 0.000 0.998 61 Q CA 2.058 57.860 55.803 -0.002 0.000 0.855 61 Q CB -1.942 26.788 28.738 -0.013 0.000 0.928 61 Q HN 0.693 nan 8.270 nan 0.000 0.418 62 P HA -0.100 nan 4.420 nan 0.000 0.219 62 P C 1.243 178.553 177.300 0.017 0.000 1.146 62 P CA 1.717 64.807 63.100 -0.016 0.000 0.808 62 P CB -0.448 31.230 31.700 -0.037 0.000 0.779 63 G N 0.402 109.215 108.800 0.021 0.000 2.421 63 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 63 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 63 G C 1.468 176.463 174.900 0.159 0.000 1.171 63 G CA 0.642 45.783 45.100 0.068 0.000 0.775 63 G HN 0.262 nan 8.290 nan 0.000 0.543 64 L N 1.140 122.421 121.223 0.097 0.000 2.056 64 L HA 0.247 4.587 4.340 0.000 0.000 0.207 64 L C 3.067 179.969 176.870 0.054 0.000 1.078 64 L CA 2.020 56.913 54.840 0.089 0.000 0.749 64 L CB -0.528 41.562 42.059 0.053 0.000 0.901 64 L HN 0.220 nan 8.230 nan 0.000 0.433 65 A N -1.074 121.754 122.820 0.013 0.000 2.070 65 A HA -0.250 4.070 4.320 0.000 0.000 0.220 65 A C 2.170 179.735 177.584 -0.030 0.000 1.159 65 A CA 1.717 53.714 52.037 -0.067 0.000 0.656 65 A CB -1.087 17.871 19.000 -0.070 0.000 0.800 65 A HN 0.603 nan 8.150 nan 0.000 0.453 66 F N 0.017 119.910 119.950 -0.095 0.000 2.187 66 F HA 0.043 4.570 4.527 0.000 0.000 0.295 66 F C 1.694 177.458 175.800 -0.061 0.000 1.091 66 F CA 1.254 59.187 58.000 -0.113 0.000 1.308 66 F CB -0.242 38.671 39.000 -0.144 0.000 1.030 66 F HN 0.114 nan 8.300 nan 0.000 0.487 67 L N 0.170 121.294 121.223 -0.166 0.000 2.109 67 L HA -0.130 4.210 4.340 0.000 0.000 0.207 67 L C 2.556 179.428 176.870 0.003 0.000 1.086 67 L CA 1.103 55.893 54.840 -0.084 0.000 0.760 67 L CB -0.589 41.610 42.059 0.234 0.000 0.910 67 L HN 0.042 nan 8.230 nan 0.000 0.437 68 K N -0.695 119.694 120.400 -0.019 0.000 2.032 68 K HA -0.255 4.065 4.320 0.000 0.000 0.209 68 K C 2.294 178.849 176.600 -0.076 0.000 1.048 68 K CA 1.920 58.201 56.287 -0.011 0.000 0.927 68 K CB -0.389 31.953 32.500 -0.263 0.000 0.712 68 K HN 0.406 nan 8.250 nan 0.000 0.441 69 C N 0.494 119.668 119.300 -0.210 0.000 2.450 69 C HA 0.091 4.551 4.460 0.000 0.000 0.279 69 C C 2.681 177.543 174.990 -0.213 0.000 1.335 69 C CA 0.837 59.740 59.018 -0.192 0.000 1.749 69 C CB -0.804 26.833 27.740 -0.172 0.000 1.963 69 C HN 0.490 nan 8.230 nan 0.000 0.501 70 A N -1.357 121.215 122.820 -0.412 0.000 2.066 70 A HA 0.154 4.474 4.320 0.000 0.000 0.218 70 A C 1.454 178.530 177.584 -0.847 0.000 1.157 70 A CA 1.462 53.063 52.037 -0.726 0.000 0.670 70 A CB -0.436 17.831 19.000 -1.223 0.000 0.804 70 A HN 0.646 nan 8.150 nan 0.000 0.453 71 F N -2.950 117.009 119.950 0.016 0.000 2.883 71 F HA 0.483 5.010 4.527 0.000 0.000 0.351 71 F C 0.938 176.842 175.800 0.173 0.000 0.970 71 F CA -0.014 58.029 58.000 0.071 0.000 1.130 71 F CB 0.631 39.650 39.000 0.032 0.000 1.015 71 F HN 0.080 nan 8.300 nan 0.000 0.585 72 A N 0.570 123.552 122.820 0.271 0.000 3.453 72 A HA 0.502 4.822 4.320 0.000 0.000 0.262 72 A C -2.166 175.464 177.584 0.077 0.000 1.026 72 A CA -0.775 51.364 52.037 0.169 0.000 0.938 72 A CB -0.145 18.916 19.000 0.102 0.000 1.246 72 A HN -0.074 nan 8.150 nan 0.000 0.546 73 P HA -0.053 nan 4.420 nan 0.000 0.217 73 P C -1.515 175.541 177.300 -0.407 0.000 1.150 73 P CA 1.445 64.369 63.100 -0.293 0.000 0.832 73 P CB -0.728 30.516 31.700 -0.760 0.000 0.787 74 P HA -0.105 nan 4.420 nan 0.000 0.228 74 P C 0.853 177.995 177.300 -0.262 0.000 1.151 74 P CA 1.261 64.097 63.100 -0.440 0.000 0.770 74 P CB -0.390 31.061 31.700 -0.415 0.000 0.786 75 D N -1.166 119.027 120.400 -0.345 0.000 2.289 75 D HA 0.017 4.657 4.640 0.000 0.000 0.207 75 D C 0.511 176.459 176.300 -0.587 0.000 0.966 75 D CA 0.639 54.325 54.000 -0.522 0.000 0.868 75 D CB -0.171 40.162 40.800 -0.779 0.000 0.943 75 D HN 0.218 nan 8.370 nan 0.000 0.514 76 F N 0.903 120.786 119.950 -0.112 0.000 2.399 76 F HA 0.229 4.756 4.527 0.000 0.000 0.334 76 F C 1.643 177.417 175.800 -0.044 0.000 1.097 76 F CA -0.960 56.998 58.000 -0.070 0.000 1.076 76 F CB 0.726 39.685 39.000 -0.069 0.000 1.162 76 F HN -0.344 nan 8.300 nan 0.000 0.495 77 N N 0.260 119.051 118.700 0.150 0.000 2.244 77 N HA -0.074 4.667 4.740 0.000 0.000 0.183 77 N C -0.088 175.487 175.510 0.109 0.000 1.016 77 N CA 0.943 54.050 53.050 0.094 0.000 0.866 77 N CB 0.208 38.731 38.487 0.061 0.000 0.980 77 N HN 0.612 nan 8.380 nan 0.000 0.430 78 T N 0.326 114.956 114.554 0.127 0.000 2.900 78 T HA 0.180 4.530 4.350 0.000 0.000 0.295 78 T C -1.424 173.293 174.700 0.029 0.000 1.044 78 T CA -0.769 61.374 62.100 0.071 0.000 0.995 78 T CB 1.887 70.775 68.868 0.034 0.000 1.072 78 T HN -0.109 nan 8.240 nan 0.000 0.473 79 D N 3.869 124.268 120.400 -0.001 0.000 2.346 79 D HA 0.175 4.815 4.640 0.000 0.000 0.260 79 D C -1.164 175.055 176.300 -0.136 0.000 1.252 79 D CA -1.594 52.364 54.000 -0.071 0.000 0.895 79 D CB 1.597 42.393 40.800 -0.007 0.000 1.097 79 D HN 0.214 nan 8.370 nan 0.000 0.489 80 P HA -0.028 nan 4.420 nan 0.000 0.220 80 P C 0.751 177.952 177.300 -0.164 0.000 1.148 80 P CA 0.189 63.130 63.100 -0.265 0.000 0.803 80 P CB 0.153 31.576 31.700 -0.462 0.000 0.782 81 G N 0.986 109.703 108.800 -0.139 0.000 2.257 81 G HA2 -0.031 3.929 3.960 0.000 0.000 0.235 81 G HA3 -0.031 3.929 3.960 0.000 0.000 0.235 81 G C 0.781 175.658 174.900 -0.038 0.000 1.225 81 G CA 0.398 45.461 45.100 -0.061 0.000 0.878 81 G HN 0.269 nan 8.290 nan 0.000 0.505 82 K N 1.014 121.409 120.400 -0.009 0.000 2.493 82 K HA 0.464 4.784 4.320 0.000 0.000 0.201 82 K C 0.867 177.547 176.600 0.134 0.000 1.355 82 K CA 1.031 57.307 56.287 -0.018 0.000 0.953 82 K CB 0.654 33.103 32.500 -0.085 0.000 1.316 82 K HN 1.223 nan 8.250 nan 0.000 0.522 83 G N 0.163 109.013 108.800 0.083 0.000 2.324 83 G HA2 0.211 4.171 3.960 0.000 0.000 0.293 83 G HA3 0.211 4.171 3.960 0.000 0.000 0.293 83 G C -1.657 173.176 174.900 -0.111 0.000 1.297 83 G CA -0.892 44.240 45.100 0.053 0.000 0.853 83 G HN 0.033 nan 8.290 nan 0.000 0.535 84 I N 2.373 122.787 120.570 -0.260 0.000 2.322 84 I HA 0.256 4.426 4.170 0.000 0.000 0.292 84 I C -1.620 174.161 176.117 -0.560 0.000 1.060 84 I CA -1.777 59.120 61.300 -0.670 0.000 1.309 84 I CB 1.782 39.292 38.000 -0.816 0.000 1.415 84 I HN 0.170 nan 8.210 nan 0.000 0.492 85 P HA 0.017 nan 4.420 nan 0.000 0.232 85 P C -0.983 176.104 177.300 -0.355 0.000 1.738 85 P CA 0.087 62.938 63.100 -0.414 0.000 0.948 85 P CB -0.324 31.150 31.700 -0.378 0.000 1.943 86 D N -0.562 119.670 120.400 -0.280 0.000 2.650 86 D HA 0.167 4.807 4.640 0.000 0.000 0.255 86 D C 1.188 177.469 176.300 -0.032 0.000 1.135 86 D CA -1.168 52.744 54.000 -0.148 0.000 1.099 86 D CB 0.943 41.659 40.800 -0.140 0.000 1.273 86 D HN -0.176 nan 8.370 nan 0.000 0.628 87 R N -1.282 119.233 120.500 0.026 0.000 2.139 87 R HA -0.064 4.276 4.340 0.000 0.000 0.243 87 R C 0.588 176.954 176.300 0.110 0.000 1.145 87 R CA 0.707 56.843 56.100 0.060 0.000 0.976 87 R CB -0.428 29.915 30.300 0.071 0.000 0.866 87 R HN 0.417 nan 8.270 nan 0.000 0.449 88 F N 0.765 120.716 119.950 0.002 0.000 2.427 88 F HA 0.108 4.635 4.527 0.000 0.000 0.352 88 F C -0.047 175.762 175.800 0.014 0.000 1.100 88 F CA -0.037 57.988 58.000 0.042 0.000 1.191 88 F CB 1.039 40.120 39.000 0.135 0.000 1.128 88 F HN -0.101 nan 8.300 nan 0.000 0.533 89 E N 3.862 123.720 120.200 -0.570 0.000 3.306 89 E HA 0.256 4.606 4.350 0.000 0.000 0.197 89 E C 0.313 176.495 176.600 -0.696 0.000 0.980 89 E CA -0.439 55.673 56.400 -0.480 0.000 1.259 89 E CB 0.500 30.056 29.700 -0.240 0.000 1.112 89 E HN 0.842 nan 8.360 nan 0.000 0.458 90 G N 0.527 108.455 108.800 -1.453 0.000 2.535 90 G HA2 0.243 4.203 3.960 0.000 0.000 0.303 90 G HA3 0.243 4.203 3.960 0.000 0.000 0.303 90 G C -0.481 174.222 174.900 -0.328 0.000 1.237 90 G CA -0.573 43.977 45.100 -0.915 0.000 0.986 90 G HN 0.006 nan 8.290 nan 0.000 0.494 91 K N -0.498 119.832 120.400 -0.117 0.000 2.379 91 K HA 0.414 4.734 4.320 0.000 0.000 0.284 91 K C -0.142 176.454 176.600 -0.007 0.000 1.044 91 K CA -0.011 56.223 56.287 -0.089 0.000 0.974 91 K CB 0.576 33.019 32.500 -0.094 0.000 0.962 91 K HN 0.619 nan 8.250 nan 0.000 0.474 92 V N 1.191 121.038 119.914 -0.112 0.000 3.120 92 V HA 0.668 4.788 4.120 0.000 0.000 0.303 92 V C -1.321 174.642 176.094 -0.218 0.000 1.238 92 V CA -1.049 61.214 62.300 -0.062 0.000 1.008 92 V CB 1.718 33.561 31.823 0.033 0.000 1.064 92 V HN 0.461 nan 8.190 nan 0.000 0.434 93 V N 1.631 121.518 119.914 -0.045 0.000 2.407 93 V HA 0.748 4.868 4.120 0.000 0.000 0.291 93 V C 0.332 176.495 176.094 0.115 0.000 1.018 93 V CA 0.524 62.834 62.300 0.016 0.000 0.842 93 V CB 1.318 33.178 31.823 0.062 0.000 0.996 93 V HN 1.546 nan 8.190 nan 0.000 0.426 94 T N 4.078 118.712 114.554 0.133 0.000 2.776 94 T HA 0.375 4.725 4.350 0.000 0.000 0.292 94 T C 0.201 174.975 174.700 0.124 0.000 0.921 94 T CA -0.460 61.731 62.100 0.152 0.000 1.038 94 T CB 0.184 69.191 68.868 0.232 0.000 0.910 94 T HN 0.777 nan 8.240 nan 0.000 0.536 95 R N 2.517 123.104 120.500 0.144 0.000 2.389 95 R HA 0.258 4.598 4.340 0.000 0.000 0.295 95 R C -0.413 175.897 176.300 0.018 0.000 1.075 95 R CA -0.376 55.780 56.100 0.093 0.000 1.005 95 R CB 0.702 31.129 30.300 0.212 0.000 0.987 95 R HN 0.579 nan 8.270 nan 0.000 0.452 96 K N 2.468 122.856 120.400 -0.020 0.000 2.484 96 K HA 0.214 4.534 4.320 0.000 0.000 0.226 96 K C -1.135 175.414 176.600 -0.085 0.000 1.031 96 K CA -0.324 55.948 56.287 -0.024 0.000 1.026 96 K CB 1.039 33.546 32.500 0.012 0.000 1.412 96 K HN 0.339 nan 8.250 nan 0.000 0.492 97 D N 2.036 122.292 120.400 -0.240 0.000 2.312 97 D HA 0.206 4.846 4.640 0.000 0.000 0.252 97 D C -0.442 175.623 176.300 -0.391 0.000 1.150 97 D CA -0.005 53.644 54.000 -0.584 0.000 0.870 97 D CB 1.361 41.276 40.800 -1.476 0.000 1.153 97 D HN 0.053 nan 8.370 nan 0.000 0.457 98 V N 2.233 122.106 119.914 -0.068 0.000 2.808 98 V HA 0.481 4.601 4.120 0.000 0.000 0.308 98 V C -0.487 175.788 176.094 0.302 0.000 1.099 98 V CA -1.054 61.328 62.300 0.136 0.000 0.920 98 V CB 2.136 33.986 31.823 0.046 0.000 1.014 98 V HN 0.312 nan 8.190 nan 0.000 0.425 99 L N 3.001 124.340 121.223 0.193 0.000 2.362 99 L HA 0.706 5.046 4.340 0.000 0.000 0.275 99 L C -0.587 176.226 176.870 -0.095 0.000 0.998 99 L CA -0.106 54.749 54.840 0.027 0.000 0.820 99 L CB 1.943 43.890 42.059 -0.186 0.000 1.270 99 L HN 0.742 nan 8.230 nan 0.000 0.415 100 N N 3.795 122.468 118.700 -0.046 0.000 2.564 100 N HA 0.278 5.018 4.740 0.000 0.000 0.248 100 N C -1.588 173.913 175.510 -0.016 0.000 0.986 100 N CA -0.320 52.707 53.050 -0.039 0.000 0.921 100 N CB 1.363 39.837 38.487 -0.022 0.000 1.136 100 N HN 0.679 nan 8.380 nan 0.000 0.509 101 Q N 1.429 121.227 119.800 -0.004 0.000 2.330 101 Q HA 0.436 4.776 4.340 0.000 0.000 0.269 101 Q C -1.037 174.965 176.000 0.003 0.000 1.022 101 Q CA -0.478 55.332 55.803 0.012 0.000 0.796 101 Q CB 1.204 29.987 28.738 0.076 0.000 1.271 101 Q HN 0.297 nan 8.270 nan 0.000 0.450 102 S N 3.995 119.689 115.700 -0.010 0.000 2.548 102 S HA 0.529 4.999 4.470 0.000 0.000 0.277 102 S C -0.523 174.035 174.600 -0.070 0.000 1.315 102 S CA -0.411 57.775 58.200 -0.024 0.000 1.050 102 S CB 0.252 63.439 63.200 -0.022 0.000 0.918 102 S HN 0.668 nan 8.310 nan 0.000 0.497 103 I N 3.430 123.923 120.570 -0.128 0.000 2.586 103 I HA 0.328 4.498 4.170 0.000 0.000 0.288 103 I C -1.635 174.212 176.117 -0.450 0.000 1.147 103 I CA -0.738 60.379 61.300 -0.304 0.000 1.047 103 I CB 1.368 39.148 38.000 -0.367 0.000 1.244 103 I HN 0.439 nan 8.210 nan 0.000 0.429 104 N N 7.350 125.819 118.700 -0.385 0.000 2.426 104 N HA 0.382 5.122 4.740 0.000 0.000 0.275 104 N C -1.299 173.951 175.510 -0.433 0.000 1.019 104 N CA -0.077 52.793 53.050 -0.300 0.000 0.941 104 N CB 1.104 39.510 38.487 -0.135 0.000 1.123 104 N HN 0.321 nan 8.380 nan 0.000 0.486 105 F N 0.380 120.288 119.950 -0.070 0.000 2.404 105 F HA 0.162 4.689 4.527 0.000 0.000 0.358 105 F C 1.521 177.252 175.800 -0.115 0.000 1.120 105 F CA -0.778 57.151 58.000 -0.118 0.000 1.144 105 F CB 0.844 39.714 39.000 -0.217 0.000 1.133 105 F HN 0.203 nan 8.300 nan 0.000 0.495 106 T N 3.127 117.712 114.554 0.051 0.000 2.814 106 T HA 0.576 4.926 4.350 0.000 0.000 0.297 106 T C 0.352 175.050 174.700 -0.002 0.000 0.956 106 T CA -0.889 61.215 62.100 0.007 0.000 1.123 106 T CB 0.316 69.178 68.868 -0.011 0.000 0.902 106 T HN 0.795 nan 8.240 nan 0.000 0.528 107 A N 4.882 127.691 122.820 -0.018 0.000 2.587 107 A HA 0.261 4.581 4.320 0.000 0.000 0.235 107 A C 1.109 178.674 177.584 -0.031 0.000 1.044 107 A CA 0.360 52.377 52.037 -0.033 0.000 0.754 107 A CB -0.836 18.144 19.000 -0.033 0.000 0.968 107 A HN 1.395 nan 8.150 nan 0.000 0.509 108 N N 0.024 118.699 118.700 -0.041 0.000 2.780 108 N HA -0.145 4.595 4.740 0.000 0.000 0.247 108 N C -0.502 174.990 175.510 -0.030 0.000 1.076 108 N CA 1.497 54.526 53.050 -0.036 0.000 0.688 108 N CB -0.911 37.559 38.487 -0.028 0.000 0.957 108 N HN 0.862 nan 8.380 nan 0.000 0.551 109 R N -0.666 119.812 120.500 -0.037 0.000 2.712 109 R HA 0.368 4.708 4.340 0.000 0.000 0.272 109 R C -1.650 174.618 176.300 -0.053 0.000 1.032 109 R CA -0.860 55.222 56.100 -0.029 0.000 0.874 109 R CB 0.814 31.106 30.300 -0.012 0.000 1.256 109 R HN 0.020 nan 8.270 nan 0.000 0.468 110 D N 1.138 121.510 120.400 -0.046 0.000 2.344 110 D HA 0.300 4.940 4.640 0.000 0.000 0.239 110 D C -0.780 175.472 176.300 -0.079 0.000 1.064 110 D CA -0.073 53.850 54.000 -0.128 0.000 0.829 110 D CB 1.968 42.671 40.800 -0.162 0.000 1.129 110 D HN 0.232 nan 8.370 nan 0.000 0.506 111 T N 1.985 116.461 114.554 -0.129 0.000 2.806 111 T HA 0.405 4.755 4.350 0.000 0.000 0.290 111 T C -0.164 174.466 174.700 -0.116 0.000 0.966 111 T CA -0.306 61.801 62.100 0.012 0.000 1.060 111 T CB 0.331 69.333 68.868 0.223 0.000 0.927 111 T HN 0.081 nan 8.240 nan 0.000 0.485 112 F N 2.488 122.474 119.950 0.061 0.000 2.427 112 F HA 0.577 5.104 4.527 0.000 0.000 0.346 112 F C 0.183 176.140 175.800 0.261 0.000 1.120 112 F CA -1.032 57.059 58.000 0.152 0.000 1.033 112 F CB 1.028 40.184 39.000 0.260 0.000 1.126 112 F HN 0.348 nan 8.300 nan 0.000 0.462 113 I N 5.033 125.767 120.570 0.273 0.000 2.465 113 I HA 0.393 4.563 4.170 0.000 0.000 0.291 113 I C -1.033 175.196 176.117 0.187 0.000 1.014 113 I CA -0.627 60.815 61.300 0.237 0.000 1.093 113 I CB 1.780 39.786 38.000 0.010 0.000 1.267 113 I HN 0.327 nan 8.210 nan 0.000 0.431 114 L N 6.913 128.305 121.223 0.281 0.000 2.313 114 L HA 0.518 4.859 4.340 0.000 0.000 0.283 114 L C -0.789 176.224 176.870 0.238 0.000 1.013 114 L CA -0.674 54.265 54.840 0.165 0.000 0.816 114 L CB 1.906 44.009 42.059 0.074 0.000 1.236 114 L HN 0.460 nan 8.230 nan 0.000 0.419 115 I N 3.473 124.107 120.570 0.107 0.000 2.361 115 I HA 0.415 4.586 4.170 0.000 0.000 0.282 115 I C 0.369 176.494 176.117 0.013 0.000 1.075 115 I CA 0.309 61.667 61.300 0.096 0.000 1.205 115 I CB 1.210 39.233 38.000 0.038 0.000 1.406 115 I HN 0.603 nan 8.210 nan 0.000 0.481 116 A N 8.126 130.958 122.820 0.021 0.000 2.340 116 A HA 0.824 5.144 4.320 0.000 0.000 0.331 116 A C -2.333 174.990 177.584 -0.435 0.000 1.140 116 A CA -1.579 50.297 52.037 -0.267 0.000 0.801 116 A CB 0.716 19.468 19.000 -0.413 0.000 1.234 116 A HN 0.428 nan 8.150 nan 0.000 0.469 117 P HA 0.067 nan 4.420 nan 0.000 0.232 117 P C -0.181 176.825 177.300 -0.490 0.000 1.738 117 P CA 0.325 62.930 63.100 -0.826 0.000 0.948 117 P CB -0.922 30.232 31.700 -0.910 0.000 1.943 118 T N -1.122 113.285 114.554 -0.245 0.000 2.853 118 T HA 0.419 4.769 4.350 0.000 0.000 0.317 118 T C -2.750 172.009 174.700 0.099 0.000 1.059 118 T CA -3.010 59.059 62.100 -0.051 0.000 0.954 118 T CB 0.482 69.439 68.868 0.147 0.000 0.994 118 T HN -0.055 nan 8.240 nan 0.000 0.479 119 P HA 0.236 nan 4.420 nan 0.000 0.262 119 P C 1.321 178.619 177.300 -0.004 0.000 1.182 119 P CA 1.148 64.136 63.100 -0.187 0.000 0.761 119 P CB 0.256 31.571 31.700 -0.641 0.000 0.795 120 G N 1.610 110.603 108.800 0.321 0.000 2.320 120 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 120 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 120 G C 0.053 175.295 174.900 0.569 0.000 1.033 120 G CA 0.178 45.632 45.100 0.590 0.000 0.620 120 G HN 0.796 nan 8.290 nan 0.000 0.517 121 V N -0.654 119.449 119.914 0.315 0.000 2.398 121 V HA 0.893 5.013 4.120 0.000 0.000 0.286 121 V C 1.086 177.109 176.094 -0.118 0.000 1.026 121 V CA 0.262 62.536 62.300 -0.043 0.000 0.868 121 V CB 1.276 32.891 31.823 -0.347 0.000 0.982 121 V HN 1.477 nan 8.190 nan 0.000 0.443 122 A N 5.129 127.629 122.820 -0.533 0.000 1.897 122 A HA 0.330 4.650 4.320 0.000 0.000 0.215 122 A C 0.772 178.208 177.584 -0.248 0.000 1.181 122 A CA 1.828 53.403 52.037 -0.771 0.000 0.620 122 A CB -0.317 17.847 19.000 -1.393 0.000 0.821 122 A HN 1.793 nan 8.150 nan 0.000 0.443 123 Y N -5.754 114.324 120.300 -0.370 0.000 2.689 123 Y HA 0.606 5.156 4.550 0.000 0.000 0.333 123 Y C -2.072 173.683 175.900 -0.242 0.000 1.208 123 Y CA -2.829 55.183 58.100 -0.146 0.000 1.055 123 Y CB 0.072 38.479 38.460 -0.089 0.000 1.304 123 Y HN 0.053 nan 8.280 nan 0.000 0.455 124 W N 2.245 123.716 121.300 0.285 0.000 2.532 124 W HA 0.733 5.393 4.660 0.000 0.000 0.321 124 W C -1.028 175.814 176.519 0.538 0.000 1.037 124 W CA -1.075 56.442 57.345 0.287 0.000 1.220 124 W CB 1.915 31.515 29.460 0.233 0.000 1.361 124 W HN 0.577 nan 8.180 nan 0.000 0.468 125 V N 2.803 123.073 119.914 0.595 0.000 2.960 125 V HA 0.961 5.082 4.120 0.000 0.000 0.315 125 V C -0.861 175.307 176.094 0.125 0.000 1.087 125 V CA -0.969 61.613 62.300 0.471 0.000 0.982 125 V CB 1.823 33.885 31.823 0.398 0.000 1.039 125 V HN 0.769 nan 8.190 nan 0.000 0.437 126 A N 3.763 126.537 122.820 -0.076 0.000 2.590 126 A HA 0.710 5.030 4.320 0.000 0.000 0.296 126 A C -1.759 175.740 177.584 -0.141 0.000 1.050 126 A CA -0.185 51.615 52.037 -0.395 0.000 0.697 126 A CB 1.654 19.826 19.000 -1.380 0.000 1.277 126 A HN 1.187 nan 8.150 nan 0.000 0.411 127 D N -0.450 119.887 120.400 -0.106 0.000 2.527 127 D HA 0.706 5.346 4.640 0.000 0.000 0.233 127 D C -0.170 176.114 176.300 -0.027 0.000 1.063 127 D CA -0.340 53.662 54.000 0.004 0.000 0.880 127 D CB 2.008 42.819 40.800 0.018 0.000 1.457 127 D HN 1.401 nan 8.370 nan 0.000 0.475 128 V N -3.346 116.586 119.914 0.029 0.000 3.167 128 V HA 0.776 4.896 4.120 0.000 0.000 0.310 128 V C -2.906 173.194 176.094 0.010 0.000 1.207 128 V CA -2.828 59.475 62.300 0.005 0.000 1.059 128 V CB 1.643 33.469 31.823 0.005 0.000 1.079 128 V HN 0.435 nan 8.190 nan 0.000 0.446 129 P HA 0.237 nan 4.420 nan 0.000 0.262 129 P C -0.015 177.281 177.300 -0.007 0.000 1.182 129 P CA 0.786 63.885 63.100 -0.003 0.000 0.761 129 P CB 0.238 31.940 31.700 0.003 0.000 0.795 130 A N 4.027 126.835 122.820 -0.019 0.000 2.587 130 A HA 0.336 4.656 4.320 0.000 0.000 0.235 130 A C 1.644 179.211 177.584 -0.029 0.000 1.044 130 A CA 0.953 52.969 52.037 -0.035 0.000 0.754 130 A CB -1.347 17.630 19.000 -0.037 0.000 0.968 130 A HN 0.907 nan 8.150 nan 0.000 0.509 131 G N 1.184 109.955 108.800 -0.049 0.000 2.176 131 G HA2 -0.119 3.841 3.960 0.000 0.000 0.253 131 G HA3 -0.119 3.841 3.960 0.000 0.000 0.253 131 G C 0.613 175.505 174.900 -0.013 0.000 0.979 131 G CA 1.221 46.304 45.100 -0.028 0.000 0.641 131 G HN 2.404 nan 8.290 nan 0.000 0.530 132 T N -2.206 112.324 114.554 -0.040 0.000 2.807 132 T HA 0.846 5.196 4.350 0.000 0.000 0.277 132 T C -0.336 174.302 174.700 -0.103 0.000 1.006 132 T CA -0.832 61.287 62.100 0.032 0.000 1.006 132 T CB 2.345 71.249 68.868 0.060 0.000 1.274 132 T HN 0.469 nan 8.240 nan 0.000 0.569 133 F N -0.076 119.920 119.950 0.077 0.000 2.631 133 F HA 0.658 5.185 4.527 0.000 0.000 0.328 133 F C -2.309 173.408 175.800 -0.139 0.000 1.067 133 F CA -2.488 55.475 58.000 -0.062 0.000 0.969 133 F CB 1.150 40.131 39.000 -0.033 0.000 1.332 133 F HN 0.400 nan 8.300 nan 0.000 0.490 134 P HA 0.122 nan 4.420 nan 0.000 0.266 134 P C -0.731 176.625 177.300 0.092 0.000 1.193 134 P CA 0.192 63.221 63.100 -0.118 0.000 0.770 134 P CB 0.322 31.783 31.700 -0.399 0.000 0.836 135 I N -1.651 118.976 120.570 0.095 0.000 3.067 135 I HA 0.413 4.583 4.170 0.000 0.000 0.312 135 I C 1.198 177.417 176.117 0.170 0.000 1.073 135 I CA -0.825 60.551 61.300 0.128 0.000 1.016 135 I CB 2.045 40.090 38.000 0.076 0.000 1.227 135 I HN 0.289 nan 8.210 nan 0.000 0.456 136 S N 0.472 116.250 115.700 0.130 0.000 2.420 136 S HA -0.194 4.276 4.470 0.000 0.000 0.237 136 S C 1.532 176.200 174.600 0.113 0.000 1.023 136 S CA 2.057 60.326 58.200 0.115 0.000 0.991 136 S CB -1.092 62.142 63.200 0.055 0.000 0.792 136 S HN 0.869 nan 8.310 nan 0.000 0.488 137 T N 1.998 116.603 114.554 0.086 0.000 2.951 137 T HA 0.042 4.392 4.350 0.000 0.000 0.268 137 T C 0.681 175.418 174.700 0.062 0.000 1.073 137 T CA 1.158 63.295 62.100 0.061 0.000 1.134 137 T CB -0.609 68.280 68.868 0.036 0.000 0.884 137 T HN 0.617 nan 8.240 nan 0.000 0.479 138 T N 2.220 116.819 114.554 0.075 0.000 2.903 138 T HA 0.326 4.676 4.350 0.000 0.000 0.314 138 T C 0.242 175.001 174.700 0.098 0.000 1.078 138 T CA -0.021 62.087 62.100 0.012 0.000 1.114 138 T CB 0.840 69.660 68.868 -0.080 0.000 0.987 138 T HN 0.292 nan 8.240 nan 0.000 0.548 139 T N 1.698 116.257 114.554 0.009 0.000 3.335 139 T HA 0.467 4.817 4.350 0.000 0.000 0.321 139 T C -1.082 173.671 174.700 0.087 0.000 0.960 139 T CA -0.819 61.369 62.100 0.146 0.000 1.034 139 T CB -0.100 68.850 68.868 0.136 0.000 1.040 139 T HN 0.291 nan 8.240 nan 0.000 0.454 140 F N 4.136 124.188 119.950 0.169 0.000 2.472 140 F HA 0.405 4.932 4.527 0.000 0.000 0.364 140 F C 1.069 177.078 175.800 0.349 0.000 1.090 140 F CA -0.310 57.833 58.000 0.237 0.000 1.188 140 F CB 0.554 39.733 39.000 0.297 0.000 1.105 140 F HN 0.590 nan 8.300 nan 0.000 0.536 141 N N 1.769 120.679 118.700 0.349 0.000 2.443 141 N HA 0.627 5.367 4.740 0.000 0.000 0.295 141 N C -0.731 174.805 175.510 0.044 0.000 1.076 141 N CA -0.827 52.346 53.050 0.206 0.000 0.919 141 N CB 1.286 39.804 38.487 0.052 0.000 1.176 141 N HN 0.637 nan 8.380 nan 0.000 0.487 142 A N 1.423 124.055 122.820 -0.314 0.000 2.354 142 A HA 0.447 4.767 4.320 0.000 0.000 0.269 142 A C -0.340 176.790 177.584 -0.757 0.000 1.109 142 A CA -0.422 51.004 52.037 -1.018 0.000 0.800 142 A CB 0.408 18.457 19.000 -1.585 0.000 1.045 142 A HN 0.473 nan 8.150 nan 0.000 0.489 143 V N 4.185 123.537 119.914 -0.938 0.000 2.378 143 V HA 0.214 4.334 4.120 0.000 0.000 0.288 143 V C -0.330 175.331 176.094 -0.723 0.000 1.016 143 V CA -0.976 60.827 62.300 -0.828 0.000 0.840 143 V CB 1.228 32.324 31.823 -1.212 0.000 0.994 143 V HN 0.916 nan 8.190 nan 0.000 0.431 144 N N 2.772 121.181 118.700 -0.485 0.000 2.467 144 N HA 0.437 5.177 4.740 0.000 0.000 0.262 144 N C -0.554 174.853 175.510 -0.172 0.000 1.234 144 N CA -0.253 52.628 53.050 -0.282 0.000 0.952 144 N CB 0.519 38.899 38.487 -0.180 0.000 1.158 144 N HN 0.420 nan 8.380 nan 0.000 0.463 145 F N 1.116 121.062 119.950 -0.007 0.000 2.375 145 F HA 0.339 4.867 4.527 0.000 0.000 0.333 145 F C -1.399 174.433 175.800 0.053 0.000 1.104 145 F CA -1.773 56.243 58.000 0.027 0.000 1.149 145 F CB 0.302 39.348 39.000 0.077 0.000 1.190 145 F HN 0.334 nan 8.300 nan 0.000 0.533 146 P HA 0.170 nan 4.420 nan 0.000 0.268 146 P C 0.222 177.608 177.300 0.143 0.000 1.208 146 P CA 0.551 63.737 63.100 0.144 0.000 0.777 146 P CB 0.400 32.159 31.700 0.098 0.000 0.875 147 G N 0.737 109.600 108.800 0.105 0.000 2.160 147 G HA2 -0.326 3.634 3.960 0.000 0.000 0.244 147 G HA3 -0.326 3.634 3.960 0.000 0.000 0.244 147 G C 0.425 175.363 174.900 0.064 0.000 1.022 147 G CA 0.124 45.255 45.100 0.052 0.000 0.741 147 G HN 0.493 nan 8.290 nan 0.000 0.508 148 F N 1.282 121.266 119.950 0.055 0.000 2.039 148 F HA -0.019 4.508 4.527 0.000 0.000 0.294 148 F C 2.242 178.103 175.800 0.101 0.000 1.130 148 F CA 2.434 60.518 58.000 0.139 0.000 1.189 148 F CB -0.329 38.764 39.000 0.155 0.000 0.983 148 F HN 0.242 nan 8.300 nan 0.000 0.471 149 N N -0.086 118.809 118.700 0.326 0.000 2.223 149 N HA -0.183 4.557 4.740 0.000 0.000 0.185 149 N C 1.995 177.493 175.510 -0.018 0.000 1.016 149 N CA 1.437 54.599 53.050 0.186 0.000 0.863 149 N CB -0.393 38.206 38.487 0.187 0.000 0.983 149 N HN 0.403 nan 8.380 nan 0.000 0.429 150 S N 0.154 115.827 115.700 -0.045 0.000 2.400 150 S HA -0.180 4.290 4.470 0.000 0.000 0.232 150 S C 1.881 176.348 174.600 -0.223 0.000 1.025 150 S CA 1.024 59.164 58.200 -0.099 0.000 0.993 150 S CB -0.167 62.987 63.200 -0.076 0.000 0.808 150 S HN 0.348 nan 8.310 nan 0.000 0.478 151 M N -0.286 119.078 119.600 -0.392 0.000 2.557 151 M HA 0.408 4.888 4.480 0.000 0.000 0.262 151 M C 0.534 176.291 176.300 -0.906 0.000 1.168 151 M CA 1.196 56.035 55.300 -0.769 0.000 1.194 151 M CB 0.216 32.192 32.600 -1.039 0.000 1.311 151 M HN 0.261 nan 8.290 nan 0.000 0.489 152 F N 0.836 120.505 119.950 -0.469 0.000 2.653 152 F HA 0.574 5.101 4.527 0.000 0.000 0.304 152 F C 1.186 176.871 175.800 -0.191 0.000 1.092 152 F CA 0.180 57.921 58.000 -0.431 0.000 1.279 152 F CB -0.312 38.213 39.000 -0.791 0.000 1.044 152 F HN 0.359 nan 8.300 nan 0.000 0.564 153 G N 2.010 110.813 108.800 0.006 0.000 2.698 153 G HA2 -0.269 3.691 3.960 0.000 0.000 0.225 153 G HA3 -0.269 3.691 3.960 0.000 0.000 0.225 153 G C 0.028 175.026 174.900 0.164 0.000 1.345 153 G CA -0.219 44.928 45.100 0.078 0.000 0.871 153 G HN 0.596 nan 8.290 nan 0.000 0.540 154 N N -0.483 118.297 118.700 0.134 0.000 2.433 154 N HA 0.578 5.318 4.740 0.000 0.000 0.270 154 N C -0.072 175.508 175.510 0.116 0.000 1.354 154 N CA 0.187 53.320 53.050 0.138 0.000 0.889 154 N CB 1.248 39.792 38.487 0.096 0.000 1.285 154 N HN 1.629 nan 8.380 nan 0.000 0.503 155 A N -0.333 122.564 122.820 0.128 0.000 2.577 155 A HA 0.699 5.019 4.320 0.000 0.000 0.297 155 A C 0.536 178.193 177.584 0.121 0.000 1.060 155 A CA -0.410 51.690 52.037 0.106 0.000 0.697 155 A CB 0.991 20.038 19.000 0.079 0.000 1.281 155 A HN 0.153 nan 8.150 nan 0.000 0.402 156 A N 0.853 123.740 122.820 0.112 0.000 2.084 156 A HA 0.223 4.543 4.320 0.000 0.000 0.221 156 A C 1.582 179.231 177.584 0.109 0.000 1.161 156 A CA 2.521 54.628 52.037 0.117 0.000 0.653 156 A CB -0.267 18.795 19.000 0.103 0.000 0.802 156 A HN 2.153 nan 8.150 nan 0.000 0.457 157 A N -1.558 121.318 122.820 0.094 0.000 2.574 157 A HA 0.519 4.839 4.320 0.000 0.000 0.283 157 A C 1.256 178.891 177.584 0.084 0.000 1.270 157 A CA 0.535 52.625 52.037 0.087 0.000 0.945 157 A CB 0.033 19.076 19.000 0.072 0.000 1.127 157 A HN 0.210 nan 8.150 nan 0.000 0.522 158 S N -0.149 115.607 115.700 0.095 0.000 2.539 158 S HA 0.069 4.540 4.470 0.000 0.000 0.221 158 S C 1.664 176.326 174.600 0.104 0.000 0.987 158 S CA -0.396 57.856 58.200 0.086 0.000 0.929 158 S CB -0.095 63.154 63.200 0.082 0.000 0.832 158 S HN 0.587 nan 8.310 nan 0.000 0.492 159 R N 1.720 122.298 120.500 0.130 0.000 2.241 159 R HA 0.007 4.348 4.340 0.000 0.000 0.224 159 R C 1.100 177.516 176.300 0.193 0.000 1.101 159 R CA 1.063 57.267 56.100 0.172 0.000 0.995 159 R CB -0.645 29.741 30.300 0.143 0.000 0.870 159 R HN 0.452 nan 8.270 nan 0.000 0.463 160 S N -0.390 115.393 115.700 0.139 0.000 2.711 160 S HA 0.180 4.650 4.470 0.000 0.000 0.247 160 S C 0.159 174.807 174.600 0.080 0.000 1.079 160 S CA -0.677 57.603 58.200 0.134 0.000 1.050 160 S CB 0.703 63.988 63.200 0.141 0.000 0.885 160 S HN -0.101 nan 8.310 nan 0.000 0.498 161 D N 2.645 123.078 120.400 0.054 0.000 2.178 161 D HA -0.049 4.591 4.640 0.000 0.000 0.202 161 D C 1.949 178.250 176.300 0.001 0.000 0.974 161 D CA 1.366 55.380 54.000 0.023 0.000 0.841 161 D CB 0.136 40.943 40.800 0.013 0.000 0.953 161 D HN 0.656 nan 8.370 nan 0.000 0.478 162 Q N -1.023 118.765 119.800 -0.021 0.000 2.369 162 Q HA 0.236 4.576 4.340 0.000 0.000 0.254 162 Q C -0.260 175.724 176.000 -0.027 0.000 0.858 162 Q CA 0.104 55.880 55.803 -0.045 0.000 0.961 162 Q CB 2.307 30.969 28.738 -0.126 0.000 1.119 162 Q HN -0.030 nan 8.270 nan 0.000 0.538 163 V N 1.268 121.177 119.914 -0.007 0.000 2.638 163 V HA 0.114 4.234 4.120 0.000 0.000 0.306 163 V C 0.484 176.678 176.094 0.166 0.000 1.052 163 V CA 0.009 62.350 62.300 0.070 0.000 0.885 163 V CB 2.019 33.805 31.823 -0.061 0.000 0.999 163 V HN 0.288 nan 8.190 nan 0.000 0.424 164 S N 3.601 119.401 115.700 0.167 0.000 2.456 164 S HA 0.201 4.671 4.470 0.000 0.000 0.224 164 S C 0.567 175.287 174.600 0.199 0.000 1.035 164 S CA 0.659 58.948 58.200 0.149 0.000 0.940 164 S CB 0.225 63.472 63.200 0.079 0.000 0.799 164 S HN 1.055 nan 8.310 nan 0.000 0.508 165 S N -0.088 115.761 115.700 0.248 0.000 2.615 165 S HA 0.756 5.226 4.470 0.000 0.000 0.269 165 S C -1.025 173.825 174.600 0.417 0.000 1.161 165 S CA -0.944 57.416 58.200 0.268 0.000 0.817 165 S CB 1.206 64.443 63.200 0.062 0.000 1.131 165 S HN 0.848 nan 8.310 nan 0.000 0.467 166 F N -1.500 118.573 119.950 0.204 0.000 2.754 166 F HA 0.912 5.439 4.527 0.000 0.000 0.320 166 F C -1.056 174.703 175.800 -0.068 0.000 1.156 166 F CA -1.062 56.903 58.000 -0.058 0.000 0.950 166 F CB 1.493 40.209 39.000 -0.474 0.000 1.388 166 F HN 0.975 nan 8.300 nan 0.000 0.485 167 R N 1.523 121.913 120.500 -0.182 0.000 2.560 167 R HA 0.315 4.655 4.340 0.000 0.000 0.267 167 R C -2.540 173.724 176.300 -0.060 0.000 1.150 167 R CA -0.606 55.341 56.100 -0.255 0.000 0.997 167 R CB 0.671 30.564 30.300 -0.679 0.000 1.250 167 R HN 0.855 nan 8.270 nan 0.000 0.433 168 Y N 1.785 122.130 120.300 0.076 0.000 2.411 168 Y HA 0.338 4.889 4.550 0.000 0.000 0.333 168 Y C 1.295 177.269 175.900 0.123 0.000 1.186 168 Y CA 1.171 59.329 58.100 0.097 0.000 1.381 168 Y CB 1.775 40.308 38.460 0.122 0.000 1.273 168 Y HN 0.862 nan 8.280 nan 0.000 0.546 169 A N 1.568 124.525 122.820 0.229 0.000 2.070 169 A HA 0.299 4.619 4.320 0.000 0.000 0.202 169 A C 0.483 178.161 177.584 0.157 0.000 1.277 169 A CA 0.773 52.911 52.037 0.168 0.000 0.872 169 A CB 0.116 19.159 19.000 0.072 0.000 0.933 169 A HN 0.543 nan 8.150 nan 0.000 0.475 170 S N -1.056 114.746 115.700 0.170 0.000 2.550 170 S HA 0.676 5.146 4.470 0.000 0.000 0.270 170 S C -1.109 173.611 174.600 0.201 0.000 1.145 170 S CA -0.376 57.883 58.200 0.098 0.000 0.852 170 S CB 1.382 64.575 63.200 -0.011 0.000 1.119 170 S HN 0.591 nan 8.310 nan 0.000 0.465 171 M N 3.387 123.066 119.600 0.132 0.000 2.356 171 M HA 0.394 4.875 4.480 0.000 0.000 0.215 171 M C -2.387 173.971 176.300 0.097 0.000 0.978 171 M CA -0.130 55.266 55.300 0.159 0.000 0.972 171 M CB 0.796 33.433 32.600 0.061 0.000 2.529 171 M HN 0.901 nan 8.290 nan 0.000 0.447 172 N N 2.259 121.071 118.700 0.188 0.000 2.321 172 N HA 0.826 5.566 4.740 0.000 0.000 0.290 172 N C -1.294 174.344 175.510 0.213 0.000 1.212 172 N CA -0.731 52.374 53.050 0.092 0.000 0.767 172 N CB 2.442 40.995 38.487 0.110 0.000 1.494 172 N HN 0.336 nan 8.380 nan 0.000 0.479 173 V N -2.632 117.274 119.914 -0.012 0.000 2.962 173 V HA 1.032 5.152 4.120 0.000 0.000 0.313 173 V C -0.023 176.107 176.094 0.060 0.000 1.099 173 V CA -0.977 61.344 62.300 0.034 0.000 0.971 173 V CB 1.598 33.375 31.823 -0.076 0.000 1.028 173 V HN 0.787 nan 8.190 nan 0.000 0.430 174 G N 2.215 111.104 108.800 0.148 0.000 2.711 174 G HA2 0.686 4.646 3.960 0.000 0.000 0.288 174 G HA3 0.686 4.646 3.960 0.000 0.000 0.288 174 G C -1.482 173.225 174.900 -0.322 0.000 1.451 174 G CA -0.529 44.602 45.100 0.051 0.000 1.186 174 G HN 0.769 nan 8.290 nan 0.000 0.560 175 I N 2.083 122.361 120.570 -0.487 0.000 2.355 175 I HA 0.295 4.465 4.170 0.000 0.000 0.288 175 I C -0.999 174.785 176.117 -0.554 0.000 0.999 175 I CA -0.849 60.244 61.300 -0.345 0.000 1.163 175 I CB 1.397 39.322 38.000 -0.125 0.000 1.316 175 I HN 0.429 nan 8.210 nan 0.000 0.454 176 Y N 7.278 127.587 120.300 0.016 0.000 2.717 176 Y HA 0.368 4.918 4.550 0.000 0.000 0.329 176 Y C -2.230 173.638 175.900 -0.053 0.000 1.017 176 Y CA -3.237 54.846 58.100 -0.027 0.000 1.275 176 Y CB 0.133 38.599 38.460 0.011 0.000 1.109 176 Y HN 0.382 nan 8.280 nan 0.000 0.511 177 P HA -0.028 nan 4.420 nan 0.000 0.264 177 P C 0.658 177.966 177.300 0.013 0.000 1.183 177 P CA 0.389 63.399 63.100 -0.150 0.000 0.763 177 P CB 0.695 32.020 31.700 -0.624 0.000 0.807 178 T N -2.207 112.415 114.554 0.114 0.000 3.252 178 T HA 0.252 4.603 4.350 0.000 0.000 0.286 178 T C 0.323 175.097 174.700 0.123 0.000 1.013 178 T CA -0.373 61.785 62.100 0.098 0.000 0.914 178 T CB -0.450 68.473 68.868 0.092 0.000 1.131 178 T HN 0.222 nan 8.240 nan 0.000 0.529 179 S N 2.958 118.761 115.700 0.171 0.000 2.669 179 S HA 0.532 5.002 4.470 0.000 0.000 0.270 179 S C 0.198 174.892 174.600 0.157 0.000 1.225 179 S CA -0.995 57.332 58.200 0.212 0.000 0.991 179 S CB 0.532 63.952 63.200 0.367 0.000 0.987 179 S HN 0.771 nan 8.310 nan 0.000 0.552 180 N N -0.347 118.461 118.700 0.180 0.000 2.493 180 N HA 0.213 4.953 4.740 0.000 0.000 0.275 180 N C 0.083 175.750 175.510 0.262 0.000 1.186 180 N CA -0.704 52.440 53.050 0.157 0.000 0.978 180 N CB 0.080 38.637 38.487 0.116 0.000 1.184 180 N HN 0.543 nan 8.380 nan 0.000 0.487 181 L N -0.334 121.027 121.223 0.230 0.000 2.675 181 L HA 0.076 4.416 4.340 0.000 0.000 0.238 181 L C 1.032 178.105 176.870 0.338 0.000 1.155 181 L CA 0.460 55.517 54.840 0.362 0.000 0.881 181 L CB -0.429 41.752 42.059 0.202 0.000 1.008 181 L HN 0.634 nan 8.230 nan 0.000 0.443 182 M N -1.396 118.333 119.600 0.215 0.000 2.449 182 M HA 0.065 4.545 4.480 0.000 0.000 0.262 182 M C 1.533 177.844 176.300 0.018 0.000 1.152 182 M CA 0.977 56.328 55.300 0.085 0.000 1.104 182 M CB 0.526 33.165 32.600 0.065 0.000 1.416 182 M HN 0.049 nan 8.290 nan 0.000 0.519 183 Q N -0.627 119.217 119.800 0.073 0.000 2.164 183 Q HA 0.257 4.597 4.340 0.000 0.000 0.226 183 Q C 0.017 176.033 176.000 0.027 0.000 0.813 183 Q CA -0.086 55.730 55.803 0.022 0.000 0.978 183 Q CB 0.515 29.291 28.738 0.063 0.000 1.149 183 Q HN 0.466 nan 8.270 nan 0.000 0.489 184 F N 0.684 120.682 119.950 0.081 0.000 2.375 184 F HA 0.705 5.232 4.527 0.000 0.000 0.313 184 F C -0.172 175.669 175.800 0.068 0.000 1.176 184 F CA -0.968 57.099 58.000 0.112 0.000 1.142 184 F CB 0.700 39.857 39.000 0.261 0.000 1.275 184 F HN -0.103 nan 8.300 nan 0.000 0.544 185 A N 0.811 123.626 122.820 -0.008 0.000 2.586 185 A HA 0.674 4.994 4.320 0.000 0.000 0.296 185 A C -0.401 177.216 177.584 0.054 0.000 1.040 185 A CA -0.142 51.817 52.037 -0.129 0.000 0.701 185 A CB 0.454 19.336 19.000 -0.198 0.000 1.277 185 A HN 2.609 nan 8.150 nan 0.000 0.413 186 G N -0.345 108.503 108.800 0.079 0.000 2.384 186 G HA2 0.614 4.574 3.960 0.000 0.000 0.668 186 G HA3 0.614 4.574 3.960 0.000 0.000 0.668 186 G C -0.295 174.687 174.900 0.137 0.000 1.280 186 G CA 0.330 45.453 45.100 0.038 0.000 0.992 186 G HN 2.605 nan 8.290 nan 0.000 0.512 187 S N -1.396 114.338 115.700 0.058 0.000 2.632 187 S HA 0.860 5.330 4.470 0.000 0.000 0.289 187 S C -0.654 173.974 174.600 0.048 0.000 1.115 187 S CA -0.914 57.329 58.200 0.073 0.000 0.889 187 S CB 2.280 65.490 63.200 0.017 0.000 1.116 187 S HN 1.069 nan 8.310 nan 0.000 0.486 188 I N 1.490 122.107 120.570 0.077 0.000 2.465 188 I HA 0.474 4.644 4.170 0.000 0.000 0.291 188 I C -0.878 175.322 176.117 0.138 0.000 1.014 188 I CA -0.460 60.889 61.300 0.081 0.000 1.093 188 I CB 2.356 40.430 38.000 0.123 0.000 1.267 188 I HN 0.745 nan 8.210 nan 0.000 0.431 189 T N 5.035 119.674 114.554 0.143 0.000 2.881 189 T HA 0.527 4.877 4.350 0.000 0.000 0.291 189 T C -0.461 174.434 174.700 0.325 0.000 0.990 189 T CA -0.568 61.696 62.100 0.274 0.000 0.976 189 T CB 1.976 71.022 68.868 0.297 0.000 0.970 189 T HN 0.150 nan 8.240 nan 0.000 0.438 190 V N 3.703 123.858 119.914 0.403 0.000 2.628 190 V HA 0.888 5.008 4.120 0.000 0.000 0.306 190 V C -0.825 175.548 176.094 0.466 0.000 1.045 190 V CA -0.899 61.568 62.300 0.278 0.000 0.905 190 V CB 1.397 33.296 31.823 0.127 0.000 0.997 190 V HN 1.051 nan 8.190 nan 0.000 0.436 191 W N 3.234 124.598 121.300 0.107 0.000 3.146 191 W HA 0.811 5.471 4.660 0.000 0.000 0.319 191 W C -1.795 174.774 176.519 0.083 0.000 1.258 191 W CA -1.195 56.210 57.345 0.099 0.000 1.189 191 W CB 1.317 30.845 29.460 0.114 0.000 1.412 191 W HN 0.402 nan 8.180 nan 0.000 0.567 192 K N 2.037 122.571 120.400 0.225 0.000 2.378 192 K HA 0.743 5.063 4.320 0.000 0.000 0.252 192 K C -1.327 175.359 176.600 0.142 0.000 0.931 192 K CA -0.610 55.724 56.287 0.079 0.000 0.794 192 K CB 2.110 34.642 32.500 0.053 0.000 1.181 192 K HN 0.552 nan 8.250 nan 0.000 0.425 193 C N 2.548 121.897 119.300 0.081 0.000 2.435 193 C HA 0.521 4.981 4.460 0.000 0.000 0.333 193 C C -2.197 172.840 174.990 0.079 0.000 1.202 193 C CA -1.610 57.473 59.018 0.107 0.000 1.830 193 C CB 1.278 29.083 27.740 0.109 0.000 2.326 193 C HN 0.669 nan 8.230 nan 0.000 0.507 194 P HA 0.169 nan 4.420 nan 0.000 0.214 194 P C -0.527 176.808 177.300 0.059 0.000 1.849 194 P CA 0.143 63.281 63.100 0.064 0.000 1.022 194 P CB 0.037 31.765 31.700 0.046 0.000 1.912 195 V N 3.844 123.813 119.914 0.091 0.000 2.446 195 V HA 0.082 4.202 4.120 0.000 0.000 0.276 195 V C 0.931 177.060 176.094 0.058 0.000 1.030 195 V CA 0.397 62.727 62.300 0.050 0.000 1.033 195 V CB -0.006 31.881 31.823 0.107 0.000 0.993 195 V HN 0.292 nan 8.190 nan 0.000 0.477 196 K N 4.490 124.825 120.400 -0.108 0.000 2.295 196 K HA 0.626 4.946 4.320 0.000 0.000 0.239 196 K C -0.955 175.406 176.600 -0.399 0.000 0.991 196 K CA -1.134 55.066 56.287 -0.145 0.000 0.845 196 K CB 2.624 35.091 32.500 -0.055 0.000 1.197 196 K HN 0.407 nan 8.250 nan 0.000 0.441 197 L N 1.082 122.068 121.223 -0.394 0.000 2.283 197 L HA 0.294 4.634 4.340 0.000 0.000 0.281 197 L C -0.208 176.578 176.870 -0.140 0.000 1.033 197 L CA 0.319 54.923 54.840 -0.392 0.000 0.848 197 L CB 1.037 42.853 42.059 -0.404 0.000 1.226 197 L HN 0.584 nan 8.230 nan 0.000 0.429 198 S N 2.769 118.397 115.700 -0.119 0.000 2.667 198 S HA 0.664 5.134 4.470 0.000 0.000 0.292 198 S C -0.668 173.938 174.600 0.010 0.000 1.108 198 S CA -0.655 57.521 58.200 -0.040 0.000 0.992 198 S CB 0.984 64.148 63.200 -0.060 0.000 1.269 198 S HN 0.814 nan 8.310 nan 0.000 0.528 199 N N -0.827 117.874 118.700 0.002 0.000 2.380 199 N HA 0.629 5.369 4.740 0.000 0.000 0.290 199 N C -1.705 173.810 175.510 0.008 0.000 1.236 199 N CA -0.767 52.286 53.050 0.006 0.000 0.780 199 N CB 1.609 40.088 38.487 -0.013 0.000 1.438 199 N HN 0.293 nan 8.380 nan 0.000 0.491 200 V N 0.425 120.365 119.914 0.043 0.000 2.482 200 V HA 0.386 4.506 4.120 0.000 0.000 0.295 200 V C -1.293 174.908 176.094 0.179 0.000 1.026 200 V CA -0.491 61.871 62.300 0.103 0.000 0.856 200 V CB 1.277 33.165 31.823 0.108 0.000 1.001 200 V HN 0.833 nan 8.190 nan 0.000 0.424 201 Q N 7.170 127.045 119.800 0.126 0.000 2.314 201 Q HA 0.702 5.042 4.340 0.000 0.000 0.259 201 Q C -1.484 174.610 176.000 0.158 0.000 0.951 201 Q CA -0.566 55.271 55.803 0.057 0.000 0.909 201 Q CB 1.543 30.280 28.738 -0.003 0.000 1.236 201 Q HN 0.773 nan 8.270 nan 0.000 0.444 202 F N 1.527 121.459 119.950 -0.031 0.000 2.588 202 F HA 0.691 5.218 4.527 0.000 0.000 0.314 202 F C -2.976 172.811 175.800 -0.021 0.000 1.134 202 F CA -2.947 55.038 58.000 -0.025 0.000 0.961 202 F CB 0.935 39.920 39.000 -0.026 0.000 1.239 202 F HN 0.360 nan 8.300 nan 0.000 0.448 203 P HA 0.245 nan 4.420 nan 0.000 0.268 203 P C -0.555 176.789 177.300 0.074 0.000 1.205 203 P CA -0.194 62.905 63.100 -0.002 0.000 0.771 203 P CB 1.665 33.383 31.700 0.030 0.000 0.858 204 V N 0.661 120.572 119.914 -0.004 0.000 3.019 204 V HA 0.818 4.938 4.120 0.000 0.000 0.317 204 V C -0.098 176.012 176.094 0.026 0.000 1.094 204 V CA -0.994 61.336 62.300 0.050 0.000 1.000 204 V CB 1.857 33.685 31.823 0.009 0.000 1.060 204 V HN 0.514 nan 8.190 nan 0.000 0.443 205 A N 2.339 125.182 122.820 0.038 0.000 3.282 205 A HA 0.538 4.858 4.320 0.000 0.000 0.287 205 A C 0.527 178.120 177.584 0.015 0.000 1.366 205 A CA -0.065 51.986 52.037 0.024 0.000 1.069 205 A CB -0.963 18.054 19.000 0.028 0.000 1.109 205 A HN 0.931 nan 8.150 nan 0.000 0.638 206 T N -0.123 114.434 114.554 0.005 0.000 2.817 206 T HA 0.221 4.571 4.350 0.000 0.000 0.293 206 T C 1.690 176.388 174.700 -0.003 0.000 0.964 206 T CA 0.555 62.655 62.100 -0.000 0.000 1.085 206 T CB 0.881 69.743 68.868 -0.010 0.000 0.921 206 T HN 0.485 nan 8.240 nan 0.000 0.502 207 T N 5.802 120.356 114.554 -0.000 0.000 2.597 207 T HA -0.087 4.263 4.350 0.000 0.000 0.267 207 T C -0.735 173.962 174.700 -0.005 0.000 1.053 207 T CA 1.586 63.685 62.100 -0.001 0.000 1.165 207 T CB -0.731 68.137 68.868 0.000 0.000 0.863 207 T HN 0.575 nan 8.240 nan 0.000 0.427 208 P HA 0.161 nan 4.420 nan 0.000 0.221 208 P C 0.201 177.493 177.300 -0.013 0.000 1.145 208 P CA 1.136 64.230 63.100 -0.010 0.000 0.795 208 P CB -0.471 31.222 31.700 -0.012 0.000 0.775 209 A N -0.775 122.037 122.820 -0.013 0.000 2.429 209 A HA 0.114 4.434 4.320 0.000 0.000 0.684 209 A C 0.419 177.987 177.584 -0.028 0.000 0.143 209 A CA 0.524 52.551 52.037 -0.016 0.000 0.046 209 A CB -2.066 16.927 19.000 -0.011 0.000 3.961 209 A HN 0.441 nan 8.150 nan 0.000 0.546 210 T N -0.111 114.420 114.554 -0.039 0.000 2.831 210 T HA 0.899 5.249 4.350 0.000 0.000 0.287 210 T C -0.055 174.589 174.700 -0.094 0.000 1.070 210 T CA -0.128 61.933 62.100 -0.065 0.000 1.010 210 T CB 2.053 70.874 68.868 -0.079 0.000 1.264 210 T HN 1.725 nan 8.240 nan 0.000 0.532 211 S N -0.006 115.616 115.700 -0.130 0.000 2.519 211 S HA 0.760 5.230 4.470 0.000 0.000 0.309 211 S C -0.333 174.092 174.600 -0.292 0.000 1.100 211 S CA -0.665 57.422 58.200 -0.188 0.000 1.059 211 S CB 0.907 64.032 63.200 -0.125 0.000 1.008 211 S HN 1.069 nan 8.310 nan 0.000 0.478 212 A N 2.914 125.406 122.820 -0.545 0.000 2.294 212 A HA 0.912 5.232 4.320 0.000 0.000 0.330 212 A C -1.023 176.230 177.584 -0.552 0.000 1.133 212 A CA -0.613 50.996 52.037 -0.713 0.000 0.836 212 A CB 0.791 18.916 19.000 -1.459 0.000 1.190 212 A HN 0.782 nan 8.150 nan 0.000 0.492 213 L N 1.946 122.966 121.223 -0.338 0.000 2.528 213 L HA 0.658 4.998 4.340 0.000 0.000 0.267 213 L C -0.903 175.900 176.870 -0.113 0.000 0.961 213 L CA -0.375 54.369 54.840 -0.159 0.000 0.866 213 L CB 1.939 43.921 42.059 -0.128 0.000 1.248 213 L HN 0.990 nan 8.230 nan 0.000 0.404 214 V N 0.001 119.906 119.914 -0.015 0.000 3.130 214 V HA 0.615 4.735 4.120 0.000 0.000 0.310 214 V C -0.440 175.628 176.094 -0.043 0.000 1.158 214 V CA -0.864 61.420 62.300 -0.028 0.000 1.029 214 V CB 1.756 33.660 31.823 0.135 0.000 1.057 214 V HN 0.794 nan 8.190 nan 0.000 0.436 215 H N 0.494 119.578 119.070 0.024 0.000 2.732 215 H HA 0.618 5.174 4.556 0.000 0.000 0.351 215 H C 0.056 175.348 175.328 -0.061 0.000 1.090 215 H CA 1.222 57.256 56.048 -0.024 0.000 1.431 215 H CB 1.171 30.916 29.762 -0.028 0.000 1.447 215 H HN 0.963 nan 8.280 nan 0.000 0.582 216 T N 3.291 117.863 114.554 0.030 0.000 3.105 216 T HA 0.207 4.557 4.350 0.000 0.000 0.321 216 T C -1.338 173.237 174.700 -0.208 0.000 1.135 216 T CA -0.840 61.205 62.100 -0.093 0.000 1.053 216 T CB 0.561 69.386 68.868 -0.071 0.000 1.133 216 T HN 0.179 nan 8.240 nan 0.000 0.463 217 L N 5.602 126.637 121.223 -0.314 0.000 2.313 217 L HA 0.474 4.814 4.340 0.000 0.000 0.282 217 L C 0.224 176.896 176.870 -0.330 0.000 1.092 217 L CA -0.099 54.468 54.840 -0.456 0.000 0.831 217 L CB 0.714 42.425 42.059 -0.579 0.000 1.159 217 L HN 0.554 nan 8.230 nan 0.000 0.442 218 V N 1.047 120.788 119.914 -0.288 0.000 2.472 218 V HA 0.937 5.057 4.120 0.000 0.000 0.290 218 V C 0.790 176.780 176.094 -0.173 0.000 1.037 218 V CA 0.050 62.234 62.300 -0.193 0.000 0.908 218 V CB 0.963 32.705 31.823 -0.135 0.000 0.985 218 V HN 0.953 nan 8.190 nan 0.000 0.454 219 G N 2.910 111.629 108.800 -0.134 0.000 2.179 219 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 219 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 219 G C 0.207 175.061 174.900 -0.076 0.000 0.990 219 G CA 0.148 45.199 45.100 -0.081 0.000 0.646 219 G HN 0.918 nan 8.290 nan 0.000 0.517 220 L N 1.169 122.298 121.223 -0.157 0.000 2.465 220 L HA 0.245 4.585 4.340 0.000 0.000 0.224 220 L C 1.863 178.679 176.870 -0.089 0.000 1.145 220 L CA 2.063 56.787 54.840 -0.192 0.000 0.834 220 L CB -0.306 41.470 42.059 -0.472 0.000 0.944 220 L HN 0.297 nan 8.230 nan 0.000 0.451 221 D N -1.555 118.806 120.400 -0.065 0.000 2.378 221 D HA -0.045 4.595 4.640 0.000 0.000 0.227 221 D C 2.108 178.447 176.300 0.065 0.000 1.012 221 D CA 0.856 54.853 54.000 -0.005 0.000 0.905 221 D CB -0.039 40.738 40.800 -0.039 0.000 0.895 221 D HN 0.345 nan 8.370 nan 0.000 0.532 222 G N 0.230 109.093 108.800 0.105 0.000 2.448 222 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 222 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 222 G C 1.595 176.754 174.900 0.432 0.000 1.135 222 G CA 0.220 45.449 45.100 0.215 0.000 0.784 222 G HN 0.247 nan 8.290 nan 0.000 0.543 223 V N 1.128 121.252 119.914 0.351 0.000 2.809 223 V HA -0.008 4.112 4.120 0.000 0.000 0.256 223 V C 2.558 178.934 176.094 0.471 0.000 1.080 223 V CA 0.747 63.315 62.300 0.445 0.000 1.102 223 V CB -0.347 31.664 31.823 0.313 0.000 0.705 223 V HN 0.356 nan 8.190 nan 0.000 0.475 224 L N 0.111 121.447 121.223 0.188 0.000 2.551 224 L HA 0.249 4.589 4.340 0.000 0.000 0.228 224 L C 0.832 177.190 176.870 -0.854 0.000 1.153 224 L CA 0.652 55.377 54.840 -0.191 0.000 0.851 224 L CB -0.491 41.519 42.059 -0.082 0.000 0.959 224 L HN 0.418 nan 8.230 nan 0.000 0.451 225 A N -0.926 121.588 122.820 -0.511 0.000 2.589 225 A HA 0.549 4.869 4.320 0.000 0.000 0.296 225 A C -0.759 176.415 177.584 -0.684 0.000 1.062 225 A CA -0.537 51.079 52.037 -0.702 0.000 0.686 225 A CB 1.226 19.971 19.000 -0.425 0.000 1.282 225 A HN -0.207 nan 8.150 nan 0.000 0.404 226 V N 1.962 121.456 119.914 -0.700 0.000 2.485 226 V HA 0.388 4.508 4.120 0.000 0.000 0.287 226 V C 1.377 176.821 176.094 -1.083 0.000 1.022 226 V CA 0.621 62.086 62.300 -1.392 0.000 1.067 226 V CB 0.382 31.862 31.823 -0.571 0.000 0.967 226 V HN 1.155 nan 8.190 nan 0.000 0.479 227 G N 5.969 113.891 108.800 -1.464 0.000 2.491 227 G HA2 0.305 4.265 3.960 0.000 0.000 0.242 227 G HA3 0.305 4.265 3.960 0.000 0.000 0.242 227 G C -1.346 173.406 174.900 -0.247 0.000 1.266 227 G CA -0.801 43.985 45.100 -0.524 0.000 0.844 227 G HN 0.625 nan 8.290 nan 0.000 0.571 228 P HA -0.094 nan 4.420 nan 0.000 0.215 228 P C 0.312 177.603 177.300 -0.014 0.000 1.157 228 P CA 0.979 64.038 63.100 -0.068 0.000 0.874 228 P CB 0.179 31.851 31.700 -0.047 0.000 0.790 229 D N 0.815 121.231 120.400 0.027 0.000 2.402 229 D HA 0.129 4.769 4.640 0.000 0.000 0.235 229 D C 0.299 176.681 176.300 0.136 0.000 1.226 229 D CA 0.210 54.254 54.000 0.073 0.000 0.918 229 D CB -0.350 40.497 40.800 0.079 0.000 1.043 229 D HN 0.389 nan 8.370 nan 0.000 0.506 230 N N 0.061 118.841 118.700 0.135 0.000 2.902 230 N HA 0.570 5.311 4.740 0.000 0.000 0.268 230 N C -1.668 173.992 175.510 0.249 0.000 1.450 230 N CA -0.981 52.207 53.050 0.231 0.000 0.819 230 N CB 1.327 39.924 38.487 0.184 0.000 1.540 230 N HN 0.107 nan 8.380 nan 0.000 0.545 231 F N -0.179 119.846 119.950 0.126 0.000 2.529 231 F HA 0.773 5.300 4.527 0.000 0.000 0.320 231 F C -1.096 174.756 175.800 0.087 0.000 1.118 231 F CA -0.386 57.664 58.000 0.084 0.000 0.915 231 F CB 2.071 41.112 39.000 0.067 0.000 1.161 231 F HN 0.569 nan 8.300 nan 0.000 0.445 232 S N 4.775 120.152 115.700 -0.540 0.000 2.575 232 S HA 0.660 5.130 4.470 0.000 0.000 0.278 232 S C -1.402 172.843 174.600 -0.593 0.000 1.139 232 S CA -0.405 57.582 58.200 -0.355 0.000 0.954 232 S CB 1.345 64.460 63.200 -0.140 0.000 1.054 232 S HN 0.801 nan 8.310 nan 0.000 0.483 233 E N 0.537 120.527 120.200 -0.349 0.000 2.439 233 E HA 0.232 4.582 4.350 0.000 0.000 0.279 233 E C -1.129 175.450 176.600 -0.035 0.000 1.077 233 E CA -0.524 55.736 56.400 -0.234 0.000 0.849 233 E CB 1.836 31.364 29.700 -0.287 0.000 1.408 233 E HN 0.565 nan 8.360 nan 0.000 0.457 234 S N 0.496 116.199 115.700 0.005 0.000 2.552 234 S HA -0.023 4.447 4.470 0.000 0.000 0.289 234 S C 1.139 175.787 174.600 0.082 0.000 1.304 234 S CA -0.011 58.248 58.200 0.099 0.000 1.063 234 S CB -0.030 63.242 63.200 0.120 0.000 0.848 234 S HN 0.531 nan 8.310 nan 0.000 0.499 235 F N 5.138 125.104 119.950 0.027 0.000 2.126 235 F HA -0.052 4.475 4.527 0.000 0.000 0.299 235 F C 1.483 177.184 175.800 -0.165 0.000 1.096 235 F CA 1.497 59.473 58.000 -0.041 0.000 1.255 235 F CB -0.310 38.698 39.000 0.013 0.000 0.997 235 F HN 0.660 nan 8.300 nan 0.000 0.479 236 I N 0.848 121.081 120.570 -0.562 0.000 3.493 236 I HA -0.112 4.058 4.170 0.000 0.000 0.311 236 I C 1.082 176.871 176.117 -0.546 0.000 1.210 236 I CA 1.080 61.832 61.300 -0.914 0.000 1.210 236 I CB -0.987 35.964 38.000 -1.749 0.000 0.993 236 I HN 0.159 nan 8.210 nan 0.000 0.539 237 K N -0.085 120.073 120.400 -0.403 0.000 2.481 237 K HA 0.352 4.672 4.320 0.000 0.000 0.210 237 K C 1.019 177.512 176.600 -0.178 0.000 1.161 237 K CA 0.363 56.526 56.287 -0.207 0.000 1.023 237 K CB 0.606 33.057 32.500 -0.082 0.000 0.971 237 K HN 0.372 nan 8.250 nan 0.000 0.577 238 G N 1.503 110.114 108.800 -0.315 0.000 2.682 238 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 238 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 238 G C -0.593 174.227 174.900 -0.134 0.000 1.333 238 G CA -0.062 44.866 45.100 -0.287 0.000 0.904 238 G HN 0.174 nan 8.290 nan 0.000 0.569 239 V N -0.957 118.848 119.914 -0.182 0.000 3.226 239 V HA 0.856 4.976 4.120 0.000 0.000 0.304 239 V C -1.709 174.307 176.094 -0.129 0.000 1.336 239 V CA 0.067 62.259 62.300 -0.181 0.000 1.066 239 V CB 2.195 33.903 31.823 -0.191 0.000 1.087 239 V HN 2.066 nan 8.190 nan 0.000 0.451 240 F N 2.991 122.773 119.950 -0.280 0.000 2.749 240 F HA 0.738 5.265 4.527 0.000 0.000 0.339 240 F C -0.828 174.877 175.800 -0.159 0.000 1.211 240 F CA 0.514 58.421 58.000 -0.156 0.000 1.099 240 F CB 1.446 40.404 39.000 -0.071 0.000 1.359 240 F HN 0.669 nan 8.300 nan 0.000 0.549 241 S N 4.970 120.285 115.700 -0.641 0.000 2.667 241 S HA 0.859 5.329 4.470 0.000 0.000 0.292 241 S C -1.742 172.537 174.600 -0.536 0.000 1.126 241 S CA -0.441 57.484 58.200 -0.457 0.000 0.881 241 S CB 1.994 65.026 63.200 -0.280 0.000 1.132 241 S HN 0.860 nan 8.310 nan 0.000 0.492 242 Q N 0.800 120.436 119.800 -0.274 0.000 2.553 242 Q HA 0.665 5.005 4.340 0.000 0.000 0.293 242 Q C -1.201 174.764 176.000 -0.057 0.000 1.038 242 Q CA -0.817 54.887 55.803 -0.164 0.000 0.777 242 Q CB 1.383 30.074 28.738 -0.079 0.000 1.487 242 Q HN 0.492 nan 8.270 nan 0.000 0.426 243 S N -0.258 115.423 115.700 -0.032 0.000 2.648 243 S HA 0.853 5.323 4.470 0.000 0.000 0.305 243 S C -0.719 173.898 174.600 0.028 0.000 1.094 243 S CA -0.271 57.925 58.200 -0.007 0.000 0.983 243 S CB 1.415 64.595 63.200 -0.034 0.000 1.101 243 S HN 0.645 nan 8.310 nan 0.000 0.514 244 V N -0.147 119.799 119.914 0.053 0.000 3.078 244 V HA 0.629 4.749 4.120 0.000 0.000 0.311 244 V C 0.243 176.415 176.094 0.130 0.000 1.138 244 V CA -1.379 60.998 62.300 0.128 0.000 1.007 244 V CB 0.601 32.449 31.823 0.042 0.000 1.045 244 V HN 1.036 nan 8.190 nan 0.000 0.432 245 C N 3.725 123.165 119.300 0.234 0.000 2.538 245 C HA 0.122 4.582 4.460 0.000 0.000 0.408 245 C C 1.661 176.637 174.990 -0.024 0.000 1.421 245 C CA 0.896 59.923 59.018 0.016 0.000 1.642 245 C CB -1.381 26.151 27.740 -0.347 0.000 2.553 245 C HN 1.160 nan 8.230 nan 0.000 0.604 246 N N 3.565 122.238 118.700 -0.045 0.000 2.327 246 N HA 0.165 4.905 4.740 0.000 0.000 0.231 246 N C -0.632 174.849 175.510 -0.050 0.000 1.130 246 N CA -0.279 52.756 53.050 -0.025 0.000 0.845 246 N CB 0.273 38.762 38.487 0.002 0.000 1.073 246 N HN 0.736 nan 8.380 nan 0.000 0.496 247 E N 0.440 120.575 120.200 -0.109 0.000 2.383 247 E HA 0.199 4.549 4.350 0.000 0.000 0.275 247 E C -2.191 174.326 176.600 -0.138 0.000 0.918 247 E CA -1.730 54.603 56.400 -0.111 0.000 0.764 247 E CB 2.142 31.770 29.700 -0.120 0.000 1.252 247 E HN -0.097 nan 8.360 nan 0.000 0.449 248 P HA -0.137 nan 4.420 nan 0.000 0.226 248 P C -0.406 176.855 177.300 -0.064 0.000 1.146 248 P CA 1.386 64.460 63.100 -0.042 0.000 0.773 248 P CB 0.201 31.894 31.700 -0.012 0.000 0.772 249 D N -2.630 117.684 120.400 -0.143 0.000 2.798 249 D HA 0.406 5.046 4.640 0.000 0.000 0.308 249 D C -1.233 174.865 176.300 -0.338 0.000 1.187 249 D CA -0.811 53.115 54.000 -0.124 0.000 1.033 249 D CB 0.101 40.894 40.800 -0.011 0.000 1.445 249 D HN -0.271 nan 8.370 nan 0.000 0.550 250 F N 0.251 120.138 119.950 -0.104 0.000 2.451 250 F HA 0.378 4.905 4.527 0.000 0.000 0.367 250 F C 0.086 175.708 175.800 -0.296 0.000 1.100 250 F CA -0.583 57.306 58.000 -0.186 0.000 1.171 250 F CB 1.305 40.164 39.000 -0.235 0.000 1.405 250 F HN 0.148 nan 8.300 nan 0.000 0.482 251 E N 1.309 121.421 120.200 -0.148 0.000 2.239 251 E HA 0.451 4.801 4.350 0.000 0.000 0.261 251 E C -1.059 175.328 176.600 -0.354 0.000 1.016 251 E CA -1.015 55.262 56.400 -0.204 0.000 0.882 251 E CB 1.626 31.280 29.700 -0.077 0.000 1.190 251 E HN 0.186 nan 8.360 nan 0.000 0.415 252 F N 0.826 120.638 119.950 -0.229 0.000 2.404 252 F HA 0.190 4.717 4.527 0.000 0.000 0.345 252 F C 0.569 176.177 175.800 -0.321 0.000 1.110 252 F CA -0.205 57.606 58.000 -0.316 0.000 1.130 252 F CB 1.348 40.162 39.000 -0.311 0.000 1.129 252 F HN 0.136 nan 8.300 nan 0.000 0.500 253 S N 2.324 117.792 115.700 -0.385 0.000 2.585 253 S HA 0.308 4.778 4.470 0.000 0.000 0.277 253 S C -0.678 173.728 174.600 -0.322 0.000 1.241 253 S CA -0.967 56.978 58.200 -0.424 0.000 1.041 253 S CB 0.810 63.585 63.200 -0.709 0.000 0.987 253 S HN 0.407 nan 8.310 nan 0.000 0.512 254 D N 1.365 121.735 120.400 -0.050 0.000 2.283 254 D HA 0.301 4.941 4.640 0.000 0.000 0.248 254 D C 0.195 176.652 176.300 0.260 0.000 1.072 254 D CA -0.401 53.654 54.000 0.091 0.000 0.929 254 D CB 0.569 41.421 40.800 0.087 0.000 1.182 254 D HN 0.211 nan 8.370 nan 0.000 0.433 255 I N 1.365 122.116 120.570 0.301 0.000 2.634 255 I HA 0.078 4.248 4.170 0.000 0.000 0.284 255 I C 0.331 176.580 176.117 0.220 0.000 1.124 255 I CA -0.080 61.417 61.300 0.329 0.000 1.417 255 I CB 0.295 38.477 38.000 0.302 0.000 1.396 255 I HN 0.134 nan 8.210 nan 0.000 0.571 256 L N 5.949 127.283 121.223 0.186 0.000 2.322 256 L HA 0.371 4.711 4.340 0.000 0.000 0.281 256 L C 0.194 177.145 176.870 0.134 0.000 1.014 256 L CA -0.701 54.228 54.840 0.148 0.000 0.815 256 L CB 1.479 43.601 42.059 0.104 0.000 1.247 256 L HN 0.456 nan 8.230 nan 0.000 0.421 257 E N 1.921 122.204 120.200 0.139 0.000 2.231 257 E HA 0.343 4.693 4.350 0.000 0.000 0.277 257 E C 0.772 177.451 176.600 0.131 0.000 0.999 257 E CA 0.144 56.620 56.400 0.126 0.000 0.827 257 E CB 1.819 31.585 29.700 0.111 0.000 1.101 257 E HN 0.823 nan 8.360 nan 0.000 0.393 258 G N 2.901 111.775 108.800 0.122 0.000 2.143 258 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 258 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 258 G C 0.193 175.168 174.900 0.126 0.000 0.991 258 G CA -0.027 45.143 45.100 0.117 0.000 0.689 258 G HN 0.474 nan 8.290 nan 0.000 0.522 259 I N 0.633 121.283 120.570 0.134 0.000 2.304 259 I HA 0.299 4.469 4.170 0.000 0.000 0.291 259 I C 1.119 177.317 176.117 0.137 0.000 1.018 259 I CA -0.674 60.707 61.300 0.134 0.000 1.260 259 I CB 1.380 39.448 38.000 0.113 0.000 1.390 259 I HN 0.012 nan 8.210 nan 0.000 0.475 260 Q N 3.122 122.998 119.800 0.128 0.000 2.606 260 Q HA 0.135 4.475 4.340 0.000 0.000 0.215 260 Q C 0.875 176.964 176.000 0.148 0.000 0.908 260 Q CA 0.773 56.655 55.803 0.130 0.000 0.908 260 Q CB 0.509 29.308 28.738 0.102 0.000 1.120 260 Q HN 0.750 nan 8.270 nan 0.000 0.628 261 T N -0.840 113.787 114.554 0.121 0.000 2.940 261 T HA 0.618 4.968 4.350 0.000 0.000 0.288 261 T C -0.894 173.856 174.700 0.083 0.000 1.033 261 T CA -0.665 61.504 62.100 0.116 0.000 1.033 261 T CB 1.324 70.252 68.868 0.100 0.000 1.079 261 T HN -0.042 nan 8.240 nan 0.000 0.496 262 L N 3.424 124.678 121.223 0.051 0.000 2.504 262 L HA 0.536 4.876 4.340 0.000 0.000 0.265 262 L C -2.537 174.317 176.870 -0.027 0.000 0.975 262 L CA -2.163 52.674 54.840 -0.005 0.000 0.864 262 L CB 1.901 43.917 42.059 -0.072 0.000 1.212 262 L HN 0.543 nan 8.230 nan 0.000 0.416 263 P HA 0.220 nan 4.420 nan 0.000 0.269 263 P C -2.613 174.702 177.300 0.026 0.000 1.209 263 P CA -1.035 62.056 63.100 -0.015 0.000 0.776 263 P CB -0.353 31.322 31.700 -0.041 0.000 0.876 264 P HA 0.046 nan 4.420 nan 0.000 0.270 264 P C -0.137 177.197 177.300 0.057 0.000 1.223 264 P CA -0.053 63.089 63.100 0.069 0.000 0.785 264 P CB 0.184 31.938 31.700 0.090 0.000 0.923 265 A N 2.032 124.889 122.820 0.060 0.000 2.536 265 A HA 0.007 4.327 4.320 0.000 0.000 0.234 265 A C 0.788 178.404 177.584 0.054 0.000 1.076 265 A CA 0.344 52.412 52.037 0.051 0.000 0.769 265 A CB -1.101 17.930 19.000 0.052 0.000 1.020 265 A HN 0.729 nan 8.150 nan 0.000 0.508 266 N N -2.520 116.207 118.700 0.044 0.000 2.714 266 N HA -0.156 4.584 4.740 0.000 0.000 0.250 266 N C -0.466 175.081 175.510 0.061 0.000 1.117 266 N CA 1.374 54.454 53.050 0.051 0.000 0.719 266 N CB -1.850 36.674 38.487 0.061 0.000 1.081 266 N HN 1.489 nan 8.380 nan 0.000 0.557 267 V N -0.580 119.349 119.914 0.024 0.000 2.524 267 V HA 0.657 4.777 4.120 0.000 0.000 0.297 267 V C 0.537 176.581 176.094 -0.083 0.000 1.035 267 V CA 0.117 62.392 62.300 -0.042 0.000 0.867 267 V CB 1.709 33.534 31.823 0.003 0.000 1.004 267 V HN 0.339 nan 8.190 nan 0.000 0.426 268 T N 3.091 117.565 114.554 -0.134 0.000 2.788 268 T HA 0.345 4.695 4.350 0.000 0.000 0.287 268 T C 1.072 175.700 174.700 -0.119 0.000 1.007 268 T CA 0.204 62.244 62.100 -0.099 0.000 1.005 268 T CB 1.544 70.357 68.868 -0.093 0.000 1.012 268 T HN 0.638 nan 8.240 nan 0.000 0.530 269 V N 1.337 121.204 119.914 -0.078 0.000 3.141 269 V HA 0.054 4.174 4.120 0.000 0.000 0.265 269 V C 2.652 178.689 176.094 -0.096 0.000 1.126 269 V CA 1.716 63.971 62.300 -0.075 0.000 1.141 269 V CB -1.282 30.523 31.823 -0.031 0.000 0.743 269 V HN 1.051 nan 8.190 nan 0.000 0.492 270 A N -0.866 121.892 122.820 -0.103 0.000 1.997 270 A HA -0.042 4.278 4.320 0.000 0.000 0.212 270 A C 2.330 179.824 177.584 -0.149 0.000 1.178 270 A CA 1.498 53.473 52.037 -0.104 0.000 0.698 270 A CB -0.425 18.527 19.000 -0.081 0.000 0.842 270 A HN 0.424 nan 8.150 nan 0.000 0.458 271 T N 0.814 115.237 114.554 -0.218 0.000 2.701 271 T HA -0.141 4.209 4.350 0.000 0.000 0.263 271 T C 2.331 176.846 174.700 -0.308 0.000 1.040 271 T CA 2.103 63.989 62.100 -0.357 0.000 1.147 271 T CB -0.384 68.105 68.868 -0.632 0.000 0.865 271 T HN 0.744 nan 8.240 nan 0.000 0.426 272 S N 0.735 116.282 115.700 -0.254 0.000 2.469 272 S HA 0.123 4.593 4.470 0.000 0.000 0.238 272 S C 1.885 176.399 174.600 -0.142 0.000 0.998 272 S CA 1.029 59.125 58.200 -0.172 0.000 0.957 272 S CB -0.834 62.279 63.200 -0.145 0.000 0.764 272 S HN 0.831 nan 8.310 nan 0.000 0.514 273 G N 0.501 109.216 108.800 -0.142 0.000 2.179 273 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 273 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 273 G C -0.210 174.601 174.900 -0.148 0.000 1.010 273 G CA 0.405 45.431 45.100 -0.123 0.000 0.736 273 G HN 0.652 nan 8.290 nan 0.000 0.513 274 Q N -0.581 119.113 119.800 -0.177 0.000 2.214 274 Q HA 0.426 4.766 4.340 0.000 0.000 0.251 274 Q C -1.150 174.701 176.000 -0.248 0.000 0.936 274 Q CA -1.730 53.918 55.803 -0.259 0.000 0.894 274 Q CB 1.719 30.277 28.738 -0.300 0.000 1.252 274 Q HN 0.168 nan 8.270 nan 0.000 0.448 275 P HA -0.044 nan 4.420 nan 0.000 0.225 275 P C -0.535 176.748 177.300 -0.029 0.000 1.156 275 P CA 1.127 64.115 63.100 -0.187 0.000 0.787 275 P CB 0.239 31.858 31.700 -0.134 0.000 0.802 276 F N -3.019 116.940 119.950 0.015 0.000 3.306 276 F HA 0.486 5.013 4.527 0.000 0.000 0.326 276 F C -0.919 174.911 175.800 0.049 0.000 1.169 276 F CA -1.422 56.618 58.000 0.066 0.000 0.883 276 F CB 0.281 39.389 39.000 0.179 0.000 1.505 276 F HN -0.403 nan 8.300 nan 0.000 0.504 277 N N -0.001 118.968 118.700 0.448 0.000 2.381 277 N HA 0.698 5.438 4.740 0.000 0.000 0.294 277 N C -2.027 173.719 175.510 0.393 0.000 1.216 277 N CA -0.629 52.587 53.050 0.277 0.000 0.803 277 N CB 2.889 41.494 38.487 0.196 0.000 1.372 277 N HN 0.403 nan 8.380 nan 0.000 0.500 278 L N 1.460 122.799 121.223 0.194 0.000 2.427 278 L HA 0.458 4.798 4.340 0.000 0.000 0.264 278 L C -0.668 176.356 176.870 0.256 0.000 0.989 278 L CA -0.204 54.736 54.840 0.165 0.000 0.865 278 L CB 1.346 43.251 42.059 -0.256 0.000 1.209 278 L HN 0.634 nan 8.230 nan 0.000 0.430 279 A N 2.303 125.352 122.820 0.382 0.000 2.305 279 A HA 0.806 5.127 4.320 0.000 0.000 0.322 279 A C 0.633 178.450 177.584 0.388 0.000 1.187 279 A CA 0.115 52.330 52.037 0.297 0.000 0.825 279 A CB 1.406 20.516 19.000 0.184 0.000 1.164 279 A HN 0.771 nan 8.150 nan 0.000 0.498 280 A N 1.729 124.718 122.820 0.282 0.000 2.390 280 A HA 0.556 4.877 4.320 0.000 0.000 0.232 280 A C 1.352 178.930 177.584 -0.010 0.000 1.233 280 A CA 1.080 53.196 52.037 0.131 0.000 0.907 280 A CB -0.899 18.206 19.000 0.175 0.000 0.967 280 A HN 2.773 nan 8.150 nan 0.000 0.512 281 G N -0.344 108.480 108.800 0.039 0.000 2.525 281 G HA2 0.225 4.185 3.960 0.000 0.000 0.248 281 G HA3 0.225 4.185 3.960 0.000 0.000 0.248 281 G C 0.476 175.381 174.900 0.009 0.000 1.238 281 G CA -0.218 44.884 45.100 0.004 0.000 0.926 281 G HN 1.723 nan 8.290 nan 0.000 0.574 282 A N -0.087 122.728 122.820 -0.008 0.000 2.445 282 A HA 0.572 4.892 4.320 0.000 0.000 0.242 282 A C 1.314 178.906 177.584 0.012 0.000 1.075 282 A CA 1.307 53.348 52.037 0.007 0.000 0.777 282 A CB 0.066 19.064 19.000 -0.003 0.000 1.013 282 A HN 0.822 nan 8.150 nan 0.000 0.493 283 E N 1.898 122.124 120.200 0.044 0.000 2.049 283 E HA -0.246 4.104 4.350 0.000 0.000 0.198 283 E C 2.089 178.743 176.600 0.091 0.000 1.007 283 E CA 1.541 57.987 56.400 0.078 0.000 0.809 283 E CB -0.287 29.463 29.700 0.085 0.000 0.749 283 E HN 0.835 nan 8.360 nan 0.000 0.450 284 A N 0.820 123.679 122.820 0.066 0.000 2.131 284 A HA -0.130 4.190 4.320 0.000 0.000 0.220 284 A C 2.234 179.849 177.584 0.051 0.000 1.158 284 A CA 1.210 53.288 52.037 0.068 0.000 0.665 284 A CB -0.237 18.788 19.000 0.042 0.000 0.795 284 A HN 0.123 nan 8.150 nan 0.000 0.460 285 V N -1.715 118.194 119.914 -0.009 0.000 2.602 285 V HA 0.194 4.314 4.120 0.000 0.000 0.235 285 V C 1.281 177.183 176.094 -0.321 0.000 1.087 285 V CA 1.293 63.530 62.300 -0.105 0.000 1.117 285 V CB -0.093 31.659 31.823 -0.119 0.000 0.820 285 V HN 0.691 nan 8.190 nan 0.000 0.490 286 S N -1.595 113.865 115.700 -0.400 0.000 2.929 286 S HA 0.797 5.267 4.470 0.000 0.000 0.311 286 S C -0.520 173.890 174.600 -0.318 0.000 1.213 286 S CA 0.249 57.901 58.200 -0.913 0.000 0.908 286 S CB 1.303 64.013 63.200 -0.817 0.000 1.287 286 S HN 1.415 nan 8.310 nan 0.000 0.594 287 G N -0.160 108.513 108.800 -0.212 0.000 2.321 287 G HA2 0.412 4.372 3.960 0.000 0.000 0.298 287 G HA3 0.412 4.372 3.960 0.000 0.000 0.298 287 G C -2.128 172.905 174.900 0.222 0.000 1.385 287 G CA -0.638 44.532 45.100 0.117 0.000 0.856 287 G HN 0.835 nan 8.290 nan 0.000 0.584 288 I N 1.637 122.358 120.570 0.251 0.000 2.307 288 I HA 0.283 4.453 4.170 0.000 0.000 0.287 288 I C 1.366 177.568 176.117 0.142 0.000 1.054 288 I CA -0.549 60.908 61.300 0.262 0.000 1.218 288 I CB 1.649 39.809 38.000 0.268 0.000 1.398 288 I HN 0.539 nan 8.210 nan 0.000 0.475 289 V N 2.731 122.666 119.914 0.034 0.000 3.647 289 V HA 0.696 4.816 4.120 0.000 0.000 0.279 289 V C 0.670 176.779 176.094 0.024 0.000 1.314 289 V CA 0.458 62.718 62.300 -0.066 0.000 1.125 289 V CB -0.506 31.061 31.823 -0.427 0.000 0.907 289 V HN 0.758 nan 8.190 nan 0.000 0.434 290 G N -1.814 107.050 108.800 0.106 0.000 2.322 290 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 290 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 290 G C -2.555 172.597 174.900 0.420 0.000 1.369 290 G CA -0.254 45.041 45.100 0.324 0.000 0.821 290 G HN 0.278 nan 8.290 nan 0.000 0.536 291 W N 1.616 123.134 121.300 0.362 0.000 2.642 291 W HA 0.544 5.204 4.660 0.000 0.000 0.304 291 W C 0.293 177.009 176.519 0.329 0.000 1.023 291 W CA -0.394 57.100 57.345 0.247 0.000 1.290 291 W CB 1.200 30.701 29.460 0.068 0.000 1.190 291 W HN 0.982 nan 8.180 nan 0.000 0.374 292 G N 2.965 112.015 108.800 0.415 0.000 2.653 292 G HA2 0.032 3.992 3.960 0.000 0.000 0.265 292 G HA3 0.032 3.992 3.960 0.000 0.000 0.265 292 G C 0.167 175.157 174.900 0.150 0.000 1.237 292 G CA -0.494 44.856 45.100 0.418 0.000 0.946 292 G HN 0.459 nan 8.290 nan 0.000 0.522 293 N N 1.166 119.924 118.700 0.098 0.000 3.322 293 N HA 0.192 4.932 4.740 0.000 0.000 0.290 293 N C -0.392 175.104 175.510 -0.022 0.000 1.297 293 N CA 0.134 53.205 53.050 0.034 0.000 1.167 293 N CB 0.613 39.095 38.487 -0.009 0.000 1.434 293 N HN 0.200 nan 8.380 nan 0.000 0.526 294 M N 0.167 119.718 119.600 -0.081 0.000 2.393 294 M HA 0.298 4.778 4.480 0.000 0.000 0.299 294 M C -0.515 175.747 176.300 -0.064 0.000 1.103 294 M CA -0.754 54.481 55.300 -0.108 0.000 0.910 294 M CB 2.056 34.500 32.600 -0.261 0.000 1.659 294 M HN -0.046 nan 8.290 nan 0.000 0.445 295 D N 2.271 122.658 120.400 -0.022 0.000 2.414 295 D HA 0.174 4.814 4.640 0.000 0.000 0.242 295 D C 0.386 176.672 176.300 -0.024 0.000 1.129 295 D CA 0.600 54.606 54.000 0.010 0.000 0.885 295 D CB 1.018 41.833 40.800 0.024 0.000 1.198 295 D HN 0.599 nan 8.370 nan 0.000 0.437 296 T N 0.553 115.110 114.554 0.005 0.000 2.889 296 T HA 0.462 4.812 4.350 0.000 0.000 0.291 296 T C 0.349 175.022 174.700 -0.044 0.000 0.995 296 T CA -0.735 61.348 62.100 -0.029 0.000 1.092 296 T CB 0.265 69.141 68.868 0.014 0.000 0.954 296 T HN 0.222 nan 8.240 nan 0.000 0.506 297 I N 3.557 124.089 120.570 -0.064 0.000 2.365 297 I HA 0.409 4.579 4.170 0.000 0.000 0.291 297 I C -0.396 175.633 176.117 -0.146 0.000 1.004 297 I CA -1.036 60.206 61.300 -0.096 0.000 1.311 297 I CB 1.724 39.673 38.000 -0.084 0.000 1.401 297 I HN 0.404 nan 8.210 nan 0.000 0.491 298 V N 7.598 127.340 119.914 -0.287 0.000 2.448 298 V HA 0.486 4.606 4.120 0.000 0.000 0.295 298 V C -0.125 175.716 176.094 -0.423 0.000 1.025 298 V CA -0.457 61.590 62.300 -0.421 0.000 0.859 298 V CB 1.743 33.081 31.823 -0.808 0.000 0.988 298 V HN 0.468 nan 8.190 nan 0.000 0.431 299 I N 4.982 125.401 120.570 -0.251 0.000 2.465 299 I HA 0.596 4.766 4.170 0.000 0.000 0.291 299 I C -0.089 175.875 176.117 -0.256 0.000 1.014 299 I CA -0.576 60.610 61.300 -0.190 0.000 1.093 299 I CB 1.899 39.824 38.000 -0.125 0.000 1.267 299 I HN 0.533 nan 8.210 nan 0.000 0.431 300 R N 6.314 126.644 120.500 -0.283 0.000 2.409 300 R HA 0.637 4.977 4.340 0.000 0.000 0.313 300 R C -1.752 174.313 176.300 -0.392 0.000 0.953 300 R CA -0.463 55.299 56.100 -0.563 0.000 0.849 300 R CB 1.575 31.401 30.300 -0.790 0.000 1.171 300 R HN 0.474 nan 8.270 nan 0.000 0.458 301 V N 2.836 122.483 119.914 -0.445 0.000 2.567 301 V HA 0.317 4.437 4.120 0.000 0.000 0.289 301 V C 0.057 175.917 176.094 -0.391 0.000 1.049 301 V CA -0.348 61.646 62.300 -0.509 0.000 0.969 301 V CB 1.678 32.829 31.823 -1.120 0.000 0.995 301 V HN 0.749 nan 8.190 nan 0.000 0.471 302 S N 3.100 118.616 115.700 -0.306 0.000 2.745 302 S HA 0.682 5.152 4.470 0.000 0.000 0.283 302 S C -0.243 174.243 174.600 -0.190 0.000 1.170 302 S CA -0.348 57.723 58.200 -0.216 0.000 1.119 302 S CB 0.884 63.987 63.200 -0.162 0.000 1.035 302 S HN 1.009 nan 8.310 nan 0.000 0.483 303 A N 6.283 128.992 122.820 -0.185 0.000 2.256 303 A HA 0.771 5.091 4.320 0.000 0.000 0.317 303 A C -2.634 174.890 177.584 -0.100 0.000 1.318 303 A CA -1.711 50.230 52.037 -0.161 0.000 0.894 303 A CB 0.293 19.188 19.000 -0.175 0.000 1.165 303 A HN 0.494 nan 8.150 nan 0.000 0.525 304 P HA 0.170 nan 4.420 nan 0.000 0.272 304 P C 0.464 177.728 177.300 -0.059 0.000 1.254 304 P CA -0.008 63.053 63.100 -0.065 0.000 0.795 304 P CB 0.159 31.822 31.700 -0.063 0.000 1.022 305 T N -3.633 110.893 114.554 -0.047 0.000 2.901 305 T HA 0.416 4.766 4.350 0.000 0.000 0.301 305 T C 1.086 175.760 174.700 -0.043 0.000 1.012 305 T CA 0.330 62.406 62.100 -0.040 0.000 1.135 305 T CB -0.437 68.412 68.868 -0.031 0.000 0.936 305 T HN 0.882 nan 8.240 nan 0.000 0.539 306 G N 1.342 110.119 108.800 -0.038 0.000 2.141 306 G HA2 0.068 4.028 3.960 0.000 0.000 0.242 306 G HA3 0.068 4.028 3.960 0.000 0.000 0.242 306 G C 0.238 175.113 174.900 -0.042 0.000 0.982 306 G CA -0.106 44.973 45.100 -0.036 0.000 0.662 306 G HN 1.480 nan 8.290 nan 0.000 0.527 307 A N -0.385 122.406 122.820 -0.047 0.000 2.340 307 A HA 0.744 5.064 4.320 0.000 0.000 0.268 307 A C 0.362 177.935 177.584 -0.020 0.000 1.100 307 A CA 0.263 52.270 52.037 -0.050 0.000 0.803 307 A CB 1.309 20.262 19.000 -0.078 0.000 1.043 307 A HN 1.263 nan 8.150 nan 0.000 0.488 308 V N 3.490 123.414 119.914 0.017 0.000 2.315 308 V HA 0.249 4.369 4.120 0.000 0.000 0.265 308 V C -0.862 175.294 176.094 0.104 0.000 1.019 308 V CA -0.925 61.405 62.300 0.051 0.000 0.824 308 V CB 0.182 32.040 31.823 0.058 0.000 1.072 308 V HN 0.753 nan 8.190 nan 0.000 0.448 309 N N 3.002 121.721 118.700 0.032 0.000 2.444 309 N HA 0.642 5.382 4.740 0.000 0.000 0.262 309 N C -0.254 175.365 175.510 0.182 0.000 0.974 309 N CA -0.200 52.846 53.050 -0.006 0.000 0.933 309 N CB 2.067 40.207 38.487 -0.579 0.000 1.137 309 N HN 0.742 nan 8.380 nan 0.000 0.498 310 S N 0.149 116.060 115.700 0.352 0.000 2.549 310 S HA 0.957 5.427 4.470 0.000 0.000 0.280 310 S C -0.830 174.013 174.600 0.404 0.000 1.109 310 S CA -0.889 57.466 58.200 0.258 0.000 0.905 310 S CB 2.275 65.551 63.200 0.127 0.000 1.081 310 S HN 0.599 nan 8.310 nan 0.000 0.477 311 A N 1.475 124.471 122.820 0.294 0.000 2.583 311 A HA 0.837 5.157 4.320 0.000 0.000 0.289 311 A C -1.414 176.255 177.584 0.141 0.000 1.151 311 A CA -0.943 51.255 52.037 0.267 0.000 0.695 311 A CB 0.922 20.165 19.000 0.404 0.000 1.290 311 A HN 0.852 nan 8.150 nan 0.000 0.419 312 I N 0.989 121.656 120.570 0.161 0.000 2.321 312 I HA 0.351 4.521 4.170 0.000 0.000 0.291 312 I C -0.608 175.613 176.117 0.172 0.000 0.998 312 I CA -0.261 61.126 61.300 0.144 0.000 1.227 312 I CB 1.351 39.440 38.000 0.149 0.000 1.368 312 I HN 0.552 nan 8.210 nan 0.000 0.466 313 L N 7.780 129.047 121.223 0.075 0.000 2.289 313 L HA 0.486 4.826 4.340 0.000 0.000 0.285 313 L C -0.599 176.272 176.870 0.002 0.000 1.049 313 L CA -0.305 54.544 54.840 0.015 0.000 0.804 313 L CB 0.760 42.761 42.059 -0.096 0.000 1.195 313 L HN 0.522 nan 8.230 nan 0.000 0.428 314 K N 2.296 122.683 120.400 -0.020 0.000 2.443 314 K HA 0.524 4.844 4.320 0.000 0.000 0.252 314 K C -1.184 175.182 176.600 -0.390 0.000 0.933 314 K CA -0.485 55.654 56.287 -0.247 0.000 0.792 314 K CB 2.063 34.389 32.500 -0.291 0.000 1.185 314 K HN 0.555 nan 8.250 nan 0.000 0.425 315 T N 2.062 116.367 114.554 -0.416 0.000 2.916 315 T HA 0.573 4.923 4.350 0.000 0.000 0.298 315 T C -1.531 173.185 174.700 0.026 0.000 1.031 315 T CA -0.607 61.420 62.100 -0.122 0.000 0.993 315 T CB 0.574 69.450 68.868 0.013 0.000 1.045 315 T HN 0.468 nan 8.240 nan 0.000 0.454 316 W N 2.507 124.025 121.300 0.364 0.000 2.736 316 W HA 0.754 5.414 4.660 0.000 0.000 0.335 316 W C -0.413 176.255 176.519 0.248 0.000 1.059 316 W CA -1.223 56.294 57.345 0.286 0.000 1.226 316 W CB 2.256 31.841 29.460 0.209 0.000 1.416 316 W HN 0.999 nan 8.180 nan 0.000 0.505 317 A N 2.068 125.085 122.820 0.327 0.000 2.456 317 A HA 0.490 4.810 4.320 0.000 0.000 0.288 317 A C -1.563 176.066 177.584 0.075 0.000 1.042 317 A CA -0.460 51.726 52.037 0.249 0.000 0.738 317 A CB 0.981 20.191 19.000 0.350 0.000 1.266 317 A HN 0.613 nan 8.150 nan 0.000 0.407 318 C N 5.305 124.665 119.300 0.100 0.000 2.264 318 C HA 0.729 5.189 4.460 0.000 0.000 0.324 318 C C -0.531 174.438 174.990 -0.035 0.000 1.267 318 C CA -0.485 58.548 59.018 0.025 0.000 1.618 318 C CB -0.925 26.837 27.740 0.037 0.000 2.278 318 C HN 0.718 nan 8.230 nan 0.000 0.499 319 L N 4.795 125.940 121.223 -0.130 0.000 2.330 319 L HA 0.607 4.947 4.340 0.000 0.000 0.271 319 L C 0.070 176.843 176.870 -0.162 0.000 1.013 319 L CA -0.184 54.482 54.840 -0.290 0.000 0.816 319 L CB 1.568 43.269 42.059 -0.596 0.000 1.287 319 L HN 0.681 nan 8.230 nan 0.000 0.435 320 E N 1.228 121.311 120.200 -0.195 0.000 2.129 320 E HA 0.392 4.742 4.350 0.000 0.000 0.268 320 E C -1.618 174.968 176.600 -0.023 0.000 0.900 320 E CA -0.425 55.943 56.400 -0.053 0.000 0.755 320 E CB 1.383 31.046 29.700 -0.062 0.000 1.117 320 E HN 0.320 nan 8.360 nan 0.000 0.410 321 Y N 1.550 121.935 120.300 0.141 0.000 2.528 321 Y HA 0.400 4.950 4.550 0.000 0.000 0.335 321 Y C 0.293 176.274 175.900 0.135 0.000 1.093 321 Y CA -0.906 57.302 58.100 0.180 0.000 1.134 321 Y CB 1.216 39.733 38.460 0.094 0.000 1.253 321 Y HN 0.257 nan 8.280 nan 0.000 0.478 322 R N 3.523 124.209 120.500 0.311 0.000 2.215 322 R HA 0.331 4.671 4.340 0.000 0.000 0.336 322 R C -2.883 173.495 176.300 0.130 0.000 0.996 322 R CA -2.185 53.984 56.100 0.114 0.000 0.847 322 R CB 0.665 30.935 30.300 -0.051 0.000 1.127 322 R HN 0.372 nan 8.270 nan 0.000 0.465 323 P HA 0.192 nan 4.420 nan 0.000 0.282 323 P C -0.765 176.672 177.300 0.229 0.000 1.249 323 P CA -0.659 62.498 63.100 0.096 0.000 0.806 323 P CB 0.965 32.640 31.700 -0.043 0.000 0.984 324 N N 3.490 122.313 118.700 0.205 0.000 2.455 324 N HA 0.210 4.950 4.740 0.000 0.000 0.280 324 N C -1.660 173.909 175.510 0.098 0.000 1.055 324 N CA -2.131 51.005 53.050 0.144 0.000 0.961 324 N CB 0.138 38.658 38.487 0.054 0.000 1.121 324 N HN 0.229 nan 8.380 nan 0.000 0.476 325 P HA -0.188 nan 4.420 nan 0.000 0.218 325 P C 0.888 177.991 177.300 -0.328 0.000 1.146 325 P CA 1.268 64.022 63.100 -0.577 0.000 0.820 325 P CB 0.241 31.711 31.700 -0.384 0.000 0.778 326 N N -1.018 117.593 118.700 -0.149 0.000 2.446 326 N HA 0.009 4.749 4.740 0.000 0.000 0.179 326 N C 0.594 176.068 175.510 -0.059 0.000 1.054 326 N CA 0.209 53.202 53.050 -0.096 0.000 0.905 326 N CB -0.298 38.152 38.487 -0.062 0.000 0.973 326 N HN -0.044 nan 8.380 nan 0.000 0.448 327 A N 1.244 124.049 122.820 -0.024 0.000 2.340 327 A HA 0.300 4.620 4.320 0.000 0.000 0.268 327 A C 1.332 178.919 177.584 0.005 0.000 1.100 327 A CA -0.567 51.466 52.037 -0.007 0.000 0.803 327 A CB 0.643 19.645 19.000 0.004 0.000 1.043 327 A HN 0.258 nan 8.150 nan 0.000 0.488 328 M N 2.403 121.993 119.600 -0.017 0.000 2.319 328 M HA -0.087 4.393 4.480 0.000 0.000 0.265 328 M C 1.369 177.619 176.300 -0.083 0.000 1.068 328 M CA 1.879 57.153 55.300 -0.043 0.000 1.118 328 M CB -0.973 31.616 32.600 -0.018 0.000 1.395 328 M HN 0.762 nan 8.290 nan 0.000 0.435 329 L N -0.758 120.468 121.223 0.006 0.000 2.265 329 L HA -0.122 4.218 4.340 0.000 0.000 0.215 329 L C 2.293 179.135 176.870 -0.048 0.000 1.117 329 L CA 1.593 56.484 54.840 0.085 0.000 0.782 329 L CB -2.745 39.359 42.059 0.075 0.000 0.914 329 L HN 0.263 nan 8.230 nan 0.000 0.441 330 Y N 1.005 121.224 120.300 -0.134 0.000 2.283 330 Y HA -0.356 4.194 4.550 0.000 0.000 0.285 330 Y C 2.893 178.670 175.900 -0.205 0.000 1.176 330 Y CA 2.212 60.236 58.100 -0.125 0.000 1.229 330 Y CB -0.234 38.160 38.460 -0.110 0.000 0.975 330 Y HN 0.540 nan 8.280 nan 0.000 0.537 331 Q N -0.570 119.074 119.800 -0.260 0.000 2.061 331 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 331 Q C 1.363 177.046 176.000 -0.528 0.000 0.984 331 Q CA 2.212 57.711 55.803 -0.507 0.000 0.846 331 Q CB -0.412 27.779 28.738 -0.912 0.000 0.902 331 Q HN 0.514 nan 8.270 nan 0.000 0.421 332 F N 0.501 120.438 119.950 -0.021 0.000 2.811 332 F HA 0.272 4.799 4.527 0.000 0.000 0.301 332 F C 1.241 177.028 175.800 -0.022 0.000 1.151 332 F CA 0.204 58.195 58.000 -0.015 0.000 1.412 332 F CB -0.669 38.328 39.000 -0.005 0.000 1.113 332 F HN -0.005 nan 8.300 nan 0.000 0.579 333 G N -0.237 108.520 108.800 -0.071 0.000 2.544 333 G HA2 0.353 4.313 3.960 0.000 0.000 0.242 333 G HA3 0.353 4.313 3.960 0.000 0.000 0.242 333 G C -0.671 174.213 174.900 -0.026 0.000 1.247 333 G CA -0.011 44.991 45.100 -0.163 0.000 0.840 333 G HN 0.576 nan 8.290 nan 0.000 0.578 334 H N -1.843 117.183 119.070 -0.075 0.000 2.942 334 H HA 0.584 5.140 4.556 0.000 0.000 0.316 334 H C -1.304 173.995 175.328 -0.048 0.000 1.323 334 H CA -1.150 54.868 56.048 -0.049 0.000 1.144 334 H CB 1.154 30.905 29.762 -0.019 0.000 1.866 334 H HN 0.293 nan 8.280 nan 0.000 0.545 335 D N 0.362 120.814 120.400 0.086 0.000 2.210 335 D HA 0.187 4.827 4.640 0.000 0.000 0.249 335 D C -0.064 176.262 176.300 0.044 0.000 1.062 335 D CA -0.356 53.624 54.000 -0.033 0.000 0.891 335 D CB 1.841 42.608 40.800 -0.054 0.000 1.186 335 D HN 0.524 nan 8.370 nan 0.000 0.432 336 S N 2.224 117.899 115.700 -0.042 0.000 2.549 336 S HA 0.160 4.630 4.470 0.000 0.000 0.286 336 S C -2.267 172.342 174.600 0.016 0.000 1.314 336 S CA -1.072 57.160 58.200 0.054 0.000 1.062 336 S CB 0.407 63.728 63.200 0.202 0.000 0.865 336 S HN 0.185 nan 8.310 nan 0.000 0.498 337 P HA 0.237 nan 4.420 nan 0.000 0.270 337 P C -2.684 174.580 177.300 -0.060 0.000 1.223 337 P CA -1.353 61.731 63.100 -0.025 0.000 0.785 337 P CB -0.704 30.968 31.700 -0.046 0.000 0.923 338 P HA 0.040 nan 4.420 nan 0.000 0.274 338 P C -0.000 177.259 177.300 -0.068 0.000 1.246 338 P CA -0.546 62.520 63.100 -0.057 0.000 0.795 338 P CB 0.315 31.988 31.700 -0.044 0.000 1.006 339 C N 2.094 121.362 119.300 -0.053 0.000 2.419 339 C HA -0.028 4.432 4.460 0.000 0.000 0.398 339 C C 0.604 175.566 174.990 -0.047 0.000 1.498 339 C CA 0.801 59.787 59.018 -0.052 0.000 1.494 339 C CB -2.366 25.360 27.740 -0.022 0.000 2.485 339 C HN 0.466 nan 8.230 nan 0.000 0.608 340 D N 4.032 124.393 120.400 -0.065 0.000 2.434 340 D HA 0.133 4.773 4.640 0.000 0.000 0.275 340 D C 1.044 177.339 176.300 -0.008 0.000 1.172 340 D CA -0.172 53.807 54.000 -0.034 0.000 0.916 340 D CB 0.386 41.162 40.800 -0.041 0.000 1.041 340 D HN 0.738 nan 8.370 nan 0.000 0.501 341 E N 1.505 121.712 120.200 0.012 0.000 2.171 341 E HA -0.115 4.235 4.350 0.000 0.000 0.197 341 E C 1.502 178.140 176.600 0.063 0.000 0.997 341 E CA 0.894 57.316 56.400 0.036 0.000 0.810 341 E CB 0.545 30.266 29.700 0.034 0.000 0.738 341 E HN 0.338 nan 8.360 nan 0.000 0.467 342 V N 0.629 120.580 119.914 0.062 0.000 2.488 342 V HA -0.166 3.954 4.120 0.000 0.000 0.246 342 V C 2.404 178.575 176.094 0.128 0.000 1.046 342 V CA 1.429 63.780 62.300 0.084 0.000 1.053 342 V CB -0.524 31.340 31.823 0.067 0.000 0.679 342 V HN 0.266 nan 8.190 nan 0.000 0.458 343 A N -0.227 122.668 122.820 0.126 0.000 1.933 343 A HA -0.113 4.207 4.320 0.000 0.000 0.218 343 A C 2.197 179.964 177.584 0.306 0.000 1.175 343 A CA 1.507 53.671 52.037 0.213 0.000 0.628 343 A CB -0.435 18.659 19.000 0.157 0.000 0.814 343 A HN 0.478 nan 8.150 nan 0.000 0.444 344 L N -1.426 119.908 121.223 0.185 0.000 2.093 344 L HA -0.171 4.169 4.340 0.000 0.000 0.208 344 L C 2.838 179.899 176.870 0.319 0.000 1.085 344 L CA 1.665 56.639 54.840 0.224 0.000 0.755 344 L CB -0.376 41.746 42.059 0.104 0.000 0.904 344 L HN 0.440 nan 8.230 nan 0.000 0.435 345 Q N -0.198 119.740 119.800 0.230 0.000 2.123 345 Q HA -0.131 4.209 4.340 0.000 0.000 0.196 345 Q C 2.088 178.215 176.000 0.212 0.000 0.958 345 Q CA 1.084 57.007 55.803 0.199 0.000 0.841 345 Q CB 0.137 28.952 28.738 0.128 0.000 0.915 345 Q HN 0.178 nan 8.270 nan 0.000 0.455 346 E N -0.631 119.699 120.200 0.216 0.000 2.110 346 E HA -0.197 4.153 4.350 0.000 0.000 0.193 346 E C 1.699 178.439 176.600 0.234 0.000 0.988 346 E CA 0.930 57.440 56.400 0.183 0.000 0.804 346 E CB -0.402 29.405 29.700 0.178 0.000 0.745 346 E HN 0.484 nan 8.360 nan 0.000 0.458 347 Y N 1.460 121.916 120.300 0.261 0.000 2.165 347 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 347 Y C 2.293 178.384 175.900 0.319 0.000 1.155 347 Y CA 1.885 60.222 58.100 0.396 0.000 1.164 347 Y CB -0.029 38.749 38.460 0.531 0.000 0.978 347 Y HN -0.107 nan 8.280 nan 0.000 0.513 348 R N -0.096 120.568 120.500 0.272 0.000 2.075 348 R HA -0.096 4.244 4.340 0.000 0.000 0.232 348 R C 2.744 179.045 176.300 0.002 0.000 1.126 348 R CA 1.881 58.047 56.100 0.111 0.000 0.963 348 R CB -1.292 29.121 30.300 0.189 0.000 0.858 348 R HN 0.593 nan 8.270 nan 0.000 0.435 349 T N -1.817 112.747 114.554 0.016 0.000 2.812 349 T HA -0.026 4.324 4.350 0.000 0.000 0.264 349 T C 1.948 176.583 174.700 -0.109 0.000 1.042 349 T CA 1.208 63.292 62.100 -0.027 0.000 1.140 349 T CB -0.439 68.431 68.868 0.002 0.000 0.870 349 T HN -0.042 nan 8.240 nan 0.000 0.445 350 V N 2.217 122.023 119.914 -0.180 0.000 2.295 350 V HA -0.054 4.067 4.120 0.000 0.000 0.246 350 V C 3.292 179.107 176.094 -0.464 0.000 1.049 350 V CA 1.848 63.929 62.300 -0.364 0.000 1.024 350 V CB -1.425 30.050 31.823 -0.580 0.000 0.648 350 V HN 0.716 nan 8.190 nan 0.000 0.447 351 A N -0.635 121.900 122.820 -0.474 0.000 1.978 351 A HA -0.247 4.073 4.320 0.000 0.000 0.220 351 A C 2.383 179.878 177.584 -0.148 0.000 1.170 351 A CA 1.870 53.734 52.037 -0.289 0.000 0.636 351 A CB -0.538 18.378 19.000 -0.140 0.000 0.810 351 A HN 0.455 nan 8.150 nan 0.000 0.448 352 R N -0.205 120.221 120.500 -0.124 0.000 2.276 352 R HA 0.040 4.380 4.340 0.000 0.000 0.196 352 R C 0.765 177.027 176.300 -0.063 0.000 0.961 352 R CA 1.046 57.107 56.100 -0.065 0.000 1.024 352 R CB 0.041 30.317 30.300 -0.041 0.000 0.940 352 R HN 0.536 nan 8.270 nan 0.000 0.480 353 S N -0.130 115.512 115.700 -0.098 0.000 2.540 353 S HA 0.244 4.714 4.470 0.000 0.000 0.218 353 S C 0.380 174.934 174.600 -0.077 0.000 0.977 353 S CA -0.259 57.894 58.200 -0.079 0.000 0.918 353 S CB 0.479 63.625 63.200 -0.090 0.000 0.806 353 S HN 0.107 nan 8.310 nan 0.000 0.496 354 L N 3.091 124.259 121.223 -0.092 0.000 2.309 354 L HA 0.456 4.796 4.340 0.000 0.000 0.282 354 L C -2.357 174.503 176.870 -0.017 0.000 1.036 354 L CA -2.326 52.474 54.840 -0.066 0.000 0.806 354 L CB 0.683 42.681 42.059 -0.101 0.000 1.220 354 L HN -0.035 nan 8.230 nan 0.000 0.429 355 P HA -0.046 nan 4.420 nan 0.000 0.269 355 P C 0.870 178.191 177.300 0.036 0.000 1.209 355 P CA -0.313 62.814 63.100 0.046 0.000 0.776 355 P CB 0.786 32.533 31.700 0.078 0.000 0.876 356 V N 0.424 120.379 119.914 0.068 0.000 2.439 356 V HA -0.102 4.018 4.120 0.000 0.000 0.253 356 V C 0.569 176.650 176.094 -0.021 0.000 1.074 356 V CA 2.175 64.510 62.300 0.059 0.000 1.076 356 V CB -1.075 30.827 31.823 0.131 0.000 0.664 356 V HN 0.794 nan 8.190 nan 0.000 0.461 357 A N -1.727 121.041 122.820 -0.086 0.000 2.612 357 A HA 0.800 5.120 4.320 0.000 0.000 0.293 357 A C -1.158 176.111 177.584 -0.525 0.000 1.075 357 A CA -0.006 51.771 52.037 -0.433 0.000 0.680 357 A CB 2.075 20.568 19.000 -0.844 0.000 1.279 357 A HN 0.656 nan 8.150 nan 0.000 0.411 358 V N 1.388 120.993 119.914 -0.515 0.000 3.007 358 V HA 0.512 4.632 4.120 0.000 0.000 0.311 358 V C -0.448 175.513 176.094 -0.221 0.000 1.120 358 V CA -0.577 61.588 62.300 -0.225 0.000 0.980 358 V CB 2.102 33.929 31.823 0.007 0.000 1.033 358 V HN 0.959 nan 8.190 nan 0.000 0.429 359 I N 2.037 122.603 120.570 -0.007 0.000 2.882 359 I HA 0.485 4.655 4.170 0.000 0.000 0.286 359 I C 1.564 177.687 176.117 0.010 0.000 1.139 359 I CA 0.479 61.804 61.300 0.042 0.000 1.379 359 I CB 0.355 38.421 38.000 0.110 0.000 1.410 359 I HN 0.693 nan 8.210 nan 0.000 0.594 360 A N 4.685 127.500 122.820 -0.009 0.000 1.852 360 A HA -0.235 4.085 4.320 0.000 0.000 0.217 360 A C 2.416 180.025 177.584 0.042 0.000 1.215 360 A CA 2.868 54.923 52.037 0.030 0.000 0.641 360 A CB -1.529 17.506 19.000 0.058 0.000 0.838 360 A HN 1.145 nan 8.150 nan 0.000 0.450 361 A N -1.335 121.504 122.820 0.031 0.000 2.038 361 A HA -0.306 4.014 4.320 0.000 0.000 0.224 361 A C 1.844 179.414 177.584 -0.023 0.000 1.190 361 A CA 2.201 54.241 52.037 0.005 0.000 0.668 361 A CB -0.643 18.356 19.000 -0.002 0.000 0.820 361 A HN 0.733 nan 8.150 nan 0.000 0.474 362 Q N -0.278 119.507 119.800 -0.025 0.000 2.237 362 Q HA 0.111 4.451 4.340 0.000 0.000 0.252 362 Q C -0.067 175.869 176.000 -0.106 0.000 0.877 362 Q CA -0.029 55.747 55.803 -0.046 0.000 1.011 362 Q CB -0.127 28.605 28.738 -0.010 0.000 1.118 362 Q HN 0.960 nan 8.270 nan 0.000 0.458 363 N N 0.000 118.590 118.700 -0.183 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 52.778 53.050 -0.453 0.000 0.885 363 N CB 0.000 38.079 38.487 -0.679 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667