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 2gph_1_A DATA FIRST_RESID 10 DATA SEQUENCE EMVRGQVFDV GPRYTNLSYI GEGAYGMVCS AYDNLNKVRV AIKKISPFEH DATA SEQUENCE QTYCQRTLRE IKILLRFRHE NIIGINDIIR APTIEQMKDV YIVQDLMETD DATA SEQUENCE LYKLLKCQHL SNDHICYFLY QILRGLKYIH SANVLHRDLK PSNLLLNTTC DATA SEQUENCE DLKICDFGLA RVADPDHDHT GFLTEYVATR WYRAPEIMLN SKGYTKSIDI DATA SEQUENCE WSVGCILAEM LSNRPIFPGK HYLDQLNHIL GILGSPSQED LNCIINLKAR DATA SEQUENCE NYLLSLPHKN KVPWNRLFPN ADSKALDLLD KMLTFNPHKR IEVEQALAHP DATA SEQUENCE YLEQYYDPSD EPIAEAPFKF DMELDDLPKE KLKELIFEET ARFQP 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.666 176.600 0.111 0.000 1.382 10 E CA 0.000 56.474 56.400 0.124 0.000 0.976 10 E CB 0.000 29.758 29.700 0.097 0.000 0.812 11 M N 0.673 120.333 119.600 0.100 0.000 2.800 11 M HA 0.254 4.642 4.480 -0.153 0.000 0.245 11 M C -2.279 174.053 176.300 0.053 0.000 1.158 11 M CA -0.646 54.700 55.300 0.077 0.000 0.810 11 M CB 0.585 33.215 32.600 0.049 0.000 3.019 11 M HN -0.103 nan 8.290 nan 0.000 0.381 12 V N 0.964 120.928 119.914 0.084 0.000 2.448 12 V HA 0.692 4.720 4.120 -0.153 0.000 0.295 12 V C 0.479 176.609 176.094 0.060 0.000 1.025 12 V CA -0.941 61.391 62.300 0.054 0.000 0.859 12 V CB 1.451 33.290 31.823 0.027 0.000 0.988 12 V HN 0.794 nan 8.190 nan 0.000 0.431 13 R N 3.664 124.137 120.500 -0.045 0.000 2.902 13 R HA -0.167 4.081 4.340 -0.153 0.000 0.154 13 R C 1.107 177.410 176.300 0.005 0.000 0.422 13 R CA 1.091 57.145 56.100 -0.077 0.000 0.570 13 R CB -1.974 28.185 30.300 -0.235 0.000 1.534 13 R HN 1.827 nan 8.270 nan 0.000 0.500 14 G N 0.540 109.361 108.800 0.034 0.000 2.882 14 G HA2 -0.265 3.603 3.960 -0.153 0.000 0.198 14 G HA3 -0.265 3.603 3.960 -0.153 0.000 0.198 14 G C -0.285 174.666 174.900 0.085 0.000 1.977 14 G CA 0.116 45.249 45.100 0.056 0.000 1.541 14 G HN 0.754 nan 8.290 nan 0.000 0.567 15 Q N 0.833 120.715 119.800 0.137 0.000 2.814 15 Q HA 0.698 4.946 4.340 -0.153 0.000 0.283 15 Q C 0.030 176.152 176.000 0.205 0.000 1.071 15 Q CA -0.526 55.365 55.803 0.147 0.000 0.849 15 Q CB 1.059 29.872 28.738 0.125 0.000 1.437 15 Q HN 0.867 nan 8.270 nan 0.000 0.492 16 V N 1.687 121.701 119.914 0.168 0.000 2.458 16 V HA 0.043 4.071 4.120 -0.153 0.000 0.287 16 V C -0.259 175.988 176.094 0.255 0.000 1.009 16 V CA 0.467 62.874 62.300 0.179 0.000 1.091 16 V CB -1.249 30.650 31.823 0.126 0.000 0.960 16 V HN 0.639 nan 8.190 nan 0.000 0.476 17 F N 4.806 124.849 119.950 0.155 0.000 2.542 17 F HA 0.327 4.768 4.527 -0.144 0.000 0.323 17 F C 0.519 176.296 175.800 -0.038 0.000 1.411 17 F CA -1.468 56.645 58.000 0.188 0.000 1.124 17 F CB 0.596 39.705 39.000 0.182 0.000 1.331 17 F HN 0.673 nan 8.300 nan 0.000 0.560 18 D N 1.586 121.949 120.400 -0.062 0.000 2.508 18 D HA 0.027 4.575 4.640 -0.153 0.000 0.224 18 D C 0.637 176.729 176.300 -0.346 0.000 1.171 18 D CA -0.110 53.820 54.000 -0.117 0.000 1.006 18 D CB 0.483 41.257 40.800 -0.044 0.000 1.073 18 D HN 0.257 nan 8.370 nan 0.000 0.513 19 V N 0.330 120.108 119.914 -0.227 0.000 3.164 19 V HA 0.480 4.508 4.120 -0.153 0.000 0.388 19 V C 1.301 177.427 176.094 0.053 0.000 1.279 19 V CA -0.100 62.084 62.300 -0.192 0.000 1.426 19 V CB -0.991 30.805 31.823 -0.046 0.000 1.330 19 V HN 0.684 nan 8.190 nan 0.000 0.511 20 G N 2.679 111.471 108.800 -0.014 0.000 2.622 20 G HA2 -0.241 3.627 3.960 -0.153 0.000 0.272 20 G HA3 -0.241 3.627 3.960 -0.153 0.000 0.272 20 G C -1.051 173.866 174.900 0.029 0.000 1.308 20 G CA 0.281 45.390 45.100 0.015 0.000 0.919 20 G HN 0.519 nan 8.290 nan 0.000 0.565 21 P HA 0.098 nan 4.420 nan 0.000 0.226 21 P C 1.771 179.034 177.300 -0.060 0.000 1.161 21 P CA 1.203 64.296 63.100 -0.012 0.000 0.804 21 P CB -0.010 31.680 31.700 -0.016 0.000 0.829 22 R N -0.675 119.735 120.500 -0.150 0.000 2.091 22 R HA -0.109 4.139 4.340 -0.153 0.000 0.238 22 R C -0.024 175.966 176.300 -0.517 0.000 1.136 22 R CA 1.239 57.107 56.100 -0.387 0.000 0.959 22 R CB -0.331 29.612 30.300 -0.595 0.000 0.856 22 R HN 0.138 nan 8.270 nan 0.000 0.437 23 Y N 0.340 120.639 120.300 -0.001 0.000 2.335 23 Y HA 0.322 4.779 4.550 -0.154 0.000 0.338 23 Y C 0.288 176.221 175.900 0.055 0.000 0.977 23 Y CA -0.515 57.596 58.100 0.019 0.000 1.114 23 Y CB 2.012 40.477 38.460 0.008 0.000 1.182 23 Y HN 0.064 nan 8.280 nan 0.000 0.463 24 T N -1.704 112.986 114.554 0.226 0.000 2.696 24 T HA 0.390 4.648 4.350 -0.153 0.000 0.291 24 T C -0.334 174.470 174.700 0.173 0.000 1.095 24 T CA -1.174 61.027 62.100 0.169 0.000 1.026 24 T CB 1.391 70.338 68.868 0.130 0.000 1.390 24 T HN 0.688 nan 8.240 nan 0.000 0.513 25 N N -0.052 118.712 118.700 0.107 0.000 2.758 25 N HA -0.122 4.526 4.740 -0.153 0.000 0.248 25 N C -0.990 174.562 175.510 0.071 0.000 1.076 25 N CA 0.011 53.106 53.050 0.076 0.000 0.696 25 N CB -1.114 37.422 38.487 0.080 0.000 0.979 25 N HN 0.490 nan 8.380 nan 0.000 0.550 26 L N 1.234 122.489 121.223 0.054 0.000 2.678 26 L HA 0.074 4.322 4.340 -0.153 0.000 0.276 26 L C 1.115 177.977 176.870 -0.014 0.000 1.142 26 L CA 1.022 55.866 54.840 0.006 0.000 0.961 26 L CB 0.533 42.581 42.059 -0.018 0.000 1.291 26 L HN 0.192 nan 8.230 nan 0.000 0.476 27 S N 3.467 119.159 115.700 -0.014 0.000 2.713 27 S HA 0.486 4.864 4.470 -0.153 0.000 0.283 27 S C -0.806 173.794 174.600 0.000 0.000 1.161 27 S CA -0.496 57.711 58.200 0.011 0.000 0.999 27 S CB 0.707 63.919 63.200 0.020 0.000 1.039 27 S HN 0.385 nan 8.310 nan 0.000 0.548 28 Y N 2.297 122.546 120.300 -0.085 0.000 2.341 28 Y HA 0.630 5.088 4.550 -0.154 0.000 0.337 28 Y C -0.212 175.654 175.900 -0.057 0.000 1.014 28 Y CA -0.634 57.407 58.100 -0.098 0.000 1.111 28 Y CB 0.532 38.948 38.460 -0.073 0.000 1.194 28 Y HN 0.600 nan 8.280 nan 0.000 0.462 29 I N 3.069 123.290 120.570 -0.581 0.000 3.709 29 I HA 0.576 4.654 4.170 -0.153 0.000 0.274 29 I C 0.508 176.353 176.117 -0.454 0.000 1.240 29 I CA -1.564 59.517 61.300 -0.365 0.000 1.076 29 I CB 1.033 38.895 38.000 -0.230 0.000 1.389 29 I HN 0.727 nan 8.210 nan 0.000 0.529 30 G N 0.921 109.595 108.800 -0.211 0.000 2.353 30 G HA2 0.253 4.121 3.960 -0.153 0.000 0.284 30 G HA3 0.253 4.121 3.960 -0.153 0.000 0.284 30 G C -0.309 174.513 174.900 -0.130 0.000 1.172 30 G CA -0.306 44.717 45.100 -0.129 0.000 0.854 30 G HN 0.451 nan 8.290 nan 0.000 0.485 31 E N 1.074 121.218 120.200 -0.094 0.000 2.568 31 E HA -0.001 4.257 4.350 -0.153 0.000 0.262 31 E C 1.106 177.668 176.600 -0.063 0.000 0.961 31 E CA 0.732 57.095 56.400 -0.063 0.000 0.945 31 E CB 1.255 30.942 29.700 -0.023 0.000 0.924 31 E HN 0.510 nan 8.360 nan 0.000 0.467 32 G N 1.508 110.285 108.800 -0.037 0.000 2.571 32 G HA2 0.338 4.206 3.960 -0.153 0.000 0.225 32 G HA3 0.338 4.206 3.960 -0.153 0.000 0.225 32 G C 0.581 175.436 174.900 -0.074 0.000 1.731 32 G CA 0.834 45.918 45.100 -0.026 0.000 0.858 32 G HN 0.588 nan 8.290 nan 0.000 0.611 33 A N -2.398 120.369 122.820 -0.089 0.000 2.461 33 A HA 0.305 4.533 4.320 -0.153 0.000 0.149 33 A C 1.312 178.672 177.584 -0.373 0.000 1.814 33 A CA 0.120 51.999 52.037 -0.264 0.000 1.337 33 A CB -0.416 18.331 19.000 -0.421 0.000 1.556 33 A HN 0.251 nan 8.150 nan 0.000 0.392 34 Y N 0.707 120.954 120.300 -0.088 0.000 2.511 34 Y HA 0.430 4.888 4.550 -0.154 0.000 0.279 34 Y C 1.717 177.616 175.900 -0.001 0.000 1.157 34 Y CA 1.010 59.058 58.100 -0.087 0.000 1.300 34 Y CB 0.572 38.977 38.460 -0.092 0.000 1.052 34 Y HN 0.710 nan 8.280 nan 0.000 0.529 35 G N -0.262 108.610 108.800 0.120 0.000 2.240 35 G HA2 -0.101 3.767 3.960 -0.153 0.000 0.199 35 G HA3 -0.101 3.767 3.960 -0.153 0.000 0.199 35 G C -1.030 173.938 174.900 0.113 0.000 1.342 35 G CA -0.731 44.436 45.100 0.112 0.000 1.145 35 G HN -0.049 nan 8.290 nan 0.000 0.477 36 M N 1.083 120.779 119.600 0.160 0.000 2.200 36 M HA 0.579 4.967 4.480 -0.153 0.000 0.355 36 M C -0.645 175.786 176.300 0.219 0.000 1.283 36 M CA -0.234 55.200 55.300 0.223 0.000 1.124 36 M CB 0.816 33.655 32.600 0.398 0.000 1.625 36 M HN 0.396 nan 8.290 nan 0.000 0.463 37 V N 5.396 125.307 119.914 -0.005 0.000 2.540 37 V HA 0.480 4.508 4.120 -0.153 0.000 0.302 37 V C -0.627 175.293 176.094 -0.290 0.000 1.035 37 V CA -0.671 61.595 62.300 -0.057 0.000 0.873 37 V CB 1.596 33.359 31.823 -0.099 0.000 0.992 37 V HN 1.028 nan 8.190 nan 0.000 0.428 38 C N 2.698 121.853 119.300 -0.243 0.000 2.771 38 C HA 0.861 5.230 4.460 -0.153 0.000 0.333 38 C C 0.533 175.421 174.990 -0.169 0.000 1.267 38 C CA -0.668 58.140 59.018 -0.350 0.000 1.721 38 C CB 2.108 29.440 27.740 -0.681 0.000 2.222 38 C HN 0.944 nan 8.230 nan 0.000 0.485 39 S N 0.753 116.379 115.700 -0.123 0.000 2.681 39 S HA 0.949 5.327 4.470 -0.153 0.000 0.299 39 S C -0.645 173.952 174.600 -0.004 0.000 1.113 39 S CA -0.004 58.170 58.200 -0.044 0.000 1.013 39 S CB 1.726 64.916 63.200 -0.018 0.000 1.076 39 S HN 1.750 nan 8.310 nan 0.000 0.534 40 A N 0.523 123.377 122.820 0.057 0.000 2.564 40 A HA 0.629 4.857 4.320 -0.153 0.000 0.291 40 A C -2.203 175.516 177.584 0.226 0.000 1.102 40 A CA -0.728 51.390 52.037 0.135 0.000 0.660 40 A CB 0.423 19.508 19.000 0.142 0.000 1.283 40 A HN 1.105 nan 8.150 nan 0.000 0.430 41 Y N 1.219 121.597 120.300 0.130 0.000 2.331 41 Y HA 0.514 4.972 4.550 -0.153 0.000 0.338 41 Y C -0.398 175.588 175.900 0.143 0.000 0.992 41 Y CA -0.737 57.428 58.100 0.109 0.000 1.121 41 Y CB 1.315 39.809 38.460 0.057 0.000 1.184 41 Y HN 0.644 nan 8.280 nan 0.000 0.469 42 D N 5.176 125.299 120.400 -0.462 0.000 2.441 42 D HA 0.071 4.619 4.640 -0.153 0.000 0.221 42 D C 0.184 176.067 176.300 -0.693 0.000 1.156 42 D CA 0.142 53.893 54.000 -0.416 0.000 0.896 42 D CB 0.343 41.045 40.800 -0.164 0.000 1.028 42 D HN 0.683 nan 8.370 nan 0.000 0.509 43 N N 3.373 121.790 118.700 -0.472 0.000 2.573 43 N HA -0.093 4.555 4.740 -0.153 0.000 0.187 43 N C 1.348 176.739 175.510 -0.199 0.000 1.107 43 N CA 0.140 53.048 53.050 -0.236 0.000 0.918 43 N CB 0.626 39.081 38.487 -0.052 0.000 0.966 43 N HN 0.552 nan 8.380 nan 0.000 0.448 44 L N 0.316 121.383 121.223 -0.260 0.000 2.189 44 L HA 0.105 4.353 4.340 -0.153 0.000 0.199 44 L C 1.025 177.817 176.870 -0.129 0.000 1.074 44 L CA 0.802 55.543 54.840 -0.165 0.000 0.783 44 L CB 0.023 41.981 42.059 -0.167 0.000 0.955 44 L HN -0.022 nan 8.230 nan 0.000 0.460 45 N N 0.582 119.191 118.700 -0.151 0.000 2.398 45 N HA -0.040 4.608 4.740 -0.153 0.000 0.188 45 N C -0.273 175.163 175.510 -0.122 0.000 1.122 45 N CA 0.158 53.149 53.050 -0.098 0.000 0.866 45 N CB 0.250 38.702 38.487 -0.058 0.000 0.970 45 N HN 0.112 nan 8.380 nan 0.000 0.462 46 K N 0.122 120.384 120.400 -0.229 0.000 3.419 46 K HA -0.125 4.103 4.320 -0.153 0.000 0.272 46 K C -0.605 175.905 176.600 -0.149 0.000 0.973 46 K CA 0.399 56.556 56.287 -0.216 0.000 0.749 46 K CB -2.287 30.222 32.500 0.014 0.000 1.403 46 K HN 0.223 nan 8.250 nan 0.000 0.456 47 V N -3.230 116.490 119.914 -0.324 0.000 3.147 47 V HA 0.547 4.575 4.120 -0.153 0.000 0.299 47 V C 0.226 176.274 176.094 -0.076 0.000 1.302 47 V CA -1.416 60.844 62.300 -0.067 0.000 1.015 47 V CB 2.228 34.041 31.823 -0.015 0.000 1.086 47 V HN 0.204 nan 8.190 nan 0.000 0.437 48 R N 1.089 121.654 120.500 0.109 0.000 2.490 48 R HA 0.734 4.982 4.340 -0.153 0.000 0.280 48 R C -0.192 176.150 176.300 0.070 0.000 1.077 48 R CA 0.084 56.268 56.100 0.139 0.000 1.065 48 R CB 1.680 32.073 30.300 0.155 0.000 1.003 48 R HN 1.044 nan 8.270 nan 0.000 0.470 49 V N -1.705 118.249 119.914 0.067 0.000 3.105 49 V HA 0.922 4.950 4.120 -0.153 0.000 0.311 49 V C -0.782 175.313 176.094 0.003 0.000 1.282 49 V CA -1.189 61.129 62.300 0.030 0.000 1.065 49 V CB 1.837 33.677 31.823 0.028 0.000 1.136 49 V HN 0.787 nan 8.190 nan 0.000 0.469 50 A N 0.624 123.427 122.820 -0.029 0.000 2.355 50 A HA 0.933 5.161 4.320 -0.153 0.000 0.317 50 A C -0.857 176.692 177.584 -0.059 0.000 1.094 50 A CA -0.682 51.332 52.037 -0.037 0.000 0.764 50 A CB 0.974 19.957 19.000 -0.028 0.000 1.230 50 A HN 0.877 nan 8.150 nan 0.000 0.448 51 I N 1.515 122.072 120.570 -0.022 0.000 2.533 51 I HA 0.394 4.472 4.170 -0.153 0.000 0.290 51 I C -0.341 175.886 176.117 0.182 0.000 1.056 51 I CA -0.544 60.783 61.300 0.045 0.000 1.057 51 I CB 2.351 40.409 38.000 0.095 0.000 1.240 51 I HN 0.725 nan 8.210 nan 0.000 0.423 52 K N 6.658 127.134 120.400 0.126 0.000 2.307 52 K HA 0.410 4.638 4.320 -0.153 0.000 0.263 52 K C -0.873 175.725 176.600 -0.004 0.000 0.973 52 K CA -0.722 55.631 56.287 0.111 0.000 0.846 52 K CB 1.749 34.252 32.500 0.004 0.000 1.100 52 K HN 0.528 nan 8.250 nan 0.000 0.438 53 K N 5.665 126.040 120.400 -0.042 0.000 2.201 53 K HA 0.346 4.574 4.320 -0.153 0.000 0.278 53 K C -0.897 175.516 176.600 -0.311 0.000 1.027 53 K CA -0.484 55.480 56.287 -0.539 0.000 0.909 53 K CB 0.676 32.716 32.500 -0.766 0.000 1.062 53 K HN 0.574 nan 8.250 nan 0.000 0.465 54 I N 1.830 122.166 120.570 -0.391 0.000 2.785 54 I HA 0.264 4.342 4.170 -0.153 0.000 0.302 54 I C -0.763 175.225 176.117 -0.216 0.000 1.069 54 I CA -0.927 60.255 61.300 -0.197 0.000 1.045 54 I CB 2.453 40.348 38.000 -0.175 0.000 1.236 54 I HN 0.567 nan 8.210 nan 0.000 0.429 55 S N 4.318 119.926 115.700 -0.153 0.000 2.592 55 S HA 0.250 4.628 4.470 -0.153 0.000 0.151 55 S C -2.256 172.213 174.600 -0.220 0.000 1.280 55 S CA -0.409 57.693 58.200 -0.163 0.000 1.187 55 S CB 0.928 64.080 63.200 -0.080 0.000 1.471 55 S HN 0.612 nan 8.310 nan 0.000 0.409 56 P HA 0.367 nan 4.420 nan 0.000 0.291 56 P C 0.360 177.498 177.300 -0.271 0.000 1.388 56 P CA -0.248 62.692 63.100 -0.267 0.000 1.061 56 P CB -0.109 31.549 31.700 -0.070 0.000 1.534 57 F N 1.282 121.267 119.950 0.058 0.000 2.494 57 F HA -0.001 4.549 4.527 0.039 0.000 0.298 57 F C 2.069 177.862 175.800 -0.011 0.000 1.106 57 F CA 0.893 58.910 58.000 0.030 0.000 1.452 57 F CB -0.687 38.320 39.000 0.011 0.000 1.085 57 F HN -0.006 nan 8.300 nan 0.000 0.569 58 E N -1.191 119.051 120.200 0.069 0.000 2.447 58 E HA 0.009 4.267 4.350 -0.153 0.000 0.195 58 E C -0.240 176.149 176.600 -0.351 0.000 1.028 58 E CA 0.335 56.661 56.400 -0.123 0.000 0.876 58 E CB 0.024 29.609 29.700 -0.191 0.000 0.885 58 E HN 0.420 nan 8.360 nan 0.000 0.500 59 H N 0.294 119.338 119.070 -0.042 0.000 2.587 59 H HA 0.062 4.524 4.556 -0.157 0.000 0.325 59 H C 0.890 176.249 175.328 0.052 0.000 1.012 59 H CA -0.396 55.644 56.048 -0.014 0.000 1.213 59 H CB 1.723 31.443 29.762 -0.070 0.000 1.431 59 H HN -0.127 nan 8.280 nan 0.000 0.492 60 Q N 2.281 122.153 119.800 0.119 0.000 2.133 60 Q HA -0.214 4.034 4.340 -0.153 0.000 0.208 60 Q C 1.748 177.826 176.000 0.130 0.000 0.991 60 Q CA 2.816 58.680 55.803 0.102 0.000 0.867 60 Q CB -0.320 28.457 28.738 0.064 0.000 0.911 60 Q HN 0.797 nan 8.270 nan 0.000 0.417 61 T N -2.950 111.704 114.554 0.167 0.000 2.942 61 T HA -0.071 4.187 4.350 -0.153 0.000 0.265 61 T C 1.588 176.380 174.700 0.154 0.000 1.062 61 T CA 0.885 63.071 62.100 0.143 0.000 1.139 61 T CB -0.625 68.318 68.868 0.125 0.000 0.883 61 T HN 0.345 nan 8.240 nan 0.000 0.468 62 Y N 0.914 121.234 120.300 0.033 0.000 2.242 62 Y HA 0.031 4.485 4.550 -0.161 0.000 0.291 62 Y C 3.010 178.904 175.900 -0.010 0.000 1.137 62 Y CA 0.124 58.221 58.100 -0.006 0.000 1.181 62 Y CB -0.693 37.740 38.460 -0.044 0.000 0.989 62 Y HN 0.327 nan 8.280 nan 0.000 0.527 63 C N -0.632 118.758 119.300 0.151 0.000 2.446 63 C HA -0.194 4.174 4.460 -0.153 0.000 0.277 63 C C 2.674 177.708 174.990 0.073 0.000 1.275 63 C CA 0.965 60.023 59.018 0.067 0.000 1.727 63 C CB -0.981 26.819 27.740 0.100 0.000 2.010 63 C HN 0.561 nan 8.230 nan 0.000 0.486 64 Q N 0.220 120.069 119.800 0.081 0.000 2.061 64 Q HA -0.196 4.052 4.340 -0.153 0.000 0.204 64 Q C 2.463 178.498 176.000 0.058 0.000 0.984 64 Q CA 1.624 57.466 55.803 0.066 0.000 0.846 64 Q CB -0.194 28.584 28.738 0.067 0.000 0.902 64 Q HN 0.650 nan 8.270 nan 0.000 0.421 65 R N -0.425 120.112 120.500 0.062 0.000 2.092 65 R HA -0.072 4.176 4.340 -0.153 0.000 0.231 65 R C 2.368 178.752 176.300 0.140 0.000 1.119 65 R CA 1.612 57.765 56.100 0.089 0.000 0.970 65 R CB -0.353 29.966 30.300 0.033 0.000 0.864 65 R HN 0.222 nan 8.270 nan 0.000 0.440 66 T N 1.790 116.409 114.554 0.107 0.000 2.746 66 T HA -0.121 4.137 4.350 -0.153 0.000 0.267 66 T C 1.705 176.383 174.700 -0.036 0.000 1.039 66 T CA 1.048 63.144 62.100 -0.007 0.000 1.142 66 T CB -0.198 68.639 68.868 -0.052 0.000 0.866 66 T HN 0.070 nan 8.240 nan 0.000 0.444 67 L N 1.150 122.378 121.223 0.009 0.000 2.056 67 L HA 0.044 4.292 4.340 -0.153 0.000 0.207 67 L C 2.414 179.269 176.870 -0.025 0.000 1.078 67 L CA 1.636 56.480 54.840 0.007 0.000 0.749 67 L CB -0.503 41.578 42.059 0.036 0.000 0.901 67 L HN 0.060 nan 8.230 nan 0.000 0.433 68 R N -0.448 120.042 120.500 -0.016 0.000 2.070 68 R HA -0.215 4.033 4.340 -0.153 0.000 0.233 68 R C 2.210 178.467 176.300 -0.073 0.000 1.137 68 R CA 1.590 57.663 56.100 -0.045 0.000 0.945 68 R CB -0.408 29.887 30.300 -0.009 0.000 0.845 68 R HN 0.497 nan 8.270 nan 0.000 0.430 69 E N 1.046 121.227 120.200 -0.032 0.000 2.070 69 E HA -0.213 4.045 4.350 -0.153 0.000 0.197 69 E C 1.752 178.270 176.600 -0.136 0.000 1.004 69 E CA 1.594 57.962 56.400 -0.053 0.000 0.805 69 E CB -0.185 29.459 29.700 -0.093 0.000 0.744 69 E HN 0.320 nan 8.360 nan 0.000 0.451 70 I N 0.216 120.711 120.570 -0.126 0.000 2.286 70 I HA -0.220 3.858 4.170 -0.153 0.000 0.245 70 I C 2.400 178.460 176.117 -0.096 0.000 1.104 70 I CA 1.197 62.434 61.300 -0.104 0.000 1.397 70 I CB -0.213 37.748 38.000 -0.065 0.000 1.072 70 I HN 0.071 nan 8.210 nan 0.000 0.417 71 K N 0.706 121.042 120.400 -0.106 0.000 2.097 71 K HA -0.133 4.095 4.320 -0.153 0.000 0.206 71 K C 2.032 178.504 176.600 -0.213 0.000 1.049 71 K CA 1.424 57.638 56.287 -0.121 0.000 0.933 71 K CB -0.124 32.295 32.500 -0.135 0.000 0.717 71 K HN 0.307 nan 8.250 nan 0.000 0.442 72 I N 0.749 121.114 120.570 -0.341 0.000 2.277 72 I HA -0.215 3.863 4.170 -0.153 0.000 0.243 72 I C 2.140 177.867 176.117 -0.650 0.000 1.094 72 I CA 0.893 61.828 61.300 -0.609 0.000 1.393 72 I CB -0.130 37.441 38.000 -0.716 0.000 1.078 72 I HN 0.068 nan 8.210 nan 0.000 0.417 73 L N -0.022 120.921 121.223 -0.466 0.000 2.131 73 L HA -0.202 4.046 4.340 -0.153 0.000 0.210 73 L C 2.449 179.266 176.870 -0.089 0.000 1.092 73 L CA 0.732 55.383 54.840 -0.315 0.000 0.759 73 L CB -0.365 41.558 42.059 -0.226 0.000 0.903 73 L HN 0.277 nan 8.230 nan 0.000 0.435 74 L N -0.186 121.009 121.223 -0.047 0.000 2.131 74 L HA -0.154 4.094 4.340 -0.153 0.000 0.210 74 L C 2.407 179.338 176.870 0.102 0.000 1.092 74 L CA 1.708 56.586 54.840 0.063 0.000 0.759 74 L CB -0.707 41.401 42.059 0.081 0.000 0.903 74 L HN 0.179 nan 8.230 nan 0.000 0.435 75 R N -2.397 118.169 120.500 0.110 0.000 2.334 75 R HA 0.094 4.342 4.340 -0.153 0.000 0.216 75 R C -0.289 176.294 176.300 0.471 0.000 0.905 75 R CA -0.253 56.000 56.100 0.254 0.000 1.064 75 R CB 0.283 30.794 30.300 0.352 0.000 1.046 75 R HN 0.005 nan 8.270 nan 0.000 0.508 76 F N 0.884 120.924 119.950 0.151 0.000 2.425 76 F HA 0.455 4.894 4.527 -0.147 0.000 0.331 76 F C 0.372 176.236 175.800 0.107 0.000 1.085 76 F CA -1.600 56.532 58.000 0.221 0.000 1.028 76 F CB 1.252 40.339 39.000 0.145 0.000 1.177 76 F HN -0.234 nan 8.300 nan 0.000 0.487 77 R N 2.648 123.267 120.500 0.197 0.000 2.631 77 R HA 0.375 4.623 4.340 -0.153 0.000 0.289 77 R C -2.105 174.046 176.300 -0.249 0.000 1.303 77 R CA -0.490 55.617 56.100 0.012 0.000 0.989 77 R CB 0.849 31.183 30.300 0.057 0.000 1.208 77 R HN 0.923 nan 8.270 nan 0.000 0.461 78 H N 0.758 119.594 119.070 -0.391 0.000 3.085 78 H HA 0.082 4.545 4.556 -0.154 0.000 0.356 78 H C 0.199 175.376 175.328 -0.252 0.000 1.178 78 H CA -0.472 55.273 56.048 -0.505 0.000 1.214 78 H CB 2.101 31.274 29.762 -0.982 0.000 1.881 78 H HN 0.627 nan 8.280 nan 0.000 0.538 79 E N 2.448 122.359 120.200 -0.481 0.000 2.171 79 E HA -0.207 4.051 4.350 -0.153 0.000 0.197 79 E C -0.006 176.589 176.600 -0.007 0.000 0.997 79 E CA 1.736 58.005 56.400 -0.218 0.000 0.810 79 E CB 0.096 29.625 29.700 -0.285 0.000 0.738 79 E HN 0.689 nan 8.360 nan 0.000 0.467 80 N N -0.336 118.522 118.700 0.263 0.000 2.320 80 N HA 0.254 4.902 4.740 -0.153 0.000 0.237 80 N C -0.979 174.602 175.510 0.117 0.000 1.129 80 N CA -0.075 53.072 53.050 0.161 0.000 0.854 80 N CB 0.859 39.407 38.487 0.102 0.000 1.083 80 N HN 0.041 nan 8.380 nan 0.000 0.504 81 I N 0.752 121.397 120.570 0.127 0.000 2.499 81 I HA 0.273 4.351 4.170 -0.153 0.000 0.288 81 I C -0.633 175.549 176.117 0.108 0.000 1.048 81 I CA -1.162 60.218 61.300 0.134 0.000 1.062 81 I CB 2.022 40.093 38.000 0.119 0.000 1.238 81 I HN -0.054 nan 8.210 nan 0.000 0.426 82 I N 4.986 125.635 120.570 0.132 0.000 2.752 82 I HA 0.283 4.361 4.170 -0.153 0.000 0.287 82 I C 0.727 176.880 176.117 0.060 0.000 1.188 82 I CA 0.911 62.262 61.300 0.086 0.000 1.427 82 I CB 0.702 38.760 38.000 0.097 0.000 1.365 82 I HN 0.629 nan 8.210 nan 0.000 0.585 83 G N 6.892 115.714 108.800 0.037 0.000 2.597 83 G HA2 0.631 4.499 3.960 -0.153 0.000 0.317 83 G HA3 0.631 4.499 3.960 -0.153 0.000 0.317 83 G C -0.960 173.945 174.900 0.008 0.000 1.230 83 G CA -0.758 44.360 45.100 0.030 0.000 0.996 83 G HN 0.585 nan 8.290 nan 0.000 0.490 84 I N 0.831 121.409 120.570 0.013 0.000 2.330 84 I HA 0.170 4.248 4.170 -0.153 0.000 0.289 84 I C 0.691 176.813 176.117 0.010 0.000 1.001 84 I CA -0.386 60.894 61.300 -0.032 0.000 1.193 84 I CB 1.684 39.646 38.000 -0.063 0.000 1.345 84 I HN 0.635 nan 8.210 nan 0.000 0.461 85 N N 3.518 122.199 118.700 -0.031 0.000 2.333 85 N HA -0.027 4.621 4.740 -0.153 0.000 0.178 85 N C -0.137 175.370 175.510 -0.005 0.000 1.018 85 N CA 0.423 53.489 53.050 0.028 0.000 0.882 85 N CB 0.305 38.807 38.487 0.025 0.000 0.984 85 N HN 0.573 nan 8.380 nan 0.000 0.434 86 D N -0.783 119.440 120.400 -0.295 0.000 2.694 86 D HA 0.359 4.907 4.640 -0.153 0.000 0.260 86 D C -1.908 173.911 176.300 -0.802 0.000 1.250 86 D CA -0.517 53.120 54.000 -0.604 0.000 0.763 86 D CB 1.408 42.169 40.800 -0.066 0.000 1.311 86 D HN -0.157 nan 8.370 nan 0.000 0.420 87 I N 2.207 122.211 120.570 -0.942 0.000 2.512 87 I HA 0.402 4.480 4.170 -0.153 0.000 0.287 87 I C -0.515 175.508 176.117 -0.157 0.000 1.069 87 I CA -0.714 60.293 61.300 -0.489 0.000 1.056 87 I CB 1.804 39.515 38.000 -0.481 0.000 1.229 87 I HN 0.299 nan 8.210 nan 0.000 0.429 88 I N 6.795 127.348 120.570 -0.029 0.000 2.321 88 I HA 0.483 4.561 4.170 -0.153 0.000 0.291 88 I C -0.158 176.051 176.117 0.152 0.000 0.998 88 I CA -0.455 60.886 61.300 0.068 0.000 1.227 88 I CB 1.205 39.225 38.000 0.033 0.000 1.368 88 I HN 0.631 nan 8.210 nan 0.000 0.466 89 R N 5.244 125.819 120.500 0.124 0.000 2.734 89 R HA 0.815 5.063 4.340 -0.153 0.000 0.271 89 R C -1.207 175.168 176.300 0.125 0.000 1.021 89 R CA -0.782 55.407 56.100 0.149 0.000 0.893 89 R CB 0.714 31.097 30.300 0.138 0.000 1.244 89 R HN 0.518 nan 8.270 nan 0.000 0.464 90 A N 1.659 124.559 122.820 0.135 0.000 2.466 90 A HA 0.342 4.570 4.320 -0.153 0.000 0.238 90 A C -1.570 176.104 177.584 0.150 0.000 1.074 90 A CA -1.045 51.062 52.037 0.117 0.000 0.774 90 A CB -0.426 18.629 19.000 0.093 0.000 1.015 90 A HN 0.750 nan 8.150 nan 0.000 0.498 91 P HA -0.076 nan 4.420 nan 0.000 0.216 91 P C 0.582 178.024 177.300 0.238 0.000 1.153 91 P CA 2.101 65.284 63.100 0.137 0.000 0.858 91 P CB -0.032 31.719 31.700 0.085 0.000 0.789 92 T N -4.456 110.204 114.554 0.176 0.000 2.887 92 T HA 0.370 4.628 4.350 -0.153 0.000 0.288 92 T C 0.898 175.524 174.700 -0.123 0.000 1.021 92 T CA -0.857 61.295 62.100 0.087 0.000 1.000 92 T CB 1.149 70.006 68.868 -0.017 0.000 1.034 92 T HN -0.145 nan 8.240 nan 0.000 0.467 93 I N 0.573 120.722 120.570 -0.701 0.000 2.479 93 I HA -0.230 3.848 4.170 -0.153 0.000 0.258 93 I C 1.934 177.809 176.117 -0.402 0.000 1.165 93 I CA 1.679 62.470 61.300 -0.850 0.000 1.422 93 I CB 0.068 37.404 38.000 -1.106 0.000 1.087 93 I HN 0.746 nan 8.210 nan 0.000 0.441 94 E N 0.185 120.223 120.200 -0.270 0.000 2.112 94 E HA -0.185 4.073 4.350 -0.153 0.000 0.190 94 E C 2.052 178.578 176.600 -0.123 0.000 0.979 94 E CA 0.982 57.276 56.400 -0.176 0.000 0.814 94 E CB -0.053 29.571 29.700 -0.126 0.000 0.762 94 E HN 0.588 nan 8.360 nan 0.000 0.460 95 Q N -0.317 119.433 119.800 -0.083 0.000 2.389 95 Q HA 0.106 4.354 4.340 -0.153 0.000 0.204 95 Q C 0.557 176.541 176.000 -0.027 0.000 0.944 95 Q CA 0.049 55.832 55.803 -0.034 0.000 0.908 95 Q CB 0.083 28.823 28.738 0.003 0.000 1.002 95 Q HN 0.259 nan 8.270 nan 0.000 0.493 96 M N 2.418 121.977 119.600 -0.069 0.000 2.292 96 M HA 0.009 4.397 4.480 -0.153 0.000 0.342 96 M C 0.499 176.698 176.300 -0.169 0.000 1.538 96 M CA 0.473 55.728 55.300 -0.075 0.000 1.163 96 M CB 0.289 32.838 32.600 -0.084 0.000 1.823 96 M HN 0.037 nan 8.290 nan 0.000 0.462 97 K N 2.922 123.345 120.400 0.038 0.000 2.462 97 K HA 0.282 4.510 4.320 -0.153 0.000 0.201 97 K C -0.468 176.367 176.600 0.392 0.000 1.268 97 K CA -0.260 56.139 56.287 0.187 0.000 0.933 97 K CB 0.566 33.132 32.500 0.111 0.000 1.162 97 K HN 0.514 nan 8.250 nan 0.000 0.527 98 D N 0.899 121.434 120.400 0.224 0.000 2.467 98 D HA 0.425 4.973 4.640 -0.153 0.000 0.245 98 D C -0.917 175.418 176.300 0.057 0.000 1.038 98 D CA -0.678 53.355 54.000 0.055 0.000 1.038 98 D CB 2.741 43.445 40.800 -0.160 0.000 1.278 98 D HN -0.113 nan 8.370 nan 0.000 0.564 99 V N 1.246 121.042 119.914 -0.196 0.000 2.711 99 V HA 0.197 4.225 4.120 -0.153 0.000 0.304 99 V C -1.573 174.312 176.094 -0.347 0.000 1.097 99 V CA -0.814 61.417 62.300 -0.114 0.000 0.906 99 V CB 1.436 33.250 31.823 -0.014 0.000 1.015 99 V HN 0.424 nan 8.190 nan 0.000 0.427 100 Y N 4.556 124.776 120.300 -0.133 0.000 2.331 100 Y HA 0.654 5.111 4.550 -0.155 0.000 0.338 100 Y C 0.216 175.998 175.900 -0.196 0.000 0.976 100 Y CA -0.751 57.239 58.100 -0.183 0.000 1.137 100 Y CB 1.512 39.849 38.460 -0.205 0.000 1.172 100 Y HN 0.458 nan 8.280 nan 0.000 0.478 101 I N 4.561 125.078 120.570 -0.088 0.000 2.339 101 I HA 0.338 4.416 4.170 -0.153 0.000 0.290 101 I C -0.766 175.261 176.117 -0.151 0.000 0.994 101 I CA -0.892 60.311 61.300 -0.162 0.000 1.191 101 I CB 1.084 38.964 38.000 -0.200 0.000 1.343 101 I HN 0.259 nan 8.210 nan 0.000 0.458 102 V N 6.887 126.673 119.914 -0.213 0.000 2.439 102 V HA 0.418 4.446 4.120 -0.153 0.000 0.282 102 V C -0.034 175.974 176.094 -0.143 0.000 1.039 102 V CA -0.407 61.760 62.300 -0.221 0.000 0.913 102 V CB 1.264 32.887 31.823 -0.334 0.000 0.983 102 V HN 0.757 nan 8.190 nan 0.000 0.460 103 Q N 1.501 121.244 119.800 -0.095 0.000 2.615 103 Q HA 0.426 4.674 4.340 -0.153 0.000 0.298 103 Q C -1.484 174.502 176.000 -0.023 0.000 1.023 103 Q CA -1.155 54.619 55.803 -0.048 0.000 0.768 103 Q CB 1.800 30.516 28.738 -0.037 0.000 1.500 103 Q HN 0.606 nan 8.270 nan 0.000 0.441 104 D N 1.704 122.103 120.400 -0.003 0.000 2.424 104 D HA 0.037 4.585 4.640 -0.153 0.000 0.244 104 D C -0.442 175.862 176.300 0.006 0.000 1.134 104 D CA 0.058 54.062 54.000 0.008 0.000 0.881 104 D CB 0.662 41.471 40.800 0.015 0.000 1.191 104 D HN 0.238 nan 8.370 nan 0.000 0.445 105 L N 3.541 124.771 121.223 0.012 0.000 2.410 105 L HA 0.125 4.373 4.340 -0.153 0.000 0.273 105 L C -0.698 176.181 176.870 0.014 0.000 1.152 105 L CA 0.281 55.128 54.840 0.011 0.000 0.855 105 L CB 0.342 42.414 42.059 0.023 0.000 1.129 105 L HN 0.280 nan 8.230 nan 0.000 0.463 106 M N 4.058 123.663 119.600 0.008 0.000 2.321 106 M HA 0.199 4.587 4.480 -0.153 0.000 0.315 106 M C 0.744 177.050 176.300 0.009 0.000 1.052 106 M CA -0.528 54.778 55.300 0.010 0.000 0.936 106 M CB 1.549 34.151 32.600 0.003 0.000 1.639 106 M HN 0.513 nan 8.290 nan 0.000 0.433 107 E N 1.595 121.806 120.200 0.018 0.000 2.085 107 E HA -0.092 4.166 4.350 -0.153 0.000 0.194 107 E C 0.632 177.242 176.600 0.017 0.000 0.994 107 E CA 1.396 57.809 56.400 0.023 0.000 0.801 107 E CB 0.436 30.157 29.700 0.035 0.000 0.743 107 E HN 0.774 nan 8.360 nan 0.000 0.453 108 T N -1.970 112.589 114.554 0.009 0.000 2.649 108 T HA 0.385 4.643 4.350 -0.153 0.000 0.305 108 T C -2.102 172.587 174.700 -0.018 0.000 1.409 108 T CA -0.321 61.782 62.100 0.005 0.000 1.021 108 T CB 0.616 69.494 68.868 0.016 0.000 1.726 108 T HN 0.148 nan 8.240 nan 0.000 0.475 109 D N -0.034 120.355 120.400 -0.019 0.000 2.579 109 D HA 0.450 4.998 4.640 -0.153 0.000 0.257 109 D C 0.704 176.958 176.300 -0.076 0.000 1.176 109 D CA -0.826 53.142 54.000 -0.054 0.000 0.914 109 D CB 0.528 41.313 40.800 -0.025 0.000 1.431 109 D HN 0.389 nan 8.370 nan 0.000 0.454 110 L N 0.251 121.386 121.223 -0.146 0.000 2.127 110 L HA -0.059 4.189 4.340 -0.153 0.000 0.211 110 L C 1.748 178.582 176.870 -0.059 0.000 1.089 110 L CA 1.627 56.360 54.840 -0.178 0.000 0.757 110 L CB -0.953 40.957 42.059 -0.247 0.000 0.899 110 L HN 0.662 nan 8.230 nan 0.000 0.434 111 Y N 0.210 120.447 120.300 -0.105 0.000 2.145 111 Y HA -0.278 4.181 4.550 -0.152 0.000 0.286 111 Y C 2.419 178.305 175.900 -0.024 0.000 1.145 111 Y CA 2.086 60.155 58.100 -0.052 0.000 1.148 111 Y CB -0.091 38.335 38.460 -0.056 0.000 0.981 111 Y HN 0.143 nan 8.280 nan 0.000 0.507 112 K N -0.423 120.017 120.400 0.066 0.000 2.025 112 K HA -0.169 4.059 4.320 -0.153 0.000 0.207 112 K C 1.983 178.543 176.600 -0.068 0.000 1.049 112 K CA 1.456 57.742 56.287 -0.001 0.000 0.933 112 K CB -0.502 32.041 32.500 0.071 0.000 0.714 112 K HN 0.255 nan 8.250 nan 0.000 0.438 113 L N 1.484 122.677 121.223 -0.049 0.000 2.042 113 L HA -0.165 4.083 4.340 -0.153 0.000 0.210 113 L C 1.992 178.829 176.870 -0.054 0.000 1.076 113 L CA 1.519 56.337 54.840 -0.036 0.000 0.749 113 L CB -0.315 41.725 42.059 -0.032 0.000 0.893 113 L HN 0.145 nan 8.230 nan 0.000 0.432 114 L N -1.199 119.968 121.223 -0.093 0.000 2.362 114 L HA -0.203 4.045 4.340 -0.153 0.000 0.219 114 L C 2.205 179.012 176.870 -0.106 0.000 1.134 114 L CA 0.970 55.757 54.840 -0.088 0.000 0.807 114 L CB -0.428 41.577 42.059 -0.090 0.000 0.927 114 L HN 0.234 nan 8.230 nan 0.000 0.447 115 K N -0.786 119.519 120.400 -0.158 0.000 2.365 115 K HA -0.040 4.188 4.320 -0.153 0.000 0.197 115 K C 1.784 178.349 176.600 -0.058 0.000 1.042 115 K CA 1.007 57.214 56.287 -0.133 0.000 0.987 115 K CB 0.148 32.532 32.500 -0.193 0.000 0.779 115 K HN 0.537 nan 8.250 nan 0.000 0.484 116 C N -1.716 117.561 119.300 -0.039 0.000 3.730 116 C HA 0.244 4.612 4.460 -0.153 0.000 0.397 116 C C 0.447 175.441 174.990 0.007 0.000 1.468 116 C CA -0.573 58.439 59.018 -0.009 0.000 1.931 116 C CB -0.084 27.654 27.740 -0.003 0.000 2.773 116 C HN 0.206 nan 8.230 nan 0.000 0.692 117 Q N 1.040 120.841 119.800 0.003 0.000 2.375 117 Q HA 0.326 4.574 4.340 -0.153 0.000 0.271 117 Q C -1.287 174.725 176.000 0.020 0.000 1.074 117 Q CA -0.375 55.435 55.803 0.011 0.000 0.808 117 Q CB 1.039 29.769 28.738 -0.014 0.000 1.327 117 Q HN 0.685 nan 8.270 nan 0.000 0.441 118 H N 5.546 124.588 119.070 -0.047 0.000 2.652 118 H HA 0.259 4.724 4.556 -0.153 0.000 0.298 118 H C -1.040 174.237 175.328 -0.084 0.000 1.076 118 H CA -0.242 55.782 56.048 -0.040 0.000 1.360 118 H CB 0.444 30.192 29.762 -0.024 0.000 1.421 118 H HN 0.584 nan 8.280 nan 0.000 0.464 119 L N 5.435 126.389 121.223 -0.448 0.000 2.313 119 L HA 0.085 4.333 4.340 -0.153 0.000 0.282 119 L C 1.120 177.800 176.870 -0.316 0.000 1.092 119 L CA -0.524 54.106 54.840 -0.350 0.000 0.831 119 L CB 0.969 42.947 42.059 -0.136 0.000 1.159 119 L HN 0.627 nan 8.230 nan 0.000 0.442 120 S N 1.767 117.390 115.700 -0.129 0.000 2.589 120 S HA -0.021 4.357 4.470 -0.153 0.000 0.265 120 S C 1.021 175.660 174.600 0.066 0.000 1.342 120 S CA -0.410 57.821 58.200 0.050 0.000 1.005 120 S CB 0.836 64.151 63.200 0.192 0.000 0.909 120 S HN 0.784 nan 8.310 nan 0.000 0.555 121 N N 0.793 119.539 118.700 0.076 0.000 2.205 121 N HA -0.197 4.451 4.740 -0.153 0.000 0.186 121 N C 0.861 176.426 175.510 0.091 0.000 1.015 121 N CA 1.515 54.629 53.050 0.105 0.000 0.862 121 N CB -0.284 38.275 38.487 0.120 0.000 0.986 121 N HN 0.675 nan 8.380 nan 0.000 0.429 122 D N -0.290 120.144 120.400 0.056 0.000 2.117 122 D HA -0.138 4.410 4.640 -0.153 0.000 0.197 122 D C 1.494 177.752 176.300 -0.070 0.000 0.987 122 D CA 1.145 55.138 54.000 -0.011 0.000 0.829 122 D CB -0.234 40.529 40.800 -0.063 0.000 0.961 122 D HN 0.489 nan 8.370 nan 0.000 0.460 123 H N 0.787 119.756 119.070 -0.168 0.000 2.321 123 H HA 0.003 4.467 4.556 -0.154 0.000 0.300 123 H C 2.328 177.362 175.328 -0.489 0.000 1.087 123 H CA 0.846 56.626 56.048 -0.446 0.000 1.319 123 H CB -0.171 29.337 29.762 -0.422 0.000 1.379 123 H HN 0.096 nan 8.280 nan 0.000 0.501 124 I N -0.579 119.977 120.570 -0.025 0.000 2.163 124 I HA -0.381 3.697 4.170 -0.153 0.000 0.243 124 I C 2.672 178.876 176.117 0.145 0.000 1.085 124 I CA 1.125 62.478 61.300 0.090 0.000 1.347 124 I CB -0.377 37.698 38.000 0.126 0.000 1.044 124 I HN 0.428 nan 8.210 nan 0.000 0.408 125 C N 0.234 119.608 119.300 0.125 0.000 2.432 125 C HA -0.262 4.106 4.460 -0.153 0.000 0.277 125 C C 2.909 177.960 174.990 0.101 0.000 1.249 125 C CA 0.976 60.019 59.018 0.042 0.000 1.725 125 C CB -0.950 26.711 27.740 -0.131 0.000 2.028 125 C HN 0.581 nan 8.230 nan 0.000 0.477 126 Y N 0.227 120.432 120.300 -0.159 0.000 2.263 126 Y HA 0.016 4.474 4.550 -0.153 0.000 0.292 126 Y C 1.960 177.795 175.900 -0.108 0.000 1.130 126 Y CA 1.507 59.361 58.100 -0.409 0.000 1.179 126 Y CB -0.747 37.431 38.460 -0.471 0.000 0.998 126 Y HN 0.325 nan 8.280 nan 0.000 0.532 127 F N -0.619 119.266 119.950 -0.108 0.000 2.113 127 F HA -0.162 4.274 4.527 -0.152 0.000 0.297 127 F C 2.300 178.015 175.800 -0.143 0.000 1.103 127 F CA 1.071 58.966 58.000 -0.174 0.000 1.248 127 F CB -1.493 37.473 39.000 -0.057 0.000 0.999 127 F HN 0.143 nan 8.300 nan 0.000 0.475 128 L N -0.684 120.641 121.223 0.169 0.000 2.079 128 L HA -0.256 3.992 4.340 -0.153 0.000 0.210 128 L C 2.334 179.241 176.870 0.062 0.000 1.081 128 L CA 1.697 56.597 54.840 0.101 0.000 0.752 128 L CB -1.223 40.933 42.059 0.162 0.000 0.896 128 L HN 0.227 nan 8.230 nan 0.000 0.433 129 Y N 0.230 120.506 120.300 -0.041 0.000 2.145 129 Y HA -0.283 4.176 4.550 -0.152 0.000 0.286 129 Y C 2.525 178.371 175.900 -0.089 0.000 1.145 129 Y CA 2.214 60.286 58.100 -0.047 0.000 1.148 129 Y CB -0.368 38.030 38.460 -0.103 0.000 0.981 129 Y HN 0.384 nan 8.280 nan 0.000 0.507 130 Q N -0.123 119.489 119.800 -0.312 0.000 2.119 130 Q HA -0.147 4.101 4.340 -0.153 0.000 0.201 130 Q C 2.367 178.210 176.000 -0.261 0.000 0.972 130 Q CA 1.910 57.499 55.803 -0.357 0.000 0.847 130 Q CB -0.166 28.377 28.738 -0.325 0.000 0.903 130 Q HN 0.556 nan 8.270 nan 0.000 0.433 131 I N 0.623 121.078 120.570 -0.192 0.000 2.163 131 I HA -0.315 3.763 4.170 -0.153 0.000 0.243 131 I C 2.127 178.133 176.117 -0.185 0.000 1.085 131 I CA 1.252 62.452 61.300 -0.167 0.000 1.347 131 I CB -0.224 37.698 38.000 -0.130 0.000 1.044 131 I HN 0.208 nan 8.210 nan 0.000 0.408 132 L N 0.010 121.123 121.223 -0.182 0.000 2.141 132 L HA -0.175 4.073 4.340 -0.153 0.000 0.209 132 L C 2.724 179.470 176.870 -0.207 0.000 1.094 132 L CA 1.067 55.808 54.840 -0.164 0.000 0.763 132 L CB -0.562 41.443 42.059 -0.089 0.000 0.908 132 L HN 0.221 nan 8.230 nan 0.000 0.437 133 R N 0.373 120.675 120.500 -0.330 0.000 2.092 133 R HA -0.120 4.128 4.340 -0.153 0.000 0.231 133 R C 2.250 178.412 176.300 -0.229 0.000 1.119 133 R CA 1.420 57.356 56.100 -0.275 0.000 0.970 133 R CB -0.372 29.669 30.300 -0.431 0.000 0.864 133 R HN 0.352 nan 8.270 nan 0.000 0.440 134 G N 0.937 109.572 108.800 -0.275 0.000 2.394 134 G HA2 -0.229 3.639 3.960 -0.153 0.000 0.215 134 G HA3 -0.229 3.639 3.960 -0.153 0.000 0.215 134 G C 1.266 175.993 174.900 -0.289 0.000 1.165 134 G CA 0.391 45.237 45.100 -0.424 0.000 0.784 134 G HN 0.279 nan 8.290 nan 0.000 0.535 135 L N 0.952 122.037 121.223 -0.229 0.000 2.083 135 L HA 0.074 4.322 4.340 -0.153 0.000 0.209 135 L C 2.683 179.389 176.870 -0.273 0.000 1.083 135 L CA 2.292 56.962 54.840 -0.282 0.000 0.752 135 L CB -0.485 41.381 42.059 -0.321 0.000 0.899 135 L HN 0.285 nan 8.230 nan 0.000 0.433 136 K N -1.701 118.603 120.400 -0.159 0.000 2.074 136 K HA -0.303 3.925 4.320 -0.153 0.000 0.209 136 K C 2.291 178.868 176.600 -0.038 0.000 1.048 136 K CA 2.148 58.405 56.287 -0.050 0.000 0.926 136 K CB -0.528 31.974 32.500 0.003 0.000 0.713 136 K HN 0.434 nan 8.250 nan 0.000 0.444 137 Y N 1.231 121.378 120.300 -0.254 0.000 2.163 137 Y HA -0.143 4.314 4.550 -0.155 0.000 0.288 137 Y C 1.847 177.562 175.900 -0.310 0.000 1.136 137 Y CA 1.688 59.605 58.100 -0.305 0.000 1.147 137 Y CB -0.102 38.045 38.460 -0.523 0.000 0.987 137 Y HN 0.010 nan 8.280 nan 0.000 0.509 138 I N -0.332 120.182 120.570 -0.094 0.000 2.127 138 I HA -0.413 3.665 4.170 -0.153 0.000 0.241 138 I C 2.225 178.434 176.117 0.152 0.000 1.075 138 I CA 2.089 63.416 61.300 0.045 0.000 1.334 138 I CB -0.670 37.496 38.000 0.278 0.000 1.040 138 I HN 0.352 nan 8.210 nan 0.000 0.405 139 H N -0.230 118.854 119.070 0.024 0.000 2.457 139 H HA -0.106 4.358 4.556 -0.154 0.000 0.294 139 H C 2.470 177.776 175.328 -0.036 0.000 1.064 139 H CA 1.090 57.153 56.048 0.025 0.000 1.330 139 H CB 0.096 29.874 29.762 0.027 0.000 1.395 139 H HN 0.397 nan 8.280 nan 0.000 0.541 140 S N 0.497 116.201 115.700 0.007 0.000 2.474 140 S HA -0.004 4.374 4.470 -0.153 0.000 0.235 140 S C 2.000 176.497 174.600 -0.171 0.000 0.997 140 S CA 0.535 58.679 58.200 -0.094 0.000 0.949 140 S CB 0.106 63.214 63.200 -0.153 0.000 0.766 140 S HN 0.390 nan 8.310 nan 0.000 0.517 141 A N 1.178 123.886 122.820 -0.187 0.000 2.275 141 A HA 0.373 4.601 4.320 -0.153 0.000 0.212 141 A C 0.929 178.551 177.584 0.063 0.000 1.201 141 A CA 0.246 52.178 52.037 -0.174 0.000 0.843 141 A CB -0.840 18.081 19.000 -0.132 0.000 0.873 141 A HN 0.609 nan 8.150 nan 0.000 0.492 142 N N -1.618 117.131 118.700 0.081 0.000 2.780 142 N HA -0.141 4.507 4.740 -0.153 0.000 0.248 142 N C -0.850 174.785 175.510 0.208 0.000 1.102 142 N CA 0.939 54.053 53.050 0.107 0.000 0.697 142 N CB -1.656 36.870 38.487 0.064 0.000 1.028 142 N HN 0.190 nan 8.380 nan 0.000 0.554 143 V N 0.745 120.841 119.914 0.303 0.000 2.628 143 V HA 0.611 4.639 4.120 -0.153 0.000 0.306 143 V C 0.056 176.352 176.094 0.337 0.000 1.045 143 V CA -0.869 61.638 62.300 0.345 0.000 0.905 143 V CB 1.803 33.953 31.823 0.546 0.000 0.997 143 V HN 0.103 nan 8.190 nan 0.000 0.436 144 L N 3.685 125.041 121.223 0.223 0.000 2.296 144 L HA 0.461 4.709 4.340 -0.153 0.000 0.286 144 L C 1.132 178.119 176.870 0.195 0.000 1.023 144 L CA 0.021 54.982 54.840 0.201 0.000 0.812 144 L CB 1.071 43.162 42.059 0.052 0.000 1.223 144 L HN 0.720 nan 8.230 nan 0.000 0.421 145 H N 4.300 123.440 119.070 0.118 0.000 2.333 145 H HA 0.011 4.477 4.556 -0.151 0.000 0.302 145 H C 0.648 175.947 175.328 -0.049 0.000 1.075 145 H CA 1.768 57.785 56.048 -0.051 0.000 1.348 145 H CB 0.570 30.217 29.762 -0.191 0.000 1.393 145 H HN 0.620 nan 8.280 nan 0.000 0.509 146 R N -0.647 119.984 120.500 0.219 0.000 3.953 146 R HA -0.205 4.043 4.340 -0.153 0.000 0.448 146 R C -0.334 176.156 176.300 0.317 0.000 1.016 146 R CA 1.367 57.565 56.100 0.163 0.000 1.398 146 R CB -1.700 28.559 30.300 -0.068 0.000 2.021 146 R HN 0.373 nan 8.270 nan 0.000 0.538 147 D N 0.273 120.939 120.400 0.443 0.000 2.940 147 D HA 0.260 4.808 4.640 -0.153 0.000 0.366 147 D C -0.411 175.922 176.300 0.055 0.000 1.446 147 D CA -0.202 53.953 54.000 0.257 0.000 0.780 147 D CB 0.377 41.285 40.800 0.180 0.000 1.206 147 D HN 0.093 nan 8.370 nan 0.000 0.454 148 L N 1.671 122.794 121.223 -0.167 0.000 2.453 148 L HA 0.278 4.526 4.340 -0.153 0.000 0.272 148 L C 0.569 177.251 176.870 -0.313 0.000 1.182 148 L CA 0.510 55.103 54.840 -0.411 0.000 0.858 148 L CB 0.402 42.237 42.059 -0.374 0.000 1.120 148 L HN 0.135 nan 8.230 nan 0.000 0.474 149 K N 1.754 121.888 120.400 -0.443 0.000 2.642 149 K HA 0.376 4.604 4.320 -0.153 0.000 0.290 149 K C -2.826 173.470 176.600 -0.507 0.000 1.006 149 K CA -1.501 54.323 56.287 -0.773 0.000 0.869 149 K CB 1.130 33.169 32.500 -0.769 0.000 1.499 149 K HN -0.079 nan 8.250 nan 0.000 0.403 150 P HA -0.246 nan 4.420 nan 0.000 0.216 150 P C 1.091 178.324 177.300 -0.112 0.000 1.153 150 P CA 2.078 65.066 63.100 -0.187 0.000 0.858 150 P CB 0.023 31.712 31.700 -0.018 0.000 0.789 151 S N -1.888 113.745 115.700 -0.110 0.000 2.507 151 S HA -0.080 4.298 4.470 -0.153 0.000 0.235 151 S C 1.394 175.919 174.600 -0.125 0.000 0.988 151 S CA 0.920 59.051 58.200 -0.116 0.000 0.944 151 S CB -1.285 61.761 63.200 -0.256 0.000 0.762 151 S HN 0.291 nan 8.310 nan 0.000 0.526 152 N N 0.553 119.160 118.700 -0.156 0.000 2.270 152 N HA 0.296 4.944 4.740 -0.153 0.000 0.198 152 N C -0.833 174.605 175.510 -0.121 0.000 1.117 152 N CA -0.034 52.944 53.050 -0.120 0.000 0.845 152 N CB 0.210 38.610 38.487 -0.145 0.000 0.980 152 N HN 0.348 nan 8.380 nan 0.000 0.486 153 L N 2.281 123.419 121.223 -0.142 0.000 2.337 153 L HA 0.415 4.663 4.340 -0.153 0.000 0.269 153 L C -0.587 176.200 176.870 -0.138 0.000 1.018 153 L CA -0.458 54.289 54.840 -0.156 0.000 0.876 153 L CB 1.016 42.946 42.059 -0.215 0.000 1.236 153 L HN -0.048 nan 8.230 nan 0.000 0.436 154 L N 4.171 125.340 121.223 -0.090 0.000 2.395 154 L HA 0.538 4.786 4.340 -0.153 0.000 0.269 154 L C -0.304 176.515 176.870 -0.084 0.000 1.133 154 L CA -0.352 54.447 54.840 -0.068 0.000 0.812 154 L CB 1.033 43.078 42.059 -0.025 0.000 1.125 154 L HN 0.452 nan 8.230 nan 0.000 0.452 155 L N 2.038 123.220 121.223 -0.068 0.000 2.409 155 L HA 0.474 4.722 4.340 -0.153 0.000 0.262 155 L C -0.531 176.344 176.870 0.009 0.000 0.992 155 L CA -0.909 53.903 54.840 -0.046 0.000 0.817 155 L CB 2.121 44.127 42.059 -0.089 0.000 1.350 155 L HN 0.654 nan 8.230 nan 0.000 0.411 156 N N -1.519 117.207 118.700 0.043 0.000 2.530 156 N HA 0.213 4.861 4.740 -0.153 0.000 0.283 156 N C 0.693 176.252 175.510 0.083 0.000 1.238 156 N CA -0.169 52.914 53.050 0.056 0.000 0.971 156 N CB 0.367 38.888 38.487 0.057 0.000 1.195 156 N HN 0.658 nan 8.380 nan 0.000 0.583 157 T N -4.969 109.631 114.554 0.077 0.000 3.051 157 T HA -0.093 4.165 4.350 -0.153 0.000 0.269 157 T C 1.002 175.765 174.700 0.105 0.000 1.127 157 T CA 1.309 63.461 62.100 0.087 0.000 1.107 157 T CB -1.109 67.799 68.868 0.067 0.000 0.898 157 T HN 0.730 nan 8.240 nan 0.000 0.517 158 T N -2.309 112.311 114.554 0.109 0.000 3.214 158 T HA 0.355 4.613 4.350 -0.153 0.000 0.264 158 T C 0.949 175.761 174.700 0.186 0.000 1.012 158 T CA -0.095 62.075 62.100 0.117 0.000 0.901 158 T CB -1.230 67.691 68.868 0.088 0.000 1.070 158 T HN 0.462 nan 8.240 nan 0.000 0.561 159 C N 1.267 120.709 119.300 0.237 0.000 4.392 159 C HA -0.135 4.233 4.460 -0.153 0.000 0.280 159 C C 0.089 175.276 174.990 0.328 0.000 1.381 159 C CA 0.145 59.392 59.018 0.381 0.000 1.871 159 C CB -2.624 25.382 27.740 0.444 0.000 1.323 159 C HN 0.667 nan 8.230 nan 0.000 0.772 160 D N 0.664 121.182 120.400 0.197 0.000 2.351 160 D HA 0.482 5.030 4.640 -0.153 0.000 0.251 160 D C 0.046 176.363 176.300 0.028 0.000 1.137 160 D CA 0.090 54.153 54.000 0.104 0.000 0.879 160 D CB 0.596 41.449 40.800 0.088 0.000 1.181 160 D HN 0.312 nan 8.370 nan 0.000 0.448 161 L N 2.255 123.450 121.223 -0.047 0.000 2.334 161 L HA 0.540 4.788 4.340 -0.153 0.000 0.276 161 L C -0.929 175.905 176.870 -0.060 0.000 1.014 161 L CA -0.496 54.292 54.840 -0.087 0.000 0.815 161 L CB 1.075 43.045 42.059 -0.149 0.000 1.268 161 L HN 0.338 nan 8.230 nan 0.000 0.428 162 K N 5.456 125.827 120.400 -0.049 0.000 2.513 162 K HA 0.541 4.769 4.320 -0.153 0.000 0.251 162 K C -1.002 175.603 176.600 0.009 0.000 0.939 162 K CA -0.561 55.725 56.287 -0.001 0.000 0.793 162 K CB 2.604 35.120 32.500 0.025 0.000 1.241 162 K HN 0.525 nan 8.250 nan 0.000 0.431 163 I N 3.032 123.635 120.570 0.055 0.000 2.474 163 I HA 0.227 4.305 4.170 -0.153 0.000 0.287 163 I C 0.567 176.836 176.117 0.253 0.000 1.048 163 I CA -0.430 60.918 61.300 0.080 0.000 1.383 163 I CB 0.493 38.547 38.000 0.089 0.000 1.412 163 I HN 0.750 nan 8.210 nan 0.000 0.531 164 C N 2.521 121.945 119.300 0.207 0.000 3.307 164 C HA 0.641 5.009 4.460 -0.153 0.000 0.350 164 C C -0.363 174.790 174.990 0.271 0.000 1.549 164 C CA -0.757 58.447 59.018 0.310 0.000 1.396 164 C CB 1.484 29.323 27.740 0.166 0.000 1.970 164 C HN 0.916 nan 8.230 nan 0.000 0.441 165 D N -0.397 120.186 120.400 0.306 0.000 3.729 165 D HA -0.161 4.387 4.640 -0.153 0.000 0.242 165 D C -0.638 175.669 176.300 0.011 0.000 1.091 165 D CA 0.448 54.585 54.000 0.228 0.000 1.096 165 D CB -1.163 39.715 40.800 0.129 0.000 0.901 165 D HN 0.589 nan 8.370 nan 0.000 0.416 166 F N 0.359 120.278 119.950 -0.052 0.000 2.668 166 F HA 0.382 4.816 4.527 -0.155 0.000 0.297 166 F C 2.245 177.974 175.800 -0.120 0.000 1.124 166 F CA 0.183 58.054 58.000 -0.215 0.000 1.353 166 F CB 0.507 39.405 39.000 -0.169 0.000 0.992 166 F HN 0.357 nan 8.300 nan 0.000 0.524 167 G N 0.002 108.882 108.800 0.133 0.000 2.448 167 G HA2 -0.177 3.691 3.960 -0.153 0.000 0.219 167 G HA3 -0.177 3.691 3.960 -0.153 0.000 0.219 167 G C 1.423 176.348 174.900 0.042 0.000 1.127 167 G CA 0.627 45.813 45.100 0.144 0.000 0.766 167 G HN 0.409 nan 8.290 nan 0.000 0.552 168 L N 0.470 121.686 121.223 -0.011 0.000 2.667 168 L HA 0.418 4.666 4.340 -0.153 0.000 0.232 168 L C 1.458 178.325 176.870 -0.004 0.000 1.138 168 L CA -0.545 54.324 54.840 0.050 0.000 0.921 168 L CB 0.266 42.412 42.059 0.146 0.000 1.180 168 L HN 0.182 nan 8.230 nan 0.000 0.487 169 A N 0.803 123.583 122.820 -0.065 0.000 2.386 169 A HA 0.586 4.814 4.320 -0.153 0.000 0.248 169 A C 0.065 177.636 177.584 -0.022 0.000 1.082 169 A CA -0.004 52.004 52.037 -0.049 0.000 0.789 169 A CB 0.392 19.413 19.000 0.035 0.000 1.025 169 A HN 0.183 nan 8.150 nan 0.000 0.490 170 R N 0.573 121.060 120.500 -0.023 0.000 2.771 170 R HA 0.466 4.714 4.340 -0.153 0.000 0.274 170 R C -1.393 174.902 176.300 -0.008 0.000 0.987 170 R CA -0.802 55.274 56.100 -0.039 0.000 0.908 170 R CB 1.771 32.018 30.300 -0.088 0.000 1.213 170 R HN 0.479 nan 8.270 nan 0.000 0.468 171 V N 1.793 121.699 119.914 -0.012 0.000 2.530 171 V HA 0.171 4.199 4.120 -0.153 0.000 0.282 171 V C 0.736 176.828 176.094 -0.002 0.000 1.048 171 V CA -0.403 61.921 62.300 0.040 0.000 0.997 171 V CB 1.347 33.210 31.823 0.067 0.000 0.987 171 V HN 0.854 nan 8.190 nan 0.000 0.477 172 A N 3.895 126.723 122.820 0.012 0.000 2.981 172 A HA 0.113 4.341 4.320 -0.153 0.000 0.280 172 A C 0.372 177.932 177.584 -0.040 0.000 1.797 172 A CA -0.013 52.002 52.037 -0.037 0.000 1.456 172 A CB -0.630 18.349 19.000 -0.035 0.000 1.057 172 A HN 0.790 nan 8.150 nan 0.000 0.602 173 D N 3.082 123.437 120.400 -0.074 0.000 2.396 173 D HA 0.291 4.839 4.640 -0.153 0.000 0.225 173 D C -1.614 174.643 176.300 -0.072 0.000 1.121 173 D CA -1.897 52.079 54.000 -0.040 0.000 0.853 173 D CB 1.396 42.201 40.800 0.008 0.000 1.043 173 D HN 0.152 nan 8.370 nan 0.000 0.500 174 P HA -0.108 nan 4.420 nan 0.000 0.215 174 P C 0.672 177.960 177.300 -0.021 0.000 1.157 174 P CA 0.815 63.892 63.100 -0.039 0.000 0.874 174 P CB 0.313 32.000 31.700 -0.021 0.000 0.790 175 D N -1.296 119.124 120.400 0.033 0.000 2.403 175 D HA -0.103 4.445 4.640 -0.153 0.000 0.227 175 D C 0.553 176.928 176.300 0.125 0.000 0.995 175 D CA 1.101 55.142 54.000 0.068 0.000 0.928 175 D CB -0.360 40.495 40.800 0.091 0.000 0.887 175 D HN 0.474 nan 8.370 nan 0.000 0.529 176 H N -0.979 118.043 119.070 -0.081 0.000 3.057 176 H HA 0.286 4.750 4.556 -0.155 0.000 0.295 176 H C -2.340 172.874 175.328 -0.190 0.000 1.131 176 H CA -0.754 55.200 56.048 -0.157 0.000 1.560 176 H CB 0.557 30.238 29.762 -0.136 0.000 2.108 176 H HN -0.064 nan 8.280 nan 0.000 0.487 177 D N 3.129 123.282 120.400 -0.412 0.000 2.614 177 D HA 0.234 4.782 4.640 -0.153 0.000 0.203 177 D C -1.505 174.589 176.300 -0.343 0.000 1.312 177 D CA -0.084 53.673 54.000 -0.405 0.000 0.889 177 D CB 0.967 41.574 40.800 -0.323 0.000 1.615 177 D HN 0.663 nan 8.370 nan 0.000 0.567 178 H N 0.821 119.851 119.070 -0.067 0.000 2.509 178 H HA 0.566 5.031 4.556 -0.153 0.000 0.359 178 H C 0.290 175.598 175.328 -0.033 0.000 1.253 178 H CA -0.410 55.625 56.048 -0.020 0.000 1.373 178 H CB 1.449 31.232 29.762 0.035 0.000 1.555 178 H HN 0.353 nan 8.280 nan 0.000 0.586 179 T N -0.602 114.047 114.554 0.159 0.000 2.918 179 T HA 0.416 4.674 4.350 -0.153 0.000 0.283 179 T C 1.022 175.797 174.700 0.126 0.000 1.001 179 T CA 0.411 62.567 62.100 0.094 0.000 1.041 179 T CB 0.147 69.053 68.868 0.065 0.000 1.028 179 T HN 0.869 nan 8.240 nan 0.000 0.511 180 G N 2.282 111.160 108.800 0.130 0.000 2.168 180 G HA2 -0.215 3.653 3.960 -0.153 0.000 0.197 180 G HA3 -0.215 3.653 3.960 -0.153 0.000 0.197 180 G C 0.518 175.519 174.900 0.169 0.000 0.997 180 G CA 0.313 45.486 45.100 0.121 0.000 0.658 180 G HN 0.694 nan 8.290 nan 0.000 0.513 181 F N 0.983 120.978 119.950 0.074 0.000 2.146 181 F HA 0.228 4.662 4.527 -0.156 0.000 0.298 181 F C 2.348 178.150 175.800 0.004 0.000 1.096 181 F CA 1.861 59.903 58.000 0.070 0.000 1.275 181 F CB -0.258 38.839 39.000 0.163 0.000 1.008 181 F HN 0.193 nan 8.300 nan 0.000 0.480 182 L N -0.596 120.576 121.223 -0.086 0.000 2.079 182 L HA -0.257 3.991 4.340 -0.153 0.000 0.210 182 L C 2.377 179.123 176.870 -0.207 0.000 1.081 182 L CA 2.067 56.718 54.840 -0.314 0.000 0.752 182 L CB -0.797 41.011 42.059 -0.419 0.000 0.896 182 L HN 0.207 nan 8.230 nan 0.000 0.433 183 T N -0.964 113.549 114.554 -0.069 0.000 3.072 183 T HA -0.062 4.196 4.350 -0.153 0.000 0.266 183 T C 0.843 175.546 174.700 0.005 0.000 1.127 183 T CA 0.032 62.150 62.100 0.029 0.000 1.107 183 T CB -0.150 68.750 68.868 0.054 0.000 0.910 183 T HN 0.149 nan 8.240 nan 0.000 0.513 184 E N 0.941 121.087 120.200 -0.090 0.000 2.422 184 E HA 0.048 4.306 4.350 -0.153 0.000 0.260 184 E C -0.682 175.872 176.600 -0.075 0.000 1.108 184 E CA -0.097 56.251 56.400 -0.088 0.000 0.943 184 E CB 0.298 29.870 29.700 -0.214 0.000 0.961 184 E HN 0.436 nan 8.360 nan 0.000 0.443 185 Y N 1.893 122.126 120.300 -0.111 0.000 2.336 185 Y HA 0.313 4.771 4.550 -0.155 0.000 0.335 185 Y C -0.378 175.429 175.900 -0.154 0.000 1.046 185 Y CA -0.505 57.529 58.100 -0.110 0.000 1.198 185 Y CB 0.499 38.904 38.460 -0.091 0.000 1.182 185 Y HN 0.155 nan 8.280 nan 0.000 0.502 186 V N 2.860 122.193 119.914 -0.969 0.000 2.925 186 V HA 0.754 4.782 4.120 -0.153 0.000 0.311 186 V C 0.405 175.929 176.094 -0.950 0.000 1.104 186 V CA -0.461 61.386 62.300 -0.755 0.000 0.954 186 V CB 1.039 32.603 31.823 -0.432 0.000 1.022 186 V HN 0.884 nan 8.190 nan 0.000 0.427 187 A N 1.731 124.173 122.820 -0.629 0.000 2.015 187 A HA 0.294 4.522 4.320 -0.153 0.000 0.219 187 A C 1.203 178.532 177.584 -0.425 0.000 1.163 187 A CA 1.946 53.704 52.037 -0.465 0.000 0.646 187 A CB -0.263 18.557 19.000 -0.300 0.000 0.806 187 A HN 1.507 nan 8.150 nan 0.000 0.448 188 T N -2.522 111.798 114.554 -0.389 0.000 2.942 188 T HA 0.505 4.763 4.350 -0.153 0.000 0.327 188 T C -0.363 174.206 174.700 -0.218 0.000 1.360 188 T CA -0.652 61.194 62.100 -0.424 0.000 1.055 188 T CB 1.156 69.697 68.868 -0.545 0.000 1.261 188 T HN 0.218 nan 8.240 nan 0.000 0.485 189 R N 1.943 122.338 120.500 -0.175 0.000 2.472 189 R HA 0.209 4.457 4.340 -0.153 0.000 0.279 189 R C 0.834 177.248 176.300 0.189 0.000 0.953 189 R CA -0.204 55.915 56.100 0.030 0.000 1.088 189 R CB 0.225 30.575 30.300 0.085 0.000 1.197 189 R HN 0.572 nan 8.270 nan 0.000 0.536 190 W N -0.467 120.789 121.300 -0.074 0.000 2.611 190 W HA -0.062 4.507 4.660 -0.151 0.000 0.251 190 W C 0.441 176.706 176.519 -0.423 0.000 1.265 190 W CA 0.509 57.672 57.345 -0.303 0.000 1.295 190 W CB -0.364 28.763 29.460 -0.556 0.000 1.129 190 W HN 0.171 nan 8.180 nan 0.000 0.630 191 Y N -0.634 119.887 120.300 0.368 0.000 2.531 191 Y HA 0.285 4.743 4.550 -0.153 0.000 0.249 191 Y C 0.996 177.116 175.900 0.367 0.000 1.168 191 Y CA -0.668 57.639 58.100 0.344 0.000 1.226 191 Y CB -0.301 38.280 38.460 0.201 0.000 1.177 191 Y HN -0.368 nan 8.280 nan 0.000 0.527 192 R N 1.440 122.134 120.500 0.324 0.000 2.340 192 R HA 0.530 4.778 4.340 -0.153 0.000 0.300 192 R C 0.339 176.559 176.300 -0.134 0.000 1.069 192 R CA -0.341 55.833 56.100 0.123 0.000 0.984 192 R CB 0.846 31.152 30.300 0.011 0.000 1.003 192 R HN 0.181 nan 8.270 nan 0.000 0.459 193 A N 5.447 127.994 122.820 -0.456 0.000 2.466 193 A HA 0.117 4.345 4.320 -0.153 0.000 0.238 193 A C -1.198 175.806 177.584 -0.968 0.000 1.074 193 A CA -1.082 50.184 52.037 -1.286 0.000 0.774 193 A CB -0.007 18.534 19.000 -0.764 0.000 1.015 193 A HN 0.572 nan 8.150 nan 0.000 0.498 194 P HA -0.222 nan 4.420 nan 0.000 0.217 194 P C 1.034 178.019 177.300 -0.525 0.000 1.150 194 P CA 1.617 64.294 63.100 -0.705 0.000 0.832 194 P CB -0.014 31.251 31.700 -0.725 0.000 0.787 195 E N 0.719 120.569 120.200 -0.583 0.000 2.209 195 E HA -0.164 4.094 4.350 -0.153 0.000 0.196 195 E C 2.113 178.557 176.600 -0.260 0.000 0.993 195 E CA 0.989 57.180 56.400 -0.347 0.000 0.819 195 E CB -1.254 28.280 29.700 -0.276 0.000 0.745 195 E HN 0.322 nan 8.360 nan 0.000 0.477 196 I N 0.373 120.650 120.570 -0.488 0.000 2.454 196 I HA -0.199 3.879 4.170 -0.153 0.000 0.254 196 I C 2.344 178.309 176.117 -0.252 0.000 1.156 196 I CA 1.130 62.086 61.300 -0.574 0.000 1.433 196 I CB -0.200 37.468 38.000 -0.553 0.000 1.082 196 I HN 0.069 nan 8.210 nan 0.000 0.432 197 M N -0.676 118.780 119.600 -0.240 0.000 2.502 197 M HA 0.090 4.478 4.480 -0.153 0.000 0.243 197 M C 1.586 177.824 176.300 -0.103 0.000 1.130 197 M CA 0.761 55.943 55.300 -0.197 0.000 1.055 197 M CB 0.396 32.897 32.600 -0.164 0.000 1.457 197 M HN 0.157 nan 8.290 nan 0.000 0.488 198 L N -1.527 119.658 121.223 -0.063 0.000 2.526 198 L HA 0.230 4.478 4.340 -0.153 0.000 0.210 198 L C 0.383 177.275 176.870 0.036 0.000 1.048 198 L CA 0.051 54.892 54.840 0.002 0.000 0.852 198 L CB 0.108 42.182 42.059 0.024 0.000 1.128 198 L HN 0.137 nan 8.230 nan 0.000 0.482 199 N N -0.658 118.087 118.700 0.074 0.000 2.430 199 N HA 0.214 4.862 4.740 -0.153 0.000 0.298 199 N C 0.424 176.012 175.510 0.129 0.000 1.130 199 N CA -0.213 52.890 53.050 0.087 0.000 0.894 199 N CB 1.890 40.427 38.487 0.082 0.000 1.209 199 N HN -0.206 nan 8.380 nan 0.000 0.503 200 S N 0.086 115.803 115.700 0.028 0.000 2.527 200 S HA 0.022 4.400 4.470 -0.153 0.000 0.222 200 S C 0.475 174.984 174.600 -0.153 0.000 0.985 200 S CA 0.696 58.902 58.200 0.010 0.000 0.921 200 S CB 0.036 63.232 63.200 -0.007 0.000 0.772 200 S HN 0.659 nan 8.310 nan 0.000 0.529 201 K N -2.407 117.725 120.400 -0.446 0.000 2.826 201 K HA 0.494 4.722 4.320 -0.153 0.000 0.292 201 K C 0.153 176.235 176.600 -0.864 0.000 0.946 201 K CA -0.544 55.187 56.287 -0.927 0.000 0.717 201 K CB -0.280 31.957 32.500 -0.438 0.000 1.366 201 K HN 0.004 nan 8.250 nan 0.000 0.357 202 G N 0.057 108.483 108.800 -0.623 0.000 2.160 202 G HA2 -0.268 3.600 3.960 -0.153 0.000 0.251 202 G HA3 -0.268 3.600 3.960 -0.153 0.000 0.251 202 G C -0.525 174.248 174.900 -0.211 0.000 1.008 202 G CA 0.511 45.418 45.100 -0.322 0.000 0.724 202 G HN 0.402 nan 8.290 nan 0.000 0.514 203 Y N 1.011 121.245 120.300 -0.111 0.000 2.411 203 Y HA 0.421 4.878 4.550 -0.154 0.000 0.333 203 Y C 1.578 177.408 175.900 -0.116 0.000 1.186 203 Y CA 0.004 58.028 58.100 -0.127 0.000 1.381 203 Y CB 0.801 39.160 38.460 -0.168 0.000 1.273 203 Y HN 0.335 nan 8.280 nan 0.000 0.546 204 T N -1.959 112.634 114.554 0.066 0.000 2.804 204 T HA 0.313 4.571 4.350 -0.153 0.000 0.272 204 T C 0.723 175.398 174.700 -0.042 0.000 0.986 204 T CA -1.101 60.994 62.100 -0.008 0.000 0.999 204 T CB 1.365 70.230 68.868 -0.005 0.000 1.307 204 T HN 0.592 nan 8.240 nan 0.000 0.586 205 K N 0.602 120.924 120.400 -0.130 0.000 2.281 205 K HA -0.095 4.133 4.320 -0.153 0.000 0.203 205 K C 2.480 179.048 176.600 -0.054 0.000 1.046 205 K CA 1.435 57.550 56.287 -0.287 0.000 0.938 205 K CB -0.345 31.772 32.500 -0.639 0.000 0.737 205 K HN 0.690 nan 8.250 nan 0.000 0.458 206 S N 1.548 117.244 115.700 -0.008 0.000 2.469 206 S HA -0.126 4.252 4.470 -0.153 0.000 0.238 206 S C 1.981 176.638 174.600 0.095 0.000 0.998 206 S CA 0.964 59.199 58.200 0.058 0.000 0.957 206 S CB -0.782 62.431 63.200 0.023 0.000 0.764 206 S HN 0.486 nan 8.310 nan 0.000 0.514 207 I N -0.746 119.855 120.570 0.052 0.000 2.493 207 I HA -0.033 4.045 4.170 -0.153 0.000 0.254 207 I C 1.460 177.676 176.117 0.165 0.000 1.160 207 I CA 1.433 62.765 61.300 0.054 0.000 1.445 207 I CB -0.457 37.508 38.000 -0.058 0.000 1.086 207 I HN -0.005 nan 8.210 nan 0.000 0.433 208 D N 1.764 122.274 120.400 0.184 0.000 2.149 208 D HA -0.047 4.501 4.640 -0.153 0.000 0.201 208 D C 2.386 178.781 176.300 0.159 0.000 0.972 208 D CA 1.097 55.210 54.000 0.188 0.000 0.835 208 D CB 0.028 40.992 40.800 0.273 0.000 0.966 208 D HN 0.351 nan 8.370 nan 0.000 0.476 209 I N 0.478 121.163 120.570 0.191 0.000 2.315 209 I HA -0.203 3.875 4.170 -0.153 0.000 0.248 209 I C 2.347 178.547 176.117 0.140 0.000 1.117 209 I CA 0.663 62.042 61.300 0.133 0.000 1.404 209 I CB -0.886 37.195 38.000 0.135 0.000 1.071 209 I HN 0.274 nan 8.210 nan 0.000 0.419 210 W N 2.211 123.533 121.300 0.035 0.000 2.355 210 W HA -0.209 4.358 4.660 -0.154 0.000 0.309 210 W C 2.485 179.058 176.519 0.091 0.000 1.206 210 W CA 1.725 59.102 57.345 0.054 0.000 1.284 210 W CB -0.328 29.149 29.460 0.029 0.000 1.145 210 W HN 0.085 nan 8.180 nan 0.000 0.502 211 S N 0.920 116.812 115.700 0.320 0.000 2.370 211 S HA -0.195 4.183 4.470 -0.153 0.000 0.226 211 S C 1.856 176.502 174.600 0.077 0.000 1.033 211 S CA 1.749 60.103 58.200 0.257 0.000 1.011 211 S CB -0.772 62.548 63.200 0.200 0.000 0.852 211 S HN 0.136 nan 8.310 nan 0.000 0.457 212 V N 1.681 121.595 119.914 -0.001 0.000 2.407 212 V HA -0.127 3.901 4.120 -0.153 0.000 0.248 212 V C 2.605 178.628 176.094 -0.119 0.000 1.055 212 V CA 1.836 64.096 62.300 -0.067 0.000 1.049 212 V CB -1.478 30.302 31.823 -0.071 0.000 0.662 212 V HN 0.592 nan 8.190 nan 0.000 0.455 213 G N -1.146 107.545 108.800 -0.181 0.000 2.418 213 G HA2 -0.254 3.614 3.960 -0.153 0.000 0.217 213 G HA3 -0.254 3.614 3.960 -0.153 0.000 0.217 213 G C 1.705 176.420 174.900 -0.308 0.000 1.158 213 G CA 1.298 46.215 45.100 -0.305 0.000 0.771 213 G HN 0.546 nan 8.290 nan 0.000 0.545 214 C N 0.280 119.442 119.300 -0.230 0.000 2.440 214 C HA 0.107 4.475 4.460 -0.153 0.000 0.278 214 C C 2.803 177.800 174.990 0.012 0.000 1.295 214 C CA 0.248 59.201 59.018 -0.108 0.000 1.738 214 C CB -0.910 26.891 27.740 0.102 0.000 1.987 214 C HN 0.464 nan 8.230 nan 0.000 0.492 215 I N 0.289 120.891 120.570 0.053 0.000 2.252 215 I HA -0.187 3.891 4.170 -0.153 0.000 0.245 215 I C 2.582 178.658 176.117 -0.069 0.000 1.102 215 I CA 1.225 62.541 61.300 0.026 0.000 1.385 215 I CB -0.464 37.507 38.000 -0.048 0.000 1.064 215 I HN 0.351 nan 8.210 nan 0.000 0.414 216 L N 0.820 121.957 121.223 -0.144 0.000 2.017 216 L HA -0.225 4.023 4.340 -0.153 0.000 0.208 216 L C 2.778 179.456 176.870 -0.320 0.000 1.073 216 L CA 1.879 56.592 54.840 -0.210 0.000 0.745 216 L CB -0.410 41.485 42.059 -0.273 0.000 0.894 216 L HN 0.250 nan 8.230 nan 0.000 0.432 217 A N -0.276 122.319 122.820 -0.375 0.000 1.883 217 A HA -0.312 3.916 4.320 -0.153 0.000 0.217 217 A C 2.140 179.553 177.584 -0.285 0.000 1.186 217 A CA 2.020 53.761 52.037 -0.494 0.000 0.624 217 A CB -0.649 18.158 19.000 -0.322 0.000 0.822 217 A HN 0.601 nan 8.150 nan 0.000 0.444 218 E N -0.756 119.369 120.200 -0.124 0.000 2.110 218 E HA -0.161 4.097 4.350 -0.153 0.000 0.193 218 E C 2.023 178.597 176.600 -0.044 0.000 0.988 218 E CA 1.262 57.647 56.400 -0.025 0.000 0.804 218 E CB -0.188 29.553 29.700 0.069 0.000 0.745 218 E HN 0.661 nan 8.360 nan 0.000 0.458 219 M N 0.054 119.606 119.600 -0.079 0.000 2.229 219 M HA -0.124 4.264 4.480 -0.153 0.000 0.264 219 M C 2.042 178.272 176.300 -0.117 0.000 1.063 219 M CA 0.983 56.247 55.300 -0.061 0.000 1.114 219 M CB -0.011 32.583 32.600 -0.010 0.000 1.387 219 M HN 0.220 nan 8.290 nan 0.000 0.420 220 L N -0.720 120.375 121.223 -0.212 0.000 2.291 220 L HA -0.104 4.144 4.340 -0.153 0.000 0.214 220 L C 2.011 178.866 176.870 -0.026 0.000 1.120 220 L CA 1.136 55.831 54.840 -0.242 0.000 0.799 220 L CB -0.312 41.358 42.059 -0.648 0.000 0.925 220 L HN 0.384 nan 8.230 nan 0.000 0.446 221 S N -3.617 112.121 115.700 0.063 0.000 2.817 221 S HA 0.128 4.506 4.470 -0.153 0.000 0.262 221 S C 0.552 175.209 174.600 0.095 0.000 1.051 221 S CA -0.125 58.177 58.200 0.170 0.000 1.185 221 S CB 0.118 63.519 63.200 0.335 0.000 1.152 221 S HN 0.367 nan 8.310 nan 0.000 0.653 222 N N 0.788 119.514 118.700 0.043 0.000 2.753 222 N HA -0.167 4.481 4.740 -0.153 0.000 0.251 222 N C -0.490 175.033 175.510 0.021 0.000 1.097 222 N CA 1.215 54.278 53.050 0.022 0.000 0.786 222 N CB -1.005 37.501 38.487 0.032 0.000 1.137 222 N HN 0.608 nan 8.380 nan 0.000 0.566 223 R N -0.221 120.297 120.500 0.030 0.000 2.686 223 R HA 0.457 4.705 4.340 -0.153 0.000 0.283 223 R C -2.648 173.631 176.300 -0.034 0.000 0.978 223 R CA -1.805 54.292 56.100 -0.005 0.000 0.897 223 R CB 1.803 32.090 30.300 -0.021 0.000 1.192 223 R HN -0.096 nan 8.270 nan 0.000 0.457 224 P HA 0.004 nan 4.420 nan 0.000 0.268 224 P C 0.208 177.329 177.300 -0.298 0.000 1.205 224 P CA 0.127 63.111 63.100 -0.194 0.000 0.771 224 P CB 0.939 32.404 31.700 -0.391 0.000 0.858 225 I N 1.540 121.900 120.570 -0.350 0.000 2.584 225 I HA -0.034 4.044 4.170 -0.153 0.000 0.255 225 I C 0.029 175.797 176.117 -0.581 0.000 1.145 225 I CA 0.913 61.915 61.300 -0.497 0.000 1.462 225 I CB 0.163 37.748 38.000 -0.691 0.000 1.102 225 I HN 0.053 nan 8.210 nan 0.000 0.433 226 F N 2.742 122.553 119.950 -0.232 0.000 2.531 226 F HA 0.400 4.834 4.527 -0.154 0.000 0.333 226 F C -2.261 173.083 175.800 -0.760 0.000 1.292 226 F CA -2.913 54.909 58.000 -0.296 0.000 1.184 226 F CB 0.197 39.181 39.000 -0.028 0.000 1.426 226 F HN -0.036 nan 8.300 nan 0.000 0.559 227 P HA 0.154 nan 4.420 nan 0.000 0.220 227 P C 0.637 177.307 177.300 -1.049 0.000 1.806 227 P CA 0.241 62.308 63.100 -1.722 0.000 0.976 227 P CB 0.341 31.116 31.700 -1.541 0.000 1.952 228 G N 1.602 110.013 108.800 -0.648 0.000 2.594 228 G HA2 0.036 3.904 3.960 -0.153 0.000 0.243 228 G HA3 0.036 3.904 3.960 -0.153 0.000 0.243 228 G C 0.530 175.479 174.900 0.081 0.000 1.229 228 G CA -0.348 44.618 45.100 -0.223 0.000 0.843 228 G HN 0.137 nan 8.290 nan 0.000 0.578 229 K N 0.123 120.524 120.400 0.002 0.000 2.372 229 K HA 0.183 4.411 4.320 -0.153 0.000 0.200 229 K C 0.341 177.017 176.600 0.127 0.000 1.022 229 K CA -0.004 56.346 56.287 0.105 0.000 1.125 229 K CB 0.087 32.669 32.500 0.137 0.000 0.855 229 K HN 0.793 nan 8.250 nan 0.000 0.524 230 H N -4.389 114.719 119.070 0.063 0.000 2.901 230 H HA -0.034 4.430 4.556 -0.154 0.000 0.267 230 H C 0.058 175.421 175.328 0.057 0.000 1.434 230 H CA -0.810 55.202 56.048 -0.060 0.000 1.215 230 H CB -0.226 29.453 29.762 -0.139 0.000 1.825 230 H HN -0.089 nan 8.280 nan 0.000 0.470 231 Y N 0.395 120.800 120.300 0.174 0.000 2.102 231 Y HA -0.252 4.205 4.550 -0.154 0.000 0.280 231 Y C 2.688 178.633 175.900 0.075 0.000 1.178 231 Y CA 1.533 59.678 58.100 0.074 0.000 1.146 231 Y CB -0.120 38.356 38.460 0.028 0.000 0.968 231 Y HN 0.301 nan 8.280 nan 0.000 0.504 232 L N -0.393 121.040 121.223 0.349 0.000 2.056 232 L HA -0.203 4.045 4.340 -0.153 0.000 0.207 232 L C 2.087 179.039 176.870 0.137 0.000 1.078 232 L CA 1.473 56.465 54.840 0.255 0.000 0.749 232 L CB -0.570 41.682 42.059 0.320 0.000 0.901 232 L HN 0.202 nan 8.230 nan 0.000 0.433 233 D N -0.349 119.962 120.400 -0.149 0.000 2.144 233 D HA -0.227 4.321 4.640 -0.153 0.000 0.199 233 D C 2.161 178.513 176.300 0.086 0.000 0.984 233 D CA 0.976 54.859 54.000 -0.196 0.000 0.834 233 D CB 0.177 40.590 40.800 -0.645 0.000 0.955 233 D HN 0.096 nan 8.370 nan 0.000 0.465 234 Q N -0.097 119.742 119.800 0.064 0.000 2.030 234 Q HA -0.102 4.146 4.340 -0.153 0.000 0.204 234 Q C 2.062 178.121 176.000 0.100 0.000 0.986 234 Q CA 1.202 57.072 55.803 0.111 0.000 0.843 234 Q CB -0.776 28.038 28.738 0.127 0.000 0.904 234 Q HN 0.375 nan 8.270 nan 0.000 0.420 235 L N 0.714 121.990 121.223 0.088 0.000 2.131 235 L HA -0.156 4.093 4.340 -0.153 0.000 0.210 235 L C 1.638 178.550 176.870 0.071 0.000 1.092 235 L CA 1.730 56.612 54.840 0.072 0.000 0.759 235 L CB -0.660 41.476 42.059 0.129 0.000 0.903 235 L HN 0.267 nan 8.230 nan 0.000 0.435 236 N N -1.118 117.634 118.700 0.086 0.000 2.188 236 N HA -0.186 4.462 4.740 -0.153 0.000 0.184 236 N C 1.784 177.285 175.510 -0.015 0.000 1.018 236 N CA 1.374 54.437 53.050 0.022 0.000 0.858 236 N CB -0.277 38.207 38.487 -0.005 0.000 0.989 236 N HN 0.527 nan 8.380 nan 0.000 0.426 237 H N 0.600 119.673 119.070 0.004 0.000 2.357 237 H HA 0.119 4.584 4.556 -0.153 0.000 0.301 237 H C 2.115 177.488 175.328 0.075 0.000 1.082 237 H CA 1.047 57.138 56.048 0.072 0.000 1.342 237 H CB -0.066 29.777 29.762 0.137 0.000 1.389 237 H HN 0.143 nan 8.280 nan 0.000 0.511 238 I N 0.109 120.660 120.570 -0.030 0.000 2.142 238 I HA -0.270 3.808 4.170 -0.153 0.000 0.240 238 I C 1.836 177.933 176.117 -0.035 0.000 1.078 238 I CA 1.234 62.338 61.300 -0.326 0.000 1.343 238 I CB -0.254 37.549 38.000 -0.329 0.000 1.046 238 I HN 0.221 nan 8.210 nan 0.000 0.405 239 L N 0.306 121.516 121.223 -0.023 0.000 2.201 239 L HA -0.072 4.176 4.340 -0.153 0.000 0.212 239 L C 2.566 179.393 176.870 -0.072 0.000 1.105 239 L CA 1.107 55.912 54.840 -0.058 0.000 0.775 239 L CB -1.057 40.947 42.059 -0.092 0.000 0.913 239 L HN 0.334 nan 8.230 nan 0.000 0.440 240 G N 0.014 108.788 108.800 -0.043 0.000 2.471 240 G HA2 -0.124 3.744 3.960 -0.153 0.000 0.219 240 G HA3 -0.124 3.744 3.960 -0.153 0.000 0.219 240 G C 1.542 176.413 174.900 -0.049 0.000 1.125 240 G CA 0.449 45.511 45.100 -0.063 0.000 0.775 240 G HN 0.318 nan 8.290 nan 0.000 0.548 241 I N -1.016 119.565 120.570 0.019 0.000 3.300 241 I HA 0.158 4.236 4.170 -0.153 0.000 0.279 241 I C 2.065 178.095 176.117 -0.144 0.000 1.172 241 I CA 0.003 61.279 61.300 -0.040 0.000 1.431 241 I CB 0.195 38.278 38.000 0.139 0.000 1.240 241 I HN 0.001 nan 8.210 nan 0.000 0.453 242 L N 0.830 122.038 121.223 -0.025 0.000 2.240 242 L HA 0.228 4.476 4.340 -0.153 0.000 0.211 242 L C 1.038 177.852 176.870 -0.093 0.000 1.106 242 L CA 1.018 55.841 54.840 -0.028 0.000 0.793 242 L CB -0.891 41.260 42.059 0.152 0.000 0.927 242 L HN 0.372 nan 8.230 nan 0.000 0.446 243 G N -1.721 107.001 108.800 -0.130 0.000 2.663 243 G HA2 -0.182 3.686 3.960 -0.153 0.000 0.686 243 G HA3 -0.182 3.686 3.960 -0.153 0.000 0.686 243 G C -0.285 174.465 174.900 -0.251 0.000 1.288 243 G CA -0.518 44.462 45.100 -0.201 0.000 0.836 243 G HN 0.055 nan 8.290 nan 0.000 0.584 244 S N 1.904 117.390 115.700 -0.356 0.000 2.560 244 S HA 0.424 4.802 4.470 -0.153 0.000 0.284 244 S C -1.607 172.810 174.600 -0.305 0.000 1.327 244 S CA -0.029 57.965 58.200 -0.343 0.000 1.055 244 S CB 0.770 63.746 63.200 -0.373 0.000 0.868 244 S HN 0.678 nan 8.310 nan 0.000 0.506 245 P HA 0.149 nan 4.420 nan 0.000 0.271 245 P C -0.295 176.892 177.300 -0.188 0.000 1.218 245 P CA -0.400 62.433 63.100 -0.445 0.000 0.780 245 P CB 0.441 31.686 31.700 -0.760 0.000 0.901 246 S N 0.969 116.612 115.700 -0.095 0.000 2.614 246 S HA 0.047 4.425 4.470 -0.153 0.000 0.265 246 S C 1.284 175.880 174.600 -0.006 0.000 1.303 246 S CA -0.516 57.671 58.200 -0.022 0.000 1.000 246 S CB 0.718 63.927 63.200 0.014 0.000 0.935 246 S HN 0.592 nan 8.310 nan 0.000 0.551 247 Q N 0.619 120.425 119.800 0.010 0.000 2.152 247 Q HA -0.227 4.021 4.340 -0.153 0.000 0.206 247 Q C 1.466 177.489 176.000 0.039 0.000 0.985 247 Q CA 1.964 57.779 55.803 0.019 0.000 0.863 247 Q CB -0.245 28.504 28.738 0.019 0.000 0.904 247 Q HN 0.843 nan 8.270 nan 0.000 0.422 248 E N 0.842 121.070 120.200 0.047 0.000 2.077 248 E HA -0.182 4.077 4.350 -0.153 0.000 0.193 248 E C 1.654 178.316 176.600 0.104 0.000 0.989 248 E CA 1.202 57.644 56.400 0.070 0.000 0.800 248 E CB -0.292 29.450 29.700 0.070 0.000 0.746 248 E HN 0.501 nan 8.360 nan 0.000 0.452 249 D N 0.905 121.370 120.400 0.109 0.000 2.144 249 D HA -0.090 4.458 4.640 -0.153 0.000 0.200 249 D C 1.965 178.390 176.300 0.209 0.000 0.978 249 D CA 0.345 54.460 54.000 0.193 0.000 0.833 249 D CB -0.134 40.770 40.800 0.174 0.000 0.961 249 D HN 0.054 nan 8.370 nan 0.000 0.470 250 L N 1.482 122.772 121.223 0.113 0.000 2.263 250 L HA -0.140 4.108 4.340 -0.153 0.000 0.216 250 L C 1.548 178.490 176.870 0.121 0.000 1.111 250 L CA 1.237 56.144 54.840 0.111 0.000 0.773 250 L CB -1.145 40.945 42.059 0.052 0.000 0.906 250 L HN 0.059 nan 8.230 nan 0.000 0.439 251 N N -0.560 118.209 118.700 0.115 0.000 2.453 251 N HA -0.126 4.522 4.740 -0.153 0.000 0.183 251 N C 1.834 177.423 175.510 0.132 0.000 1.041 251 N CA 1.305 54.418 53.050 0.105 0.000 0.900 251 N CB -0.336 38.206 38.487 0.091 0.000 0.961 251 N HN 0.583 nan 8.380 nan 0.000 0.443 252 C N -0.805 118.595 119.300 0.168 0.000 2.618 252 C HA 0.362 4.730 4.460 -0.153 0.000 0.264 252 C C 0.628 175.686 174.990 0.114 0.000 1.334 252 C CA -0.857 58.267 59.018 0.178 0.000 1.731 252 C CB -0.855 26.958 27.740 0.122 0.000 1.852 252 C HN -0.021 nan 8.230 nan 0.000 0.566 253 I N 3.467 124.109 120.570 0.120 0.000 2.291 253 I HA 0.223 4.301 4.170 -0.153 0.000 0.290 253 I C 1.198 177.363 176.117 0.080 0.000 1.050 253 I CA -0.782 60.577 61.300 0.099 0.000 1.245 253 I CB 0.501 38.583 38.000 0.136 0.000 1.405 253 I HN 0.435 nan 8.210 nan 0.000 0.478 254 I N 2.517 123.124 120.570 0.061 0.000 3.228 254 I HA 0.150 4.228 4.170 -0.153 0.000 0.279 254 I C 0.889 177.031 176.117 0.041 0.000 1.221 254 I CA 0.009 61.337 61.300 0.047 0.000 1.458 254 I CB -0.049 37.972 38.000 0.035 0.000 1.105 254 I HN 0.458 nan 8.210 nan 0.000 0.445 255 N N 1.933 120.659 118.700 0.043 0.000 2.452 255 N HA 0.135 4.783 4.740 -0.153 0.000 0.266 255 N C 0.891 176.431 175.510 0.050 0.000 1.209 255 N CA -0.103 52.971 53.050 0.040 0.000 0.929 255 N CB 0.818 39.328 38.487 0.039 0.000 1.063 255 N HN 0.263 nan 8.380 nan 0.000 0.472 256 L N 3.407 124.656 121.223 0.043 0.000 1.989 256 L HA -0.218 4.030 4.340 -0.153 0.000 0.211 256 L C 2.120 179.026 176.870 0.059 0.000 1.071 256 L CA 1.446 56.314 54.840 0.046 0.000 0.749 256 L CB -0.307 41.773 42.059 0.037 0.000 0.890 256 L HN 0.675 nan 8.230 nan 0.000 0.431 257 K N -0.261 120.175 120.400 0.059 0.000 2.097 257 K HA -0.104 4.124 4.320 -0.153 0.000 0.205 257 K C 2.209 178.878 176.600 0.115 0.000 1.050 257 K CA 1.206 57.539 56.287 0.076 0.000 0.938 257 K CB -0.231 32.301 32.500 0.055 0.000 0.718 257 K HN 0.295 nan 8.250 nan 0.000 0.442 258 A N 1.623 124.503 122.820 0.099 0.000 1.898 258 A HA -0.172 4.056 4.320 -0.153 0.000 0.216 258 A C 2.112 179.796 177.584 0.167 0.000 1.181 258 A CA 1.402 53.521 52.037 0.137 0.000 0.620 258 A CB -0.419 18.637 19.000 0.093 0.000 0.819 258 A HN 0.231 nan 8.150 nan 0.000 0.442 259 R N -0.237 120.333 120.500 0.116 0.000 2.075 259 R HA -0.174 4.074 4.340 -0.153 0.000 0.232 259 R C 2.036 178.385 176.300 0.083 0.000 1.126 259 R CA 1.826 57.983 56.100 0.096 0.000 0.963 259 R CB -0.377 29.966 30.300 0.072 0.000 0.858 259 R HN 0.558 nan 8.270 nan 0.000 0.435 260 N N -0.382 118.371 118.700 0.089 0.000 2.188 260 N HA -0.225 4.423 4.740 -0.153 0.000 0.184 260 N C 1.565 177.121 175.510 0.077 0.000 1.018 260 N CA 1.234 54.326 53.050 0.070 0.000 0.858 260 N CB -0.276 38.255 38.487 0.073 0.000 0.989 260 N HN 0.324 nan 8.380 nan 0.000 0.426 261 Y N 0.769 121.084 120.300 0.025 0.000 2.181 261 Y HA -0.059 4.399 4.550 -0.153 0.000 0.288 261 Y C 1.807 177.718 175.900 0.017 0.000 1.146 261 Y CA 1.475 59.590 58.100 0.026 0.000 1.164 261 Y CB -0.311 38.170 38.460 0.035 0.000 0.982 261 Y HN 0.093 nan 8.280 nan 0.000 0.515 262 L N -0.508 120.700 121.223 -0.025 0.000 2.046 262 L HA -0.228 4.020 4.340 -0.153 0.000 0.208 262 L C 2.201 178.988 176.870 -0.139 0.000 1.077 262 L CA 1.150 55.930 54.840 -0.101 0.000 0.747 262 L CB -0.568 41.494 42.059 0.005 0.000 0.896 262 L HN 0.243 nan 8.230 nan 0.000 0.432 263 L N -0.547 120.627 121.223 -0.081 0.000 2.551 263 L HA -0.075 4.173 4.340 -0.153 0.000 0.228 263 L C 2.425 179.242 176.870 -0.089 0.000 1.153 263 L CA 0.793 55.593 54.840 -0.066 0.000 0.851 263 L CB -0.381 41.662 42.059 -0.027 0.000 0.959 263 L HN 0.346 nan 8.230 nan 0.000 0.451 264 S N -1.296 114.316 115.700 -0.148 0.000 2.517 264 S HA 0.115 4.493 4.470 -0.153 0.000 0.214 264 S C 0.636 175.123 174.600 -0.189 0.000 0.991 264 S CA -0.351 57.761 58.200 -0.147 0.000 0.906 264 S CB 0.080 63.192 63.200 -0.147 0.000 0.789 264 S HN 0.071 nan 8.310 nan 0.000 0.513 265 L N 3.119 124.188 121.223 -0.257 0.000 2.397 265 L HA 0.521 4.769 4.340 -0.153 0.000 0.271 265 L C -2.268 174.522 176.870 -0.132 0.000 1.148 265 L CA -1.861 52.839 54.840 -0.233 0.000 0.825 265 L CB -0.130 41.759 42.059 -0.283 0.000 1.117 265 L HN 0.086 nan 8.230 nan 0.000 0.456 266 P HA 0.059 nan 4.420 nan 0.000 0.271 266 P C -0.493 176.778 177.300 -0.047 0.000 1.218 266 P CA -0.220 62.849 63.100 -0.050 0.000 0.780 266 P CB 0.275 31.948 31.700 -0.045 0.000 0.901 267 H N 3.172 122.197 119.070 -0.076 0.000 2.897 267 H HA 0.141 4.606 4.556 -0.153 0.000 0.347 267 H C -0.440 174.843 175.328 -0.074 0.000 1.068 267 H CA 0.687 56.689 56.048 -0.076 0.000 1.426 267 H CB 0.530 30.254 29.762 -0.065 0.000 1.410 267 H HN 0.324 nan 8.280 nan 0.000 0.597 268 K N 3.907 123.843 120.400 -0.773 0.000 2.468 268 K HA 0.268 4.496 4.320 -0.153 0.000 0.252 268 K C -0.638 175.664 176.600 -0.497 0.000 0.932 268 K CA -0.717 55.313 56.287 -0.428 0.000 0.794 268 K CB 2.048 34.383 32.500 -0.276 0.000 1.241 268 K HN 0.654 nan 8.250 nan 0.000 0.428 269 N N 1.282 119.869 118.700 -0.188 0.000 2.493 269 N HA 0.110 4.758 4.740 -0.153 0.000 0.275 269 N C -0.788 174.645 175.510 -0.129 0.000 1.186 269 N CA -0.661 52.336 53.050 -0.088 0.000 0.978 269 N CB 0.966 39.449 38.487 -0.007 0.000 1.184 269 N HN 0.318 nan 8.380 nan 0.000 0.487 270 K N 1.120 121.451 120.400 -0.115 0.000 2.298 270 K HA 0.186 4.414 4.320 -0.153 0.000 0.280 270 K C -1.057 175.433 176.600 -0.183 0.000 1.032 270 K CA -0.378 55.812 56.287 -0.161 0.000 0.958 270 K CB 0.605 33.018 32.500 -0.145 0.000 0.978 270 K HN 0.187 nan 8.250 nan 0.000 0.472 271 V N 6.929 126.690 119.914 -0.254 0.000 2.383 271 V HA 0.222 4.250 4.120 -0.153 0.000 0.275 271 V C -2.140 173.743 176.094 -0.353 0.000 1.036 271 V CA -2.051 60.100 62.300 -0.248 0.000 0.889 271 V CB 1.028 32.711 31.823 -0.234 0.000 0.985 271 V HN 0.848 nan 8.190 nan 0.000 0.459 272 P HA 0.039 nan 4.420 nan 0.000 0.265 272 P C 0.166 177.378 177.300 -0.147 0.000 1.193 272 P CA 0.192 63.175 63.100 -0.196 0.000 0.765 272 P CB 0.416 32.075 31.700 -0.069 0.000 0.823 273 W N 2.433 123.760 121.300 0.046 0.000 2.338 273 W HA -0.233 4.335 4.660 -0.153 0.000 0.304 273 W C 2.021 178.600 176.519 0.100 0.000 1.212 273 W CA 1.379 58.783 57.345 0.099 0.000 1.264 273 W CB -0.991 28.543 29.460 0.123 0.000 1.142 273 W HN 0.484 nan 8.180 nan 0.000 0.512 274 N N 0.370 119.234 118.700 0.273 0.000 2.520 274 N HA -0.113 4.535 4.740 -0.153 0.000 0.185 274 N C 1.448 177.010 175.510 0.087 0.000 1.068 274 N CA 1.032 54.188 53.050 0.177 0.000 0.911 274 N CB -0.401 38.162 38.487 0.127 0.000 0.961 274 N HN 0.126 nan 8.380 nan 0.000 0.446 275 R N -0.198 120.318 120.500 0.028 0.000 2.112 275 R HA 0.209 4.457 4.340 -0.153 0.000 0.216 275 R C 1.825 178.061 176.300 -0.107 0.000 1.080 275 R CA 0.543 56.620 56.100 -0.038 0.000 0.996 275 R CB -0.185 30.075 30.300 -0.066 0.000 0.902 275 R HN 0.302 nan 8.270 nan 0.000 0.449 276 L N -0.341 120.770 121.223 -0.187 0.000 2.131 276 L HA 0.003 4.251 4.340 -0.153 0.000 0.206 276 L C 0.223 176.686 176.870 -0.678 0.000 1.087 276 L CA 0.994 55.532 54.840 -0.504 0.000 0.767 276 L CB 0.130 41.743 42.059 -0.744 0.000 0.917 276 L HN 0.032 nan 8.230 nan 0.000 0.441 277 F N -0.362 119.629 119.950 0.070 0.000 2.531 277 F HA 0.305 4.740 4.527 -0.153 0.000 0.333 277 F C -1.525 174.298 175.800 0.039 0.000 1.292 277 F CA -2.190 55.836 58.000 0.043 0.000 1.184 277 F CB 0.080 39.096 39.000 0.027 0.000 1.426 277 F HN -0.157 nan 8.300 nan 0.000 0.559 278 P HA -0.123 nan 4.420 nan 0.000 0.222 278 P C 0.184 177.544 177.300 0.100 0.000 1.147 278 P CA 1.416 64.575 63.100 0.097 0.000 0.790 278 P CB 0.295 32.026 31.700 0.052 0.000 0.780 279 N N -0.697 118.076 118.700 0.121 0.000 2.236 279 N HA 0.225 4.873 4.740 -0.153 0.000 0.196 279 N C 0.523 176.091 175.510 0.096 0.000 1.114 279 N CA -0.415 52.697 53.050 0.103 0.000 0.859 279 N CB 0.237 38.791 38.487 0.111 0.000 0.982 279 N HN 0.097 nan 8.380 nan 0.000 0.493 280 A N 0.778 123.657 122.820 0.098 0.000 2.322 280 A HA 0.114 4.342 4.320 -0.153 0.000 0.269 280 A C -0.067 177.527 177.584 0.017 0.000 1.094 280 A CA -0.392 51.663 52.037 0.029 0.000 0.807 280 A CB 0.370 19.352 19.000 -0.030 0.000 1.047 280 A HN 0.116 nan 8.150 nan 0.000 0.487 281 D N 1.277 121.670 120.400 -0.012 0.000 2.458 281 D HA 0.078 4.626 4.640 -0.153 0.000 0.243 281 D C 1.148 177.430 176.300 -0.030 0.000 1.146 281 D CA 0.527 54.538 54.000 0.019 0.000 0.877 281 D CB 0.928 41.786 40.800 0.095 0.000 1.176 281 D HN 0.327 nan 8.370 nan 0.000 0.461 282 S N 3.433 119.146 115.700 0.022 0.000 2.383 282 S HA -0.190 4.188 4.470 -0.153 0.000 0.229 282 S C 1.658 176.265 174.600 0.011 0.000 1.030 282 S CA 1.174 59.389 58.200 0.025 0.000 1.002 282 S CB 0.045 63.276 63.200 0.052 0.000 0.829 282 S HN 0.553 nan 8.310 nan 0.000 0.467 283 K N 1.241 121.671 120.400 0.051 0.000 2.097 283 K HA 0.087 4.315 4.320 -0.153 0.000 0.205 283 K C 2.388 178.919 176.600 -0.116 0.000 1.050 283 K CA 1.014 57.381 56.287 0.134 0.000 0.938 283 K CB -0.272 32.414 32.500 0.310 0.000 0.718 283 K HN 0.322 nan 8.250 nan 0.000 0.442 284 A N 1.426 123.937 122.820 -0.515 0.000 1.933 284 A HA -0.120 4.108 4.320 -0.153 0.000 0.218 284 A C 2.084 179.304 177.584 -0.606 0.000 1.175 284 A CA 1.213 52.626 52.037 -1.041 0.000 0.628 284 A CB -0.598 17.680 19.000 -1.203 0.000 0.814 284 A HN 0.147 nan 8.150 nan 0.000 0.444 285 L N -0.788 120.208 121.223 -0.379 0.000 2.093 285 L HA -0.175 4.073 4.340 -0.153 0.000 0.208 285 L C 2.361 179.064 176.870 -0.278 0.000 1.085 285 L CA 1.764 56.414 54.840 -0.318 0.000 0.755 285 L CB -0.619 41.391 42.059 -0.081 0.000 0.904 285 L HN 0.481 nan 8.230 nan 0.000 0.435 286 D N 0.276 120.597 120.400 -0.132 0.000 2.117 286 D HA -0.224 4.324 4.640 -0.153 0.000 0.197 286 D C 2.070 178.284 176.300 -0.143 0.000 0.987 286 D CA 0.869 54.859 54.000 -0.016 0.000 0.829 286 D CB 0.134 41.029 40.800 0.160 0.000 0.961 286 D HN 0.093 nan 8.370 nan 0.000 0.460 287 L N 0.082 121.042 121.223 -0.438 0.000 2.093 287 L HA 0.041 4.289 4.340 -0.153 0.000 0.208 287 L C 2.001 178.598 176.870 -0.455 0.000 1.085 287 L CA 1.255 55.694 54.840 -0.668 0.000 0.755 287 L CB -0.958 40.512 42.059 -0.981 0.000 0.904 287 L HN 0.228 nan 8.230 nan 0.000 0.435 288 L N -0.141 120.755 121.223 -0.545 0.000 2.042 288 L HA -0.225 4.024 4.340 -0.153 0.000 0.210 288 L C 2.128 178.604 176.870 -0.658 0.000 1.076 288 L CA 2.274 56.716 54.840 -0.663 0.000 0.749 288 L CB -0.967 40.546 42.059 -0.909 0.000 0.893 288 L HN 0.476 nan 8.230 nan 0.000 0.432 289 D N -0.737 119.312 120.400 -0.585 0.000 2.144 289 D HA -0.217 4.331 4.640 -0.153 0.000 0.199 289 D C 2.045 178.356 176.300 0.019 0.000 0.984 289 D CA 1.464 55.371 54.000 -0.155 0.000 0.834 289 D CB 0.041 40.925 40.800 0.142 0.000 0.955 289 D HN 0.370 nan 8.370 nan 0.000 0.465 290 K N -0.859 119.513 120.400 -0.047 0.000 2.296 290 K HA 0.056 4.284 4.320 -0.153 0.000 0.200 290 K C 2.031 178.638 176.600 0.011 0.000 1.048 290 K CA 0.633 56.933 56.287 0.022 0.000 0.966 290 K CB 0.083 32.601 32.500 0.030 0.000 0.754 290 K HN 0.288 nan 8.250 nan 0.000 0.466 291 M N 0.166 119.718 119.600 -0.081 0.000 2.334 291 M HA 0.014 4.402 4.480 -0.153 0.000 0.266 291 M C 0.803 177.070 176.300 -0.055 0.000 1.082 291 M CA 0.968 56.225 55.300 -0.072 0.000 1.141 291 M CB 0.251 32.749 32.600 -0.169 0.000 1.380 291 M HN -0.000 nan 8.290 nan 0.000 0.440 292 L N 1.201 122.355 121.223 -0.115 0.000 2.990 292 L HA 0.200 4.448 4.340 -0.153 0.000 0.231 292 L C -0.380 176.685 176.870 0.325 0.000 1.341 292 L CA -0.287 54.474 54.840 -0.131 0.000 1.208 292 L CB -0.551 41.383 42.059 -0.207 0.000 1.571 292 L HN 0.017 nan 8.230 nan 0.000 0.453 293 T N -0.408 114.372 114.554 0.375 0.000 2.767 293 T HA 0.093 4.351 4.350 -0.153 0.000 0.288 293 T C 0.787 175.752 174.700 0.441 0.000 0.963 293 T CA -0.352 61.976 62.100 0.380 0.000 1.019 293 T CB 1.337 70.353 68.868 0.246 0.000 0.923 293 T HN 0.210 nan 8.240 nan 0.000 0.468 294 F N 3.600 123.723 119.950 0.288 0.000 2.091 294 F HA -0.119 4.316 4.527 -0.153 0.000 0.299 294 F C 1.403 177.219 175.800 0.027 0.000 1.103 294 F CA 1.210 59.294 58.000 0.139 0.000 1.228 294 F CB 0.088 39.137 39.000 0.082 0.000 0.984 294 F HN 0.455 nan 8.300 nan 0.000 0.477 295 N N 1.193 119.984 118.700 0.152 0.000 2.431 295 N HA 0.039 4.687 4.740 -0.153 0.000 0.265 295 N C -2.028 173.402 175.510 -0.134 0.000 1.184 295 N CA -1.512 51.533 53.050 -0.008 0.000 0.943 295 N CB 1.181 39.755 38.487 0.144 0.000 1.080 295 N HN -0.000 nan 8.380 nan 0.000 0.477 296 P HA -0.126 nan 4.420 nan 0.000 0.217 296 P C 0.239 177.392 177.300 -0.245 0.000 1.148 296 P CA 1.580 64.481 63.100 -0.332 0.000 0.828 296 P CB 0.089 31.509 31.700 -0.467 0.000 0.783 297 H N -1.450 117.637 119.070 0.027 0.000 2.502 297 H HA 0.068 4.532 4.556 -0.154 0.000 0.283 297 H C 1.552 176.914 175.328 0.056 0.000 1.015 297 H CA 0.609 56.679 56.048 0.037 0.000 1.298 297 H CB -0.061 29.721 29.762 0.033 0.000 1.411 297 H HN -0.018 nan 8.280 nan 0.000 0.556 298 K N 0.856 121.335 120.400 0.131 0.000 2.356 298 K HA 0.081 4.309 4.320 -0.153 0.000 0.195 298 K C 0.714 177.382 176.600 0.113 0.000 1.037 298 K CA -0.033 56.331 56.287 0.127 0.000 1.014 298 K CB 0.252 32.833 32.500 0.136 0.000 0.815 298 K HN 0.182 nan 8.250 nan 0.000 0.507 299 R N 1.594 122.155 120.500 0.101 0.000 2.585 299 R HA 0.066 4.314 4.340 -0.153 0.000 0.275 299 R C 0.228 176.584 176.300 0.094 0.000 1.018 299 R CA -0.030 56.136 56.100 0.110 0.000 1.072 299 R CB 0.162 30.531 30.300 0.115 0.000 0.953 299 R HN 0.074 nan 8.270 nan 0.000 0.419 300 I N 3.210 123.831 120.570 0.085 0.000 2.752 300 I HA -0.075 4.003 4.170 -0.153 0.000 0.287 300 I C 0.229 176.392 176.117 0.077 0.000 1.188 300 I CA 0.494 61.839 61.300 0.074 0.000 1.427 300 I CB 0.497 38.532 38.000 0.059 0.000 1.365 300 I HN 0.678 nan 8.210 nan 0.000 0.585 301 E N 4.630 124.876 120.200 0.077 0.000 2.345 301 E HA 0.035 4.293 4.350 -0.153 0.000 0.259 301 E C 0.679 177.335 176.600 0.093 0.000 1.117 301 E CA -0.390 56.063 56.400 0.088 0.000 0.913 301 E CB 1.839 31.585 29.700 0.078 0.000 1.057 301 E HN 0.602 nan 8.360 nan 0.000 0.432 302 V N 1.866 121.857 119.914 0.128 0.000 2.332 302 V HA -0.273 3.755 4.120 -0.153 0.000 0.248 302 V C 2.021 178.164 176.094 0.082 0.000 1.055 302 V CA 2.549 64.909 62.300 0.100 0.000 1.038 302 V CB -0.227 31.663 31.823 0.111 0.000 0.651 302 V HN 0.691 nan 8.190 nan 0.000 0.450 303 E N -0.035 120.223 120.200 0.095 0.000 2.110 303 E HA -0.242 4.016 4.350 -0.153 0.000 0.193 303 E C 2.174 178.807 176.600 0.056 0.000 0.988 303 E CA 1.812 58.275 56.400 0.105 0.000 0.804 303 E CB -0.294 29.473 29.700 0.113 0.000 0.745 303 E HN 0.806 nan 8.360 nan 0.000 0.458 304 Q N -0.398 119.430 119.800 0.046 0.000 2.123 304 Q HA -0.002 4.246 4.340 -0.153 0.000 0.199 304 Q C 2.229 178.236 176.000 0.013 0.000 0.966 304 Q CA 1.183 56.999 55.803 0.020 0.000 0.845 304 Q CB -0.173 28.593 28.738 0.047 0.000 0.907 304 Q HN 0.338 nan 8.270 nan 0.000 0.439 305 A N 1.375 124.217 122.820 0.036 0.000 1.883 305 A HA -0.170 4.058 4.320 -0.153 0.000 0.217 305 A C 2.111 179.717 177.584 0.038 0.000 1.186 305 A CA 1.198 53.261 52.037 0.043 0.000 0.624 305 A CB -0.769 18.246 19.000 0.026 0.000 0.822 305 A HN 0.298 nan 8.150 nan 0.000 0.444 306 L N -0.852 120.376 121.223 0.009 0.000 2.131 306 L HA -0.184 4.064 4.340 -0.153 0.000 0.210 306 L C 2.804 179.423 176.870 -0.417 0.000 1.092 306 L CA 0.988 55.835 54.840 0.012 0.000 0.759 306 L CB -0.332 41.859 42.059 0.219 0.000 0.903 306 L HN 0.440 nan 8.230 nan 0.000 0.435 307 A N -2.232 120.218 122.820 -0.617 0.000 2.208 307 A HA -0.085 4.143 4.320 -0.153 0.000 0.209 307 A C 1.036 178.449 177.584 -0.285 0.000 1.161 307 A CA -0.013 51.543 52.037 -0.803 0.000 0.782 307 A CB -0.684 18.014 19.000 -0.504 0.000 0.816 307 A HN 0.332 nan 8.150 nan 0.000 0.477 308 H N 0.968 119.934 119.070 -0.174 0.000 2.897 308 H HA 0.044 4.508 4.556 -0.153 0.000 0.347 308 H C -1.441 173.878 175.328 -0.015 0.000 1.068 308 H CA -0.795 55.223 56.048 -0.050 0.000 1.426 308 H CB 1.125 30.895 29.762 0.013 0.000 1.410 308 H HN 0.083 nan 8.280 nan 0.000 0.597 309 P HA -0.220 nan 4.420 nan 0.000 0.217 309 P C 1.341 178.731 177.300 0.150 0.000 1.148 309 P CA 1.248 64.300 63.100 -0.081 0.000 0.828 309 P CB -0.201 31.389 31.700 -0.184 0.000 0.783 310 Y N 1.033 121.523 120.300 0.317 0.000 2.256 310 Y HA -0.117 4.341 4.550 -0.154 0.000 0.288 310 Y C 1.883 177.865 175.900 0.138 0.000 1.155 310 Y CA 1.365 59.590 58.100 0.208 0.000 1.203 310 Y CB -0.909 37.654 38.460 0.171 0.000 0.980 310 Y HN -0.171 nan 8.280 nan 0.000 0.530 311 L N 0.916 122.196 121.223 0.095 0.000 2.741 311 L HA 0.082 4.330 4.340 -0.153 0.000 0.237 311 L C 1.927 178.808 176.870 0.019 0.000 1.178 311 L CA 0.236 55.099 54.840 0.038 0.000 0.973 311 L CB -0.385 41.804 42.059 0.217 0.000 1.255 311 L HN 0.262 nan 8.230 nan 0.000 0.498 312 E N 1.113 121.298 120.200 -0.026 0.000 2.130 312 E HA -0.338 3.920 4.350 -0.153 0.000 0.196 312 E C 1.654 178.186 176.600 -0.112 0.000 0.998 312 E CA 1.605 57.989 56.400 -0.027 0.000 0.806 312 E CB -0.267 29.410 29.700 -0.038 0.000 0.738 312 E HN 0.754 nan 8.360 nan 0.000 0.459 313 Q N -0.440 119.199 119.800 -0.268 0.000 2.436 313 Q HA -0.115 4.133 4.340 -0.153 0.000 0.209 313 Q C 0.741 176.362 176.000 -0.632 0.000 0.965 313 Q CA 1.043 56.572 55.803 -0.457 0.000 0.910 313 Q CB -0.118 28.253 28.738 -0.612 0.000 0.980 313 Q HN 0.396 nan 8.270 nan 0.000 0.491 314 Y N -1.444 118.686 120.300 -0.283 0.000 2.467 314 Y HA 0.185 4.644 4.550 -0.153 0.000 0.259 314 Y C 0.162 175.763 175.900 -0.498 0.000 1.084 314 Y CA -1.235 56.510 58.100 -0.591 0.000 1.275 314 Y CB 0.199 37.941 38.460 -1.197 0.000 1.208 314 Y HN 0.090 nan 8.280 nan 0.000 0.511 315 Y N 2.850 123.071 120.300 -0.133 0.000 2.717 315 Y HA 0.205 4.663 4.550 -0.154 0.000 0.330 315 Y C -0.118 175.824 175.900 0.070 0.000 1.217 315 Y CA -0.011 58.146 58.100 0.094 0.000 1.506 315 Y CB 0.277 38.798 38.460 0.102 0.000 1.268 315 Y HN 0.103 nan 8.280 nan 0.000 0.561 316 D N 8.476 128.724 120.400 -0.253 0.000 2.668 316 D HA 0.126 4.674 4.640 -0.153 0.000 0.234 316 D C -2.381 173.745 176.300 -0.290 0.000 1.349 316 D CA -1.124 52.713 54.000 -0.271 0.000 0.889 316 D CB 1.055 41.817 40.800 -0.063 0.000 1.520 316 D HN 0.316 nan 8.370 nan 0.000 0.521 317 P HA -0.121 nan 4.420 nan 0.000 0.229 317 P C 1.093 178.327 177.300 -0.109 0.000 1.150 317 P CA 0.661 63.598 63.100 -0.271 0.000 0.765 317 P CB 0.169 31.698 31.700 -0.284 0.000 0.783 318 S N -1.608 114.032 115.700 -0.099 0.000 2.496 318 S HA -0.018 4.360 4.470 -0.153 0.000 0.224 318 S C 0.993 175.580 174.600 -0.021 0.000 0.996 318 S CA 0.352 58.524 58.200 -0.047 0.000 0.927 318 S CB -0.511 62.663 63.200 -0.044 0.000 0.774 318 S HN -0.028 nan 8.310 nan 0.000 0.524 319 D N 1.125 121.519 120.400 -0.012 0.000 2.963 319 D HA 0.289 4.837 4.640 -0.153 0.000 0.361 319 D C -0.993 175.339 176.300 0.053 0.000 1.317 319 D CA -0.174 53.837 54.000 0.018 0.000 0.832 319 D CB 0.160 40.977 40.800 0.028 0.000 1.135 319 D HN 0.403 nan 8.370 nan 0.000 0.476 320 E N 1.061 121.293 120.200 0.055 0.000 3.117 320 E HA 0.253 4.511 4.350 -0.153 0.000 0.262 320 E C -2.453 174.223 176.600 0.127 0.000 1.202 320 E CA -1.684 54.778 56.400 0.104 0.000 0.853 320 E CB 1.368 31.134 29.700 0.111 0.000 1.426 320 E HN 0.166 nan 8.360 nan 0.000 0.387 321 P HA -0.051 nan 4.420 nan 0.000 0.266 321 P C -0.384 177.101 177.300 0.308 0.000 1.186 321 P CA 0.492 63.708 63.100 0.193 0.000 0.767 321 P CB 0.406 32.200 31.700 0.156 0.000 0.820 322 I N -1.684 119.004 120.570 0.195 0.000 3.002 322 I HA 0.798 4.876 4.170 -0.153 0.000 0.310 322 I C -0.504 175.541 176.117 -0.120 0.000 1.087 322 I CA -1.870 59.449 61.300 0.031 0.000 1.017 322 I CB 2.245 40.228 38.000 -0.029 0.000 1.226 322 I HN 0.198 nan 8.210 nan 0.000 0.443 323 A N 2.557 125.056 122.820 -0.535 0.000 2.488 323 A HA 0.260 4.488 4.320 -0.153 0.000 0.249 323 A C 0.693 178.129 177.584 -0.246 0.000 1.083 323 A CA -0.187 51.521 52.037 -0.548 0.000 0.768 323 A CB 0.089 18.633 19.000 -0.760 0.000 1.017 323 A HN 0.875 nan 8.150 nan 0.000 0.496 324 E N 1.656 121.770 120.200 -0.143 0.000 2.150 324 E HA 0.126 4.384 4.350 -0.153 0.000 0.193 324 E C 0.672 177.197 176.600 -0.125 0.000 0.985 324 E CA 1.565 57.908 56.400 -0.094 0.000 0.814 324 E CB -0.038 29.634 29.700 -0.046 0.000 0.752 324 E HN 0.717 nan 8.360 nan 0.000 0.466 325 A N 1.312 124.025 122.820 -0.179 0.000 2.375 325 A HA 0.525 4.753 4.320 -0.153 0.000 0.291 325 A C -2.646 174.742 177.584 -0.328 0.000 1.160 325 A CA -1.610 50.308 52.037 -0.199 0.000 0.747 325 A CB 0.640 19.550 19.000 -0.150 0.000 1.170 325 A HN -0.108 nan 8.150 nan 0.000 0.458 326 P HA 0.359 nan 4.420 nan 0.000 0.275 326 P C -0.690 176.443 177.300 -0.278 0.000 1.227 326 P CA 0.023 62.948 63.100 -0.292 0.000 0.781 326 P CB 0.215 31.818 31.700 -0.162 0.000 0.906 327 F N 1.913 121.839 119.950 -0.041 0.000 2.504 327 F HA 0.084 4.522 4.527 -0.149 0.000 0.369 327 F C 1.898 177.582 175.800 -0.193 0.000 1.082 327 F CA 0.132 58.088 58.000 -0.074 0.000 1.216 327 F CB 0.611 39.627 39.000 0.027 0.000 1.108 327 F HN 0.343 nan 8.300 nan 0.000 0.554 328 K N 2.217 122.430 120.400 -0.311 0.000 2.334 328 K HA 0.161 4.389 4.320 -0.153 0.000 0.195 328 K C -0.511 175.887 176.600 -0.336 0.000 1.045 328 K CA 0.410 56.431 56.287 -0.442 0.000 1.004 328 K CB 0.183 32.298 32.500 -0.641 0.000 0.837 328 K HN 0.384 nan 8.250 nan 0.000 0.510 329 F N 1.089 121.118 119.950 0.131 0.000 2.563 329 F HA 0.519 4.956 4.527 -0.151 0.000 0.316 329 F C -0.502 175.362 175.800 0.106 0.000 1.076 329 F CA -2.506 55.562 58.000 0.114 0.000 0.921 329 F CB 0.764 39.819 39.000 0.091 0.000 1.209 329 F HN -0.241 nan 8.300 nan 0.000 0.462 330 D N 2.126 122.751 120.400 0.375 0.000 2.294 330 D HA 0.478 5.026 4.640 -0.153 0.000 0.250 330 D C -0.389 176.090 176.300 0.298 0.000 1.058 330 D CA -0.600 53.565 54.000 0.274 0.000 0.950 330 D CB 1.083 41.981 40.800 0.164 0.000 1.158 330 D HN 0.583 nan 8.370 nan 0.000 0.453 331 M N 0.816 120.521 119.600 0.175 0.000 2.188 331 M HA 0.298 4.686 4.480 -0.153 0.000 0.357 331 M C -0.049 176.320 176.300 0.115 0.000 1.204 331 M CA -0.524 54.835 55.300 0.097 0.000 1.095 331 M CB 1.301 33.923 32.600 0.037 0.000 1.604 331 M HN 0.365 nan 8.290 nan 0.000 0.464 332 E N 4.143 124.358 120.200 0.025 0.000 1.795 332 E HA 0.126 4.384 4.350 -0.153 0.000 0.261 332 E C -0.265 176.357 176.600 0.036 0.000 1.238 332 E CA -0.102 56.307 56.400 0.014 0.000 1.001 332 E CB 0.000 29.665 29.700 -0.058 0.000 1.065 332 E HN 0.878 nan 8.360 nan 0.000 0.418 333 L N 3.084 124.349 121.223 0.069 0.000 2.693 333 L HA 0.116 4.364 4.340 -0.153 0.000 0.235 333 L C 1.422 178.315 176.870 0.037 0.000 1.127 333 L CA -0.186 54.684 54.840 0.050 0.000 0.914 333 L CB 0.188 42.282 42.059 0.058 0.000 1.193 333 L HN 0.431 nan 8.230 nan 0.000 0.502 334 D N 0.455 120.869 120.400 0.023 0.000 2.216 334 D HA -0.132 4.416 4.640 -0.153 0.000 0.208 334 D C 0.983 177.263 176.300 -0.033 0.000 0.960 334 D CA 1.061 55.046 54.000 -0.024 0.000 0.861 334 D CB 0.525 41.255 40.800 -0.117 0.000 0.985 334 D HN 0.201 nan 8.370 nan 0.000 0.493 335 D N -0.418 119.966 120.400 -0.027 0.000 2.336 335 D HA -0.006 4.542 4.640 -0.153 0.000 0.229 335 D C -0.411 175.884 176.300 -0.009 0.000 1.061 335 D CA 0.086 54.073 54.000 -0.022 0.000 0.875 335 D CB 0.186 40.977 40.800 -0.016 0.000 0.904 335 D HN -0.044 nan 8.370 nan 0.000 0.525 336 L N 1.180 122.403 121.223 0.000 0.000 2.282 336 L HA 0.437 4.685 4.340 -0.153 0.000 0.288 336 L C -2.054 174.824 176.870 0.014 0.000 1.033 336 L CA -2.118 52.727 54.840 0.008 0.000 0.807 336 L CB 1.372 43.441 42.059 0.016 0.000 1.209 336 L HN -0.147 nan 8.230 nan 0.000 0.423 337 P HA 0.099 nan 4.420 nan 0.000 0.269 337 P C 0.266 177.583 177.300 0.029 0.000 1.215 337 P CA -0.430 62.677 63.100 0.012 0.000 0.780 337 P CB 0.499 32.201 31.700 0.003 0.000 0.898 338 K N 1.438 121.859 120.400 0.036 0.000 2.103 338 K HA -0.233 3.995 4.320 -0.153 0.000 0.207 338 K C 1.063 177.709 176.600 0.077 0.000 1.048 338 K CA 1.775 58.103 56.287 0.068 0.000 0.930 338 K CB -0.503 32.038 32.500 0.068 0.000 0.716 338 K HN 0.237 nan 8.250 nan 0.000 0.444 339 E N 1.530 121.753 120.200 0.038 0.000 2.118 339 E HA -0.160 4.098 4.350 -0.153 0.000 0.195 339 E C 1.884 178.494 176.600 0.018 0.000 0.992 339 E CA 1.452 57.862 56.400 0.016 0.000 0.804 339 E CB -0.053 29.640 29.700 -0.012 0.000 0.741 339 E HN 0.424 nan 8.360 nan 0.000 0.458 340 K N 0.097 120.512 120.400 0.024 0.000 2.366 340 K HA 0.023 4.251 4.320 -0.153 0.000 0.198 340 K C 1.615 178.247 176.600 0.053 0.000 1.044 340 K CA 0.349 56.651 56.287 0.026 0.000 0.973 340 K CB 0.161 32.670 32.500 0.016 0.000 0.767 340 K HN 0.101 nan 8.250 nan 0.000 0.475 341 L N 0.499 121.770 121.223 0.079 0.000 2.102 341 L HA -0.058 4.190 4.340 -0.153 0.000 0.202 341 L C 2.529 179.503 176.870 0.173 0.000 1.076 341 L CA 0.930 55.838 54.840 0.112 0.000 0.761 341 L CB -0.420 41.709 42.059 0.116 0.000 0.921 341 L HN 0.143 nan 8.230 nan 0.000 0.444 342 K N 0.704 121.232 120.400 0.214 0.000 2.113 342 K HA -0.283 3.945 4.320 -0.153 0.000 0.208 342 K C 1.914 178.588 176.600 0.125 0.000 1.047 342 K CA 1.893 58.332 56.287 0.253 0.000 0.928 342 K CB 0.024 32.566 32.500 0.070 0.000 0.716 342 K HN 0.266 nan 8.250 nan 0.000 0.446 343 E N 0.539 120.782 120.200 0.071 0.000 2.012 343 E HA -0.195 4.063 4.350 -0.153 0.000 0.197 343 E C 2.139 178.831 176.600 0.154 0.000 1.007 343 E CA 1.578 58.017 56.400 0.066 0.000 0.816 343 E CB -0.116 29.599 29.700 0.025 0.000 0.762 343 E HN 0.308 nan 8.360 nan 0.000 0.451 344 L N 0.677 121.972 121.223 0.119 0.000 2.127 344 L HA -0.205 4.043 4.340 -0.153 0.000 0.211 344 L C 2.481 179.431 176.870 0.133 0.000 1.089 344 L CA 0.873 55.779 54.840 0.109 0.000 0.757 344 L CB -0.352 41.751 42.059 0.073 0.000 0.899 344 L HN 0.294 nan 8.230 nan 0.000 0.434 345 I N -1.241 119.436 120.570 0.177 0.000 2.493 345 I HA -0.287 3.791 4.170 -0.153 0.000 0.254 345 I C 2.363 178.605 176.117 0.208 0.000 1.160 345 I CA 1.096 62.514 61.300 0.197 0.000 1.445 345 I CB -0.179 38.008 38.000 0.311 0.000 1.086 345 I HN 0.189 nan 8.210 nan 0.000 0.433 346 F N 1.926 121.911 119.950 0.059 0.000 2.206 346 F HA -0.140 4.273 4.527 -0.189 0.000 0.298 346 F C 2.316 178.137 175.800 0.036 0.000 1.090 346 F CA 1.531 59.548 58.000 0.028 0.000 1.323 346 F CB -0.082 38.907 39.000 -0.019 0.000 1.028 346 F HN 0.019 nan 8.300 nan 0.000 0.492 347 E N -0.284 119.981 120.200 0.109 0.000 2.072 347 E HA -0.174 4.084 4.350 -0.153 0.000 0.191 347 E C 1.965 178.545 176.600 -0.032 0.000 0.985 347 E CA 1.143 57.548 56.400 0.009 0.000 0.801 347 E CB -0.266 29.477 29.700 0.072 0.000 0.750 347 E HN 0.353 nan 8.360 nan 0.000 0.452 348 E N 0.285 120.495 120.200 0.016 0.000 2.268 348 E HA -0.102 4.156 4.350 -0.153 0.000 0.195 348 E C 1.994 178.625 176.600 0.051 0.000 0.995 348 E CA 1.411 57.827 56.400 0.027 0.000 0.836 348 E CB -0.083 29.642 29.700 0.041 0.000 0.763 348 E HN 0.377 nan 8.360 nan 0.000 0.491 349 T N -2.628 111.943 114.554 0.029 0.000 3.086 349 T HA 0.388 4.646 4.350 -0.153 0.000 0.250 349 T C 1.829 176.552 174.700 0.038 0.000 1.074 349 T CA 0.456 62.616 62.100 0.100 0.000 0.988 349 T CB 0.429 69.329 68.868 0.053 0.000 0.988 349 T HN 0.062 nan 8.240 nan 0.000 0.530 350 A N 3.564 126.315 122.820 -0.115 0.000 1.902 350 A HA -0.139 4.089 4.320 -0.153 0.000 0.217 350 A C 2.450 179.965 177.584 -0.116 0.000 1.181 350 A CA 1.498 53.425 52.037 -0.184 0.000 0.623 350 A CB -0.715 18.156 19.000 -0.214 0.000 0.818 350 A HN 0.718 nan 8.150 nan 0.000 0.443 351 R N -1.694 118.711 120.500 -0.159 0.000 2.316 351 R HA -0.109 4.139 4.340 -0.153 0.000 0.232 351 R C 0.725 176.753 176.300 -0.453 0.000 1.137 351 R CA 1.778 57.684 56.100 -0.324 0.000 1.012 351 R CB -0.692 29.336 30.300 -0.454 0.000 0.859 351 R HN 0.492 nan 8.270 nan 0.000 0.474 352 F N 0.368 120.290 119.950 -0.047 0.000 2.678 352 F HA 0.258 4.687 4.527 -0.163 0.000 0.305 352 F C 0.774 176.559 175.800 -0.025 0.000 1.090 352 F CA -0.510 57.476 58.000 -0.024 0.000 1.272 352 F CB 0.343 39.338 39.000 -0.009 0.000 1.060 352 F HN -0.109 nan 8.300 nan 0.000 0.576 353 Q N 1.088 120.933 119.800 0.075 0.000 2.260 353 Q HA 0.310 4.559 4.340 -0.153 0.000 0.242 353 Q C -1.568 174.441 176.000 0.015 0.000 0.932 353 Q CA -1.462 54.362 55.803 0.036 0.000 0.891 353 Q CB 0.404 29.130 28.738 -0.020 0.000 1.222 353 Q HN 0.092 nan 8.270 nan 0.000 0.453 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.107 63.100 0.011 0.000 0.800 354 P CB 0.000 31.709 31.700 0.016 0.000 0.726