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 3bij_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKGIALALGL NAVDPKHYGG WAGKLNACEA DAEDXAAIAA ERGFAVTTLX DATA SEQUENCE TKAATRAKVI DAIGKAAKAL GKGDIFXLSY SGHGGQVPDT SNDEPDGVDE DATA SEQUENCE TWCLFDGELI DDELYALLGK FAAGVRVLVF SDSCHSGTVV KXAYYNXXXX DATA SEQUENCE XXXXXXXXXX IRYRAXPQSV AXRTYRANRE FYDTIQQKTK KVDLADVKAS DATA SEQUENCE ILLISGCQDN QLSQDGAFNG AFTGQLLRVW KNGLYKGSYR SFHKAIVRRX DATA SEQUENCE PPDQTPNFFT AGTPDPAFLK QRPFTV 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.034 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 2 P CB 0.000 31.691 31.700 -0.016 0.000 0.726 3 K N 0.751 121.142 120.400 -0.015 0.000 2.143 3 K HA 0.795 5.115 4.320 0.000 0.000 0.272 3 K C -0.084 176.503 176.600 -0.022 0.000 1.001 3 K CA -0.600 55.677 56.287 -0.017 0.000 0.915 3 K CB 1.842 34.356 32.500 0.024 0.000 1.047 3 K HN 0.374 nan 8.250 nan 0.000 0.458 4 G N 3.044 111.789 108.800 -0.090 0.000 2.513 4 G HA2 0.596 4.557 3.960 0.000 0.000 0.317 4 G HA3 0.596 4.557 3.960 0.000 0.000 0.317 4 G C -1.024 174.051 174.900 0.292 0.000 1.277 4 G CA -0.999 44.045 45.100 -0.092 0.000 0.955 4 G HN 0.611 nan 8.290 nan 0.000 0.484 5 I N 1.398 122.325 120.570 0.596 0.000 2.436 5 I HA 0.597 4.767 4.170 0.000 0.000 0.289 5 I C 0.187 176.617 176.117 0.523 0.000 1.010 5 I CA -0.833 60.812 61.300 0.576 0.000 1.098 5 I CB 2.198 40.504 38.000 0.509 0.000 1.266 5 I HN 0.587 nan 8.210 nan 0.000 0.434 6 A N 7.205 130.185 122.820 0.266 0.000 2.374 6 A HA 0.832 5.152 4.320 0.000 0.000 0.317 6 A C -1.229 176.354 177.584 -0.001 0.000 1.094 6 A CA -0.551 51.401 52.037 -0.141 0.000 0.765 6 A CB 1.739 20.466 19.000 -0.454 0.000 1.268 6 A HN 0.724 nan 8.150 nan 0.000 0.438 7 L N 2.249 123.426 121.223 -0.076 0.000 2.377 7 L HA 0.627 4.967 4.340 0.000 0.000 0.270 7 L C -0.075 176.803 176.870 0.014 0.000 0.991 7 L CA -0.495 54.385 54.840 0.066 0.000 0.851 7 L CB 1.247 43.447 42.059 0.235 0.000 1.218 7 L HN 0.870 nan 8.230 nan 0.000 0.420 8 A N 6.558 129.377 122.820 -0.001 0.000 2.260 8 A HA 0.704 5.024 4.320 0.000 0.000 0.308 8 A C -0.837 176.748 177.584 0.002 0.000 1.254 8 A CA -0.388 51.634 52.037 -0.026 0.000 0.874 8 A CB 0.502 19.459 19.000 -0.070 0.000 1.153 8 A HN 0.699 nan 8.150 nan 0.000 0.527 9 L N 2.579 123.805 121.223 0.005 0.000 2.322 9 L HA 0.765 5.105 4.340 0.000 0.000 0.281 9 L C 0.461 177.246 176.870 -0.141 0.000 1.014 9 L CA -0.513 54.330 54.840 0.005 0.000 0.815 9 L CB 2.325 44.473 42.059 0.148 0.000 1.247 9 L HN 0.791 nan 8.230 nan 0.000 0.421 10 G N 3.501 112.218 108.800 -0.139 0.000 2.733 10 G HA2 0.665 4.625 3.960 0.000 0.000 0.289 10 G HA3 0.665 4.625 3.960 0.000 0.000 0.289 10 G C -1.514 173.290 174.900 -0.160 0.000 1.473 10 G CA -0.303 44.669 45.100 -0.213 0.000 1.123 10 G HN 0.306 nan 8.290 nan 0.000 0.544 11 L N 2.234 123.329 121.223 -0.213 0.000 2.427 11 L HA 0.328 4.668 4.340 0.000 0.000 0.264 11 L C 0.008 176.796 176.870 -0.137 0.000 0.989 11 L CA -0.867 53.912 54.840 -0.102 0.000 0.865 11 L CB 1.790 43.841 42.059 -0.013 0.000 1.209 11 L HN 0.593 nan 8.230 nan 0.000 0.430 12 N N 1.418 120.054 118.700 -0.107 0.000 2.320 12 N HA 0.631 5.371 4.740 0.000 0.000 0.237 12 N C -0.263 175.184 175.510 -0.105 0.000 1.129 12 N CA -0.118 52.853 53.050 -0.132 0.000 0.854 12 N CB 1.075 39.483 38.487 -0.132 0.000 1.083 12 N HN 0.514 nan 8.380 nan 0.000 0.504 13 A N -0.937 121.841 122.820 -0.070 0.000 2.569 13 A HA 0.622 4.942 4.320 0.000 0.000 0.292 13 A C -1.237 176.323 177.584 -0.040 0.000 1.032 13 A CA -0.425 51.557 52.037 -0.091 0.000 0.669 13 A CB 0.442 19.437 19.000 -0.008 0.000 1.290 13 A HN 0.492 nan 8.150 nan 0.000 0.422 14 V N -1.695 118.053 119.914 -0.276 0.000 3.167 14 V HA 0.839 4.959 4.120 0.000 0.000 0.310 14 V C -0.691 174.932 176.094 -0.786 0.000 1.207 14 V CA -0.727 61.274 62.300 -0.499 0.000 1.059 14 V CB 1.854 33.381 31.823 -0.494 0.000 1.079 14 V HN 0.941 nan 8.190 nan 0.000 0.446 15 D N 2.819 122.538 120.400 -1.136 0.000 2.344 15 D HA 0.355 4.995 4.640 0.000 0.000 0.253 15 D C -1.222 175.031 176.300 -0.078 0.000 1.255 15 D CA -1.966 51.616 54.000 -0.697 0.000 0.894 15 D CB 1.598 42.024 40.800 -0.623 0.000 1.067 15 D HN 0.478 nan 8.370 nan 0.000 0.492 16 P HA -0.147 nan 4.420 nan 0.000 0.222 16 P C 0.695 178.052 177.300 0.094 0.000 1.147 16 P CA 0.812 63.956 63.100 0.072 0.000 0.790 16 P CB 0.339 32.050 31.700 0.020 0.000 0.780 17 K N -1.347 119.083 120.400 0.050 0.000 2.442 17 K HA -0.138 4.182 4.320 0.000 0.000 0.198 17 K C 2.192 178.816 176.600 0.040 0.000 1.042 17 K CA 0.800 57.111 56.287 0.039 0.000 0.958 17 K CB -0.415 32.105 32.500 0.033 0.000 0.766 17 K HN 0.360 nan 8.250 nan 0.000 0.474 18 H N -1.363 117.676 119.070 -0.052 0.000 2.800 18 H HA 0.076 4.632 4.556 0.000 0.000 0.257 18 H C 0.058 175.291 175.328 -0.158 0.000 0.967 18 H CA 0.312 56.261 56.048 -0.165 0.000 1.192 18 H CB 0.559 30.142 29.762 -0.300 0.000 1.441 18 H HN 0.099 nan 8.280 nan 0.000 0.461 19 Y N 1.456 121.842 120.300 0.144 0.000 2.873 19 Y HA 0.263 4.813 4.550 0.000 0.000 0.375 19 Y C 1.413 177.386 175.900 0.122 0.000 1.070 19 Y CA 0.417 58.628 58.100 0.186 0.000 1.644 19 Y CB 0.016 38.697 38.460 0.368 0.000 1.495 19 Y HN 0.411 nan 8.280 nan 0.000 0.494 20 G N 0.399 109.262 108.800 0.104 0.000 2.379 20 G HA2 -0.145 3.816 3.960 0.000 0.000 0.297 20 G HA3 -0.145 3.816 3.960 0.000 0.000 0.297 20 G C 1.209 176.182 174.900 0.123 0.000 1.004 20 G CA 0.613 45.759 45.100 0.076 0.000 0.921 20 G HN 1.196 nan 8.290 nan 0.000 0.511 21 G N -2.626 106.261 108.800 0.145 0.000 2.176 21 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 21 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 21 G C 0.401 175.422 174.900 0.202 0.000 0.979 21 G CA 0.665 45.846 45.100 0.134 0.000 0.641 21 G HN 1.720 nan 8.290 nan 0.000 0.530 22 W N 1.276 122.598 121.300 0.037 0.000 2.316 22 W HA 0.691 5.351 4.660 0.000 0.000 0.311 22 W C 0.806 177.298 176.519 -0.046 0.000 1.217 22 W CA -0.191 57.147 57.345 -0.011 0.000 1.199 22 W CB 1.241 30.686 29.460 -0.024 0.000 1.202 22 W HN 0.408 nan 8.180 nan 0.000 0.528 23 A N 4.618 127.145 122.820 -0.488 0.000 2.195 23 A HA 0.340 4.660 4.320 0.000 0.000 0.210 23 A C 1.588 178.588 177.584 -0.974 0.000 1.165 23 A CA 0.478 52.186 52.037 -0.548 0.000 0.806 23 A CB -0.834 17.986 19.000 -0.301 0.000 0.847 23 A HN 1.610 nan 8.150 nan 0.000 0.482 24 G N 0.778 108.369 108.800 -2.014 0.000 2.356 24 G HA2 -0.281 3.680 3.960 0.000 0.000 0.296 24 G HA3 -0.281 3.680 3.960 0.000 0.000 0.296 24 G C 0.046 174.579 174.900 -0.612 0.000 1.022 24 G CA 0.487 44.360 45.100 -2.046 0.000 0.961 24 G HN 0.458 nan 8.290 nan 0.000 0.510 25 K N -0.638 119.504 120.400 -0.430 0.000 2.448 25 K HA 0.468 4.788 4.320 0.000 0.000 0.278 25 K C 0.707 177.248 176.600 -0.099 0.000 1.009 25 K CA 0.409 56.576 56.287 -0.200 0.000 0.995 25 K CB 0.814 33.220 32.500 -0.157 0.000 0.917 25 K HN 0.422 nan 8.250 nan 0.000 0.481 26 L N 1.752 122.899 121.223 -0.126 0.000 2.568 26 L HA 0.263 4.603 4.340 0.000 0.000 0.257 26 L C -0.552 176.228 176.870 -0.151 0.000 1.024 26 L CA -0.968 53.782 54.840 -0.149 0.000 0.854 26 L CB 2.077 43.998 42.059 -0.229 0.000 1.460 26 L HN 0.650 nan 8.230 nan 0.000 0.409 27 N N 0.030 118.630 118.700 -0.167 0.000 2.664 27 N HA 0.589 5.329 4.740 0.000 0.000 0.287 27 N C -0.492 174.902 175.510 -0.193 0.000 1.869 27 N CA -0.046 52.903 53.050 -0.170 0.000 0.832 27 N CB 1.657 40.038 38.487 -0.176 0.000 1.293 27 N HN 0.639 nan 8.380 nan 0.000 0.498 28 A N -1.382 121.337 122.820 -0.170 0.000 2.487 28 A HA 0.165 4.485 4.320 0.000 0.000 0.192 28 A C 1.215 178.713 177.584 -0.143 0.000 1.709 28 A CA -0.074 51.874 52.037 -0.148 0.000 1.105 28 A CB -0.667 18.241 19.000 -0.153 0.000 1.081 28 A HN 0.390 nan 8.150 nan 0.000 0.445 29 C N 0.230 119.426 119.300 -0.172 0.000 2.475 29 C HA 0.008 4.469 4.460 0.000 0.000 0.279 29 C C 2.364 177.252 174.990 -0.170 0.000 1.322 29 C CA 1.483 60.378 59.018 -0.205 0.000 1.734 29 C CB -0.845 26.737 27.740 -0.264 0.000 2.005 29 C HN 0.714 nan 8.230 nan 0.000 0.495 30 E N 1.082 121.201 120.200 -0.134 0.000 2.150 30 E HA -0.108 4.242 4.350 0.000 0.000 0.193 30 E C 2.339 178.885 176.600 -0.091 0.000 0.985 30 E CA 1.142 57.478 56.400 -0.105 0.000 0.814 30 E CB -0.168 29.482 29.700 -0.083 0.000 0.752 30 E HN 0.657 nan 8.360 nan 0.000 0.466 31 A N 1.682 124.453 122.820 -0.082 0.000 1.877 31 A HA -0.223 4.098 4.320 0.000 0.000 0.216 31 A C 1.702 179.237 177.584 -0.083 0.000 1.186 31 A CA 1.704 53.705 52.037 -0.059 0.000 0.620 31 A CB -0.378 18.607 19.000 -0.025 0.000 0.822 31 A HN 0.093 nan 8.150 nan 0.000 0.443 32 D N 0.185 120.521 120.400 -0.108 0.000 2.104 32 D HA -0.109 4.531 4.640 0.000 0.000 0.194 32 D C 2.249 178.462 176.300 -0.144 0.000 0.994 32 D CA 1.692 55.612 54.000 -0.133 0.000 0.830 32 D CB -0.484 40.226 40.800 -0.150 0.000 0.959 32 D HN 0.420 nan 8.370 nan 0.000 0.452 33 A N 0.998 123.736 122.820 -0.137 0.000 1.877 33 A HA -0.219 4.102 4.320 0.000 0.000 0.216 33 A C 2.090 179.607 177.584 -0.113 0.000 1.186 33 A CA 1.652 53.614 52.037 -0.125 0.000 0.620 33 A CB -0.583 18.351 19.000 -0.111 0.000 0.822 33 A HN 0.232 nan 8.150 nan 0.000 0.443 34 E N 0.304 120.447 120.200 -0.095 0.000 2.058 34 E HA -0.135 4.215 4.350 0.000 0.000 0.194 34 E C 0.193 176.734 176.600 -0.098 0.000 0.997 34 E CA 0.836 57.188 56.400 -0.080 0.000 0.801 34 E CB -0.244 29.420 29.700 -0.060 0.000 0.746 34 E HN 0.565 nan 8.360 nan 0.000 0.450 38 A N 0.696 123.442 122.820 -0.124 0.000 1.902 38 A HA 0.052 4.372 4.320 0.000 0.000 0.217 38 A C 1.948 179.470 177.584 -0.103 0.000 1.181 38 A CA 1.732 53.719 52.037 -0.084 0.000 0.623 38 A CB -0.692 18.268 19.000 -0.066 0.000 0.818 38 A HN 0.578 nan 8.150 nan 0.000 0.443 39 I N -0.306 120.134 120.570 -0.217 0.000 2.179 39 I HA -0.283 3.887 4.170 0.000 0.000 0.242 39 I C 3.003 178.952 176.117 -0.281 0.000 1.088 39 I CA 1.068 62.175 61.300 -0.320 0.000 1.357 39 I CB -0.393 37.115 38.000 -0.820 0.000 1.051 39 I HN 0.372 nan 8.210 nan 0.000 0.409 40 A N 0.792 123.426 122.820 -0.309 0.000 1.908 40 A HA -0.202 4.118 4.320 0.000 0.000 0.218 40 A C 2.537 180.221 177.584 0.167 0.000 1.181 40 A CA 1.989 53.965 52.037 -0.101 0.000 0.627 40 A CB -0.828 17.985 19.000 -0.312 0.000 0.818 40 A HN 0.452 nan 8.150 nan 0.000 0.445 41 A N -0.652 122.205 122.820 0.061 0.000 1.902 41 A HA -0.173 4.147 4.320 0.000 0.000 0.217 41 A C 2.047 179.687 177.584 0.093 0.000 1.181 41 A CA 1.766 53.858 52.037 0.092 0.000 0.623 41 A CB -0.453 18.572 19.000 0.041 0.000 0.818 41 A HN 0.502 nan 8.150 nan 0.000 0.443 42 E N -0.143 120.099 120.200 0.070 0.000 2.338 42 E HA -0.134 4.217 4.350 0.000 0.000 0.197 42 E C 1.370 178.042 176.600 0.119 0.000 1.007 42 E CA 0.478 56.928 56.400 0.083 0.000 0.849 42 E CB -0.112 29.639 29.700 0.086 0.000 0.774 42 E HN 0.389 nan 8.360 nan 0.000 0.506 43 R N -0.816 119.779 120.500 0.159 0.000 2.317 43 R HA 0.099 4.439 4.340 0.000 0.000 0.208 43 R C 0.988 177.342 176.300 0.089 0.000 0.914 43 R CA 0.684 56.897 56.100 0.189 0.000 1.060 43 R CB 0.446 30.938 30.300 0.321 0.000 1.015 43 R HN 0.246 nan 8.270 nan 0.000 0.498 44 G N 1.044 109.891 108.800 0.078 0.000 2.141 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.195 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.195 44 G C -0.307 174.550 174.900 -0.073 0.000 1.012 44 G CA -0.508 44.587 45.100 -0.008 0.000 0.696 44 G HN 0.168 nan 8.290 nan 0.000 0.508 45 F N 0.968 120.949 119.950 0.053 0.000 2.399 45 F HA 0.667 5.194 4.527 0.000 0.000 0.334 45 F C 0.846 176.679 175.800 0.055 0.000 1.097 45 F CA -0.135 57.902 58.000 0.061 0.000 1.076 45 F CB 1.899 40.928 39.000 0.048 0.000 1.162 45 F HN 0.293 nan 8.300 nan 0.000 0.495 46 A N 4.158 127.155 122.820 0.295 0.000 2.666 46 A HA 0.477 4.797 4.320 0.000 0.000 0.312 46 A C -0.495 177.215 177.584 0.210 0.000 1.471 46 A CA -0.411 51.744 52.037 0.196 0.000 1.134 46 A CB -0.279 18.820 19.000 0.164 0.000 1.129 46 A HN 0.595 nan 8.150 nan 0.000 0.539 47 V N 3.256 123.264 119.914 0.156 0.000 2.686 47 V HA 0.650 4.770 4.120 0.000 0.000 0.295 47 V C 0.059 176.201 176.094 0.080 0.000 1.057 47 V CA 0.285 62.645 62.300 0.100 0.000 1.012 47 V CB 1.696 33.546 31.823 0.045 0.000 1.006 47 V HN 0.779 nan 8.190 nan 0.000 0.477 48 T N 4.715 119.314 114.554 0.075 0.000 2.881 48 T HA 0.426 4.776 4.350 0.000 0.000 0.291 48 T C -0.502 174.228 174.700 0.050 0.000 0.990 48 T CA -0.310 61.832 62.100 0.072 0.000 0.976 48 T CB 1.266 70.197 68.868 0.105 0.000 0.970 48 T HN 0.802 nan 8.240 nan 0.000 0.438 49 T N 4.525 119.096 114.554 0.028 0.000 2.794 49 T HA 0.705 5.055 4.350 0.000 0.000 0.280 49 T C -0.117 174.591 174.700 0.013 0.000 0.987 49 T CA -0.623 61.483 62.100 0.010 0.000 0.993 49 T CB 0.769 69.629 68.868 -0.013 0.000 0.939 49 T HN 0.319 nan 8.240 nan 0.000 0.449 53 K N 1.794 121.884 120.400 -0.517 0.000 2.173 53 K HA -0.001 4.319 4.320 0.000 0.000 0.207 53 K C 2.386 178.668 176.600 -0.532 0.000 1.046 53 K CA 1.743 57.382 56.287 -1.081 0.000 0.929 53 K CB -0.492 31.568 32.500 -0.733 0.000 0.720 53 K HN 0.567 nan 8.250 nan 0.000 0.453 54 A N 0.917 123.586 122.820 -0.251 0.000 2.067 54 A HA 0.113 4.434 4.320 0.000 0.000 0.217 54 A C 1.405 178.973 177.584 -0.026 0.000 1.156 54 A CA 0.811 52.780 52.037 -0.114 0.000 0.683 54 A CB 0.049 19.007 19.000 -0.070 0.000 0.808 54 A HN 0.234 nan 8.150 nan 0.000 0.455 55 A N 1.497 124.324 122.820 0.012 0.000 3.056 55 A HA 0.491 4.811 4.320 0.000 0.000 0.274 55 A C 0.776 178.470 177.584 0.183 0.000 1.661 55 A CA 0.328 52.434 52.037 0.114 0.000 1.363 55 A CB -1.307 17.778 19.000 0.142 0.000 1.139 55 A HN 0.525 nan 8.150 nan 0.000 0.598 56 T N -2.199 112.444 114.554 0.148 0.000 2.912 56 T HA 0.427 4.777 4.350 0.000 0.000 0.280 56 T C 1.217 176.021 174.700 0.173 0.000 0.989 56 T CA -0.634 61.573 62.100 0.178 0.000 0.995 56 T CB 1.031 69.975 68.868 0.126 0.000 1.077 56 T HN 0.491 nan 8.240 nan 0.000 0.531 57 R N 0.263 120.863 120.500 0.167 0.000 2.080 57 R HA -0.069 4.272 4.340 0.000 0.000 0.236 57 R C 2.816 179.194 176.300 0.130 0.000 1.137 57 R CA 1.591 57.789 56.100 0.163 0.000 0.943 57 R CB -1.113 29.286 30.300 0.166 0.000 0.846 57 R HN 0.830 nan 8.270 nan 0.000 0.431 58 A N 1.649 124.532 122.820 0.106 0.000 1.859 58 A HA -0.255 4.065 4.320 0.000 0.000 0.217 58 A C 2.006 179.639 177.584 0.081 0.000 1.198 58 A CA 1.817 53.903 52.037 0.082 0.000 0.629 58 A CB -0.467 18.572 19.000 0.065 0.000 0.830 58 A HN 0.255 nan 8.150 nan 0.000 0.446 59 K N -0.684 119.767 120.400 0.085 0.000 2.057 59 K HA -0.082 4.238 4.320 0.000 0.000 0.207 59 K C 1.944 178.612 176.600 0.112 0.000 1.049 59 K CA 1.462 57.800 56.287 0.084 0.000 0.931 59 K CB -0.429 32.115 32.500 0.074 0.000 0.714 59 K HN 0.327 nan 8.250 nan 0.000 0.440 60 V N 1.805 121.805 119.914 0.143 0.000 2.307 60 V HA -0.237 3.883 4.120 0.000 0.000 0.245 60 V C 2.206 178.399 176.094 0.165 0.000 1.045 60 V CA 1.607 64.018 62.300 0.185 0.000 1.024 60 V CB -0.360 31.605 31.823 0.237 0.000 0.651 60 V HN 0.264 nan 8.190 nan 0.000 0.449 61 I N 0.177 120.825 120.570 0.130 0.000 2.226 61 I HA -0.258 3.912 4.170 0.000 0.000 0.245 61 I C 2.486 178.642 176.117 0.065 0.000 1.100 61 I CA 2.072 63.428 61.300 0.093 0.000 1.374 61 I CB -0.482 37.560 38.000 0.071 0.000 1.057 61 I HN 0.440 nan 8.210 nan 0.000 0.413 62 D N 1.182 121.620 120.400 0.062 0.000 2.117 62 D HA -0.180 4.460 4.640 0.000 0.000 0.197 62 D C 2.194 178.520 176.300 0.043 0.000 0.987 62 D CA 1.554 55.577 54.000 0.040 0.000 0.829 62 D CB 0.267 41.092 40.800 0.041 0.000 0.961 62 D HN 0.330 nan 8.370 nan 0.000 0.460 63 A N 1.112 123.982 122.820 0.083 0.000 1.858 63 A HA -0.140 4.180 4.320 0.000 0.000 0.216 63 A C 2.504 180.143 177.584 0.093 0.000 1.190 63 A CA 1.211 53.313 52.037 0.109 0.000 0.617 63 A CB -0.830 18.268 19.000 0.165 0.000 0.827 63 A HN 0.344 nan 8.150 nan 0.000 0.443 64 I N -0.237 120.403 120.570 0.117 0.000 2.286 64 I HA -0.206 3.965 4.170 0.000 0.000 0.248 64 I C 2.674 178.697 176.117 -0.156 0.000 1.115 64 I CA 1.053 62.377 61.300 0.040 0.000 1.392 64 I CB -0.661 37.443 38.000 0.173 0.000 1.065 64 I HN 0.409 nan 8.210 nan 0.000 0.418 65 G N 1.080 109.821 108.800 -0.099 0.000 2.421 65 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 65 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 65 G C 1.739 176.523 174.900 -0.193 0.000 1.171 65 G CA 0.525 45.527 45.100 -0.162 0.000 0.775 65 G HN 0.163 nan 8.290 nan 0.000 0.543 66 K N 1.107 121.441 120.400 -0.110 0.000 1.991 66 K HA -0.061 4.260 4.320 0.000 0.000 0.212 66 K C 2.944 179.462 176.600 -0.136 0.000 1.049 66 K CA 1.352 57.588 56.287 -0.085 0.000 0.932 66 K CB -1.163 31.328 32.500 -0.015 0.000 0.717 66 K HN 0.249 nan 8.250 nan 0.000 0.441 67 A N 1.667 124.395 122.820 -0.154 0.000 1.884 67 A HA -0.216 4.105 4.320 0.000 0.000 0.219 67 A C 2.474 179.835 177.584 -0.372 0.000 1.197 67 A CA 2.886 54.816 52.037 -0.179 0.000 0.637 67 A CB -0.942 17.872 19.000 -0.311 0.000 0.827 67 A HN 0.375 nan 8.150 nan 0.000 0.450 68 A N -0.724 121.593 122.820 -0.839 0.000 1.986 68 A HA -0.220 4.100 4.320 0.000 0.000 0.220 68 A C 2.119 179.396 177.584 -0.511 0.000 1.171 68 A CA 2.056 53.360 52.037 -1.221 0.000 0.640 68 A CB -0.404 17.825 19.000 -1.285 0.000 0.811 68 A HN 0.617 nan 8.150 nan 0.000 0.451 69 K N -0.865 119.345 120.400 -0.317 0.000 2.137 69 K HA 0.196 4.516 4.320 0.000 0.000 0.202 69 K C 2.359 178.898 176.600 -0.102 0.000 1.052 69 K CA 0.701 56.883 56.287 -0.174 0.000 0.961 69 K CB -0.185 32.236 32.500 -0.131 0.000 0.741 69 K HN 0.415 nan 8.250 nan 0.000 0.452 70 A N 2.066 124.837 122.820 -0.082 0.000 1.825 70 A HA -0.050 4.271 4.320 0.000 0.000 0.214 70 A C 0.995 178.582 177.584 0.006 0.000 1.206 70 A CA 0.882 52.907 52.037 -0.020 0.000 0.609 70 A CB -0.923 18.084 19.000 0.012 0.000 0.851 70 A HN 0.219 nan 8.150 nan 0.000 0.445 71 L N -2.530 118.716 121.223 0.038 0.000 2.464 71 L HA 0.693 5.033 4.340 0.000 0.000 0.264 71 L C 0.498 177.402 176.870 0.057 0.000 1.199 71 L CA 0.351 55.236 54.840 0.075 0.000 0.818 71 L CB -0.115 42.036 42.059 0.152 0.000 1.102 71 L HN 0.300 nan 8.230 nan 0.000 0.473 72 G N -0.046 108.786 108.800 0.053 0.000 3.135 72 G HA2 0.460 4.420 3.960 0.000 0.000 0.278 72 G HA3 0.460 4.420 3.960 0.000 0.000 0.278 72 G C -1.325 173.597 174.900 0.036 0.000 1.302 72 G CA -1.042 44.081 45.100 0.039 0.000 0.880 72 G HN 0.906 nan 8.290 nan 0.000 0.574 73 K N -0.405 120.007 120.400 0.021 0.000 2.477 73 K HA 0.312 4.632 4.320 0.000 0.000 0.275 73 K C 1.027 177.631 176.600 0.006 0.000 1.054 73 K CA 0.898 57.192 56.287 0.011 0.000 1.135 73 K CB 0.085 32.589 32.500 0.007 0.000 0.854 73 K HN 1.824 nan 8.250 nan 0.000 0.484 74 G N 2.381 111.177 108.800 -0.006 0.000 2.279 74 G HA2 -0.218 3.743 3.960 0.000 0.000 0.223 74 G HA3 -0.218 3.743 3.960 0.000 0.000 0.223 74 G C -0.214 174.680 174.900 -0.011 0.000 1.015 74 G CA 0.197 45.291 45.100 -0.009 0.000 0.621 74 G HN 0.742 nan 8.290 nan 0.000 0.506 75 D N 0.074 120.478 120.400 0.007 0.000 2.414 75 D HA 0.628 5.268 4.640 0.000 0.000 0.251 75 D C 0.392 176.705 176.300 0.021 0.000 1.252 75 D CA 0.325 54.340 54.000 0.026 0.000 0.999 75 D CB 1.592 42.432 40.800 0.068 0.000 1.093 75 D HN 0.503 nan 8.370 nan 0.000 0.515 76 I N -0.035 120.585 120.570 0.084 0.000 2.644 76 I HA 0.315 4.485 4.170 0.000 0.000 0.291 76 I C -1.664 174.672 176.117 0.365 0.000 1.180 76 I CA -0.694 60.683 61.300 0.128 0.000 1.040 76 I CB 1.429 39.495 38.000 0.111 0.000 1.255 76 I HN 0.138 nan 8.210 nan 0.000 0.422 80 S N 3.588 119.358 115.700 0.116 0.000 2.503 80 S HA 0.862 5.332 4.470 0.000 0.000 0.301 80 S C -1.073 173.613 174.600 0.143 0.000 1.087 80 S CA -0.605 57.714 58.200 0.199 0.000 1.042 80 S CB 1.920 65.173 63.200 0.089 0.000 1.043 80 S HN 0.889 nan 8.310 nan 0.000 0.489 81 Y N 0.886 121.150 120.300 -0.060 0.000 2.433 81 Y HA 0.617 5.167 4.550 0.000 0.000 0.337 81 Y C -1.307 174.436 175.900 -0.262 0.000 1.026 81 Y CA -0.350 57.564 58.100 -0.311 0.000 1.037 81 Y CB 2.006 39.924 38.460 -0.904 0.000 1.245 81 Y HN 0.789 nan 8.280 nan 0.000 0.443 82 S N 4.099 119.233 115.700 -0.943 0.000 2.756 82 S HA 0.865 5.335 4.470 0.000 0.000 0.303 82 S C -0.353 173.598 174.600 -1.082 0.000 1.135 82 S CA -0.104 57.630 58.200 -0.777 0.000 1.066 82 S CB 1.202 64.171 63.200 -0.385 0.000 1.008 82 S HN 1.181 nan 8.310 nan 0.000 0.482 83 G N 1.784 109.953 108.800 -1.052 0.000 2.427 83 G HA2 0.437 4.397 3.960 0.000 0.000 0.306 83 G HA3 0.437 4.397 3.960 0.000 0.000 0.306 83 G C -1.807 172.919 174.900 -0.290 0.000 1.280 83 G CA -0.787 43.913 45.100 -0.667 0.000 0.837 83 G HN 0.614 nan 8.290 nan 0.000 0.482 84 H N -1.025 118.064 119.070 0.030 0.000 2.551 84 H HA 0.515 5.071 4.556 0.000 0.000 0.358 84 H C 0.814 176.274 175.328 0.219 0.000 1.151 84 H CA 0.991 57.119 56.048 0.133 0.000 1.374 84 H CB 1.567 31.463 29.762 0.223 0.000 1.473 84 H HN 0.676 nan 8.280 nan 0.000 0.574 85 G N 0.431 109.388 108.800 0.263 0.000 2.343 85 G HA2 0.505 4.465 3.960 0.000 0.000 0.319 85 G HA3 0.505 4.465 3.960 0.000 0.000 0.319 85 G C -0.162 174.929 174.900 0.319 0.000 1.126 85 G CA -0.237 44.935 45.100 0.120 0.000 0.889 85 G HN 0.732 nan 8.290 nan 0.000 0.457 86 G N 0.210 109.281 108.800 0.451 0.000 2.667 86 G HA2 0.680 4.641 3.960 0.000 0.000 0.310 86 G HA3 0.680 4.641 3.960 0.000 0.000 0.310 86 G C -0.848 174.199 174.900 0.246 0.000 1.259 86 G CA -0.626 44.669 45.100 0.325 0.000 1.019 86 G HN 0.597 nan 8.290 nan 0.000 0.496 87 Q N -1.132 118.724 119.800 0.093 0.000 2.284 87 Q HA 0.496 4.836 4.340 0.000 0.000 0.269 87 Q C -1.685 174.261 176.000 -0.091 0.000 1.026 87 Q CA -0.727 55.066 55.803 -0.016 0.000 0.831 87 Q CB 3.171 31.893 28.738 -0.027 0.000 1.322 87 Q HN 0.453 nan 8.270 nan 0.000 0.419 88 V N 3.157 122.984 119.914 -0.145 0.000 2.604 88 V HA 0.586 4.706 4.120 0.000 0.000 0.305 88 V C -2.391 173.544 176.094 -0.265 0.000 1.043 88 V CA -2.471 59.690 62.300 -0.231 0.000 0.888 88 V CB 2.069 33.740 31.823 -0.252 0.000 0.995 88 V HN 0.605 nan 8.190 nan 0.000 0.429 89 P HA 0.049 nan 4.420 nan 0.000 0.264 89 P C -1.071 176.051 177.300 -0.298 0.000 1.183 89 P CA 0.219 63.070 63.100 -0.414 0.000 0.763 89 P CB 0.585 31.887 31.700 -0.662 0.000 0.807 90 D N 2.583 122.870 120.400 -0.188 0.000 2.428 90 D HA 0.071 4.711 4.640 0.000 0.000 0.221 90 D C 1.141 177.382 176.300 -0.098 0.000 1.123 90 D CA -0.291 53.639 54.000 -0.117 0.000 0.869 90 D CB 0.255 41.002 40.800 -0.088 0.000 1.032 90 D HN 0.233 nan 8.370 nan 0.000 0.506 91 T N -0.143 114.366 114.554 -0.075 0.000 3.227 91 T HA -0.097 4.253 4.350 0.000 0.000 0.257 91 T C 1.636 176.321 174.700 -0.025 0.000 1.162 91 T CA 0.511 62.586 62.100 -0.041 0.000 1.051 91 T CB -0.066 68.804 68.868 0.004 0.000 0.953 91 T HN 0.175 nan 8.240 nan 0.000 0.535 92 S N 1.810 117.492 115.700 -0.031 0.000 2.474 92 S HA 0.007 4.478 4.470 0.000 0.000 0.235 92 S C 0.620 175.206 174.600 -0.023 0.000 0.997 92 S CA 0.628 58.815 58.200 -0.022 0.000 0.949 92 S CB -0.550 62.635 63.200 -0.024 0.000 0.766 92 S HN 0.956 nan 8.310 nan 0.000 0.517 93 N N -0.747 117.935 118.700 -0.030 0.000 3.277 93 N HA 0.317 5.057 4.740 0.000 0.000 0.278 93 N C -1.077 174.415 175.510 -0.032 0.000 1.544 93 N CA -0.195 52.839 53.050 -0.027 0.000 0.869 93 N CB 0.170 38.641 38.487 -0.027 0.000 1.584 93 N HN 0.012 nan 8.380 nan 0.000 0.564 94 D N -2.002 118.382 120.400 -0.027 0.000 2.368 94 D HA 0.095 4.736 4.640 0.000 0.000 0.218 94 D C -0.777 175.502 176.300 -0.033 0.000 1.112 94 D CA -0.149 53.834 54.000 -0.028 0.000 0.834 94 D CB -0.230 40.558 40.800 -0.020 0.000 0.953 94 D HN 0.583 nan 8.370 nan 0.000 0.505 95 E N 2.032 122.210 120.200 -0.037 0.000 2.415 95 E HA 0.026 4.376 4.350 0.000 0.000 0.260 95 E C -1.203 175.369 176.600 -0.047 0.000 1.016 95 E CA -1.047 55.331 56.400 -0.038 0.000 0.924 95 E CB 0.989 30.666 29.700 -0.037 0.000 0.961 95 E HN 0.189 nan 8.360 nan 0.000 0.459 96 P HA -0.165 nan 4.420 nan 0.000 0.218 96 P C 0.126 177.393 177.300 -0.054 0.000 1.149 96 P CA 1.204 64.276 63.100 -0.047 0.000 0.817 96 P CB 0.389 32.067 31.700 -0.037 0.000 0.785 97 D N -0.564 119.808 120.400 -0.047 0.000 2.368 97 D HA 0.143 4.783 4.640 0.000 0.000 0.218 97 D C 0.990 177.256 176.300 -0.056 0.000 1.112 97 D CA 0.122 54.093 54.000 -0.048 0.000 0.834 97 D CB -0.268 40.512 40.800 -0.033 0.000 0.953 97 D HN 0.080 nan 8.370 nan 0.000 0.505 98 G N 1.207 109.970 108.800 -0.063 0.000 2.444 98 G HA2 0.437 4.397 3.960 0.000 0.000 0.303 98 G HA3 0.437 4.397 3.960 0.000 0.000 0.303 98 G C 0.344 175.190 174.900 -0.091 0.000 1.032 98 G CA -0.120 44.939 45.100 -0.067 0.000 1.137 98 G HN 0.046 nan 8.290 nan 0.000 0.430 99 V N -0.642 119.216 119.914 -0.094 0.000 3.165 99 V HA 0.690 4.810 4.120 0.000 0.000 0.309 99 V C -1.247 174.777 176.094 -0.115 0.000 1.267 99 V CA -1.433 60.796 62.300 -0.118 0.000 1.067 99 V CB 2.357 34.108 31.823 -0.121 0.000 1.082 99 V HN 0.351 nan 8.190 nan 0.000 0.451 100 D N 0.841 121.165 120.400 -0.127 0.000 2.375 100 D HA 0.434 5.074 4.640 0.000 0.000 0.247 100 D C -0.528 175.673 176.300 -0.165 0.000 1.061 100 D CA -0.216 53.703 54.000 -0.133 0.000 0.834 100 D CB 2.264 42.999 40.800 -0.108 0.000 1.247 100 D HN 0.727 nan 8.370 nan 0.000 0.489 101 E N 0.578 120.628 120.200 -0.250 0.000 2.383 101 E HA 0.342 4.692 4.350 0.000 0.000 0.264 101 E C 0.309 176.787 176.600 -0.204 0.000 1.050 101 E CA -0.019 56.143 56.400 -0.397 0.000 0.896 101 E CB 1.023 30.239 29.700 -0.806 0.000 0.982 101 E HN 0.480 nan 8.360 nan 0.000 0.424 102 T N -1.456 113.120 114.554 0.037 0.000 2.787 102 T HA 0.427 4.777 4.350 0.000 0.000 0.297 102 T C -1.536 173.412 174.700 0.413 0.000 1.221 102 T CA -0.971 61.204 62.100 0.126 0.000 1.006 102 T CB 0.685 69.644 68.868 0.153 0.000 1.328 102 T HN 0.343 nan 8.240 nan 0.000 0.509 103 W N 0.543 121.905 121.300 0.103 0.000 2.478 103 W HA 0.555 5.215 4.660 0.000 0.000 0.318 103 W C -0.399 176.258 176.519 0.230 0.000 1.062 103 W CA -2.097 55.278 57.345 0.050 0.000 1.210 103 W CB 1.119 30.393 29.460 -0.310 0.000 1.325 103 W HN 0.830 nan 8.180 nan 0.000 0.496 104 C N 6.230 125.854 119.300 0.540 0.000 2.218 104 C HA 0.360 4.820 4.460 0.000 0.000 0.353 104 C C 0.923 176.195 174.990 0.469 0.000 1.070 104 C CA -0.643 58.686 59.018 0.518 0.000 1.497 104 C CB -1.957 26.020 27.740 0.396 0.000 1.951 104 C HN 0.311 nan 8.230 nan 0.000 0.493 105 L N 1.755 123.270 121.223 0.487 0.000 2.456 105 L HA 0.299 4.640 4.340 0.000 0.000 0.257 105 L C 1.448 178.565 176.870 0.412 0.000 1.162 105 L CA -0.576 54.513 54.840 0.415 0.000 0.808 105 L CB 0.330 42.608 42.059 0.365 0.000 1.136 105 L HN 0.496 nan 8.230 nan 0.000 0.466 106 F N 0.937 121.011 119.950 0.207 0.000 2.095 106 F HA -0.264 4.263 4.527 0.000 0.000 0.298 106 F C 2.118 178.012 175.800 0.157 0.000 1.104 106 F CA 2.070 60.173 58.000 0.173 0.000 1.232 106 F CB 0.019 39.073 39.000 0.090 0.000 0.987 106 F HN 0.633 nan 8.300 nan 0.000 0.475 107 D N -0.388 120.189 120.400 0.296 0.000 2.117 107 D HA 0.105 4.745 4.640 0.000 0.000 0.197 107 D C 0.952 177.013 176.300 -0.397 0.000 0.987 107 D CA 1.604 55.627 54.000 0.038 0.000 0.829 107 D CB -0.171 40.678 40.800 0.082 0.000 0.961 107 D HN 0.442 nan 8.370 nan 0.000 0.460 108 G N -1.262 107.396 108.800 -0.235 0.000 2.335 108 G HA2 0.191 4.151 3.960 0.000 0.000 0.291 108 G HA3 0.191 4.151 3.960 0.000 0.000 0.291 108 G C -1.511 173.540 174.900 0.251 0.000 1.261 108 G CA -0.826 43.986 45.100 -0.479 0.000 0.871 108 G HN 0.061 nan 8.290 nan 0.000 0.491 109 E N -0.545 119.974 120.200 0.533 0.000 2.266 109 E HA 0.487 4.837 4.350 0.000 0.000 0.277 109 E C -0.938 175.933 176.600 0.452 0.000 1.018 109 E CA -0.641 56.088 56.400 0.548 0.000 0.840 109 E CB 2.493 32.485 29.700 0.487 0.000 1.082 109 E HN 0.333 nan 8.360 nan 0.000 0.395 110 L N 4.364 125.778 121.223 0.319 0.000 2.262 110 L HA 0.303 4.643 4.340 0.000 0.000 0.288 110 L C -1.082 175.815 176.870 0.046 0.000 1.035 110 L CA -0.516 54.429 54.840 0.174 0.000 0.820 110 L CB 0.430 42.580 42.059 0.152 0.000 1.204 110 L HN 0.415 nan 8.230 nan 0.000 0.424 111 I N 4.591 125.173 120.570 0.021 0.000 2.710 111 I HA 0.012 4.182 4.170 0.000 0.000 0.286 111 I C 1.361 177.319 176.117 -0.265 0.000 1.181 111 I CA 0.368 61.620 61.300 -0.080 0.000 1.430 111 I CB 0.451 38.424 38.000 -0.044 0.000 1.367 111 I HN 0.745 nan 8.210 nan 0.000 0.577 112 D N 3.403 123.567 120.400 -0.393 0.000 2.203 112 D HA -0.270 4.370 4.640 0.000 0.000 0.199 112 D C 1.112 176.898 176.300 -0.857 0.000 0.997 112 D CA 1.565 55.105 54.000 -0.767 0.000 0.863 112 D CB -0.293 40.057 40.800 -0.750 0.000 0.928 112 D HN 0.556 nan 8.370 nan 0.000 0.458 113 D N 0.609 120.768 120.400 -0.402 0.000 2.144 113 D HA -0.107 4.533 4.640 0.000 0.000 0.200 113 D C 1.966 178.187 176.300 -0.132 0.000 0.978 113 D CA 0.917 54.811 54.000 -0.177 0.000 0.833 113 D CB -0.146 40.615 40.800 -0.065 0.000 0.961 113 D HN 0.523 nan 8.370 nan 0.000 0.470 114 E N 0.222 120.329 120.200 -0.155 0.000 2.077 114 E HA -0.162 4.188 4.350 0.000 0.000 0.193 114 E C 2.103 178.643 176.600 -0.100 0.000 0.989 114 E CA 0.405 56.748 56.400 -0.095 0.000 0.800 114 E CB -0.033 29.623 29.700 -0.073 0.000 0.746 114 E HN 0.139 nan 8.360 nan 0.000 0.452 115 L N 0.265 121.350 121.223 -0.229 0.000 2.044 115 L HA -0.144 4.196 4.340 0.000 0.000 0.205 115 L C 2.074 178.935 176.870 -0.016 0.000 1.075 115 L CA 1.620 56.333 54.840 -0.212 0.000 0.747 115 L CB -0.609 41.130 42.059 -0.532 0.000 0.903 115 L HN 0.159 nan 8.230 nan 0.000 0.435 116 Y N -0.456 119.784 120.300 -0.100 0.000 2.165 116 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 116 Y C 2.548 178.445 175.900 -0.005 0.000 1.155 116 Y CA 0.532 58.603 58.100 -0.047 0.000 1.164 116 Y CB -0.474 37.954 38.460 -0.053 0.000 0.978 116 Y HN 0.400 nan 8.280 nan 0.000 0.513 117 A N -0.022 122.885 122.820 0.146 0.000 1.902 117 A HA -0.172 4.148 4.320 0.000 0.000 0.217 117 A C 2.024 179.658 177.584 0.083 0.000 1.181 117 A CA 1.355 53.445 52.037 0.087 0.000 0.623 117 A CB -0.829 18.196 19.000 0.042 0.000 0.818 117 A HN 0.338 nan 8.150 nan 0.000 0.443 118 L N -0.247 121.026 121.223 0.083 0.000 2.046 118 L HA -0.126 4.214 4.340 0.000 0.000 0.208 118 L C 2.428 179.426 176.870 0.214 0.000 1.077 118 L CA 1.475 56.372 54.840 0.095 0.000 0.747 118 L CB -0.781 41.336 42.059 0.096 0.000 0.896 118 L HN 0.383 nan 8.230 nan 0.000 0.432 119 L N -1.252 120.132 121.223 0.269 0.000 2.265 119 L HA -0.113 4.227 4.340 0.000 0.000 0.215 119 L C 2.216 179.290 176.870 0.341 0.000 1.117 119 L CA 1.015 56.070 54.840 0.358 0.000 0.782 119 L CB -1.003 41.175 42.059 0.197 0.000 0.914 119 L HN 0.410 nan 8.230 nan 0.000 0.441 120 G N -0.467 108.451 108.800 0.197 0.000 2.848 120 G HA2 -0.113 3.847 3.960 0.000 0.000 0.208 120 G HA3 -0.113 3.847 3.960 0.000 0.000 0.208 120 G C 1.478 176.439 174.900 0.101 0.000 1.152 120 G CA -0.063 45.114 45.100 0.128 0.000 0.789 120 G HN 0.304 nan 8.290 nan 0.000 0.531 121 K N -0.316 120.133 120.400 0.081 0.000 2.444 121 K HA 0.198 4.518 4.320 0.000 0.000 0.193 121 K C -0.271 176.236 176.600 -0.154 0.000 1.024 121 K CA -0.377 55.870 56.287 -0.066 0.000 1.077 121 K CB 0.160 32.564 32.500 -0.160 0.000 0.833 121 K HN 0.244 nan 8.250 nan 0.000 0.517 122 F N 1.363 121.287 119.950 -0.044 0.000 2.380 122 F HA 0.216 4.743 4.527 0.001 0.000 0.325 122 F C 1.225 177.004 175.800 -0.035 0.000 1.136 122 F CA -0.880 57.091 58.000 -0.050 0.000 1.171 122 F CB 0.388 39.364 39.000 -0.039 0.000 1.230 122 F HN -0.038 nan 8.300 nan 0.000 0.554 123 A N 1.418 124.322 122.820 0.139 0.000 2.407 123 A HA 0.381 4.701 4.320 0.000 0.000 0.257 123 A C 1.276 178.900 177.584 0.066 0.000 1.131 123 A CA 0.386 52.465 52.037 0.069 0.000 0.803 123 A CB -0.621 18.412 19.000 0.054 0.000 1.083 123 A HN 0.975 nan 8.150 nan 0.000 0.512 124 A N -0.729 122.110 122.820 0.032 0.000 1.878 124 A HA 0.311 4.631 4.320 0.000 0.000 0.213 124 A C 1.880 179.466 177.584 0.004 0.000 1.192 124 A CA 1.555 53.602 52.037 0.017 0.000 0.619 124 A CB -0.938 18.067 19.000 0.008 0.000 0.837 124 A HN 1.550 nan 8.150 nan 0.000 0.446 125 G N -0.544 108.257 108.800 0.001 0.000 3.383 125 G HA2 0.385 4.346 3.960 0.000 0.000 0.251 125 G HA3 0.385 4.346 3.960 0.000 0.000 0.251 125 G C 0.099 174.976 174.900 -0.038 0.000 1.203 125 G CA 0.484 45.574 45.100 -0.017 0.000 0.852 125 G HN 0.482 nan 8.290 nan 0.000 0.531 126 V N 0.263 120.162 119.914 -0.026 0.000 2.481 126 V HA 0.637 4.758 4.120 0.000 0.000 0.286 126 V C -0.297 175.694 176.094 -0.172 0.000 1.042 126 V CA -1.205 61.069 62.300 -0.042 0.000 0.928 126 V CB 1.069 32.943 31.823 0.086 0.000 0.986 126 V HN 0.334 nan 8.190 nan 0.000 0.462 127 R N 4.414 124.721 120.500 -0.322 0.000 2.297 127 R HA 0.640 4.980 4.340 0.000 0.000 0.308 127 R C -1.046 175.009 176.300 -0.409 0.000 1.029 127 R CA -0.328 55.353 56.100 -0.698 0.000 0.929 127 R CB 1.682 31.127 30.300 -1.425 0.000 1.046 127 R HN 0.604 nan 8.270 nan 0.000 0.461 128 V N 5.017 124.743 119.914 -0.313 0.000 2.350 128 V HA 0.283 4.403 4.120 0.000 0.000 0.285 128 V C -1.020 175.048 176.094 -0.043 0.000 1.014 128 V CA -0.782 61.414 62.300 -0.172 0.000 0.831 128 V CB 1.384 33.055 31.823 -0.252 0.000 1.000 128 V HN 0.476 nan 8.190 nan 0.000 0.433 129 L N 7.343 128.562 121.223 -0.007 0.000 2.280 129 L HA 0.706 5.047 4.340 0.000 0.000 0.287 129 L C -0.525 176.279 176.870 -0.111 0.000 1.023 129 L CA 0.115 54.946 54.840 -0.015 0.000 0.819 129 L CB 1.555 43.709 42.059 0.159 0.000 1.212 129 L HN 0.428 nan 8.230 nan 0.000 0.420 130 V N 5.932 125.732 119.914 -0.190 0.000 2.448 130 V HA 0.467 4.587 4.120 0.000 0.000 0.295 130 V C -0.618 175.365 176.094 -0.185 0.000 1.025 130 V CA -0.388 61.868 62.300 -0.072 0.000 0.859 130 V CB 1.376 33.234 31.823 0.058 0.000 0.988 130 V HN 0.507 nan 8.190 nan 0.000 0.431 131 F N 2.537 122.599 119.950 0.188 0.000 2.426 131 F HA 0.560 5.087 4.527 0.000 0.000 0.348 131 F C 0.548 176.517 175.800 0.281 0.000 1.124 131 F CA -0.230 57.929 58.000 0.265 0.000 1.008 131 F CB 2.103 41.269 39.000 0.275 0.000 1.139 131 F HN 0.418 nan 8.300 nan 0.000 0.452 132 S N 2.659 118.616 115.700 0.427 0.000 2.653 132 S HA 0.147 4.617 4.470 0.000 0.000 0.272 132 S C -0.861 173.921 174.600 0.302 0.000 1.221 132 S CA -0.684 57.746 58.200 0.384 0.000 1.149 132 S CB 0.035 63.516 63.200 0.469 0.000 1.029 132 S HN 0.571 nan 8.310 nan 0.000 0.481 133 D N 3.388 123.959 120.400 0.284 0.000 2.619 133 D HA 0.401 5.042 4.640 0.000 0.000 0.224 133 D C -0.121 176.224 176.300 0.076 0.000 1.133 133 D CA 0.418 54.578 54.000 0.266 0.000 1.017 133 D CB 0.068 41.027 40.800 0.265 0.000 1.077 133 D HN 0.397 nan 8.370 nan 0.000 0.503 134 S N 0.520 116.275 115.700 0.092 0.000 2.776 134 S HA 0.791 5.261 4.470 0.000 0.000 0.292 134 S C -0.971 173.632 174.600 0.005 0.000 1.187 134 S CA -0.434 57.789 58.200 0.038 0.000 0.834 134 S CB 0.802 64.082 63.200 0.133 0.000 1.199 134 S HN 0.555 nan 8.310 nan 0.000 0.514 135 C N 0.151 119.396 119.300 -0.092 0.000 3.293 135 C HA 0.824 5.284 4.460 0.000 0.000 0.362 135 C C -1.560 173.202 174.990 -0.380 0.000 1.539 135 C CA -0.708 58.223 59.018 -0.145 0.000 1.201 135 C CB 0.730 28.440 27.740 -0.049 0.000 1.770 135 C HN 0.944 nan 8.230 nan 0.000 0.440 136 H N -0.235 118.880 119.070 0.076 0.000 2.895 136 H HA 0.431 4.987 4.556 0.000 0.000 0.373 136 H C 0.568 175.908 175.328 0.019 0.000 1.174 136 H CA -0.177 55.911 56.048 0.067 0.000 1.144 136 H CB 2.304 32.101 29.762 0.058 0.000 1.793 136 H HN 0.758 nan 8.280 nan 0.000 0.551 137 S N 1.397 117.176 115.700 0.132 0.000 2.400 137 S HA -0.086 4.384 4.470 0.000 0.000 0.232 137 S C 1.373 176.008 174.600 0.058 0.000 1.025 137 S CA 1.025 59.255 58.200 0.049 0.000 0.993 137 S CB -0.109 63.102 63.200 0.018 0.000 0.808 137 S HN 1.011 nan 8.310 nan 0.000 0.478 138 G N 0.983 109.831 108.800 0.080 0.000 2.547 138 G HA2 -0.306 3.654 3.960 0.000 0.000 0.271 138 G HA3 -0.306 3.654 3.960 0.000 0.000 0.271 138 G C 0.173 175.089 174.900 0.026 0.000 1.209 138 G CA 0.295 45.427 45.100 0.054 0.000 0.959 138 G HN 0.915 nan 8.290 nan 0.000 0.563 139 T N -3.056 111.516 114.554 0.030 0.000 2.910 139 T HA 0.601 4.952 4.350 0.000 0.000 0.279 139 T C 1.579 176.292 174.700 0.023 0.000 0.989 139 T CA 0.788 62.897 62.100 0.015 0.000 0.968 139 T CB 1.502 70.377 68.868 0.011 0.000 1.135 139 T HN 1.917 nan 8.240 nan 0.000 0.562 140 V N 1.468 121.385 119.914 0.004 0.000 2.568 140 V HA -0.156 3.964 4.120 0.000 0.000 0.253 140 V C 2.542 178.636 176.094 -0.000 0.000 1.072 140 V CA 2.507 64.806 62.300 -0.002 0.000 1.084 140 V CB -1.000 30.812 31.823 -0.019 0.000 0.676 140 V HN 0.805 nan 8.190 nan 0.000 0.469 141 V N -1.011 118.908 119.914 0.008 0.000 2.407 141 V HA -0.125 3.995 4.120 0.000 0.000 0.248 141 V C 1.796 177.954 176.094 0.106 0.000 1.055 141 V CA 1.905 64.206 62.300 0.001 0.000 1.049 141 V CB -0.880 30.972 31.823 0.049 0.000 0.662 141 V HN 0.609 nan 8.190 nan 0.000 0.455 145 Y N -0.621 119.653 120.300 -0.043 0.000 2.207 145 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 145 Y C 2.189 177.987 175.900 -0.171 0.000 1.156 145 Y CA 2.367 60.385 58.100 -0.138 0.000 1.182 145 Y CB -0.168 38.148 38.460 -0.241 0.000 0.979 145 Y HN 0.524 nan 8.280 nan 0.000 0.521 146 Y N -0.820 119.558 120.300 0.131 0.000 2.523 146 Y HA 0.084 4.634 4.550 0.001 0.000 0.279 146 Y C 0.586 176.531 175.900 0.075 0.000 1.139 146 Y CA 0.177 58.319 58.100 0.068 0.000 1.296 146 Y CB 0.188 38.627 38.460 -0.035 0.000 1.045 146 Y HN 0.050 nan 8.280 nan 0.000 0.538 163 R N 4.929 125.227 120.500 -0.337 0.000 2.664 163 R HA 0.637 4.977 4.340 0.000 0.000 0.286 163 R C -1.931 174.125 176.300 -0.406 0.000 0.967 163 R CA -0.650 55.266 56.100 -0.306 0.000 0.933 163 R CB 1.565 31.799 30.300 -0.111 0.000 1.146 163 R HN 0.381 nan 8.270 nan 0.000 0.468 164 Y N 0.621 120.915 120.300 -0.011 0.000 2.457 164 Y HA 0.386 4.936 4.550 0.000 0.000 0.333 164 Y C 0.873 176.779 175.900 0.010 0.000 1.119 164 Y CA -1.194 56.882 58.100 -0.040 0.000 1.143 164 Y CB 1.667 40.064 38.460 -0.105 0.000 1.230 164 Y HN 0.415 nan 8.280 nan 0.000 0.469 165 R N 1.413 121.986 120.500 0.121 0.000 4.263 165 R HA 0.503 4.843 4.340 0.000 0.000 0.248 165 R C -0.448 175.975 176.300 0.205 0.000 1.796 165 R CA -0.136 55.940 56.100 -0.039 0.000 1.518 165 R CB -0.413 29.797 30.300 -0.149 0.000 1.342 165 R HN 0.621 nan 8.270 nan 0.000 0.706 169 Q N 0.145 119.850 119.800 -0.159 0.000 2.152 169 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 169 Q C 1.684 177.604 176.000 -0.133 0.000 0.985 169 Q CA 2.218 57.947 55.803 -0.122 0.000 0.863 169 Q CB -0.156 28.537 28.738 -0.076 0.000 0.904 169 Q HN 0.487 nan 8.270 nan 0.000 0.422 170 S N 0.222 115.837 115.700 -0.143 0.000 2.356 170 S HA -0.127 4.344 4.470 0.000 0.000 0.223 170 S C 2.128 176.640 174.600 -0.147 0.000 1.032 170 S CA 1.286 59.413 58.200 -0.121 0.000 1.005 170 S CB -0.242 62.894 63.200 -0.107 0.000 0.867 170 S HN 0.170 nan 8.310 nan 0.000 0.449 171 V N 2.081 121.837 119.914 -0.264 0.000 2.407 171 V HA -0.070 4.050 4.120 0.000 0.000 0.248 171 V C 1.601 177.596 176.094 -0.166 0.000 1.055 171 V CA 1.010 63.132 62.300 -0.297 0.000 1.049 171 V CB -1.336 30.032 31.823 -0.759 0.000 0.662 171 V HN 0.548 nan 8.190 nan 0.000 0.455 175 T N 0.976 115.549 114.554 0.031 0.000 2.746 175 T HA -0.163 4.188 4.350 0.000 0.000 0.267 175 T C 1.298 176.011 174.700 0.022 0.000 1.039 175 T CA 1.822 63.924 62.100 0.002 0.000 1.142 175 T CB -0.436 68.482 68.868 0.084 0.000 0.866 175 T HN 0.294 nan 8.240 nan 0.000 0.444 176 Y N 2.327 122.596 120.300 -0.051 0.000 2.114 176 Y HA -0.146 4.404 4.550 0.001 0.000 0.284 176 Y C 2.506 178.437 175.900 0.052 0.000 1.143 176 Y CA 1.309 59.405 58.100 -0.006 0.000 1.135 176 Y CB -0.276 38.144 38.460 -0.067 0.000 0.980 176 Y HN -0.014 nan 8.280 nan 0.000 0.499 177 R N 0.127 120.602 120.500 -0.041 0.000 2.103 177 R HA -0.194 4.146 4.340 0.000 0.000 0.242 177 R C 2.382 178.591 176.300 -0.151 0.000 1.142 177 R CA 1.399 57.424 56.100 -0.125 0.000 0.960 177 R CB -0.823 29.482 30.300 0.008 0.000 0.858 177 R HN 0.467 nan 8.270 nan 0.000 0.439 178 A N 0.839 123.593 122.820 -0.110 0.000 2.172 178 A HA -0.057 4.263 4.320 0.000 0.000 0.216 178 A C 0.714 178.204 177.584 -0.157 0.000 1.154 178 A CA 0.913 52.876 52.037 -0.123 0.000 0.701 178 A CB 0.070 18.994 19.000 -0.126 0.000 0.789 178 A HN 0.280 nan 8.150 nan 0.000 0.465 179 N N -0.814 117.797 118.700 -0.150 0.000 2.588 179 N HA 0.113 4.853 4.740 0.000 0.000 0.298 179 N C 0.489 175.962 175.510 -0.062 0.000 1.718 179 N CA -0.347 52.649 53.050 -0.090 0.000 0.888 179 N CB 0.415 38.850 38.487 -0.088 0.000 1.389 179 N HN 0.190 nan 8.380 nan 0.000 0.491 180 R N 1.312 121.671 120.500 -0.235 0.000 2.115 180 R HA -0.192 4.148 4.340 0.000 0.000 0.239 180 R C 1.737 177.966 176.300 -0.119 0.000 1.133 180 R CA 1.546 57.434 56.100 -0.353 0.000 0.935 180 R CB -0.367 29.779 30.300 -0.258 0.000 0.853 180 R HN 0.522 nan 8.270 nan 0.000 0.433 181 E N -0.517 119.655 120.200 -0.047 0.000 2.077 181 E HA -0.199 4.151 4.350 0.000 0.000 0.193 181 E C 1.954 178.565 176.600 0.018 0.000 0.989 181 E CA 1.070 57.468 56.400 -0.003 0.000 0.800 181 E CB -0.205 29.497 29.700 0.003 0.000 0.746 181 E HN 0.270 nan 8.360 nan 0.000 0.452 182 F N 0.023 119.894 119.950 -0.132 0.000 2.046 182 F HA -0.282 4.245 4.527 0.000 0.000 0.297 182 F C 1.816 177.480 175.800 -0.226 0.000 1.123 182 F CA 1.766 59.639 58.000 -0.212 0.000 1.199 182 F CB -0.323 38.481 39.000 -0.326 0.000 0.972 182 F HN 0.073 nan 8.300 nan 0.000 0.474 183 Y N 0.618 120.934 120.300 0.027 0.000 2.314 183 Y HA -0.159 4.391 4.550 0.001 0.000 0.293 183 Y C 2.357 178.255 175.900 -0.003 0.000 1.129 183 Y CA 1.292 59.384 58.100 -0.013 0.000 1.201 183 Y CB -0.835 37.771 38.460 0.243 0.000 0.999 183 Y HN 0.125 nan 8.280 nan 0.000 0.541 184 D N -0.879 119.613 120.400 0.154 0.000 2.144 184 D HA -0.129 4.511 4.640 0.000 0.000 0.200 184 D C 1.979 178.287 176.300 0.014 0.000 0.978 184 D CA 1.688 55.757 54.000 0.114 0.000 0.833 184 D CB -0.277 40.580 40.800 0.095 0.000 0.961 184 D HN 0.292 nan 8.370 nan 0.000 0.470 185 T N 1.286 115.803 114.554 -0.062 0.000 2.737 185 T HA -0.052 4.298 4.350 0.000 0.000 0.265 185 T C 2.260 176.886 174.700 -0.123 0.000 1.038 185 T CA 0.474 62.516 62.100 -0.097 0.000 1.144 185 T CB -0.115 68.672 68.868 -0.134 0.000 0.866 185 T HN 0.149 nan 8.240 nan 0.000 0.434 186 I N 1.178 121.625 120.570 -0.206 0.000 2.208 186 I HA -0.205 3.965 4.170 0.000 0.000 0.245 186 I C 2.821 178.897 176.117 -0.068 0.000 1.097 186 I CA 1.189 62.381 61.300 -0.180 0.000 1.363 186 I CB -0.420 37.428 38.000 -0.254 0.000 1.051 186 I HN 0.223 nan 8.210 nan 0.000 0.413 187 Q N 0.246 120.037 119.800 -0.016 0.000 2.226 187 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 187 Q C 2.142 178.138 176.000 -0.006 0.000 0.975 187 Q CA 1.115 56.923 55.803 0.008 0.000 0.866 187 Q CB -0.179 28.587 28.738 0.047 0.000 0.915 187 Q HN 0.560 nan 8.270 nan 0.000 0.440 188 Q N 0.456 120.247 119.800 -0.014 0.000 2.212 188 Q HA 0.020 4.360 4.340 0.000 0.000 0.199 188 Q C 1.599 177.586 176.000 -0.022 0.000 0.950 188 Q CA 0.749 56.543 55.803 -0.014 0.000 0.863 188 Q CB 0.207 28.937 28.738 -0.013 0.000 0.944 188 Q HN 0.338 nan 8.270 nan 0.000 0.465 189 K N 0.094 120.474 120.400 -0.034 0.000 2.004 189 K HA 0.026 4.346 4.320 0.000 0.000 0.217 189 K C 0.684 177.269 176.600 -0.026 0.000 1.026 189 K CA 0.770 57.037 56.287 -0.034 0.000 0.979 189 K CB -0.601 31.870 32.500 -0.048 0.000 0.818 189 K HN 0.057 nan 8.250 nan 0.000 0.447 190 T N 2.482 117.019 114.554 -0.030 0.000 2.932 190 T HA 0.065 4.415 4.350 0.000 0.000 0.312 190 T C 0.328 175.019 174.700 -0.015 0.000 1.071 190 T CA 0.183 62.271 62.100 -0.021 0.000 1.128 190 T CB 0.730 69.582 68.868 -0.026 0.000 0.984 190 T HN 0.076 nan 8.240 nan 0.000 0.549 191 K N 0.845 121.243 120.400 -0.004 0.000 2.349 191 K HA 0.439 4.759 4.320 0.000 0.000 0.243 191 K C -0.251 176.358 176.600 0.016 0.000 1.058 191 K CA -1.248 55.040 56.287 0.001 0.000 0.871 191 K CB 1.430 33.930 32.500 0.001 0.000 1.337 191 K HN 0.347 nan 8.250 nan 0.000 0.469 192 K N 1.574 121.985 120.400 0.019 0.000 2.453 192 K HA 0.046 4.366 4.320 0.000 0.000 0.280 192 K C -0.342 176.287 176.600 0.047 0.000 1.045 192 K CA 0.077 56.389 56.287 0.041 0.000 1.059 192 K CB -0.344 32.171 32.500 0.025 0.000 0.901 192 K HN 0.406 nan 8.250 nan 0.000 0.475 193 V N 0.800 120.764 119.914 0.083 0.000 2.732 193 V HA 0.501 4.621 4.120 0.000 0.000 0.310 193 V C -0.491 175.610 176.094 0.011 0.000 1.053 193 V CA -0.920 61.413 62.300 0.054 0.000 0.957 193 V CB 1.856 33.728 31.823 0.082 0.000 1.018 193 V HN 0.733 nan 8.190 nan 0.000 0.452 194 D N 3.400 123.794 120.400 -0.010 0.000 2.428 194 D HA 0.276 4.916 4.640 0.000 0.000 0.221 194 D C 0.974 177.240 176.300 -0.056 0.000 1.123 194 D CA -0.322 53.658 54.000 -0.032 0.000 0.869 194 D CB 1.204 41.993 40.800 -0.017 0.000 1.032 194 D HN 0.534 nan 8.370 nan 0.000 0.506 195 L N 2.836 123.993 121.223 -0.110 0.000 2.265 195 L HA -0.120 4.221 4.340 0.000 0.000 0.215 195 L C 1.987 178.804 176.870 -0.088 0.000 1.117 195 L CA 1.057 55.821 54.840 -0.127 0.000 0.782 195 L CB -0.921 41.024 42.059 -0.191 0.000 0.914 195 L HN 0.440 nan 8.230 nan 0.000 0.441 196 A N -0.997 121.783 122.820 -0.067 0.000 2.066 196 A HA -0.126 4.194 4.320 0.000 0.000 0.218 196 A C 1.482 179.033 177.584 -0.055 0.000 1.157 196 A CA 1.118 53.111 52.037 -0.074 0.000 0.670 196 A CB -0.193 18.774 19.000 -0.054 0.000 0.804 196 A HN 0.324 nan 8.150 nan 0.000 0.453 197 D N -0.327 120.049 120.400 -0.039 0.000 2.363 197 D HA 0.169 4.809 4.640 0.000 0.000 0.214 197 D C 0.640 176.929 176.300 -0.018 0.000 1.093 197 D CA 0.207 54.191 54.000 -0.026 0.000 0.837 197 D CB 0.279 41.069 40.800 -0.017 0.000 0.948 197 D HN 0.334 nan 8.370 nan 0.000 0.507 198 V N -1.313 118.589 119.914 -0.021 0.000 3.003 198 V HA 0.201 4.321 4.120 0.000 0.000 0.305 198 V C 1.476 177.570 176.094 -0.001 0.000 1.078 198 V CA -0.737 61.562 62.300 -0.002 0.000 1.083 198 V CB 1.489 33.318 31.823 0.010 0.000 1.039 198 V HN -0.223 nan 8.190 nan 0.000 0.481 199 K N 2.333 122.743 120.400 0.016 0.000 2.002 199 K HA 0.072 4.393 4.320 0.000 0.000 0.209 199 K C 1.221 177.828 176.600 0.012 0.000 1.048 199 K CA 1.659 57.956 56.287 0.016 0.000 0.930 199 K CB -0.342 32.174 32.500 0.027 0.000 0.714 199 K HN 0.948 nan 8.250 nan 0.000 0.438 200 A N 1.210 124.048 122.820 0.030 0.000 2.425 200 A HA 0.150 4.470 4.320 0.000 0.000 0.242 200 A C -0.243 177.317 177.584 -0.041 0.000 1.077 200 A CA -0.151 51.887 52.037 0.001 0.000 0.781 200 A CB 0.412 19.425 19.000 0.021 0.000 1.020 200 A HN 0.175 nan 8.150 nan 0.000 0.494 201 S N 1.093 116.749 115.700 -0.074 0.000 2.399 201 S HA 0.438 4.908 4.470 0.000 0.000 0.301 201 S C -0.389 174.180 174.600 -0.053 0.000 1.093 201 S CA -0.132 58.036 58.200 -0.054 0.000 1.077 201 S CB -0.178 63.006 63.200 -0.026 0.000 0.980 201 S HN 0.443 nan 8.310 nan 0.000 0.494 202 I N 3.346 123.878 120.570 -0.063 0.000 2.385 202 I HA 0.413 4.583 4.170 0.000 0.000 0.294 202 I C -0.457 175.587 176.117 -0.121 0.000 0.988 202 I CA -0.536 60.721 61.300 -0.073 0.000 1.265 202 I CB 1.393 39.339 38.000 -0.089 0.000 1.388 202 I HN 0.425 nan 8.210 nan 0.000 0.480 203 L N 7.929 129.071 121.223 -0.136 0.000 2.377 203 L HA 0.555 4.895 4.340 0.000 0.000 0.270 203 L C -1.422 175.228 176.870 -0.368 0.000 0.991 203 L CA -0.223 54.384 54.840 -0.389 0.000 0.851 203 L CB 0.840 42.536 42.059 -0.606 0.000 1.218 203 L HN 0.406 nan 8.230 nan 0.000 0.420 204 L N 6.619 127.659 121.223 -0.306 0.000 2.276 204 L HA 0.515 4.855 4.340 0.000 0.000 0.286 204 L C -0.487 176.230 176.870 -0.256 0.000 1.024 204 L CA -0.305 54.431 54.840 -0.174 0.000 0.826 204 L CB 1.295 43.392 42.059 0.063 0.000 1.211 204 L HN 0.537 nan 8.230 nan 0.000 0.422 205 I N 3.124 123.499 120.570 -0.326 0.000 2.354 205 I HA 0.233 4.403 4.170 0.000 0.000 0.286 205 I C 0.381 176.426 176.117 -0.122 0.000 1.007 205 I CA -0.070 61.080 61.300 -0.251 0.000 1.167 205 I CB 1.560 39.418 38.000 -0.236 0.000 1.320 205 I HN 0.628 nan 8.210 nan 0.000 0.458 206 S N 3.419 119.032 115.700 -0.146 0.000 2.690 206 S HA 0.477 4.947 4.470 0.000 0.000 0.291 206 S C 1.136 175.448 174.600 -0.479 0.000 1.138 206 S CA -0.356 57.758 58.200 -0.143 0.000 1.013 206 S CB 1.766 64.957 63.200 -0.016 0.000 1.053 206 S HN 0.712 nan 8.310 nan 0.000 0.539 207 G N -0.579 107.981 108.800 -0.400 0.000 2.509 207 G HA2 0.177 4.137 3.960 0.000 0.000 0.218 207 G HA3 0.177 4.137 3.960 0.000 0.000 0.218 207 G C 0.656 175.424 174.900 -0.219 0.000 1.124 207 G CA 0.789 45.596 45.100 -0.488 0.000 0.776 207 G HN 1.466 nan 8.290 nan 0.000 0.547 208 C N -3.133 116.100 119.300 -0.111 0.000 3.314 208 C HA 0.690 5.151 4.460 0.000 0.000 0.344 208 C C -0.631 174.357 174.990 -0.004 0.000 1.461 208 C CA -1.399 57.602 59.018 -0.029 0.000 1.249 208 C CB 1.320 29.071 27.740 0.017 0.000 1.632 208 C HN 0.156 nan 8.230 nan 0.000 0.452 209 Q N 0.897 120.708 119.800 0.018 0.000 2.317 209 Q HA 0.237 4.577 4.340 0.000 0.000 0.229 209 Q C 0.430 176.449 176.000 0.032 0.000 0.984 209 Q CA -0.130 55.685 55.803 0.019 0.000 0.911 209 Q CB 0.863 29.612 28.738 0.018 0.000 1.217 209 Q HN 0.733 nan 8.270 nan 0.000 0.501 210 D N 0.449 120.862 120.400 0.022 0.000 2.263 210 D HA -0.149 4.492 4.640 0.000 0.000 0.208 210 D C 1.064 177.392 176.300 0.048 0.000 0.971 210 D CA 1.155 55.176 54.000 0.036 0.000 0.867 210 D CB -0.108 40.694 40.800 0.002 0.000 0.929 210 D HN 0.682 nan 8.370 nan 0.000 0.492 211 N N -0.792 117.931 118.700 0.038 0.000 2.235 211 N HA 0.028 4.768 4.740 0.000 0.000 0.209 211 N C 0.274 175.831 175.510 0.079 0.000 1.122 211 N CA -0.249 52.828 53.050 0.045 0.000 0.845 211 N CB 0.498 38.986 38.487 0.001 0.000 1.004 211 N HN 0.040 nan 8.380 nan 0.000 0.499 212 Q N 0.230 120.087 119.800 0.095 0.000 2.572 212 Q HA 0.562 4.902 4.340 0.000 0.000 0.284 212 Q C -1.135 174.905 176.000 0.066 0.000 1.091 212 Q CA -0.944 54.957 55.803 0.163 0.000 0.840 212 Q CB 2.351 31.156 28.738 0.111 0.000 1.433 212 Q HN 0.107 nan 8.270 nan 0.000 0.471 213 L N 0.063 121.246 121.223 -0.067 0.000 2.341 213 L HA 0.537 4.877 4.340 0.000 0.000 0.267 213 L C -0.746 176.082 176.870 -0.069 0.000 1.009 213 L CA -0.784 53.873 54.840 -0.306 0.000 0.819 213 L CB 2.386 43.777 42.059 -1.113 0.000 1.323 213 L HN 0.513 nan 8.230 nan 0.000 0.425 214 S N 1.074 116.795 115.700 0.035 0.000 2.442 214 S HA 0.291 4.761 4.470 0.000 0.000 0.297 214 S C -0.488 174.245 174.600 0.221 0.000 1.131 214 S CA -0.429 57.844 58.200 0.122 0.000 1.092 214 S CB 1.432 64.675 63.200 0.073 0.000 0.998 214 S HN 0.476 nan 8.310 nan 0.000 0.478 215 Q N 1.838 121.758 119.800 0.200 0.000 2.288 215 Q HA 0.164 4.504 4.340 0.000 0.000 0.254 215 Q C -0.952 175.041 176.000 -0.013 0.000 0.932 215 Q CA -0.351 55.498 55.803 0.075 0.000 0.902 215 Q CB 0.649 29.413 28.738 0.043 0.000 1.203 215 Q HN 0.563 nan 8.270 nan 0.000 0.415 216 D N 2.898 123.240 120.400 -0.097 0.000 2.396 216 D HA 0.344 4.984 4.640 0.000 0.000 0.225 216 D C -0.106 176.118 176.300 -0.127 0.000 1.121 216 D CA -0.177 53.753 54.000 -0.117 0.000 0.853 216 D CB 0.646 41.354 40.800 -0.153 0.000 1.043 216 D HN 0.587 nan 8.370 nan 0.000 0.500 217 G N 1.885 110.627 108.800 -0.097 0.000 2.588 217 G HA2 0.413 4.373 3.960 0.000 0.000 0.278 217 G HA3 0.413 4.373 3.960 0.000 0.000 0.278 217 G C 0.852 175.643 174.900 -0.181 0.000 1.307 217 G CA -0.058 44.985 45.100 -0.095 0.000 1.016 217 G HN 0.590 nan 8.290 nan 0.000 0.503 218 A N -1.390 121.275 122.820 -0.258 0.000 2.072 218 A HA 0.344 4.665 4.320 0.000 0.000 0.216 218 A C 1.365 178.361 177.584 -0.980 0.000 1.156 218 A CA 0.795 52.460 52.037 -0.620 0.000 0.701 218 A CB -0.093 18.444 19.000 -0.772 0.000 0.816 218 A HN 0.483 nan 8.150 nan 0.000 0.458 219 F N -0.752 119.164 119.950 -0.058 0.000 2.798 219 F HA 0.247 4.774 4.527 0.000 0.000 0.328 219 F C -0.055 175.702 175.800 -0.071 0.000 1.098 219 F CA -0.076 57.888 58.000 -0.060 0.000 1.172 219 F CB 0.415 39.386 39.000 -0.049 0.000 1.072 219 F HN 0.361 nan 8.300 nan 0.000 0.555 220 N N -1.327 117.388 118.700 0.026 0.000 4.409 220 N HA 0.266 5.006 4.740 0.000 0.000 0.208 220 N C -0.468 175.018 175.510 -0.040 0.000 1.233 220 N CA -0.452 52.583 53.050 -0.026 0.000 0.881 220 N CB -0.155 38.319 38.487 -0.021 0.000 1.507 220 N HN 0.033 nan 8.380 nan 0.000 0.511 221 G N -0.993 107.772 108.800 -0.058 0.000 2.630 221 G HA2 0.398 4.358 3.960 0.000 0.000 0.236 221 G HA3 0.398 4.358 3.960 0.000 0.000 0.236 221 G C 1.097 176.004 174.900 0.011 0.000 1.248 221 G CA -0.087 44.999 45.100 -0.024 0.000 0.844 221 G HN 1.010 nan 8.290 nan 0.000 0.588 222 A N 1.686 124.537 122.820 0.052 0.000 1.883 222 A HA -0.059 4.262 4.320 0.000 0.000 0.217 222 A C 2.083 179.734 177.584 0.112 0.000 1.186 222 A CA 2.056 54.138 52.037 0.075 0.000 0.624 222 A CB -0.620 18.438 19.000 0.096 0.000 0.822 222 A HN 0.895 nan 8.150 nan 0.000 0.444 223 F N 1.551 121.510 119.950 0.015 0.000 2.051 223 F HA -0.153 4.374 4.527 0.000 0.000 0.296 223 F C 2.416 178.220 175.800 0.006 0.000 1.122 223 F CA 2.418 60.432 58.000 0.022 0.000 1.201 223 F CB -1.110 37.923 39.000 0.054 0.000 0.978 223 F HN 0.207 nan 8.300 nan 0.000 0.472 224 T N 0.374 114.699 114.554 -0.381 0.000 2.720 224 T HA -0.139 4.211 4.350 0.000 0.000 0.268 224 T C 2.176 176.695 174.700 -0.300 0.000 1.037 224 T CA 1.559 63.363 62.100 -0.494 0.000 1.144 224 T CB -1.327 67.381 68.868 -0.266 0.000 0.864 224 T HN 0.493 nan 8.240 nan 0.000 0.444 225 G N 1.130 109.839 108.800 -0.151 0.000 2.440 225 G HA2 -0.240 3.721 3.960 0.000 0.000 0.218 225 G HA3 -0.240 3.721 3.960 0.000 0.000 0.218 225 G C 1.606 176.456 174.900 -0.083 0.000 1.154 225 G CA 0.589 45.641 45.100 -0.080 0.000 0.767 225 G HN 0.364 nan 8.290 nan 0.000 0.552 226 Q N -0.237 119.506 119.800 -0.095 0.000 2.245 226 Q HA 0.132 4.473 4.340 0.000 0.000 0.201 226 Q C 2.525 178.441 176.000 -0.140 0.000 0.955 226 Q CA 0.395 56.152 55.803 -0.077 0.000 0.870 226 Q CB -0.296 28.425 28.738 -0.027 0.000 0.945 226 Q HN 0.585 nan 8.270 nan 0.000 0.461 227 L N 0.062 121.117 121.223 -0.280 0.000 2.017 227 L HA -0.152 4.188 4.340 0.000 0.000 0.208 227 L C 2.054 178.905 176.870 -0.030 0.000 1.073 227 L CA 1.047 55.699 54.840 -0.313 0.000 0.745 227 L CB -0.214 41.502 42.059 -0.572 0.000 0.894 227 L HN 0.162 nan 8.230 nan 0.000 0.432 228 L N -0.324 120.873 121.223 -0.043 0.000 2.131 228 L HA -0.205 4.135 4.340 0.000 0.000 0.210 228 L C 2.781 179.733 176.870 0.137 0.000 1.092 228 L CA 1.327 56.220 54.840 0.087 0.000 0.759 228 L CB -0.539 41.526 42.059 0.009 0.000 0.903 228 L HN 0.328 nan 8.230 nan 0.000 0.435 229 R N 0.487 121.022 120.500 0.058 0.000 2.092 229 R HA -0.127 4.213 4.340 0.000 0.000 0.231 229 R C 2.240 178.598 176.300 0.097 0.000 1.119 229 R CA 1.645 57.780 56.100 0.058 0.000 0.970 229 R CB -0.148 30.163 30.300 0.018 0.000 0.864 229 R HN 0.351 nan 8.270 nan 0.000 0.440 230 V N -1.913 118.063 119.914 0.103 0.000 2.591 230 V HA -0.087 4.033 4.120 0.000 0.000 0.249 230 V C 2.003 178.296 176.094 0.330 0.000 1.053 230 V CA 1.250 63.633 62.300 0.138 0.000 1.068 230 V CB -1.065 30.736 31.823 -0.037 0.000 0.689 230 V HN 0.513 nan 8.190 nan 0.000 0.462 231 W N 2.080 123.516 121.300 0.226 0.000 2.392 231 W HA -0.057 4.604 4.660 0.000 0.000 0.279 231 W C 1.367 178.005 176.519 0.199 0.000 1.225 231 W CA 1.451 58.972 57.345 0.293 0.000 1.233 231 W CB -0.065 29.563 29.460 0.280 0.000 1.122 231 W HN 0.390 nan 8.180 nan 0.000 0.561 232 K N 1.923 122.404 120.400 0.135 0.000 3.490 232 K HA -0.294 4.026 4.320 0.000 0.000 0.273 232 K C 0.024 176.511 176.600 -0.188 0.000 0.916 232 K CA 0.988 57.263 56.287 -0.021 0.000 0.718 232 K CB -1.748 30.746 32.500 -0.010 0.000 1.477 232 K HN 0.440 nan 8.250 nan 0.000 0.452 233 N N -1.396 117.208 118.700 -0.159 0.000 2.740 233 N HA -0.227 4.514 4.740 0.000 0.000 0.248 233 N C 0.593 175.851 175.510 -0.419 0.000 1.062 233 N CA 1.522 54.474 53.050 -0.164 0.000 0.704 233 N CB -1.495 36.947 38.487 -0.075 0.000 0.968 233 N HN 0.962 nan 8.380 nan 0.000 0.547 234 G N -1.523 106.563 108.800 -1.190 0.000 2.157 234 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 234 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 234 G C 0.598 175.035 174.900 -0.773 0.000 0.979 234 G CA 0.382 44.759 45.100 -1.206 0.000 0.650 234 G HN 0.322 nan 8.290 nan 0.000 0.529 235 L N -0.145 120.737 121.223 -0.568 0.000 2.592 235 L HA 0.396 4.736 4.340 0.000 0.000 0.227 235 L C 1.126 177.853 176.870 -0.239 0.000 1.127 235 L CA -0.370 54.287 54.840 -0.305 0.000 0.884 235 L CB -0.409 41.542 42.059 -0.180 0.000 1.065 235 L HN 0.417 nan 8.230 nan 0.000 0.457 236 Y N 1.810 121.863 120.300 -0.411 0.000 2.442 236 Y HA 0.211 4.761 4.550 0.000 0.000 0.330 236 Y C 0.259 176.102 175.900 -0.095 0.000 1.129 236 Y CA -0.246 57.765 58.100 -0.148 0.000 1.365 236 Y CB 0.226 38.729 38.460 0.071 0.000 1.233 236 Y HN -0.095 nan 8.280 nan 0.000 0.529 237 K N 5.137 124.994 120.400 -0.904 0.000 2.323 237 K HA 0.706 5.026 4.320 0.000 0.000 0.259 237 K C -0.295 175.769 176.600 -0.893 0.000 0.947 237 K CA -0.223 55.681 56.287 -0.637 0.000 0.819 237 K CB 1.377 33.671 32.500 -0.342 0.000 1.109 237 K HN 1.000 nan 8.250 nan 0.000 0.429 238 G N 0.639 109.173 108.800 -0.445 0.000 2.359 238 G HA2 0.020 3.980 3.960 0.000 0.000 0.293 238 G HA3 0.020 3.980 3.960 0.000 0.000 0.293 238 G C -0.974 173.988 174.900 0.103 0.000 1.300 238 G CA -0.601 44.413 45.100 -0.144 0.000 0.888 238 G HN 0.525 nan 8.290 nan 0.000 0.541 239 S N -1.270 114.534 115.700 0.174 0.000 2.738 239 S HA 0.598 5.068 4.470 0.000 0.000 0.284 239 S C 0.996 175.734 174.600 0.229 0.000 1.146 239 S CA -0.247 58.051 58.200 0.164 0.000 0.997 239 S CB 1.180 64.471 63.200 0.151 0.000 1.081 239 S HN 0.624 nan 8.310 nan 0.000 0.553 240 Y N 0.790 121.188 120.300 0.162 0.000 2.181 240 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 240 Y C 2.916 179.006 175.900 0.316 0.000 1.146 240 Y CA 1.677 59.928 58.100 0.250 0.000 1.164 240 Y CB -0.236 38.315 38.460 0.153 0.000 0.982 240 Y HN 0.558 nan 8.280 nan 0.000 0.515 241 R N -0.625 120.021 120.500 0.243 0.000 2.073 241 R HA -0.151 4.189 4.340 0.000 0.000 0.234 241 R C 2.343 178.697 176.300 0.090 0.000 1.134 241 R CA 1.680 57.721 56.100 -0.099 0.000 0.952 241 R CB -0.712 29.473 30.300 -0.192 0.000 0.850 241 R HN 0.229 nan 8.270 nan 0.000 0.433 242 S N 0.813 116.627 115.700 0.190 0.000 2.382 242 S HA -0.138 4.333 4.470 0.000 0.000 0.228 242 S C 1.522 176.320 174.600 0.330 0.000 1.027 242 S CA 1.011 59.361 58.200 0.249 0.000 0.991 242 S CB -0.331 63.052 63.200 0.305 0.000 0.823 242 S HN 0.238 nan 8.310 nan 0.000 0.469 243 F N 2.391 122.446 119.950 0.175 0.000 2.069 243 F HA -0.165 4.362 4.527 0.001 0.000 0.298 243 F C 2.276 178.106 175.800 0.051 0.000 1.113 243 F CA 1.999 59.953 58.000 -0.077 0.000 1.214 243 F CB -1.085 37.867 39.000 -0.081 0.000 0.978 243 F HN 0.295 nan 8.300 nan 0.000 0.474 244 H N 0.276 119.418 119.070 0.120 0.000 2.290 244 H HA -0.145 4.412 4.556 0.000 0.000 0.298 244 H C 2.230 177.554 175.328 -0.005 0.000 1.087 244 H CA 2.569 58.660 56.048 0.071 0.000 1.291 244 H CB -0.337 29.564 29.762 0.232 0.000 1.369 244 H HN 0.242 nan 8.280 nan 0.000 0.492 245 K N -0.254 120.075 120.400 -0.119 0.000 2.103 245 K HA -0.110 4.210 4.320 0.000 0.000 0.207 245 K C 2.366 178.893 176.600 -0.122 0.000 1.048 245 K CA 1.027 57.221 56.287 -0.156 0.000 0.930 245 K CB -0.142 32.338 32.500 -0.033 0.000 0.716 245 K HN 0.413 nan 8.250 nan 0.000 0.444 246 A N 1.124 123.902 122.820 -0.071 0.000 1.969 246 A HA -0.086 4.234 4.320 0.000 0.000 0.218 246 A C 2.040 179.555 177.584 -0.115 0.000 1.169 246 A CA 1.042 53.051 52.037 -0.048 0.000 0.635 246 A CB -0.384 18.628 19.000 0.019 0.000 0.810 246 A HN 0.145 nan 8.150 nan 0.000 0.445 247 I N 0.090 120.537 120.570 -0.206 0.000 2.162 247 I HA -0.176 3.994 4.170 0.000 0.000 0.238 247 I C 2.553 178.608 176.117 -0.104 0.000 1.076 247 I CA 1.385 62.586 61.300 -0.166 0.000 1.353 247 I CB -0.487 37.409 38.000 -0.173 0.000 1.063 247 I HN 0.294 nan 8.210 nan 0.000 0.408 248 V N -0.286 119.519 119.914 -0.182 0.000 2.453 248 V HA -0.282 3.838 4.120 0.000 0.000 0.252 248 V C 2.550 178.597 176.094 -0.079 0.000 1.068 248 V CA 1.767 63.983 62.300 -0.141 0.000 1.070 248 V CB -0.969 30.707 31.823 -0.243 0.000 0.664 248 V HN 0.299 nan 8.190 nan 0.000 0.461 249 R N 0.816 121.268 120.500 -0.079 0.000 2.120 249 R HA 0.041 4.381 4.340 0.000 0.000 0.234 249 R C 1.657 177.944 176.300 -0.020 0.000 1.123 249 R CA 1.149 57.225 56.100 -0.041 0.000 0.975 249 R CB -0.397 29.886 30.300 -0.030 0.000 0.866 249 R HN 0.697 nan 8.270 nan 0.000 0.446 253 P HA -0.154 nan 4.420 nan 0.000 0.221 253 P C 0.709 178.014 177.300 0.007 0.000 1.145 253 P CA 1.362 64.466 63.100 0.007 0.000 0.795 253 P CB 0.141 31.837 31.700 -0.007 0.000 0.775 254 D N -1.117 119.303 120.400 0.034 0.000 2.340 254 D HA -0.060 4.580 4.640 0.000 0.000 0.220 254 D C 0.603 176.975 176.300 0.121 0.000 1.039 254 D CA 0.230 54.262 54.000 0.053 0.000 0.866 254 D CB 0.022 40.875 40.800 0.089 0.000 0.913 254 D HN 0.261 nan 8.370 nan 0.000 0.523 255 Q N 0.341 120.199 119.800 0.097 0.000 2.483 255 Q HA 0.258 4.598 4.340 0.000 0.000 0.245 255 Q C -1.644 174.393 176.000 0.061 0.000 0.902 255 Q CA -0.312 55.550 55.803 0.098 0.000 0.767 255 Q CB 1.530 30.347 28.738 0.131 0.000 1.341 255 Q HN -0.118 nan 8.270 nan 0.000 0.453 256 T N 5.451 120.028 114.554 0.039 0.000 2.815 256 T HA 0.460 4.811 4.350 0.000 0.000 0.289 256 T C -2.630 172.076 174.700 0.011 0.000 1.000 256 T CA -1.281 60.834 62.100 0.024 0.000 0.958 256 T CB 1.369 70.252 68.868 0.025 0.000 0.944 256 T HN 0.390 nan 8.240 nan 0.000 0.442 257 P HA 0.089 nan 4.420 nan 0.000 0.271 257 P C -0.456 176.933 177.300 0.148 0.000 1.218 257 P CA -0.379 62.654 63.100 -0.112 0.000 0.780 257 P CB 0.909 32.411 31.700 -0.331 0.000 0.901 258 N N 1.445 120.178 118.700 0.056 0.000 2.430 258 N HA 0.338 5.078 4.740 0.000 0.000 0.298 258 N C -1.461 174.031 175.510 -0.029 0.000 1.130 258 N CA -0.578 52.530 53.050 0.097 0.000 0.894 258 N CB 0.778 39.285 38.487 0.033 0.000 1.209 258 N HN 0.238 nan 8.380 nan 0.000 0.503 259 F N 4.111 123.878 119.950 -0.305 0.000 2.359 259 F HA 0.427 4.955 4.527 0.001 0.000 0.369 259 F C -1.476 174.263 175.800 -0.103 0.000 1.084 259 F CA -0.767 56.978 58.000 -0.425 0.000 1.096 259 F CB 0.186 38.676 39.000 -0.850 0.000 1.335 259 F HN 0.319 nan 8.300 nan 0.000 0.457 260 F N 4.879 124.617 119.950 -0.352 0.000 2.458 260 F HA 0.589 5.117 4.527 0.000 0.000 0.336 260 F C -0.303 175.305 175.800 -0.321 0.000 1.114 260 F CA -0.538 57.325 58.000 -0.229 0.000 0.987 260 F CB 1.436 40.339 39.000 -0.162 0.000 1.130 260 F HN 0.418 nan 8.300 nan 0.000 0.458 261 T N 2.999 117.052 114.554 -0.834 0.000 2.856 261 T HA 0.939 5.290 4.350 0.000 0.000 0.283 261 T C -0.688 173.527 174.700 -0.808 0.000 1.008 261 T CA -0.520 61.193 62.100 -0.644 0.000 0.997 261 T CB 1.599 70.251 68.868 -0.360 0.000 0.992 261 T HN 0.933 nan 8.240 nan 0.000 0.454 262 A N 1.434 123.962 122.820 -0.486 0.000 2.564 262 A HA 1.054 5.374 4.320 0.000 0.000 0.288 262 A C 0.578 178.049 177.584 -0.187 0.000 1.164 262 A CA -0.200 51.622 52.037 -0.359 0.000 0.712 262 A CB 0.914 19.754 19.000 -0.266 0.000 1.303 262 A HN 2.390 nan 8.150 nan 0.000 0.418 263 G N -0.813 107.909 108.800 -0.130 0.000 2.598 263 G HA2 0.036 3.996 3.960 0.000 0.000 0.244 263 G HA3 0.036 3.996 3.960 0.000 0.000 0.244 263 G C 0.059 174.920 174.900 -0.066 0.000 1.302 263 G CA -0.062 44.991 45.100 -0.078 0.000 0.903 263 G HN 1.655 nan 8.290 nan 0.000 0.575 264 T N 4.724 119.252 114.554 -0.042 0.000 2.769 264 T HA 0.468 4.818 4.350 0.000 0.000 0.293 264 T C -1.555 173.130 174.700 -0.025 0.000 0.931 264 T CA 0.315 62.397 62.100 -0.030 0.000 1.139 264 T CB 1.053 69.910 68.868 -0.018 0.000 0.881 264 T HN 0.650 nan 8.240 nan 0.000 0.532 265 P HA 0.065 nan 4.420 nan 0.000 0.265 265 P C -0.557 176.754 177.300 0.019 0.000 1.187 265 P CA 0.124 63.216 63.100 -0.013 0.000 0.766 265 P CB 0.601 32.290 31.700 -0.019 0.000 0.820 266 D N 3.968 124.400 120.400 0.053 0.000 2.472 266 D HA 0.134 4.774 4.640 0.000 0.000 0.248 266 D C -1.565 174.804 176.300 0.115 0.000 1.271 266 D CA -1.904 52.153 54.000 0.095 0.000 0.888 266 D CB 0.955 41.839 40.800 0.140 0.000 1.337 266 D HN 0.114 nan 8.370 nan 0.000 0.526 267 P HA -0.124 nan 4.420 nan 0.000 0.219 267 P C 1.204 178.559 177.300 0.091 0.000 1.146 267 P CA 0.653 63.792 63.100 0.065 0.000 0.808 267 P CB 0.408 32.136 31.700 0.045 0.000 0.779 268 A N -0.416 122.472 122.820 0.113 0.000 1.930 268 A HA -0.170 4.150 4.320 0.000 0.000 0.217 268 A C 2.076 179.786 177.584 0.209 0.000 1.175 268 A CA 1.115 53.232 52.037 0.133 0.000 0.627 268 A CB -1.650 17.419 19.000 0.115 0.000 0.815 268 A HN 0.138 nan 8.150 nan 0.000 0.443 269 F N 0.336 120.311 119.950 0.041 0.000 2.113 269 F HA -0.055 4.472 4.527 0.001 0.000 0.297 269 F C 1.571 177.402 175.800 0.053 0.000 1.103 269 F CA 1.180 59.199 58.000 0.031 0.000 1.248 269 F CB -0.556 38.416 39.000 -0.046 0.000 0.999 269 F HN 0.120 nan 8.300 nan 0.000 0.475 270 L N 0.175 121.297 121.223 -0.168 0.000 2.456 270 L HA -0.078 4.263 4.340 0.000 0.000 0.224 270 L C 1.925 178.853 176.870 0.096 0.000 1.148 270 L CA 1.287 56.019 54.840 -0.180 0.000 0.825 270 L CB -1.010 41.023 42.059 -0.043 0.000 0.937 270 L HN -0.009 nan 8.230 nan 0.000 0.450 271 K N -1.121 119.351 120.400 0.120 0.000 2.379 271 K HA 0.117 4.437 4.320 0.000 0.000 0.194 271 K C 0.789 177.490 176.600 0.168 0.000 1.031 271 K CA 0.193 56.561 56.287 0.135 0.000 1.037 271 K CB 0.208 32.769 32.500 0.101 0.000 0.824 271 K HN 0.354 nan 8.250 nan 0.000 0.516 272 Q N 0.159 120.103 119.800 0.240 0.000 2.526 272 Q HA 0.096 4.436 4.340 0.000 0.000 0.207 272 Q C -0.156 175.924 176.000 0.134 0.000 1.078 272 Q CA -0.242 55.702 55.803 0.235 0.000 1.041 272 Q CB 0.415 29.369 28.738 0.359 0.000 1.228 272 Q HN 0.007 nan 8.270 nan 0.000 0.603 273 R N 1.556 122.091 120.500 0.059 0.000 2.438 273 R HA 0.052 4.393 4.340 0.000 0.000 0.287 273 R C -1.519 174.534 176.300 -0.412 0.000 1.077 273 R CA -1.497 54.566 56.100 -0.062 0.000 1.034 273 R CB 0.427 30.768 30.300 0.069 0.000 0.993 273 R HN 0.409 nan 8.270 nan 0.000 0.459 274 P HA -0.225 nan 4.420 nan 0.000 0.224 274 P C -0.039 176.451 177.300 -1.349 0.000 1.154 274 P CA 1.809 63.872 63.100 -1.728 0.000 0.868 274 P CB 0.028 30.645 31.700 -1.804 0.000 0.782 275 F N -1.821 117.975 119.950 -0.256 0.000 2.811 275 F HA 0.210 4.738 4.527 0.000 0.000 0.342 275 F C 0.819 176.765 175.800 0.243 0.000 1.203 275 F CA -0.522 57.510 58.000 0.053 0.000 1.173 275 F CB -0.410 38.495 39.000 -0.158 0.000 1.094 275 F HN -0.349 nan 8.300 nan 0.000 0.510 276 T N 1.291 116.041 114.554 0.327 0.000 2.932 276 T HA 0.414 4.764 4.350 0.000 0.000 0.312 276 T C 0.459 175.284 174.700 0.210 0.000 1.071 276 T CA 0.050 62.306 62.100 0.260 0.000 1.128 276 T CB 1.529 70.536 68.868 0.231 0.000 0.984 276 T HN -0.080 nan 8.240 nan 0.000 0.549 277 V N 0.000 119.950 119.914 0.060 0.000 2.409 277 V HA 0.000 4.120 4.120 0.000 0.000 0.244 277 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 277 V CB 0.000 31.640 31.823 -0.306 0.000 1.184 277 V HN 0.000 nan 8.190 nan 0.000 0.556