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 3aax_1_B DATA FIRST_RESID 1 DATA SEQUENCE MARCDVLVSA DWAESNLHAP KVVFVEVDED TSAYDRDHIA GAIKLDWRTD DATA SEQUENCE LQDPVKRDFV DAQQFSKLLS ERGIANEDTV ILYGGNNNWF AAYAYWYFKL DATA SEQUENCE YGHEKVKLLD GGRKKWELDG RPLSSDPVSR PVTSYTASPP DNTIRAFRDE DATA SEQUENCE VLAAINVKNL IDVRSPDEFS GKILAPXHLP QEQSQRPGHI PGAINVPWSR DATA SEQUENCE AANEDGTFKS DEELAKLYAD AGLDNSKETI AYCRIGERSS HTWFVLRELL DATA SEQUENCE GHQNVKNYDG SWTEYGSLVG APIELGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 A N 1.468 124.265 122.820 -0.039 0.000 1.830 2 A HA -0.085 4.233 4.320 -0.003 0.000 0.214 2 A C 1.405 178.960 177.584 -0.048 0.000 1.218 2 A CA 2.644 54.658 52.037 -0.039 0.000 0.628 2 A CB -0.520 18.453 19.000 -0.044 0.000 0.860 2 A HN 0.641 nan 8.150 nan 0.000 0.454 3 R N -3.210 117.248 120.500 -0.070 0.000 4.002 3 R HA -0.259 4.079 4.340 -0.003 0.000 0.443 3 R C 1.524 177.778 176.300 -0.077 0.000 0.770 3 R CA 1.009 57.060 56.100 -0.081 0.000 1.648 3 R CB -2.660 27.602 30.300 -0.064 0.000 2.287 3 R HN 0.614 nan 8.270 nan 0.000 0.454 4 C N 1.373 120.626 119.300 -0.078 0.000 2.401 4 C HA -0.174 4.284 4.460 -0.003 0.000 0.276 4 C C 1.861 176.783 174.990 -0.114 0.000 1.233 4 C CA 1.883 60.830 59.018 -0.118 0.000 1.753 4 C CB -0.960 26.726 27.740 -0.090 0.000 2.029 4 C HN 0.591 nan 8.230 nan 0.000 0.478 5 D N -0.731 119.631 120.400 -0.063 0.000 2.263 5 D HA -0.090 4.549 4.640 -0.003 0.000 0.208 5 D C 1.576 177.880 176.300 0.007 0.000 0.971 5 D CA 0.856 54.839 54.000 -0.028 0.000 0.867 5 D CB -0.096 40.696 40.800 -0.014 0.000 0.929 5 D HN 0.404 nan 8.370 nan 0.000 0.492 6 V N -0.758 119.154 119.914 -0.003 0.000 3.497 6 V HA 0.291 4.409 4.120 -0.003 0.000 0.272 6 V C -0.408 175.746 176.094 0.100 0.000 1.474 6 V CA -0.092 62.259 62.300 0.086 0.000 1.025 6 V CB 0.799 32.617 31.823 -0.010 0.000 0.820 6 V HN 0.115 nan 8.190 nan 0.000 0.437 7 L N 1.250 122.470 121.223 -0.004 0.000 2.408 7 L HA 0.671 5.009 4.340 -0.003 0.000 0.268 7 L C -1.173 175.628 176.870 -0.115 0.000 0.986 7 L CA -0.660 54.176 54.840 -0.007 0.000 0.820 7 L CB 2.252 44.325 42.059 0.024 0.000 1.303 7 L HN 0.086 nan 8.230 nan 0.000 0.411 8 V N 0.390 120.236 119.914 -0.114 0.000 2.914 8 V HA 0.733 4.851 4.120 -0.003 0.000 0.314 8 V C -0.060 176.065 176.094 0.052 0.000 1.084 8 V CA -0.615 61.568 62.300 -0.195 0.000 0.963 8 V CB 1.694 33.222 31.823 -0.491 0.000 1.025 8 V HN 0.828 nan 8.190 nan 0.000 0.432 9 S N 2.552 118.332 115.700 0.132 0.000 2.672 9 S HA 0.701 5.169 4.470 -0.003 0.000 0.276 9 S C 1.273 176.065 174.600 0.320 0.000 1.207 9 S CA -0.036 58.290 58.200 0.210 0.000 1.002 9 S CB 1.523 64.829 63.200 0.177 0.000 0.998 9 S HN 1.967 nan 8.310 nan 0.000 0.542 10 A N 0.525 123.509 122.820 0.272 0.000 2.125 10 A HA -0.041 4.277 4.320 -0.003 0.000 0.219 10 A C 1.668 179.381 177.584 0.214 0.000 1.156 10 A CA 1.827 54.054 52.037 0.316 0.000 0.671 10 A CB -1.149 17.974 19.000 0.204 0.000 0.794 10 A HN 0.992 nan 8.150 nan 0.000 0.459 11 D N -2.058 118.448 120.400 0.177 0.000 2.162 11 D HA -0.137 4.501 4.640 -0.003 0.000 0.205 11 D C 1.601 178.018 176.300 0.196 0.000 0.964 11 D CA 1.030 55.099 54.000 0.115 0.000 0.847 11 D CB -0.259 40.595 40.800 0.090 0.000 0.988 11 D HN 0.602 nan 8.370 nan 0.000 0.480 12 W N 1.095 122.459 121.300 0.107 0.000 2.388 12 W HA -0.062 4.596 4.660 -0.003 0.000 0.294 12 W C 2.129 178.765 176.519 0.194 0.000 1.212 12 W CA 1.936 59.357 57.345 0.128 0.000 1.271 12 W CB -0.208 29.325 29.460 0.123 0.000 1.126 12 W HN 0.040 nan 8.180 nan 0.000 0.535 13 A N 0.060 123.280 122.820 0.667 0.000 1.898 13 A HA -0.249 4.070 4.320 -0.003 0.000 0.216 13 A C 1.909 179.641 177.584 0.246 0.000 1.181 13 A CA 1.910 54.352 52.037 0.675 0.000 0.620 13 A CB -1.059 18.431 19.000 0.818 0.000 0.819 13 A HN 0.518 nan 8.150 nan 0.000 0.442 14 E N -0.259 120.077 120.200 0.226 0.000 2.204 14 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 14 E C 1.851 178.410 176.600 -0.070 0.000 0.989 14 E CA 1.097 57.545 56.400 0.079 0.000 0.824 14 E CB -0.063 29.611 29.700 -0.043 0.000 0.756 14 E HN 0.510 nan 8.360 nan 0.000 0.477 15 S N 0.419 116.055 115.700 -0.107 0.000 2.453 15 S HA 0.022 4.490 4.470 -0.003 0.000 0.231 15 S C 1.021 175.470 174.600 -0.251 0.000 1.005 15 S CA 0.575 58.672 58.200 -0.172 0.000 0.949 15 S CB -0.010 63.074 63.200 -0.192 0.000 0.774 15 S HN 0.337 nan 8.310 nan 0.000 0.510 16 N N 0.705 119.202 118.700 -0.339 0.000 2.282 16 N HA 0.279 5.018 4.740 -0.003 0.000 0.240 16 N C 0.700 176.160 175.510 -0.082 0.000 1.182 16 N CA -0.020 52.825 53.050 -0.342 0.000 0.874 16 N CB 0.453 38.415 38.487 -0.876 0.000 1.126 16 N HN 0.278 nan 8.380 nan 0.000 0.516 17 L N -0.045 121.045 121.223 -0.221 0.000 2.081 17 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 17 L C 0.758 177.451 176.870 -0.295 0.000 1.080 17 L CA 1.698 56.277 54.840 -0.436 0.000 0.754 17 L CB -0.320 41.299 42.059 -0.733 0.000 0.893 17 L HN 0.312 nan 8.230 nan 0.000 0.433 18 H N -1.531 117.563 119.070 0.041 0.000 2.512 18 H HA 0.394 4.948 4.556 -0.003 0.000 0.276 18 H C 0.564 175.930 175.328 0.063 0.000 1.126 18 H CA -0.319 55.764 56.048 0.058 0.000 1.060 18 H CB 0.322 30.100 29.762 0.028 0.000 1.646 18 H HN 0.212 nan 8.280 nan 0.000 0.571 19 A N 2.508 125.409 122.820 0.135 0.000 2.462 19 A HA 0.209 4.528 4.320 -0.003 0.000 0.243 19 A C -1.877 175.784 177.584 0.127 0.000 1.076 19 A CA -1.234 50.861 52.037 0.096 0.000 0.773 19 A CB 0.053 19.073 19.000 0.033 0.000 1.010 19 A HN 0.138 nan 8.150 nan 0.000 0.493 20 P HA 0.039 nan 4.420 nan 0.000 0.265 20 P C -0.352 177.018 177.300 0.116 0.000 1.187 20 P CA 0.170 63.332 63.100 0.103 0.000 0.766 20 P CB 0.256 32.005 31.700 0.083 0.000 0.820 21 K N -1.298 119.172 120.400 0.116 0.000 3.016 21 K HA -0.125 4.194 4.320 -0.003 0.000 0.262 21 K C -0.552 176.132 176.600 0.139 0.000 1.043 21 K CA 0.405 56.766 56.287 0.123 0.000 0.761 21 K CB -1.806 30.760 32.500 0.111 0.000 1.230 21 K HN 0.284 nan 8.250 nan 0.000 0.485 22 V N 1.243 121.244 119.914 0.146 0.000 2.483 22 V HA 0.373 4.492 4.120 -0.003 0.000 0.297 22 V C -0.079 176.094 176.094 0.131 0.000 1.027 22 V CA -0.877 61.502 62.300 0.132 0.000 0.855 22 V CB 2.137 34.060 31.823 0.167 0.000 0.995 22 V HN 0.029 nan 8.190 nan 0.000 0.424 23 V N 4.578 124.524 119.914 0.053 0.000 2.487 23 V HA 0.558 4.676 4.120 -0.003 0.000 0.298 23 V C -0.749 175.343 176.094 -0.003 0.000 1.028 23 V CA -0.683 61.678 62.300 0.101 0.000 0.860 23 V CB 1.595 33.475 31.823 0.095 0.000 0.991 23 V HN 0.619 nan 8.190 nan 0.000 0.427 24 F N 3.140 123.161 119.950 0.119 0.000 2.408 24 F HA 0.663 5.188 4.527 -0.003 0.000 0.344 24 F C 0.175 176.071 175.800 0.160 0.000 1.112 24 F CA -0.566 57.529 58.000 0.157 0.000 1.096 24 F CB 1.844 40.928 39.000 0.139 0.000 1.129 24 F HN 0.219 nan 8.300 nan 0.000 0.486 25 V N 2.817 122.887 119.914 0.260 0.000 2.483 25 V HA 0.279 4.398 4.120 -0.003 0.000 0.297 25 V C -0.408 175.599 176.094 -0.146 0.000 1.027 25 V CA -1.075 61.263 62.300 0.063 0.000 0.855 25 V CB 1.583 33.398 31.823 -0.014 0.000 0.995 25 V HN 0.709 nan 8.190 nan 0.000 0.424 26 E N 3.787 123.791 120.200 -0.327 0.000 2.229 26 E HA 0.566 4.915 4.350 -0.003 0.000 0.283 26 E C -1.360 175.048 176.600 -0.319 0.000 1.030 26 E CA -0.350 55.639 56.400 -0.686 0.000 0.836 26 E CB 1.514 30.899 29.700 -0.525 0.000 1.068 26 E HN 0.513 nan 8.360 nan 0.000 0.401 27 V N 5.307 125.083 119.914 -0.231 0.000 2.409 27 V HA 0.347 4.465 4.120 -0.003 0.000 0.290 27 V C -0.522 175.587 176.094 0.024 0.000 1.017 27 V CA -0.748 61.536 62.300 -0.026 0.000 0.841 27 V CB 1.447 33.331 31.823 0.102 0.000 1.003 27 V HN 0.761 nan 8.190 nan 0.000 0.426 28 D N 1.766 122.172 120.400 0.010 0.000 2.732 28 D HA 0.317 4.956 4.640 -0.003 0.000 0.292 28 D C 1.058 177.245 176.300 -0.189 0.000 1.135 28 D CA -0.281 53.706 54.000 -0.021 0.000 1.071 28 D CB 2.166 42.965 40.800 -0.002 0.000 1.457 28 D HN 0.596 nan 8.370 nan 0.000 0.547 29 E N -0.306 119.653 120.200 -0.401 0.000 2.152 29 E HA -0.122 4.227 4.350 -0.003 0.000 0.192 29 E C 0.324 176.854 176.600 -0.117 0.000 0.983 29 E CA 1.420 57.525 56.400 -0.491 0.000 0.818 29 E CB 0.085 29.477 29.700 -0.512 0.000 0.758 29 E HN 0.392 nan 8.360 nan 0.000 0.467 30 D N -1.490 118.874 120.400 -0.060 0.000 2.480 30 D HA 0.002 4.641 4.640 -0.003 0.000 0.243 30 D C 0.705 177.008 176.300 0.006 0.000 1.120 30 D CA 0.706 54.700 54.000 -0.009 0.000 0.835 30 D CB 0.277 41.082 40.800 0.007 0.000 1.204 30 D HN 0.072 nan 8.370 nan 0.000 0.513 31 T N -0.829 113.731 114.554 0.009 0.000 6.386 31 T HA -0.301 4.047 4.350 -0.003 0.000 0.278 31 T C 1.129 175.886 174.700 0.096 0.000 2.163 31 T CA 1.577 63.699 62.100 0.037 0.000 3.541 31 T CB -2.109 66.756 68.868 -0.005 0.000 1.383 31 T HN 0.357 nan 8.240 nan 0.000 1.186 32 S N 0.071 115.813 115.700 0.071 0.000 2.356 32 S HA 0.002 4.471 4.470 -0.003 0.000 0.223 32 S C 2.405 177.064 174.600 0.098 0.000 1.032 32 S CA 1.882 60.127 58.200 0.076 0.000 1.005 32 S CB -0.531 62.699 63.200 0.051 0.000 0.867 32 S HN 0.963 nan 8.310 nan 0.000 0.449 33 A N 0.140 123.020 122.820 0.099 0.000 1.902 33 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 33 A C 2.082 179.754 177.584 0.146 0.000 1.181 33 A CA 1.699 53.798 52.037 0.102 0.000 0.623 33 A CB -1.338 17.718 19.000 0.093 0.000 0.818 33 A HN 0.803 nan 8.150 nan 0.000 0.443 34 Y N 1.223 121.567 120.300 0.074 0.000 2.165 34 Y HA -0.248 4.300 4.550 -0.003 0.000 0.286 34 Y C 1.915 177.936 175.900 0.202 0.000 1.155 34 Y CA 2.048 60.227 58.100 0.131 0.000 1.164 34 Y CB -0.199 38.283 38.460 0.036 0.000 0.978 34 Y HN 0.356 nan 8.280 nan 0.000 0.513 35 D N 0.065 120.635 120.400 0.283 0.000 2.104 35 D HA -0.212 4.426 4.640 -0.003 0.000 0.194 35 D C 2.307 178.645 176.300 0.063 0.000 0.994 35 D CA 1.806 55.925 54.000 0.198 0.000 0.830 35 D CB -0.312 40.586 40.800 0.164 0.000 0.959 35 D HN 0.492 nan 8.370 nan 0.000 0.452 36 R N 0.292 120.812 120.500 0.033 0.000 2.173 36 R HA 0.015 4.353 4.340 -0.003 0.000 0.208 36 R C -0.506 175.743 176.300 -0.085 0.000 1.035 36 R CA 0.686 56.776 56.100 -0.015 0.000 1.004 36 R CB 0.450 30.752 30.300 0.004 0.000 0.917 36 R HN -0.075 nan 8.270 nan 0.000 0.462 37 D N 1.047 121.392 120.400 -0.091 0.000 2.890 37 D HA 0.281 4.919 4.640 -0.003 0.000 0.233 37 D C -1.225 174.996 176.300 -0.132 0.000 1.306 37 D CA -0.288 53.622 54.000 -0.149 0.000 0.929 37 D CB 1.383 42.156 40.800 -0.044 0.000 1.512 37 D HN 0.389 nan 8.370 nan 0.000 0.568 38 H N 0.442 119.398 119.070 -0.191 0.000 3.017 38 H HA 0.456 5.011 4.556 -0.003 0.000 0.346 38 H C -0.429 174.798 175.328 -0.167 0.000 1.286 38 H CA -0.847 55.101 56.048 -0.166 0.000 1.120 38 H CB 0.870 30.360 29.762 -0.454 0.000 1.860 38 H HN 0.189 nan 8.280 nan 0.000 0.542 39 I N 1.737 122.265 120.570 -0.070 0.000 2.683 39 I HA 0.086 4.255 4.170 -0.003 0.000 0.286 39 I C 1.132 177.208 176.117 -0.068 0.000 1.175 39 I CA -0.024 61.046 61.300 -0.384 0.000 1.429 39 I CB 0.630 38.011 38.000 -1.032 0.000 1.371 39 I HN 0.680 nan 8.210 nan 0.000 0.569 40 A N 5.281 128.040 122.820 -0.101 0.000 2.566 40 A HA 0.322 4.640 4.320 -0.003 0.000 0.245 40 A C 1.361 178.975 177.584 0.051 0.000 1.056 40 A CA 0.552 52.602 52.037 0.022 0.000 0.757 40 A CB -0.532 18.477 19.000 0.015 0.000 0.979 40 A HN 1.301 nan 8.150 nan 0.000 0.508 41 G N 0.886 109.792 108.800 0.176 0.000 2.155 41 G HA2 0.121 4.080 3.960 -0.003 0.000 0.257 41 G HA3 0.121 4.080 3.960 -0.003 0.000 0.257 41 G C 0.549 175.557 174.900 0.181 0.000 0.983 41 G CA 0.643 45.849 45.100 0.178 0.000 0.676 41 G HN 2.212 nan 8.290 nan 0.000 0.528 42 A N -0.489 122.447 122.820 0.193 0.000 2.322 42 A HA 0.824 5.143 4.320 -0.003 0.000 0.269 42 A C 0.474 178.192 177.584 0.224 0.000 1.094 42 A CA 0.178 52.380 52.037 0.275 0.000 0.807 42 A CB 0.444 19.699 19.000 0.426 0.000 1.047 42 A HN 1.527 nan 8.150 nan 0.000 0.487 43 I N -1.073 119.581 120.570 0.139 0.000 2.982 43 I HA 0.723 4.891 4.170 -0.003 0.000 0.312 43 I C -0.151 175.764 176.117 -0.336 0.000 1.041 43 I CA -1.059 60.198 61.300 -0.071 0.000 1.053 43 I CB 1.705 39.676 38.000 -0.047 0.000 1.248 43 I HN 0.665 nan 8.210 nan 0.000 0.471 44 K N 2.035 122.060 120.400 -0.625 0.000 2.259 44 K HA 0.767 5.086 4.320 -0.003 0.000 0.252 44 K C -1.571 174.833 176.600 -0.326 0.000 0.936 44 K CA -0.755 55.121 56.287 -0.684 0.000 0.810 44 K CB 1.983 33.777 32.500 -1.176 0.000 1.143 44 K HN 0.404 nan 8.250 nan 0.000 0.427 45 L N 2.391 123.492 121.223 -0.203 0.000 2.319 45 L HA 0.244 4.583 4.340 -0.003 0.000 0.281 45 L C -0.802 176.042 176.870 -0.043 0.000 1.005 45 L CA -0.267 54.524 54.840 -0.082 0.000 0.828 45 L CB 1.417 43.495 42.059 0.032 0.000 1.227 45 L HN 0.782 nan 8.230 nan 0.000 0.415 46 D N 1.956 122.324 120.400 -0.053 0.000 2.338 46 D HA -0.085 4.554 4.640 -0.003 0.000 0.255 46 D C 0.666 176.988 176.300 0.036 0.000 1.237 46 D CA -0.110 53.879 54.000 -0.018 0.000 0.883 46 D CB 0.743 41.515 40.800 -0.046 0.000 1.087 46 D HN 0.607 nan 8.370 nan 0.000 0.485 47 W N 5.854 127.089 121.300 -0.110 0.000 2.358 47 W HA -0.118 4.540 4.660 -0.003 0.000 0.303 47 W C 1.979 178.453 176.519 -0.076 0.000 1.208 47 W CA 0.979 58.276 57.345 -0.080 0.000 1.274 47 W CB 0.210 29.544 29.460 -0.210 0.000 1.138 47 W HN 0.435 nan 8.180 nan 0.000 0.515 48 R N -0.884 119.591 120.500 -0.041 0.000 2.057 48 R HA -0.093 4.245 4.340 -0.003 0.000 0.229 48 R C 2.313 178.486 176.300 -0.212 0.000 1.136 48 R CA 2.282 58.264 56.100 -0.196 0.000 0.952 48 R CB -1.021 29.283 30.300 0.006 0.000 0.848 48 R HN 0.304 nan 8.270 nan 0.000 0.430 49 T N -2.048 112.434 114.554 -0.121 0.000 3.051 49 T HA 0.052 4.401 4.350 -0.003 0.000 0.255 49 T C 1.143 175.773 174.700 -0.115 0.000 1.085 49 T CA 0.522 62.558 62.100 -0.106 0.000 1.109 49 T CB 0.217 69.045 68.868 -0.066 0.000 0.921 49 T HN -0.014 nan 8.240 nan 0.000 0.488 50 D N 0.970 121.299 120.400 -0.118 0.000 2.262 50 D HA 0.253 4.891 4.640 -0.003 0.000 0.212 50 D C 1.742 177.964 176.300 -0.131 0.000 0.964 50 D CA 0.530 54.464 54.000 -0.111 0.000 0.875 50 D CB 0.307 41.055 40.800 -0.087 0.000 0.996 50 D HN 0.351 nan 8.370 nan 0.000 0.497 51 L N 0.162 121.273 121.223 -0.187 0.000 2.664 51 L HA 0.137 4.475 4.340 -0.003 0.000 0.233 51 L C 0.035 176.698 176.870 -0.344 0.000 1.113 51 L CA 0.089 54.797 54.840 -0.220 0.000 0.896 51 L CB 0.518 42.509 42.059 -0.114 0.000 1.163 51 L HN -0.238 nan 8.230 nan 0.000 0.497 52 Q N 0.530 120.103 119.800 -0.378 0.000 2.282 52 Q HA 0.199 4.538 4.340 -0.003 0.000 0.260 52 Q C -0.700 175.183 176.000 -0.194 0.000 0.964 52 Q CA -0.432 55.174 55.803 -0.328 0.000 0.880 52 Q CB 1.778 30.246 28.738 -0.449 0.000 1.286 52 Q HN 0.015 nan 8.270 nan 0.000 0.445 53 D N 2.685 122.998 120.400 -0.145 0.000 2.472 53 D HA -0.028 4.610 4.640 -0.003 0.000 0.237 53 D C -1.469 174.772 176.300 -0.098 0.000 1.141 53 D CA -0.977 52.954 54.000 -0.114 0.000 0.875 53 D CB 1.149 41.886 40.800 -0.104 0.000 1.192 53 D HN 0.187 nan 8.370 nan 0.000 0.450 54 P HA -0.069 nan 4.420 nan 0.000 0.219 54 P C 1.071 178.340 177.300 -0.052 0.000 1.150 54 P CA 0.533 63.592 63.100 -0.067 0.000 0.814 54 P CB 0.434 32.098 31.700 -0.060 0.000 0.787 55 V N -1.977 117.907 119.914 -0.050 0.000 2.948 55 V HA 0.097 4.216 4.120 -0.003 0.000 0.234 55 V C 0.869 176.942 176.094 -0.034 0.000 1.205 55 V CA 0.502 62.780 62.300 -0.038 0.000 1.234 55 V CB -0.485 31.316 31.823 -0.036 0.000 1.020 55 V HN -0.059 nan 8.190 nan 0.000 0.491 56 K N 1.525 121.899 120.400 -0.042 0.000 2.154 56 K HA 0.323 4.642 4.320 -0.003 0.000 0.264 56 K C 0.032 176.615 176.600 -0.028 0.000 1.008 56 K CA -0.702 55.564 56.287 -0.035 0.000 0.937 56 K CB 0.941 33.413 32.500 -0.046 0.000 1.002 56 K HN -0.016 nan 8.250 nan 0.000 0.469 57 R N 2.883 123.380 120.500 -0.006 0.000 3.206 57 R HA 0.007 4.346 4.340 -0.003 0.000 0.209 57 R C -0.982 175.335 176.300 0.028 0.000 1.632 57 R CA 0.664 56.775 56.100 0.019 0.000 1.234 57 R CB -1.097 29.227 30.300 0.040 0.000 1.270 57 R HN 0.629 nan 8.270 nan 0.000 0.665 58 D N 1.560 121.958 120.400 -0.003 0.000 2.653 58 D HA 0.142 4.780 4.640 -0.003 0.000 0.258 58 D C -0.690 175.577 176.300 -0.054 0.000 1.252 58 D CA -0.536 53.438 54.000 -0.043 0.000 0.777 58 D CB 0.921 41.631 40.800 -0.149 0.000 1.339 58 D HN 0.067 nan 8.370 nan 0.000 0.422 59 F N -0.111 119.772 119.950 -0.112 0.000 2.364 59 F HA 0.643 5.168 4.527 -0.003 0.000 0.316 59 F C 0.817 176.492 175.800 -0.209 0.000 1.133 59 F CA -1.066 56.769 58.000 -0.275 0.000 1.051 59 F CB -0.539 38.140 39.000 -0.535 0.000 1.342 59 F HN 0.053 nan 8.300 nan 0.000 0.507 60 V N -0.166 119.700 119.914 -0.080 0.000 2.963 60 V HA 0.241 4.359 4.120 -0.003 0.000 0.306 60 V C -0.296 175.755 176.094 -0.072 0.000 1.077 60 V CA -0.974 61.272 62.300 -0.090 0.000 1.124 60 V CB 0.216 32.011 31.823 -0.046 0.000 0.987 60 V HN 0.894 nan 8.190 nan 0.000 0.487 61 D N 2.769 123.107 120.400 -0.104 0.000 2.387 61 D HA 0.532 5.171 4.640 -0.003 0.000 0.251 61 D C 1.107 177.253 176.300 -0.257 0.000 1.141 61 D CA -0.104 53.843 54.000 -0.088 0.000 0.987 61 D CB 1.272 42.020 40.800 -0.085 0.000 1.116 61 D HN 0.727 nan 8.370 nan 0.000 0.491 62 A N 0.136 122.761 122.820 -0.325 0.000 1.903 62 A HA -0.338 3.980 4.320 -0.003 0.000 0.219 62 A C 2.077 179.506 177.584 -0.258 0.000 1.191 62 A CA 2.753 54.454 52.037 -0.559 0.000 0.638 62 A CB -1.228 17.663 19.000 -0.182 0.000 0.823 62 A HN 0.724 nan 8.150 nan 0.000 0.451 63 Q N -1.256 118.461 119.800 -0.138 0.000 2.050 63 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 63 Q C 2.251 178.201 176.000 -0.084 0.000 0.980 63 Q CA 2.141 57.895 55.803 -0.083 0.000 0.840 63 Q CB -0.306 28.393 28.738 -0.064 0.000 0.898 63 Q HN 0.577 nan 8.270 nan 0.000 0.424 64 Q N -0.844 118.898 119.800 -0.097 0.000 2.167 64 Q HA -0.093 4.246 4.340 -0.003 0.000 0.202 64 Q C 1.779 177.720 176.000 -0.099 0.000 0.970 64 Q CA 1.005 56.753 55.803 -0.091 0.000 0.855 64 Q CB -0.313 28.372 28.738 -0.088 0.000 0.911 64 Q HN 0.494 nan 8.270 nan 0.000 0.438 65 F N 0.777 120.541 119.950 -0.310 0.000 2.134 65 F HA -0.171 4.354 4.527 -0.003 0.000 0.299 65 F C 2.258 177.892 175.800 -0.278 0.000 1.097 65 F CA 1.457 59.236 58.000 -0.368 0.000 1.264 65 F CB -0.169 38.435 39.000 -0.660 0.000 1.001 65 F HN -0.031 nan 8.300 nan 0.000 0.479 66 S N 0.157 115.797 115.700 -0.100 0.000 2.382 66 S HA -0.162 4.306 4.470 -0.003 0.000 0.228 66 S C 2.030 176.571 174.600 -0.098 0.000 1.027 66 S CA 0.934 59.121 58.200 -0.021 0.000 0.991 66 S CB -0.256 62.984 63.200 0.066 0.000 0.823 66 S HN 0.277 nan 8.310 nan 0.000 0.469 67 K N 1.249 121.581 120.400 -0.114 0.000 2.026 67 K HA 0.008 4.326 4.320 -0.003 0.000 0.208 67 K C 2.101 178.606 176.600 -0.158 0.000 1.048 67 K CA 0.706 56.929 56.287 -0.107 0.000 0.929 67 K CB -0.794 31.650 32.500 -0.092 0.000 0.713 67 K HN 0.295 nan 8.250 nan 0.000 0.439 68 L N 0.939 122.022 121.223 -0.234 0.000 1.970 68 L HA -0.211 4.128 4.340 -0.003 0.000 0.212 68 L C 2.273 178.953 176.870 -0.317 0.000 1.071 68 L CA 1.540 56.219 54.840 -0.269 0.000 0.751 68 L CB -0.565 41.301 42.059 -0.322 0.000 0.889 68 L HN 0.095 nan 8.230 nan 0.000 0.432 69 L N -0.123 120.794 121.223 -0.509 0.000 2.083 69 L HA -0.178 4.161 4.340 -0.003 0.000 0.209 69 L C 2.749 179.477 176.870 -0.236 0.000 1.083 69 L CA 1.496 56.026 54.840 -0.516 0.000 0.752 69 L CB -0.893 40.541 42.059 -1.041 0.000 0.899 69 L HN 0.181 nan 8.230 nan 0.000 0.433 70 S N -0.922 114.694 115.700 -0.141 0.000 2.368 70 S HA -0.178 4.291 4.470 -0.003 0.000 0.224 70 S C 1.858 176.430 174.600 -0.046 0.000 1.029 70 S CA 1.131 59.312 58.200 -0.031 0.000 0.988 70 S CB -0.185 63.015 63.200 -0.000 0.000 0.838 70 S HN 0.501 nan 8.310 nan 0.000 0.462 71 E N 0.337 120.490 120.200 -0.078 0.000 2.153 71 E HA -0.086 4.262 4.350 -0.003 0.000 0.194 71 E C 1.946 178.510 176.600 -0.060 0.000 0.988 71 E CA 0.776 57.137 56.400 -0.064 0.000 0.811 71 E CB 0.010 29.663 29.700 -0.078 0.000 0.746 71 E HN 0.076 nan 8.360 nan 0.000 0.466 72 R N -0.893 119.557 120.500 -0.083 0.000 2.317 72 R HA 0.095 4.433 4.340 -0.003 0.000 0.208 72 R C 0.849 177.129 176.300 -0.032 0.000 0.914 72 R CA 0.697 56.755 56.100 -0.070 0.000 1.060 72 R CB 0.532 30.770 30.300 -0.104 0.000 1.015 72 R HN 0.258 nan 8.270 nan 0.000 0.498 73 G N 0.201 108.991 108.800 -0.017 0.000 2.132 73 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.234 73 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.234 73 G C -0.165 174.767 174.900 0.053 0.000 0.989 73 G CA -0.106 45.009 45.100 0.024 0.000 0.676 73 G HN 0.175 nan 8.290 nan 0.000 0.522 74 I N 1.438 122.029 120.570 0.035 0.000 2.365 74 I HA 0.653 4.822 4.170 -0.003 0.000 0.291 74 I C 0.780 177.038 176.117 0.236 0.000 1.004 74 I CA 0.261 61.619 61.300 0.096 0.000 1.311 74 I CB 1.647 39.655 38.000 0.012 0.000 1.401 74 I HN 0.378 nan 8.210 nan 0.000 0.491 75 A N 5.015 128.022 122.820 0.312 0.000 2.299 75 A HA 0.468 4.787 4.320 -0.003 0.000 0.332 75 A C 0.889 178.760 177.584 0.478 0.000 1.131 75 A CA -0.621 51.628 52.037 0.353 0.000 0.844 75 A CB 0.591 19.703 19.000 0.186 0.000 1.251 75 A HN 0.769 nan 8.150 nan 0.000 0.486 76 N N -0.208 118.606 118.700 0.190 0.000 2.223 76 N HA -0.120 4.618 4.740 -0.003 0.000 0.185 76 N C 0.457 175.963 175.510 -0.007 0.000 1.016 76 N CA 1.088 54.132 53.050 -0.010 0.000 0.863 76 N CB 0.223 38.532 38.487 -0.296 0.000 0.983 76 N HN 0.599 nan 8.380 nan 0.000 0.429 77 E N 0.838 121.073 120.200 0.058 0.000 2.479 77 E HA 0.057 4.405 4.350 -0.003 0.000 0.193 77 E C -0.433 176.243 176.600 0.127 0.000 1.049 77 E CA 0.035 56.464 56.400 0.047 0.000 0.870 77 E CB -0.016 29.705 29.700 0.036 0.000 0.944 77 E HN 0.240 nan 8.360 nan 0.000 0.492 78 D N 1.285 121.817 120.400 0.220 0.000 2.443 78 D HA 0.019 4.658 4.640 -0.003 0.000 0.239 78 D C -0.092 176.380 176.300 0.286 0.000 1.136 78 D CA 0.603 54.744 54.000 0.236 0.000 0.879 78 D CB 0.778 41.728 40.800 0.251 0.000 1.195 78 D HN -0.223 nan 8.370 nan 0.000 0.443 79 T N 1.513 116.186 114.554 0.197 0.000 2.749 79 T HA 0.308 4.656 4.350 -0.003 0.000 0.295 79 T C 0.119 174.867 174.700 0.081 0.000 0.936 79 T CA -0.557 61.645 62.100 0.170 0.000 1.060 79 T CB 0.756 69.707 68.868 0.137 0.000 0.904 79 T HN -0.029 nan 8.240 nan 0.000 0.500 80 V N 5.624 125.552 119.914 0.023 0.000 2.394 80 V HA 0.408 4.526 4.120 -0.003 0.000 0.282 80 V C -0.135 175.841 176.094 -0.197 0.000 1.031 80 V CA -0.871 61.341 62.300 -0.147 0.000 0.881 80 V CB 1.272 32.867 31.823 -0.380 0.000 0.982 80 V HN 0.703 nan 8.190 nan 0.000 0.451 81 I N 6.336 126.753 120.570 -0.255 0.000 2.354 81 I HA 0.431 4.599 4.170 -0.003 0.000 0.286 81 I C -0.250 175.840 176.117 -0.045 0.000 1.007 81 I CA -0.431 60.723 61.300 -0.244 0.000 1.167 81 I CB 1.298 38.900 38.000 -0.664 0.000 1.320 81 I HN 0.398 nan 8.210 nan 0.000 0.458 82 L N 8.023 129.249 121.223 0.005 0.000 2.289 82 L HA 0.480 4.818 4.340 -0.003 0.000 0.285 82 L C -0.564 176.416 176.870 0.183 0.000 1.049 82 L CA -0.701 54.171 54.840 0.053 0.000 0.804 82 L CB 1.091 43.149 42.059 -0.002 0.000 1.195 82 L HN 0.548 nan 8.230 nan 0.000 0.428 83 Y N 1.266 121.597 120.300 0.050 0.000 2.625 83 Y HA 0.948 5.497 4.550 -0.003 0.000 0.338 83 Y C -0.416 175.519 175.900 0.058 0.000 1.123 83 Y CA -1.018 57.113 58.100 0.051 0.000 1.046 83 Y CB 1.920 40.408 38.460 0.047 0.000 1.299 83 Y HN 0.591 nan 8.280 nan 0.000 0.464 84 G N -0.319 108.519 108.800 0.063 0.000 2.466 84 G HA2 0.496 4.455 3.960 -0.003 0.000 0.291 84 G HA3 0.496 4.455 3.960 -0.003 0.000 0.291 84 G C -0.760 174.176 174.900 0.061 0.000 1.460 84 G CA -0.281 44.804 45.100 -0.025 0.000 0.791 84 G HN 1.171 nan 8.290 nan 0.000 0.505 85 G N -1.021 107.801 108.800 0.037 0.000 2.514 85 G HA2 0.376 4.334 3.960 -0.003 0.000 0.245 85 G HA3 0.376 4.334 3.960 -0.003 0.000 0.245 85 G C 0.528 175.372 174.900 -0.093 0.000 1.488 85 G CA 0.267 45.367 45.100 -0.001 0.000 1.063 85 G HN 1.156 nan 8.290 nan 0.000 0.557 86 N N 0.976 119.571 118.700 -0.174 0.000 2.699 86 N HA -0.190 4.548 4.740 -0.003 0.000 0.256 86 N C 0.094 175.119 175.510 -0.808 0.000 0.993 86 N CA 1.055 53.852 53.050 -0.422 0.000 0.759 86 N CB -0.744 37.642 38.487 -0.168 0.000 0.906 86 N HN 0.633 nan 8.380 nan 0.000 0.541 87 N N -0.496 117.831 118.700 -0.623 0.000 2.708 87 N HA -0.254 4.485 4.740 -0.003 0.000 0.251 87 N C 0.388 175.638 175.510 -0.434 0.000 1.123 87 N CA 1.342 54.015 53.050 -0.629 0.000 0.739 87 N CB -1.027 36.804 38.487 -1.093 0.000 1.113 87 N HN 0.671 nan 8.380 nan 0.000 0.561 88 N N -2.413 116.149 118.700 -0.230 0.000 2.900 88 N HA -0.198 4.540 4.740 -0.003 0.000 0.240 88 N C 0.831 176.354 175.510 0.022 0.000 0.953 88 N CA 1.448 54.472 53.050 -0.044 0.000 0.950 88 N CB -1.230 37.259 38.487 0.004 0.000 1.102 88 N HN 0.453 nan 8.380 nan 0.000 0.593 89 W N 0.044 121.163 121.300 -0.302 0.000 2.317 89 W HA -0.070 4.589 4.660 -0.002 0.000 0.318 89 W C 1.994 178.218 176.519 -0.493 0.000 1.227 89 W CA 1.169 58.186 57.345 -0.547 0.000 1.269 89 W CB -1.366 27.501 29.460 -0.989 0.000 1.155 89 W HN 0.243 nan 8.180 nan 0.000 0.484 90 F N -0.118 119.843 119.950 0.018 0.000 2.367 90 F HA 0.053 4.578 4.527 -0.003 0.000 0.298 90 F C 2.429 178.254 175.800 0.041 0.000 1.094 90 F CA 1.186 59.132 58.000 -0.091 0.000 1.409 90 F CB -1.328 37.522 39.000 -0.249 0.000 1.064 90 F HN -0.164 nan 8.300 nan 0.000 0.528 91 A N 0.063 122.990 122.820 0.177 0.000 1.972 91 A HA -0.022 4.296 4.320 -0.003 0.000 0.219 91 A C 2.408 180.066 177.584 0.124 0.000 1.169 91 A CA 1.611 53.724 52.037 0.126 0.000 0.635 91 A CB -1.080 17.956 19.000 0.059 0.000 0.810 91 A HN 0.277 nan 8.150 nan 0.000 0.446 92 A N -1.807 121.052 122.820 0.065 0.000 1.929 92 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 92 A C 2.097 179.776 177.584 0.158 0.000 1.176 92 A CA 1.369 53.429 52.037 0.039 0.000 0.628 92 A CB -0.674 18.293 19.000 -0.055 0.000 0.816 92 A HN 0.517 nan 8.150 nan 0.000 0.444 93 Y N 0.465 120.737 120.300 -0.047 0.000 2.114 93 Y HA -0.134 4.414 4.550 -0.003 0.000 0.284 93 Y C 2.898 178.604 175.900 -0.323 0.000 1.143 93 Y CA 0.655 58.639 58.100 -0.195 0.000 1.135 93 Y CB -0.975 37.414 38.460 -0.119 0.000 0.980 93 Y HN 0.331 nan 8.280 nan 0.000 0.499 94 A N -0.643 122.291 122.820 0.190 0.000 1.873 94 A HA -0.328 3.991 4.320 -0.003 0.000 0.218 94 A C 2.215 180.058 177.584 0.433 0.000 1.193 94 A CA 2.026 54.269 52.037 0.344 0.000 0.629 94 A CB -1.758 17.499 19.000 0.429 0.000 0.826 94 A HN 0.633 nan 8.150 nan 0.000 0.447 95 Y N -1.422 119.002 120.300 0.207 0.000 2.151 95 Y HA -0.280 4.268 4.550 -0.003 0.000 0.284 95 Y C 2.154 178.233 175.900 0.298 0.000 1.166 95 Y CA 2.192 60.418 58.100 0.211 0.000 1.163 95 Y CB -0.526 38.027 38.460 0.154 0.000 0.974 95 Y HN 0.539 nan 8.280 nan 0.000 0.511 96 W N -0.191 121.187 121.300 0.131 0.000 2.388 96 W HA -0.249 4.409 4.660 -0.003 0.000 0.294 96 W C 1.716 178.121 176.519 -0.191 0.000 1.212 96 W CA 2.064 59.288 57.345 -0.201 0.000 1.271 96 W CB -0.795 28.393 29.460 -0.452 0.000 1.126 96 W HN 0.164 nan 8.180 nan 0.000 0.535 97 Y N -0.646 119.597 120.300 -0.094 0.000 2.145 97 Y HA -0.181 4.368 4.550 -0.003 0.000 0.286 97 Y C 2.278 177.926 175.900 -0.419 0.000 1.145 97 Y CA 1.322 59.164 58.100 -0.429 0.000 1.148 97 Y CB -1.862 36.517 38.460 -0.136 0.000 0.981 97 Y HN -0.108 nan 8.280 nan 0.000 0.507 98 F N 0.717 120.647 119.950 -0.033 0.000 2.043 98 F HA -0.289 4.236 4.527 -0.003 0.000 0.297 98 F C 2.267 178.011 175.800 -0.092 0.000 1.121 98 F CA 1.786 59.798 58.000 0.021 0.000 1.199 98 F CB -0.489 38.510 39.000 -0.002 0.000 0.968 98 F HN -0.100 nan 8.300 nan 0.000 0.478 99 K N 0.231 120.603 120.400 -0.046 0.000 2.044 99 K HA -0.202 4.117 4.320 -0.003 0.000 0.210 99 K C 2.127 178.612 176.600 -0.191 0.000 1.049 99 K CA 1.234 57.468 56.287 -0.088 0.000 0.927 99 K CB -1.371 31.093 32.500 -0.060 0.000 0.713 99 K HN 0.283 nan 8.250 nan 0.000 0.443 100 L N 0.071 121.005 121.223 -0.483 0.000 2.081 100 L HA -0.196 4.142 4.340 -0.003 0.000 0.212 100 L C 1.357 177.891 176.870 -0.560 0.000 1.080 100 L CA 1.633 56.076 54.840 -0.662 0.000 0.754 100 L CB -0.215 41.181 42.059 -1.104 0.000 0.893 100 L HN 0.141 nan 8.230 nan 0.000 0.433 101 Y N -0.152 119.980 120.300 -0.280 0.000 2.532 101 Y HA 0.415 4.963 4.550 -0.003 0.000 0.283 101 Y C 1.612 177.507 175.900 -0.007 0.000 1.181 101 Y CA -0.208 57.770 58.100 -0.203 0.000 1.256 101 Y CB -0.031 38.161 38.460 -0.446 0.000 1.112 101 Y HN 0.218 nan 8.280 nan 0.000 0.521 102 G N -0.295 108.575 108.800 0.117 0.000 2.143 102 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.249 102 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.249 102 G C -0.068 174.943 174.900 0.186 0.000 0.981 102 G CA -0.004 45.171 45.100 0.125 0.000 0.665 102 G HN 0.563 nan 8.290 nan 0.000 0.528 103 H N 0.786 119.984 119.070 0.214 0.000 2.878 103 H HA 0.461 5.015 4.556 -0.003 0.000 0.290 103 H C 1.488 176.928 175.328 0.187 0.000 1.065 103 H CA 0.521 56.745 56.048 0.293 0.000 1.477 103 H CB 0.533 30.624 29.762 0.548 0.000 1.484 103 H HN 0.387 nan 8.280 nan 0.000 0.504 104 E N 3.659 123.878 120.200 0.032 0.000 2.015 104 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 104 E C 0.082 176.782 176.600 0.166 0.000 0.991 104 E CA 0.906 57.353 56.400 0.077 0.000 0.802 104 E CB 0.225 29.930 29.700 0.008 0.000 0.759 104 E HN 0.545 nan 8.360 nan 0.000 0.447 105 K N 1.559 122.071 120.400 0.187 0.000 2.150 105 K HA 0.197 4.516 4.320 -0.003 0.000 0.261 105 K C -1.182 175.601 176.600 0.304 0.000 1.127 105 K CA -0.210 56.207 56.287 0.217 0.000 0.989 105 K CB 0.841 33.435 32.500 0.157 0.000 1.475 105 K HN -0.083 nan 8.250 nan 0.000 0.391 106 V N 1.760 121.809 119.914 0.226 0.000 2.709 106 V HA 0.460 4.578 4.120 -0.003 0.000 0.308 106 V C -0.613 175.640 176.094 0.266 0.000 1.062 106 V CA -1.164 61.205 62.300 0.115 0.000 0.901 106 V CB 1.870 33.654 31.823 -0.065 0.000 1.003 106 V HN 0.461 nan 8.190 nan 0.000 0.425 107 K N 2.941 123.440 120.400 0.165 0.000 2.477 107 K HA 0.770 5.088 4.320 -0.003 0.000 0.255 107 K C -1.539 175.098 176.600 0.062 0.000 0.952 107 K CA -0.654 55.721 56.287 0.147 0.000 0.826 107 K CB 2.093 34.572 32.500 -0.034 0.000 1.331 107 K HN 0.441 nan 8.250 nan 0.000 0.437 108 L N 1.916 123.113 121.223 -0.043 0.000 2.312 108 L HA 0.384 4.722 4.340 -0.003 0.000 0.281 108 L C -0.915 175.964 176.870 0.015 0.000 1.070 108 L CA -0.665 54.113 54.840 -0.104 0.000 0.805 108 L CB 0.951 42.766 42.059 -0.406 0.000 1.174 108 L HN 0.505 nan 8.230 nan 0.000 0.434 109 L N 3.859 125.140 121.223 0.097 0.000 2.385 109 L HA 0.187 4.526 4.340 -0.003 0.000 0.281 109 L C -0.177 176.794 176.870 0.169 0.000 1.106 109 L CA -0.017 54.928 54.840 0.174 0.000 0.856 109 L CB -0.142 42.067 42.059 0.251 0.000 1.186 109 L HN 0.503 nan 8.230 nan 0.000 0.453 110 D N 4.160 124.669 120.400 0.181 0.000 2.412 110 D HA 0.380 5.019 4.640 -0.003 0.000 0.257 110 D C 1.195 177.581 176.300 0.143 0.000 1.217 110 D CA 1.515 55.635 54.000 0.200 0.000 0.897 110 D CB 0.535 41.467 40.800 0.221 0.000 1.132 110 D HN 0.864 nan 8.370 nan 0.000 0.493 111 G N 2.416 111.255 108.800 0.064 0.000 2.195 111 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.246 111 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.246 111 G C 0.993 175.943 174.900 0.083 0.000 0.984 111 G CA 0.309 45.438 45.100 0.048 0.000 0.633 111 G HN 1.334 nan 8.290 nan 0.000 0.525 112 G N 0.014 108.888 108.800 0.124 0.000 2.582 112 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.300 112 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.300 112 G C 0.960 175.987 174.900 0.213 0.000 1.300 112 G CA 1.674 46.880 45.100 0.177 0.000 0.959 112 G HN 1.336 nan 8.290 nan 0.000 0.548 113 R N 0.264 120.907 120.500 0.239 0.000 2.105 113 R HA -0.078 4.261 4.340 -0.003 0.000 0.239 113 R C 2.629 179.042 176.300 0.188 0.000 1.135 113 R CA 2.030 58.269 56.100 0.232 0.000 0.967 113 R CB -0.369 30.069 30.300 0.231 0.000 0.861 113 R HN 0.580 nan 8.270 nan 0.000 0.442 114 K N 0.530 121.000 120.400 0.115 0.000 2.032 114 K HA -0.224 4.094 4.320 -0.003 0.000 0.209 114 K C 2.013 178.670 176.600 0.095 0.000 1.048 114 K CA 1.788 58.121 56.287 0.076 0.000 0.927 114 K CB -0.057 32.454 32.500 0.019 0.000 0.712 114 K HN -0.072 nan 8.250 nan 0.000 0.441 115 K N 0.743 121.209 120.400 0.111 0.000 2.057 115 K HA -0.171 4.147 4.320 -0.003 0.000 0.207 115 K C 1.826 178.506 176.600 0.134 0.000 1.049 115 K CA 1.358 57.707 56.287 0.102 0.000 0.931 115 K CB -0.598 31.966 32.500 0.107 0.000 0.714 115 K HN 0.381 nan 8.250 nan 0.000 0.440 116 W N 1.742 123.041 121.300 -0.003 0.000 2.333 116 W HA -0.245 4.414 4.660 -0.003 0.000 0.316 116 W C 1.384 177.886 176.519 -0.028 0.000 1.215 116 W CA 2.216 59.544 57.345 -0.028 0.000 1.278 116 W CB -0.176 29.247 29.460 -0.062 0.000 1.154 116 W HN 0.242 nan 8.180 nan 0.000 0.486 117 E N 0.319 120.652 120.200 0.222 0.000 2.072 117 E HA -0.217 4.131 4.350 -0.003 0.000 0.191 117 E C 2.310 178.915 176.600 0.008 0.000 0.985 117 E CA 1.448 57.910 56.400 0.103 0.000 0.801 117 E CB -0.664 29.110 29.700 0.123 0.000 0.750 117 E HN 0.278 nan 8.360 nan 0.000 0.452 118 L N 1.225 122.457 121.223 0.015 0.000 2.042 118 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 118 L C 1.837 178.675 176.870 -0.054 0.000 1.076 118 L CA 1.097 55.929 54.840 -0.014 0.000 0.749 118 L CB -0.304 41.754 42.059 -0.003 0.000 0.893 118 L HN 0.090 nan 8.230 nan 0.000 0.432 119 D N -0.174 120.171 120.400 -0.091 0.000 2.219 119 D HA -0.059 4.579 4.640 -0.003 0.000 0.205 119 D C 1.653 177.846 176.300 -0.179 0.000 0.970 119 D CA 1.302 55.212 54.000 -0.150 0.000 0.851 119 D CB -0.099 40.566 40.800 -0.225 0.000 0.943 119 D HN 0.421 nan 8.370 nan 0.000 0.488 120 G N 0.362 109.053 108.800 -0.182 0.000 2.132 120 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.234 120 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.234 120 G C 0.151 174.907 174.900 -0.241 0.000 0.989 120 G CA -0.279 44.726 45.100 -0.158 0.000 0.676 120 G HN 0.188 nan 8.290 nan 0.000 0.522 121 R N 0.542 120.755 120.500 -0.478 0.000 2.734 121 R HA 0.306 4.645 4.340 -0.003 0.000 0.266 121 R C -2.076 174.058 176.300 -0.276 0.000 1.044 121 R CA -0.971 54.719 56.100 -0.683 0.000 1.128 121 R CB -0.108 29.119 30.300 -1.789 0.000 1.010 121 R HN 0.279 nan 8.270 nan 0.000 0.461 122 P HA 0.190 nan 4.420 nan 0.000 0.272 122 P C -0.527 176.935 177.300 0.270 0.000 1.223 122 P CA -0.027 63.119 63.100 0.076 0.000 0.784 122 P CB 0.730 32.450 31.700 0.033 0.000 0.923 123 L N 0.802 122.103 121.223 0.131 0.000 2.354 123 L HA 0.507 4.845 4.340 -0.003 0.000 0.264 123 L C 0.369 177.185 176.870 -0.089 0.000 1.008 123 L CA -0.732 54.135 54.840 0.045 0.000 0.819 123 L CB 2.226 44.305 42.059 0.033 0.000 1.339 123 L HN 0.330 nan 8.230 nan 0.000 0.420 124 S N -0.639 114.916 115.700 -0.242 0.000 2.482 124 S HA 0.381 4.849 4.470 -0.003 0.000 0.303 124 S C 0.507 174.717 174.600 -0.651 0.000 1.091 124 S CA -0.463 57.541 58.200 -0.325 0.000 1.057 124 S CB 1.422 64.497 63.200 -0.208 0.000 1.031 124 S HN 0.667 nan 8.310 nan 0.000 0.485 125 S N 2.468 117.942 115.700 -0.376 0.000 2.556 125 S HA 0.218 4.686 4.470 -0.003 0.000 0.216 125 S C -0.119 174.380 174.600 -0.168 0.000 0.970 125 S CA -0.437 57.569 58.200 -0.323 0.000 0.912 125 S CB -0.260 62.847 63.200 -0.155 0.000 0.790 125 S HN 0.675 nan 8.310 nan 0.000 0.504 126 D N 4.780 125.108 120.400 -0.121 0.000 2.424 126 D HA 0.246 4.885 4.640 -0.003 0.000 0.244 126 D C -2.163 174.239 176.300 0.170 0.000 1.134 126 D CA -1.233 52.788 54.000 0.035 0.000 0.881 126 D CB 0.506 41.337 40.800 0.052 0.000 1.191 126 D HN 0.206 nan 8.370 nan 0.000 0.445 127 P HA 0.013 nan 4.420 nan 0.000 0.268 127 P C -0.674 176.715 177.300 0.148 0.000 1.208 127 P CA -0.175 63.015 63.100 0.150 0.000 0.777 127 P CB 0.696 32.455 31.700 0.097 0.000 0.875 128 V N 1.879 121.877 119.914 0.140 0.000 2.686 128 V HA 0.450 4.568 4.120 -0.003 0.000 0.306 128 V C 0.061 176.206 176.094 0.084 0.000 1.065 128 V CA -0.422 61.947 62.300 0.115 0.000 0.894 128 V CB 1.933 33.828 31.823 0.119 0.000 1.004 128 V HN 0.809 nan 8.190 nan 0.000 0.424 129 S N 4.822 120.563 115.700 0.068 0.000 2.548 129 S HA 0.861 5.329 4.470 -0.003 0.000 0.286 129 S C -0.896 173.733 174.600 0.048 0.000 1.098 129 S CA -1.078 57.151 58.200 0.048 0.000 0.930 129 S CB 2.523 65.746 63.200 0.039 0.000 1.070 129 S HN 0.658 nan 8.310 nan 0.000 0.480 130 R N 0.619 121.142 120.500 0.038 0.000 2.750 130 R HA 0.616 4.955 4.340 -0.003 0.000 0.281 130 R C -2.905 173.414 176.300 0.032 0.000 0.972 130 R CA -2.077 54.048 56.100 0.043 0.000 0.912 130 R CB 1.133 31.461 30.300 0.048 0.000 1.187 130 R HN 0.462 nan 8.270 nan 0.000 0.464 131 P HA -0.015 nan 4.420 nan 0.000 0.265 131 P C -0.565 176.751 177.300 0.028 0.000 1.193 131 P CA -0.191 62.927 63.100 0.030 0.000 0.765 131 P CB 0.455 32.176 31.700 0.035 0.000 0.823 132 V N 3.244 123.170 119.914 0.019 0.000 2.673 132 V HA 0.132 4.251 4.120 -0.003 0.000 0.303 132 V C 1.149 177.258 176.094 0.026 0.000 1.046 132 V CA 0.571 62.879 62.300 0.015 0.000 1.126 132 V CB 0.447 32.273 31.823 0.006 0.000 0.934 132 V HN 0.846 nan 8.190 nan 0.000 0.487 133 T N 1.314 115.889 114.554 0.035 0.000 2.844 133 T HA 0.488 4.837 4.350 -0.003 0.000 0.274 133 T C -0.036 174.697 174.700 0.054 0.000 0.991 133 T CA -0.726 61.406 62.100 0.054 0.000 0.983 133 T CB 1.696 70.618 68.868 0.089 0.000 1.310 133 T HN 0.438 nan 8.240 nan 0.000 0.596 134 S N 0.584 116.323 115.700 0.066 0.000 2.252 134 S HA 0.407 4.875 4.470 -0.003 0.000 0.187 134 S C -1.638 173.001 174.600 0.067 0.000 1.587 134 S CA -0.679 57.552 58.200 0.050 0.000 1.215 134 S CB -0.751 62.460 63.200 0.019 0.000 1.085 134 S HN 0.576 nan 8.310 nan 0.000 0.466 135 Y N 2.557 122.846 120.300 -0.018 0.000 2.310 135 Y HA 0.514 5.062 4.550 -0.003 0.000 0.326 135 Y C 0.156 176.047 175.900 -0.014 0.000 1.151 135 Y CA 0.004 58.098 58.100 -0.009 0.000 1.195 135 Y CB 1.226 39.663 38.460 -0.038 0.000 1.210 135 Y HN 0.327 nan 8.280 nan 0.000 0.483 136 T N 5.680 119.968 114.554 -0.443 0.000 2.930 136 T HA 0.600 4.948 4.350 -0.003 0.000 0.313 136 T C -0.620 173.982 174.700 -0.163 0.000 1.019 136 T CA -0.617 61.370 62.100 -0.187 0.000 1.004 136 T CB 0.486 69.257 68.868 -0.163 0.000 0.987 136 T HN 0.813 nan 8.240 nan 0.000 0.456 137 A N 2.949 125.841 122.820 0.120 0.000 2.388 137 A HA 0.657 4.976 4.320 -0.003 0.000 0.257 137 A C 0.678 178.315 177.584 0.088 0.000 1.095 137 A CA -0.433 51.730 52.037 0.209 0.000 0.791 137 A CB 0.249 19.337 19.000 0.146 0.000 1.029 137 A HN 0.684 nan 8.150 nan 0.000 0.489 138 S N 2.652 118.430 115.700 0.129 0.000 2.592 138 S HA 0.385 4.854 4.470 -0.003 0.000 0.271 138 S C -2.327 172.361 174.600 0.147 0.000 1.326 138 S CA -0.639 57.620 58.200 0.098 0.000 1.024 138 S CB 0.222 63.471 63.200 0.081 0.000 0.921 138 S HN 0.596 nan 8.310 nan 0.000 0.527 139 P HA 0.091 nan 4.420 nan 0.000 0.264 139 P C -2.301 175.064 177.300 0.109 0.000 1.183 139 P CA -0.774 62.388 63.100 0.103 0.000 0.763 139 P CB -0.480 31.252 31.700 0.054 0.000 0.807 140 P HA -0.060 nan 4.420 nan 0.000 0.266 140 P C -0.335 176.932 177.300 -0.055 0.000 1.193 140 P CA 0.501 63.564 63.100 -0.062 0.000 0.770 140 P CB 0.411 32.064 31.700 -0.079 0.000 0.836 141 D N 1.451 121.776 120.400 -0.125 0.000 2.557 141 D HA 0.092 4.731 4.640 -0.003 0.000 0.236 141 D C 0.639 176.923 176.300 -0.027 0.000 1.154 141 D CA -0.202 53.767 54.000 -0.051 0.000 0.985 141 D CB -1.312 39.458 40.800 -0.050 0.000 1.010 141 D HN 0.172 nan 8.370 nan 0.000 0.516 142 N N 0.554 119.278 118.700 0.040 0.000 2.609 142 N HA -0.124 4.614 4.740 -0.003 0.000 0.190 142 N C 1.396 176.986 175.510 0.133 0.000 1.157 142 N CA 0.263 53.381 53.050 0.113 0.000 0.918 142 N CB 0.336 38.970 38.487 0.245 0.000 0.978 142 N HN 0.221 nan 8.380 nan 0.000 0.448 143 T N 0.419 115.041 114.554 0.113 0.000 3.072 143 T HA 0.008 4.356 4.350 -0.003 0.000 0.266 143 T C 1.362 176.180 174.700 0.197 0.000 1.127 143 T CA 0.590 62.772 62.100 0.137 0.000 1.107 143 T CB -0.112 68.824 68.868 0.114 0.000 0.910 143 T HN 0.410 nan 8.240 nan 0.000 0.513 144 I N -2.136 118.567 120.570 0.222 0.000 4.082 144 I HA 0.505 4.674 4.170 -0.003 0.000 0.337 144 I C 0.501 176.865 176.117 0.412 0.000 1.352 144 I CA -0.751 60.792 61.300 0.406 0.000 1.097 144 I CB 0.229 38.542 38.000 0.522 0.000 1.048 144 I HN -0.129 nan 8.210 nan 0.000 0.393 145 R N 2.315 122.968 120.500 0.255 0.000 2.562 145 R HA 0.781 5.119 4.340 -0.003 0.000 0.298 145 R C -1.072 175.232 176.300 0.008 0.000 0.961 145 R CA -0.462 55.776 56.100 0.231 0.000 0.881 145 R CB 1.850 32.213 30.300 0.105 0.000 1.159 145 R HN 0.281 nan 8.270 nan 0.000 0.450 146 A N 4.919 127.741 122.820 0.004 0.000 2.258 146 A HA 0.505 4.823 4.320 -0.003 0.000 0.316 146 A C -1.063 176.500 177.584 -0.034 0.000 1.279 146 A CA -0.592 51.451 52.037 0.010 0.000 0.876 146 A CB 0.268 19.314 19.000 0.077 0.000 1.170 146 A HN 0.610 nan 8.150 nan 0.000 0.520 147 F N 1.110 121.173 119.950 0.188 0.000 2.368 147 F HA 0.394 4.919 4.527 -0.003 0.000 0.315 147 F C 2.027 177.877 175.800 0.083 0.000 1.145 147 F CA -0.415 57.699 58.000 0.191 0.000 1.095 147 F CB 1.019 40.097 39.000 0.130 0.000 1.286 147 F HN 0.811 nan 8.300 nan 0.000 0.530 148 R N -0.042 120.661 120.500 0.339 0.000 2.082 148 R HA -0.158 4.180 4.340 -0.003 0.000 0.234 148 R C 1.066 177.392 176.300 0.044 0.000 1.136 148 R CA 2.050 58.234 56.100 0.140 0.000 0.935 148 R CB -0.865 29.550 30.300 0.192 0.000 0.842 148 R HN 0.468 nan 8.270 nan 0.000 0.430 149 D N 1.164 121.609 120.400 0.075 0.000 2.149 149 D HA -0.230 4.408 4.640 -0.003 0.000 0.194 149 D C 1.986 178.305 176.300 0.032 0.000 1.001 149 D CA 2.019 56.042 54.000 0.038 0.000 0.849 149 D CB -0.326 40.494 40.800 0.033 0.000 0.939 149 D HN 0.733 nan 8.370 nan 0.000 0.449 150 E N 0.638 120.873 120.200 0.057 0.000 2.208 150 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 150 E C 1.996 178.588 176.600 -0.013 0.000 0.988 150 E CA 0.670 57.095 56.400 0.043 0.000 0.828 150 E CB -0.182 29.573 29.700 0.091 0.000 0.763 150 E HN 0.093 nan 8.360 nan 0.000 0.478 151 V N 1.210 121.070 119.914 -0.091 0.000 2.358 151 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 151 V C 2.402 178.456 176.094 -0.067 0.000 1.047 151 V CA 1.281 63.469 62.300 -0.186 0.000 1.035 151 V CB -0.527 30.986 31.823 -0.517 0.000 0.658 151 V HN 0.179 nan 8.190 nan 0.000 0.452 152 L N 0.787 122.005 121.223 -0.008 0.000 1.990 152 L HA -0.190 4.148 4.340 -0.003 0.000 0.213 152 L C 2.501 179.385 176.870 0.024 0.000 1.072 152 L CA 2.486 57.349 54.840 0.039 0.000 0.755 152 L CB -1.056 41.014 42.059 0.018 0.000 0.889 152 L HN 0.320 nan 8.230 nan 0.000 0.432 153 A N -1.524 121.304 122.820 0.014 0.000 2.209 153 A HA 0.163 4.481 4.320 -0.003 0.000 0.212 153 A C 2.155 179.749 177.584 0.018 0.000 1.158 153 A CA 1.177 53.224 52.037 0.018 0.000 0.742 153 A CB -0.640 18.372 19.000 0.020 0.000 0.790 153 A HN 0.373 nan 8.150 nan 0.000 0.472 154 A N -0.748 122.078 122.820 0.010 0.000 2.303 154 A HA 0.346 4.664 4.320 -0.003 0.000 0.217 154 A C 1.624 179.219 177.584 0.019 0.000 1.205 154 A CA 0.112 52.156 52.037 0.013 0.000 0.875 154 A CB -0.416 18.586 19.000 0.003 0.000 0.910 154 A HN 0.394 nan 8.150 nan 0.000 0.501 155 I N 0.326 120.909 120.570 0.021 0.000 2.229 155 I HA -0.321 3.848 4.170 -0.003 0.000 0.250 155 I C 1.327 177.470 176.117 0.043 0.000 1.096 155 I CA 1.388 62.708 61.300 0.033 0.000 1.358 155 I CB 0.026 38.052 38.000 0.044 0.000 1.047 155 I HN 0.344 nan 8.210 nan 0.000 0.422 156 N N -1.243 117.480 118.700 0.038 0.000 2.143 156 N HA 0.077 4.815 4.740 -0.003 0.000 0.222 156 N C 1.236 176.767 175.510 0.034 0.000 1.264 156 N CA 0.564 53.637 53.050 0.039 0.000 0.897 156 N CB 1.147 39.656 38.487 0.037 0.000 1.092 156 N HN 0.309 nan 8.380 nan 0.000 0.516 157 V N -2.243 117.689 119.914 0.031 0.000 2.795 157 V HA 0.320 4.438 4.120 -0.003 0.000 0.243 157 V C 0.708 176.820 176.094 0.030 0.000 1.069 157 V CA 0.755 63.073 62.300 0.029 0.000 1.089 157 V CB 0.088 31.927 31.823 0.027 0.000 0.756 157 V HN -0.111 nan 8.190 nan 0.000 0.471 158 K N 1.170 121.589 120.400 0.032 0.000 2.295 158 K HA 0.444 4.762 4.320 -0.003 0.000 0.239 158 K C -0.730 175.891 176.600 0.035 0.000 0.991 158 K CA -0.901 55.405 56.287 0.031 0.000 0.845 158 K CB 1.052 33.572 32.500 0.033 0.000 1.197 158 K HN 0.198 nan 8.250 nan 0.000 0.441 159 N N 1.787 120.502 118.700 0.025 0.000 2.483 159 N HA 0.053 4.792 4.740 -0.003 0.000 0.264 159 N C -0.770 174.772 175.510 0.054 0.000 1.197 159 N CA 0.390 53.455 53.050 0.025 0.000 0.927 159 N CB 0.496 38.971 38.487 -0.019 0.000 1.065 159 N HN 0.273 nan 8.380 nan 0.000 0.461 160 L N 4.330 125.609 121.223 0.093 0.000 2.337 160 L HA 0.464 4.802 4.340 -0.003 0.000 0.269 160 L C -0.066 176.923 176.870 0.199 0.000 1.018 160 L CA -0.452 54.497 54.840 0.181 0.000 0.876 160 L CB 0.753 42.935 42.059 0.206 0.000 1.236 160 L HN 0.326 nan 8.230 nan 0.000 0.436 161 I N 2.412 123.060 120.570 0.130 0.000 2.325 161 I HA 0.187 4.355 4.170 -0.003 0.000 0.291 161 I C -0.012 175.978 176.117 -0.212 0.000 1.019 161 I CA -0.145 61.148 61.300 -0.011 0.000 1.302 161 I CB 1.280 39.258 38.000 -0.038 0.000 1.401 161 I HN 0.461 nan 8.210 nan 0.000 0.485 162 D N 6.835 127.019 120.400 -0.361 0.000 2.373 162 D HA 0.180 4.818 4.640 -0.003 0.000 0.227 162 D C 0.450 176.491 176.300 -0.431 0.000 1.091 162 D CA -0.325 53.252 54.000 -0.705 0.000 0.840 162 D CB 1.936 42.522 40.800 -0.356 0.000 1.060 162 D HN 0.388 nan 8.370 nan 0.000 0.502 163 V N 1.930 121.622 119.914 -0.370 0.000 3.342 163 V HA 0.382 4.500 4.120 -0.003 0.000 0.322 163 V C 0.705 176.728 176.094 -0.119 0.000 1.370 163 V CA -0.378 61.816 62.300 -0.177 0.000 1.170 163 V CB -0.594 31.184 31.823 -0.075 0.000 1.101 163 V HN 0.196 nan 8.190 nan 0.000 0.442 164 R N 1.593 121.993 120.500 -0.168 0.000 2.580 164 R HA 0.547 4.886 4.340 -0.003 0.000 0.267 164 R C 0.873 177.140 176.300 -0.056 0.000 1.125 164 R CA 0.421 56.466 56.100 -0.092 0.000 1.188 164 R CB 0.304 30.549 30.300 -0.092 0.000 1.155 164 R HN 0.576 nan 8.270 nan 0.000 0.586 165 S N 0.340 116.031 115.700 -0.016 0.000 2.593 165 S HA 0.107 4.575 4.470 -0.003 0.000 0.269 165 S C -1.832 172.761 174.600 -0.011 0.000 1.334 165 S CA -1.124 57.066 58.200 -0.017 0.000 1.015 165 S CB 1.028 64.236 63.200 0.013 0.000 0.912 165 S HN 0.319 nan 8.310 nan 0.000 0.541 166 P HA -0.099 nan 4.420 nan 0.000 0.216 166 P C 0.689 178.026 177.300 0.061 0.000 1.153 166 P CA 1.314 64.422 63.100 0.014 0.000 0.858 166 P CB -0.087 31.599 31.700 -0.024 0.000 0.789 167 D N -0.986 119.429 120.400 0.026 0.000 2.263 167 D HA -0.132 4.506 4.640 -0.003 0.000 0.208 167 D C 1.844 178.151 176.300 0.011 0.000 0.971 167 D CA 0.936 54.948 54.000 0.021 0.000 0.867 167 D CB -0.312 40.496 40.800 0.014 0.000 0.929 167 D HN 0.361 nan 8.370 nan 0.000 0.492 168 E N -0.574 119.631 120.200 0.008 0.000 2.033 168 E HA -0.098 4.250 4.350 -0.003 0.000 0.189 168 E C 1.813 178.373 176.600 -0.067 0.000 0.979 168 E CA 0.211 56.589 56.400 -0.036 0.000 0.802 168 E CB -0.192 29.484 29.700 -0.040 0.000 0.763 168 E HN 0.203 nan 8.360 nan 0.000 0.449 169 F N 2.379 122.232 119.950 -0.162 0.000 2.091 169 F HA -0.285 4.241 4.527 -0.002 0.000 0.299 169 F C 2.578 178.341 175.800 -0.063 0.000 1.103 169 F CA 2.029 59.922 58.000 -0.178 0.000 1.228 169 F CB -0.447 38.420 39.000 -0.221 0.000 0.984 169 F HN -0.018 nan 8.300 nan 0.000 0.477 170 S N -0.930 114.758 115.700 -0.020 0.000 2.402 170 S HA 0.157 4.625 4.470 -0.003 0.000 0.229 170 S C 1.897 176.446 174.600 -0.085 0.000 1.021 170 S CA 1.021 59.188 58.200 -0.055 0.000 0.974 170 S CB -0.343 62.883 63.200 0.043 0.000 0.800 170 S HN 1.012 nan 8.310 nan 0.000 0.484 171 G N 0.851 109.601 108.800 -0.083 0.000 2.296 171 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.188 171 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.188 171 G C 0.859 175.746 174.900 -0.022 0.000 1.000 171 G CA 0.227 45.285 45.100 -0.069 0.000 0.672 171 G HN 0.350 nan 8.290 nan 0.000 0.483 172 K N 0.266 120.660 120.400 -0.009 0.000 1.988 172 K HA -0.081 4.238 4.320 -0.003 0.000 0.221 172 K C 1.704 178.311 176.600 0.013 0.000 1.053 172 K CA 1.993 58.284 56.287 0.006 0.000 0.959 172 K CB -0.386 32.120 32.500 0.010 0.000 0.728 172 K HN 0.774 nan 8.250 nan 0.000 0.447 173 I N -2.380 118.197 120.570 0.012 0.000 2.924 173 I HA 0.149 4.318 4.170 -0.003 0.000 0.316 173 I C 0.954 177.085 176.117 0.023 0.000 1.014 173 I CA -0.578 60.736 61.300 0.023 0.000 1.106 173 I CB 0.944 38.959 38.000 0.026 0.000 1.311 173 I HN -0.049 nan 8.210 nan 0.000 0.502 174 L N 1.724 122.976 121.223 0.049 0.000 2.664 174 L HA 0.427 4.765 4.340 -0.003 0.000 0.233 174 L C 1.322 178.243 176.870 0.085 0.000 1.113 174 L CA 0.966 55.853 54.840 0.078 0.000 0.896 174 L CB 0.420 42.547 42.059 0.114 0.000 1.163 174 L HN 0.983 nan 8.230 nan 0.000 0.497 175 A N -2.095 120.764 122.820 0.064 0.000 1.475 175 A HA 0.240 4.558 4.320 -0.003 0.000 0.201 175 A C -2.072 175.546 177.584 0.057 0.000 1.981 175 A CA -0.029 52.047 52.037 0.066 0.000 1.612 175 A CB -0.774 18.280 19.000 0.089 0.000 1.532 175 A HN 0.028 nan 8.150 nan 0.000 0.294 179 L N -0.314 120.952 121.223 0.072 0.000 2.305 179 L HA 0.675 5.014 4.340 -0.003 0.000 0.239 179 L C -1.691 175.221 176.870 0.070 0.000 1.146 179 L CA -1.656 53.231 54.840 0.078 0.000 1.038 179 L CB 0.814 42.926 42.059 0.087 0.000 1.591 179 L HN 0.372 nan 8.230 nan 0.000 0.438 180 P HA 0.085 nan 4.420 nan 0.000 0.272 180 P C -0.076 177.262 177.300 0.063 0.000 1.248 180 P CA -0.141 63.000 63.100 0.068 0.000 0.799 180 P CB 0.472 32.217 31.700 0.075 0.000 0.997 181 Q N -0.132 119.702 119.800 0.057 0.000 1.990 181 Q HA -0.066 4.273 4.340 -0.003 0.000 0.195 181 Q C 1.793 177.827 176.000 0.057 0.000 0.977 181 Q CA 0.744 56.579 55.803 0.052 0.000 0.828 181 Q CB -0.301 28.464 28.738 0.045 0.000 0.896 181 Q HN 0.580 nan 8.270 nan 0.000 0.447 182 E N -0.204 120.031 120.200 0.059 0.000 2.256 182 E HA 0.024 4.372 4.350 -0.003 0.000 0.198 182 E C 0.370 177.016 176.600 0.076 0.000 0.908 182 E CA -0.043 56.394 56.400 0.062 0.000 0.915 182 E CB 0.863 30.595 29.700 0.052 0.000 0.890 182 E HN 0.176 nan 8.360 nan 0.000 0.484 183 Q N 1.296 121.141 119.800 0.075 0.000 2.503 183 Q HA 0.125 4.464 4.340 -0.003 0.000 0.227 183 Q C 0.275 176.336 176.000 0.102 0.000 1.109 183 Q CA -0.058 55.794 55.803 0.082 0.000 0.922 183 Q CB 1.502 30.278 28.738 0.064 0.000 1.249 183 Q HN 0.255 nan 8.270 nan 0.000 0.530 184 S N 1.053 116.835 115.700 0.136 0.000 2.566 184 S HA 0.176 4.644 4.470 -0.003 0.000 0.234 184 S C 0.892 175.585 174.600 0.155 0.000 1.075 184 S CA 0.022 58.327 58.200 0.175 0.000 0.926 184 S CB 0.932 64.292 63.200 0.267 0.000 0.811 184 S HN 0.488 nan 8.310 nan 0.000 0.518 185 Q N -0.461 119.442 119.800 0.172 0.000 2.640 185 Q HA 0.076 4.414 4.340 -0.003 0.000 0.303 185 Q C -1.377 174.731 176.000 0.179 0.000 0.637 185 Q CA -0.400 55.473 55.803 0.116 0.000 1.122 185 Q CB -0.264 28.486 28.738 0.020 0.000 1.069 185 Q HN 0.307 nan 8.270 nan 0.000 0.472 186 R N 2.645 123.251 120.500 0.177 0.000 2.543 186 R HA 0.392 4.731 4.340 -0.003 0.000 0.277 186 R C -1.938 174.651 176.300 0.482 0.000 1.074 186 R CA -1.112 55.135 56.100 0.246 0.000 1.076 186 R CB -0.058 30.345 30.300 0.171 0.000 0.993 186 R HN 0.360 nan 8.270 nan 0.000 0.459 187 P HA 0.315 nan 4.420 nan 0.000 0.276 187 P C 0.162 177.562 177.300 0.167 0.000 1.252 187 P CA 0.020 63.244 63.100 0.206 0.000 0.802 187 P CB 0.992 32.748 31.700 0.092 0.000 1.035 188 G N 0.479 109.202 108.800 -0.127 0.000 2.352 188 G HA2 0.168 4.126 3.960 -0.003 0.000 0.324 188 G HA3 0.168 4.126 3.960 -0.003 0.000 0.324 188 G C -1.344 173.097 174.900 -0.764 0.000 1.249 188 G CA -0.072 44.858 45.100 -0.284 0.000 1.053 188 G HN 1.068 nan 8.290 nan 0.000 0.492 189 H N -2.016 116.701 119.070 -0.589 0.000 2.966 189 H HA 0.764 5.319 4.556 -0.002 0.000 0.330 189 H C -0.219 175.090 175.328 -0.031 0.000 1.292 189 H CA -1.201 54.499 56.048 -0.579 0.000 1.127 189 H CB 0.710 30.104 29.762 -0.614 0.000 1.863 189 H HN 0.666 nan 8.280 nan 0.000 0.543 190 I N 2.027 122.689 120.570 0.153 0.000 2.556 190 I HA 0.162 4.330 4.170 -0.003 0.000 0.284 190 I C -2.156 174.024 176.117 0.106 0.000 1.114 190 I CA -1.798 59.468 61.300 -0.056 0.000 1.418 190 I CB 0.564 38.327 38.000 -0.395 0.000 1.394 190 I HN 0.404 nan 8.210 nan 0.000 0.552 191 P HA 0.015 nan 4.420 nan 0.000 0.260 191 P C 0.787 178.167 177.300 0.134 0.000 1.185 191 P CA 0.757 63.890 63.100 0.056 0.000 0.763 191 P CB 0.528 32.251 31.700 0.038 0.000 0.776 192 G N 2.128 111.049 108.800 0.202 0.000 2.194 192 G HA2 -0.148 3.810 3.960 -0.003 0.000 0.236 192 G HA3 -0.148 3.810 3.960 -0.003 0.000 0.236 192 G C 0.443 175.471 174.900 0.214 0.000 0.987 192 G CA -0.060 45.145 45.100 0.175 0.000 0.635 192 G HN 0.823 nan 8.290 nan 0.000 0.520 193 A N -0.055 122.963 122.820 0.331 0.000 2.406 193 A HA 0.696 5.014 4.320 -0.003 0.000 0.243 193 A C 0.415 178.130 177.584 0.218 0.000 1.082 193 A CA 0.354 52.596 52.037 0.342 0.000 0.786 193 A CB 0.269 19.620 19.000 0.586 0.000 1.029 193 A HN 0.863 nan 8.150 nan 0.000 0.495 194 I N 1.147 121.742 120.570 0.043 0.000 2.412 194 I HA 0.218 4.387 4.170 -0.003 0.000 0.296 194 I C -0.046 175.778 176.117 -0.489 0.000 0.987 194 I CA -0.663 60.532 61.300 -0.175 0.000 1.180 194 I CB 1.709 39.654 38.000 -0.092 0.000 1.340 194 I HN 0.634 nan 8.210 nan 0.000 0.455 195 N N 5.671 123.816 118.700 -0.925 0.000 2.439 195 N HA 0.356 5.094 4.740 -0.003 0.000 0.249 195 N C -1.239 173.957 175.510 -0.524 0.000 1.003 195 N CA -0.234 52.182 53.050 -1.056 0.000 0.942 195 N CB 1.003 38.461 38.487 -1.715 0.000 1.115 195 N HN 0.332 nan 8.380 nan 0.000 0.505 196 V N 5.589 125.293 119.914 -0.350 0.000 2.380 196 V HA 0.362 4.480 4.120 -0.003 0.000 0.268 196 V C -2.204 173.777 176.094 -0.189 0.000 1.008 196 V CA -1.767 60.388 62.300 -0.242 0.000 0.823 196 V CB 1.076 32.816 31.823 -0.139 0.000 1.053 196 V HN 0.574 nan 8.190 nan 0.000 0.446 197 P HA -0.124 nan 4.420 nan 0.000 0.259 197 P C 1.291 178.468 177.300 -0.205 0.000 1.163 197 P CA 0.313 63.298 63.100 -0.191 0.000 0.760 197 P CB 0.387 31.935 31.700 -0.253 0.000 0.762 198 W N 3.643 124.862 121.300 -0.136 0.000 2.292 198 W HA -0.265 4.393 4.660 -0.003 0.000 0.304 198 W C 1.464 177.941 176.519 -0.070 0.000 1.228 198 W CA 1.722 59.012 57.345 -0.092 0.000 1.241 198 W CB -1.990 27.342 29.460 -0.214 0.000 1.142 198 W HN 0.313 nan 8.180 nan 0.000 0.520 199 S N 1.576 116.215 115.700 -1.769 0.000 2.400 199 S HA -0.211 4.258 4.470 -0.003 0.000 0.232 199 S C 1.992 176.124 174.600 -0.779 0.000 1.025 199 S CA 1.793 58.884 58.200 -1.849 0.000 0.993 199 S CB -0.386 61.951 63.200 -1.439 0.000 0.808 199 S HN 0.379 nan 8.310 nan 0.000 0.478 200 R N 0.470 120.668 120.500 -0.502 0.000 2.241 200 R HA 0.065 4.404 4.340 -0.003 0.000 0.224 200 R C 2.094 178.266 176.300 -0.213 0.000 1.101 200 R CA 0.953 56.861 56.100 -0.320 0.000 0.995 200 R CB -0.359 29.763 30.300 -0.296 0.000 0.870 200 R HN 0.466 nan 8.270 nan 0.000 0.463 201 A N 0.626 123.370 122.820 -0.127 0.000 2.251 201 A HA 0.353 4.672 4.320 -0.003 0.000 0.209 201 A C 0.609 178.264 177.584 0.119 0.000 1.187 201 A CA 0.317 52.402 52.037 0.080 0.000 0.823 201 A CB 0.237 19.429 19.000 0.320 0.000 0.846 201 A HN 0.241 nan 8.150 nan 0.000 0.486 202 A N -0.003 122.783 122.820 -0.057 0.000 2.386 202 A HA 0.626 4.945 4.320 -0.003 0.000 0.311 202 A C -0.347 177.171 177.584 -0.112 0.000 1.068 202 A CA -0.841 51.152 52.037 -0.073 0.000 0.743 202 A CB 0.746 19.686 19.000 -0.099 0.000 1.258 202 A HN 0.220 nan 8.150 nan 0.000 0.429 203 N N 0.538 119.199 118.700 -0.065 0.000 2.294 203 N HA 0.075 4.813 4.740 -0.003 0.000 0.248 203 N C 0.576 176.041 175.510 -0.076 0.000 1.300 203 N CA -0.306 52.708 53.050 -0.060 0.000 0.925 203 N CB 0.476 38.948 38.487 -0.024 0.000 1.188 203 N HN 0.690 nan 8.380 nan 0.000 0.512 204 E N 0.275 120.437 120.200 -0.062 0.000 2.427 204 E HA -0.108 4.240 4.350 -0.003 0.000 0.196 204 E C 0.158 176.734 176.600 -0.040 0.000 1.028 204 E CA 0.620 56.984 56.400 -0.059 0.000 0.864 204 E CB -0.085 29.584 29.700 -0.052 0.000 0.813 204 E HN 0.551 nan 8.360 nan 0.000 0.514 205 D N -1.639 118.744 120.400 -0.029 0.000 2.340 205 D HA 0.093 4.731 4.640 -0.003 0.000 0.217 205 D C 1.298 177.593 176.300 -0.009 0.000 1.081 205 D CA 0.653 54.645 54.000 -0.013 0.000 0.842 205 D CB 0.311 41.109 40.800 -0.004 0.000 0.934 205 D HN 0.114 nan 8.370 nan 0.000 0.511 206 G N 0.218 109.001 108.800 -0.028 0.000 2.258 206 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.233 206 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.233 206 G C 0.599 175.445 174.900 -0.090 0.000 1.006 206 G CA 0.358 45.436 45.100 -0.037 0.000 0.620 206 G HN 0.805 nan 8.290 nan 0.000 0.511 207 T N -0.323 114.201 114.554 -0.049 0.000 2.860 207 T HA 0.585 4.934 4.350 -0.003 0.000 0.299 207 T C 0.552 175.216 174.700 -0.060 0.000 1.045 207 T CA -0.343 61.739 62.100 -0.029 0.000 1.071 207 T CB 0.951 69.857 68.868 0.062 0.000 0.985 207 T HN 0.341 nan 8.240 nan 0.000 0.537 208 F N 1.250 121.263 119.950 0.105 0.000 2.444 208 F HA 0.361 4.886 4.527 -0.003 0.000 0.331 208 F C 1.482 177.327 175.800 0.076 0.000 1.167 208 F CA -0.437 57.633 58.000 0.116 0.000 1.262 208 F CB 0.606 39.681 39.000 0.125 0.000 1.196 208 F HN 0.505 nan 8.300 nan 0.000 0.583 209 K N 0.416 120.974 120.400 0.264 0.000 2.117 209 K HA 0.323 4.641 4.320 -0.003 0.000 0.240 209 K C 0.179 176.858 176.600 0.133 0.000 1.031 209 K CA -0.658 55.715 56.287 0.143 0.000 0.909 209 K CB 0.655 33.206 32.500 0.085 0.000 1.097 209 K HN 0.744 nan 8.250 nan 0.000 0.492 210 S N -0.039 115.707 115.700 0.077 0.000 2.589 210 S HA -0.020 4.449 4.470 -0.003 0.000 0.265 210 S C 0.609 175.238 174.600 0.049 0.000 1.342 210 S CA -0.392 57.840 58.200 0.054 0.000 1.005 210 S CB 0.624 63.843 63.200 0.031 0.000 0.909 210 S HN 0.491 nan 8.310 nan 0.000 0.555 211 D N 1.244 121.659 120.400 0.026 0.000 2.144 211 D HA -0.136 4.502 4.640 -0.003 0.000 0.199 211 D C 2.043 178.356 176.300 0.022 0.000 0.984 211 D CA 1.879 55.888 54.000 0.014 0.000 0.834 211 D CB -0.230 40.561 40.800 -0.014 0.000 0.955 211 D HN 0.939 nan 8.370 nan 0.000 0.465 212 E N 0.771 120.980 120.200 0.015 0.000 2.107 212 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 212 E C 1.741 178.349 176.600 0.014 0.000 0.982 212 E CA 0.750 57.157 56.400 0.012 0.000 0.809 212 E CB -0.351 29.351 29.700 0.003 0.000 0.756 212 E HN 0.222 nan 8.360 nan 0.000 0.459 213 E N 0.754 120.963 120.200 0.015 0.000 2.150 213 E HA -0.080 4.269 4.350 -0.003 0.000 0.193 213 E C 2.084 178.686 176.600 0.002 0.000 0.985 213 E CA 0.809 57.210 56.400 0.001 0.000 0.814 213 E CB 0.020 29.721 29.700 0.001 0.000 0.752 213 E HN 0.327 nan 8.360 nan 0.000 0.466 214 L N 0.158 121.413 121.223 0.053 0.000 2.049 214 L HA -0.025 4.313 4.340 -0.003 0.000 0.203 214 L C 2.571 179.548 176.870 0.179 0.000 1.074 214 L CA 0.846 55.756 54.840 0.117 0.000 0.749 214 L CB -0.456 41.721 42.059 0.197 0.000 0.907 214 L HN 0.101 nan 8.230 nan 0.000 0.439 215 A N -0.188 122.724 122.820 0.153 0.000 2.024 215 A HA -0.221 4.097 4.320 -0.003 0.000 0.220 215 A C 2.398 180.045 177.584 0.104 0.000 1.164 215 A CA 1.613 53.746 52.037 0.160 0.000 0.643 215 A CB -0.411 18.641 19.000 0.086 0.000 0.806 215 A HN 0.241 nan 8.150 nan 0.000 0.451 216 K N -0.168 120.257 120.400 0.041 0.000 2.116 216 K HA 0.045 4.364 4.320 -0.003 0.000 0.203 216 K C 1.880 178.452 176.600 -0.047 0.000 1.052 216 K CA 0.798 57.084 56.287 -0.002 0.000 0.952 216 K CB -0.355 32.134 32.500 -0.018 0.000 0.729 216 K HN 0.520 nan 8.250 nan 0.000 0.446 217 L N 0.390 121.546 121.223 -0.112 0.000 2.017 217 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 217 L C 1.896 178.579 176.870 -0.313 0.000 1.073 217 L CA 1.646 56.318 54.840 -0.281 0.000 0.745 217 L CB -0.285 41.484 42.059 -0.483 0.000 0.894 217 L HN 0.191 nan 8.230 nan 0.000 0.432 218 Y N -0.906 119.369 120.300 -0.041 0.000 2.519 218 Y HA 0.029 4.578 4.550 -0.003 0.000 0.287 218 Y C 2.348 178.223 175.900 -0.042 0.000 1.128 218 Y CA 0.580 58.647 58.100 -0.056 0.000 1.282 218 Y CB -0.489 37.931 38.460 -0.066 0.000 1.027 218 Y HN 0.212 nan 8.280 nan 0.000 0.551 219 A N 0.152 123.025 122.820 0.089 0.000 1.855 219 A HA -0.122 4.196 4.320 -0.003 0.000 0.213 219 A C 1.690 179.279 177.584 0.008 0.000 1.195 219 A CA 1.731 53.799 52.037 0.051 0.000 0.610 219 A CB -0.561 18.464 19.000 0.041 0.000 0.837 219 A HN 0.243 nan 8.150 nan 0.000 0.444 220 D N 0.194 120.579 120.400 -0.025 0.000 2.310 220 D HA 0.049 4.687 4.640 -0.003 0.000 0.212 220 D C 1.737 178.003 176.300 -0.057 0.000 0.965 220 D CA 1.146 55.119 54.000 -0.045 0.000 0.879 220 D CB -0.141 40.620 40.800 -0.065 0.000 0.921 220 D HN 0.445 nan 8.370 nan 0.000 0.510 221 A N -0.410 122.374 122.820 -0.060 0.000 2.178 221 A HA 0.448 4.766 4.320 -0.003 0.000 0.211 221 A C 1.635 179.200 177.584 -0.032 0.000 1.157 221 A CA 0.853 52.848 52.037 -0.071 0.000 0.780 221 A CB 0.087 19.030 19.000 -0.096 0.000 0.828 221 A HN 0.210 nan 8.150 nan 0.000 0.476 222 G N -0.841 107.957 108.800 -0.003 0.000 2.215 222 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.198 222 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.198 222 G C -0.081 174.831 174.900 0.019 0.000 1.047 222 G CA 0.065 45.170 45.100 0.008 0.000 0.747 222 G HN 0.798 nan 8.290 nan 0.000 0.495 223 L N 0.905 122.148 121.223 0.034 0.000 2.319 223 L HA 0.483 4.822 4.340 -0.003 0.000 0.280 223 L C -0.292 176.593 176.870 0.025 0.000 1.099 223 L CA -0.640 54.211 54.840 0.019 0.000 0.828 223 L CB 0.565 42.628 42.059 0.006 0.000 1.150 223 L HN 0.096 nan 8.230 nan 0.000 0.442 224 D N 4.097 124.507 120.400 0.017 0.000 2.295 224 D HA 0.067 4.706 4.640 -0.003 0.000 0.248 224 D C 0.451 176.778 176.300 0.045 0.000 1.154 224 D CA -0.043 53.975 54.000 0.029 0.000 0.857 224 D CB 1.066 41.881 40.800 0.024 0.000 1.117 224 D HN 0.592 nan 8.370 nan 0.000 0.468 225 N N 0.794 119.533 118.700 0.066 0.000 2.515 225 N HA -0.063 4.675 4.740 -0.003 0.000 0.185 225 N C 1.113 176.660 175.510 0.063 0.000 1.109 225 N CA 0.293 53.401 53.050 0.097 0.000 0.903 225 N CB 0.441 38.974 38.487 0.076 0.000 0.969 225 N HN 0.189 nan 8.380 nan 0.000 0.450 226 S N 0.288 116.012 115.700 0.041 0.000 2.470 226 S HA 0.098 4.567 4.470 -0.003 0.000 0.222 226 S C 0.673 175.292 174.600 0.031 0.000 1.024 226 S CA 0.358 58.576 58.200 0.029 0.000 0.931 226 S CB 0.569 63.782 63.200 0.022 0.000 0.791 226 S HN 0.236 nan 8.310 nan 0.000 0.513 227 K N 2.287 122.706 120.400 0.032 0.000 2.205 227 K HA 0.275 4.594 4.320 -0.003 0.000 0.279 227 K C -0.091 176.525 176.600 0.027 0.000 1.027 227 K CA -0.200 56.104 56.287 0.028 0.000 0.932 227 K CB 0.958 33.472 32.500 0.024 0.000 1.032 227 K HN 0.289 nan 8.250 nan 0.000 0.466 228 E N 1.051 121.269 120.200 0.029 0.000 2.442 228 E HA 0.013 4.361 4.350 -0.003 0.000 0.260 228 E C -0.385 176.225 176.600 0.018 0.000 1.148 228 E CA 0.550 56.968 56.400 0.031 0.000 0.976 228 E CB 0.626 30.351 29.700 0.042 0.000 0.967 228 E HN 0.386 nan 8.360 nan 0.000 0.454 229 T N 1.377 115.939 114.554 0.014 0.000 2.893 229 T HA 0.519 4.867 4.350 -0.003 0.000 0.293 229 T C -0.458 174.269 174.700 0.045 0.000 1.027 229 T CA -0.576 61.520 62.100 -0.007 0.000 0.988 229 T CB 0.734 69.538 68.868 -0.107 0.000 1.043 229 T HN 0.245 nan 8.240 nan 0.000 0.461 230 I N 2.270 122.878 120.570 0.064 0.000 2.466 230 I HA 0.646 4.814 4.170 -0.003 0.000 0.289 230 I C -0.071 176.138 176.117 0.153 0.000 1.026 230 I CA -1.054 60.318 61.300 0.121 0.000 1.078 230 I CB 1.733 39.794 38.000 0.102 0.000 1.249 230 I HN 0.677 nan 8.210 nan 0.000 0.429 231 A N 6.480 129.398 122.820 0.163 0.000 2.312 231 A HA 0.832 5.151 4.320 -0.003 0.000 0.326 231 A C -1.144 176.571 177.584 0.219 0.000 1.172 231 A CA -0.265 51.849 52.037 0.129 0.000 0.821 231 A CB 0.867 19.899 19.000 0.053 0.000 1.166 231 A HN 0.718 nan 8.150 nan 0.000 0.493 232 Y N -0.561 119.778 120.300 0.065 0.000 2.715 232 Y HA 0.793 5.342 4.550 -0.002 0.000 0.331 232 Y C -0.206 175.702 175.900 0.012 0.000 1.197 232 Y CA -0.984 57.165 58.100 0.082 0.000 1.079 232 Y CB 0.553 39.191 38.460 0.295 0.000 1.298 232 Y HN 1.064 nan 8.280 nan 0.000 0.477 233 C N 0.113 119.453 119.300 0.066 0.000 3.233 233 C HA 0.480 4.938 4.460 -0.003 0.000 0.347 233 C C 0.981 176.037 174.990 0.111 0.000 4.568 233 C CA -0.140 58.823 59.018 -0.092 0.000 1.383 233 C CB 0.667 28.264 27.740 -0.237 0.000 5.156 233 C HN 1.098 nan 8.230 nan 0.000 0.454 234 R N 0.115 120.621 120.500 0.010 0.000 2.102 234 R HA 0.324 4.662 4.340 -0.003 0.000 0.208 234 R C 1.449 177.804 176.300 0.092 0.000 1.131 234 R CA 1.621 57.792 56.100 0.118 0.000 1.054 234 R CB -0.086 30.255 30.300 0.068 0.000 0.954 234 R HN 0.786 nan 8.270 nan 0.000 0.465 235 I N -4.045 116.538 120.570 0.023 0.000 4.147 235 I HA 0.510 4.679 4.170 -0.003 0.000 0.329 235 I C 0.715 176.917 176.117 0.142 0.000 1.424 235 I CA 0.344 61.716 61.300 0.121 0.000 1.127 235 I CB 1.693 39.827 38.000 0.223 0.000 1.128 235 I HN 0.354 nan 8.210 nan 0.000 0.417 236 G N 1.403 110.141 108.800 -0.103 0.000 2.490 236 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.214 236 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.214 236 G C 0.703 175.110 174.900 -0.821 0.000 1.151 236 G CA 0.455 45.340 45.100 -0.359 0.000 0.684 236 G HN 0.469 nan 8.290 nan 0.000 0.518 237 E N 0.318 120.130 120.200 -0.646 0.000 2.840 237 E HA -0.435 3.914 4.350 -0.003 0.000 0.222 237 E C 2.237 178.187 176.600 -1.084 0.000 0.868 237 E CA 2.697 58.553 56.400 -0.907 0.000 1.266 237 E CB -0.308 28.874 29.700 -0.863 0.000 1.318 237 E HN 0.648 nan 8.360 nan 0.000 0.486 238 R N -0.364 119.424 120.500 -1.186 0.000 2.189 238 R HA -0.052 4.287 4.340 -0.003 0.000 0.218 238 R C 2.597 178.563 176.300 -0.556 0.000 1.074 238 R CA 1.154 56.526 56.100 -1.215 0.000 0.991 238 R CB -0.094 29.400 30.300 -1.344 0.000 0.883 238 R HN 0.339 nan 8.270 nan 0.000 0.457 239 S N 0.096 115.497 115.700 -0.497 0.000 2.395 239 S HA -0.129 4.340 4.470 -0.003 0.000 0.225 239 S C 2.061 176.490 174.600 -0.285 0.000 1.027 239 S CA 0.981 58.999 58.200 -0.304 0.000 0.965 239 S CB -0.157 62.879 63.200 -0.273 0.000 0.812 239 S HN 0.326 nan 8.310 nan 0.000 0.482 240 S N 1.377 116.738 115.700 -0.564 0.000 2.447 240 S HA -0.209 4.260 4.470 -0.003 0.000 0.233 240 S C 1.949 176.518 174.600 -0.051 0.000 1.006 240 S CA 0.977 58.865 58.200 -0.520 0.000 0.957 240 S CB -1.000 61.631 63.200 -0.948 0.000 0.773 240 S HN 0.728 nan 8.310 nan 0.000 0.507 241 H N 1.257 120.228 119.070 -0.165 0.000 2.363 241 H HA 0.008 4.562 4.556 -0.003 0.000 0.301 241 H C 1.834 177.322 175.328 0.268 0.000 1.074 241 H CA 1.948 58.039 56.048 0.071 0.000 1.354 241 H CB -0.597 29.149 29.762 -0.026 0.000 1.397 241 H HN 0.472 nan 8.280 nan 0.000 0.516 242 T N 0.222 114.988 114.554 0.354 0.000 2.821 242 T HA -0.156 4.192 4.350 -0.003 0.000 0.267 242 T C 1.641 176.442 174.700 0.170 0.000 1.046 242 T CA 1.150 63.426 62.100 0.293 0.000 1.139 242 T CB -0.531 68.449 68.868 0.186 0.000 0.871 242 T HN 0.516 nan 8.240 nan 0.000 0.454 243 W N 1.069 122.349 121.300 -0.035 0.000 2.338 243 W HA -0.192 4.466 4.660 -0.003 0.000 0.304 243 W C 1.745 178.274 176.519 0.017 0.000 1.212 243 W CA 0.865 58.179 57.345 -0.051 0.000 1.264 243 W CB -0.550 28.837 29.460 -0.120 0.000 1.142 243 W HN 0.240 nan 8.180 nan 0.000 0.512 244 F N 0.286 120.349 119.950 0.189 0.000 2.126 244 F HA -0.246 4.279 4.527 -0.003 0.000 0.299 244 F C 2.107 177.728 175.800 -0.298 0.000 1.096 244 F CA 2.466 60.424 58.000 -0.070 0.000 1.255 244 F CB -0.795 38.144 39.000 -0.102 0.000 0.997 244 F HN -0.231 nan 8.300 nan 0.000 0.479 245 V N -0.186 119.701 119.914 -0.045 0.000 2.307 245 V HA -0.270 3.848 4.120 -0.003 0.000 0.245 245 V C 2.323 178.266 176.094 -0.250 0.000 1.045 245 V CA 1.371 63.604 62.300 -0.111 0.000 1.024 245 V CB -0.710 31.217 31.823 0.173 0.000 0.651 245 V HN 0.245 nan 8.190 nan 0.000 0.449 246 L N -0.388 120.647 121.223 -0.315 0.000 2.046 246 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 246 L C 2.466 179.140 176.870 -0.326 0.000 1.077 246 L CA 2.017 56.632 54.840 -0.375 0.000 0.747 246 L CB -0.907 40.864 42.059 -0.479 0.000 0.896 246 L HN 0.265 nan 8.230 nan 0.000 0.432 247 R N -1.274 118.877 120.500 -0.582 0.000 2.087 247 R HA 0.011 4.349 4.340 -0.003 0.000 0.213 247 R C 1.964 177.932 176.300 -0.553 0.000 1.137 247 R CA 0.307 56.042 56.100 -0.609 0.000 1.022 247 R CB 0.192 29.873 30.300 -1.031 0.000 0.920 247 R HN 0.131 nan 8.270 nan 0.000 0.451 248 E N 0.379 120.121 120.200 -0.762 0.000 2.285 248 E HA -0.081 4.268 4.350 -0.003 0.000 0.194 248 E C 1.494 177.695 176.600 -0.665 0.000 0.997 248 E CA 0.659 56.595 56.400 -0.774 0.000 0.845 248 E CB 0.290 29.186 29.700 -1.340 0.000 0.782 248 E HN 0.221 nan 8.360 nan 0.000 0.491 249 L N -0.699 120.163 121.223 -0.603 0.000 2.433 249 L HA 0.140 4.478 4.340 -0.003 0.000 0.200 249 L C 2.158 178.884 176.870 -0.240 0.000 1.059 249 L CA 0.818 55.420 54.840 -0.396 0.000 0.835 249 L CB -0.519 41.320 42.059 -0.366 0.000 1.076 249 L HN 0.020 nan 8.230 nan 0.000 0.481 250 L N -1.019 120.085 121.223 -0.198 0.000 2.307 250 L HA 0.229 4.567 4.340 -0.003 0.000 0.211 250 L C 1.327 178.067 176.870 -0.217 0.000 1.099 250 L CA 0.796 55.560 54.840 -0.125 0.000 0.816 250 L CB -0.399 41.690 42.059 0.049 0.000 0.952 250 L HN 0.515 nan 8.230 nan 0.000 0.455 251 G N -0.412 108.254 108.800 -0.224 0.000 2.137 251 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.237 251 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.237 251 G C 0.127 174.885 174.900 -0.235 0.000 1.002 251 G CA -0.405 44.558 45.100 -0.230 0.000 0.702 251 G HN 0.436 nan 8.290 nan 0.000 0.515 252 H N 0.527 119.477 119.070 -0.199 0.000 3.004 252 H HA 0.145 4.699 4.556 -0.003 0.000 0.316 252 H C 1.670 176.906 175.328 -0.153 0.000 1.014 252 H CA 1.057 57.007 56.048 -0.164 0.000 1.454 252 H CB 0.695 30.346 29.762 -0.184 0.000 1.472 252 H HN 0.560 nan 8.280 nan 0.000 0.571 253 Q N 2.212 122.004 119.800 -0.013 0.000 2.123 253 Q HA -0.026 4.313 4.340 -0.003 0.000 0.199 253 Q C -0.014 175.990 176.000 0.007 0.000 0.966 253 Q CA 0.863 56.652 55.803 -0.022 0.000 0.845 253 Q CB 0.351 29.078 28.738 -0.018 0.000 0.907 253 Q HN 0.521 nan 8.270 nan 0.000 0.439 254 N N 0.787 119.504 118.700 0.028 0.000 2.706 254 N HA 0.274 5.012 4.740 -0.003 0.000 0.240 254 N C -1.546 173.995 175.510 0.053 0.000 1.039 254 N CA -0.004 53.078 53.050 0.053 0.000 0.888 254 N CB 2.173 40.693 38.487 0.054 0.000 1.128 254 N HN -0.129 nan 8.380 nan 0.000 0.512 255 V N 1.963 121.923 119.914 0.076 0.000 2.577 255 V HA 0.371 4.489 4.120 -0.003 0.000 0.303 255 V C -0.261 176.055 176.094 0.370 0.000 1.042 255 V CA -0.739 61.611 62.300 0.085 0.000 0.872 255 V CB 2.383 34.105 31.823 -0.168 0.000 0.998 255 V HN 0.378 nan 8.190 nan 0.000 0.423 256 K N 2.665 123.277 120.400 0.354 0.000 2.259 256 K HA 0.502 4.820 4.320 -0.003 0.000 0.252 256 K C -0.600 176.200 176.600 0.335 0.000 0.936 256 K CA -0.834 55.694 56.287 0.402 0.000 0.810 256 K CB 1.765 34.407 32.500 0.236 0.000 1.143 256 K HN 0.579 nan 8.250 nan 0.000 0.427 257 N N 1.989 120.744 118.700 0.092 0.000 2.414 257 N HA 0.012 4.751 4.740 -0.003 0.000 0.256 257 N C -1.421 174.028 175.510 -0.101 0.000 1.029 257 N CA -0.341 52.547 53.050 -0.270 0.000 0.948 257 N CB 0.353 38.077 38.487 -1.272 0.000 1.102 257 N HN 0.446 nan 8.380 nan 0.000 0.496 258 Y N 4.681 124.921 120.300 -0.100 0.000 2.573 258 Y HA 0.101 4.649 4.550 -0.004 0.000 0.346 258 Y C 1.130 177.007 175.900 -0.039 0.000 1.198 258 Y CA -1.161 56.926 58.100 -0.021 0.000 1.627 258 Y CB -0.378 38.130 38.460 0.080 0.000 1.457 258 Y HN 0.619 nan 8.280 nan 0.000 0.483 259 D N 1.473 121.820 120.400 -0.088 0.000 2.264 259 D HA -0.141 4.497 4.640 -0.003 0.000 0.208 259 D C 1.873 178.097 176.300 -0.127 0.000 0.966 259 D CA 0.970 54.924 54.000 -0.077 0.000 0.864 259 D CB -0.268 40.658 40.800 0.210 0.000 0.933 259 D HN 0.721 nan 8.370 nan 0.000 0.499 260 G N 0.267 108.826 108.800 -0.402 0.000 2.402 260 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.216 260 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.216 260 G C 0.833 175.357 174.900 -0.626 0.000 1.162 260 G CA 1.086 45.913 45.100 -0.454 0.000 0.777 260 G HN 0.381 nan 8.290 nan 0.000 0.539 261 S N -2.277 112.664 115.700 -1.266 0.000 3.109 261 S HA -0.227 4.241 4.470 -0.003 0.000 0.632 261 S C 0.895 175.535 174.600 0.066 0.000 2.927 261 S CA 0.818 58.800 58.200 -0.364 0.000 3.233 261 S CB -1.324 61.844 63.200 -0.052 0.000 0.325 261 S HN 0.518 nan 8.310 nan 0.000 1.720 262 W N 2.011 123.387 121.300 0.127 0.000 2.519 262 W HA -0.134 4.525 4.660 -0.002 0.000 0.266 262 W C 2.434 179.043 176.519 0.150 0.000 1.253 262 W CA 1.823 59.287 57.345 0.199 0.000 1.274 262 W CB -0.868 28.722 29.460 0.218 0.000 1.114 262 W HN 0.963 nan 8.180 nan 0.000 0.596 263 T N -2.144 112.500 114.554 0.149 0.000 2.821 263 T HA -0.252 4.097 4.350 -0.003 0.000 0.267 263 T C 1.536 176.221 174.700 -0.025 0.000 1.046 263 T CA 1.581 63.721 62.100 0.066 0.000 1.139 263 T CB -0.427 68.501 68.868 0.099 0.000 0.871 263 T HN 0.257 nan 8.240 nan 0.000 0.454 264 E N -0.401 119.783 120.200 -0.026 0.000 2.033 264 E HA -0.069 4.279 4.350 -0.003 0.000 0.189 264 E C 2.034 178.573 176.600 -0.102 0.000 0.979 264 E CA 0.400 56.785 56.400 -0.025 0.000 0.802 264 E CB -0.217 29.511 29.700 0.046 0.000 0.763 264 E HN 0.576 nan 8.360 nan 0.000 0.449 265 Y N 0.736 120.903 120.300 -0.222 0.000 2.070 265 Y HA -0.109 4.441 4.550 -0.001 0.000 0.280 265 Y C 2.094 177.540 175.900 -0.757 0.000 1.148 265 Y CA 2.116 59.983 58.100 -0.389 0.000 1.125 265 Y CB -0.624 37.634 38.460 -0.337 0.000 0.975 265 Y HN 0.132 nan 8.280 nan 0.000 0.492 266 G N -1.868 106.244 108.800 -1.146 0.000 2.740 266 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.208 266 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.208 266 G C 1.289 175.944 174.900 -0.410 0.000 1.148 266 G CA 0.980 45.474 45.100 -1.012 0.000 0.795 266 G HN 0.415 nan 8.290 nan 0.000 0.526 267 S N -0.736 114.755 115.700 -0.348 0.000 2.526 267 S HA 0.281 4.749 4.470 -0.003 0.000 0.220 267 S C 0.708 175.190 174.600 -0.197 0.000 1.017 267 S CA -0.532 57.550 58.200 -0.196 0.000 0.930 267 S CB 0.302 63.427 63.200 -0.125 0.000 0.856 267 S HN 0.210 nan 8.310 nan 0.000 0.497 268 L N 3.453 124.499 121.223 -0.296 0.000 2.361 268 L HA 0.287 4.626 4.340 -0.003 0.000 0.278 268 L C 0.404 177.135 176.870 -0.231 0.000 1.113 268 L CA -0.622 54.055 54.840 -0.272 0.000 0.849 268 L CB 0.399 42.220 42.059 -0.396 0.000 1.155 268 L HN 0.053 nan 8.230 nan 0.000 0.452 269 V N 1.471 121.296 119.914 -0.149 0.000 2.655 269 V HA 0.462 4.581 4.120 -0.003 0.000 0.300 269 V C 1.140 177.164 176.094 -0.115 0.000 1.044 269 V CA 0.323 62.556 62.300 -0.112 0.000 1.095 269 V CB 0.573 32.352 31.823 -0.074 0.000 0.952 269 V HN 1.055 nan 8.190 nan 0.000 0.485 270 G N 2.497 111.240 108.800 -0.094 0.000 2.143 270 G HA2 0.007 3.965 3.960 -0.003 0.000 0.248 270 G HA3 0.007 3.965 3.960 -0.003 0.000 0.248 270 G C 0.344 175.189 174.900 -0.093 0.000 0.991 270 G CA 0.245 45.300 45.100 -0.075 0.000 0.689 270 G HN 2.249 nan 8.290 nan 0.000 0.522 271 A N 0.892 123.622 122.820 -0.150 0.000 2.290 271 A HA 0.787 5.106 4.320 -0.003 0.000 0.310 271 A C -1.143 176.412 177.584 -0.048 0.000 1.202 271 A CA -1.151 50.774 52.037 -0.186 0.000 0.837 271 A CB 0.809 19.494 19.000 -0.525 0.000 1.139 271 A HN 0.256 nan 8.150 nan 0.000 0.509 272 P HA 0.369 nan 4.420 nan 0.000 0.269 272 P C -0.827 176.587 177.300 0.191 0.000 1.209 272 P CA 0.432 63.589 63.100 0.096 0.000 0.776 272 P CB 0.572 32.325 31.700 0.089 0.000 0.876 273 I N 0.781 121.422 120.570 0.120 0.000 2.656 273 I HA 0.296 4.464 4.170 -0.003 0.000 0.292 273 I C 0.189 176.267 176.117 -0.065 0.000 1.144 273 I CA -0.715 60.657 61.300 0.120 0.000 1.038 273 I CB 2.799 40.929 38.000 0.217 0.000 1.244 273 I HN 0.248 nan 8.210 nan 0.000 0.420 274 E N 4.903 124.915 120.200 -0.313 0.000 2.212 274 E HA 0.573 4.922 4.350 -0.003 0.000 0.270 274 E C -0.789 175.492 176.600 -0.532 0.000 0.956 274 E CA -0.711 55.427 56.400 -0.436 0.000 0.825 274 E CB 2.337 31.713 29.700 -0.540 0.000 1.167 274 E HN 0.470 nan 8.360 nan 0.000 0.400 275 L N 2.341 123.419 121.223 -0.242 0.000 3.083 275 L HA 0.462 4.800 4.340 -0.003 0.000 0.286 275 L C -0.104 176.734 176.870 -0.054 0.000 1.307 275 L CA -0.271 54.485 54.840 -0.140 0.000 0.897 275 L CB 0.788 42.805 42.059 -0.069 0.000 1.306 275 L HN 0.686 nan 8.230 nan 0.000 0.569 276 G N -0.970 107.825 108.800 -0.007 0.000 2.329 276 G HA2 0.257 4.215 3.960 -0.003 0.000 0.308 276 G HA3 0.257 4.215 3.960 -0.003 0.000 0.308 276 G C -1.315 173.653 174.900 0.114 0.000 1.587 276 G CA -0.500 44.617 45.100 0.029 0.000 0.978 276 G HN 0.010 nan 8.290 nan 0.000 0.685 277 S N 0.000 115.793 115.700 0.156 0.000 2.498 277 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 277 S CA 0.000 58.303 58.200 0.171 0.000 1.107 277 S CB 0.000 63.375 63.200 0.292 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517