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 1e5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSHILGKIE LDQTRLAPDL AYLAAVPTVE XXXXEFSNGF WKHVPLWNXX DATA SEQUENCE XXXXXXXXXX XXXXXXQPTA HVEHVPYLKE IVTTVFDGTH LQMARSRNLK DATA SEQUENCE NAIVIPHRDF XXXXXXXXRY FRTFMVLEDS PLAFHSNEDT VIHMRPGEIW DATA SEQUENCE FLDAATVHSA VNFSEISRQS LCVDFAFDGP FDEKEIFADA TLYAPGSTPD DATA SEQUENCE LPERRPFTAE HRRRILSLGQ VIERENFRDI LFLLSKVHYK YDVHPSETYD DATA SEQUENCE WLIEISKQAG DEKMVVKAEQ IRDFAVEARA LSERFSLTSW 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 0.000 176.546 176.300 0.409 0.000 1.140 1 M CA 0.000 55.493 55.300 0.322 0.000 0.988 1 M CB 0.000 32.814 32.600 0.356 0.000 1.302 2 R N 1.767 122.476 120.500 0.349 0.000 2.641 2 R HA 0.493 4.835 4.340 0.004 0.000 0.269 2 R C -0.243 176.344 176.300 0.479 0.000 1.074 2 R CA -0.195 56.095 56.100 0.317 0.000 1.133 2 R CB 1.057 31.496 30.300 0.232 0.000 1.029 2 R HN 0.688 nan 8.270 nan 0.000 0.488 3 S N 2.596 118.454 115.700 0.264 0.000 2.576 3 S HA 0.178 4.650 4.470 0.004 0.000 0.276 3 S C -0.231 174.619 174.600 0.417 0.000 1.339 3 S CA -0.317 57.995 58.200 0.186 0.000 1.039 3 S CB 0.404 63.629 63.200 0.042 0.000 0.902 3 S HN 0.696 nan 8.310 nan 0.000 0.516 4 H N -0.828 118.472 119.070 0.383 0.000 2.969 4 H HA 0.358 4.916 4.556 0.003 0.000 0.304 4 H C -1.440 173.657 175.328 -0.385 0.000 1.400 4 H CA -0.971 55.069 56.048 -0.013 0.000 1.182 4 H CB -0.060 29.712 29.762 0.016 0.000 1.865 4 H HN 0.438 nan 8.280 nan 0.000 0.512 5 I N 1.624 121.706 120.570 -0.813 0.000 2.575 5 I HA -0.021 4.152 4.170 0.004 0.000 0.285 5 I C 1.173 177.108 176.117 -0.303 0.000 1.085 5 I CA -0.194 60.603 61.300 -0.838 0.000 1.403 5 I CB 0.841 38.315 38.000 -0.877 0.000 1.409 5 I HN 0.429 nan 8.210 nan 0.000 0.557 6 L N 4.758 125.854 121.223 -0.212 0.000 2.575 6 L HA 0.425 4.768 4.340 0.004 0.000 0.228 6 L C 0.885 177.583 176.870 -0.287 0.000 1.075 6 L CA 0.085 54.825 54.840 -0.167 0.000 0.867 6 L CB 0.223 42.391 42.059 0.181 0.000 1.097 6 L HN 0.862 nan 8.230 nan 0.000 0.485 7 G N -0.143 108.583 108.800 -0.122 0.000 2.325 7 G HA2 0.280 4.242 3.960 0.004 0.000 0.295 7 G HA3 0.280 4.242 3.960 0.004 0.000 0.295 7 G C -1.938 172.947 174.900 -0.024 0.000 1.274 7 G CA -0.534 44.499 45.100 -0.112 0.000 0.857 7 G HN -0.153 nan 8.290 nan 0.000 0.499 8 K N -0.267 120.134 120.400 0.002 0.000 2.575 8 K HA 0.490 4.813 4.320 0.004 0.000 0.255 8 K C -1.183 175.440 176.600 0.039 0.000 0.953 8 K CA -0.769 55.538 56.287 0.033 0.000 0.840 8 K CB 1.521 34.029 32.500 0.013 0.000 1.303 8 K HN 0.877 nan 8.250 nan 0.000 0.438 9 I N -0.329 120.276 120.570 0.058 0.000 2.924 9 I HA 0.608 4.780 4.170 0.004 0.000 0.316 9 I C -0.277 175.876 176.117 0.060 0.000 1.014 9 I CA -0.484 60.845 61.300 0.049 0.000 1.106 9 I CB 1.232 39.255 38.000 0.039 0.000 1.311 9 I HN 0.542 nan 8.210 nan 0.000 0.502 10 E N 2.005 122.245 120.200 0.067 0.000 2.204 10 E HA 0.601 4.953 4.350 0.004 0.000 0.276 10 E C -1.513 175.159 176.600 0.120 0.000 0.974 10 E CA -0.389 56.061 56.400 0.082 0.000 0.815 10 E CB 1.083 30.826 29.700 0.072 0.000 1.119 10 E HN 0.671 nan 8.360 nan 0.000 0.393 11 L N 3.340 124.646 121.223 0.138 0.000 2.272 11 L HA 0.327 4.669 4.340 0.004 0.000 0.289 11 L C -0.177 176.838 176.870 0.241 0.000 1.032 11 L CA -0.886 54.086 54.840 0.220 0.000 0.810 11 L CB 1.376 43.541 42.059 0.177 0.000 1.205 11 L HN 0.487 nan 8.230 nan 0.000 0.422 12 D N 2.491 123.103 120.400 0.355 0.000 2.359 12 D HA 0.007 4.649 4.640 0.004 0.000 0.250 12 D C 0.773 177.102 176.300 0.048 0.000 1.264 12 D CA 0.132 54.175 54.000 0.072 0.000 0.911 12 D CB 1.261 41.928 40.800 -0.220 0.000 1.056 12 D HN 0.468 nan 8.370 nan 0.000 0.499 13 Q N 1.950 121.785 119.800 0.058 0.000 1.956 13 Q HA -0.214 4.128 4.340 0.004 0.000 0.208 13 Q C 2.035 178.038 176.000 0.005 0.000 0.998 13 Q CA 3.025 58.864 55.803 0.060 0.000 0.855 13 Q CB -0.553 28.211 28.738 0.044 0.000 0.928 13 Q HN 0.678 nan 8.270 nan 0.000 0.418 14 T N -1.239 113.294 114.554 -0.035 0.000 2.685 14 T HA -0.234 4.118 4.350 0.004 0.000 0.268 14 T C 1.797 176.430 174.700 -0.112 0.000 1.034 14 T CA 1.529 63.596 62.100 -0.055 0.000 1.149 14 T CB -0.369 68.466 68.868 -0.056 0.000 0.860 14 T HN 0.237 nan 8.240 nan 0.000 0.449 15 R N 0.697 121.035 120.500 -0.270 0.000 2.235 15 R HA 0.072 4.414 4.340 0.004 0.000 0.213 15 R C 2.002 178.128 176.300 -0.290 0.000 1.059 15 R CA 1.031 56.847 56.100 -0.474 0.000 0.997 15 R CB -0.270 29.399 30.300 -1.052 0.000 0.884 15 R HN 0.537 nan 8.270 nan 0.000 0.462 16 L N -3.358 117.873 121.223 0.013 0.000 2.701 16 L HA 0.397 4.739 4.340 0.004 0.000 0.238 16 L C 1.731 178.706 176.870 0.175 0.000 1.106 16 L CA 0.717 55.768 54.840 0.351 0.000 0.898 16 L CB -0.851 41.551 42.059 0.571 0.000 1.188 16 L HN -0.163 nan 8.230 nan 0.000 0.508 17 A N 2.120 124.998 122.820 0.096 0.000 1.883 17 A HA -0.017 4.305 4.320 0.004 0.000 0.217 17 A C 0.274 177.906 177.584 0.080 0.000 1.186 17 A CA 1.997 54.080 52.037 0.075 0.000 0.624 17 A CB -2.008 17.018 19.000 0.044 0.000 0.822 17 A HN 0.525 nan 8.150 nan 0.000 0.444 18 P HA -0.146 nan 4.420 nan 0.000 0.217 18 P C 0.235 177.614 177.300 0.131 0.000 1.150 18 P CA 1.604 64.757 63.100 0.087 0.000 0.832 18 P CB -0.203 31.537 31.700 0.067 0.000 0.787 19 D N -0.012 120.475 120.400 0.145 0.000 2.123 19 D HA -0.108 4.534 4.640 0.004 0.000 0.196 19 D C 2.167 178.585 176.300 0.196 0.000 0.992 19 D CA 0.956 55.064 54.000 0.179 0.000 0.833 19 D CB -0.819 40.088 40.800 0.178 0.000 0.954 19 D HN 0.159 nan 8.370 nan 0.000 0.455 20 L N 0.290 121.599 121.223 0.144 0.000 2.046 20 L HA -0.137 4.205 4.340 0.004 0.000 0.208 20 L C 2.484 179.409 176.870 0.091 0.000 1.077 20 L CA 1.110 56.015 54.840 0.108 0.000 0.747 20 L CB -0.551 41.558 42.059 0.084 0.000 0.896 20 L HN 0.014 nan 8.230 nan 0.000 0.432 21 A N -0.462 122.413 122.820 0.091 0.000 1.908 21 A HA -0.294 4.029 4.320 0.004 0.000 0.218 21 A C 2.212 179.835 177.584 0.064 0.000 1.181 21 A CA 1.747 53.822 52.037 0.062 0.000 0.627 21 A CB -0.904 18.134 19.000 0.064 0.000 0.818 21 A HN 0.495 nan 8.150 nan 0.000 0.445 22 Y N 0.513 120.822 120.300 0.015 0.000 2.089 22 Y HA -0.187 4.365 4.550 0.004 0.000 0.282 22 Y C 1.999 177.892 175.900 -0.012 0.000 1.139 22 Y CA 2.009 60.108 58.100 -0.000 0.000 1.123 22 Y CB -0.386 38.086 38.460 0.020 0.000 0.980 22 Y HN 0.202 nan 8.280 nan 0.000 0.493 23 L N 0.023 121.289 121.223 0.073 0.000 2.079 23 L HA -0.258 4.085 4.340 0.004 0.000 0.210 23 L C 2.706 179.518 176.870 -0.098 0.000 1.081 23 L CA 1.229 56.048 54.840 -0.036 0.000 0.752 23 L CB -0.987 41.112 42.059 0.066 0.000 0.896 23 L HN 0.414 nan 8.230 nan 0.000 0.433 24 A N -0.580 122.212 122.820 -0.047 0.000 2.121 24 A HA 0.036 4.359 4.320 0.004 0.000 0.218 24 A C 2.275 179.811 177.584 -0.082 0.000 1.154 24 A CA 1.563 53.580 52.037 -0.034 0.000 0.679 24 A CB -0.330 18.658 19.000 -0.020 0.000 0.795 24 A HN 0.428 nan 8.150 nan 0.000 0.458 25 A N -1.372 121.348 122.820 -0.168 0.000 2.108 25 A HA 0.447 4.769 4.320 0.004 0.000 0.206 25 A C 0.843 178.291 177.584 -0.227 0.000 1.212 25 A CA 0.108 52.045 52.037 -0.166 0.000 0.843 25 A CB -0.235 18.676 19.000 -0.148 0.000 0.902 25 A HN 0.273 nan 8.150 nan 0.000 0.477 26 V N 2.278 121.954 119.914 -0.397 0.000 2.584 26 V HA -0.011 4.111 4.120 0.004 0.000 0.303 26 V C -1.216 174.774 176.094 -0.173 0.000 1.035 26 V CA -0.256 61.824 62.300 -0.368 0.000 1.172 26 V CB 1.287 32.789 31.823 -0.534 0.000 0.896 26 V HN 0.336 nan 8.190 nan 0.000 0.486 27 P HA -0.088 nan 4.420 nan 0.000 0.215 27 P C 0.697 177.969 177.300 -0.046 0.000 1.157 27 P CA 1.683 64.748 63.100 -0.059 0.000 0.868 27 P CB -0.185 31.492 31.700 -0.039 0.000 0.788 28 T N -4.090 110.457 114.554 -0.012 0.000 0.541 28 T HA -0.161 4.191 4.350 0.004 0.000 0.774 28 T C 0.499 175.194 174.700 -0.009 0.000 0.992 28 T CA 0.275 62.376 62.100 0.003 0.000 4.077 28 T CB -1.743 67.105 68.868 -0.032 0.000 2.303 28 T HN 0.133 nan 8.240 nan 0.000 0.398 29 V N -1.304 118.611 119.914 0.002 0.000 4.410 29 V HA 0.972 5.094 4.120 0.004 0.000 0.268 29 V C 0.674 176.756 176.094 -0.019 0.000 1.081 29 V CA 0.941 63.238 62.300 -0.004 0.000 0.733 29 V CB -0.233 31.596 31.823 0.009 0.000 1.170 29 V HN 2.049 nan 8.190 nan 0.000 0.374 36 F N 0.676 120.612 119.950 -0.023 0.000 3.009 36 F HA 0.219 4.748 4.527 0.003 0.000 0.443 36 F C 0.164 175.948 175.800 -0.027 0.000 1.087 36 F CA -0.162 57.914 58.000 0.127 0.000 1.182 36 F CB 0.382 39.420 39.000 0.064 0.000 2.736 36 F HN 0.136 nan 8.300 nan 0.000 0.538 37 S N 0.086 115.814 115.700 0.047 0.000 2.356 37 S HA 0.182 4.654 4.470 0.004 0.000 0.179 37 S C 0.385 174.775 174.600 -0.350 0.000 0.940 37 S CA 0.563 58.551 58.200 -0.353 0.000 0.955 37 S CB -0.088 62.733 63.200 -0.631 0.000 0.861 37 S HN 0.614 nan 8.310 nan 0.000 0.527 38 N N 0.375 119.014 118.700 -0.102 0.000 4.249 38 N HA -0.110 4.633 4.740 0.004 0.000 0.328 38 N C -0.038 175.562 175.510 0.150 0.000 2.186 38 N CA 0.561 53.508 53.050 -0.173 0.000 2.868 38 N CB -1.243 36.688 38.487 -0.927 0.000 0.335 38 N HN 0.899 nan 8.380 nan 0.000 0.668 39 G N 2.276 111.171 108.800 0.158 0.000 2.719 39 G HA2 -0.254 3.709 3.960 0.004 0.000 0.454 39 G HA3 -0.254 3.709 3.960 0.004 0.000 0.454 39 G C -0.005 175.067 174.900 0.287 0.000 1.353 39 G CA 0.356 45.573 45.100 0.195 0.000 0.923 39 G HN 1.112 nan 8.290 nan 0.000 0.554 40 F N 1.268 121.233 119.950 0.026 0.000 2.504 40 F HA 0.561 5.090 4.527 0.004 0.000 0.369 40 F C 0.534 176.370 175.800 0.059 0.000 1.082 40 F CA -0.077 57.858 58.000 -0.109 0.000 1.216 40 F CB 0.198 39.131 39.000 -0.112 0.000 1.108 40 F HN 0.700 nan 8.300 nan 0.000 0.554 41 W N 6.410 127.343 121.300 -0.612 0.000 3.138 41 W HA 0.662 5.325 4.660 0.003 0.000 0.331 41 W C -2.056 174.101 176.519 -0.603 0.000 1.166 41 W CA -1.605 55.516 57.345 -0.374 0.000 1.212 41 W CB 0.892 30.280 29.460 -0.120 0.000 1.399 41 W HN 0.643 nan 8.180 nan 0.000 0.514 42 K N 2.744 123.028 120.400 -0.194 0.000 2.565 42 K HA 0.373 4.695 4.320 0.004 0.000 0.251 42 K C -1.824 174.917 176.600 0.235 0.000 0.956 42 K CA -0.671 55.524 56.287 -0.153 0.000 0.809 42 K CB 1.109 33.419 32.500 -0.317 0.000 1.267 42 K HN 0.746 nan 8.250 nan 0.000 0.438 43 H N 1.048 120.108 119.070 -0.017 0.000 2.492 43 H HA 0.467 5.025 4.556 0.003 0.000 0.345 43 H C -1.003 174.295 175.328 -0.050 0.000 1.136 43 H CA -0.742 55.308 56.048 0.002 0.000 1.202 43 H CB 2.086 31.877 29.762 0.048 0.000 1.524 43 H HN 0.184 nan 8.280 nan 0.000 0.506 44 V N 5.652 125.579 119.914 0.022 0.000 2.357 44 V HA 0.247 4.369 4.120 0.004 0.000 0.281 44 V C -2.235 173.827 176.094 -0.054 0.000 1.015 44 V CA -1.769 60.464 62.300 -0.112 0.000 0.827 44 V CB 1.466 33.141 31.823 -0.247 0.000 1.018 44 V HN 0.703 nan 8.190 nan 0.000 0.432 45 P HA 0.077 nan 4.420 nan 0.000 0.265 45 P C -0.267 177.072 177.300 0.064 0.000 1.193 45 P CA 0.105 63.246 63.100 0.069 0.000 0.765 45 P CB 1.794 33.549 31.700 0.093 0.000 0.823 46 L N 1.677 122.936 121.223 0.059 0.000 3.174 46 L HA 0.426 4.768 4.340 0.004 0.000 0.283 46 L C -0.376 176.414 176.870 -0.133 0.000 1.187 46 L CA 0.430 55.266 54.840 -0.007 0.000 1.018 46 L CB -0.017 42.135 42.059 0.156 0.000 1.433 46 L HN 0.534 nan 8.230 nan 0.000 0.593 47 W N 0.264 121.560 121.300 -0.007 0.000 4.117 47 W HA 0.210 4.871 4.660 0.002 0.000 0.297 47 W C -0.569 175.931 176.519 -0.032 0.000 1.208 47 W CA -0.774 56.553 57.345 -0.029 0.000 1.327 47 W CB 0.811 30.227 29.460 -0.073 0.000 1.178 47 W HN -0.101 nan 8.180 nan 0.000 0.457 68 P HA 0.423 nan 4.420 nan 0.000 0.272 68 P C -0.258 176.749 177.300 -0.488 0.000 1.243 68 P CA 0.173 62.761 63.100 -0.853 0.000 0.803 68 P CB 0.781 32.173 31.700 -0.513 0.000 0.974 69 T N -0.903 113.353 114.554 -0.497 0.000 2.900 69 T HA 0.475 4.827 4.350 0.004 0.000 0.295 69 T C 1.044 175.620 174.700 -0.208 0.000 1.044 69 T CA -0.050 61.903 62.100 -0.245 0.000 0.995 69 T CB 0.905 69.698 68.868 -0.125 0.000 1.072 69 T HN 0.290 nan 8.240 nan 0.000 0.473 70 A N 2.119 124.829 122.820 -0.182 0.000 2.148 70 A HA -0.178 4.144 4.320 0.004 0.000 0.222 70 A C 1.740 179.232 177.584 -0.153 0.000 1.161 70 A CA 1.703 53.630 52.037 -0.182 0.000 0.662 70 A CB -0.785 18.100 19.000 -0.192 0.000 0.799 70 A HN 0.924 nan 8.150 nan 0.000 0.466 71 H N -0.939 118.128 119.070 -0.004 0.000 2.470 71 H HA -0.024 4.534 4.556 0.003 0.000 0.289 71 H C 2.238 177.500 175.328 -0.111 0.000 1.033 71 H CA 1.298 57.376 56.048 0.050 0.000 1.331 71 H CB -0.415 29.432 29.762 0.142 0.000 1.414 71 H HN 0.342 nan 8.280 nan 0.000 0.545 72 V N 1.841 121.709 119.914 -0.076 0.000 2.218 72 V HA -0.292 3.830 4.120 0.004 0.000 0.251 72 V C 2.411 178.443 176.094 -0.104 0.000 1.057 72 V CA 2.158 64.370 62.300 -0.146 0.000 1.022 72 V CB -0.419 31.229 31.823 -0.291 0.000 0.645 72 V HN 0.360 nan 8.190 nan 0.000 0.451 73 E N -0.654 119.476 120.200 -0.118 0.000 2.160 73 E HA -0.188 4.164 4.350 0.004 0.000 0.195 73 E C 1.313 177.821 176.600 -0.154 0.000 0.991 73 E CA 0.861 57.190 56.400 -0.119 0.000 0.810 73 E CB -0.588 29.023 29.700 -0.147 0.000 0.742 73 E HN 0.769 nan 8.360 nan 0.000 0.466 74 H N 0.662 119.579 119.070 -0.254 0.000 3.216 74 H HA 0.127 4.685 4.556 0.004 0.000 0.263 74 H C -0.514 174.419 175.328 -0.658 0.000 1.601 74 H CA -0.420 55.369 56.048 -0.431 0.000 1.509 74 H CB -0.559 28.900 29.762 -0.504 0.000 1.759 74 H HN -0.240 nan 8.280 nan 0.000 0.533 75 V N 3.959 123.761 119.914 -0.187 0.000 4.139 75 V HA -0.183 3.939 4.120 0.004 0.000 0.423 75 V C -1.516 174.545 176.094 -0.056 0.000 0.673 75 V CA -0.016 62.214 62.300 -0.118 0.000 1.778 75 V CB -0.737 30.998 31.823 -0.146 0.000 2.178 75 V HN 0.737 nan 8.190 nan 0.000 0.486 76 P HA -0.190 nan 4.420 nan 0.000 0.216 76 P C 1.527 178.935 177.300 0.180 0.000 1.153 76 P CA 1.790 64.942 63.100 0.087 0.000 0.844 76 P CB 0.218 31.961 31.700 0.071 0.000 0.787 77 Y N 1.726 122.051 120.300 0.042 0.000 2.108 77 Y HA -0.260 4.292 4.550 0.004 0.000 0.274 77 Y C 2.312 178.258 175.900 0.076 0.000 1.229 77 Y CA 1.393 59.525 58.100 0.054 0.000 1.129 77 Y CB -1.536 36.954 38.460 0.050 0.000 0.946 77 Y HN -0.153 nan 8.280 nan 0.000 0.509 78 L N -0.216 121.036 121.223 0.047 0.000 2.156 78 L HA -0.185 4.157 4.340 0.004 0.000 0.208 78 L C 2.568 179.490 176.870 0.086 0.000 1.095 78 L CA 1.586 56.407 54.840 -0.032 0.000 0.770 78 L CB -0.612 41.469 42.059 0.038 0.000 0.914 78 L HN 0.143 nan 8.230 nan 0.000 0.439 79 K N 0.674 121.171 120.400 0.162 0.000 2.097 79 K HA -0.236 4.086 4.320 0.004 0.000 0.206 79 K C 1.929 178.647 176.600 0.196 0.000 1.049 79 K CA 1.491 57.940 56.287 0.269 0.000 0.933 79 K CB 0.128 32.757 32.500 0.215 0.000 0.717 79 K HN 0.300 nan 8.250 nan 0.000 0.442 80 E N 0.647 120.928 120.200 0.134 0.000 2.001 80 E HA -0.162 4.190 4.350 0.004 0.000 0.193 80 E C 2.055 178.682 176.600 0.046 0.000 0.994 80 E CA 1.330 57.795 56.400 0.107 0.000 0.815 80 E CB -0.115 29.680 29.700 0.159 0.000 0.770 80 E HN 0.248 nan 8.360 nan 0.000 0.453 81 I N 0.713 121.264 120.570 -0.032 0.000 2.103 81 I HA -0.359 3.813 4.170 0.004 0.000 0.241 81 I C 2.638 178.756 176.117 0.003 0.000 1.036 81 I CA 1.715 62.970 61.300 -0.075 0.000 1.300 81 I CB -0.507 37.381 38.000 -0.188 0.000 1.010 81 I HN 0.208 nan 8.210 nan 0.000 0.406 82 V N 0.505 120.447 119.914 0.047 0.000 2.667 82 V HA -0.211 3.911 4.120 0.004 0.000 0.252 82 V C 2.413 178.488 176.094 -0.032 0.000 1.065 82 V CA 2.478 64.814 62.300 0.060 0.000 1.083 82 V CB -0.597 31.178 31.823 -0.081 0.000 0.692 82 V HN 0.685 nan 8.190 nan 0.000 0.468 83 T N -0.991 113.553 114.554 -0.017 0.000 2.732 83 T HA -0.178 4.174 4.350 0.004 0.000 0.261 83 T C 1.978 176.681 174.700 0.005 0.000 1.040 83 T CA 2.093 64.186 62.100 -0.012 0.000 1.145 83 T CB -1.182 67.725 68.868 0.066 0.000 0.866 83 T HN 0.739 nan 8.240 nan 0.000 0.427 84 T N 1.881 116.441 114.554 0.011 0.000 2.523 84 T HA -0.147 4.205 4.350 0.004 0.000 0.253 84 T C 1.988 176.666 174.700 -0.038 0.000 1.139 84 T CA 1.669 63.771 62.100 0.003 0.000 1.230 84 T CB -1.290 67.583 68.868 0.010 0.000 0.871 84 T HN 0.165 nan 8.240 nan 0.000 0.396 85 V N 1.472 121.309 119.914 -0.128 0.000 2.233 85 V HA -0.121 4.001 4.120 0.004 0.000 0.256 85 V C 1.568 177.393 176.094 -0.449 0.000 1.069 85 V CA 1.775 63.865 62.300 -0.351 0.000 1.054 85 V CB -1.288 30.081 31.823 -0.756 0.000 0.664 85 V HN 0.550 nan 8.190 nan 0.000 0.453 86 F N -0.199 119.730 119.950 -0.036 0.000 2.403 86 F HA 0.516 5.045 4.527 0.003 0.000 0.326 86 F C 0.263 176.084 175.800 0.036 0.000 1.081 86 F CA -1.058 56.929 58.000 -0.021 0.000 1.041 86 F CB 0.320 39.349 39.000 0.048 0.000 1.234 86 F HN -0.040 nan 8.300 nan 0.000 0.503 87 D N 0.404 121.008 120.400 0.339 0.000 2.177 87 D HA 0.249 4.891 4.640 0.004 0.000 0.247 87 D C 0.558 177.078 176.300 0.367 0.000 1.063 87 D CA -0.392 53.822 54.000 0.356 0.000 0.867 87 D CB 1.841 42.934 40.800 0.489 0.000 1.168 87 D HN 0.705 nan 8.370 nan 0.000 0.445 88 G N 1.638 110.549 108.800 0.184 0.000 3.448 88 G HA2 -0.036 3.926 3.960 0.004 0.000 0.261 88 G HA3 -0.036 3.926 3.960 0.004 0.000 0.261 88 G C 1.201 176.178 174.900 0.129 0.000 1.173 88 G CA 0.442 45.584 45.100 0.071 0.000 0.835 88 G HN 0.591 nan 8.290 nan 0.000 0.534 89 T N -2.494 112.202 114.554 0.236 0.000 3.067 89 T HA -0.005 4.347 4.350 0.004 0.000 0.261 89 T C 1.685 176.387 174.700 0.003 0.000 1.110 89 T CA 1.244 63.357 62.100 0.021 0.000 1.113 89 T CB -0.435 68.351 68.868 -0.138 0.000 0.917 89 T HN 0.684 nan 8.240 nan 0.000 0.499 90 H N -1.112 117.830 119.070 -0.213 0.000 3.017 90 H HA 0.468 5.027 4.556 0.005 0.000 0.255 90 H C 0.742 175.836 175.328 -0.390 0.000 0.990 90 H CA -1.124 54.660 56.048 -0.440 0.000 1.205 90 H CB -0.024 29.199 29.762 -0.899 0.000 1.460 90 H HN 0.208 nan 8.280 nan 0.000 0.478 91 L N 3.470 124.497 121.223 -0.327 0.000 2.485 91 L HA -0.004 4.338 4.340 0.004 0.000 0.275 91 L C 0.338 176.950 176.870 -0.431 0.000 1.207 91 L CA 0.549 54.924 54.840 -0.775 0.000 0.855 91 L CB 0.584 42.212 42.059 -0.718 0.000 1.114 91 L HN 0.687 nan 8.230 nan 0.000 0.485 92 Q N 4.735 124.283 119.800 -0.420 0.000 1.956 92 Q HA 0.469 4.811 4.340 0.004 0.000 0.217 92 Q C -0.468 175.491 176.000 -0.068 0.000 0.835 92 Q CA -0.211 55.498 55.803 -0.157 0.000 0.974 92 Q CB 0.189 28.897 28.738 -0.050 0.000 1.258 92 Q HN 0.716 nan 8.270 nan 0.000 0.406 93 M N 0.393 119.917 119.600 -0.127 0.000 2.913 93 M HA 0.572 5.054 4.480 0.004 0.000 0.233 93 M C -2.384 173.860 176.300 -0.094 0.000 0.802 93 M CA 0.052 55.341 55.300 -0.018 0.000 0.845 93 M CB 1.109 33.727 32.600 0.031 0.000 1.644 93 M HN 0.381 nan 8.290 nan 0.000 0.596 94 A N 3.728 126.574 122.820 0.044 0.000 2.566 94 A HA 0.988 5.310 4.320 0.004 0.000 0.297 94 A C -1.598 176.037 177.584 0.084 0.000 1.059 94 A CA -0.641 51.409 52.037 0.022 0.000 0.691 94 A CB 1.777 20.852 19.000 0.125 0.000 1.282 94 A HN 0.990 nan 8.150 nan 0.000 0.401 95 R N 0.039 120.537 120.500 -0.003 0.000 2.712 95 R HA 0.730 5.072 4.340 0.004 0.000 0.272 95 R C -0.529 175.713 176.300 -0.096 0.000 1.032 95 R CA -0.358 55.731 56.100 -0.018 0.000 0.874 95 R CB 1.170 31.465 30.300 -0.010 0.000 1.256 95 R HN 0.997 nan 8.270 nan 0.000 0.468 96 S N 0.623 116.270 115.700 -0.088 0.000 2.654 96 S HA 0.673 5.145 4.470 0.004 0.000 0.283 96 S C -0.335 174.153 174.600 -0.187 0.000 1.180 96 S CA -0.990 57.137 58.200 -0.122 0.000 1.021 96 S CB 1.291 64.459 63.200 -0.055 0.000 1.018 96 S HN 0.625 nan 8.310 nan 0.000 0.532 97 R N 1.106 121.479 120.500 -0.212 0.000 2.512 97 R HA 0.407 4.749 4.340 0.004 0.000 0.291 97 R C -1.231 175.042 176.300 -0.046 0.000 1.097 97 R CA -0.248 55.704 56.100 -0.247 0.000 0.940 97 R CB 1.674 31.754 30.300 -0.367 0.000 1.198 97 R HN 0.858 nan 8.270 nan 0.000 0.429 98 N N 2.509 121.244 118.700 0.059 0.000 2.384 98 N HA 0.641 5.383 4.740 0.004 0.000 0.301 98 N C -1.625 174.030 175.510 0.242 0.000 1.133 98 N CA -0.693 52.458 53.050 0.169 0.000 0.853 98 N CB 1.469 40.105 38.487 0.248 0.000 1.241 98 N HN 0.230 nan 8.380 nan 0.000 0.502 99 L N 1.822 123.198 121.223 0.254 0.000 2.505 99 L HA 0.502 4.844 4.340 0.004 0.000 0.266 99 L C -1.804 175.191 176.870 0.210 0.000 0.954 99 L CA -0.323 54.666 54.840 0.248 0.000 0.852 99 L CB 1.591 43.730 42.059 0.134 0.000 1.282 99 L HN 0.529 nan 8.230 nan 0.000 0.403 100 K N 3.834 124.398 120.400 0.273 0.000 2.501 100 K HA 0.492 4.814 4.320 0.004 0.000 0.252 100 K C -0.517 176.142 176.600 0.097 0.000 0.934 100 K CA -0.901 55.457 56.287 0.119 0.000 0.797 100 K CB 1.761 34.261 32.500 0.000 0.000 1.270 100 K HN 0.584 nan 8.250 nan 0.000 0.431 101 N N 0.852 119.572 118.700 0.033 0.000 2.705 101 N HA -0.233 4.509 4.740 0.004 0.000 0.255 101 N C -1.482 174.043 175.510 0.025 0.000 1.008 101 N CA 1.304 54.373 53.050 0.033 0.000 0.742 101 N CB -0.509 38.006 38.487 0.047 0.000 0.906 101 N HN 0.738 nan 8.380 nan 0.000 0.541 102 A N 0.052 122.848 122.820 -0.040 0.000 2.610 102 A HA 0.841 5.163 4.320 0.004 0.000 0.291 102 A C -0.901 176.559 177.584 -0.207 0.000 1.086 102 A CA -0.695 51.299 52.037 -0.073 0.000 0.677 102 A CB 1.848 20.878 19.000 0.049 0.000 1.278 102 A HN 0.251 nan 8.150 nan 0.000 0.414 103 I N 0.726 121.156 120.570 -0.233 0.000 2.619 103 I HA 0.678 4.850 4.170 0.004 0.000 0.292 103 I C -1.206 174.784 176.117 -0.211 0.000 1.100 103 I CA -0.938 60.210 61.300 -0.253 0.000 1.043 103 I CB 1.996 39.859 38.000 -0.228 0.000 1.239 103 I HN 0.852 nan 8.210 nan 0.000 0.420 104 V N 8.283 128.132 119.914 -0.108 0.000 2.435 104 V HA 0.543 4.665 4.120 0.004 0.000 0.290 104 V C 0.096 176.221 176.094 0.051 0.000 1.030 104 V CA -0.614 61.648 62.300 -0.062 0.000 0.881 104 V CB 1.413 33.230 31.823 -0.011 0.000 0.983 104 V HN 0.697 nan 8.190 nan 0.000 0.445 105 I N 5.009 125.614 120.570 0.059 0.000 2.754 105 I HA 0.461 4.633 4.170 0.004 0.000 0.285 105 I C -2.134 174.114 176.117 0.219 0.000 1.166 105 I CA -1.679 59.702 61.300 0.136 0.000 1.417 105 I CB 0.677 38.750 38.000 0.123 0.000 1.382 105 I HN 0.440 nan 8.210 nan 0.000 0.588 106 P HA 0.075 nan 4.420 nan 0.000 0.264 106 P C -0.959 176.435 177.300 0.157 0.000 1.193 106 P CA 0.780 63.908 63.100 0.048 0.000 0.763 106 P CB 0.216 31.837 31.700 -0.133 0.000 0.810 107 H N 1.363 120.305 119.070 -0.213 0.000 3.024 107 H HA 0.413 4.971 4.556 0.003 0.000 0.324 107 H C -0.922 174.213 175.328 -0.322 0.000 1.347 107 H CA -1.092 54.825 56.048 -0.219 0.000 1.182 107 H CB 0.947 30.616 29.762 -0.155 0.000 1.889 107 H HN 0.449 nan 8.280 nan 0.000 0.528 108 R N 0.785 121.155 120.500 -0.217 0.000 2.604 108 R HA 0.363 4.705 4.340 0.004 0.000 0.287 108 R C -0.927 175.391 176.300 0.030 0.000 0.970 108 R CA -0.660 55.376 56.100 -0.107 0.000 0.946 108 R CB 1.250 31.539 30.300 -0.018 0.000 1.127 108 R HN 0.386 nan 8.270 nan 0.000 0.473 109 D N 0.161 120.675 120.400 0.191 0.000 2.137 109 D HA 0.069 4.711 4.640 0.004 0.000 0.202 109 D C -0.437 175.959 176.300 0.160 0.000 0.970 109 D CA 1.424 55.553 54.000 0.214 0.000 0.837 109 D CB 0.114 41.092 40.800 0.298 0.000 0.981 109 D HN 0.268 nan 8.370 nan 0.000 0.475 120 Y N 3.413 123.837 120.300 0.207 0.000 2.417 120 Y HA 0.677 5.229 4.550 0.003 0.000 0.336 120 Y C 0.463 176.583 175.900 0.367 0.000 0.961 120 Y CA -2.107 56.127 58.100 0.223 0.000 1.215 120 Y CB 0.421 38.964 38.460 0.137 0.000 1.120 120 Y HN 0.523 nan 8.280 nan 0.000 0.499 121 F N 4.937 124.958 119.950 0.118 0.000 1.885 121 F HA 0.171 4.701 4.527 0.005 0.000 0.204 121 F C 0.505 176.308 175.800 0.005 0.000 0.925 121 F CA 1.638 59.769 58.000 0.219 0.000 1.177 121 F CB 0.042 39.191 39.000 0.247 0.000 2.046 121 F HN 0.599 nan 8.300 nan 0.000 0.538 122 R N -0.228 120.243 120.500 -0.048 0.000 7.363 122 R HA 0.088 4.430 4.340 0.004 0.000 0.261 122 R C -1.783 174.383 176.300 -0.222 0.000 0.794 122 R CA 0.496 56.476 56.100 -0.199 0.000 1.826 122 R CB -1.321 28.812 30.300 -0.278 0.000 1.258 122 R HN 0.875 nan 8.270 nan 0.000 0.877 123 T N 1.008 115.520 114.554 -0.069 0.000 2.940 123 T HA 0.815 5.167 4.350 0.004 0.000 0.288 123 T C -0.747 173.971 174.700 0.030 0.000 1.033 123 T CA -0.651 61.435 62.100 -0.024 0.000 1.033 123 T CB 1.660 70.542 68.868 0.023 0.000 1.079 123 T HN 0.328 nan 8.240 nan 0.000 0.496 124 F N 1.841 121.754 119.950 -0.061 0.000 2.573 124 F HA 0.651 5.180 4.527 0.003 0.000 0.316 124 F C -1.047 174.765 175.800 0.020 0.000 1.148 124 F CA -1.325 56.632 58.000 -0.073 0.000 0.940 124 F CB 2.300 41.185 39.000 -0.192 0.000 1.214 124 F HN 0.790 nan 8.300 nan 0.000 0.448 125 M N 7.993 127.601 119.600 0.014 0.000 2.151 125 M HA 0.437 4.919 4.480 0.004 0.000 0.290 125 M C -1.906 174.432 176.300 0.064 0.000 0.965 125 M CA -0.751 54.640 55.300 0.152 0.000 0.930 125 M CB 1.455 34.114 32.600 0.099 0.000 1.560 125 M HN 0.487 nan 8.290 nan 0.000 0.438 126 V N 5.739 125.795 119.914 0.237 0.000 2.614 126 V HA 0.115 4.237 4.120 0.004 0.000 0.291 126 V C 0.319 176.473 176.094 0.101 0.000 1.049 126 V CA -0.075 62.337 62.300 0.187 0.000 1.038 126 V CB 1.316 33.250 31.823 0.185 0.000 0.980 126 V HN 0.908 nan 8.190 nan 0.000 0.481 127 L N 5.652 126.914 121.223 0.065 0.000 2.616 127 L HA 0.456 4.798 4.340 0.004 0.000 0.229 127 L C 0.744 177.659 176.870 0.076 0.000 1.110 127 L CA 0.700 55.577 54.840 0.061 0.000 0.884 127 L CB -0.895 41.188 42.059 0.040 0.000 1.115 127 L HN 0.757 nan 8.230 nan 0.000 0.481 128 E N -1.585 118.660 120.200 0.075 0.000 2.446 128 E HA 0.213 4.565 4.350 0.004 0.000 0.276 128 E C -1.206 175.437 176.600 0.072 0.000 0.969 128 E CA -0.809 55.633 56.400 0.070 0.000 0.800 128 E CB 1.500 31.233 29.700 0.056 0.000 1.341 128 E HN -0.211 nan 8.360 nan 0.000 0.460 129 D N 0.945 121.387 120.400 0.071 0.000 2.441 129 D HA 0.123 4.765 4.640 0.004 0.000 0.221 129 D C -1.275 175.063 176.300 0.064 0.000 1.156 129 D CA 0.034 54.084 54.000 0.083 0.000 0.896 129 D CB 0.628 41.472 40.800 0.074 0.000 1.028 129 D HN 0.267 nan 8.370 nan 0.000 0.509 130 S N 4.442 120.180 115.700 0.063 0.000 2.516 130 S HA 0.374 4.846 4.470 0.004 0.000 0.268 130 S C -1.768 172.869 174.600 0.061 0.000 1.251 130 S CA -1.558 56.659 58.200 0.028 0.000 1.153 130 S CB 1.116 64.310 63.200 -0.010 0.000 1.009 130 S HN 0.251 nan 8.310 nan 0.000 0.479 131 P HA -0.064 nan 4.420 nan 0.000 0.216 131 P C 0.531 177.794 177.300 -0.060 0.000 1.150 131 P CA 1.077 64.187 63.100 0.016 0.000 0.843 131 P CB 0.133 31.830 31.700 -0.004 0.000 0.787 132 L N -1.902 119.294 121.223 -0.045 0.000 2.783 132 L HA 0.322 4.664 4.340 0.004 0.000 0.236 132 L C 0.560 177.288 176.870 -0.237 0.000 1.225 132 L CA -0.707 54.139 54.840 0.009 0.000 1.026 132 L CB -0.351 41.826 42.059 0.197 0.000 1.314 132 L HN -0.115 nan 8.230 nan 0.000 0.489 133 A N 0.084 122.561 122.820 -0.572 0.000 2.304 133 A HA 0.813 5.135 4.320 0.004 0.000 0.323 133 A C -0.925 176.034 177.584 -1.041 0.000 1.195 133 A CA -0.136 51.552 52.037 -0.581 0.000 0.826 133 A CB 0.560 19.372 19.000 -0.314 0.000 1.184 133 A HN 0.163 nan 8.150 nan 0.000 0.496 134 F N -0.268 119.574 119.950 -0.181 0.000 2.664 134 F HA 0.614 5.143 4.527 0.003 0.000 0.317 134 F C -0.121 175.557 175.800 -0.203 0.000 1.108 134 F CA -0.461 57.489 58.000 -0.085 0.000 0.957 134 F CB 1.877 40.954 39.000 0.129 0.000 1.365 134 F HN 0.625 nan 8.300 nan 0.000 0.475 135 H N -0.840 118.333 119.070 0.171 0.000 2.821 135 H HA 0.751 5.309 4.556 0.004 0.000 0.373 135 H C -1.077 174.296 175.328 0.075 0.000 1.165 135 H CA -0.969 55.099 56.048 0.032 0.000 1.154 135 H CB 2.172 31.716 29.762 -0.362 0.000 1.765 135 H HN 0.595 nan 8.280 nan 0.000 0.549 136 S N 1.377 117.141 115.700 0.106 0.000 2.569 136 S HA 0.589 5.061 4.470 0.004 0.000 0.280 136 S C -0.925 173.637 174.600 -0.064 0.000 1.111 136 S CA -1.003 57.164 58.200 -0.055 0.000 0.887 136 S CB 2.029 65.126 63.200 -0.171 0.000 1.095 136 S HN 0.780 nan 8.310 nan 0.000 0.476 137 N N 0.493 119.124 118.700 -0.116 0.000 2.578 137 N HA 0.293 5.035 4.740 0.004 0.000 0.282 137 N C -0.415 175.006 175.510 -0.148 0.000 1.119 137 N CA -0.336 52.651 53.050 -0.106 0.000 0.948 137 N CB 0.711 39.143 38.487 -0.092 0.000 1.546 137 N HN 0.724 nan 8.380 nan 0.000 0.525 138 E N 0.797 120.862 120.200 -0.225 0.000 3.287 138 E HA -0.312 4.040 4.350 0.004 0.000 0.405 138 E C -0.432 175.864 176.600 -0.507 0.000 1.541 138 E CA 1.600 57.811 56.400 -0.315 0.000 1.405 138 E CB -0.678 29.017 29.700 -0.007 0.000 1.576 138 E HN 0.756 nan 8.360 nan 0.000 0.474 139 D N 0.940 121.219 120.400 -0.201 0.000 2.328 139 D HA 0.051 4.693 4.640 0.004 0.000 0.226 139 D C 0.506 176.756 176.300 -0.083 0.000 1.066 139 D CA 0.516 54.435 54.000 -0.136 0.000 0.861 139 D CB 0.215 41.028 40.800 0.021 0.000 0.912 139 D HN 0.097 nan 8.370 nan 0.000 0.521 140 T N -0.062 114.442 114.554 -0.084 0.000 2.888 140 T HA 0.444 4.796 4.350 0.004 0.000 0.284 140 T C -0.729 173.931 174.700 -0.066 0.000 1.017 140 T CA -0.536 61.544 62.100 -0.035 0.000 1.022 140 T CB 1.942 70.827 68.868 0.028 0.000 1.013 140 T HN -0.321 nan 8.240 nan 0.000 0.465 141 V N 6.265 126.155 119.914 -0.040 0.000 2.487 141 V HA 0.604 4.726 4.120 0.004 0.000 0.298 141 V C -0.001 176.112 176.094 0.032 0.000 1.028 141 V CA -0.754 61.521 62.300 -0.041 0.000 0.860 141 V CB 1.210 32.978 31.823 -0.091 0.000 0.991 141 V HN 0.847 nan 8.190 nan 0.000 0.427 142 I N 1.274 121.869 120.570 0.042 0.000 3.002 142 I HA 0.661 4.833 4.170 0.004 0.000 0.310 142 I C -0.999 175.234 176.117 0.192 0.000 1.087 142 I CA -0.699 60.608 61.300 0.013 0.000 1.017 142 I CB 2.600 40.342 38.000 -0.431 0.000 1.226 142 I HN 0.672 nan 8.210 nan 0.000 0.443 143 H N 5.473 124.617 119.070 0.123 0.000 2.887 143 H HA 0.473 5.032 4.556 0.004 0.000 0.300 143 H C -1.323 174.001 175.328 -0.007 0.000 1.038 143 H CA -0.689 55.437 56.048 0.130 0.000 1.352 143 H CB 1.259 31.174 29.762 0.255 0.000 1.473 143 H HN 0.682 nan 8.280 nan 0.000 0.503 144 M N 3.849 123.140 119.600 -0.515 0.000 2.248 144 M HA 0.235 4.717 4.480 0.004 0.000 0.337 144 M C 0.455 176.722 176.300 -0.055 0.000 1.121 144 M CA 0.471 55.612 55.300 -0.265 0.000 1.155 144 M CB 0.878 33.212 32.600 -0.444 0.000 1.514 144 M HN 0.408 nan 8.290 nan 0.000 0.452 145 R N 2.071 122.705 120.500 0.224 0.000 2.732 145 R HA 0.463 4.805 4.340 0.004 0.000 0.278 145 R C -2.474 173.936 176.300 0.184 0.000 0.976 145 R CA -1.892 54.343 56.100 0.225 0.000 0.963 145 R CB 0.896 31.350 30.300 0.256 0.000 1.150 145 R HN 0.295 nan 8.270 nan 0.000 0.478 146 P HA -0.093 nan 4.420 nan 0.000 0.258 146 P C 0.506 177.883 177.300 0.129 0.000 1.172 146 P CA 1.385 64.562 63.100 0.129 0.000 0.762 146 P CB 0.392 32.159 31.700 0.112 0.000 0.764 147 G N 2.524 111.400 108.800 0.128 0.000 2.299 147 G HA2 -0.240 3.722 3.960 0.004 0.000 0.237 147 G HA3 -0.240 3.722 3.960 0.004 0.000 0.237 147 G C 0.081 175.062 174.900 0.135 0.000 1.027 147 G CA -0.342 44.827 45.100 0.116 0.000 0.619 147 G HN 0.542 nan 8.290 nan 0.000 0.513 148 E N 0.374 120.678 120.200 0.174 0.000 2.413 148 E HA 0.421 4.773 4.350 0.004 0.000 0.263 148 E C 0.132 176.870 176.600 0.230 0.000 1.015 148 E CA 0.174 56.674 56.400 0.167 0.000 0.916 148 E CB 0.909 30.747 29.700 0.230 0.000 0.947 148 E HN 0.409 nan 8.360 nan 0.000 0.440 149 I N 3.403 124.058 120.570 0.141 0.000 2.371 149 I HA 0.191 4.363 4.170 0.004 0.000 0.282 149 I C -0.683 175.510 176.117 0.128 0.000 1.031 149 I CA -0.535 60.892 61.300 0.212 0.000 1.180 149 I CB 0.403 38.553 38.000 0.251 0.000 1.336 149 I HN 0.372 nan 8.210 nan 0.000 0.467 150 W N 6.126 127.453 121.300 0.045 0.000 2.381 150 W HA 0.390 5.052 4.660 0.003 0.000 0.329 150 W C -0.088 176.348 176.519 -0.138 0.000 1.157 150 W CA -0.321 56.984 57.345 -0.068 0.000 1.240 150 W CB 0.981 30.339 29.460 -0.170 0.000 1.199 150 W HN 0.236 nan 8.180 nan 0.000 0.579 151 F N 3.386 123.264 119.950 -0.120 0.000 2.422 151 F HA 0.759 5.288 4.527 0.004 0.000 0.333 151 F C -1.551 174.070 175.800 -0.298 0.000 1.095 151 F CA -1.265 56.482 58.000 -0.422 0.000 1.038 151 F CB 0.634 39.227 39.000 -0.678 0.000 1.156 151 F HN 0.066 nan 8.300 nan 0.000 0.483 152 L N 5.040 125.089 121.223 -1.956 0.000 2.493 152 L HA 0.319 4.661 4.340 0.004 0.000 0.265 152 L C -1.108 174.937 176.870 -1.375 0.000 0.954 152 L CA -0.690 53.311 54.840 -1.398 0.000 0.844 152 L CB 1.669 43.308 42.059 -0.700 0.000 1.302 152 L HN 0.600 nan 8.230 nan 0.000 0.405 153 D N 1.288 121.179 120.400 -0.849 0.000 2.210 153 D HA 0.511 5.153 4.640 0.004 0.000 0.249 153 D C 0.737 176.962 176.300 -0.125 0.000 1.078 153 D CA 0.158 54.054 54.000 -0.173 0.000 0.875 153 D CB 2.357 43.273 40.800 0.193 0.000 1.175 153 D HN 0.631 nan 8.370 nan 0.000 0.440 154 A N 3.825 126.663 122.820 0.029 0.000 1.877 154 A HA -0.045 4.277 4.320 0.004 0.000 0.216 154 A C 1.967 179.646 177.584 0.157 0.000 1.186 154 A CA 1.774 53.872 52.037 0.102 0.000 0.620 154 A CB -0.819 18.371 19.000 0.318 0.000 0.822 154 A HN 0.662 nan 8.150 nan 0.000 0.443 155 A N -0.390 122.528 122.820 0.163 0.000 2.272 155 A HA 0.186 4.508 4.320 0.004 0.000 0.213 155 A C 1.399 179.056 177.584 0.121 0.000 1.183 155 A CA 1.651 53.776 52.037 0.147 0.000 0.719 155 A CB -1.208 17.866 19.000 0.123 0.000 0.771 155 A HN 0.733 nan 8.150 nan 0.000 0.484 156 T N -4.632 109.995 114.554 0.121 0.000 2.919 156 T HA 0.550 4.902 4.350 0.004 0.000 0.282 156 T C -0.294 174.468 174.700 0.102 0.000 1.020 156 T CA -0.727 61.432 62.100 0.099 0.000 0.994 156 T CB 1.283 70.197 68.868 0.078 0.000 1.180 156 T HN 0.050 nan 8.240 nan 0.000 0.566 157 V N 3.732 123.667 119.914 0.034 0.000 2.387 157 V HA 0.315 4.438 4.120 0.004 0.000 0.260 157 V C 0.372 176.401 176.094 -0.109 0.000 1.054 157 V CA -0.372 61.887 62.300 -0.069 0.000 0.967 157 V CB -1.259 30.559 31.823 -0.009 0.000 1.036 157 V HN 1.026 nan 8.190 nan 0.000 0.481 158 H N 2.649 121.572 119.070 -0.245 0.000 2.855 158 H HA 0.882 5.440 4.556 0.004 0.000 0.363 158 H C -0.580 174.643 175.328 -0.175 0.000 1.185 158 H CA -0.794 55.125 56.048 -0.214 0.000 1.174 158 H CB 2.268 31.910 29.762 -0.200 0.000 1.857 158 H HN 0.542 nan 8.280 nan 0.000 0.565 159 S N 0.122 115.851 115.700 0.049 0.000 2.615 159 S HA 0.742 5.215 4.470 0.004 0.000 0.269 159 S C -1.815 172.869 174.600 0.140 0.000 1.161 159 S CA -0.123 58.148 58.200 0.118 0.000 0.817 159 S CB 1.558 64.875 63.200 0.195 0.000 1.131 159 S HN 1.289 nan 8.310 nan 0.000 0.467 160 A N 0.835 123.687 122.820 0.052 0.000 2.572 160 A HA 0.938 5.260 4.320 0.004 0.000 0.295 160 A C -1.156 176.263 177.584 -0.274 0.000 1.072 160 A CA -0.544 51.329 52.037 -0.273 0.000 0.691 160 A CB 1.578 20.365 19.000 -0.355 0.000 1.291 160 A HN 1.778 nan 8.150 nan 0.000 0.404 161 V N 0.615 120.232 119.914 -0.495 0.000 3.204 161 V HA 0.695 4.817 4.120 0.004 0.000 0.298 161 V C -1.520 174.257 176.094 -0.529 0.000 1.328 161 V CA -0.566 61.359 62.300 -0.625 0.000 1.035 161 V CB 2.381 33.461 31.823 -1.239 0.000 1.095 161 V HN 1.087 nan 8.190 nan 0.000 0.442 162 N N 3.341 121.765 118.700 -0.460 0.000 2.558 162 N HA 0.394 5.136 4.740 0.004 0.000 0.285 162 N C -0.570 174.818 175.510 -0.202 0.000 1.112 162 N CA -0.456 52.438 53.050 -0.260 0.000 0.857 162 N CB 1.048 39.468 38.487 -0.113 0.000 1.376 162 N HN 0.548 nan 8.380 nan 0.000 0.526 163 F N 1.312 121.231 119.950 -0.052 0.000 2.771 163 F HA 0.069 4.598 4.527 0.004 0.000 0.299 163 F C 1.416 177.215 175.800 -0.001 0.000 1.177 163 F CA 0.183 58.177 58.000 -0.010 0.000 1.450 163 F CB -0.070 38.953 39.000 0.038 0.000 1.114 163 F HN 0.330 nan 8.300 nan 0.000 0.587 164 S N -1.151 114.628 115.700 0.133 0.000 2.720 164 S HA 0.310 4.782 4.470 0.004 0.000 0.287 164 S C 0.485 175.101 174.600 0.026 0.000 1.168 164 S CA -0.684 57.562 58.200 0.077 0.000 0.832 164 S CB 1.528 64.767 63.200 0.065 0.000 1.166 164 S HN 0.154 nan 8.310 nan 0.000 0.493 165 E N 0.490 120.692 120.200 0.003 0.000 2.465 165 E HA 0.188 4.540 4.350 0.004 0.000 0.191 165 E C 0.049 176.619 176.600 -0.050 0.000 1.053 165 E CA -0.214 56.164 56.400 -0.037 0.000 0.869 165 E CB -0.448 29.220 29.700 -0.053 0.000 0.977 165 E HN 0.693 nan 8.360 nan 0.000 0.483 166 I N 2.251 122.807 120.570 -0.023 0.000 2.533 166 I HA -0.054 4.118 4.170 0.004 0.000 0.284 166 I C 0.912 177.014 176.117 -0.025 0.000 1.109 166 I CA -0.195 61.091 61.300 -0.023 0.000 1.412 166 I CB 0.728 38.725 38.000 -0.004 0.000 1.396 166 I HN -0.033 nan 8.210 nan 0.000 0.543 167 S N 6.174 121.855 115.700 -0.033 0.000 2.554 167 S HA -0.010 4.462 4.470 0.004 0.000 0.290 167 S C 0.633 175.243 174.600 0.017 0.000 1.309 167 S CA 0.198 58.388 58.200 -0.018 0.000 1.047 167 S CB 0.243 63.431 63.200 -0.020 0.000 0.828 167 S HN 0.686 nan 8.310 nan 0.000 0.509 168 R N 2.501 123.029 120.500 0.046 0.000 2.648 168 R HA 0.138 4.480 4.340 0.004 0.000 0.341 168 R C -0.772 175.581 176.300 0.089 0.000 1.154 168 R CA -0.426 55.711 56.100 0.062 0.000 1.228 168 R CB 0.236 30.566 30.300 0.051 0.000 1.311 168 R HN 0.689 nan 8.270 nan 0.000 0.659 169 Q N 0.934 120.775 119.800 0.069 0.000 2.330 169 Q HA 0.147 4.489 4.340 0.004 0.000 0.279 169 Q C -0.962 175.050 176.000 0.020 0.000 1.024 169 Q CA 1.004 56.836 55.803 0.048 0.000 0.900 169 Q CB 0.922 29.686 28.738 0.045 0.000 1.221 169 Q HN 0.368 nan 8.270 nan 0.000 0.396 170 S N 2.282 117.945 115.700 -0.061 0.000 2.651 170 S HA 0.676 5.148 4.470 0.004 0.000 0.279 170 S C -1.741 172.670 174.600 -0.315 0.000 1.148 170 S CA -0.873 57.206 58.200 -0.201 0.000 0.837 170 S CB 1.138 64.085 63.200 -0.423 0.000 1.138 170 S HN 0.566 nan 8.310 nan 0.000 0.478 171 L N 1.414 122.402 121.223 -0.392 0.000 2.333 171 L HA 0.705 5.047 4.340 0.004 0.000 0.280 171 L C -1.489 175.088 176.870 -0.488 0.000 1.004 171 L CA -0.180 54.470 54.840 -0.317 0.000 0.820 171 L CB 0.647 42.617 42.059 -0.148 0.000 1.247 171 L HN 0.905 nan 8.230 nan 0.000 0.416 172 C N 4.607 123.650 119.300 -0.429 0.000 2.319 172 C HA 0.794 5.256 4.460 0.004 0.000 0.323 172 C C -0.336 174.486 174.990 -0.280 0.000 1.277 172 C CA -1.088 57.693 59.018 -0.395 0.000 1.517 172 C CB 0.811 28.342 27.740 -0.348 0.000 2.206 172 C HN 0.546 nan 8.230 nan 0.000 0.486 173 V N 3.336 123.061 119.914 -0.315 0.000 2.483 173 V HA 0.439 4.561 4.120 0.004 0.000 0.297 173 V C -0.918 174.930 176.094 -0.410 0.000 1.027 173 V CA -0.291 61.732 62.300 -0.462 0.000 0.855 173 V CB 1.747 33.121 31.823 -0.748 0.000 0.995 173 V HN 0.779 nan 8.190 nan 0.000 0.424 174 D N 3.431 123.514 120.400 -0.528 0.000 2.217 174 D HA 0.711 5.353 4.640 0.004 0.000 0.248 174 D C -0.803 175.053 176.300 -0.741 0.000 1.008 174 D CA -0.056 53.662 54.000 -0.469 0.000 0.914 174 D CB 1.940 42.424 40.800 -0.526 0.000 1.182 174 D HN 0.260 nan 8.370 nan 0.000 0.451 175 F N 0.185 119.916 119.950 -0.365 0.000 2.563 175 F HA 0.613 5.142 4.527 0.002 0.000 0.316 175 F C 0.280 175.883 175.800 -0.327 0.000 1.076 175 F CA -1.313 56.462 58.000 -0.376 0.000 0.921 175 F CB 1.579 40.338 39.000 -0.401 0.000 1.209 175 F HN 0.241 nan 8.300 nan 0.000 0.462 176 A N 2.660 125.299 122.820 -0.302 0.000 2.260 176 A HA 0.822 5.144 4.320 0.004 0.000 0.314 176 A C -1.624 175.580 177.584 -0.632 0.000 1.257 176 A CA -0.265 51.635 52.037 -0.229 0.000 0.871 176 A CB -0.098 18.828 19.000 -0.123 0.000 1.166 176 A HN 0.528 nan 8.150 nan 0.000 0.522 177 F N 0.836 120.790 119.950 0.008 0.000 2.605 177 F HA 0.296 4.824 4.527 0.002 0.000 0.320 177 F C -0.437 175.384 175.800 0.035 0.000 1.159 177 F CA -1.032 56.926 58.000 -0.069 0.000 0.999 177 F CB 2.440 41.230 39.000 -0.350 0.000 1.258 177 F HN 0.684 nan 8.300 nan 0.000 0.464 178 D N -0.000 120.528 120.400 0.214 0.000 2.571 178 D HA 0.515 5.157 4.640 0.004 0.000 0.239 178 D C 0.245 176.623 176.300 0.131 0.000 1.267 178 D CA -0.336 53.748 54.000 0.140 0.000 0.823 178 D CB 1.104 41.954 40.800 0.085 0.000 1.056 178 D HN 0.740 nan 8.370 nan 0.000 0.494 179 G N 0.904 109.811 108.800 0.179 0.000 2.596 179 G HA2 0.417 4.380 3.960 0.004 0.000 0.300 179 G HA3 0.417 4.380 3.960 0.004 0.000 0.300 179 G C -2.851 172.152 174.900 0.173 0.000 1.370 179 G CA -1.132 44.051 45.100 0.139 0.000 1.170 179 G HN -0.146 nan 8.290 nan 0.000 0.594 180 P HA 0.224 nan 4.420 nan 0.000 0.269 180 P C -0.381 176.948 177.300 0.048 0.000 1.153 180 P CA 0.780 63.921 63.100 0.068 0.000 0.754 180 P CB 0.049 31.729 31.700 -0.033 0.000 0.758 181 F N -0.800 118.928 119.950 -0.370 0.000 3.215 181 F HA 0.664 5.193 4.527 0.003 0.000 0.326 181 F C -1.445 174.105 175.800 -0.415 0.000 1.189 181 F CA -1.394 56.327 58.000 -0.466 0.000 0.905 181 F CB 0.723 39.157 39.000 -0.944 0.000 1.485 181 F HN 0.109 nan 8.300 nan 0.000 0.508 182 D N 0.289 120.303 120.400 -0.643 0.000 2.375 182 D HA 0.231 4.873 4.640 0.004 0.000 0.247 182 D C 0.585 176.656 176.300 -0.382 0.000 1.061 182 D CA -0.151 53.495 54.000 -0.589 0.000 0.834 182 D CB 1.995 42.616 40.800 -0.298 0.000 1.247 182 D HN 0.766 nan 8.370 nan 0.000 0.489 183 E N 2.644 122.612 120.200 -0.387 0.000 2.267 183 E HA -0.221 4.131 4.350 0.004 0.000 0.197 183 E C 1.010 177.763 176.600 0.255 0.000 0.998 183 E CA 0.877 57.287 56.400 0.017 0.000 0.830 183 E CB 0.126 29.980 29.700 0.256 0.000 0.751 183 E HN 0.369 nan 8.360 nan 0.000 0.491 184 K N 1.096 121.492 120.400 -0.008 0.000 2.002 184 K HA -0.139 4.183 4.320 0.004 0.000 0.209 184 K C 1.610 178.308 176.600 0.164 0.000 1.048 184 K CA 1.592 57.784 56.287 -0.158 0.000 0.930 184 K CB -0.089 32.097 32.500 -0.522 0.000 0.714 184 K HN 0.217 nan 8.250 nan 0.000 0.438 185 E N 0.964 121.227 120.200 0.105 0.000 2.494 185 E HA -0.159 4.193 4.350 0.004 0.000 0.209 185 E C 1.444 178.269 176.600 0.374 0.000 1.185 185 E CA 0.403 56.922 56.400 0.200 0.000 0.940 185 E CB -0.486 29.305 29.700 0.151 0.000 0.902 185 E HN 0.542 nan 8.360 nan 0.000 0.577 186 I N -3.739 117.003 120.570 0.287 0.000 3.172 186 I HA 0.104 4.276 4.170 0.004 0.000 0.278 186 I C 0.730 176.917 176.117 0.118 0.000 1.174 186 I CA -0.126 61.198 61.300 0.040 0.000 1.445 186 I CB 0.074 37.735 38.000 -0.566 0.000 1.175 186 I HN -0.217 nan 8.210 nan 0.000 0.447 187 F N 1.745 121.774 119.950 0.132 0.000 2.472 187 F HA 0.459 4.988 4.527 0.003 0.000 0.312 187 F C 1.596 177.443 175.800 0.077 0.000 1.256 187 F CA 0.490 58.518 58.000 0.047 0.000 1.275 187 F CB 0.467 39.471 39.000 0.007 0.000 1.228 187 F HN -0.016 nan 8.300 nan 0.000 0.567 188 A N -0.272 122.692 122.820 0.240 0.000 2.011 188 A HA 0.074 4.396 4.320 0.004 0.000 0.204 188 A C 0.483 178.137 177.584 0.117 0.000 1.520 188 A CA 0.452 52.580 52.037 0.151 0.000 0.819 188 A CB -0.410 18.648 19.000 0.098 0.000 1.087 188 A HN 0.602 nan 8.150 nan 0.000 0.526 189 D N 1.138 121.599 120.400 0.103 0.000 2.435 189 D HA 0.434 5.076 4.640 0.004 0.000 0.230 189 D C 1.126 177.436 176.300 0.017 0.000 1.215 189 D CA 0.401 54.429 54.000 0.048 0.000 0.947 189 D CB 0.912 41.730 40.800 0.030 0.000 1.048 189 D HN 0.260 nan 8.370 nan 0.000 0.512 190 A N 3.117 125.937 122.820 -0.000 0.000 2.148 190 A HA -0.226 4.096 4.320 0.004 0.000 0.222 190 A C 2.069 179.567 177.584 -0.143 0.000 1.161 190 A CA 2.133 54.126 52.037 -0.073 0.000 0.662 190 A CB -0.792 18.170 19.000 -0.063 0.000 0.799 190 A HN 0.654 nan 8.150 nan 0.000 0.466 191 T N -3.209 111.283 114.554 -0.104 0.000 3.035 191 T HA 0.041 4.393 4.350 0.004 0.000 0.268 191 T C 1.538 176.147 174.700 -0.152 0.000 1.109 191 T CA 0.845 62.883 62.100 -0.103 0.000 1.119 191 T CB -0.200 68.633 68.868 -0.058 0.000 0.900 191 T HN 0.150 nan 8.240 nan 0.000 0.503 192 L N -0.077 121.005 121.223 -0.236 0.000 2.313 192 L HA 0.280 4.623 4.340 0.004 0.000 0.214 192 L C 0.756 177.285 176.870 -0.568 0.000 1.119 192 L CA 0.611 55.265 54.840 -0.310 0.000 0.809 192 L CB -1.352 40.604 42.059 -0.171 0.000 0.933 192 L HN 0.448 nan 8.230 nan 0.000 0.449 193 Y N 0.990 120.710 120.300 -0.967 0.000 2.496 193 Y HA 0.337 4.889 4.550 0.004 0.000 0.334 193 Y C 0.233 175.920 175.900 -0.355 0.000 1.080 193 Y CA -0.563 57.032 58.100 -0.841 0.000 1.355 193 Y CB 0.511 38.536 38.460 -0.725 0.000 1.193 193 Y HN 0.077 nan 8.280 nan 0.000 0.523 194 A N 9.082 131.699 122.820 -0.339 0.000 3.266 194 A HA 0.333 4.655 4.320 0.004 0.000 0.310 194 A C -2.090 175.327 177.584 -0.279 0.000 1.066 194 A CA -1.062 50.862 52.037 -0.189 0.000 0.839 194 A CB 0.082 19.003 19.000 -0.132 0.000 1.192 194 A HN 0.638 nan 8.150 nan 0.000 0.496 195 P HA -0.085 nan 4.420 nan 0.000 0.234 195 P C 1.078 178.289 177.300 -0.148 0.000 1.162 195 P CA 1.635 64.559 63.100 -0.293 0.000 0.759 195 P CB 0.030 31.608 31.700 -0.202 0.000 0.813 196 G N -0.682 108.052 108.800 -0.109 0.000 3.126 196 G HA2 0.040 4.002 3.960 0.004 0.000 0.224 196 G HA3 0.040 4.002 3.960 0.004 0.000 0.224 196 G C 0.230 175.086 174.900 -0.073 0.000 1.142 196 G CA -0.059 44.996 45.100 -0.075 0.000 0.759 196 G HN 0.198 nan 8.290 nan 0.000 0.550 197 S N 1.617 117.257 115.700 -0.100 0.000 2.563 197 S HA 0.248 4.720 4.470 0.004 0.000 0.294 197 S C 0.763 175.324 174.600 -0.065 0.000 1.279 197 S CA 0.058 58.210 58.200 -0.080 0.000 1.069 197 S CB 0.640 63.775 63.200 -0.108 0.000 0.828 197 S HN 0.476 nan 8.310 nan 0.000 0.497 198 T N 1.882 116.426 114.554 -0.015 0.000 2.814 198 T HA 0.364 4.716 4.350 0.004 0.000 0.297 198 T C -2.144 172.591 174.700 0.059 0.000 0.956 198 T CA -1.597 60.513 62.100 0.017 0.000 1.123 198 T CB 0.077 68.967 68.868 0.036 0.000 0.902 198 T HN 0.389 nan 8.240 nan 0.000 0.528 199 P HA 0.230 nan 4.420 nan 0.000 0.275 199 P C -0.717 176.749 177.300 0.277 0.000 1.228 199 P CA -0.363 62.894 63.100 0.260 0.000 0.786 199 P CB 0.672 32.598 31.700 0.376 0.000 0.927 200 D N 2.603 123.207 120.400 0.341 0.000 2.365 200 D HA 0.171 4.813 4.640 0.004 0.000 0.237 200 D C -0.630 175.833 176.300 0.272 0.000 1.190 200 D CA -0.110 54.048 54.000 0.264 0.000 0.867 200 D CB -0.298 40.672 40.800 0.283 0.000 1.050 200 D HN 0.214 nan 8.370 nan 0.000 0.491 201 L N 5.863 127.206 121.223 0.201 0.000 2.283 201 L HA 0.381 4.723 4.340 0.004 0.000 0.281 201 L C -1.934 175.004 176.870 0.114 0.000 1.033 201 L CA -1.936 53.003 54.840 0.164 0.000 0.848 201 L CB 1.183 43.326 42.059 0.139 0.000 1.226 201 L HN 0.238 nan 8.230 nan 0.000 0.429 202 P HA -0.007 nan 4.420 nan 0.000 0.266 202 P C -0.240 177.051 177.300 -0.015 0.000 1.195 202 P CA -0.184 62.935 63.100 0.032 0.000 0.768 202 P CB 0.614 32.280 31.700 -0.056 0.000 0.838 203 E N 2.928 123.115 120.200 -0.022 0.000 2.392 203 E HA 0.086 4.438 4.350 0.004 0.000 0.264 203 E C -0.369 176.187 176.600 -0.074 0.000 1.024 203 E CA -0.281 56.101 56.400 -0.029 0.000 0.903 203 E CB 0.466 30.152 29.700 -0.022 0.000 0.963 203 E HN 0.305 nan 8.360 nan 0.000 0.432 204 R N 3.037 123.501 120.500 -0.059 0.000 2.740 204 R HA 0.390 4.732 4.340 0.004 0.000 0.282 204 R C -0.441 175.821 176.300 -0.064 0.000 0.969 204 R CA -0.938 55.107 56.100 -0.092 0.000 0.918 204 R CB 1.714 31.986 30.300 -0.045 0.000 1.175 204 R HN 0.525 nan 8.270 nan 0.000 0.464 205 R N 1.885 122.297 120.500 -0.147 0.000 2.594 205 R HA 0.189 4.531 4.340 0.004 0.000 0.272 205 R C -2.212 174.188 176.300 0.167 0.000 1.074 205 R CA -1.647 54.430 56.100 -0.038 0.000 1.105 205 R CB 0.106 30.316 30.300 -0.151 0.000 1.008 205 R HN 0.239 nan 8.270 nan 0.000 0.472 206 P HA -0.092 nan 4.420 nan 0.000 0.268 206 P C -0.924 176.607 177.300 0.386 0.000 1.205 206 P CA 0.155 63.393 63.100 0.230 0.000 0.771 206 P CB 0.339 32.126 31.700 0.144 0.000 0.858 207 F N 3.682 123.765 119.950 0.221 0.000 2.404 207 F HA 0.324 4.853 4.527 0.004 0.000 0.358 207 F C 0.466 176.334 175.800 0.114 0.000 1.120 207 F CA -0.121 57.991 58.000 0.186 0.000 1.144 207 F CB 0.065 39.148 39.000 0.138 0.000 1.133 207 F HN 0.206 nan 8.300 nan 0.000 0.495 208 T N 2.289 116.612 114.554 -0.385 0.000 2.944 208 T HA 0.625 4.977 4.350 0.004 0.000 0.284 208 T C 1.079 175.492 174.700 -0.479 0.000 1.010 208 T CA -0.294 61.628 62.100 -0.296 0.000 1.025 208 T CB 1.602 70.386 68.868 -0.140 0.000 1.079 208 T HN 0.645 nan 8.240 nan 0.000 0.516 209 A N 0.792 123.463 122.820 -0.248 0.000 1.972 209 A HA -0.055 4.267 4.320 0.004 0.000 0.219 209 A C 2.099 179.560 177.584 -0.205 0.000 1.169 209 A CA 1.774 53.692 52.037 -0.198 0.000 0.635 209 A CB -1.015 17.932 19.000 -0.089 0.000 0.810 209 A HN 1.022 nan 8.150 nan 0.000 0.446 210 E N -1.042 119.054 120.200 -0.174 0.000 2.107 210 E HA -0.229 4.124 4.350 0.004 0.000 0.191 210 E C 1.870 178.370 176.600 -0.167 0.000 0.982 210 E CA 1.476 57.791 56.400 -0.141 0.000 0.809 210 E CB -0.648 28.987 29.700 -0.108 0.000 0.756 210 E HN 0.650 nan 8.360 nan 0.000 0.459 211 H N 1.537 120.368 119.070 -0.397 0.000 2.353 211 H HA 0.032 4.591 4.556 0.004 0.000 0.300 211 H C 2.082 177.090 175.328 -0.533 0.000 1.090 211 H CA 2.055 57.808 56.048 -0.491 0.000 1.327 211 H CB -0.119 29.239 29.762 -0.673 0.000 1.383 211 H HN 0.220 nan 8.280 nan 0.000 0.508 212 R N 0.296 120.445 120.500 -0.584 0.000 2.091 212 R HA -0.104 4.239 4.340 0.004 0.000 0.238 212 R C 2.590 178.751 176.300 -0.232 0.000 1.136 212 R CA 1.544 57.395 56.100 -0.414 0.000 0.959 212 R CB -0.021 30.138 30.300 -0.236 0.000 0.856 212 R HN 0.288 nan 8.270 nan 0.000 0.437 213 R N -0.238 120.162 120.500 -0.166 0.000 2.081 213 R HA -0.106 4.236 4.340 0.004 0.000 0.235 213 R C 2.467 178.710 176.300 -0.094 0.000 1.131 213 R CA 1.661 57.701 56.100 -0.101 0.000 0.960 213 R CB -0.238 30.014 30.300 -0.080 0.000 0.856 213 R HN 0.263 nan 8.270 nan 0.000 0.436 214 R N 0.313 120.754 120.500 -0.099 0.000 2.096 214 R HA -0.086 4.256 4.340 0.004 0.000 0.235 214 R C 2.285 178.534 176.300 -0.085 0.000 1.127 214 R CA 1.251 57.305 56.100 -0.078 0.000 0.968 214 R CB -0.291 29.964 30.300 -0.075 0.000 0.861 214 R HN 0.229 nan 8.270 nan 0.000 0.440 215 I N 0.872 121.356 120.570 -0.143 0.000 2.315 215 I HA -0.268 3.904 4.170 0.004 0.000 0.248 215 I C 1.953 177.992 176.117 -0.130 0.000 1.117 215 I CA 1.130 62.308 61.300 -0.203 0.000 1.404 215 I CB -0.079 37.623 38.000 -0.498 0.000 1.071 215 I HN 0.161 nan 8.210 nan 0.000 0.419 216 L N 0.230 121.389 121.223 -0.106 0.000 2.362 216 L HA -0.151 4.191 4.340 0.004 0.000 0.219 216 L C 2.661 179.520 176.870 -0.019 0.000 1.134 216 L CA 1.144 55.963 54.840 -0.036 0.000 0.807 216 L CB -0.798 41.252 42.059 -0.015 0.000 0.927 216 L HN 0.380 nan 8.230 nan 0.000 0.447 217 S N 0.390 116.070 115.700 -0.033 0.000 2.440 217 S HA -0.178 4.294 4.470 0.004 0.000 0.238 217 S C 1.836 176.430 174.600 -0.010 0.000 1.010 217 S CA 0.859 59.046 58.200 -0.022 0.000 0.972 217 S CB -0.600 62.583 63.200 -0.029 0.000 0.774 217 S HN 0.462 nan 8.310 nan 0.000 0.501 218 L N 1.285 122.502 121.223 -0.010 0.000 2.450 218 L HA 0.029 4.371 4.340 0.004 0.000 0.224 218 L C 2.727 179.607 176.870 0.016 0.000 1.149 218 L CA 0.716 55.558 54.840 0.003 0.000 0.816 218 L CB -0.888 41.172 42.059 0.003 0.000 0.932 218 L HN 0.557 nan 8.230 nan 0.000 0.449 219 G N -1.066 107.746 108.800 0.019 0.000 2.470 219 G HA2 -0.207 3.755 3.960 0.004 0.000 0.220 219 G HA3 -0.207 3.755 3.960 0.004 0.000 0.220 219 G C 1.511 176.422 174.900 0.018 0.000 1.121 219 G CA 0.157 45.275 45.100 0.029 0.000 0.766 219 G HN 0.283 nan 8.290 nan 0.000 0.553 220 Q N -0.436 119.369 119.800 0.009 0.000 2.245 220 Q HA 0.096 4.438 4.340 0.004 0.000 0.201 220 Q C 2.315 178.316 176.000 0.002 0.000 0.955 220 Q CA 0.625 56.430 55.803 0.003 0.000 0.870 220 Q CB 0.048 28.785 28.738 -0.002 0.000 0.945 220 Q HN 0.444 nan 8.270 nan 0.000 0.461 221 V N -0.248 119.669 119.914 0.006 0.000 3.556 221 V HA 0.266 4.388 4.120 0.004 0.000 0.287 221 V C 0.647 176.747 176.094 0.010 0.000 1.422 221 V CA -0.283 62.021 62.300 0.006 0.000 1.038 221 V CB 0.373 32.200 31.823 0.007 0.000 0.850 221 V HN 0.170 nan 8.190 nan 0.000 0.437 222 I N 1.563 122.145 120.570 0.020 0.000 2.754 222 I HA 0.300 4.473 4.170 0.004 0.000 0.285 222 I C -0.057 176.070 176.117 0.018 0.000 1.166 222 I CA 0.528 61.850 61.300 0.038 0.000 1.417 222 I CB 0.409 38.452 38.000 0.072 0.000 1.382 222 I HN 0.263 nan 8.210 nan 0.000 0.588 223 E N 5.666 125.875 120.200 0.014 0.000 2.408 223 E HA 0.294 4.646 4.350 0.004 0.000 0.275 223 E C 0.045 176.588 176.600 -0.095 0.000 0.935 223 E CA -0.741 55.622 56.400 -0.062 0.000 0.775 223 E CB 1.743 31.412 29.700 -0.052 0.000 1.277 223 E HN 0.577 nan 8.360 nan 0.000 0.455 224 R N 0.758 121.057 120.500 -0.334 0.000 2.152 224 R HA -0.128 4.214 4.340 0.004 0.000 0.232 224 R C 1.468 177.722 176.300 -0.077 0.000 1.117 224 R CA 1.346 57.071 56.100 -0.624 0.000 0.981 224 R CB 0.131 29.583 30.300 -1.414 0.000 0.870 224 R HN 0.445 nan 8.270 nan 0.000 0.451 225 E N 0.444 120.620 120.200 -0.039 0.000 2.435 225 E HA -0.101 4.251 4.350 0.004 0.000 0.195 225 E C 0.410 177.067 176.600 0.096 0.000 1.029 225 E CA 0.799 57.234 56.400 0.058 0.000 0.865 225 E CB -0.073 29.637 29.700 0.016 0.000 0.833 225 E HN 0.474 nan 8.360 nan 0.000 0.510 226 N N -0.328 118.432 118.700 0.100 0.000 2.160 226 N HA -0.004 4.738 4.740 0.004 0.000 0.226 226 N C 0.995 176.572 175.510 0.112 0.000 1.256 226 N CA -0.527 52.577 53.050 0.091 0.000 0.890 226 N CB -0.786 37.733 38.487 0.053 0.000 1.116 226 N HN 0.010 nan 8.380 nan 0.000 0.517 227 F N 2.106 122.079 119.950 0.039 0.000 2.065 227 F HA -0.113 4.416 4.527 0.003 0.000 0.298 227 F C 2.485 178.284 175.800 -0.000 0.000 1.112 227 F CA 1.889 59.931 58.000 0.071 0.000 1.212 227 F CB -0.038 39.102 39.000 0.234 0.000 0.975 227 F HN 0.091 nan 8.300 nan 0.000 0.476 228 R N 0.362 120.923 120.500 0.101 0.000 2.080 228 R HA -0.202 4.140 4.340 0.004 0.000 0.236 228 R C 1.952 177.936 176.300 -0.527 0.000 1.137 228 R CA 2.276 58.232 56.100 -0.240 0.000 0.943 228 R CB -0.711 29.535 30.300 -0.090 0.000 0.846 228 R HN 0.293 nan 8.270 nan 0.000 0.431 229 D N 0.741 121.019 120.400 -0.205 0.000 2.106 229 D HA -0.209 4.433 4.640 0.004 0.000 0.191 229 D C 1.915 178.160 176.300 -0.092 0.000 0.997 229 D CA 1.246 55.202 54.000 -0.073 0.000 0.834 229 D CB -0.319 40.506 40.800 0.042 0.000 0.956 229 D HN 0.225 nan 8.370 nan 0.000 0.448 230 I N 0.903 121.398 120.570 -0.124 0.000 2.194 230 I HA -0.202 3.971 4.170 0.004 0.000 0.246 230 I C 2.530 178.562 176.117 -0.142 0.000 1.093 230 I CA 0.659 61.895 61.300 -0.106 0.000 1.355 230 I CB -1.093 36.831 38.000 -0.126 0.000 1.046 230 I HN 0.132 nan 8.210 nan 0.000 0.413 231 L N -0.331 120.700 121.223 -0.321 0.000 1.989 231 L HA -0.282 4.061 4.340 0.004 0.000 0.211 231 L C 2.628 179.487 176.870 -0.019 0.000 1.071 231 L CA 1.893 56.560 54.840 -0.288 0.000 0.749 231 L CB -0.396 41.392 42.059 -0.451 0.000 0.890 231 L HN 0.077 nan 8.230 nan 0.000 0.431 232 F N -0.302 119.655 119.950 0.012 0.000 2.171 232 F HA -0.230 4.299 4.527 0.003 0.000 0.300 232 F C 2.379 178.224 175.800 0.075 0.000 1.090 232 F CA 1.047 59.075 58.000 0.047 0.000 1.293 232 F CB -1.115 37.926 39.000 0.069 0.000 1.013 232 F HN 0.092 nan 8.300 nan 0.000 0.486 233 L N -0.284 121.085 121.223 0.244 0.000 2.005 233 L HA -0.183 4.159 4.340 0.004 0.000 0.207 233 L C 2.216 179.210 176.870 0.207 0.000 1.072 233 L CA 1.374 56.334 54.840 0.200 0.000 0.744 233 L CB -0.485 41.654 42.059 0.133 0.000 0.895 233 L HN 0.045 nan 8.230 nan 0.000 0.433 234 L N -0.638 120.687 121.223 0.170 0.000 2.042 234 L HA -0.218 4.124 4.340 0.004 0.000 0.210 234 L C 2.590 179.625 176.870 0.275 0.000 1.076 234 L CA 1.365 56.358 54.840 0.255 0.000 0.749 234 L CB -0.748 41.450 42.059 0.232 0.000 0.893 234 L HN 0.226 nan 8.230 nan 0.000 0.432 235 S N -0.409 115.396 115.700 0.175 0.000 2.440 235 S HA -0.187 4.285 4.470 0.004 0.000 0.240 235 S C 1.860 176.692 174.600 0.386 0.000 1.014 235 S CA 1.281 59.602 58.200 0.201 0.000 0.980 235 S CB -0.166 63.145 63.200 0.186 0.000 0.775 235 S HN 0.395 nan 8.310 nan 0.000 0.499 236 K N 0.443 121.058 120.400 0.358 0.000 2.314 236 K HA 0.122 4.444 4.320 0.004 0.000 0.198 236 K C 1.815 178.675 176.600 0.434 0.000 1.045 236 K CA 0.308 56.850 56.287 0.426 0.000 0.988 236 K CB -0.016 32.746 32.500 0.435 0.000 0.783 236 K HN 0.175 nan 8.250 nan 0.000 0.484 237 V N 2.494 122.645 119.914 0.396 0.000 2.332 237 V HA -0.295 3.827 4.120 0.004 0.000 0.248 237 V C 2.432 178.738 176.094 0.354 0.000 1.055 237 V CA 2.106 64.647 62.300 0.401 0.000 1.038 237 V CB -0.941 31.095 31.823 0.356 0.000 0.651 237 V HN 0.516 nan 8.190 nan 0.000 0.450 238 H N -1.732 117.448 119.070 0.184 0.000 2.545 238 H HA -0.151 4.407 4.556 0.004 0.000 0.282 238 H C 2.003 177.272 175.328 -0.099 0.000 1.020 238 H CA 1.508 57.548 56.048 -0.012 0.000 1.243 238 H CB -0.562 29.077 29.762 -0.204 0.000 1.377 238 H HN 0.499 nan 8.280 nan 0.000 0.581 239 Y N 1.341 121.398 120.300 -0.406 0.000 2.337 239 Y HA 0.025 4.577 4.550 0.003 0.000 0.293 239 Y C 2.787 178.544 175.900 -0.238 0.000 1.123 239 Y CA 1.208 59.122 58.100 -0.310 0.000 1.201 239 Y CB 0.284 38.668 38.460 -0.126 0.000 1.011 239 Y HN 0.164 nan 8.280 nan 0.000 0.545 240 K N -1.351 119.046 120.400 -0.006 0.000 2.308 240 K HA 0.066 4.388 4.320 0.004 0.000 0.197 240 K C -0.771 175.571 176.600 -0.429 0.000 1.049 240 K CA 0.283 56.426 56.287 -0.240 0.000 0.991 240 K CB 0.312 32.656 32.500 -0.261 0.000 0.836 240 K HN 0.080 nan 8.250 nan 0.000 0.500 241 Y N 0.157 120.507 120.300 0.083 0.000 2.549 241 Y HA 0.195 4.748 4.550 0.003 0.000 0.339 241 Y C -0.546 175.414 175.900 0.100 0.000 1.053 241 Y CA -1.498 56.695 58.100 0.154 0.000 1.105 241 Y CB 1.340 39.988 38.460 0.313 0.000 1.258 241 Y HN -0.118 nan 8.280 nan 0.000 0.478 242 D N 1.873 122.444 120.400 0.285 0.000 2.558 242 D HA 0.327 4.969 4.640 0.004 0.000 0.221 242 D C -1.406 175.004 176.300 0.185 0.000 1.143 242 D CA 0.360 54.469 54.000 0.182 0.000 1.010 242 D CB -0.046 40.851 40.800 0.161 0.000 1.068 242 D HN 0.336 nan 8.370 nan 0.000 0.511 243 V N 3.486 123.453 119.914 0.088 0.000 3.048 243 V HA 0.228 4.350 4.120 0.004 0.000 0.303 243 V C -1.149 174.930 176.094 -0.025 0.000 1.214 243 V CA -0.939 61.362 62.300 0.001 0.000 0.984 243 V CB 2.042 33.676 31.823 -0.315 0.000 1.054 243 V HN 0.506 nan 8.190 nan 0.000 0.430 244 H N 7.449 126.439 119.070 -0.134 0.000 2.848 244 H HA 0.267 4.825 4.556 0.003 0.000 0.341 244 H C -1.714 173.402 175.328 -0.353 0.000 1.060 244 H CA -0.538 55.396 56.048 -0.189 0.000 1.444 244 H CB 2.149 31.820 29.762 -0.153 0.000 1.446 244 H HN 0.529 nan 8.280 nan 0.000 0.583 245 P HA -0.128 nan 4.420 nan 0.000 0.219 245 P C 1.310 178.327 177.300 -0.471 0.000 1.146 245 P CA 0.966 63.561 63.100 -0.841 0.000 0.808 245 P CB 0.292 31.156 31.700 -1.394 0.000 0.779 246 S N -0.085 115.574 115.700 -0.068 0.000 2.474 246 S HA -0.083 4.389 4.470 0.004 0.000 0.235 246 S C 1.657 176.086 174.600 -0.284 0.000 0.997 246 S CA 0.727 58.904 58.200 -0.038 0.000 0.949 246 S CB -0.615 62.605 63.200 0.032 0.000 0.766 246 S HN 0.340 nan 8.310 nan 0.000 0.517 247 E N 0.808 120.683 120.200 -0.542 0.000 2.268 247 E HA -0.091 4.262 4.350 0.004 0.000 0.195 247 E C 1.824 177.500 176.600 -1.539 0.000 0.995 247 E CA 0.851 56.690 56.400 -0.935 0.000 0.836 247 E CB -0.460 28.643 29.700 -0.995 0.000 0.763 247 E HN 0.432 nan 8.360 nan 0.000 0.491 248 T N 1.011 114.764 114.554 -1.334 0.000 2.653 248 T HA -0.210 4.142 4.350 0.004 0.000 0.268 248 T C 1.555 175.786 174.700 -0.782 0.000 1.035 248 T CA 1.593 63.036 62.100 -1.095 0.000 1.154 248 T CB -0.419 67.891 68.868 -0.931 0.000 0.862 248 T HN 0.275 nan 8.240 nan 0.000 0.441 249 Y N 1.629 121.733 120.300 -0.327 0.000 2.293 249 Y HA -0.046 4.506 4.550 0.004 0.000 0.291 249 Y C 2.454 178.285 175.900 -0.116 0.000 1.137 249 Y CA 0.466 58.470 58.100 -0.160 0.000 1.202 249 Y CB -0.509 37.880 38.460 -0.118 0.000 0.990 249 Y HN 0.219 nan 8.280 nan 0.000 0.537 250 D N -0.988 119.337 120.400 -0.125 0.000 2.123 250 D HA -0.168 4.474 4.640 0.004 0.000 0.200 250 D C 1.903 178.266 176.300 0.105 0.000 0.976 250 D CA 1.113 55.094 54.000 -0.032 0.000 0.831 250 D CB -0.547 40.205 40.800 -0.080 0.000 0.974 250 D HN 0.348 nan 8.370 nan 0.000 0.469 251 W N 0.944 122.242 121.300 -0.004 0.000 2.363 251 W HA -0.029 4.634 4.660 0.004 0.000 0.296 251 W C 2.193 178.715 176.519 0.005 0.000 1.212 251 W CA -0.147 57.196 57.345 -0.002 0.000 1.260 251 W CB -1.408 28.033 29.460 -0.033 0.000 1.131 251 W HN 0.036 nan 8.180 nan 0.000 0.530 252 L N 0.507 121.848 121.223 0.197 0.000 2.046 252 L HA -0.139 4.204 4.340 0.004 0.000 0.208 252 L C 2.177 179.158 176.870 0.185 0.000 1.077 252 L CA 1.749 56.666 54.840 0.129 0.000 0.747 252 L CB -0.942 41.142 42.059 0.041 0.000 0.896 252 L HN -0.150 nan 8.230 nan 0.000 0.432 253 I N -0.724 119.958 120.570 0.187 0.000 2.179 253 I HA -0.282 3.890 4.170 0.004 0.000 0.242 253 I C 2.363 178.575 176.117 0.159 0.000 1.088 253 I CA 1.416 62.826 61.300 0.183 0.000 1.357 253 I CB -0.254 37.837 38.000 0.151 0.000 1.051 253 I HN 0.335 nan 8.210 nan 0.000 0.409 254 E N 0.681 120.974 120.200 0.156 0.000 2.072 254 E HA -0.195 4.157 4.350 0.004 0.000 0.191 254 E C 2.299 178.971 176.600 0.119 0.000 0.985 254 E CA 1.160 57.641 56.400 0.134 0.000 0.801 254 E CB -0.056 29.733 29.700 0.149 0.000 0.750 254 E HN 0.474 nan 8.360 nan 0.000 0.452 255 I N 0.843 121.492 120.570 0.133 0.000 2.286 255 I HA -0.268 3.904 4.170 0.004 0.000 0.248 255 I C 2.311 178.496 176.117 0.113 0.000 1.115 255 I CA 0.819 62.182 61.300 0.105 0.000 1.392 255 I CB -0.031 38.029 38.000 0.100 0.000 1.065 255 I HN 0.010 nan 8.210 nan 0.000 0.418 256 S N 0.231 116.022 115.700 0.152 0.000 2.387 256 S HA -0.128 4.344 4.470 0.004 0.000 0.226 256 S C 1.920 176.588 174.600 0.113 0.000 1.026 256 S CA 1.070 59.371 58.200 0.169 0.000 0.972 256 S CB -0.034 63.314 63.200 0.247 0.000 0.814 256 S HN 0.356 nan 8.310 nan 0.000 0.477 257 K N 0.881 121.342 120.400 0.102 0.000 2.057 257 K HA -0.000 4.322 4.320 0.004 0.000 0.206 257 K C 2.347 178.981 176.600 0.057 0.000 1.050 257 K CA 0.839 57.171 56.287 0.075 0.000 0.935 257 K CB -0.097 32.447 32.500 0.073 0.000 0.715 257 K HN 0.197 nan 8.250 nan 0.000 0.439 258 Q N 0.102 119.937 119.800 0.058 0.000 2.181 258 Q HA -0.110 4.232 4.340 0.004 0.000 0.205 258 Q C 1.946 177.966 176.000 0.032 0.000 0.980 258 Q CA 1.467 57.295 55.803 0.041 0.000 0.862 258 Q CB -0.156 28.606 28.738 0.038 0.000 0.905 258 Q HN 0.320 nan 8.270 nan 0.000 0.429 259 A N -0.290 122.554 122.820 0.040 0.000 2.206 259 A HA 0.249 4.572 4.320 0.004 0.000 0.211 259 A C 1.496 179.087 177.584 0.012 0.000 1.158 259 A CA 0.936 52.988 52.037 0.024 0.000 0.761 259 A CB -0.345 18.675 19.000 0.034 0.000 0.801 259 A HN 0.423 nan 8.150 nan 0.000 0.473 260 G N -0.234 108.578 108.800 0.020 0.000 2.203 260 G HA2 -0.265 3.697 3.960 0.004 0.000 0.263 260 G HA3 -0.265 3.697 3.960 0.004 0.000 0.263 260 G C -0.100 174.802 174.900 0.004 0.000 1.012 260 G CA 0.497 45.605 45.100 0.013 0.000 0.749 260 G HN 0.622 nan 8.290 nan 0.000 0.512 261 D N 0.083 120.487 120.400 0.006 0.000 2.473 261 D HA 0.341 4.983 4.640 0.004 0.000 0.226 261 D C 1.280 177.589 176.300 0.015 0.000 1.089 261 D CA -0.622 53.369 54.000 -0.016 0.000 0.883 261 D CB 0.614 41.377 40.800 -0.062 0.000 1.029 261 D HN 0.124 nan 8.370 nan 0.000 0.517 262 E N 3.394 123.605 120.200 0.017 0.000 2.118 262 E HA -0.200 4.152 4.350 0.004 0.000 0.195 262 E C 0.959 177.593 176.600 0.056 0.000 0.992 262 E CA 1.073 57.495 56.400 0.037 0.000 0.804 262 E CB 0.383 30.099 29.700 0.027 0.000 0.741 262 E HN 0.513 nan 8.360 nan 0.000 0.458 263 K N -0.209 120.227 120.400 0.061 0.000 2.148 263 K HA -0.082 4.240 4.320 0.004 0.000 0.204 263 K C 2.276 178.983 176.600 0.177 0.000 1.050 263 K CA 1.056 57.417 56.287 0.125 0.000 0.942 263 K CB -0.153 32.455 32.500 0.179 0.000 0.724 263 K HN 0.184 nan 8.250 nan 0.000 0.446 264 M N 0.800 120.474 119.600 0.123 0.000 2.156 264 M HA -0.141 4.341 4.480 0.004 0.000 0.264 264 M C 1.930 178.323 176.300 0.155 0.000 1.067 264 M CA 1.221 56.593 55.300 0.120 0.000 1.131 264 M CB 0.151 32.761 32.600 0.018 0.000 1.368 264 M HN -0.113 nan 8.290 nan 0.000 0.416 265 V N -0.300 119.696 119.914 0.136 0.000 2.295 265 V HA -0.245 3.878 4.120 0.004 0.000 0.246 265 V C 2.289 178.465 176.094 0.138 0.000 1.049 265 V CA 1.678 64.065 62.300 0.146 0.000 1.024 265 V CB -0.686 31.200 31.823 0.105 0.000 0.648 265 V HN 0.370 nan 8.190 nan 0.000 0.447 266 V N -0.035 119.943 119.914 0.107 0.000 2.343 266 V HA -0.277 3.846 4.120 0.004 0.000 0.247 266 V C 2.453 178.612 176.094 0.110 0.000 1.051 266 V CA 2.344 64.700 62.300 0.094 0.000 1.036 266 V CB -0.665 31.199 31.823 0.068 0.000 0.654 266 V HN 0.524 nan 8.190 nan 0.000 0.451 267 K N 0.902 121.348 120.400 0.077 0.000 2.097 267 K HA -0.084 4.238 4.320 0.004 0.000 0.206 267 K C 2.052 178.794 176.600 0.236 0.000 1.049 267 K CA 1.627 57.936 56.287 0.036 0.000 0.933 267 K CB -0.587 31.731 32.500 -0.304 0.000 0.717 267 K HN 0.394 nan 8.250 nan 0.000 0.442 268 A N 0.629 123.644 122.820 0.326 0.000 1.930 268 A HA -0.153 4.169 4.320 0.004 0.000 0.217 268 A C 1.913 179.670 177.584 0.288 0.000 1.175 268 A CA 1.738 54.050 52.037 0.460 0.000 0.627 268 A CB -0.464 18.806 19.000 0.449 0.000 0.815 268 A HN 0.491 nan 8.150 nan 0.000 0.443 269 E N -0.654 119.668 120.200 0.204 0.000 2.107 269 E HA -0.194 4.158 4.350 0.004 0.000 0.191 269 E C 2.256 178.924 176.600 0.113 0.000 0.982 269 E CA 1.147 57.628 56.400 0.135 0.000 0.809 269 E CB -0.137 29.626 29.700 0.105 0.000 0.756 269 E HN 0.723 nan 8.360 nan 0.000 0.459 270 Q N 0.366 120.259 119.800 0.155 0.000 2.084 270 Q HA -0.136 4.206 4.340 0.004 0.000 0.202 270 Q C 2.175 178.238 176.000 0.105 0.000 0.978 270 Q CA 1.096 56.983 55.803 0.141 0.000 0.844 270 Q CB 0.023 28.926 28.738 0.274 0.000 0.898 270 Q HN 0.324 nan 8.270 nan 0.000 0.426 271 I N 0.098 120.783 120.570 0.192 0.000 2.315 271 I HA -0.261 3.911 4.170 0.004 0.000 0.248 271 I C 2.617 178.649 176.117 -0.142 0.000 1.117 271 I CA 0.795 62.165 61.300 0.115 0.000 1.404 271 I CB -0.284 37.911 38.000 0.324 0.000 1.071 271 I HN 0.189 nan 8.210 nan 0.000 0.419 272 R N 1.114 121.538 120.500 -0.125 0.000 2.073 272 R HA -0.190 4.153 4.340 0.004 0.000 0.234 272 R C 1.692 177.846 176.300 -0.243 0.000 1.134 272 R CA 1.917 57.822 56.100 -0.325 0.000 0.952 272 R CB -0.353 29.922 30.300 -0.041 0.000 0.850 272 R HN 0.304 nan 8.270 nan 0.000 0.433 273 D N -0.202 120.143 120.400 -0.091 0.000 2.144 273 D HA -0.165 4.477 4.640 0.004 0.000 0.199 273 D C 1.577 177.829 176.300 -0.079 0.000 0.984 273 D CA 0.930 54.888 54.000 -0.071 0.000 0.834 273 D CB -0.367 40.418 40.800 -0.026 0.000 0.955 273 D HN 0.201 nan 8.370 nan 0.000 0.465 274 F N 1.338 121.156 119.950 -0.221 0.000 2.146 274 F HA -0.056 4.473 4.527 0.004 0.000 0.298 274 F C 2.108 177.764 175.800 -0.241 0.000 1.096 274 F CA 1.522 59.388 58.000 -0.224 0.000 1.275 274 F CB -0.117 38.734 39.000 -0.248 0.000 1.008 274 F HN -0.067 nan 8.300 nan 0.000 0.480 275 A N -0.223 122.554 122.820 -0.071 0.000 1.903 275 A HA 0.016 4.338 4.320 0.004 0.000 0.213 275 A C 1.947 179.380 177.584 -0.250 0.000 1.185 275 A CA 1.608 53.515 52.037 -0.218 0.000 0.628 275 A CB -1.199 17.439 19.000 -0.603 0.000 0.830 275 A HN 0.513 nan 8.150 nan 0.000 0.446 276 V N -3.576 116.170 119.914 -0.281 0.000 3.578 276 V HA 0.396 4.518 4.120 0.004 0.000 0.290 276 V C 0.848 176.871 176.094 -0.119 0.000 1.376 276 V CA 1.257 63.461 62.300 -0.159 0.000 1.083 276 V CB 0.454 32.206 31.823 -0.119 0.000 0.911 276 V HN 0.270 nan 8.190 nan 0.000 0.433 277 E N 0.116 120.233 120.200 -0.139 0.000 2.641 277 E HA 0.606 4.958 4.350 0.004 0.000 0.224 277 E C 1.355 177.877 176.600 -0.131 0.000 0.951 277 E CA 0.640 56.978 56.400 -0.104 0.000 1.102 277 E CB 1.002 30.649 29.700 -0.089 0.000 1.091 277 E HN 0.748 nan 8.360 nan 0.000 0.507 278 A N 0.466 123.160 122.820 -0.210 0.000 4.115 278 A HA -0.306 4.017 4.320 0.004 0.000 0.268 278 A C 0.545 177.921 177.584 -0.346 0.000 0.917 278 A CA 1.427 53.286 52.037 -0.296 0.000 1.090 278 A CB -1.555 17.353 19.000 -0.152 0.000 1.067 278 A HN 0.198 nan 8.150 nan 0.000 0.828 279 R N 0.095 120.457 120.500 -0.229 0.000 2.526 279 R HA 0.201 4.543 4.340 0.004 0.000 0.319 279 R C 0.868 177.057 176.300 -0.184 0.000 0.888 279 R CA 0.768 56.769 56.100 -0.166 0.000 1.127 279 R CB -0.537 29.707 30.300 -0.094 0.000 0.888 279 R HN 1.184 nan 8.270 nan 0.000 0.410 280 A N 4.150 126.876 122.820 -0.156 0.000 2.561 280 A HA 0.065 4.387 4.320 0.004 0.000 0.234 280 A C 0.329 177.911 177.584 -0.003 0.000 1.055 280 A CA -0.187 51.791 52.037 -0.098 0.000 0.756 280 A CB 0.234 19.178 19.000 -0.093 0.000 0.986 280 A HN 0.544 nan 8.150 nan 0.000 0.505 281 L N 1.513 122.789 121.223 0.088 0.000 2.544 281 L HA 0.573 4.915 4.340 0.004 0.000 0.256 281 L C 1.037 177.852 176.870 -0.091 0.000 1.097 281 L CA 0.284 55.071 54.840 -0.089 0.000 0.812 281 L CB 1.485 43.312 42.059 -0.386 0.000 1.440 281 L HN 0.768 nan 8.230 nan 0.000 0.496 282 S N -0.574 115.065 115.700 -0.102 0.000 2.654 282 S HA 0.627 5.099 4.470 0.004 0.000 0.283 282 S C -0.389 174.227 174.600 0.027 0.000 1.180 282 S CA -0.080 58.122 58.200 0.004 0.000 1.021 282 S CB 1.089 64.326 63.200 0.062 0.000 1.018 282 S HN 0.604 nan 8.310 nan 0.000 0.532 283 E N 0.400 120.609 120.200 0.014 0.000 1.986 283 E HA 0.566 4.918 4.350 0.004 0.000 0.264 283 E C 0.596 177.199 176.600 0.004 0.000 1.023 283 E CA -0.002 56.400 56.400 0.004 0.000 0.834 283 E CB -0.259 29.435 29.700 -0.009 0.000 1.111 283 E HN 1.147 nan 8.360 nan 0.000 0.417 284 R N 1.010 121.516 120.500 0.010 0.000 1.517 284 R HA 0.027 4.369 4.340 0.004 0.000 0.031 284 R C 0.638 176.904 176.300 -0.056 0.000 0.808 284 R CA 0.184 56.267 56.100 -0.029 0.000 3.430 284 R CB -1.480 28.805 30.300 -0.025 0.000 0.724 284 R HN 1.213 nan 8.270 nan 0.000 0.578 285 F N 3.990 123.841 119.950 -0.166 0.000 2.612 285 F HA 0.448 4.978 4.527 0.004 0.000 0.389 285 F C 0.597 176.225 175.800 -0.287 0.000 1.055 285 F CA 0.940 58.806 58.000 -0.224 0.000 1.232 285 F CB 0.636 39.521 39.000 -0.192 0.000 1.044 285 F HN 0.809 nan 8.300 nan 0.000 0.560 286 S N 5.388 120.549 115.700 -0.898 0.000 2.625 286 S HA 0.511 4.983 4.470 0.004 0.000 0.271 286 S C -0.538 173.438 174.600 -1.039 0.000 1.161 286 S CA -1.095 56.674 58.200 -0.719 0.000 0.820 286 S CB 1.331 64.272 63.200 -0.433 0.000 1.137 286 S HN 0.673 nan 8.310 nan 0.000 0.470 287 L N 0.987 121.794 121.223 -0.693 0.000 2.728 287 L HA 0.309 4.651 4.340 0.004 0.000 0.235 287 L C 0.811 177.419 176.870 -0.437 0.000 1.197 287 L CA 0.041 54.527 54.840 -0.591 0.000 0.992 287 L CB -0.529 41.427 42.059 -0.172 0.000 1.263 287 L HN 0.883 nan 8.230 nan 0.000 0.484 288 T N -2.694 111.525 114.554 -0.559 0.000 2.992 288 T HA 0.089 4.441 4.350 0.004 0.000 0.255 288 T C 0.780 175.216 174.700 -0.440 0.000 0.938 288 T CA 0.030 61.982 62.100 -0.248 0.000 0.895 288 T CB 0.690 69.487 68.868 -0.117 0.000 1.221 288 T HN 0.001 nan 8.240 nan 0.000 0.512 289 S N 2.091 117.358 115.700 -0.721 0.000 2.410 289 S HA 0.436 4.908 4.470 0.004 0.000 0.304 289 S C -0.910 173.183 174.600 -0.845 0.000 1.095 289 S CA -0.773 57.094 58.200 -0.555 0.000 1.089 289 S CB 0.404 63.360 63.200 -0.406 0.000 0.968 289 S HN 0.297 nan 8.310 nan 0.000 0.480 290 W N 0.000 121.193 121.300 -0.178 0.000 2.388 290 W HA 0.000 4.663 4.660 0.004 0.000 0.303 290 W CA 0.000 57.239 57.345 -0.177 0.000 1.226 290 W CB 0.000 29.366 29.460 -0.157 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535