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 1e5s_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 0.000 176.565 176.300 0.442 0.000 1.140 1 M CA 0.000 55.514 55.300 0.357 0.000 0.988 1 M CB 0.000 32.831 32.600 0.385 0.000 1.302 2 R N 1.637 122.360 120.500 0.371 0.000 2.641 2 R HA 0.458 4.801 4.340 0.006 0.000 0.269 2 R C -0.325 176.280 176.300 0.509 0.000 1.074 2 R CA -0.212 56.090 56.100 0.337 0.000 1.133 2 R CB 0.886 31.330 30.300 0.240 0.000 1.029 2 R HN 0.681 nan 8.270 nan 0.000 0.488 3 S N 2.447 118.325 115.700 0.296 0.000 2.565 3 S HA 0.177 4.651 4.470 0.006 0.000 0.276 3 S C -0.300 174.586 174.600 0.476 0.000 1.326 3 S CA -0.366 57.986 58.200 0.254 0.000 1.045 3 S CB 0.363 63.616 63.200 0.089 0.000 0.918 3 S HN 0.664 nan 8.310 nan 0.000 0.505 4 H N -0.304 119.039 119.070 0.455 0.000 3.060 4 H HA 0.352 4.911 4.556 0.005 0.000 0.330 4 H C -1.339 173.808 175.328 -0.302 0.000 1.305 4 H CA -0.980 55.114 56.048 0.077 0.000 1.209 4 H CB 0.014 29.817 29.762 0.067 0.000 1.913 4 H HN 0.421 nan 8.280 nan 0.000 0.534 5 I N 2.194 122.272 120.570 -0.819 0.000 2.648 5 I HA -0.089 4.085 4.170 0.006 0.000 0.284 5 I C 1.271 177.244 176.117 -0.240 0.000 1.153 5 I CA -0.018 60.772 61.300 -0.850 0.000 1.426 5 I CB 0.776 38.252 38.000 -0.873 0.000 1.381 5 I HN 0.465 nan 8.210 nan 0.000 0.571 6 L N 5.241 126.399 121.223 -0.109 0.000 2.408 6 L HA 0.353 4.697 4.340 0.006 0.000 0.215 6 L C 1.004 177.798 176.870 -0.126 0.000 1.081 6 L CA 0.268 55.140 54.840 0.053 0.000 0.840 6 L CB 0.033 42.322 42.059 0.384 0.000 1.002 6 L HN 0.863 nan 8.230 nan 0.000 0.468 7 G N -0.456 108.308 108.800 -0.059 0.000 2.428 7 G HA2 0.306 4.269 3.960 0.006 0.000 0.305 7 G HA3 0.306 4.269 3.960 0.006 0.000 0.305 7 G C -1.531 173.360 174.900 -0.015 0.000 1.260 7 G CA -0.466 44.592 45.100 -0.069 0.000 0.853 7 G HN -0.142 nan 8.290 nan 0.000 0.480 8 K N 0.441 120.853 120.400 0.020 0.000 2.956 8 K HA 0.297 4.620 4.320 0.006 0.000 0.239 8 K C -0.304 176.331 176.600 0.059 0.000 1.253 8 K CA -0.630 55.681 56.287 0.039 0.000 0.963 8 K CB 0.031 32.534 32.500 0.004 0.000 1.297 8 K HN 0.831 nan 8.250 nan 0.000 0.566 9 I N -0.880 119.740 120.570 0.084 0.000 2.836 9 I HA 0.331 4.504 4.170 0.006 0.000 0.285 9 I C 0.183 176.349 176.117 0.082 0.000 1.174 9 I CA 0.003 61.350 61.300 0.079 0.000 1.405 9 I CB 0.670 38.718 38.000 0.081 0.000 1.385 9 I HN 0.342 nan 8.210 nan 0.000 0.594 10 E N 4.572 124.823 120.200 0.084 0.000 2.301 10 E HA 0.545 4.899 4.350 0.006 0.000 0.275 10 E C -1.319 175.356 176.600 0.125 0.000 1.030 10 E CA -0.331 56.124 56.400 0.092 0.000 0.852 10 E CB 0.944 30.690 29.700 0.078 0.000 1.060 10 E HN 0.660 nan 8.360 nan 0.000 0.401 11 L N 3.237 124.540 121.223 0.133 0.000 2.296 11 L HA 0.316 4.660 4.340 0.006 0.000 0.286 11 L C -0.141 176.847 176.870 0.195 0.000 1.023 11 L CA -0.852 54.103 54.840 0.191 0.000 0.812 11 L CB 1.433 43.586 42.059 0.158 0.000 1.223 11 L HN 0.465 nan 8.230 nan 0.000 0.421 12 D N 2.423 122.986 120.400 0.272 0.000 2.416 12 D HA 0.019 4.662 4.640 0.006 0.000 0.240 12 D C 0.917 177.273 176.300 0.093 0.000 1.250 12 D CA 0.114 54.175 54.000 0.102 0.000 0.967 12 D CB 0.945 41.693 40.800 -0.087 0.000 1.059 12 D HN 0.461 nan 8.370 nan 0.000 0.512 13 Q N 1.165 121.017 119.800 0.087 0.000 1.991 13 Q HA -0.259 4.085 4.340 0.006 0.000 0.213 13 Q C 2.080 178.110 176.000 0.049 0.000 1.022 13 Q CA 3.137 58.987 55.803 0.079 0.000 0.877 13 Q CB -0.580 28.191 28.738 0.056 0.000 0.970 13 Q HN 0.635 nan 8.270 nan 0.000 0.414 14 T N -1.615 112.945 114.554 0.010 0.000 2.788 14 T HA -0.148 4.206 4.350 0.006 0.000 0.268 14 T C 1.763 176.435 174.700 -0.047 0.000 1.044 14 T CA 1.202 63.296 62.100 -0.009 0.000 1.139 14 T CB -0.194 68.664 68.868 -0.016 0.000 0.867 14 T HN 0.164 nan 8.240 nan 0.000 0.454 15 R N 0.390 120.811 120.500 -0.132 0.000 2.280 15 R HA 0.155 4.498 4.340 0.006 0.000 0.207 15 R C 1.927 178.084 176.300 -0.238 0.000 1.043 15 R CA 0.548 56.475 56.100 -0.288 0.000 1.006 15 R CB -0.220 29.735 30.300 -0.576 0.000 0.885 15 R HN 0.450 nan 8.270 nan 0.000 0.467 16 L N -1.437 119.795 121.223 0.015 0.000 2.781 16 L HA 0.284 4.628 4.340 0.006 0.000 0.245 16 L C 1.622 178.599 176.870 0.178 0.000 1.118 16 L CA 0.868 55.890 54.840 0.304 0.000 0.918 16 L CB -0.461 41.923 42.059 0.541 0.000 1.246 16 L HN -0.088 nan 8.230 nan 0.000 0.526 17 A N 2.667 125.548 122.820 0.102 0.000 1.859 17 A HA -0.080 4.243 4.320 0.006 0.000 0.217 17 A C 0.035 177.672 177.584 0.088 0.000 1.198 17 A CA 2.021 54.106 52.037 0.081 0.000 0.629 17 A CB -2.135 16.897 19.000 0.052 0.000 0.830 17 A HN 0.497 nan 8.150 nan 0.000 0.446 18 P HA -0.162 nan 4.420 nan 0.000 0.219 18 P C 0.074 177.455 177.300 0.135 0.000 1.146 18 P CA 1.679 64.835 63.100 0.093 0.000 0.808 18 P CB -0.217 31.525 31.700 0.071 0.000 0.779 19 D N -0.436 120.054 120.400 0.150 0.000 2.183 19 D HA -0.023 4.620 4.640 0.006 0.000 0.203 19 D C 2.083 178.492 176.300 0.180 0.000 0.969 19 D CA 0.772 54.877 54.000 0.176 0.000 0.842 19 D CB -0.530 40.385 40.800 0.191 0.000 0.957 19 D HN 0.201 nan 8.370 nan 0.000 0.484 20 L N 0.018 121.322 121.223 0.135 0.000 2.179 20 L HA 0.093 4.436 4.340 0.006 0.000 0.208 20 L C 2.366 179.285 176.870 0.082 0.000 1.096 20 L CA 0.623 55.522 54.840 0.097 0.000 0.779 20 L CB -0.399 41.705 42.059 0.076 0.000 0.922 20 L HN -0.008 nan 8.230 nan 0.000 0.443 21 A N -0.078 122.799 122.820 0.094 0.000 1.873 21 A HA -0.274 4.049 4.320 0.006 0.000 0.215 21 A C 2.203 179.827 177.584 0.068 0.000 1.186 21 A CA 1.464 53.541 52.037 0.067 0.000 0.616 21 A CB -0.828 18.216 19.000 0.075 0.000 0.823 21 A HN 0.418 nan 8.150 nan 0.000 0.442 22 Y N 0.593 120.895 120.300 0.003 0.000 2.049 22 Y HA -0.222 4.331 4.550 0.005 0.000 0.277 22 Y C 2.047 177.929 175.900 -0.031 0.000 1.143 22 Y CA 2.065 60.153 58.100 -0.020 0.000 1.115 22 Y CB -0.564 37.894 38.460 -0.004 0.000 0.975 22 Y HN 0.202 nan 8.280 nan 0.000 0.487 23 L N -0.116 121.124 121.223 0.028 0.000 2.081 23 L HA -0.303 4.040 4.340 0.006 0.000 0.212 23 L C 2.666 179.470 176.870 -0.111 0.000 1.080 23 L CA 1.329 56.125 54.840 -0.073 0.000 0.754 23 L CB -0.954 41.132 42.059 0.044 0.000 0.893 23 L HN 0.433 nan 8.230 nan 0.000 0.433 24 A N -0.695 122.089 122.820 -0.061 0.000 2.066 24 A HA 0.031 4.354 4.320 0.006 0.000 0.218 24 A C 2.343 179.875 177.584 -0.087 0.000 1.157 24 A CA 1.477 53.486 52.037 -0.046 0.000 0.670 24 A CB -0.350 18.630 19.000 -0.035 0.000 0.804 24 A HN 0.416 nan 8.150 nan 0.000 0.453 25 A N -1.053 121.671 122.820 -0.160 0.000 2.063 25 A HA 0.433 4.756 4.320 0.006 0.000 0.211 25 A C 0.957 178.397 177.584 -0.241 0.000 1.177 25 A CA 0.112 52.047 52.037 -0.170 0.000 0.759 25 A CB -0.395 18.512 19.000 -0.154 0.000 0.857 25 A HN 0.244 nan 8.150 nan 0.000 0.468 26 V N 1.778 121.444 119.914 -0.413 0.000 2.752 26 V HA -0.027 4.096 4.120 0.006 0.000 0.306 26 V C -1.318 174.664 176.094 -0.187 0.000 1.099 26 V CA 0.268 62.338 62.300 -0.383 0.000 1.240 26 V CB 1.237 32.751 31.823 -0.514 0.000 0.887 26 V HN 0.371 nan 8.190 nan 0.000 0.499 27 P HA 0.057 nan 4.420 nan 0.000 0.234 27 P C 0.557 177.820 177.300 -0.061 0.000 1.175 27 P CA 0.886 63.942 63.100 -0.075 0.000 0.801 27 P CB -0.068 31.600 31.700 -0.053 0.000 0.891 28 T N -2.356 112.180 114.554 -0.030 0.000 0.541 28 T HA -0.181 4.172 4.350 0.006 0.000 0.774 28 T C 0.503 175.191 174.700 -0.021 0.000 0.992 28 T CA 0.115 62.210 62.100 -0.009 0.000 4.077 28 T CB -1.769 67.076 68.868 -0.038 0.000 2.303 28 T HN 0.153 nan 8.240 nan 0.000 0.398 29 V N -1.240 118.671 119.914 -0.004 0.000 3.816 29 V HA 0.803 4.926 4.120 0.006 0.000 0.281 29 V C 0.644 176.719 176.094 -0.033 0.000 1.027 29 V CA 0.606 62.900 62.300 -0.010 0.000 1.032 29 V CB -0.293 31.535 31.823 0.008 0.000 1.226 29 V HN 1.830 nan 8.190 nan 0.000 0.448 36 F N 2.465 122.434 119.950 0.031 0.000 2.724 36 F HA 0.446 4.977 4.527 0.005 0.000 0.310 36 F C 0.250 176.117 175.800 0.112 0.000 1.107 36 F CA -0.198 57.911 58.000 0.183 0.000 1.218 36 F CB 1.188 40.265 39.000 0.128 0.000 1.042 36 F HN -0.106 nan 8.300 nan 0.000 0.540 37 S N 1.716 117.433 115.700 0.028 0.000 2.601 37 S HA 0.382 4.856 4.470 0.006 0.000 0.271 37 S C -0.016 174.495 174.600 -0.148 0.000 1.305 37 S CA -0.564 57.447 58.200 -0.315 0.000 1.022 37 S CB 0.810 63.466 63.200 -0.906 0.000 0.940 37 S HN 0.445 nan 8.310 nan 0.000 0.525 38 N N -0.267 118.304 118.700 -0.214 0.000 2.902 38 N HA 0.563 5.306 4.740 0.006 0.000 0.268 38 N C 0.225 175.835 175.510 0.165 0.000 1.450 38 N CA -0.365 52.641 53.050 -0.074 0.000 0.819 38 N CB 0.337 38.545 38.487 -0.465 0.000 1.540 38 N HN 0.786 nan 8.380 nan 0.000 0.545 39 G N -0.106 108.779 108.800 0.142 0.000 2.625 39 G HA2 -0.286 3.678 3.960 0.006 0.000 0.311 39 G HA3 -0.286 3.678 3.960 0.006 0.000 0.311 39 G C -0.807 174.241 174.900 0.247 0.000 1.324 39 G CA 0.180 45.386 45.100 0.177 0.000 0.918 39 G HN 0.713 nan 8.290 nan 0.000 0.556 40 F N 1.368 121.345 119.950 0.046 0.000 2.420 40 F HA 0.625 5.155 4.527 0.006 0.000 0.352 40 F C 0.453 176.293 175.800 0.067 0.000 1.108 40 F CA -0.167 57.789 58.000 -0.073 0.000 1.162 40 F CB 0.471 39.419 39.000 -0.086 0.000 1.118 40 F HN 0.771 nan 8.300 nan 0.000 0.510 41 W N 6.157 127.088 121.300 -0.615 0.000 3.083 41 W HA 0.745 5.408 4.660 0.005 0.000 0.333 41 W C -2.075 174.078 176.519 -0.610 0.000 1.217 41 W CA -1.568 55.555 57.345 -0.370 0.000 1.170 41 W CB 0.997 30.345 29.460 -0.187 0.000 1.437 41 W HN 0.691 nan 8.180 nan 0.000 0.557 42 K N 1.752 122.046 120.400 -0.177 0.000 2.610 42 K HA 0.370 4.694 4.320 0.006 0.000 0.267 42 K C -2.084 174.692 176.600 0.294 0.000 0.943 42 K CA -0.634 55.523 56.287 -0.215 0.000 0.862 42 K CB 1.110 33.414 32.500 -0.327 0.000 1.376 42 K HN 0.750 nan 8.250 nan 0.000 0.412 43 H N 0.429 119.480 119.070 -0.032 0.000 2.821 43 H HA 0.577 5.136 4.556 0.005 0.000 0.373 43 H C -1.254 174.040 175.328 -0.057 0.000 1.165 43 H CA -0.814 55.232 56.048 -0.003 0.000 1.154 43 H CB 2.284 32.076 29.762 0.049 0.000 1.765 43 H HN 0.201 nan 8.280 nan 0.000 0.549 44 V N 4.279 124.216 119.914 0.039 0.000 2.439 44 V HA 0.240 4.363 4.120 0.006 0.000 0.277 44 V C -2.423 173.647 176.094 -0.039 0.000 1.008 44 V CA -1.543 60.696 62.300 -0.101 0.000 0.846 44 V CB 1.626 33.308 31.823 -0.234 0.000 1.031 44 V HN 0.634 nan 8.190 nan 0.000 0.441 45 P HA 0.156 nan 4.420 nan 0.000 0.271 45 P C 0.027 177.383 177.300 0.093 0.000 1.233 45 P CA -0.021 63.123 63.100 0.073 0.000 0.764 45 P CB 1.933 33.689 31.700 0.095 0.000 0.825 46 L N 2.430 123.718 121.223 0.109 0.000 2.357 46 L HA 0.321 4.665 4.340 0.006 0.000 0.211 46 L C 0.754 177.619 176.870 -0.009 0.000 1.075 46 L CA 1.061 55.957 54.840 0.094 0.000 0.830 46 L CB -0.319 41.921 42.059 0.301 0.000 0.996 46 L HN 0.509 nan 8.230 nan 0.000 0.467 47 W N -0.555 120.717 121.300 -0.047 0.000 3.138 47 W HA 0.356 5.019 4.660 0.004 0.000 0.331 47 W C -0.476 176.005 176.519 -0.064 0.000 1.166 47 W CA -0.740 56.565 57.345 -0.067 0.000 1.212 47 W CB 2.042 31.432 29.460 -0.117 0.000 1.399 47 W HN -0.108 nan 8.180 nan 0.000 0.514 68 P HA 0.276 nan 4.420 nan 0.000 0.276 68 P C 0.030 177.106 177.300 -0.373 0.000 1.337 68 P CA 0.416 63.129 63.100 -0.646 0.000 0.958 68 P CB 0.563 31.910 31.700 -0.589 0.000 1.078 69 T N -2.469 111.856 114.554 -0.381 0.000 2.883 69 T HA 0.493 4.846 4.350 0.006 0.000 0.301 69 T C 0.798 175.373 174.700 -0.208 0.000 1.158 69 T CA 0.060 62.035 62.100 -0.208 0.000 1.007 69 T CB 0.997 69.812 68.868 -0.089 0.000 1.186 69 T HN 0.283 nan 8.240 nan 0.000 0.499 70 A N 1.248 123.934 122.820 -0.224 0.000 2.148 70 A HA -0.158 4.165 4.320 0.006 0.000 0.222 70 A C 1.666 179.125 177.584 -0.209 0.000 1.161 70 A CA 1.744 53.640 52.037 -0.236 0.000 0.662 70 A CB -0.788 18.055 19.000 -0.262 0.000 0.799 70 A HN 0.876 nan 8.150 nan 0.000 0.466 71 H N -1.164 117.919 119.070 0.021 0.000 2.399 71 H HA 0.002 4.561 4.556 0.005 0.000 0.300 71 H C 2.317 177.601 175.328 -0.073 0.000 1.048 71 H CA 1.243 57.341 56.048 0.083 0.000 1.370 71 H CB -0.739 29.116 29.762 0.155 0.000 1.428 71 H HN 0.273 nan 8.280 nan 0.000 0.534 72 V N 2.254 122.117 119.914 -0.086 0.000 2.232 72 V HA -0.334 3.790 4.120 0.006 0.000 0.254 72 V C 2.450 178.467 176.094 -0.129 0.000 1.058 72 V CA 2.397 64.567 62.300 -0.217 0.000 1.048 72 V CB -0.519 31.006 31.823 -0.497 0.000 0.668 72 V HN 0.398 nan 8.190 nan 0.000 0.462 73 E N -0.753 119.356 120.200 -0.152 0.000 2.171 73 E HA -0.200 4.153 4.350 0.006 0.000 0.197 73 E C 1.145 177.643 176.600 -0.170 0.000 0.997 73 E CA 0.916 57.229 56.400 -0.146 0.000 0.810 73 E CB -0.573 29.019 29.700 -0.179 0.000 0.738 73 E HN 0.784 nan 8.360 nan 0.000 0.467 74 H N 0.390 119.309 119.070 -0.252 0.000 3.017 74 H HA 0.098 4.658 4.556 0.005 0.000 0.276 74 H C -0.152 174.823 175.328 -0.588 0.000 1.062 74 H CA -0.366 55.401 56.048 -0.468 0.000 1.486 74 H CB 0.121 29.484 29.762 -0.666 0.000 1.507 74 H HN -0.237 nan 8.280 nan 0.000 0.508 75 V N 5.520 125.316 119.914 -0.197 0.000 5.384 75 V HA -0.242 3.882 4.120 0.006 0.000 0.326 75 V C -1.528 174.545 176.094 -0.036 0.000 0.689 75 V CA -0.048 62.187 62.300 -0.108 0.000 1.241 75 V CB -1.181 30.569 31.823 -0.122 0.000 1.471 75 V HN 0.827 nan 8.190 nan 0.000 0.451 76 P HA -0.211 nan 4.420 nan 0.000 0.211 76 P C 1.286 178.705 177.300 0.199 0.000 1.119 76 P CA 1.836 64.993 63.100 0.094 0.000 0.815 76 P CB 0.220 31.972 31.700 0.086 0.000 0.550 77 Y N -0.517 119.814 120.300 0.052 0.000 2.729 77 Y HA -0.334 4.219 4.550 0.006 0.000 0.496 77 Y C 2.183 178.135 175.900 0.088 0.000 0.909 77 Y CA 2.194 60.332 58.100 0.064 0.000 3.293 77 Y CB -2.184 36.308 38.460 0.054 0.000 0.796 77 Y HN 0.004 nan 8.280 nan 0.000 0.564 78 L N 0.292 121.513 121.223 -0.003 0.000 2.093 78 L HA -0.194 4.149 4.340 0.006 0.000 0.208 78 L C 2.570 179.489 176.870 0.082 0.000 1.085 78 L CA 1.870 56.657 54.840 -0.088 0.000 0.755 78 L CB -0.639 41.423 42.059 0.005 0.000 0.904 78 L HN 0.287 nan 8.230 nan 0.000 0.435 79 K N 0.705 121.225 120.400 0.201 0.000 2.074 79 K HA -0.276 4.047 4.320 0.006 0.000 0.209 79 K C 1.968 178.714 176.600 0.243 0.000 1.048 79 K CA 1.914 58.409 56.287 0.347 0.000 0.926 79 K CB 0.017 32.658 32.500 0.234 0.000 0.713 79 K HN 0.318 nan 8.250 nan 0.000 0.444 80 E N 0.587 120.893 120.200 0.175 0.000 2.001 80 E HA -0.193 4.161 4.350 0.006 0.000 0.195 80 E C 2.102 178.756 176.600 0.090 0.000 1.002 80 E CA 1.687 58.177 56.400 0.150 0.000 0.819 80 E CB -0.143 29.687 29.700 0.217 0.000 0.769 80 E HN 0.284 nan 8.360 nan 0.000 0.454 81 I N 0.793 121.380 120.570 0.028 0.000 2.065 81 I HA -0.342 3.832 4.170 0.006 0.000 0.236 81 I C 2.672 178.816 176.117 0.045 0.000 1.028 81 I CA 1.742 63.042 61.300 0.001 0.000 1.299 81 I CB -0.769 37.163 38.000 -0.114 0.000 1.015 81 I HN 0.231 nan 8.210 nan 0.000 0.396 82 V N 0.653 120.547 119.914 -0.033 0.000 2.828 82 V HA -0.227 3.896 4.120 0.006 0.000 0.260 82 V C 2.203 178.204 176.094 -0.156 0.000 1.101 82 V CA 2.602 64.807 62.300 -0.158 0.000 1.123 82 V CB -0.879 30.576 31.823 -0.612 0.000 0.704 82 V HN 0.734 nan 8.190 nan 0.000 0.493 83 T N -2.822 111.701 114.554 -0.051 0.000 3.039 83 T HA -0.032 4.321 4.350 0.006 0.000 0.250 83 T C 1.825 176.550 174.700 0.040 0.000 1.052 83 T CA 1.127 63.227 62.100 0.002 0.000 1.125 83 T CB -0.328 68.591 68.868 0.085 0.000 0.908 83 T HN 0.673 nan 8.240 nan 0.000 0.473 84 T N -0.082 114.503 114.554 0.052 0.000 3.009 84 T HA 0.171 4.524 4.350 0.006 0.000 0.258 84 T C 1.908 176.622 174.700 0.024 0.000 1.063 84 T CA 0.485 62.615 62.100 0.050 0.000 1.139 84 T CB -0.511 68.397 68.868 0.066 0.000 0.890 84 T HN 0.201 nan 8.240 nan 0.000 0.471 85 V N -0.253 119.658 119.914 -0.004 0.000 2.575 85 V HA 0.318 4.442 4.120 0.006 0.000 0.242 85 V C 1.033 176.903 176.094 -0.373 0.000 1.045 85 V CA 0.553 62.752 62.300 -0.169 0.000 1.065 85 V CB -0.423 31.217 31.823 -0.306 0.000 0.717 85 V HN 0.343 nan 8.190 nan 0.000 0.467 86 F N -0.719 119.163 119.950 -0.113 0.000 2.476 86 F HA 0.605 5.135 4.527 0.005 0.000 0.358 86 F C 0.711 176.501 175.800 -0.016 0.000 1.091 86 F CA -0.174 57.767 58.000 -0.099 0.000 1.131 86 F CB 0.405 39.408 39.000 0.006 0.000 1.653 86 F HN -0.058 nan 8.300 nan 0.000 0.518 87 D N -1.972 118.626 120.400 0.331 0.000 4.830 87 D HA 0.271 4.915 4.640 0.006 0.000 0.173 87 D C -0.732 175.688 176.300 0.199 0.000 0.872 87 D CA 0.881 54.997 54.000 0.192 0.000 0.936 87 D CB -0.834 40.020 40.800 0.090 0.000 0.792 87 D HN 1.131 nan 8.370 nan 0.000 0.618 88 G N -1.257 107.619 108.800 0.126 0.000 2.675 88 G HA2 -0.060 3.904 3.960 0.006 0.000 0.686 88 G HA3 -0.060 3.904 3.960 0.006 0.000 0.686 88 G C 0.582 175.541 174.900 0.099 0.000 1.215 88 G CA 0.606 45.784 45.100 0.130 0.000 0.777 88 G HN 0.602 nan 8.290 nan 0.000 0.638 89 T N 0.681 115.301 114.554 0.109 0.000 2.946 89 T HA -0.081 4.272 4.350 0.006 0.000 0.270 89 T C 0.781 175.550 174.700 0.114 0.000 1.129 89 T CA 2.445 64.615 62.100 0.117 0.000 1.103 89 T CB -0.229 68.739 68.868 0.167 0.000 0.839 89 T HN 0.686 nan 8.240 nan 0.000 0.544 90 H N -0.750 118.273 119.070 -0.079 0.000 2.877 90 H HA 0.541 5.100 4.556 0.005 0.000 0.347 90 H C -1.132 174.076 175.328 -0.199 0.000 1.042 90 H CA -1.240 54.707 56.048 -0.168 0.000 1.276 90 H CB 1.379 30.988 29.762 -0.256 0.000 1.681 90 H HN 0.064 nan 8.280 nan 0.000 0.521 91 L N 2.305 123.363 121.223 -0.274 0.000 2.680 91 L HA 0.303 4.646 4.340 0.006 0.000 0.260 91 L C -0.444 176.172 176.870 -0.423 0.000 0.975 91 L CA -0.607 53.913 54.840 -0.534 0.000 0.920 91 L CB 1.459 43.084 42.059 -0.722 0.000 1.234 91 L HN 0.730 nan 8.230 nan 0.000 0.429 92 Q N 3.593 123.214 119.800 -0.299 0.000 2.294 92 Q HA 0.642 4.986 4.340 0.006 0.000 0.256 92 Q C -0.319 175.611 176.000 -0.116 0.000 0.907 92 Q CA 0.082 55.796 55.803 -0.149 0.000 0.954 92 Q CB 0.277 29.017 28.738 0.004 0.000 1.102 92 Q HN 0.752 nan 8.270 nan 0.000 0.429 93 M N -0.693 118.786 119.600 -0.202 0.000 3.417 93 M HA 0.561 5.045 4.480 0.006 0.000 0.309 93 M C -1.987 174.209 176.300 -0.174 0.000 1.072 93 M CA -0.139 55.090 55.300 -0.118 0.000 0.882 93 M CB 1.365 33.911 32.600 -0.090 0.000 1.786 93 M HN 0.195 nan 8.290 nan 0.000 0.556 94 A N 1.516 124.287 122.820 -0.082 0.000 2.436 94 A HA 0.624 4.948 4.320 0.006 0.000 0.295 94 A C -1.554 176.036 177.584 0.011 0.000 0.971 94 A CA -0.693 51.295 52.037 -0.081 0.000 0.803 94 A CB 0.959 19.957 19.000 -0.003 0.000 1.045 94 A HN 0.878 nan 8.150 nan 0.000 0.363 95 R N 0.517 120.972 120.500 -0.075 0.000 2.709 95 R HA 0.772 5.115 4.340 0.006 0.000 0.270 95 R C -0.527 175.683 176.300 -0.149 0.000 1.038 95 R CA -0.624 55.430 56.100 -0.075 0.000 0.872 95 R CB 0.912 31.157 30.300 -0.092 0.000 1.259 95 R HN 0.671 nan 8.270 nan 0.000 0.473 96 S N 0.519 116.151 115.700 -0.112 0.000 2.632 96 S HA 0.503 4.976 4.470 0.006 0.000 0.267 96 S C -0.337 174.152 174.600 -0.185 0.000 1.276 96 S CA -0.784 57.344 58.200 -0.121 0.000 0.998 96 S CB 0.541 63.710 63.200 -0.052 0.000 0.953 96 S HN 0.471 nan 8.310 nan 0.000 0.547 97 R N 1.060 121.472 120.500 -0.146 0.000 2.745 97 R HA 0.283 4.627 4.340 0.006 0.000 0.290 97 R C -1.296 175.048 176.300 0.073 0.000 1.260 97 R CA -0.102 55.937 56.100 -0.101 0.000 1.045 97 R CB 1.073 31.212 30.300 -0.268 0.000 1.257 97 R HN 0.739 nan 8.270 nan 0.000 0.400 98 N N 2.418 121.226 118.700 0.180 0.000 2.404 98 N HA 0.695 5.439 4.740 0.006 0.000 0.297 98 N C -1.603 174.083 175.510 0.294 0.000 1.163 98 N CA -0.694 52.493 53.050 0.227 0.000 0.864 98 N CB 1.515 40.164 38.487 0.270 0.000 1.247 98 N HN 0.211 nan 8.380 nan 0.000 0.510 99 L N 1.720 123.112 121.223 0.283 0.000 2.614 99 L HA 0.445 4.789 4.340 0.006 0.000 0.264 99 L C -1.835 175.166 176.870 0.218 0.000 0.940 99 L CA -0.339 54.666 54.840 0.274 0.000 0.903 99 L CB 1.575 43.727 42.059 0.156 0.000 1.306 99 L HN 0.517 nan 8.230 nan 0.000 0.410 100 K N 3.326 123.902 120.400 0.292 0.000 2.378 100 K HA 0.528 4.851 4.320 0.006 0.000 0.252 100 K C -0.076 176.582 176.600 0.096 0.000 0.931 100 K CA -0.914 55.441 56.287 0.113 0.000 0.794 100 K CB 1.568 34.056 32.500 -0.021 0.000 1.181 100 K HN 0.543 nan 8.250 nan 0.000 0.425 101 N N 0.844 119.559 118.700 0.026 0.000 2.707 101 N HA -0.249 4.494 4.740 0.006 0.000 0.253 101 N C -1.719 173.804 175.510 0.023 0.000 0.998 101 N CA 1.042 54.108 53.050 0.027 0.000 0.751 101 N CB -0.506 38.010 38.487 0.047 0.000 0.920 101 N HN 0.706 nan 8.380 nan 0.000 0.539 102 A N -0.103 122.695 122.820 -0.037 0.000 2.569 102 A HA 0.858 5.181 4.320 0.006 0.000 0.290 102 A C -0.849 176.620 177.584 -0.191 0.000 1.136 102 A CA -0.680 51.318 52.037 -0.065 0.000 0.710 102 A CB 1.549 20.575 19.000 0.043 0.000 1.303 102 A HN 0.357 nan 8.150 nan 0.000 0.413 103 I N 0.498 120.943 120.570 -0.209 0.000 2.619 103 I HA 0.637 4.811 4.170 0.006 0.000 0.292 103 I C -1.270 174.740 176.117 -0.178 0.000 1.100 103 I CA -0.964 60.207 61.300 -0.216 0.000 1.043 103 I CB 2.055 39.960 38.000 -0.158 0.000 1.239 103 I HN 0.755 nan 8.210 nan 0.000 0.420 104 V N 8.254 128.114 119.914 -0.090 0.000 2.370 104 V HA 0.523 4.647 4.120 0.006 0.000 0.283 104 V C 0.166 176.302 176.094 0.070 0.000 1.023 104 V CA -0.624 61.645 62.300 -0.052 0.000 0.857 104 V CB 1.229 33.030 31.823 -0.037 0.000 0.985 104 V HN 0.712 nan 8.190 nan 0.000 0.443 105 I N 4.676 125.308 120.570 0.104 0.000 2.932 105 I HA 0.352 4.525 4.170 0.006 0.000 0.295 105 I C -2.222 174.023 176.117 0.214 0.000 1.227 105 I CA -1.164 60.244 61.300 0.181 0.000 1.429 105 I CB -0.194 37.931 38.000 0.209 0.000 1.339 105 I HN 0.398 nan 8.210 nan 0.000 0.589 106 P HA 0.100 nan 4.420 nan 0.000 0.265 106 P C -0.985 176.338 177.300 0.037 0.000 1.193 106 P CA 0.704 63.818 63.100 0.023 0.000 0.765 106 P CB 0.294 31.976 31.700 -0.030 0.000 0.823 107 H N 0.702 119.566 119.070 -0.343 0.000 3.020 107 H HA 0.297 4.856 4.556 0.005 0.000 0.303 107 H C -1.142 173.847 175.328 -0.564 0.000 1.332 107 H CA -1.095 54.686 56.048 -0.444 0.000 1.282 107 H CB 0.686 30.164 29.762 -0.473 0.000 1.928 107 H HN 0.426 nan 8.280 nan 0.000 0.519 108 R N 0.994 121.218 120.500 -0.459 0.000 2.536 108 R HA 0.315 4.659 4.340 0.006 0.000 0.279 108 R C -0.806 175.312 176.300 -0.304 0.000 1.001 108 R CA -0.625 55.244 56.100 -0.385 0.000 1.027 108 R CB 0.972 31.120 30.300 -0.252 0.000 1.096 108 R HN 0.396 nan 8.270 nan 0.000 0.502 109 D N 0.413 120.608 120.400 -0.342 0.000 2.317 109 D HA 0.085 4.728 4.640 0.006 0.000 0.211 109 D C -0.151 175.968 176.300 -0.302 0.000 0.966 109 D CA 1.261 55.077 54.000 -0.307 0.000 0.876 109 D CB -0.060 40.567 40.800 -0.288 0.000 0.927 109 D HN 0.454 nan 8.370 nan 0.000 0.519 120 Y N 4.466 124.969 120.300 0.339 0.000 2.681 120 Y HA 0.661 5.214 4.550 0.005 0.000 0.347 120 Y C -0.309 175.847 175.900 0.426 0.000 1.029 120 Y CA -2.438 55.850 58.100 0.314 0.000 1.279 120 Y CB 0.257 38.891 38.460 0.290 0.000 1.096 120 Y HN 0.680 nan 8.280 nan 0.000 0.580 121 F N 4.506 124.565 119.950 0.181 0.000 2.553 121 F HA 0.331 4.861 4.527 0.006 0.000 0.292 121 F C 0.384 176.199 175.800 0.025 0.000 1.267 121 F CA 0.822 58.964 58.000 0.237 0.000 1.323 121 F CB 0.445 39.585 39.000 0.235 0.000 1.266 121 F HN 0.555 nan 8.300 nan 0.000 0.537 122 R N 0.649 121.045 120.500 -0.174 0.000 4.887 122 R HA 0.226 4.569 4.340 0.006 0.000 0.269 122 R C -1.920 174.259 176.300 -0.203 0.000 0.993 122 R CA -0.095 55.876 56.100 -0.214 0.000 1.421 122 R CB -0.073 30.028 30.300 -0.332 0.000 1.236 122 R HN 0.856 nan 8.270 nan 0.000 0.603 123 T N 0.935 115.477 114.554 -0.021 0.000 2.855 123 T HA 0.694 5.047 4.350 0.006 0.000 0.281 123 T C -0.839 173.881 174.700 0.034 0.000 1.007 123 T CA -0.603 61.526 62.100 0.048 0.000 1.009 123 T CB 1.441 70.430 68.868 0.200 0.000 0.983 123 T HN 0.294 nan 8.240 nan 0.000 0.455 124 F N 2.877 122.801 119.950 -0.045 0.000 2.529 124 F HA 0.692 5.222 4.527 0.005 0.000 0.320 124 F C -0.672 175.142 175.800 0.024 0.000 1.118 124 F CA -1.410 56.547 58.000 -0.073 0.000 0.915 124 F CB 2.285 41.172 39.000 -0.187 0.000 1.161 124 F HN 0.714 nan 8.300 nan 0.000 0.445 125 M N 8.230 127.771 119.600 -0.098 0.000 2.090 125 M HA 0.344 4.827 4.480 0.006 0.000 0.277 125 M C -1.879 174.419 176.300 -0.004 0.000 0.935 125 M CA -0.678 54.672 55.300 0.083 0.000 0.966 125 M CB 1.280 33.914 32.600 0.057 0.000 1.635 125 M HN 0.480 nan 8.290 nan 0.000 0.446 126 V N 5.627 125.649 119.914 0.179 0.000 2.637 126 V HA 0.077 4.200 4.120 0.006 0.000 0.296 126 V C 0.361 176.500 176.094 0.075 0.000 1.046 126 V CA 0.035 62.420 62.300 0.142 0.000 1.066 126 V CB 1.142 33.072 31.823 0.179 0.000 0.968 126 V HN 0.869 nan 8.190 nan 0.000 0.483 127 L N 5.766 127.014 121.223 0.043 0.000 2.640 127 L HA 0.469 4.813 4.340 0.006 0.000 0.230 127 L C 0.635 177.544 176.870 0.064 0.000 1.123 127 L CA 0.610 55.476 54.840 0.044 0.000 0.900 127 L CB -1.159 40.912 42.059 0.019 0.000 1.146 127 L HN 0.786 nan 8.230 nan 0.000 0.484 128 E N -1.634 118.607 120.200 0.068 0.000 2.430 128 E HA 0.186 4.539 4.350 0.006 0.000 0.279 128 E C -1.292 175.351 176.600 0.072 0.000 1.003 128 E CA -0.833 55.607 56.400 0.067 0.000 0.801 128 E CB 1.323 31.055 29.700 0.053 0.000 1.313 128 E HN -0.206 nan 8.360 nan 0.000 0.459 129 D N 1.003 121.446 120.400 0.072 0.000 2.383 129 D HA 0.119 4.762 4.640 0.006 0.000 0.245 129 D C -1.221 175.117 176.300 0.064 0.000 1.263 129 D CA 0.305 54.355 54.000 0.083 0.000 0.936 129 D CB 0.571 41.415 40.800 0.074 0.000 1.053 129 D HN 0.283 nan 8.370 nan 0.000 0.507 130 S N 4.247 119.990 115.700 0.071 0.000 2.601 130 S HA 0.383 4.857 4.470 0.006 0.000 0.312 130 S C -1.808 172.830 174.600 0.062 0.000 1.107 130 S CA -1.569 56.650 58.200 0.032 0.000 1.129 130 S CB 1.205 64.404 63.200 -0.002 0.000 0.982 130 S HN 0.269 nan 8.310 nan 0.000 0.469 131 P HA 0.014 nan 4.420 nan 0.000 0.217 131 P C 0.561 177.760 177.300 -0.169 0.000 1.150 131 P CA 0.907 63.972 63.100 -0.059 0.000 0.832 131 P CB 0.133 31.807 31.700 -0.045 0.000 0.787 132 L N -1.614 119.533 121.223 -0.127 0.000 2.783 132 L HA 0.319 4.662 4.340 0.006 0.000 0.236 132 L C 0.571 177.200 176.870 -0.403 0.000 1.225 132 L CA -0.659 54.113 54.840 -0.112 0.000 1.026 132 L CB -0.423 41.732 42.059 0.160 0.000 1.314 132 L HN -0.124 nan 8.230 nan 0.000 0.489 133 A N 0.208 122.657 122.820 -0.618 0.000 2.260 133 A HA 0.763 5.086 4.320 0.006 0.000 0.314 133 A C -0.881 176.174 177.584 -0.883 0.000 1.257 133 A CA -0.129 51.567 52.037 -0.569 0.000 0.871 133 A CB 0.350 19.183 19.000 -0.277 0.000 1.166 133 A HN 0.149 nan 8.150 nan 0.000 0.522 134 F N 0.055 119.886 119.950 -0.199 0.000 2.675 134 F HA 0.678 5.208 4.527 0.005 0.000 0.324 134 F C 0.027 175.690 175.800 -0.229 0.000 1.106 134 F CA -0.471 57.474 58.000 -0.092 0.000 0.970 134 F CB 1.857 40.904 39.000 0.079 0.000 1.385 134 F HN 0.615 nan 8.300 nan 0.000 0.489 135 H N -1.062 118.113 119.070 0.175 0.000 2.895 135 H HA 0.713 5.272 4.556 0.006 0.000 0.373 135 H C -1.112 174.261 175.328 0.075 0.000 1.174 135 H CA -1.021 55.043 56.048 0.028 0.000 1.144 135 H CB 2.161 31.718 29.762 -0.342 0.000 1.793 135 H HN 0.587 nan 8.280 nan 0.000 0.551 136 S N 1.417 117.188 115.700 0.119 0.000 2.564 136 S HA 0.623 5.096 4.470 0.006 0.000 0.274 136 S C -0.980 173.562 174.600 -0.096 0.000 1.124 136 S CA -0.941 57.224 58.200 -0.058 0.000 0.869 136 S CB 2.005 65.103 63.200 -0.169 0.000 1.105 136 S HN 0.779 nan 8.310 nan 0.000 0.472 137 N N 0.638 119.244 118.700 -0.157 0.000 2.697 137 N HA 0.261 5.005 4.740 0.006 0.000 0.271 137 N C -0.604 174.799 175.510 -0.179 0.000 1.149 137 N CA -0.348 52.615 53.050 -0.145 0.000 0.939 137 N CB 0.720 39.129 38.487 -0.130 0.000 1.534 137 N HN 0.737 nan 8.380 nan 0.000 0.556 138 E N 0.487 120.547 120.200 -0.234 0.000 3.287 138 E HA -0.310 4.044 4.350 0.006 0.000 0.405 138 E C -0.393 175.886 176.600 -0.535 0.000 1.541 138 E CA 1.503 57.730 56.400 -0.289 0.000 1.405 138 E CB -0.623 29.072 29.700 -0.008 0.000 1.576 138 E HN 0.705 nan 8.360 nan 0.000 0.474 139 D N 1.081 121.334 120.400 -0.246 0.000 2.328 139 D HA 0.062 4.706 4.640 0.006 0.000 0.226 139 D C 0.559 176.775 176.300 -0.139 0.000 1.066 139 D CA 0.582 54.456 54.000 -0.211 0.000 0.861 139 D CB 0.218 40.986 40.800 -0.054 0.000 0.912 139 D HN 0.143 nan 8.370 nan 0.000 0.521 140 T N -0.265 114.212 114.554 -0.128 0.000 2.912 140 T HA 0.467 4.820 4.350 0.006 0.000 0.288 140 T C -0.798 173.848 174.700 -0.089 0.000 1.030 140 T CA -0.560 61.499 62.100 -0.067 0.000 1.020 140 T CB 1.941 70.811 68.868 0.002 0.000 1.056 140 T HN -0.312 nan 8.240 nan 0.000 0.480 141 V N 6.055 125.938 119.914 -0.051 0.000 2.483 141 V HA 0.567 4.690 4.120 0.006 0.000 0.297 141 V C 0.009 176.119 176.094 0.026 0.000 1.027 141 V CA -0.806 61.471 62.300 -0.037 0.000 0.855 141 V CB 1.133 32.909 31.823 -0.077 0.000 0.995 141 V HN 0.859 nan 8.190 nan 0.000 0.424 142 I N 1.727 122.315 120.570 0.030 0.000 2.846 142 I HA 0.726 4.899 4.170 0.006 0.000 0.307 142 I C -0.930 175.285 176.117 0.164 0.000 1.053 142 I CA -0.814 60.481 61.300 -0.009 0.000 1.050 142 I CB 2.327 40.038 38.000 -0.482 0.000 1.239 142 I HN 0.750 nan 8.210 nan 0.000 0.439 143 H N 5.527 124.685 119.070 0.147 0.000 2.762 143 H HA 0.540 5.099 4.556 0.006 0.000 0.310 143 H C -1.142 174.214 175.328 0.046 0.000 1.004 143 H CA -0.680 55.478 56.048 0.184 0.000 1.267 143 H CB 1.091 31.028 29.762 0.292 0.000 1.437 143 H HN 0.653 nan 8.280 nan 0.000 0.498 144 M N 4.628 123.883 119.600 -0.576 0.000 2.228 144 M HA 0.256 4.739 4.480 0.006 0.000 0.351 144 M C 0.113 176.298 176.300 -0.192 0.000 1.233 144 M CA 0.428 55.544 55.300 -0.308 0.000 1.129 144 M CB 0.812 33.173 32.600 -0.399 0.000 1.604 144 M HN 0.578 nan 8.290 nan 0.000 0.457 145 R N 2.696 123.294 120.500 0.164 0.000 2.668 145 R HA 0.490 4.833 4.340 0.006 0.000 0.279 145 R C -2.483 173.923 176.300 0.177 0.000 0.976 145 R CA -1.877 54.348 56.100 0.208 0.000 0.978 145 R CB 0.665 31.119 30.300 0.257 0.000 1.133 145 R HN 0.316 nan 8.270 nan 0.000 0.484 146 P HA -0.087 nan 4.420 nan 0.000 0.261 146 P C 0.563 177.941 177.300 0.130 0.000 1.173 146 P CA 1.277 64.453 63.100 0.127 0.000 0.760 146 P CB 0.518 32.284 31.700 0.111 0.000 0.783 147 G N 2.319 111.193 108.800 0.125 0.000 2.336 147 G HA2 -0.245 3.719 3.960 0.006 0.000 0.233 147 G HA3 -0.245 3.719 3.960 0.006 0.000 0.233 147 G C 0.008 174.992 174.900 0.141 0.000 1.053 147 G CA -0.274 44.897 45.100 0.119 0.000 0.625 147 G HN 0.564 nan 8.290 nan 0.000 0.511 148 E N 0.614 120.921 120.200 0.178 0.000 2.413 148 E HA 0.443 4.796 4.350 0.006 0.000 0.263 148 E C 0.177 176.922 176.600 0.242 0.000 1.015 148 E CA 0.176 56.681 56.400 0.176 0.000 0.916 148 E CB 0.914 30.754 29.700 0.233 0.000 0.947 148 E HN 0.444 nan 8.360 nan 0.000 0.440 149 I N 3.209 123.875 120.570 0.159 0.000 2.328 149 I HA 0.220 4.393 4.170 0.006 0.000 0.287 149 I C -0.630 175.589 176.117 0.169 0.000 1.012 149 I CA -0.575 60.873 61.300 0.247 0.000 1.195 149 I CB 0.432 38.615 38.000 0.304 0.000 1.350 149 I HN 0.371 nan 8.210 nan 0.000 0.464 150 W N 6.044 127.402 121.300 0.096 0.000 2.448 150 W HA 0.424 5.087 4.660 0.005 0.000 0.339 150 W C -0.215 176.277 176.519 -0.045 0.000 1.124 150 W CA -0.446 56.902 57.345 0.004 0.000 1.262 150 W CB 1.099 30.498 29.460 -0.101 0.000 1.251 150 W HN 0.242 nan 8.180 nan 0.000 0.597 151 F N 3.513 123.440 119.950 -0.037 0.000 2.420 151 F HA 0.712 5.243 4.527 0.005 0.000 0.342 151 F C -1.544 174.116 175.800 -0.233 0.000 1.113 151 F CA -1.041 56.765 58.000 -0.323 0.000 1.059 151 F CB 0.469 39.144 39.000 -0.542 0.000 1.128 151 F HN 0.059 nan 8.300 nan 0.000 0.475 152 L N 5.306 125.723 121.223 -1.344 0.000 2.401 152 L HA 0.395 4.739 4.340 0.006 0.000 0.266 152 L C -1.043 175.022 176.870 -1.342 0.000 0.991 152 L CA -0.584 53.570 54.840 -1.142 0.000 0.818 152 L CB 1.734 43.418 42.059 -0.625 0.000 1.321 152 L HN 0.600 nan 8.230 nan 0.000 0.413 153 D N 1.306 121.141 120.400 -0.942 0.000 2.193 153 D HA 0.488 5.131 4.640 0.006 0.000 0.244 153 D C 0.536 176.645 176.300 -0.318 0.000 1.064 153 D CA -0.083 53.655 54.000 -0.436 0.000 0.845 153 D CB 2.357 43.131 40.800 -0.043 0.000 1.148 153 D HN 0.616 nan 8.370 nan 0.000 0.464 154 A N 3.452 126.163 122.820 -0.182 0.000 1.930 154 A HA 0.022 4.346 4.320 0.006 0.000 0.217 154 A C 1.845 179.174 177.584 -0.426 0.000 1.175 154 A CA 1.517 53.382 52.037 -0.286 0.000 0.627 154 A CB -0.363 18.628 19.000 -0.015 0.000 0.815 154 A HN 0.600 nan 8.150 nan 0.000 0.443 155 A N -0.273 122.421 122.820 -0.210 0.000 2.239 155 A HA 0.293 4.616 4.320 0.006 0.000 0.209 155 A C 1.322 178.870 177.584 -0.060 0.000 1.171 155 A CA 1.295 53.267 52.037 -0.108 0.000 0.768 155 A CB -0.941 18.194 19.000 0.224 0.000 0.790 155 A HN 0.636 nan 8.150 nan 0.000 0.478 156 T N -4.145 110.373 114.554 -0.060 0.000 2.938 156 T HA 0.561 4.914 4.350 0.006 0.000 0.285 156 T C -0.365 174.312 174.700 -0.039 0.000 1.028 156 T CA -0.752 61.330 62.100 -0.029 0.000 1.005 156 T CB 1.382 70.245 68.868 -0.008 0.000 1.157 156 T HN 0.037 nan 8.240 nan 0.000 0.550 157 V N 3.896 123.772 119.914 -0.064 0.000 2.405 157 V HA 0.321 4.444 4.120 0.006 0.000 0.264 157 V C 0.489 176.488 176.094 -0.157 0.000 1.048 157 V CA -0.448 61.759 62.300 -0.155 0.000 0.966 157 V CB -1.050 30.726 31.823 -0.079 0.000 1.015 157 V HN 1.044 nan 8.190 nan 0.000 0.477 158 H N 2.659 121.520 119.070 -0.348 0.000 2.797 158 H HA 0.884 5.443 4.556 0.006 0.000 0.362 158 H C -0.622 174.550 175.328 -0.260 0.000 1.183 158 H CA -0.831 55.032 56.048 -0.307 0.000 1.197 158 H CB 2.264 31.841 29.762 -0.309 0.000 1.835 158 H HN 0.559 nan 8.280 nan 0.000 0.567 159 S N -0.091 115.616 115.700 0.011 0.000 2.587 159 S HA 0.689 5.162 4.470 0.006 0.000 0.269 159 S C -1.891 172.785 174.600 0.128 0.000 1.154 159 S CA -0.118 58.135 58.200 0.088 0.000 0.824 159 S CB 1.418 64.723 63.200 0.175 0.000 1.118 159 S HN 1.275 nan 8.310 nan 0.000 0.462 160 A N 1.174 124.017 122.820 0.038 0.000 2.539 160 A HA 0.943 5.266 4.320 0.006 0.000 0.296 160 A C -1.132 176.275 177.584 -0.294 0.000 1.073 160 A CA -0.544 51.338 52.037 -0.259 0.000 0.700 160 A CB 1.633 20.398 19.000 -0.391 0.000 1.296 160 A HN 1.746 nan 8.150 nan 0.000 0.405 161 V N 0.651 120.249 119.914 -0.527 0.000 3.178 161 V HA 0.695 4.818 4.120 0.006 0.000 0.302 161 V C -1.519 174.217 176.094 -0.598 0.000 1.262 161 V CA -0.608 61.298 62.300 -0.656 0.000 1.030 161 V CB 2.409 33.495 31.823 -1.229 0.000 1.074 161 V HN 1.077 nan 8.190 nan 0.000 0.438 162 N N 3.165 121.553 118.700 -0.520 0.000 2.558 162 N HA 0.419 5.162 4.740 0.006 0.000 0.285 162 N C -0.673 174.665 175.510 -0.286 0.000 1.112 162 N CA -0.460 52.384 53.050 -0.343 0.000 0.857 162 N CB 1.058 39.449 38.487 -0.160 0.000 1.376 162 N HN 0.555 nan 8.380 nan 0.000 0.526 163 F N 1.308 121.215 119.950 -0.071 0.000 2.802 163 F HA 0.114 4.644 4.527 0.006 0.000 0.300 163 F C 1.281 177.074 175.800 -0.012 0.000 1.168 163 F CA 0.044 58.031 58.000 -0.022 0.000 1.433 163 F CB -0.200 38.816 39.000 0.027 0.000 1.115 163 F HN 0.310 nan 8.300 nan 0.000 0.582 164 S N -1.272 114.494 115.700 0.109 0.000 2.671 164 S HA 0.296 4.769 4.470 0.006 0.000 0.277 164 S C 0.504 175.114 174.600 0.016 0.000 1.165 164 S CA -0.691 57.548 58.200 0.065 0.000 0.822 164 S CB 1.537 64.770 63.200 0.054 0.000 1.150 164 S HN 0.164 nan 8.310 nan 0.000 0.479 165 E N 0.502 120.701 120.200 -0.000 0.000 2.489 165 E HA 0.154 4.507 4.350 0.006 0.000 0.193 165 E C 0.139 176.707 176.600 -0.054 0.000 1.057 165 E CA -0.150 56.228 56.400 -0.036 0.000 0.866 165 E CB -0.371 29.301 29.700 -0.046 0.000 0.916 165 E HN 0.702 nan 8.360 nan 0.000 0.500 166 I N 2.468 123.019 120.570 -0.031 0.000 2.598 166 I HA -0.078 4.096 4.170 0.006 0.000 0.284 166 I C 0.908 177.004 176.117 -0.034 0.000 1.140 166 I CA -0.091 61.190 61.300 -0.031 0.000 1.420 166 I CB 0.708 38.700 38.000 -0.014 0.000 1.387 166 I HN -0.023 nan 8.210 nan 0.000 0.553 167 S N 6.474 122.149 115.700 -0.042 0.000 2.558 167 S HA 0.021 4.495 4.470 0.006 0.000 0.287 167 S C 0.515 175.120 174.600 0.009 0.000 1.321 167 S CA 0.096 58.280 58.200 -0.028 0.000 1.048 167 S CB 0.252 63.433 63.200 -0.033 0.000 0.844 167 S HN 0.680 nan 8.310 nan 0.000 0.512 168 R N 2.772 123.296 120.500 0.040 0.000 2.638 168 R HA 0.148 4.492 4.340 0.006 0.000 0.269 168 R C -0.888 175.467 176.300 0.091 0.000 1.393 168 R CA -0.429 55.707 56.100 0.060 0.000 1.531 168 R CB 0.293 30.622 30.300 0.049 0.000 1.327 168 R HN 0.696 nan 8.270 nan 0.000 0.709 169 Q N 0.833 120.673 119.800 0.066 0.000 2.337 169 Q HA 0.221 4.565 4.340 0.006 0.000 0.270 169 Q C -1.027 174.979 176.000 0.010 0.000 1.002 169 Q CA 0.859 56.690 55.803 0.047 0.000 0.888 169 Q CB 1.148 29.908 28.738 0.038 0.000 1.222 169 Q HN 0.330 nan 8.270 nan 0.000 0.400 170 S N 2.468 118.124 115.700 -0.073 0.000 2.569 170 S HA 0.651 5.124 4.470 0.006 0.000 0.280 170 S C -1.684 172.704 174.600 -0.353 0.000 1.111 170 S CA -0.799 57.251 58.200 -0.251 0.000 0.887 170 S CB 1.272 64.171 63.200 -0.502 0.000 1.095 170 S HN 0.620 nan 8.310 nan 0.000 0.476 171 L N 1.568 122.549 121.223 -0.404 0.000 2.329 171 L HA 0.772 5.116 4.340 0.006 0.000 0.279 171 L C -1.458 175.109 176.870 -0.506 0.000 1.014 171 L CA -0.075 54.560 54.840 -0.341 0.000 0.814 171 L CB 0.828 42.758 42.059 -0.216 0.000 1.257 171 L HN 0.831 nan 8.230 nan 0.000 0.424 172 C N 4.282 123.315 119.300 -0.444 0.000 2.396 172 C HA 0.776 5.239 4.460 0.006 0.000 0.321 172 C C -0.619 174.163 174.990 -0.347 0.000 1.233 172 C CA -0.960 57.805 59.018 -0.420 0.000 1.440 172 C CB 1.221 28.729 27.740 -0.387 0.000 2.110 172 C HN 0.575 nan 8.230 nan 0.000 0.473 173 V N 3.624 123.315 119.914 -0.372 0.000 2.447 173 V HA 0.372 4.496 4.120 0.006 0.000 0.292 173 V C -0.957 174.855 176.094 -0.470 0.000 1.021 173 V CA -0.334 61.650 62.300 -0.528 0.000 0.850 173 V CB 1.674 33.008 31.823 -0.814 0.000 1.005 173 V HN 0.812 nan 8.190 nan 0.000 0.426 174 D N 3.886 123.980 120.400 -0.511 0.000 2.193 174 D HA 0.609 5.253 4.640 0.006 0.000 0.249 174 D C -0.686 175.256 176.300 -0.596 0.000 1.034 174 D CA 0.021 53.781 54.000 -0.401 0.000 0.902 174 D CB 1.882 42.447 40.800 -0.391 0.000 1.182 174 D HN 0.240 nan 8.370 nan 0.000 0.436 175 F N 0.284 120.182 119.950 -0.087 0.000 2.522 175 F HA 0.545 5.074 4.527 0.004 0.000 0.324 175 F C 0.485 176.172 175.800 -0.190 0.000 1.077 175 F CA -1.208 56.711 58.000 -0.134 0.000 0.944 175 F CB 1.526 40.489 39.000 -0.062 0.000 1.175 175 F HN 0.237 nan 8.300 nan 0.000 0.468 176 A N 3.073 125.760 122.820 -0.222 0.000 2.260 176 A HA 0.812 5.135 4.320 0.006 0.000 0.308 176 A C -1.360 175.844 177.584 -0.632 0.000 1.254 176 A CA -0.135 51.782 52.037 -0.200 0.000 0.874 176 A CB -0.092 18.948 19.000 0.067 0.000 1.153 176 A HN 0.570 nan 8.150 nan 0.000 0.527 177 F N 0.271 120.227 119.950 0.010 0.000 2.745 177 F HA 0.582 5.111 4.527 0.004 0.000 0.316 177 F C 0.418 176.236 175.800 0.029 0.000 1.155 177 F CA -0.273 57.698 58.000 -0.047 0.000 0.937 177 F CB 2.035 40.901 39.000 -0.223 0.000 1.361 177 F HN 0.539 nan 8.300 nan 0.000 0.472 178 D N -0.791 119.799 120.400 0.316 0.000 4.428 178 D HA -0.028 4.615 4.640 0.006 0.000 0.106 178 D C -0.087 176.307 176.300 0.156 0.000 0.401 178 D CA 0.625 54.741 54.000 0.194 0.000 0.578 178 D CB -0.781 40.090 40.800 0.119 0.000 1.643 178 D HN 0.784 nan 8.370 nan 0.000 0.029 179 G N 2.169 111.100 108.800 0.218 0.000 4.649 179 G HA2 0.551 4.514 3.960 0.006 0.000 0.312 179 G HA3 0.551 4.514 3.960 0.006 0.000 0.312 179 G C -2.120 172.862 174.900 0.137 0.000 1.403 179 G CA -0.858 44.337 45.100 0.158 0.000 1.248 179 G HN -0.006 nan 8.290 nan 0.000 0.581 180 P HA -0.156 nan 4.420 nan 0.000 0.253 180 P C -0.485 176.764 177.300 -0.084 0.000 1.073 180 P CA 1.073 64.176 63.100 0.005 0.000 0.754 180 P CB -0.195 31.489 31.700 -0.027 0.000 0.642 181 F N 0.570 120.248 119.950 -0.454 0.000 2.706 181 F HA 0.813 5.343 4.527 0.005 0.000 0.328 181 F C -1.037 174.496 175.800 -0.446 0.000 1.123 181 F CA -1.587 56.051 58.000 -0.604 0.000 0.978 181 F CB 1.514 39.737 39.000 -1.294 0.000 1.404 181 F HN 0.112 nan 8.300 nan 0.000 0.497 182 D N 0.454 120.558 120.400 -0.494 0.000 2.649 182 D HA 0.185 4.828 4.640 0.006 0.000 0.249 182 D C 0.503 176.659 176.300 -0.241 0.000 1.112 182 D CA -0.277 53.444 54.000 -0.465 0.000 0.850 182 D CB 1.841 42.456 40.800 -0.308 0.000 1.399 182 D HN 0.817 nan 8.370 nan 0.000 0.503 183 E N 2.669 122.736 120.200 -0.222 0.000 2.393 183 E HA -0.226 4.127 4.350 0.006 0.000 0.201 183 E C 0.782 177.391 176.600 0.015 0.000 1.025 183 E CA 0.882 57.292 56.400 0.016 0.000 0.856 183 E CB 0.049 29.907 29.700 0.263 0.000 0.771 183 E HN 0.399 nan 8.360 nan 0.000 0.526 184 K N 0.602 120.832 120.400 -0.284 0.000 2.103 184 K HA -0.039 4.284 4.320 0.006 0.000 0.204 184 K C 0.894 177.429 176.600 -0.109 0.000 1.052 184 K CA 0.698 56.668 56.287 -0.528 0.000 0.945 184 K CB 0.130 32.134 32.500 -0.828 0.000 0.722 184 K HN 0.074 nan 8.250 nan 0.000 0.443 185 E N 1.497 121.649 120.200 -0.081 0.000 2.975 185 E HA -0.037 4.316 4.350 0.006 0.000 0.301 185 E C 0.924 177.574 176.600 0.082 0.000 1.554 185 E CA 0.382 56.790 56.400 0.015 0.000 1.716 185 E CB -0.431 29.269 29.700 -0.001 0.000 1.365 185 E HN 0.498 nan 8.360 nan 0.000 0.469 186 I N -4.869 115.743 120.570 0.070 0.000 4.557 186 I HA 0.266 4.439 4.170 0.006 0.000 0.333 186 I C 0.189 176.248 176.117 -0.096 0.000 1.332 186 I CA -0.333 60.874 61.300 -0.155 0.000 1.240 186 I CB 0.318 37.920 38.000 -0.663 0.000 1.312 186 I HN -0.219 nan 8.210 nan 0.000 0.457 187 F N 2.871 122.764 119.950 -0.095 0.000 2.385 187 F HA 0.707 5.237 4.527 0.005 0.000 0.336 187 F C 0.737 176.503 175.800 -0.056 0.000 1.100 187 F CA -0.779 57.141 58.000 -0.134 0.000 1.116 187 F CB 1.663 40.576 39.000 -0.145 0.000 1.166 187 F HN -0.029 nan 8.300 nan 0.000 0.511 188 A N 3.258 126.138 122.820 0.099 0.000 2.654 188 A HA 0.577 4.900 4.320 0.006 0.000 0.345 188 A C -1.053 176.579 177.584 0.080 0.000 1.368 188 A CA -0.280 51.806 52.037 0.080 0.000 0.895 188 A CB -0.185 18.852 19.000 0.063 0.000 1.143 188 A HN 0.768 nan 8.150 nan 0.000 0.490 189 D N 0.742 121.194 120.400 0.087 0.000 7.986 189 D HA -0.070 4.573 4.640 0.006 0.000 0.238 189 D C -0.176 176.162 176.300 0.063 0.000 2.199 189 D CA 0.498 54.535 54.000 0.062 0.000 2.184 189 D CB -0.678 40.160 40.800 0.064 0.000 1.573 189 D HN 0.730 nan 8.370 nan 0.000 0.498 190 A N 2.930 125.742 122.820 -0.013 0.000 2.423 190 A HA 0.317 4.641 4.320 0.006 0.000 0.246 190 A C 1.707 179.213 177.584 -0.130 0.000 1.278 190 A CA 1.143 53.117 52.037 -0.105 0.000 0.903 190 A CB -0.181 18.749 19.000 -0.117 0.000 0.997 190 A HN 0.750 nan 8.150 nan 0.000 0.510 191 T N -2.821 111.685 114.554 -0.080 0.000 3.054 191 T HA 0.047 4.400 4.350 0.006 0.000 0.259 191 T C 1.577 176.215 174.700 -0.103 0.000 1.092 191 T CA 0.355 62.413 62.100 -0.071 0.000 1.121 191 T CB -0.238 68.610 68.868 -0.033 0.000 0.912 191 T HN 0.108 nan 8.240 nan 0.000 0.489 192 L N 0.125 121.272 121.223 -0.128 0.000 2.191 192 L HA 0.165 4.509 4.340 0.006 0.000 0.212 192 L C 1.043 177.708 176.870 -0.342 0.000 1.103 192 L CA 0.877 55.646 54.840 -0.119 0.000 0.769 192 L CB -1.624 40.523 42.059 0.148 0.000 0.908 192 L HN 0.438 nan 8.230 nan 0.000 0.438 193 Y N 1.431 121.226 120.300 -0.842 0.000 2.713 193 Y HA 0.264 4.818 4.550 0.006 0.000 0.341 193 Y C 0.207 175.887 175.900 -0.367 0.000 1.167 193 Y CA -0.397 57.214 58.100 -0.816 0.000 1.503 193 Y CB 0.162 38.131 38.460 -0.818 0.000 1.199 193 Y HN 0.106 nan 8.280 nan 0.000 0.525 194 A N 9.265 131.713 122.820 -0.621 0.000 2.815 194 A HA 0.370 4.693 4.320 0.006 0.000 0.318 194 A C -2.402 174.852 177.584 -0.550 0.000 1.186 194 A CA -1.210 50.559 52.037 -0.448 0.000 0.754 194 A CB 0.603 19.460 19.000 -0.238 0.000 1.151 194 A HN 0.612 nan 8.150 nan 0.000 0.452 195 P HA 0.099 nan 4.420 nan 0.000 0.255 195 P C 0.849 177.989 177.300 -0.266 0.000 1.357 195 P CA 0.933 63.726 63.100 -0.512 0.000 0.839 195 P CB 0.331 31.705 31.700 -0.543 0.000 1.356 196 G N -0.626 108.042 108.800 -0.221 0.000 3.274 196 G HA2 0.044 4.007 3.960 0.006 0.000 0.250 196 G HA3 0.044 4.007 3.960 0.006 0.000 0.250 196 G C 0.170 175.000 174.900 -0.117 0.000 1.024 196 G CA 0.057 45.072 45.100 -0.142 0.000 0.840 196 G HN 0.160 nan 8.290 nan 0.000 0.522 197 S N 1.794 117.409 115.700 -0.141 0.000 2.563 197 S HA 0.299 4.773 4.470 0.006 0.000 0.294 197 S C 0.797 175.348 174.600 -0.082 0.000 1.279 197 S CA 0.161 58.300 58.200 -0.102 0.000 1.069 197 S CB 0.717 63.845 63.200 -0.120 0.000 0.828 197 S HN 0.525 nan 8.310 nan 0.000 0.497 198 T N 1.279 115.816 114.554 -0.029 0.000 2.907 198 T HA 0.467 4.821 4.350 0.006 0.000 0.298 198 T C -2.151 172.580 174.700 0.052 0.000 1.017 198 T CA -1.462 60.642 62.100 0.007 0.000 1.118 198 T CB 0.353 69.237 68.868 0.027 0.000 0.948 198 T HN 0.455 nan 8.240 nan 0.000 0.531 199 P HA 0.357 nan 4.420 nan 0.000 0.285 199 P C -1.085 176.378 177.300 0.272 0.000 1.269 199 P CA -0.557 62.701 63.100 0.264 0.000 0.844 199 P CB 1.026 32.980 31.700 0.422 0.000 1.094 200 D N 1.822 122.423 120.400 0.335 0.000 2.352 200 D HA 0.189 4.833 4.640 0.006 0.000 0.245 200 D C -0.627 175.837 176.300 0.272 0.000 1.224 200 D CA -0.049 54.115 54.000 0.274 0.000 0.879 200 D CB -0.266 40.731 40.800 0.327 0.000 1.057 200 D HN 0.229 nan 8.370 nan 0.000 0.491 201 L N 6.058 127.400 121.223 0.197 0.000 2.313 201 L HA 0.352 4.695 4.340 0.006 0.000 0.273 201 L C -1.905 175.028 176.870 0.105 0.000 1.028 201 L CA -1.835 53.097 54.840 0.154 0.000 0.871 201 L CB 1.276 43.412 42.059 0.130 0.000 1.242 201 L HN 0.211 nan 8.230 nan 0.000 0.434 202 P HA -0.021 nan 4.420 nan 0.000 0.267 202 P C -0.310 176.977 177.300 -0.021 0.000 1.200 202 P CA -0.167 62.945 63.100 0.019 0.000 0.772 202 P CB 0.607 32.258 31.700 -0.082 0.000 0.855 203 E N 2.667 122.851 120.200 -0.028 0.000 2.354 203 E HA 0.144 4.498 4.350 0.006 0.000 0.269 203 E C -0.462 176.093 176.600 -0.076 0.000 1.036 203 E CA -0.427 55.954 56.400 -0.032 0.000 0.876 203 E CB 0.483 30.169 29.700 -0.023 0.000 1.009 203 E HN 0.286 nan 8.360 nan 0.000 0.416 204 R N 3.193 123.655 120.500 -0.063 0.000 2.686 204 R HA 0.404 4.747 4.340 0.006 0.000 0.286 204 R C -0.472 175.790 176.300 -0.064 0.000 0.969 204 R CA -0.954 55.086 56.100 -0.101 0.000 0.898 204 R CB 1.740 31.998 30.300 -0.070 0.000 1.183 204 R HN 0.521 nan 8.270 nan 0.000 0.456 205 R N 1.923 122.343 120.500 -0.134 0.000 2.594 205 R HA 0.173 4.517 4.340 0.006 0.000 0.272 205 R C -2.207 174.188 176.300 0.159 0.000 1.074 205 R CA -1.611 54.473 56.100 -0.027 0.000 1.105 205 R CB 0.049 30.274 30.300 -0.125 0.000 1.008 205 R HN 0.257 nan 8.270 nan 0.000 0.472 206 P HA -0.107 nan 4.420 nan 0.000 0.267 206 P C -0.947 176.587 177.300 0.390 0.000 1.200 206 P CA 0.221 63.459 63.100 0.229 0.000 0.772 206 P CB 0.335 32.122 31.700 0.144 0.000 0.855 207 F N 3.589 123.668 119.950 0.215 0.000 2.335 207 F HA 0.259 4.790 4.527 0.006 0.000 0.365 207 F C 0.613 176.491 175.800 0.129 0.000 1.122 207 F CA -0.296 57.827 58.000 0.205 0.000 1.151 207 F CB -0.267 38.829 39.000 0.160 0.000 1.282 207 F HN 0.194 nan 8.300 nan 0.000 0.513 208 T N 1.604 115.994 114.554 -0.274 0.000 2.824 208 T HA 0.542 4.895 4.350 0.006 0.000 0.277 208 T C 1.220 175.681 174.700 -0.399 0.000 0.975 208 T CA -0.201 61.761 62.100 -0.230 0.000 0.966 208 T CB 1.491 70.292 68.868 -0.113 0.000 1.054 208 T HN 0.561 nan 8.240 nan 0.000 0.533 209 A N -0.015 122.683 122.820 -0.203 0.000 2.016 209 A HA 0.004 4.327 4.320 0.006 0.000 0.217 209 A C 2.283 179.762 177.584 -0.175 0.000 1.162 209 A CA 1.185 53.120 52.037 -0.170 0.000 0.662 209 A CB -0.888 18.069 19.000 -0.072 0.000 0.812 209 A HN 0.992 nan 8.150 nan 0.000 0.450 210 E N -0.127 119.981 120.200 -0.153 0.000 2.106 210 E HA -0.287 4.066 4.350 0.006 0.000 0.192 210 E C 1.748 178.263 176.600 -0.143 0.000 0.984 210 E CA 1.526 57.853 56.400 -0.121 0.000 0.806 210 E CB -0.752 28.891 29.700 -0.096 0.000 0.750 210 E HN 0.861 nan 8.360 nan 0.000 0.458 211 H N 0.468 119.307 119.070 -0.385 0.000 2.389 211 H HA -0.011 4.549 4.556 0.006 0.000 0.299 211 H C 2.540 177.555 175.328 -0.522 0.000 1.081 211 H CA 1.134 56.885 56.048 -0.495 0.000 1.345 211 H CB 0.206 29.557 29.762 -0.685 0.000 1.393 211 H HN 0.074 nan 8.280 nan 0.000 0.520 212 R N 0.617 120.796 120.500 -0.534 0.000 2.081 212 R HA -0.113 4.231 4.340 0.006 0.000 0.235 212 R C 2.479 178.664 176.300 -0.193 0.000 1.131 212 R CA 1.386 57.292 56.100 -0.324 0.000 0.960 212 R CB -0.001 30.227 30.300 -0.120 0.000 0.856 212 R HN 0.313 nan 8.270 nan 0.000 0.436 213 R N -0.272 120.146 120.500 -0.137 0.000 2.096 213 R HA -0.081 4.262 4.340 0.006 0.000 0.235 213 R C 2.404 178.652 176.300 -0.086 0.000 1.127 213 R CA 1.448 57.497 56.100 -0.085 0.000 0.968 213 R CB -0.120 30.141 30.300 -0.066 0.000 0.861 213 R HN 0.245 nan 8.270 nan 0.000 0.440 214 R N 0.131 120.574 120.500 -0.094 0.000 2.092 214 R HA -0.049 4.294 4.340 0.006 0.000 0.231 214 R C 2.202 178.445 176.300 -0.095 0.000 1.119 214 R CA 1.069 57.123 56.100 -0.076 0.000 0.970 214 R CB -0.214 30.049 30.300 -0.063 0.000 0.864 214 R HN 0.222 nan 8.270 nan 0.000 0.440 215 I N 0.878 121.349 120.570 -0.165 0.000 2.394 215 I HA -0.233 3.940 4.170 0.006 0.000 0.251 215 I C 1.973 177.989 176.117 -0.169 0.000 1.136 215 I CA 1.003 62.154 61.300 -0.249 0.000 1.425 215 I CB 0.001 37.653 38.000 -0.579 0.000 1.079 215 I HN 0.137 nan 8.210 nan 0.000 0.425 216 L N 0.057 121.205 121.223 -0.125 0.000 2.376 216 L HA -0.131 4.213 4.340 0.006 0.000 0.219 216 L C 2.613 179.466 176.870 -0.029 0.000 1.133 216 L CA 1.050 55.861 54.840 -0.050 0.000 0.816 216 L CB -0.575 41.471 42.059 -0.022 0.000 0.933 216 L HN 0.364 nan 8.230 nan 0.000 0.449 217 S N 0.222 115.896 115.700 -0.043 0.000 2.469 217 S HA -0.135 4.338 4.470 0.006 0.000 0.238 217 S C 1.727 176.314 174.600 -0.021 0.000 0.998 217 S CA 0.683 58.865 58.200 -0.030 0.000 0.957 217 S CB -0.441 62.737 63.200 -0.037 0.000 0.764 217 S HN 0.462 nan 8.310 nan 0.000 0.514 218 L N 1.242 122.450 121.223 -0.025 0.000 2.633 218 L HA 0.152 4.496 4.340 0.006 0.000 0.235 218 L C 2.542 179.414 176.870 0.005 0.000 1.163 218 L CA 0.525 55.357 54.840 -0.012 0.000 0.859 218 L CB -0.668 41.380 42.059 -0.018 0.000 0.973 218 L HN 0.525 nan 8.230 nan 0.000 0.451 219 G N -1.121 107.684 108.800 0.009 0.000 2.484 219 G HA2 -0.163 3.801 3.960 0.006 0.000 0.218 219 G HA3 -0.163 3.801 3.960 0.006 0.000 0.218 219 G C 1.525 176.434 174.900 0.015 0.000 1.130 219 G CA 0.055 45.169 45.100 0.024 0.000 0.784 219 G HN 0.252 nan 8.290 nan 0.000 0.543 220 Q N -0.193 119.610 119.800 0.005 0.000 2.245 220 Q HA 0.044 4.387 4.340 0.006 0.000 0.201 220 Q C 2.497 178.496 176.000 -0.002 0.000 0.955 220 Q CA 1.066 56.869 55.803 -0.000 0.000 0.870 220 Q CB -0.043 28.692 28.738 -0.005 0.000 0.945 220 Q HN 0.516 nan 8.270 nan 0.000 0.461 221 V N -1.331 118.583 119.914 0.000 0.000 3.604 221 V HA 0.296 4.419 4.120 0.006 0.000 0.277 221 V C 0.747 176.843 176.094 0.003 0.000 1.399 221 V CA -0.314 61.986 62.300 -0.001 0.000 1.034 221 V CB 0.288 32.110 31.823 -0.001 0.000 0.824 221 V HN 0.160 nan 8.190 nan 0.000 0.439 222 I N 2.125 122.702 120.570 0.012 0.000 2.752 222 I HA 0.270 4.444 4.170 0.006 0.000 0.287 222 I C 0.010 176.131 176.117 0.006 0.000 1.188 222 I CA 0.652 61.969 61.300 0.028 0.000 1.427 222 I CB 0.343 38.380 38.000 0.061 0.000 1.365 222 I HN 0.373 nan 8.210 nan 0.000 0.585 223 E N 5.904 126.099 120.200 -0.008 0.000 2.429 223 E HA 0.298 4.651 4.350 0.006 0.000 0.276 223 E C 0.060 176.562 176.600 -0.164 0.000 0.953 223 E CA -0.751 55.593 56.400 -0.094 0.000 0.787 223 E CB 1.662 31.316 29.700 -0.078 0.000 1.307 223 E HN 0.570 nan 8.360 nan 0.000 0.458 224 R N 0.762 121.009 120.500 -0.422 0.000 2.152 224 R HA -0.108 4.235 4.340 0.006 0.000 0.232 224 R C 1.436 177.594 176.300 -0.238 0.000 1.117 224 R CA 1.229 56.851 56.100 -0.795 0.000 0.981 224 R CB 0.121 29.508 30.300 -1.523 0.000 0.870 224 R HN 0.435 nan 8.270 nan 0.000 0.451 225 E N 0.705 120.833 120.200 -0.121 0.000 2.511 225 E HA -0.100 4.254 4.350 0.006 0.000 0.196 225 E C 0.216 176.855 176.600 0.065 0.000 1.066 225 E CA 0.709 57.116 56.400 0.011 0.000 0.871 225 E CB -0.091 29.604 29.700 -0.008 0.000 0.863 225 E HN 0.460 nan 8.360 nan 0.000 0.520 226 N N -0.478 118.266 118.700 0.073 0.000 2.194 226 N HA 0.007 4.750 4.740 0.006 0.000 0.231 226 N C 0.834 176.418 175.510 0.124 0.000 1.247 226 N CA -0.564 52.536 53.050 0.085 0.000 0.884 226 N CB -0.818 37.697 38.487 0.047 0.000 1.146 226 N HN -0.014 nan 8.380 nan 0.000 0.516 227 F N 2.036 122.017 119.950 0.051 0.000 2.065 227 F HA -0.063 4.467 4.527 0.005 0.000 0.298 227 F C 2.500 178.333 175.800 0.056 0.000 1.112 227 F CA 1.828 59.896 58.000 0.114 0.000 1.212 227 F CB -0.028 39.173 39.000 0.335 0.000 0.975 227 F HN 0.086 nan 8.300 nan 0.000 0.476 228 R N 0.282 120.890 120.500 0.181 0.000 2.096 228 R HA -0.205 4.138 4.340 0.006 0.000 0.240 228 R C 1.911 177.966 176.300 -0.408 0.000 1.139 228 R CA 2.263 58.276 56.100 -0.145 0.000 0.952 228 R CB -0.646 29.624 30.300 -0.051 0.000 0.854 228 R HN 0.288 nan 8.270 nan 0.000 0.436 229 D N 0.439 120.763 120.400 -0.127 0.000 2.123 229 D HA -0.183 4.460 4.640 0.006 0.000 0.196 229 D C 1.844 178.125 176.300 -0.031 0.000 0.992 229 D CA 1.070 55.061 54.000 -0.014 0.000 0.833 229 D CB -0.154 40.685 40.800 0.065 0.000 0.954 229 D HN 0.247 nan 8.370 nan 0.000 0.455 230 I N 0.690 121.209 120.570 -0.085 0.000 2.252 230 I HA -0.147 4.026 4.170 0.006 0.000 0.245 230 I C 2.505 178.565 176.117 -0.096 0.000 1.102 230 I CA 0.519 61.774 61.300 -0.076 0.000 1.385 230 I CB -0.930 37.007 38.000 -0.106 0.000 1.064 230 I HN 0.124 nan 8.210 nan 0.000 0.414 231 L N 0.137 121.221 121.223 -0.232 0.000 2.021 231 L HA -0.299 4.044 4.340 0.006 0.000 0.215 231 L C 2.651 179.549 176.870 0.047 0.000 1.074 231 L CA 2.058 56.791 54.840 -0.178 0.000 0.760 231 L CB -0.383 41.517 42.059 -0.265 0.000 0.889 231 L HN 0.072 nan 8.230 nan 0.000 0.433 232 F N -0.458 119.542 119.950 0.083 0.000 2.186 232 F HA -0.193 4.337 4.527 0.005 0.000 0.299 232 F C 2.352 178.218 175.800 0.111 0.000 1.090 232 F CA 0.972 59.034 58.000 0.103 0.000 1.307 232 F CB -1.011 38.058 39.000 0.114 0.000 1.019 232 F HN 0.082 nan 8.300 nan 0.000 0.489 233 L N -0.486 120.895 121.223 0.263 0.000 2.056 233 L HA -0.149 4.195 4.340 0.006 0.000 0.207 233 L C 2.145 179.134 176.870 0.198 0.000 1.078 233 L CA 1.246 56.209 54.840 0.203 0.000 0.749 233 L CB -0.383 41.755 42.059 0.132 0.000 0.901 233 L HN 0.043 nan 8.230 nan 0.000 0.433 234 L N -1.044 120.283 121.223 0.174 0.000 2.093 234 L HA -0.168 4.175 4.340 0.006 0.000 0.208 234 L C 2.521 179.580 176.870 0.316 0.000 1.085 234 L CA 1.057 56.043 54.840 0.244 0.000 0.755 234 L CB -0.535 41.672 42.059 0.247 0.000 0.904 234 L HN 0.186 nan 8.230 nan 0.000 0.435 235 S N -0.328 115.510 115.700 0.231 0.000 2.465 235 S HA -0.160 4.313 4.470 0.006 0.000 0.241 235 S C 1.831 176.648 174.600 0.361 0.000 1.000 235 S CA 1.176 59.528 58.200 0.254 0.000 0.964 235 S CB -0.110 63.233 63.200 0.238 0.000 0.763 235 S HN 0.396 nan 8.310 nan 0.000 0.512 236 K N 0.373 120.977 120.400 0.341 0.000 2.314 236 K HA 0.133 4.456 4.320 0.006 0.000 0.198 236 K C 1.823 178.648 176.600 0.376 0.000 1.045 236 K CA 0.297 56.828 56.287 0.408 0.000 0.988 236 K CB -0.034 32.730 32.500 0.441 0.000 0.783 236 K HN 0.132 nan 8.250 nan 0.000 0.484 237 V N 2.649 122.764 119.914 0.334 0.000 2.324 237 V HA -0.307 3.816 4.120 0.006 0.000 0.250 237 V C 2.478 178.752 176.094 0.301 0.000 1.060 237 V CA 2.164 64.662 62.300 0.330 0.000 1.042 237 V CB -0.893 31.075 31.823 0.242 0.000 0.650 237 V HN 0.528 nan 8.190 nan 0.000 0.450 238 H N -1.866 117.306 119.070 0.170 0.000 2.521 238 H HA -0.157 4.402 4.556 0.006 0.000 0.286 238 H C 2.004 177.269 175.328 -0.106 0.000 1.034 238 H CA 1.530 57.561 56.048 -0.029 0.000 1.278 238 H CB -0.530 29.105 29.762 -0.211 0.000 1.386 238 H HN 0.505 nan 8.280 nan 0.000 0.567 239 Y N 1.422 121.498 120.300 -0.374 0.000 2.457 239 Y HA 0.005 4.559 4.550 0.005 0.000 0.292 239 Y C 2.705 178.471 175.900 -0.224 0.000 1.125 239 Y CA 1.230 59.164 58.100 -0.277 0.000 1.254 239 Y CB 0.313 38.703 38.460 -0.117 0.000 1.012 239 Y HN 0.226 nan 8.280 nan 0.000 0.555 240 K N -1.532 118.865 120.400 -0.006 0.000 2.399 240 K HA 0.103 4.427 4.320 0.006 0.000 0.196 240 K C -0.834 175.512 176.600 -0.423 0.000 1.103 240 K CA 0.167 56.322 56.287 -0.220 0.000 0.986 240 K CB 0.445 32.809 32.500 -0.226 0.000 0.952 240 K HN 0.070 nan 8.250 nan 0.000 0.541 241 Y N 0.471 120.814 120.300 0.072 0.000 2.549 241 Y HA 0.217 4.770 4.550 0.005 0.000 0.339 241 Y C -0.629 175.312 175.900 0.069 0.000 1.053 241 Y CA -1.322 56.862 58.100 0.141 0.000 1.105 241 Y CB 1.552 40.182 38.460 0.282 0.000 1.258 241 Y HN -0.090 nan 8.280 nan 0.000 0.478 242 D N 1.947 122.495 120.400 0.248 0.000 2.558 242 D HA 0.321 4.964 4.640 0.006 0.000 0.221 242 D C -1.443 174.934 176.300 0.128 0.000 1.143 242 D CA 0.324 54.411 54.000 0.145 0.000 1.010 242 D CB -0.008 40.876 40.800 0.139 0.000 1.068 242 D HN 0.318 nan 8.370 nan 0.000 0.511 243 V N 3.457 123.379 119.914 0.013 0.000 3.012 243 V HA 0.247 4.371 4.120 0.006 0.000 0.307 243 V C -0.979 175.052 176.094 -0.105 0.000 1.166 243 V CA -0.923 61.329 62.300 -0.081 0.000 0.974 243 V CB 2.000 33.550 31.823 -0.454 0.000 1.040 243 V HN 0.501 nan 8.190 nan 0.000 0.428 244 H N 7.455 126.414 119.070 -0.186 0.000 2.871 244 H HA 0.284 4.844 4.556 0.005 0.000 0.355 244 H C -1.796 173.292 175.328 -0.401 0.000 1.092 244 H CA -0.558 55.343 56.048 -0.245 0.000 1.420 244 H CB 2.140 31.781 29.762 -0.201 0.000 1.400 244 H HN 0.523 nan 8.280 nan 0.000 0.604 245 P HA -0.066 nan 4.420 nan 0.000 0.225 245 P C 1.287 178.386 177.300 -0.334 0.000 1.156 245 P CA 0.621 63.295 63.100 -0.711 0.000 0.787 245 P CB 0.346 31.222 31.700 -1.373 0.000 0.802 246 S N 0.186 115.923 115.700 0.062 0.000 2.469 246 S HA -0.091 4.382 4.470 0.006 0.000 0.238 246 S C 1.654 176.093 174.600 -0.268 0.000 0.998 246 S CA 0.796 58.964 58.200 -0.053 0.000 0.957 246 S CB -0.639 62.463 63.200 -0.163 0.000 0.764 246 S HN 0.337 nan 8.310 nan 0.000 0.514 247 E N 0.549 120.428 120.200 -0.535 0.000 2.338 247 E HA -0.081 4.273 4.350 0.006 0.000 0.197 247 E C 1.803 177.511 176.600 -1.486 0.000 1.007 247 E CA 0.768 56.603 56.400 -0.943 0.000 0.849 247 E CB -0.316 28.763 29.700 -1.036 0.000 0.774 247 E HN 0.426 nan 8.360 nan 0.000 0.506 248 T N 0.895 114.720 114.554 -1.216 0.000 2.624 248 T HA -0.216 4.138 4.350 0.006 0.000 0.268 248 T C 1.491 175.816 174.700 -0.625 0.000 1.041 248 T CA 1.579 63.150 62.100 -0.882 0.000 1.159 248 T CB -0.402 67.980 68.868 -0.811 0.000 0.863 248 T HN 0.281 nan 8.240 nan 0.000 0.434 249 Y N 1.482 121.633 120.300 -0.249 0.000 2.352 249 Y HA -0.030 4.524 4.550 0.006 0.000 0.292 249 Y C 2.427 178.281 175.900 -0.077 0.000 1.136 249 Y CA 0.438 58.469 58.100 -0.115 0.000 1.227 249 Y CB -0.461 37.934 38.460 -0.109 0.000 0.991 249 Y HN 0.213 nan 8.280 nan 0.000 0.545 250 D N -1.257 119.094 120.400 -0.081 0.000 2.123 250 D HA -0.156 4.487 4.640 0.006 0.000 0.200 250 D C 1.879 178.242 176.300 0.106 0.000 0.976 250 D CA 0.972 54.959 54.000 -0.022 0.000 0.831 250 D CB -0.450 40.284 40.800 -0.111 0.000 0.974 250 D HN 0.293 nan 8.370 nan 0.000 0.469 251 W N 0.941 122.247 121.300 0.009 0.000 2.355 251 W HA -0.043 4.621 4.660 0.006 0.000 0.309 251 W C 2.217 178.741 176.519 0.008 0.000 1.206 251 W CA -0.040 57.306 57.345 0.002 0.000 1.284 251 W CB -1.429 28.013 29.460 -0.031 0.000 1.145 251 W HN 0.041 nan 8.180 nan 0.000 0.502 252 L N 0.457 121.820 121.223 0.232 0.000 2.079 252 L HA -0.156 4.188 4.340 0.006 0.000 0.210 252 L C 2.126 179.106 176.870 0.184 0.000 1.081 252 L CA 1.792 56.714 54.840 0.137 0.000 0.752 252 L CB -0.960 41.133 42.059 0.056 0.000 0.896 252 L HN -0.124 nan 8.230 nan 0.000 0.433 253 I N -0.872 119.814 120.570 0.193 0.000 2.315 253 I HA -0.238 3.935 4.170 0.006 0.000 0.248 253 I C 2.348 178.564 176.117 0.165 0.000 1.117 253 I CA 1.166 62.580 61.300 0.192 0.000 1.404 253 I CB -0.238 37.858 38.000 0.160 0.000 1.071 253 I HN 0.331 nan 8.210 nan 0.000 0.419 254 E N 0.669 120.965 120.200 0.159 0.000 2.106 254 E HA -0.173 4.180 4.350 0.006 0.000 0.192 254 E C 2.312 178.984 176.600 0.120 0.000 0.984 254 E CA 1.086 57.567 56.400 0.135 0.000 0.806 254 E CB 0.005 29.793 29.700 0.148 0.000 0.750 254 E HN 0.482 nan 8.360 nan 0.000 0.458 255 I N 0.860 121.507 120.570 0.129 0.000 2.286 255 I HA -0.263 3.910 4.170 0.006 0.000 0.248 255 I C 2.389 178.573 176.117 0.111 0.000 1.115 255 I CA 0.785 62.144 61.300 0.099 0.000 1.392 255 I CB -0.042 38.010 38.000 0.087 0.000 1.065 255 I HN -0.004 nan 8.210 nan 0.000 0.418 256 S N 0.436 116.230 115.700 0.157 0.000 2.356 256 S HA -0.188 4.285 4.470 0.006 0.000 0.223 256 S C 1.939 176.615 174.600 0.126 0.000 1.032 256 S CA 1.317 59.629 58.200 0.185 0.000 1.005 256 S CB -0.126 63.237 63.200 0.272 0.000 0.867 256 S HN 0.353 nan 8.310 nan 0.000 0.449 257 K N 0.831 121.298 120.400 0.112 0.000 2.097 257 K HA -0.028 4.295 4.320 0.006 0.000 0.206 257 K C 2.394 179.032 176.600 0.063 0.000 1.049 257 K CA 0.901 57.238 56.287 0.083 0.000 0.933 257 K CB -0.102 32.444 32.500 0.078 0.000 0.717 257 K HN 0.200 nan 8.250 nan 0.000 0.442 258 Q N 0.033 119.870 119.800 0.063 0.000 2.170 258 Q HA -0.098 4.245 4.340 0.006 0.000 0.203 258 Q C 2.009 178.031 176.000 0.037 0.000 0.976 258 Q CA 1.444 57.273 55.803 0.045 0.000 0.858 258 Q CB -0.119 28.644 28.738 0.041 0.000 0.907 258 Q HN 0.336 nan 8.270 nan 0.000 0.433 259 A N -0.477 122.371 122.820 0.046 0.000 2.167 259 A HA 0.182 4.506 4.320 0.006 0.000 0.214 259 A C 1.688 179.285 177.584 0.022 0.000 1.151 259 A CA 1.246 53.303 52.037 0.033 0.000 0.735 259 A CB -0.341 18.686 19.000 0.045 0.000 0.802 259 A HN 0.454 nan 8.150 nan 0.000 0.467 260 G N -0.449 108.369 108.800 0.030 0.000 2.189 260 G HA2 -0.302 3.661 3.960 0.006 0.000 0.267 260 G HA3 -0.302 3.661 3.960 0.006 0.000 0.267 260 G C 0.123 175.034 174.900 0.018 0.000 0.975 260 G CA 0.531 45.644 45.100 0.022 0.000 0.644 260 G HN 0.659 nan 8.290 nan 0.000 0.537 261 D N 0.739 121.151 120.400 0.020 0.000 2.393 261 D HA 0.309 4.952 4.640 0.006 0.000 0.232 261 D C 1.401 177.726 176.300 0.042 0.000 1.192 261 D CA -0.332 53.672 54.000 0.008 0.000 0.882 261 D CB 0.497 41.277 40.800 -0.033 0.000 1.038 261 D HN 0.228 nan 8.370 nan 0.000 0.499 262 E N 3.788 124.011 120.200 0.038 0.000 2.085 262 E HA -0.211 4.142 4.350 0.006 0.000 0.194 262 E C 1.002 177.645 176.600 0.073 0.000 0.994 262 E CA 1.104 57.536 56.400 0.053 0.000 0.801 262 E CB 0.315 30.038 29.700 0.038 0.000 0.743 262 E HN 0.524 nan 8.360 nan 0.000 0.453 263 K N -0.333 120.114 120.400 0.079 0.000 2.211 263 K HA -0.065 4.258 4.320 0.006 0.000 0.203 263 K C 2.344 179.057 176.600 0.189 0.000 1.050 263 K CA 0.982 57.344 56.287 0.125 0.000 0.945 263 K CB -0.092 32.507 32.500 0.166 0.000 0.732 263 K HN 0.219 nan 8.250 nan 0.000 0.451 264 M N 0.419 120.124 119.600 0.175 0.000 2.099 264 M HA -0.154 4.329 4.480 0.006 0.000 0.262 264 M C 2.230 178.665 176.300 0.224 0.000 1.067 264 M CA 1.312 56.736 55.300 0.206 0.000 1.124 264 M CB -0.168 32.517 32.600 0.142 0.000 1.353 264 M HN -0.075 nan 8.290 nan 0.000 0.410 265 V N -0.189 119.836 119.914 0.185 0.000 2.252 265 V HA -0.268 3.856 4.120 0.006 0.000 0.249 265 V C 2.313 178.503 176.094 0.160 0.000 1.056 265 V CA 1.791 64.197 62.300 0.176 0.000 1.022 265 V CB -0.757 31.140 31.823 0.123 0.000 0.641 265 V HN 0.281 nan 8.190 nan 0.000 0.445 266 V N -0.249 119.738 119.914 0.121 0.000 2.332 266 V HA -0.319 3.804 4.120 0.006 0.000 0.248 266 V C 2.441 178.608 176.094 0.121 0.000 1.055 266 V CA 2.507 64.867 62.300 0.101 0.000 1.038 266 V CB -0.639 31.223 31.823 0.066 0.000 0.651 266 V HN 0.567 nan 8.190 nan 0.000 0.450 267 K N -0.113 120.348 120.400 0.102 0.000 2.103 267 K HA -0.082 4.242 4.320 0.006 0.000 0.204 267 K C 2.128 178.917 176.600 0.315 0.000 1.052 267 K CA 1.250 57.597 56.287 0.101 0.000 0.945 267 K CB -0.232 32.107 32.500 -0.269 0.000 0.722 267 K HN 0.439 nan 8.250 nan 0.000 0.443 268 A N 1.088 124.153 122.820 0.409 0.000 2.015 268 A HA -0.135 4.189 4.320 0.006 0.000 0.219 268 A C 1.664 179.428 177.584 0.300 0.000 1.163 268 A CA 1.337 53.673 52.037 0.499 0.000 0.646 268 A CB -0.261 19.035 19.000 0.494 0.000 0.806 268 A HN 0.423 nan 8.150 nan 0.000 0.448 269 E N -0.540 119.790 120.200 0.216 0.000 2.112 269 E HA -0.154 4.199 4.350 0.006 0.000 0.190 269 E C 2.169 178.834 176.600 0.108 0.000 0.979 269 E CA 1.004 57.487 56.400 0.138 0.000 0.814 269 E CB -0.131 29.634 29.700 0.108 0.000 0.762 269 E HN 0.723 nan 8.360 nan 0.000 0.460 270 Q N 0.394 120.278 119.800 0.140 0.000 2.167 270 Q HA -0.071 4.272 4.340 0.006 0.000 0.202 270 Q C 2.122 178.158 176.000 0.060 0.000 0.970 270 Q CA 0.867 56.729 55.803 0.098 0.000 0.855 270 Q CB 0.074 28.907 28.738 0.157 0.000 0.911 270 Q HN 0.314 nan 8.270 nan 0.000 0.438 271 I N 0.325 120.982 120.570 0.144 0.000 2.315 271 I HA -0.233 3.940 4.170 0.006 0.000 0.248 271 I C 2.603 178.652 176.117 -0.114 0.000 1.117 271 I CA 0.784 62.151 61.300 0.113 0.000 1.404 271 I CB -0.206 38.011 38.000 0.362 0.000 1.071 271 I HN 0.168 nan 8.210 nan 0.000 0.419 272 R N 0.983 121.406 120.500 -0.129 0.000 2.090 272 R HA -0.158 4.185 4.340 0.006 0.000 0.228 272 R C 1.455 177.581 176.300 -0.288 0.000 1.110 272 R CA 1.596 57.470 56.100 -0.376 0.000 0.973 272 R CB -0.193 30.060 30.300 -0.079 0.000 0.869 272 R HN 0.272 nan 8.270 nan 0.000 0.440 273 D N -0.211 120.117 120.400 -0.120 0.000 2.224 273 D HA -0.121 4.522 4.640 0.006 0.000 0.205 273 D C 1.445 177.689 176.300 -0.093 0.000 0.965 273 D CA 0.712 54.659 54.000 -0.089 0.000 0.852 273 D CB -0.225 40.560 40.800 -0.025 0.000 0.947 273 D HN 0.199 nan 8.370 nan 0.000 0.494 274 F N 1.247 121.054 119.950 -0.238 0.000 2.234 274 F HA 0.077 4.608 4.527 0.005 0.000 0.296 274 F C 2.032 177.655 175.800 -0.295 0.000 1.089 274 F CA 1.167 59.018 58.000 -0.248 0.000 1.343 274 F CB -0.079 38.749 39.000 -0.287 0.000 1.040 274 F HN -0.080 nan 8.300 nan 0.000 0.498 275 A N -0.116 122.375 122.820 -0.549 0.000 1.878 275 A HA 0.012 4.336 4.320 0.006 0.000 0.213 275 A C 1.982 179.255 177.584 -0.518 0.000 1.192 275 A CA 1.599 53.232 52.037 -0.673 0.000 0.619 275 A CB -1.240 17.248 19.000 -0.852 0.000 0.837 275 A HN 0.497 nan 8.150 nan 0.000 0.446 276 V N -2.782 116.860 119.914 -0.454 0.000 3.621 276 V HA 0.376 4.500 4.120 0.006 0.000 0.285 276 V C 0.840 176.802 176.094 -0.220 0.000 1.346 276 V CA 1.454 63.577 62.300 -0.295 0.000 1.104 276 V CB 0.407 32.087 31.823 -0.237 0.000 0.913 276 V HN 0.331 nan 8.190 nan 0.000 0.432 277 E N 0.197 120.263 120.200 -0.224 0.000 2.641 277 E HA 0.580 4.934 4.350 0.006 0.000 0.224 277 E C 1.264 177.783 176.600 -0.135 0.000 0.951 277 E CA 0.632 56.947 56.400 -0.143 0.000 1.102 277 E CB 0.892 30.526 29.700 -0.109 0.000 1.091 277 E HN 0.777 nan 8.360 nan 0.000 0.507 278 A N 0.628 123.311 122.820 -0.228 0.000 3.408 278 A HA -0.339 3.984 4.320 0.006 0.000 0.269 278 A C 0.524 178.047 177.584 -0.102 0.000 1.124 278 A CA 1.495 53.403 52.037 -0.215 0.000 0.999 278 A CB -1.824 17.125 19.000 -0.085 0.000 1.067 278 A HN 0.256 nan 8.150 nan 0.000 0.815 279 R N 0.036 120.498 120.500 -0.063 0.000 2.473 279 R HA 0.322 4.665 4.340 0.006 0.000 0.315 279 R C 0.932 177.299 176.300 0.112 0.000 0.972 279 R CA 0.367 56.475 56.100 0.015 0.000 1.047 279 R CB 0.129 30.431 30.300 0.003 0.000 0.932 279 R HN 0.945 nan 8.270 nan 0.000 0.411 280 A N 4.101 126.983 122.820 0.102 0.000 2.587 280 A HA -0.047 4.277 4.320 0.006 0.000 0.235 280 A C -0.024 177.594 177.584 0.057 0.000 1.044 280 A CA -0.139 51.973 52.037 0.124 0.000 0.754 280 A CB 0.116 19.154 19.000 0.064 0.000 0.968 280 A HN 0.485 nan 8.150 nan 0.000 0.509 281 L N 2.625 123.823 121.223 -0.041 0.000 2.334 281 L HA 0.357 4.700 4.340 0.006 0.000 0.277 281 L C 1.123 177.913 176.870 -0.133 0.000 1.075 281 L CA 0.539 55.225 54.840 -0.257 0.000 0.804 281 L CB 1.337 42.944 42.059 -0.754 0.000 1.174 281 L HN 0.891 nan 8.230 nan 0.000 0.438 282 S N 2.752 118.425 115.700 -0.046 0.000 2.550 282 S HA 0.240 4.713 4.470 0.006 0.000 0.285 282 S C 0.128 174.744 174.600 0.026 0.000 1.326 282 S CA 0.249 58.464 58.200 0.024 0.000 1.037 282 S CB 0.192 63.438 63.200 0.077 0.000 0.838 282 S HN 0.775 nan 8.310 nan 0.000 0.519 283 E N 1.290 121.499 120.200 0.014 0.000 2.167 283 E HA 0.560 4.914 4.350 0.006 0.000 0.284 283 E C 0.985 177.591 176.600 0.010 0.000 1.016 283 E CA 0.075 56.479 56.400 0.006 0.000 0.817 283 E CB 0.064 29.764 29.700 -0.001 0.000 1.080 283 E HN 1.892 nan 8.360 nan 0.000 0.397 284 R N 1.006 121.511 120.500 0.007 0.000 2.742 284 R HA -0.112 4.231 4.340 0.006 0.000 0.484 284 R C 0.560 176.834 176.300 -0.045 0.000 0.562 284 R CA 0.629 56.713 56.100 -0.026 0.000 1.347 284 R CB -2.877 27.402 30.300 -0.036 0.000 2.043 284 R HN 1.658 nan 8.270 nan 0.000 0.368 285 F N 2.218 122.075 119.950 -0.156 0.000 2.578 285 F HA 0.613 5.143 4.527 0.006 0.000 0.376 285 F C 0.599 176.245 175.800 -0.257 0.000 1.085 285 F CA 0.331 58.209 58.000 -0.204 0.000 1.260 285 F CB 1.255 40.136 39.000 -0.198 0.000 1.095 285 F HN 0.366 nan 8.300 nan 0.000 0.573 286 S N 6.475 121.564 115.700 -1.019 0.000 2.538 286 S HA 0.404 4.877 4.470 0.006 0.000 0.288 286 S C 0.384 174.311 174.600 -1.122 0.000 1.108 286 S CA -0.884 56.854 58.200 -0.770 0.000 0.971 286 S CB 1.211 64.121 63.200 -0.482 0.000 1.041 286 S HN 0.885 nan 8.310 nan 0.000 0.483 287 L N 3.491 124.310 121.223 -0.672 0.000 2.552 287 L HA 0.115 4.458 4.340 0.006 0.000 0.227 287 L C 0.934 177.574 176.870 -0.383 0.000 1.146 287 L CA 1.084 55.623 54.840 -0.503 0.000 0.858 287 L CB -0.068 41.845 42.059 -0.244 0.000 0.969 287 L HN 0.903 nan 8.230 nan 0.000 0.451 288 T N -3.949 110.381 114.554 -0.373 0.000 4.003 288 T HA 0.316 4.669 4.350 0.006 0.000 0.239 288 T C -0.293 174.356 174.700 -0.085 0.000 0.992 288 T CA -0.354 61.717 62.100 -0.049 0.000 1.317 288 T CB 0.085 68.977 68.868 0.040 0.000 0.940 288 T HN 0.069 nan 8.240 nan 0.000 0.593 289 S N -0.314 115.140 115.700 -0.410 0.000 2.240 289 S HA 0.370 4.843 4.470 0.006 0.000 0.234 289 S C -0.830 173.443 174.600 -0.544 0.000 0.850 289 S CA -1.265 56.802 58.200 -0.223 0.000 1.015 289 S CB -0.827 62.258 63.200 -0.190 0.000 1.268 289 S HN 0.480 nan 8.310 nan 0.000 0.384 290 W N 0.000 121.180 121.300 -0.200 0.000 2.388 290 W HA 0.000 4.664 4.660 0.006 0.000 0.303 290 W CA 0.000 57.222 57.345 -0.205 0.000 1.226 290 W CB 0.000 29.349 29.460 -0.185 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535