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 2aaf_1_B DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSRA AMALDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXAAEREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE XMTCPIVRDP IDY 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.727 174.700 0.045 0.000 1.109 6 T CA 0.000 62.108 62.100 0.013 0.000 1.349 6 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 7 K N 2.757 123.185 120.400 0.048 0.000 2.310 7 K HA 0.521 4.841 4.320 -0.001 0.000 0.290 7 K C -0.437 176.206 176.600 0.071 0.000 1.077 7 K CA -0.304 56.038 56.287 0.091 0.000 0.922 7 K CB 0.516 33.077 32.500 0.100 0.000 1.057 7 K HN 0.383 nan 8.250 nan 0.000 0.479 8 L N 1.861 123.139 121.223 0.092 0.000 2.334 8 L HA 0.729 5.069 4.340 -0.001 0.000 0.276 8 L C 0.436 177.350 176.870 0.072 0.000 1.014 8 L CA -0.690 54.112 54.840 -0.064 0.000 0.815 8 L CB 1.937 43.833 42.059 -0.270 0.000 1.268 8 L HN 0.811 nan 8.230 nan 0.000 0.428 9 G N 1.282 110.061 108.800 -0.036 0.000 2.340 9 G HA2 0.422 4.382 3.960 -0.001 0.000 0.298 9 G HA3 0.422 4.382 3.960 -0.001 0.000 0.298 9 G C -2.197 172.524 174.900 -0.298 0.000 1.498 9 G CA -0.551 44.549 45.100 0.001 0.000 0.847 9 G HN 0.295 nan 8.290 nan 0.000 0.594 10 V N 1.681 121.362 119.914 -0.390 0.000 2.531 10 V HA 0.534 4.654 4.120 -0.001 0.000 0.301 10 V C -0.209 175.611 176.094 -0.457 0.000 1.034 10 V CA -0.755 61.351 62.300 -0.325 0.000 0.865 10 V CB 1.733 33.507 31.823 -0.082 0.000 0.995 10 V HN 0.877 nan 8.190 nan 0.000 0.424 11 H N 2.678 121.824 119.070 0.127 0.000 2.581 11 H HA 0.445 5.000 4.556 -0.001 0.000 0.275 11 H C 0.502 175.949 175.328 0.199 0.000 1.126 11 H CA 0.528 56.735 56.048 0.264 0.000 1.097 11 H CB 1.098 31.056 29.762 0.326 0.000 1.626 11 H HN 0.720 nan 8.280 nan 0.000 0.565 12 S N -0.703 115.068 115.700 0.119 0.000 2.671 12 S HA 0.177 4.646 4.470 -0.001 0.000 0.270 12 S C -0.073 174.528 174.600 0.000 0.000 1.166 12 S CA -0.737 57.506 58.200 0.072 0.000 0.868 12 S CB 2.249 65.505 63.200 0.093 0.000 1.190 12 S HN -0.013 nan 8.310 nan 0.000 0.494 13 E N -0.156 120.007 120.200 -0.062 0.000 2.330 13 E HA 0.385 4.735 4.350 -0.001 0.000 0.200 13 E C 1.680 178.299 176.600 0.031 0.000 0.922 13 E CA 1.046 57.432 56.400 -0.023 0.000 0.935 13 E CB 0.564 30.172 29.700 -0.153 0.000 0.917 13 E HN 0.685 nan 8.360 nan 0.000 0.491 14 A N 1.048 123.865 122.820 -0.004 0.000 2.085 14 A HA 0.328 4.648 4.320 -0.001 0.000 0.208 14 A C 1.503 179.104 177.584 0.030 0.000 1.191 14 A CA 0.651 52.713 52.037 0.042 0.000 0.799 14 A CB -0.359 18.677 19.000 0.060 0.000 0.877 14 A HN 0.152 nan 8.150 nan 0.000 0.473 15 G N 0.461 109.273 108.800 0.020 0.000 2.720 15 G HA2 0.244 4.203 3.960 -0.001 0.000 0.237 15 G HA3 0.244 4.203 3.960 -0.001 0.000 0.237 15 G C -0.180 174.731 174.900 0.017 0.000 1.239 15 G CA -0.383 44.727 45.100 0.017 0.000 0.847 15 G HN 0.479 nan 8.290 nan 0.000 0.593 16 K N -0.273 120.132 120.400 0.009 0.000 2.491 16 K HA 0.008 4.327 4.320 -0.001 0.000 0.279 16 K C -0.129 176.471 176.600 0.000 0.000 1.026 16 K CA -0.172 56.116 56.287 0.001 0.000 1.070 16 K CB 0.540 33.036 32.500 -0.006 0.000 0.887 16 K HN 0.225 nan 8.250 nan 0.000 0.481 17 L N 4.296 125.512 121.223 -0.012 0.000 2.276 17 L HA 0.164 4.504 4.340 -0.001 0.000 0.286 17 L C 0.686 177.529 176.870 -0.045 0.000 1.061 17 L CA 0.418 55.241 54.840 -0.028 0.000 0.807 17 L CB 0.898 42.938 42.059 -0.032 0.000 1.177 17 L HN 0.577 nan 8.230 nan 0.000 0.429 18 R N 3.069 123.535 120.500 -0.056 0.000 2.342 18 R HA 0.278 4.617 4.340 -0.001 0.000 0.204 18 R C -0.143 176.101 176.300 -0.092 0.000 0.882 18 R CA -0.138 55.922 56.100 -0.066 0.000 1.041 18 R CB 0.680 30.948 30.300 -0.053 0.000 1.188 18 R HN 0.440 nan 8.270 nan 0.000 0.598 19 K N 1.567 121.897 120.400 -0.116 0.000 2.553 19 K HA 0.332 4.651 4.320 -0.001 0.000 0.250 19 K C -1.629 174.886 176.600 -0.141 0.000 0.953 19 K CA -0.508 55.695 56.287 -0.141 0.000 0.800 19 K CB 2.316 34.701 32.500 -0.193 0.000 1.243 19 K HN -0.084 nan 8.250 nan 0.000 0.435 20 V N 1.243 121.093 119.914 -0.106 0.000 2.760 20 V HA 0.577 4.697 4.120 -0.001 0.000 0.309 20 V C -0.592 175.484 176.094 -0.030 0.000 1.077 20 V CA -1.091 61.166 62.300 -0.073 0.000 0.910 20 V CB 1.666 33.445 31.823 -0.074 0.000 1.008 20 V HN 0.939 nan 8.190 nan 0.000 0.424 21 M N 5.286 124.901 119.600 0.025 0.000 2.336 21 M HA 0.846 5.326 4.480 -0.001 0.000 0.342 21 M C -0.844 175.509 176.300 0.088 0.000 1.128 21 M CA -0.502 54.838 55.300 0.067 0.000 1.016 21 M CB 1.660 34.333 32.600 0.123 0.000 1.665 21 M HN 0.964 nan 8.290 nan 0.000 0.445 22 V N 1.831 121.808 119.914 0.105 0.000 3.141 22 V HA 0.818 4.937 4.120 -0.001 0.000 0.312 22 V C -1.492 174.708 176.094 0.176 0.000 1.157 22 V CA -0.923 61.489 62.300 0.186 0.000 1.041 22 V CB 1.615 33.594 31.823 0.261 0.000 1.071 22 V HN 1.045 nan 8.190 nan 0.000 0.441 23 C N 1.806 121.205 119.300 0.164 0.000 2.446 23 C HA 0.769 5.229 4.460 -0.001 0.000 0.329 23 C C 0.240 175.138 174.990 -0.153 0.000 1.166 23 C CA 0.258 59.307 59.018 0.052 0.000 1.341 23 C CB 0.630 28.356 27.740 -0.023 0.000 1.970 23 C HN 1.360 nan 8.230 nan 0.000 0.452 24 S N 5.985 121.611 115.700 -0.124 0.000 2.584 24 S HA 0.601 5.070 4.470 -0.001 0.000 0.273 24 S C -2.526 171.921 174.600 -0.255 0.000 1.311 24 S CA -0.707 57.169 58.200 -0.540 0.000 1.034 24 S CB 0.843 63.940 63.200 -0.173 0.000 0.939 24 S HN 0.687 nan 8.310 nan 0.000 0.513 25 P HA 0.328 nan 4.420 nan 0.000 0.267 25 P C 0.215 177.363 177.300 -0.254 0.000 1.200 25 P CA 0.163 62.901 63.100 -0.602 0.000 0.772 25 P CB 0.545 31.597 31.700 -1.081 0.000 0.855 26 G N 0.578 109.412 108.800 0.055 0.000 2.793 26 G HA2 0.185 4.144 3.960 -0.001 0.000 0.248 26 G HA3 0.185 4.144 3.960 -0.001 0.000 0.248 26 G C 0.219 175.145 174.900 0.043 0.000 1.198 26 G CA -0.450 44.643 45.100 -0.013 0.000 0.865 26 G HN 0.475 nan 8.290 nan 0.000 0.534 27 L N 1.128 122.336 121.223 -0.025 0.000 2.089 27 L HA -0.046 4.293 4.340 -0.001 0.000 0.213 27 L C 3.013 179.846 176.870 -0.062 0.000 1.079 27 L CA 3.338 58.139 54.840 -0.064 0.000 0.758 27 L CB -0.837 41.138 42.059 -0.140 0.000 0.891 27 L HN 0.702 nan 8.230 nan 0.000 0.433 28 A N -0.964 121.816 122.820 -0.067 0.000 1.873 28 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 28 A C 2.092 179.520 177.584 -0.261 0.000 1.193 28 A CA 2.252 54.166 52.037 -0.204 0.000 0.629 28 A CB -1.176 17.653 19.000 -0.284 0.000 0.826 28 A HN 0.714 nan 8.150 nan 0.000 0.447 29 H N -0.808 118.134 119.070 -0.215 0.000 2.495 29 H HA 0.020 4.575 4.556 -0.001 0.000 0.287 29 H C 2.046 177.306 175.328 -0.113 0.000 1.033 29 H CA 1.297 57.208 56.048 -0.229 0.000 1.307 29 H CB -0.137 29.490 29.762 -0.225 0.000 1.401 29 H HN 0.632 nan 8.280 nan 0.000 0.555 30 Q N 0.187 120.012 119.800 0.041 0.000 2.364 30 Q HA -0.012 4.328 4.340 -0.001 0.000 0.207 30 Q C 1.386 177.403 176.000 0.029 0.000 0.970 30 Q CA 0.719 56.543 55.803 0.035 0.000 0.888 30 Q CB 0.253 28.999 28.738 0.013 0.000 0.951 30 Q HN 0.452 nan 8.270 nan 0.000 0.469 31 R N -0.377 120.117 120.500 -0.011 0.000 2.334 31 R HA 0.188 4.528 4.340 -0.001 0.000 0.216 31 R C -0.062 176.287 176.300 0.082 0.000 0.905 31 R CA -0.150 55.971 56.100 0.034 0.000 1.064 31 R CB 0.388 30.638 30.300 -0.083 0.000 1.046 31 R HN 0.124 nan 8.270 nan 0.000 0.508 32 L N 2.414 123.654 121.223 0.030 0.000 2.462 32 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 32 L C 0.599 177.522 176.870 0.087 0.000 1.166 32 L CA 0.282 55.155 54.840 0.055 0.000 0.880 32 L CB 0.637 42.712 42.059 0.026 0.000 1.142 32 L HN 0.163 nan 8.230 nan 0.000 0.473 33 T N -0.177 114.434 114.554 0.096 0.000 2.930 33 T HA 0.416 4.766 4.350 -0.001 0.000 0.290 33 T C -2.178 172.564 174.700 0.071 0.000 1.052 33 T CA -1.973 60.173 62.100 0.077 0.000 1.017 33 T CB 2.101 71.009 68.868 0.067 0.000 1.137 33 T HN 0.184 nan 8.240 nan 0.000 0.511 34 P HA -0.072 nan 4.420 nan 0.000 0.222 34 P C 1.622 178.946 177.300 0.041 0.000 1.147 34 P CA 1.105 64.234 63.100 0.049 0.000 0.790 34 P CB 0.072 31.793 31.700 0.035 0.000 0.780 35 S N -0.513 115.208 115.700 0.035 0.000 2.421 35 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 35 S C 1.644 176.262 174.600 0.029 0.000 1.035 35 S CA 0.695 58.909 58.200 0.023 0.000 0.953 35 S CB -1.173 62.033 63.200 0.011 0.000 0.810 35 S HN 0.131 nan 8.310 nan 0.000 0.497 36 N N 1.576 120.305 118.700 0.048 0.000 2.322 36 N HA 0.019 4.759 4.740 -0.001 0.000 0.194 36 N C 1.594 177.153 175.510 0.082 0.000 1.126 36 N CA 0.559 53.647 53.050 0.064 0.000 0.845 36 N CB -0.987 37.556 38.487 0.094 0.000 0.976 36 N HN 0.699 nan 8.380 nan 0.000 0.475 37 C N -1.923 117.427 119.300 0.084 0.000 2.468 37 C HA 0.212 4.672 4.460 -0.001 0.000 0.277 37 C C 1.643 176.685 174.990 0.087 0.000 1.400 37 C CA -0.172 58.916 59.018 0.117 0.000 1.770 37 C CB -0.338 27.497 27.740 0.158 0.000 1.905 37 C HN 0.233 nan 8.230 nan 0.000 0.519 38 D N 2.078 122.501 120.400 0.038 0.000 2.123 38 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 38 D C 1.695 177.961 176.300 -0.056 0.000 0.976 38 D CA 1.902 55.896 54.000 -0.010 0.000 0.831 38 D CB -0.397 40.391 40.800 -0.020 0.000 0.974 38 D HN 0.854 nan 8.370 nan 0.000 0.469 39 E N 0.233 120.412 120.200 -0.035 0.000 2.403 39 E HA 0.046 4.395 4.350 -0.001 0.000 0.187 39 E C 0.745 177.330 176.600 -0.024 0.000 1.073 39 E CA 0.146 56.511 56.400 -0.059 0.000 0.888 39 E CB 0.155 29.835 29.700 -0.035 0.000 1.035 39 E HN 0.010 nan 8.360 nan 0.000 0.471 40 L N 0.647 121.874 121.223 0.006 0.000 3.267 40 L HA 0.269 4.608 4.340 -0.001 0.000 0.289 40 L C -0.333 176.567 176.870 0.050 0.000 1.260 40 L CA -0.491 54.371 54.840 0.037 0.000 1.034 40 L CB 0.201 42.301 42.059 0.069 0.000 1.413 40 L HN 0.171 nan 8.230 nan 0.000 0.594 41 L N -0.369 120.840 121.223 -0.023 0.000 3.742 41 L HA -0.275 4.065 4.340 -0.001 0.000 0.431 41 L C -0.362 176.596 176.870 0.146 0.000 1.220 41 L CA 1.157 55.974 54.840 -0.040 0.000 0.863 41 L CB -2.801 39.200 42.059 -0.097 0.000 1.751 41 L HN 0.209 nan 8.230 nan 0.000 0.922 42 F N -0.000 119.941 119.950 -0.014 0.000 2.547 42 F HA 0.283 4.809 4.527 -0.001 0.000 0.316 42 F C 1.527 177.353 175.800 0.042 0.000 1.121 42 F CA -0.624 57.401 58.000 0.043 0.000 0.911 42 F CB 1.222 40.249 39.000 0.045 0.000 1.179 42 F HN 0.102 nan 8.300 nan 0.000 0.443 43 D N 2.111 122.343 120.400 -0.279 0.000 2.269 43 D HA -0.251 4.388 4.640 -0.001 0.000 0.191 43 D C 0.092 176.398 176.300 0.009 0.000 1.007 43 D CA 2.057 55.965 54.000 -0.153 0.000 0.855 43 D CB 0.205 40.858 40.800 -0.244 0.000 0.979 43 D HN 0.571 nan 8.370 nan 0.000 0.452 44 D N -1.812 118.652 120.400 0.108 0.000 2.798 44 D HA 0.276 4.916 4.640 -0.001 0.000 0.308 44 D C -1.359 175.127 176.300 0.310 0.000 1.187 44 D CA -0.595 53.511 54.000 0.177 0.000 1.033 44 D CB 1.787 42.653 40.800 0.108 0.000 1.445 44 D HN -0.142 nan 8.370 nan 0.000 0.550 45 V N 1.924 121.964 119.914 0.211 0.000 2.509 45 V HA 0.410 4.529 4.120 -0.001 0.000 0.284 45 V C 0.452 176.676 176.094 0.216 0.000 1.047 45 V CA -0.395 62.024 62.300 0.199 0.000 0.952 45 V CB 0.859 32.758 31.823 0.126 0.000 0.988 45 V HN 0.425 nan 8.190 nan 0.000 0.469 46 I N 0.994 121.709 120.570 0.241 0.000 2.910 46 I HA 0.553 4.723 4.170 -0.001 0.000 0.310 46 I C -0.905 175.371 176.117 0.265 0.000 1.043 46 I CA -0.941 60.507 61.300 0.247 0.000 1.053 46 I CB 1.888 40.051 38.000 0.273 0.000 1.242 46 I HN 0.666 nan 8.210 nan 0.000 0.452 47 W N 5.164 126.492 121.300 0.047 0.000 2.430 47 W HA 0.391 5.050 4.660 -0.000 0.000 0.380 47 W C 0.472 176.991 176.519 -0.000 0.000 1.045 47 W CA -1.069 56.290 57.345 0.023 0.000 1.547 47 W CB -0.178 29.295 29.460 0.022 0.000 1.554 47 W HN 0.470 nan 8.180 nan 0.000 0.378 48 V N 4.711 124.739 119.914 0.191 0.000 2.250 48 V HA -0.431 3.689 4.120 -0.001 0.000 0.250 48 V C 2.281 178.295 176.094 -0.132 0.000 1.060 48 V CA 2.415 64.707 62.300 -0.012 0.000 1.030 48 V CB -0.670 31.164 31.823 0.017 0.000 0.643 48 V HN 0.482 nan 8.190 nan 0.000 0.445 49 N N -0.156 118.464 118.700 -0.133 0.000 2.166 49 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 49 N C 1.902 177.136 175.510 -0.460 0.000 1.019 49 N CA 1.527 54.430 53.050 -0.246 0.000 0.856 49 N CB -0.385 38.023 38.487 -0.132 0.000 0.993 49 N HN 0.584 nan 8.380 nan 0.000 0.426 50 Q N 0.715 119.982 119.800 -0.888 0.000 2.187 50 Q HA 0.187 4.527 4.340 -0.001 0.000 0.199 50 Q C 1.704 177.491 176.000 -0.355 0.000 0.957 50 Q CA 1.198 56.505 55.803 -0.827 0.000 0.857 50 Q CB -0.324 27.573 28.738 -1.401 0.000 0.929 50 Q HN 0.295 nan 8.270 nan 0.000 0.453 51 A N 0.383 123.052 122.820 -0.251 0.000 1.969 51 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 51 A C 1.863 179.397 177.584 -0.083 0.000 1.169 51 A CA 1.436 53.401 52.037 -0.120 0.000 0.635 51 A CB -0.289 18.640 19.000 -0.118 0.000 0.810 51 A HN 0.390 nan 8.150 nan 0.000 0.445 52 K N -0.455 119.871 120.400 -0.124 0.000 2.062 52 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 52 K C 2.245 178.882 176.600 0.061 0.000 1.051 52 K CA 1.192 57.451 56.287 -0.046 0.000 0.941 52 K CB -0.184 32.249 32.500 -0.111 0.000 0.719 52 K HN 0.354 nan 8.250 nan 0.000 0.440 53 R N 1.149 121.638 120.500 -0.018 0.000 2.091 53 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 53 R C 1.644 178.003 176.300 0.098 0.000 1.136 53 R CA 1.707 57.835 56.100 0.047 0.000 0.959 53 R CB -0.320 29.944 30.300 -0.060 0.000 0.856 53 R HN 0.293 nan 8.270 nan 0.000 0.437 54 D N -0.814 119.616 120.400 0.050 0.000 2.269 54 D HA -0.143 4.497 4.640 -0.001 0.000 0.208 54 D C 1.720 178.116 176.300 0.160 0.000 0.963 54 D CA 0.911 54.959 54.000 0.079 0.000 0.864 54 D CB -0.272 40.560 40.800 0.054 0.000 0.936 54 D HN 0.415 nan 8.370 nan 0.000 0.505 55 H N -0.097 119.042 119.070 0.115 0.000 2.372 55 H HA -0.060 4.496 4.556 -0.001 0.000 0.301 55 H C 1.837 177.318 175.328 0.255 0.000 1.065 55 H CA 0.595 56.760 56.048 0.194 0.000 1.364 55 H CB -0.246 29.595 29.762 0.132 0.000 1.406 55 H HN 0.130 nan 8.280 nan 0.000 0.521 56 F N 1.413 121.403 119.950 0.067 0.000 2.234 56 F HA -0.171 4.356 4.527 -0.001 0.000 0.299 56 F C 2.196 177.981 175.800 -0.026 0.000 1.087 56 F CA 1.462 59.456 58.000 -0.010 0.000 1.340 56 F CB 0.009 39.013 39.000 0.006 0.000 1.031 56 F HN 0.225 nan 8.300 nan 0.000 0.500 57 D N -0.194 120.124 120.400 -0.137 0.000 2.144 57 D HA -0.260 4.380 4.640 -0.001 0.000 0.200 57 D C 2.011 178.246 176.300 -0.109 0.000 0.978 57 D CA 1.265 55.151 54.000 -0.189 0.000 0.833 57 D CB -0.359 40.419 40.800 -0.037 0.000 0.961 57 D HN 0.318 nan 8.370 nan 0.000 0.470 58 F N 0.402 120.229 119.950 -0.205 0.000 2.146 58 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 58 F C 2.010 177.665 175.800 -0.242 0.000 1.096 58 F CA 0.832 58.719 58.000 -0.189 0.000 1.275 58 F CB -0.671 38.228 39.000 -0.168 0.000 1.008 58 F HN -0.107 nan 8.300 nan 0.000 0.480 59 V N 0.062 119.746 119.914 -0.384 0.000 2.407 59 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 59 V C 2.290 178.157 176.094 -0.378 0.000 1.055 59 V CA 2.463 64.490 62.300 -0.454 0.000 1.049 59 V CB -0.955 30.722 31.823 -0.244 0.000 0.662 59 V HN 0.449 nan 8.190 nan 0.000 0.455 60 T N -0.794 113.497 114.554 -0.437 0.000 2.904 60 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 60 T C 1.809 176.356 174.700 -0.255 0.000 1.059 60 T CA 0.954 62.820 62.100 -0.389 0.000 1.137 60 T CB -0.159 68.355 68.868 -0.590 0.000 0.879 60 T HN 0.455 nan 8.240 nan 0.000 0.467 61 K N 0.572 120.843 120.400 -0.216 0.000 2.362 61 K HA 0.159 4.479 4.320 -0.001 0.000 0.200 61 K C 2.090 178.601 176.600 -0.148 0.000 1.046 61 K CA 0.771 56.977 56.287 -0.135 0.000 0.952 61 K CB -0.071 32.396 32.500 -0.056 0.000 0.753 61 K HN 0.361 nan 8.250 nan 0.000 0.466 62 M N -0.507 118.954 119.600 -0.232 0.000 2.429 62 M HA -0.011 4.468 4.480 -0.001 0.000 0.265 62 M C 2.001 178.197 176.300 -0.174 0.000 1.120 62 M CA 1.058 56.219 55.300 -0.230 0.000 1.173 62 M CB 0.055 32.429 32.600 -0.377 0.000 1.343 62 M HN 0.027 nan 8.290 nan 0.000 0.464 63 R N 0.207 120.600 120.500 -0.178 0.000 2.075 63 R HA -0.158 4.182 4.340 -0.001 0.000 0.232 63 R C 1.932 178.173 176.300 -0.098 0.000 1.126 63 R CA 1.239 57.263 56.100 -0.127 0.000 0.963 63 R CB -0.278 29.953 30.300 -0.115 0.000 0.858 63 R HN 0.189 nan 8.270 nan 0.000 0.435 64 E N 0.885 121.022 120.200 -0.106 0.000 2.273 64 E HA -0.167 4.183 4.350 -0.001 0.000 0.198 64 E C 0.951 177.511 176.600 -0.067 0.000 1.002 64 E CA 1.282 57.634 56.400 -0.081 0.000 0.828 64 E CB 0.076 29.725 29.700 -0.086 0.000 0.747 64 E HN 0.154 nan 8.360 nan 0.000 0.491 65 R N -1.736 118.720 120.500 -0.074 0.000 2.426 65 R HA 0.254 4.594 4.340 -0.001 0.000 0.263 65 R C 1.062 177.329 176.300 -0.056 0.000 0.961 65 R CA 0.482 56.547 56.100 -0.059 0.000 1.086 65 R CB 0.499 30.764 30.300 -0.057 0.000 1.186 65 R HN 0.262 nan 8.270 nan 0.000 0.537 66 G N 1.247 110.012 108.800 -0.059 0.000 2.241 66 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.244 66 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.244 66 G C 0.362 175.226 174.900 -0.061 0.000 0.998 66 G CA -0.296 44.772 45.100 -0.053 0.000 0.621 66 G HN 0.249 nan 8.290 nan 0.000 0.519 67 I N 1.897 122.423 120.570 -0.074 0.000 2.775 67 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 67 I C 0.530 176.594 176.117 -0.088 0.000 1.203 67 I CA 0.096 61.346 61.300 -0.084 0.000 1.433 67 I CB 0.492 38.429 38.000 -0.104 0.000 1.354 67 I HN 0.190 nan 8.210 nan 0.000 0.579 68 D N 6.160 126.509 120.400 -0.085 0.000 2.295 68 D HA 0.355 4.995 4.640 -0.001 0.000 0.248 68 D C -0.966 175.280 176.300 -0.089 0.000 1.154 68 D CA -0.090 53.861 54.000 -0.081 0.000 0.857 68 D CB 1.063 41.813 40.800 -0.083 0.000 1.117 68 D HN 0.103 nan 8.370 nan 0.000 0.468 69 V N 5.282 125.148 119.914 -0.080 0.000 2.448 69 V HA 0.380 4.499 4.120 -0.001 0.000 0.295 69 V C -0.101 175.972 176.094 -0.034 0.000 1.025 69 V CA -0.779 61.472 62.300 -0.082 0.000 0.859 69 V CB 1.456 33.208 31.823 -0.119 0.000 0.988 69 V HN 0.495 nan 8.190 nan 0.000 0.431 70 L N 4.063 125.279 121.223 -0.012 0.000 2.305 70 L HA 0.590 4.929 4.340 -0.001 0.000 0.284 70 L C -0.127 176.774 176.870 0.052 0.000 1.013 70 L CA -0.521 54.331 54.840 0.020 0.000 0.819 70 L CB 1.893 43.966 42.059 0.023 0.000 1.227 70 L HN 0.710 nan 8.230 nan 0.000 0.417 71 E N 3.296 123.540 120.200 0.074 0.000 2.227 71 E HA 0.152 4.501 4.350 -0.001 0.000 0.282 71 E C 0.805 177.458 176.600 0.088 0.000 1.015 71 E CA -0.355 56.116 56.400 0.118 0.000 0.823 71 E CB 1.465 31.257 29.700 0.152 0.000 1.081 71 E HN 0.618 nan 8.360 nan 0.000 0.396 72 M N 4.208 123.845 119.600 0.061 0.000 2.106 72 M HA -0.260 4.219 4.480 -0.001 0.000 0.259 72 M C 0.781 177.056 176.300 -0.042 0.000 1.068 72 M CA 2.018 57.299 55.300 -0.033 0.000 1.100 72 M CB -0.228 32.308 32.600 -0.106 0.000 1.351 72 M HN 0.852 nan 8.290 nan 0.000 0.404 73 H N 0.245 119.314 119.070 -0.001 0.000 2.387 73 H HA -0.084 4.471 4.556 -0.001 0.000 0.299 73 H C 1.896 177.228 175.328 0.007 0.000 1.090 73 H CA 1.964 58.007 56.048 -0.009 0.000 1.332 73 H CB -0.253 29.494 29.762 -0.026 0.000 1.386 73 H HN 0.508 nan 8.280 nan 0.000 0.516 74 N N 0.282 119.064 118.700 0.138 0.000 2.106 74 N HA -0.098 4.641 4.740 -0.001 0.000 0.188 74 N C 1.971 177.547 175.510 0.110 0.000 1.029 74 N CA 0.816 53.927 53.050 0.102 0.000 0.848 74 N CB -0.325 38.214 38.487 0.086 0.000 1.007 74 N HN 0.294 nan 8.380 nan 0.000 0.423 75 L N 0.879 122.151 121.223 0.082 0.000 2.012 75 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 75 L C 2.464 179.410 176.870 0.126 0.000 1.073 75 L CA 0.854 55.743 54.840 0.081 0.000 0.748 75 L CB -0.461 41.565 42.059 -0.055 0.000 0.891 75 L HN 0.177 nan 8.230 nan 0.000 0.431 76 L N -0.600 120.654 121.223 0.052 0.000 2.017 76 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 76 L C 2.650 179.560 176.870 0.065 0.000 1.073 76 L CA 1.748 56.612 54.840 0.040 0.000 0.745 76 L CB -0.388 41.658 42.059 -0.022 0.000 0.894 76 L HN 0.320 nan 8.230 nan 0.000 0.432 77 T N -0.453 114.143 114.554 0.070 0.000 2.624 77 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 77 T C 1.615 176.354 174.700 0.065 0.000 1.041 77 T CA 1.928 64.063 62.100 0.059 0.000 1.159 77 T CB -0.298 68.605 68.868 0.058 0.000 0.863 77 T HN 0.450 nan 8.240 nan 0.000 0.434 78 E N 0.337 120.602 120.200 0.107 0.000 2.077 78 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 78 E C 2.527 179.182 176.600 0.091 0.000 0.989 78 E CA 1.386 57.848 56.400 0.104 0.000 0.800 78 E CB -0.283 29.520 29.700 0.173 0.000 0.746 78 E HN 0.392 nan 8.360 nan 0.000 0.452 79 T N 1.532 116.181 114.554 0.159 0.000 2.746 79 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 79 T C 1.741 176.454 174.700 0.023 0.000 1.039 79 T CA 0.725 62.902 62.100 0.128 0.000 1.142 79 T CB -0.074 68.899 68.868 0.176 0.000 0.866 79 T HN 0.056 nan 8.240 nan 0.000 0.444 80 I N 1.811 122.389 120.570 0.013 0.000 2.657 80 I HA -0.113 4.056 4.170 -0.001 0.000 0.261 80 I C 2.227 178.323 176.117 -0.034 0.000 1.212 80 I CA 1.168 62.453 61.300 -0.024 0.000 1.453 80 I CB -1.201 36.793 38.000 -0.010 0.000 1.092 80 I HN 0.438 nan 8.210 nan 0.000 0.452 81 Q N -0.027 119.762 119.800 -0.020 0.000 2.311 81 Q HA -0.066 4.273 4.340 -0.001 0.000 0.203 81 Q C 0.934 176.915 176.000 -0.031 0.000 0.954 81 Q CA 0.160 55.949 55.803 -0.023 0.000 0.885 81 Q CB -0.088 28.642 28.738 -0.013 0.000 0.963 81 Q HN 0.354 nan 8.270 nan 0.000 0.471 82 N N 1.488 120.164 118.700 -0.039 0.000 2.402 82 N HA 0.044 4.784 4.740 -0.001 0.000 0.252 82 N C -2.148 173.313 175.510 -0.081 0.000 1.118 82 N CA -1.862 51.163 53.050 -0.042 0.000 0.945 82 N CB 1.267 39.740 38.487 -0.024 0.000 1.147 82 N HN -0.170 nan 8.380 nan 0.000 0.495 83 P HA -0.242 nan 4.420 nan 0.000 0.217 83 P C 1.056 178.305 177.300 -0.086 0.000 1.162 83 P CA 1.533 64.599 63.100 -0.056 0.000 0.901 83 P CB 0.241 31.925 31.700 -0.026 0.000 0.793 84 E N -0.410 119.745 120.200 -0.076 0.000 2.070 84 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 84 E C 1.897 178.286 176.600 -0.352 0.000 1.004 84 E CA 1.642 57.987 56.400 -0.092 0.000 0.805 84 E CB -0.716 29.004 29.700 0.034 0.000 0.744 84 E HN 0.107 nan 8.360 nan 0.000 0.451 85 A N 1.679 124.099 122.820 -0.666 0.000 1.865 85 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 85 A C 2.341 179.664 177.584 -0.435 0.000 1.191 85 A CA 1.448 52.792 52.037 -1.156 0.000 0.623 85 A CB -0.902 17.634 19.000 -0.773 0.000 0.826 85 A HN 0.467 nan 8.150 nan 0.000 0.444 86 L N -0.478 120.613 121.223 -0.219 0.000 2.042 86 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 86 L C 2.652 179.498 176.870 -0.039 0.000 1.076 86 L CA 2.402 57.188 54.840 -0.090 0.000 0.749 86 L CB -0.380 41.636 42.059 -0.071 0.000 0.893 86 L HN 0.576 nan 8.230 nan 0.000 0.432 87 K N -0.798 119.577 120.400 -0.042 0.000 2.097 87 K HA -0.283 4.037 4.320 -0.001 0.000 0.206 87 K C 2.030 178.665 176.600 0.057 0.000 1.049 87 K CA 1.869 58.158 56.287 0.004 0.000 0.933 87 K CB -0.444 32.062 32.500 0.010 0.000 0.717 87 K HN 0.427 nan 8.250 nan 0.000 0.442 88 W N 1.303 122.525 121.300 -0.130 0.000 2.374 88 W HA -0.121 4.539 4.660 -0.001 0.000 0.288 88 W C 1.475 177.985 176.519 -0.015 0.000 1.218 88 W CA 1.352 58.672 57.345 -0.042 0.000 1.245 88 W CB 0.033 29.482 29.460 -0.018 0.000 1.126 88 W HN 0.015 nan 8.180 nan 0.000 0.545 89 I N -0.203 120.497 120.570 0.216 0.000 2.296 89 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 89 I C 2.310 178.415 176.117 -0.020 0.000 1.087 89 I CA 0.986 62.352 61.300 0.109 0.000 1.393 89 I CB -0.699 37.394 38.000 0.155 0.000 1.093 89 I HN -0.113 nan 8.210 nan 0.000 0.421 90 L N 0.347 121.565 121.223 -0.009 0.000 2.131 90 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 90 L C 1.905 178.744 176.870 -0.050 0.000 1.092 90 L CA 1.068 55.894 54.840 -0.024 0.000 0.759 90 L CB -0.782 41.268 42.059 -0.015 0.000 0.903 90 L HN 0.280 nan 8.230 nan 0.000 0.435 91 D N 0.288 120.643 120.400 -0.076 0.000 2.219 91 D HA -0.124 4.516 4.640 -0.001 0.000 0.205 91 D C 2.234 178.454 176.300 -0.134 0.000 0.970 91 D CA 1.102 55.045 54.000 -0.096 0.000 0.851 91 D CB 0.041 40.774 40.800 -0.112 0.000 0.943 91 D HN 0.362 nan 8.370 nan 0.000 0.488 92 R N -0.287 120.098 120.500 -0.191 0.000 2.254 92 R HA 0.188 4.528 4.340 -0.001 0.000 0.193 92 R C 1.996 178.225 176.300 -0.119 0.000 0.929 92 R CA 0.130 56.109 56.100 -0.201 0.000 1.038 92 R CB 0.460 30.547 30.300 -0.356 0.000 1.009 92 R HN -0.013 nan 8.270 nan 0.000 0.512 93 K N 0.821 121.172 120.400 -0.083 0.000 2.284 93 K HA 0.172 4.491 4.320 -0.001 0.000 0.198 93 K C 0.013 176.604 176.600 -0.016 0.000 1.048 93 K CA 0.558 56.824 56.287 -0.036 0.000 0.987 93 K CB 0.543 33.034 32.500 -0.014 0.000 0.800 93 K HN 0.002 nan 8.250 nan 0.000 0.486 94 I N 2.261 122.820 120.570 -0.019 0.000 2.405 94 I HA 0.115 4.285 4.170 -0.001 0.000 0.280 94 I C -0.597 175.513 176.117 -0.013 0.000 1.027 94 I CA -0.548 60.750 61.300 -0.004 0.000 1.161 94 I CB 1.704 39.708 38.000 0.006 0.000 1.300 94 I HN 0.042 nan 8.210 nan 0.000 0.463 95 T N 1.416 115.964 114.554 -0.010 0.000 2.864 95 T HA 0.622 4.971 4.350 -0.001 0.000 0.299 95 T C 0.871 175.569 174.700 -0.004 0.000 1.166 95 T CA -0.250 61.842 62.100 -0.013 0.000 1.007 95 T CB 1.961 70.815 68.868 -0.023 0.000 1.219 95 T HN 0.345 nan 8.240 nan 0.000 0.506 96 A N 1.058 123.875 122.820 -0.004 0.000 1.873 96 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 96 A C 1.864 179.451 177.584 0.005 0.000 1.193 96 A CA 2.167 54.205 52.037 0.002 0.000 0.629 96 A CB -1.270 17.731 19.000 0.001 0.000 0.826 96 A HN 0.894 nan 8.150 nan 0.000 0.447 97 D N -0.485 119.915 120.400 -0.000 0.000 2.263 97 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 97 D C 2.361 178.664 176.300 0.004 0.000 0.971 97 D CA 1.579 55.580 54.000 0.001 0.000 0.867 97 D CB -0.083 40.713 40.800 -0.006 0.000 0.929 97 D HN 0.635 nan 8.370 nan 0.000 0.492 98 S N -1.167 114.536 115.700 0.005 0.000 2.427 98 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 98 S C 1.759 176.372 174.600 0.022 0.000 1.047 98 S CA 0.256 58.462 58.200 0.011 0.000 0.953 98 S CB 0.201 63.404 63.200 0.005 0.000 0.824 98 S HN 0.077 nan 8.310 nan 0.000 0.502 99 V N 0.771 120.698 119.914 0.022 0.000 3.604 99 V HA 0.548 4.668 4.120 -0.001 0.000 0.277 99 V C 0.965 177.075 176.094 0.027 0.000 1.399 99 V CA 0.215 62.532 62.300 0.029 0.000 1.034 99 V CB -0.366 31.474 31.823 0.028 0.000 0.824 99 V HN 0.890 nan 8.190 nan 0.000 0.439 100 G N 1.379 110.192 108.800 0.023 0.000 2.906 100 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.686 100 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.686 100 G C -0.126 174.782 174.900 0.015 0.000 1.170 100 G CA -0.317 44.798 45.100 0.025 0.000 0.775 100 G HN 0.545 nan 8.290 nan 0.000 0.630 101 L N 0.310 121.542 121.223 0.013 0.000 2.450 101 L HA 0.369 4.709 4.340 -0.001 0.000 0.224 101 L C 2.128 179.000 176.870 0.002 0.000 1.149 101 L CA 2.473 57.317 54.840 0.007 0.000 0.816 101 L CB -0.490 41.573 42.059 0.007 0.000 0.932 101 L HN 1.091 nan 8.230 nan 0.000 0.449 102 G N -0.998 107.802 108.800 -0.000 0.000 3.141 102 G HA2 0.346 4.306 3.960 -0.001 0.000 0.218 102 G HA3 0.346 4.306 3.960 -0.001 0.000 0.218 102 G C 1.070 175.960 174.900 -0.017 0.000 1.170 102 G CA 0.182 45.276 45.100 -0.011 0.000 0.769 102 G HN 0.431 nan 8.290 nan 0.000 0.546 103 L N -0.391 120.827 121.223 -0.009 0.000 3.017 103 L HA 0.100 4.440 4.340 -0.001 0.000 0.265 103 L C 2.900 179.773 176.870 0.005 0.000 1.128 103 L CA 0.904 55.739 54.840 -0.009 0.000 0.984 103 L CB -0.057 41.996 42.059 -0.010 0.000 1.464 103 L HN 0.206 nan 8.230 nan 0.000 0.556 104 T N -2.132 112.427 114.554 0.008 0.000 2.597 104 T HA -0.244 4.105 4.350 -0.001 0.000 0.267 104 T C 1.974 176.685 174.700 0.018 0.000 1.053 104 T CA 2.072 64.180 62.100 0.013 0.000 1.165 104 T CB -0.696 68.177 68.868 0.007 0.000 0.863 104 T HN 0.188 nan 8.240 nan 0.000 0.427 105 S N 1.449 117.157 115.700 0.012 0.000 2.359 105 S HA -0.190 4.279 4.470 -0.001 0.000 0.222 105 S C 2.083 176.699 174.600 0.028 0.000 1.038 105 S CA 1.784 59.993 58.200 0.015 0.000 1.051 105 S CB -0.638 62.567 63.200 0.008 0.000 0.944 105 S HN 0.781 nan 8.310 nan 0.000 0.433 106 E N 0.785 120.998 120.200 0.022 0.000 2.051 106 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 106 E C 2.146 178.790 176.600 0.074 0.000 0.991 106 E CA 0.844 57.262 56.400 0.030 0.000 0.799 106 E CB -0.218 29.478 29.700 -0.007 0.000 0.748 106 E HN 0.341 nan 8.360 nan 0.000 0.449 107 L N 0.950 122.211 121.223 0.065 0.000 2.012 107 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 107 L C 2.744 179.714 176.870 0.166 0.000 1.073 107 L CA 2.006 56.918 54.840 0.121 0.000 0.748 107 L CB -0.460 41.646 42.059 0.078 0.000 0.891 107 L HN 0.200 nan 8.230 nan 0.000 0.431 108 R N -0.919 119.636 120.500 0.091 0.000 2.075 108 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 108 R C 2.530 178.863 176.300 0.055 0.000 1.126 108 R CA 1.724 57.859 56.100 0.059 0.000 0.963 108 R CB -0.248 30.069 30.300 0.028 0.000 0.858 108 R HN 0.278 nan 8.270 nan 0.000 0.435 109 S N -0.425 115.319 115.700 0.074 0.000 2.382 109 S HA -0.174 4.296 4.470 -0.001 0.000 0.228 109 S C 1.472 176.129 174.600 0.094 0.000 1.027 109 S CA 1.273 59.512 58.200 0.065 0.000 0.991 109 S CB -0.353 62.886 63.200 0.065 0.000 0.823 109 S HN 0.634 nan 8.310 nan 0.000 0.469 110 W N 1.727 123.000 121.300 -0.045 0.000 2.409 110 W HA 0.078 4.738 4.660 -0.000 0.000 0.299 110 W C 1.632 178.110 176.519 -0.068 0.000 1.203 110 W CA 0.947 58.257 57.345 -0.059 0.000 1.298 110 W CB -0.537 28.876 29.460 -0.079 0.000 1.127 110 W HN 0.256 nan 8.180 nan 0.000 0.528 111 L N 0.635 121.704 121.223 -0.257 0.000 2.083 111 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 111 L C 2.261 178.922 176.870 -0.349 0.000 1.083 111 L CA 1.747 56.274 54.840 -0.522 0.000 0.752 111 L CB -0.785 41.144 42.059 -0.218 0.000 0.899 111 L HN 0.006 nan 8.230 nan 0.000 0.433 112 E N -0.643 119.447 120.200 -0.182 0.000 2.418 112 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 112 E C 1.976 178.497 176.600 -0.132 0.000 1.026 112 E CA 0.972 57.299 56.400 -0.122 0.000 0.862 112 E CB 0.086 29.750 29.700 -0.059 0.000 0.799 112 E HN 0.448 nan 8.360 nan 0.000 0.518 113 S N -0.216 115.372 115.700 -0.186 0.000 2.575 113 S HA 0.110 4.580 4.470 -0.001 0.000 0.215 113 S C 0.637 175.125 174.600 -0.186 0.000 0.966 113 S CA -0.316 57.799 58.200 -0.142 0.000 0.911 113 S CB 0.033 63.186 63.200 -0.079 0.000 0.780 113 S HN 0.006 nan 8.310 nan 0.000 0.514 114 L N 1.574 122.631 121.223 -0.278 0.000 2.375 114 L HA 0.522 4.861 4.340 -0.001 0.000 0.268 114 L C 0.268 177.062 176.870 -0.127 0.000 1.058 114 L CA -1.024 53.675 54.840 -0.235 0.000 0.803 114 L CB 0.638 42.472 42.059 -0.374 0.000 1.212 114 L HN 0.096 nan 8.230 nan 0.000 0.451 115 E N 1.870 122.024 120.200 -0.076 0.000 2.376 115 E HA 0.064 4.413 4.350 -0.001 0.000 0.266 115 E C -1.644 174.933 176.600 -0.038 0.000 1.009 115 E CA -1.501 54.873 56.400 -0.044 0.000 0.902 115 E CB 0.902 30.587 29.700 -0.024 0.000 0.972 115 E HN 0.313 nan 8.360 nan 0.000 0.439 116 P HA -0.307 nan 4.420 nan 0.000 0.221 116 P C 1.401 178.697 177.300 -0.005 0.000 1.107 116 P CA 1.510 64.598 63.100 -0.019 0.000 0.986 116 P CB 0.156 31.850 31.700 -0.010 0.000 0.774 117 R N -0.270 120.229 120.500 -0.002 0.000 2.115 117 R HA -0.205 4.135 4.340 -0.001 0.000 0.239 117 R C 2.171 178.470 176.300 -0.002 0.000 1.133 117 R CA 2.103 58.205 56.100 0.003 0.000 0.935 117 R CB -1.316 28.977 30.300 -0.011 0.000 0.853 117 R HN 0.077 nan 8.270 nan 0.000 0.433 118 K N 0.683 121.077 120.400 -0.010 0.000 2.113 118 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 118 K C 2.167 178.803 176.600 0.059 0.000 1.047 118 K CA 1.208 57.494 56.287 -0.002 0.000 0.928 118 K CB -0.567 31.953 32.500 0.034 0.000 0.716 118 K HN 0.181 nan 8.250 nan 0.000 0.446 119 L N -0.599 120.649 121.223 0.042 0.000 2.017 119 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 119 L C 2.184 179.097 176.870 0.071 0.000 1.073 119 L CA 1.478 56.349 54.840 0.052 0.000 0.745 119 L CB -0.543 41.495 42.059 -0.035 0.000 0.894 119 L HN 0.323 nan 8.230 nan 0.000 0.432 120 A N -0.202 122.642 122.820 0.041 0.000 1.903 120 A HA -0.314 4.005 4.320 -0.001 0.000 0.219 120 A C 2.011 179.633 177.584 0.063 0.000 1.191 120 A CA 2.193 54.256 52.037 0.044 0.000 0.638 120 A CB -0.705 18.332 19.000 0.061 0.000 0.823 120 A HN 0.569 nan 8.150 nan 0.000 0.451 121 E N -1.714 118.519 120.200 0.055 0.000 2.130 121 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 121 E C 1.796 178.346 176.600 -0.082 0.000 0.998 121 E CA 1.703 58.099 56.400 -0.008 0.000 0.806 121 E CB -0.291 29.290 29.700 -0.198 0.000 0.738 121 E HN 0.830 nan 8.360 nan 0.000 0.459 122 Y N 0.141 120.451 120.300 0.016 0.000 2.337 122 Y HA -0.025 4.525 4.550 -0.001 0.000 0.293 122 Y C 2.023 177.923 175.900 -0.001 0.000 1.123 122 Y CA 0.571 58.681 58.100 0.016 0.000 1.201 122 Y CB -0.054 38.416 38.460 0.016 0.000 1.011 122 Y HN -0.012 nan 8.280 nan 0.000 0.545 123 L N -0.783 120.522 121.223 0.136 0.000 2.201 123 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 123 L C 1.784 178.664 176.870 0.017 0.000 1.105 123 L CA 1.233 56.111 54.840 0.064 0.000 0.775 123 L CB -0.284 41.795 42.059 0.033 0.000 0.913 123 L HN 0.275 nan 8.230 nan 0.000 0.440 124 I N -1.320 119.245 120.570 -0.009 0.000 2.927 124 I HA 0.009 4.179 4.170 -0.001 0.000 0.268 124 I C 2.031 178.114 176.117 -0.057 0.000 1.153 124 I CA 0.757 62.018 61.300 -0.064 0.000 1.459 124 I CB -0.108 37.787 38.000 -0.175 0.000 1.149 124 I HN 0.154 nan 8.210 nan 0.000 0.443 125 G N 0.616 109.395 108.800 -0.034 0.000 3.371 125 G HA2 0.441 4.400 3.960 -0.001 0.000 0.248 125 G HA3 0.441 4.400 3.960 -0.001 0.000 0.248 125 G C 0.735 175.570 174.900 -0.108 0.000 1.161 125 G CA 0.305 45.355 45.100 -0.084 0.000 0.796 125 G HN 0.494 nan 8.290 nan 0.000 0.539 126 G N -1.169 107.602 108.800 -0.049 0.000 2.819 126 G HA2 0.024 3.983 3.960 -0.001 0.000 0.682 126 G HA3 0.024 3.983 3.960 -0.001 0.000 0.682 126 G C -0.741 174.215 174.900 0.092 0.000 1.481 126 G CA -0.343 44.715 45.100 -0.070 0.000 0.904 126 G HN 0.904 nan 8.290 nan 0.000 0.563 127 V N 1.192 121.170 119.914 0.106 0.000 2.525 127 V HA 0.764 4.884 4.120 -0.001 0.000 0.299 127 V C 0.777 176.961 176.094 0.150 0.000 1.034 127 V CA -0.009 62.403 62.300 0.187 0.000 0.863 127 V CB 1.164 33.092 31.823 0.175 0.000 0.999 127 V HN 2.036 nan 8.190 nan 0.000 0.423 128 A N 3.442 126.363 122.820 0.169 0.000 2.269 128 A HA 0.847 5.166 4.320 -0.001 0.000 0.319 128 A C 1.441 179.054 177.584 0.047 0.000 1.110 128 A CA 0.207 52.374 52.037 0.216 0.000 0.847 128 A CB 1.143 20.316 19.000 0.288 0.000 1.161 128 A HN 1.318 nan 8.150 nan 0.000 0.497 129 A N 0.232 123.076 122.820 0.040 0.000 1.917 129 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 129 A C 1.441 178.968 177.584 -0.096 0.000 1.182 129 A CA 2.168 54.179 52.037 -0.043 0.000 0.633 129 A CB -0.687 18.295 19.000 -0.030 0.000 0.819 129 A HN 0.819 nan 8.150 nan 0.000 0.448 130 D N 0.065 120.434 120.400 -0.052 0.000 2.264 130 D HA -0.110 4.530 4.640 -0.001 0.000 0.208 130 D C 0.734 176.962 176.300 -0.120 0.000 0.966 130 D CA 1.165 55.125 54.000 -0.066 0.000 0.864 130 D CB -0.337 40.458 40.800 -0.009 0.000 0.933 130 D HN 0.454 nan 8.370 nan 0.000 0.499 131 D N 0.501 120.807 120.400 -0.158 0.000 2.312 131 D HA 0.005 4.645 4.640 -0.001 0.000 0.211 131 D C 1.150 177.025 176.300 -0.708 0.000 0.964 131 D CA 0.236 54.077 54.000 -0.265 0.000 0.877 131 D CB 0.502 41.201 40.800 -0.169 0.000 0.924 131 D HN 0.248 nan 8.370 nan 0.000 0.515 132 L N 1.776 122.585 121.223 -0.689 0.000 2.456 132 L HA 0.247 4.587 4.340 -0.001 0.000 0.257 132 L C -1.791 174.770 176.870 -0.516 0.000 1.162 132 L CA -1.620 52.704 54.840 -0.861 0.000 0.808 132 L CB 0.350 42.076 42.059 -0.556 0.000 1.136 132 L HN -0.148 nan 8.230 nan 0.000 0.466 133 P HA 0.175 nan 4.420 nan 0.000 0.279 133 P C -0.984 176.215 177.300 -0.168 0.000 1.252 133 P CA -0.554 62.413 63.100 -0.223 0.000 0.811 133 P CB 0.891 32.506 31.700 -0.142 0.000 1.035 134 A N 1.894 124.648 122.820 -0.109 0.000 2.587 134 A HA 0.383 4.702 4.320 -0.001 0.000 0.235 134 A C 0.703 178.240 177.584 -0.079 0.000 1.044 134 A CA 1.018 53.005 52.037 -0.085 0.000 0.754 134 A CB -0.991 17.975 19.000 -0.057 0.000 0.968 134 A HN 0.789 nan 8.150 nan 0.000 0.509 135 S N 0.715 116.369 115.700 -0.077 0.000 2.655 135 S HA 0.396 4.866 4.470 -0.001 0.000 0.266 135 S C 0.187 174.747 174.600 -0.066 0.000 1.149 135 S CA -0.045 58.114 58.200 -0.068 0.000 0.818 135 S CB 0.421 63.576 63.200 -0.075 0.000 1.130 135 S HN 0.619 nan 8.310 nan 0.000 0.476 136 E N 0.562 120.726 120.200 -0.060 0.000 2.086 136 E HA 0.112 4.461 4.350 -0.001 0.000 0.190 136 E C 2.073 178.624 176.600 -0.082 0.000 0.975 136 E CA 0.815 57.177 56.400 -0.063 0.000 0.813 136 E CB -0.693 28.977 29.700 -0.050 0.000 0.768 136 E HN 0.742 nan 8.360 nan 0.000 0.457 137 G N 1.905 110.660 108.800 -0.076 0.000 2.514 137 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.217 137 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.217 137 G C 1.747 176.583 174.900 -0.106 0.000 1.198 137 G CA 1.357 46.407 45.100 -0.084 0.000 0.780 137 G HN 0.355 nan 8.290 nan 0.000 0.565 138 A N 1.075 123.833 122.820 -0.103 0.000 1.865 138 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 138 A C 2.201 179.720 177.584 -0.108 0.000 1.191 138 A CA 1.944 53.915 52.037 -0.110 0.000 0.623 138 A CB -0.841 18.085 19.000 -0.123 0.000 0.826 138 A HN 0.533 nan 8.150 nan 0.000 0.444 139 N N -0.363 118.279 118.700 -0.098 0.000 2.137 139 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 139 N C 1.681 177.117 175.510 -0.124 0.000 1.017 139 N CA 1.469 54.468 53.050 -0.086 0.000 0.859 139 N CB -0.373 38.075 38.487 -0.066 0.000 1.002 139 N HN 0.533 nan 8.380 nan 0.000 0.428 140 I N 1.082 121.544 120.570 -0.180 0.000 2.208 140 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 140 I C 2.282 178.103 176.117 -0.492 0.000 1.097 140 I CA 0.967 62.068 61.300 -0.331 0.000 1.363 140 I CB -0.141 37.636 38.000 -0.371 0.000 1.051 140 I HN 0.207 nan 8.210 nan 0.000 0.413 141 L N 0.465 121.499 121.223 -0.316 0.000 2.141 141 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 141 L C 2.579 179.403 176.870 -0.078 0.000 1.094 141 L CA 1.208 55.923 54.840 -0.208 0.000 0.763 141 L CB -0.279 41.723 42.059 -0.095 0.000 0.908 141 L HN 0.165 nan 8.230 nan 0.000 0.437 142 K N 0.063 120.419 120.400 -0.074 0.000 2.147 142 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 142 K C 1.950 178.569 176.600 0.031 0.000 1.049 142 K CA 1.886 58.160 56.287 -0.022 0.000 0.936 142 K CB -0.209 32.273 32.500 -0.030 0.000 0.722 142 K HN 0.517 nan 8.250 nan 0.000 0.446 143 M N -2.100 117.529 119.600 0.049 0.000 2.447 143 M HA 0.040 4.520 4.480 -0.001 0.000 0.264 143 M C 1.269 177.773 176.300 0.340 0.000 1.095 143 M CA 1.086 56.529 55.300 0.238 0.000 1.125 143 M CB -0.221 32.535 32.600 0.261 0.000 1.389 143 M HN -0.174 nan 8.290 nan 0.000 0.459 144 Y N 1.659 121.995 120.300 0.061 0.000 2.421 144 Y HA 0.019 4.568 4.550 -0.001 0.000 0.292 144 Y C 2.752 178.623 175.900 -0.049 0.000 1.136 144 Y CA 1.104 59.190 58.100 -0.025 0.000 1.255 144 Y CB -0.815 37.678 38.460 0.055 0.000 0.991 144 Y HN 0.441 nan 8.280 nan 0.000 0.552 145 R N 0.129 120.725 120.500 0.160 0.000 2.075 145 R HA -0.093 4.247 4.340 -0.001 0.000 0.220 145 R C 2.099 178.402 176.300 0.004 0.000 1.118 145 R CA 1.061 57.201 56.100 0.066 0.000 0.986 145 R CB -0.023 30.293 30.300 0.027 0.000 0.884 145 R HN 0.037 nan 8.270 nan 0.000 0.439 146 E N 0.342 120.538 120.200 -0.006 0.000 2.013 146 E HA -0.220 4.130 4.350 -0.001 0.000 0.202 146 E C 1.582 178.063 176.600 -0.198 0.000 1.018 146 E CA 2.071 58.381 56.400 -0.150 0.000 0.834 146 E CB -0.520 29.050 29.700 -0.217 0.000 0.770 146 E HN 0.471 nan 8.360 nan 0.000 0.459 147 Y N -0.763 119.525 120.300 -0.020 0.000 2.519 147 Y HA 0.166 4.716 4.550 -0.001 0.000 0.287 147 Y C 1.722 177.569 175.900 -0.088 0.000 1.128 147 Y CA 0.539 58.615 58.100 -0.040 0.000 1.282 147 Y CB 0.323 38.769 38.460 -0.023 0.000 1.027 147 Y HN 0.039 nan 8.280 nan 0.000 0.551 148 L N -2.115 119.099 121.223 -0.015 0.000 2.920 148 L HA 0.392 4.731 4.340 -0.001 0.000 0.257 148 L C 1.493 178.294 176.870 -0.116 0.000 1.150 148 L CA 0.504 55.248 54.840 -0.160 0.000 0.959 148 L CB 0.571 42.336 42.059 -0.490 0.000 1.321 148 L HN 0.229 nan 8.230 nan 0.000 0.555 149 G N -0.175 108.595 108.800 -0.050 0.000 2.159 149 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.256 149 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.256 149 G C 0.223 175.171 174.900 0.080 0.000 0.977 149 G CA -0.035 45.066 45.100 0.002 0.000 0.652 149 G HN 0.493 nan 8.290 nan 0.000 0.531 150 H N 0.507 119.572 119.070 -0.009 0.000 2.852 150 H HA 0.363 4.919 4.556 -0.001 0.000 0.362 150 H C 1.077 176.367 175.328 -0.063 0.000 1.122 150 H CA 0.350 56.390 56.048 -0.014 0.000 1.419 150 H CB 0.757 30.550 29.762 0.052 0.000 1.401 150 H HN 0.250 nan 8.280 nan 0.000 0.609 151 S N 0.604 116.301 115.700 -0.004 0.000 2.568 151 S HA -0.044 4.425 4.470 -0.001 0.000 0.282 151 S C 1.000 175.494 174.600 -0.177 0.000 1.338 151 S CA -0.131 57.949 58.200 -0.199 0.000 1.045 151 S CB 0.408 63.479 63.200 -0.216 0.000 0.873 151 S HN 0.724 nan 8.310 nan 0.000 0.516 152 S N 3.625 119.101 115.700 -0.373 0.000 2.575 152 S HA 0.360 4.829 4.470 -0.001 0.000 0.237 152 S C -0.516 174.077 174.600 -0.012 0.000 0.975 152 S CA -0.614 57.487 58.200 -0.165 0.000 0.960 152 S CB -0.311 62.815 63.200 -0.123 0.000 0.822 152 S HN 0.443 nan 8.310 nan 0.000 0.472 153 F N 1.648 121.615 119.950 0.029 0.000 2.410 153 F HA 0.552 5.078 4.527 -0.001 0.000 0.349 153 F C 1.007 176.821 175.800 0.023 0.000 1.117 153 F CA -2.081 55.935 58.000 0.026 0.000 1.104 153 F CB 0.923 39.939 39.000 0.027 0.000 1.122 153 F HN 0.014 nan 8.300 nan 0.000 0.483 154 L N 2.270 123.621 121.223 0.213 0.000 2.102 154 L HA 0.122 4.461 4.340 -0.001 0.000 0.202 154 L C 0.412 177.354 176.870 0.120 0.000 1.076 154 L CA 0.892 55.804 54.840 0.121 0.000 0.761 154 L CB -0.033 42.071 42.059 0.075 0.000 0.921 154 L HN 0.321 nan 8.230 nan 0.000 0.444 155 L N 2.133 123.429 121.223 0.121 0.000 2.295 155 L HA 0.361 4.700 4.340 -0.001 0.000 0.281 155 L C -2.267 174.627 176.870 0.039 0.000 1.018 155 L CA -1.921 52.968 54.840 0.080 0.000 0.841 155 L CB 1.311 43.416 42.059 0.077 0.000 1.218 155 L HN -0.134 nan 8.230 nan 0.000 0.424 156 P HA 0.134 nan 4.420 nan 0.000 0.269 156 P C -2.584 174.623 177.300 -0.154 0.000 1.209 156 P CA -1.057 62.021 63.100 -0.037 0.000 0.776 156 P CB 0.141 31.882 31.700 0.069 0.000 0.876 157 P HA 0.176 nan 4.420 nan 0.000 0.273 157 P C -0.333 176.869 177.300 -0.164 0.000 1.250 157 P CA 0.121 63.057 63.100 -0.272 0.000 0.793 157 P CB 0.605 32.073 31.700 -0.387 0.000 1.011 158 L N 1.148 122.274 121.223 -0.161 0.000 2.625 158 L HA 0.238 4.577 4.340 -0.001 0.000 0.255 158 L C -1.378 175.379 176.870 -0.188 0.000 1.493 158 L CA -1.355 53.418 54.840 -0.111 0.000 0.796 158 L CB 1.449 43.474 42.059 -0.058 0.000 1.064 158 L HN 0.212 nan 8.230 nan 0.000 0.516 159 P HA -0.178 nan 4.420 nan 0.000 0.221 159 P C 0.553 177.676 177.300 -0.294 0.000 1.145 159 P CA 1.245 63.879 63.100 -0.777 0.000 0.795 159 P CB 0.244 31.176 31.700 -1.280 0.000 0.775 160 N N -0.213 118.528 118.700 0.069 0.000 2.571 160 N HA -0.042 4.697 4.740 -0.001 0.000 0.189 160 N C 1.524 177.157 175.510 0.205 0.000 1.154 160 N CA 1.266 54.528 53.050 0.353 0.000 0.907 160 N CB -0.494 38.244 38.487 0.419 0.000 0.977 160 N HN 0.363 nan 8.380 nan 0.000 0.449 161 T N -1.058 113.524 114.554 0.047 0.000 2.803 161 T HA -0.249 4.100 4.350 -0.001 0.000 0.269 161 T C 1.797 176.488 174.700 -0.014 0.000 1.052 161 T CA 0.959 63.066 62.100 0.011 0.000 1.136 161 T CB -0.279 68.551 68.868 -0.063 0.000 0.864 161 T HN 0.245 nan 8.240 nan 0.000 0.467 162 Q N 0.702 120.444 119.800 -0.097 0.000 2.242 162 Q HA -0.152 4.187 4.340 -0.001 0.000 0.211 162 Q C -0.206 175.581 176.000 -0.354 0.000 0.992 162 Q CA 1.227 56.849 55.803 -0.301 0.000 0.889 162 Q CB -0.365 28.085 28.738 -0.478 0.000 0.913 162 Q HN 0.682 nan 8.270 nan 0.000 0.422 163 F N 1.043 121.104 119.950 0.184 0.000 2.467 163 F HA 0.197 4.723 4.527 -0.001 0.000 0.349 163 F C 1.294 177.174 175.800 0.134 0.000 1.182 163 F CA -0.065 58.033 58.000 0.164 0.000 1.279 163 F CB 0.411 39.509 39.000 0.162 0.000 1.626 163 F HN -0.012 nan 8.300 nan 0.000 0.596 164 T N -2.532 112.149 114.554 0.212 0.000 2.946 164 T HA -0.273 4.077 4.350 -0.001 0.000 0.271 164 T C 2.101 176.909 174.700 0.180 0.000 1.104 164 T CA 1.236 63.433 62.100 0.162 0.000 1.114 164 T CB -0.238 68.711 68.868 0.136 0.000 0.867 164 T HN 0.462 nan 8.240 nan 0.000 0.513 165 R N 1.523 122.147 120.500 0.208 0.000 2.115 165 R HA -0.094 4.246 4.340 -0.001 0.000 0.230 165 R C 1.644 178.042 176.300 0.163 0.000 1.111 165 R CA 1.582 57.781 56.100 0.166 0.000 0.976 165 R CB -0.374 30.014 30.300 0.146 0.000 0.870 165 R HN 0.311 nan 8.270 nan 0.000 0.445 166 D N -0.521 119.991 120.400 0.187 0.000 2.078 166 D HA -0.126 4.514 4.640 -0.001 0.000 0.193 166 D C 1.716 178.094 176.300 0.130 0.000 0.990 166 D CA 1.924 56.019 54.000 0.158 0.000 0.827 166 D CB -0.687 40.225 40.800 0.186 0.000 0.975 166 D HN 0.168 nan 8.370 nan 0.000 0.451 167 T N -0.114 114.517 114.554 0.128 0.000 2.720 167 T HA -0.070 4.280 4.350 -0.001 0.000 0.268 167 T C 1.141 175.892 174.700 0.085 0.000 1.037 167 T CA 1.708 63.867 62.100 0.097 0.000 1.144 167 T CB -0.092 68.819 68.868 0.072 0.000 0.864 167 T HN 0.394 nan 8.240 nan 0.000 0.444 168 T N -1.820 112.796 114.554 0.104 0.000 2.883 168 T HA 0.637 4.987 4.350 -0.001 0.000 0.296 168 T C -1.272 173.471 174.700 0.071 0.000 1.117 168 T CA -1.061 61.094 62.100 0.091 0.000 1.006 168 T CB 1.849 70.832 68.868 0.191 0.000 1.191 168 T HN 0.127 nan 8.240 nan 0.000 0.508 169 C N 1.042 120.309 119.300 -0.056 0.000 2.642 169 C HA 0.569 5.028 4.460 -0.001 0.000 0.344 169 C C -1.269 173.612 174.990 -0.182 0.000 1.110 169 C CA -1.132 57.877 59.018 -0.014 0.000 1.298 169 C CB 0.165 27.921 27.740 0.026 0.000 1.827 169 C HN 0.956 nan 8.230 nan 0.000 0.467 170 W N 3.485 124.780 121.300 -0.008 0.000 2.331 170 W HA 0.673 5.333 4.660 -0.001 0.000 0.306 170 W C -0.088 176.414 176.519 -0.029 0.000 1.162 170 W CA -0.618 56.706 57.345 -0.035 0.000 1.232 170 W CB 0.429 29.824 29.460 -0.107 0.000 1.235 170 W HN 0.421 nan 8.180 nan 0.000 0.479 171 I N 6.217 126.898 120.570 0.185 0.000 2.437 171 I HA 0.247 4.417 4.170 -0.001 0.000 0.279 171 I C -0.371 175.878 176.117 0.221 0.000 1.028 171 I CA -0.904 60.407 61.300 0.019 0.000 1.142 171 I CB -0.094 37.898 38.000 -0.013 0.000 1.266 171 I HN 0.572 nan 8.210 nan 0.000 0.461 172 Y N 3.504 123.928 120.300 0.205 0.000 2.903 172 Y HA -0.359 4.191 4.550 -0.001 0.000 0.466 172 Y C 2.067 178.171 175.900 0.339 0.000 1.201 172 Y CA 1.011 59.236 58.100 0.209 0.000 2.493 172 Y CB -1.272 37.394 38.460 0.343 0.000 1.237 172 Y HN 0.629 nan 8.280 nan 0.000 0.633 173 G N 0.989 110.207 108.800 0.696 0.000 2.894 173 G HA2 0.336 4.295 3.960 -0.001 0.000 0.203 173 G HA3 0.336 4.295 3.960 -0.001 0.000 0.203 173 G C 0.343 175.425 174.900 0.303 0.000 1.173 173 G CA 1.030 46.438 45.100 0.514 0.000 0.854 173 G HN 1.014 nan 8.290 nan 0.000 0.510 174 G N -2.341 106.638 108.800 0.298 0.000 2.749 174 G HA2 0.566 4.526 3.960 -0.001 0.000 0.300 174 G HA3 0.566 4.526 3.960 -0.001 0.000 0.300 174 G C -1.843 172.817 174.900 -0.401 0.000 1.352 174 G CA -0.116 44.730 45.100 -0.423 0.000 0.789 174 G HN 0.602 nan 8.290 nan 0.000 0.509 175 V N -0.434 119.027 119.914 -0.755 0.000 3.049 175 V HA 0.846 4.965 4.120 -0.001 0.000 0.309 175 V C -0.312 175.568 176.094 -0.356 0.000 1.148 175 V CA 0.023 61.787 62.300 -0.893 0.000 0.990 175 V CB 2.339 32.930 31.823 -2.054 0.000 1.039 175 V HN 1.404 nan 8.190 nan 0.000 0.430 176 T N 3.541 117.980 114.554 -0.192 0.000 2.895 176 T HA 0.686 5.035 4.350 -0.001 0.000 0.283 176 T C -0.522 174.157 174.700 -0.036 0.000 1.014 176 T CA -0.647 61.464 62.100 0.018 0.000 1.037 176 T CB 1.367 70.321 68.868 0.144 0.000 1.006 176 T HN 0.584 nan 8.240 nan 0.000 0.468 177 L N 3.064 124.290 121.223 0.005 0.000 2.360 177 L HA 0.362 4.702 4.340 -0.001 0.000 0.265 177 L C -0.186 176.683 176.870 -0.002 0.000 1.066 177 L CA -1.054 53.793 54.840 0.012 0.000 0.929 177 L CB -0.169 41.903 42.059 0.021 0.000 1.306 177 L HN 0.594 nan 8.230 nan 0.000 0.434 178 N N 3.405 122.126 118.700 0.035 0.000 2.447 178 N HA 0.115 4.855 4.740 -0.001 0.000 0.263 178 N C -2.412 173.090 175.510 -0.013 0.000 1.226 178 N CA -1.262 51.812 53.050 0.040 0.000 0.906 178 N CB 0.268 38.794 38.487 0.066 0.000 1.060 178 N HN 0.207 nan 8.380 nan 0.000 0.468 179 P HA 0.169 nan 4.420 nan 0.000 0.279 179 P C -0.107 177.196 177.300 0.004 0.000 1.318 179 P CA -0.115 62.912 63.100 -0.120 0.000 0.819 179 P CB 0.449 31.959 31.700 -0.317 0.000 0.927 180 M N 3.459 123.084 119.600 0.042 0.000 2.217 180 M HA 0.071 4.550 4.480 -0.001 0.000 0.354 180 M C 1.322 177.661 176.300 0.065 0.000 1.225 180 M CA -0.171 55.178 55.300 0.083 0.000 1.137 180 M CB -0.015 32.658 32.600 0.121 0.000 1.576 180 M HN 0.432 nan 8.290 nan 0.000 0.461 181 Y N 3.635 123.887 120.300 -0.080 0.000 2.014 181 Y HA -0.192 4.357 4.550 -0.001 0.000 0.272 181 Y C 0.004 175.766 175.900 -0.230 0.000 1.164 181 Y CA 1.860 59.819 58.100 -0.234 0.000 1.114 181 Y CB -0.103 38.094 38.460 -0.439 0.000 0.961 181 Y HN 0.622 nan 8.280 nan 0.000 0.489 182 W N 2.215 123.568 121.300 0.089 0.000 2.485 182 W HA 0.237 4.897 4.660 -0.000 0.000 0.315 182 W C -1.498 175.015 176.519 -0.011 0.000 1.304 182 W CA -2.035 55.308 57.345 -0.003 0.000 1.345 182 W CB 0.116 29.641 29.460 0.110 0.000 1.368 182 W HN 0.073 nan 8.180 nan 0.000 0.497 183 P HA -0.338 nan 4.420 nan 0.000 0.218 183 P C 1.513 178.882 177.300 0.116 0.000 1.150 183 P CA 2.627 65.786 63.100 0.098 0.000 0.841 183 P CB 0.134 31.870 31.700 0.060 0.000 0.784 184 A N -0.722 122.186 122.820 0.146 0.000 2.121 184 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 184 A C 2.075 179.727 177.584 0.114 0.000 1.154 184 A CA 1.032 53.133 52.037 0.108 0.000 0.679 184 A CB -0.778 18.276 19.000 0.090 0.000 0.795 184 A HN 0.134 nan 8.150 nan 0.000 0.458 185 R N -0.709 119.889 120.500 0.162 0.000 2.310 185 R HA 0.091 4.431 4.340 -0.001 0.000 0.202 185 R C 1.469 177.838 176.300 0.115 0.000 0.933 185 R CA 0.154 56.346 56.100 0.153 0.000 1.054 185 R CB -0.034 30.399 30.300 0.222 0.000 0.985 185 R HN 0.478 nan 8.270 nan 0.000 0.489 186 R N 0.253 120.812 120.500 0.098 0.000 2.316 186 R HA -0.024 4.316 4.340 -0.001 0.000 0.202 186 R C 1.590 177.926 176.300 0.061 0.000 1.029 186 R CA 0.480 56.625 56.100 0.076 0.000 1.018 186 R CB 0.123 30.463 30.300 0.068 0.000 0.888 186 R HN 0.149 nan 8.270 nan 0.000 0.471 187 Q N 0.864 120.698 119.800 0.056 0.000 2.230 187 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 187 Q C 1.543 177.565 176.000 0.037 0.000 0.963 187 Q CA 1.266 57.093 55.803 0.040 0.000 0.866 187 Q CB 0.151 28.908 28.738 0.032 0.000 0.931 187 Q HN 0.528 nan 8.270 nan 0.000 0.452 188 E N 0.115 120.340 120.200 0.041 0.000 2.051 188 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 188 E C 1.971 178.583 176.600 0.020 0.000 0.991 188 E CA 1.554 57.970 56.400 0.026 0.000 0.799 188 E CB -0.147 29.582 29.700 0.047 0.000 0.748 188 E HN 0.265 nan 8.360 nan 0.000 0.449 189 T N 2.089 116.668 114.554 0.041 0.000 2.759 189 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 189 T C 1.866 176.605 174.700 0.066 0.000 1.042 189 T CA 0.941 63.065 62.100 0.040 0.000 1.140 189 T CB -0.288 68.614 68.868 0.056 0.000 0.864 189 T HN 0.026 nan 8.240 nan 0.000 0.455 190 L N 1.187 122.460 121.223 0.084 0.000 1.971 190 L HA -0.088 4.251 4.340 -0.001 0.000 0.215 190 L C 2.179 179.161 176.870 0.186 0.000 1.072 190 L CA 1.766 56.691 54.840 0.141 0.000 0.758 190 L CB -0.752 41.352 42.059 0.076 0.000 0.889 190 L HN 0.263 nan 8.230 nan 0.000 0.433 191 L N -1.521 119.755 121.223 0.087 0.000 2.046 191 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 191 L C 2.290 179.124 176.870 -0.061 0.000 1.077 191 L CA 1.739 56.604 54.840 0.043 0.000 0.747 191 L CB -1.356 40.697 42.059 -0.011 0.000 0.896 191 L HN 0.255 nan 8.230 nan 0.000 0.432 192 T N -1.359 113.106 114.554 -0.149 0.000 2.915 192 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 192 T C 1.904 176.304 174.700 -0.501 0.000 1.071 192 T CA 1.610 63.462 62.100 -0.413 0.000 1.132 192 T CB -0.238 68.357 68.868 -0.455 0.000 0.878 192 T HN 0.348 nan 8.240 nan 0.000 0.479 193 T N 1.814 116.281 114.554 -0.144 0.000 2.857 193 T HA 0.082 4.432 4.350 -0.001 0.000 0.266 193 T C 2.454 177.118 174.700 -0.061 0.000 1.048 193 T CA 0.917 63.013 62.100 -0.007 0.000 1.139 193 T CB -0.406 68.585 68.868 0.205 0.000 0.874 193 T HN 0.430 nan 8.240 nan 0.000 0.455 194 A N 1.262 124.098 122.820 0.026 0.000 1.902 194 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 194 A C 2.245 179.895 177.584 0.110 0.000 1.181 194 A CA 1.215 53.284 52.037 0.054 0.000 0.623 194 A CB -0.773 18.362 19.000 0.225 0.000 0.818 194 A HN 0.503 nan 8.150 nan 0.000 0.443 195 I N -1.759 118.797 120.570 -0.023 0.000 2.142 195 I HA -0.266 3.904 4.170 -0.001 0.000 0.240 195 I C 2.278 178.410 176.117 0.026 0.000 1.078 195 I CA 1.352 62.643 61.300 -0.016 0.000 1.343 195 I CB -0.436 37.418 38.000 -0.243 0.000 1.046 195 I HN 0.365 nan 8.210 nan 0.000 0.405 196 Y N 0.782 120.914 120.300 -0.281 0.000 2.333 196 Y HA -0.194 4.356 4.550 -0.001 0.000 0.290 196 Y C 2.465 178.355 175.900 -0.015 0.000 1.144 196 Y CA 0.948 58.842 58.100 -0.344 0.000 1.228 196 Y CB -0.723 37.535 38.460 -0.337 0.000 0.985 196 Y HN 0.191 nan 8.280 nan 0.000 0.542 197 K N -1.241 119.151 120.400 -0.012 0.000 2.211 197 K HA -0.007 4.312 4.320 -0.001 0.000 0.201 197 K C 1.062 177.339 176.600 -0.538 0.000 1.052 197 K CA 0.844 56.918 56.287 -0.354 0.000 0.973 197 K CB -0.035 31.990 32.500 -0.792 0.000 0.766 197 K HN 0.172 nan 8.250 nan 0.000 0.466 198 F N -0.435 119.503 119.950 -0.021 0.000 2.592 198 F HA 0.149 4.676 4.527 -0.001 0.000 0.280 198 F C 1.199 177.075 175.800 0.127 0.000 1.083 198 F CA -0.343 57.664 58.000 0.011 0.000 1.365 198 F CB -0.194 38.770 39.000 -0.059 0.000 1.100 198 F HN 0.023 nan 8.300 nan 0.000 0.633 199 H N 3.174 122.425 119.070 0.301 0.000 2.897 199 H HA 0.022 4.577 4.556 -0.001 0.000 0.347 199 H C -1.879 173.601 175.328 0.253 0.000 1.068 199 H CA -1.037 55.179 56.048 0.280 0.000 1.426 199 H CB 1.406 31.382 29.762 0.357 0.000 1.410 199 H HN -0.074 nan 8.280 nan 0.000 0.597 200 P HA -0.152 nan 4.420 nan 0.000 0.217 200 P C 1.113 178.476 177.300 0.105 0.000 1.148 200 P CA 1.638 64.727 63.100 -0.019 0.000 0.828 200 P CB 0.162 31.754 31.700 -0.180 0.000 0.783 201 E N -2.438 117.949 120.200 0.311 0.000 2.347 201 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 201 E C 0.905 177.330 176.600 -0.292 0.000 1.008 201 E CA 0.824 57.211 56.400 -0.021 0.000 0.852 201 E CB -0.175 29.431 29.700 -0.156 0.000 0.783 201 E HN 0.238 nan 8.360 nan 0.000 0.505 202 F N -1.115 119.002 119.950 0.279 0.000 2.549 202 F HA 0.339 4.866 4.527 -0.001 0.000 0.275 202 F C 2.126 178.099 175.800 0.288 0.000 0.990 202 F CA 0.327 58.514 58.000 0.311 0.000 1.274 202 F CB -0.693 38.514 39.000 0.344 0.000 1.064 202 F HN -0.023 nan 8.300 nan 0.000 0.715 203 A N 0.815 123.854 122.820 0.366 0.000 1.971 203 A HA -0.260 4.060 4.320 -0.001 0.000 0.222 203 A C 1.956 179.587 177.584 0.078 0.000 1.182 203 A CA 2.527 54.655 52.037 0.153 0.000 0.649 203 A CB -0.801 18.255 19.000 0.094 0.000 0.818 203 A HN 0.441 nan 8.150 nan 0.000 0.458 204 N N -0.338 118.413 118.700 0.086 0.000 2.387 204 N HA 0.161 4.901 4.740 -0.001 0.000 0.176 204 N C 1.069 176.603 175.510 0.040 0.000 1.022 204 N CA 0.783 53.853 53.050 0.034 0.000 0.883 204 N CB -0.643 37.855 38.487 0.019 0.000 1.019 204 N HN 0.484 nan 8.380 nan 0.000 0.435 205 A N 1.573 124.451 122.820 0.097 0.000 2.614 205 A HA -0.080 4.240 4.320 -0.001 0.000 0.231 205 A C 0.253 177.910 177.584 0.123 0.000 1.076 205 A CA 0.560 52.677 52.037 0.132 0.000 0.767 205 A CB 0.088 19.215 19.000 0.211 0.000 1.012 205 A HN 0.230 nan 8.150 nan 0.000 0.512 206 E N -0.305 119.971 120.200 0.127 0.000 2.166 206 E HA 0.608 4.958 4.350 -0.001 0.000 0.275 206 E C -1.153 175.560 176.600 0.188 0.000 0.941 206 E CA -0.093 56.325 56.400 0.031 0.000 0.784 206 E CB 1.361 31.071 29.700 0.016 0.000 1.115 206 E HN 0.594 nan 8.360 nan 0.000 0.399 207 F N -0.460 119.500 119.950 0.017 0.000 2.793 207 F HA 0.421 4.948 4.527 -0.001 0.000 0.316 207 F C -1.206 174.482 175.800 -0.187 0.000 1.147 207 F CA -1.264 56.734 58.000 -0.003 0.000 0.930 207 F CB 0.876 39.997 39.000 0.202 0.000 1.277 207 F HN 0.161 nan 8.300 nan 0.000 0.443 208 E N 1.306 121.383 120.200 -0.206 0.000 2.248 208 E HA 0.653 5.002 4.350 -0.001 0.000 0.272 208 E C -1.184 175.053 176.600 -0.605 0.000 1.008 208 E CA -0.670 55.379 56.400 -0.585 0.000 0.856 208 E CB 1.599 30.619 29.700 -1.134 0.000 1.120 208 E HN 0.671 nan 8.360 nan 0.000 0.397 209 I N 4.321 124.632 120.570 -0.432 0.000 2.337 209 I HA 0.148 4.317 4.170 -0.001 0.000 0.285 209 I C 0.039 176.076 176.117 -0.135 0.000 1.041 209 I CA -0.316 60.824 61.300 -0.267 0.000 1.199 209 I CB 0.562 38.496 38.000 -0.110 0.000 1.370 209 I HN 0.720 nan 8.210 nan 0.000 0.470 210 W N 5.193 126.508 121.300 0.025 0.000 2.476 210 W HA -0.040 4.620 4.660 -0.001 0.000 0.281 210 W C 0.469 177.075 176.519 0.146 0.000 1.230 210 W CA -0.029 57.355 57.345 0.065 0.000 1.287 210 W CB 0.214 29.701 29.460 0.045 0.000 1.108 210 W HN 0.408 nan 8.180 nan 0.000 0.567 211 Y N -0.571 119.838 120.300 0.181 0.000 2.620 211 Y HA 0.485 5.035 4.550 -0.001 0.000 0.331 211 Y C 0.021 175.954 175.900 0.055 0.000 1.173 211 Y CA -0.764 57.399 58.100 0.104 0.000 1.076 211 Y CB 0.766 39.270 38.460 0.074 0.000 1.336 211 Y HN 0.052 nan 8.280 nan 0.000 0.459 212 G N 3.600 111.978 108.800 -0.705 0.000 2.650 212 G HA2 0.337 4.297 3.960 -0.001 0.000 0.686 212 G HA3 0.337 4.297 3.960 -0.001 0.000 0.686 212 G C -2.005 172.843 174.900 -0.087 0.000 1.205 212 G CA -0.323 44.525 45.100 -0.420 0.000 0.781 212 G HN 1.059 nan 8.290 nan 0.000 0.648 213 D N 1.441 121.897 120.400 0.094 0.000 2.301 213 D HA 0.333 4.973 4.640 -0.001 0.000 0.203 213 D C -1.539 174.869 176.300 0.179 0.000 1.300 213 D CA -0.749 53.326 54.000 0.125 0.000 0.899 213 D CB 1.775 42.607 40.800 0.053 0.000 1.597 213 D HN 0.178 nan 8.370 nan 0.000 0.538 214 P HA -0.015 nan 4.420 nan 0.000 0.236 214 P C 0.380 177.702 177.300 0.036 0.000 1.172 214 P CA 0.495 63.667 63.100 0.120 0.000 0.759 214 P CB 0.721 32.514 31.700 0.155 0.000 0.843 215 D N -0.347 120.066 120.400 0.022 0.000 2.197 215 D HA -0.007 4.633 4.640 -0.001 0.000 0.212 215 D C 1.174 177.425 176.300 -0.082 0.000 0.963 215 D CA 0.596 54.570 54.000 -0.042 0.000 0.864 215 D CB -0.092 40.693 40.800 -0.026 0.000 1.009 215 D HN 0.177 nan 8.370 nan 0.000 0.479 216 K N 0.812 121.125 120.400 -0.145 0.000 2.159 216 K HA -0.069 4.251 4.320 -0.001 0.000 0.242 216 K C 0.622 177.048 176.600 -0.290 0.000 1.043 216 K CA 0.271 56.382 56.287 -0.294 0.000 0.856 216 K CB 0.844 33.017 32.500 -0.544 0.000 1.072 216 K HN -0.178 nan 8.250 nan 0.000 0.514 217 D N -1.427 118.794 120.400 -0.298 0.000 2.394 217 D HA -0.017 4.623 4.640 -0.001 0.000 0.226 217 D C 0.119 176.407 176.300 -0.021 0.000 0.990 217 D CA 0.981 54.908 54.000 -0.121 0.000 0.902 217 D CB 0.344 41.103 40.800 -0.068 0.000 1.038 217 D HN 0.685 nan 8.370 nan 0.000 0.499 218 H N -1.463 117.599 119.070 -0.014 0.000 4.515 218 H HA -0.194 4.362 4.556 -0.001 0.000 0.114 218 H C 1.483 176.820 175.328 0.015 0.000 0.658 218 H CA 1.325 57.378 56.048 0.008 0.000 1.231 218 H CB -1.628 28.141 29.762 0.013 0.000 0.647 218 H HN 0.397 nan 8.280 nan 0.000 0.590 219 G N 0.293 109.150 108.800 0.094 0.000 2.665 219 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.326 219 G HA3 -0.445 3.515 3.960 -0.001 0.000 0.326 219 G C 1.120 176.042 174.900 0.037 0.000 1.231 219 G CA 2.063 47.189 45.100 0.043 0.000 0.992 219 G HN 0.708 nan 8.290 nan 0.000 0.549 220 S N 0.588 116.305 115.700 0.029 0.000 2.650 220 S HA 0.402 4.871 4.470 -0.001 0.000 0.219 220 S C 0.806 175.428 174.600 0.037 0.000 0.960 220 S CA 0.811 59.021 58.200 0.016 0.000 0.925 220 S CB 0.369 63.572 63.200 0.003 0.000 0.775 220 S HN 0.666 nan 8.310 nan 0.000 0.525 221 S N 3.467 119.214 115.700 0.079 0.000 2.400 221 S HA 0.403 4.872 4.470 -0.001 0.000 0.295 221 S C 0.413 175.066 174.600 0.088 0.000 1.113 221 S CA -0.619 57.641 58.200 0.100 0.000 1.064 221 S CB 0.422 63.753 63.200 0.218 0.000 0.990 221 S HN 0.602 nan 8.310 nan 0.000 0.502 222 T N 1.500 116.084 114.554 0.050 0.000 2.907 222 T HA 0.776 5.126 4.350 -0.001 0.000 0.292 222 T C -0.902 173.811 174.700 0.022 0.000 1.043 222 T CA -0.922 61.208 62.100 0.050 0.000 1.003 222 T CB 1.557 70.481 68.868 0.093 0.000 1.084 222 T HN 0.382 nan 8.240 nan 0.000 0.483 223 L N 0.920 122.162 121.223 0.031 0.000 2.513 223 L HA 0.570 4.910 4.340 -0.001 0.000 0.261 223 L C -1.553 175.335 176.870 0.030 0.000 0.945 223 L CA -0.387 54.457 54.840 0.007 0.000 0.848 223 L CB 2.177 44.239 42.059 0.004 0.000 1.334 223 L HN 0.986 nan 8.230 nan 0.000 0.407 224 E N 2.230 122.442 120.200 0.020 0.000 2.248 224 E HA 0.362 4.712 4.350 -0.001 0.000 0.267 224 E C 0.528 177.161 176.600 0.055 0.000 0.877 224 E CA -0.205 56.223 56.400 0.045 0.000 0.759 224 E CB 2.332 32.054 29.700 0.037 0.000 1.182 224 E HN 0.864 nan 8.360 nan 0.000 0.418 225 G N 2.582 111.431 108.800 0.082 0.000 2.529 225 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.219 225 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.219 225 G C 1.311 176.284 174.900 0.122 0.000 1.177 225 G CA 1.080 46.239 45.100 0.100 0.000 0.773 225 G HN 0.668 nan 8.290 nan 0.000 0.573 226 G N 0.180 109.057 108.800 0.127 0.000 2.532 226 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.222 226 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.222 226 G C 1.421 176.401 174.900 0.133 0.000 1.102 226 G CA 1.325 46.519 45.100 0.156 0.000 0.742 226 G HN 0.412 nan 8.290 nan 0.000 0.577 227 D N -0.449 120.003 120.400 0.086 0.000 2.289 227 D HA 0.044 4.684 4.640 -0.001 0.000 0.207 227 D C 1.002 177.350 176.300 0.079 0.000 0.966 227 D CA 0.229 54.266 54.000 0.061 0.000 0.868 227 D CB 0.450 41.255 40.800 0.009 0.000 0.943 227 D HN 0.127 nan 8.370 nan 0.000 0.514 228 V N 1.770 121.738 119.914 0.090 0.000 2.509 228 V HA 0.363 4.483 4.120 -0.001 0.000 0.284 228 V C 0.244 176.413 176.094 0.125 0.000 1.047 228 V CA -0.058 62.290 62.300 0.080 0.000 0.952 228 V CB 1.561 33.411 31.823 0.045 0.000 0.988 228 V HN -0.035 nan 8.190 nan 0.000 0.469 229 M N 6.009 125.673 119.600 0.107 0.000 2.238 229 M HA 0.355 4.835 4.480 -0.001 0.000 0.278 229 M C -2.979 173.337 176.300 0.028 0.000 1.040 229 M CA -1.402 53.971 55.300 0.121 0.000 0.969 229 M CB 2.950 35.686 32.600 0.227 0.000 1.694 229 M HN 0.243 nan 8.290 nan 0.000 0.472 230 P HA 0.148 nan 4.420 nan 0.000 0.263 230 P C 0.750 178.013 177.300 -0.062 0.000 1.601 230 P CA 0.197 63.168 63.100 -0.215 0.000 1.161 230 P CB -0.364 31.072 31.700 -0.441 0.000 1.730 231 I N -0.272 120.296 120.570 -0.003 0.000 3.444 231 I HA 0.237 4.407 4.170 -0.001 0.000 0.287 231 I C 0.796 176.960 176.117 0.078 0.000 1.302 231 I CA 0.110 61.354 61.300 -0.094 0.000 1.368 231 I CB -0.721 37.163 38.000 -0.194 0.000 1.048 231 I HN 0.318 nan 8.210 nan 0.000 0.487 232 G N 2.055 111.018 108.800 0.272 0.000 2.685 232 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.387 232 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.387 232 G C 0.015 175.078 174.900 0.272 0.000 1.324 232 G CA -0.123 45.217 45.100 0.400 0.000 0.878 232 G HN 0.620 nan 8.290 nan 0.000 0.527 233 N N -0.945 117.899 118.700 0.239 0.000 2.735 233 N HA 0.101 4.841 4.740 -0.001 0.000 0.248 233 N C 1.869 177.414 175.510 0.058 0.000 1.083 233 N CA 2.947 56.075 53.050 0.129 0.000 0.703 233 N CB -0.975 37.554 38.487 0.069 0.000 1.005 233 N HN 2.668 nan 8.380 nan 0.000 0.550 234 G N -2.873 105.932 108.800 0.008 0.000 2.228 234 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.270 234 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.270 234 G C 0.263 175.231 174.900 0.114 0.000 0.976 234 G CA 0.682 45.755 45.100 -0.046 0.000 0.636 234 G HN 0.645 nan 8.290 nan 0.000 0.542 235 V N 0.273 120.295 119.914 0.179 0.000 2.644 235 V HA 0.666 4.786 4.120 -0.001 0.000 0.295 235 V C 0.472 176.703 176.094 0.227 0.000 1.053 235 V CA -0.514 61.892 62.300 0.175 0.000 0.987 235 V CB 1.912 33.783 31.823 0.081 0.000 1.006 235 V HN 0.353 nan 8.190 nan 0.000 0.472 236 V N 4.987 124.997 119.914 0.160 0.000 2.623 236 V HA 0.445 4.564 4.120 -0.001 0.000 0.304 236 V C -0.559 175.591 176.094 0.093 0.000 1.054 236 V CA -0.507 61.853 62.300 0.099 0.000 0.882 236 V CB 1.844 33.700 31.823 0.055 0.000 1.002 236 V HN 0.619 nan 8.190 nan 0.000 0.424 237 L N 5.793 127.082 121.223 0.109 0.000 2.272 237 L HA 0.615 4.955 4.340 -0.001 0.000 0.289 237 L C -0.694 176.240 176.870 0.107 0.000 1.032 237 L CA -0.286 54.642 54.840 0.146 0.000 0.810 237 L CB 1.314 43.509 42.059 0.227 0.000 1.205 237 L HN 0.499 nan 8.230 nan 0.000 0.422 238 I N 2.917 123.529 120.570 0.070 0.000 2.411 238 I HA 0.312 4.481 4.170 -0.001 0.000 0.284 238 I C 0.747 176.861 176.117 -0.004 0.000 1.012 238 I CA -0.471 60.842 61.300 0.021 0.000 1.119 238 I CB 1.748 39.730 38.000 -0.029 0.000 1.261 238 I HN 0.606 nan 8.210 nan 0.000 0.448 239 G N 6.569 115.362 108.800 -0.013 0.000 2.378 239 G HA2 0.376 4.335 3.960 -0.001 0.000 0.255 239 G HA3 0.376 4.335 3.960 -0.001 0.000 0.255 239 G C -0.429 174.425 174.900 -0.076 0.000 1.270 239 G CA -0.407 44.653 45.100 -0.066 0.000 0.876 239 G HN 0.647 nan 8.290 nan 0.000 0.521 240 M N 4.214 123.758 119.600 -0.095 0.000 2.023 240 M HA 0.561 5.041 4.480 -0.001 0.000 0.325 240 M C 0.233 176.471 176.300 -0.103 0.000 0.963 240 M CA -0.321 54.918 55.300 -0.102 0.000 0.928 240 M CB 0.833 33.364 32.600 -0.115 0.000 1.429 240 M HN 0.647 nan 8.290 nan 0.000 0.404 241 G N 2.322 111.056 108.800 -0.110 0.000 3.198 241 G HA2 0.160 4.119 3.960 -0.001 0.000 0.166 241 G HA3 0.160 4.119 3.960 -0.001 0.000 0.166 241 G C 0.039 174.849 174.900 -0.151 0.000 1.134 241 G CA -0.045 44.986 45.100 -0.115 0.000 0.941 241 G HN 0.671 nan 8.290 nan 0.000 0.639 242 E N -0.155 119.927 120.200 -0.196 0.000 2.051 242 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 242 E C 2.328 178.640 176.600 -0.480 0.000 0.991 242 E CA 0.994 57.197 56.400 -0.328 0.000 0.799 242 E CB 0.036 29.512 29.700 -0.374 0.000 0.748 242 E HN 0.266 nan 8.360 nan 0.000 0.449 243 R N -0.051 120.219 120.500 -0.383 0.000 2.173 243 R HA 0.160 4.499 4.340 -0.001 0.000 0.208 243 R C 0.434 176.657 176.300 -0.128 0.000 1.035 243 R CA 0.218 56.123 56.100 -0.326 0.000 1.004 243 R CB 0.352 30.516 30.300 -0.227 0.000 0.917 243 R HN -0.071 nan 8.270 nan 0.000 0.462 244 S N 1.961 117.593 115.700 -0.114 0.000 2.461 244 S HA 0.201 4.671 4.470 -0.001 0.000 0.322 244 S C 0.122 174.668 174.600 -0.090 0.000 1.063 244 S CA -0.619 57.533 58.200 -0.080 0.000 1.120 244 S CB 1.564 64.719 63.200 -0.076 0.000 0.968 244 S HN 0.273 nan 8.310 nan 0.000 0.467 245 S N 2.918 118.576 115.700 -0.069 0.000 2.600 245 S HA 0.228 4.697 4.470 -0.001 0.000 0.265 245 S C 1.384 175.921 174.600 -0.104 0.000 1.325 245 S CA -0.799 57.358 58.200 -0.072 0.000 1.002 245 S CB 0.586 63.764 63.200 -0.035 0.000 0.921 245 S HN 0.819 nan 8.310 nan 0.000 0.554 246 R N 0.731 121.164 120.500 -0.111 0.000 2.153 246 R HA -0.067 4.273 4.340 -0.001 0.000 0.218 246 R C 1.491 177.709 176.300 -0.136 0.000 1.072 246 R CA 0.914 56.931 56.100 -0.139 0.000 0.990 246 R CB -0.495 29.714 30.300 -0.152 0.000 0.889 246 R HN 0.804 nan 8.270 nan 0.000 0.452 247 Q N 0.683 120.422 119.800 -0.102 0.000 2.369 247 Q HA 0.055 4.395 4.340 -0.001 0.000 0.206 247 Q C 1.668 177.604 176.000 -0.106 0.000 0.963 247 Q CA 1.292 57.044 55.803 -0.086 0.000 0.894 247 Q CB -0.034 28.681 28.738 -0.038 0.000 0.965 247 Q HN 0.461 nan 8.270 nan 0.000 0.475 248 A N 1.604 124.333 122.820 -0.152 0.000 1.862 248 A HA 0.073 4.392 4.320 -0.001 0.000 0.211 248 A C 2.212 179.537 177.584 -0.432 0.000 1.220 248 A CA 0.369 52.212 52.037 -0.324 0.000 0.616 248 A CB -0.588 18.268 19.000 -0.241 0.000 0.878 248 A HN 0.195 nan 8.150 nan 0.000 0.453 249 I N 0.569 120.965 120.570 -0.291 0.000 2.236 249 I HA -0.312 3.858 4.170 -0.001 0.000 0.249 249 I C 2.550 178.508 176.117 -0.264 0.000 1.102 249 I CA 1.341 62.484 61.300 -0.262 0.000 1.365 249 I CB -0.391 37.499 38.000 -0.184 0.000 1.051 249 I HN 0.427 nan 8.210 nan 0.000 0.420 250 G N -0.448 108.217 108.800 -0.226 0.000 2.408 250 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 250 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 250 G C 1.564 176.348 174.900 -0.193 0.000 1.150 250 G CA 0.350 45.339 45.100 -0.186 0.000 0.776 250 G HN 0.423 nan 8.290 nan 0.000 0.542 251 Q N -0.240 119.427 119.800 -0.222 0.000 2.123 251 Q HA 0.024 4.364 4.340 -0.001 0.000 0.199 251 Q C 2.806 178.685 176.000 -0.201 0.000 0.966 251 Q CA 0.819 56.532 55.803 -0.150 0.000 0.845 251 Q CB -0.110 28.606 28.738 -0.037 0.000 0.907 251 Q HN 0.376 nan 8.270 nan 0.000 0.439 252 V N 1.130 120.808 119.914 -0.393 0.000 2.407 252 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 252 V C 2.248 178.122 176.094 -0.367 0.000 1.055 252 V CA 1.864 63.965 62.300 -0.333 0.000 1.049 252 V CB -0.827 30.767 31.823 -0.381 0.000 0.662 252 V HN 0.375 nan 8.190 nan 0.000 0.455 253 A N -0.936 121.617 122.820 -0.445 0.000 1.855 253 A HA -0.288 4.032 4.320 -0.001 0.000 0.215 253 A C 2.243 179.307 177.584 -0.867 0.000 1.191 253 A CA 2.016 53.579 52.037 -0.790 0.000 0.613 253 A CB -0.594 18.008 19.000 -0.663 0.000 0.829 253 A HN 0.558 nan 8.150 nan 0.000 0.442 254 Q N -0.329 119.248 119.800 -0.373 0.000 2.061 254 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 254 Q C 2.342 178.308 176.000 -0.057 0.000 0.984 254 Q CA 2.118 57.863 55.803 -0.097 0.000 0.846 254 Q CB -0.245 28.504 28.738 0.018 0.000 0.902 254 Q HN 0.650 nan 8.270 nan 0.000 0.421 255 S N -0.351 115.311 115.700 -0.064 0.000 2.383 255 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 255 S C 1.869 176.449 174.600 -0.034 0.000 1.030 255 S CA 1.073 59.299 58.200 0.045 0.000 1.002 255 S CB -0.179 63.110 63.200 0.147 0.000 0.829 255 S HN 0.438 nan 8.310 nan 0.000 0.467 256 L N -0.378 120.666 121.223 -0.298 0.000 2.095 256 L HA 0.085 4.424 4.340 -0.001 0.000 0.204 256 L C 2.334 179.136 176.870 -0.114 0.000 1.080 256 L CA 0.801 55.345 54.840 -0.492 0.000 0.759 256 L CB -0.587 41.092 42.059 -0.635 0.000 0.914 256 L HN 0.265 nan 8.230 nan 0.000 0.439 257 F N 0.766 120.648 119.950 -0.112 0.000 2.126 257 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 257 F C 2.681 178.472 175.800 -0.015 0.000 1.096 257 F CA 0.817 58.784 58.000 -0.054 0.000 1.255 257 F CB -1.427 37.558 39.000 -0.024 0.000 0.997 257 F HN 0.028 nan 8.300 nan 0.000 0.479 258 A N -0.493 122.450 122.820 0.205 0.000 2.024 258 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 258 A C 1.834 179.508 177.584 0.150 0.000 1.164 258 A CA 1.644 53.774 52.037 0.155 0.000 0.643 258 A CB -0.573 18.513 19.000 0.144 0.000 0.806 258 A HN 0.294 nan 8.150 nan 0.000 0.451 259 K N -1.578 118.922 120.400 0.168 0.000 2.455 259 K HA 0.365 4.685 4.320 -0.001 0.000 0.206 259 K C 0.798 177.497 176.600 0.165 0.000 1.027 259 K CA 0.547 56.960 56.287 0.211 0.000 1.113 259 K CB 0.342 33.088 32.500 0.410 0.000 0.850 259 K HN 0.514 nan 8.250 nan 0.000 0.503 260 G N 1.001 109.868 108.800 0.112 0.000 2.258 260 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.274 260 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.274 260 G C 0.995 175.923 174.900 0.047 0.000 1.021 260 G CA 0.488 45.632 45.100 0.073 0.000 0.798 260 G HN 0.405 nan 8.290 nan 0.000 0.507 261 A N -1.179 121.645 122.820 0.007 0.000 1.969 261 A HA 0.610 4.930 4.320 -0.001 0.000 0.218 261 A C 1.577 179.106 177.584 -0.091 0.000 1.169 261 A CA 2.131 54.142 52.037 -0.044 0.000 0.635 261 A CB 0.015 18.780 19.000 -0.391 0.000 0.810 261 A HN 2.263 nan 8.150 nan 0.000 0.445 262 A N -1.453 121.372 122.820 0.010 0.000 2.587 262 A HA 0.643 4.963 4.320 -0.001 0.000 0.293 262 A C -0.076 177.602 177.584 0.155 0.000 1.087 262 A CA -0.222 51.865 52.037 0.084 0.000 0.692 262 A CB 0.707 19.826 19.000 0.198 0.000 1.291 262 A HN 0.176 nan 8.150 nan 0.000 0.407 263 E N -0.265 119.978 120.200 0.071 0.000 2.431 263 E HA 0.189 4.538 4.350 -0.001 0.000 0.200 263 E C 0.391 176.966 176.600 -0.042 0.000 0.995 263 E CA 0.223 56.592 56.400 -0.053 0.000 0.915 263 E CB 0.659 30.321 29.700 -0.063 0.000 0.930 263 E HN 0.496 nan 8.360 nan 0.000 0.496 264 R N 0.623 121.223 120.500 0.167 0.000 2.536 264 R HA 0.314 4.654 4.340 -0.001 0.000 0.269 264 R C -2.040 174.427 176.300 0.279 0.000 1.113 264 R CA -0.391 55.833 56.100 0.208 0.000 0.948 264 R CB 1.759 32.111 30.300 0.087 0.000 1.237 264 R HN -0.116 nan 8.270 nan 0.000 0.441 265 V N 6.326 126.437 119.914 0.328 0.000 2.370 265 V HA 0.437 4.557 4.120 -0.001 0.000 0.283 265 V C 0.045 176.228 176.094 0.148 0.000 1.023 265 V CA -0.542 61.857 62.300 0.165 0.000 0.857 265 V CB 1.591 33.426 31.823 0.020 0.000 0.985 265 V HN 0.644 nan 8.190 nan 0.000 0.443 266 I N 5.934 126.581 120.570 0.130 0.000 2.306 266 I HA 0.274 4.444 4.170 -0.001 0.000 0.288 266 I C -0.153 176.056 176.117 0.152 0.000 1.036 266 I CA -0.535 60.856 61.300 0.152 0.000 1.221 266 I CB 1.547 39.638 38.000 0.152 0.000 1.385 266 I HN 0.265 nan 8.210 nan 0.000 0.472 267 V N 6.289 126.291 119.914 0.146 0.000 2.439 267 V HA 0.236 4.356 4.120 -0.001 0.000 0.271 267 V C 0.795 176.970 176.094 0.134 0.000 1.040 267 V CA -0.316 62.041 62.300 0.096 0.000 1.002 267 V CB 1.063 32.913 31.823 0.044 0.000 1.000 267 V HN 0.816 nan 8.190 nan 0.000 0.477 268 A N 4.691 127.516 122.820 0.009 0.000 2.341 268 A HA 0.664 4.983 4.320 -0.001 0.000 0.326 268 A C 0.668 178.153 177.584 -0.165 0.000 1.402 268 A CA -0.140 51.778 52.037 -0.200 0.000 0.957 268 A CB 0.241 18.930 19.000 -0.519 0.000 1.151 268 A HN 0.959 nan 8.150 nan 0.000 0.533 269 G N 2.185 110.965 108.800 -0.034 0.000 2.351 269 G HA2 0.495 4.455 3.960 -0.001 0.000 0.287 269 G HA3 0.495 4.455 3.960 -0.001 0.000 0.287 269 G C -0.288 174.569 174.900 -0.072 0.000 1.159 269 G CA -0.291 44.807 45.100 -0.004 0.000 0.929 269 G HN 0.650 nan 8.290 nan 0.000 0.435 270 L N 5.037 126.205 121.223 -0.092 0.000 2.312 270 L HA 0.345 4.685 4.340 -0.001 0.000 0.281 270 L C -1.541 175.300 176.870 -0.048 0.000 1.070 270 L CA -1.813 52.976 54.840 -0.086 0.000 0.805 270 L CB 1.576 43.582 42.059 -0.088 0.000 1.174 270 L HN 0.369 nan 8.230 nan 0.000 0.434 271 P HA 0.014 nan 4.420 nan 0.000 0.268 271 P C 0.097 177.386 177.300 -0.018 0.000 1.205 271 P CA -0.425 62.667 63.100 -0.015 0.000 0.771 271 P CB 1.071 32.766 31.700 -0.007 0.000 0.858 272 K N 2.813 123.203 120.400 -0.016 0.000 2.090 272 K HA -0.269 4.051 4.320 -0.001 0.000 0.218 272 K C 2.153 178.743 176.600 -0.016 0.000 1.055 272 K CA 2.553 58.828 56.287 -0.020 0.000 0.941 272 K CB -1.267 31.225 32.500 -0.012 0.000 0.722 272 K HN 0.447 nan 8.250 nan 0.000 0.458 273 S N -0.330 115.367 115.700 -0.005 0.000 2.380 273 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 273 S C 1.378 175.980 174.600 0.005 0.000 1.050 273 S CA 1.676 59.878 58.200 0.004 0.000 1.100 273 S CB -0.204 63.004 63.200 0.013 0.000 0.984 273 S HN 0.358 nan 8.310 nan 0.000 0.434 274 R N 0.835 121.339 120.500 0.007 0.000 2.388 274 R HA 0.425 4.764 4.340 -0.001 0.000 0.247 274 R C 1.496 177.784 176.300 -0.020 0.000 0.931 274 R CA 0.581 56.687 56.100 0.011 0.000 1.082 274 R CB -1.437 28.889 30.300 0.043 0.000 1.135 274 R HN 0.440 nan 8.270 nan 0.000 0.525 275 A N 0.834 123.632 122.820 -0.037 0.000 2.239 275 A HA 0.149 4.469 4.320 -0.001 0.000 0.209 275 A C 1.835 179.365 177.584 -0.090 0.000 1.171 275 A CA 1.173 53.171 52.037 -0.066 0.000 0.768 275 A CB -0.096 18.861 19.000 -0.072 0.000 0.790 275 A HN 0.272 nan 8.150 nan 0.000 0.478 276 A N -0.768 122.009 122.820 -0.072 0.000 2.238 276 A HA 0.418 4.737 4.320 -0.001 0.000 0.210 276 A C 0.951 178.494 177.584 -0.068 0.000 1.179 276 A CA -0.115 51.873 52.037 -0.081 0.000 0.827 276 A CB -0.272 18.701 19.000 -0.045 0.000 0.856 276 A HN 0.514 nan 8.150 nan 0.000 0.488 277 M N 0.908 120.473 119.600 -0.058 0.000 2.180 277 M HA 0.506 4.986 4.480 -0.001 0.000 0.358 277 M C 0.239 176.510 176.300 -0.048 0.000 1.233 277 M CA -0.294 54.975 55.300 -0.051 0.000 1.114 277 M CB 1.251 33.825 32.600 -0.044 0.000 1.594 277 M HN 0.198 nan 8.290 nan 0.000 0.467 278 A N 2.447 125.245 122.820 -0.035 0.000 2.351 278 A HA 0.285 4.605 4.320 -0.001 0.000 0.257 278 A C 0.856 178.445 177.584 0.008 0.000 1.087 278 A CA -0.622 51.406 52.037 -0.015 0.000 0.798 278 A CB 0.364 19.369 19.000 0.007 0.000 1.033 278 A HN 1.001 nan 8.150 nan 0.000 0.488 279 L N 1.143 122.378 121.223 0.019 0.000 2.043 279 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 279 L C 1.900 178.840 176.870 0.117 0.000 1.075 279 L CA 2.912 57.782 54.840 0.050 0.000 0.752 279 L CB -0.621 41.470 42.059 0.053 0.000 0.891 279 L HN 0.856 nan 8.230 nan 0.000 0.432 280 D N -2.849 117.614 120.400 0.105 0.000 2.378 280 D HA -0.127 4.513 4.640 -0.001 0.000 0.227 280 D C 1.550 177.860 176.300 0.018 0.000 1.012 280 D CA 1.033 55.057 54.000 0.039 0.000 0.905 280 D CB -0.509 40.288 40.800 -0.006 0.000 0.895 280 D HN 0.334 nan 8.370 nan 0.000 0.532 281 T N -0.507 114.069 114.554 0.036 0.000 3.054 281 T HA 0.022 4.372 4.350 -0.001 0.000 0.259 281 T C 1.675 176.384 174.700 0.015 0.000 1.092 281 T CA 1.043 63.147 62.100 0.007 0.000 1.121 281 T CB 0.337 69.195 68.868 -0.017 0.000 0.912 281 T HN 0.287 nan 8.240 nan 0.000 0.489 282 V N -2.451 117.509 119.914 0.077 0.000 3.556 282 V HA 0.553 4.672 4.120 -0.001 0.000 0.287 282 V C -0.166 176.083 176.094 0.257 0.000 1.422 282 V CA -0.541 61.849 62.300 0.148 0.000 1.038 282 V CB -0.114 31.808 31.823 0.164 0.000 0.850 282 V HN 0.250 nan 8.190 nan 0.000 0.437 283 F N 1.251 121.216 119.950 0.026 0.000 2.653 283 F HA 0.787 5.314 4.527 -0.001 0.000 0.327 283 F C -0.707 175.054 175.800 -0.064 0.000 1.195 283 F CA -0.185 57.823 58.000 0.013 0.000 0.993 283 F CB 1.861 40.937 39.000 0.127 0.000 1.259 283 F HN 0.003 nan 8.300 nan 0.000 0.478 284 S N 4.967 120.343 115.700 -0.540 0.000 2.549 284 S HA 0.626 5.096 4.470 -0.001 0.000 0.280 284 S C -1.175 173.050 174.600 -0.625 0.000 1.109 284 S CA -0.578 57.339 58.200 -0.473 0.000 0.905 284 S CB 1.631 64.670 63.200 -0.269 0.000 1.081 284 S HN 0.445 nan 8.310 nan 0.000 0.477 285 F N 0.199 119.946 119.950 -0.339 0.000 2.377 285 F HA 0.395 4.922 4.527 -0.001 0.000 0.328 285 F C 1.052 176.776 175.800 -0.127 0.000 1.094 285 F CA -0.275 57.587 58.000 -0.229 0.000 1.093 285 F CB 1.083 40.026 39.000 -0.095 0.000 1.214 285 F HN 0.642 nan 8.300 nan 0.000 0.518 286 C N -0.320 119.025 119.300 0.076 0.000 3.480 286 C HA 0.290 4.750 4.460 -0.001 0.000 0.480 286 C C -0.345 174.694 174.990 0.080 0.000 1.410 286 C CA 0.064 59.109 59.018 0.045 0.000 2.172 286 C CB 0.091 27.814 27.740 -0.028 0.000 3.162 286 C HN 0.814 nan 8.230 nan 0.000 0.635 287 D N -1.004 119.474 120.400 0.130 0.000 2.639 287 D HA 0.249 4.889 4.640 -0.001 0.000 0.271 287 D C 0.398 176.820 176.300 0.203 0.000 1.254 287 D CA -0.566 53.507 54.000 0.121 0.000 0.810 287 D CB 0.976 41.815 40.800 0.064 0.000 1.351 287 D HN -0.076 nan 8.370 nan 0.000 0.427 288 R N 0.207 120.795 120.500 0.148 0.000 2.196 288 R HA -0.192 4.147 4.340 -0.001 0.000 0.259 288 R C 0.522 177.025 176.300 0.339 0.000 1.154 288 R CA 2.224 58.445 56.100 0.202 0.000 0.976 288 R CB -0.285 30.067 30.300 0.085 0.000 0.888 288 R HN 0.432 nan 8.270 nan 0.000 0.453 289 D N -1.302 119.240 120.400 0.235 0.000 2.673 289 D HA 0.102 4.741 4.640 -0.001 0.000 0.278 289 D C -0.272 176.084 176.300 0.094 0.000 1.393 289 D CA -0.153 53.969 54.000 0.202 0.000 0.805 289 D CB 0.010 40.895 40.800 0.142 0.000 1.110 289 D HN 0.068 nan 8.370 nan 0.000 0.476 290 L N 1.334 122.600 121.223 0.072 0.000 2.385 290 L HA 0.605 4.945 4.340 -0.001 0.000 0.273 290 L C -1.054 175.695 176.870 -0.202 0.000 0.990 290 L CA -0.900 53.909 54.840 -0.052 0.000 0.821 290 L CB 2.026 44.070 42.059 -0.025 0.000 1.279 290 L HN 0.002 nan 8.230 nan 0.000 0.412 291 V N 0.611 120.328 119.914 -0.327 0.000 2.962 291 V HA 0.752 4.871 4.120 -0.001 0.000 0.313 291 V C -0.205 175.679 176.094 -0.350 0.000 1.099 291 V CA -0.496 61.472 62.300 -0.553 0.000 0.971 291 V CB 1.832 33.058 31.823 -0.995 0.000 1.028 291 V HN 0.826 nan 8.190 nan 0.000 0.430 292 T N 0.146 114.487 114.554 -0.355 0.000 2.902 292 T HA 0.870 5.220 4.350 -0.001 0.000 0.283 292 T C -0.612 174.001 174.700 -0.145 0.000 1.009 292 T CA -0.706 61.277 62.100 -0.195 0.000 1.051 292 T CB 1.627 70.402 68.868 -0.155 0.000 0.999 292 T HN 1.155 nan 8.240 nan 0.000 0.474 293 V N 2.134 122.041 119.914 -0.011 0.000 3.048 293 V HA 0.460 4.579 4.120 -0.001 0.000 0.303 293 V C -1.470 174.741 176.094 0.194 0.000 1.214 293 V CA -1.071 61.301 62.300 0.120 0.000 0.984 293 V CB 2.308 34.203 31.823 0.120 0.000 1.054 293 V HN 0.955 nan 8.190 nan 0.000 0.430 294 F N 7.155 127.149 119.950 0.073 0.000 2.377 294 F HA 0.486 5.013 4.527 -0.001 0.000 0.360 294 F C -1.610 174.235 175.800 0.074 0.000 1.147 294 F CA -2.396 55.646 58.000 0.069 0.000 1.170 294 F CB 1.508 40.560 39.000 0.087 0.000 1.339 294 F HN 0.351 nan 8.300 nan 0.000 0.552 295 P HA -0.286 nan 4.420 nan 0.000 0.216 295 P C 1.234 178.437 177.300 -0.162 0.000 1.167 295 P CA 2.092 65.111 63.100 -0.134 0.000 0.933 295 P CB 0.293 31.902 31.700 -0.152 0.000 0.793 296 E N -1.127 118.867 120.200 -0.343 0.000 2.187 296 E HA -0.144 4.206 4.350 -0.001 0.000 0.199 296 E C 1.904 178.468 176.600 -0.060 0.000 1.004 296 E CA 1.011 57.280 56.400 -0.219 0.000 0.813 296 E CB -1.039 28.473 29.700 -0.314 0.000 0.736 296 E HN 0.124 nan 8.360 nan 0.000 0.468 297 V N -0.880 119.052 119.914 0.031 0.000 2.492 297 V HA -0.083 4.036 4.120 -0.001 0.000 0.241 297 V C 2.065 178.201 176.094 0.070 0.000 1.041 297 V CA 0.704 63.084 62.300 0.133 0.000 1.057 297 V CB -0.081 31.919 31.823 0.296 0.000 0.711 297 V HN 0.097 nan 8.190 nan 0.000 0.468 298 V N 1.685 121.659 119.914 0.100 0.000 2.490 298 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 298 V C 2.474 178.608 176.094 0.068 0.000 1.061 298 V CA 2.356 64.714 62.300 0.097 0.000 1.064 298 V CB -0.743 31.202 31.823 0.203 0.000 0.670 298 V HN 0.761 nan 8.190 nan 0.000 0.461 299 K N -0.399 120.025 120.400 0.040 0.000 2.439 299 K HA -0.077 4.242 4.320 -0.001 0.000 0.197 299 K C 1.260 177.864 176.600 0.006 0.000 1.041 299 K CA 1.125 57.426 56.287 0.025 0.000 0.970 299 K CB -0.025 32.477 32.500 0.004 0.000 0.773 299 K HN 0.316 nan 8.250 nan 0.000 0.479 300 E N 0.901 121.097 120.200 -0.006 0.000 2.481 300 E HA 0.194 4.544 4.350 -0.001 0.000 0.198 300 E C 0.115 176.686 176.600 -0.048 0.000 1.027 300 E CA -0.108 56.280 56.400 -0.019 0.000 0.900 300 E CB 0.225 29.919 29.700 -0.009 0.000 0.993 300 E HN 0.369 nan 8.360 nan 0.000 0.482 301 I N 1.523 122.042 120.570 -0.085 0.000 2.529 301 I HA 0.010 4.180 4.170 -0.001 0.000 0.284 301 I C 0.111 176.154 176.117 -0.124 0.000 1.082 301 I CA -0.385 60.811 61.300 -0.174 0.000 1.406 301 I CB 1.167 38.902 38.000 -0.442 0.000 1.405 301 I HN -0.307 nan 8.210 nan 0.000 0.548 302 V N 8.823 128.681 119.914 -0.093 0.000 2.348 302 V HA 0.266 4.386 4.120 -0.001 0.000 0.270 302 V C -2.010 174.015 176.094 -0.115 0.000 1.037 302 V CA -1.562 60.662 62.300 -0.126 0.000 0.872 302 V CB 0.861 32.635 31.823 -0.082 0.000 1.002 302 V HN 0.592 nan 8.190 nan 0.000 0.464 303 P HA 0.454 nan 4.420 nan 0.000 0.285 303 P C -1.228 175.993 177.300 -0.131 0.000 1.259 303 P CA -0.323 62.790 63.100 0.022 0.000 0.794 303 P CB 0.879 32.665 31.700 0.144 0.000 0.940 304 F N 0.178 120.154 119.950 0.043 0.000 2.536 304 F HA 0.233 4.759 4.527 -0.001 0.000 0.322 304 F C 0.423 176.255 175.800 0.053 0.000 1.144 304 F CA -0.608 57.414 58.000 0.037 0.000 0.924 304 F CB 1.885 40.896 39.000 0.019 0.000 1.181 304 F HN 0.097 nan 8.300 nan 0.000 0.438 305 S N 4.194 120.027 115.700 0.222 0.000 2.465 305 S HA 0.490 4.960 4.470 -0.001 0.000 0.279 305 S C -0.842 173.861 174.600 0.172 0.000 1.201 305 S CA -0.423 57.874 58.200 0.162 0.000 1.053 305 S CB 0.950 64.210 63.200 0.100 0.000 0.953 305 S HN 0.450 nan 8.310 nan 0.000 0.488 306 L N 5.512 126.849 121.223 0.190 0.000 2.325 306 L HA 0.670 5.010 4.340 -0.001 0.000 0.281 306 L C -0.570 176.495 176.870 0.326 0.000 1.004 306 L CA -0.253 54.727 54.840 0.234 0.000 0.823 306 L CB 0.754 42.935 42.059 0.205 0.000 1.236 306 L HN 0.641 nan 8.230 nan 0.000 0.415 307 R N 4.075 124.669 120.500 0.156 0.000 2.808 307 R HA 0.663 5.003 4.340 -0.001 0.000 0.272 307 R C -2.685 173.379 176.300 -0.393 0.000 0.995 307 R CA -2.098 53.859 56.100 -0.238 0.000 0.917 307 R CB 0.852 31.043 30.300 -0.183 0.000 1.217 307 R HN 0.357 nan 8.270 nan 0.000 0.471 308 P HA -0.055 nan 4.420 nan 0.000 0.264 308 P C -0.990 176.185 177.300 -0.208 0.000 1.179 308 P CA 0.741 63.542 63.100 -0.498 0.000 0.763 308 P CB 0.374 31.743 31.700 -0.551 0.000 0.806 309 D N 3.253 123.590 120.400 -0.105 0.000 2.548 309 D HA 0.202 4.842 4.640 -0.001 0.000 0.214 309 D C -2.459 173.798 176.300 -0.072 0.000 1.345 309 D CA -1.633 52.314 54.000 -0.089 0.000 0.945 309 D CB 1.159 41.905 40.800 -0.090 0.000 1.499 309 D HN -0.019 nan 8.370 nan 0.000 0.579 310 P HA 0.050 nan 4.420 nan 0.000 0.240 310 P C 1.052 178.319 177.300 -0.056 0.000 1.190 310 P CA 0.271 63.343 63.100 -0.046 0.000 0.781 310 P CB 0.464 32.144 31.700 -0.033 0.000 0.931 311 S N -1.224 114.435 115.700 -0.068 0.000 2.607 311 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 311 S C 0.885 175.423 174.600 -0.103 0.000 0.969 311 S CA -0.018 58.140 58.200 -0.069 0.000 0.927 311 S CB -0.640 62.524 63.200 -0.061 0.000 0.772 311 S HN 0.059 nan 8.310 nan 0.000 0.533 312 S N 0.288 115.900 115.700 -0.148 0.000 2.537 312 S HA 0.587 5.057 4.470 -0.001 0.000 0.301 312 S C -2.026 172.455 174.600 -0.199 0.000 1.092 312 S CA -1.571 56.475 58.200 -0.257 0.000 1.048 312 S CB 1.364 64.277 63.200 -0.478 0.000 1.053 312 S HN 0.061 nan 8.310 nan 0.000 0.501 313 P HA -0.035 nan 4.420 nan 0.000 0.214 313 P C 0.570 177.885 177.300 0.024 0.000 1.162 313 P CA 1.184 64.264 63.100 -0.034 0.000 0.879 313 P CB -0.194 31.526 31.700 0.034 0.000 0.786 314 Y N -2.164 118.154 120.300 0.030 0.000 2.465 314 Y HA 0.505 5.055 4.550 -0.001 0.000 0.311 314 Y C 1.305 177.238 175.900 0.055 0.000 1.204 314 Y CA -0.473 57.650 58.100 0.038 0.000 1.272 314 Y CB -1.421 37.058 38.460 0.032 0.000 1.083 314 Y HN -0.000 nan 8.280 nan 0.000 0.508 315 G N 0.752 109.535 108.800 -0.027 0.000 2.258 315 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.274 315 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.274 315 G C -0.247 174.688 174.900 0.058 0.000 1.021 315 G CA 0.830 45.939 45.100 0.014 0.000 0.798 315 G HN 0.522 nan 8.290 nan 0.000 0.507 316 M N -0.822 118.776 119.600 -0.003 0.000 2.520 316 M HA 0.347 4.827 4.480 -0.001 0.000 0.283 316 M C -0.572 175.754 176.300 0.044 0.000 1.237 316 M CA -0.705 54.672 55.300 0.127 0.000 0.885 316 M CB 2.452 35.273 32.600 0.369 0.000 1.727 316 M HN 0.179 nan 8.290 nan 0.000 0.468 317 N N 1.730 120.481 118.700 0.085 0.000 2.258 317 N HA 0.744 5.484 4.740 -0.001 0.000 0.299 317 N C -2.135 173.449 175.510 0.124 0.000 1.047 317 N CA -0.470 52.621 53.050 0.068 0.000 0.814 317 N CB 2.407 40.898 38.487 0.006 0.000 1.413 317 N HN 0.734 nan 8.380 nan 0.000 0.478 318 I N 2.408 123.060 120.570 0.138 0.000 2.499 318 I HA 0.454 4.624 4.170 -0.001 0.000 0.288 318 I C -1.283 174.932 176.117 0.163 0.000 1.048 318 I CA -0.665 60.729 61.300 0.157 0.000 1.062 318 I CB 1.208 39.295 38.000 0.146 0.000 1.238 318 I HN 0.506 nan 8.210 nan 0.000 0.426 319 R N 6.222 126.826 120.500 0.174 0.000 2.561 319 R HA 0.477 4.816 4.340 -0.001 0.000 0.297 319 R C -0.626 175.773 176.300 0.165 0.000 0.969 319 R CA -0.957 55.229 56.100 0.143 0.000 0.879 319 R CB 2.400 32.744 30.300 0.073 0.000 1.178 319 R HN 0.611 nan 8.270 nan 0.000 0.445 320 R N 1.385 121.958 120.500 0.121 0.000 2.734 320 R HA 0.011 4.350 4.340 -0.001 0.000 0.266 320 R C -0.465 175.715 176.300 -0.200 0.000 1.044 320 R CA 0.346 56.328 56.100 -0.197 0.000 1.128 320 R CB 0.674 30.848 30.300 -0.210 0.000 1.010 320 R HN 0.438 nan 8.270 nan 0.000 0.461 321 E N 2.436 122.443 120.200 -0.322 0.000 2.187 321 E HA 0.085 4.435 4.350 -0.001 0.000 0.268 321 E C -0.254 176.245 176.600 -0.167 0.000 0.896 321 E CA -0.493 55.805 56.400 -0.170 0.000 0.766 321 E CB 1.936 31.568 29.700 -0.113 0.000 1.142 321 E HN 0.602 nan 8.360 nan 0.000 0.408 322 E N 1.293 121.432 120.200 -0.102 0.000 2.318 322 E HA 0.026 4.375 4.350 -0.001 0.000 0.193 322 E C -0.082 176.484 176.600 -0.056 0.000 0.998 322 E CA 0.450 56.801 56.400 -0.081 0.000 0.859 322 E CB 0.453 30.119 29.700 -0.057 0.000 0.812 322 E HN 0.323 nan 8.360 nan 0.000 0.492 323 K N 1.618 121.991 120.400 -0.045 0.000 2.319 323 K HA 0.050 4.369 4.320 -0.001 0.000 0.265 323 K C 0.690 177.278 176.600 -0.020 0.000 1.000 323 K CA 0.111 56.380 56.287 -0.029 0.000 0.943 323 K CB 0.312 32.796 32.500 -0.027 0.000 0.950 323 K HN 0.033 nan 8.250 nan 0.000 0.485 324 T N -1.210 113.341 114.554 -0.005 0.000 2.802 324 T HA -0.019 4.330 4.350 -0.001 0.000 0.305 324 T C 1.059 175.796 174.700 0.062 0.000 1.053 324 T CA -0.500 61.616 62.100 0.027 0.000 1.058 324 T CB 0.265 69.151 68.868 0.030 0.000 0.988 324 T HN 0.493 nan 8.240 nan 0.000 0.539 325 F N 1.202 121.104 119.950 -0.080 0.000 2.126 325 F HA -0.015 4.511 4.527 -0.001 0.000 0.299 325 F C 1.881 177.622 175.800 -0.097 0.000 1.096 325 F CA 1.286 59.221 58.000 -0.108 0.000 1.255 325 F CB -0.630 38.280 39.000 -0.150 0.000 0.997 325 F HN 0.515 nan 8.300 nan 0.000 0.479 326 L N -0.286 120.850 121.223 -0.144 0.000 2.291 326 L HA -0.135 4.205 4.340 -0.001 0.000 0.214 326 L C 2.257 179.043 176.870 -0.141 0.000 1.120 326 L CA 1.130 55.854 54.840 -0.193 0.000 0.799 326 L CB -0.594 41.453 42.059 -0.021 0.000 0.925 326 L HN 0.177 nan 8.230 nan 0.000 0.446 327 E N -0.519 119.627 120.200 -0.089 0.000 2.112 327 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 327 E C 2.310 178.862 176.600 -0.079 0.000 0.979 327 E CA 0.814 57.177 56.400 -0.062 0.000 0.814 327 E CB 0.097 29.777 29.700 -0.033 0.000 0.762 327 E HN 0.227 nan 8.360 nan 0.000 0.460 328 V N 0.973 120.828 119.914 -0.098 0.000 2.358 328 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 328 V C 2.292 178.305 176.094 -0.135 0.000 1.047 328 V CA 1.163 63.410 62.300 -0.088 0.000 1.035 328 V CB -0.198 31.594 31.823 -0.052 0.000 0.658 328 V HN 0.119 nan 8.190 nan 0.000 0.452 329 V N 0.130 119.887 119.914 -0.262 0.000 2.261 329 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 329 V C 2.724 178.761 176.094 -0.095 0.000 1.047 329 V CA 2.034 64.200 62.300 -0.224 0.000 1.015 329 V CB -1.151 30.455 31.823 -0.363 0.000 0.642 329 V HN 0.557 nan 8.190 nan 0.000 0.446 330 A N -0.252 122.521 122.820 -0.079 0.000 1.869 330 A HA -0.372 3.947 4.320 -0.001 0.000 0.218 330 A C 2.278 179.832 177.584 -0.049 0.000 1.203 330 A CA 2.587 54.601 52.037 -0.038 0.000 0.638 330 A CB -0.759 18.224 19.000 -0.029 0.000 0.831 330 A HN 0.661 nan 8.150 nan 0.000 0.450 331 E N 0.014 120.184 120.200 -0.050 0.000 2.204 331 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 331 E C 1.939 178.510 176.600 -0.049 0.000 0.989 331 E CA 1.278 57.654 56.400 -0.039 0.000 0.824 331 E CB -0.136 29.545 29.700 -0.031 0.000 0.756 331 E HN 0.749 nan 8.360 nan 0.000 0.477 332 S N -0.371 115.290 115.700 -0.065 0.000 2.555 332 S HA -0.011 4.458 4.470 -0.001 0.000 0.230 332 S C 1.500 176.022 174.600 -0.130 0.000 0.978 332 S CA 0.284 58.444 58.200 -0.068 0.000 0.934 332 S CB -0.000 63.170 63.200 -0.049 0.000 0.766 332 S HN 0.310 nan 8.310 nan 0.000 0.533 333 L N 0.430 121.541 121.223 -0.186 0.000 2.808 333 L HA 0.444 4.784 4.340 -0.001 0.000 0.246 333 L C 1.726 178.501 176.870 -0.159 0.000 1.153 333 L CA 0.257 54.859 54.840 -0.396 0.000 0.956 333 L CB 0.106 41.763 42.059 -0.670 0.000 1.270 333 L HN 0.498 nan 8.230 nan 0.000 0.528 334 G N 0.488 109.258 108.800 -0.050 0.000 2.179 334 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.260 334 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.260 334 G C 0.292 175.217 174.900 0.041 0.000 0.977 334 G CA 0.047 45.160 45.100 0.021 0.000 0.641 334 G HN 0.223 nan 8.290 nan 0.000 0.533 335 L N -0.190 121.053 121.223 0.033 0.000 2.418 335 L HA 0.424 4.763 4.340 -0.001 0.000 0.265 335 L C 1.817 178.702 176.870 0.024 0.000 1.143 335 L CA -0.324 54.546 54.840 0.049 0.000 0.809 335 L CB 0.906 43.004 42.059 0.066 0.000 1.124 335 L HN 0.078 nan 8.230 nan 0.000 0.456 336 K N 1.269 121.684 120.400 0.026 0.000 2.097 336 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 336 K C -0.051 176.554 176.600 0.008 0.000 1.049 336 K CA 1.421 57.717 56.287 0.014 0.000 0.933 336 K CB 0.269 32.778 32.500 0.015 0.000 0.717 336 K HN 0.688 nan 8.250 nan 0.000 0.442 337 K N -1.563 118.845 120.400 0.013 0.000 2.736 337 K HA 0.210 4.530 4.320 -0.001 0.000 0.290 337 K C -1.492 175.116 176.600 0.015 0.000 1.033 337 K CA -0.861 55.429 56.287 0.006 0.000 0.852 337 K CB 0.567 33.067 32.500 0.000 0.000 1.494 337 K HN -0.135 nan 8.250 nan 0.000 0.378 338 L N 1.361 122.587 121.223 0.005 0.000 2.344 338 L HA 0.583 4.923 4.340 -0.001 0.000 0.272 338 L C 0.157 177.018 176.870 -0.015 0.000 1.035 338 L CA -1.162 53.681 54.840 0.003 0.000 0.807 338 L CB 1.372 43.418 42.059 -0.021 0.000 1.237 338 L HN 0.488 nan 8.230 nan 0.000 0.442 339 R N 0.876 121.364 120.500 -0.020 0.000 2.490 339 R HA 0.607 4.947 4.340 -0.001 0.000 0.278 339 R C -1.064 175.200 176.300 -0.060 0.000 1.069 339 R CA -0.560 55.522 56.100 -0.030 0.000 1.080 339 R CB 1.491 31.777 30.300 -0.023 0.000 1.030 339 R HN 0.312 nan 8.270 nan 0.000 0.491 340 V N 2.854 122.737 119.914 -0.053 0.000 2.709 340 V HA 0.330 4.450 4.120 -0.001 0.000 0.308 340 V C -0.508 175.547 176.094 -0.064 0.000 1.062 340 V CA -0.853 61.407 62.300 -0.067 0.000 0.901 340 V CB 2.247 34.046 31.823 -0.039 0.000 1.003 340 V HN 0.428 nan 8.190 nan 0.000 0.425 341 V N 3.743 123.606 119.914 -0.085 0.000 2.417 341 V HA 0.456 4.576 4.120 -0.001 0.000 0.291 341 V C -0.150 175.904 176.094 -0.067 0.000 1.024 341 V CA -0.630 61.617 62.300 -0.087 0.000 0.861 341 V CB 1.756 33.509 31.823 -0.116 0.000 0.985 341 V HN 0.931 nan 8.190 nan 0.000 0.436 342 E N 2.559 122.732 120.200 -0.045 0.000 2.175 342 E HA 0.459 4.808 4.350 -0.001 0.000 0.278 342 E C 0.223 176.821 176.600 -0.004 0.000 0.969 342 E CA -0.325 56.067 56.400 -0.013 0.000 0.796 342 E CB 2.038 31.735 29.700 -0.006 0.000 1.104 342 E HN 0.887 nan 8.360 nan 0.000 0.395 343 T N -0.078 114.494 114.554 0.031 0.000 2.759 343 T HA 0.304 4.654 4.350 -0.001 0.000 0.181 343 T C 1.230 175.960 174.700 0.050 0.000 0.682 343 T CA 0.031 62.139 62.100 0.013 0.000 2.176 343 T CB -0.809 68.062 68.868 0.004 0.000 2.720 343 T HN 0.487 nan 8.240 nan 0.000 0.380 350 A N 0.241 123.035 122.820 -0.042 0.000 2.134 350 A HA 0.534 4.853 4.320 -0.001 0.000 0.223 350 A C 1.063 178.615 177.584 -0.053 0.000 1.738 350 A CA 1.011 53.032 52.037 -0.026 0.000 0.722 350 A CB 0.172 19.173 19.000 0.002 0.000 1.346 350 A HN 0.172 nan 8.150 nan 0.000 0.557 351 E N -0.032 120.112 120.200 -0.093 0.000 2.968 351 E HA 0.164 4.514 4.350 -0.001 0.000 0.202 351 E C -0.717 175.696 176.600 -0.311 0.000 0.979 351 E CA -0.270 56.055 56.400 -0.126 0.000 1.192 351 E CB 0.668 30.336 29.700 -0.053 0.000 1.059 351 E HN 0.332 nan 8.360 nan 0.000 0.470 352 R N 1.054 121.295 120.500 -0.432 0.000 2.491 352 R HA 0.063 4.402 4.340 -0.001 0.000 0.283 352 R C 1.065 177.146 176.300 -0.366 0.000 1.072 352 R CA 0.248 55.901 56.100 -0.744 0.000 1.048 352 R CB 0.835 30.832 30.300 -0.504 0.000 0.983 352 R HN 0.217 nan 8.270 nan 0.000 0.450 353 E N 1.869 121.880 120.200 -0.315 0.000 2.318 353 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 353 E C -0.124 176.438 176.600 -0.065 0.000 0.998 353 E CA 0.615 56.937 56.400 -0.129 0.000 0.859 353 E CB 0.510 30.167 29.700 -0.072 0.000 0.812 353 E HN 0.616 nan 8.360 nan 0.000 0.492 354 Q N -1.847 117.916 119.800 -0.062 0.000 2.702 354 Q HA 0.091 4.431 4.340 -0.001 0.000 0.289 354 Q C -1.645 174.404 176.000 0.082 0.000 0.923 354 Q CA -0.995 54.834 55.803 0.043 0.000 0.787 354 Q CB -0.080 28.703 28.738 0.075 0.000 1.476 354 Q HN 0.130 nan 8.270 nan 0.000 0.402 355 W N 3.770 125.082 121.300 0.020 0.000 2.308 355 W HA 0.298 4.958 4.660 -0.001 0.000 0.324 355 W C -0.978 175.590 176.519 0.081 0.000 1.387 355 W CA 1.069 58.450 57.345 0.060 0.000 1.250 355 W CB 0.679 30.175 29.460 0.059 0.000 1.257 355 W HN 0.715 nan 8.180 nan 0.000 0.554 356 D N 4.166 124.150 120.400 -0.694 0.000 2.581 356 D HA 0.203 4.843 4.640 -0.001 0.000 0.232 356 D C -1.655 173.996 176.300 -1.082 0.000 1.143 356 D CA -0.682 52.931 54.000 -0.645 0.000 0.881 356 D CB 1.898 42.586 40.800 -0.187 0.000 1.500 356 D HN 0.220 nan 8.370 nan 0.000 0.458 357 D N 0.148 120.119 120.400 -0.714 0.000 2.408 357 D HA 0.352 4.991 4.640 -0.001 0.000 0.261 357 D C 0.251 176.467 176.300 -0.141 0.000 1.190 357 D CA -0.505 53.234 54.000 -0.435 0.000 0.910 357 D CB 1.086 41.746 40.800 -0.234 0.000 1.097 357 D HN 0.583 nan 8.370 nan 0.000 0.522 358 G N 2.479 111.206 108.800 -0.123 0.000 3.518 358 G HA2 0.023 3.983 3.960 -0.001 0.000 0.273 358 G HA3 0.023 3.983 3.960 -0.001 0.000 0.273 358 G C 0.560 175.422 174.900 -0.063 0.000 1.199 358 G CA -0.364 44.695 45.100 -0.067 0.000 0.899 358 G HN 0.250 nan 8.290 nan 0.000 0.533 359 N N 0.444 119.114 118.700 -0.050 0.000 2.463 359 N HA 0.292 5.032 4.740 -0.001 0.000 0.270 359 N C 0.849 176.332 175.510 -0.046 0.000 1.205 359 N CA -0.377 52.642 53.050 -0.051 0.000 0.974 359 N CB 0.453 38.927 38.487 -0.021 0.000 1.197 359 N HN 0.123 nan 8.380 nan 0.000 0.504 360 N N -1.043 117.620 118.700 -0.062 0.000 2.926 360 N HA -0.157 4.582 4.740 -0.001 0.000 0.249 360 N C -0.938 174.566 175.510 -0.010 0.000 1.100 360 N CA 0.210 53.245 53.050 -0.025 0.000 0.777 360 N CB -0.895 37.598 38.487 0.009 0.000 1.112 360 N HN 0.318 nan 8.380 nan 0.000 0.552 361 V N -1.707 118.189 119.914 -0.031 0.000 2.953 361 V HA 0.709 4.829 4.120 -0.001 0.000 0.304 361 V C 0.854 177.012 176.094 0.107 0.000 1.073 361 V CA -0.508 61.783 62.300 -0.014 0.000 1.064 361 V CB 1.924 33.728 31.823 -0.031 0.000 1.047 361 V HN -0.005 nan 8.190 nan 0.000 0.478 362 V N 3.691 123.687 119.914 0.137 0.000 2.513 362 V HA 0.497 4.616 4.120 -0.001 0.000 0.299 362 V C 0.083 176.261 176.094 0.140 0.000 1.035 362 V CA -0.399 62.030 62.300 0.215 0.000 0.889 362 V CB 1.386 33.327 31.823 0.196 0.000 0.988 362 V HN 1.249 nan 8.190 nan 0.000 0.440 363 C N 6.339 125.723 119.300 0.139 0.000 2.527 363 C HA 0.351 4.811 4.460 -0.001 0.000 0.396 363 C C 1.652 176.679 174.990 0.061 0.000 1.289 363 C CA -0.368 58.703 59.018 0.089 0.000 2.047 363 C CB 0.293 28.089 27.740 0.094 0.000 2.568 363 C HN 0.941 nan 8.230 nan 0.000 0.573 364 L N 1.781 123.025 121.223 0.035 0.000 2.463 364 L HA 0.184 4.524 4.340 -0.001 0.000 0.219 364 L C 0.887 177.759 176.870 0.003 0.000 1.088 364 L CA 0.715 55.560 54.840 0.009 0.000 0.849 364 L CB -0.214 41.842 42.059 -0.006 0.000 1.012 364 L HN 0.889 nan 8.230 nan 0.000 0.468 365 E N -2.347 117.860 120.200 0.013 0.000 2.411 365 E HA 0.263 4.613 4.350 -0.001 0.000 0.279 365 E C -2.902 173.707 176.600 0.015 0.000 1.132 365 E CA -1.789 54.616 56.400 0.008 0.000 0.876 365 E CB 0.455 30.153 29.700 -0.003 0.000 1.335 365 E HN -0.324 nan 8.360 nan 0.000 0.436 366 P HA 0.117 nan 4.420 nan 0.000 0.262 366 P C 0.587 177.895 177.300 0.014 0.000 1.199 366 P CA 2.019 65.129 63.100 0.016 0.000 0.763 366 P CB 0.425 32.125 31.700 -0.000 0.000 0.790 367 G N 1.603 110.416 108.800 0.022 0.000 2.159 367 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.256 367 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.256 367 G C -0.068 174.837 174.900 0.008 0.000 0.977 367 G CA -0.132 44.975 45.100 0.013 0.000 0.652 367 G HN 0.525 nan 8.290 nan 0.000 0.531 368 V N -0.080 119.841 119.914 0.012 0.000 2.588 368 V HA 0.834 4.953 4.120 -0.001 0.000 0.304 368 V C -0.100 176.006 176.094 0.020 0.000 1.042 368 V CA -0.751 61.554 62.300 0.009 0.000 0.877 368 V CB 2.025 33.850 31.823 0.003 0.000 0.996 368 V HN 0.361 nan 8.190 nan 0.000 0.425 369 V N 4.389 124.314 119.914 0.019 0.000 3.114 369 V HA 0.606 4.725 4.120 -0.001 0.000 0.308 369 V C -1.056 175.058 176.094 0.033 0.000 1.168 369 V CA -0.526 61.791 62.300 0.029 0.000 1.015 369 V CB 3.010 34.843 31.823 0.016 0.000 1.050 369 V HN 0.594 nan 8.190 nan 0.000 0.433 370 V N 2.822 122.769 119.914 0.054 0.000 2.448 370 V HA 0.933 5.053 4.120 -0.001 0.000 0.295 370 V C 0.470 176.552 176.094 -0.020 0.000 1.025 370 V CA 0.353 62.692 62.300 0.065 0.000 0.859 370 V CB 1.198 33.148 31.823 0.212 0.000 0.988 370 V HN 1.067 nan 8.190 nan 0.000 0.431 371 G N 2.692 111.455 108.800 -0.061 0.000 3.022 371 G HA2 0.602 4.562 3.960 -0.001 0.000 0.284 371 G HA3 0.602 4.562 3.960 -0.001 0.000 0.284 371 G C -1.726 173.102 174.900 -0.121 0.000 1.375 371 G CA -0.694 44.318 45.100 -0.146 0.000 0.902 371 G HN 0.431 nan 8.290 nan 0.000 0.538 372 Y N 0.733 121.018 120.300 -0.025 0.000 2.310 372 Y HA 0.168 4.718 4.550 -0.001 0.000 0.326 372 Y C 1.759 177.655 175.900 -0.008 0.000 1.151 372 Y CA -0.544 57.543 58.100 -0.021 0.000 1.195 372 Y CB 1.743 40.196 38.460 -0.013 0.000 1.210 372 Y HN 0.720 nan 8.280 nan 0.000 0.483 373 D N 1.602 122.120 120.400 0.196 0.000 2.133 373 D HA -0.282 4.357 4.640 -0.001 0.000 0.195 373 D C 1.519 177.869 176.300 0.083 0.000 0.997 373 D CA 1.719 55.781 54.000 0.103 0.000 0.840 373 D CB -0.348 40.497 40.800 0.075 0.000 0.947 373 D HN 0.668 nan 8.370 nan 0.000 0.452 374 R N 0.020 120.568 120.500 0.081 0.000 2.241 374 R HA 0.020 4.360 4.340 -0.001 0.000 0.224 374 R C 0.388 176.728 176.300 0.067 0.000 1.101 374 R CA 0.831 56.967 56.100 0.060 0.000 0.995 374 R CB -0.713 29.607 30.300 0.034 0.000 0.870 374 R HN 0.046 nan 8.270 nan 0.000 0.463 375 N N 1.670 120.415 118.700 0.075 0.000 3.209 375 N HA 0.003 4.743 4.740 -0.001 0.000 0.309 375 N C 0.385 175.915 175.510 0.032 0.000 1.384 375 N CA 0.531 53.606 53.050 0.042 0.000 1.173 375 N CB 1.123 39.626 38.487 0.027 0.000 1.460 375 N HN 0.390 nan 8.380 nan 0.000 0.534 376 T N -1.781 112.806 114.554 0.056 0.000 2.622 376 T HA -0.273 4.077 4.350 -0.001 0.000 0.266 376 T C 1.830 176.568 174.700 0.064 0.000 1.047 376 T CA 0.957 63.091 62.100 0.057 0.000 1.159 376 T CB -0.713 68.198 68.868 0.072 0.000 0.863 376 T HN 0.340 nan 8.240 nan 0.000 0.422 377 Y N 2.639 122.926 120.300 -0.023 0.000 2.081 377 Y HA -0.176 4.374 4.550 -0.001 0.000 0.280 377 Y C 2.721 178.597 175.900 -0.041 0.000 1.163 377 Y CA 2.033 60.114 58.100 -0.031 0.000 1.135 377 Y CB -1.108 37.328 38.460 -0.040 0.000 0.970 377 Y HN 0.292 nan 8.280 nan 0.000 0.498 378 T N 0.887 115.264 114.554 -0.295 0.000 2.708 378 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 378 T C 1.652 176.206 174.700 -0.243 0.000 1.037 378 T CA 1.536 63.430 62.100 -0.344 0.000 1.146 378 T CB -0.418 68.346 68.868 -0.175 0.000 0.865 378 T HN 0.347 nan 8.240 nan 0.000 0.435 379 N N 0.809 119.427 118.700 -0.136 0.000 2.137 379 N HA -0.090 4.649 4.740 -0.001 0.000 0.190 379 N C 2.005 177.454 175.510 -0.102 0.000 1.017 379 N CA 1.319 54.315 53.050 -0.090 0.000 0.859 379 N CB -0.798 37.667 38.487 -0.037 0.000 1.002 379 N HN 0.348 nan 8.380 nan 0.000 0.428 380 T N 1.326 115.806 114.554 -0.124 0.000 2.746 380 T HA 0.023 4.373 4.350 -0.001 0.000 0.267 380 T C 2.002 176.616 174.700 -0.143 0.000 1.039 380 T CA 0.568 62.605 62.100 -0.105 0.000 1.142 380 T CB -0.127 68.697 68.868 -0.073 0.000 0.866 380 T HN 0.170 nan 8.240 nan 0.000 0.444 381 L N 0.501 121.575 121.223 -0.248 0.000 2.201 381 L HA -0.028 4.312 4.340 -0.001 0.000 0.212 381 L C 2.220 179.005 176.870 -0.142 0.000 1.105 381 L CA 0.438 55.146 54.840 -0.220 0.000 0.775 381 L CB -0.438 41.424 42.059 -0.329 0.000 0.913 381 L HN 0.236 nan 8.230 nan 0.000 0.440 382 L N -0.160 120.985 121.223 -0.130 0.000 2.141 382 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 382 L C 2.630 179.462 176.870 -0.063 0.000 1.094 382 L CA 1.634 56.421 54.840 -0.090 0.000 0.763 382 L CB -1.036 40.976 42.059 -0.079 0.000 0.908 382 L HN 0.240 nan 8.230 nan 0.000 0.437 383 R N -0.509 119.955 120.500 -0.059 0.000 2.119 383 R HA -0.115 4.225 4.340 -0.001 0.000 0.222 383 R C 2.144 178.423 176.300 -0.035 0.000 1.088 383 R CA 0.688 56.764 56.100 -0.040 0.000 0.984 383 R CB -0.094 30.187 30.300 -0.032 0.000 0.884 383 R HN 0.232 nan 8.270 nan 0.000 0.447 384 K N 0.789 121.163 120.400 -0.044 0.000 2.148 384 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 384 K C 1.401 177.982 176.600 -0.032 0.000 1.050 384 K CA 1.178 57.444 56.287 -0.034 0.000 0.942 384 K CB 0.107 32.585 32.500 -0.037 0.000 0.724 384 K HN 0.130 nan 8.250 nan 0.000 0.446 385 A N -0.028 122.767 122.820 -0.041 0.000 2.302 385 A HA 0.260 4.579 4.320 -0.001 0.000 0.219 385 A C 1.038 178.607 177.584 -0.025 0.000 1.243 385 A CA 0.580 52.596 52.037 -0.034 0.000 0.856 385 A CB -0.310 18.663 19.000 -0.045 0.000 0.893 385 A HN 0.511 nan 8.150 nan 0.000 0.491 386 G N -1.740 107.046 108.800 -0.023 0.000 2.157 386 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.239 386 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.239 386 G C 0.090 174.982 174.900 -0.014 0.000 0.982 386 G CA 0.053 45.144 45.100 -0.016 0.000 0.650 386 G HN 0.835 nan 8.290 nan 0.000 0.527 387 V N 0.843 120.745 119.914 -0.020 0.000 2.481 387 V HA 0.536 4.655 4.120 -0.001 0.000 0.286 387 V C 0.651 176.736 176.094 -0.015 0.000 1.042 387 V CA -0.758 61.533 62.300 -0.015 0.000 0.928 387 V CB 1.909 33.719 31.823 -0.022 0.000 0.986 387 V HN 0.379 nan 8.190 nan 0.000 0.462 388 E N 2.937 123.131 120.200 -0.009 0.000 2.259 388 E HA 0.369 4.718 4.350 -0.001 0.000 0.281 388 E C -1.376 175.221 176.600 -0.006 0.000 1.037 388 E CA -0.339 56.056 56.400 -0.007 0.000 0.854 388 E CB 1.490 31.186 29.700 -0.005 0.000 1.051 388 E HN 0.503 nan 8.360 nan 0.000 0.409 389 V N 7.299 127.208 119.914 -0.007 0.000 2.313 389 V HA 0.270 4.389 4.120 -0.001 0.000 0.278 389 V C 0.094 176.191 176.094 0.004 0.000 1.017 389 V CA -0.514 61.783 62.300 -0.005 0.000 0.823 389 V CB 0.954 32.768 31.823 -0.015 0.000 1.010 389 V HN 0.644 nan 8.190 nan 0.000 0.443 390 I N 5.309 125.886 120.570 0.013 0.000 2.371 390 I HA 0.365 4.534 4.170 -0.001 0.000 0.290 390 I C 0.808 176.945 176.117 0.032 0.000 1.028 390 I CA 0.195 61.508 61.300 0.022 0.000 1.345 390 I CB 1.584 39.602 38.000 0.030 0.000 1.407 390 I HN 0.681 nan 8.210 nan 0.000 0.501 391 T N 5.216 119.792 114.554 0.036 0.000 2.940 391 T HA 0.821 5.170 4.350 -0.001 0.000 0.288 391 T C -0.330 174.411 174.700 0.068 0.000 1.033 391 T CA -0.771 61.358 62.100 0.048 0.000 1.033 391 T CB 1.979 70.880 68.868 0.056 0.000 1.079 391 T HN 0.501 nan 8.240 nan 0.000 0.496 392 I N -1.633 118.992 120.570 0.092 0.000 3.042 392 I HA 0.717 4.887 4.170 -0.001 0.000 0.310 392 I C -0.175 176.047 176.117 0.175 0.000 1.117 392 I CA -1.237 60.129 61.300 0.110 0.000 1.003 392 I CB 2.165 40.202 38.000 0.063 0.000 1.228 392 I HN 0.660 nan 8.210 nan 0.000 0.443 393 S N 1.694 117.466 115.700 0.120 0.000 2.505 393 S HA 0.493 4.963 4.470 -0.001 0.000 0.276 393 S C 0.888 175.493 174.600 0.009 0.000 1.274 393 S CA 0.093 58.337 58.200 0.074 0.000 1.053 393 S CB 1.024 64.243 63.200 0.032 0.000 0.919 393 S HN 0.805 nan 8.310 nan 0.000 0.490 394 A N 4.537 127.218 122.820 -0.231 0.000 2.169 394 A HA 0.126 4.446 4.320 -0.001 0.000 0.212 394 A C 2.163 179.537 177.584 -0.351 0.000 1.153 394 A CA 0.935 52.482 52.037 -0.816 0.000 0.756 394 A CB -0.706 17.536 19.000 -1.263 0.000 0.813 394 A HN 0.832 nan 8.150 nan 0.000 0.471 395 S N 0.461 116.074 115.700 -0.145 0.000 2.393 395 S HA -0.241 4.228 4.470 -0.001 0.000 0.235 395 S C 1.740 176.341 174.600 0.002 0.000 1.061 395 S CA 1.996 60.173 58.200 -0.039 0.000 1.129 395 S CB -0.193 63.021 63.200 0.024 0.000 1.011 395 S HN 0.710 nan 8.310 nan 0.000 0.436 396 E N -0.298 119.913 120.200 0.018 0.000 2.256 396 E HA 0.213 4.563 4.350 -0.001 0.000 0.198 396 E C 2.143 178.799 176.600 0.093 0.000 0.908 396 E CA -0.009 56.437 56.400 0.077 0.000 0.915 396 E CB -0.575 29.173 29.700 0.081 0.000 0.890 396 E HN 0.247 nan 8.360 nan 0.000 0.484 397 L N 1.376 122.643 121.223 0.073 0.000 2.012 397 L HA -0.054 4.286 4.340 -0.001 0.000 0.210 397 L C 2.407 179.377 176.870 0.166 0.000 1.073 397 L CA 2.163 57.099 54.840 0.159 0.000 0.748 397 L CB -1.771 40.416 42.059 0.212 0.000 0.891 397 L HN 0.218 nan 8.230 nan 0.000 0.431 398 G N -0.599 108.142 108.800 -0.099 0.000 2.505 398 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.220 398 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.220 398 G C 1.633 176.526 174.900 -0.012 0.000 1.145 398 G CA 0.566 45.545 45.100 -0.201 0.000 0.761 398 G HN 0.358 nan 8.290 nan 0.000 0.571 399 R N 0.689 121.198 120.500 0.014 0.000 2.421 399 R HA -0.033 4.306 4.340 -0.001 0.000 0.208 399 R C 2.208 178.501 176.300 -0.012 0.000 1.103 399 R CA 0.381 56.499 56.100 0.031 0.000 1.065 399 R CB -0.233 30.121 30.300 0.090 0.000 0.839 399 R HN 0.359 nan 8.270 nan 0.000 0.480 400 G N -0.135 108.692 108.800 0.046 0.000 3.088 400 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.217 400 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.217 400 G C 0.166 174.957 174.900 -0.182 0.000 1.159 400 G CA -0.427 44.643 45.100 -0.050 0.000 0.760 400 G HN 0.271 nan 8.290 nan 0.000 0.550 401 R N -1.646 118.789 120.500 -0.107 0.000 3.774 401 R HA -0.134 4.205 4.340 -0.001 0.000 0.320 401 R C 0.549 176.727 176.300 -0.204 0.000 1.175 401 R CA 0.446 56.458 56.100 -0.148 0.000 0.849 401 R CB -2.156 28.012 30.300 -0.220 0.000 1.365 401 R HN 0.575 nan 8.270 nan 0.000 0.502 402 G N -0.811 107.953 108.800 -0.059 0.000 2.719 402 G HA2 0.658 4.618 3.960 -0.001 0.000 0.298 402 G HA3 0.658 4.618 3.960 -0.001 0.000 0.298 402 G C -0.120 174.967 174.900 0.312 0.000 1.411 402 G CA -0.028 45.059 45.100 -0.023 0.000 0.991 402 G HN 0.232 nan 8.290 nan 0.000 0.509 403 G N -0.271 108.624 108.800 0.158 0.000 2.828 403 G HA2 0.534 4.494 3.960 -0.001 0.000 0.244 403 G HA3 0.534 4.494 3.960 -0.001 0.000 0.244 403 G C 1.268 176.066 174.900 -0.169 0.000 1.365 403 G CA 0.353 45.389 45.100 -0.107 0.000 1.041 403 G HN 1.153 nan 8.290 nan 0.000 0.560 404 G N -1.262 107.303 108.800 -0.392 0.000 2.491 404 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.218 404 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.218 404 G C 1.015 175.961 174.900 0.077 0.000 1.180 404 G CA 0.980 45.933 45.100 -0.244 0.000 0.774 404 G HN 0.628 nan 8.290 nan 0.000 0.562 408 T N -1.400 113.298 114.554 0.240 0.000 2.885 408 T HA 0.595 4.945 4.350 -0.001 0.000 0.285 408 T C -0.670 174.078 174.700 0.081 0.000 1.019 408 T CA -0.757 61.440 62.100 0.162 0.000 1.010 408 T CB 2.704 71.650 68.868 0.129 0.000 1.022 408 T HN 0.290 nan 8.240 nan 0.000 0.466 409 C N 4.752 124.107 119.300 0.090 0.000 2.437 409 C HA 0.570 5.029 4.460 -0.001 0.000 0.307 409 C C -2.895 172.146 174.990 0.084 0.000 1.093 409 C CA -1.845 57.246 59.018 0.121 0.000 1.463 409 C CB -0.487 27.370 27.740 0.194 0.000 1.926 409 C HN 0.731 nan 8.230 nan 0.000 0.420 410 P HA 0.243 nan 4.420 nan 0.000 0.267 410 P C 0.388 177.603 177.300 -0.142 0.000 1.205 410 P CA 0.509 63.588 63.100 -0.035 0.000 0.765 410 P CB 0.594 32.288 31.700 -0.011 0.000 0.828 411 I N 1.853 122.208 120.570 -0.358 0.000 3.718 411 I HA 0.067 4.237 4.170 -0.001 0.000 0.297 411 I C 0.046 175.804 176.117 -0.599 0.000 1.220 411 I CA 0.452 61.218 61.300 -0.890 0.000 1.381 411 I CB 0.558 38.065 38.000 -0.823 0.000 1.238 411 I HN 0.022 nan 8.210 nan 0.000 0.448 412 V N 2.325 122.043 119.914 -0.326 0.000 2.482 412 V HA 0.475 4.594 4.120 -0.001 0.000 0.295 412 V C -0.573 175.462 176.094 -0.097 0.000 1.026 412 V CA -0.551 61.633 62.300 -0.192 0.000 0.856 412 V CB 1.836 33.565 31.823 -0.157 0.000 1.001 412 V HN 0.213 nan 8.190 nan 0.000 0.424 413 R N 2.621 123.097 120.500 -0.040 0.000 2.564 413 R HA 0.485 4.825 4.340 -0.001 0.000 0.284 413 R C -1.387 174.998 176.300 0.141 0.000 1.031 413 R CA -0.571 55.541 56.100 0.019 0.000 0.904 413 R CB 1.936 32.235 30.300 -0.001 0.000 1.199 413 R HN 0.681 nan 8.270 nan 0.000 0.443 414 D N 4.365 124.838 120.400 0.122 0.000 2.383 414 D HA 0.327 4.966 4.640 -0.001 0.000 0.248 414 D C -2.082 174.306 176.300 0.148 0.000 1.170 414 D CA -1.171 52.921 54.000 0.154 0.000 0.977 414 D CB 1.277 42.114 40.800 0.062 0.000 1.120 414 D HN 0.345 nan 8.370 nan 0.000 0.481 415 P HA 0.490 nan 4.420 nan 0.000 0.304 415 P C -0.669 176.630 177.300 -0.001 0.000 1.310 415 P CA -0.544 62.619 63.100 0.106 0.000 0.796 415 P CB 1.535 33.307 31.700 0.120 0.000 1.297 416 I N -3.737 116.788 120.570 -0.074 0.000 2.969 416 I HA 0.483 4.652 4.170 -0.001 0.000 0.307 416 I C -0.824 175.097 176.117 -0.326 0.000 1.149 416 I CA -1.194 59.974 61.300 -0.220 0.000 1.008 416 I CB 2.164 39.973 38.000 -0.319 0.000 1.232 416 I HN 0.012 nan 8.210 nan 0.000 0.435 417 D N 3.420 123.643 120.400 -0.294 0.000 2.371 417 D HA 0.276 4.915 4.640 -0.001 0.000 0.256 417 D C -0.947 175.153 176.300 -0.333 0.000 1.193 417 D CA 0.733 54.601 54.000 -0.220 0.000 0.881 417 D CB 0.903 41.628 40.800 -0.125 0.000 1.143 417 D HN 0.449 nan 8.370 nan 0.000 0.473 418 Y N 0.000 120.307 120.300 0.011 0.000 2.660 418 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 418 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 418 Y CB 0.000 38.472 38.460 0.019 0.000 1.050 418 Y HN 0.000 nan 8.280 nan 0.000 0.758