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 2ord_1_B DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHXY LXNTYSRFPA TFVYGKGSWI YDEKGNAYLD FTSGIAVNVL DATA SEQUENCE GHSHPRLVEA IKDQAEKLIH CSNLFWNRPQ XELAELLSKN TFGGKVFFAN DATA SEQUENCE TGTEANEAAI KIARKYGKKK SEKKYRILSA HNSFHGRTLG SLTATGQPKY DATA SEQUENCE QKPFEPLVPG FEYFEFNNVE DLRRKXSEDV CAVFLEPIQG ESGIVPATKE DATA SEQUENCE FLEEARKLCD EYDALLVFDE VQCGXGRTGK LFAYQKYGVV PDVLTTAKGL DATA SEQUENCE GGGVPIGAVI VNERANVLEP GDHGTTFGGN PLACRAGVTV IKELTKEGFL DATA SEQUENCE EEVEEKGNYL XKKLQEXKEE YDVVADVRGX GLXIGIQFRE EVSNREVATK DATA SEQUENCE CFENKLLVVP AGNNTIRFLP PLTVEYGEID LAVETLKKVL QGI 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.635 176.600 0.058 0.000 0.988 -7 K CA 0.000 56.309 56.287 0.037 0.000 0.838 -7 K CB 0.000 32.520 32.500 0.034 0.000 1.064 -6 I N 3.516 124.087 120.570 0.000 0.000 2.496 -6 I HA 0.386 4.556 4.170 0.001 0.000 0.285 -6 I C 0.388 176.524 176.117 0.031 0.000 1.080 -6 I CA -0.336 60.892 61.300 -0.120 0.000 1.404 -6 I CB 0.758 38.568 38.000 -0.318 0.000 1.403 -6 I HN 0.743 nan 8.210 nan 0.000 0.539 -5 H N 5.978 125.050 119.070 0.003 0.000 3.046 -5 H HA 0.147 4.703 4.556 0.001 0.000 0.363 -5 H C 0.409 175.793 175.328 0.094 0.000 1.203 -5 H CA -0.585 55.465 56.048 0.005 0.000 1.169 -5 H CB 1.607 31.323 29.762 -0.077 0.000 1.851 -5 H HN 0.767 nan 8.280 nan 0.000 0.546 -4 H N 2.701 121.533 119.070 -0.397 0.000 2.489 -4 H HA -0.096 4.460 4.556 0.001 0.000 0.293 -4 H C 0.636 176.156 175.328 0.320 0.000 1.066 -4 H CA 1.511 57.532 56.048 -0.046 0.000 1.305 -4 H CB -0.288 29.365 29.762 -0.182 0.000 1.386 -4 H HN 0.694 nan 8.280 nan 0.000 0.551 -3 H N -0.741 118.420 119.070 0.151 0.000 2.422 -3 H HA -0.132 4.424 4.556 0.001 0.000 0.298 -3 H C 2.031 177.592 175.328 0.388 0.000 1.098 -3 H CA 1.409 57.617 56.048 0.265 0.000 1.315 -3 H CB 0.194 30.066 29.762 0.184 0.000 1.382 -3 H HN 0.499 nan 8.280 nan 0.000 0.523 -2 H N -1.064 118.232 119.070 0.377 0.000 2.422 -2 H HA 0.022 4.578 4.556 0.001 0.000 0.303 -2 H C 1.656 176.942 175.328 -0.070 0.000 1.033 -2 H CA 0.732 56.871 56.048 0.152 0.000 1.335 -2 H CB 0.237 30.091 29.762 0.152 0.000 1.458 -2 H HN 0.198 nan 8.280 nan 0.000 0.556 -1 H N 0.005 119.098 119.070 0.037 0.000 2.559 -1 H HA 0.054 4.611 4.556 0.001 0.000 0.273 -1 H C 0.324 175.621 175.328 -0.052 0.000 1.000 -1 H CA 0.761 56.826 56.048 0.029 0.000 1.195 -1 H CB -0.646 29.253 29.762 0.229 0.000 1.368 -1 H HN 0.630 nan 8.280 nan 0.000 0.592 6 T N -2.377 112.072 114.554 -0.175 0.000 3.040 6 T HA 0.310 4.660 4.350 0.001 0.000 0.250 6 T C 0.043 174.419 174.700 -0.540 0.000 1.058 6 T CA 0.656 62.519 62.100 -0.395 0.000 0.988 6 T CB 0.020 68.522 68.868 -0.610 0.000 0.993 6 T HN 0.184 nan 8.240 nan 0.000 0.519 7 Y N 0.720 121.009 120.300 -0.018 0.000 2.499 7 Y HA 0.653 5.204 4.550 0.001 0.000 0.347 7 Y C 0.065 175.925 175.900 -0.067 0.000 0.987 7 Y CA -1.714 56.362 58.100 -0.040 0.000 1.044 7 Y CB 2.161 40.598 38.460 -0.038 0.000 1.245 7 Y HN -0.038 nan 8.280 nan 0.000 0.461 8 S N 3.591 119.336 115.700 0.076 0.000 2.404 8 S HA 0.505 4.975 4.470 0.001 0.000 0.309 8 S C -0.518 173.998 174.600 -0.141 0.000 1.076 8 S CA -0.673 57.492 58.200 -0.058 0.000 1.095 8 S CB -0.291 62.850 63.200 -0.098 0.000 0.972 8 S HN 0.613 nan 8.310 nan 0.000 0.484 9 R N 2.936 123.335 120.500 -0.169 0.000 2.668 9 R HA 0.433 4.774 4.340 0.001 0.000 0.279 9 R C -0.780 175.292 176.300 -0.381 0.000 0.976 9 R CA -0.620 55.349 56.100 -0.219 0.000 0.978 9 R CB 0.900 31.108 30.300 -0.154 0.000 1.133 9 R HN 0.481 nan 8.270 nan 0.000 0.484 10 F N 2.231 121.972 119.950 -0.348 0.000 2.418 10 F HA 0.168 4.696 4.527 0.001 0.000 0.341 10 F C -1.102 174.318 175.800 -0.632 0.000 1.120 10 F CA -1.729 55.903 58.000 -0.614 0.000 1.232 10 F CB 0.445 38.940 39.000 -0.841 0.000 1.175 10 F HN 0.271 nan 8.300 nan 0.000 0.569 11 P HA 0.267 nan 4.420 nan 0.000 0.225 11 P C -1.215 175.929 177.300 -0.259 0.000 1.813 11 P CA 0.192 63.095 63.100 -0.328 0.000 1.013 11 P CB 0.047 31.750 31.700 0.006 0.000 1.961 12 A N 1.013 123.510 122.820 -0.539 0.000 2.422 12 A HA 0.619 4.940 4.320 0.001 0.000 0.302 12 A C -0.282 176.879 177.584 -0.705 0.000 1.041 12 A CA -0.440 51.283 52.037 -0.525 0.000 0.708 12 A CB 1.227 19.720 19.000 -0.844 0.000 1.257 12 A HN 0.107 nan 8.150 nan 0.000 0.414 13 T N 2.998 117.318 114.554 -0.390 0.000 2.753 13 T HA 0.537 4.887 4.350 0.001 0.000 0.297 13 T C -0.946 173.647 174.700 -0.179 0.000 0.981 13 T CA 0.302 62.253 62.100 -0.247 0.000 0.956 13 T CB -0.475 68.317 68.868 -0.126 0.000 0.936 13 T HN 0.318 nan 8.240 nan 0.000 0.463 14 F N 2.671 122.612 119.950 -0.015 0.000 2.421 14 F HA 0.425 4.952 4.527 0.001 0.000 0.337 14 F C 1.133 176.952 175.800 0.031 0.000 1.105 14 F CA -1.385 56.617 58.000 0.004 0.000 1.049 14 F CB 1.473 40.441 39.000 -0.053 0.000 1.139 14 F HN 0.351 nan 8.300 nan 0.000 0.479 15 V N 0.400 120.496 119.914 0.304 0.000 3.562 15 V HA 0.398 4.519 4.120 0.001 0.000 0.270 15 V C -0.916 175.316 176.094 0.230 0.000 1.418 15 V CA -0.124 62.300 62.300 0.208 0.000 1.033 15 V CB -0.230 31.698 31.823 0.176 0.000 0.820 15 V HN 0.647 nan 8.190 nan 0.000 0.441 16 Y N 0.063 120.404 120.300 0.068 0.000 2.480 16 Y HA 0.758 5.309 4.550 0.001 0.000 0.329 16 Y C -0.359 175.567 175.900 0.043 0.000 1.127 16 Y CA -0.111 57.998 58.100 0.015 0.000 1.037 16 Y CB 1.783 40.205 38.460 -0.063 0.000 1.320 16 Y HN 0.278 nan 8.280 nan 0.000 0.446 17 G N 3.794 112.308 108.800 -0.476 0.000 2.706 17 G HA2 0.568 4.528 3.960 0.001 0.000 0.297 17 G HA3 0.568 4.528 3.960 0.001 0.000 0.297 17 G C -2.371 172.363 174.900 -0.277 0.000 1.403 17 G CA -1.014 43.873 45.100 -0.355 0.000 0.954 17 G HN 0.500 nan 8.290 nan 0.000 0.500 18 K N 0.609 121.059 120.400 0.083 0.000 2.553 18 K HA 0.662 4.983 4.320 0.001 0.000 0.250 18 K C 0.727 177.483 176.600 0.260 0.000 0.953 18 K CA 0.869 57.233 56.287 0.130 0.000 0.800 18 K CB 1.525 34.093 32.500 0.113 0.000 1.243 18 K HN 1.888 nan 8.250 nan 0.000 0.435 19 G N 1.922 110.837 108.800 0.193 0.000 2.591 19 G HA2 -0.315 3.646 3.960 0.001 0.000 0.298 19 G HA3 -0.315 3.646 3.960 0.001 0.000 0.298 19 G C 0.414 175.386 174.900 0.120 0.000 1.195 19 G CA 0.397 45.596 45.100 0.165 0.000 0.989 19 G HN 0.630 nan 8.290 nan 0.000 0.551 20 S N 0.435 116.193 115.700 0.097 0.000 2.605 20 S HA 0.307 4.777 4.470 0.001 0.000 0.217 20 S C -0.236 174.142 174.600 -0.371 0.000 0.958 20 S CA 0.631 58.731 58.200 -0.167 0.000 0.919 20 S CB -0.069 62.974 63.200 -0.260 0.000 0.780 20 S HN 0.391 nan 8.310 nan 0.000 0.507 21 W N 0.587 121.926 121.300 0.064 0.000 2.736 21 W HA 0.717 5.378 4.660 0.001 0.000 0.335 21 W C -0.451 175.983 176.519 -0.141 0.000 1.059 21 W CA -0.708 56.591 57.345 -0.076 0.000 1.226 21 W CB 0.878 30.258 29.460 -0.133 0.000 1.416 21 W HN -0.094 nan 8.180 nan 0.000 0.505 22 I N 2.316 122.791 120.570 -0.158 0.000 2.769 22 I HA 0.495 4.665 4.170 0.001 0.000 0.298 22 I C -1.708 174.210 176.117 -0.332 0.000 1.128 22 I CA -1.174 59.899 61.300 -0.377 0.000 1.031 22 I CB 1.760 39.270 38.000 -0.816 0.000 1.235 22 I HN 0.360 nan 8.210 nan 0.000 0.423 23 Y N 4.241 124.522 120.300 -0.031 0.000 2.409 23 Y HA 0.384 4.935 4.550 0.001 0.000 0.343 23 Y C -0.143 175.995 175.900 0.396 0.000 0.973 23 Y CA -0.926 57.318 58.100 0.239 0.000 1.064 23 Y CB 1.255 39.859 38.460 0.240 0.000 1.207 23 Y HN 0.584 nan 8.280 nan 0.000 0.452 24 D N 0.394 121.180 120.400 0.643 0.000 2.447 24 D HA 0.005 4.646 4.640 0.001 0.000 0.265 24 D C 1.032 177.533 176.300 0.335 0.000 1.250 24 D CA -0.382 53.916 54.000 0.495 0.000 1.046 24 D CB 0.533 41.565 40.800 0.386 0.000 1.095 24 D HN 0.626 nan 8.370 nan 0.000 0.555 25 E N 0.058 120.405 120.200 0.245 0.000 2.347 25 E HA -0.187 4.164 4.350 0.001 0.000 0.196 25 E C 0.863 177.551 176.600 0.146 0.000 1.008 25 E CA 0.892 57.401 56.400 0.180 0.000 0.852 25 E CB -0.291 29.514 29.700 0.176 0.000 0.783 25 E HN 0.539 nan 8.360 nan 0.000 0.505 26 K N -0.002 120.500 120.400 0.169 0.000 2.444 26 K HA 0.147 4.467 4.320 0.001 0.000 0.193 26 K C 0.909 177.591 176.600 0.136 0.000 1.024 26 K CA 0.469 56.834 56.287 0.130 0.000 1.077 26 K CB 0.284 32.861 32.500 0.129 0.000 0.833 26 K HN 0.312 nan 8.250 nan 0.000 0.517 27 G N 1.778 110.694 108.800 0.194 0.000 2.143 27 G HA2 -0.220 3.741 3.960 0.001 0.000 0.249 27 G HA3 -0.220 3.741 3.960 0.001 0.000 0.249 27 G C -0.420 174.655 174.900 0.291 0.000 0.981 27 G CA -0.394 44.840 45.100 0.224 0.000 0.665 27 G HN 0.256 nan 8.290 nan 0.000 0.528 28 N N 1.025 119.891 118.700 0.275 0.000 2.497 28 N HA 0.507 5.247 4.740 0.001 0.000 0.268 28 N C 0.413 176.055 175.510 0.221 0.000 1.171 28 N CA 0.846 54.014 53.050 0.195 0.000 0.948 28 N CB 1.406 39.996 38.487 0.171 0.000 1.069 28 N HN 0.710 nan 8.380 nan 0.000 0.460 29 A N 2.754 125.569 122.820 -0.010 0.000 2.301 29 A HA 0.554 4.875 4.320 0.001 0.000 0.312 29 A C -1.164 176.384 177.584 -0.061 0.000 1.182 29 A CA -0.415 51.510 52.037 -0.187 0.000 0.826 29 A CB 0.298 19.103 19.000 -0.325 0.000 1.134 29 A HN 0.597 nan 8.150 nan 0.000 0.501 30 Y N 1.071 121.331 120.300 -0.066 0.000 2.409 30 Y HA 0.460 5.011 4.550 0.001 0.000 0.343 30 Y C -0.129 175.604 175.900 -0.280 0.000 0.973 30 Y CA -0.936 57.096 58.100 -0.113 0.000 1.064 30 Y CB 1.950 40.308 38.460 -0.170 0.000 1.207 30 Y HN 0.593 nan 8.280 nan 0.000 0.452 31 L N 4.240 125.213 121.223 -0.417 0.000 2.315 31 L HA 0.260 4.601 4.340 0.001 0.000 0.283 31 L C -0.337 176.281 176.870 -0.419 0.000 1.089 31 L CA -0.036 54.262 54.840 -0.902 0.000 0.833 31 L CB -0.022 41.477 42.059 -0.934 0.000 1.170 31 L HN 0.548 nan 8.230 nan 0.000 0.442 32 D N 4.500 124.697 120.400 -0.340 0.000 2.479 32 D HA 0.100 4.741 4.640 0.001 0.000 0.218 32 D C -0.041 176.240 176.300 -0.031 0.000 1.131 32 D CA -0.107 53.808 54.000 -0.142 0.000 0.916 32 D CB 0.091 40.834 40.800 -0.096 0.000 1.022 32 D HN 0.385 nan 8.370 nan 0.000 0.515 33 F N 1.445 121.195 119.950 -0.333 0.000 2.660 33 F HA 0.079 4.606 4.527 0.001 0.000 0.297 33 F C 2.234 177.913 175.800 -0.202 0.000 1.132 33 F CA 0.062 57.857 58.000 -0.343 0.000 1.372 33 F CB 0.001 38.643 39.000 -0.597 0.000 1.003 33 F HN 0.333 nan 8.300 nan 0.000 0.524 34 T N -3.940 110.587 114.554 -0.045 0.000 3.044 34 T HA -0.013 4.337 4.350 0.001 0.000 0.255 34 T C 1.530 176.179 174.700 -0.085 0.000 1.073 34 T CA 0.712 62.793 62.100 -0.032 0.000 1.125 34 T CB -0.508 68.362 68.868 0.004 0.000 0.908 34 T HN 0.204 nan 8.240 nan 0.000 0.480 35 S N 0.875 116.481 115.700 -0.156 0.000 3.462 35 S HA -0.106 4.364 4.470 0.001 0.000 0.370 35 S C 1.435 175.950 174.600 -0.140 0.000 1.028 35 S CA 0.966 59.041 58.200 -0.209 0.000 1.119 35 S CB -2.758 60.313 63.200 -0.214 0.000 0.906 35 S HN 2.286 nan 8.310 nan 0.000 0.471 36 G N 0.852 109.608 108.800 -0.073 0.000 2.273 36 G HA2 -0.210 3.750 3.960 0.001 0.000 0.280 36 G HA3 -0.210 3.750 3.960 0.001 0.000 0.280 36 G C 0.403 175.295 174.900 -0.015 0.000 1.047 36 G CA -0.035 45.055 45.100 -0.018 0.000 0.869 36 G HN 2.040 nan 8.290 nan 0.000 0.502 37 I N -3.490 117.072 120.570 -0.012 0.000 6.793 37 I HA -0.179 3.991 4.170 0.001 0.000 0.126 37 I C 1.402 177.515 176.117 -0.006 0.000 1.828 37 I CA 0.557 61.856 61.300 -0.001 0.000 2.046 37 I CB -1.876 36.128 38.000 0.007 0.000 3.541 37 I HN 2.233 nan 8.210 nan 0.000 0.172 38 A N 1.027 123.829 122.820 -0.029 0.000 2.887 38 A HA -0.187 4.134 4.320 0.001 0.000 0.257 38 A C 0.982 178.549 177.584 -0.029 0.000 1.372 38 A CA 1.233 53.252 52.037 -0.029 0.000 0.879 38 A CB -1.791 17.211 19.000 0.004 0.000 1.082 38 A HN 0.772 nan 8.150 nan 0.000 0.703 39 V N -0.339 119.547 119.914 -0.046 0.000 2.690 39 V HA 0.041 4.162 4.120 0.001 0.000 0.240 39 V C 1.146 177.193 176.094 -0.078 0.000 1.078 39 V CA 1.262 63.537 62.300 -0.041 0.000 1.102 39 V CB -0.267 31.540 31.823 -0.027 0.000 0.800 39 V HN 0.651 nan 8.190 nan 0.000 0.479 40 N N 1.271 119.893 118.700 -0.131 0.000 3.050 40 N HA 0.094 4.835 4.740 0.001 0.000 0.289 40 N C 0.943 176.358 175.510 -0.159 0.000 1.209 40 N CA 0.118 53.062 53.050 -0.177 0.000 1.154 40 N CB 0.998 39.283 38.487 -0.337 0.000 1.444 40 N HN 0.179 nan 8.380 nan 0.000 0.529 41 V N 0.979 120.824 119.914 -0.116 0.000 2.469 41 V HA -0.106 4.014 4.120 0.001 0.000 0.251 41 V C 1.357 177.405 176.094 -0.077 0.000 1.064 41 V CA 1.610 63.852 62.300 -0.098 0.000 1.066 41 V CB -0.012 31.752 31.823 -0.098 0.000 0.667 41 V HN 0.525 nan 8.190 nan 0.000 0.461 42 L N 0.186 121.352 121.223 -0.094 0.000 2.818 42 L HA 0.512 4.852 4.340 0.001 0.000 0.243 42 L C 0.968 177.858 176.870 0.035 0.000 1.185 42 L CA 0.308 55.114 54.840 -0.057 0.000 0.988 42 L CB -0.491 41.410 42.059 -0.264 0.000 1.292 42 L HN 0.513 nan 8.230 nan 0.000 0.519 43 G N -0.101 108.661 108.800 -0.063 0.000 2.782 43 G HA2 -0.220 3.740 3.960 0.001 0.000 0.228 43 G HA3 -0.220 3.740 3.960 0.001 0.000 0.228 43 G C -0.430 174.403 174.900 -0.112 0.000 1.372 43 G CA -0.812 44.220 45.100 -0.114 0.000 0.862 43 G HN 0.260 nan 8.290 nan 0.000 0.547 44 H N 0.312 119.374 119.070 -0.013 0.000 2.764 44 H HA 0.327 4.884 4.556 0.001 0.000 0.341 44 H C 1.432 176.744 175.328 -0.026 0.000 1.072 44 H CA 0.925 56.952 56.048 -0.036 0.000 1.444 44 H CB 0.633 30.355 29.762 -0.067 0.000 1.458 44 H HN 0.957 nan 8.280 nan 0.000 0.572 45 S N 1.779 117.535 115.700 0.094 0.000 3.550 45 S HA -0.223 4.247 4.470 0.001 0.000 0.372 45 S C 0.470 175.104 174.600 0.058 0.000 0.966 45 S CA 0.447 58.668 58.200 0.036 0.000 1.229 45 S CB -1.626 61.541 63.200 -0.055 0.000 0.917 45 S HN 0.650 nan 8.310 nan 0.000 0.496 46 H N 2.324 121.391 119.070 -0.005 0.000 2.964 46 H HA 0.057 4.614 4.556 0.001 0.000 0.328 46 H C -1.281 174.047 175.328 -0.001 0.000 1.030 46 H CA -0.819 55.230 56.048 0.001 0.000 1.445 46 H CB 0.924 30.682 29.762 -0.006 0.000 1.449 46 H HN 0.120 nan 8.280 nan 0.000 0.581 47 P HA -0.144 nan 4.420 nan 0.000 0.216 47 P C 1.289 178.634 177.300 0.075 0.000 1.150 47 P CA 1.343 64.404 63.100 -0.065 0.000 0.837 47 P CB 0.228 31.841 31.700 -0.145 0.000 0.786 48 R N -1.070 119.586 120.500 0.260 0.000 2.090 48 R HA -0.035 4.306 4.340 0.001 0.000 0.228 48 R C 2.371 178.747 176.300 0.127 0.000 1.110 48 R CA 0.650 56.870 56.100 0.201 0.000 0.973 48 R CB -0.982 29.451 30.300 0.221 0.000 0.869 48 R HN 0.153 nan 8.270 nan 0.000 0.440 49 L N 0.708 122.026 121.223 0.158 0.000 2.027 49 L HA -0.131 4.209 4.340 0.001 0.000 0.206 49 L C 2.066 178.960 176.870 0.040 0.000 1.074 49 L CA 1.541 56.412 54.840 0.052 0.000 0.745 49 L CB -0.322 41.755 42.059 0.030 0.000 0.898 49 L HN -0.120 nan 8.230 nan 0.000 0.433 50 V N -0.038 119.908 119.914 0.054 0.000 2.295 50 V HA -0.321 3.799 4.120 0.001 0.000 0.246 50 V C 2.586 178.691 176.094 0.019 0.000 1.049 50 V CA 2.047 64.363 62.300 0.027 0.000 1.024 50 V CB -0.748 31.087 31.823 0.020 0.000 0.648 50 V HN 0.635 nan 8.190 nan 0.000 0.447 51 E N 0.394 120.610 120.200 0.026 0.000 2.085 51 E HA -0.261 4.089 4.350 0.001 0.000 0.194 51 E C 2.210 178.816 176.600 0.010 0.000 0.994 51 E CA 1.570 57.980 56.400 0.017 0.000 0.801 51 E CB -0.231 29.482 29.700 0.022 0.000 0.743 51 E HN 0.561 nan 8.360 nan 0.000 0.453 52 A N 1.029 123.855 122.820 0.010 0.000 1.902 52 A HA -0.149 4.172 4.320 0.001 0.000 0.217 52 A C 2.186 179.767 177.584 -0.006 0.000 1.181 52 A CA 1.380 53.417 52.037 -0.001 0.000 0.623 52 A CB -0.610 18.385 19.000 -0.008 0.000 0.818 52 A HN 0.345 nan 8.150 nan 0.000 0.443 53 I N -0.360 120.207 120.570 -0.005 0.000 2.179 53 I HA -0.297 3.874 4.170 0.001 0.000 0.242 53 I C 2.500 178.614 176.117 -0.006 0.000 1.088 53 I CA 1.697 62.992 61.300 -0.009 0.000 1.357 53 I CB -0.268 37.727 38.000 -0.009 0.000 1.051 53 I HN 0.293 nan 8.210 nan 0.000 0.409 54 K N 0.251 120.650 120.400 -0.001 0.000 2.026 54 K HA -0.250 4.070 4.320 0.001 0.000 0.208 54 K C 1.794 178.393 176.600 -0.001 0.000 1.048 54 K CA 2.076 58.363 56.287 -0.000 0.000 0.929 54 K CB -0.353 32.148 32.500 0.003 0.000 0.713 54 K HN 0.273 nan 8.250 nan 0.000 0.439 55 D N 0.686 121.085 120.400 -0.001 0.000 2.117 55 D HA -0.199 4.441 4.640 0.001 0.000 0.197 55 D C 2.100 178.398 176.300 -0.003 0.000 0.987 55 D CA 1.249 55.248 54.000 -0.002 0.000 0.829 55 D CB 0.110 40.909 40.800 -0.002 0.000 0.961 55 D HN 0.007 nan 8.370 nan 0.000 0.460 56 Q N -0.070 119.727 119.800 -0.006 0.000 2.119 56 Q HA 0.079 4.419 4.340 0.001 0.000 0.201 56 Q C 1.881 177.879 176.000 -0.004 0.000 0.972 56 Q CA 1.701 57.499 55.803 -0.007 0.000 0.847 56 Q CB -0.609 28.120 28.738 -0.014 0.000 0.903 56 Q HN 0.313 nan 8.270 nan 0.000 0.433 57 A N 0.368 123.185 122.820 -0.004 0.000 1.972 57 A HA -0.197 4.124 4.320 0.001 0.000 0.219 57 A C 1.825 179.411 177.584 0.002 0.000 1.169 57 A CA 1.617 53.653 52.037 -0.001 0.000 0.635 57 A CB -0.501 18.497 19.000 -0.003 0.000 0.810 57 A HN 0.527 nan 8.150 nan 0.000 0.446 58 E N -0.505 119.696 120.200 0.001 0.000 2.274 58 E HA -0.134 4.217 4.350 0.001 0.000 0.194 58 E C 1.805 178.406 176.600 0.001 0.000 0.996 58 E CA 1.053 57.453 56.400 0.001 0.000 0.840 58 E CB -0.009 29.691 29.700 0.000 0.000 0.772 58 E HN 0.628 nan 8.360 nan 0.000 0.491 59 K N -0.266 120.134 120.400 0.000 0.000 2.157 59 K HA 0.176 4.496 4.320 0.001 0.000 0.207 59 K C 0.054 176.654 176.600 0.001 0.000 1.030 59 K CA 0.291 56.577 56.287 -0.001 0.000 0.965 59 K CB 0.561 33.059 32.500 -0.003 0.000 0.877 59 K HN -0.116 nan 8.250 nan 0.000 0.460 60 L N 0.299 121.525 121.223 0.004 0.000 2.751 60 L HA 0.254 4.594 4.340 0.001 0.000 0.261 60 L C -0.530 176.352 176.870 0.021 0.000 0.927 60 L CA 0.011 54.858 54.840 0.011 0.000 0.968 60 L CB 1.457 43.516 42.059 0.001 0.000 1.432 60 L HN 0.095 nan 8.230 nan 0.000 0.439 61 I N 2.011 122.608 120.570 0.045 0.000 2.810 61 I HA 0.184 4.355 4.170 0.001 0.000 0.262 61 I C -0.202 175.994 176.117 0.131 0.000 1.131 61 I CA 0.172 61.511 61.300 0.064 0.000 1.453 61 I CB 0.268 38.303 38.000 0.059 0.000 1.161 61 I HN 0.751 nan 8.210 nan 0.000 0.444 62 H N -0.641 118.451 119.070 0.037 0.000 3.099 62 H HA 0.257 4.814 4.556 0.001 0.000 0.342 62 H C -0.061 175.317 175.328 0.082 0.000 1.054 62 H CA -1.289 54.800 56.048 0.070 0.000 1.328 62 H CB 1.484 31.313 29.762 0.112 0.000 1.876 62 H HN 0.200 nan 8.280 nan 0.000 0.495 63 C N 2.743 121.782 119.300 -0.434 0.000 3.580 63 C HA 0.632 5.093 4.460 0.001 0.000 0.337 63 C C 0.474 175.309 174.990 -0.259 0.000 1.412 63 C CA 0.308 59.190 59.018 -0.227 0.000 1.797 63 C CB -1.215 26.524 27.740 -0.002 0.000 2.470 63 C HN 1.320 nan 8.230 nan 0.000 0.691 64 S N 1.273 116.589 115.700 -0.640 0.000 3.661 64 S HA -0.168 4.303 4.470 0.001 0.000 0.772 64 S C -0.327 174.140 174.600 -0.221 0.000 1.194 64 S CA 0.291 58.296 58.200 -0.325 0.000 1.148 64 S CB -1.576 61.516 63.200 -0.179 0.000 0.564 64 S HN 0.605 nan 8.310 nan 0.000 0.482 65 N N 0.974 119.542 118.700 -0.220 0.000 2.421 65 N HA 0.167 4.907 4.740 0.001 0.000 0.201 65 N C 1.338 176.596 175.510 -0.421 0.000 1.198 65 N CA 0.615 53.493 53.050 -0.285 0.000 0.838 65 N CB -0.635 37.727 38.487 -0.209 0.000 1.011 65 N HN 0.578 nan 8.380 nan 0.000 0.463 66 L N -0.677 120.197 121.223 -0.580 0.000 2.362 66 L HA -0.005 4.336 4.340 0.001 0.000 0.219 66 L C -0.023 176.187 176.870 -1.100 0.000 1.134 66 L CA 1.009 55.296 54.840 -0.922 0.000 0.807 66 L CB -0.143 41.114 42.059 -1.337 0.000 0.927 66 L HN -0.009 nan 8.230 nan 0.000 0.447 67 F N -3.260 116.560 119.950 -0.217 0.000 2.691 67 F HA 0.446 4.973 4.527 0.001 0.000 0.334 67 F C -0.629 175.006 175.800 -0.275 0.000 1.107 67 F CA -1.466 56.431 58.000 -0.173 0.000 0.991 67 F CB 0.462 39.434 39.000 -0.046 0.000 1.400 67 F HN -0.293 nan 8.300 nan 0.000 0.503 68 W N 0.899 122.316 121.300 0.194 0.000 2.570 68 W HA 0.561 5.222 4.660 0.001 0.000 0.337 68 W C -0.643 175.916 176.519 0.067 0.000 1.067 68 W CA -0.338 57.064 57.345 0.095 0.000 1.229 68 W CB 1.385 30.888 29.460 0.073 0.000 1.355 68 W HN 0.521 nan 8.180 nan 0.000 0.555 69 N N -0.505 118.357 118.700 0.270 0.000 2.284 69 N HA 0.468 5.209 4.740 0.001 0.000 0.289 69 N C 0.218 175.798 175.510 0.116 0.000 1.179 69 N CA -0.971 52.164 53.050 0.141 0.000 0.774 69 N CB 1.788 40.311 38.487 0.061 0.000 1.548 69 N HN 0.350 nan 8.380 nan 0.000 0.473 70 R N 0.083 120.622 120.500 0.065 0.000 2.066 70 R HA 0.019 4.360 4.340 0.001 0.000 0.232 70 R C -0.905 175.410 176.300 0.024 0.000 1.131 70 R CA 1.458 57.585 56.100 0.044 0.000 0.955 70 R CB -1.198 29.115 30.300 0.022 0.000 0.851 70 R HN 0.536 nan 8.270 nan 0.000 0.432 71 P HA -0.184 nan 4.420 nan 0.000 0.216 71 P C 0.469 177.725 177.300 -0.074 0.000 1.150 71 P CA 1.092 64.168 63.100 -0.041 0.000 0.843 71 P CB 0.022 31.683 31.700 -0.065 0.000 0.787 75 L N 2.125 123.402 121.223 0.090 0.000 2.046 75 L HA 0.105 4.445 4.340 0.001 0.000 0.208 75 L C 2.285 179.323 176.870 0.281 0.000 1.077 75 L CA 2.639 57.571 54.840 0.153 0.000 0.747 75 L CB -0.636 41.472 42.059 0.082 0.000 0.896 75 L HN 0.330 nan 8.230 nan 0.000 0.432 76 A N -0.797 122.247 122.820 0.373 0.000 1.908 76 A HA -0.295 4.025 4.320 0.001 0.000 0.218 76 A C 2.323 179.975 177.584 0.112 0.000 1.181 76 A CA 1.892 54.079 52.037 0.250 0.000 0.627 76 A CB -0.790 18.362 19.000 0.252 0.000 0.818 76 A HN 0.627 nan 8.150 nan 0.000 0.445 77 E N -0.171 120.090 120.200 0.102 0.000 2.058 77 E HA -0.204 4.146 4.350 0.001 0.000 0.194 77 E C 1.961 178.589 176.600 0.047 0.000 0.997 77 E CA 1.416 57.850 56.400 0.056 0.000 0.801 77 E CB -0.242 29.486 29.700 0.047 0.000 0.746 77 E HN 0.629 nan 8.360 nan 0.000 0.450 78 L N 0.488 121.749 121.223 0.062 0.000 2.056 78 L HA -0.187 4.154 4.340 0.001 0.000 0.207 78 L C 2.654 179.562 176.870 0.064 0.000 1.078 78 L CA 0.769 55.642 54.840 0.055 0.000 0.749 78 L CB -0.316 41.775 42.059 0.052 0.000 0.901 78 L HN 0.254 nan 8.230 nan 0.000 0.433 79 L N -1.162 120.110 121.223 0.081 0.000 2.046 79 L HA -0.227 4.113 4.340 0.001 0.000 0.208 79 L C 2.857 179.717 176.870 -0.018 0.000 1.077 79 L CA 1.339 56.220 54.840 0.068 0.000 0.747 79 L CB -0.493 41.603 42.059 0.063 0.000 0.896 79 L HN 0.248 nan 8.230 nan 0.000 0.432 80 S N -0.060 115.614 115.700 -0.044 0.000 2.348 80 S HA -0.210 4.260 4.470 0.001 0.000 0.221 80 S C 2.003 176.571 174.600 -0.054 0.000 1.033 80 S CA 1.470 59.613 58.200 -0.095 0.000 1.010 80 S CB -0.028 63.137 63.200 -0.060 0.000 0.891 80 S HN 0.309 nan 8.310 nan 0.000 0.442 81 K N 0.680 121.078 120.400 -0.004 0.000 2.211 81 K HA 0.093 4.414 4.320 0.001 0.000 0.203 81 K C 1.406 178.030 176.600 0.040 0.000 1.050 81 K CA 0.974 57.272 56.287 0.017 0.000 0.945 81 K CB -0.125 32.388 32.500 0.023 0.000 0.732 81 K HN 0.354 nan 8.250 nan 0.000 0.451 82 N N 0.761 119.494 118.700 0.056 0.000 2.336 82 N HA -0.025 4.715 4.740 0.001 0.000 0.189 82 N C 0.611 176.216 175.510 0.159 0.000 1.113 82 N CA 0.599 53.708 53.050 0.098 0.000 0.858 82 N CB 0.670 39.220 38.487 0.104 0.000 0.970 82 N HN 0.327 nan 8.380 nan 0.000 0.471 83 T N -2.122 112.490 114.554 0.098 0.000 2.602 83 T HA 0.276 4.626 4.350 0.001 0.000 0.235 83 T C 0.785 175.550 174.700 0.107 0.000 0.882 83 T CA -0.602 61.580 62.100 0.138 0.000 1.123 83 T CB -0.423 68.359 68.868 -0.143 0.000 1.662 83 T HN -0.012 nan 8.240 nan 0.000 0.536 84 F N 0.596 120.615 119.950 0.114 0.000 2.695 84 F HA 0.592 5.119 4.527 0.001 0.000 0.301 84 F C 1.462 177.263 175.800 0.002 0.000 1.182 84 F CA -0.513 57.511 58.000 0.040 0.000 1.412 84 F CB -1.148 37.816 39.000 -0.061 0.000 1.056 84 F HN 0.977 nan 8.300 nan 0.000 0.522 85 G N 0.045 108.780 108.800 -0.109 0.000 2.176 85 G HA2 -0.132 3.828 3.960 0.001 0.000 0.252 85 G HA3 -0.132 3.828 3.960 0.001 0.000 0.252 85 G C 0.609 175.458 174.900 -0.084 0.000 1.024 85 G CA -0.127 44.938 45.100 -0.059 0.000 0.755 85 G HN 0.972 nan 8.290 nan 0.000 0.507 86 G N -0.866 107.801 108.800 -0.221 0.000 2.543 86 G HA2 0.631 4.592 3.960 0.001 0.000 0.267 86 G HA3 0.631 4.592 3.960 0.001 0.000 0.267 86 G C 0.124 174.956 174.900 -0.112 0.000 1.406 86 G CA -0.540 44.481 45.100 -0.131 0.000 1.048 86 G HN 0.433 nan 8.290 nan 0.000 0.548 87 K N -1.337 119.019 120.400 -0.074 0.000 2.123 87 K HA 0.612 4.932 4.320 0.001 0.000 0.248 87 K C -0.992 175.556 176.600 -0.088 0.000 0.969 87 K CA -0.568 55.690 56.287 -0.049 0.000 0.882 87 K CB 2.258 34.758 32.500 0.001 0.000 1.080 87 K HN 0.157 nan 8.250 nan 0.000 0.441 88 V N 1.992 121.846 119.914 -0.100 0.000 2.769 88 V HA 0.451 4.571 4.120 0.001 0.000 0.312 88 V C -1.209 174.773 176.094 -0.187 0.000 1.061 88 V CA -0.908 61.255 62.300 -0.229 0.000 0.931 88 V CB 1.468 33.046 31.823 -0.409 0.000 1.010 88 V HN 0.637 nan 8.190 nan 0.000 0.433 89 F N 4.014 123.754 119.950 -0.350 0.000 2.518 89 F HA 0.744 5.271 4.527 0.001 0.000 0.323 89 F C -1.113 174.490 175.800 -0.328 0.000 1.129 89 F CA -1.028 56.833 58.000 -0.231 0.000 0.920 89 F CB 1.346 40.317 39.000 -0.048 0.000 1.160 89 F HN 0.340 nan 8.300 nan 0.000 0.440 90 F N 5.073 124.583 119.950 -0.734 0.000 2.411 90 F HA 0.687 5.215 4.527 0.001 0.000 0.350 90 F C 0.564 175.961 175.800 -0.671 0.000 1.114 90 F CA -0.172 57.525 58.000 -0.505 0.000 1.135 90 F CB 0.914 39.737 39.000 -0.293 0.000 1.120 90 F HN 0.656 nan 8.300 nan 0.000 0.495 91 A N 2.936 125.757 122.820 0.002 0.000 2.637 91 A HA 0.551 4.872 4.320 0.001 0.000 0.258 91 A C 0.565 178.241 177.584 0.153 0.000 1.250 91 A CA -0.626 51.493 52.037 0.137 0.000 0.931 91 A CB 0.938 20.121 19.000 0.305 0.000 1.488 91 A HN 0.704 nan 8.150 nan 0.000 0.464 92 N N -1.024 117.775 118.700 0.164 0.000 2.257 92 N HA 0.116 4.856 4.740 0.001 0.000 0.200 92 N C -0.279 175.305 175.510 0.122 0.000 1.163 92 N CA 1.126 54.256 53.050 0.134 0.000 0.891 92 N CB 1.019 39.594 38.487 0.147 0.000 1.067 92 N HN 0.840 nan 8.380 nan 0.000 0.497 93 T N -4.598 110.043 114.554 0.144 0.000 2.792 93 T HA 0.445 4.795 4.350 0.001 0.000 0.303 93 T C 1.046 175.839 174.700 0.155 0.000 1.310 93 T CA -0.437 61.743 62.100 0.134 0.000 1.007 93 T CB 1.496 70.437 68.868 0.122 0.000 1.335 93 T HN -0.091 nan 8.240 nan 0.000 0.504 94 G N 0.119 109.012 108.800 0.155 0.000 2.421 94 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 94 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 94 G C 1.425 176.423 174.900 0.163 0.000 1.171 94 G CA 1.567 46.771 45.100 0.174 0.000 0.775 94 G HN 0.902 nan 8.290 nan 0.000 0.543 95 T N 0.098 114.731 114.554 0.132 0.000 2.788 95 T HA -0.073 4.278 4.350 0.001 0.000 0.268 95 T C 2.226 176.994 174.700 0.112 0.000 1.044 95 T CA 1.845 63.999 62.100 0.090 0.000 1.139 95 T CB -0.223 68.670 68.868 0.042 0.000 0.867 95 T HN 0.485 nan 8.240 nan 0.000 0.454 96 E N 0.327 120.614 120.200 0.144 0.000 2.106 96 E HA -0.018 4.333 4.350 0.001 0.000 0.192 96 E C 2.544 179.282 176.600 0.230 0.000 0.984 96 E CA 0.864 57.376 56.400 0.187 0.000 0.806 96 E CB -0.220 29.608 29.700 0.213 0.000 0.750 96 E HN 0.571 nan 8.360 nan 0.000 0.458 97 A N 2.020 124.974 122.820 0.224 0.000 1.883 97 A HA -0.226 4.094 4.320 0.001 0.000 0.217 97 A C 1.883 179.584 177.584 0.195 0.000 1.186 97 A CA 1.532 53.708 52.037 0.231 0.000 0.624 97 A CB -0.476 18.649 19.000 0.208 0.000 0.822 97 A HN 0.148 nan 8.150 nan 0.000 0.444 98 N N -0.055 118.761 118.700 0.194 0.000 2.244 98 N HA -0.110 4.630 4.740 0.001 0.000 0.183 98 N C 1.603 177.209 175.510 0.161 0.000 1.016 98 N CA 1.204 54.390 53.050 0.228 0.000 0.866 98 N CB -0.320 38.301 38.487 0.223 0.000 0.980 98 N HN 0.531 nan 8.380 nan 0.000 0.430 99 E N 1.159 121.418 120.200 0.099 0.000 2.051 99 E HA -0.088 4.263 4.350 0.001 0.000 0.192 99 E C 1.941 178.508 176.600 -0.055 0.000 0.991 99 E CA 0.861 57.283 56.400 0.036 0.000 0.799 99 E CB -0.250 29.484 29.700 0.056 0.000 0.748 99 E HN 0.303 nan 8.360 nan 0.000 0.449 100 A N 1.737 124.516 122.820 -0.068 0.000 1.917 100 A HA -0.178 4.142 4.320 0.001 0.000 0.219 100 A C 2.446 179.936 177.584 -0.157 0.000 1.182 100 A CA 2.285 54.148 52.037 -0.290 0.000 0.633 100 A CB -0.627 18.305 19.000 -0.113 0.000 0.819 100 A HN 0.288 nan 8.150 nan 0.000 0.448 101 A N -0.248 122.583 122.820 0.018 0.000 1.902 101 A HA -0.062 4.258 4.320 0.001 0.000 0.217 101 A C 2.115 179.801 177.584 0.170 0.000 1.181 101 A CA 1.468 53.544 52.037 0.065 0.000 0.623 101 A CB -0.594 18.468 19.000 0.104 0.000 0.818 101 A HN 0.507 nan 8.150 nan 0.000 0.443 102 I N -0.471 120.250 120.570 0.253 0.000 2.208 102 I HA -0.300 3.870 4.170 0.001 0.000 0.245 102 I C 2.475 178.618 176.117 0.044 0.000 1.097 102 I CA 1.724 63.132 61.300 0.180 0.000 1.363 102 I CB -0.238 37.820 38.000 0.098 0.000 1.051 102 I HN 0.295 nan 8.210 nan 0.000 0.413 103 K N 0.623 120.987 120.400 -0.060 0.000 2.097 103 K HA -0.086 4.234 4.320 0.001 0.000 0.205 103 K C 2.094 178.640 176.600 -0.091 0.000 1.050 103 K CA 1.255 57.471 56.287 -0.118 0.000 0.938 103 K CB -0.132 32.198 32.500 -0.284 0.000 0.718 103 K HN 0.258 nan 8.250 nan 0.000 0.442 104 I N 1.218 121.726 120.570 -0.102 0.000 2.163 104 I HA -0.322 3.849 4.170 0.001 0.000 0.243 104 I C 2.523 178.642 176.117 0.004 0.000 1.085 104 I CA 1.299 62.560 61.300 -0.064 0.000 1.347 104 I CB -0.385 37.561 38.000 -0.090 0.000 1.044 104 I HN 0.163 nan 8.210 nan 0.000 0.408 105 A N 0.661 123.487 122.820 0.011 0.000 1.902 105 A HA -0.200 4.120 4.320 0.001 0.000 0.217 105 A C 2.417 180.053 177.584 0.085 0.000 1.181 105 A CA 1.463 53.527 52.037 0.046 0.000 0.623 105 A CB -0.550 18.488 19.000 0.062 0.000 0.818 105 A HN 0.303 nan 8.150 nan 0.000 0.443 106 R N -0.713 119.817 120.500 0.049 0.000 2.081 106 R HA -0.136 4.204 4.340 0.001 0.000 0.235 106 R C 2.281 178.607 176.300 0.043 0.000 1.131 106 R CA 1.586 57.715 56.100 0.048 0.000 0.960 106 R CB -0.289 30.026 30.300 0.025 0.000 0.856 106 R HN 0.479 nan 8.270 nan 0.000 0.436 107 K N 0.581 120.999 120.400 0.029 0.000 2.032 107 K HA -0.213 4.107 4.320 0.001 0.000 0.209 107 K C 1.919 178.539 176.600 0.033 0.000 1.048 107 K CA 1.465 57.763 56.287 0.018 0.000 0.927 107 K CB -0.623 31.881 32.500 0.006 0.000 0.712 107 K HN 0.122 nan 8.250 nan 0.000 0.441 108 Y N 0.255 120.532 120.300 -0.039 0.000 2.097 108 Y HA -0.111 4.440 4.550 0.001 0.000 0.282 108 Y C 2.093 177.973 175.900 -0.032 0.000 1.152 108 Y CA 2.327 60.402 58.100 -0.041 0.000 1.136 108 Y CB -0.854 37.574 38.460 -0.054 0.000 0.975 108 Y HN 0.146 nan 8.280 nan 0.000 0.498 109 G N -0.048 108.779 108.800 0.045 0.000 2.418 109 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 109 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 109 G C 1.675 176.528 174.900 -0.079 0.000 1.158 109 G CA 0.876 45.966 45.100 -0.018 0.000 0.771 109 G HN 0.361 nan 8.290 nan 0.000 0.545 110 K N 0.358 120.732 120.400 -0.042 0.000 2.365 110 K HA 0.018 4.339 4.320 0.001 0.000 0.199 110 K C 2.376 178.929 176.600 -0.079 0.000 1.045 110 K CA 0.481 56.748 56.287 -0.034 0.000 0.962 110 K CB -0.024 32.472 32.500 -0.007 0.000 0.759 110 K HN 0.267 nan 8.250 nan 0.000 0.469 111 K N 0.664 120.980 120.400 -0.140 0.000 2.209 111 K HA -0.109 4.211 4.320 0.001 0.000 0.204 111 K C 1.733 178.238 176.600 -0.158 0.000 1.048 111 K CA 1.000 57.192 56.287 -0.159 0.000 0.940 111 K CB 0.156 32.517 32.500 -0.232 0.000 0.729 111 K HN 0.042 nan 8.250 nan 0.000 0.451 112 K N -0.143 120.148 120.400 -0.181 0.000 2.168 112 K HA 0.085 4.405 4.320 0.001 0.000 0.201 112 K C 1.021 177.570 176.600 -0.086 0.000 1.049 112 K CA 0.388 56.589 56.287 -0.144 0.000 0.974 112 K CB 0.632 33.034 32.500 -0.163 0.000 0.792 112 K HN -0.027 nan 8.250 nan 0.000 0.463 113 S N -0.141 115.518 115.700 -0.068 0.000 2.542 113 S HA 0.117 4.587 4.470 0.001 0.000 0.276 113 S C 0.173 174.770 174.600 -0.005 0.000 1.148 113 S CA -0.420 57.758 58.200 -0.037 0.000 0.886 113 S CB 1.855 65.031 63.200 -0.041 0.000 1.109 113 S HN 0.015 nan 8.310 nan 0.000 0.458 114 E N 2.406 122.616 120.200 0.016 0.000 2.265 114 E HA -0.016 4.334 4.350 0.001 0.000 0.196 114 E C 1.296 177.985 176.600 0.149 0.000 0.996 114 E CA 1.235 57.674 56.400 0.065 0.000 0.832 114 E CB -0.158 29.572 29.700 0.049 0.000 0.756 114 E HN 0.639 nan 8.360 nan 0.000 0.491 115 K N -0.165 120.272 120.400 0.063 0.000 2.400 115 K HA 0.090 4.411 4.320 0.001 0.000 0.194 115 K C 1.410 177.857 176.600 -0.254 0.000 1.033 115 K CA 0.219 56.490 56.287 -0.026 0.000 1.021 115 K CB 0.145 32.598 32.500 -0.079 0.000 0.808 115 K HN -0.016 nan 8.250 nan 0.000 0.505 116 K N 1.314 121.656 120.400 -0.097 0.000 2.502 116 K HA -0.002 4.319 4.320 0.001 0.000 0.244 116 K C -0.376 176.192 176.600 -0.052 0.000 1.249 116 K CA -0.160 56.051 56.287 -0.126 0.000 1.193 116 K CB 0.050 32.513 32.500 -0.063 0.000 1.674 116 K HN 0.126 nan 8.250 nan 0.000 0.302 117 Y N -0.776 119.488 120.300 -0.060 0.000 2.563 117 Y HA 0.363 4.913 4.550 0.001 0.000 0.250 117 Y C -0.222 175.588 175.900 -0.150 0.000 1.126 117 Y CA -1.002 57.048 58.100 -0.083 0.000 1.231 117 Y CB 0.008 38.430 38.460 -0.064 0.000 1.288 117 Y HN -0.035 nan 8.280 nan 0.000 0.537 118 R N 1.825 122.154 120.500 -0.284 0.000 2.490 118 R HA 0.570 4.910 4.340 0.001 0.000 0.280 118 R C -0.835 175.299 176.300 -0.277 0.000 1.077 118 R CA -0.273 55.664 56.100 -0.271 0.000 1.065 118 R CB 1.285 31.406 30.300 -0.299 0.000 1.003 118 R HN 0.244 nan 8.270 nan 0.000 0.470 119 I N 3.909 124.207 120.570 -0.454 0.000 2.509 119 I HA 0.332 4.502 4.170 0.001 0.000 0.293 119 I C -0.405 175.534 176.117 -0.297 0.000 1.020 119 I CA -0.768 60.263 61.300 -0.448 0.000 1.088 119 I CB 1.775 39.246 38.000 -0.880 0.000 1.267 119 I HN 0.309 nan 8.210 nan 0.000 0.430 120 L N 5.409 126.607 121.223 -0.042 0.000 2.329 120 L HA 0.651 4.991 4.340 0.001 0.000 0.279 120 L C -0.052 177.004 176.870 0.310 0.000 1.014 120 L CA -0.307 54.611 54.840 0.130 0.000 0.814 120 L CB 1.891 44.110 42.059 0.265 0.000 1.257 120 L HN 0.718 nan 8.230 nan 0.000 0.424 121 S N 1.231 117.030 115.700 0.165 0.000 2.671 121 S HA 0.856 5.326 4.470 0.001 0.000 0.277 121 S C -0.769 173.521 174.600 -0.518 0.000 1.165 121 S CA -0.810 57.459 58.200 0.115 0.000 0.822 121 S CB 1.859 65.213 63.200 0.257 0.000 1.150 121 S HN 0.691 nan 8.310 nan 0.000 0.479 122 A N 1.072 123.653 122.820 -0.399 0.000 2.304 122 A HA 0.607 4.927 4.320 0.001 0.000 0.301 122 A C 0.078 177.520 177.584 -0.236 0.000 1.132 122 A CA -0.588 51.091 52.037 -0.596 0.000 0.819 122 A CB -0.200 18.784 19.000 -0.026 0.000 1.094 122 A HN 0.819 nan 8.150 nan 0.000 0.492 123 H N 2.080 121.069 119.070 -0.134 0.000 3.064 123 H HA -0.030 4.526 4.556 0.001 0.000 0.329 123 H C 0.407 175.675 175.328 -0.100 0.000 1.020 123 H CA 1.696 57.678 56.048 -0.109 0.000 1.402 123 H CB 0.342 30.069 29.762 -0.058 0.000 1.379 123 H HN 0.870 nan 8.280 nan 0.000 0.594 124 N N -0.434 118.271 118.700 0.008 0.000 2.909 124 N HA -0.209 4.532 4.740 0.001 0.000 0.242 124 N C 0.131 175.604 175.510 -0.062 0.000 0.975 124 N CA 1.140 54.167 53.050 -0.039 0.000 0.921 124 N CB -1.402 37.055 38.487 -0.051 0.000 1.112 124 N HN 0.655 nan 8.380 nan 0.000 0.581 125 S N -0.123 115.533 115.700 -0.073 0.000 2.589 125 S HA 0.489 4.959 4.470 0.001 0.000 0.265 125 S C -0.144 174.416 174.600 -0.067 0.000 1.342 125 S CA -0.400 57.720 58.200 -0.134 0.000 1.005 125 S CB 1.156 64.282 63.200 -0.122 0.000 0.909 125 S HN 0.273 nan 8.310 nan 0.000 0.555 126 F N 1.191 120.930 119.950 -0.352 0.000 2.579 126 F HA 0.434 4.961 4.527 0.001 0.000 0.325 126 F C 0.265 175.861 175.800 -0.340 0.000 1.162 126 F CA -0.641 57.231 58.000 -0.213 0.000 0.946 126 F CB 1.457 40.427 39.000 -0.050 0.000 1.211 126 F HN 0.785 nan 8.300 nan 0.000 0.447 127 H N 3.685 122.445 119.070 -0.517 0.000 3.058 127 H HA 0.488 5.044 4.556 0.001 0.000 0.266 127 H C 0.770 175.844 175.328 -0.425 0.000 1.135 127 H CA 0.456 56.335 56.048 -0.281 0.000 1.174 127 H CB 1.016 30.717 29.762 -0.102 0.000 1.581 127 H HN 0.792 nan 8.280 nan 0.000 0.553 128 G N 0.689 108.952 108.800 -0.894 0.000 2.355 128 G HA2 -0.095 3.865 3.960 0.001 0.000 0.619 128 G HA3 -0.095 3.865 3.960 0.001 0.000 0.619 128 G C -0.002 174.653 174.900 -0.409 0.000 1.337 128 G CA -0.802 43.998 45.100 -0.501 0.000 0.993 128 G HN 0.062 nan 8.290 nan 0.000 0.599 129 R N -0.527 119.865 120.500 -0.179 0.000 2.335 129 R HA 0.166 4.507 4.340 0.001 0.000 0.210 129 R C 1.590 177.794 176.300 -0.160 0.000 0.892 129 R CA 0.985 56.992 56.100 -0.155 0.000 1.048 129 R CB 0.035 30.278 30.300 -0.096 0.000 1.067 129 R HN 0.915 nan 8.270 nan 0.000 0.524 130 T N -1.272 113.214 114.554 -0.113 0.000 2.860 130 T HA 0.194 4.544 4.350 0.001 0.000 0.299 130 T C 1.753 176.380 174.700 -0.121 0.000 1.045 130 T CA -0.430 61.611 62.100 -0.099 0.000 1.071 130 T CB 1.119 69.963 68.868 -0.040 0.000 0.985 130 T HN -0.064 nan 8.240 nan 0.000 0.537 131 L N 1.303 122.460 121.223 -0.110 0.000 2.141 131 L HA 0.075 4.416 4.340 0.001 0.000 0.209 131 L C 2.912 179.687 176.870 -0.159 0.000 1.094 131 L CA 1.408 56.175 54.840 -0.123 0.000 0.763 131 L CB -1.163 40.843 42.059 -0.088 0.000 0.908 131 L HN 1.015 nan 8.230 nan 0.000 0.437 132 G N -0.557 108.165 108.800 -0.129 0.000 2.434 132 G HA2 -0.227 3.734 3.960 0.001 0.000 0.214 132 G HA3 -0.227 3.734 3.960 0.001 0.000 0.214 132 G C 1.711 176.470 174.900 -0.235 0.000 1.202 132 G CA 0.815 45.820 45.100 -0.159 0.000 0.788 132 G HN 0.313 nan 8.290 nan 0.000 0.539 133 S N 0.362 115.969 115.700 -0.155 0.000 2.383 133 S HA -0.127 4.344 4.470 0.001 0.000 0.229 133 S C 2.158 176.638 174.600 -0.199 0.000 1.030 133 S CA 1.176 59.281 58.200 -0.158 0.000 1.002 133 S CB -0.274 62.863 63.200 -0.104 0.000 0.829 133 S HN 0.231 nan 8.310 nan 0.000 0.467 134 L N 1.760 122.862 121.223 -0.203 0.000 2.141 134 L HA -0.052 4.288 4.340 0.001 0.000 0.209 134 L C 2.168 178.940 176.870 -0.164 0.000 1.094 134 L CA 1.739 56.479 54.840 -0.166 0.000 0.763 134 L CB -1.248 40.733 42.059 -0.129 0.000 0.908 134 L HN 0.216 nan 8.230 nan 0.000 0.437 135 T N -0.440 113.923 114.554 -0.319 0.000 2.821 135 T HA -0.092 4.258 4.350 0.001 0.000 0.267 135 T C 1.892 176.374 174.700 -0.362 0.000 1.046 135 T CA 1.126 62.941 62.100 -0.476 0.000 1.139 135 T CB -0.453 67.800 68.868 -1.025 0.000 0.871 135 T HN 0.476 nan 8.240 nan 0.000 0.454 136 A N 1.186 123.800 122.820 -0.343 0.000 1.969 136 A HA 0.040 4.361 4.320 0.001 0.000 0.218 136 A C 1.589 179.317 177.584 0.241 0.000 1.169 136 A CA 0.763 52.819 52.037 0.032 0.000 0.635 136 A CB -0.746 18.127 19.000 -0.212 0.000 0.810 136 A HN 0.399 nan 8.150 nan 0.000 0.445 137 T N 1.319 115.922 114.554 0.082 0.000 2.784 137 T HA 0.352 4.702 4.350 0.001 0.000 0.291 137 T C 0.906 175.607 174.700 0.002 0.000 0.942 137 T CA 0.503 62.619 62.100 0.027 0.000 1.161 137 T CB 0.896 69.701 68.868 -0.106 0.000 0.885 137 T HN 0.344 nan 8.240 nan 0.000 0.534 138 G N 3.905 112.679 108.800 -0.043 0.000 3.455 138 G HA2 0.227 4.187 3.960 0.001 0.000 0.250 138 G HA3 0.227 4.187 3.960 0.001 0.000 0.250 138 G C 0.072 174.846 174.900 -0.211 0.000 1.071 138 G CA -0.374 44.555 45.100 -0.285 0.000 1.812 138 G HN 0.693 nan 8.290 nan 0.000 0.643 139 Q N 0.185 119.893 119.800 -0.154 0.000 2.786 139 Q HA 0.143 4.483 4.340 0.001 0.000 0.240 139 Q C -2.229 173.694 176.000 -0.130 0.000 0.928 139 Q CA -1.684 54.035 55.803 -0.141 0.000 0.721 139 Q CB 2.761 31.422 28.738 -0.127 0.000 1.318 139 Q HN 0.076 nan 8.270 nan 0.000 0.474 140 P HA -0.282 nan 4.420 nan 0.000 0.217 140 P C 1.188 178.448 177.300 -0.067 0.000 1.148 140 P CA 1.459 64.505 63.100 -0.090 0.000 0.828 140 P CB 0.222 31.867 31.700 -0.091 0.000 0.783 141 K N -1.524 118.792 120.400 -0.141 0.000 2.147 141 K HA -0.184 4.137 4.320 0.001 0.000 0.205 141 K C 1.327 177.946 176.600 0.033 0.000 1.049 141 K CA 1.554 57.768 56.287 -0.123 0.000 0.936 141 K CB -0.952 31.410 32.500 -0.230 0.000 0.722 141 K HN 0.117 nan 8.250 nan 0.000 0.446 142 Y N 1.644 121.987 120.300 0.071 0.000 2.519 142 Y HA 0.095 4.645 4.550 0.001 0.000 0.287 142 Y C 1.966 178.002 175.900 0.227 0.000 1.128 142 Y CA 0.209 58.402 58.100 0.154 0.000 1.282 142 Y CB -0.010 38.543 38.460 0.155 0.000 1.027 142 Y HN 0.211 nan 8.280 nan 0.000 0.551 143 Q N -0.824 119.138 119.800 0.270 0.000 2.324 143 Q HA -0.075 4.266 4.340 0.001 0.000 0.207 143 Q C 2.348 178.429 176.000 0.136 0.000 0.928 143 Q CA 0.611 56.547 55.803 0.222 0.000 0.890 143 Q CB 0.106 28.904 28.738 0.099 0.000 1.001 143 Q HN 0.077 nan 8.270 nan 0.000 0.517 144 K N 0.615 121.025 120.400 0.017 0.000 2.063 144 K HA -0.101 4.219 4.320 0.001 0.000 0.208 144 K C -0.931 175.546 176.600 -0.205 0.000 1.048 144 K CA 1.393 57.638 56.287 -0.071 0.000 0.928 144 K CB -1.423 31.033 32.500 -0.073 0.000 0.713 144 K HN 0.283 nan 8.250 nan 0.000 0.442 145 P HA -0.011 nan 4.420 nan 0.000 0.230 145 P C 0.486 177.307 177.300 -0.799 0.000 1.158 145 P CA 0.947 63.596 63.100 -0.751 0.000 0.769 145 P CB 0.004 31.006 31.700 -1.164 0.000 0.807 146 F N -1.345 118.607 119.950 0.003 0.000 2.706 146 F HA 0.244 4.772 4.527 0.000 0.000 0.313 146 F C 0.948 176.743 175.800 -0.008 0.000 1.096 146 F CA -0.806 57.191 58.000 -0.004 0.000 1.219 146 F CB -0.535 38.461 39.000 -0.007 0.000 1.051 146 F HN -0.203 nan 8.300 nan 0.000 0.568 147 E N 3.106 123.350 120.200 0.074 0.000 2.418 147 E HA 0.102 4.452 4.350 0.001 0.000 0.261 147 E C -1.890 174.733 176.600 0.038 0.000 1.070 147 E CA -1.462 54.969 56.400 0.052 0.000 0.931 147 E CB 0.097 29.811 29.700 0.023 0.000 0.954 147 E HN -0.019 nan 8.360 nan 0.000 0.439 148 P HA 0.132 nan 4.420 nan 0.000 0.279 148 P C -0.666 176.654 177.300 0.032 0.000 1.239 148 P CA 0.028 63.148 63.100 0.033 0.000 0.789 148 P CB 0.817 32.532 31.700 0.026 0.000 0.933 149 L N 1.297 122.534 121.223 0.024 0.000 2.874 149 L HA 0.405 4.746 4.340 0.001 0.000 0.229 149 L C 0.368 177.223 176.870 -0.024 0.000 1.200 149 L CA -1.523 53.310 54.840 -0.012 0.000 0.976 149 L CB 0.268 42.305 42.059 -0.037 0.000 1.887 149 L HN 0.068 nan 8.230 nan 0.000 0.543 150 V N 1.148 121.011 119.914 -0.085 0.000 2.521 150 V HA 0.109 4.229 4.120 0.001 0.000 0.286 150 V C -2.050 174.107 176.094 0.106 0.000 1.034 150 V CA -1.084 61.208 62.300 -0.013 0.000 1.045 150 V CB 0.233 32.039 31.823 -0.027 0.000 0.974 150 V HN 0.530 nan 8.190 nan 0.000 0.480 151 P HA 0.386 nan 4.420 nan 0.000 0.272 151 P C 0.799 178.272 177.300 0.289 0.000 1.223 151 P CA 0.644 63.842 63.100 0.163 0.000 0.784 151 P CB 0.748 32.496 31.700 0.080 0.000 0.923 152 G N -0.526 108.446 108.800 0.286 0.000 2.144 152 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 152 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 152 G C -0.405 174.516 174.900 0.034 0.000 0.988 152 G CA -0.624 44.630 45.100 0.257 0.000 0.659 152 G HN 0.328 nan 8.290 nan 0.000 0.522 153 F N 1.061 120.966 119.950 -0.076 0.000 2.443 153 F HA 0.726 5.253 4.527 0.001 0.000 0.335 153 F C 0.592 176.133 175.800 -0.432 0.000 1.104 153 F CA -0.688 57.169 58.000 -0.239 0.000 1.013 153 F CB 1.650 40.504 39.000 -0.242 0.000 1.136 153 F HN 0.111 nan 8.300 nan 0.000 0.470 154 E N 1.437 121.380 120.200 -0.427 0.000 2.393 154 E HA 0.479 4.829 4.350 0.001 0.000 0.273 154 E C -1.786 174.406 176.600 -0.679 0.000 0.918 154 E CA -1.009 55.080 56.400 -0.518 0.000 0.773 154 E CB 2.666 32.264 29.700 -0.171 0.000 1.275 154 E HN 0.396 nan 8.360 nan 0.000 0.451 155 Y N 0.327 120.600 120.300 -0.046 0.000 2.485 155 Y HA 0.570 5.121 4.550 0.001 0.000 0.345 155 Y C -0.377 175.352 175.900 -0.285 0.000 0.998 155 Y CA -1.108 56.793 58.100 -0.331 0.000 1.059 155 Y CB 1.123 39.219 38.460 -0.608 0.000 1.234 155 Y HN 0.436 nan 8.280 nan 0.000 0.461 156 F N -1.694 118.202 119.950 -0.089 0.000 2.613 156 F HA 0.612 5.140 4.527 0.001 0.000 0.314 156 F C -0.611 175.288 175.800 0.165 0.000 1.075 156 F CA -1.726 56.311 58.000 0.063 0.000 0.945 156 F CB 1.389 40.470 39.000 0.135 0.000 1.310 156 F HN 0.468 nan 8.300 nan 0.000 0.467 157 E N 1.972 122.471 120.200 0.500 0.000 2.290 157 E HA 0.154 4.505 4.350 0.001 0.000 0.277 157 E C -1.011 175.812 176.600 0.371 0.000 1.035 157 E CA -0.657 55.989 56.400 0.410 0.000 0.873 157 E CB 0.527 30.399 29.700 0.287 0.000 1.029 157 E HN 0.610 nan 8.360 nan 0.000 0.419 158 F N 5.551 125.555 119.950 0.090 0.000 2.608 158 F HA -0.071 4.457 4.527 0.001 0.000 0.380 158 F C 0.898 176.436 175.800 -0.438 0.000 1.083 158 F CA 0.814 58.770 58.000 -0.072 0.000 1.266 158 F CB 0.172 39.160 39.000 -0.020 0.000 1.076 158 F HN 0.734 nan 8.300 nan 0.000 0.574 159 N N 1.415 119.035 118.700 -1.800 0.000 2.909 159 N HA -0.300 4.440 4.740 0.001 0.000 0.242 159 N C -0.704 174.308 175.510 -0.831 0.000 0.975 159 N CA 0.959 53.054 53.050 -1.591 0.000 0.921 159 N CB -1.514 36.583 38.487 -0.650 0.000 1.112 159 N HN 0.607 nan 8.380 nan 0.000 0.581 160 N N 1.105 119.472 118.700 -0.556 0.000 2.546 160 N HA 0.272 5.013 4.740 0.001 0.000 0.238 160 N C 1.130 176.744 175.510 0.173 0.000 0.984 160 N CA -0.145 52.867 53.050 -0.062 0.000 0.935 160 N CB 0.946 39.465 38.487 0.053 0.000 1.122 160 N HN -0.125 nan 8.380 nan 0.000 0.510 161 V N 3.077 123.118 119.914 0.212 0.000 2.343 161 V HA -0.183 3.938 4.120 0.001 0.000 0.247 161 V C 2.006 178.168 176.094 0.114 0.000 1.051 161 V CA 1.509 63.944 62.300 0.226 0.000 1.036 161 V CB -0.174 31.740 31.823 0.151 0.000 0.654 161 V HN 0.602 nan 8.190 nan 0.000 0.451 162 E N -0.144 120.111 120.200 0.092 0.000 2.072 162 E HA -0.224 4.126 4.350 0.001 0.000 0.191 162 E C 1.980 178.624 176.600 0.074 0.000 0.985 162 E CA 1.445 57.884 56.400 0.066 0.000 0.801 162 E CB -0.404 29.330 29.700 0.058 0.000 0.750 162 E HN 0.614 nan 8.360 nan 0.000 0.452 163 D N 0.550 121.020 120.400 0.117 0.000 2.117 163 D HA -0.121 4.519 4.640 0.001 0.000 0.198 163 D C 2.006 178.381 176.300 0.125 0.000 0.982 163 D CA 0.356 54.450 54.000 0.157 0.000 0.828 163 D CB -0.082 40.862 40.800 0.240 0.000 0.967 163 D HN 0.064 nan 8.370 nan 0.000 0.464 164 L N 0.863 122.126 121.223 0.066 0.000 2.046 164 L HA -0.073 4.267 4.340 0.001 0.000 0.208 164 L C 2.267 179.031 176.870 -0.177 0.000 1.077 164 L CA 1.666 56.373 54.840 -0.222 0.000 0.747 164 L CB -0.443 41.368 42.059 -0.413 0.000 0.896 164 L HN -0.079 nan 8.230 nan 0.000 0.432 165 R N -0.926 119.520 120.500 -0.090 0.000 2.091 165 R HA -0.213 4.128 4.340 0.001 0.000 0.238 165 R C 2.415 178.666 176.300 -0.083 0.000 1.136 165 R CA 1.591 57.643 56.100 -0.080 0.000 0.959 165 R CB -0.394 29.896 30.300 -0.016 0.000 0.856 165 R HN 0.266 nan 8.270 nan 0.000 0.437 166 R N 1.364 121.845 120.500 -0.032 0.000 2.081 166 R HA -0.068 4.272 4.340 0.001 0.000 0.235 166 R C 0.241 176.511 176.300 -0.050 0.000 1.131 166 R CA 1.482 57.572 56.100 -0.017 0.000 0.960 166 R CB -0.049 30.269 30.300 0.030 0.000 0.856 166 R HN -0.137 nan 8.270 nan 0.000 0.436 170 E N 0.130 120.422 120.200 0.154 0.000 2.333 170 E HA -0.138 4.213 4.350 0.001 0.000 0.198 170 E C 0.162 176.763 176.600 0.002 0.000 1.007 170 E CA 1.369 57.844 56.400 0.124 0.000 0.845 170 E CB -0.490 29.253 29.700 0.071 0.000 0.766 170 E HN 0.577 nan 8.360 nan 0.000 0.507 171 D N 0.939 121.297 120.400 -0.070 0.000 2.340 171 D HA 0.049 4.690 4.640 0.001 0.000 0.220 171 D C -0.055 176.136 176.300 -0.182 0.000 1.039 171 D CA 0.169 54.075 54.000 -0.157 0.000 0.866 171 D CB 0.466 41.128 40.800 -0.230 0.000 0.913 171 D HN 0.022 nan 8.370 nan 0.000 0.523 172 V N 1.853 121.688 119.914 -0.132 0.000 2.488 172 V HA -0.000 4.120 4.120 0.001 0.000 0.277 172 V C 1.694 177.753 176.094 -0.059 0.000 1.046 172 V CA -0.375 61.849 62.300 -0.127 0.000 0.986 172 V CB 1.265 32.998 31.823 -0.150 0.000 0.989 172 V HN 0.376 nan 8.190 nan 0.000 0.475 173 C N 2.552 121.822 119.300 -0.050 0.000 2.865 173 C HA 0.771 5.231 4.460 0.001 0.000 0.280 173 C C 0.823 175.813 174.990 0.000 0.000 1.255 173 C CA 0.084 59.118 59.018 0.027 0.000 1.705 173 C CB -0.882 26.893 27.740 0.059 0.000 2.080 173 C HN 0.976 nan 8.230 nan 0.000 0.591 174 A N -0.030 122.776 122.820 -0.022 0.000 2.604 174 A HA 0.683 5.003 4.320 0.001 0.000 0.295 174 A C -1.502 176.109 177.584 0.046 0.000 1.067 174 A CA -0.223 51.807 52.037 -0.012 0.000 0.683 174 A CB 0.988 20.034 19.000 0.077 0.000 1.281 174 A HN 0.400 nan 8.150 nan 0.000 0.407 175 V N 1.605 121.531 119.914 0.020 0.000 2.409 175 V HA 0.535 4.655 4.120 0.001 0.000 0.291 175 V C -1.260 174.940 176.094 0.178 0.000 1.020 175 V CA -0.254 62.125 62.300 0.132 0.000 0.848 175 V CB 1.030 32.849 31.823 -0.007 0.000 0.990 175 V HN 0.678 nan 8.190 nan 0.000 0.430 176 F N 5.468 125.505 119.950 0.144 0.000 2.420 176 F HA 0.716 5.244 4.527 0.001 0.000 0.342 176 F C 0.020 176.045 175.800 0.375 0.000 1.113 176 F CA -0.669 57.413 58.000 0.137 0.000 1.059 176 F CB 1.413 40.342 39.000 -0.118 0.000 1.128 176 F HN 0.190 nan 8.300 nan 0.000 0.475 177 L N 3.028 124.584 121.223 0.555 0.000 2.464 177 L HA 0.370 4.710 4.340 0.001 0.000 0.266 177 L C -0.767 176.398 176.870 0.492 0.000 0.965 177 L CA -0.855 54.352 54.840 0.611 0.000 0.833 177 L CB 2.503 44.898 42.059 0.560 0.000 1.296 177 L HN 0.510 nan 8.230 nan 0.000 0.405 178 E N 3.913 124.375 120.200 0.437 0.000 2.257 178 E HA 0.105 4.456 4.350 0.001 0.000 0.278 178 E C -1.719 174.989 176.600 0.181 0.000 1.049 178 E CA -1.548 55.001 56.400 0.248 0.000 0.876 178 E CB 1.030 30.803 29.700 0.122 0.000 1.035 178 E HN 0.316 nan 8.360 nan 0.000 0.419 179 P HA -0.139 nan 4.420 nan 0.000 0.217 179 P C -0.227 177.167 177.300 0.157 0.000 1.148 179 P CA 1.302 64.311 63.100 -0.151 0.000 0.828 179 P CB 0.293 31.833 31.700 -0.265 0.000 0.783 180 I N -1.045 119.634 120.570 0.181 0.000 2.468 180 I HA 0.175 4.346 4.170 0.001 0.000 0.285 180 I C 0.018 176.158 176.117 0.038 0.000 1.039 180 I CA -0.851 60.553 61.300 0.175 0.000 1.074 180 I CB 1.902 40.004 38.000 0.169 0.000 1.228 180 I HN -0.261 nan 8.210 nan 0.000 0.436 181 Q N 3.497 123.213 119.800 -0.140 0.000 2.311 181 Q HA 0.180 4.520 4.340 0.001 0.000 0.272 181 Q C 0.895 176.839 176.000 -0.094 0.000 1.012 181 Q CA 0.172 55.832 55.803 -0.237 0.000 0.891 181 Q CB 1.757 30.184 28.738 -0.517 0.000 1.201 181 Q HN 0.941 nan 8.270 nan 0.000 0.391 182 G N 2.094 110.868 108.800 -0.043 0.000 2.688 182 G HA2 -0.133 3.827 3.960 0.001 0.000 0.214 182 G HA3 -0.133 3.827 3.960 0.001 0.000 0.214 182 G C 0.889 175.771 174.900 -0.031 0.000 1.211 182 G CA -0.030 45.065 45.100 -0.009 0.000 0.853 182 G HN 0.494 nan 8.290 nan 0.000 0.591 183 E N 1.628 121.803 120.200 -0.041 0.000 2.204 183 E HA -0.123 4.227 4.350 0.001 0.000 0.195 183 E C 2.819 179.389 176.600 -0.049 0.000 0.990 183 E CA 1.255 57.609 56.400 -0.077 0.000 0.821 183 E CB -0.363 29.241 29.700 -0.161 0.000 0.750 183 E HN 0.509 nan 8.360 nan 0.000 0.477 184 S N -0.677 114.990 115.700 -0.055 0.000 2.555 184 S HA 0.088 4.558 4.470 0.001 0.000 0.230 184 S C 1.386 175.954 174.600 -0.055 0.000 0.978 184 S CA 0.807 58.968 58.200 -0.065 0.000 0.934 184 S CB 0.085 63.221 63.200 -0.106 0.000 0.766 184 S HN 0.277 nan 8.310 nan 0.000 0.533 185 G N 1.294 110.068 108.800 -0.045 0.000 2.189 185 G HA2 -0.038 3.922 3.960 0.001 0.000 0.113 185 G HA3 -0.038 3.922 3.960 0.001 0.000 0.113 185 G C 0.051 174.932 174.900 -0.031 0.000 1.038 185 G CA -0.542 44.538 45.100 -0.032 0.000 0.704 185 G HN 0.825 nan 8.290 nan 0.000 0.490 186 I N -1.563 118.991 120.570 -0.027 0.000 7.322 186 I HA -0.181 3.990 4.170 0.001 0.000 0.126 186 I C 0.152 176.272 176.117 0.004 0.000 1.835 186 I CA 0.503 61.799 61.300 -0.006 0.000 2.047 186 I CB -2.224 35.778 38.000 0.003 0.000 3.627 186 I HN 0.483 nan 8.210 nan 0.000 0.172 187 V N 6.660 126.572 119.914 -0.003 0.000 2.305 187 V HA 0.347 4.467 4.120 0.001 0.000 0.275 187 V C -1.931 174.276 176.094 0.188 0.000 1.020 187 V CA -1.508 60.825 62.300 0.056 0.000 0.811 187 V CB 1.803 33.618 31.823 -0.012 0.000 1.031 187 V HN 0.305 nan 8.190 nan 0.000 0.439 188 P HA 0.219 nan 4.420 nan 0.000 0.268 188 P C 0.048 177.613 177.300 0.442 0.000 1.205 188 P CA 0.211 63.512 63.100 0.335 0.000 0.771 188 P CB 0.684 32.538 31.700 0.257 0.000 0.858 189 A N 2.937 126.021 122.820 0.440 0.000 2.425 189 A HA 0.389 4.710 4.320 0.001 0.000 0.242 189 A C 0.657 178.353 177.584 0.185 0.000 1.077 189 A CA 0.086 52.176 52.037 0.089 0.000 0.781 189 A CB -0.562 18.357 19.000 -0.136 0.000 1.020 189 A HN 0.623 nan 8.150 nan 0.000 0.494 190 T N -0.473 114.134 114.554 0.088 0.000 2.913 190 T HA 0.241 4.592 4.350 0.001 0.000 0.297 190 T C 0.966 175.799 174.700 0.222 0.000 1.029 190 T CA 0.039 62.245 62.100 0.177 0.000 1.104 190 T CB 0.955 69.886 68.868 0.105 0.000 0.964 190 T HN 0.724 nan 8.240 nan 0.000 0.532 191 K N 0.919 121.504 120.400 0.307 0.000 2.063 191 K HA -0.222 4.098 4.320 0.001 0.000 0.208 191 K C 2.206 178.896 176.600 0.149 0.000 1.048 191 K CA 1.889 58.350 56.287 0.290 0.000 0.928 191 K CB -0.193 32.466 32.500 0.265 0.000 0.713 191 K HN 0.889 nan 8.250 nan 0.000 0.442 192 E N -0.357 119.919 120.200 0.127 0.000 2.070 192 E HA -0.250 4.101 4.350 0.001 0.000 0.197 192 E C 1.856 178.508 176.600 0.087 0.000 1.004 192 E CA 1.458 57.913 56.400 0.092 0.000 0.805 192 E CB -0.259 29.494 29.700 0.089 0.000 0.744 192 E HN 0.382 nan 8.360 nan 0.000 0.451 193 F N 1.270 121.186 119.950 -0.057 0.000 2.102 193 F HA -0.131 4.396 4.527 0.001 0.000 0.298 193 F C 1.941 177.677 175.800 -0.107 0.000 1.105 193 F CA 1.391 59.323 58.000 -0.112 0.000 1.239 193 F CB -0.231 38.648 39.000 -0.202 0.000 0.991 193 F HN 0.018 nan 8.300 nan 0.000 0.474 194 L N -0.138 121.001 121.223 -0.140 0.000 2.046 194 L HA -0.206 4.135 4.340 0.001 0.000 0.208 194 L C 2.349 179.154 176.870 -0.108 0.000 1.077 194 L CA 1.697 56.439 54.840 -0.163 0.000 0.747 194 L CB -0.902 41.087 42.059 -0.117 0.000 0.896 194 L HN 0.180 nan 8.230 nan 0.000 0.432 195 E N -0.010 120.160 120.200 -0.051 0.000 2.110 195 E HA -0.274 4.076 4.350 0.001 0.000 0.193 195 E C 2.038 178.578 176.600 -0.100 0.000 0.988 195 E CA 1.281 57.657 56.400 -0.041 0.000 0.804 195 E CB 0.016 29.718 29.700 0.003 0.000 0.745 195 E HN 0.360 nan 8.360 nan 0.000 0.458 196 E N 1.001 121.115 120.200 -0.143 0.000 2.072 196 E HA -0.145 4.205 4.350 0.001 0.000 0.191 196 E C 1.864 178.313 176.600 -0.252 0.000 0.985 196 E CA 1.310 57.607 56.400 -0.172 0.000 0.801 196 E CB -0.182 29.422 29.700 -0.160 0.000 0.750 196 E HN 0.225 nan 8.360 nan 0.000 0.452 197 A N 0.646 123.230 122.820 -0.393 0.000 1.933 197 A HA -0.196 4.124 4.320 0.001 0.000 0.218 197 A C 2.236 179.673 177.584 -0.245 0.000 1.175 197 A CA 1.936 53.742 52.037 -0.385 0.000 0.628 197 A CB -0.608 18.113 19.000 -0.464 0.000 0.814 197 A HN 0.222 nan 8.150 nan 0.000 0.444 198 R N 0.245 120.624 120.500 -0.202 0.000 2.081 198 R HA -0.077 4.263 4.340 0.001 0.000 0.235 198 R C 1.963 178.174 176.300 -0.149 0.000 1.131 198 R CA 2.157 58.144 56.100 -0.188 0.000 0.960 198 R CB -0.414 29.793 30.300 -0.156 0.000 0.856 198 R HN 0.539 nan 8.270 nan 0.000 0.436 199 K N -0.070 120.258 120.400 -0.120 0.000 2.057 199 K HA -0.072 4.248 4.320 0.001 0.000 0.206 199 K C 2.079 178.641 176.600 -0.064 0.000 1.050 199 K CA 1.622 57.858 56.287 -0.086 0.000 0.935 199 K CB -0.196 32.262 32.500 -0.069 0.000 0.715 199 K HN 0.181 nan 8.250 nan 0.000 0.439 200 L N 0.440 121.626 121.223 -0.062 0.000 2.056 200 L HA -0.228 4.112 4.340 0.001 0.000 0.207 200 L C 2.580 179.489 176.870 0.065 0.000 1.078 200 L CA 0.875 55.735 54.840 0.033 0.000 0.749 200 L CB -0.456 41.572 42.059 -0.051 0.000 0.901 200 L HN 0.308 nan 8.230 nan 0.000 0.433 201 C N -0.182 119.083 119.300 -0.059 0.000 2.425 201 C HA -0.152 4.309 4.460 0.001 0.000 0.277 201 C C 2.411 177.368 174.990 -0.054 0.000 1.280 201 C CA 0.520 59.495 59.018 -0.071 0.000 1.744 201 C CB -0.789 26.851 27.740 -0.168 0.000 1.989 201 C HN 0.549 nan 8.230 nan 0.000 0.491 202 D N 0.401 120.753 120.400 -0.080 0.000 2.097 202 D HA -0.143 4.498 4.640 0.001 0.000 0.195 202 D C 2.110 178.368 176.300 -0.070 0.000 0.989 202 D CA 1.210 55.162 54.000 -0.080 0.000 0.827 202 D CB -0.583 40.162 40.800 -0.091 0.000 0.966 202 D HN 0.635 nan 8.370 nan 0.000 0.456 203 E N -0.580 119.575 120.200 -0.075 0.000 2.077 203 E HA -0.183 4.167 4.350 0.001 0.000 0.193 203 E C 1.096 177.524 176.600 -0.286 0.000 0.989 203 E CA 0.867 57.153 56.400 -0.189 0.000 0.800 203 E CB -0.028 29.534 29.700 -0.229 0.000 0.746 203 E HN 0.358 nan 8.360 nan 0.000 0.452 204 Y N 0.264 120.523 120.300 -0.068 0.000 2.468 204 Y HA 0.108 4.659 4.550 0.001 0.000 0.268 204 Y C 0.037 175.913 175.900 -0.040 0.000 1.177 204 Y CA 0.381 58.446 58.100 -0.059 0.000 1.265 204 Y CB 0.501 38.918 38.460 -0.071 0.000 1.103 204 Y HN 0.026 nan 8.280 nan 0.000 0.522 205 D N 0.502 120.941 120.400 0.065 0.000 2.705 205 D HA -0.177 4.463 4.640 0.001 0.000 0.240 205 D C -0.378 176.002 176.300 0.134 0.000 1.137 205 D CA 0.695 54.747 54.000 0.086 0.000 0.677 205 D CB -0.872 39.977 40.800 0.082 0.000 1.049 205 D HN 0.352 nan 8.370 nan 0.000 0.427 206 A N 0.522 123.366 122.820 0.040 0.000 2.354 206 A HA 0.785 5.106 4.320 0.001 0.000 0.321 206 A C 0.016 177.493 177.584 -0.179 0.000 1.125 206 A CA -0.766 51.258 52.037 -0.022 0.000 0.799 206 A CB 1.141 20.119 19.000 -0.037 0.000 1.293 206 A HN 0.250 nan 8.150 nan 0.000 0.452 207 L N 1.343 122.410 121.223 -0.260 0.000 2.305 207 L HA 0.306 4.647 4.340 0.001 0.000 0.281 207 L C -0.452 176.219 176.870 -0.333 0.000 1.085 207 L CA -0.634 53.983 54.840 -0.373 0.000 0.813 207 L CB 0.967 42.772 42.059 -0.423 0.000 1.157 207 L HN 0.625 nan 8.230 nan 0.000 0.436 208 L N 5.150 126.133 121.223 -0.400 0.000 2.281 208 L HA 0.367 4.707 4.340 0.001 0.000 0.285 208 L C -0.399 176.134 176.870 -0.562 0.000 1.074 208 L CA 0.125 54.696 54.840 -0.450 0.000 0.817 208 L CB 1.290 43.027 42.059 -0.536 0.000 1.168 208 L HN 0.259 nan 8.230 nan 0.000 0.434 209 V N 6.306 125.912 119.914 -0.514 0.000 2.378 209 V HA 0.395 4.516 4.120 0.001 0.000 0.288 209 V C -0.527 175.444 176.094 -0.204 0.000 1.016 209 V CA -0.524 61.433 62.300 -0.572 0.000 0.840 209 V CB 1.054 32.178 31.823 -1.164 0.000 0.994 209 V HN 0.433 nan 8.190 nan 0.000 0.431 210 F N 2.842 122.664 119.950 -0.213 0.000 2.405 210 F HA 0.388 4.916 4.527 0.001 0.000 0.355 210 F C 0.503 176.323 175.800 0.033 0.000 1.121 210 F CA -1.634 56.343 58.000 -0.039 0.000 1.112 210 F CB 1.195 40.193 39.000 -0.004 0.000 1.126 210 F HN 0.492 nan 8.300 nan 0.000 0.481 211 D N 3.725 124.331 120.400 0.343 0.000 2.393 211 D HA 0.079 4.719 4.640 0.001 0.000 0.232 211 D C 0.175 176.659 176.300 0.308 0.000 1.192 211 D CA 0.192 54.396 54.000 0.340 0.000 0.882 211 D CB 0.431 41.540 40.800 0.515 0.000 1.038 211 D HN 0.596 nan 8.370 nan 0.000 0.499 212 E N 2.904 123.285 120.200 0.302 0.000 2.585 212 E HA 0.059 4.409 4.350 0.001 0.000 0.206 212 E C 1.565 178.355 176.600 0.316 0.000 1.007 212 E CA -0.141 56.461 56.400 0.336 0.000 1.028 212 E CB 1.014 31.004 29.700 0.484 0.000 1.087 212 E HN 0.326 nan 8.360 nan 0.000 0.455 213 V N 0.952 121.028 119.914 0.270 0.000 2.324 213 V HA -0.323 3.798 4.120 0.001 0.000 0.250 213 V C 2.396 178.603 176.094 0.189 0.000 1.060 213 V CA 2.236 64.676 62.300 0.233 0.000 1.042 213 V CB -0.252 31.709 31.823 0.230 0.000 0.650 213 V HN 0.343 nan 8.190 nan 0.000 0.450 214 Q N -0.940 118.967 119.800 0.177 0.000 2.324 214 Q HA -0.101 4.240 4.340 0.001 0.000 0.207 214 Q C 2.201 178.269 176.000 0.114 0.000 0.928 214 Q CA 1.425 57.305 55.803 0.128 0.000 0.890 214 Q CB 0.115 28.920 28.738 0.113 0.000 1.001 214 Q HN 0.843 nan 8.270 nan 0.000 0.517 215 C N -0.768 118.620 119.300 0.146 0.000 2.618 215 C HA 0.508 4.968 4.460 0.001 0.000 0.264 215 C C 1.274 176.346 174.990 0.138 0.000 1.334 215 C CA -0.429 58.669 59.018 0.135 0.000 1.731 215 C CB -1.201 26.633 27.740 0.158 0.000 1.852 215 C HN 0.374 nan 8.230 nan 0.000 0.566 219 R N 1.119 121.582 120.500 -0.061 0.000 2.148 219 R HA -0.033 4.307 4.340 0.001 0.000 0.227 219 R C 2.440 178.731 176.300 -0.014 0.000 1.103 219 R CA 2.174 58.257 56.100 -0.029 0.000 0.983 219 R CB -0.178 30.111 30.300 -0.018 0.000 0.874 219 R HN 0.339 nan 8.270 nan 0.000 0.451 220 T N -3.999 110.550 114.554 -0.008 0.000 3.129 220 T HA 0.226 4.577 4.350 0.001 0.000 0.251 220 T C 1.256 175.947 174.700 -0.015 0.000 1.117 220 T CA 0.481 62.581 62.100 0.001 0.000 1.034 220 T CB 0.753 69.634 68.868 0.022 0.000 0.968 220 T HN 0.395 nan 8.240 nan 0.000 0.526 221 G N 0.825 109.614 108.800 -0.019 0.000 2.195 221 G HA2 -0.164 3.796 3.960 0.001 0.000 0.224 221 G HA3 -0.164 3.796 3.960 0.001 0.000 0.224 221 G C 0.009 174.899 174.900 -0.016 0.000 0.990 221 G CA -0.058 45.033 45.100 -0.016 0.000 0.639 221 G HN 0.597 nan 8.290 nan 0.000 0.514 222 K N -0.645 119.736 120.400 -0.031 0.000 2.352 222 K HA 0.650 4.970 4.320 0.001 0.000 0.240 222 K C 0.922 177.467 176.600 -0.091 0.000 1.017 222 K CA -0.847 55.415 56.287 -0.042 0.000 0.851 222 K CB 1.733 34.206 32.500 -0.045 0.000 1.261 222 K HN 0.096 nan 8.250 nan 0.000 0.451 223 L N 0.523 121.674 121.223 -0.119 0.000 2.042 223 L HA 0.016 4.357 4.340 0.001 0.000 0.210 223 L C -0.107 176.404 176.870 -0.599 0.000 1.076 223 L CA 1.939 56.599 54.840 -0.300 0.000 0.749 223 L CB -0.027 41.911 42.059 -0.200 0.000 0.893 223 L HN 0.436 nan 8.230 nan 0.000 0.432 224 F N -2.718 117.221 119.950 -0.019 0.000 2.576 224 F HA 0.514 5.042 4.527 0.001 0.000 0.313 224 F C 1.081 176.876 175.800 -0.008 0.000 1.078 224 F CA -0.434 57.590 58.000 0.042 0.000 0.921 224 F CB 1.169 40.279 39.000 0.183 0.000 1.232 224 F HN -0.181 nan 8.300 nan 0.000 0.459 225 A N 2.183 125.182 122.820 0.298 0.000 1.948 225 A HA -0.264 4.056 4.320 0.001 0.000 0.220 225 A C 1.946 179.736 177.584 0.343 0.000 1.177 225 A CA 2.344 54.544 52.037 0.271 0.000 0.636 225 A CB -1.468 17.720 19.000 0.314 0.000 0.815 225 A HN 0.917 nan 8.150 nan 0.000 0.449 226 Y N 0.089 120.617 120.300 0.380 0.000 2.315 226 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 226 Y C 1.973 178.082 175.900 0.348 0.000 1.154 226 Y CA 1.723 60.064 58.100 0.401 0.000 1.229 226 Y CB -0.808 37.960 38.460 0.514 0.000 0.980 226 Y HN 0.432 nan 8.280 nan 0.000 0.540 227 Q N 0.444 119.997 119.800 -0.411 0.000 2.245 227 Q HA -0.078 4.262 4.340 0.001 0.000 0.201 227 Q C 2.028 178.001 176.000 -0.045 0.000 0.955 227 Q CA 0.964 56.593 55.803 -0.289 0.000 0.870 227 Q CB -0.003 28.527 28.738 -0.346 0.000 0.945 227 Q HN 0.425 nan 8.270 nan 0.000 0.461 228 K N 0.013 120.405 120.400 -0.014 0.000 2.062 228 K HA -0.105 4.216 4.320 0.001 0.000 0.205 228 K C 1.724 178.288 176.600 -0.061 0.000 1.051 228 K CA 1.231 57.480 56.287 -0.065 0.000 0.941 228 K CB -0.123 32.288 32.500 -0.148 0.000 0.719 228 K HN 0.292 nan 8.250 nan 0.000 0.440 229 Y N 0.445 120.787 120.300 0.069 0.000 2.457 229 Y HA 0.012 4.562 4.550 0.001 0.000 0.292 229 Y C 1.493 177.459 175.900 0.110 0.000 1.125 229 Y CA 0.957 59.113 58.100 0.093 0.000 1.254 229 Y CB -0.109 38.420 38.460 0.115 0.000 1.012 229 Y HN 0.339 nan 8.280 nan 0.000 0.555 230 G N 0.497 109.458 108.800 0.269 0.000 2.221 230 G HA2 -0.237 3.724 3.960 0.001 0.000 0.265 230 G HA3 -0.237 3.724 3.960 0.001 0.000 0.265 230 G C -0.545 174.502 174.900 0.244 0.000 1.041 230 G CA 0.323 45.555 45.100 0.220 0.000 0.807 230 G HN 0.162 nan 8.290 nan 0.000 0.502 231 V N 0.036 120.156 119.914 0.342 0.000 2.487 231 V HA 0.595 4.715 4.120 0.001 0.000 0.298 231 V C 0.291 176.543 176.094 0.263 0.000 1.028 231 V CA -0.917 61.536 62.300 0.255 0.000 0.860 231 V CB 2.094 34.077 31.823 0.266 0.000 0.991 231 V HN 0.281 nan 8.190 nan 0.000 0.427 232 V N 7.608 127.502 119.914 -0.033 0.000 2.370 232 V HA 0.436 4.557 4.120 0.001 0.000 0.283 232 V C -1.843 173.815 176.094 -0.725 0.000 1.023 232 V CA -1.457 60.629 62.300 -0.358 0.000 0.857 232 V CB 1.653 33.294 31.823 -0.303 0.000 0.985 232 V HN 0.747 nan 8.190 nan 0.000 0.443 233 P HA 0.303 nan 4.420 nan 0.000 0.278 233 P C -0.028 176.631 177.300 -1.068 0.000 1.266 233 P CA -0.352 62.042 63.100 -1.176 0.000 0.807 233 P CB 1.454 32.350 31.700 -1.339 0.000 1.094 234 D N -0.987 118.957 120.400 -0.760 0.000 2.194 234 D HA 0.046 4.687 4.640 0.001 0.000 0.204 234 D C 0.235 176.300 176.300 -0.391 0.000 0.964 234 D CA 1.250 54.910 54.000 -0.568 0.000 0.846 234 D CB 0.380 40.903 40.800 -0.462 0.000 0.962 234 D HN 0.088 nan 8.370 nan 0.000 0.490 235 V N 1.463 121.146 119.914 -0.385 0.000 2.686 235 V HA 0.347 4.467 4.120 0.001 0.000 0.306 235 V C -0.866 175.129 176.094 -0.165 0.000 1.065 235 V CA -0.956 61.228 62.300 -0.193 0.000 0.894 235 V CB 2.742 34.409 31.823 -0.261 0.000 1.004 235 V HN -0.074 nan 8.190 nan 0.000 0.424 236 L N 4.549 125.764 121.223 -0.014 0.000 2.385 236 L HA 0.901 5.241 4.340 0.001 0.000 0.273 236 L C 0.105 176.966 176.870 -0.017 0.000 0.990 236 L CA 0.220 55.049 54.840 -0.017 0.000 0.821 236 L CB 2.321 44.360 42.059 -0.033 0.000 1.279 236 L HN 0.897 nan 8.230 nan 0.000 0.412 237 T N 0.637 115.222 114.554 0.051 0.000 2.855 237 T HA 0.772 5.122 4.350 0.001 0.000 0.281 237 T C -0.253 174.549 174.700 0.170 0.000 1.007 237 T CA -0.551 61.613 62.100 0.107 0.000 1.009 237 T CB 1.637 70.594 68.868 0.149 0.000 0.983 237 T HN 0.774 nan 8.240 nan 0.000 0.455 238 T N 0.225 114.893 114.554 0.191 0.000 2.923 238 T HA 0.756 5.106 4.350 0.001 0.000 0.311 238 T C -0.686 174.147 174.700 0.223 0.000 1.183 238 T CA 0.288 62.548 62.100 0.267 0.000 1.020 238 T CB 1.219 70.307 68.868 0.367 0.000 1.165 238 T HN 1.389 nan 8.240 nan 0.000 0.482 239 A N 3.089 126.034 122.820 0.208 0.000 5.519 239 A HA 0.741 5.062 4.320 0.001 0.000 0.158 239 A C 0.439 178.102 177.584 0.131 0.000 0.860 239 A CA 0.446 52.583 52.037 0.166 0.000 1.134 239 A CB -0.414 18.683 19.000 0.161 0.000 2.248 239 A HN 0.964 nan 8.150 nan 0.000 1.056 240 K N -1.761 118.702 120.400 0.106 0.000 2.331 240 K HA -0.319 4.001 4.320 0.001 0.000 0.159 240 K C 1.400 178.024 176.600 0.041 0.000 0.830 240 K CA 2.077 58.406 56.287 0.070 0.000 0.383 240 K CB -1.652 30.893 32.500 0.075 0.000 0.742 240 K HN 1.334 nan 8.250 nan 0.000 0.782 241 G N 0.924 109.740 108.800 0.026 0.000 2.535 241 G HA2 -0.137 3.823 3.960 0.001 0.000 0.218 241 G HA3 -0.137 3.823 3.960 0.001 0.000 0.218 241 G C 1.212 176.104 174.900 -0.014 0.000 1.122 241 G CA 0.901 45.993 45.100 -0.014 0.000 0.769 241 G HN 0.289 nan 8.290 nan 0.000 0.549 242 L N 1.325 122.568 121.223 0.033 0.000 2.081 242 L HA 0.059 4.400 4.340 0.001 0.000 0.212 242 L C 2.321 179.200 176.870 0.015 0.000 1.080 242 L CA 2.258 57.128 54.840 0.049 0.000 0.754 242 L CB -0.529 41.604 42.059 0.123 0.000 0.893 242 L HN 0.110 nan 8.230 nan 0.000 0.433 243 G N -2.640 106.165 108.800 0.008 0.000 3.277 243 G HA2 0.335 4.296 3.960 0.001 0.000 0.243 243 G HA3 0.335 4.296 3.960 0.001 0.000 0.243 243 G C 1.087 175.966 174.900 -0.035 0.000 1.107 243 G CA 0.241 45.332 45.100 -0.014 0.000 0.771 243 G HN 0.791 nan 8.290 nan 0.000 0.544 244 G N -0.629 108.143 108.800 -0.047 0.000 2.187 244 G HA2 0.142 4.103 3.960 0.001 0.000 0.261 244 G HA3 0.142 4.103 3.960 0.001 0.000 0.261 244 G C 1.178 176.049 174.900 -0.048 0.000 1.000 244 G CA 1.323 46.385 45.100 -0.064 0.000 0.718 244 G HN 1.834 nan 8.290 nan 0.000 0.519 245 G N -3.124 105.657 108.800 -0.032 0.000 2.480 245 G HA2 0.080 4.040 3.960 0.001 0.000 0.193 245 G HA3 0.080 4.040 3.960 0.001 0.000 0.193 245 G C 0.275 175.167 174.900 -0.013 0.000 1.004 245 G CA 0.204 45.293 45.100 -0.019 0.000 0.696 245 G HN 1.455 nan 8.290 nan 0.000 0.478 246 V N 3.129 123.032 119.914 -0.019 0.000 2.530 246 V HA 0.450 4.570 4.120 0.001 0.000 0.282 246 V C -1.735 174.349 176.094 -0.017 0.000 1.048 246 V CA -1.260 61.025 62.300 -0.025 0.000 0.997 246 V CB 1.200 33.002 31.823 -0.035 0.000 0.987 246 V HN 0.156 nan 8.190 nan 0.000 0.477 247 P HA 0.397 nan 4.420 nan 0.000 0.267 247 P C -0.525 176.780 177.300 0.009 0.000 1.209 247 P CA 0.362 63.461 63.100 -0.002 0.000 0.763 247 P CB 0.490 32.179 31.700 -0.019 0.000 0.816 248 I N 1.696 122.294 120.570 0.046 0.000 2.882 248 I HA 0.694 4.865 4.170 0.001 0.000 0.298 248 I C -1.061 175.133 176.117 0.128 0.000 1.462 248 I CA -0.452 60.895 61.300 0.078 0.000 1.000 248 I CB 2.074 40.106 38.000 0.053 0.000 1.340 248 I HN 0.510 nan 8.210 nan 0.000 0.462 249 G N 3.931 112.836 108.800 0.175 0.000 2.672 249 G HA2 0.916 4.876 3.960 0.001 0.000 0.292 249 G HA3 0.916 4.876 3.960 0.001 0.000 0.292 249 G C -2.017 173.021 174.900 0.230 0.000 1.375 249 G CA -0.247 44.970 45.100 0.196 0.000 0.890 249 G HN 0.972 nan 8.290 nan 0.000 0.476 250 A N -0.648 122.281 122.820 0.182 0.000 2.594 250 A HA 0.819 5.140 4.320 0.001 0.000 0.295 250 A C -1.447 176.179 177.584 0.071 0.000 1.071 250 A CA -0.541 51.540 52.037 0.072 0.000 0.685 250 A CB 1.860 20.863 19.000 0.005 0.000 1.285 250 A HN 1.450 nan 8.150 nan 0.000 0.405 251 V N 1.581 121.515 119.914 0.035 0.000 2.656 251 V HA 0.560 4.681 4.120 0.001 0.000 0.307 251 V C -0.634 175.425 176.094 -0.057 0.000 1.051 251 V CA -0.248 62.071 62.300 0.032 0.000 0.893 251 V CB 1.540 33.424 31.823 0.101 0.000 0.999 251 V HN 0.707 nan 8.190 nan 0.000 0.426 252 I N 4.915 125.428 120.570 -0.094 0.000 2.433 252 I HA 0.675 4.845 4.170 0.001 0.000 0.292 252 I C -0.478 175.600 176.117 -0.065 0.000 1.001 252 I CA -0.967 60.230 61.300 -0.172 0.000 1.119 252 I CB 2.071 39.854 38.000 -0.361 0.000 1.289 252 I HN 0.531 nan 8.210 nan 0.000 0.438 253 V N 2.388 122.276 119.914 -0.043 0.000 2.680 253 V HA 0.618 4.739 4.120 0.001 0.000 0.309 253 V C -0.364 175.805 176.094 0.124 0.000 1.052 253 V CA -0.805 61.526 62.300 0.051 0.000 0.908 253 V CB 1.592 33.406 31.823 -0.014 0.000 1.001 253 V HN 0.841 nan 8.190 nan 0.000 0.431 254 N N 1.834 120.653 118.700 0.199 0.000 2.322 254 N HA 0.137 4.878 4.740 0.001 0.000 0.270 254 N C 0.753 176.279 175.510 0.027 0.000 1.286 254 N CA 0.183 53.310 53.050 0.129 0.000 0.948 254 N CB 0.372 38.882 38.487 0.038 0.000 1.164 254 N HN 0.823 nan 8.380 nan 0.000 0.551 255 E N -0.404 119.807 120.200 0.018 0.000 2.150 255 E HA -0.140 4.210 4.350 0.001 0.000 0.193 255 E C 1.897 178.501 176.600 0.006 0.000 0.985 255 E CA 1.054 57.461 56.400 0.013 0.000 0.814 255 E CB -0.171 29.538 29.700 0.015 0.000 0.752 255 E HN 0.640 nan 8.360 nan 0.000 0.466 256 R N -0.297 120.190 120.500 -0.022 0.000 2.091 256 R HA -0.084 4.257 4.340 0.001 0.000 0.238 256 R C 1.621 177.900 176.300 -0.034 0.000 1.136 256 R CA 1.568 57.657 56.100 -0.018 0.000 0.959 256 R CB -0.299 29.941 30.300 -0.100 0.000 0.856 256 R HN 0.175 nan 8.270 nan 0.000 0.437 257 A N 0.373 123.124 122.820 -0.115 0.000 2.307 257 A HA 0.033 4.354 4.320 0.001 0.000 0.218 257 A C 0.357 177.924 177.584 -0.027 0.000 1.228 257 A CA -0.182 51.775 52.037 -0.134 0.000 0.857 257 A CB -0.199 18.677 19.000 -0.206 0.000 0.897 257 A HN 0.340 nan 8.150 nan 0.000 0.495 258 N N 0.862 119.566 118.700 0.008 0.000 2.807 258 N HA 0.219 4.959 4.740 0.001 0.000 0.259 258 N C 0.555 176.087 175.510 0.036 0.000 1.149 258 N CA 0.525 53.586 53.050 0.018 0.000 1.042 258 N CB 0.557 39.057 38.487 0.021 0.000 1.367 258 N HN 0.205 nan 8.380 nan 0.000 0.516 259 V N 0.136 120.071 119.914 0.034 0.000 3.485 259 V HA 0.370 4.491 4.120 0.001 0.000 0.280 259 V C 0.714 176.817 176.094 0.015 0.000 1.495 259 V CA -0.169 62.156 62.300 0.041 0.000 1.018 259 V CB -0.525 31.350 31.823 0.086 0.000 0.818 259 V HN 0.190 nan 8.190 nan 0.000 0.436 260 L N 1.978 123.199 121.223 -0.003 0.000 2.461 260 L HA 0.422 4.762 4.340 0.001 0.000 0.272 260 L C 0.335 177.207 176.870 0.005 0.000 1.197 260 L CA 0.599 55.429 54.840 -0.015 0.000 0.836 260 L CB 0.424 42.453 42.059 -0.049 0.000 1.105 260 L HN 0.381 nan 8.230 nan 0.000 0.477 261 E N 2.478 122.680 120.200 0.004 0.000 2.281 261 E HA 0.404 4.755 4.350 0.001 0.000 0.262 261 E C -2.430 174.177 176.600 0.012 0.000 0.933 261 E CA -2.144 54.263 56.400 0.011 0.000 0.809 261 E CB 1.203 30.907 29.700 0.006 0.000 1.242 261 E HN 0.347 nan 8.360 nan 0.000 0.418 262 P HA -0.001 nan 4.420 nan 0.000 0.262 262 P C 0.522 177.821 177.300 -0.001 0.000 1.182 262 P CA 1.016 64.120 63.100 0.006 0.000 0.761 262 P CB 0.360 32.062 31.700 0.004 0.000 0.795 263 G N 3.028 111.825 108.800 -0.005 0.000 2.234 263 G HA2 -0.255 3.706 3.960 0.001 0.000 0.235 263 G HA3 -0.255 3.706 3.960 0.001 0.000 0.235 263 G C 1.022 175.924 174.900 0.003 0.000 0.997 263 G CA 0.259 45.354 45.100 -0.008 0.000 0.623 263 G HN 0.445 nan 8.290 nan 0.000 0.514 264 D N -0.095 120.311 120.400 0.011 0.000 2.178 264 D HA 0.157 4.797 4.640 0.001 0.000 0.202 264 D C 0.937 177.282 176.300 0.075 0.000 0.974 264 D CA 1.799 55.812 54.000 0.021 0.000 0.841 264 D CB 0.080 40.881 40.800 0.002 0.000 0.953 264 D HN 0.658 nan 8.370 nan 0.000 0.478 265 H N -2.150 116.868 119.070 -0.087 0.000 3.068 265 H HA 0.568 5.125 4.556 0.001 0.000 0.342 265 H C -0.456 174.855 175.328 -0.028 0.000 1.284 265 H CA -0.059 55.917 56.048 -0.120 0.000 1.181 265 H CB 1.514 31.099 29.762 -0.296 0.000 1.898 265 H HN 0.038 nan 8.280 nan 0.000 0.540 266 G N 0.262 108.753 108.800 -0.514 0.000 2.441 266 G HA2 0.475 4.436 3.960 0.001 0.000 0.294 266 G HA3 0.475 4.436 3.960 0.001 0.000 0.294 266 G C -1.562 173.253 174.900 -0.141 0.000 1.393 266 G CA -0.075 44.956 45.100 -0.115 0.000 0.796 266 G HN 0.724 nan 8.290 nan 0.000 0.494 267 T N -1.764 112.780 114.554 -0.016 0.000 3.047 267 T HA 0.526 4.877 4.350 0.001 0.000 0.340 267 T C 1.121 175.793 174.700 -0.046 0.000 1.421 267 T CA 0.718 62.804 62.100 -0.023 0.000 1.090 267 T CB 1.373 70.275 68.868 0.057 0.000 1.292 267 T HN 0.577 nan 8.240 nan 0.000 0.480 268 T N 3.117 117.601 114.554 -0.116 0.000 2.643 268 T HA 0.031 4.381 4.350 0.001 0.000 0.264 268 T C 1.289 176.000 174.700 0.018 0.000 1.045 268 T CA 1.634 63.637 62.100 -0.163 0.000 1.155 268 T CB -0.354 68.234 68.868 -0.467 0.000 0.863 268 T HN 0.600 nan 8.240 nan 0.000 0.420 269 F N 1.430 121.416 119.950 0.060 0.000 2.416 269 F HA 0.318 4.846 4.527 0.001 0.000 0.296 269 F C 1.908 177.737 175.800 0.048 0.000 1.099 269 F CA -0.923 57.117 58.000 0.067 0.000 1.427 269 F CB -1.030 37.965 39.000 -0.009 0.000 1.079 269 F HN 0.100 nan 8.300 nan 0.000 0.536 270 G N -0.407 108.497 108.800 0.173 0.000 2.305 270 G HA2 0.354 4.315 3.960 0.001 0.000 0.243 270 G HA3 0.354 4.315 3.960 0.001 0.000 0.243 270 G C 1.119 176.017 174.900 -0.003 0.000 1.288 270 G CA 0.252 45.386 45.100 0.056 0.000 0.901 270 G HN 0.730 nan 8.290 nan 0.000 0.516 271 G N 1.639 110.406 108.800 -0.056 0.000 2.157 271 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 271 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 271 G C 0.435 175.233 174.900 -0.170 0.000 0.979 271 G CA 0.302 45.273 45.100 -0.215 0.000 0.650 271 G HN 1.454 nan 8.290 nan 0.000 0.529 272 N N 0.450 119.118 118.700 -0.053 0.000 2.416 272 N HA 0.434 5.174 4.740 0.001 0.000 0.246 272 N C -0.682 174.789 175.510 -0.065 0.000 1.260 272 N CA -0.701 52.355 53.050 0.010 0.000 0.897 272 N CB 0.935 39.525 38.487 0.171 0.000 1.110 272 N HN 0.102 nan 8.380 nan 0.000 0.439 273 P HA -0.157 nan 4.420 nan 0.000 0.218 273 P C 1.371 178.640 177.300 -0.052 0.000 1.149 273 P CA 0.570 63.639 63.100 -0.051 0.000 0.817 273 P CB 0.096 31.784 31.700 -0.020 0.000 0.785 274 L N 0.376 121.581 121.223 -0.031 0.000 1.994 274 L HA -0.057 4.283 4.340 0.001 0.000 0.208 274 L C 2.488 179.323 176.870 -0.059 0.000 1.071 274 L CA 2.241 57.059 54.840 -0.036 0.000 0.745 274 L CB -1.632 40.412 42.059 -0.026 0.000 0.892 274 L HN -0.088 nan 8.230 nan 0.000 0.431 275 A N -1.458 121.318 122.820 -0.073 0.000 1.902 275 A HA -0.224 4.097 4.320 0.001 0.000 0.217 275 A C 2.368 179.879 177.584 -0.123 0.000 1.181 275 A CA 1.803 53.789 52.037 -0.086 0.000 0.623 275 A CB -1.468 17.483 19.000 -0.081 0.000 0.818 275 A HN 0.642 nan 8.150 nan 0.000 0.443 276 C N -1.368 117.819 119.300 -0.189 0.000 2.435 276 C HA 0.000 4.461 4.460 0.001 0.000 0.279 276 C C 2.748 177.655 174.990 -0.138 0.000 1.321 276 C CA 1.180 60.046 59.018 -0.252 0.000 1.752 276 C CB -1.238 26.264 27.740 -0.397 0.000 1.959 276 C HN 0.721 nan 8.230 nan 0.000 0.500 277 R N 1.978 122.420 120.500 -0.097 0.000 2.083 277 R HA -0.087 4.253 4.340 0.001 0.000 0.237 277 R C 2.164 178.431 176.300 -0.055 0.000 1.137 277 R CA 2.130 58.193 56.100 -0.062 0.000 0.951 277 R CB -0.767 29.506 30.300 -0.044 0.000 0.851 277 R HN 0.429 nan 8.270 nan 0.000 0.434 278 A N -0.374 122.412 122.820 -0.057 0.000 1.883 278 A HA -0.084 4.237 4.320 0.001 0.000 0.217 278 A C 2.425 179.976 177.584 -0.055 0.000 1.186 278 A CA 1.874 53.880 52.037 -0.051 0.000 0.624 278 A CB -1.554 17.419 19.000 -0.046 0.000 0.822 278 A HN 0.552 nan 8.150 nan 0.000 0.444 279 G N -0.640 108.129 108.800 -0.053 0.000 2.440 279 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 279 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 279 G C 1.518 176.400 174.900 -0.030 0.000 1.154 279 G CA 1.292 46.374 45.100 -0.030 0.000 0.767 279 G HN 0.343 nan 8.290 nan 0.000 0.552 280 V N 1.008 120.900 119.914 -0.037 0.000 2.332 280 V HA -0.202 3.919 4.120 0.001 0.000 0.248 280 V C 3.163 179.227 176.094 -0.050 0.000 1.055 280 V CA 2.391 64.672 62.300 -0.031 0.000 1.038 280 V CB -0.969 30.837 31.823 -0.028 0.000 0.651 280 V HN 0.401 nan 8.190 nan 0.000 0.450 281 T N -0.193 114.325 114.554 -0.060 0.000 2.746 281 T HA -0.151 4.199 4.350 0.001 0.000 0.267 281 T C 1.933 176.558 174.700 -0.126 0.000 1.039 281 T CA 1.601 63.655 62.100 -0.077 0.000 1.142 281 T CB -0.197 68.632 68.868 -0.065 0.000 0.866 281 T HN 0.281 nan 8.240 nan 0.000 0.444 282 V N 1.171 121.008 119.914 -0.128 0.000 2.270 282 V HA -0.069 4.052 4.120 0.001 0.000 0.245 282 V C 2.288 178.264 176.094 -0.196 0.000 1.043 282 V CA 1.327 63.520 62.300 -0.178 0.000 1.014 282 V CB -0.478 31.263 31.823 -0.136 0.000 0.645 282 V HN 0.434 nan 8.190 nan 0.000 0.447 283 I N -0.569 119.925 120.570 -0.125 0.000 2.315 283 I HA -0.237 3.934 4.170 0.001 0.000 0.248 283 I C 2.530 178.567 176.117 -0.133 0.000 1.117 283 I CA 1.548 62.779 61.300 -0.115 0.000 1.404 283 I CB -0.112 37.868 38.000 -0.034 0.000 1.071 283 I HN 0.273 nan 8.210 nan 0.000 0.419 284 K N 0.131 120.462 120.400 -0.115 0.000 2.057 284 K HA -0.252 4.068 4.320 0.001 0.000 0.207 284 K C 1.998 178.499 176.600 -0.166 0.000 1.049 284 K CA 1.608 57.831 56.287 -0.106 0.000 0.931 284 K CB -0.118 32.339 32.500 -0.072 0.000 0.714 284 K HN 0.211 nan 8.250 nan 0.000 0.440 285 E N 1.294 121.346 120.200 -0.247 0.000 2.051 285 E HA -0.118 4.233 4.350 0.001 0.000 0.192 285 E C 1.785 177.983 176.600 -0.670 0.000 0.991 285 E CA 1.074 57.244 56.400 -0.383 0.000 0.799 285 E CB -0.102 29.328 29.700 -0.449 0.000 0.748 285 E HN 0.178 nan 8.360 nan 0.000 0.449 286 L N 0.116 120.934 121.223 -0.675 0.000 2.141 286 L HA -0.093 4.247 4.340 0.001 0.000 0.209 286 L C 2.257 178.937 176.870 -0.318 0.000 1.094 286 L CA 1.611 56.011 54.840 -0.733 0.000 0.763 286 L CB -0.648 41.151 42.059 -0.433 0.000 0.908 286 L HN 0.305 nan 8.230 nan 0.000 0.437 287 T N -3.886 110.548 114.554 -0.200 0.000 3.129 287 T HA 0.064 4.415 4.350 0.001 0.000 0.251 287 T C 0.756 175.438 174.700 -0.031 0.000 1.117 287 T CA -0.308 61.747 62.100 -0.076 0.000 1.034 287 T CB -0.142 68.695 68.868 -0.052 0.000 0.968 287 T HN 0.092 nan 8.240 nan 0.000 0.526 288 K N 2.099 122.476 120.400 -0.038 0.000 2.414 288 K HA 0.125 4.445 4.320 0.001 0.000 0.272 288 K C 0.319 176.964 176.600 0.074 0.000 0.993 288 K CA -0.244 56.058 56.287 0.025 0.000 0.964 288 K CB 0.377 32.907 32.500 0.050 0.000 0.925 288 K HN 0.207 nan 8.250 nan 0.000 0.487 289 E N 1.015 121.249 120.200 0.057 0.000 2.585 289 E HA -0.073 4.278 4.350 0.001 0.000 0.252 289 E C 0.843 177.488 176.600 0.075 0.000 0.981 289 E CA 1.634 58.068 56.400 0.056 0.000 0.943 289 E CB -0.191 29.533 29.700 0.039 0.000 0.923 289 E HN 0.687 nan 8.360 nan 0.000 0.486 290 G N 4.047 112.889 108.800 0.070 0.000 2.225 290 G HA2 -0.385 3.576 3.960 0.001 0.000 0.254 290 G HA3 -0.385 3.576 3.960 0.001 0.000 0.254 290 G C 0.714 175.653 174.900 0.064 0.000 0.988 290 G CA 0.240 45.372 45.100 0.054 0.000 0.625 290 G HN 0.574 nan 8.290 nan 0.000 0.527 291 F N 1.112 121.049 119.950 -0.022 0.000 2.075 291 F HA 0.185 4.712 4.527 0.001 0.000 0.297 291 F C 2.573 178.347 175.800 -0.044 0.000 1.113 291 F CA 2.352 60.331 58.000 -0.035 0.000 1.218 291 F CB -0.330 38.644 39.000 -0.044 0.000 0.984 291 F HN 0.187 nan 8.300 nan 0.000 0.472 292 L N -0.197 121.178 121.223 0.254 0.000 2.093 292 L HA -0.171 4.169 4.340 0.001 0.000 0.208 292 L C 2.246 179.128 176.870 0.020 0.000 1.085 292 L CA 1.233 56.158 54.840 0.141 0.000 0.755 292 L CB -0.656 41.465 42.059 0.103 0.000 0.904 292 L HN 0.085 nan 8.230 nan 0.000 0.435 293 E N -0.057 120.151 120.200 0.013 0.000 2.118 293 E HA -0.267 4.084 4.350 0.001 0.000 0.195 293 E C 2.001 178.577 176.600 -0.040 0.000 0.992 293 E CA 1.114 57.509 56.400 -0.008 0.000 0.804 293 E CB -0.073 29.629 29.700 0.003 0.000 0.741 293 E HN 0.294 nan 8.360 nan 0.000 0.458 294 E N 0.094 120.238 120.200 -0.092 0.000 2.150 294 E HA -0.101 4.249 4.350 0.001 0.000 0.193 294 E C 1.822 178.305 176.600 -0.195 0.000 0.985 294 E CA 0.611 56.925 56.400 -0.145 0.000 0.814 294 E CB -0.037 29.534 29.700 -0.214 0.000 0.752 294 E HN 0.089 nan 8.360 nan 0.000 0.466 295 V N 0.903 120.686 119.914 -0.219 0.000 2.332 295 V HA -0.267 3.853 4.120 0.001 0.000 0.248 295 V C 2.415 178.456 176.094 -0.087 0.000 1.055 295 V CA 2.242 64.441 62.300 -0.170 0.000 1.038 295 V CB -0.602 31.166 31.823 -0.091 0.000 0.651 295 V HN 0.415 nan 8.190 nan 0.000 0.450 296 E N -0.056 120.114 120.200 -0.049 0.000 2.085 296 E HA -0.258 4.093 4.350 0.001 0.000 0.194 296 E C 2.213 178.818 176.600 0.008 0.000 0.994 296 E CA 1.485 57.875 56.400 -0.016 0.000 0.801 296 E CB -0.041 29.654 29.700 -0.008 0.000 0.743 296 E HN 0.573 nan 8.360 nan 0.000 0.453 297 E N 0.795 121.002 120.200 0.011 0.000 2.077 297 E HA -0.181 4.169 4.350 0.001 0.000 0.193 297 E C 2.027 178.699 176.600 0.119 0.000 0.989 297 E CA 1.084 57.528 56.400 0.075 0.000 0.800 297 E CB -0.152 29.604 29.700 0.094 0.000 0.746 297 E HN 0.319 nan 8.360 nan 0.000 0.452 298 K N 0.052 120.444 120.400 -0.012 0.000 2.057 298 K HA -0.079 4.241 4.320 0.001 0.000 0.207 298 K C 2.245 178.890 176.600 0.074 0.000 1.049 298 K CA 1.165 57.400 56.287 -0.085 0.000 0.931 298 K CB -0.374 31.913 32.500 -0.355 0.000 0.714 298 K HN 0.158 nan 8.250 nan 0.000 0.440 299 G N 1.733 110.553 108.800 0.034 0.000 2.440 299 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 299 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 299 G C 1.313 176.273 174.900 0.100 0.000 1.154 299 G CA 0.924 46.058 45.100 0.058 0.000 0.767 299 G HN 0.204 nan 8.290 nan 0.000 0.552 300 N N -0.357 118.408 118.700 0.109 0.000 2.120 300 N HA -0.110 4.631 4.740 0.001 0.000 0.188 300 N C 1.777 177.389 175.510 0.170 0.000 1.024 300 N CA 1.063 54.181 53.050 0.114 0.000 0.852 300 N CB -0.568 37.979 38.487 0.100 0.000 1.003 300 N HN 0.513 nan 8.380 nan 0.000 0.424 301 Y N 1.405 121.764 120.300 0.099 0.000 2.114 301 Y HA -0.106 4.444 4.550 0.001 0.000 0.284 301 Y C 1.250 177.220 175.900 0.117 0.000 1.143 301 Y CA 0.685 58.866 58.100 0.136 0.000 1.135 301 Y CB -0.489 38.135 38.460 0.273 0.000 0.980 301 Y HN 0.021 nan 8.280 nan 0.000 0.499 305 K N 1.426 121.771 120.400 -0.092 0.000 2.057 305 K HA 0.006 4.327 4.320 0.001 0.000 0.207 305 K C 1.979 178.546 176.600 -0.055 0.000 1.049 305 K CA 1.701 57.933 56.287 -0.091 0.000 0.931 305 K CB -0.019 32.405 32.500 -0.127 0.000 0.714 305 K HN 0.175 nan 8.250 nan 0.000 0.440 306 L N 0.838 122.027 121.223 -0.057 0.000 2.156 306 L HA -0.169 4.171 4.340 0.001 0.000 0.208 306 L C 2.549 179.378 176.870 -0.069 0.000 1.095 306 L CA 0.796 55.583 54.840 -0.090 0.000 0.770 306 L CB -0.321 41.655 42.059 -0.138 0.000 0.914 306 L HN 0.198 nan 8.230 nan 0.000 0.439 307 Q N 0.468 120.240 119.800 -0.046 0.000 2.079 307 Q HA -0.077 4.263 4.340 0.001 0.000 0.200 307 Q C 0.789 176.783 176.000 -0.010 0.000 0.974 307 Q CA 0.922 56.708 55.803 -0.029 0.000 0.840 307 Q CB -0.156 28.570 28.738 -0.021 0.000 0.898 307 Q HN 0.589 nan 8.270 nan 0.000 0.430 311 E N 1.179 121.410 120.200 0.052 0.000 2.077 311 E HA -0.192 4.159 4.350 0.001 0.000 0.193 311 E C 1.552 178.180 176.600 0.046 0.000 0.989 311 E CA 1.797 58.220 56.400 0.038 0.000 0.800 311 E CB -0.162 29.551 29.700 0.023 0.000 0.746 311 E HN 0.505 nan 8.360 nan 0.000 0.452 312 E N -1.350 118.900 120.200 0.084 0.000 2.112 312 E HA -0.087 4.264 4.350 0.001 0.000 0.190 312 E C -0.295 176.268 176.600 -0.062 0.000 0.979 312 E CA 0.503 56.918 56.400 0.025 0.000 0.814 312 E CB 0.120 29.866 29.700 0.078 0.000 0.762 312 E HN 0.410 nan 8.360 nan 0.000 0.460 313 Y N 1.344 121.652 120.300 0.014 0.000 2.385 313 Y HA 0.131 4.681 4.550 0.001 0.000 0.341 313 Y C 0.413 176.333 175.900 0.034 0.000 0.965 313 Y CA -0.829 57.289 58.100 0.029 0.000 1.180 313 Y CB 1.505 39.994 38.460 0.048 0.000 1.139 313 Y HN -0.037 nan 8.280 nan 0.000 0.502 314 D N 1.538 122.000 120.400 0.104 0.000 2.218 314 D HA -0.148 4.492 4.640 0.001 0.000 0.204 314 D C 2.144 178.515 176.300 0.118 0.000 0.976 314 D CA 1.304 55.353 54.000 0.082 0.000 0.853 314 D CB 0.053 40.876 40.800 0.039 0.000 0.939 314 D HN 0.492 nan 8.370 nan 0.000 0.481 315 V N -1.504 118.514 119.914 0.174 0.000 2.970 315 V HA -0.021 4.099 4.120 0.001 0.000 0.260 315 V C 0.996 177.254 176.094 0.273 0.000 1.100 315 V CA 0.291 62.713 62.300 0.203 0.000 1.122 315 V CB -0.663 31.280 31.823 0.200 0.000 0.721 315 V HN -0.150 nan 8.190 nan 0.000 0.483 316 V N 1.438 121.483 119.914 0.218 0.000 2.389 316 V HA 0.635 4.756 4.120 0.001 0.000 0.264 316 V C 1.467 177.568 176.094 0.010 0.000 1.049 316 V CA 0.547 62.895 62.300 0.079 0.000 0.932 316 V CB 0.213 32.055 31.823 0.032 0.000 1.011 316 V HN 0.449 nan 8.190 nan 0.000 0.475 317 A N 3.746 126.542 122.820 -0.041 0.000 1.935 317 A HA 0.169 4.489 4.320 0.001 0.000 0.214 317 A C 0.746 178.292 177.584 -0.063 0.000 1.178 317 A CA 0.923 52.940 52.037 -0.033 0.000 0.640 317 A CB 0.051 19.037 19.000 -0.023 0.000 0.825 317 A HN 0.734 nan 8.150 nan 0.000 0.447 318 D N -2.813 117.514 120.400 -0.121 0.000 2.663 318 D HA 0.491 5.131 4.640 0.001 0.000 0.233 318 D C -1.770 174.436 176.300 -0.156 0.000 1.240 318 D CA -0.156 53.780 54.000 -0.107 0.000 0.774 318 D CB 2.007 42.758 40.800 -0.081 0.000 1.443 318 D HN -0.036 nan 8.370 nan 0.000 0.441 319 V N 2.858 122.701 119.914 -0.119 0.000 2.638 319 V HA 0.756 4.876 4.120 0.001 0.000 0.306 319 V C -0.321 175.725 176.094 -0.081 0.000 1.052 319 V CA -0.689 61.531 62.300 -0.133 0.000 0.885 319 V CB 1.871 33.612 31.823 -0.137 0.000 0.999 319 V HN 0.685 nan 8.190 nan 0.000 0.424 320 R N 2.746 123.203 120.500 -0.072 0.000 2.752 320 R HA 0.952 5.292 4.340 0.001 0.000 0.271 320 R C -0.207 176.085 176.300 -0.013 0.000 1.026 320 R CA -0.446 55.636 56.100 -0.029 0.000 0.901 320 R CB 2.235 32.527 30.300 -0.012 0.000 1.243 320 R HN 1.359 nan 8.270 nan 0.000 0.463 327 G N 5.720 114.495 108.800 -0.042 0.000 2.452 327 G HA2 0.836 4.796 3.960 0.001 0.000 0.324 327 G HA3 0.836 4.796 3.960 0.001 0.000 0.324 327 G C -1.177 173.617 174.900 -0.176 0.000 1.214 327 G CA -0.457 44.596 45.100 -0.079 0.000 0.947 327 G HN 0.416 nan 8.290 nan 0.000 0.478 328 I N 1.194 121.608 120.570 -0.260 0.000 2.382 328 I HA 0.277 4.447 4.170 0.001 0.000 0.285 328 I C 0.081 175.828 176.117 -0.616 0.000 1.007 328 I CA -0.433 60.600 61.300 -0.445 0.000 1.142 328 I CB 1.980 39.663 38.000 -0.528 0.000 1.289 328 I HN 0.412 nan 8.210 nan 0.000 0.453 329 Q N 5.815 125.291 119.800 -0.540 0.000 2.257 329 Q HA 0.528 4.868 4.340 0.001 0.000 0.255 329 Q C -1.476 174.164 176.000 -0.601 0.000 0.920 329 Q CA -0.550 54.976 55.803 -0.462 0.000 0.927 329 Q CB 1.212 29.827 28.738 -0.206 0.000 1.229 329 Q HN 0.432 nan 8.270 nan 0.000 0.433 330 F N 1.460 121.403 119.950 -0.011 0.000 2.432 330 F HA 0.477 5.005 4.527 0.001 0.000 0.329 330 F C 0.779 176.580 175.800 0.003 0.000 1.076 330 F CA -0.824 57.174 58.000 -0.002 0.000 1.018 330 F CB 0.878 39.880 39.000 0.003 0.000 1.201 330 F HN 0.424 nan 8.300 nan 0.000 0.489 331 R N 0.410 121.029 120.500 0.200 0.000 2.756 331 R HA -0.008 4.333 4.340 0.001 0.000 0.264 331 R C 1.281 177.648 176.300 0.110 0.000 1.026 331 R CA 0.124 56.293 56.100 0.115 0.000 1.121 331 R CB 0.390 30.748 30.300 0.096 0.000 0.999 331 R HN 0.691 nan 8.270 nan 0.000 0.449 332 E N 1.709 121.950 120.200 0.068 0.000 2.219 332 E HA -0.194 4.156 4.350 0.001 0.000 0.198 332 E C 1.334 177.961 176.600 0.045 0.000 0.998 332 E CA 1.732 58.163 56.400 0.052 0.000 0.818 332 E CB -0.155 29.563 29.700 0.031 0.000 0.741 332 E HN 0.586 nan 8.360 nan 0.000 0.477 333 E N -0.470 119.756 120.200 0.043 0.000 2.418 333 E HA 0.016 4.366 4.350 0.001 0.000 0.197 333 E C 0.218 176.830 176.600 0.021 0.000 1.026 333 E CA 0.225 56.642 56.400 0.028 0.000 0.862 333 E CB 0.213 29.929 29.700 0.026 0.000 0.799 333 E HN 0.165 nan 8.360 nan 0.000 0.518 334 V N 0.925 120.859 119.914 0.033 0.000 2.417 334 V HA 0.243 4.363 4.120 0.001 0.000 0.291 334 V C -0.180 175.908 176.094 -0.011 0.000 1.024 334 V CA -0.918 61.374 62.300 -0.013 0.000 0.861 334 V CB 1.842 33.644 31.823 -0.035 0.000 0.985 334 V HN 0.014 nan 8.190 nan 0.000 0.436 335 S N 4.147 119.819 115.700 -0.046 0.000 2.474 335 S HA 0.104 4.575 4.470 0.001 0.000 0.276 335 S C 1.502 176.071 174.600 -0.051 0.000 1.227 335 S CA -0.481 57.706 58.200 -0.022 0.000 1.050 335 S CB 0.341 63.527 63.200 -0.023 0.000 0.939 335 S HN 0.901 nan 8.310 nan 0.000 0.490 336 N N 6.707 125.438 118.700 0.053 0.000 2.137 336 N HA -0.211 4.529 4.740 0.001 0.000 0.190 336 N C 1.363 176.913 175.510 0.067 0.000 1.017 336 N CA 1.417 54.541 53.050 0.123 0.000 0.859 336 N CB -0.408 38.224 38.487 0.242 0.000 1.002 336 N HN 0.682 nan 8.380 nan 0.000 0.428 337 R N 0.210 120.732 120.500 0.037 0.000 2.092 337 R HA -0.018 4.323 4.340 0.001 0.000 0.231 337 R C 2.204 178.513 176.300 0.015 0.000 1.119 337 R CA 1.201 57.313 56.100 0.020 0.000 0.970 337 R CB -0.232 30.056 30.300 -0.018 0.000 0.864 337 R HN 0.519 nan 8.270 nan 0.000 0.440 338 E N 0.762 120.953 120.200 -0.014 0.000 2.106 338 E HA -0.144 4.206 4.350 0.001 0.000 0.192 338 E C 1.859 178.449 176.600 -0.018 0.000 0.984 338 E CA 1.049 57.440 56.400 -0.016 0.000 0.806 338 E CB 0.208 29.885 29.700 -0.038 0.000 0.750 338 E HN 0.071 nan 8.360 nan 0.000 0.458 339 V N 1.282 121.140 119.914 -0.092 0.000 2.343 339 V HA -0.267 3.853 4.120 0.001 0.000 0.247 339 V C 2.468 178.591 176.094 0.048 0.000 1.051 339 V CA 1.848 64.071 62.300 -0.128 0.000 1.036 339 V CB -0.755 30.815 31.823 -0.422 0.000 0.654 339 V HN 0.438 nan 8.190 nan 0.000 0.451 340 A N -0.495 122.406 122.820 0.135 0.000 1.930 340 A HA -0.197 4.123 4.320 0.001 0.000 0.217 340 A C 2.395 180.214 177.584 0.391 0.000 1.175 340 A CA 2.341 54.547 52.037 0.283 0.000 0.627 340 A CB -0.886 18.336 19.000 0.370 0.000 0.815 340 A HN 0.492 nan 8.150 nan 0.000 0.443 341 T N 0.142 114.881 114.554 0.309 0.000 2.708 341 T HA -0.107 4.243 4.350 0.001 0.000 0.266 341 T C 1.948 176.829 174.700 0.301 0.000 1.037 341 T CA 1.507 63.805 62.100 0.329 0.000 1.146 341 T CB -0.132 68.831 68.868 0.158 0.000 0.865 341 T HN 0.354 nan 8.240 nan 0.000 0.435 342 K N 0.808 121.313 120.400 0.176 0.000 2.097 342 K HA 0.030 4.350 4.320 0.001 0.000 0.205 342 K C 2.580 179.252 176.600 0.121 0.000 1.050 342 K CA 0.620 56.982 56.287 0.126 0.000 0.938 342 K CB -0.931 31.601 32.500 0.055 0.000 0.718 342 K HN 0.386 nan 8.250 nan 0.000 0.442 343 C N 0.724 120.102 119.300 0.129 0.000 2.413 343 C HA -0.147 4.314 4.460 0.001 0.000 0.276 343 C C 2.532 177.584 174.990 0.105 0.000 1.236 343 C CA 0.479 59.552 59.018 0.092 0.000 1.735 343 C CB -1.073 26.726 27.740 0.099 0.000 2.031 343 C HN 0.449 nan 8.230 nan 0.000 0.474 344 F N 1.994 121.974 119.950 0.050 0.000 2.126 344 F HA -0.185 4.342 4.527 0.001 0.000 0.299 344 F C 2.325 178.218 175.800 0.154 0.000 1.096 344 F CA 2.067 60.115 58.000 0.080 0.000 1.255 344 F CB -0.529 38.522 39.000 0.086 0.000 0.997 344 F HN 0.335 nan 8.300 nan 0.000 0.479 345 E N -0.334 119.976 120.200 0.183 0.000 2.204 345 E HA -0.198 4.153 4.350 0.001 0.000 0.195 345 E C 0.942 177.497 176.600 -0.076 0.000 0.990 345 E CA 1.027 57.460 56.400 0.055 0.000 0.821 345 E CB -0.265 29.517 29.700 0.138 0.000 0.750 345 E HN 0.509 nan 8.360 nan 0.000 0.477 346 N N 0.419 119.076 118.700 -0.072 0.000 2.279 346 N HA 0.019 4.759 4.740 0.001 0.000 0.226 346 N C -0.551 174.850 175.510 -0.181 0.000 1.126 346 N CA 0.111 53.097 53.050 -0.106 0.000 0.846 346 N CB 0.794 39.249 38.487 -0.053 0.000 1.050 346 N HN -0.051 nan 8.380 nan 0.000 0.502 347 K N -0.126 120.098 120.400 -0.293 0.000 3.291 347 K HA -0.183 4.137 4.320 0.001 0.000 0.290 347 K C -0.548 175.926 176.600 -0.211 0.000 1.235 347 K CA 0.373 56.392 56.287 -0.448 0.000 0.848 347 K CB -1.920 30.262 32.500 -0.529 0.000 1.295 347 K HN 0.254 nan 8.250 nan 0.000 0.497 348 L N 0.484 121.630 121.223 -0.128 0.000 2.356 348 L HA 0.521 4.861 4.340 0.001 0.000 0.277 348 L C -0.583 176.243 176.870 -0.072 0.000 0.996 348 L CA -0.635 54.110 54.840 -0.159 0.000 0.822 348 L CB 1.328 43.261 42.059 -0.210 0.000 1.256 348 L HN 0.154 nan 8.230 nan 0.000 0.413 349 L N 6.424 127.591 121.223 -0.094 0.000 2.282 349 L HA 0.767 5.107 4.340 0.001 0.000 0.288 349 L C -0.358 176.476 176.870 -0.060 0.000 1.033 349 L CA -0.873 53.910 54.840 -0.095 0.000 0.807 349 L CB 1.569 43.583 42.059 -0.076 0.000 1.209 349 L HN 0.579 nan 8.230 nan 0.000 0.423 350 V N 1.253 121.160 119.914 -0.011 0.000 3.102 350 V HA 0.678 4.798 4.120 0.001 0.000 0.312 350 V C -0.581 175.621 176.094 0.181 0.000 1.135 350 V CA -0.765 61.613 62.300 0.130 0.000 1.022 350 V CB 2.389 34.365 31.823 0.255 0.000 1.056 350 V HN 0.327 nan 8.190 nan 0.000 0.436 351 V N 2.131 122.168 119.914 0.205 0.000 2.350 351 V HA 0.471 4.591 4.120 0.001 0.000 0.285 351 V C -2.421 173.781 176.094 0.180 0.000 1.014 351 V CA -1.793 60.622 62.300 0.192 0.000 0.831 351 V CB 1.056 32.953 31.823 0.124 0.000 1.000 351 V HN 0.880 nan 8.190 nan 0.000 0.433 352 P HA 0.373 nan 4.420 nan 0.000 0.267 352 P C -0.253 177.095 177.300 0.079 0.000 1.200 352 P CA 0.421 63.602 63.100 0.135 0.000 0.772 352 P CB 0.815 32.580 31.700 0.107 0.000 0.855 353 A N 2.012 124.869 122.820 0.063 0.000 2.533 353 A HA 0.779 5.100 4.320 0.001 0.000 0.293 353 A C 0.163 177.756 177.584 0.015 0.000 1.228 353 A CA -0.249 51.802 52.037 0.023 0.000 0.689 353 A CB 0.545 19.551 19.000 0.011 0.000 1.303 353 A HN 0.552 nan 8.150 nan 0.000 0.444 354 G N -0.888 107.907 108.800 -0.009 0.000 2.683 354 G HA2 0.376 4.336 3.960 0.001 0.000 0.260 354 G HA3 0.376 4.336 3.960 0.001 0.000 0.260 354 G C 0.157 175.049 174.900 -0.013 0.000 1.238 354 G CA 0.467 45.557 45.100 -0.017 0.000 0.934 354 G HN 1.115 nan 8.290 nan 0.000 0.534 355 N N -0.442 118.247 118.700 -0.017 0.000 2.725 355 N HA -0.216 4.524 4.740 0.001 0.000 0.249 355 N C 0.669 176.180 175.510 0.003 0.000 1.103 355 N CA 1.302 54.343 53.050 -0.014 0.000 0.707 355 N CB -0.914 37.558 38.487 -0.025 0.000 1.043 355 N HN 0.805 nan 8.380 nan 0.000 0.553 356 N N -0.894 117.824 118.700 0.029 0.000 2.740 356 N HA -0.190 4.551 4.740 0.001 0.000 0.248 356 N C -0.582 174.995 175.510 0.111 0.000 1.062 356 N CA 1.615 54.715 53.050 0.084 0.000 0.704 356 N CB -0.886 37.659 38.487 0.096 0.000 0.968 356 N HN 0.659 nan 8.380 nan 0.000 0.547 357 T N -1.950 112.644 114.554 0.068 0.000 2.940 357 T HA 0.723 5.073 4.350 0.001 0.000 0.288 357 T C 0.718 175.495 174.700 0.130 0.000 1.033 357 T CA -0.890 61.225 62.100 0.026 0.000 1.033 357 T CB 1.871 70.718 68.868 -0.036 0.000 1.079 357 T HN 0.364 nan 8.240 nan 0.000 0.496 358 I N -1.122 119.531 120.570 0.139 0.000 2.648 358 I HA 0.732 4.902 4.170 0.001 0.000 0.304 358 I C -0.466 175.728 176.117 0.127 0.000 1.009 358 I CA -1.529 59.889 61.300 0.196 0.000 1.114 358 I CB 1.845 40.041 38.000 0.328 0.000 1.293 358 I HN 0.516 nan 8.210 nan 0.000 0.449 359 R N 3.644 124.256 120.500 0.186 0.000 2.393 359 R HA 0.511 4.851 4.340 0.001 0.000 0.310 359 R C -1.559 174.974 176.300 0.388 0.000 0.968 359 R CA -0.648 55.566 56.100 0.190 0.000 0.867 359 R CB 1.696 32.071 30.300 0.126 0.000 1.124 359 R HN 0.444 nan 8.270 nan 0.000 0.450 360 F N 3.998 124.000 119.950 0.085 0.000 2.371 360 F HA 0.294 4.821 4.527 0.001 0.000 0.363 360 F C 0.283 176.096 175.800 0.022 0.000 1.122 360 F CA -0.963 57.122 58.000 0.142 0.000 1.129 360 F CB 0.772 39.898 39.000 0.210 0.000 1.173 360 F HN 0.296 nan 8.300 nan 0.000 0.489 361 L N 6.762 128.020 121.223 0.058 0.000 2.732 361 L HA 0.282 4.623 4.340 0.001 0.000 0.246 361 L C -2.367 174.337 176.870 -0.278 0.000 1.407 361 L CA -1.625 53.170 54.840 -0.074 0.000 0.861 361 L CB 0.714 42.758 42.059 -0.026 0.000 1.161 361 L HN 0.279 nan 8.230 nan 0.000 0.510 362 P HA 0.227 nan 4.420 nan 0.000 0.272 362 P C -2.586 174.438 177.300 -0.459 0.000 1.240 362 P CA -1.408 61.186 63.100 -0.843 0.000 0.791 362 P CB -0.173 30.636 31.700 -1.486 0.000 0.978 363 P HA 0.091 nan 4.420 nan 0.000 0.268 363 P C 1.097 178.273 177.300 -0.206 0.000 1.208 363 P CA 0.215 63.166 63.100 -0.249 0.000 0.777 363 P CB 0.229 31.803 31.700 -0.210 0.000 0.875 364 L N 0.899 122.059 121.223 -0.105 0.000 2.465 364 L HA -0.067 4.273 4.340 0.001 0.000 0.224 364 L C 1.758 178.564 176.870 -0.106 0.000 1.145 364 L CA 1.467 56.266 54.840 -0.068 0.000 0.834 364 L CB -1.187 40.924 42.059 0.086 0.000 0.944 364 L HN 0.468 nan 8.230 nan 0.000 0.451 365 T N -3.434 111.088 114.554 -0.054 0.000 3.129 365 T HA 0.086 4.437 4.350 0.001 0.000 0.251 365 T C 0.752 175.382 174.700 -0.117 0.000 1.117 365 T CA -0.268 61.794 62.100 -0.063 0.000 1.034 365 T CB -0.316 68.597 68.868 0.075 0.000 0.968 365 T HN 0.024 nan 8.240 nan 0.000 0.526 366 V N 2.208 122.016 119.914 -0.176 0.000 2.720 366 V HA 0.079 4.199 4.120 0.001 0.000 0.307 366 V C 0.562 176.547 176.094 -0.182 0.000 1.071 366 V CA 0.125 62.319 62.300 -0.177 0.000 1.199 366 V CB 0.582 32.234 31.823 -0.285 0.000 0.900 366 V HN 0.434 nan 8.190 nan 0.000 0.494 367 E N 4.589 124.740 120.200 -0.081 0.000 2.319 367 E HA 0.153 4.504 4.350 0.001 0.000 0.268 367 E C 0.361 176.902 176.600 -0.100 0.000 1.050 367 E CA -0.179 56.169 56.400 -0.087 0.000 0.878 367 E CB 0.992 30.721 29.700 0.049 0.000 1.066 367 E HN 0.709 nan 8.360 nan 0.000 0.406 368 Y N 1.096 121.339 120.300 -0.095 0.000 2.151 368 Y HA -0.194 4.356 4.550 0.001 0.000 0.284 368 Y C 2.170 178.141 175.900 0.118 0.000 1.166 368 Y CA 1.900 59.897 58.100 -0.171 0.000 1.163 368 Y CB -0.519 37.676 38.460 -0.441 0.000 0.974 368 Y HN 0.701 nan 8.280 nan 0.000 0.511 369 G N -0.559 108.391 108.800 0.249 0.000 2.432 369 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 369 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 369 G C 1.444 176.469 174.900 0.208 0.000 1.135 369 G CA 0.953 46.188 45.100 0.224 0.000 0.767 369 G HN 0.431 nan 8.290 nan 0.000 0.550 370 E N 0.013 120.334 120.200 0.202 0.000 2.072 370 E HA -0.043 4.307 4.350 0.001 0.000 0.191 370 E C 2.451 179.163 176.600 0.186 0.000 0.985 370 E CA 0.444 56.957 56.400 0.187 0.000 0.801 370 E CB -0.126 29.690 29.700 0.194 0.000 0.750 370 E HN 0.469 nan 8.360 nan 0.000 0.452 371 I N 1.525 122.275 120.570 0.301 0.000 2.127 371 I HA -0.303 3.868 4.170 0.001 0.000 0.241 371 I C 1.852 178.101 176.117 0.219 0.000 1.075 371 I CA 1.374 62.897 61.300 0.371 0.000 1.334 371 I CB -0.225 38.062 38.000 0.479 0.000 1.040 371 I HN 0.029 nan 8.210 nan 0.000 0.405 372 D N 0.453 121.002 120.400 0.248 0.000 2.117 372 D HA -0.177 4.463 4.640 0.001 0.000 0.197 372 D C 1.925 178.258 176.300 0.054 0.000 0.987 372 D CA 0.955 55.039 54.000 0.139 0.000 0.829 372 D CB -0.215 40.684 40.800 0.165 0.000 0.961 372 D HN 0.109 nan 8.370 nan 0.000 0.460 373 L N 0.597 121.844 121.223 0.039 0.000 2.046 373 L HA -0.094 4.246 4.340 0.001 0.000 0.208 373 L C 2.044 178.828 176.870 -0.145 0.000 1.077 373 L CA 1.751 56.580 54.840 -0.019 0.000 0.747 373 L CB -0.880 41.195 42.059 0.028 0.000 0.896 373 L HN 0.015 nan 8.230 nan 0.000 0.432 374 A N -1.303 121.324 122.820 -0.322 0.000 1.877 374 A HA -0.159 4.162 4.320 0.001 0.000 0.216 374 A C 2.269 179.749 177.584 -0.173 0.000 1.186 374 A CA 2.072 53.770 52.037 -0.565 0.000 0.620 374 A CB -1.118 17.010 19.000 -1.453 0.000 0.822 374 A HN 0.288 nan 8.150 nan 0.000 0.443 375 V N 0.299 120.206 119.914 -0.012 0.000 2.295 375 V HA -0.219 3.901 4.120 0.001 0.000 0.246 375 V C 2.589 178.684 176.094 0.001 0.000 1.049 375 V CA 2.154 64.498 62.300 0.075 0.000 1.024 375 V CB -0.757 31.108 31.823 0.069 0.000 0.648 375 V HN 0.504 nan 8.190 nan 0.000 0.447 376 E N 0.174 120.367 120.200 -0.011 0.000 2.110 376 E HA -0.166 4.184 4.350 0.001 0.000 0.193 376 E C 2.341 178.929 176.600 -0.022 0.000 0.988 376 E CA 1.834 58.229 56.400 -0.009 0.000 0.804 376 E CB -0.657 29.046 29.700 0.004 0.000 0.745 376 E HN 0.616 nan 8.360 nan 0.000 0.458 377 T N 1.952 116.479 114.554 -0.045 0.000 2.746 377 T HA -0.141 4.209 4.350 0.001 0.000 0.267 377 T C 1.915 176.595 174.700 -0.032 0.000 1.039 377 T CA 0.995 63.065 62.100 -0.051 0.000 1.142 377 T CB -0.306 68.504 68.868 -0.098 0.000 0.866 377 T HN 0.044 nan 8.240 nan 0.000 0.444 378 L N 1.299 122.514 121.223 -0.012 0.000 2.046 378 L HA -0.028 4.313 4.340 0.001 0.000 0.208 378 L C 2.191 179.013 176.870 -0.080 0.000 1.077 378 L CA 1.810 56.655 54.840 0.008 0.000 0.747 378 L CB -0.536 41.582 42.059 0.099 0.000 0.896 378 L HN 0.090 nan 8.230 nan 0.000 0.432 379 K N -0.759 119.564 120.400 -0.129 0.000 2.063 379 K HA -0.222 4.098 4.320 0.001 0.000 0.208 379 K C 2.338 178.909 176.600 -0.049 0.000 1.048 379 K CA 1.700 57.849 56.287 -0.231 0.000 0.928 379 K CB -0.270 32.150 32.500 -0.133 0.000 0.713 379 K HN 0.217 nan 8.250 nan 0.000 0.442 380 K N 0.992 121.390 120.400 -0.002 0.000 2.057 380 K HA -0.103 4.218 4.320 0.001 0.000 0.207 380 K C 2.040 178.653 176.600 0.022 0.000 1.049 380 K CA 1.361 57.665 56.287 0.029 0.000 0.931 380 K CB -0.689 31.820 32.500 0.014 0.000 0.714 380 K HN 0.109 nan 8.250 nan 0.000 0.440 381 V N 1.391 121.303 119.914 -0.003 0.000 2.295 381 V HA -0.176 3.944 4.120 0.001 0.000 0.246 381 V C 2.468 178.557 176.094 -0.008 0.000 1.049 381 V CA 2.247 64.543 62.300 -0.006 0.000 1.024 381 V CB -0.470 31.346 31.823 -0.013 0.000 0.648 381 V HN 0.418 nan 8.190 nan 0.000 0.447 382 L N -0.758 120.452 121.223 -0.023 0.000 2.201 382 L HA -0.188 4.152 4.340 0.001 0.000 0.212 382 L C 2.562 179.515 176.870 0.138 0.000 1.105 382 L CA 1.212 56.061 54.840 0.014 0.000 0.775 382 L CB -0.554 41.473 42.059 -0.054 0.000 0.913 382 L HN 0.388 nan 8.230 nan 0.000 0.440 383 Q N -0.197 119.706 119.800 0.172 0.000 2.167 383 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 383 Q C 1.969 178.019 176.000 0.083 0.000 0.970 383 Q CA 1.330 57.234 55.803 0.169 0.000 0.855 383 Q CB -0.126 28.704 28.738 0.153 0.000 0.911 383 Q HN 0.553 nan 8.270 nan 0.000 0.438 384 G N -0.589 108.243 108.800 0.055 0.000 3.233 384 G HA2 0.166 4.127 3.960 0.001 0.000 0.234 384 G HA3 0.166 4.127 3.960 0.001 0.000 0.234 384 G C 0.241 175.152 174.900 0.018 0.000 1.137 384 G CA -0.311 44.808 45.100 0.032 0.000 0.763 384 G HN 0.078 nan 8.290 nan 0.000 0.549 385 I N 0.000 120.578 120.570 0.014 0.000 2.984 385 I HA 0.000 4.170 4.170 0.001 0.000 0.288 385 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 385 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 385 I HN 0.000 nan 8.210 nan 0.000 0.494