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 1s9f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 I N 4.973 125.572 120.570 0.047 0.000 2.410 2 I HA 0.540 4.710 4.170 -0.001 0.000 0.286 2 I C -0.887 175.319 176.117 0.148 0.000 1.009 2 I CA -0.974 60.385 61.300 0.098 0.000 1.111 2 I CB 1.926 39.936 38.000 0.017 0.000 1.262 2 I HN 0.366 nan 8.210 nan 0.000 0.443 3 V N 7.123 127.164 119.914 0.210 0.000 2.483 3 V HA 0.451 4.570 4.120 -0.001 0.000 0.295 3 V C -0.300 175.945 176.094 0.252 0.000 1.035 3 V CA -0.665 61.773 62.300 0.229 0.000 0.896 3 V CB 2.389 34.368 31.823 0.260 0.000 0.986 3 V HN 0.509 nan 8.190 nan 0.000 0.447 4 L N 5.041 126.402 121.223 0.231 0.000 2.319 4 L HA 0.618 4.958 4.340 -0.001 0.000 0.281 4 L C -1.260 175.737 176.870 0.212 0.000 1.005 4 L CA -0.459 54.497 54.840 0.193 0.000 0.828 4 L CB 1.241 43.368 42.059 0.113 0.000 1.227 4 L HN 0.645 nan 8.230 nan 0.000 0.415 5 F N 5.802 125.765 119.950 0.021 0.000 2.421 5 F HA 0.668 5.194 4.527 -0.001 0.000 0.337 5 F C -0.937 174.782 175.800 -0.135 0.000 1.105 5 F CA -0.523 57.400 58.000 -0.128 0.000 1.049 5 F CB 1.508 40.417 39.000 -0.151 0.000 1.139 5 F HN 0.099 nan 8.300 nan 0.000 0.479 6 V N 5.439 124.793 119.914 -0.932 0.000 2.495 6 V HA 0.377 4.497 4.120 -0.001 0.000 0.298 6 V C -1.108 174.317 176.094 -1.114 0.000 1.031 6 V CA -0.762 61.108 62.300 -0.716 0.000 0.871 6 V CB 1.691 33.330 31.823 -0.308 0.000 0.988 6 V HN 0.722 nan 8.190 nan 0.000 0.432 7 D N 3.808 123.805 120.400 -0.671 0.000 2.575 7 D HA 0.318 4.957 4.640 -0.001 0.000 0.250 7 D C -0.966 175.257 176.300 -0.128 0.000 1.279 7 D CA -0.401 53.269 54.000 -0.550 0.000 0.925 7 D CB 1.301 41.884 40.800 -0.361 0.000 1.261 7 D HN 0.155 nan 8.370 nan 0.000 0.567 8 F N 1.803 121.562 119.950 -0.319 0.000 2.538 8 F HA 0.170 4.697 4.527 -0.001 0.000 0.371 8 F C 1.270 176.999 175.800 -0.118 0.000 1.087 8 F CA -0.610 57.243 58.000 -0.245 0.000 1.250 8 F CB 0.101 38.841 39.000 -0.433 0.000 1.110 8 F HN 0.147 nan 8.300 nan 0.000 0.570 9 D N 3.176 123.633 120.400 0.096 0.000 2.390 9 D HA 0.021 4.660 4.640 -0.001 0.000 0.249 9 D C 0.389 176.626 176.300 -0.104 0.000 1.144 9 D CA -0.000 54.065 54.000 0.108 0.000 0.880 9 D CB 0.195 41.090 40.800 0.158 0.000 1.182 9 D HN 0.631 nan 8.370 nan 0.000 0.451 10 Y N 0.106 120.531 120.300 0.207 0.000 2.952 10 Y HA -0.352 4.197 4.550 -0.001 0.000 0.219 10 Y C 0.798 176.759 175.900 0.103 0.000 1.085 10 Y CA -0.442 57.717 58.100 0.097 0.000 0.872 10 Y CB -2.266 36.255 38.460 0.102 0.000 1.114 10 Y HN 0.278 nan 8.280 nan 0.000 0.482 11 F N 1.582 121.419 119.950 -0.188 0.000 2.032 11 F HA -0.358 4.169 4.527 -0.001 0.000 0.297 11 F C 2.199 177.920 175.800 -0.132 0.000 1.125 11 F CA 2.199 60.104 58.000 -0.159 0.000 1.202 11 F CB -0.854 38.117 39.000 -0.047 0.000 0.958 11 F HN 0.398 nan 8.300 nan 0.000 0.491 12 Y N 0.183 120.191 120.300 -0.486 0.000 2.114 12 Y HA -0.178 4.371 4.550 -0.001 0.000 0.282 12 Y C 2.680 178.213 175.900 -0.613 0.000 1.165 12 Y CA 0.843 58.335 58.100 -1.013 0.000 1.148 12 Y CB -1.922 36.057 38.460 -0.801 0.000 0.972 12 Y HN 0.176 nan 8.280 nan 0.000 0.504 13 A N -0.185 122.598 122.820 -0.061 0.000 1.930 13 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 13 A C 2.315 179.947 177.584 0.079 0.000 1.175 13 A CA 1.719 53.802 52.037 0.077 0.000 0.627 13 A CB -0.867 18.275 19.000 0.236 0.000 0.815 13 A HN 0.537 nan 8.150 nan 0.000 0.443 14 Q N -0.231 119.532 119.800 -0.062 0.000 2.119 14 Q HA -0.111 4.229 4.340 -0.001 0.000 0.201 14 Q C 1.802 177.717 176.000 -0.141 0.000 0.972 14 Q CA 1.825 57.518 55.803 -0.183 0.000 0.847 14 Q CB -0.219 28.119 28.738 -0.666 0.000 0.903 14 Q HN 0.369 nan 8.270 nan 0.000 0.433 15 V N 1.397 121.157 119.914 -0.257 0.000 2.343 15 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 15 V C 2.207 178.280 176.094 -0.035 0.000 1.051 15 V CA 1.933 64.119 62.300 -0.189 0.000 1.036 15 V CB -0.512 31.133 31.823 -0.298 0.000 0.654 15 V HN 0.399 nan 8.190 nan 0.000 0.451 16 E N 0.046 120.244 120.200 -0.003 0.000 2.153 16 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 16 E C 2.178 178.805 176.600 0.046 0.000 0.988 16 E CA 1.095 57.532 56.400 0.061 0.000 0.811 16 E CB -0.146 29.604 29.700 0.083 0.000 0.746 16 E HN 0.709 nan 8.360 nan 0.000 0.466 17 E N 0.373 120.600 120.200 0.045 0.000 2.107 17 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 17 E C 2.245 178.866 176.600 0.036 0.000 0.982 17 E CA 0.782 57.216 56.400 0.056 0.000 0.809 17 E CB 0.104 29.864 29.700 0.101 0.000 0.756 17 E HN 0.039 nan 8.360 nan 0.000 0.459 18 V N 1.792 121.716 119.914 0.016 0.000 2.427 18 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 18 V C 2.245 178.347 176.094 0.013 0.000 1.051 18 V CA 1.330 63.635 62.300 0.008 0.000 1.048 18 V CB -0.380 31.437 31.823 -0.009 0.000 0.666 18 V HN 0.281 nan 8.190 nan 0.000 0.456 19 L N -0.050 121.183 121.223 0.017 0.000 2.217 19 L HA 0.048 4.388 4.340 -0.001 0.000 0.211 19 L C 1.011 177.894 176.870 0.022 0.000 1.107 19 L CA 0.959 55.810 54.840 0.019 0.000 0.783 19 L CB -0.287 41.787 42.059 0.025 0.000 0.919 19 L HN 0.404 nan 8.230 nan 0.000 0.442 20 N N -0.436 118.281 118.700 0.027 0.000 2.727 20 N HA 0.200 4.940 4.740 -0.001 0.000 0.252 20 N C -2.134 173.393 175.510 0.029 0.000 1.283 20 N CA -1.835 51.232 53.050 0.027 0.000 0.782 20 N CB 1.274 39.780 38.487 0.031 0.000 1.199 20 N HN -0.247 nan 8.380 nan 0.000 0.520 21 P HA -0.162 nan 4.420 nan 0.000 0.218 21 P C 1.165 178.481 177.300 0.027 0.000 1.146 21 P CA 1.314 64.430 63.100 0.026 0.000 0.813 21 P CB 0.201 31.913 31.700 0.020 0.000 0.778 22 S N -1.362 114.353 115.700 0.024 0.000 2.500 22 S HA -0.102 4.368 4.470 -0.001 0.000 0.239 22 S C 1.680 176.295 174.600 0.026 0.000 0.989 22 S CA 0.899 59.113 58.200 0.023 0.000 0.951 22 S CB -1.433 61.779 63.200 0.021 0.000 0.759 22 S HN 0.151 nan 8.310 nan 0.000 0.523 23 L N 1.003 122.245 121.223 0.031 0.000 2.418 23 L HA 0.128 4.468 4.340 -0.001 0.000 0.218 23 L C 1.190 178.081 176.870 0.036 0.000 1.125 23 L CA 0.131 54.991 54.840 0.033 0.000 0.835 23 L CB -0.449 41.634 42.059 0.040 0.000 0.953 23 L HN 0.417 nan 8.230 nan 0.000 0.454 24 K N 0.828 121.252 120.400 0.040 0.000 2.489 24 K HA 0.164 4.484 4.320 -0.001 0.000 0.278 24 K C 0.984 177.603 176.600 0.031 0.000 1.000 24 K CA 0.636 56.949 56.287 0.044 0.000 1.012 24 K CB 0.313 32.839 32.500 0.042 0.000 0.903 24 K HN 0.147 nan 8.250 nan 0.000 0.485 25 G N 1.806 110.623 108.800 0.028 0.000 2.225 25 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.254 25 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.254 25 G C -0.221 174.691 174.900 0.020 0.000 0.988 25 G CA 0.281 45.393 45.100 0.021 0.000 0.625 25 G HN 0.621 nan 8.290 nan 0.000 0.527 26 K N 1.406 121.816 120.400 0.017 0.000 2.123 26 K HA 0.501 4.821 4.320 -0.001 0.000 0.248 26 K C -2.553 174.046 176.600 -0.002 0.000 0.969 26 K CA -1.906 54.388 56.287 0.012 0.000 0.882 26 K CB 2.183 34.689 32.500 0.009 0.000 1.080 26 K HN 0.025 nan 8.250 nan 0.000 0.441 27 P HA 0.095 nan 4.420 nan 0.000 0.282 27 P C -0.774 176.475 177.300 -0.084 0.000 1.262 27 P CA -0.254 62.829 63.100 -0.028 0.000 0.773 27 P CB 0.803 32.507 31.700 0.007 0.000 0.879 28 V N 5.069 124.934 119.914 -0.082 0.000 2.448 28 V HA 0.306 4.425 4.120 -0.001 0.000 0.295 28 V C 0.195 176.221 176.094 -0.113 0.000 1.025 28 V CA -0.674 61.572 62.300 -0.089 0.000 0.859 28 V CB 2.230 34.049 31.823 -0.006 0.000 0.988 28 V HN 0.266 nan 8.190 nan 0.000 0.431 29 V N 5.563 125.363 119.914 -0.189 0.000 2.407 29 V HA 0.402 4.522 4.120 -0.001 0.000 0.291 29 V C -0.191 175.897 176.094 -0.008 0.000 1.018 29 V CA -0.663 61.552 62.300 -0.142 0.000 0.842 29 V CB 1.862 33.495 31.823 -0.316 0.000 0.996 29 V HN 0.600 nan 8.190 nan 0.000 0.426 30 V N 4.355 124.300 119.914 0.053 0.000 2.432 30 V HA 0.424 4.544 4.120 -0.001 0.000 0.275 30 V C 0.173 176.321 176.094 0.090 0.000 1.043 30 V CA -0.130 62.241 62.300 0.118 0.000 0.925 30 V CB 0.938 32.857 31.823 0.160 0.000 0.985 30 V HN 1.035 nan 8.190 nan 0.000 0.466 31 C N 3.970 123.300 119.300 0.050 0.000 2.913 31 C HA 0.744 5.203 4.460 -0.001 0.000 0.322 31 C C -0.031 174.866 174.990 -0.155 0.000 1.292 31 C CA -0.906 58.024 59.018 -0.147 0.000 1.649 31 C CB 1.832 29.269 27.740 -0.505 0.000 2.139 31 C HN 0.539 nan 8.230 nan 0.000 0.475 32 V N 1.777 121.561 119.914 -0.216 0.000 2.293 32 V HA 0.312 4.432 4.120 -0.001 0.000 0.275 32 V C -0.829 175.151 176.094 -0.189 0.000 1.021 32 V CA -0.005 62.241 62.300 -0.089 0.000 0.815 32 V CB -0.084 31.727 31.823 -0.020 0.000 1.025 32 V HN 0.679 nan 8.190 nan 0.000 0.448 33 F N 3.209 123.159 119.950 0.002 0.000 2.444 33 F HA 0.193 4.720 4.527 -0.001 0.000 0.360 33 F C 1.775 177.542 175.800 -0.055 0.000 1.106 33 F CA 0.070 58.046 58.000 -0.039 0.000 1.170 33 F CB 1.460 40.444 39.000 -0.026 0.000 1.113 33 F HN 0.595 nan 8.300 nan 0.000 0.521 34 S N 1.606 117.318 115.700 0.019 0.000 2.470 34 S HA 0.155 4.624 4.470 -0.001 0.000 0.225 34 S C 1.730 176.321 174.600 -0.015 0.000 1.006 34 S CA 0.333 58.519 58.200 -0.022 0.000 0.934 34 S CB -0.265 62.877 63.200 -0.098 0.000 0.778 34 S HN 1.190 nan 8.310 nan 0.000 0.517 35 G N 1.617 110.401 108.800 -0.028 0.000 2.143 35 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.248 35 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.248 35 G C 0.786 175.667 174.900 -0.031 0.000 0.991 35 G CA 0.419 45.511 45.100 -0.013 0.000 0.689 35 G HN 0.549 nan 8.290 nan 0.000 0.522 36 R N -1.058 119.367 120.500 -0.124 0.000 2.210 36 R HA 0.430 4.770 4.340 -0.001 0.000 0.203 36 R C 0.887 177.255 176.300 0.113 0.000 1.010 36 R CA 1.459 57.541 56.100 -0.031 0.000 1.008 36 R CB 0.086 30.360 30.300 -0.044 0.000 0.923 36 R HN 0.898 nan 8.270 nan 0.000 0.469 37 F N -2.862 117.113 119.950 0.041 0.000 2.900 37 F HA 0.267 4.794 4.527 -0.001 0.000 0.321 37 F C -1.252 174.575 175.800 0.045 0.000 1.160 37 F CA -1.692 56.328 58.000 0.033 0.000 0.890 37 F CB 0.779 39.792 39.000 0.021 0.000 1.334 37 F HN -0.327 nan 8.300 nan 0.000 0.459 38 E N 1.435 121.858 120.200 0.372 0.000 2.493 38 E HA 0.040 4.389 4.350 -0.001 0.000 0.255 38 E C -0.504 176.244 176.600 0.246 0.000 0.999 38 E CA 1.241 57.776 56.400 0.226 0.000 0.934 38 E CB -0.047 29.757 29.700 0.173 0.000 0.940 38 E HN 0.668 nan 8.360 nan 0.000 0.473 39 D N 1.955 122.438 120.400 0.138 0.000 3.012 39 D HA -0.176 4.463 4.640 -0.001 0.000 0.222 39 D C -0.262 176.002 176.300 -0.060 0.000 1.167 39 D CA 1.303 55.397 54.000 0.156 0.000 0.854 39 D CB -1.566 39.312 40.800 0.129 0.000 1.107 39 D HN 0.479 nan 8.370 nan 0.000 0.421 40 S N -0.706 114.716 115.700 -0.462 0.000 2.585 40 S HA 0.620 5.089 4.470 -0.001 0.000 0.273 40 S C 0.882 175.254 174.600 -0.381 0.000 1.339 40 S CA 0.560 58.189 58.200 -0.952 0.000 1.028 40 S CB 2.445 64.633 63.200 -1.685 0.000 0.906 40 S HN 1.050 nan 8.310 nan 0.000 0.528 41 G N 0.242 108.868 108.800 -0.291 0.000 2.331 41 G HA2 0.525 4.485 3.960 -0.001 0.000 0.402 41 G HA3 0.525 4.485 3.960 -0.001 0.000 0.402 41 G C -0.777 174.024 174.900 -0.164 0.000 1.275 41 G CA -0.284 44.693 45.100 -0.204 0.000 1.003 41 G HN 1.780 nan 8.290 nan 0.000 0.500 42 A N -1.495 121.232 122.820 -0.154 0.000 2.527 42 A HA 0.906 5.226 4.320 -0.001 0.000 0.293 42 A C -0.321 177.200 177.584 -0.105 0.000 1.117 42 A CA -0.147 51.830 52.037 -0.100 0.000 0.723 42 A CB 1.731 20.702 19.000 -0.048 0.000 1.313 42 A HN 1.902 nan 8.150 nan 0.000 0.411 43 V N 1.227 121.112 119.914 -0.048 0.000 2.530 43 V HA 0.424 4.543 4.120 -0.001 0.000 0.282 43 V C 1.300 177.401 176.094 0.013 0.000 1.048 43 V CA 0.694 62.985 62.300 -0.015 0.000 0.997 43 V CB 0.920 32.753 31.823 0.016 0.000 0.987 43 V HN 1.193 nan 8.190 nan 0.000 0.477 44 A N 3.823 126.674 122.820 0.052 0.000 1.956 44 A HA 0.370 4.690 4.320 -0.001 0.000 0.212 44 A C 0.998 178.622 177.584 0.067 0.000 1.188 44 A CA 1.173 53.277 52.037 0.111 0.000 0.675 44 A CB 0.374 19.523 19.000 0.248 0.000 0.845 44 A HN 0.783 nan 8.150 nan 0.000 0.455 45 T N -3.135 111.453 114.554 0.057 0.000 2.722 45 T HA 0.545 4.894 4.350 -0.001 0.000 0.314 45 T C -1.853 172.847 174.700 0.001 0.000 1.675 45 T CA 0.200 62.294 62.100 -0.010 0.000 1.003 45 T CB 1.077 69.891 68.868 -0.090 0.000 1.602 45 T HN 1.321 nan 8.240 nan 0.000 0.496 46 A N 2.140 124.938 122.820 -0.037 0.000 2.587 46 A HA 0.802 5.121 4.320 -0.001 0.000 0.293 46 A C -0.620 176.911 177.584 -0.089 0.000 1.087 46 A CA -0.800 51.207 52.037 -0.049 0.000 0.692 46 A CB 1.326 20.282 19.000 -0.074 0.000 1.291 46 A HN 1.032 nan 8.150 nan 0.000 0.407 47 N N -0.471 118.167 118.700 -0.103 0.000 2.327 47 N HA 0.219 4.958 4.740 -0.001 0.000 0.257 47 N C 0.308 175.597 175.510 -0.369 0.000 1.281 47 N CA -0.032 52.837 53.050 -0.302 0.000 0.942 47 N CB -0.201 38.097 38.487 -0.314 0.000 1.199 47 N HN 0.552 nan 8.380 nan 0.000 0.532 48 Y N -0.842 119.164 120.300 -0.490 0.000 2.274 48 Y HA -0.097 4.453 4.550 -0.001 0.000 0.290 48 Y C 1.918 177.690 175.900 -0.213 0.000 1.145 48 Y CA 1.376 59.297 58.100 -0.298 0.000 1.203 48 Y CB -0.330 37.951 38.460 -0.299 0.000 0.984 48 Y HN 0.609 nan 8.280 nan 0.000 0.533 49 E N -0.241 119.922 120.200 -0.061 0.000 2.153 49 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 49 E C 2.281 178.897 176.600 0.026 0.000 0.988 49 E CA 1.328 57.717 56.400 -0.019 0.000 0.811 49 E CB -0.299 29.404 29.700 0.006 0.000 0.746 49 E HN 0.453 nan 8.360 nan 0.000 0.466 50 A N 0.508 123.319 122.820 -0.015 0.000 1.943 50 A HA 0.012 4.332 4.320 -0.001 0.000 0.213 50 A C 1.957 179.542 177.584 0.002 0.000 1.181 50 A CA 0.574 52.637 52.037 0.044 0.000 0.653 50 A CB -0.062 18.920 19.000 -0.030 0.000 0.833 50 A HN 0.011 nan 8.150 nan 0.000 0.451 51 R N 0.644 121.066 120.500 -0.130 0.000 2.120 51 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 51 R C 2.033 178.232 176.300 -0.168 0.000 1.123 51 R CA 1.571 57.568 56.100 -0.172 0.000 0.975 51 R CB -0.352 29.745 30.300 -0.337 0.000 0.866 51 R HN 0.738 nan 8.270 nan 0.000 0.446 52 K N -0.314 119.935 120.400 -0.252 0.000 2.360 52 K HA -0.108 4.211 4.320 -0.001 0.000 0.201 52 K C 0.613 176.920 176.600 -0.489 0.000 1.046 52 K CA 1.262 57.318 56.287 -0.386 0.000 0.945 52 K CB 0.001 32.188 32.500 -0.521 0.000 0.750 52 K HN 0.112 nan 8.250 nan 0.000 0.464 53 F N 0.347 120.283 119.950 -0.023 0.000 2.653 53 F HA 0.341 4.868 4.527 -0.001 0.000 0.304 53 F C 1.332 177.125 175.800 -0.011 0.000 1.092 53 F CA -0.090 57.903 58.000 -0.011 0.000 1.279 53 F CB 1.145 40.142 39.000 -0.004 0.000 1.044 53 F HN 0.300 nan 8.300 nan 0.000 0.564 54 G N 0.066 108.916 108.800 0.084 0.000 2.176 54 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.232 54 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.232 54 G C -0.061 174.866 174.900 0.046 0.000 0.986 54 G CA -0.030 45.102 45.100 0.053 0.000 0.643 54 G HN 0.087 nan 8.290 nan 0.000 0.522 55 V N 2.613 122.562 119.914 0.059 0.000 2.372 55 V HA 0.552 4.672 4.120 -0.001 0.000 0.261 55 V C 0.603 176.694 176.094 -0.006 0.000 1.055 55 V CA 0.872 63.201 62.300 0.047 0.000 0.930 55 V CB 0.580 32.446 31.823 0.071 0.000 1.031 55 V HN 0.697 nan 8.190 nan 0.000 0.479 56 K N 3.674 124.068 120.400 -0.009 0.000 2.499 56 K HA 0.878 5.197 4.320 -0.001 0.000 0.277 56 K C -0.471 176.117 176.600 -0.019 0.000 1.025 56 K CA -0.995 55.270 56.287 -0.037 0.000 0.900 56 K CB 1.797 34.265 32.500 -0.054 0.000 1.494 56 K HN 0.451 nan 8.250 nan 0.000 0.442 57 A N 0.191 122.993 122.820 -0.029 0.000 2.584 57 A HA 0.374 4.693 4.320 -0.001 0.000 0.239 57 A C 1.255 178.834 177.584 -0.008 0.000 1.043 57 A CA 1.386 53.414 52.037 -0.015 0.000 0.756 57 A CB -1.385 17.601 19.000 -0.025 0.000 0.963 57 A HN 1.389 nan 8.150 nan 0.000 0.511 58 G N 1.513 110.313 108.800 -0.001 0.000 2.308 58 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.221 58 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.221 58 G C 0.503 175.402 174.900 -0.001 0.000 1.032 58 G CA 0.132 45.231 45.100 -0.001 0.000 0.623 58 G HN 1.981 nan 8.290 nan 0.000 0.506 59 I N 0.647 121.219 120.570 0.003 0.000 2.696 59 I HA 0.596 4.766 4.170 -0.001 0.000 0.284 59 I C -2.183 173.937 176.117 0.005 0.000 1.129 59 I CA -1.958 59.348 61.300 0.009 0.000 1.410 59 I CB 0.677 38.688 38.000 0.019 0.000 1.399 59 I HN -0.048 nan 8.210 nan 0.000 0.579 60 P HA 0.172 nan 4.420 nan 0.000 0.268 60 P C 0.631 177.928 177.300 -0.005 0.000 1.205 60 P CA 0.041 63.144 63.100 0.005 0.000 0.771 60 P CB 0.718 32.440 31.700 0.037 0.000 0.858 61 I N 2.386 122.926 120.570 -0.050 0.000 2.264 61 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 61 I C 2.118 178.194 176.117 -0.068 0.000 1.111 61 I CA 1.509 62.757 61.300 -0.085 0.000 1.382 61 I CB -0.504 37.377 38.000 -0.200 0.000 1.060 61 I HN 0.242 nan 8.210 nan 0.000 0.418 62 V N -1.437 118.477 119.914 0.000 0.000 2.490 62 V HA -0.255 3.865 4.120 -0.001 0.000 0.250 62 V C 2.210 178.308 176.094 0.007 0.000 1.061 62 V CA 2.011 64.325 62.300 0.023 0.000 1.064 62 V CB -0.874 31.018 31.823 0.116 0.000 0.670 62 V HN 0.524 nan 8.190 nan 0.000 0.461 63 E N 0.980 121.193 120.200 0.022 0.000 2.107 63 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 63 E C 2.232 178.856 176.600 0.039 0.000 0.982 63 E CA 1.140 57.556 56.400 0.027 0.000 0.809 63 E CB -0.243 29.476 29.700 0.031 0.000 0.756 63 E HN 0.676 nan 8.360 nan 0.000 0.459 64 A N 1.568 124.421 122.820 0.056 0.000 1.877 64 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 64 A C 2.045 179.719 177.584 0.151 0.000 1.186 64 A CA 1.643 53.762 52.037 0.136 0.000 0.620 64 A CB -0.374 18.773 19.000 0.245 0.000 0.822 64 A HN 0.136 nan 8.150 nan 0.000 0.443 65 K N -0.256 120.144 120.400 -0.000 0.000 2.209 65 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 65 K C 1.961 178.570 176.600 0.015 0.000 1.048 65 K CA 1.532 57.784 56.287 -0.058 0.000 0.940 65 K CB -0.120 32.234 32.500 -0.244 0.000 0.729 65 K HN 0.454 nan 8.250 nan 0.000 0.451 66 K N 0.421 120.829 120.400 0.013 0.000 2.155 66 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 66 K C 1.990 178.599 176.600 0.015 0.000 1.052 66 K CA 0.930 57.223 56.287 0.010 0.000 0.948 66 K CB 0.041 32.545 32.500 0.008 0.000 0.728 66 K HN 0.101 nan 8.250 nan 0.000 0.448 67 I N 0.563 121.154 120.570 0.035 0.000 2.233 67 I HA -0.154 4.016 4.170 -0.001 0.000 0.243 67 I C 0.821 176.933 176.117 -0.010 0.000 1.093 67 I CA 0.998 62.312 61.300 0.023 0.000 1.380 67 I CB 0.212 38.249 38.000 0.062 0.000 1.067 67 I HN 0.007 nan 8.210 nan 0.000 0.413 68 L N 2.125 123.382 121.223 0.057 0.000 2.488 68 L HA 0.260 4.599 4.340 -0.001 0.000 0.250 68 L C -1.665 175.294 176.870 0.148 0.000 1.280 68 L CA -1.143 53.725 54.840 0.048 0.000 0.929 68 L CB 1.086 43.182 42.059 0.062 0.000 1.200 68 L HN -0.084 nan 8.230 nan 0.000 0.495 69 P HA -0.155 nan 4.420 nan 0.000 0.219 69 P C 0.489 177.877 177.300 0.147 0.000 1.146 69 P CA 1.349 64.511 63.100 0.104 0.000 0.808 69 P CB 0.257 31.979 31.700 0.038 0.000 0.779 70 N N -0.617 118.143 118.700 0.102 0.000 2.270 70 N HA 0.217 4.957 4.740 -0.001 0.000 0.198 70 N C 0.684 176.245 175.510 0.085 0.000 1.117 70 N CA -0.509 52.593 53.050 0.087 0.000 0.845 70 N CB 0.174 38.682 38.487 0.035 0.000 0.980 70 N HN 0.134 nan 8.380 nan 0.000 0.486 71 A N 0.677 123.557 122.820 0.100 0.000 2.327 71 A HA 0.341 4.661 4.320 -0.001 0.000 0.255 71 A C 0.267 177.768 177.584 -0.138 0.000 1.099 71 A CA -0.168 51.817 52.037 -0.086 0.000 0.801 71 A CB 0.512 19.343 19.000 -0.280 0.000 1.062 71 A HN -0.004 nan 8.150 nan 0.000 0.496 72 V N 0.949 120.725 119.914 -0.230 0.000 2.383 72 V HA 0.252 4.371 4.120 -0.001 0.000 0.275 72 V C -1.165 174.759 176.094 -0.283 0.000 1.036 72 V CA 0.034 62.263 62.300 -0.118 0.000 0.889 72 V CB 0.072 31.872 31.823 -0.039 0.000 0.985 72 V HN 0.636 nan 8.190 nan 0.000 0.459 73 Y N 5.719 126.090 120.300 0.118 0.000 2.369 73 Y HA 0.623 5.173 4.550 -0.001 0.000 0.337 73 Y C 0.088 176.128 175.900 0.233 0.000 0.961 73 Y CA -0.447 57.759 58.100 0.177 0.000 1.186 73 Y CB 1.144 39.741 38.460 0.228 0.000 1.139 73 Y HN 0.439 nan 8.280 nan 0.000 0.494 74 L N 6.380 127.782 121.223 0.298 0.000 2.342 74 L HA 0.601 4.941 4.340 -0.001 0.000 0.271 74 L C -2.394 174.711 176.870 0.392 0.000 1.008 74 L CA -2.379 52.630 54.840 0.281 0.000 0.818 74 L CB 2.246 44.409 42.059 0.172 0.000 1.296 74 L HN 0.360 nan 8.230 nan 0.000 0.427 75 P HA 0.105 nan 4.420 nan 0.000 0.279 75 P C -0.614 176.830 177.300 0.241 0.000 1.239 75 P CA -0.653 62.694 63.100 0.412 0.000 0.789 75 P CB 1.204 33.051 31.700 0.245 0.000 0.933 76 M N 4.031 123.757 119.600 0.210 0.000 2.260 76 M HA 0.000 4.480 4.480 -0.001 0.000 0.348 76 M C 0.372 176.674 176.300 0.002 0.000 1.342 76 M CA 1.244 56.636 55.300 0.155 0.000 1.040 76 M CB -0.145 32.523 32.600 0.115 0.000 1.810 76 M HN 0.219 nan 8.290 nan 0.000 0.453 77 R N 3.662 124.026 120.500 -0.227 0.000 2.681 77 R HA 0.105 4.444 4.340 -0.001 0.000 0.277 77 R C 0.596 176.238 176.300 -1.097 0.000 1.563 77 R CA -0.490 55.285 56.100 -0.542 0.000 1.673 77 R CB 0.319 30.345 30.300 -0.456 0.000 1.258 77 R HN 0.675 nan 8.270 nan 0.000 0.650 78 K N 1.664 121.700 120.400 -0.607 0.000 2.089 78 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 78 K C 1.021 177.425 176.600 -0.326 0.000 1.048 78 K CA 2.041 58.075 56.287 -0.421 0.000 0.926 78 K CB 0.326 32.748 32.500 -0.131 0.000 0.714 78 K HN 0.255 nan 8.250 nan 0.000 0.448 79 E N -0.269 119.779 120.200 -0.252 0.000 2.085 79 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 79 E C 2.040 178.546 176.600 -0.156 0.000 0.994 79 E CA 1.471 57.793 56.400 -0.131 0.000 0.801 79 E CB -0.538 29.113 29.700 -0.083 0.000 0.743 79 E HN 0.118 nan 8.360 nan 0.000 0.453 80 V N 0.611 120.337 119.914 -0.313 0.000 2.295 80 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 80 V C 1.948 177.983 176.094 -0.097 0.000 1.049 80 V CA 1.852 64.011 62.300 -0.234 0.000 1.024 80 V CB -0.747 30.889 31.823 -0.312 0.000 0.648 80 V HN 0.234 nan 8.190 nan 0.000 0.447 81 Y N 0.362 120.613 120.300 -0.083 0.000 2.274 81 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 81 Y C 2.578 178.609 175.900 0.218 0.000 1.145 81 Y CA 1.236 59.306 58.100 -0.051 0.000 1.203 81 Y CB -1.158 37.198 38.460 -0.174 0.000 0.984 81 Y HN 0.285 nan 8.280 nan 0.000 0.533 82 Q N 0.691 120.641 119.800 0.251 0.000 2.079 82 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 82 Q C 1.960 178.079 176.000 0.199 0.000 0.974 82 Q CA 1.762 57.708 55.803 0.238 0.000 0.840 82 Q CB -0.271 28.548 28.738 0.135 0.000 0.898 82 Q HN 0.580 nan 8.270 nan 0.000 0.430 83 Q N -0.934 118.947 119.800 0.134 0.000 2.079 83 Q HA -0.083 4.257 4.340 -0.001 0.000 0.200 83 Q C 2.111 178.196 176.000 0.142 0.000 0.974 83 Q CA 1.563 57.430 55.803 0.106 0.000 0.840 83 Q CB 0.053 28.826 28.738 0.058 0.000 0.898 83 Q HN 0.260 nan 8.270 nan 0.000 0.430 84 V N 0.537 120.565 119.914 0.190 0.000 2.295 84 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 84 V C 2.394 178.668 176.094 0.299 0.000 1.049 84 V CA 1.922 64.353 62.300 0.218 0.000 1.024 84 V CB -0.671 31.294 31.823 0.236 0.000 0.648 84 V HN 0.365 nan 8.190 nan 0.000 0.447 85 S N 0.832 116.816 115.700 0.474 0.000 2.359 85 S HA -0.238 4.232 4.470 -0.001 0.000 0.224 85 S C 2.317 177.060 174.600 0.238 0.000 1.035 85 S CA 2.350 60.796 58.200 0.411 0.000 1.018 85 S CB -0.471 62.979 63.200 0.416 0.000 0.876 85 S HN 0.826 nan 8.310 nan 0.000 0.448 86 S N 1.443 117.253 115.700 0.183 0.000 2.399 86 S HA -0.051 4.419 4.470 -0.001 0.000 0.231 86 S C 1.966 176.622 174.600 0.093 0.000 1.022 86 S CA 0.733 59.004 58.200 0.119 0.000 0.983 86 S CB -0.588 62.668 63.200 0.092 0.000 0.803 86 S HN 0.589 nan 8.310 nan 0.000 0.480 87 R N 0.746 121.299 120.500 0.089 0.000 2.075 87 R HA 0.161 4.501 4.340 -0.001 0.000 0.232 87 R C 2.335 178.658 176.300 0.038 0.000 1.126 87 R CA 1.548 57.681 56.100 0.054 0.000 0.963 87 R CB -0.571 29.756 30.300 0.046 0.000 0.858 87 R HN 0.474 nan 8.270 nan 0.000 0.435 88 I N 0.556 121.141 120.570 0.025 0.000 2.315 88 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 88 I C 2.308 178.461 176.117 0.060 0.000 1.117 88 I CA 0.923 62.198 61.300 -0.041 0.000 1.404 88 I CB -0.174 37.644 38.000 -0.304 0.000 1.071 88 I HN 0.117 nan 8.210 nan 0.000 0.419 89 M N 0.285 119.960 119.600 0.126 0.000 2.159 89 M HA -0.173 4.307 4.480 -0.001 0.000 0.263 89 M C 1.943 178.294 176.300 0.086 0.000 1.063 89 M CA 1.591 56.965 55.300 0.124 0.000 1.110 89 M CB -1.533 31.132 32.600 0.109 0.000 1.374 89 M HN 0.254 nan 8.290 nan 0.000 0.411 90 N N 0.690 119.430 118.700 0.067 0.000 2.166 90 N HA -0.053 4.687 4.740 -0.001 0.000 0.186 90 N C 1.896 177.433 175.510 0.046 0.000 1.019 90 N CA 1.033 54.111 53.050 0.047 0.000 0.856 90 N CB -0.392 38.115 38.487 0.034 0.000 0.993 90 N HN 0.372 nan 8.380 nan 0.000 0.426 91 L N 0.444 121.700 121.223 0.056 0.000 2.046 91 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 91 L C 2.170 179.139 176.870 0.165 0.000 1.077 91 L CA 0.797 55.684 54.840 0.079 0.000 0.747 91 L CB -0.436 41.669 42.059 0.077 0.000 0.896 91 L HN 0.131 nan 8.230 nan 0.000 0.432 92 L N -0.614 120.714 121.223 0.175 0.000 2.083 92 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 92 L C 2.707 179.703 176.870 0.210 0.000 1.083 92 L CA 0.890 55.877 54.840 0.245 0.000 0.752 92 L CB -0.427 41.716 42.059 0.139 0.000 0.899 92 L HN 0.196 nan 8.230 nan 0.000 0.433 93 R N 0.591 121.157 120.500 0.110 0.000 2.211 93 R HA -0.191 4.149 4.340 -0.001 0.000 0.240 93 R C 1.902 178.212 176.300 0.017 0.000 1.144 93 R CA 1.231 57.370 56.100 0.064 0.000 0.992 93 R CB -0.098 30.226 30.300 0.040 0.000 0.869 93 R HN 0.419 nan 8.270 nan 0.000 0.462 94 E N -1.699 118.472 120.200 -0.048 0.000 2.427 94 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 94 E C 0.620 177.007 176.600 -0.354 0.000 1.028 94 E CA 0.632 56.897 56.400 -0.225 0.000 0.864 94 E CB 0.195 29.684 29.700 -0.351 0.000 0.813 94 E HN 0.491 nan 8.360 nan 0.000 0.514 95 Y N -0.471 119.837 120.300 0.012 0.000 2.458 95 Y HA 0.241 4.790 4.550 -0.001 0.000 0.254 95 Y C 0.565 176.479 175.900 0.022 0.000 1.120 95 Y CA -0.084 58.025 58.100 0.014 0.000 1.282 95 Y CB 1.256 39.722 38.460 0.011 0.000 1.109 95 Y HN -0.203 nan 8.280 nan 0.000 0.526 96 S N -0.207 115.571 115.700 0.129 0.000 2.604 96 S HA 0.109 4.579 4.470 -0.001 0.000 0.296 96 S C 0.218 174.860 174.600 0.070 0.000 1.097 96 S CA -0.627 57.631 58.200 0.096 0.000 0.883 96 S CB 0.671 63.941 63.200 0.116 0.000 1.081 96 S HN 0.307 nan 8.310 nan 0.000 0.448 97 E N 3.339 123.570 120.200 0.051 0.000 2.230 97 E HA 0.030 4.380 4.350 -0.001 0.000 0.192 97 E C -0.184 176.447 176.600 0.052 0.000 0.987 97 E CA 0.508 56.933 56.400 0.042 0.000 0.841 97 E CB -0.195 29.522 29.700 0.028 0.000 0.783 97 E HN 0.594 nan 8.360 nan 0.000 0.481 98 K N 1.486 121.922 120.400 0.059 0.000 2.111 98 K HA 0.337 4.657 4.320 -0.001 0.000 0.249 98 K C -0.344 176.309 176.600 0.088 0.000 1.157 98 K CA -0.078 56.249 56.287 0.065 0.000 1.048 98 K CB 0.201 32.738 32.500 0.061 0.000 1.498 98 K HN 0.181 nan 8.250 nan 0.000 0.344 99 I N 0.818 121.442 120.570 0.089 0.000 2.545 99 I HA 0.202 4.372 4.170 -0.001 0.000 0.292 99 I C -1.193 174.994 176.117 0.117 0.000 1.040 99 I CA -0.667 60.699 61.300 0.111 0.000 1.068 99 I CB 1.782 39.840 38.000 0.096 0.000 1.251 99 I HN 0.442 nan 8.210 nan 0.000 0.424 100 E N 8.120 128.421 120.200 0.169 0.000 2.141 100 E HA 0.384 4.734 4.350 -0.001 0.000 0.259 100 E C -1.214 175.508 176.600 0.204 0.000 0.883 100 E CA -0.672 55.836 56.400 0.180 0.000 0.744 100 E CB 1.192 31.012 29.700 0.201 0.000 1.150 100 E HN 0.593 nan 8.360 nan 0.000 0.420 101 I N 4.913 125.558 120.570 0.124 0.000 2.329 101 I HA 0.105 4.274 4.170 -0.001 0.000 0.295 101 I C 1.179 177.356 176.117 0.099 0.000 1.109 101 I CA -0.099 61.248 61.300 0.079 0.000 1.297 101 I CB 1.063 39.091 38.000 0.047 0.000 1.433 101 I HN 0.668 nan 8.210 nan 0.000 0.509 102 A N 4.952 127.853 122.820 0.135 0.000 1.897 102 A HA -0.009 4.310 4.320 -0.001 0.000 0.215 102 A C 1.224 178.849 177.584 0.068 0.000 1.181 102 A CA 1.551 53.686 52.037 0.164 0.000 0.620 102 A CB -0.065 19.123 19.000 0.313 0.000 0.821 102 A HN 0.704 nan 8.150 nan 0.000 0.443 103 S N -2.926 112.769 115.700 -0.008 0.000 2.843 103 S HA 0.454 4.924 4.470 -0.001 0.000 0.301 103 S C 0.651 175.202 174.600 -0.082 0.000 1.206 103 S CA 0.105 58.291 58.200 -0.024 0.000 0.875 103 S CB 0.166 63.350 63.200 -0.027 0.000 1.248 103 S HN 0.377 nan 8.310 nan 0.000 0.555 104 I N 1.140 121.687 120.570 -0.037 0.000 2.756 104 I HA -0.067 4.102 4.170 -0.001 0.000 0.262 104 I C 0.407 176.343 176.117 -0.303 0.000 1.225 104 I CA 1.916 63.208 61.300 -0.013 0.000 1.472 104 I CB -0.185 37.943 38.000 0.213 0.000 1.094 104 I HN 0.791 nan 8.210 nan 0.000 0.454 105 D N -0.878 119.200 120.400 -0.536 0.000 2.636 105 D HA 0.187 4.826 4.640 -0.001 0.000 0.270 105 D C -0.320 175.214 176.300 -1.276 0.000 1.430 105 D CA -0.270 52.982 54.000 -1.246 0.000 0.796 105 D CB -0.117 40.146 40.800 -0.896 0.000 1.117 105 D HN 0.283 nan 8.370 nan 0.000 0.480 106 E N -0.033 119.683 120.200 -0.807 0.000 2.308 106 E HA 0.725 5.075 4.350 -0.001 0.000 0.275 106 E C -1.459 174.867 176.600 -0.455 0.000 0.890 106 E CA -1.153 54.856 56.400 -0.652 0.000 0.754 106 E CB 2.454 32.022 29.700 -0.221 0.000 1.207 106 E HN 0.204 nan 8.360 nan 0.000 0.426 107 A N 2.548 125.036 122.820 -0.553 0.000 2.520 107 A HA 0.651 4.971 4.320 -0.001 0.000 0.298 107 A C -1.940 175.503 177.584 -0.235 0.000 1.051 107 A CA -0.591 51.297 52.037 -0.249 0.000 0.690 107 A CB 0.849 19.761 19.000 -0.147 0.000 1.281 107 A HN 0.539 nan 8.150 nan 0.000 0.402 108 Y N 0.958 121.345 120.300 0.145 0.000 2.341 108 Y HA 0.625 5.174 4.550 -0.001 0.000 0.337 108 Y C -0.468 175.506 175.900 0.123 0.000 1.014 108 Y CA -0.600 57.622 58.100 0.204 0.000 1.111 108 Y CB 1.835 40.417 38.460 0.202 0.000 1.194 108 Y HN 0.470 nan 8.280 nan 0.000 0.462 109 L N 3.674 125.048 121.223 0.252 0.000 2.349 109 L HA 0.303 4.643 4.340 -0.001 0.000 0.278 109 L C -0.586 176.387 176.870 0.171 0.000 0.996 109 L CA -0.721 54.224 54.840 0.175 0.000 0.825 109 L CB 1.461 43.596 42.059 0.126 0.000 1.243 109 L HN 0.531 nan 8.230 nan 0.000 0.412 110 D N 4.046 124.530 120.400 0.140 0.000 2.393 110 D HA 0.178 4.817 4.640 -0.001 0.000 0.232 110 D C 0.668 177.026 176.300 0.097 0.000 1.192 110 D CA -0.144 53.925 54.000 0.115 0.000 0.882 110 D CB 0.706 41.558 40.800 0.086 0.000 1.038 110 D HN 0.548 nan 8.370 nan 0.000 0.499 111 I N 1.051 121.681 120.570 0.099 0.000 3.889 111 I HA 0.122 4.291 4.170 -0.001 0.000 0.332 111 I C 1.353 177.505 176.117 0.058 0.000 1.493 111 I CA -0.434 60.916 61.300 0.084 0.000 1.158 111 I CB 0.025 38.081 38.000 0.092 0.000 1.117 111 I HN 0.130 nan 8.210 nan 0.000 0.411 112 S N 0.150 115.878 115.700 0.048 0.000 2.419 112 S HA -0.180 4.290 4.470 -0.001 0.000 0.235 112 S C 1.228 175.836 174.600 0.013 0.000 1.019 112 S CA 1.465 59.677 58.200 0.020 0.000 0.982 112 S CB -0.399 62.811 63.200 0.017 0.000 0.789 112 S HN 0.532 nan 8.310 nan 0.000 0.490 113 D N 0.863 121.278 120.400 0.025 0.000 2.346 113 D HA 0.148 4.788 4.640 -0.001 0.000 0.206 113 D C 1.667 177.983 176.300 0.026 0.000 1.001 113 D CA 0.527 54.540 54.000 0.021 0.000 0.871 113 D CB 0.011 40.824 40.800 0.023 0.000 0.943 113 D HN 0.302 nan 8.370 nan 0.000 0.518 114 K N 0.419 120.842 120.400 0.039 0.000 2.379 114 K HA 0.117 4.437 4.320 -0.001 0.000 0.194 114 K C 0.719 177.344 176.600 0.042 0.000 1.031 114 K CA 0.191 56.507 56.287 0.048 0.000 1.037 114 K CB 1.022 33.566 32.500 0.074 0.000 0.824 114 K HN 0.145 nan 8.250 nan 0.000 0.516 115 V N -2.637 117.295 119.914 0.030 0.000 3.007 115 V HA 0.447 4.566 4.120 -0.001 0.000 0.311 115 V C 0.635 176.725 176.094 -0.008 0.000 1.120 115 V CA -1.093 61.219 62.300 0.020 0.000 0.980 115 V CB 2.343 34.185 31.823 0.033 0.000 1.033 115 V HN -0.129 nan 8.190 nan 0.000 0.429 116 R N 0.891 121.384 120.500 -0.012 0.000 2.105 116 R HA 0.265 4.605 4.340 -0.001 0.000 0.214 116 R C 0.042 176.300 176.300 -0.071 0.000 1.091 116 R CA 1.237 57.318 56.100 -0.032 0.000 1.007 116 R CB 0.075 30.367 30.300 -0.014 0.000 0.912 116 R HN 0.993 nan 8.270 nan 0.000 0.450 117 D N -2.641 117.722 120.400 -0.061 0.000 2.732 117 D HA 0.021 4.661 4.640 -0.001 0.000 0.292 117 D C 0.139 176.399 176.300 -0.066 0.000 1.135 117 D CA -0.767 53.167 54.000 -0.110 0.000 1.071 117 D CB -0.079 40.701 40.800 -0.034 0.000 1.457 117 D HN -0.207 nan 8.370 nan 0.000 0.547 118 Y N -0.375 119.950 120.300 0.042 0.000 2.439 118 Y HA 0.092 4.642 4.550 -0.001 0.000 0.292 118 Y C 2.551 178.501 175.900 0.083 0.000 1.130 118 Y CA 0.835 58.971 58.100 0.059 0.000 1.254 118 Y CB -0.248 38.235 38.460 0.038 0.000 1.000 118 Y HN 0.385 nan 8.280 nan 0.000 0.554 119 R N 0.590 121.208 120.500 0.196 0.000 2.066 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 119 R C 1.884 178.300 176.300 0.194 0.000 1.131 119 R CA 1.750 57.946 56.100 0.159 0.000 0.955 119 R CB -0.078 30.277 30.300 0.091 0.000 0.851 119 R HN 0.354 nan 8.270 nan 0.000 0.432 120 E N -0.053 120.228 120.200 0.135 0.000 2.072 120 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 120 E C 1.982 178.656 176.600 0.123 0.000 0.985 120 E CA 1.066 57.531 56.400 0.109 0.000 0.801 120 E CB -0.115 29.625 29.700 0.066 0.000 0.750 120 E HN 0.458 nan 8.360 nan 0.000 0.452 121 A N 0.973 123.883 122.820 0.150 0.000 1.908 121 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 121 A C 2.052 179.735 177.584 0.164 0.000 1.181 121 A CA 1.621 53.754 52.037 0.160 0.000 0.627 121 A CB -0.859 18.285 19.000 0.241 0.000 0.818 121 A HN 0.420 nan 8.150 nan 0.000 0.445 122 Y N 1.563 121.920 120.300 0.094 0.000 2.097 122 Y HA -0.248 4.301 4.550 -0.001 0.000 0.282 122 Y C 2.209 178.124 175.900 0.026 0.000 1.152 122 Y CA 2.253 60.387 58.100 0.056 0.000 1.136 122 Y CB -0.338 38.154 38.460 0.053 0.000 0.975 122 Y HN 0.346 nan 8.280 nan 0.000 0.498 123 N N 0.409 119.154 118.700 0.076 0.000 2.205 123 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 123 N C 1.804 177.257 175.510 -0.095 0.000 1.015 123 N CA 1.402 54.432 53.050 -0.035 0.000 0.862 123 N CB -0.599 37.931 38.487 0.072 0.000 0.986 123 N HN 0.416 nan 8.380 nan 0.000 0.429 124 L N 0.958 122.149 121.223 -0.052 0.000 2.156 124 L HA 0.096 4.435 4.340 -0.001 0.000 0.208 124 L C 2.033 178.791 176.870 -0.185 0.000 1.095 124 L CA 1.338 56.130 54.840 -0.080 0.000 0.770 124 L CB -0.967 41.083 42.059 -0.015 0.000 0.914 124 L HN 0.093 nan 8.230 nan 0.000 0.439 125 G N -0.530 108.155 108.800 -0.191 0.000 2.402 125 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 125 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 125 G C 1.414 176.145 174.900 -0.282 0.000 1.162 125 G CA 0.939 45.901 45.100 -0.230 0.000 0.777 125 G HN 0.364 nan 8.290 nan 0.000 0.539 126 L N 0.765 121.781 121.223 -0.344 0.000 2.093 126 L HA 0.044 4.384 4.340 -0.001 0.000 0.208 126 L C 2.545 179.298 176.870 -0.195 0.000 1.085 126 L CA 1.666 56.337 54.840 -0.281 0.000 0.755 126 L CB -0.754 41.128 42.059 -0.294 0.000 0.904 126 L HN 0.293 nan 8.230 nan 0.000 0.435 127 E N 0.539 120.627 120.200 -0.188 0.000 2.031 127 E HA -0.208 4.142 4.350 -0.001 0.000 0.193 127 E C 2.182 178.642 176.600 -0.234 0.000 0.994 127 E CA 1.611 57.923 56.400 -0.148 0.000 0.800 127 E CB -0.347 29.292 29.700 -0.101 0.000 0.752 127 E HN 0.459 nan 8.360 nan 0.000 0.447 128 I N 0.274 120.590 120.570 -0.424 0.000 2.226 128 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 128 I C 2.385 178.355 176.117 -0.244 0.000 1.100 128 I CA 1.382 62.380 61.300 -0.503 0.000 1.374 128 I CB -0.252 37.420 38.000 -0.548 0.000 1.057 128 I HN 0.095 nan 8.210 nan 0.000 0.413 129 K N 0.573 120.852 120.400 -0.201 0.000 2.057 129 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 129 K C 1.917 178.453 176.600 -0.107 0.000 1.049 129 K CA 1.400 57.602 56.287 -0.143 0.000 0.931 129 K CB -0.200 32.220 32.500 -0.134 0.000 0.714 129 K HN 0.316 nan 8.250 nan 0.000 0.440 130 N N 1.139 119.782 118.700 -0.096 0.000 2.142 130 N HA -0.164 4.576 4.740 -0.001 0.000 0.186 130 N C 1.708 177.196 175.510 -0.036 0.000 1.023 130 N CA 1.117 54.132 53.050 -0.057 0.000 0.852 130 N CB -0.149 38.312 38.487 -0.044 0.000 0.998 130 N HN 0.061 nan 8.380 nan 0.000 0.424 131 K N 1.765 122.151 120.400 -0.022 0.000 2.032 131 K HA 0.030 4.350 4.320 -0.001 0.000 0.209 131 K C 1.936 178.533 176.600 -0.005 0.000 1.048 131 K CA 0.990 57.294 56.287 0.027 0.000 0.927 131 K CB -0.485 32.096 32.500 0.135 0.000 0.712 131 K HN 0.149 nan 8.250 nan 0.000 0.441 132 I N 0.229 120.770 120.570 -0.048 0.000 2.286 132 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 132 I C 2.133 178.200 176.117 -0.084 0.000 1.115 132 I CA 0.689 61.936 61.300 -0.088 0.000 1.392 132 I CB -0.247 37.659 38.000 -0.157 0.000 1.065 132 I HN 0.154 nan 8.210 nan 0.000 0.418 133 L N 0.863 122.042 121.223 -0.072 0.000 2.141 133 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 133 L C 2.457 179.305 176.870 -0.037 0.000 1.094 133 L CA 1.750 56.556 54.840 -0.057 0.000 0.763 133 L CB -0.588 41.442 42.059 -0.050 0.000 0.908 133 L HN 0.229 nan 8.230 nan 0.000 0.437 134 E N -0.850 119.334 120.200 -0.027 0.000 2.047 134 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 134 E C 1.757 178.349 176.600 -0.013 0.000 0.987 134 E CA 0.933 57.324 56.400 -0.015 0.000 0.799 134 E CB 0.163 29.860 29.700 -0.005 0.000 0.752 134 E HN 0.315 nan 8.360 nan 0.000 0.449 135 K N 0.116 120.507 120.400 -0.015 0.000 2.076 135 K HA -0.018 4.301 4.320 -0.001 0.000 0.204 135 K C 1.627 178.215 176.600 -0.020 0.000 1.051 135 K CA 0.917 57.196 56.287 -0.013 0.000 0.949 135 K CB 0.200 32.695 32.500 -0.008 0.000 0.726 135 K HN 0.150 nan 8.250 nan 0.000 0.443 136 E N 0.127 120.306 120.200 -0.036 0.000 2.572 136 E HA 0.061 4.411 4.350 -0.001 0.000 0.220 136 E C -0.425 176.152 176.600 -0.039 0.000 0.945 136 E CA -0.127 56.251 56.400 -0.037 0.000 1.070 136 E CB 0.645 30.311 29.700 -0.057 0.000 1.090 136 E HN -0.091 nan 8.360 nan 0.000 0.506 137 K N 0.584 120.960 120.400 -0.041 0.000 3.096 137 K HA -0.149 4.170 4.320 -0.001 0.000 0.266 137 K C -0.685 175.887 176.600 -0.047 0.000 1.043 137 K CA 0.395 56.661 56.287 -0.035 0.000 0.758 137 K CB -1.851 30.638 32.500 -0.018 0.000 1.260 137 K HN 0.229 nan 8.250 nan 0.000 0.481 138 I N 0.839 121.363 120.570 -0.077 0.000 2.436 138 I HA 0.203 4.372 4.170 -0.001 0.000 0.289 138 I C 0.755 176.803 176.117 -0.114 0.000 1.010 138 I CA -0.886 60.353 61.300 -0.101 0.000 1.098 138 I CB 1.952 39.872 38.000 -0.134 0.000 1.266 138 I HN 0.204 nan 8.210 nan 0.000 0.434 139 T N 3.980 118.480 114.554 -0.089 0.000 2.909 139 T HA 0.661 5.011 4.350 -0.001 0.000 0.289 139 T C -0.185 174.474 174.700 -0.068 0.000 1.005 139 T CA -0.567 61.493 62.100 -0.066 0.000 1.084 139 T CB 1.594 70.451 68.868 -0.018 0.000 0.975 139 T HN 0.459 nan 8.240 nan 0.000 0.509 140 V N -0.725 119.157 119.914 -0.055 0.000 3.160 140 V HA 0.872 4.991 4.120 -0.001 0.000 0.310 140 V C -0.499 175.580 176.094 -0.024 0.000 1.181 140 V CA -0.939 61.352 62.300 -0.016 0.000 1.047 140 V CB 1.831 33.644 31.823 -0.015 0.000 1.068 140 V HN 1.015 nan 8.190 nan 0.000 0.441 141 T N 1.943 116.484 114.554 -0.021 0.000 2.829 141 T HA 0.695 5.045 4.350 -0.001 0.000 0.280 141 T C -0.622 174.043 174.700 -0.058 0.000 0.999 141 T CA -0.193 61.895 62.100 -0.021 0.000 0.983 141 T CB 1.404 70.286 68.868 0.022 0.000 0.968 141 T HN 1.502 nan 8.240 nan 0.000 0.446 142 V N 1.597 121.492 119.914 -0.032 0.000 2.604 142 V HA 1.001 5.120 4.120 -0.001 0.000 0.305 142 V C -0.262 175.872 176.094 0.067 0.000 1.043 142 V CA -0.352 61.932 62.300 -0.027 0.000 0.888 142 V CB 1.574 33.356 31.823 -0.067 0.000 0.995 142 V HN 0.974 nan 8.190 nan 0.000 0.429 143 G N 5.512 114.404 108.800 0.153 0.000 2.513 143 G HA2 0.745 4.705 3.960 -0.001 0.000 0.317 143 G HA3 0.745 4.705 3.960 -0.001 0.000 0.317 143 G C -1.298 173.720 174.900 0.197 0.000 1.277 143 G CA -0.725 44.490 45.100 0.191 0.000 0.955 143 G HN 0.881 nan 8.290 nan 0.000 0.484 144 I N 1.423 122.086 120.570 0.155 0.000 2.466 144 I HA 0.608 4.777 4.170 -0.001 0.000 0.289 144 I C 0.062 176.255 176.117 0.127 0.000 1.026 144 I CA -0.459 60.947 61.300 0.176 0.000 1.078 144 I CB 2.222 40.336 38.000 0.190 0.000 1.249 144 I HN 0.560 nan 8.210 nan 0.000 0.429 145 S N 3.488 119.320 115.700 0.221 0.000 2.800 145 S HA 0.338 4.808 4.470 -0.001 0.000 0.293 145 S C 0.223 175.024 174.600 0.336 0.000 1.209 145 S CA -0.683 57.639 58.200 0.202 0.000 0.884 145 S CB 1.394 64.716 63.200 0.203 0.000 1.244 145 S HN 0.731 nan 8.310 nan 0.000 0.540 146 K N 0.403 120.980 120.400 0.296 0.000 2.459 146 K HA 0.147 4.467 4.320 -0.001 0.000 0.193 146 K C 0.121 176.860 176.600 0.232 0.000 1.030 146 K CA 0.567 57.009 56.287 0.258 0.000 1.026 146 K CB -0.485 32.133 32.500 0.197 0.000 0.809 146 K HN 0.495 nan 8.250 nan 0.000 0.504 147 N N -0.720 118.151 118.700 0.285 0.000 3.020 147 N HA 0.131 4.871 4.740 -0.001 0.000 0.248 147 N C -0.324 175.355 175.510 0.282 0.000 1.480 147 N CA -1.053 52.174 53.050 0.295 0.000 0.874 147 N CB 1.072 39.815 38.487 0.425 0.000 1.433 147 N HN -0.255 nan 8.380 nan 0.000 0.530 148 K N -0.381 120.166 120.400 0.246 0.000 2.032 148 K HA -0.095 4.225 4.320 -0.001 0.000 0.209 148 K C 1.414 178.042 176.600 0.047 0.000 1.048 148 K CA 1.902 58.251 56.287 0.103 0.000 0.927 148 K CB -0.493 31.877 32.500 -0.216 0.000 0.712 148 K HN 0.348 nan 8.250 nan 0.000 0.441 149 V N 0.923 120.791 119.914 -0.077 0.000 2.255 149 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 149 V C 2.084 177.971 176.094 -0.345 0.000 1.051 149 V CA 1.864 63.959 62.300 -0.342 0.000 1.018 149 V CB -0.584 30.801 31.823 -0.729 0.000 0.641 149 V HN 0.157 nan 8.190 nan 0.000 0.445 150 F N 0.520 120.441 119.950 -0.049 0.000 2.407 150 F HA 0.048 4.574 4.527 -0.001 0.000 0.299 150 F C 2.321 178.122 175.800 0.001 0.000 1.097 150 F CA 0.894 58.876 58.000 -0.030 0.000 1.422 150 F CB -0.842 38.151 39.000 -0.012 0.000 1.067 150 F HN 0.070 nan 8.300 nan 0.000 0.539 151 A N -0.106 122.821 122.820 0.179 0.000 1.898 151 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 151 A C 2.279 179.891 177.584 0.046 0.000 1.181 151 A CA 1.690 53.834 52.037 0.178 0.000 0.620 151 A CB -0.598 18.569 19.000 0.278 0.000 0.819 151 A HN 0.327 nan 8.150 nan 0.000 0.442 152 K N -0.273 120.000 120.400 -0.212 0.000 2.057 152 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 152 K C 1.783 178.281 176.600 -0.169 0.000 1.050 152 K CA 1.293 57.257 56.287 -0.539 0.000 0.935 152 K CB -0.281 31.822 32.500 -0.662 0.000 0.715 152 K HN 0.490 nan 8.250 nan 0.000 0.439 153 I N 1.100 121.604 120.570 -0.110 0.000 2.286 153 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 153 I C 2.457 178.598 176.117 0.040 0.000 1.115 153 I CA 1.103 62.380 61.300 -0.039 0.000 1.392 153 I CB -0.383 37.595 38.000 -0.037 0.000 1.065 153 I HN 0.259 nan 8.210 nan 0.000 0.418 154 A N 0.896 123.763 122.820 0.079 0.000 1.883 154 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 154 A C 2.568 180.214 177.584 0.103 0.000 1.186 154 A CA 1.991 54.084 52.037 0.093 0.000 0.624 154 A CB -0.888 18.175 19.000 0.105 0.000 0.822 154 A HN 0.431 nan 8.150 nan 0.000 0.444 155 A N -0.260 122.651 122.820 0.152 0.000 1.933 155 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 155 A C 1.769 179.434 177.584 0.134 0.000 1.175 155 A CA 1.915 54.064 52.037 0.187 0.000 0.628 155 A CB -0.586 18.653 19.000 0.398 0.000 0.814 155 A HN 0.468 nan 8.150 nan 0.000 0.444 156 D N -0.354 120.108 120.400 0.103 0.000 2.144 156 D HA -0.116 4.523 4.640 -0.001 0.000 0.199 156 D C 1.971 178.309 176.300 0.064 0.000 0.984 156 D CA 1.338 55.383 54.000 0.074 0.000 0.834 156 D CB -0.292 40.528 40.800 0.034 0.000 0.955 156 D HN 0.525 nan 8.370 nan 0.000 0.465 157 M N -0.237 119.397 119.600 0.057 0.000 2.349 157 M HA 0.021 4.501 4.480 -0.001 0.000 0.266 157 M C 1.880 178.207 176.300 0.044 0.000 1.076 157 M CA 0.870 56.197 55.300 0.045 0.000 1.126 157 M CB 0.232 32.857 32.600 0.041 0.000 1.392 157 M HN -0.059 nan 8.290 nan 0.000 0.440 158 A N 0.831 123.683 122.820 0.054 0.000 2.252 158 A HA 0.082 4.402 4.320 -0.001 0.000 0.213 158 A C 0.766 178.371 177.584 0.034 0.000 1.188 158 A CA -0.292 51.771 52.037 0.043 0.000 0.863 158 A CB -0.149 18.881 19.000 0.050 0.000 0.893 158 A HN 0.456 nan 8.150 nan 0.000 0.495 159 K N 1.436 121.870 120.400 0.057 0.000 2.355 159 K HA 0.379 4.699 4.320 -0.001 0.000 0.270 159 K C -2.624 173.981 176.600 0.007 0.000 1.003 159 K CA -1.103 55.218 56.287 0.057 0.000 0.957 159 K CB 0.201 32.778 32.500 0.128 0.000 0.939 159 K HN 0.083 nan 8.250 nan 0.000 0.482 160 P HA 0.066 nan 4.420 nan 0.000 0.283 160 P C -0.871 176.371 177.300 -0.096 0.000 1.271 160 P CA -0.552 62.463 63.100 -0.143 0.000 0.841 160 P CB 0.579 31.971 31.700 -0.513 0.000 1.122 161 N N -0.886 117.794 118.700 -0.033 0.000 2.699 161 N HA -0.153 4.587 4.740 -0.001 0.000 0.256 161 N C 0.049 175.541 175.510 -0.030 0.000 0.993 161 N CA 0.231 53.264 53.050 -0.029 0.000 0.759 161 N CB -1.047 37.420 38.487 -0.032 0.000 0.906 161 N HN 0.744 nan 8.380 nan 0.000 0.541 162 G N 0.315 109.106 108.800 -0.016 0.000 3.176 162 G HA2 0.815 4.774 3.960 -0.001 0.000 0.272 162 G HA3 0.815 4.774 3.960 -0.001 0.000 0.272 162 G C -1.061 173.842 174.900 0.005 0.000 1.349 162 G CA -0.523 44.576 45.100 -0.001 0.000 0.953 162 G HN 0.351 nan 8.290 nan 0.000 0.559 163 I N -0.914 119.680 120.570 0.039 0.000 2.753 163 I HA 0.592 4.762 4.170 -0.001 0.000 0.291 163 I C -1.990 174.202 176.117 0.124 0.000 1.425 163 I CA -0.846 60.488 61.300 0.057 0.000 1.039 163 I CB 2.207 40.204 38.000 -0.004 0.000 1.349 163 I HN 0.396 nan 8.210 nan 0.000 0.430 164 K N 6.063 126.535 120.400 0.120 0.000 2.543 164 K HA 0.553 4.872 4.320 -0.001 0.000 0.255 164 K C -2.092 174.556 176.600 0.079 0.000 0.934 164 K CA -0.477 55.869 56.287 0.099 0.000 0.810 164 K CB 2.555 35.094 32.500 0.066 0.000 1.315 164 K HN 0.412 nan 8.250 nan 0.000 0.433 165 V N 5.234 125.161 119.914 0.022 0.000 2.459 165 V HA 0.539 4.658 4.120 -0.001 0.000 0.295 165 V C 0.160 176.150 176.094 -0.172 0.000 1.029 165 V CA -0.771 61.474 62.300 -0.091 0.000 0.874 165 V CB 1.673 33.410 31.823 -0.145 0.000 0.985 165 V HN 0.596 nan 8.190 nan 0.000 0.438 166 I N 4.903 125.337 120.570 -0.227 0.000 2.428 166 I HA 0.282 4.452 4.170 -0.001 0.000 0.279 166 I C -0.122 175.785 176.117 -0.350 0.000 1.040 166 I CA -0.640 60.538 61.300 -0.204 0.000 1.171 166 I CB 1.274 39.228 38.000 -0.076 0.000 1.312 166 I HN 0.752 nan 8.210 nan 0.000 0.470 167 D N 3.085 123.260 120.400 -0.375 0.000 2.393 167 D HA 0.002 4.641 4.640 -0.001 0.000 0.246 167 D C 0.618 176.838 176.300 -0.132 0.000 1.275 167 D CA -0.226 53.584 54.000 -0.318 0.000 0.979 167 D CB 0.748 41.451 40.800 -0.162 0.000 1.101 167 D HN 0.290 nan 8.370 nan 0.000 0.505 168 D N -0.981 119.419 120.400 0.001 0.000 2.182 168 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 168 D C 1.614 177.864 176.300 -0.083 0.000 0.986 168 D CA 1.069 55.048 54.000 -0.035 0.000 0.847 168 D CB 0.095 40.908 40.800 0.022 0.000 0.942 168 D HN 0.358 nan 8.370 nan 0.000 0.467 169 E N 0.382 120.542 120.200 -0.067 0.000 2.072 169 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 169 E C 1.895 178.438 176.600 -0.095 0.000 0.982 169 E CA 0.547 56.906 56.400 -0.069 0.000 0.803 169 E CB -0.231 29.440 29.700 -0.047 0.000 0.755 169 E HN 0.462 nan 8.360 nan 0.000 0.453 170 E N 0.640 120.771 120.200 -0.115 0.000 2.208 170 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 170 E C 2.001 178.496 176.600 -0.175 0.000 0.988 170 E CA 0.328 56.657 56.400 -0.118 0.000 0.828 170 E CB 0.322 29.956 29.700 -0.109 0.000 0.763 170 E HN -0.032 nan 8.360 nan 0.000 0.478 171 V N 1.345 121.094 119.914 -0.275 0.000 2.343 171 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 171 V C 2.094 177.985 176.094 -0.337 0.000 1.051 171 V CA 1.826 63.815 62.300 -0.519 0.000 1.036 171 V CB -0.293 31.152 31.823 -0.631 0.000 0.654 171 V HN 0.222 nan 8.190 nan 0.000 0.451 172 K N -0.196 120.087 120.400 -0.196 0.000 2.057 172 K HA -0.168 4.151 4.320 -0.001 0.000 0.206 172 K C 2.386 178.939 176.600 -0.077 0.000 1.050 172 K CA 1.350 57.569 56.287 -0.114 0.000 0.935 172 K CB -0.243 32.211 32.500 -0.078 0.000 0.715 172 K HN 0.289 nan 8.250 nan 0.000 0.439 173 R N 1.326 121.780 120.500 -0.076 0.000 2.081 173 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 173 R C 2.206 178.491 176.300 -0.026 0.000 1.131 173 R CA 1.108 57.181 56.100 -0.045 0.000 0.960 173 R CB -0.184 30.090 30.300 -0.044 0.000 0.856 173 R HN 0.137 nan 8.270 nan 0.000 0.436 174 L N 0.446 121.652 121.223 -0.029 0.000 2.093 174 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 174 L C 2.403 179.315 176.870 0.070 0.000 1.085 174 L CA 1.060 55.924 54.840 0.040 0.000 0.755 174 L CB -0.334 41.794 42.059 0.114 0.000 0.904 174 L HN 0.275 nan 8.230 nan 0.000 0.435 175 I N -0.383 120.215 120.570 0.048 0.000 2.335 175 I HA -0.298 3.872 4.170 -0.001 0.000 0.251 175 I C 2.535 178.671 176.117 0.031 0.000 1.129 175 I CA 1.382 62.722 61.300 0.067 0.000 1.402 175 I CB -0.245 37.776 38.000 0.034 0.000 1.069 175 I HN 0.268 nan 8.210 nan 0.000 0.424 176 R N 0.135 120.643 120.500 0.012 0.000 2.206 176 R HA 0.046 4.385 4.340 -0.001 0.000 0.198 176 R C 1.403 177.707 176.300 0.007 0.000 0.986 176 R CA 0.548 56.651 56.100 0.006 0.000 1.029 176 R CB 0.209 30.507 30.300 -0.003 0.000 0.966 176 R HN 0.415 nan 8.270 nan 0.000 0.487 177 E N 0.222 120.428 120.200 0.010 0.000 2.511 177 E HA 0.056 4.406 4.350 -0.001 0.000 0.209 177 E C -0.364 176.244 176.600 0.014 0.000 0.986 177 E CA -0.261 56.144 56.400 0.008 0.000 0.974 177 E CB 0.564 30.266 29.700 0.003 0.000 1.030 177 E HN -0.045 nan 8.360 nan 0.000 0.490 178 L N 2.825 124.063 121.223 0.025 0.000 2.319 178 L HA 0.136 4.476 4.340 -0.001 0.000 0.280 178 L C -0.115 176.761 176.870 0.010 0.000 1.099 178 L CA -0.261 54.594 54.840 0.025 0.000 0.828 178 L CB 0.686 42.776 42.059 0.052 0.000 1.150 178 L HN -0.157 nan 8.230 nan 0.000 0.442 179 D N 4.348 124.750 120.400 0.003 0.000 2.472 179 D HA -0.133 4.506 4.640 -0.001 0.000 0.248 179 D C 1.345 177.638 176.300 -0.012 0.000 1.174 179 D CA 0.476 54.473 54.000 -0.004 0.000 0.883 179 D CB 0.574 41.370 40.800 -0.005 0.000 1.149 179 D HN 0.744 nan 8.370 nan 0.000 0.488 180 I N 3.567 124.128 120.570 -0.015 0.000 2.657 180 I HA -0.273 3.896 4.170 -0.001 0.000 0.261 180 I C 1.840 177.941 176.117 -0.026 0.000 1.212 180 I CA 0.981 62.266 61.300 -0.025 0.000 1.453 180 I CB 0.176 38.164 38.000 -0.021 0.000 1.092 180 I HN 0.493 nan 8.210 nan 0.000 0.452 181 A N -0.436 122.372 122.820 -0.019 0.000 2.119 181 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 181 A C 1.579 179.149 177.584 -0.024 0.000 1.152 181 A CA 1.234 53.260 52.037 -0.018 0.000 0.708 181 A CB -0.308 18.683 19.000 -0.014 0.000 0.805 181 A HN 0.391 nan 8.150 nan 0.000 0.460 182 D N -0.451 119.933 120.400 -0.028 0.000 2.349 182 D HA 0.141 4.780 4.640 -0.001 0.000 0.224 182 D C 0.017 176.281 176.300 -0.060 0.000 1.029 182 D CA 0.229 54.208 54.000 -0.034 0.000 0.879 182 D CB 0.158 40.944 40.800 -0.023 0.000 0.906 182 D HN 0.136 nan 8.370 nan 0.000 0.528 183 V N 2.319 122.192 119.914 -0.069 0.000 2.488 183 V HA 0.162 4.282 4.120 -0.001 0.000 0.277 183 V C -2.007 174.050 176.094 -0.061 0.000 1.046 183 V CA -1.652 60.583 62.300 -0.109 0.000 0.986 183 V CB 1.289 33.039 31.823 -0.122 0.000 0.989 183 V HN -0.083 nan 8.190 nan 0.000 0.475 184 P HA 0.190 nan 4.420 nan 0.000 0.262 184 P C 0.906 178.205 177.300 -0.001 0.000 1.182 184 P CA 1.429 64.498 63.100 -0.053 0.000 0.761 184 P CB 0.492 32.138 31.700 -0.091 0.000 0.795 185 G N 2.962 111.734 108.800 -0.047 0.000 2.194 185 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.236 185 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.236 185 G C 0.021 174.897 174.900 -0.041 0.000 0.987 185 G CA -0.538 44.507 45.100 -0.092 0.000 0.635 185 G HN 0.471 nan 8.290 nan 0.000 0.520 186 I N 2.718 123.286 120.570 -0.004 0.000 2.337 186 I HA 0.520 4.689 4.170 -0.001 0.000 0.285 186 I C 1.257 177.364 176.117 -0.016 0.000 1.041 186 I CA -0.266 61.033 61.300 -0.001 0.000 1.199 186 I CB 0.163 38.169 38.000 0.010 0.000 1.370 186 I HN 0.159 nan 8.210 nan 0.000 0.470 187 G N 4.856 113.643 108.800 -0.022 0.000 2.531 187 G HA2 0.162 4.122 3.960 -0.001 0.000 0.281 187 G HA3 0.162 4.122 3.960 -0.001 0.000 0.281 187 G C 0.900 175.789 174.900 -0.018 0.000 1.382 187 G CA -0.348 44.739 45.100 -0.022 0.000 1.045 187 G HN 0.507 nan 8.290 nan 0.000 0.533 188 N N -0.727 117.962 118.700 -0.017 0.000 2.069 188 N HA -0.139 4.601 4.740 -0.001 0.000 0.191 188 N C 2.272 177.773 175.510 -0.015 0.000 1.031 188 N CA 1.049 54.090 53.050 -0.015 0.000 0.852 188 N CB -0.282 38.197 38.487 -0.014 0.000 1.018 188 N HN 0.295 nan 8.380 nan 0.000 0.423 189 I N 1.473 122.033 120.570 -0.017 0.000 2.127 189 I HA -0.232 3.938 4.170 -0.001 0.000 0.241 189 I C 2.292 178.398 176.117 -0.018 0.000 1.075 189 I CA 1.424 62.713 61.300 -0.018 0.000 1.334 189 I CB -1.118 36.870 38.000 -0.020 0.000 1.040 189 I HN 0.127 nan 8.210 nan 0.000 0.405 190 T N 0.493 115.036 114.554 -0.018 0.000 2.746 190 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 190 T C 2.030 176.722 174.700 -0.013 0.000 1.039 190 T CA 1.372 63.462 62.100 -0.016 0.000 1.142 190 T CB -0.548 68.312 68.868 -0.013 0.000 0.866 190 T HN 0.437 nan 8.240 nan 0.000 0.444 191 A N 1.938 124.750 122.820 -0.013 0.000 1.883 191 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 191 A C 2.335 179.912 177.584 -0.012 0.000 1.186 191 A CA 1.366 53.396 52.037 -0.012 0.000 0.624 191 A CB -0.437 18.555 19.000 -0.012 0.000 0.822 191 A HN 0.320 nan 8.150 nan 0.000 0.444 192 E N 0.202 120.395 120.200 -0.012 0.000 2.085 192 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 192 E C 1.967 178.559 176.600 -0.013 0.000 0.994 192 E CA 1.380 57.773 56.400 -0.012 0.000 0.801 192 E CB -0.367 29.326 29.700 -0.012 0.000 0.743 192 E HN 0.657 nan 8.360 nan 0.000 0.453 193 K N 0.369 120.760 120.400 -0.015 0.000 2.097 193 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 193 K C 2.378 178.967 176.600 -0.017 0.000 1.049 193 K CA 0.731 57.008 56.287 -0.018 0.000 0.933 193 K CB -0.132 32.355 32.500 -0.021 0.000 0.717 193 K HN 0.083 nan 8.250 nan 0.000 0.442 194 L N 0.867 122.081 121.223 -0.015 0.000 2.027 194 L HA -0.174 4.166 4.340 -0.001 0.000 0.206 194 L C 2.586 179.449 176.870 -0.012 0.000 1.074 194 L CA 1.225 56.057 54.840 -0.014 0.000 0.745 194 L CB -0.372 41.680 42.059 -0.011 0.000 0.898 194 L HN 0.154 nan 8.230 nan 0.000 0.433 195 K N 0.991 121.384 120.400 -0.011 0.000 2.103 195 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 195 K C 2.396 178.990 176.600 -0.009 0.000 1.048 195 K CA 1.933 58.215 56.287 -0.009 0.000 0.930 195 K CB -0.023 32.471 32.500 -0.009 0.000 0.716 195 K HN 0.197 nan 8.250 nan 0.000 0.444 196 K N 0.950 121.343 120.400 -0.011 0.000 2.148 196 K HA -0.052 4.268 4.320 -0.001 0.000 0.204 196 K C 1.913 178.507 176.600 -0.011 0.000 1.050 196 K CA 1.494 57.775 56.287 -0.011 0.000 0.942 196 K CB -0.703 31.789 32.500 -0.012 0.000 0.724 196 K HN 0.238 nan 8.250 nan 0.000 0.446 197 L N -1.035 120.180 121.223 -0.013 0.000 2.554 197 L HA 0.175 4.515 4.340 -0.001 0.000 0.226 197 L C 1.721 178.586 176.870 -0.009 0.000 1.137 197 L CA 0.671 55.504 54.840 -0.013 0.000 0.863 197 L CB 0.153 42.203 42.059 -0.016 0.000 0.985 197 L HN 0.653 nan 8.230 nan 0.000 0.451 198 G N 0.668 109.463 108.800 -0.008 0.000 2.157 198 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.239 198 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.239 198 G C 0.214 175.111 174.900 -0.005 0.000 0.982 198 G CA -0.370 44.727 45.100 -0.006 0.000 0.650 198 G HN 0.267 nan 8.290 nan 0.000 0.527 199 I N 1.276 121.843 120.570 -0.006 0.000 2.281 199 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 199 I C 0.795 176.908 176.117 -0.006 0.000 1.085 199 I CA -0.404 60.892 61.300 -0.006 0.000 1.257 199 I CB 0.767 38.763 38.000 -0.007 0.000 1.430 199 I HN 0.068 nan 8.210 nan 0.000 0.489 200 N N 4.279 122.976 118.700 -0.005 0.000 2.227 200 N HA 0.116 4.855 4.740 -0.001 0.000 0.196 200 N C -0.354 175.153 175.510 -0.005 0.000 1.142 200 N CA 0.182 53.228 53.050 -0.005 0.000 0.887 200 N CB 0.534 39.019 38.487 -0.004 0.000 1.022 200 N HN 0.337 nan 8.380 nan 0.000 0.500 201 K N 0.012 120.410 120.400 -0.003 0.000 2.482 201 K HA 0.325 4.645 4.320 -0.001 0.000 0.257 201 K C 0.591 177.190 176.600 -0.003 0.000 0.969 201 K CA -0.628 55.658 56.287 -0.001 0.000 0.842 201 K CB 1.499 34.001 32.500 0.003 0.000 1.359 201 K HN -0.152 nan 8.250 nan 0.000 0.441 202 L N 1.049 122.271 121.223 -0.002 0.000 2.043 202 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 202 L C 2.120 178.991 176.870 0.002 0.000 1.075 202 L CA 1.306 56.142 54.840 -0.008 0.000 0.752 202 L CB -0.448 41.614 42.059 0.005 0.000 0.891 202 L HN 0.353 nan 8.230 nan 0.000 0.432 203 V N -0.369 119.550 119.914 0.009 0.000 2.392 203 V HA -0.324 3.795 4.120 -0.001 0.000 0.249 203 V C 2.029 178.128 176.094 0.008 0.000 1.059 203 V CA 1.938 64.243 62.300 0.009 0.000 1.051 203 V CB -0.695 31.132 31.823 0.007 0.000 0.658 203 V HN 0.476 nan 8.190 nan 0.000 0.455 204 D N 0.718 121.121 120.400 0.006 0.000 2.228 204 D HA -0.161 4.478 4.640 -0.001 0.000 0.203 204 D C 2.287 178.593 176.300 0.010 0.000 0.988 204 D CA 1.968 55.971 54.000 0.006 0.000 0.864 204 D CB -0.381 40.420 40.800 0.002 0.000 0.928 204 D HN 0.687 nan 8.370 nan 0.000 0.469 205 T N -1.605 112.956 114.554 0.011 0.000 3.072 205 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 205 T C 1.914 176.635 174.700 0.036 0.000 1.127 205 T CA 0.330 62.443 62.100 0.022 0.000 1.107 205 T CB -0.284 68.597 68.868 0.021 0.000 0.910 205 T HN 0.170 nan 8.240 nan 0.000 0.513 206 L N 1.516 122.756 121.223 0.028 0.000 2.592 206 L HA 0.274 4.614 4.340 -0.001 0.000 0.227 206 L C 2.015 178.902 176.870 0.027 0.000 1.127 206 L CA 0.381 55.239 54.840 0.031 0.000 0.884 206 L CB -0.046 42.026 42.059 0.022 0.000 1.065 206 L HN 0.381 nan 8.230 nan 0.000 0.457 207 S N -0.954 114.760 115.700 0.023 0.000 2.602 207 S HA 0.353 4.823 4.470 -0.001 0.000 0.240 207 S C 0.070 174.682 174.600 0.020 0.000 0.992 207 S CA -0.472 57.739 58.200 0.019 0.000 0.971 207 S CB 0.199 63.406 63.200 0.012 0.000 0.855 207 S HN 0.237 nan 8.310 nan 0.000 0.481 208 I N 0.950 121.537 120.570 0.028 0.000 2.828 208 I HA 0.436 4.605 4.170 -0.001 0.000 0.302 208 I C -1.220 174.925 176.117 0.046 0.000 1.101 208 I CA -0.755 60.560 61.300 0.026 0.000 1.031 208 I CB 1.883 39.891 38.000 0.013 0.000 1.231 208 I HN -0.038 nan 8.210 nan 0.000 0.427 209 E N 4.935 125.160 120.200 0.042 0.000 2.384 209 E HA -0.036 4.314 4.350 -0.001 0.000 0.266 209 E C 0.310 176.965 176.600 0.092 0.000 1.012 209 E CA 0.183 56.626 56.400 0.072 0.000 0.901 209 E CB 0.655 30.385 29.700 0.051 0.000 0.967 209 E HN 0.579 nan 8.360 nan 0.000 0.435 210 F N 3.912 123.866 119.950 0.005 0.000 2.120 210 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 210 F C 1.419 177.223 175.800 0.007 0.000 1.095 210 F CA 1.886 59.890 58.000 0.007 0.000 1.249 210 F CB 0.226 39.231 39.000 0.009 0.000 0.995 210 F HN 0.416 nan 8.300 nan 0.000 0.480 211 D N 0.241 120.635 120.400 -0.011 0.000 2.144 211 D HA -0.215 4.425 4.640 -0.001 0.000 0.199 211 D C 2.185 178.393 176.300 -0.153 0.000 0.984 211 D CA 1.398 55.332 54.000 -0.110 0.000 0.834 211 D CB -0.325 40.490 40.800 0.026 0.000 0.955 211 D HN 0.387 nan 8.370 nan 0.000 0.465 212 K N 0.309 120.653 120.400 -0.094 0.000 2.062 212 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 212 K C 2.183 178.712 176.600 -0.118 0.000 1.051 212 K CA 0.347 56.585 56.287 -0.081 0.000 0.941 212 K CB -0.063 32.412 32.500 -0.040 0.000 0.719 212 K HN -0.050 nan 8.250 nan 0.000 0.440 213 L N 2.107 123.242 121.223 -0.146 0.000 2.017 213 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 213 L C 2.283 179.016 176.870 -0.229 0.000 1.073 213 L CA 1.895 56.644 54.840 -0.150 0.000 0.745 213 L CB -0.596 41.392 42.059 -0.118 0.000 0.894 213 L HN 0.127 nan 8.230 nan 0.000 0.432 214 K N -0.855 119.285 120.400 -0.433 0.000 2.063 214 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 214 K C 1.898 178.354 176.600 -0.240 0.000 1.048 214 K CA 1.585 57.592 56.287 -0.467 0.000 0.928 214 K CB -0.688 31.316 32.500 -0.828 0.000 0.713 214 K HN 0.479 nan 8.250 nan 0.000 0.442 215 G N 0.455 109.139 108.800 -0.193 0.000 2.509 215 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 215 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 215 G C 1.354 176.202 174.900 -0.086 0.000 1.124 215 G CA 0.273 45.305 45.100 -0.113 0.000 0.776 215 G HN 0.187 nan 8.290 nan 0.000 0.547 216 M N 0.165 119.710 119.600 -0.092 0.000 2.412 216 M HA 0.279 4.759 4.480 -0.001 0.000 0.263 216 M C 2.334 178.600 176.300 -0.058 0.000 1.122 216 M CA 0.875 56.136 55.300 -0.065 0.000 1.179 216 M CB -0.190 32.376 32.600 -0.058 0.000 1.335 216 M HN 0.449 nan 8.290 nan 0.000 0.465 217 I N -2.813 117.716 120.570 -0.067 0.000 4.154 217 I HA 0.527 4.697 4.170 -0.001 0.000 0.334 217 I C 0.462 176.549 176.117 -0.051 0.000 1.371 217 I CA -0.042 61.229 61.300 -0.049 0.000 1.110 217 I CB 0.108 38.088 38.000 -0.033 0.000 1.085 217 I HN 0.287 nan 8.210 nan 0.000 0.398 218 G N 2.016 110.773 108.800 -0.073 0.000 2.663 218 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.686 218 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.686 218 G C 0.048 174.907 174.900 -0.068 0.000 1.246 218 G CA 0.128 45.191 45.100 -0.062 0.000 0.795 218 G HN 0.426 nan 8.290 nan 0.000 0.627 219 E N 0.381 120.557 120.200 -0.039 0.000 2.031 219 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 219 E C 2.888 179.547 176.600 0.098 0.000 0.994 219 E CA 1.991 58.406 56.400 0.026 0.000 0.800 219 E CB -0.218 29.534 29.700 0.088 0.000 0.752 219 E HN 1.099 nan 8.360 nan 0.000 0.447 220 A N 1.438 124.297 122.820 0.065 0.000 1.873 220 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 220 A C 2.084 179.727 177.584 0.098 0.000 1.193 220 A CA 1.999 54.078 52.037 0.070 0.000 0.629 220 A CB -0.495 18.512 19.000 0.013 0.000 0.826 220 A HN 0.168 nan 8.150 nan 0.000 0.447 221 K N -0.622 119.814 120.400 0.060 0.000 2.211 221 K HA 0.011 4.331 4.320 -0.001 0.000 0.203 221 K C 2.277 178.975 176.600 0.164 0.000 1.050 221 K CA 0.856 57.209 56.287 0.109 0.000 0.945 221 K CB -0.259 32.268 32.500 0.044 0.000 0.732 221 K HN 0.475 nan 8.250 nan 0.000 0.451 222 A N 2.082 124.964 122.820 0.105 0.000 1.855 222 A HA -0.191 4.128 4.320 -0.001 0.000 0.215 222 A C 1.854 179.577 177.584 0.232 0.000 1.191 222 A CA 1.481 53.581 52.037 0.105 0.000 0.613 222 A CB -0.263 18.701 19.000 -0.059 0.000 0.829 222 A HN 0.190 nan 8.150 nan 0.000 0.442 223 K N -1.544 119.042 120.400 0.310 0.000 2.097 223 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 223 K C 1.968 178.704 176.600 0.226 0.000 1.049 223 K CA 1.606 58.059 56.287 0.276 0.000 0.933 223 K CB -0.433 32.208 32.500 0.235 0.000 0.717 223 K HN 0.585 nan 8.250 nan 0.000 0.442 224 Y N 2.101 122.461 120.300 0.100 0.000 2.070 224 Y HA -0.215 4.334 4.550 -0.001 0.000 0.280 224 Y C 1.820 177.740 175.900 0.033 0.000 1.148 224 Y CA 1.454 59.598 58.100 0.074 0.000 1.125 224 Y CB -0.475 37.999 38.460 0.024 0.000 0.975 224 Y HN -0.109 nan 8.280 nan 0.000 0.492 225 L N -0.311 120.853 121.223 -0.099 0.000 2.083 225 L HA -0.242 4.098 4.340 -0.001 0.000 0.209 225 L C 2.534 179.339 176.870 -0.109 0.000 1.083 225 L CA 1.506 56.217 54.840 -0.216 0.000 0.752 225 L CB -0.615 41.410 42.059 -0.056 0.000 0.899 225 L HN 0.315 nan 8.230 nan 0.000 0.433 226 I N -0.219 120.355 120.570 0.006 0.000 2.179 226 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 226 I C 2.845 178.978 176.117 0.026 0.000 1.088 226 I CA 1.621 62.945 61.300 0.040 0.000 1.357 226 I CB -0.346 37.718 38.000 0.106 0.000 1.051 226 I HN 0.367 nan 8.210 nan 0.000 0.409 227 S N 1.328 117.053 115.700 0.042 0.000 2.383 227 S HA -0.163 4.307 4.470 -0.001 0.000 0.229 227 S C 1.996 176.639 174.600 0.072 0.000 1.030 227 S CA 1.045 59.292 58.200 0.078 0.000 1.002 227 S CB -0.848 62.447 63.200 0.159 0.000 0.829 227 S HN 0.408 nan 8.310 nan 0.000 0.467 228 L N 1.233 122.431 121.223 -0.041 0.000 2.056 228 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 228 L C 3.243 180.140 176.870 0.046 0.000 1.078 228 L CA 1.160 55.969 54.840 -0.051 0.000 0.749 228 L CB -0.865 40.989 42.059 -0.341 0.000 0.901 228 L HN 0.478 nan 8.230 nan 0.000 0.433 229 A N 0.074 122.896 122.820 0.003 0.000 1.972 229 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 229 A C 2.274 179.878 177.584 0.032 0.000 1.169 229 A CA 1.338 53.390 52.037 0.025 0.000 0.635 229 A CB -0.427 18.579 19.000 0.010 0.000 0.810 229 A HN 0.342 nan 8.150 nan 0.000 0.446 230 R N -1.240 119.281 120.500 0.035 0.000 2.313 230 R HA 0.029 4.369 4.340 -0.001 0.000 0.199 230 R C 0.100 176.424 176.300 0.039 0.000 0.958 230 R CA 0.591 56.709 56.100 0.031 0.000 1.047 230 R CB -0.127 30.190 30.300 0.028 0.000 0.955 230 R HN 0.521 nan 8.270 nan 0.000 0.481 231 D N 1.030 121.469 120.400 0.064 0.000 2.772 231 D HA -0.179 4.460 4.640 -0.001 0.000 0.233 231 D C -0.262 176.088 176.300 0.083 0.000 1.143 231 D CA 0.997 55.043 54.000 0.077 0.000 0.700 231 D CB -0.761 40.050 40.800 0.019 0.000 1.076 231 D HN 0.469 nan 8.370 nan 0.000 0.430 232 E N -0.790 119.469 120.200 0.098 0.000 2.583 232 E HA 0.043 4.392 4.350 -0.001 0.000 0.213 232 E C -0.042 176.618 176.600 0.100 0.000 0.989 232 E CA -0.501 55.944 56.400 0.075 0.000 0.991 232 E CB 0.478 30.205 29.700 0.044 0.000 1.040 232 E HN 0.535 nan 8.360 nan 0.000 0.481 233 Y N 3.342 123.659 120.300 0.029 0.000 2.436 233 Y HA 0.065 4.615 4.550 -0.001 0.000 0.336 233 Y C 0.284 176.209 175.900 0.042 0.000 1.049 233 Y CA -0.089 58.027 58.100 0.027 0.000 1.294 233 Y CB 0.366 38.830 38.460 0.007 0.000 1.179 233 Y HN -0.010 nan 8.280 nan 0.000 0.520 234 N N 4.050 122.474 118.700 -0.461 0.000 2.595 234 N HA 0.015 4.754 4.740 -0.001 0.000 0.291 234 N C -1.347 173.927 175.510 -0.393 0.000 1.706 234 N CA -0.321 52.547 53.050 -0.304 0.000 0.867 234 N CB -0.004 38.415 38.487 -0.114 0.000 1.414 234 N HN 0.508 nan 8.380 nan 0.000 0.492 235 E N 2.581 122.344 120.200 -0.729 0.000 2.417 235 E HA 0.138 4.488 4.350 -0.001 0.000 0.261 235 E C -1.912 174.563 176.600 -0.208 0.000 1.000 235 E CA -0.876 55.270 56.400 -0.424 0.000 0.919 235 E CB 0.966 30.411 29.700 -0.425 0.000 0.955 235 E HN 0.414 nan 8.360 nan 0.000 0.455 236 P HA 0.127 nan 4.420 nan 0.000 0.272 236 P C -0.138 177.133 177.300 -0.047 0.000 1.223 236 P CA -0.450 62.611 63.100 -0.065 0.000 0.784 236 P CB 0.665 32.336 31.700 -0.048 0.000 0.923 237 I N 3.132 123.696 120.570 -0.010 0.000 2.452 237 I HA 0.135 4.304 4.170 -0.001 0.000 0.287 237 I C 1.318 177.448 176.117 0.022 0.000 1.079 237 I CA 0.312 61.622 61.300 0.016 0.000 1.387 237 I CB -0.186 37.858 38.000 0.072 0.000 1.404 237 I HN 0.355 nan 8.210 nan 0.000 0.522 238 R N 2.854 123.365 120.500 0.019 0.000 2.750 238 R HA 0.671 5.010 4.340 -0.001 0.000 0.281 238 R C -0.710 175.615 176.300 0.041 0.000 0.972 238 R CA -0.857 55.258 56.100 0.024 0.000 0.912 238 R CB 0.592 30.896 30.300 0.007 0.000 1.187 238 R HN 0.360 nan 8.270 nan 0.000 0.464 239 T N 2.190 116.768 114.554 0.040 0.000 2.867 239 T HA 0.016 4.365 4.350 -0.001 0.000 0.297 239 T C 0.109 174.836 174.700 0.046 0.000 0.989 239 T CA 0.112 62.240 62.100 0.047 0.000 1.159 239 T CB 0.165 69.057 68.868 0.040 0.000 0.928 239 T HN 0.375 nan 8.240 nan 0.000 0.538 240 R N 2.894 123.427 120.500 0.055 0.000 2.308 240 R HA 0.474 4.814 4.340 -0.001 0.000 0.305 240 R C -1.383 174.950 176.300 0.056 0.000 1.053 240 R CA -0.385 55.748 56.100 0.055 0.000 0.957 240 R CB 0.438 30.777 30.300 0.064 0.000 1.022 240 R HN 0.431 nan 8.270 nan 0.000 0.461 241 V N 5.736 125.686 119.914 0.059 0.000 2.487 241 V HA 0.436 4.556 4.120 -0.001 0.000 0.298 241 V C -0.232 175.921 176.094 0.098 0.000 1.028 241 V CA -1.095 61.249 62.300 0.073 0.000 0.860 241 V CB 1.613 33.479 31.823 0.071 0.000 0.991 241 V HN 0.709 nan 8.190 nan 0.000 0.427 242 R N 2.954 123.529 120.500 0.125 0.000 2.504 242 R HA 0.093 4.433 4.340 -0.001 0.000 0.291 242 R C 0.938 177.394 176.300 0.259 0.000 0.974 242 R CA 0.559 56.769 56.100 0.182 0.000 1.077 242 R CB 0.029 30.446 30.300 0.196 0.000 0.926 242 R HN 0.621 nan 8.270 nan 0.000 0.407 243 K N 0.282 120.775 120.400 0.155 0.000 2.367 243 K HA 0.133 4.453 4.320 -0.001 0.000 0.195 243 K C -0.122 176.373 176.600 -0.174 0.000 1.060 243 K CA 0.443 56.724 56.287 -0.010 0.000 1.022 243 K CB 0.630 33.105 32.500 -0.041 0.000 0.894 243 K HN 0.711 nan 8.250 nan 0.000 0.540 244 S N -0.019 115.733 115.700 0.086 0.000 2.547 244 S HA 0.578 5.047 4.470 -0.001 0.000 0.270 244 S C -1.067 173.722 174.600 0.315 0.000 1.150 244 S CA -0.993 57.290 58.200 0.137 0.000 0.850 244 S CB 1.535 64.746 63.200 0.019 0.000 1.118 244 S HN 0.043 nan 8.310 nan 0.000 0.461 245 I N 1.164 121.971 120.570 0.395 0.000 2.569 245 I HA 0.775 4.945 4.170 -0.001 0.000 0.290 245 I C 0.331 176.618 176.117 0.282 0.000 1.088 245 I CA -0.403 61.069 61.300 0.287 0.000 1.047 245 I CB 2.274 40.413 38.000 0.231 0.000 1.237 245 I HN 1.098 nan 8.210 nan 0.000 0.421 246 G N 3.701 112.624 108.800 0.204 0.000 2.606 246 G HA2 0.786 4.746 3.960 -0.001 0.000 0.300 246 G HA3 0.786 4.746 3.960 -0.001 0.000 0.300 246 G C -2.056 172.937 174.900 0.156 0.000 1.360 246 G CA -0.609 44.607 45.100 0.193 0.000 0.783 246 G HN 0.504 nan 8.290 nan 0.000 0.484 247 R N -0.882 119.701 120.500 0.139 0.000 2.566 247 R HA 0.720 5.059 4.340 -0.001 0.000 0.271 247 R C -2.148 174.208 176.300 0.093 0.000 1.071 247 R CA -0.706 55.467 56.100 0.121 0.000 0.915 247 R CB 1.274 31.662 30.300 0.146 0.000 1.228 247 R HN 0.840 nan 8.270 nan 0.000 0.449 248 I N 4.710 125.325 120.570 0.075 0.000 2.647 248 I HA 0.753 4.922 4.170 -0.001 0.000 0.295 248 I C -1.123 175.027 176.117 0.054 0.000 1.078 248 I CA -0.989 60.343 61.300 0.053 0.000 1.048 248 I CB 2.117 40.135 38.000 0.031 0.000 1.239 248 I HN 0.618 nan 8.210 nan 0.000 0.421 249 V N 2.056 121.997 119.914 0.046 0.000 3.040 249 V HA 0.671 4.791 4.120 -0.001 0.000 0.312 249 V C -0.450 175.623 176.094 -0.036 0.000 1.115 249 V CA -0.436 61.892 62.300 0.046 0.000 0.998 249 V CB 1.682 33.584 31.823 0.132 0.000 1.042 249 V HN 0.712 nan 8.190 nan 0.000 0.433 250 T N 4.373 118.897 114.554 -0.051 0.000 2.795 250 T HA 0.585 4.935 4.350 -0.001 0.000 0.282 250 T C -0.021 174.519 174.700 -0.265 0.000 0.980 250 T CA -0.311 61.711 62.100 -0.130 0.000 1.012 250 T CB 0.986 69.809 68.868 -0.074 0.000 0.936 250 T HN 0.705 nan 8.240 nan 0.000 0.457 251 M N 2.604 121.924 119.600 -0.467 0.000 2.250 251 M HA 0.292 4.771 4.480 -0.001 0.000 0.344 251 M C 1.555 177.707 176.300 -0.247 0.000 1.150 251 M CA -0.510 54.330 55.300 -0.766 0.000 1.147 251 M CB 0.995 33.081 32.600 -0.856 0.000 1.498 251 M HN 0.587 nan 8.290 nan 0.000 0.461 252 K N 1.261 121.637 120.400 -0.040 0.000 2.127 252 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 252 K C 0.372 176.985 176.600 0.021 0.000 1.047 252 K CA 1.468 57.787 56.287 0.053 0.000 0.927 252 K CB -0.105 32.477 32.500 0.136 0.000 0.716 252 K HN 0.645 nan 8.250 nan 0.000 0.450 253 R N -0.124 120.372 120.500 -0.006 0.000 2.707 253 R HA 0.270 4.610 4.340 -0.001 0.000 0.272 253 R C -1.408 174.871 176.300 -0.036 0.000 1.011 253 R CA -0.835 55.266 56.100 0.001 0.000 0.893 253 R CB 0.731 31.051 30.300 0.032 0.000 1.233 253 R HN -0.096 nan 8.270 nan 0.000 0.464 254 N N 0.455 119.141 118.700 -0.023 0.000 2.441 254 N HA 0.133 4.873 4.740 -0.001 0.000 0.251 254 N C -0.681 174.816 175.510 -0.023 0.000 1.242 254 N CA 0.639 53.669 53.050 -0.033 0.000 0.898 254 N CB 0.790 39.268 38.487 -0.016 0.000 1.100 254 N HN 0.561 nan 8.380 nan 0.000 0.443 255 S N -0.381 115.301 115.700 -0.029 0.000 2.578 255 S HA 0.328 4.798 4.470 -0.001 0.000 0.272 255 S C -0.874 173.717 174.600 -0.014 0.000 1.145 255 S CA -0.947 57.245 58.200 -0.013 0.000 0.835 255 S CB 1.149 64.348 63.200 -0.001 0.000 1.104 255 S HN 0.782 nan 8.310 nan 0.000 0.458 256 R N 1.987 122.484 120.500 -0.004 0.000 2.590 256 R HA 0.335 4.675 4.340 -0.001 0.000 0.410 256 R C -0.276 176.025 176.300 0.001 0.000 1.010 256 R CA -0.386 55.711 56.100 -0.005 0.000 1.155 256 R CB -0.597 29.701 30.300 -0.003 0.000 1.455 256 R HN 0.515 nan 8.270 nan 0.000 0.567 257 N N 2.049 120.753 118.700 0.006 0.000 2.415 257 N HA 0.011 4.751 4.740 -0.001 0.000 0.246 257 N C 1.031 176.547 175.510 0.010 0.000 1.078 257 N CA -0.360 52.697 53.050 0.012 0.000 0.942 257 N CB 0.863 39.362 38.487 0.019 0.000 1.140 257 N HN 0.151 nan 8.380 nan 0.000 0.501 258 L N 3.456 124.682 121.223 0.005 0.000 2.021 258 L HA -0.194 4.145 4.340 -0.001 0.000 0.215 258 L C 1.427 178.291 176.870 -0.011 0.000 1.074 258 L CA 1.998 56.835 54.840 -0.004 0.000 0.760 258 L CB -0.566 41.496 42.059 0.006 0.000 0.889 258 L HN 0.703 nan 8.230 nan 0.000 0.433 259 E N -0.336 119.868 120.200 0.006 0.000 2.268 259 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 259 E C 1.935 178.540 176.600 0.009 0.000 0.995 259 E CA 0.889 57.295 56.400 0.009 0.000 0.836 259 E CB -0.004 29.711 29.700 0.025 0.000 0.763 259 E HN 0.662 nan 8.360 nan 0.000 0.491 260 E N 0.328 120.544 120.200 0.026 0.000 2.170 260 E HA -0.030 4.320 4.350 -0.001 0.000 0.191 260 E C 1.994 178.667 176.600 0.122 0.000 0.981 260 E CA 0.244 56.683 56.400 0.064 0.000 0.830 260 E CB 0.144 29.887 29.700 0.072 0.000 0.775 260 E HN 0.169 nan 8.360 nan 0.000 0.470 261 I N 0.698 121.311 120.570 0.073 0.000 2.406 261 I HA -0.162 4.008 4.170 -0.001 0.000 0.249 261 I C 2.253 178.370 176.117 0.001 0.000 1.122 261 I CA 0.587 61.944 61.300 0.095 0.000 1.431 261 I CB -0.087 37.915 38.000 0.002 0.000 1.087 261 I HN -0.021 nan 8.210 nan 0.000 0.424 262 K N 0.861 121.157 120.400 -0.175 0.000 2.059 262 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 262 K C -0.456 175.757 176.600 -0.644 0.000 1.050 262 K CA 1.976 57.929 56.287 -0.556 0.000 0.927 262 K CB -1.326 30.841 32.500 -0.555 0.000 0.714 262 K HN 0.254 nan 8.250 nan 0.000 0.447 263 P HA -0.175 nan 4.420 nan 0.000 0.215 263 P C 0.838 178.039 177.300 -0.164 0.000 1.153 263 P CA 1.369 64.367 63.100 -0.170 0.000 0.853 263 P CB -0.026 31.539 31.700 -0.225 0.000 0.788 264 Y N -1.314 118.939 120.300 -0.079 0.000 2.200 264 Y HA -0.117 4.433 4.550 -0.001 0.000 0.290 264 Y C 2.273 178.146 175.900 -0.044 0.000 1.137 264 Y CA 0.716 58.794 58.100 -0.037 0.000 1.163 264 Y CB -1.318 37.119 38.460 -0.040 0.000 0.988 264 Y HN -0.133 nan 8.280 nan 0.000 0.518 265 L N -0.865 120.374 121.223 0.026 0.000 2.046 265 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 265 L C 1.886 178.782 176.870 0.043 0.000 1.077 265 L CA 1.758 56.578 54.840 -0.033 0.000 0.747 265 L CB -0.995 40.962 42.059 -0.170 0.000 0.896 265 L HN 0.074 nan 8.230 nan 0.000 0.432 266 F N -0.002 119.926 119.950 -0.038 0.000 2.186 266 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 266 F C 2.773 178.547 175.800 -0.043 0.000 1.090 266 F CA 1.316 59.229 58.000 -0.146 0.000 1.307 266 F CB -1.111 37.915 39.000 0.043 0.000 1.019 266 F HN 0.167 nan 8.300 nan 0.000 0.489 267 R N 0.521 121.141 120.500 0.200 0.000 2.081 267 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 267 R C 2.300 178.687 176.300 0.144 0.000 1.131 267 R CA 1.343 57.529 56.100 0.143 0.000 0.960 267 R CB -0.394 29.962 30.300 0.094 0.000 0.856 267 R HN 0.208 nan 8.270 nan 0.000 0.436 268 A N 0.893 123.802 122.820 0.147 0.000 1.930 268 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 268 A C 2.120 179.835 177.584 0.218 0.000 1.175 268 A CA 1.180 53.314 52.037 0.161 0.000 0.627 268 A CB -0.394 18.687 19.000 0.136 0.000 0.815 268 A HN 0.351 nan 8.150 nan 0.000 0.443 269 I N -0.479 120.211 120.570 0.201 0.000 2.226 269 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 269 I C 2.516 178.808 176.117 0.292 0.000 1.100 269 I CA 1.154 62.623 61.300 0.282 0.000 1.374 269 I CB -0.314 37.680 38.000 -0.011 0.000 1.057 269 I HN 0.289 nan 8.210 nan 0.000 0.413 270 E N 0.969 121.287 120.200 0.196 0.000 2.038 270 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 270 E C 2.052 178.792 176.600 0.233 0.000 1.000 270 E CA 1.428 57.953 56.400 0.209 0.000 0.803 270 E CB -0.322 29.474 29.700 0.161 0.000 0.750 270 E HN 0.552 nan 8.360 nan 0.000 0.448 271 E N 0.527 120.847 120.200 0.200 0.000 2.118 271 E HA -0.125 4.225 4.350 -0.001 0.000 0.195 271 E C 2.254 179.008 176.600 0.258 0.000 0.992 271 E CA 1.098 57.624 56.400 0.210 0.000 0.804 271 E CB -0.061 29.736 29.700 0.161 0.000 0.741 271 E HN 0.033 nan 8.360 nan 0.000 0.458 272 S N 0.143 116.001 115.700 0.264 0.000 2.356 272 S HA -0.157 4.313 4.470 -0.001 0.000 0.223 272 S C 1.752 176.392 174.600 0.066 0.000 1.032 272 S CA 1.025 59.367 58.200 0.237 0.000 1.005 272 S CB -0.328 63.145 63.200 0.454 0.000 0.867 272 S HN 0.313 nan 8.310 nan 0.000 0.449 273 Y N -0.180 120.123 120.300 0.004 0.000 2.352 273 Y HA -0.152 4.398 4.550 -0.001 0.000 0.292 273 Y C 2.249 178.152 175.900 0.006 0.000 1.136 273 Y CA 1.395 59.444 58.100 -0.085 0.000 1.227 273 Y CB -0.311 38.102 38.460 -0.079 0.000 0.991 273 Y HN 0.359 nan 8.280 nan 0.000 0.545 274 Y N 1.029 121.379 120.300 0.082 0.000 2.163 274 Y HA -0.199 4.350 4.550 -0.001 0.000 0.288 274 Y C 1.968 177.861 175.900 -0.012 0.000 1.136 274 Y CA 1.629 59.752 58.100 0.038 0.000 1.147 274 Y CB -0.336 38.153 38.460 0.048 0.000 0.987 274 Y HN -0.092 nan 8.280 nan 0.000 0.509 275 K N 0.039 120.389 120.400 -0.083 0.000 2.288 275 K HA -0.074 4.246 4.320 -0.001 0.000 0.201 275 K C 2.036 178.499 176.600 -0.227 0.000 1.048 275 K CA 0.971 57.144 56.287 -0.191 0.000 0.956 275 K CB -0.165 32.324 32.500 -0.019 0.000 0.746 275 K HN 0.374 nan 8.250 nan 0.000 0.461 276 L N 0.906 121.979 121.223 -0.250 0.000 2.083 276 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 276 L C 0.164 176.835 176.870 -0.332 0.000 1.083 276 L CA 0.656 55.276 54.840 -0.366 0.000 0.752 276 L CB -0.566 41.188 42.059 -0.508 0.000 0.899 276 L HN 0.331 nan 8.230 nan 0.000 0.433 277 D N 0.779 121.019 120.400 -0.266 0.000 3.359 277 D HA -0.253 4.387 4.640 -0.001 0.000 0.212 277 D C 0.694 176.884 176.300 -0.183 0.000 1.160 277 D CA 0.989 54.858 54.000 -0.217 0.000 1.008 277 D CB -0.301 40.355 40.800 -0.240 0.000 0.809 277 D HN 0.411 nan 8.370 nan 0.000 0.387 278 K N -0.829 119.487 120.400 -0.140 0.000 3.575 278 K HA -0.288 4.031 4.320 -0.001 0.000 0.272 278 K C 0.471 176.987 176.600 -0.140 0.000 1.019 278 K CA 1.418 57.638 56.287 -0.110 0.000 1.123 278 K CB -0.860 31.585 32.500 -0.091 0.000 1.364 278 K HN 0.519 nan 8.250 nan 0.000 0.482 279 R N 1.217 121.574 120.500 -0.238 0.000 2.442 279 R HA 0.299 4.639 4.340 -0.001 0.000 0.291 279 R C 0.069 176.224 176.300 -0.241 0.000 1.069 279 R CA 0.156 56.072 56.100 -0.307 0.000 1.022 279 R CB 0.354 30.264 30.300 -0.651 0.000 0.976 279 R HN 0.135 nan 8.270 nan 0.000 0.443 280 I N 6.073 126.596 120.570 -0.079 0.000 2.355 280 I HA 0.286 4.455 4.170 -0.001 0.000 0.288 280 I C -1.974 174.242 176.117 0.166 0.000 0.999 280 I CA -2.338 58.967 61.300 0.008 0.000 1.163 280 I CB 1.891 39.915 38.000 0.041 0.000 1.316 280 I HN 0.354 nan 8.210 nan 0.000 0.454 281 P HA 0.271 nan 4.420 nan 0.000 0.286 281 P C -0.591 176.846 177.300 0.228 0.000 1.261 281 P CA -0.567 62.734 63.100 0.334 0.000 0.821 281 P CB 1.881 33.822 31.700 0.401 0.000 1.013 282 K N 0.539 121.062 120.400 0.204 0.000 2.355 282 K HA 0.359 4.679 4.320 -0.001 0.000 0.198 282 K C 0.525 177.283 176.600 0.264 0.000 1.039 282 K CA 0.004 56.413 56.287 0.203 0.000 1.075 282 K CB 0.854 33.441 32.500 0.145 0.000 0.870 282 K HN 0.514 nan 8.250 nan 0.000 0.540 283 A N 1.545 124.499 122.820 0.223 0.000 2.386 283 A HA 0.670 4.990 4.320 -0.001 0.000 0.311 283 A C -1.312 176.374 177.584 0.171 0.000 1.068 283 A CA -0.665 51.476 52.037 0.174 0.000 0.743 283 A CB 1.140 20.195 19.000 0.092 0.000 1.258 283 A HN 0.220 nan 8.150 nan 0.000 0.429 284 I N 1.784 122.360 120.570 0.012 0.000 2.582 284 I HA 0.531 4.700 4.170 -0.001 0.000 0.292 284 I C -1.504 174.390 176.117 -0.372 0.000 1.066 284 I CA -0.458 60.747 61.300 -0.159 0.000 1.053 284 I CB 1.605 39.612 38.000 0.012 0.000 1.241 284 I HN 0.744 nan 8.210 nan 0.000 0.421 285 H N 6.292 125.239 119.070 -0.206 0.000 2.689 285 H HA 0.375 4.930 4.556 -0.001 0.000 0.346 285 H C -1.147 174.095 175.328 -0.144 0.000 1.037 285 H CA -0.508 55.465 56.048 -0.125 0.000 1.234 285 H CB 2.470 32.172 29.762 -0.099 0.000 1.572 285 H HN 0.264 nan 8.280 nan 0.000 0.524 286 V N 4.492 124.413 119.914 0.011 0.000 2.407 286 V HA 0.192 4.312 4.120 -0.001 0.000 0.278 286 V C 0.219 176.321 176.094 0.013 0.000 1.037 286 V CA -0.555 61.740 62.300 -0.008 0.000 0.900 286 V CB 1.567 33.387 31.823 -0.004 0.000 0.983 286 V HN 0.413 nan 8.190 nan 0.000 0.459 287 V N 4.144 124.058 119.914 -0.001 0.000 2.555 287 V HA 0.876 4.995 4.120 -0.001 0.000 0.302 287 V C 0.165 176.252 176.094 -0.011 0.000 1.038 287 V CA -0.477 61.821 62.300 -0.004 0.000 0.887 287 V CB 1.727 33.544 31.823 -0.010 0.000 0.991 287 V HN 0.989 nan 8.190 nan 0.000 0.434 288 A N 3.990 126.802 122.820 -0.014 0.000 2.386 288 A HA 0.879 5.199 4.320 -0.001 0.000 0.311 288 A C -1.099 176.472 177.584 -0.023 0.000 1.068 288 A CA -0.580 51.443 52.037 -0.022 0.000 0.743 288 A CB 1.948 20.935 19.000 -0.022 0.000 1.258 288 A HN 0.640 nan 8.150 nan 0.000 0.429 289 V N 2.755 122.651 119.914 -0.030 0.000 2.370 289 V HA 0.477 4.596 4.120 -0.001 0.000 0.283 289 V C 0.872 176.948 176.094 -0.030 0.000 1.023 289 V CA -0.048 62.236 62.300 -0.027 0.000 0.857 289 V CB 1.303 33.110 31.823 -0.027 0.000 0.985 289 V HN 1.126 nan 8.190 nan 0.000 0.443 290 T N 1.062 115.602 114.554 -0.023 0.000 2.754 290 T HA 0.180 4.530 4.350 -0.001 0.000 0.286 290 T C 1.244 175.932 174.700 -0.020 0.000 0.997 290 T CA 0.110 62.197 62.100 -0.022 0.000 0.982 290 T CB 0.725 69.584 68.868 -0.016 0.000 1.027 290 T HN 0.822 nan 8.240 nan 0.000 0.529 291 E N 0.543 120.733 120.200 -0.017 0.000 2.160 291 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 291 E C 0.808 177.404 176.600 -0.007 0.000 0.991 291 E CA 1.503 57.896 56.400 -0.012 0.000 0.810 291 E CB -0.496 29.199 29.700 -0.009 0.000 0.742 291 E HN 0.850 nan 8.360 nan 0.000 0.466 292 D N 0.969 121.364 120.400 -0.008 0.000 2.336 292 D HA 0.053 4.692 4.640 -0.001 0.000 0.228 292 D C 0.646 176.942 176.300 -0.006 0.000 1.120 292 D CA -0.193 53.804 54.000 -0.005 0.000 0.839 292 D CB -0.180 40.617 40.800 -0.006 0.000 0.932 292 D HN 0.313 nan 8.370 nan 0.000 0.509 293 L N -1.361 119.857 121.223 -0.009 0.000 4.291 293 L HA -0.215 4.125 4.340 -0.001 0.000 0.413 293 L C -0.139 176.724 176.870 -0.011 0.000 1.162 293 L CA 0.428 55.262 54.840 -0.010 0.000 0.961 293 L CB -1.574 40.481 42.059 -0.006 0.000 2.095 293 L HN 0.213 nan 8.230 nan 0.000 0.838 294 D N 0.659 121.052 120.400 -0.012 0.000 2.283 294 D HA 0.587 5.226 4.640 -0.001 0.000 0.248 294 D C 0.071 176.362 176.300 -0.015 0.000 1.072 294 D CA -0.185 53.807 54.000 -0.013 0.000 0.929 294 D CB 1.075 41.868 40.800 -0.012 0.000 1.182 294 D HN 0.155 nan 8.370 nan 0.000 0.433 295 I N 2.019 122.580 120.570 -0.016 0.000 2.377 295 I HA 0.310 4.480 4.170 -0.001 0.000 0.293 295 I C -0.401 175.707 176.117 -0.016 0.000 0.987 295 I CA -0.827 60.463 61.300 -0.017 0.000 1.185 295 I CB 1.708 39.696 38.000 -0.020 0.000 1.341 295 I HN -0.007 nan 8.210 nan 0.000 0.455 296 V N 4.636 124.541 119.914 -0.014 0.000 2.789 296 V HA 0.663 4.783 4.120 -0.001 0.000 0.311 296 V C -0.343 175.748 176.094 -0.006 0.000 1.073 296 V CA -0.445 61.849 62.300 -0.010 0.000 0.921 296 V CB 2.223 34.041 31.823 -0.009 0.000 1.009 296 V HN 0.896 nan 8.190 nan 0.000 0.426 297 S N 4.244 119.946 115.700 0.003 0.000 2.579 297 S HA 0.876 5.345 4.470 -0.001 0.000 0.272 297 S C -1.434 173.190 174.600 0.041 0.000 1.141 297 S CA -1.070 57.142 58.200 0.020 0.000 0.843 297 S CB 2.843 66.054 63.200 0.017 0.000 1.122 297 S HN 0.572 nan 8.310 nan 0.000 0.468 298 R N 0.391 120.927 120.500 0.060 0.000 2.564 298 R HA 0.775 5.115 4.340 -0.001 0.000 0.284 298 R C -0.180 176.151 176.300 0.052 0.000 1.031 298 R CA -0.319 55.812 56.100 0.052 0.000 0.904 298 R CB 1.645 31.957 30.300 0.019 0.000 1.199 298 R HN 1.111 nan 8.270 nan 0.000 0.443 299 G N 0.694 109.500 108.800 0.010 0.000 2.766 299 G HA2 0.745 4.704 3.960 -0.001 0.000 0.288 299 G HA3 0.745 4.704 3.960 -0.001 0.000 0.288 299 G C -1.474 173.257 174.900 -0.282 0.000 1.408 299 G CA -0.585 44.349 45.100 -0.276 0.000 0.852 299 G HN 0.363 nan 8.290 nan 0.000 0.487 300 R N -0.736 119.546 120.500 -0.364 0.000 2.594 300 R HA 0.557 4.896 4.340 -0.001 0.000 0.265 300 R C -1.500 174.681 176.300 -0.197 0.000 1.070 300 R CA -0.467 55.475 56.100 -0.263 0.000 0.909 300 R CB 1.969 32.099 30.300 -0.282 0.000 1.243 300 R HN 0.556 nan 8.270 nan 0.000 0.455 301 T N 4.131 118.572 114.554 -0.187 0.000 2.771 301 T HA 0.488 4.838 4.350 -0.001 0.000 0.281 301 T C -0.900 173.738 174.700 -0.103 0.000 0.982 301 T CA -0.144 61.933 62.100 -0.038 0.000 0.978 301 T CB 0.338 69.193 68.868 -0.022 0.000 0.930 301 T HN 0.225 nan 8.240 nan 0.000 0.447 302 F N 3.908 123.863 119.950 0.009 0.000 2.440 302 F HA 0.391 4.917 4.527 -0.001 0.000 0.328 302 F C -1.023 174.767 175.800 -0.018 0.000 1.070 302 F CA -2.287 55.725 58.000 0.022 0.000 1.011 302 F CB 1.133 40.175 39.000 0.070 0.000 1.226 302 F HN 0.355 nan 8.300 nan 0.000 0.491 303 P HA -0.049 nan 4.420 nan 0.000 0.229 303 P C -0.377 176.699 177.300 -0.373 0.000 1.160 303 P CA 1.427 64.444 63.100 -0.138 0.000 0.777 303 P CB 0.270 31.869 31.700 -0.168 0.000 0.814 304 H N -1.862 117.310 119.070 0.170 0.000 2.906 304 H HA 0.563 5.119 4.556 -0.000 0.000 0.337 304 H C 0.604 175.994 175.328 0.103 0.000 1.257 304 H CA -0.694 55.422 56.048 0.115 0.000 1.192 304 H CB 0.417 30.230 29.762 0.085 0.000 1.912 304 H HN -0.140 nan 8.280 nan 0.000 0.573 305 G N 0.246 109.174 108.800 0.214 0.000 2.559 305 G HA2 0.286 4.245 3.960 -0.001 0.000 0.235 305 G HA3 0.286 4.245 3.960 -0.001 0.000 0.235 305 G C -0.387 174.540 174.900 0.046 0.000 1.266 305 G CA -0.266 44.908 45.100 0.124 0.000 0.847 305 G HN 0.444 nan 8.290 nan 0.000 0.583 306 I N 1.504 122.087 120.570 0.022 0.000 2.321 306 I HA 0.188 4.358 4.170 -0.001 0.000 0.291 306 I C 0.849 176.994 176.117 0.048 0.000 0.998 306 I CA -0.487 60.774 61.300 -0.066 0.000 1.227 306 I CB 1.514 39.498 38.000 -0.027 0.000 1.368 306 I HN 0.550 nan 8.210 nan 0.000 0.466 307 S N 5.241 120.930 115.700 -0.020 0.000 2.603 307 S HA 0.185 4.654 4.470 -0.001 0.000 0.268 307 S C 1.079 175.613 174.600 -0.109 0.000 1.317 307 S CA -0.654 57.534 58.200 -0.020 0.000 1.012 307 S CB 1.653 64.819 63.200 -0.057 0.000 0.926 307 S HN 0.761 nan 8.310 nan 0.000 0.539 308 K N 0.813 121.022 120.400 -0.318 0.000 2.074 308 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 308 K C 1.582 178.061 176.600 -0.202 0.000 1.048 308 K CA 2.026 57.902 56.287 -0.684 0.000 0.926 308 K CB -0.322 31.778 32.500 -0.667 0.000 0.713 308 K HN 0.728 nan 8.250 nan 0.000 0.444 309 E N -0.205 119.898 120.200 -0.163 0.000 2.077 309 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 309 E C 1.942 178.532 176.600 -0.017 0.000 0.989 309 E CA 1.849 58.177 56.400 -0.120 0.000 0.800 309 E CB -0.373 29.242 29.700 -0.141 0.000 0.746 309 E HN 0.299 nan 8.360 nan 0.000 0.452 310 T N 0.345 114.878 114.554 -0.034 0.000 2.821 310 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 310 T C 1.904 176.636 174.700 0.054 0.000 1.046 310 T CA 1.118 63.205 62.100 -0.022 0.000 1.139 310 T CB -0.327 68.458 68.868 -0.139 0.000 0.871 310 T HN 0.288 nan 8.240 nan 0.000 0.454 311 A N 0.468 123.345 122.820 0.094 0.000 1.883 311 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 311 A C 2.010 179.729 177.584 0.225 0.000 1.186 311 A CA 1.495 53.681 52.037 0.247 0.000 0.624 311 A CB -1.105 18.096 19.000 0.333 0.000 0.822 311 A HN 0.558 nan 8.150 nan 0.000 0.444 312 Y N 1.146 121.473 120.300 0.045 0.000 2.070 312 Y HA -0.278 4.271 4.550 -0.001 0.000 0.280 312 Y C 3.300 179.282 175.900 0.137 0.000 1.148 312 Y CA 2.327 60.450 58.100 0.039 0.000 1.125 312 Y CB -0.309 38.012 38.460 -0.231 0.000 0.975 312 Y HN 0.513 nan 8.280 nan 0.000 0.492 313 S N -0.419 115.428 115.700 0.245 0.000 2.368 313 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 313 S C 1.882 176.600 174.600 0.196 0.000 1.030 313 S CA 1.473 59.790 58.200 0.195 0.000 0.999 313 S CB -0.442 62.834 63.200 0.128 0.000 0.844 313 S HN 0.466 nan 8.310 nan 0.000 0.459 314 E N 2.434 122.756 120.200 0.203 0.000 2.107 314 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 314 E C 2.164 178.872 176.600 0.180 0.000 0.982 314 E CA 1.541 58.074 56.400 0.223 0.000 0.809 314 E CB -0.609 29.287 29.700 0.327 0.000 0.756 314 E HN 0.723 nan 8.360 nan 0.000 0.459 315 S N -0.689 115.121 115.700 0.182 0.000 2.399 315 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 315 S C 2.092 176.765 174.600 0.121 0.000 1.022 315 S CA 1.251 59.532 58.200 0.134 0.000 0.983 315 S CB -0.649 62.637 63.200 0.143 0.000 0.803 315 S HN 0.131 nan 8.310 nan 0.000 0.480 316 V N 2.240 122.258 119.914 0.174 0.000 2.358 316 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 316 V C 2.674 178.824 176.094 0.094 0.000 1.047 316 V CA 2.055 64.438 62.300 0.139 0.000 1.035 316 V CB -0.666 31.282 31.823 0.207 0.000 0.658 316 V HN 0.517 nan 8.190 nan 0.000 0.452 317 K N -0.110 120.353 120.400 0.104 0.000 2.097 317 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 317 K C 2.086 178.718 176.600 0.054 0.000 1.049 317 K CA 1.252 57.585 56.287 0.076 0.000 0.933 317 K CB -0.280 32.272 32.500 0.085 0.000 0.717 317 K HN 0.347 nan 8.250 nan 0.000 0.442 318 L N 0.649 121.906 121.223 0.056 0.000 2.093 318 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 318 L C 2.377 179.261 176.870 0.023 0.000 1.085 318 L CA 0.424 55.283 54.840 0.032 0.000 0.755 318 L CB -0.360 41.716 42.059 0.028 0.000 0.904 318 L HN 0.175 nan 8.230 nan 0.000 0.435 319 L N -0.171 121.067 121.223 0.025 0.000 2.056 319 L HA -0.208 4.131 4.340 -0.001 0.000 0.207 319 L C 2.514 179.390 176.870 0.010 0.000 1.078 319 L CA 1.728 56.573 54.840 0.009 0.000 0.749 319 L CB -0.613 41.444 42.059 -0.005 0.000 0.901 319 L HN 0.245 nan 8.230 nan 0.000 0.433 320 Q N -0.476 119.336 119.800 0.020 0.000 2.124 320 Q HA -0.270 4.070 4.340 -0.001 0.000 0.202 320 Q C 2.232 178.241 176.000 0.015 0.000 0.977 320 Q CA 1.845 57.660 55.803 0.019 0.000 0.850 320 Q CB -0.273 28.482 28.738 0.029 0.000 0.901 320 Q HN 0.530 nan 8.270 nan 0.000 0.429 321 K N 1.077 121.486 120.400 0.016 0.000 2.057 321 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 321 K C 1.953 178.557 176.600 0.007 0.000 1.049 321 K CA 1.054 57.347 56.287 0.011 0.000 0.931 321 K CB -0.032 32.474 32.500 0.010 0.000 0.714 321 K HN 0.151 nan 8.250 nan 0.000 0.440 322 I N 1.097 121.670 120.570 0.006 0.000 2.226 322 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 322 I C 2.098 178.215 176.117 -0.000 0.000 1.100 322 I CA 1.132 62.433 61.300 0.002 0.000 1.374 322 I CB -0.183 37.816 38.000 -0.001 0.000 1.057 322 I HN 0.187 nan 8.210 nan 0.000 0.413 323 L N 0.144 121.368 121.223 0.001 0.000 2.201 323 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 323 L C 2.270 179.142 176.870 0.002 0.000 1.105 323 L CA 1.180 56.020 54.840 0.000 0.000 0.775 323 L CB -0.434 41.626 42.059 0.001 0.000 0.913 323 L HN 0.269 nan 8.230 nan 0.000 0.440 324 E N -0.165 120.037 120.200 0.004 0.000 2.230 324 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 324 E C 1.516 178.117 176.600 0.003 0.000 0.987 324 E CA 0.623 57.026 56.400 0.005 0.000 0.841 324 E CB 0.219 29.923 29.700 0.007 0.000 0.783 324 E HN 0.496 nan 8.360 nan 0.000 0.481 325 E N 0.169 120.370 120.200 0.002 0.000 2.476 325 E HA 0.017 4.367 4.350 -0.001 0.000 0.199 325 E C -0.245 176.354 176.600 -0.001 0.000 1.021 325 E CA -0.004 56.396 56.400 0.000 0.000 0.907 325 E CB 0.657 30.358 29.700 0.000 0.000 0.974 325 E HN -0.049 nan 8.360 nan 0.000 0.489 326 D N 0.248 120.647 120.400 -0.002 0.000 2.863 326 D HA 0.082 4.721 4.640 -0.001 0.000 0.245 326 D C -0.066 176.232 176.300 -0.003 0.000 1.211 326 D CA -0.205 53.792 54.000 -0.003 0.000 0.888 326 D CB 1.365 42.163 40.800 -0.005 0.000 1.483 326 D HN -0.109 nan 8.370 nan 0.000 0.533 327 E N 1.736 121.934 120.200 -0.003 0.000 2.489 327 E HA 0.069 4.419 4.350 -0.001 0.000 0.193 327 E C 0.325 176.923 176.600 -0.004 0.000 1.057 327 E CA 0.085 56.483 56.400 -0.003 0.000 0.866 327 E CB 0.716 30.415 29.700 -0.002 0.000 0.916 327 E HN 0.198 nan 8.360 nan 0.000 0.500 328 R N 1.591 122.088 120.500 -0.006 0.000 2.615 328 R HA 0.201 4.540 4.340 -0.001 0.000 0.270 328 R C 0.289 176.583 176.300 -0.009 0.000 1.081 328 R CA -0.034 56.062 56.100 -0.007 0.000 1.154 328 R CB 0.700 30.995 30.300 -0.009 0.000 1.063 328 R HN -0.084 nan 8.270 nan 0.000 0.519 329 K N 1.312 121.706 120.400 -0.011 0.000 2.126 329 K HA 0.287 4.606 4.320 -0.001 0.000 0.257 329 K C -0.014 176.573 176.600 -0.022 0.000 1.007 329 K CA -0.267 56.011 56.287 -0.014 0.000 0.928 329 K CB 0.726 33.218 32.500 -0.012 0.000 1.013 329 K HN 0.347 nan 8.250 nan 0.000 0.473 330 I N 1.916 122.467 120.570 -0.032 0.000 2.392 330 I HA 0.199 4.369 4.170 -0.001 0.000 0.295 330 I C 1.415 177.492 176.117 -0.066 0.000 0.985 330 I CA -0.297 60.976 61.300 -0.046 0.000 1.221 330 I CB 1.561 39.531 38.000 -0.050 0.000 1.366 330 I HN 0.692 nan 8.210 nan 0.000 0.467 331 R N 4.853 125.313 120.500 -0.068 0.000 2.142 331 R HA 0.288 4.628 4.340 -0.001 0.000 0.204 331 R C 0.241 176.468 176.300 -0.121 0.000 1.059 331 R CA 0.290 56.340 56.100 -0.082 0.000 1.055 331 R CB 0.610 30.881 30.300 -0.050 0.000 0.976 331 R HN 0.568 nan 8.270 nan 0.000 0.483 332 R N 0.081 120.522 120.500 -0.099 0.000 2.686 332 R HA 0.429 4.769 4.340 -0.001 0.000 0.283 332 R C -1.585 174.665 176.300 -0.083 0.000 0.978 332 R CA -0.830 55.209 56.100 -0.103 0.000 0.897 332 R CB 2.342 32.605 30.300 -0.061 0.000 1.192 332 R HN 0.016 nan 8.270 nan 0.000 0.457 333 I N 0.488 121.011 120.570 -0.079 0.000 2.619 333 I HA 0.735 4.904 4.170 -0.001 0.000 0.292 333 I C -0.741 175.375 176.117 -0.003 0.000 1.100 333 I CA -0.091 61.184 61.300 -0.042 0.000 1.043 333 I CB 2.312 40.284 38.000 -0.048 0.000 1.239 333 I HN 0.739 nan 8.210 nan 0.000 0.420 334 G N 4.651 113.453 108.800 0.003 0.000 2.663 334 G HA2 0.671 4.630 3.960 -0.001 0.000 0.299 334 G HA3 0.671 4.630 3.960 -0.001 0.000 0.299 334 G C -2.187 172.715 174.900 0.005 0.000 1.372 334 G CA -0.428 44.685 45.100 0.022 0.000 0.781 334 G HN 0.795 nan 8.290 nan 0.000 0.491 335 V N -0.782 119.135 119.914 0.004 0.000 3.049 335 V HA 0.947 5.067 4.120 -0.001 0.000 0.309 335 V C -1.197 174.829 176.094 -0.114 0.000 1.148 335 V CA -1.001 61.246 62.300 -0.089 0.000 0.990 335 V CB 2.281 34.038 31.823 -0.111 0.000 1.039 335 V HN 1.059 nan 8.190 nan 0.000 0.430 336 R N 3.380 123.728 120.500 -0.254 0.000 2.564 336 R HA 0.644 4.984 4.340 -0.001 0.000 0.284 336 R C -2.212 173.908 176.300 -0.299 0.000 1.031 336 R CA -0.380 55.637 56.100 -0.139 0.000 0.904 336 R CB 1.716 32.002 30.300 -0.023 0.000 1.199 336 R HN 0.596 nan 8.270 nan 0.000 0.443 337 F N 2.163 122.203 119.950 0.150 0.000 2.480 337 F HA 0.609 5.136 4.527 -0.000 0.000 0.329 337 F C 0.408 176.265 175.800 0.095 0.000 1.091 337 F CA -0.115 57.980 58.000 0.158 0.000 0.972 337 F CB 2.305 41.398 39.000 0.155 0.000 1.150 337 F HN 0.691 nan 8.300 nan 0.000 0.467 338 S N 0.145 115.904 115.700 0.099 0.000 2.790 338 S HA 0.592 5.062 4.470 -0.001 0.000 0.292 338 S C -1.090 173.253 174.600 -0.429 0.000 1.197 338 S CA -1.363 56.587 58.200 -0.416 0.000 0.851 338 S CB 1.489 64.559 63.200 -0.217 0.000 1.217 338 S HN 0.594 nan 8.310 nan 0.000 0.526 339 K N 0.428 120.514 120.400 -0.524 0.000 3.619 339 K HA -0.128 4.191 4.320 -0.001 0.000 0.275 339 K C -1.287 175.244 176.600 -0.115 0.000 0.993 339 K CA 0.279 56.422 56.287 -0.239 0.000 0.787 339 K CB -1.925 30.538 32.500 -0.061 0.000 1.431 339 K HN 0.410 nan 8.250 nan 0.000 0.451 340 F N 1.065 121.045 119.950 0.051 0.000 2.471 340 F HA 0.248 4.774 4.527 -0.001 0.000 0.353 340 F C 1.791 177.608 175.800 0.028 0.000 1.113 340 F CA -0.975 57.044 58.000 0.031 0.000 1.262 340 F CB 0.225 39.233 39.000 0.014 0.000 1.146 340 F HN 0.059 nan 8.300 nan 0.000 0.578 341 I N 0.000 120.705 120.570 0.225 0.000 2.984 341 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 341 I CA 0.000 61.379 61.300 0.132 0.000 1.566 341 I CB 0.000 38.063 38.000 0.105 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494