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 1olm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSGRVGDLSP RQKEALAKFR ENVQDVLPAL PNPDDYFLLR WLRARSFDLQ DATA SEQUENCE KSEAMLRKHV EFRKQKDIDN IISWQPPEVI QQYLSGGMCG YDLDGCPVWY DATA SEQUENCE DIIGPLDAKG LLFSASKQDL LRTKMRECEL LLQECAHQTT KLGRKVETIT DATA SEQUENCE IIYDCEGLGL KHLWKPAVEA YGEFLCMFEE NYPETLKRLF VVKAPKLFPV DATA SEQUENCE AYNLIKPFLS EDTRKKIMVL GANWKEVLLK HISPDQVPVE YGGTMTDPDG DATA SEQUENCE NPKCKSKINY GGDIPRKYYV RDQVKQQYEH SVQISRGSSH QVEYEILFPG DATA SEQUENCE CVLRWQFMSD GADVGFGIFL KKKMGERQRA GEMTEVLPNQ RYNSHLVPED DATA SEQUENCE GTLTCSDPGI YVLRFDNTYS FIHAKKVNFT VEVLLPDKAS EEKMKQL 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 S N -0.992 114.685 115.700 -0.039 0.000 2.593 2 S HA 0.283 4.754 4.470 0.002 0.000 0.217 2 S C 1.191 175.801 174.600 0.017 0.000 0.966 2 S CA 0.482 58.674 58.200 -0.013 0.000 0.914 2 S CB 0.051 63.253 63.200 0.003 0.000 0.776 2 S HN 1.483 nan 8.310 nan 0.000 0.523 3 G N 1.532 110.326 108.800 -0.010 0.000 2.198 3 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 3 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 3 G C -0.047 174.958 174.900 0.174 0.000 1.025 3 G CA 0.030 45.197 45.100 0.111 0.000 0.769 3 G HN 0.600 nan 8.290 nan 0.000 0.507 4 R N -1.061 119.485 120.500 0.077 0.000 2.778 4 R HA 0.590 4.931 4.340 0.002 0.000 0.277 4 R C 0.482 176.798 176.300 0.027 0.000 0.977 4 R CA -1.042 55.095 56.100 0.062 0.000 0.950 4 R CB 1.840 32.175 30.300 0.059 0.000 1.165 4 R HN 0.087 nan 8.270 nan 0.000 0.474 5 V N 2.101 122.005 119.914 -0.017 0.000 2.625 5 V HA 0.010 4.130 4.120 0.002 0.000 0.305 5 V C 1.450 177.544 176.094 -0.000 0.000 1.055 5 V CA 2.012 64.260 62.300 -0.086 0.000 1.209 5 V CB 0.408 32.034 31.823 -0.329 0.000 0.877 5 V HN 1.163 nan 8.190 nan 0.000 0.489 6 G N 3.840 112.635 108.800 -0.008 0.000 2.195 6 G HA2 -0.210 3.751 3.960 0.002 0.000 0.246 6 G HA3 -0.210 3.751 3.960 0.002 0.000 0.246 6 G C 0.045 174.948 174.900 0.006 0.000 0.984 6 G CA 0.276 45.383 45.100 0.012 0.000 0.633 6 G HN 0.879 nan 8.290 nan 0.000 0.525 7 D N 0.046 120.445 120.400 -0.001 0.000 3.285 7 D HA 0.363 5.004 4.640 0.002 0.000 0.273 7 D C 0.047 176.330 176.300 -0.028 0.000 1.295 7 D CA -0.337 53.656 54.000 -0.011 0.000 0.762 7 D CB -0.326 40.472 40.800 -0.003 0.000 1.379 7 D HN 0.312 nan 8.370 nan 0.000 0.612 8 L N 1.343 122.545 121.223 -0.035 0.000 2.295 8 L HA 0.495 4.836 4.340 0.002 0.000 0.285 8 L C 0.986 177.807 176.870 -0.082 0.000 1.035 8 L CA -0.868 53.934 54.840 -0.064 0.000 0.806 8 L CB 1.716 43.755 42.059 -0.033 0.000 1.214 8 L HN 0.199 nan 8.230 nan 0.000 0.426 9 S N 2.307 117.928 115.700 -0.132 0.000 2.589 9 S HA 0.230 4.701 4.470 0.002 0.000 0.265 9 S C -1.925 172.615 174.600 -0.099 0.000 1.342 9 S CA -0.990 57.140 58.200 -0.117 0.000 1.005 9 S CB 0.802 63.913 63.200 -0.148 0.000 0.909 9 S HN 0.421 nan 8.310 nan 0.000 0.555 10 P HA -0.100 nan 4.420 nan 0.000 0.216 10 P C 1.646 178.914 177.300 -0.054 0.000 1.150 10 P CA 1.134 64.204 63.100 -0.049 0.000 0.837 10 P CB -0.013 31.665 31.700 -0.038 0.000 0.786 11 R N 0.179 120.632 120.500 -0.078 0.000 2.081 11 R HA -0.175 4.166 4.340 0.002 0.000 0.235 11 R C 2.184 178.425 176.300 -0.098 0.000 1.131 11 R CA 1.683 57.736 56.100 -0.079 0.000 0.960 11 R CB -0.562 29.678 30.300 -0.098 0.000 0.856 11 R HN 0.193 nan 8.270 nan 0.000 0.436 12 Q N 0.072 119.752 119.800 -0.200 0.000 2.083 12 Q HA -0.107 4.234 4.340 0.002 0.000 0.198 12 Q C 1.993 178.002 176.000 0.015 0.000 0.969 12 Q CA 1.666 57.307 55.803 -0.269 0.000 0.838 12 Q CB 0.073 28.440 28.738 -0.619 0.000 0.900 12 Q HN 0.339 nan 8.270 nan 0.000 0.436 13 K N 0.748 121.144 120.400 -0.006 0.000 2.147 13 K HA -0.195 4.126 4.320 0.002 0.000 0.205 13 K C 1.966 178.600 176.600 0.057 0.000 1.049 13 K CA 1.150 57.459 56.287 0.037 0.000 0.936 13 K CB -0.009 32.495 32.500 0.008 0.000 0.722 13 K HN 0.246 nan 8.250 nan 0.000 0.446 14 E N 0.790 121.014 120.200 0.039 0.000 2.046 14 E HA -0.153 4.198 4.350 0.002 0.000 0.190 14 E C 2.051 178.702 176.600 0.085 0.000 0.982 14 E CA 0.862 57.291 56.400 0.047 0.000 0.800 14 E CB -0.025 29.689 29.700 0.023 0.000 0.756 14 E HN 0.294 nan 8.360 nan 0.000 0.449 15 A N 1.308 124.196 122.820 0.113 0.000 1.917 15 A HA -0.209 4.112 4.320 0.002 0.000 0.219 15 A C 2.150 179.860 177.584 0.209 0.000 1.182 15 A CA 1.540 53.681 52.037 0.174 0.000 0.633 15 A CB -0.708 18.462 19.000 0.283 0.000 0.819 15 A HN 0.395 nan 8.150 nan 0.000 0.448 16 L N -0.415 120.942 121.223 0.224 0.000 2.093 16 L HA 0.016 4.357 4.340 0.002 0.000 0.208 16 L C 2.571 179.554 176.870 0.189 0.000 1.085 16 L CA 2.183 57.160 54.840 0.228 0.000 0.755 16 L CB -0.880 41.298 42.059 0.198 0.000 0.904 16 L HN 0.317 nan 8.230 nan 0.000 0.435 17 A N -0.235 122.662 122.820 0.129 0.000 1.902 17 A HA -0.255 4.066 4.320 0.002 0.000 0.217 17 A C 2.425 180.063 177.584 0.089 0.000 1.181 17 A CA 1.981 54.070 52.037 0.088 0.000 0.623 17 A CB -0.570 18.466 19.000 0.059 0.000 0.818 17 A HN 0.537 nan 8.150 nan 0.000 0.443 18 K N -1.869 118.599 120.400 0.113 0.000 2.243 18 K HA 0.002 4.323 4.320 0.002 0.000 0.201 18 K C 1.624 178.309 176.600 0.143 0.000 1.051 18 K CA 0.927 57.274 56.287 0.101 0.000 0.970 18 K CB -0.329 32.226 32.500 0.092 0.000 0.755 18 K HN 0.278 nan 8.250 nan 0.000 0.465 19 F N 2.052 122.011 119.950 0.015 0.000 2.102 19 F HA -0.047 4.481 4.527 0.002 0.000 0.298 19 F C 2.262 178.060 175.800 -0.003 0.000 1.105 19 F CA 1.507 59.506 58.000 -0.002 0.000 1.239 19 F CB -0.348 38.646 39.000 -0.009 0.000 0.991 19 F HN -0.027 nan 8.300 nan 0.000 0.474 20 R N 0.374 120.834 120.500 -0.068 0.000 2.073 20 R HA -0.218 4.123 4.340 0.002 0.000 0.234 20 R C 2.345 178.562 176.300 -0.139 0.000 1.134 20 R CA 1.943 57.946 56.100 -0.161 0.000 0.952 20 R CB -0.575 29.707 30.300 -0.029 0.000 0.850 20 R HN 0.436 nan 8.270 nan 0.000 0.433 21 E N 0.049 120.213 120.200 -0.060 0.000 2.070 21 E HA -0.244 4.107 4.350 0.002 0.000 0.197 21 E C 1.645 178.201 176.600 -0.074 0.000 1.004 21 E CA 1.796 58.167 56.400 -0.048 0.000 0.805 21 E CB -0.023 29.672 29.700 -0.009 0.000 0.744 21 E HN 0.317 nan 8.360 nan 0.000 0.451 22 N N -0.318 118.338 118.700 -0.075 0.000 2.244 22 N HA -0.123 4.618 4.740 0.002 0.000 0.183 22 N C 1.349 176.777 175.510 -0.138 0.000 1.016 22 N CA 1.402 54.413 53.050 -0.064 0.000 0.866 22 N CB 0.320 38.820 38.487 0.021 0.000 0.980 22 N HN 0.249 nan 8.380 nan 0.000 0.430 23 V N -2.070 117.679 119.914 -0.275 0.000 3.214 23 V HA 0.267 4.388 4.120 0.002 0.000 0.330 23 V C 1.662 177.621 176.094 -0.226 0.000 1.403 23 V CA -0.174 61.947 62.300 -0.297 0.000 1.143 23 V CB 0.549 32.065 31.823 -0.512 0.000 1.098 23 V HN -0.165 nan 8.190 nan 0.000 0.463 24 Q N 3.699 123.399 119.800 -0.167 0.000 2.045 24 Q HA -0.287 4.054 4.340 0.002 0.000 0.215 24 Q C 1.679 177.619 176.000 -0.101 0.000 1.026 24 Q CA 2.886 58.621 55.803 -0.114 0.000 0.885 24 Q CB -0.664 28.026 28.738 -0.080 0.000 0.984 24 Q HN 0.986 nan 8.270 nan 0.000 0.414 25 D N -1.011 119.334 120.400 -0.092 0.000 2.348 25 D HA -0.050 4.591 4.640 0.002 0.000 0.248 25 D C 0.906 177.159 176.300 -0.080 0.000 1.142 25 D CA 0.239 54.195 54.000 -0.074 0.000 0.904 25 D CB 0.085 40.848 40.800 -0.061 0.000 0.901 25 D HN 0.188 nan 8.370 nan 0.000 0.523 26 V N -0.113 119.742 119.914 -0.098 0.000 3.392 26 V HA 0.126 4.247 4.120 0.002 0.000 0.294 26 V C 1.730 177.764 176.094 -0.099 0.000 1.561 26 V CA -0.164 62.077 62.300 -0.099 0.000 1.056 26 V CB 0.287 32.041 31.823 -0.114 0.000 0.882 26 V HN 0.139 nan 8.190 nan 0.000 0.440 27 L N 0.594 121.757 121.223 -0.101 0.000 2.102 27 L HA 0.057 4.398 4.340 0.002 0.000 0.202 27 L C -0.219 176.598 176.870 -0.089 0.000 1.076 27 L CA 1.358 56.141 54.840 -0.097 0.000 0.761 27 L CB -1.602 40.400 42.059 -0.096 0.000 0.921 27 L HN 0.297 nan 8.230 nan 0.000 0.444 28 P HA -0.229 nan 4.420 nan 0.000 0.218 28 P C 0.849 178.108 177.300 -0.069 0.000 1.150 28 P CA 1.757 64.818 63.100 -0.065 0.000 0.841 28 P CB 0.000 31.668 31.700 -0.053 0.000 0.784 29 A N -2.042 120.734 122.820 -0.074 0.000 2.370 29 A HA 0.217 4.538 4.320 0.002 0.000 0.238 29 A C 0.550 178.085 177.584 -0.081 0.000 1.289 29 A CA 0.001 51.996 52.037 -0.070 0.000 0.885 29 A CB -0.739 18.221 19.000 -0.067 0.000 0.961 29 A HN 0.121 nan 8.150 nan 0.000 0.499 30 L N 1.163 122.320 121.223 -0.110 0.000 2.325 30 L HA 0.380 4.721 4.340 0.002 0.000 0.278 30 L C -2.123 174.628 176.870 -0.198 0.000 1.023 30 L CA -2.419 52.327 54.840 -0.156 0.000 0.811 30 L CB 1.773 43.694 42.059 -0.231 0.000 1.249 30 L HN 0.051 nan 8.230 nan 0.000 0.431 31 P HA -0.077 nan 4.420 nan 0.000 0.256 31 P C -0.405 176.713 177.300 -0.303 0.000 1.189 31 P CA 0.149 63.153 63.100 -0.160 0.000 0.808 31 P CB 0.121 31.789 31.700 -0.054 0.000 0.793 32 N N 3.895 122.476 118.700 -0.198 0.000 2.676 32 N HA -0.158 4.583 4.740 0.002 0.000 0.290 32 N C -1.844 173.495 175.510 -0.285 0.000 1.109 32 N CA 0.080 53.033 53.050 -0.162 0.000 0.779 32 N CB -0.614 37.839 38.487 -0.058 0.000 0.947 32 N HN 0.319 nan 8.380 nan 0.000 0.566 33 P HA 0.121 nan 4.420 nan 0.000 0.218 33 P C -0.474 176.871 177.300 0.075 0.000 1.793 33 P CA -0.307 62.632 63.100 -0.268 0.000 0.941 33 P CB -0.401 31.172 31.700 -0.213 0.000 1.919 34 D N -0.387 120.103 120.400 0.150 0.000 2.398 34 D HA -0.003 4.638 4.640 0.002 0.000 0.264 34 D C 0.756 177.200 176.300 0.239 0.000 1.263 34 D CA -0.220 53.894 54.000 0.189 0.000 1.037 34 D CB 0.096 41.034 40.800 0.230 0.000 1.101 34 D HN -0.156 nan 8.370 nan 0.000 0.551 35 D N -1.534 118.944 120.400 0.130 0.000 2.144 35 D HA -0.119 4.522 4.640 0.002 0.000 0.200 35 D C 1.942 178.267 176.300 0.042 0.000 0.978 35 D CA 1.055 55.081 54.000 0.043 0.000 0.833 35 D CB -0.493 40.250 40.800 -0.094 0.000 0.961 35 D HN 0.425 nan 8.370 nan 0.000 0.470 36 Y N -0.109 120.273 120.300 0.136 0.000 2.128 36 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 36 Y C 2.255 178.229 175.900 0.123 0.000 1.154 36 Y CA 0.869 59.032 58.100 0.106 0.000 1.149 36 Y CB -0.688 37.828 38.460 0.094 0.000 0.976 36 Y HN -0.048 nan 8.280 nan 0.000 0.505 37 F N 0.399 120.489 119.950 0.234 0.000 2.069 37 F HA -0.251 4.277 4.527 0.002 0.000 0.298 37 F C 2.029 177.994 175.800 0.275 0.000 1.113 37 F CA 1.578 59.699 58.000 0.202 0.000 1.214 37 F CB -0.611 38.520 39.000 0.217 0.000 0.978 37 F HN -0.068 nan 8.300 nan 0.000 0.474 38 L N -0.240 121.200 121.223 0.362 0.000 2.083 38 L HA -0.225 4.116 4.340 0.002 0.000 0.209 38 L C 2.414 179.407 176.870 0.205 0.000 1.083 38 L CA 1.099 56.172 54.840 0.389 0.000 0.752 38 L CB -0.697 41.597 42.059 0.391 0.000 0.899 38 L HN 0.263 nan 8.230 nan 0.000 0.433 39 L N -0.885 120.366 121.223 0.047 0.000 2.291 39 L HA -0.127 4.214 4.340 0.002 0.000 0.214 39 L C 2.727 179.452 176.870 -0.242 0.000 1.120 39 L CA 0.658 55.436 54.840 -0.103 0.000 0.799 39 L CB -0.369 41.680 42.059 -0.017 0.000 0.925 39 L HN 0.201 nan 8.230 nan 0.000 0.446 40 R N -0.703 119.608 120.500 -0.316 0.000 2.096 40 R HA -0.183 4.158 4.340 0.002 0.000 0.235 40 R C 2.068 177.960 176.300 -0.680 0.000 1.127 40 R CA 1.920 57.691 56.100 -0.548 0.000 0.968 40 R CB -0.336 29.499 30.300 -0.774 0.000 0.861 40 R HN 0.399 nan 8.270 nan 0.000 0.440 41 W N 0.709 121.764 121.300 -0.409 0.000 2.418 41 W HA -0.008 4.653 4.660 0.002 0.000 0.292 41 W C 1.972 178.173 176.519 -0.529 0.000 1.213 41 W CA 0.220 57.318 57.345 -0.410 0.000 1.283 41 W CB -0.402 28.884 29.460 -0.291 0.000 1.119 41 W HN -0.013 nan 8.180 nan 0.000 0.542 42 L N 0.152 121.071 121.223 -0.508 0.000 2.056 42 L HA -0.150 4.191 4.340 0.002 0.000 0.207 42 L C 2.650 179.005 176.870 -0.859 0.000 1.078 42 L CA 1.362 55.644 54.840 -0.931 0.000 0.749 42 L CB -0.665 40.570 42.059 -1.373 0.000 0.901 42 L HN -0.047 nan 8.230 nan 0.000 0.433 43 R N -0.237 119.907 120.500 -0.594 0.000 2.092 43 R HA -0.088 4.253 4.340 0.002 0.000 0.231 43 R C 2.313 178.486 176.300 -0.211 0.000 1.119 43 R CA 1.191 57.133 56.100 -0.263 0.000 0.970 43 R CB -0.406 29.807 30.300 -0.145 0.000 0.864 43 R HN 0.324 nan 8.270 nan 0.000 0.440 44 A N 0.737 123.393 122.820 -0.274 0.000 2.125 44 A HA -0.083 4.237 4.320 0.002 0.000 0.219 44 A C 1.398 178.883 177.584 -0.165 0.000 1.156 44 A CA 1.125 53.025 52.037 -0.229 0.000 0.671 44 A CB 0.100 18.925 19.000 -0.291 0.000 0.794 44 A HN 0.060 nan 8.150 nan 0.000 0.459 45 R N -0.786 119.608 120.500 -0.177 0.000 2.659 45 R HA 0.222 4.563 4.340 0.002 0.000 0.418 45 R C 0.144 176.386 176.300 -0.096 0.000 1.076 45 R CA 0.473 56.494 56.100 -0.131 0.000 1.093 45 R CB -0.614 29.601 30.300 -0.141 0.000 1.400 45 R HN 0.377 nan 8.270 nan 0.000 0.583 46 S N 0.944 116.614 115.700 -0.049 0.000 3.425 46 S HA -0.228 4.243 4.470 0.002 0.000 0.377 46 S C 0.165 174.884 174.600 0.198 0.000 0.989 46 S CA 1.027 59.280 58.200 0.090 0.000 1.183 46 S CB -1.538 61.693 63.200 0.051 0.000 0.908 46 S HN 0.586 nan 8.310 nan 0.000 0.472 47 F N -1.185 118.684 119.950 -0.134 0.000 2.953 47 F HA -0.207 4.321 4.527 0.002 0.000 0.292 47 F C 0.749 176.472 175.800 -0.129 0.000 0.747 47 F CA 0.962 58.873 58.000 -0.147 0.000 1.222 47 F CB -1.344 37.593 39.000 -0.106 0.000 1.457 47 F HN 0.540 nan 8.300 nan 0.000 0.383 48 D N 1.846 122.237 120.400 -0.016 0.000 2.363 48 D HA 0.091 4.732 4.640 0.002 0.000 0.263 48 D C 1.295 177.532 176.300 -0.104 0.000 1.258 48 D CA 0.075 54.050 54.000 -0.041 0.000 0.907 48 D CB 0.525 41.300 40.800 -0.040 0.000 1.107 48 D HN 0.344 nan 8.370 nan 0.000 0.495 49 L N 3.359 124.546 121.223 -0.060 0.000 2.093 49 L HA -0.200 4.141 4.340 0.002 0.000 0.208 49 L C 2.617 179.486 176.870 -0.001 0.000 1.085 49 L CA 0.940 55.751 54.840 -0.048 0.000 0.755 49 L CB -0.280 41.809 42.059 0.048 0.000 0.904 49 L HN 0.545 nan 8.230 nan 0.000 0.435 50 Q N 0.549 120.348 119.800 -0.001 0.000 1.975 50 Q HA -0.259 4.082 4.340 0.002 0.000 0.205 50 Q C 2.218 178.212 176.000 -0.010 0.000 0.990 50 Q CA 1.986 57.791 55.803 0.005 0.000 0.845 50 Q CB 0.084 28.821 28.738 -0.002 0.000 0.913 50 Q HN 0.351 nan 8.270 nan 0.000 0.420 51 K N -0.412 119.967 120.400 -0.035 0.000 2.097 51 K HA -0.072 4.249 4.320 0.002 0.000 0.206 51 K C 2.273 178.838 176.600 -0.058 0.000 1.049 51 K CA 1.397 57.658 56.287 -0.043 0.000 0.933 51 K CB -0.034 32.435 32.500 -0.052 0.000 0.717 51 K HN 0.067 nan 8.250 nan 0.000 0.442 52 S N 1.130 116.756 115.700 -0.124 0.000 2.368 52 S HA -0.201 4.270 4.470 0.002 0.000 0.225 52 S C 1.967 176.568 174.600 0.003 0.000 1.030 52 S CA 1.357 59.433 58.200 -0.207 0.000 0.999 52 S CB -0.134 62.683 63.200 -0.638 0.000 0.844 52 S HN 0.380 nan 8.310 nan 0.000 0.459 53 E N 1.146 121.437 120.200 0.151 0.000 2.072 53 E HA -0.092 4.259 4.350 0.002 0.000 0.191 53 E C 2.167 178.794 176.600 0.044 0.000 0.985 53 E CA 0.851 57.396 56.400 0.242 0.000 0.801 53 E CB -0.251 29.569 29.700 0.201 0.000 0.750 53 E HN 0.455 nan 8.360 nan 0.000 0.452 54 A N 1.415 124.244 122.820 0.014 0.000 1.883 54 A HA -0.245 4.076 4.320 0.002 0.000 0.217 54 A C 2.248 179.811 177.584 -0.034 0.000 1.186 54 A CA 1.834 53.862 52.037 -0.016 0.000 0.624 54 A CB -0.682 18.309 19.000 -0.014 0.000 0.822 54 A HN 0.465 nan 8.150 nan 0.000 0.444 55 M N -1.155 118.430 119.600 -0.024 0.000 2.080 55 M HA -0.161 4.319 4.480 0.002 0.000 0.260 55 M C 2.117 178.326 176.300 -0.152 0.000 1.068 55 M CA 2.201 57.494 55.300 -0.011 0.000 1.109 55 M CB -0.202 32.453 32.600 0.091 0.000 1.342 55 M HN 0.439 nan 8.290 nan 0.000 0.405 56 L N 0.346 121.372 121.223 -0.328 0.000 2.056 56 L HA -0.138 4.203 4.340 0.002 0.000 0.207 56 L C 2.289 178.949 176.870 -0.350 0.000 1.078 56 L CA 1.798 56.196 54.840 -0.738 0.000 0.749 56 L CB -0.616 41.000 42.059 -0.738 0.000 0.901 56 L HN 0.222 nan 8.230 nan 0.000 0.433 57 R N -0.358 120.027 120.500 -0.192 0.000 2.096 57 R HA -0.211 4.130 4.340 0.002 0.000 0.235 57 R C 2.360 178.612 176.300 -0.081 0.000 1.127 57 R CA 1.739 57.767 56.100 -0.120 0.000 0.968 57 R CB -0.337 29.913 30.300 -0.082 0.000 0.861 57 R HN 0.342 nan 8.270 nan 0.000 0.440 58 K N -0.212 120.153 120.400 -0.059 0.000 2.057 58 K HA -0.244 4.077 4.320 0.002 0.000 0.207 58 K C 2.073 178.691 176.600 0.031 0.000 1.049 58 K CA 1.826 58.106 56.287 -0.011 0.000 0.931 58 K CB -0.159 32.338 32.500 -0.006 0.000 0.714 58 K HN 0.200 nan 8.250 nan 0.000 0.440 59 H N -0.139 118.864 119.070 -0.112 0.000 2.353 59 H HA -0.063 4.494 4.556 0.002 0.000 0.300 59 H C 1.680 177.029 175.328 0.035 0.000 1.090 59 H CA 1.820 57.834 56.048 -0.057 0.000 1.327 59 H CB -0.238 29.393 29.762 -0.218 0.000 1.383 59 H HN 0.004 nan 8.280 nan 0.000 0.508 60 V N 0.720 120.534 119.914 -0.166 0.000 2.252 60 V HA -0.276 3.845 4.120 0.002 0.000 0.249 60 V C 2.513 178.531 176.094 -0.127 0.000 1.056 60 V CA 2.323 64.518 62.300 -0.176 0.000 1.022 60 V CB -0.629 31.120 31.823 -0.123 0.000 0.641 60 V HN 0.448 nan 8.190 nan 0.000 0.445 61 E N 0.027 120.186 120.200 -0.068 0.000 2.070 61 E HA -0.286 4.065 4.350 0.002 0.000 0.197 61 E C 1.909 178.491 176.600 -0.030 0.000 1.004 61 E CA 2.040 58.415 56.400 -0.042 0.000 0.805 61 E CB -0.552 29.140 29.700 -0.013 0.000 0.744 61 E HN 0.586 nan 8.360 nan 0.000 0.451 62 F N 0.954 120.818 119.950 -0.144 0.000 2.134 62 F HA -0.146 4.382 4.527 0.002 0.000 0.299 62 F C 2.122 177.826 175.800 -0.160 0.000 1.097 62 F CA 1.790 59.714 58.000 -0.126 0.000 1.264 62 F CB -0.118 38.831 39.000 -0.086 0.000 1.001 62 F HN -0.066 nan 8.300 nan 0.000 0.479 63 R N 0.520 120.875 120.500 -0.242 0.000 2.096 63 R HA -0.173 4.168 4.340 0.002 0.000 0.235 63 R C 2.372 178.504 176.300 -0.281 0.000 1.127 63 R CA 1.721 57.633 56.100 -0.313 0.000 0.968 63 R CB -0.515 29.635 30.300 -0.249 0.000 0.861 63 R HN 0.398 nan 8.270 nan 0.000 0.440 64 K N 0.741 121.012 120.400 -0.214 0.000 2.021 64 K HA -0.126 4.195 4.320 0.002 0.000 0.205 64 K C 1.971 178.462 176.600 -0.181 0.000 1.047 64 K CA 0.971 57.160 56.287 -0.163 0.000 0.943 64 K CB 0.077 32.507 32.500 -0.117 0.000 0.725 64 K HN -0.035 nan 8.250 nan 0.000 0.439 65 Q N 0.997 120.680 119.800 -0.194 0.000 2.096 65 Q HA -0.140 4.201 4.340 0.002 0.000 0.208 65 Q C 1.455 177.302 176.000 -0.255 0.000 0.993 65 Q CA 1.577 57.267 55.803 -0.189 0.000 0.862 65 Q CB -0.071 28.572 28.738 -0.157 0.000 0.915 65 Q HN 0.381 nan 8.270 nan 0.000 0.416 66 K N 0.848 121.002 120.400 -0.410 0.000 2.410 66 K HA 0.034 4.355 4.320 0.002 0.000 0.200 66 K C -0.224 176.170 176.600 -0.344 0.000 1.023 66 K CA -0.054 55.965 56.287 -0.447 0.000 1.149 66 K CB 0.327 32.385 32.500 -0.737 0.000 0.859 66 K HN 0.064 nan 8.250 nan 0.000 0.514 67 D N 1.608 121.853 120.400 -0.257 0.000 2.740 67 D HA -0.183 4.458 4.640 0.002 0.000 0.231 67 D C 0.715 176.930 176.300 -0.143 0.000 1.194 67 D CA 0.104 54.005 54.000 -0.166 0.000 0.673 67 D CB -0.704 40.024 40.800 -0.120 0.000 0.995 67 D HN 0.103 nan 8.370 nan 0.000 0.411 68 I N 0.443 120.917 120.570 -0.161 0.000 2.493 68 I HA -0.156 4.015 4.170 0.002 0.000 0.254 68 I C 1.795 177.915 176.117 0.005 0.000 1.160 68 I CA 0.983 62.242 61.300 -0.068 0.000 1.445 68 I CB -0.452 37.533 38.000 -0.024 0.000 1.086 68 I HN 0.243 nan 8.210 nan 0.000 0.433 69 D N 0.753 121.146 120.400 -0.013 0.000 2.348 69 D HA -0.083 4.558 4.640 0.002 0.000 0.216 69 D C 0.852 177.170 176.300 0.030 0.000 0.970 69 D CA 0.717 54.725 54.000 0.015 0.000 0.889 69 D CB -0.141 40.657 40.800 -0.004 0.000 0.912 69 D HN 0.481 nan 8.370 nan 0.000 0.524 70 N N -0.091 118.625 118.700 0.027 0.000 2.291 70 N HA 0.198 4.939 4.740 0.002 0.000 0.244 70 N C 1.242 176.807 175.510 0.093 0.000 1.216 70 N CA -0.112 52.972 53.050 0.058 0.000 0.879 70 N CB 1.185 39.704 38.487 0.053 0.000 1.167 70 N HN 0.015 nan 8.380 nan 0.000 0.515 71 I N 0.451 121.068 120.570 0.079 0.000 2.830 71 I HA -0.055 4.116 4.170 0.002 0.000 0.263 71 I C 1.360 177.598 176.117 0.203 0.000 1.230 71 I CA 0.951 62.319 61.300 0.113 0.000 1.480 71 I CB 0.228 38.252 38.000 0.039 0.000 1.095 71 I HN 0.223 nan 8.210 nan 0.000 0.455 72 I N 0.476 121.141 120.570 0.158 0.000 2.614 72 I HA -0.225 3.946 4.170 0.002 0.000 0.258 72 I C 2.143 178.353 176.117 0.155 0.000 1.189 72 I CA 1.423 62.816 61.300 0.154 0.000 1.462 72 I CB -0.063 38.011 38.000 0.123 0.000 1.092 72 I HN 0.349 nan 8.210 nan 0.000 0.442 73 S N -1.479 114.315 115.700 0.158 0.000 2.556 73 S HA -0.043 4.428 4.470 0.002 0.000 0.216 73 S C 0.109 174.805 174.600 0.161 0.000 0.970 73 S CA -0.669 57.608 58.200 0.129 0.000 0.912 73 S CB -0.402 62.857 63.200 0.100 0.000 0.790 73 S HN 0.425 nan 8.310 nan 0.000 0.504 74 W N 3.635 124.953 121.300 0.028 0.000 2.287 74 W HA 0.443 5.104 4.660 0.002 0.000 0.313 74 W C -0.623 175.913 176.519 0.028 0.000 1.267 74 W CA -0.375 56.985 57.345 0.025 0.000 1.201 74 W CB 0.614 30.087 29.460 0.022 0.000 1.196 74 W HN 0.033 nan 8.180 nan 0.000 0.536 75 Q N 7.568 126.871 119.800 -0.828 0.000 2.340 75 Q HA 0.306 4.647 4.340 0.002 0.000 0.259 75 Q C -2.056 173.192 176.000 -1.252 0.000 0.964 75 Q CA -2.237 53.124 55.803 -0.736 0.000 0.900 75 Q CB 0.888 29.387 28.738 -0.398 0.000 1.228 75 Q HN 0.318 nan 8.270 nan 0.000 0.449 76 P HA 0.082 nan 4.420 nan 0.000 0.268 76 P C -2.346 174.723 177.300 -0.386 0.000 1.208 76 P CA -0.857 61.819 63.100 -0.707 0.000 0.777 76 P CB -0.197 31.383 31.700 -0.200 0.000 0.875 77 P HA -0.036 nan 4.420 nan 0.000 0.268 77 P C 0.983 178.253 177.300 -0.050 0.000 1.208 77 P CA 0.135 63.193 63.100 -0.070 0.000 0.777 77 P CB 0.417 32.133 31.700 0.027 0.000 0.875 78 E N 1.392 121.585 120.200 -0.011 0.000 2.085 78 E HA -0.161 4.190 4.350 0.002 0.000 0.194 78 E C 1.661 178.229 176.600 -0.053 0.000 0.994 78 E CA 1.318 57.716 56.400 -0.003 0.000 0.801 78 E CB -0.176 29.576 29.700 0.088 0.000 0.743 78 E HN 0.174 nan 8.360 nan 0.000 0.453 79 V N 0.963 120.828 119.914 -0.082 0.000 2.490 79 V HA -0.225 3.896 4.120 0.002 0.000 0.250 79 V C 2.208 178.268 176.094 -0.057 0.000 1.061 79 V CA 1.380 63.527 62.300 -0.254 0.000 1.064 79 V CB -0.230 31.401 31.823 -0.320 0.000 0.670 79 V HN 0.254 nan 8.190 nan 0.000 0.461 80 I N -0.681 119.873 120.570 -0.026 0.000 2.277 80 I HA -0.208 3.963 4.170 0.002 0.000 0.243 80 I C 2.652 178.753 176.117 -0.027 0.000 1.094 80 I CA 1.376 62.679 61.300 0.005 0.000 1.393 80 I CB -0.380 37.643 38.000 0.038 0.000 1.078 80 I HN 0.340 nan 8.210 nan 0.000 0.417 81 Q N 0.341 120.105 119.800 -0.060 0.000 2.112 81 Q HA -0.269 4.072 4.340 0.002 0.000 0.206 81 Q C 2.213 178.131 176.000 -0.138 0.000 0.987 81 Q CA 1.368 57.123 55.803 -0.080 0.000 0.858 81 Q CB -0.184 28.503 28.738 -0.086 0.000 0.905 81 Q HN 0.513 nan 8.270 nan 0.000 0.420 82 Q N -0.861 118.804 119.800 -0.226 0.000 2.123 82 Q HA -0.078 4.263 4.340 0.002 0.000 0.199 82 Q C 0.954 176.571 176.000 -0.637 0.000 0.966 82 Q CA 1.369 56.879 55.803 -0.488 0.000 0.845 82 Q CB 0.195 28.502 28.738 -0.719 0.000 0.907 82 Q HN 0.532 nan 8.270 nan 0.000 0.439 83 Y N -1.344 118.901 120.300 -0.091 0.000 2.527 83 Y HA 0.220 4.771 4.550 0.002 0.000 0.247 83 Y C 0.146 176.010 175.900 -0.059 0.000 1.138 83 Y CA -0.823 57.232 58.100 -0.075 0.000 1.228 83 Y CB 0.778 39.176 38.460 -0.103 0.000 1.252 83 Y HN -0.049 nan 8.280 nan 0.000 0.531 84 L N 2.346 123.597 121.223 0.048 0.000 2.315 84 L HA 0.357 4.698 4.340 0.002 0.000 0.283 84 L C 0.598 177.462 176.870 -0.011 0.000 1.089 84 L CA -0.555 54.300 54.840 0.025 0.000 0.833 84 L CB 0.113 42.189 42.059 0.028 0.000 1.170 84 L HN 0.149 nan 8.230 nan 0.000 0.442 85 S N 3.578 119.258 115.700 -0.033 0.000 2.614 85 S HA 0.889 5.359 4.470 0.002 0.000 0.265 85 S C 0.339 174.847 174.600 -0.153 0.000 1.303 85 S CA 0.019 58.153 58.200 -0.110 0.000 1.000 85 S CB 1.121 64.250 63.200 -0.118 0.000 0.935 85 S HN 1.656 nan 8.310 nan 0.000 0.551 86 G N -0.690 107.911 108.800 -0.330 0.000 2.479 86 G HA2 0.490 4.451 3.960 0.002 0.000 0.686 86 G HA3 0.490 4.451 3.960 0.002 0.000 0.686 86 G C -0.300 174.144 174.900 -0.760 0.000 1.295 86 G CA -0.252 44.524 45.100 -0.540 0.000 0.922 86 G HN 2.186 nan 8.290 nan 0.000 0.582 87 G N -1.233 106.726 108.800 -1.401 0.000 2.387 87 G HA2 0.626 4.587 3.960 0.002 0.000 0.294 87 G HA3 0.626 4.587 3.960 0.002 0.000 0.294 87 G C -0.750 173.578 174.900 -0.954 0.000 1.509 87 G CA 0.107 44.553 45.100 -1.091 0.000 0.806 87 G HN 1.327 nan 8.290 nan 0.000 0.546 88 M N 0.761 120.193 119.600 -0.280 0.000 2.146 88 M HA 0.578 5.058 4.480 0.002 0.000 0.357 88 M C -0.743 175.536 176.300 -0.035 0.000 1.261 88 M CA -0.356 54.972 55.300 0.048 0.000 1.106 88 M CB 0.601 33.343 32.600 0.236 0.000 1.612 88 M HN 0.703 nan 8.290 nan 0.000 0.470 89 C N 5.483 124.790 119.300 0.011 0.000 2.727 89 C HA 0.786 5.247 4.460 0.002 0.000 0.369 89 C C -0.006 174.984 174.990 -0.002 0.000 1.067 89 C CA 0.792 59.796 59.018 -0.023 0.000 1.273 89 C CB 0.012 27.689 27.740 -0.106 0.000 1.778 89 C HN 1.247 nan 8.230 nan 0.000 0.467 90 G N 4.704 113.391 108.800 -0.188 0.000 2.756 90 G HA2 -0.013 3.948 3.960 0.002 0.000 0.678 90 G HA3 -0.013 3.948 3.960 0.002 0.000 0.678 90 G C -1.512 173.091 174.900 -0.495 0.000 1.349 90 G CA -0.276 44.697 45.100 -0.212 0.000 0.847 90 G HN 1.113 nan 8.290 nan 0.000 0.548 91 Y N 0.635 121.001 120.300 0.109 0.000 2.462 91 Y HA 0.542 5.093 4.550 0.001 0.000 0.346 91 Y C 0.641 176.599 175.900 0.097 0.000 0.976 91 Y CA -0.306 57.852 58.100 0.098 0.000 1.044 91 Y CB 1.787 40.297 38.460 0.083 0.000 1.230 91 Y HN 0.931 nan 8.280 nan 0.000 0.455 92 D N 0.624 121.165 120.400 0.234 0.000 2.414 92 D HA 0.066 4.707 4.640 0.002 0.000 0.259 92 D C 0.647 177.053 176.300 0.176 0.000 1.269 92 D CA -0.258 53.855 54.000 0.189 0.000 1.028 92 D CB 0.623 41.530 40.800 0.178 0.000 1.093 92 D HN 0.565 nan 8.370 nan 0.000 0.545 93 L N -0.747 120.567 121.223 0.153 0.000 2.376 93 L HA -0.029 4.312 4.340 0.002 0.000 0.219 93 L C 1.275 178.206 176.870 0.101 0.000 1.133 93 L CA 0.799 55.710 54.840 0.118 0.000 0.816 93 L CB -0.323 41.798 42.059 0.103 0.000 0.933 93 L HN 0.340 nan 8.230 nan 0.000 0.449 94 D N 0.027 120.493 120.400 0.110 0.000 2.347 94 D HA 0.016 4.657 4.640 0.002 0.000 0.213 94 D C 1.723 178.068 176.300 0.076 0.000 0.985 94 D CA 1.128 55.179 54.000 0.085 0.000 0.879 94 D CB 0.512 41.361 40.800 0.082 0.000 0.919 94 D HN 0.370 nan 8.370 nan 0.000 0.526 95 G N 0.189 109.052 108.800 0.104 0.000 2.176 95 G HA2 -0.278 3.683 3.960 0.002 0.000 0.232 95 G HA3 -0.278 3.683 3.960 0.002 0.000 0.232 95 G C 0.488 175.485 174.900 0.162 0.000 0.986 95 G CA 0.032 45.185 45.100 0.088 0.000 0.643 95 G HN 0.369 nan 8.290 nan 0.000 0.522 96 C N 2.197 121.604 119.300 0.179 0.000 2.601 96 C HA 0.519 4.980 4.460 0.002 0.000 0.409 96 C C -1.231 173.924 174.990 0.275 0.000 1.293 96 C CA -1.126 58.005 59.018 0.190 0.000 2.101 96 C CB 0.788 28.598 27.740 0.117 0.000 2.639 96 C HN 0.376 nan 8.230 nan 0.000 0.592 97 P HA 0.181 nan 4.420 nan 0.000 0.267 97 P C -0.785 176.562 177.300 0.079 0.000 1.200 97 P CA 0.170 63.361 63.100 0.153 0.000 0.772 97 P CB 0.329 32.125 31.700 0.160 0.000 0.855 98 V N 3.987 123.901 119.914 -0.000 0.000 2.459 98 V HA 0.377 4.498 4.120 0.002 0.000 0.295 98 V C -0.541 175.591 176.094 0.063 0.000 1.029 98 V CA -0.550 61.753 62.300 0.005 0.000 0.874 98 V CB 1.613 33.410 31.823 -0.043 0.000 0.985 98 V HN 0.628 nan 8.190 nan 0.000 0.438 99 W N 5.627 126.831 121.300 -0.159 0.000 2.587 99 W HA 0.567 5.228 4.660 0.001 0.000 0.324 99 W C -1.982 174.381 176.519 -0.260 0.000 1.040 99 W CA -0.822 56.455 57.345 -0.112 0.000 1.222 99 W CB 1.715 31.133 29.460 -0.069 0.000 1.381 99 W HN 0.505 nan 8.180 nan 0.000 0.483 100 Y N 4.611 124.428 120.300 -0.804 0.000 2.335 100 Y HA 0.184 4.735 4.550 0.002 0.000 0.339 100 Y C 0.442 175.830 175.900 -0.854 0.000 0.987 100 Y CA -0.086 57.589 58.100 -0.709 0.000 1.140 100 Y CB 0.843 38.896 38.460 -0.679 0.000 1.173 100 Y HN 0.171 nan 8.280 nan 0.000 0.486 101 D N 4.280 124.482 120.400 -0.331 0.000 2.168 101 D HA 0.395 5.036 4.640 0.002 0.000 0.246 101 D C -0.537 175.522 176.300 -0.403 0.000 1.050 101 D CA -0.122 53.697 54.000 -0.302 0.000 0.857 101 D CB 1.919 42.523 40.800 -0.328 0.000 1.169 101 D HN 0.322 nan 8.370 nan 0.000 0.453 102 I N 3.812 124.175 120.570 -0.346 0.000 2.495 102 I HA 0.111 4.282 4.170 0.002 0.000 0.277 102 I C 0.773 176.758 176.117 -0.220 0.000 1.045 102 I CA -0.433 60.711 61.300 -0.261 0.000 1.135 102 I CB 1.224 39.070 38.000 -0.257 0.000 1.241 102 I HN 0.185 nan 8.210 nan 0.000 0.469 103 I N 3.914 124.324 120.570 -0.267 0.000 2.400 103 I HA 0.046 4.217 4.170 0.002 0.000 0.248 103 I C 2.556 178.593 176.117 -0.133 0.000 1.109 103 I CA 1.188 62.329 61.300 -0.264 0.000 1.425 103 I CB -0.885 36.901 38.000 -0.357 0.000 1.094 103 I HN 0.585 nan 8.210 nan 0.000 0.425 104 G N 2.751 111.495 108.800 -0.092 0.000 2.514 104 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 104 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 104 G C -0.734 174.278 174.900 0.188 0.000 1.198 104 G CA 0.975 46.107 45.100 0.053 0.000 0.780 104 G HN 0.343 nan 8.290 nan 0.000 0.565 105 P HA 0.178 nan 4.420 nan 0.000 0.245 105 P C 0.311 177.655 177.300 0.074 0.000 1.212 105 P CA -0.339 62.815 63.100 0.090 0.000 0.774 105 P CB 0.047 31.805 31.700 0.097 0.000 0.999 106 L N 1.605 122.884 121.223 0.092 0.000 2.462 106 L HA 0.176 4.517 4.340 0.002 0.000 0.272 106 L C 0.170 177.041 176.870 0.002 0.000 1.166 106 L CA 0.464 55.335 54.840 0.051 0.000 0.880 106 L CB -0.315 41.770 42.059 0.043 0.000 1.142 106 L HN -0.212 nan 8.230 nan 0.000 0.473 107 D N 3.875 124.248 120.400 -0.044 0.000 2.493 107 D HA 0.372 5.013 4.640 0.002 0.000 0.235 107 D C 0.728 176.944 176.300 -0.139 0.000 1.117 107 D CA 0.223 54.150 54.000 -0.121 0.000 0.930 107 D CB 1.192 41.916 40.800 -0.127 0.000 1.010 107 D HN 0.635 nan 8.370 nan 0.000 0.514 108 A N 3.939 126.685 122.820 -0.123 0.000 1.968 108 A HA -0.102 4.219 4.320 0.002 0.000 0.217 108 A C 2.058 179.567 177.584 -0.126 0.000 1.169 108 A CA 1.024 53.032 52.037 -0.048 0.000 0.638 108 A CB -0.156 18.890 19.000 0.077 0.000 0.812 108 A HN 0.480 nan 8.150 nan 0.000 0.446 109 K N -0.600 119.551 120.400 -0.415 0.000 2.009 109 K HA -0.112 4.209 4.320 0.002 0.000 0.210 109 K C 2.111 178.133 176.600 -0.963 0.000 1.049 109 K CA 1.367 57.050 56.287 -1.007 0.000 0.929 109 K CB -0.563 31.181 32.500 -1.261 0.000 0.714 109 K HN 0.425 nan 8.250 nan 0.000 0.440 110 G N 1.026 109.493 108.800 -0.555 0.000 2.469 110 G HA2 -0.275 3.686 3.960 0.002 0.000 0.219 110 G HA3 -0.275 3.686 3.960 0.002 0.000 0.219 110 G C 1.449 176.185 174.900 -0.273 0.000 1.150 110 G CA 1.094 45.971 45.100 -0.373 0.000 0.763 110 G HN 0.173 nan 8.290 nan 0.000 0.561 111 L N -0.242 120.871 121.223 -0.184 0.000 2.027 111 L HA 0.041 4.382 4.340 0.002 0.000 0.206 111 L C 2.879 179.725 176.870 -0.041 0.000 1.074 111 L CA 0.596 55.390 54.840 -0.077 0.000 0.745 111 L CB -0.346 41.694 42.059 -0.031 0.000 0.898 111 L HN 0.158 nan 8.230 nan 0.000 0.433 112 L N -1.400 119.791 121.223 -0.054 0.000 2.201 112 L HA -0.161 4.180 4.340 0.002 0.000 0.212 112 L C 2.111 179.111 176.870 0.215 0.000 1.105 112 L CA 0.680 55.563 54.840 0.072 0.000 0.775 112 L CB -0.293 41.853 42.059 0.146 0.000 0.913 112 L HN 0.230 nan 8.230 nan 0.000 0.440 113 F N -1.011 118.846 119.950 -0.155 0.000 2.780 113 F HA 0.032 4.560 4.527 0.002 0.000 0.299 113 F C 2.204 177.888 175.800 -0.193 0.000 1.146 113 F CA 0.201 58.039 58.000 -0.269 0.000 1.428 113 F CB -0.519 38.074 39.000 -0.678 0.000 1.115 113 F HN -0.031 nan 8.300 nan 0.000 0.583 114 S N -1.336 114.403 115.700 0.065 0.000 2.549 114 S HA 0.590 5.061 4.470 0.002 0.000 0.225 114 S C 0.693 175.365 174.600 0.121 0.000 1.039 114 S CA 0.243 58.517 58.200 0.124 0.000 0.942 114 S CB 0.688 63.973 63.200 0.142 0.000 0.881 114 S HN 0.131 nan 8.310 nan 0.000 0.503 115 A N 1.623 124.502 122.820 0.097 0.000 2.566 115 A HA 0.752 5.073 4.320 0.002 0.000 0.292 115 A C -0.228 177.414 177.584 0.098 0.000 1.112 115 A CA -0.635 51.462 52.037 0.100 0.000 0.707 115 A CB 0.898 19.953 19.000 0.091 0.000 1.302 115 A HN 0.287 nan 8.150 nan 0.000 0.409 116 S N 0.171 115.932 115.700 0.100 0.000 2.576 116 S HA 0.220 4.691 4.470 0.002 0.000 0.276 116 S C 0.883 175.532 174.600 0.081 0.000 1.339 116 S CA 0.411 58.664 58.200 0.088 0.000 1.039 116 S CB 1.062 64.314 63.200 0.086 0.000 0.902 116 S HN 0.868 nan 8.310 nan 0.000 0.516 117 K N 1.256 121.694 120.400 0.063 0.000 2.097 117 K HA -0.188 4.133 4.320 0.002 0.000 0.206 117 K C 2.329 178.960 176.600 0.052 0.000 1.049 117 K CA 1.608 57.926 56.287 0.051 0.000 0.933 117 K CB -0.299 32.219 32.500 0.030 0.000 0.717 117 K HN 0.807 nan 8.250 nan 0.000 0.442 118 Q N 0.173 120.001 119.800 0.046 0.000 2.112 118 Q HA -0.219 4.122 4.340 0.002 0.000 0.206 118 Q C 1.093 177.113 176.000 0.034 0.000 0.987 118 Q CA 2.085 57.905 55.803 0.028 0.000 0.858 118 Q CB 0.023 28.771 28.738 0.018 0.000 0.905 118 Q HN 0.386 nan 8.270 nan 0.000 0.420 119 D N -0.207 120.254 120.400 0.102 0.000 2.194 119 D HA -0.100 4.541 4.640 0.002 0.000 0.204 119 D C 1.764 178.196 176.300 0.219 0.000 0.964 119 D CA 0.267 54.396 54.000 0.215 0.000 0.846 119 D CB -0.075 40.906 40.800 0.302 0.000 0.962 119 D HN 0.145 nan 8.370 nan 0.000 0.490 120 L N 0.801 122.107 121.223 0.138 0.000 1.989 120 L HA -0.136 4.205 4.340 0.002 0.000 0.211 120 L C 2.264 179.180 176.870 0.076 0.000 1.071 120 L CA 1.491 56.392 54.840 0.101 0.000 0.749 120 L CB -0.964 41.137 42.059 0.069 0.000 0.890 120 L HN 0.069 nan 8.230 nan 0.000 0.431 121 L N -1.394 119.870 121.223 0.069 0.000 2.046 121 L HA -0.226 4.115 4.340 0.002 0.000 0.208 121 L C 2.690 179.602 176.870 0.070 0.000 1.077 121 L CA 1.249 56.141 54.840 0.086 0.000 0.747 121 L CB -0.532 41.586 42.059 0.098 0.000 0.896 121 L HN 0.247 nan 8.230 nan 0.000 0.432 122 R N -0.229 120.259 120.500 -0.020 0.000 2.091 122 R HA -0.168 4.173 4.340 0.002 0.000 0.238 122 R C 2.311 178.597 176.300 -0.023 0.000 1.136 122 R CA 2.106 58.096 56.100 -0.183 0.000 0.959 122 R CB -0.309 29.609 30.300 -0.636 0.000 0.856 122 R HN 0.271 nan 8.270 nan 0.000 0.437 123 T N 1.183 115.845 114.554 0.179 0.000 2.720 123 T HA -0.134 4.217 4.350 0.002 0.000 0.268 123 T C 1.617 176.388 174.700 0.118 0.000 1.037 123 T CA 1.324 63.595 62.100 0.285 0.000 1.144 123 T CB -0.051 68.971 68.868 0.256 0.000 0.864 123 T HN 0.188 nan 8.240 nan 0.000 0.444 124 K N 1.038 121.454 120.400 0.026 0.000 2.057 124 K HA 0.090 4.411 4.320 0.002 0.000 0.207 124 K C 2.289 178.911 176.600 0.036 0.000 1.049 124 K CA 1.177 57.411 56.287 -0.087 0.000 0.931 124 K CB -0.597 31.744 32.500 -0.265 0.000 0.714 124 K HN 0.427 nan 8.250 nan 0.000 0.440 125 M N 0.160 119.849 119.600 0.147 0.000 2.108 125 M HA -0.173 4.308 4.480 0.002 0.000 0.261 125 M C 2.410 178.793 176.300 0.139 0.000 1.066 125 M CA 1.578 57.013 55.300 0.225 0.000 1.107 125 M CB -0.308 32.463 32.600 0.287 0.000 1.356 125 M HN 0.097 nan 8.290 nan 0.000 0.406 126 R N 0.814 121.384 120.500 0.117 0.000 2.081 126 R HA -0.160 4.181 4.340 0.002 0.000 0.235 126 R C 1.775 178.113 176.300 0.063 0.000 1.131 126 R CA 1.768 57.947 56.100 0.132 0.000 0.960 126 R CB -0.148 30.288 30.300 0.227 0.000 0.856 126 R HN 0.406 nan 8.270 nan 0.000 0.436 127 E N -0.042 120.153 120.200 -0.008 0.000 2.070 127 E HA -0.258 4.093 4.350 0.002 0.000 0.197 127 E C 2.163 178.606 176.600 -0.262 0.000 1.004 127 E CA 1.786 58.091 56.400 -0.159 0.000 0.805 127 E CB -0.198 29.278 29.700 -0.374 0.000 0.744 127 E HN 0.445 nan 8.360 nan 0.000 0.451 128 C N 1.073 120.203 119.300 -0.283 0.000 2.429 128 C HA -0.089 4.372 4.460 0.002 0.000 0.277 128 C C 2.490 177.316 174.990 -0.274 0.000 1.262 128 C CA 0.380 59.127 59.018 -0.451 0.000 1.733 128 C CB -0.677 26.531 27.740 -0.886 0.000 2.010 128 C HN 0.414 nan 8.230 nan 0.000 0.483 129 E N 0.732 120.901 120.200 -0.051 0.000 2.077 129 E HA -0.102 4.248 4.350 0.002 0.000 0.193 129 E C 2.125 178.768 176.600 0.072 0.000 0.989 129 E CA 1.001 57.470 56.400 0.116 0.000 0.800 129 E CB -0.447 29.362 29.700 0.181 0.000 0.746 129 E HN 0.645 nan 8.360 nan 0.000 0.452 130 L N 0.231 121.481 121.223 0.046 0.000 2.093 130 L HA -0.143 4.198 4.340 0.002 0.000 0.208 130 L C 2.538 179.442 176.870 0.057 0.000 1.085 130 L CA 0.591 55.471 54.840 0.068 0.000 0.755 130 L CB -0.327 41.788 42.059 0.094 0.000 0.904 130 L HN 0.109 nan 8.230 nan 0.000 0.435 131 L N -0.948 120.280 121.223 0.007 0.000 2.046 131 L HA -0.241 4.099 4.340 0.002 0.000 0.208 131 L C 2.434 179.324 176.870 0.033 0.000 1.077 131 L CA 0.930 55.782 54.840 0.020 0.000 0.747 131 L CB -0.354 41.670 42.059 -0.059 0.000 0.896 131 L HN 0.210 nan 8.230 nan 0.000 0.432 132 L N -0.519 120.722 121.223 0.030 0.000 2.141 132 L HA -0.211 4.130 4.340 0.002 0.000 0.209 132 L C 2.627 179.506 176.870 0.015 0.000 1.094 132 L CA 1.532 56.409 54.840 0.062 0.000 0.763 132 L CB -0.683 41.466 42.059 0.150 0.000 0.908 132 L HN 0.327 nan 8.230 nan 0.000 0.437 133 Q N -0.580 119.214 119.800 -0.010 0.000 2.119 133 Q HA -0.256 4.085 4.340 0.002 0.000 0.201 133 Q C 2.037 177.883 176.000 -0.258 0.000 0.972 133 Q CA 1.508 57.226 55.803 -0.141 0.000 0.847 133 Q CB 0.091 28.791 28.738 -0.064 0.000 0.903 133 Q HN 0.377 nan 8.270 nan 0.000 0.433 134 E N 0.037 120.221 120.200 -0.027 0.000 2.106 134 E HA -0.129 4.222 4.350 0.002 0.000 0.192 134 E C 1.884 178.542 176.600 0.096 0.000 0.984 134 E CA 1.332 57.793 56.400 0.101 0.000 0.806 134 E CB -0.437 29.381 29.700 0.197 0.000 0.750 134 E HN 0.454 nan 8.360 nan 0.000 0.458 135 C N 0.030 119.363 119.300 0.055 0.000 2.413 135 C HA -0.094 4.367 4.460 0.002 0.000 0.276 135 C C 2.730 177.719 174.990 -0.002 0.000 1.248 135 C CA 0.971 60.015 59.018 0.043 0.000 1.742 135 C CB -1.262 26.499 27.740 0.035 0.000 2.017 135 C HN 0.586 nan 8.230 nan 0.000 0.481 136 A N -0.212 122.566 122.820 -0.070 0.000 1.933 136 A HA -0.201 4.120 4.320 0.002 0.000 0.218 136 A C 1.908 179.482 177.584 -0.017 0.000 1.175 136 A CA 1.749 53.733 52.037 -0.089 0.000 0.628 136 A CB -0.726 18.171 19.000 -0.171 0.000 0.814 136 A HN 0.721 nan 8.150 nan 0.000 0.444 137 H N -0.543 118.554 119.070 0.045 0.000 2.403 137 H HA -0.015 4.541 4.556 0.002 0.000 0.298 137 H C 2.197 177.523 175.328 -0.003 0.000 1.059 137 H CA 1.405 57.472 56.048 0.030 0.000 1.363 137 H CB -0.272 29.522 29.762 0.054 0.000 1.410 137 H HN 0.462 nan 8.280 nan 0.000 0.528 138 Q N 0.150 120.013 119.800 0.105 0.000 2.124 138 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 138 Q C 2.159 178.156 176.000 -0.006 0.000 0.977 138 Q CA 1.282 57.083 55.803 -0.002 0.000 0.850 138 Q CB -0.533 28.202 28.738 -0.006 0.000 0.901 138 Q HN 0.435 nan 8.270 nan 0.000 0.429 139 T N 0.965 115.523 114.554 0.006 0.000 2.652 139 T HA -0.152 4.199 4.350 0.002 0.000 0.267 139 T C 2.024 176.724 174.700 0.000 0.000 1.039 139 T CA 2.286 64.377 62.100 -0.015 0.000 1.153 139 T CB -0.481 68.367 68.868 -0.034 0.000 0.863 139 T HN 0.620 nan 8.240 nan 0.000 0.428 140 T N 0.950 115.522 114.554 0.030 0.000 2.788 140 T HA -0.084 4.267 4.350 0.002 0.000 0.268 140 T C 1.906 176.614 174.700 0.014 0.000 1.044 140 T CA 1.442 63.561 62.100 0.031 0.000 1.139 140 T CB -0.277 68.627 68.868 0.060 0.000 0.867 140 T HN 0.455 nan 8.240 nan 0.000 0.454 141 K N 1.049 121.452 120.400 0.006 0.000 2.057 141 K HA 0.036 4.357 4.320 0.002 0.000 0.207 141 K C 2.157 178.742 176.600 -0.025 0.000 1.049 141 K CA 1.201 57.476 56.287 -0.019 0.000 0.931 141 K CB -0.282 32.189 32.500 -0.047 0.000 0.714 141 K HN 0.425 nan 8.250 nan 0.000 0.440 142 L N -0.551 120.656 121.223 -0.028 0.000 2.529 142 L HA 0.213 4.554 4.340 0.002 0.000 0.223 142 L C 1.069 177.932 176.870 -0.011 0.000 1.113 142 L CA 0.400 55.225 54.840 -0.025 0.000 0.861 142 L CB 0.309 42.349 42.059 -0.032 0.000 1.012 142 L HN 0.601 nan 8.230 nan 0.000 0.461 143 G N 1.757 110.552 108.800 -0.008 0.000 2.147 143 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 143 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 143 G C 0.145 175.045 174.900 0.000 0.000 1.005 143 G CA 0.370 45.470 45.100 0.001 0.000 0.713 143 G HN 0.544 nan 8.290 nan 0.000 0.515 144 R N -1.925 118.566 120.500 -0.014 0.000 2.629 144 R HA 0.660 5.001 4.340 0.002 0.000 0.266 144 R C -0.521 175.734 176.300 -0.075 0.000 1.051 144 R CA -1.245 54.840 56.100 -0.026 0.000 0.895 144 R CB 0.879 31.175 30.300 -0.008 0.000 1.246 144 R HN 0.064 nan 8.270 nan 0.000 0.459 145 K N 1.560 121.866 120.400 -0.157 0.000 2.453 145 K HA 0.109 4.430 4.320 0.002 0.000 0.280 145 K C -0.964 175.529 176.600 -0.178 0.000 1.045 145 K CA 0.173 56.282 56.287 -0.297 0.000 1.059 145 K CB 0.578 32.603 32.500 -0.793 0.000 0.901 145 K HN 0.479 nan 8.250 nan 0.000 0.475 146 V N 5.737 125.578 119.914 -0.121 0.000 2.448 146 V HA 0.298 4.419 4.120 0.002 0.000 0.295 146 V C 0.347 176.413 176.094 -0.047 0.000 1.025 146 V CA -0.300 61.966 62.300 -0.056 0.000 0.859 146 V CB 1.266 33.083 31.823 -0.009 0.000 0.988 146 V HN 0.968 nan 8.190 nan 0.000 0.431 147 E N 2.342 122.525 120.200 -0.029 0.000 2.794 147 E HA 0.191 4.542 4.350 0.002 0.000 0.203 147 E C 0.043 176.645 176.600 0.003 0.000 0.953 147 E CA -0.142 56.251 56.400 -0.012 0.000 1.284 147 E CB 1.091 30.775 29.700 -0.026 0.000 1.077 147 E HN 0.678 nan 8.360 nan 0.000 0.508 148 T N -0.672 113.890 114.554 0.014 0.000 2.887 148 T HA 0.746 5.096 4.350 0.002 0.000 0.292 148 T C -0.179 174.545 174.700 0.040 0.000 1.087 148 T CA -0.923 61.188 62.100 0.017 0.000 1.009 148 T CB 1.781 70.650 68.868 0.002 0.000 1.203 148 T HN 0.351 nan 8.240 nan 0.000 0.518 149 I N -1.744 118.848 120.570 0.037 0.000 2.730 149 I HA 0.713 4.884 4.170 0.002 0.000 0.298 149 I C -0.917 175.216 176.117 0.026 0.000 1.089 149 I CA -0.928 60.402 61.300 0.050 0.000 1.041 149 I CB 2.511 40.543 38.000 0.053 0.000 1.235 149 I HN 0.545 nan 8.210 nan 0.000 0.423 150 T N 6.328 120.905 114.554 0.038 0.000 2.799 150 T HA 0.600 4.951 4.350 0.002 0.000 0.286 150 T C -0.100 174.610 174.700 0.015 0.000 0.973 150 T CA -0.220 61.886 62.100 0.011 0.000 1.035 150 T CB 0.964 69.869 68.868 0.061 0.000 0.932 150 T HN 0.366 nan 8.240 nan 0.000 0.469 151 I N 3.724 124.290 120.570 -0.007 0.000 2.404 151 I HA 0.452 4.623 4.170 0.002 0.000 0.293 151 I C -0.399 175.720 176.117 0.003 0.000 0.992 151 I CA -0.872 60.448 61.300 0.033 0.000 1.149 151 I CB 1.757 39.818 38.000 0.101 0.000 1.315 151 I HN 0.453 nan 8.210 nan 0.000 0.446 152 I N 6.365 126.829 120.570 -0.175 0.000 2.330 152 I HA 0.198 4.369 4.170 0.002 0.000 0.289 152 I C -1.030 175.023 176.117 -0.107 0.000 1.001 152 I CA -0.553 60.636 61.300 -0.186 0.000 1.193 152 I CB 0.986 38.645 38.000 -0.568 0.000 1.345 152 I HN 0.472 nan 8.210 nan 0.000 0.461 153 Y N 5.821 126.062 120.300 -0.099 0.000 2.593 153 Y HA 0.245 4.796 4.550 0.002 0.000 0.331 153 Y C -0.090 175.755 175.900 -0.093 0.000 0.986 153 Y CA -0.667 57.400 58.100 -0.055 0.000 1.262 153 Y CB 0.581 39.046 38.460 0.009 0.000 1.098 153 Y HN 0.463 nan 8.280 nan 0.000 0.506 154 D N 4.226 124.497 120.400 -0.214 0.000 2.365 154 D HA 0.120 4.761 4.640 0.002 0.000 0.237 154 D C -0.202 176.003 176.300 -0.159 0.000 1.190 154 D CA 0.012 53.922 54.000 -0.151 0.000 0.867 154 D CB 0.780 41.561 40.800 -0.031 0.000 1.050 154 D HN 0.645 nan 8.370 nan 0.000 0.491 155 C N 3.726 122.964 119.300 -0.102 0.000 2.693 155 C HA 0.159 4.620 4.460 0.002 0.000 0.286 155 C C 0.982 175.933 174.990 -0.064 0.000 1.277 155 C CA -0.520 58.466 59.018 -0.053 0.000 1.705 155 C CB -1.503 26.273 27.740 0.059 0.000 1.879 155 C HN 0.599 nan 8.230 nan 0.000 0.607 156 E N 0.607 120.761 120.200 -0.077 0.000 2.480 156 E HA 0.296 4.647 4.350 0.002 0.000 0.258 156 E C 1.299 177.893 176.600 -0.010 0.000 0.984 156 E CA 1.051 57.427 56.400 -0.040 0.000 0.930 156 E CB 0.118 29.800 29.700 -0.031 0.000 0.936 156 E HN 0.582 nan 8.360 nan 0.000 0.466 157 G N 3.583 112.393 108.800 0.017 0.000 2.159 157 G HA2 -0.306 3.655 3.960 0.002 0.000 0.256 157 G HA3 -0.306 3.655 3.960 0.002 0.000 0.256 157 G C 0.117 175.071 174.900 0.090 0.000 0.977 157 G CA 0.209 45.343 45.100 0.057 0.000 0.652 157 G HN 0.599 nan 8.290 nan 0.000 0.531 158 L N 1.191 122.407 121.223 -0.012 0.000 2.540 158 L HA 0.573 4.914 4.340 0.002 0.000 0.276 158 L C 0.794 177.745 176.870 0.134 0.000 1.212 158 L CA 1.486 56.264 54.840 -0.104 0.000 0.893 158 L CB 0.567 42.565 42.059 -0.102 0.000 1.138 158 L HN 0.776 nan 8.230 nan 0.000 0.491 159 G N 3.837 112.870 108.800 0.388 0.000 2.721 159 G HA2 0.325 4.286 3.960 0.002 0.000 0.296 159 G HA3 0.325 4.286 3.960 0.002 0.000 0.296 159 G C 0.187 175.208 174.900 0.202 0.000 1.383 159 G CA -0.575 44.672 45.100 0.246 0.000 0.788 159 G HN 0.667 nan 8.290 nan 0.000 0.500 160 L N 0.223 121.498 121.223 0.087 0.000 2.131 160 L HA -0.097 4.244 4.340 0.002 0.000 0.210 160 L C 3.065 179.935 176.870 -0.001 0.000 1.092 160 L CA 1.901 56.764 54.840 0.039 0.000 0.759 160 L CB -0.252 41.810 42.059 0.005 0.000 0.903 160 L HN 0.799 nan 8.230 nan 0.000 0.435 161 K N -0.558 119.800 120.400 -0.070 0.000 2.160 161 K HA -0.231 4.090 4.320 0.002 0.000 0.206 161 K C 1.641 178.140 176.600 -0.169 0.000 1.047 161 K CA 1.629 57.804 56.287 -0.186 0.000 0.930 161 K CB -0.481 31.833 32.500 -0.310 0.000 0.720 161 K HN 0.458 nan 8.250 nan 0.000 0.450 162 H N 0.527 119.604 119.070 0.011 0.000 2.555 162 H HA 0.098 4.655 4.556 0.002 0.000 0.269 162 H C 1.614 176.975 175.328 0.056 0.000 0.988 162 H CA 0.716 56.780 56.048 0.027 0.000 1.178 162 H CB 0.212 29.979 29.762 0.008 0.000 1.373 162 H HN 0.254 nan 8.280 nan 0.000 0.588 163 L N -0.582 120.729 121.223 0.147 0.000 2.592 163 L HA 0.056 4.397 4.340 0.002 0.000 0.227 163 L C 0.606 177.542 176.870 0.111 0.000 1.127 163 L CA -0.482 54.420 54.840 0.103 0.000 0.884 163 L CB -0.187 41.906 42.059 0.057 0.000 1.065 163 L HN 0.152 nan 8.230 nan 0.000 0.457 164 W N 3.118 124.367 121.300 -0.084 0.000 2.493 164 W HA -0.134 4.527 4.660 0.001 0.000 0.337 164 W C 1.627 178.107 176.519 -0.065 0.000 1.234 164 W CA 0.155 57.437 57.345 -0.106 0.000 1.286 164 W CB 0.486 29.865 29.460 -0.136 0.000 1.188 164 W HN -0.006 nan 8.180 nan 0.000 0.564 165 K N 5.590 125.777 120.400 -0.355 0.000 2.026 165 K HA -0.159 4.162 4.320 0.002 0.000 0.208 165 K C -0.665 175.641 176.600 -0.490 0.000 1.048 165 K CA 2.016 58.105 56.287 -0.330 0.000 0.929 165 K CB -0.868 31.483 32.500 -0.248 0.000 0.713 165 K HN 0.274 nan 8.250 nan 0.000 0.439 166 P HA -0.145 nan 4.420 nan 0.000 0.218 166 P C 0.724 177.674 177.300 -0.583 0.000 1.148 166 P CA 1.727 64.321 63.100 -0.844 0.000 0.822 166 P CB 0.008 30.895 31.700 -1.354 0.000 0.784 167 A N -0.749 121.752 122.820 -0.532 0.000 1.897 167 A HA -0.113 4.208 4.320 0.002 0.000 0.215 167 A C 2.288 179.858 177.584 -0.023 0.000 1.181 167 A CA 1.506 53.481 52.037 -0.102 0.000 0.620 167 A CB -1.599 17.499 19.000 0.164 0.000 0.821 167 A HN 0.014 nan 8.150 nan 0.000 0.443 168 V N 0.335 120.230 119.914 -0.031 0.000 2.343 168 V HA -0.276 3.845 4.120 0.002 0.000 0.247 168 V C 2.376 178.479 176.094 0.016 0.000 1.051 168 V CA 2.318 64.651 62.300 0.054 0.000 1.036 168 V CB -0.891 30.967 31.823 0.058 0.000 0.654 168 V HN 0.635 nan 8.190 nan 0.000 0.451 169 E N 0.292 120.452 120.200 -0.067 0.000 2.106 169 E HA -0.136 4.215 4.350 0.002 0.000 0.192 169 E C 2.338 178.860 176.600 -0.129 0.000 0.984 169 E CA 1.173 57.519 56.400 -0.091 0.000 0.806 169 E CB -0.324 29.318 29.700 -0.096 0.000 0.750 169 E HN 0.601 nan 8.360 nan 0.000 0.458 170 A N 0.855 123.624 122.820 -0.084 0.000 1.902 170 A HA -0.213 4.108 4.320 0.002 0.000 0.217 170 A C 2.024 179.634 177.584 0.042 0.000 1.181 170 A CA 1.237 53.256 52.037 -0.030 0.000 0.623 170 A CB -0.703 18.291 19.000 -0.009 0.000 0.818 170 A HN 0.334 nan 8.150 nan 0.000 0.443 171 Y N 0.968 121.224 120.300 -0.073 0.000 2.224 171 Y HA -0.062 4.489 4.550 0.001 0.000 0.289 171 Y C 2.502 178.307 175.900 -0.158 0.000 1.146 171 Y CA 1.038 59.135 58.100 -0.006 0.000 1.182 171 Y CB -0.888 37.592 38.460 0.034 0.000 0.983 171 Y HN 0.237 nan 8.280 nan 0.000 0.524 172 G N -0.472 108.021 108.800 -0.511 0.000 2.422 172 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 172 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 172 G C 1.583 175.920 174.900 -0.938 0.000 1.146 172 G CA 0.912 45.132 45.100 -1.467 0.000 0.769 172 G HN 0.479 nan 8.290 nan 0.000 0.547 173 E N -0.508 119.416 120.200 -0.460 0.000 2.110 173 E HA -0.118 4.233 4.350 0.002 0.000 0.193 173 E C 2.045 178.567 176.600 -0.129 0.000 0.988 173 E CA 0.857 57.125 56.400 -0.220 0.000 0.804 173 E CB -0.210 29.436 29.700 -0.090 0.000 0.745 173 E HN 0.509 nan 8.360 nan 0.000 0.458 174 F N 1.466 121.282 119.950 -0.222 0.000 2.113 174 F HA -0.147 4.381 4.527 0.002 0.000 0.297 174 F C 1.830 177.513 175.800 -0.195 0.000 1.103 174 F CA 1.235 59.138 58.000 -0.161 0.000 1.248 174 F CB -0.357 38.564 39.000 -0.132 0.000 0.999 174 F HN -0.103 nan 8.300 nan 0.000 0.475 175 L N -0.446 120.277 121.223 -0.833 0.000 2.046 175 L HA -0.283 4.058 4.340 0.002 0.000 0.208 175 L C 2.678 179.312 176.870 -0.394 0.000 1.077 175 L CA 1.392 55.754 54.840 -0.796 0.000 0.747 175 L CB -1.193 40.509 42.059 -0.596 0.000 0.896 175 L HN 0.300 nan 8.230 nan 0.000 0.432 176 C N -0.794 118.328 119.300 -0.297 0.000 2.429 176 C HA -0.186 4.275 4.460 0.002 0.000 0.277 176 C C 2.864 177.754 174.990 -0.168 0.000 1.262 176 C CA 0.512 59.439 59.018 -0.153 0.000 1.733 176 C CB -0.585 27.102 27.740 -0.089 0.000 2.010 176 C HN 0.544 nan 8.230 nan 0.000 0.483 177 M N 0.212 119.708 119.600 -0.173 0.000 2.117 177 M HA -0.131 4.350 4.480 0.002 0.000 0.262 177 M C 2.067 178.274 176.300 -0.155 0.000 1.065 177 M CA 1.924 57.133 55.300 -0.153 0.000 1.114 177 M CB -1.104 31.495 32.600 -0.002 0.000 1.361 177 M HN 0.456 nan 8.290 nan 0.000 0.408 178 F N 1.763 121.508 119.950 -0.342 0.000 2.134 178 F HA -0.178 4.350 4.527 0.001 0.000 0.299 178 F C 2.068 177.746 175.800 -0.203 0.000 1.097 178 F CA 1.774 59.618 58.000 -0.260 0.000 1.264 178 F CB -0.320 38.313 39.000 -0.611 0.000 1.001 178 F HN 0.224 nan 8.300 nan 0.000 0.479 179 E N 0.407 120.446 120.200 -0.268 0.000 2.150 179 E HA -0.181 4.170 4.350 0.002 0.000 0.193 179 E C 2.004 178.399 176.600 -0.341 0.000 0.985 179 E CA 1.414 57.619 56.400 -0.325 0.000 0.814 179 E CB -0.357 29.253 29.700 -0.149 0.000 0.752 179 E HN 0.663 nan 8.360 nan 0.000 0.466 180 E N 0.204 120.238 120.200 -0.278 0.000 2.230 180 E HA 0.007 4.358 4.350 0.002 0.000 0.192 180 E C 1.452 177.902 176.600 -0.250 0.000 0.987 180 E CA 0.304 56.576 56.400 -0.214 0.000 0.841 180 E CB 0.186 29.783 29.700 -0.172 0.000 0.783 180 E HN 0.153 nan 8.360 nan 0.000 0.481 181 N N -0.571 117.864 118.700 -0.441 0.000 2.332 181 N HA 0.026 4.767 4.740 0.002 0.000 0.190 181 N C -0.246 174.621 175.510 -1.072 0.000 1.117 181 N CA 0.399 53.073 53.050 -0.627 0.000 0.883 181 N CB 0.718 38.737 38.487 -0.780 0.000 1.089 181 N HN 0.113 nan 8.380 nan 0.000 0.480 182 Y N 1.566 121.456 120.300 -0.683 0.000 2.516 182 Y HA 0.348 4.899 4.550 0.001 0.000 0.341 182 Y C -2.294 173.037 175.900 -0.948 0.000 0.912 182 Y CA -1.953 55.682 58.100 -0.775 0.000 1.167 182 Y CB 0.746 38.767 38.460 -0.732 0.000 1.195 182 Y HN -0.068 nan 8.280 nan 0.000 0.610 183 P HA -0.006 nan 4.420 nan 0.000 0.271 183 P C 0.087 177.026 177.300 -0.602 0.000 1.216 183 P CA 0.495 63.143 63.100 -0.754 0.000 0.776 183 P CB 1.033 32.188 31.700 -0.908 0.000 0.881 184 E N 0.039 119.995 120.200 -0.406 0.000 2.513 184 E HA -0.147 4.204 4.350 0.002 0.000 0.257 184 E C 0.310 176.784 176.600 -0.209 0.000 1.098 184 E CA 0.915 57.149 56.400 -0.278 0.000 0.752 184 E CB -2.347 27.167 29.700 -0.310 0.000 1.324 184 E HN 0.536 nan 8.360 nan 0.000 0.403 185 T N -0.648 113.801 114.554 -0.176 0.000 3.018 185 T HA 0.117 4.468 4.350 0.002 0.000 0.246 185 T C 0.649 175.365 174.700 0.028 0.000 1.026 185 T CA -0.091 61.966 62.100 -0.070 0.000 1.081 185 T CB 0.307 69.134 68.868 -0.067 0.000 0.970 185 T HN 0.106 nan 8.240 nan 0.000 0.475 186 L N 3.064 124.336 121.223 0.083 0.000 2.418 186 L HA 0.305 4.646 4.340 0.002 0.000 0.274 186 L C 1.259 178.121 176.870 -0.013 0.000 1.135 186 L CA 0.301 55.181 54.840 0.066 0.000 0.870 186 L CB 0.619 42.740 42.059 0.104 0.000 1.154 186 L HN -0.111 nan 8.230 nan 0.000 0.462 187 K N 5.232 125.612 120.400 -0.033 0.000 2.067 187 K HA 0.092 4.413 4.320 0.002 0.000 0.203 187 K C -0.100 176.424 176.600 -0.126 0.000 1.048 187 K CA 0.665 56.915 56.287 -0.062 0.000 0.954 187 K CB 0.342 32.816 32.500 -0.042 0.000 0.737 187 K HN 0.816 nan 8.250 nan 0.000 0.444 188 R N -0.296 120.095 120.500 -0.183 0.000 2.664 188 R HA 0.319 4.660 4.340 0.002 0.000 0.260 188 R C -2.004 174.063 176.300 -0.388 0.000 1.062 188 R CA -0.816 55.076 56.100 -0.346 0.000 0.902 188 R CB 0.510 30.494 30.300 -0.527 0.000 1.258 188 R HN 0.076 nan 8.270 nan 0.000 0.465 189 L N 2.756 123.718 121.223 -0.435 0.000 2.372 189 L HA 0.577 4.918 4.340 0.002 0.000 0.274 189 L C -1.629 175.019 176.870 -0.370 0.000 0.988 189 L CA -0.830 53.827 54.840 -0.306 0.000 0.833 189 L CB 1.362 43.318 42.059 -0.172 0.000 1.236 189 L HN 0.612 nan 8.230 nan 0.000 0.410 190 F N 4.827 124.747 119.950 -0.050 0.000 2.391 190 F HA 0.385 4.913 4.527 0.001 0.000 0.359 190 F C 0.184 175.957 175.800 -0.045 0.000 1.122 190 F CA -0.582 57.390 58.000 -0.047 0.000 1.120 190 F CB 1.521 40.509 39.000 -0.020 0.000 1.142 190 F HN 0.043 nan 8.300 nan 0.000 0.483 191 V N 5.262 125.215 119.914 0.066 0.000 2.385 191 V HA 0.407 4.528 4.120 0.002 0.000 0.269 191 V C -0.126 175.888 176.094 -0.134 0.000 1.043 191 V CA -0.685 61.587 62.300 -0.046 0.000 0.906 191 V CB 1.018 32.683 31.823 -0.264 0.000 0.995 191 V HN 0.563 nan 8.190 nan 0.000 0.467 192 V N 2.293 122.085 119.914 -0.204 0.000 2.628 192 V HA 0.678 4.799 4.120 0.002 0.000 0.306 192 V C 0.214 175.998 176.094 -0.517 0.000 1.045 192 V CA -1.099 60.913 62.300 -0.479 0.000 0.905 192 V CB 1.296 32.629 31.823 -0.817 0.000 0.997 192 V HN 0.852 nan 8.190 nan 0.000 0.436 193 K N 1.331 121.392 120.400 -0.565 0.000 3.129 193 K HA -0.159 4.162 4.320 0.002 0.000 0.273 193 K C 0.556 177.041 176.600 -0.192 0.000 1.123 193 K CA 0.789 56.875 56.287 -0.335 0.000 0.800 193 K CB -1.670 30.630 32.500 -0.333 0.000 1.238 193 K HN 1.518 nan 8.250 nan 0.000 0.492 194 A N 1.564 124.248 122.820 -0.226 0.000 2.524 194 A HA 0.250 4.571 4.320 0.002 0.000 0.250 194 A C -1.099 176.455 177.584 -0.050 0.000 1.078 194 A CA -0.578 51.351 52.037 -0.181 0.000 0.761 194 A CB -0.014 18.686 19.000 -0.501 0.000 1.012 194 A HN 0.148 nan 8.150 nan 0.000 0.500 195 P HA 0.257 nan 4.420 nan 0.000 0.297 195 P C 0.425 177.792 177.300 0.111 0.000 1.307 195 P CA -0.610 62.529 63.100 0.065 0.000 0.773 195 P CB 0.666 32.407 31.700 0.068 0.000 1.265 196 K N -0.036 120.421 120.400 0.095 0.000 2.283 196 K HA -0.085 4.236 4.320 0.002 0.000 0.202 196 K C 1.550 178.223 176.600 0.122 0.000 1.048 196 K CA 1.060 57.408 56.287 0.101 0.000 0.948 196 K CB -1.035 31.512 32.500 0.078 0.000 0.742 196 K HN 0.175 nan 8.250 nan 0.000 0.458 197 L N 1.113 122.410 121.223 0.124 0.000 2.552 197 L HA 0.058 4.399 4.340 0.002 0.000 0.227 197 L C 1.931 178.883 176.870 0.136 0.000 1.146 197 L CA 0.602 55.511 54.840 0.115 0.000 0.858 197 L CB -0.577 41.543 42.059 0.101 0.000 0.969 197 L HN 0.111 nan 8.230 nan 0.000 0.451 198 F N 1.578 121.558 119.950 0.049 0.000 2.095 198 F HA -0.145 4.383 4.527 0.001 0.000 0.298 198 F C -0.584 175.272 175.800 0.093 0.000 1.104 198 F CA 1.635 59.670 58.000 0.059 0.000 1.232 198 F CB -1.527 37.490 39.000 0.028 0.000 0.987 198 F HN 0.172 nan 8.300 nan 0.000 0.475 199 P HA -0.169 nan 4.420 nan 0.000 0.215 199 P C 2.120 179.389 177.300 -0.052 0.000 1.153 199 P CA 1.843 64.924 63.100 -0.033 0.000 0.853 199 P CB -0.088 31.656 31.700 0.074 0.000 0.788 200 V N 0.099 120.003 119.914 -0.017 0.000 2.307 200 V HA -0.246 3.875 4.120 0.002 0.000 0.245 200 V C 2.475 178.543 176.094 -0.043 0.000 1.045 200 V CA 2.287 64.579 62.300 -0.012 0.000 1.024 200 V CB -1.689 30.145 31.823 0.019 0.000 0.651 200 V HN 0.099 nan 8.190 nan 0.000 0.449 201 A N -0.953 121.830 122.820 -0.062 0.000 1.902 201 A HA -0.271 4.050 4.320 0.002 0.000 0.217 201 A C 2.173 179.691 177.584 -0.109 0.000 1.181 201 A CA 2.089 54.094 52.037 -0.053 0.000 0.623 201 A CB -0.807 18.180 19.000 -0.021 0.000 0.818 201 A HN 0.636 nan 8.150 nan 0.000 0.443 202 Y N 1.175 121.220 120.300 -0.426 0.000 2.181 202 Y HA -0.240 4.311 4.550 0.002 0.000 0.288 202 Y C 2.210 177.985 175.900 -0.207 0.000 1.146 202 Y CA 2.026 59.865 58.100 -0.434 0.000 1.164 202 Y CB -0.443 37.538 38.460 -0.798 0.000 0.982 202 Y HN 0.374 nan 8.280 nan 0.000 0.515 203 N N 0.440 119.014 118.700 -0.210 0.000 2.192 203 N HA -0.197 4.544 4.740 0.002 0.000 0.188 203 N C 1.730 177.112 175.510 -0.212 0.000 1.013 203 N CA 1.639 54.562 53.050 -0.212 0.000 0.863 203 N CB -0.478 37.960 38.487 -0.083 0.000 0.990 203 N HN 0.497 nan 8.380 nan 0.000 0.430 204 L N -0.211 120.931 121.223 -0.135 0.000 2.131 204 L HA -0.120 4.221 4.340 0.002 0.000 0.210 204 L C 1.607 178.460 176.870 -0.028 0.000 1.092 204 L CA 0.850 55.655 54.840 -0.058 0.000 0.759 204 L CB -0.294 41.775 42.059 0.017 0.000 0.903 204 L HN 0.284 nan 8.230 nan 0.000 0.435 205 I N -4.821 115.710 120.570 -0.066 0.000 4.070 205 I HA 0.057 4.228 4.170 0.002 0.000 0.328 205 I C 2.050 178.072 176.117 -0.158 0.000 1.298 205 I CA 0.382 61.747 61.300 0.108 0.000 1.173 205 I CB -0.385 37.736 38.000 0.202 0.000 1.051 205 I HN -0.048 nan 8.210 nan 0.000 0.409 206 K N 1.935 122.047 120.400 -0.481 0.000 2.107 206 K HA -0.159 4.162 4.320 0.002 0.000 0.211 206 K C -0.608 175.783 176.600 -0.348 0.000 1.049 206 K CA 2.396 58.353 56.287 -0.549 0.000 0.927 206 K CB -1.095 31.051 32.500 -0.590 0.000 0.714 206 K HN 0.323 nan 8.250 nan 0.000 0.452 207 P HA -0.109 nan 4.420 nan 0.000 0.222 207 P C 0.476 177.494 177.300 -0.470 0.000 1.147 207 P CA 1.086 63.901 63.100 -0.475 0.000 0.790 207 P CB -0.001 31.314 31.700 -0.642 0.000 0.780 208 F N -1.436 118.420 119.950 -0.157 0.000 2.789 208 F HA 0.135 4.663 4.527 0.002 0.000 0.300 208 F C 1.177 176.884 175.800 -0.155 0.000 1.132 208 F CA 0.076 57.984 58.000 -0.154 0.000 1.404 208 F CB -0.623 38.269 39.000 -0.179 0.000 1.114 208 F HN -0.206 nan 8.300 nan 0.000 0.584 209 L N 0.400 121.609 121.223 -0.022 0.000 2.307 209 L HA 0.342 4.683 4.340 0.002 0.000 0.282 209 L C 0.780 177.622 176.870 -0.047 0.000 1.051 209 L CA -0.942 53.878 54.840 -0.034 0.000 0.804 209 L CB 1.193 43.228 42.059 -0.040 0.000 1.197 209 L HN 0.002 nan 8.230 nan 0.000 0.431 210 S N 0.661 116.336 115.700 -0.041 0.000 2.584 210 S HA 0.043 4.514 4.470 0.002 0.000 0.270 210 S C 0.817 175.392 174.600 -0.041 0.000 1.346 210 S CA -0.463 57.705 58.200 -0.054 0.000 1.018 210 S CB 1.367 64.522 63.200 -0.075 0.000 0.899 210 S HN 0.696 nan 8.310 nan 0.000 0.542 211 E N 0.640 120.814 120.200 -0.044 0.000 2.153 211 E HA -0.124 4.227 4.350 0.002 0.000 0.194 211 E C 1.440 178.021 176.600 -0.031 0.000 0.988 211 E CA 1.473 57.853 56.400 -0.032 0.000 0.811 211 E CB -0.262 29.418 29.700 -0.033 0.000 0.746 211 E HN 0.888 nan 8.360 nan 0.000 0.466 212 D N -1.303 119.069 120.400 -0.046 0.000 2.104 212 D HA -0.150 4.490 4.640 0.002 0.000 0.194 212 D C 1.674 177.951 176.300 -0.038 0.000 0.994 212 D CA 1.836 55.806 54.000 -0.050 0.000 0.830 212 D CB -0.051 40.704 40.800 -0.075 0.000 0.959 212 D HN 0.083 nan 8.370 nan 0.000 0.452 213 T N -0.379 114.160 114.554 -0.025 0.000 2.708 213 T HA -0.110 4.241 4.350 0.002 0.000 0.266 213 T C 2.004 176.704 174.700 -0.001 0.000 1.037 213 T CA 1.073 63.171 62.100 -0.003 0.000 1.146 213 T CB -0.194 68.688 68.868 0.023 0.000 0.865 213 T HN 0.157 nan 8.240 nan 0.000 0.435 214 R N 0.909 121.419 120.500 0.016 0.000 2.091 214 R HA -0.019 4.322 4.340 0.002 0.000 0.238 214 R C 2.562 178.869 176.300 0.012 0.000 1.136 214 R CA 1.208 57.342 56.100 0.056 0.000 0.959 214 R CB -0.152 30.188 30.300 0.068 0.000 0.856 214 R HN 0.302 nan 8.270 nan 0.000 0.437 215 K N 0.571 120.964 120.400 -0.012 0.000 2.280 215 K HA -0.143 4.178 4.320 0.002 0.000 0.202 215 K C 1.486 178.051 176.600 -0.057 0.000 1.047 215 K CA 1.199 57.468 56.287 -0.031 0.000 0.942 215 K CB 0.102 32.583 32.500 -0.032 0.000 0.739 215 K HN 0.104 nan 8.250 nan 0.000 0.457 216 K N 0.129 120.487 120.400 -0.070 0.000 2.404 216 K HA 0.154 4.475 4.320 0.002 0.000 0.194 216 K C 0.125 176.628 176.600 -0.162 0.000 1.023 216 K CA -0.015 56.203 56.287 -0.116 0.000 1.094 216 K CB 0.433 32.869 32.500 -0.106 0.000 0.841 216 K HN 0.033 nan 8.250 nan 0.000 0.523 217 I N 2.011 122.508 120.570 -0.121 0.000 2.396 217 I HA 0.100 4.271 4.170 0.002 0.000 0.289 217 I C -0.178 175.854 176.117 -0.142 0.000 1.056 217 I CA 0.175 61.391 61.300 -0.140 0.000 1.365 217 I CB 0.752 38.691 38.000 -0.102 0.000 1.407 217 I HN -0.068 nan 8.210 nan 0.000 0.509 218 M N 6.890 126.393 119.600 -0.160 0.000 2.085 218 M HA 0.347 4.828 4.480 0.002 0.000 0.309 218 M C -0.888 175.392 176.300 -0.032 0.000 0.947 218 M CA -0.730 54.521 55.300 -0.081 0.000 0.918 218 M CB 1.874 34.434 32.600 -0.067 0.000 1.504 218 M HN 0.192 nan 8.290 nan 0.000 0.420 219 V N 5.375 125.245 119.914 -0.074 0.000 2.427 219 V HA 0.312 4.433 4.120 0.002 0.000 0.268 219 V C 0.324 176.391 176.094 -0.046 0.000 1.046 219 V CA -0.281 61.933 62.300 -0.142 0.000 0.970 219 V CB 0.486 32.171 31.823 -0.231 0.000 1.001 219 V HN 0.732 nan 8.190 nan 0.000 0.476 220 L N 4.028 125.242 121.223 -0.014 0.000 2.416 220 L HA 0.717 5.058 4.340 0.002 0.000 0.262 220 L C 1.097 177.997 176.870 0.049 0.000 1.093 220 L CA -0.133 54.750 54.840 0.071 0.000 0.801 220 L CB 1.105 43.264 42.059 0.165 0.000 1.191 220 L HN 0.728 nan 8.230 nan 0.000 0.459 221 G N -0.567 108.297 108.800 0.107 0.000 2.940 221 G HA2 0.451 4.412 3.960 0.002 0.000 0.164 221 G HA3 0.451 4.412 3.960 0.002 0.000 0.164 221 G C 0.728 175.746 174.900 0.196 0.000 1.326 221 G CA 0.246 45.407 45.100 0.102 0.000 1.020 221 G HN 0.694 nan 8.290 nan 0.000 0.586 222 A N 0.212 123.120 122.820 0.147 0.000 1.969 222 A HA -0.033 4.288 4.320 0.002 0.000 0.218 222 A C 1.776 179.421 177.584 0.103 0.000 1.169 222 A CA 1.820 53.955 52.037 0.164 0.000 0.635 222 A CB -0.563 18.487 19.000 0.083 0.000 0.810 222 A HN 0.632 nan 8.150 nan 0.000 0.445 223 N N 0.467 119.198 118.700 0.051 0.000 2.410 223 N HA -0.079 4.662 4.740 0.002 0.000 0.231 223 N C 1.122 176.599 175.510 -0.055 0.000 1.172 223 N CA 0.290 53.310 53.050 -0.050 0.000 0.849 223 N CB -0.870 37.599 38.487 -0.031 0.000 1.116 223 N HN 0.860 nan 8.380 nan 0.000 0.485 224 W N 0.958 122.247 121.300 -0.019 0.000 2.363 224 W HA -0.036 4.625 4.660 0.001 0.000 0.296 224 W C 0.810 177.303 176.519 -0.042 0.000 1.212 224 W CA 0.289 57.616 57.345 -0.029 0.000 1.260 224 W CB -0.692 28.765 29.460 -0.005 0.000 1.131 224 W HN 0.042 nan 8.180 nan 0.000 0.530 225 K N 0.931 120.863 120.400 -0.780 0.000 2.063 225 K HA -0.205 4.116 4.320 0.002 0.000 0.208 225 K C 2.049 178.486 176.600 -0.272 0.000 1.048 225 K CA 2.093 58.008 56.287 -0.619 0.000 0.928 225 K CB -0.421 31.580 32.500 -0.832 0.000 0.713 225 K HN 0.158 nan 8.250 nan 0.000 0.442 226 E N 0.469 120.526 120.200 -0.239 0.000 2.058 226 E HA -0.198 4.153 4.350 0.002 0.000 0.194 226 E C 1.979 178.505 176.600 -0.124 0.000 0.997 226 E CA 1.378 57.688 56.400 -0.150 0.000 0.801 226 E CB 0.100 29.728 29.700 -0.121 0.000 0.746 226 E HN 0.052 nan 8.360 nan 0.000 0.450 227 V N 1.219 121.075 119.914 -0.097 0.000 2.295 227 V HA -0.271 3.850 4.120 0.002 0.000 0.246 227 V C 2.356 178.354 176.094 -0.160 0.000 1.049 227 V CA 1.477 63.719 62.300 -0.096 0.000 1.024 227 V CB -0.490 31.315 31.823 -0.029 0.000 0.648 227 V HN 0.325 nan 8.190 nan 0.000 0.447 228 L N -0.484 120.635 121.223 -0.174 0.000 2.081 228 L HA -0.221 4.120 4.340 0.002 0.000 0.212 228 L C 2.255 179.079 176.870 -0.076 0.000 1.080 228 L CA 1.593 56.333 54.840 -0.167 0.000 0.754 228 L CB -0.618 41.423 42.059 -0.030 0.000 0.893 228 L HN 0.324 nan 8.230 nan 0.000 0.433 229 L N -0.588 120.581 121.223 -0.090 0.000 2.610 229 L HA -0.085 4.256 4.340 0.002 0.000 0.232 229 L C 2.143 178.937 176.870 -0.127 0.000 1.149 229 L CA 0.463 55.258 54.840 -0.075 0.000 0.872 229 L CB -0.329 41.688 42.059 -0.071 0.000 0.992 229 L HN 0.197 nan 8.230 nan 0.000 0.447 230 K N -0.915 119.337 120.400 -0.247 0.000 2.365 230 K HA -0.040 4.281 4.320 0.002 0.000 0.199 230 K C 1.277 177.596 176.600 -0.467 0.000 1.045 230 K CA 0.701 56.740 56.287 -0.413 0.000 0.962 230 K CB 0.118 32.251 32.500 -0.613 0.000 0.759 230 K HN 0.399 nan 8.250 nan 0.000 0.469 231 H N -1.383 117.690 119.070 0.004 0.000 3.255 231 H HA 0.307 4.864 4.556 0.001 0.000 0.256 231 H C 0.063 175.432 175.328 0.068 0.000 1.049 231 H CA 0.141 56.224 56.048 0.058 0.000 1.202 231 H CB 1.178 31.005 29.762 0.107 0.000 1.497 231 H HN -0.036 nan 8.280 nan 0.000 0.503 232 I N 0.814 121.464 120.570 0.132 0.000 2.569 232 I HA 0.125 4.296 4.170 0.002 0.000 0.290 232 I C 0.136 176.301 176.117 0.080 0.000 1.088 232 I CA -0.844 60.528 61.300 0.121 0.000 1.047 232 I CB 2.692 40.769 38.000 0.129 0.000 1.237 232 I HN -0.119 nan 8.210 nan 0.000 0.421 233 S N 6.955 122.706 115.700 0.085 0.000 2.549 233 S HA 0.175 4.646 4.470 0.002 0.000 0.286 233 S C -1.230 173.407 174.600 0.061 0.000 1.314 233 S CA -0.830 57.408 58.200 0.064 0.000 1.062 233 S CB 0.737 63.980 63.200 0.071 0.000 0.865 233 S HN 0.454 nan 8.310 nan 0.000 0.498 234 P HA -0.193 nan 4.420 nan 0.000 0.216 234 P C 0.835 178.163 177.300 0.047 0.000 1.154 234 P CA 1.630 64.751 63.100 0.034 0.000 0.865 234 P CB -0.270 31.438 31.700 0.013 0.000 0.789 235 D N -1.112 119.317 120.400 0.047 0.000 2.378 235 D HA -0.150 4.491 4.640 0.002 0.000 0.222 235 D C 1.544 177.884 176.300 0.068 0.000 0.980 235 D CA 0.837 54.867 54.000 0.050 0.000 0.907 235 D CB -0.836 39.991 40.800 0.045 0.000 0.899 235 D HN 0.166 nan 8.370 nan 0.000 0.527 236 Q N -0.007 119.845 119.800 0.087 0.000 2.392 236 Q HA 0.183 4.524 4.340 0.002 0.000 0.203 236 Q C -0.047 176.021 176.000 0.114 0.000 0.917 236 Q CA 0.094 55.959 55.803 0.105 0.000 0.939 236 Q CB 1.438 30.256 28.738 0.133 0.000 1.063 236 Q HN 0.228 nan 8.270 nan 0.000 0.516 237 V N 2.679 122.662 119.914 0.115 0.000 2.448 237 V HA 0.307 4.428 4.120 0.002 0.000 0.295 237 V C -2.316 173.848 176.094 0.116 0.000 1.025 237 V CA -2.244 60.154 62.300 0.163 0.000 0.859 237 V CB 1.693 33.627 31.823 0.186 0.000 0.988 237 V HN -0.040 nan 8.190 nan 0.000 0.431 238 P HA 0.014 nan 4.420 nan 0.000 0.266 238 P C 1.153 178.503 177.300 0.083 0.000 1.193 238 P CA 0.252 63.394 63.100 0.069 0.000 0.770 238 P CB 0.628 32.377 31.700 0.082 0.000 0.836 239 V N 2.208 122.135 119.914 0.021 0.000 2.380 239 V HA -0.276 3.845 4.120 0.002 0.000 0.251 239 V C 2.313 178.381 176.094 -0.043 0.000 1.063 239 V CA 2.391 64.684 62.300 -0.012 0.000 1.055 239 V CB -1.108 30.694 31.823 -0.034 0.000 0.657 239 V HN 0.639 nan 8.190 nan 0.000 0.455 240 E N -0.008 120.143 120.200 -0.082 0.000 2.187 240 E HA -0.240 4.111 4.350 0.002 0.000 0.199 240 E C 1.417 177.803 176.600 -0.357 0.000 1.004 240 E CA 1.855 58.105 56.400 -0.251 0.000 0.813 240 E CB -0.275 29.222 29.700 -0.339 0.000 0.736 240 E HN 0.796 nan 8.360 nan 0.000 0.468 241 Y N -1.992 118.406 120.300 0.163 0.000 2.636 241 Y HA 0.393 4.943 4.550 0.001 0.000 0.260 241 Y C 1.274 177.238 175.900 0.107 0.000 1.177 241 Y CA 0.092 58.386 58.100 0.324 0.000 1.209 241 Y CB 1.310 40.023 38.460 0.421 0.000 1.166 241 Y HN 0.177 nan 8.280 nan 0.000 0.531 242 G N -0.631 108.200 108.800 0.051 0.000 2.184 242 G HA2 -0.198 3.763 3.960 0.002 0.000 0.206 242 G HA3 -0.198 3.763 3.960 0.002 0.000 0.206 242 G C 0.715 175.603 174.900 -0.020 0.000 0.995 242 G CA -0.251 44.807 45.100 -0.069 0.000 0.651 242 G HN 0.674 nan 8.290 nan 0.000 0.511 243 G N -0.667 108.159 108.800 0.043 0.000 2.574 243 G HA2 0.586 4.546 3.960 0.002 0.000 0.248 243 G HA3 0.586 4.546 3.960 0.002 0.000 0.248 243 G C 1.061 175.970 174.900 0.016 0.000 1.422 243 G CA 1.202 46.325 45.100 0.038 0.000 1.051 243 G HN 1.148 nan 8.290 nan 0.000 0.560 244 T N -2.686 111.880 114.554 0.020 0.000 3.084 244 T HA 0.342 4.693 4.350 0.002 0.000 0.270 244 T C 0.823 175.529 174.700 0.011 0.000 1.008 244 T CA -0.189 61.916 62.100 0.008 0.000 0.900 244 T CB -0.082 68.789 68.868 0.005 0.000 1.084 244 T HN 0.294 nan 8.240 nan 0.000 0.538 245 M N 3.815 123.428 119.600 0.021 0.000 2.211 245 M HA 0.405 4.886 4.480 0.002 0.000 0.356 245 M C -0.219 176.082 176.300 0.002 0.000 1.216 245 M CA 0.167 55.477 55.300 0.016 0.000 1.134 245 M CB 0.969 33.583 32.600 0.023 0.000 1.564 245 M HN 0.445 nan 8.290 nan 0.000 0.463 246 T N 0.432 114.984 114.554 -0.003 0.000 2.887 246 T HA 0.437 4.788 4.350 0.002 0.000 0.292 246 T C -0.563 174.130 174.700 -0.011 0.000 1.087 246 T CA -1.141 60.952 62.100 -0.013 0.000 1.009 246 T CB 1.263 70.121 68.868 -0.018 0.000 1.203 246 T HN 0.578 nan 8.240 nan 0.000 0.518 247 D N 1.983 122.373 120.400 -0.017 0.000 2.419 247 D HA 0.159 4.800 4.640 0.002 0.000 0.236 247 D C -1.360 174.933 176.300 -0.012 0.000 1.165 247 D CA -1.377 52.614 54.000 -0.015 0.000 0.882 247 D CB 0.882 41.670 40.800 -0.020 0.000 1.201 247 D HN 0.323 nan 8.370 nan 0.000 0.443 248 P HA -0.137 nan 4.420 nan 0.000 0.220 248 P C 0.689 177.983 177.300 -0.010 0.000 1.144 248 P CA 1.110 64.206 63.100 -0.006 0.000 0.800 248 P CB 0.144 31.842 31.700 -0.003 0.000 0.772 249 D N -2.837 117.555 120.400 -0.014 0.000 2.339 249 D HA 0.078 4.719 4.640 0.002 0.000 0.217 249 D C 1.304 177.592 176.300 -0.021 0.000 1.050 249 D CA 0.699 54.690 54.000 -0.016 0.000 0.856 249 D CB -0.112 40.678 40.800 -0.018 0.000 0.922 249 D HN 0.221 nan 8.370 nan 0.000 0.518 250 G N 1.317 110.105 108.800 -0.022 0.000 2.232 250 G HA2 -0.278 3.683 3.960 0.002 0.000 0.226 250 G HA3 -0.278 3.683 3.960 0.002 0.000 0.226 250 G C 0.199 175.078 174.900 -0.034 0.000 0.996 250 G CA -0.189 44.895 45.100 -0.025 0.000 0.626 250 G HN 0.421 nan 8.290 nan 0.000 0.509 251 N N 2.101 120.778 118.700 -0.039 0.000 2.411 251 N HA 0.169 4.910 4.740 0.002 0.000 0.265 251 N C -0.596 174.880 175.510 -0.058 0.000 1.266 251 N CA -0.487 52.529 53.050 -0.056 0.000 0.889 251 N CB 1.470 39.920 38.487 -0.061 0.000 1.069 251 N HN 0.216 nan 8.380 nan 0.000 0.476 252 P HA -0.028 nan 4.420 nan 0.000 0.233 252 P C 0.303 177.561 177.300 -0.070 0.000 1.167 252 P CA 0.972 64.032 63.100 -0.066 0.000 0.770 252 P CB 0.385 32.037 31.700 -0.079 0.000 0.837 253 K N -1.040 119.297 120.400 -0.105 0.000 2.426 253 K HA 0.111 4.432 4.320 0.002 0.000 0.193 253 K C 0.247 176.877 176.600 0.050 0.000 1.028 253 K CA 0.071 56.301 56.287 -0.095 0.000 1.047 253 K CB -0.457 31.798 32.500 -0.408 0.000 0.821 253 K HN -0.009 nan 8.250 nan 0.000 0.513 254 C N 2.301 121.601 119.300 0.001 0.000 4.056 254 C HA -0.138 4.323 4.460 0.002 0.000 0.302 254 C C 1.177 176.192 174.990 0.042 0.000 1.356 254 C CA 0.284 59.303 59.018 0.002 0.000 2.074 254 C CB -1.943 25.777 27.740 -0.034 0.000 1.328 254 C HN 0.498 nan 8.230 nan 0.000 0.684 255 K N 0.892 121.325 120.400 0.054 0.000 2.365 255 K HA -0.104 4.217 4.320 0.002 0.000 0.199 255 K C 1.928 178.540 176.600 0.021 0.000 1.045 255 K CA 1.397 57.737 56.287 0.088 0.000 0.962 255 K CB -0.078 32.448 32.500 0.044 0.000 0.759 255 K HN 0.911 nan 8.250 nan 0.000 0.469 256 S N 0.925 116.623 115.700 -0.002 0.000 2.474 256 S HA -0.083 4.388 4.470 0.002 0.000 0.235 256 S C 1.629 176.213 174.600 -0.026 0.000 0.997 256 S CA 0.895 59.087 58.200 -0.013 0.000 0.949 256 S CB 0.048 63.241 63.200 -0.011 0.000 0.766 256 S HN 0.270 nan 8.310 nan 0.000 0.517 257 K N -0.242 120.132 120.400 -0.044 0.000 2.380 257 K HA 0.419 4.740 4.320 0.002 0.000 0.200 257 K C -0.074 176.434 176.600 -0.152 0.000 1.201 257 K CA 0.216 56.455 56.287 -0.080 0.000 0.916 257 K CB 0.476 32.922 32.500 -0.089 0.000 1.187 257 K HN 0.329 nan 8.250 nan 0.000 0.498 258 I N 2.386 122.855 120.570 -0.168 0.000 2.339 258 I HA 0.133 4.304 4.170 0.002 0.000 0.290 258 I C -0.424 175.536 176.117 -0.263 0.000 0.994 258 I CA -0.842 60.261 61.300 -0.329 0.000 1.191 258 I CB 1.285 39.001 38.000 -0.474 0.000 1.343 258 I HN 0.084 nan 8.210 nan 0.000 0.458 259 N N 5.322 123.836 118.700 -0.310 0.000 2.472 259 N HA 0.120 4.861 4.740 0.002 0.000 0.277 259 N C -0.604 174.719 175.510 -0.312 0.000 1.081 259 N CA 0.057 52.995 53.050 -0.187 0.000 0.973 259 N CB 0.879 39.282 38.487 -0.140 0.000 1.105 259 N HN 0.449 nan 8.380 nan 0.000 0.470 260 Y N 2.330 122.590 120.300 -0.068 0.000 2.658 260 Y HA 0.251 4.802 4.550 0.001 0.000 0.276 260 Y C 1.556 177.453 175.900 -0.005 0.000 1.167 260 Y CA 0.401 58.478 58.100 -0.039 0.000 1.230 260 Y CB 0.149 38.590 38.460 -0.031 0.000 1.144 260 Y HN 0.846 nan 8.280 nan 0.000 0.529 261 G N 0.577 109.432 108.800 0.091 0.000 2.550 261 G HA2 0.109 4.070 3.960 0.002 0.000 0.277 261 G HA3 0.109 4.070 3.960 0.002 0.000 0.277 261 G C 0.297 175.325 174.900 0.214 0.000 1.190 261 G CA -0.030 45.145 45.100 0.125 0.000 0.971 261 G HN 1.283 nan 8.290 nan 0.000 0.559 262 G N -1.883 107.015 108.800 0.164 0.000 2.440 262 G HA2 0.442 4.403 3.960 0.002 0.000 0.684 262 G HA3 0.442 4.403 3.960 0.002 0.000 0.684 262 G C -0.957 173.961 174.900 0.032 0.000 1.309 262 G CA 0.510 45.694 45.100 0.140 0.000 0.931 262 G HN 1.267 nan 8.290 nan 0.000 0.612 263 D N -0.189 120.187 120.400 -0.040 0.000 2.390 263 D HA 0.432 5.073 4.640 0.002 0.000 0.249 263 D C 0.801 176.907 176.300 -0.323 0.000 1.144 263 D CA 0.128 54.049 54.000 -0.131 0.000 0.880 263 D CB 1.066 41.819 40.800 -0.079 0.000 1.182 263 D HN 0.411 nan 8.370 nan 0.000 0.451 264 I N 4.566 124.920 120.570 -0.359 0.000 2.517 264 I HA 0.098 4.269 4.170 0.002 0.000 0.285 264 I C -1.889 174.140 176.117 -0.146 0.000 1.106 264 I CA -1.462 59.529 61.300 -0.514 0.000 1.402 264 I CB 0.157 38.010 38.000 -0.245 0.000 1.399 264 I HN 0.118 nan 8.210 nan 0.000 0.535 265 P HA -0.016 nan 4.420 nan 0.000 0.264 265 P C 0.261 177.540 177.300 -0.036 0.000 1.183 265 P CA -0.131 62.979 63.100 0.017 0.000 0.763 265 P CB 0.399 32.189 31.700 0.149 0.000 0.807 266 R N 4.225 124.550 120.500 -0.292 0.000 2.200 266 R HA -0.197 4.144 4.340 0.002 0.000 0.234 266 R C 1.552 177.665 176.300 -0.312 0.000 1.127 266 R CA 1.634 57.345 56.100 -0.648 0.000 0.989 266 R CB -0.915 29.046 30.300 -0.564 0.000 0.869 266 R HN 0.442 nan 8.270 nan 0.000 0.459 267 K N -0.004 120.289 120.400 -0.179 0.000 2.280 267 K HA -0.173 4.148 4.320 0.002 0.000 0.202 267 K C 0.998 177.523 176.600 -0.125 0.000 1.047 267 K CA 1.433 57.616 56.287 -0.173 0.000 0.942 267 K CB -0.386 31.964 32.500 -0.250 0.000 0.739 267 K HN 0.331 nan 8.250 nan 0.000 0.457 268 Y N 0.558 120.911 120.300 0.089 0.000 2.516 268 Y HA 0.039 4.590 4.550 0.002 0.000 0.291 268 Y C 0.437 176.499 175.900 0.270 0.000 1.131 268 Y CA -0.200 58.001 58.100 0.168 0.000 1.281 268 Y CB -0.093 38.473 38.460 0.176 0.000 1.013 268 Y HN -0.048 nan 8.280 nan 0.000 0.554 269 Y N 0.271 120.672 120.300 0.167 0.000 2.511 269 Y HA 0.105 4.656 4.550 0.002 0.000 0.332 269 Y C 1.260 177.215 175.900 0.091 0.000 1.177 269 Y CA -0.517 57.669 58.100 0.143 0.000 1.422 269 Y CB 0.874 39.401 38.460 0.113 0.000 1.271 269 Y HN -0.119 nan 8.280 nan 0.000 0.550 270 V N 0.875 120.909 119.914 0.200 0.000 3.477 270 V HA 0.344 4.464 4.120 0.002 0.000 0.297 270 V C -0.060 176.059 176.094 0.042 0.000 1.433 270 V CA 0.008 62.374 62.300 0.111 0.000 1.052 270 V CB -0.066 31.817 31.823 0.099 0.000 0.895 270 V HN 0.837 nan 8.190 nan 0.000 0.438 271 R N 0.076 120.568 120.500 -0.013 0.000 2.716 271 R HA 0.500 4.841 4.340 0.002 0.000 0.271 271 R C -1.117 174.955 176.300 -0.380 0.000 1.028 271 R CA 0.114 56.123 56.100 -0.152 0.000 0.883 271 R CB 0.854 31.058 30.300 -0.159 0.000 1.250 271 R HN 0.119 nan 8.270 nan 0.000 0.465 272 D N -0.386 119.735 120.400 -0.465 0.000 2.431 272 D HA 0.069 4.710 4.640 0.002 0.000 0.213 272 D C -0.325 175.409 176.300 -0.943 0.000 1.130 272 D CA 0.065 53.680 54.000 -0.641 0.000 0.834 272 D CB 0.429 41.097 40.800 -0.219 0.000 0.985 272 D HN 0.605 nan 8.370 nan 0.000 0.504 273 Q N -0.906 118.363 119.800 -0.886 0.000 2.702 273 Q HA 0.485 4.826 4.340 0.002 0.000 0.289 273 Q C -1.182 174.758 176.000 -0.099 0.000 0.923 273 Q CA -1.216 54.357 55.803 -0.383 0.000 0.787 273 Q CB 1.612 30.294 28.738 -0.094 0.000 1.476 273 Q HN -0.023 nan 8.270 nan 0.000 0.402 274 V N -1.953 118.090 119.914 0.216 0.000 3.093 274 V HA 0.582 4.703 4.120 0.002 0.000 0.320 274 V C -0.187 175.948 176.094 0.068 0.000 1.093 274 V CA -1.190 61.201 62.300 0.152 0.000 1.016 274 V CB 1.373 33.315 31.823 0.199 0.000 1.096 274 V HN 0.759 nan 8.190 nan 0.000 0.452 275 K N 1.639 122.055 120.400 0.026 0.000 2.489 275 K HA 0.272 4.593 4.320 0.002 0.000 0.278 275 K C -0.446 176.124 176.600 -0.050 0.000 1.000 275 K CA 0.448 56.734 56.287 -0.002 0.000 1.012 275 K CB 0.253 32.748 32.500 -0.009 0.000 0.903 275 K HN 0.730 nan 8.250 nan 0.000 0.485 276 Q N 1.576 121.328 119.800 -0.078 0.000 2.416 276 Q HA 0.247 4.588 4.340 0.002 0.000 0.281 276 Q C -1.219 174.586 176.000 -0.325 0.000 1.067 276 Q CA -0.723 54.940 55.803 -0.234 0.000 0.809 276 Q CB 2.821 31.381 28.738 -0.295 0.000 1.418 276 Q HN 0.458 nan 8.270 nan 0.000 0.411 277 Q N 0.718 120.254 119.800 -0.440 0.000 2.399 277 Q HA 0.555 4.896 4.340 0.002 0.000 0.276 277 Q C -1.532 174.117 176.000 -0.585 0.000 1.098 277 Q CA -0.700 54.885 55.803 -0.363 0.000 0.827 277 Q CB 2.095 30.736 28.738 -0.162 0.000 1.386 277 Q HN 0.499 nan 8.270 nan 0.000 0.443 278 Y N -0.351 119.934 120.300 -0.025 0.000 2.462 278 Y HA 0.209 4.760 4.550 0.002 0.000 0.346 278 Y C 0.645 176.466 175.900 -0.131 0.000 0.976 278 Y CA -0.675 57.403 58.100 -0.036 0.000 1.044 278 Y CB 1.785 40.241 38.460 -0.007 0.000 1.230 278 Y HN 0.653 nan 8.280 nan 0.000 0.455 279 E N 0.796 120.963 120.200 -0.055 0.000 2.371 279 E HA 0.012 4.363 4.350 0.002 0.000 0.194 279 E C -0.357 175.822 176.600 -0.701 0.000 1.012 279 E CA 0.626 56.818 56.400 -0.347 0.000 0.860 279 E CB 0.304 29.790 29.700 -0.357 0.000 0.811 279 E HN 0.500 nan 8.360 nan 0.000 0.502 280 H N -1.262 117.619 119.070 -0.316 0.000 2.980 280 H HA 0.415 4.971 4.556 0.002 0.000 0.367 280 H C -1.060 173.938 175.328 -0.550 0.000 1.206 280 H CA -0.583 55.135 56.048 -0.551 0.000 1.126 280 H CB 2.132 31.246 29.762 -1.080 0.000 1.838 280 H HN -0.146 nan 8.280 nan 0.000 0.552 281 S N 1.061 116.636 115.700 -0.207 0.000 2.548 281 S HA 0.563 5.034 4.470 0.002 0.000 0.276 281 S C -1.227 173.338 174.600 -0.058 0.000 1.129 281 S CA -0.622 57.505 58.200 -0.121 0.000 0.931 281 S CB 0.769 63.925 63.200 -0.073 0.000 1.068 281 S HN 0.526 nan 8.310 nan 0.000 0.480 282 V N 2.402 122.281 119.914 -0.058 0.000 2.760 282 V HA 0.637 4.758 4.120 0.002 0.000 0.309 282 V C -0.687 175.335 176.094 -0.120 0.000 1.077 282 V CA -0.832 61.386 62.300 -0.136 0.000 0.910 282 V CB 1.739 33.338 31.823 -0.374 0.000 1.008 282 V HN 0.874 nan 8.190 nan 0.000 0.424 283 Q N 3.342 123.085 119.800 -0.094 0.000 2.322 283 Q HA 0.550 4.891 4.340 0.002 0.000 0.256 283 Q C -0.990 174.969 176.000 -0.067 0.000 0.960 283 Q CA -0.441 55.320 55.803 -0.069 0.000 0.934 283 Q CB 1.280 29.992 28.738 -0.043 0.000 1.200 283 Q HN 0.841 nan 8.270 nan 0.000 0.435 284 I N 2.895 123.430 120.570 -0.059 0.000 2.342 284 I HA 0.150 4.321 4.170 0.002 0.000 0.291 284 I C 0.439 176.535 176.117 -0.034 0.000 1.010 284 I CA -0.395 60.886 61.300 -0.031 0.000 1.308 284 I CB 1.512 39.505 38.000 -0.011 0.000 1.400 284 I HN 0.518 nan 8.210 nan 0.000 0.488 285 S N 5.939 121.620 115.700 -0.030 0.000 2.576 285 S HA 0.107 4.578 4.470 0.002 0.000 0.272 285 S C 0.355 174.913 174.600 -0.071 0.000 1.352 285 S CA -0.736 57.435 58.200 -0.049 0.000 1.021 285 S CB 0.285 63.456 63.200 -0.048 0.000 0.887 285 S HN 0.691 nan 8.310 nan 0.000 0.542 286 R N 0.338 120.780 120.500 -0.096 0.000 2.619 286 R HA 0.244 4.585 4.340 0.002 0.000 0.268 286 R C 0.981 177.205 176.300 -0.126 0.000 0.990 286 R CA 0.588 56.607 56.100 -0.134 0.000 1.092 286 R CB -0.866 29.311 30.300 -0.205 0.000 0.935 286 R HN 1.022 nan 8.270 nan 0.000 0.415 287 G N 1.512 110.245 108.800 -0.113 0.000 2.155 287 G HA2 -0.299 3.662 3.960 0.002 0.000 0.257 287 G HA3 -0.299 3.662 3.960 0.002 0.000 0.257 287 G C -0.305 174.567 174.900 -0.046 0.000 0.983 287 G CA 0.495 45.558 45.100 -0.062 0.000 0.676 287 G HN 0.714 nan 8.290 nan 0.000 0.528 288 S N -1.212 114.454 115.700 -0.057 0.000 2.709 288 S HA 0.917 5.388 4.470 0.002 0.000 0.302 288 S C 0.084 174.679 174.600 -0.008 0.000 1.127 288 S CA 0.126 58.310 58.200 -0.028 0.000 0.905 288 S CB 2.178 65.366 63.200 -0.020 0.000 1.151 288 S HN 1.437 nan 8.310 nan 0.000 0.510 289 S N 0.319 116.027 115.700 0.014 0.000 2.632 289 S HA 0.628 5.099 4.470 0.002 0.000 0.289 289 S C -1.467 173.194 174.600 0.101 0.000 1.115 289 S CA -0.745 57.483 58.200 0.047 0.000 0.889 289 S CB 1.609 64.806 63.200 -0.006 0.000 1.116 289 S HN 0.797 nan 8.310 nan 0.000 0.486 290 H N 0.738 119.826 119.070 0.030 0.000 2.744 290 H HA 0.383 4.940 4.556 0.002 0.000 0.339 290 H C -1.312 174.016 175.328 0.000 0.000 1.004 290 H CA -0.356 55.712 56.048 0.033 0.000 1.257 290 H CB 1.580 31.392 29.762 0.083 0.000 1.552 290 H HN 0.732 nan 8.280 nan 0.000 0.522 291 Q N 3.646 123.150 119.800 -0.492 0.000 2.257 291 Q HA 0.416 4.757 4.340 0.002 0.000 0.255 291 Q C -0.784 174.941 176.000 -0.458 0.000 0.920 291 Q CA -1.027 54.544 55.803 -0.386 0.000 0.927 291 Q CB 2.717 31.279 28.738 -0.294 0.000 1.229 291 Q HN 0.323 nan 8.270 nan 0.000 0.433 292 V N 2.234 121.986 119.914 -0.270 0.000 2.448 292 V HA 0.311 4.432 4.120 0.002 0.000 0.295 292 V C -0.453 175.578 176.094 -0.105 0.000 1.025 292 V CA -0.726 61.476 62.300 -0.164 0.000 0.859 292 V CB 1.664 33.456 31.823 -0.052 0.000 0.988 292 V HN 0.734 nan 8.190 nan 0.000 0.431 293 E N 3.271 123.358 120.200 -0.188 0.000 2.166 293 E HA 0.585 4.936 4.350 0.002 0.000 0.275 293 E C -1.960 174.479 176.600 -0.269 0.000 0.941 293 E CA -0.557 55.762 56.400 -0.135 0.000 0.784 293 E CB 1.410 31.029 29.700 -0.135 0.000 1.115 293 E HN 0.653 nan 8.360 nan 0.000 0.399 294 Y N 1.764 122.110 120.300 0.076 0.000 2.373 294 Y HA 0.163 4.714 4.550 0.001 0.000 0.336 294 Y C -0.239 175.728 175.900 0.112 0.000 0.979 294 Y CA -0.920 57.236 58.100 0.093 0.000 1.080 294 Y CB 1.874 40.398 38.460 0.107 0.000 1.190 294 Y HN 0.528 nan 8.280 nan 0.000 0.446 295 E N 3.313 123.634 120.200 0.201 0.000 2.290 295 E HA 0.373 4.724 4.350 0.002 0.000 0.277 295 E C -1.364 175.320 176.600 0.140 0.000 1.035 295 E CA -0.356 56.129 56.400 0.142 0.000 0.873 295 E CB 0.532 30.263 29.700 0.052 0.000 1.029 295 E HN 0.473 nan 8.360 nan 0.000 0.419 296 I N 5.843 126.510 120.570 0.160 0.000 2.355 296 I HA 0.120 4.291 4.170 0.002 0.000 0.288 296 I C 0.266 176.384 176.117 0.001 0.000 0.999 296 I CA -0.232 61.108 61.300 0.068 0.000 1.163 296 I CB 1.521 39.554 38.000 0.055 0.000 1.316 296 I HN 0.693 nan 8.210 nan 0.000 0.454 297 L N 6.701 127.813 121.223 -0.184 0.000 2.349 297 L HA 0.481 4.822 4.340 0.002 0.000 0.200 297 L C 0.219 176.987 176.870 -0.171 0.000 1.064 297 L CA 0.876 55.545 54.840 -0.285 0.000 0.821 297 L CB 0.057 41.760 42.059 -0.593 0.000 1.027 297 L HN 0.275 nan 8.230 nan 0.000 0.476 298 F N 2.442 122.429 119.950 0.061 0.000 2.412 298 F HA 0.377 4.905 4.527 0.002 0.000 0.348 298 F C -1.657 174.173 175.800 0.052 0.000 1.102 298 F CA -2.483 55.548 58.000 0.051 0.000 1.196 298 F CB 0.047 39.072 39.000 0.042 0.000 1.144 298 F HN 0.013 nan 8.300 nan 0.000 0.541 299 P HA 0.127 nan 4.420 nan 0.000 0.269 299 P C 0.585 177.968 177.300 0.139 0.000 1.209 299 P CA 0.328 63.521 63.100 0.156 0.000 0.776 299 P CB 1.025 32.802 31.700 0.127 0.000 0.876 300 G N 0.669 109.532 108.800 0.104 0.000 2.175 300 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 300 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 300 G C 0.207 175.152 174.900 0.076 0.000 0.982 300 G CA -0.183 44.968 45.100 0.085 0.000 0.641 300 G HN 0.686 nan 8.290 nan 0.000 0.527 301 C N 0.125 119.470 119.300 0.076 0.000 2.656 301 C HA 0.622 5.083 4.460 0.002 0.000 0.391 301 C C 1.010 176.004 174.990 0.006 0.000 1.300 301 C CA -0.329 58.718 59.018 0.049 0.000 2.302 301 C CB 1.223 28.990 27.740 0.045 0.000 2.655 301 C HN 0.425 nan 8.230 nan 0.000 0.656 302 V N 3.468 123.383 119.914 0.002 0.000 2.531 302 V HA 0.326 4.447 4.120 0.002 0.000 0.301 302 V C -0.396 175.692 176.094 -0.010 0.000 1.034 302 V CA -0.506 61.793 62.300 -0.001 0.000 0.865 302 V CB 1.499 33.331 31.823 0.015 0.000 0.995 302 V HN 0.570 nan 8.190 nan 0.000 0.424 303 L N 5.469 126.697 121.223 0.008 0.000 2.319 303 L HA 0.522 4.863 4.340 0.002 0.000 0.280 303 L C 0.178 177.154 176.870 0.176 0.000 1.099 303 L CA 0.405 55.294 54.840 0.082 0.000 0.828 303 L CB 0.722 42.865 42.059 0.139 0.000 1.150 303 L HN 0.679 nan 8.230 nan 0.000 0.442 304 R N 4.343 124.927 120.500 0.140 0.000 2.561 304 R HA 0.575 4.916 4.340 0.002 0.000 0.297 304 R C -1.735 174.702 176.300 0.229 0.000 0.969 304 R CA -0.655 55.468 56.100 0.039 0.000 0.879 304 R CB 1.358 31.645 30.300 -0.022 0.000 1.178 304 R HN 0.701 nan 8.270 nan 0.000 0.445 305 W N 3.044 124.433 121.300 0.148 0.000 3.031 305 W HA 0.482 5.143 4.660 0.001 0.000 0.337 305 W C -1.666 174.982 176.519 0.215 0.000 1.187 305 W CA -0.911 56.571 57.345 0.227 0.000 1.166 305 W CB 0.844 30.482 29.460 0.297 0.000 1.437 305 W HN 0.557 nan 8.180 nan 0.000 0.551 306 Q N 1.937 122.062 119.800 0.540 0.000 2.379 306 Q HA 0.786 5.127 4.340 0.002 0.000 0.278 306 Q C -1.499 174.911 176.000 0.682 0.000 1.068 306 Q CA -0.934 55.128 55.803 0.432 0.000 0.816 306 Q CB 2.919 31.845 28.738 0.313 0.000 1.387 306 Q HN 0.868 nan 8.270 nan 0.000 0.413 307 F N -0.555 119.627 119.950 0.386 0.000 2.668 307 F HA 0.795 5.323 4.527 0.001 0.000 0.309 307 F C -1.416 174.377 175.800 -0.012 0.000 1.117 307 F CA -1.252 56.846 58.000 0.162 0.000 0.951 307 F CB 1.651 40.778 39.000 0.212 0.000 1.323 307 F HN 0.778 nan 8.300 nan 0.000 0.451 308 M N 1.522 121.079 119.600 -0.071 0.000 2.658 308 M HA 0.917 5.398 4.480 0.002 0.000 0.295 308 M C -1.304 175.031 176.300 0.057 0.000 1.248 308 M CA -0.685 54.611 55.300 -0.007 0.000 0.843 308 M CB 2.407 34.947 32.600 -0.101 0.000 1.749 308 M HN 0.807 nan 8.290 nan 0.000 0.464 309 S N -1.194 114.583 115.700 0.129 0.000 2.634 309 S HA 0.542 5.013 4.470 0.002 0.000 0.296 309 S C -1.472 173.185 174.600 0.095 0.000 1.104 309 S CA -0.887 57.371 58.200 0.097 0.000 0.920 309 S CB 1.943 65.237 63.200 0.158 0.000 1.111 309 S HN 0.802 nan 8.310 nan 0.000 0.493 310 D N 0.264 120.694 120.400 0.050 0.000 2.373 310 D HA 0.455 5.096 4.640 0.002 0.000 0.227 310 D C 1.277 177.606 176.300 0.049 0.000 1.091 310 D CA 0.957 54.986 54.000 0.049 0.000 0.840 310 D CB 0.986 41.794 40.800 0.014 0.000 1.060 310 D HN 1.065 nan 8.370 nan 0.000 0.502 311 G N 2.777 111.635 108.800 0.097 0.000 2.257 311 G HA2 -0.213 3.748 3.960 0.002 0.000 0.267 311 G HA3 -0.213 3.748 3.960 0.002 0.000 0.267 311 G C 0.344 175.233 174.900 -0.019 0.000 0.984 311 G CA 0.633 45.780 45.100 0.077 0.000 0.626 311 G HN 0.900 nan 8.290 nan 0.000 0.540 312 A N -0.484 122.237 122.820 -0.165 0.000 2.609 312 A HA 0.652 4.973 4.320 0.002 0.000 0.291 312 A C -0.293 177.016 177.584 -0.459 0.000 1.096 312 A CA 0.387 52.137 52.037 -0.477 0.000 0.684 312 A CB 0.938 19.831 19.000 -0.179 0.000 1.282 312 A HN 0.890 nan 8.150 nan 0.000 0.412 313 D N 0.078 120.219 120.400 -0.432 0.000 2.384 313 D HA 0.474 5.114 4.640 0.002 0.000 0.244 313 D C -0.167 176.272 176.300 0.231 0.000 1.251 313 D CA -0.187 53.836 54.000 0.039 0.000 0.961 313 D CB 1.289 42.174 40.800 0.142 0.000 1.116 313 D HN 0.906 nan 8.370 nan 0.000 0.484 314 V N -1.325 118.813 119.914 0.375 0.000 3.087 314 V HA 0.655 4.776 4.120 0.002 0.000 0.306 314 V C 0.003 176.401 176.094 0.507 0.000 1.187 314 V CA -0.307 62.248 62.300 0.424 0.000 0.999 314 V CB 1.930 33.945 31.823 0.320 0.000 1.049 314 V HN 0.897 nan 8.190 nan 0.000 0.431 315 G N 2.559 111.667 108.800 0.514 0.000 2.448 315 G HA2 0.645 4.606 3.960 0.002 0.000 0.285 315 G HA3 0.645 4.606 3.960 0.002 0.000 0.285 315 G C -1.503 173.678 174.900 0.468 0.000 1.176 315 G CA -0.224 45.145 45.100 0.447 0.000 0.852 315 G HN 0.912 nan 8.290 nan 0.000 0.530 316 F N 0.510 120.623 119.950 0.272 0.000 2.615 316 F HA 0.659 5.187 4.527 0.002 0.000 0.312 316 F C -0.094 175.743 175.800 0.062 0.000 1.119 316 F CA -0.331 57.686 58.000 0.029 0.000 0.979 316 F CB 1.917 40.895 39.000 -0.037 0.000 1.266 316 F HN 0.900 nan 8.300 nan 0.000 0.444 317 G N 5.032 113.303 108.800 -0.881 0.000 2.677 317 G HA2 0.651 4.612 3.960 0.002 0.000 0.291 317 G HA3 0.651 4.612 3.960 0.002 0.000 0.291 317 G C -2.185 172.131 174.900 -0.974 0.000 1.435 317 G CA -0.827 43.830 45.100 -0.738 0.000 0.826 317 G HN 0.711 nan 8.290 nan 0.000 0.491 318 I N -0.042 119.997 120.570 -0.884 0.000 2.509 318 I HA 0.594 4.765 4.170 0.002 0.000 0.293 318 I C -1.097 174.599 176.117 -0.702 0.000 1.020 318 I CA -0.656 60.273 61.300 -0.618 0.000 1.088 318 I CB 2.137 39.866 38.000 -0.452 0.000 1.267 318 I HN 0.276 nan 8.210 nan 0.000 0.430 319 F N 5.189 125.022 119.950 -0.195 0.000 2.593 319 F HA 0.617 5.145 4.527 0.001 0.000 0.320 319 F C -0.628 175.045 175.800 -0.211 0.000 1.060 319 F CA -0.937 56.960 58.000 -0.171 0.000 0.940 319 F CB 1.788 40.683 39.000 -0.174 0.000 1.268 319 F HN 0.144 nan 8.300 nan 0.000 0.475 320 L N 2.454 123.628 121.223 -0.081 0.000 2.333 320 L HA 0.503 4.844 4.340 0.002 0.000 0.280 320 L C -0.564 176.213 176.870 -0.155 0.000 1.004 320 L CA -0.661 53.997 54.840 -0.303 0.000 0.820 320 L CB 1.274 43.057 42.059 -0.461 0.000 1.247 320 L HN 0.478 nan 8.230 nan 0.000 0.416 321 K N 3.528 123.833 120.400 -0.157 0.000 2.295 321 K HA 0.171 4.492 4.320 0.002 0.000 0.270 321 K C 0.350 176.897 176.600 -0.087 0.000 1.011 321 K CA -0.147 56.081 56.287 -0.099 0.000 0.953 321 K CB 1.010 33.459 32.500 -0.086 0.000 0.956 321 K HN 0.561 nan 8.250 nan 0.000 0.477 322 K N 1.291 121.652 120.400 -0.064 0.000 2.403 322 K HA 0.040 4.361 4.320 0.002 0.000 0.199 322 K C 0.337 176.912 176.600 -0.042 0.000 1.199 322 K CA 0.483 56.740 56.287 -0.050 0.000 0.924 322 K CB 0.903 33.379 32.500 -0.040 0.000 1.137 322 K HN 0.503 nan 8.250 nan 0.000 0.510 323 K N -0.041 120.333 120.400 -0.043 0.000 2.295 323 K HA 0.750 5.071 4.320 0.002 0.000 0.239 323 K C -0.477 176.100 176.600 -0.037 0.000 0.991 323 K CA -0.140 56.125 56.287 -0.036 0.000 0.845 323 K CB 0.808 33.287 32.500 -0.035 0.000 1.197 323 K HN 0.103 nan 8.250 nan 0.000 0.441 324 M N 0.971 120.553 119.600 -0.030 0.000 2.129 324 M HA 0.755 5.236 4.480 0.002 0.000 0.348 324 M C 0.930 177.213 176.300 -0.028 0.000 1.116 324 M CA 0.276 55.559 55.300 -0.028 0.000 1.022 324 M CB -0.224 32.363 32.600 -0.021 0.000 1.599 324 M HN 2.464 nan 8.290 nan 0.000 0.449 325 G N 1.017 109.798 108.800 -0.032 0.000 2.217 325 G HA2 0.137 4.097 3.960 0.002 0.000 0.126 325 G HA3 0.137 4.097 3.960 0.002 0.000 0.126 325 G C -0.153 174.723 174.900 -0.040 0.000 1.293 325 G CA -0.037 45.044 45.100 -0.032 0.000 1.219 325 G HN 1.396 nan 8.290 nan 0.000 0.477 326 E N 0.961 121.137 120.200 -0.041 0.000 2.569 326 E HA 0.339 4.690 4.350 0.002 0.000 0.258 326 E C 0.092 176.655 176.600 -0.061 0.000 1.390 326 E CA -0.420 55.951 56.400 -0.047 0.000 1.049 326 E CB 0.591 30.264 29.700 -0.044 0.000 1.009 326 E HN 0.513 nan 8.360 nan 0.000 0.580 327 R N 0.552 121.010 120.500 -0.070 0.000 2.638 327 R HA -0.041 4.300 4.340 0.002 0.000 0.268 327 R C 0.218 176.462 176.300 -0.092 0.000 1.006 327 R CA 0.697 56.743 56.100 -0.091 0.000 1.088 327 R CB 0.231 30.473 30.300 -0.096 0.000 0.950 327 R HN 0.516 nan 8.270 nan 0.000 0.419 328 Q N 2.108 121.840 119.800 -0.114 0.000 2.266 328 Q HA 0.292 4.633 4.340 0.002 0.000 0.261 328 Q C -0.295 175.609 176.000 -0.161 0.000 0.985 328 Q CA -0.887 54.844 55.803 -0.120 0.000 0.873 328 Q CB 2.128 30.796 28.738 -0.115 0.000 1.306 328 Q HN 0.321 nan 8.270 nan 0.000 0.447 329 R N 0.452 120.864 120.500 -0.146 0.000 2.643 329 R HA 0.082 4.423 4.340 0.002 0.000 0.270 329 R C 0.964 177.109 176.300 -0.258 0.000 1.061 329 R CA 0.304 56.298 56.100 -0.177 0.000 1.107 329 R CB 0.333 30.561 30.300 -0.121 0.000 0.999 329 R HN 0.822 nan 8.270 nan 0.000 0.460 330 A N 3.017 125.610 122.820 -0.379 0.000 1.927 330 A HA -0.193 4.128 4.320 0.002 0.000 0.220 330 A C 2.184 179.595 177.584 -0.289 0.000 1.185 330 A CA 2.117 53.771 52.037 -0.639 0.000 0.639 330 A CB -1.042 17.550 19.000 -0.680 0.000 0.820 330 A HN 0.934 nan 8.150 nan 0.000 0.451 331 G N -0.990 107.722 108.800 -0.147 0.000 2.470 331 G HA2 -0.143 3.818 3.960 0.002 0.000 0.220 331 G HA3 -0.143 3.818 3.960 0.002 0.000 0.220 331 G C 1.356 176.234 174.900 -0.036 0.000 1.121 331 G CA 0.923 45.993 45.100 -0.049 0.000 0.766 331 G HN 0.706 nan 8.290 nan 0.000 0.553 332 E N -0.530 119.626 120.200 -0.072 0.000 2.340 332 E HA 0.158 4.509 4.350 0.002 0.000 0.194 332 E C 1.137 177.715 176.600 -0.037 0.000 0.996 332 E CA -0.035 56.334 56.400 -0.053 0.000 0.869 332 E CB 0.150 29.809 29.700 -0.069 0.000 0.835 332 E HN 0.435 nan 8.360 nan 0.000 0.493 333 M N 0.475 120.053 119.600 -0.036 0.000 2.245 333 M HA 0.189 4.670 4.480 0.002 0.000 0.292 333 M C 0.255 176.614 176.300 0.098 0.000 1.176 333 M CA -0.062 55.248 55.300 0.016 0.000 1.035 333 M CB 0.937 33.542 32.600 0.008 0.000 1.440 333 M HN -0.277 nan 8.290 nan 0.000 0.494 334 T N 1.168 115.762 114.554 0.067 0.000 2.749 334 T HA 0.146 4.497 4.350 0.002 0.000 0.295 334 T C -0.345 174.366 174.700 0.018 0.000 0.936 334 T CA -0.330 61.788 62.100 0.030 0.000 1.060 334 T CB 0.142 68.990 68.868 -0.034 0.000 0.904 334 T HN 0.476 nan 8.240 nan 0.000 0.500 335 E N 2.920 123.099 120.200 -0.035 0.000 2.105 335 E HA 0.254 4.605 4.350 0.002 0.000 0.285 335 E C 1.007 177.445 176.600 -0.269 0.000 1.055 335 E CA -0.453 55.762 56.400 -0.309 0.000 0.843 335 E CB 0.453 29.997 29.700 -0.259 0.000 1.067 335 E HN 0.537 nan 8.360 nan 0.000 0.398 336 V N 2.946 122.671 119.914 -0.316 0.000 3.263 336 V HA 0.264 4.385 4.120 0.002 0.000 0.248 336 V C 0.199 176.214 176.094 -0.131 0.000 1.145 336 V CA -0.057 62.157 62.300 -0.143 0.000 1.107 336 V CB 0.248 32.056 31.823 -0.026 0.000 0.797 336 V HN 0.434 nan 8.190 nan 0.000 0.467 337 L N 2.611 123.680 121.223 -0.258 0.000 2.342 337 L HA 0.755 5.096 4.340 0.002 0.000 0.276 337 L C -2.852 173.853 176.870 -0.276 0.000 0.997 337 L CA -2.192 52.542 54.840 -0.177 0.000 0.838 337 L CB 1.474 43.465 42.059 -0.113 0.000 1.224 337 L HN -0.007 nan 8.230 nan 0.000 0.416 338 P HA 0.036 nan 4.420 nan 0.000 0.265 338 P C -0.841 176.401 177.300 -0.096 0.000 1.193 338 P CA 0.037 63.050 63.100 -0.145 0.000 0.765 338 P CB 0.350 32.018 31.700 -0.054 0.000 0.823 339 N N 2.815 121.462 118.700 -0.087 0.000 2.412 339 N HA 0.004 4.745 4.740 0.002 0.000 0.258 339 N C -0.482 175.050 175.510 0.036 0.000 1.236 339 N CA 0.670 53.727 53.050 0.011 0.000 0.882 339 N CB 0.108 38.650 38.487 0.093 0.000 1.066 339 N HN 0.377 nan 8.380 nan 0.000 0.465 340 Q N 2.358 122.204 119.800 0.076 0.000 2.462 340 Q HA 0.374 4.714 4.340 0.002 0.000 0.285 340 Q C -1.118 174.813 176.000 -0.114 0.000 1.035 340 Q CA -0.822 54.926 55.803 -0.090 0.000 0.799 340 Q CB 1.498 30.090 28.738 -0.244 0.000 1.452 340 Q HN 0.558 nan 8.270 nan 0.000 0.404 341 R N 1.373 121.756 120.500 -0.194 0.000 2.410 341 R HA 0.430 4.771 4.340 0.002 0.000 0.288 341 R C -1.250 174.931 176.300 -0.198 0.000 1.051 341 R CA -0.007 56.049 56.100 -0.073 0.000 1.021 341 R CB 0.818 31.041 30.300 -0.128 0.000 1.032 341 R HN 0.440 nan 8.270 nan 0.000 0.481 342 Y N 0.348 120.812 120.300 0.272 0.000 2.462 342 Y HA 0.239 4.790 4.550 0.002 0.000 0.346 342 Y C 0.371 176.448 175.900 0.295 0.000 0.976 342 Y CA -1.037 57.232 58.100 0.281 0.000 1.044 342 Y CB 1.685 40.368 38.460 0.373 0.000 1.230 342 Y HN 0.461 nan 8.280 nan 0.000 0.455 343 N N 1.254 120.191 118.700 0.395 0.000 3.243 343 N HA -0.002 4.739 4.740 0.002 0.000 0.310 343 N C 0.519 176.230 175.510 0.336 0.000 1.313 343 N CA 0.100 53.390 53.050 0.401 0.000 1.204 343 N CB 0.215 38.830 38.487 0.214 0.000 1.483 343 N HN 0.633 nan 8.380 nan 0.000 0.553 344 S N -0.463 115.496 115.700 0.431 0.000 2.603 344 S HA -0.095 4.376 4.470 0.002 0.000 0.229 344 S C 1.429 176.185 174.600 0.261 0.000 0.972 344 S CA 0.199 58.562 58.200 0.272 0.000 0.935 344 S CB -0.402 63.015 63.200 0.361 0.000 0.769 344 S HN 0.548 nan 8.310 nan 0.000 0.536 345 H N 0.975 120.119 119.070 0.123 0.000 2.535 345 H HA 0.297 4.854 4.556 0.002 0.000 0.273 345 H C 1.500 176.867 175.328 0.064 0.000 0.983 345 H CA 0.355 56.453 56.048 0.084 0.000 1.238 345 H CB -0.427 29.383 29.762 0.080 0.000 1.412 345 H HN 0.428 nan 8.280 nan 0.000 0.562 346 L N 0.317 121.334 121.223 -0.344 0.000 2.349 346 L HA 0.237 4.578 4.340 0.002 0.000 0.200 346 L C 0.073 176.879 176.870 -0.107 0.000 1.064 346 L CA 0.109 54.779 54.840 -0.284 0.000 0.821 346 L CB 0.669 42.494 42.059 -0.390 0.000 1.027 346 L HN -0.036 nan 8.230 nan 0.000 0.476 347 V N 0.277 120.157 119.914 -0.058 0.000 2.577 347 V HA 0.374 4.495 4.120 0.002 0.000 0.303 347 V C -2.488 173.608 176.094 0.004 0.000 1.042 347 V CA -1.626 60.664 62.300 -0.017 0.000 0.872 347 V CB 1.707 33.522 31.823 -0.013 0.000 0.998 347 V HN -0.064 nan 8.190 nan 0.000 0.423 348 P HA 0.239 nan 4.420 nan 0.000 0.271 348 P C -0.443 176.785 177.300 -0.119 0.000 1.218 348 P CA -0.189 62.905 63.100 -0.010 0.000 0.780 348 P CB 0.669 32.448 31.700 0.131 0.000 0.901 349 E N 2.037 121.980 120.200 -0.427 0.000 2.319 349 E HA 0.241 4.592 4.350 0.002 0.000 0.268 349 E C -0.172 176.200 176.600 -0.381 0.000 1.050 349 E CA -0.002 56.051 56.400 -0.577 0.000 0.878 349 E CB 0.957 29.855 29.700 -1.336 0.000 1.066 349 E HN 0.571 nan 8.360 nan 0.000 0.406 350 D N -0.191 120.066 120.400 -0.239 0.000 2.602 350 D HA 0.687 5.328 4.640 0.002 0.000 0.236 350 D C -0.292 175.732 176.300 -0.460 0.000 1.209 350 D CA -0.846 53.010 54.000 -0.240 0.000 0.831 350 D CB 2.088 42.891 40.800 0.004 0.000 1.478 350 D HN 0.469 nan 8.370 nan 0.000 0.438 351 G N -0.575 107.572 108.800 -1.088 0.000 2.495 351 G HA2 0.606 4.567 3.960 0.002 0.000 0.294 351 G HA3 0.606 4.567 3.960 0.002 0.000 0.294 351 G C -1.437 172.471 174.900 -1.653 0.000 1.397 351 G CA -0.463 43.914 45.100 -1.205 0.000 0.790 351 G HN 0.838 nan 8.290 nan 0.000 0.486 352 T N -2.316 111.636 114.554 -1.003 0.000 2.900 352 T HA 0.717 5.068 4.350 0.002 0.000 0.303 352 T C -1.549 173.119 174.700 -0.053 0.000 1.142 352 T CA -0.700 61.093 62.100 -0.511 0.000 1.007 352 T CB 2.120 70.857 68.868 -0.219 0.000 1.156 352 T HN 1.301 nan 8.240 nan 0.000 0.490 353 L N 1.263 122.591 121.223 0.174 0.000 2.470 353 L HA 0.619 4.960 4.340 0.002 0.000 0.268 353 L C -0.401 176.530 176.870 0.101 0.000 0.964 353 L CA -0.124 54.850 54.840 0.223 0.000 0.839 353 L CB 2.351 44.629 42.059 0.363 0.000 1.276 353 L HN 0.936 nan 8.230 nan 0.000 0.403 354 T N 3.558 118.158 114.554 0.077 0.000 2.814 354 T HA 0.193 4.544 4.350 0.002 0.000 0.297 354 T C -0.193 174.528 174.700 0.034 0.000 0.956 354 T CA -0.013 62.116 62.100 0.047 0.000 1.123 354 T CB -0.120 68.783 68.868 0.058 0.000 0.902 354 T HN 0.677 nan 8.240 nan 0.000 0.528 355 C N 4.474 123.759 119.300 -0.025 0.000 2.146 355 C HA 0.241 4.702 4.460 0.002 0.000 0.338 355 C C 2.096 177.129 174.990 0.071 0.000 1.074 355 C CA -0.788 58.205 59.018 -0.041 0.000 1.527 355 C CB -1.464 26.065 27.740 -0.352 0.000 1.915 355 C HN 1.052 nan 8.230 nan 0.000 0.453 356 S N 1.375 117.144 115.700 0.114 0.000 2.343 356 S HA -0.116 4.355 4.470 0.002 0.000 0.219 356 S C 0.386 175.066 174.600 0.134 0.000 1.033 356 S CA 1.079 59.346 58.200 0.111 0.000 1.014 356 S CB -0.206 63.053 63.200 0.099 0.000 0.915 356 S HN 0.764 nan 8.310 nan 0.000 0.435 357 D N 3.715 124.219 120.400 0.172 0.000 2.339 357 D HA 0.310 4.951 4.640 0.002 0.000 0.256 357 D C -2.605 173.837 176.300 0.236 0.000 1.214 357 D CA -1.426 52.672 54.000 0.163 0.000 0.877 357 D CB 0.457 41.328 40.800 0.119 0.000 1.111 357 D HN 0.133 nan 8.370 nan 0.000 0.478 358 P HA 0.166 nan 4.420 nan 0.000 0.264 358 P C 0.321 177.715 177.300 0.157 0.000 1.179 358 P CA 0.241 63.443 63.100 0.170 0.000 0.763 358 P CB 0.768 32.526 31.700 0.097 0.000 0.806 359 G N 1.753 110.668 108.800 0.193 0.000 2.323 359 G HA2 0.309 4.270 3.960 0.002 0.000 0.291 359 G HA3 0.309 4.270 3.960 0.002 0.000 0.291 359 G C -1.848 173.113 174.900 0.103 0.000 1.278 359 G CA -0.682 44.453 45.100 0.059 0.000 0.860 359 G HN 0.334 nan 8.290 nan 0.000 0.504 360 I N 1.390 121.951 120.570 -0.015 0.000 2.297 360 I HA 0.369 4.540 4.170 0.002 0.000 0.291 360 I C -0.767 175.332 176.117 -0.030 0.000 1.033 360 I CA -0.844 60.479 61.300 0.038 0.000 1.253 360 I CB 0.157 38.153 38.000 -0.006 0.000 1.396 360 I HN 0.320 nan 8.210 nan 0.000 0.476 361 Y N 5.062 125.396 120.300 0.057 0.000 2.308 361 Y HA 0.417 4.968 4.550 0.001 0.000 0.329 361 Y C 0.418 176.350 175.900 0.053 0.000 1.111 361 Y CA -0.481 57.653 58.100 0.058 0.000 1.179 361 Y CB 1.611 40.117 38.460 0.075 0.000 1.201 361 Y HN 0.215 nan 8.280 nan 0.000 0.483 362 V N 5.628 125.616 119.914 0.124 0.000 2.407 362 V HA 0.321 4.442 4.120 0.002 0.000 0.291 362 V C -0.745 175.341 176.094 -0.013 0.000 1.018 362 V CA -0.886 61.438 62.300 0.039 0.000 0.842 362 V CB 1.254 33.059 31.823 -0.030 0.000 0.996 362 V HN 0.459 nan 8.190 nan 0.000 0.426 363 L N 5.530 126.687 121.223 -0.110 0.000 2.264 363 L HA 0.591 4.932 4.340 0.002 0.000 0.289 363 L C 0.271 176.855 176.870 -0.476 0.000 1.044 363 L CA 0.103 54.717 54.840 -0.377 0.000 0.807 363 L CB 0.878 42.742 42.059 -0.326 0.000 1.192 363 L HN 0.572 nan 8.230 nan 0.000 0.425 364 R N 3.402 123.561 120.500 -0.569 0.000 2.360 364 R HA 0.484 4.825 4.340 0.002 0.000 0.318 364 R C -1.371 174.663 176.300 -0.442 0.000 0.950 364 R CA -0.491 55.382 56.100 -0.379 0.000 0.837 364 R CB 0.631 30.818 30.300 -0.189 0.000 1.165 364 R HN 0.358 nan 8.270 nan 0.000 0.458 365 F N 2.605 122.507 119.950 -0.079 0.000 2.420 365 F HA 0.192 4.720 4.527 0.002 0.000 0.352 365 F C 0.522 176.336 175.800 0.023 0.000 1.108 365 F CA -0.330 57.658 58.000 -0.020 0.000 1.162 365 F CB 1.172 40.134 39.000 -0.063 0.000 1.118 365 F HN 0.436 nan 8.300 nan 0.000 0.510 366 D N 2.544 123.094 120.400 0.251 0.000 2.381 366 D HA 0.154 4.795 4.640 0.002 0.000 0.235 366 D C -0.281 176.123 176.300 0.172 0.000 1.068 366 D CA -0.317 53.801 54.000 0.197 0.000 0.832 366 D CB 0.811 41.749 40.800 0.231 0.000 1.101 366 D HN 0.427 nan 8.370 nan 0.000 0.515 367 N N 1.608 120.307 118.700 -0.003 0.000 2.282 367 N HA 0.002 4.743 4.740 0.002 0.000 0.240 367 N C 1.054 176.362 175.510 -0.337 0.000 1.182 367 N CA 0.275 53.161 53.050 -0.275 0.000 0.874 367 N CB 0.459 38.850 38.487 -0.159 0.000 1.126 367 N HN 0.391 nan 8.380 nan 0.000 0.516 368 T N -2.201 112.277 114.554 -0.127 0.000 2.962 368 T HA -0.161 4.190 4.350 0.002 0.000 0.270 368 T C 1.640 176.341 174.700 0.003 0.000 1.088 368 T CA 1.007 63.089 62.100 -0.029 0.000 1.127 368 T CB -0.659 68.242 68.868 0.055 0.000 0.883 368 T HN 0.396 nan 8.240 nan 0.000 0.493 369 Y N 1.291 121.639 120.300 0.079 0.000 2.529 369 Y HA 0.525 5.076 4.550 0.002 0.000 0.290 369 Y C 1.119 177.086 175.900 0.111 0.000 1.177 369 Y CA -0.500 57.650 58.100 0.084 0.000 1.305 369 Y CB -0.347 38.154 38.460 0.068 0.000 1.047 369 Y HN 0.207 nan 8.280 nan 0.000 0.522 370 S N 0.521 116.054 115.700 -0.280 0.000 2.532 370 S HA 0.241 4.712 4.470 0.002 0.000 0.318 370 S C 0.090 174.691 174.600 0.001 0.000 1.083 370 S CA -0.872 57.248 58.200 -0.133 0.000 1.131 370 S CB -0.333 62.665 63.200 -0.336 0.000 0.973 370 S HN 0.476 nan 8.310 nan 0.000 0.468 371 F N 5.105 125.020 119.950 -0.058 0.000 2.335 371 F HA 0.235 4.763 4.527 0.002 0.000 0.296 371 F C 1.273 177.006 175.800 -0.111 0.000 1.091 371 F CA 1.055 59.017 58.000 -0.065 0.000 1.399 371 F CB 0.177 39.156 39.000 -0.035 0.000 1.067 371 F HN 0.625 nan 8.300 nan 0.000 0.520 372 I N -1.433 119.045 120.570 -0.153 0.000 2.685 372 I HA 0.002 4.173 4.170 0.002 0.000 0.251 372 I C 0.125 175.994 176.117 -0.414 0.000 1.102 372 I CA 0.146 61.207 61.300 -0.399 0.000 1.442 372 I CB -0.567 37.082 38.000 -0.585 0.000 1.194 372 I HN -0.134 nan 8.210 nan 0.000 0.448 373 H N 1.887 120.925 119.070 -0.053 0.000 2.467 373 H HA 0.549 5.106 4.556 0.002 0.000 0.326 373 H C 0.016 175.299 175.328 -0.075 0.000 1.094 373 H CA -0.640 55.376 56.048 -0.052 0.000 1.253 373 H CB 1.525 31.271 29.762 -0.026 0.000 1.439 373 H HN 0.152 nan 8.280 nan 0.000 0.479 374 A N 2.811 125.655 122.820 0.041 0.000 2.364 374 A HA 0.280 4.601 4.320 0.002 0.000 0.258 374 A C 0.224 177.810 177.584 0.003 0.000 1.131 374 A CA 0.082 52.116 52.037 -0.004 0.000 0.800 374 A CB 0.195 19.186 19.000 -0.014 0.000 1.086 374 A HN 0.634 nan 8.150 nan 0.000 0.508 375 K N -0.206 120.181 120.400 -0.022 0.000 2.565 375 K HA 0.333 4.654 4.320 0.002 0.000 0.249 375 K C -1.020 175.555 176.600 -0.041 0.000 0.958 375 K CA -0.208 56.063 56.287 -0.025 0.000 0.806 375 K CB 1.335 33.819 32.500 -0.028 0.000 1.194 375 K HN 0.603 nan 8.250 nan 0.000 0.434 376 K N 3.717 124.095 120.400 -0.037 0.000 2.227 376 K HA 0.443 4.764 4.320 0.002 0.000 0.280 376 K C -1.140 175.416 176.600 -0.074 0.000 1.041 376 K CA -0.644 55.610 56.287 -0.054 0.000 0.905 376 K CB 1.010 33.487 32.500 -0.038 0.000 1.068 376 K HN 0.379 nan 8.250 nan 0.000 0.470 377 V N 4.484 124.324 119.914 -0.124 0.000 2.540 377 V HA 0.327 4.448 4.120 0.002 0.000 0.302 377 V C -0.562 175.449 176.094 -0.139 0.000 1.035 377 V CA -1.101 61.084 62.300 -0.191 0.000 0.873 377 V CB 1.851 33.391 31.823 -0.470 0.000 0.992 377 V HN 0.799 nan 8.190 nan 0.000 0.428 378 N N 4.198 122.782 118.700 -0.193 0.000 2.362 378 N HA 0.734 5.475 4.740 0.002 0.000 0.298 378 N C -1.065 174.320 175.510 -0.209 0.000 1.048 378 N CA -0.191 52.699 53.050 -0.267 0.000 0.858 378 N CB 2.594 40.809 38.487 -0.453 0.000 1.218 378 N HN 0.683 nan 8.380 nan 0.000 0.488 379 F N -1.560 118.412 119.950 0.037 0.000 2.654 379 F HA 0.615 5.143 4.527 0.001 0.000 0.308 379 F C -1.026 175.099 175.800 0.541 0.000 1.108 379 F CA -0.717 57.490 58.000 0.345 0.000 0.957 379 F CB 1.516 40.719 39.000 0.339 0.000 1.309 379 F HN 0.056 nan 8.300 nan 0.000 0.446 380 T N 2.469 117.483 114.554 0.767 0.000 2.886 380 T HA 0.711 5.062 4.350 0.002 0.000 0.292 380 T C -1.443 173.649 174.700 0.652 0.000 1.012 380 T CA -0.641 61.805 62.100 0.576 0.000 0.982 380 T CB 1.947 71.015 68.868 0.334 0.000 1.018 380 T HN 0.644 nan 8.240 nan 0.000 0.451 381 V N 3.072 123.352 119.914 0.609 0.000 2.760 381 V HA 0.601 4.722 4.120 0.002 0.000 0.309 381 V C -0.651 175.538 176.094 0.158 0.000 1.077 381 V CA -0.876 61.676 62.300 0.419 0.000 0.910 381 V CB 2.239 34.334 31.823 0.453 0.000 1.008 381 V HN 0.890 nan 8.190 nan 0.000 0.424 382 E N 2.040 122.251 120.200 0.019 0.000 2.340 382 E HA 0.624 4.975 4.350 0.002 0.000 0.273 382 E C -1.629 174.890 176.600 -0.135 0.000 0.891 382 E CA -0.837 55.531 56.400 -0.052 0.000 0.757 382 E CB 2.997 32.720 29.700 0.039 0.000 1.231 382 E HN 0.392 nan 8.360 nan 0.000 0.439 383 V N 3.280 123.120 119.914 -0.124 0.000 2.364 383 V HA 0.238 4.359 4.120 0.002 0.000 0.272 383 V C -0.328 175.766 176.094 -0.000 0.000 1.036 383 V CA -0.526 61.731 62.300 -0.072 0.000 0.880 383 V CB 0.335 32.139 31.823 -0.032 0.000 0.991 383 V HN 0.459 nan 8.190 nan 0.000 0.460 384 L N 6.500 127.726 121.223 0.004 0.000 2.260 384 L HA 0.492 4.833 4.340 0.002 0.000 0.289 384 L C -0.196 176.698 176.870 0.040 0.000 1.057 384 L CA -0.236 54.616 54.840 0.020 0.000 0.811 384 L CB 0.699 42.766 42.059 0.012 0.000 1.184 384 L HN 0.397 nan 8.230 nan 0.000 0.429 385 L N 5.164 126.420 121.223 0.056 0.000 2.375 385 L HA 0.457 4.798 4.340 0.002 0.000 0.271 385 L C -1.992 174.904 176.870 0.043 0.000 1.107 385 L CA -2.032 52.858 54.840 0.084 0.000 0.806 385 L CB 1.025 43.154 42.059 0.116 0.000 1.146 385 L HN 0.337 nan 8.230 nan 0.000 0.447 386 P HA 0.015 nan 4.420 nan 0.000 0.271 386 P C -0.981 176.322 177.300 0.005 0.000 1.216 386 P CA -0.277 62.838 63.100 0.024 0.000 0.776 386 P CB 0.621 32.341 31.700 0.033 0.000 0.881 387 D N 1.945 122.357 120.400 0.021 0.000 2.371 387 D HA 0.007 4.648 4.640 0.002 0.000 0.256 387 D C 1.187 177.502 176.300 0.026 0.000 1.193 387 D CA 0.071 54.095 54.000 0.041 0.000 0.881 387 D CB 0.613 41.503 40.800 0.150 0.000 1.143 387 D HN 0.153 nan 8.370 nan 0.000 0.473 388 K N 2.926 123.319 120.400 -0.011 0.000 2.025 388 K HA -0.103 4.218 4.320 0.002 0.000 0.207 388 K C 1.958 178.555 176.600 -0.005 0.000 1.049 388 K CA 1.045 57.310 56.287 -0.035 0.000 0.933 388 K CB -0.110 32.340 32.500 -0.083 0.000 0.714 388 K HN 0.533 nan 8.250 nan 0.000 0.438 389 A N 1.260 124.086 122.820 0.010 0.000 1.940 389 A HA -0.193 4.128 4.320 0.002 0.000 0.219 389 A C 2.261 179.858 177.584 0.022 0.000 1.176 389 A CA 1.965 54.010 52.037 0.014 0.000 0.631 389 A CB -0.595 18.417 19.000 0.019 0.000 0.814 389 A HN 0.174 nan 8.150 nan 0.000 0.446 390 S N -0.579 115.145 115.700 0.041 0.000 2.356 390 S HA -0.172 4.299 4.470 0.002 0.000 0.223 390 S C 1.884 176.539 174.600 0.092 0.000 1.032 390 S CA 1.469 59.711 58.200 0.070 0.000 1.005 390 S CB -0.331 62.921 63.200 0.088 0.000 0.867 390 S HN 0.699 nan 8.310 nan 0.000 0.449 391 E N 0.642 120.884 120.200 0.070 0.000 2.049 391 E HA -0.192 4.159 4.350 0.002 0.000 0.198 391 E C 2.198 178.822 176.600 0.040 0.000 1.007 391 E CA 1.102 57.536 56.400 0.057 0.000 0.809 391 E CB -0.116 29.602 29.700 0.030 0.000 0.749 391 E HN 0.353 nan 8.360 nan 0.000 0.450 392 E N 0.605 120.819 120.200 0.024 0.000 2.106 392 E HA -0.169 4.182 4.350 0.002 0.000 0.192 392 E C 1.947 178.558 176.600 0.018 0.000 0.984 392 E CA 0.840 57.249 56.400 0.016 0.000 0.806 392 E CB -0.078 29.626 29.700 0.006 0.000 0.750 392 E HN -0.010 nan 8.360 nan 0.000 0.458 393 K N 0.919 121.330 120.400 0.019 0.000 2.057 393 K HA -0.051 4.270 4.320 0.002 0.000 0.207 393 K C 2.044 178.652 176.600 0.013 0.000 1.049 393 K CA 1.330 57.624 56.287 0.011 0.000 0.931 393 K CB -0.295 32.206 32.500 0.001 0.000 0.714 393 K HN 0.056 nan 8.250 nan 0.000 0.440 394 M N 0.248 119.863 119.600 0.024 0.000 2.200 394 M HA -0.097 4.384 4.480 0.002 0.000 0.265 394 M C 2.253 178.568 176.300 0.025 0.000 1.066 394 M CA 1.425 56.738 55.300 0.021 0.000 1.127 394 M CB -0.238 32.387 32.600 0.042 0.000 1.379 394 M HN 0.105 nan 8.290 nan 0.000 0.420 395 K N 0.808 121.225 120.400 0.029 0.000 1.991 395 K HA -0.268 4.053 4.320 0.002 0.000 0.212 395 K C 2.066 178.679 176.600 0.023 0.000 1.049 395 K CA 2.110 58.413 56.287 0.027 0.000 0.932 395 K CB -0.280 32.236 32.500 0.026 0.000 0.717 395 K HN 0.460 nan 8.250 nan 0.000 0.441 396 Q N 1.024 120.835 119.800 0.019 0.000 2.167 396 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 396 Q C 0.630 176.641 176.000 0.019 0.000 0.970 396 Q CA 1.366 57.180 55.803 0.018 0.000 0.855 396 Q CB -0.430 28.317 28.738 0.015 0.000 0.911 396 Q HN 0.345 nan 8.270 nan 0.000 0.438 397 L N 0.000 121.234 121.223 0.019 0.000 2.949 397 L HA 0.000 4.341 4.340 0.002 0.000 0.249 397 L CA 0.000 54.852 54.840 0.021 0.000 0.813 397 L CB 0.000 42.074 42.059 0.025 0.000 0.961 397 L HN 0.000 nan 8.230 nan 0.000 0.502