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_C 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 KTKXXXXXXX XEMTEVLPNQ RYNSHLVPED DATA SEQUENCE GTLTCSDPGI YVLRFDNTYS FIHAKKVNFT VEVLLPDKAS EEK 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 S N -1.052 114.631 115.700 -0.029 0.000 2.575 2 S HA 0.305 4.775 4.470 0.000 0.000 0.215 2 S C 1.127 175.756 174.600 0.048 0.000 0.966 2 S CA 0.548 58.750 58.200 0.004 0.000 0.911 2 S CB 0.103 63.312 63.200 0.016 0.000 0.780 2 S HN 1.555 nan 8.310 nan 0.000 0.514 3 G N 1.320 110.138 108.800 0.029 0.000 2.198 3 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 3 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 3 G C -0.030 174.995 174.900 0.208 0.000 1.025 3 G CA 0.113 45.328 45.100 0.191 0.000 0.769 3 G HN 0.616 nan 8.290 nan 0.000 0.507 4 R N -1.063 119.497 120.500 0.100 0.000 2.732 4 R HA 0.584 4.924 4.340 0.000 0.000 0.278 4 R C 0.612 176.942 176.300 0.050 0.000 0.976 4 R CA -0.970 55.179 56.100 0.082 0.000 0.963 4 R CB 1.772 32.118 30.300 0.077 0.000 1.150 4 R HN 0.090 nan 8.270 nan 0.000 0.478 5 V N 2.179 122.104 119.914 0.019 0.000 2.644 5 V HA 0.039 4.159 4.120 0.000 0.000 0.305 5 V C 1.439 177.550 176.094 0.027 0.000 1.053 5 V CA 1.959 64.232 62.300 -0.045 0.000 1.186 5 V CB 0.586 32.264 31.823 -0.243 0.000 0.895 5 V HN 1.150 nan 8.190 nan 0.000 0.490 6 G N 3.875 112.682 108.800 0.012 0.000 2.195 6 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 6 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 6 G C 0.087 174.997 174.900 0.017 0.000 0.984 6 G CA 0.324 45.440 45.100 0.027 0.000 0.633 6 G HN 0.898 nan 8.290 nan 0.000 0.525 7 D N -0.136 120.271 120.400 0.011 0.000 3.453 7 D HA 0.349 4.989 4.640 0.000 0.000 0.312 7 D C 0.047 176.338 176.300 -0.016 0.000 1.349 7 D CA -0.335 53.666 54.000 0.001 0.000 0.739 7 D CB -0.314 40.493 40.800 0.011 0.000 1.312 7 D HN 0.326 nan 8.370 nan 0.000 0.628 8 L N 1.232 122.440 121.223 -0.025 0.000 2.307 8 L HA 0.515 4.855 4.340 0.000 0.000 0.284 8 L C 0.932 177.757 176.870 -0.075 0.000 1.023 8 L CA -0.912 53.896 54.840 -0.054 0.000 0.810 8 L CB 1.777 43.820 42.059 -0.027 0.000 1.231 8 L HN 0.151 nan 8.230 nan 0.000 0.423 9 S N 2.192 117.818 115.700 -0.124 0.000 2.589 9 S HA 0.210 4.680 4.470 0.000 0.000 0.265 9 S C -1.906 172.637 174.600 -0.095 0.000 1.342 9 S CA -0.947 57.185 58.200 -0.113 0.000 1.005 9 S CB 0.601 63.712 63.200 -0.149 0.000 0.909 9 S HN 0.430 nan 8.310 nan 0.000 0.555 10 P HA -0.124 nan 4.420 nan 0.000 0.215 10 P C 1.648 178.913 177.300 -0.058 0.000 1.153 10 P CA 1.234 64.303 63.100 -0.051 0.000 0.853 10 P CB -0.023 31.653 31.700 -0.040 0.000 0.788 11 R N 0.074 120.523 120.500 -0.084 0.000 2.096 11 R HA -0.145 4.195 4.340 0.000 0.000 0.235 11 R C 2.165 178.394 176.300 -0.119 0.000 1.127 11 R CA 1.511 57.558 56.100 -0.090 0.000 0.968 11 R CB -0.460 29.776 30.300 -0.106 0.000 0.861 11 R HN 0.204 nan 8.270 nan 0.000 0.440 12 Q N 0.059 119.732 119.800 -0.212 0.000 2.123 12 Q HA -0.095 4.245 4.340 0.000 0.000 0.199 12 Q C 1.972 177.959 176.000 -0.021 0.000 0.966 12 Q CA 1.459 57.079 55.803 -0.305 0.000 0.845 12 Q CB 0.130 28.535 28.738 -0.555 0.000 0.907 12 Q HN 0.319 nan 8.270 nan 0.000 0.439 13 K N 0.749 121.136 120.400 -0.021 0.000 2.097 13 K HA -0.199 4.121 4.320 0.000 0.000 0.206 13 K C 1.977 178.605 176.600 0.047 0.000 1.049 13 K CA 1.159 57.462 56.287 0.026 0.000 0.933 13 K CB -0.021 32.481 32.500 0.003 0.000 0.717 13 K HN 0.221 nan 8.250 nan 0.000 0.442 14 E N 0.628 120.844 120.200 0.027 0.000 2.051 14 E HA -0.212 4.138 4.350 0.000 0.000 0.192 14 E C 1.956 178.601 176.600 0.076 0.000 0.991 14 E CA 1.180 57.603 56.400 0.038 0.000 0.799 14 E CB -0.035 29.675 29.700 0.016 0.000 0.748 14 E HN 0.325 nan 8.360 nan 0.000 0.449 15 A N 0.963 123.842 122.820 0.099 0.000 1.902 15 A HA -0.167 4.153 4.320 0.000 0.000 0.217 15 A C 2.136 179.838 177.584 0.195 0.000 1.181 15 A CA 1.331 53.461 52.037 0.155 0.000 0.623 15 A CB -0.667 18.474 19.000 0.235 0.000 0.818 15 A HN 0.387 nan 8.150 nan 0.000 0.443 16 L N -0.181 121.169 121.223 0.211 0.000 2.046 16 L HA -0.063 4.277 4.340 0.000 0.000 0.208 16 L C 2.555 179.541 176.870 0.194 0.000 1.077 16 L CA 2.282 57.253 54.840 0.220 0.000 0.747 16 L CB -0.822 41.350 42.059 0.188 0.000 0.896 16 L HN 0.323 nan 8.230 nan 0.000 0.432 17 A N -0.439 122.459 122.820 0.131 0.000 1.873 17 A HA -0.195 4.125 4.320 0.000 0.000 0.215 17 A C 2.296 179.938 177.584 0.096 0.000 1.186 17 A CA 1.845 53.938 52.037 0.093 0.000 0.616 17 A CB -0.486 18.551 19.000 0.061 0.000 0.823 17 A HN 0.527 nan 8.150 nan 0.000 0.442 18 K N -1.417 119.050 120.400 0.112 0.000 2.009 18 K HA -0.152 4.168 4.320 0.000 0.000 0.210 18 K C 1.817 178.507 176.600 0.151 0.000 1.049 18 K CA 1.571 57.923 56.287 0.109 0.000 0.929 18 K CB -0.472 32.092 32.500 0.106 0.000 0.714 18 K HN 0.406 nan 8.250 nan 0.000 0.440 19 F N 2.545 122.509 119.950 0.023 0.000 2.063 19 F HA -0.288 4.239 4.527 0.000 0.000 0.298 19 F C 2.546 178.350 175.800 0.007 0.000 1.109 19 F CA 1.757 59.763 58.000 0.010 0.000 1.212 19 F CB -0.447 38.559 39.000 0.010 0.000 0.973 19 F HN -0.062 nan 8.300 nan 0.000 0.480 20 R N 0.390 120.883 120.500 -0.013 0.000 2.103 20 R HA -0.199 4.141 4.340 0.000 0.000 0.242 20 R C 2.229 178.460 176.300 -0.116 0.000 1.142 20 R CA 2.078 58.109 56.100 -0.114 0.000 0.960 20 R CB -0.442 29.855 30.300 -0.004 0.000 0.858 20 R HN 0.448 nan 8.270 nan 0.000 0.439 21 E N -0.031 120.141 120.200 -0.047 0.000 2.058 21 E HA -0.195 4.155 4.350 0.000 0.000 0.194 21 E C 1.771 178.330 176.600 -0.069 0.000 0.997 21 E CA 1.280 57.655 56.400 -0.042 0.000 0.801 21 E CB -0.159 29.537 29.700 -0.006 0.000 0.746 21 E HN 0.417 nan 8.360 nan 0.000 0.450 22 N N 0.414 119.070 118.700 -0.073 0.000 2.244 22 N HA -0.115 4.625 4.740 0.000 0.000 0.183 22 N C 1.649 177.075 175.510 -0.140 0.000 1.016 22 N CA 1.233 54.241 53.050 -0.070 0.000 0.866 22 N CB 0.164 38.650 38.487 -0.002 0.000 0.980 22 N HN 0.165 nan 8.380 nan 0.000 0.430 23 V N -2.130 117.631 119.914 -0.254 0.000 3.214 23 V HA 0.267 4.387 4.120 0.000 0.000 0.330 23 V C 1.702 177.674 176.094 -0.204 0.000 1.403 23 V CA -0.108 62.025 62.300 -0.278 0.000 1.143 23 V CB 0.370 31.902 31.823 -0.485 0.000 1.098 23 V HN -0.156 nan 8.190 nan 0.000 0.463 24 Q N 3.181 122.890 119.800 -0.151 0.000 2.173 24 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 24 Q C 1.883 177.824 176.000 -0.098 0.000 0.989 24 Q CA 2.720 58.458 55.803 -0.110 0.000 0.872 24 Q CB -0.408 28.284 28.738 -0.077 0.000 0.909 24 Q HN 0.933 nan 8.270 nan 0.000 0.420 25 D N -1.363 118.981 120.400 -0.094 0.000 2.264 25 D HA -0.119 4.521 4.640 0.000 0.000 0.208 25 D C 1.416 177.662 176.300 -0.089 0.000 0.966 25 D CA 1.475 55.426 54.000 -0.081 0.000 0.864 25 D CB -0.140 40.617 40.800 -0.071 0.000 0.933 25 D HN 0.377 nan 8.370 nan 0.000 0.499 26 V N -2.268 117.579 119.914 -0.111 0.000 3.644 26 V HA 0.155 4.275 4.120 0.000 0.000 0.267 26 V C 2.530 178.553 176.094 -0.118 0.000 1.277 26 V CA -0.163 62.068 62.300 -0.115 0.000 1.096 26 V CB -0.527 31.216 31.823 -0.132 0.000 0.828 26 V HN 0.020 nan 8.190 nan 0.000 0.446 27 L N 0.232 121.383 121.223 -0.119 0.000 2.083 27 L HA -0.009 4.331 4.340 0.000 0.000 0.209 27 L C 0.137 176.939 176.870 -0.113 0.000 1.083 27 L CA 1.604 56.372 54.840 -0.120 0.000 0.752 27 L CB -1.859 40.136 42.059 -0.107 0.000 0.899 27 L HN 0.358 nan 8.230 nan 0.000 0.433 28 P HA -0.197 nan 4.420 nan 0.000 0.217 28 P C 1.321 178.570 177.300 -0.086 0.000 1.148 28 P CA 1.667 64.720 63.100 -0.079 0.000 0.828 28 P CB 0.005 31.666 31.700 -0.065 0.000 0.783 29 A N -1.739 121.023 122.820 -0.096 0.000 2.168 29 A HA 0.022 4.342 4.320 0.000 0.000 0.215 29 A C 0.942 178.456 177.584 -0.115 0.000 1.152 29 A CA 0.647 52.625 52.037 -0.098 0.000 0.716 29 A CB -0.928 18.011 19.000 -0.101 0.000 0.794 29 A HN 0.150 nan 8.150 nan 0.000 0.465 30 L N -0.901 120.235 121.223 -0.146 0.000 2.325 30 L HA 0.334 4.674 4.340 0.000 0.000 0.278 30 L C -1.595 175.154 176.870 -0.202 0.000 1.023 30 L CA -2.091 52.628 54.840 -0.203 0.000 0.811 30 L CB 1.566 43.427 42.059 -0.330 0.000 1.249 30 L HN -0.027 nan 8.230 nan 0.000 0.431 31 P HA -0.119 nan 4.420 nan 0.000 0.214 31 P C -0.086 177.135 177.300 -0.132 0.000 1.162 31 P CA 1.174 64.205 63.100 -0.116 0.000 0.879 31 P CB 0.233 31.893 31.700 -0.066 0.000 0.786 32 N N -1.627 116.947 118.700 -0.210 0.000 2.722 32 N HA 0.138 4.878 4.740 0.000 0.000 0.242 32 N C -2.669 172.695 175.510 -0.244 0.000 1.398 32 N CA -1.199 51.761 53.050 -0.148 0.000 0.755 32 N CB 0.983 39.445 38.487 -0.041 0.000 1.268 32 N HN -0.106 nan 8.380 nan 0.000 0.522 33 P HA 0.144 nan 4.420 nan 0.000 0.220 33 P C -0.725 176.623 177.300 0.081 0.000 1.806 33 P CA -0.063 62.886 63.100 -0.252 0.000 0.976 33 P CB -0.280 31.291 31.700 -0.215 0.000 1.952 34 D N -0.347 120.156 120.400 0.171 0.000 2.447 34 D HA 0.026 4.666 4.640 0.000 0.000 0.265 34 D C 0.669 177.116 176.300 0.244 0.000 1.250 34 D CA -0.329 53.788 54.000 0.196 0.000 1.046 34 D CB 0.286 41.222 40.800 0.226 0.000 1.095 34 D HN -0.172 nan 8.370 nan 0.000 0.555 35 D N -1.377 119.096 120.400 0.120 0.000 2.178 35 D HA -0.124 4.516 4.640 0.000 0.000 0.202 35 D C 1.885 178.208 176.300 0.038 0.000 0.974 35 D CA 1.081 55.105 54.000 0.040 0.000 0.841 35 D CB -0.454 40.281 40.800 -0.107 0.000 0.953 35 D HN 0.436 nan 8.370 nan 0.000 0.478 36 Y N -0.165 120.224 120.300 0.148 0.000 2.128 36 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 36 Y C 2.259 178.243 175.900 0.140 0.000 1.154 36 Y CA 0.872 59.043 58.100 0.118 0.000 1.149 36 Y CB -0.623 37.901 38.460 0.107 0.000 0.976 36 Y HN -0.047 nan 8.280 nan 0.000 0.505 37 F N 0.425 120.533 119.950 0.262 0.000 2.069 37 F HA -0.240 4.287 4.527 0.000 0.000 0.298 37 F C 1.985 177.983 175.800 0.329 0.000 1.113 37 F CA 1.553 59.700 58.000 0.245 0.000 1.214 37 F CB -0.636 38.511 39.000 0.244 0.000 0.978 37 F HN -0.080 nan 8.300 nan 0.000 0.474 38 L N -0.058 121.408 121.223 0.404 0.000 2.042 38 L HA -0.249 4.091 4.340 0.000 0.000 0.210 38 L C 2.447 179.446 176.870 0.217 0.000 1.076 38 L CA 1.238 56.327 54.840 0.414 0.000 0.749 38 L CB -0.775 41.541 42.059 0.429 0.000 0.893 38 L HN 0.255 nan 8.230 nan 0.000 0.432 39 L N -0.853 120.407 121.223 0.061 0.000 2.275 39 L HA -0.140 4.200 4.340 0.000 0.000 0.215 39 L C 2.744 179.464 176.870 -0.250 0.000 1.119 39 L CA 0.697 55.471 54.840 -0.110 0.000 0.790 39 L CB -0.412 41.631 42.059 -0.027 0.000 0.919 39 L HN 0.205 nan 8.230 nan 0.000 0.443 40 R N -0.686 119.631 120.500 -0.305 0.000 2.081 40 R HA -0.190 4.150 4.340 0.000 0.000 0.235 40 R C 2.074 177.949 176.300 -0.708 0.000 1.131 40 R CA 2.009 57.774 56.100 -0.558 0.000 0.960 40 R CB -0.391 29.442 30.300 -0.779 0.000 0.856 40 R HN 0.396 nan 8.270 nan 0.000 0.436 41 W N 0.855 121.909 121.300 -0.410 0.000 2.409 41 W HA -0.004 4.656 4.660 0.000 0.000 0.299 41 W C 2.038 178.243 176.519 -0.523 0.000 1.203 41 W CA 0.260 57.366 57.345 -0.398 0.000 1.298 41 W CB -0.560 28.754 29.460 -0.243 0.000 1.127 41 W HN -0.026 nan 8.180 nan 0.000 0.528 42 L N 0.239 121.145 121.223 -0.529 0.000 2.017 42 L HA -0.200 4.140 4.340 0.000 0.000 0.208 42 L C 2.692 179.037 176.870 -0.875 0.000 1.073 42 L CA 1.502 55.799 54.840 -0.906 0.000 0.745 42 L CB -0.807 40.483 42.059 -1.283 0.000 0.894 42 L HN -0.047 nan 8.230 nan 0.000 0.432 43 R N -0.178 119.903 120.500 -0.700 0.000 2.091 43 R HA -0.158 4.182 4.340 0.000 0.000 0.238 43 R C 2.324 178.465 176.300 -0.265 0.000 1.136 43 R CA 1.375 57.255 56.100 -0.367 0.000 0.959 43 R CB -0.529 29.645 30.300 -0.210 0.000 0.856 43 R HN 0.368 nan 8.270 nan 0.000 0.437 44 A N 0.726 123.358 122.820 -0.314 0.000 2.070 44 A HA -0.101 4.219 4.320 0.000 0.000 0.220 44 A C 1.470 178.941 177.584 -0.188 0.000 1.159 44 A CA 1.176 53.058 52.037 -0.258 0.000 0.656 44 A CB 0.044 18.846 19.000 -0.330 0.000 0.800 44 A HN 0.087 nan 8.150 nan 0.000 0.453 45 R N -1.117 119.263 120.500 -0.200 0.000 2.629 45 R HA 0.271 4.611 4.340 0.000 0.000 0.386 45 R C 0.128 176.361 176.300 -0.111 0.000 1.071 45 R CA 0.489 56.504 56.100 -0.142 0.000 1.104 45 R CB -0.491 29.727 30.300 -0.136 0.000 1.370 45 R HN 0.351 nan 8.270 nan 0.000 0.574 46 S N 0.720 116.368 115.700 -0.087 0.000 3.641 46 S HA -0.199 4.271 4.470 0.000 0.000 0.346 46 S C -0.016 174.695 174.600 0.185 0.000 1.074 46 S CA 0.846 59.081 58.200 0.058 0.000 1.026 46 S CB -1.561 61.659 63.200 0.033 0.000 0.908 46 S HN 0.580 nan 8.310 nan 0.000 0.479 47 F N -0.778 119.090 119.950 -0.136 0.000 3.034 47 F HA -0.198 4.329 4.527 0.000 0.000 0.286 47 F C 0.660 176.381 175.800 -0.132 0.000 0.804 47 F CA 1.015 58.924 58.000 -0.151 0.000 1.161 47 F CB -1.216 37.717 39.000 -0.110 0.000 1.317 47 F HN 0.520 nan 8.300 nan 0.000 0.453 48 D N 1.652 122.032 120.400 -0.032 0.000 2.338 48 D HA 0.160 4.800 4.640 0.000 0.000 0.255 48 D C 1.269 177.521 176.300 -0.081 0.000 1.237 48 D CA -0.075 53.903 54.000 -0.036 0.000 0.883 48 D CB 0.632 41.410 40.800 -0.036 0.000 1.087 48 D HN 0.309 nan 8.370 nan 0.000 0.485 49 L N 3.265 124.467 121.223 -0.035 0.000 2.012 49 L HA -0.220 4.120 4.340 0.000 0.000 0.210 49 L C 2.603 179.490 176.870 0.027 0.000 1.073 49 L CA 1.221 56.054 54.840 -0.011 0.000 0.748 49 L CB -0.291 41.803 42.059 0.059 0.000 0.891 49 L HN 0.563 nan 8.230 nan 0.000 0.431 50 Q N 0.167 119.979 119.800 0.020 0.000 2.050 50 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 50 Q C 2.215 178.223 176.000 0.014 0.000 0.980 50 Q CA 1.534 57.352 55.803 0.025 0.000 0.840 50 Q CB 0.146 28.891 28.738 0.013 0.000 0.898 50 Q HN 0.394 nan 8.270 nan 0.000 0.424 51 K N -0.320 120.072 120.400 -0.013 0.000 2.097 51 K HA -0.044 4.276 4.320 0.000 0.000 0.205 51 K C 2.242 178.828 176.600 -0.023 0.000 1.050 51 K CA 1.297 57.571 56.287 -0.022 0.000 0.938 51 K CB 0.043 32.520 32.500 -0.039 0.000 0.718 51 K HN 0.101 nan 8.250 nan 0.000 0.442 52 S N 1.309 116.966 115.700 -0.072 0.000 2.368 52 S HA -0.179 4.291 4.470 0.000 0.000 0.224 52 S C 1.952 176.627 174.600 0.125 0.000 1.029 52 S CA 1.303 59.438 58.200 -0.109 0.000 0.988 52 S CB -0.098 62.784 63.200 -0.529 0.000 0.838 52 S HN 0.407 nan 8.310 nan 0.000 0.462 53 E N 1.495 121.835 120.200 0.233 0.000 2.072 53 E HA -0.101 4.249 4.350 0.000 0.000 0.191 53 E C 2.131 178.771 176.600 0.066 0.000 0.985 53 E CA 0.939 57.498 56.400 0.264 0.000 0.801 53 E CB -0.306 29.517 29.700 0.206 0.000 0.750 53 E HN 0.444 nan 8.360 nan 0.000 0.452 54 A N 1.372 124.215 122.820 0.038 0.000 1.908 54 A HA -0.220 4.100 4.320 0.000 0.000 0.218 54 A C 2.268 179.846 177.584 -0.010 0.000 1.181 54 A CA 1.778 53.816 52.037 0.002 0.000 0.627 54 A CB -0.666 18.335 19.000 0.001 0.000 0.818 54 A HN 0.499 nan 8.150 nan 0.000 0.445 55 M N -1.174 118.433 119.600 0.012 0.000 2.117 55 M HA -0.120 4.360 4.480 0.000 0.000 0.262 55 M C 2.047 178.295 176.300 -0.087 0.000 1.065 55 M CA 1.869 57.188 55.300 0.033 0.000 1.114 55 M CB -0.153 32.525 32.600 0.130 0.000 1.361 55 M HN 0.417 nan 8.290 nan 0.000 0.408 56 L N 0.408 121.490 121.223 -0.236 0.000 2.093 56 L HA -0.124 4.216 4.340 0.000 0.000 0.208 56 L C 2.277 178.951 176.870 -0.327 0.000 1.085 56 L CA 1.812 56.267 54.840 -0.642 0.000 0.755 56 L CB -0.608 41.078 42.059 -0.623 0.000 0.904 56 L HN 0.221 nan 8.230 nan 0.000 0.435 57 R N -0.537 119.858 120.500 -0.175 0.000 2.092 57 R HA -0.170 4.170 4.340 0.000 0.000 0.231 57 R C 2.323 178.575 176.300 -0.080 0.000 1.119 57 R CA 1.465 57.493 56.100 -0.120 0.000 0.970 57 R CB -0.255 29.996 30.300 -0.082 0.000 0.864 57 R HN 0.335 nan 8.270 nan 0.000 0.440 58 K N -0.154 120.215 120.400 -0.053 0.000 2.057 58 K HA -0.239 4.081 4.320 0.000 0.000 0.207 58 K C 2.045 178.667 176.600 0.036 0.000 1.049 58 K CA 1.741 58.023 56.287 -0.008 0.000 0.931 58 K CB -0.135 32.363 32.500 -0.003 0.000 0.714 58 K HN 0.169 nan 8.250 nan 0.000 0.440 59 H N 0.083 119.085 119.070 -0.114 0.000 2.353 59 H HA -0.071 4.485 4.556 0.000 0.000 0.300 59 H C 1.690 177.027 175.328 0.015 0.000 1.090 59 H CA 1.868 57.877 56.048 -0.064 0.000 1.327 59 H CB -0.247 29.370 29.762 -0.242 0.000 1.383 59 H HN 0.003 nan 8.280 nan 0.000 0.508 60 V N 0.672 120.470 119.914 -0.193 0.000 2.287 60 V HA -0.246 3.874 4.120 0.000 0.000 0.248 60 V C 2.504 178.508 176.094 -0.150 0.000 1.053 60 V CA 2.238 64.407 62.300 -0.219 0.000 1.027 60 V CB -0.609 31.119 31.823 -0.158 0.000 0.646 60 V HN 0.491 nan 8.190 nan 0.000 0.447 61 E N 0.404 120.556 120.200 -0.079 0.000 2.051 61 E HA -0.278 4.072 4.350 0.000 0.000 0.192 61 E C 1.964 178.546 176.600 -0.030 0.000 0.991 61 E CA 1.883 58.253 56.400 -0.050 0.000 0.799 61 E CB -0.591 29.097 29.700 -0.021 0.000 0.748 61 E HN 0.547 nan 8.360 nan 0.000 0.449 62 F N 1.093 120.967 119.950 -0.127 0.000 2.120 62 F HA -0.186 4.341 4.527 0.000 0.000 0.300 62 F C 2.163 177.879 175.800 -0.139 0.000 1.095 62 F CA 1.945 59.883 58.000 -0.104 0.000 1.249 62 F CB -0.073 38.895 39.000 -0.052 0.000 0.995 62 F HN -0.052 nan 8.300 nan 0.000 0.480 63 R N 0.186 120.550 120.500 -0.226 0.000 2.115 63 R HA -0.147 4.193 4.340 0.000 0.000 0.230 63 R C 2.354 178.490 176.300 -0.272 0.000 1.111 63 R CA 1.477 57.395 56.100 -0.304 0.000 0.976 63 R CB -0.360 29.773 30.300 -0.277 0.000 0.870 63 R HN 0.321 nan 8.270 nan 0.000 0.445 64 K N 0.583 120.856 120.400 -0.212 0.000 2.031 64 K HA -0.125 4.196 4.320 0.000 0.000 0.205 64 K C 2.075 178.565 176.600 -0.183 0.000 1.049 64 K CA 1.069 57.256 56.287 -0.166 0.000 0.939 64 K CB 0.196 32.623 32.500 -0.122 0.000 0.717 64 K HN 0.057 nan 8.250 nan 0.000 0.438 65 Q N 0.500 120.180 119.800 -0.201 0.000 2.135 65 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 65 Q C 1.055 176.895 176.000 -0.266 0.000 0.981 65 Q CA 1.223 56.908 55.803 -0.197 0.000 0.856 65 Q CB 0.127 28.772 28.738 -0.156 0.000 0.902 65 Q HN 0.237 nan 8.270 nan 0.000 0.425 66 K N 0.835 120.986 120.400 -0.415 0.000 2.440 66 K HA 0.046 4.366 4.320 0.000 0.000 0.206 66 K C -0.231 176.172 176.600 -0.328 0.000 1.025 66 K CA -0.092 55.936 56.287 -0.432 0.000 1.135 66 K CB 0.300 32.384 32.500 -0.692 0.000 0.856 66 K HN 0.065 nan 8.250 nan 0.000 0.502 67 D N 1.610 121.861 120.400 -0.249 0.000 2.692 67 D HA -0.191 4.449 4.640 0.000 0.000 0.233 67 D C 0.782 176.995 176.300 -0.144 0.000 1.172 67 D CA 0.138 54.037 54.000 -0.169 0.000 0.636 67 D CB -0.648 40.071 40.800 -0.135 0.000 1.028 67 D HN 0.130 nan 8.370 nan 0.000 0.419 68 I N 0.331 120.804 120.570 -0.162 0.000 2.454 68 I HA -0.195 3.975 4.170 0.000 0.000 0.254 68 I C 1.851 177.963 176.117 -0.008 0.000 1.156 68 I CA 1.149 62.408 61.300 -0.069 0.000 1.433 68 I CB -0.663 37.315 38.000 -0.037 0.000 1.082 68 I HN 0.271 nan 8.210 nan 0.000 0.432 69 D N 1.065 121.447 120.400 -0.030 0.000 2.221 69 D HA -0.167 4.473 4.640 0.000 0.000 0.204 69 D C 1.149 177.460 176.300 0.017 0.000 0.982 69 D CA 1.174 55.171 54.000 -0.005 0.000 0.857 69 D CB -0.247 40.538 40.800 -0.025 0.000 0.934 69 D HN 0.498 nan 8.370 nan 0.000 0.475 70 N N -0.560 118.149 118.700 0.015 0.000 2.238 70 N HA 0.202 4.942 4.740 0.000 0.000 0.235 70 N C 1.244 176.803 175.510 0.083 0.000 1.209 70 N CA -0.144 52.934 53.050 0.045 0.000 0.879 70 N CB 1.098 39.608 38.487 0.038 0.000 1.136 70 N HN 0.009 nan 8.380 nan 0.000 0.517 71 I N 0.373 120.986 120.570 0.071 0.000 2.546 71 I HA -0.093 4.077 4.170 0.000 0.000 0.255 71 I C 1.408 177.647 176.117 0.202 0.000 1.163 71 I CA 0.955 62.324 61.300 0.113 0.000 1.457 71 I CB 0.234 38.263 38.000 0.048 0.000 1.092 71 I HN 0.114 nan 8.210 nan 0.000 0.434 72 I N 0.525 121.186 120.570 0.151 0.000 2.286 72 I HA -0.291 3.879 4.170 0.000 0.000 0.248 72 I C 2.474 178.685 176.117 0.155 0.000 1.115 72 I CA 1.773 63.161 61.300 0.148 0.000 1.392 72 I CB -0.251 37.818 38.000 0.114 0.000 1.065 72 I HN 0.358 nan 8.210 nan 0.000 0.418 73 S N -1.354 114.437 115.700 0.152 0.000 2.593 73 S HA -0.099 4.371 4.470 0.000 0.000 0.217 73 S C 0.351 175.045 174.600 0.157 0.000 0.966 73 S CA -0.577 57.699 58.200 0.126 0.000 0.914 73 S CB -0.588 62.672 63.200 0.099 0.000 0.776 73 S HN 0.416 nan 8.310 nan 0.000 0.523 74 W N 3.743 125.061 121.300 0.030 0.000 2.304 74 W HA 0.387 5.047 4.660 0.000 0.000 0.313 74 W C -0.513 176.024 176.519 0.030 0.000 1.323 74 W CA -0.486 56.875 57.345 0.027 0.000 1.223 74 W CB 0.510 29.984 29.460 0.024 0.000 1.237 74 W HN 0.086 nan 8.180 nan 0.000 0.535 75 Q N 7.812 127.190 119.800 -0.704 0.000 2.322 75 Q HA 0.269 4.609 4.340 0.000 0.000 0.256 75 Q C -1.984 173.256 176.000 -1.267 0.000 0.960 75 Q CA -2.035 53.346 55.803 -0.705 0.000 0.934 75 Q CB 0.776 29.282 28.738 -0.385 0.000 1.200 75 Q HN 0.316 nan 8.270 nan 0.000 0.435 76 P HA 0.075 nan 4.420 nan 0.000 0.269 76 P C -2.360 174.694 177.300 -0.409 0.000 1.217 76 P CA -0.938 61.675 63.100 -0.811 0.000 0.783 76 P CB -0.246 31.302 31.700 -0.255 0.000 0.898 77 P HA -0.077 nan 4.420 nan 0.000 0.265 77 P C 1.016 178.292 177.300 -0.041 0.000 1.187 77 P CA 0.400 63.464 63.100 -0.060 0.000 0.766 77 P CB 0.317 32.041 31.700 0.041 0.000 0.820 78 E N 1.948 122.147 120.200 -0.001 0.000 2.113 78 E HA -0.279 4.071 4.350 0.000 0.000 0.210 78 E C 1.582 178.180 176.600 -0.004 0.000 1.040 78 E CA 1.826 58.242 56.400 0.026 0.000 0.847 78 E CB -0.283 29.493 29.700 0.127 0.000 0.755 78 E HN 0.202 nan 8.360 nan 0.000 0.459 79 V N 0.414 120.328 119.914 0.000 0.000 2.515 79 V HA -0.211 3.909 4.120 0.000 0.000 0.250 79 V C 2.088 178.175 176.094 -0.012 0.000 1.058 79 V CA 1.696 63.914 62.300 -0.136 0.000 1.064 79 V CB -0.220 31.484 31.823 -0.199 0.000 0.675 79 V HN 0.318 nan 8.190 nan 0.000 0.461 80 I N -0.565 120.007 120.570 0.003 0.000 2.286 80 I HA -0.240 3.930 4.170 0.000 0.000 0.245 80 I C 2.634 178.744 176.117 -0.012 0.000 1.104 80 I CA 1.546 62.859 61.300 0.021 0.000 1.397 80 I CB -0.352 37.676 38.000 0.047 0.000 1.072 80 I HN 0.341 nan 8.210 nan 0.000 0.417 81 Q N 0.213 119.984 119.800 -0.048 0.000 2.135 81 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 81 Q C 2.236 178.160 176.000 -0.126 0.000 0.981 81 Q CA 1.339 57.099 55.803 -0.073 0.000 0.856 81 Q CB -0.117 28.571 28.738 -0.083 0.000 0.902 81 Q HN 0.563 nan 8.270 nan 0.000 0.425 82 Q N -0.943 118.739 119.800 -0.197 0.000 2.123 82 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 82 Q C 0.805 176.458 176.000 -0.579 0.000 0.966 82 Q CA 1.194 56.727 55.803 -0.449 0.000 0.845 82 Q CB 0.322 28.659 28.738 -0.668 0.000 0.907 82 Q HN 0.500 nan 8.270 nan 0.000 0.439 83 Y N -1.330 118.912 120.300 -0.096 0.000 2.499 83 Y HA 0.178 4.728 4.550 0.000 0.000 0.253 83 Y C 0.144 176.005 175.900 -0.066 0.000 1.105 83 Y CA -0.666 57.384 58.100 -0.084 0.000 1.240 83 Y CB 0.735 39.123 38.460 -0.119 0.000 1.289 83 Y HN -0.023 nan 8.280 nan 0.000 0.534 84 L N 2.585 123.839 121.223 0.052 0.000 2.385 84 L HA 0.298 4.638 4.340 0.000 0.000 0.281 84 L C 0.659 177.518 176.870 -0.017 0.000 1.106 84 L CA -0.471 54.383 54.840 0.023 0.000 0.856 84 L CB -0.170 41.907 42.059 0.030 0.000 1.186 84 L HN 0.162 nan 8.230 nan 0.000 0.453 85 S N 3.560 119.236 115.700 -0.041 0.000 2.608 85 S HA 0.875 5.345 4.470 0.000 0.000 0.261 85 S C 0.412 174.913 174.600 -0.164 0.000 1.314 85 S CA -0.074 58.052 58.200 -0.123 0.000 0.992 85 S CB 1.011 64.136 63.200 -0.125 0.000 0.935 85 S HN 1.679 nan 8.310 nan 0.000 0.564 86 G N -1.230 107.366 108.800 -0.340 0.000 2.555 86 G HA2 0.485 4.445 3.960 0.000 0.000 0.686 86 G HA3 0.485 4.445 3.960 0.000 0.000 0.686 86 G C -0.256 174.205 174.900 -0.731 0.000 1.275 86 G CA -0.276 44.509 45.100 -0.525 0.000 0.871 86 G HN 2.221 nan 8.290 nan 0.000 0.603 87 G N -1.044 106.947 108.800 -1.348 0.000 2.377 87 G HA2 0.613 4.573 3.960 0.000 0.000 0.297 87 G HA3 0.613 4.573 3.960 0.000 0.000 0.297 87 G C -0.655 173.669 174.900 -0.960 0.000 1.547 87 G CA 0.057 44.526 45.100 -1.050 0.000 0.833 87 G HN 1.227 nan 8.290 nan 0.000 0.583 88 M N 0.706 120.120 119.600 -0.310 0.000 2.162 88 M HA 0.534 5.014 4.480 0.000 0.000 0.356 88 M C -0.679 175.575 176.300 -0.076 0.000 1.303 88 M CA -0.201 55.110 55.300 0.019 0.000 1.116 88 M CB 0.507 33.234 32.600 0.212 0.000 1.632 88 M HN 0.641 nan 8.290 nan 0.000 0.469 89 C N 5.264 124.544 119.300 -0.033 0.000 2.727 89 C HA 0.764 5.224 4.460 0.000 0.000 0.369 89 C C 0.057 175.016 174.990 -0.051 0.000 1.067 89 C CA 0.732 59.701 59.018 -0.082 0.000 1.273 89 C CB 0.028 27.642 27.740 -0.209 0.000 1.778 89 C HN 1.203 nan 8.230 nan 0.000 0.467 90 G N 4.716 113.379 108.800 -0.228 0.000 2.829 90 G HA2 -0.058 3.902 3.960 0.000 0.000 0.628 90 G HA3 -0.058 3.902 3.960 0.000 0.000 0.628 90 G C -1.473 173.129 174.900 -0.498 0.000 1.412 90 G CA -0.241 44.719 45.100 -0.233 0.000 0.864 90 G HN 1.062 nan 8.290 nan 0.000 0.544 91 Y N 0.620 120.986 120.300 0.110 0.000 2.499 91 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 91 Y C 0.646 176.607 175.900 0.102 0.000 0.987 91 Y CA -0.266 57.895 58.100 0.102 0.000 1.044 91 Y CB 1.790 40.301 38.460 0.086 0.000 1.245 91 Y HN 0.937 nan 8.280 nan 0.000 0.461 92 D N 0.436 120.983 120.400 0.245 0.000 2.414 92 D HA 0.070 4.710 4.640 0.000 0.000 0.259 92 D C 0.677 177.084 176.300 0.178 0.000 1.269 92 D CA -0.270 53.847 54.000 0.195 0.000 1.028 92 D CB 0.628 41.538 40.800 0.182 0.000 1.093 92 D HN 0.567 nan 8.370 nan 0.000 0.545 93 L N -0.751 120.566 121.223 0.156 0.000 2.376 93 L HA -0.047 4.293 4.340 0.000 0.000 0.219 93 L C 1.114 178.045 176.870 0.102 0.000 1.133 93 L CA 0.949 55.862 54.840 0.121 0.000 0.816 93 L CB -0.279 41.845 42.059 0.107 0.000 0.933 93 L HN 0.361 nan 8.230 nan 0.000 0.449 94 D N -0.362 120.103 120.400 0.109 0.000 2.340 94 D HA 0.072 4.712 4.640 0.000 0.000 0.220 94 D C 1.628 177.972 176.300 0.073 0.000 1.039 94 D CA 0.998 55.048 54.000 0.082 0.000 0.866 94 D CB 0.690 41.537 40.800 0.079 0.000 0.913 94 D HN 0.341 nan 8.370 nan 0.000 0.523 95 G N 0.396 109.257 108.800 0.101 0.000 2.176 95 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 95 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 95 G C 0.483 175.472 174.900 0.149 0.000 0.986 95 G CA -0.016 45.131 45.100 0.079 0.000 0.643 95 G HN 0.376 nan 8.290 nan 0.000 0.522 96 C N 2.182 121.590 119.300 0.181 0.000 2.601 96 C HA 0.530 4.990 4.460 0.000 0.000 0.409 96 C C -1.249 173.923 174.990 0.303 0.000 1.293 96 C CA -1.209 57.927 59.018 0.197 0.000 2.101 96 C CB 0.824 28.638 27.740 0.124 0.000 2.639 96 C HN 0.373 nan 8.230 nan 0.000 0.592 97 P HA 0.166 nan 4.420 nan 0.000 0.267 97 P C -0.760 176.608 177.300 0.114 0.000 1.200 97 P CA 0.198 63.427 63.100 0.215 0.000 0.772 97 P CB 0.316 32.142 31.700 0.209 0.000 0.855 98 V N 3.989 123.922 119.914 0.032 0.000 2.459 98 V HA 0.364 4.484 4.120 0.000 0.000 0.295 98 V C -0.526 175.632 176.094 0.106 0.000 1.029 98 V CA -0.562 61.761 62.300 0.039 0.000 0.874 98 V CB 1.644 33.468 31.823 0.001 0.000 0.985 98 V HN 0.627 nan 8.190 nan 0.000 0.438 99 W N 5.617 126.852 121.300 -0.109 0.000 2.529 99 W HA 0.557 5.217 4.660 0.000 0.000 0.321 99 W C -1.918 174.478 176.519 -0.205 0.000 1.047 99 W CA -0.778 56.524 57.345 -0.071 0.000 1.216 99 W CB 1.643 31.072 29.460 -0.053 0.000 1.357 99 W HN 0.505 nan 8.180 nan 0.000 0.489 100 Y N 4.597 124.390 120.300 -0.846 0.000 2.341 100 Y HA 0.183 4.733 4.550 0.000 0.000 0.340 100 Y C 0.524 175.883 175.900 -0.902 0.000 0.997 100 Y CA -0.068 57.589 58.100 -0.739 0.000 1.149 100 Y CB 0.828 38.874 38.460 -0.691 0.000 1.171 100 Y HN 0.181 nan 8.280 nan 0.000 0.494 101 D N 4.455 124.642 120.400 -0.355 0.000 2.193 101 D HA 0.359 4.999 4.640 0.000 0.000 0.244 101 D C -0.528 175.534 176.300 -0.396 0.000 1.064 101 D CA -0.111 53.695 54.000 -0.323 0.000 0.845 101 D CB 1.982 42.516 40.800 -0.444 0.000 1.148 101 D HN 0.313 nan 8.370 nan 0.000 0.464 102 I N 4.038 124.411 120.570 -0.328 0.000 2.464 102 I HA 0.116 4.286 4.170 0.000 0.000 0.277 102 I C 1.050 177.049 176.117 -0.197 0.000 1.040 102 I CA -0.440 60.723 61.300 -0.228 0.000 1.153 102 I CB 1.214 39.086 38.000 -0.214 0.000 1.274 102 I HN 0.239 nan 8.210 nan 0.000 0.469 103 I N 3.561 123.987 120.570 -0.241 0.000 2.400 103 I HA 0.011 4.181 4.170 0.000 0.000 0.248 103 I C 2.509 178.552 176.117 -0.123 0.000 1.109 103 I CA 1.218 62.367 61.300 -0.252 0.000 1.425 103 I CB -1.097 36.694 38.000 -0.349 0.000 1.094 103 I HN 0.559 nan 8.210 nan 0.000 0.425 104 G N 3.391 112.146 108.800 -0.075 0.000 2.586 104 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 104 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 104 G C -0.678 174.331 174.900 0.181 0.000 1.216 104 G CA 1.017 46.157 45.100 0.067 0.000 0.786 104 G HN 0.345 nan 8.290 nan 0.000 0.583 105 P HA 0.180 nan 4.420 nan 0.000 0.249 105 P C 0.367 177.713 177.300 0.078 0.000 1.229 105 P CA -0.340 62.816 63.100 0.094 0.000 0.788 105 P CB 0.035 31.797 31.700 0.103 0.000 1.072 106 L N 1.753 123.031 121.223 0.092 0.000 2.513 106 L HA 0.147 4.487 4.340 0.000 0.000 0.272 106 L C 0.125 177.000 176.870 0.008 0.000 1.187 106 L CA 0.617 55.490 54.840 0.054 0.000 0.895 106 L CB -0.410 41.678 42.059 0.047 0.000 1.147 106 L HN -0.209 nan 8.230 nan 0.000 0.483 107 D N 3.886 124.263 120.400 -0.038 0.000 2.485 107 D HA 0.383 5.023 4.640 0.000 0.000 0.256 107 D C 0.784 177.004 176.300 -0.132 0.000 1.141 107 D CA 0.256 54.187 54.000 -0.114 0.000 0.942 107 D CB 1.093 41.818 40.800 -0.125 0.000 1.003 107 D HN 0.643 nan 8.370 nan 0.000 0.507 108 A N 3.801 126.557 122.820 -0.107 0.000 1.930 108 A HA -0.132 4.188 4.320 0.000 0.000 0.217 108 A C 2.072 179.586 177.584 -0.115 0.000 1.175 108 A CA 1.076 53.090 52.037 -0.039 0.000 0.627 108 A CB -0.221 18.829 19.000 0.082 0.000 0.815 108 A HN 0.487 nan 8.150 nan 0.000 0.443 109 K N -0.744 119.415 120.400 -0.401 0.000 2.009 109 K HA -0.146 4.174 4.320 0.000 0.000 0.210 109 K C 2.115 178.153 176.600 -0.936 0.000 1.049 109 K CA 1.422 57.098 56.287 -1.019 0.000 0.929 109 K CB -0.558 31.177 32.500 -1.275 0.000 0.714 109 K HN 0.436 nan 8.250 nan 0.000 0.440 110 G N 1.027 109.512 108.800 -0.525 0.000 2.440 110 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 110 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 110 G C 1.471 176.218 174.900 -0.254 0.000 1.154 110 G CA 0.910 45.808 45.100 -0.336 0.000 0.767 110 G HN 0.171 nan 8.290 nan 0.000 0.552 111 L N -0.269 120.844 121.223 -0.182 0.000 2.005 111 L HA 0.026 4.366 4.340 0.000 0.000 0.207 111 L C 2.888 179.733 176.870 -0.042 0.000 1.072 111 L CA 0.647 55.441 54.840 -0.076 0.000 0.744 111 L CB -0.376 41.662 42.059 -0.035 0.000 0.895 111 L HN 0.160 nan 8.230 nan 0.000 0.433 112 L N -1.345 119.839 121.223 -0.065 0.000 2.201 112 L HA -0.183 4.157 4.340 0.000 0.000 0.212 112 L C 2.099 179.082 176.870 0.189 0.000 1.105 112 L CA 0.747 55.618 54.840 0.051 0.000 0.775 112 L CB -0.291 41.838 42.059 0.118 0.000 0.913 112 L HN 0.219 nan 8.230 nan 0.000 0.440 113 F N -1.229 118.613 119.950 -0.181 0.000 2.789 113 F HA 0.043 4.570 4.527 -0.000 0.000 0.300 113 F C 2.143 177.816 175.800 -0.212 0.000 1.132 113 F CA 0.158 57.967 58.000 -0.317 0.000 1.404 113 F CB -0.513 37.994 39.000 -0.822 0.000 1.114 113 F HN -0.037 nan 8.300 nan 0.000 0.584 114 S N -1.302 114.442 115.700 0.072 0.000 2.559 114 S HA 0.610 5.080 4.470 0.000 0.000 0.226 114 S C 0.653 175.336 174.600 0.140 0.000 1.030 114 S CA 0.230 58.521 58.200 0.151 0.000 0.956 114 S CB 0.709 64.021 63.200 0.188 0.000 0.900 114 S HN 0.133 nan 8.310 nan 0.000 0.510 115 A N 1.627 124.513 122.820 0.110 0.000 2.594 115 A HA 0.746 5.066 4.320 0.000 0.000 0.291 115 A C -0.223 177.424 177.584 0.105 0.000 1.105 115 A CA -0.648 51.456 52.037 0.112 0.000 0.694 115 A CB 0.817 19.883 19.000 0.109 0.000 1.291 115 A HN 0.292 nan 8.150 nan 0.000 0.410 116 S N 0.241 116.005 115.700 0.106 0.000 2.585 116 S HA 0.206 4.676 4.470 0.000 0.000 0.273 116 S C 0.940 175.590 174.600 0.083 0.000 1.339 116 S CA 0.442 58.696 58.200 0.090 0.000 1.028 116 S CB 0.965 64.215 63.200 0.084 0.000 0.906 116 S HN 0.889 nan 8.310 nan 0.000 0.528 117 K N 0.953 121.392 120.400 0.066 0.000 2.103 117 K HA -0.226 4.094 4.320 0.000 0.000 0.207 117 K C 2.328 178.959 176.600 0.052 0.000 1.048 117 K CA 1.688 58.006 56.287 0.052 0.000 0.930 117 K CB -0.284 32.234 32.500 0.030 0.000 0.716 117 K HN 0.829 nan 8.250 nan 0.000 0.444 118 Q N 0.310 120.138 119.800 0.046 0.000 2.096 118 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 118 Q C 1.149 177.170 176.000 0.035 0.000 0.982 118 Q CA 2.055 57.875 55.803 0.028 0.000 0.850 118 Q CB 0.009 28.755 28.738 0.012 0.000 0.901 118 Q HN 0.345 nan 8.270 nan 0.000 0.422 119 D N 0.214 120.670 120.400 0.093 0.000 2.149 119 D HA -0.119 4.521 4.640 0.000 0.000 0.201 119 D C 1.854 178.276 176.300 0.204 0.000 0.972 119 D CA 0.497 54.612 54.000 0.192 0.000 0.835 119 D CB -0.098 40.871 40.800 0.283 0.000 0.966 119 D HN 0.211 nan 8.370 nan 0.000 0.476 120 L N 0.573 121.878 121.223 0.137 0.000 2.017 120 L HA -0.100 4.240 4.340 0.000 0.000 0.208 120 L C 2.157 179.081 176.870 0.089 0.000 1.073 120 L CA 1.423 56.329 54.840 0.110 0.000 0.745 120 L CB -0.521 41.584 42.059 0.075 0.000 0.894 120 L HN 0.013 nan 8.230 nan 0.000 0.432 121 L N -0.746 120.524 121.223 0.079 0.000 2.083 121 L HA -0.223 4.117 4.340 0.000 0.000 0.209 121 L C 2.782 179.707 176.870 0.093 0.000 1.083 121 L CA 1.544 56.443 54.840 0.099 0.000 0.752 121 L CB -0.570 41.549 42.059 0.099 0.000 0.899 121 L HN 0.341 nan 8.230 nan 0.000 0.433 122 R N -0.292 120.218 120.500 0.017 0.000 2.092 122 R HA -0.133 4.207 4.340 0.000 0.000 0.231 122 R C 2.192 178.504 176.300 0.021 0.000 1.119 122 R CA 1.752 57.789 56.100 -0.105 0.000 0.970 122 R CB -0.155 29.874 30.300 -0.451 0.000 0.864 122 R HN 0.235 nan 8.270 nan 0.000 0.440 123 T N 1.348 116.016 114.554 0.190 0.000 2.746 123 T HA -0.094 4.256 4.350 0.000 0.000 0.267 123 T C 1.568 176.342 174.700 0.124 0.000 1.039 123 T CA 1.200 63.467 62.100 0.277 0.000 1.142 123 T CB -0.007 69.017 68.868 0.259 0.000 0.866 123 T HN 0.205 nan 8.240 nan 0.000 0.444 124 K N 1.097 121.525 120.400 0.047 0.000 2.057 124 K HA 0.106 4.426 4.320 0.000 0.000 0.206 124 K C 2.300 178.951 176.600 0.085 0.000 1.050 124 K CA 1.070 57.323 56.287 -0.057 0.000 0.935 124 K CB -0.576 31.770 32.500 -0.256 0.000 0.715 124 K HN 0.416 nan 8.250 nan 0.000 0.439 125 M N 0.263 119.975 119.600 0.187 0.000 2.082 125 M HA -0.191 4.289 4.480 0.000 0.000 0.258 125 M C 2.452 178.832 176.300 0.133 0.000 1.069 125 M CA 1.659 57.101 55.300 0.236 0.000 1.102 125 M CB -0.354 32.412 32.600 0.277 0.000 1.336 125 M HN 0.087 nan 8.290 nan 0.000 0.404 126 R N 0.669 121.239 120.500 0.117 0.000 2.081 126 R HA -0.174 4.166 4.340 0.000 0.000 0.235 126 R C 1.840 178.172 176.300 0.054 0.000 1.131 126 R CA 1.819 57.994 56.100 0.126 0.000 0.960 126 R CB -0.133 30.303 30.300 0.227 0.000 0.856 126 R HN 0.436 nan 8.270 nan 0.000 0.436 127 E N -0.260 119.929 120.200 -0.017 0.000 2.070 127 E HA -0.266 4.084 4.350 0.000 0.000 0.197 127 E C 2.153 178.581 176.600 -0.287 0.000 1.004 127 E CA 1.770 58.056 56.400 -0.190 0.000 0.805 127 E CB -0.185 29.266 29.700 -0.414 0.000 0.744 127 E HN 0.450 nan 8.360 nan 0.000 0.451 128 C N 1.073 120.202 119.300 -0.284 0.000 2.429 128 C HA -0.080 4.380 4.460 0.000 0.000 0.277 128 C C 2.485 177.295 174.990 -0.300 0.000 1.262 128 C CA 0.345 59.090 59.018 -0.455 0.000 1.733 128 C CB -0.666 26.541 27.740 -0.890 0.000 2.010 128 C HN 0.410 nan 8.230 nan 0.000 0.483 129 E N 0.826 120.979 120.200 -0.077 0.000 2.077 129 E HA -0.102 4.248 4.350 0.000 0.000 0.193 129 E C 2.136 178.769 176.600 0.054 0.000 0.989 129 E CA 0.947 57.404 56.400 0.095 0.000 0.800 129 E CB -0.508 29.290 29.700 0.162 0.000 0.746 129 E HN 0.639 nan 8.360 nan 0.000 0.452 130 L N 0.343 121.586 121.223 0.033 0.000 2.079 130 L HA -0.204 4.136 4.340 0.000 0.000 0.210 130 L C 2.575 179.472 176.870 0.044 0.000 1.081 130 L CA 0.854 55.726 54.840 0.054 0.000 0.752 130 L CB -0.387 41.722 42.059 0.084 0.000 0.896 130 L HN 0.118 nan 8.230 nan 0.000 0.433 131 L N -1.227 119.995 121.223 -0.002 0.000 2.027 131 L HA -0.236 4.105 4.340 0.000 0.000 0.206 131 L C 2.474 179.366 176.870 0.037 0.000 1.074 131 L CA 0.849 55.699 54.840 0.018 0.000 0.745 131 L CB -0.362 41.659 42.059 -0.063 0.000 0.898 131 L HN 0.175 nan 8.230 nan 0.000 0.433 132 L N -0.295 120.949 121.223 0.035 0.000 2.042 132 L HA -0.280 4.060 4.340 0.000 0.000 0.210 132 L C 2.683 179.568 176.870 0.024 0.000 1.076 132 L CA 1.768 56.653 54.840 0.075 0.000 0.749 132 L CB -0.718 41.443 42.059 0.170 0.000 0.893 132 L HN 0.344 nan 8.230 nan 0.000 0.432 133 Q N -0.744 119.048 119.800 -0.015 0.000 2.084 133 Q HA -0.279 4.061 4.340 0.000 0.000 0.202 133 Q C 2.102 177.932 176.000 -0.284 0.000 0.978 133 Q CA 1.750 57.455 55.803 -0.163 0.000 0.844 133 Q CB -0.027 28.629 28.738 -0.137 0.000 0.898 133 Q HN 0.414 nan 8.270 nan 0.000 0.426 134 E N -0.008 120.158 120.200 -0.056 0.000 2.110 134 E HA -0.155 4.195 4.350 0.000 0.000 0.193 134 E C 1.848 178.511 176.600 0.105 0.000 0.988 134 E CA 1.579 58.033 56.400 0.090 0.000 0.804 134 E CB -0.472 29.350 29.700 0.204 0.000 0.745 134 E HN 0.488 nan 8.360 nan 0.000 0.458 135 C N -0.037 119.304 119.300 0.067 0.000 2.429 135 C HA -0.007 4.453 4.460 0.000 0.000 0.277 135 C C 2.741 177.745 174.990 0.024 0.000 1.262 135 C CA 0.824 59.878 59.018 0.059 0.000 1.733 135 C CB -1.247 26.524 27.740 0.051 0.000 2.010 135 C HN 0.597 nan 8.230 nan 0.000 0.483 136 A N 0.083 122.892 122.820 -0.019 0.000 1.908 136 A HA -0.220 4.100 4.320 0.000 0.000 0.218 136 A C 1.905 179.525 177.584 0.059 0.000 1.181 136 A CA 1.872 53.898 52.037 -0.019 0.000 0.627 136 A CB -0.805 18.154 19.000 -0.068 0.000 0.818 136 A HN 0.696 nan 8.150 nan 0.000 0.445 137 H N -0.315 118.782 119.070 0.046 0.000 2.353 137 H HA -0.072 4.484 4.556 0.000 0.000 0.300 137 H C 2.285 177.610 175.328 -0.004 0.000 1.090 137 H CA 1.619 57.686 56.048 0.031 0.000 1.327 137 H CB -0.334 29.462 29.762 0.057 0.000 1.383 137 H HN 0.471 nan 8.280 nan 0.000 0.508 138 Q N -0.022 119.847 119.800 0.114 0.000 2.124 138 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 138 Q C 2.235 178.230 176.000 -0.010 0.000 0.977 138 Q CA 1.351 57.149 55.803 -0.008 0.000 0.850 138 Q CB -0.561 28.157 28.738 -0.032 0.000 0.901 138 Q HN 0.449 nan 8.270 nan 0.000 0.429 139 T N 0.795 115.354 114.554 0.008 0.000 2.684 139 T HA -0.130 4.220 4.350 0.000 0.000 0.267 139 T C 1.877 176.578 174.700 0.002 0.000 1.036 139 T CA 1.941 64.034 62.100 -0.012 0.000 1.148 139 T CB -0.281 68.573 68.868 -0.023 0.000 0.863 139 T HN 0.358 nan 8.240 nan 0.000 0.436 140 T N 1.594 116.166 114.554 0.031 0.000 2.777 140 T HA -0.040 4.310 4.350 0.000 0.000 0.266 140 T C 1.975 176.680 174.700 0.008 0.000 1.040 140 T CA 0.947 63.065 62.100 0.030 0.000 1.141 140 T CB -0.123 68.780 68.868 0.057 0.000 0.868 140 T HN 0.310 nan 8.240 nan 0.000 0.444 141 K N 0.848 121.247 120.400 -0.002 0.000 2.057 141 K HA 0.004 4.324 4.320 0.000 0.000 0.207 141 K C 1.955 178.535 176.600 -0.033 0.000 1.049 141 K CA 1.137 57.407 56.287 -0.028 0.000 0.931 141 K CB -0.208 32.257 32.500 -0.058 0.000 0.714 141 K HN 0.337 nan 8.250 nan 0.000 0.440 142 L N -0.620 120.581 121.223 -0.036 0.000 2.529 142 L HA 0.150 4.490 4.340 0.000 0.000 0.223 142 L C 1.109 177.970 176.870 -0.015 0.000 1.113 142 L CA 0.436 55.257 54.840 -0.032 0.000 0.861 142 L CB 0.176 42.210 42.059 -0.041 0.000 1.012 142 L HN 0.458 nan 8.230 nan 0.000 0.461 143 G N 1.809 110.603 108.800 -0.009 0.000 2.160 143 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 143 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 143 G C 0.192 175.093 174.900 0.001 0.000 1.008 143 G CA 0.573 45.674 45.100 0.001 0.000 0.724 143 G HN 0.567 nan 8.290 nan 0.000 0.514 144 R N -2.158 118.334 120.500 -0.013 0.000 2.663 144 R HA 0.692 5.032 4.340 0.000 0.000 0.267 144 R C -0.668 175.590 176.300 -0.070 0.000 1.038 144 R CA -1.294 54.793 56.100 -0.022 0.000 0.886 144 R CB 0.861 31.157 30.300 -0.007 0.000 1.249 144 R HN 0.051 nan 8.270 nan 0.000 0.463 145 K N 1.463 121.775 120.400 -0.146 0.000 2.412 145 K HA 0.198 4.518 4.320 0.000 0.000 0.284 145 K C -1.065 175.419 176.600 -0.194 0.000 1.046 145 K CA -0.043 56.065 56.287 -0.297 0.000 0.999 145 K CB 0.798 32.805 32.500 -0.821 0.000 0.941 145 K HN 0.486 nan 8.250 nan 0.000 0.474 146 V N 5.622 125.460 119.914 -0.126 0.000 2.495 146 V HA 0.342 4.462 4.120 0.000 0.000 0.298 146 V C 0.263 176.327 176.094 -0.049 0.000 1.031 146 V CA -0.351 61.912 62.300 -0.061 0.000 0.871 146 V CB 1.356 33.172 31.823 -0.012 0.000 0.988 146 V HN 0.968 nan 8.190 nan 0.000 0.432 147 E N 1.895 122.078 120.200 -0.029 0.000 2.767 147 E HA 0.177 4.527 4.350 0.000 0.000 0.192 147 E C -0.004 176.601 176.600 0.009 0.000 0.938 147 E CA -0.215 56.182 56.400 -0.006 0.000 1.312 147 E CB 0.914 30.603 29.700 -0.018 0.000 1.072 147 E HN 0.667 nan 8.360 nan 0.000 0.511 148 T N -0.403 114.161 114.554 0.017 0.000 2.907 148 T HA 0.766 5.116 4.350 0.000 0.000 0.290 148 T C -0.029 174.697 174.700 0.045 0.000 1.066 148 T CA -0.926 61.186 62.100 0.020 0.000 1.012 148 T CB 1.881 70.751 68.868 0.004 0.000 1.184 148 T HN 0.353 nan 8.240 nan 0.000 0.522 149 I N -1.916 118.679 120.570 0.041 0.000 2.730 149 I HA 0.749 4.919 4.170 0.000 0.000 0.298 149 I C -1.025 175.109 176.117 0.028 0.000 1.089 149 I CA -0.887 60.448 61.300 0.058 0.000 1.041 149 I CB 2.559 40.598 38.000 0.065 0.000 1.235 149 I HN 0.529 nan 8.210 nan 0.000 0.423 150 T N 6.118 120.695 114.554 0.039 0.000 2.794 150 T HA 0.618 4.968 4.350 0.000 0.000 0.280 150 T C -0.218 174.486 174.700 0.007 0.000 0.987 150 T CA -0.280 61.818 62.100 -0.004 0.000 0.993 150 T CB 1.050 69.945 68.868 0.044 0.000 0.939 150 T HN 0.374 nan 8.240 nan 0.000 0.449 151 I N 3.842 124.394 120.570 -0.030 0.000 2.433 151 I HA 0.463 4.633 4.170 0.000 0.000 0.292 151 I C -0.439 175.667 176.117 -0.017 0.000 1.001 151 I CA -0.863 60.449 61.300 0.021 0.000 1.119 151 I CB 1.768 39.828 38.000 0.100 0.000 1.289 151 I HN 0.451 nan 8.210 nan 0.000 0.438 152 I N 6.375 126.832 120.570 -0.189 0.000 2.330 152 I HA 0.201 4.371 4.170 0.000 0.000 0.289 152 I C -1.054 174.984 176.117 -0.131 0.000 1.001 152 I CA -0.552 60.617 61.300 -0.218 0.000 1.193 152 I CB 0.996 38.600 38.000 -0.660 0.000 1.345 152 I HN 0.473 nan 8.210 nan 0.000 0.461 153 Y N 5.845 126.078 120.300 -0.112 0.000 2.587 153 Y HA 0.252 4.803 4.550 0.000 0.000 0.328 153 Y C -0.159 175.690 175.900 -0.085 0.000 0.980 153 Y CA -0.728 57.337 58.100 -0.059 0.000 1.272 153 Y CB 0.627 39.090 38.460 0.005 0.000 1.094 153 Y HN 0.462 nan 8.280 nan 0.000 0.503 154 D N 4.232 124.525 120.400 -0.178 0.000 2.365 154 D HA 0.125 4.765 4.640 0.000 0.000 0.237 154 D C -0.173 176.055 176.300 -0.120 0.000 1.190 154 D CA 0.013 53.948 54.000 -0.110 0.000 0.867 154 D CB 0.718 41.531 40.800 0.022 0.000 1.050 154 D HN 0.645 nan 8.370 nan 0.000 0.491 155 C N 3.673 122.933 119.300 -0.066 0.000 2.754 155 C HA 0.155 4.615 4.460 0.000 0.000 0.276 155 C C 0.998 175.962 174.990 -0.044 0.000 1.264 155 C CA -0.523 58.480 59.018 -0.026 0.000 1.700 155 C CB -1.559 26.235 27.740 0.090 0.000 1.885 155 C HN 0.614 nan 8.230 nan 0.000 0.607 156 E N 0.668 120.832 120.200 -0.060 0.000 2.529 156 E HA 0.287 4.637 4.350 0.000 0.000 0.259 156 E C 1.320 177.919 176.600 -0.002 0.000 0.966 156 E CA 1.093 57.476 56.400 -0.029 0.000 0.937 156 E CB 0.095 29.780 29.700 -0.025 0.000 0.923 156 E HN 0.562 nan 8.360 nan 0.000 0.468 157 G N 3.474 112.288 108.800 0.024 0.000 2.179 157 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 157 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 157 G C 0.098 175.051 174.900 0.088 0.000 0.977 157 G CA 0.198 45.334 45.100 0.061 0.000 0.641 157 G HN 0.603 nan 8.290 nan 0.000 0.533 158 L N 1.354 122.574 121.223 -0.004 0.000 2.559 158 L HA 0.581 4.921 4.340 0.000 0.000 0.274 158 L C 0.806 177.766 176.870 0.150 0.000 1.205 158 L CA 1.403 56.195 54.840 -0.081 0.000 0.907 158 L CB 0.502 42.521 42.059 -0.068 0.000 1.153 158 L HN 0.732 nan 8.230 nan 0.000 0.490 159 G N 3.938 112.984 108.800 0.410 0.000 2.788 159 G HA2 0.323 4.283 3.960 0.000 0.000 0.293 159 G HA3 0.323 4.283 3.960 0.000 0.000 0.293 159 G C 0.258 175.277 174.900 0.199 0.000 1.392 159 G CA -0.601 44.648 45.100 0.248 0.000 0.810 159 G HN 0.645 nan 8.290 nan 0.000 0.508 160 L N 0.146 121.420 121.223 0.084 0.000 2.127 160 L HA -0.116 4.224 4.340 0.000 0.000 0.211 160 L C 3.052 179.914 176.870 -0.012 0.000 1.089 160 L CA 1.980 56.840 54.840 0.034 0.000 0.757 160 L CB -0.267 41.795 42.059 0.004 0.000 0.899 160 L HN 0.801 nan 8.230 nan 0.000 0.434 161 K N -0.625 119.723 120.400 -0.087 0.000 2.152 161 K HA -0.220 4.100 4.320 0.000 0.000 0.206 161 K C 1.692 178.182 176.600 -0.184 0.000 1.048 161 K CA 1.572 57.740 56.287 -0.197 0.000 0.933 161 K CB -0.448 31.862 32.500 -0.317 0.000 0.721 161 K HN 0.436 nan 8.250 nan 0.000 0.447 162 H N 0.606 119.686 119.070 0.017 0.000 2.555 162 H HA 0.073 4.629 4.556 0.000 0.000 0.269 162 H C 1.584 176.939 175.328 0.046 0.000 0.988 162 H CA 0.777 56.842 56.048 0.027 0.000 1.178 162 H CB 0.154 29.921 29.762 0.008 0.000 1.373 162 H HN 0.262 nan 8.280 nan 0.000 0.588 163 L N -0.548 120.753 121.223 0.129 0.000 2.592 163 L HA 0.052 4.392 4.340 0.000 0.000 0.227 163 L C 0.640 177.563 176.870 0.089 0.000 1.127 163 L CA -0.474 54.417 54.840 0.086 0.000 0.884 163 L CB -0.201 41.886 42.059 0.046 0.000 1.065 163 L HN 0.154 nan 8.230 nan 0.000 0.457 164 W N 3.055 124.301 121.300 -0.090 0.000 2.443 164 W HA -0.087 4.573 4.660 0.000 0.000 0.335 164 W C 1.613 178.088 176.519 -0.073 0.000 1.382 164 W CA -0.026 57.251 57.345 -0.113 0.000 1.305 164 W CB 0.509 29.881 29.460 -0.147 0.000 1.283 164 W HN -0.012 nan 8.180 nan 0.000 0.567 165 K N 5.840 126.009 120.400 -0.385 0.000 2.026 165 K HA -0.152 4.168 4.320 0.000 0.000 0.208 165 K C -0.694 175.587 176.600 -0.531 0.000 1.048 165 K CA 1.946 58.019 56.287 -0.356 0.000 0.929 165 K CB -0.872 31.482 32.500 -0.243 0.000 0.713 165 K HN 0.274 nan 8.250 nan 0.000 0.439 166 P HA -0.136 nan 4.420 nan 0.000 0.218 166 P C 0.715 177.636 177.300 -0.632 0.000 1.148 166 P CA 1.703 64.294 63.100 -0.849 0.000 0.822 166 P CB 0.000 30.969 31.700 -1.219 0.000 0.784 167 A N -0.749 121.690 122.820 -0.634 0.000 1.897 167 A HA -0.103 4.217 4.320 0.000 0.000 0.215 167 A C 2.286 179.831 177.584 -0.065 0.000 1.181 167 A CA 1.398 53.328 52.037 -0.177 0.000 0.620 167 A CB -1.585 17.470 19.000 0.093 0.000 0.821 167 A HN 0.003 nan 8.150 nan 0.000 0.443 168 V N 0.616 120.487 119.914 -0.071 0.000 2.287 168 V HA -0.311 3.809 4.120 0.000 0.000 0.248 168 V C 2.416 178.505 176.094 -0.008 0.000 1.053 168 V CA 2.385 64.700 62.300 0.025 0.000 1.027 168 V CB -0.972 30.869 31.823 0.031 0.000 0.646 168 V HN 0.640 nan 8.190 nan 0.000 0.447 169 E N 0.393 120.537 120.200 -0.094 0.000 2.077 169 E HA -0.196 4.154 4.350 0.000 0.000 0.193 169 E C 2.331 178.844 176.600 -0.144 0.000 0.989 169 E CA 1.323 57.652 56.400 -0.118 0.000 0.800 169 E CB -0.344 29.280 29.700 -0.127 0.000 0.746 169 E HN 0.615 nan 8.360 nan 0.000 0.452 170 A N 0.938 123.698 122.820 -0.100 0.000 1.898 170 A HA -0.201 4.119 4.320 0.000 0.000 0.216 170 A C 2.035 179.637 177.584 0.030 0.000 1.181 170 A CA 1.183 53.195 52.037 -0.041 0.000 0.620 170 A CB -0.690 18.297 19.000 -0.022 0.000 0.819 170 A HN 0.312 nan 8.150 nan 0.000 0.442 171 Y N 0.981 121.230 120.300 -0.085 0.000 2.181 171 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 171 Y C 2.516 178.335 175.900 -0.134 0.000 1.146 171 Y CA 1.062 59.153 58.100 -0.014 0.000 1.164 171 Y CB -0.916 37.557 38.460 0.021 0.000 0.982 171 Y HN 0.242 nan 8.280 nan 0.000 0.515 172 G N -0.298 108.224 108.800 -0.463 0.000 2.469 172 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 172 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 172 G C 1.566 175.960 174.900 -0.844 0.000 1.136 172 G CA 1.078 45.393 45.100 -1.308 0.000 0.759 172 G HN 0.502 nan 8.290 nan 0.000 0.562 173 E N -0.487 119.458 120.200 -0.425 0.000 2.077 173 E HA -0.124 4.226 4.350 0.000 0.000 0.193 173 E C 2.081 178.604 176.600 -0.128 0.000 0.989 173 E CA 0.932 57.204 56.400 -0.213 0.000 0.800 173 E CB -0.234 29.412 29.700 -0.090 0.000 0.746 173 E HN 0.516 nan 8.360 nan 0.000 0.452 174 F N 1.634 121.458 119.950 -0.211 0.000 2.102 174 F HA -0.158 4.369 4.527 0.000 0.000 0.298 174 F C 1.876 177.561 175.800 -0.192 0.000 1.105 174 F CA 1.235 59.142 58.000 -0.155 0.000 1.239 174 F CB -0.327 38.590 39.000 -0.139 0.000 0.991 174 F HN -0.106 nan 8.300 nan 0.000 0.474 175 L N -0.433 120.356 121.223 -0.725 0.000 2.012 175 L HA -0.307 4.033 4.340 0.000 0.000 0.210 175 L C 2.727 179.365 176.870 -0.388 0.000 1.073 175 L CA 1.620 56.039 54.840 -0.702 0.000 0.748 175 L CB -1.220 40.542 42.059 -0.495 0.000 0.891 175 L HN 0.298 nan 8.230 nan 0.000 0.431 176 C N -0.736 118.386 119.300 -0.297 0.000 2.413 176 C HA -0.230 4.230 4.460 0.000 0.000 0.276 176 C C 2.877 177.743 174.990 -0.207 0.000 1.248 176 C CA 0.726 59.639 59.018 -0.174 0.000 1.742 176 C CB -0.660 27.009 27.740 -0.118 0.000 2.017 176 C HN 0.545 nan 8.230 nan 0.000 0.481 177 M N 0.114 119.577 119.600 -0.229 0.000 2.108 177 M HA -0.151 4.329 4.480 0.000 0.000 0.261 177 M C 2.108 178.262 176.300 -0.243 0.000 1.066 177 M CA 1.964 57.123 55.300 -0.235 0.000 1.107 177 M CB -1.107 31.443 32.600 -0.085 0.000 1.356 177 M HN 0.464 nan 8.290 nan 0.000 0.406 178 F N 1.830 121.509 119.950 -0.452 0.000 2.095 178 F HA -0.220 4.307 4.527 0.000 0.000 0.298 178 F C 2.092 177.743 175.800 -0.249 0.000 1.104 178 F CA 1.934 59.714 58.000 -0.367 0.000 1.232 178 F CB -0.368 38.196 39.000 -0.726 0.000 0.987 178 F HN 0.232 nan 8.300 nan 0.000 0.475 179 E N 0.389 120.406 120.200 -0.305 0.000 2.106 179 E HA -0.189 4.161 4.350 0.000 0.000 0.192 179 E C 2.075 178.459 176.600 -0.360 0.000 0.984 179 E CA 1.484 57.680 56.400 -0.339 0.000 0.806 179 E CB -0.399 29.207 29.700 -0.157 0.000 0.750 179 E HN 0.653 nan 8.360 nan 0.000 0.458 180 E N 0.111 120.129 120.200 -0.303 0.000 2.299 180 E HA -0.000 4.350 4.350 0.000 0.000 0.193 180 E C 1.380 177.814 176.600 -0.277 0.000 0.998 180 E CA 0.310 56.564 56.400 -0.243 0.000 0.851 180 E CB 0.211 29.787 29.700 -0.206 0.000 0.795 180 E HN 0.147 nan 8.360 nan 0.000 0.492 181 N N -0.781 117.643 118.700 -0.460 0.000 2.257 181 N HA 0.032 4.772 4.740 0.000 0.000 0.200 181 N C -0.356 174.526 175.510 -1.046 0.000 1.163 181 N CA 0.325 53.000 53.050 -0.624 0.000 0.891 181 N CB 0.798 38.862 38.487 -0.705 0.000 1.067 181 N HN 0.100 nan 8.380 nan 0.000 0.497 182 Y N 1.668 121.565 120.300 -0.672 0.000 2.516 182 Y HA 0.354 4.904 4.550 0.000 0.000 0.341 182 Y C -2.299 173.046 175.900 -0.926 0.000 0.912 182 Y CA -1.835 55.820 58.100 -0.741 0.000 1.167 182 Y CB 0.805 38.883 38.460 -0.637 0.000 1.195 182 Y HN -0.062 nan 8.280 nan 0.000 0.610 183 P HA 0.011 nan 4.420 nan 0.000 0.271 183 P C 0.109 177.045 177.300 -0.607 0.000 1.218 183 P CA 0.356 63.004 63.100 -0.754 0.000 0.780 183 P CB 1.032 32.199 31.700 -0.889 0.000 0.901 184 E N -0.350 119.602 120.200 -0.414 0.000 2.586 184 E HA -0.167 4.183 4.350 0.000 0.000 0.259 184 E C 0.404 176.878 176.600 -0.210 0.000 1.107 184 E CA 1.002 57.231 56.400 -0.285 0.000 0.754 184 E CB -2.395 27.112 29.700 -0.322 0.000 1.335 184 E HN 0.536 nan 8.360 nan 0.000 0.411 185 T N -0.554 113.894 114.554 -0.178 0.000 3.034 185 T HA 0.099 4.449 4.350 0.000 0.000 0.248 185 T C 0.661 175.374 174.700 0.021 0.000 1.040 185 T CA -0.101 61.959 62.100 -0.067 0.000 1.107 185 T CB 0.253 69.093 68.868 -0.047 0.000 0.932 185 T HN 0.087 nan 8.240 nan 0.000 0.474 186 L N 2.950 124.214 121.223 0.069 0.000 2.361 186 L HA 0.319 4.659 4.340 0.000 0.000 0.278 186 L C 1.172 178.031 176.870 -0.018 0.000 1.113 186 L CA 0.254 55.131 54.840 0.062 0.000 0.849 186 L CB 0.692 42.818 42.059 0.112 0.000 1.155 186 L HN -0.099 nan 8.230 nan 0.000 0.452 187 K N 3.494 123.870 120.400 -0.040 0.000 2.099 187 K HA 0.119 4.439 4.320 0.000 0.000 0.203 187 K C 0.133 176.650 176.600 -0.138 0.000 1.047 187 K CA 0.312 56.557 56.287 -0.069 0.000 0.963 187 K CB 0.361 32.833 32.500 -0.047 0.000 0.759 187 K HN 0.648 nan 8.250 nan 0.000 0.451 188 R N -0.149 120.228 120.500 -0.205 0.000 2.644 188 R HA 0.358 4.698 4.340 0.000 0.000 0.257 188 R C -2.284 173.749 176.300 -0.446 0.000 1.082 188 R CA -0.412 55.454 56.100 -0.389 0.000 0.927 188 R CB 1.208 31.171 30.300 -0.562 0.000 1.258 188 R HN 0.136 nan 8.270 nan 0.000 0.459 189 L N 4.150 125.083 121.223 -0.484 0.000 2.376 189 L HA 0.645 4.985 4.340 0.000 0.000 0.275 189 L C -1.537 175.097 176.870 -0.392 0.000 0.987 189 L CA -0.563 54.071 54.840 -0.344 0.000 0.828 189 L CB 0.968 42.919 42.059 -0.181 0.000 1.249 189 L HN 0.580 nan 8.230 nan 0.000 0.409 190 F N 4.843 124.761 119.950 -0.054 0.000 2.385 190 F HA 0.405 4.932 4.527 0.000 0.000 0.360 190 F C 0.137 175.908 175.800 -0.048 0.000 1.122 190 F CA -0.637 57.332 58.000 -0.052 0.000 1.090 190 F CB 1.624 40.606 39.000 -0.030 0.000 1.150 190 F HN 0.039 nan 8.300 nan 0.000 0.472 191 V N 5.292 125.249 119.914 0.071 0.000 2.408 191 V HA 0.414 4.534 4.120 0.000 0.000 0.267 191 V C -0.120 175.908 176.094 -0.110 0.000 1.047 191 V CA -0.628 61.660 62.300 -0.021 0.000 0.937 191 V CB 1.022 32.724 31.823 -0.202 0.000 0.999 191 V HN 0.559 nan 8.190 nan 0.000 0.472 192 V N 2.313 122.118 119.914 -0.182 0.000 2.628 192 V HA 0.686 4.806 4.120 0.000 0.000 0.306 192 V C 0.178 175.973 176.094 -0.497 0.000 1.045 192 V CA -1.149 60.872 62.300 -0.465 0.000 0.905 192 V CB 1.366 32.711 31.823 -0.797 0.000 0.997 192 V HN 0.843 nan 8.190 nan 0.000 0.436 193 K N 1.101 121.171 120.400 -0.550 0.000 3.129 193 K HA -0.155 4.165 4.320 0.000 0.000 0.273 193 K C 0.520 177.021 176.600 -0.164 0.000 1.123 193 K CA 0.810 56.914 56.287 -0.305 0.000 0.800 193 K CB -1.673 30.648 32.500 -0.299 0.000 1.238 193 K HN 1.505 nan 8.250 nan 0.000 0.492 194 A N 1.608 124.314 122.820 -0.192 0.000 2.492 194 A HA 0.297 4.617 4.320 0.000 0.000 0.254 194 A C -0.963 176.600 177.584 -0.034 0.000 1.091 194 A CA -0.671 51.278 52.037 -0.147 0.000 0.768 194 A CB 0.014 18.744 19.000 -0.449 0.000 1.028 194 A HN 0.163 nan 8.150 nan 0.000 0.498 195 P HA 0.356 nan 4.420 nan 0.000 0.306 195 P C 0.356 177.725 177.300 0.115 0.000 1.309 195 P CA -0.535 62.607 63.100 0.070 0.000 0.759 195 P CB 0.833 32.577 31.700 0.073 0.000 1.314 196 K N -0.566 119.893 120.400 0.099 0.000 2.211 196 K HA -0.048 4.272 4.320 0.000 0.000 0.203 196 K C 1.767 178.444 176.600 0.128 0.000 1.050 196 K CA 0.954 57.304 56.287 0.105 0.000 0.945 196 K CB -1.342 31.207 32.500 0.082 0.000 0.732 196 K HN 0.190 nan 8.250 nan 0.000 0.451 197 L N 0.489 121.789 121.223 0.129 0.000 2.551 197 L HA 0.083 4.423 4.340 0.000 0.000 0.228 197 L C 1.574 178.528 176.870 0.141 0.000 1.153 197 L CA 0.818 55.729 54.840 0.119 0.000 0.851 197 L CB -0.573 41.549 42.059 0.106 0.000 0.959 197 L HN 0.231 nan 8.230 nan 0.000 0.451 198 F N 1.464 121.446 119.950 0.053 0.000 2.095 198 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 198 F C -0.581 175.278 175.800 0.098 0.000 1.104 198 F CA 1.514 59.552 58.000 0.063 0.000 1.232 198 F CB -1.437 37.582 39.000 0.032 0.000 0.987 198 F HN 0.173 nan 8.300 nan 0.000 0.475 199 P HA -0.162 nan 4.420 nan 0.000 0.216 199 P C 2.111 179.389 177.300 -0.037 0.000 1.150 199 P CA 1.702 64.799 63.100 -0.004 0.000 0.837 199 P CB -0.048 31.713 31.700 0.102 0.000 0.786 200 V N 0.119 120.028 119.914 -0.009 0.000 2.307 200 V HA -0.246 3.874 4.120 0.000 0.000 0.245 200 V C 2.452 178.520 176.094 -0.043 0.000 1.045 200 V CA 2.277 64.573 62.300 -0.008 0.000 1.024 200 V CB -1.646 30.189 31.823 0.021 0.000 0.651 200 V HN 0.091 nan 8.190 nan 0.000 0.449 201 A N -0.998 121.783 122.820 -0.064 0.000 1.902 201 A HA -0.291 4.029 4.320 0.000 0.000 0.217 201 A C 2.167 179.672 177.584 -0.132 0.000 1.181 201 A CA 2.235 54.230 52.037 -0.070 0.000 0.623 201 A CB -0.805 18.169 19.000 -0.044 0.000 0.818 201 A HN 0.662 nan 8.150 nan 0.000 0.443 202 Y N 0.927 120.961 120.300 -0.443 0.000 2.242 202 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 202 Y C 2.195 177.967 175.900 -0.214 0.000 1.137 202 Y CA 1.842 59.671 58.100 -0.451 0.000 1.181 202 Y CB -0.326 37.635 38.460 -0.831 0.000 0.989 202 Y HN 0.375 nan 8.280 nan 0.000 0.527 203 N N 0.506 119.100 118.700 -0.176 0.000 2.205 203 N HA -0.174 4.566 4.740 0.000 0.000 0.186 203 N C 1.665 177.053 175.510 -0.204 0.000 1.015 203 N CA 1.526 54.468 53.050 -0.181 0.000 0.862 203 N CB -0.416 38.030 38.487 -0.067 0.000 0.986 203 N HN 0.496 nan 8.380 nan 0.000 0.429 204 L N -0.143 120.996 121.223 -0.140 0.000 2.141 204 L HA -0.108 4.232 4.340 0.000 0.000 0.209 204 L C 1.670 178.510 176.870 -0.049 0.000 1.094 204 L CA 0.889 55.686 54.840 -0.071 0.000 0.763 204 L CB -0.323 41.739 42.059 0.006 0.000 0.908 204 L HN 0.271 nan 8.230 nan 0.000 0.437 205 I N -4.730 115.784 120.570 -0.093 0.000 4.070 205 I HA 0.060 4.230 4.170 0.000 0.000 0.328 205 I C 2.092 178.090 176.117 -0.199 0.000 1.298 205 I CA 0.395 61.746 61.300 0.085 0.000 1.173 205 I CB -0.295 37.832 38.000 0.211 0.000 1.051 205 I HN -0.045 nan 8.210 nan 0.000 0.409 206 K N 1.955 122.040 120.400 -0.525 0.000 2.089 206 K HA -0.124 4.196 4.320 0.000 0.000 0.210 206 K C -0.572 175.802 176.600 -0.377 0.000 1.048 206 K CA 2.111 58.042 56.287 -0.592 0.000 0.926 206 K CB -1.069 31.043 32.500 -0.646 0.000 0.714 206 K HN 0.309 nan 8.250 nan 0.000 0.448 207 P HA -0.131 nan 4.420 nan 0.000 0.219 207 P C 0.486 177.511 177.300 -0.460 0.000 1.146 207 P CA 1.156 63.953 63.100 -0.506 0.000 0.808 207 P CB -0.015 31.253 31.700 -0.720 0.000 0.779 208 F N -1.680 118.180 119.950 -0.149 0.000 2.789 208 F HA 0.130 4.657 4.527 0.000 0.000 0.300 208 F C 1.196 176.913 175.800 -0.140 0.000 1.132 208 F CA 0.079 57.993 58.000 -0.142 0.000 1.404 208 F CB -0.675 38.228 39.000 -0.161 0.000 1.114 208 F HN -0.200 nan 8.300 nan 0.000 0.584 209 L N 0.343 121.561 121.223 -0.009 0.000 2.307 209 L HA 0.348 4.688 4.340 0.000 0.000 0.282 209 L C 0.768 177.617 176.870 -0.033 0.000 1.051 209 L CA -0.964 53.866 54.840 -0.017 0.000 0.804 209 L CB 1.225 43.270 42.059 -0.022 0.000 1.197 209 L HN -0.004 nan 8.230 nan 0.000 0.431 210 S N 0.660 116.342 115.700 -0.030 0.000 2.584 210 S HA 0.082 4.552 4.470 0.000 0.000 0.270 210 S C 0.819 175.399 174.600 -0.034 0.000 1.346 210 S CA -0.557 57.615 58.200 -0.047 0.000 1.018 210 S CB 0.985 64.143 63.200 -0.070 0.000 0.899 210 S HN 0.709 nan 8.310 nan 0.000 0.542 211 E N 0.804 120.981 120.200 -0.039 0.000 2.130 211 E HA -0.233 4.117 4.350 0.000 0.000 0.196 211 E C 1.427 178.009 176.600 -0.029 0.000 0.998 211 E CA 1.669 58.052 56.400 -0.028 0.000 0.806 211 E CB -0.259 29.422 29.700 -0.032 0.000 0.738 211 E HN 0.906 nan 8.360 nan 0.000 0.459 212 D N -0.166 120.207 120.400 -0.045 0.000 2.097 212 D HA -0.144 4.496 4.640 0.000 0.000 0.195 212 D C 1.869 178.147 176.300 -0.036 0.000 0.989 212 D CA 1.778 55.748 54.000 -0.051 0.000 0.827 212 D CB 0.067 40.819 40.800 -0.080 0.000 0.966 212 D HN -0.025 nan 8.370 nan 0.000 0.456 213 T N -0.441 114.100 114.554 -0.021 0.000 2.777 213 T HA -0.083 4.267 4.350 0.000 0.000 0.266 213 T C 1.977 176.677 174.700 0.001 0.000 1.040 213 T CA 0.935 63.038 62.100 0.005 0.000 1.141 213 T CB -0.168 68.725 68.868 0.041 0.000 0.868 213 T HN 0.151 nan 8.240 nan 0.000 0.444 214 R N 0.967 121.477 120.500 0.016 0.000 2.105 214 R HA -0.017 4.323 4.340 0.000 0.000 0.239 214 R C 2.479 178.784 176.300 0.008 0.000 1.135 214 R CA 1.122 57.251 56.100 0.047 0.000 0.967 214 R CB -0.131 30.210 30.300 0.069 0.000 0.861 214 R HN 0.337 nan 8.270 nan 0.000 0.442 215 K N 0.520 120.912 120.400 -0.013 0.000 2.280 215 K HA -0.124 4.196 4.320 0.000 0.000 0.202 215 K C 1.515 178.083 176.600 -0.053 0.000 1.047 215 K CA 1.094 57.364 56.287 -0.029 0.000 0.942 215 K CB 0.098 32.580 32.500 -0.030 0.000 0.739 215 K HN 0.102 nan 8.250 nan 0.000 0.457 216 K N 0.236 120.597 120.400 -0.066 0.000 2.393 216 K HA 0.162 4.482 4.320 0.000 0.000 0.193 216 K C 0.213 176.718 176.600 -0.159 0.000 1.026 216 K CA 0.031 56.251 56.287 -0.112 0.000 1.064 216 K CB 0.441 32.879 32.500 -0.104 0.000 0.833 216 K HN 0.021 nan 8.250 nan 0.000 0.521 217 I N 1.806 122.307 120.570 -0.116 0.000 2.371 217 I HA 0.129 4.299 4.170 0.000 0.000 0.290 217 I C -0.271 175.772 176.117 -0.124 0.000 1.028 217 I CA 0.032 61.254 61.300 -0.129 0.000 1.345 217 I CB 0.893 38.845 38.000 -0.080 0.000 1.407 217 I HN -0.054 nan 8.210 nan 0.000 0.501 218 M N 6.821 126.343 119.600 -0.130 0.000 2.085 218 M HA 0.327 4.807 4.480 0.000 0.000 0.309 218 M C -0.916 175.367 176.300 -0.029 0.000 0.947 218 M CA -0.692 54.577 55.300 -0.051 0.000 0.918 218 M CB 1.913 34.520 32.600 0.012 0.000 1.504 218 M HN 0.191 nan 8.290 nan 0.000 0.420 219 V N 5.469 125.329 119.914 -0.090 0.000 2.405 219 V HA 0.268 4.388 4.120 0.000 0.000 0.264 219 V C 0.341 176.390 176.094 -0.074 0.000 1.048 219 V CA -0.240 61.957 62.300 -0.172 0.000 0.966 219 V CB 0.111 31.748 31.823 -0.310 0.000 1.015 219 V HN 0.731 nan 8.190 nan 0.000 0.477 220 L N 4.048 125.254 121.223 -0.028 0.000 2.439 220 L HA 0.646 4.986 4.340 0.000 0.000 0.259 220 L C 1.161 178.055 176.870 0.039 0.000 1.129 220 L CA 0.039 54.914 54.840 0.059 0.000 0.803 220 L CB 0.956 43.104 42.059 0.148 0.000 1.161 220 L HN 0.714 nan 8.230 nan 0.000 0.462 221 G N -0.362 108.496 108.800 0.096 0.000 2.940 221 G HA2 0.433 4.393 3.960 0.000 0.000 0.164 221 G HA3 0.433 4.393 3.960 0.000 0.000 0.164 221 G C 0.729 175.753 174.900 0.207 0.000 1.326 221 G CA 0.249 45.409 45.100 0.101 0.000 1.020 221 G HN 0.696 nan 8.290 nan 0.000 0.586 222 A N -0.451 122.460 122.820 0.150 0.000 2.067 222 A HA 0.022 4.342 4.320 0.000 0.000 0.219 222 A C 1.666 179.298 177.584 0.079 0.000 1.158 222 A CA 1.257 53.392 52.037 0.162 0.000 0.661 222 A CB -0.320 18.727 19.000 0.078 0.000 0.801 222 A HN 0.371 nan 8.150 nan 0.000 0.452 223 N N 0.327 119.056 118.700 0.049 0.000 2.362 223 N HA -0.007 4.733 4.740 0.000 0.000 0.211 223 N C 1.161 176.639 175.510 -0.054 0.000 1.170 223 N CA 0.281 53.302 53.050 -0.048 0.000 0.828 223 N CB -0.372 38.100 38.487 -0.025 0.000 1.034 223 N HN 0.881 nan 8.380 nan 0.000 0.475 224 W N 0.867 122.152 121.300 -0.025 0.000 2.342 224 W HA -0.113 4.547 4.660 -0.000 0.000 0.297 224 W C 0.895 177.379 176.519 -0.058 0.000 1.213 224 W CA 0.413 57.734 57.345 -0.041 0.000 1.251 224 W CB -0.679 28.772 29.460 -0.014 0.000 1.136 224 W HN 0.038 nan 8.180 nan 0.000 0.526 225 K N 0.935 120.945 120.400 -0.650 0.000 2.026 225 K HA -0.169 4.151 4.320 0.000 0.000 0.208 225 K C 2.063 178.522 176.600 -0.235 0.000 1.048 225 K CA 2.163 58.129 56.287 -0.535 0.000 0.929 225 K CB -0.344 31.701 32.500 -0.759 0.000 0.713 225 K HN 0.166 nan 8.250 nan 0.000 0.439 226 E N 0.406 120.477 120.200 -0.216 0.000 2.097 226 E HA -0.201 4.149 4.350 0.000 0.000 0.196 226 E C 2.051 178.585 176.600 -0.109 0.000 1.000 226 E CA 1.432 57.750 56.400 -0.136 0.000 0.804 226 E CB -0.111 29.522 29.700 -0.112 0.000 0.740 226 E HN 0.065 nan 8.360 nan 0.000 0.454 227 V N 1.714 121.575 119.914 -0.089 0.000 2.295 227 V HA -0.257 3.863 4.120 0.000 0.000 0.246 227 V C 2.363 178.363 176.094 -0.158 0.000 1.049 227 V CA 1.472 63.718 62.300 -0.089 0.000 1.024 227 V CB -0.481 31.314 31.823 -0.047 0.000 0.648 227 V HN 0.280 nan 8.190 nan 0.000 0.447 228 L N -0.629 120.479 121.223 -0.192 0.000 2.079 228 L HA -0.180 4.160 4.340 0.000 0.000 0.210 228 L C 2.258 179.092 176.870 -0.060 0.000 1.081 228 L CA 1.486 56.206 54.840 -0.199 0.000 0.752 228 L CB -0.532 41.496 42.059 -0.051 0.000 0.896 228 L HN 0.326 nan 8.230 nan 0.000 0.433 229 L N -0.496 120.687 121.223 -0.067 0.000 2.552 229 L HA -0.104 4.236 4.340 0.000 0.000 0.227 229 L C 2.160 178.975 176.870 -0.092 0.000 1.146 229 L CA 0.561 55.370 54.840 -0.050 0.000 0.858 229 L CB -0.321 41.705 42.059 -0.056 0.000 0.969 229 L HN 0.215 nan 8.230 nan 0.000 0.451 230 K N -0.966 119.322 120.400 -0.187 0.000 2.366 230 K HA -0.036 4.284 4.320 0.000 0.000 0.198 230 K C 1.229 177.580 176.600 -0.416 0.000 1.044 230 K CA 0.670 56.750 56.287 -0.345 0.000 0.973 230 K CB 0.160 32.348 32.500 -0.521 0.000 0.767 230 K HN 0.414 nan 8.250 nan 0.000 0.475 231 H N -1.498 117.589 119.070 0.029 0.000 3.457 231 H HA 0.290 4.846 4.556 0.000 0.000 0.255 231 H C -0.000 175.382 175.328 0.091 0.000 1.082 231 H CA 0.115 56.216 56.048 0.088 0.000 1.189 231 H CB 1.198 31.066 29.762 0.177 0.000 1.511 231 H HN -0.042 nan 8.280 nan 0.000 0.527 232 I N 0.852 121.517 120.570 0.158 0.000 2.569 232 I HA 0.138 4.308 4.170 0.000 0.000 0.290 232 I C 0.224 176.395 176.117 0.091 0.000 1.088 232 I CA -0.784 60.597 61.300 0.136 0.000 1.047 232 I CB 2.657 40.743 38.000 0.143 0.000 1.237 232 I HN -0.119 nan 8.210 nan 0.000 0.421 233 S N 5.739 121.494 115.700 0.091 0.000 2.560 233 S HA 0.168 4.638 4.470 0.000 0.000 0.284 233 S C -1.555 173.085 174.600 0.066 0.000 1.327 233 S CA -0.671 57.570 58.200 0.068 0.000 1.055 233 S CB 0.847 64.091 63.200 0.074 0.000 0.868 233 S HN 0.400 nan 8.310 nan 0.000 0.506 234 P HA -0.125 nan 4.420 nan 0.000 0.216 234 P C 0.892 178.223 177.300 0.052 0.000 1.150 234 P CA 1.193 64.318 63.100 0.042 0.000 0.837 234 P CB -0.069 31.643 31.700 0.020 0.000 0.786 235 D N -1.432 118.999 120.400 0.052 0.000 2.378 235 D HA -0.134 4.506 4.640 0.000 0.000 0.227 235 D C 1.279 177.621 176.300 0.069 0.000 1.012 235 D CA 0.805 54.836 54.000 0.053 0.000 0.905 235 D CB -0.499 40.330 40.800 0.049 0.000 0.895 235 D HN 0.173 nan 8.370 nan 0.000 0.532 236 Q N 0.106 119.958 119.800 0.086 0.000 2.282 236 Q HA 0.203 4.543 4.340 0.000 0.000 0.206 236 Q C -0.018 176.046 176.000 0.106 0.000 0.878 236 Q CA 0.030 55.892 55.803 0.099 0.000 0.944 236 Q CB 1.818 30.632 28.738 0.128 0.000 1.100 236 Q HN 0.189 nan 8.270 nan 0.000 0.509 237 V N 2.622 122.603 119.914 0.112 0.000 2.495 237 V HA 0.336 4.456 4.120 0.000 0.000 0.298 237 V C -2.357 173.811 176.094 0.123 0.000 1.031 237 V CA -2.269 60.127 62.300 0.160 0.000 0.871 237 V CB 1.772 33.707 31.823 0.187 0.000 0.988 237 V HN -0.045 nan 8.190 nan 0.000 0.432 238 P HA 0.049 nan 4.420 nan 0.000 0.266 238 P C 1.139 178.505 177.300 0.109 0.000 1.195 238 P CA 0.178 63.333 63.100 0.092 0.000 0.768 238 P CB 0.651 32.417 31.700 0.111 0.000 0.838 239 V N 2.416 122.355 119.914 0.042 0.000 2.370 239 V HA -0.280 3.840 4.120 0.000 0.000 0.252 239 V C 2.276 178.363 176.094 -0.012 0.000 1.068 239 V CA 2.457 64.763 62.300 0.009 0.000 1.061 239 V CB -1.090 30.722 31.823 -0.019 0.000 0.656 239 V HN 0.654 nan 8.190 nan 0.000 0.455 240 E N -0.161 120.021 120.200 -0.031 0.000 2.153 240 E HA -0.208 4.142 4.350 0.000 0.000 0.194 240 E C 1.486 177.916 176.600 -0.283 0.000 0.988 240 E CA 1.598 57.889 56.400 -0.182 0.000 0.811 240 E CB -0.248 29.305 29.700 -0.245 0.000 0.746 240 E HN 0.773 nan 8.360 nan 0.000 0.466 241 Y N -1.542 118.868 120.300 0.183 0.000 2.555 241 Y HA 0.396 4.946 4.550 0.000 0.000 0.259 241 Y C 1.238 177.227 175.900 0.148 0.000 1.179 241 Y CA 0.173 58.480 58.100 0.345 0.000 1.230 241 Y CB 1.268 39.994 38.460 0.444 0.000 1.146 241 Y HN 0.189 nan 8.280 nan 0.000 0.526 242 G N -0.794 108.059 108.800 0.087 0.000 2.192 242 G HA2 -0.160 3.800 3.960 0.000 0.000 0.193 242 G HA3 -0.160 3.800 3.960 0.000 0.000 0.193 242 G C 0.599 175.499 174.900 0.001 0.000 0.999 242 G CA -0.286 44.789 45.100 -0.042 0.000 0.659 242 G HN 0.672 nan 8.290 nan 0.000 0.503 243 G N -0.797 108.038 108.800 0.058 0.000 2.736 243 G HA2 0.638 4.598 3.960 0.000 0.000 0.229 243 G HA3 0.638 4.598 3.960 0.000 0.000 0.229 243 G C 0.997 175.914 174.900 0.027 0.000 1.380 243 G CA 1.090 46.221 45.100 0.051 0.000 1.040 243 G HN 1.032 nan 8.290 nan 0.000 0.568 244 T N -2.499 112.072 114.554 0.029 0.000 3.040 244 T HA 0.331 4.681 4.350 0.000 0.000 0.266 244 T C 0.965 175.675 174.700 0.017 0.000 1.005 244 T CA -0.189 61.920 62.100 0.015 0.000 0.906 244 T CB -0.001 68.874 68.868 0.011 0.000 1.082 244 T HN 0.253 nan 8.240 nan 0.000 0.531 245 M N 4.011 123.627 119.600 0.027 0.000 2.228 245 M HA 0.323 4.803 4.480 0.000 0.000 0.351 245 M C -0.047 176.258 176.300 0.008 0.000 1.233 245 M CA 0.378 55.689 55.300 0.020 0.000 1.129 245 M CB 0.745 33.359 32.600 0.024 0.000 1.604 245 M HN 0.478 nan 8.290 nan 0.000 0.457 246 T N 0.415 114.970 114.554 0.001 0.000 2.887 246 T HA 0.436 4.786 4.350 0.000 0.000 0.292 246 T C -0.539 174.156 174.700 -0.008 0.000 1.087 246 T CA -1.203 60.892 62.100 -0.007 0.000 1.009 246 T CB 1.242 70.103 68.868 -0.012 0.000 1.203 246 T HN 0.537 nan 8.240 nan 0.000 0.518 247 D N 1.836 122.229 120.400 -0.012 0.000 2.419 247 D HA 0.149 4.789 4.640 0.000 0.000 0.236 247 D C -1.363 174.932 176.300 -0.008 0.000 1.165 247 D CA -1.355 52.639 54.000 -0.011 0.000 0.882 247 D CB 0.750 41.542 40.800 -0.014 0.000 1.201 247 D HN 0.309 nan 8.370 nan 0.000 0.443 248 P HA -0.157 nan 4.420 nan 0.000 0.219 248 P C 0.651 177.947 177.300 -0.007 0.000 1.144 248 P CA 1.159 64.257 63.100 -0.004 0.000 0.806 248 P CB 0.148 31.847 31.700 -0.002 0.000 0.771 249 D N -2.606 117.788 120.400 -0.010 0.000 2.349 249 D HA 0.093 4.733 4.640 0.000 0.000 0.214 249 D C 1.371 177.662 176.300 -0.016 0.000 1.063 249 D CA 0.549 54.542 54.000 -0.013 0.000 0.847 249 D CB -0.556 40.235 40.800 -0.014 0.000 0.933 249 D HN 0.218 nan 8.370 nan 0.000 0.513 250 G N 0.816 109.606 108.800 -0.016 0.000 2.175 250 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 250 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 250 G C 0.166 175.050 174.900 -0.027 0.000 0.982 250 G CA -0.087 45.001 45.100 -0.019 0.000 0.641 250 G HN 0.492 nan 8.290 nan 0.000 0.527 251 N N 1.770 120.452 118.700 -0.030 0.000 2.434 251 N HA 0.165 4.905 4.740 0.000 0.000 0.268 251 N C -0.565 174.919 175.510 -0.043 0.000 1.256 251 N CA -0.606 52.417 53.050 -0.044 0.000 0.914 251 N CB 1.355 39.814 38.487 -0.046 0.000 1.088 251 N HN 0.198 nan 8.380 nan 0.000 0.478 252 P HA -0.048 nan 4.420 nan 0.000 0.237 252 P C 0.412 177.682 177.300 -0.050 0.000 1.178 252 P CA 0.943 64.013 63.100 -0.050 0.000 0.766 252 P CB 0.413 32.075 31.700 -0.064 0.000 0.876 253 K N -1.156 119.198 120.400 -0.076 0.000 2.400 253 K HA 0.099 4.419 4.320 0.000 0.000 0.194 253 K C 0.275 176.930 176.600 0.091 0.000 1.033 253 K CA 0.131 56.383 56.287 -0.059 0.000 1.021 253 K CB -0.349 31.950 32.500 -0.334 0.000 0.808 253 K HN 0.002 nan 8.250 nan 0.000 0.505 254 C N 2.083 121.399 119.300 0.027 0.000 4.300 254 C HA -0.138 4.322 4.460 0.000 0.000 0.304 254 C C 1.179 176.198 174.990 0.047 0.000 1.367 254 C CA 0.287 59.312 59.018 0.011 0.000 2.032 254 C CB -2.028 25.688 27.740 -0.040 0.000 1.285 254 C HN 0.501 nan 8.230 nan 0.000 0.737 255 K N 1.022 121.469 120.400 0.079 0.000 2.283 255 K HA -0.128 4.192 4.320 0.000 0.000 0.202 255 K C 1.917 178.525 176.600 0.013 0.000 1.048 255 K CA 1.527 57.877 56.287 0.104 0.000 0.948 255 K CB -0.085 32.462 32.500 0.080 0.000 0.742 255 K HN 0.905 nan 8.250 nan 0.000 0.458 256 S N 0.941 116.637 115.700 -0.008 0.000 2.469 256 S HA -0.107 4.363 4.470 0.000 0.000 0.238 256 S C 1.615 176.190 174.600 -0.042 0.000 0.998 256 S CA 0.966 59.152 58.200 -0.023 0.000 0.957 256 S CB 0.020 63.210 63.200 -0.016 0.000 0.764 256 S HN 0.278 nan 8.310 nan 0.000 0.514 257 K N -0.225 120.134 120.400 -0.068 0.000 2.403 257 K HA 0.417 4.737 4.320 0.000 0.000 0.199 257 K C -0.087 176.397 176.600 -0.194 0.000 1.199 257 K CA 0.188 56.410 56.287 -0.110 0.000 0.924 257 K CB 0.495 32.926 32.500 -0.115 0.000 1.137 257 K HN 0.323 nan 8.250 nan 0.000 0.510 258 I N 2.313 122.745 120.570 -0.230 0.000 2.354 258 I HA 0.139 4.309 4.170 0.000 0.000 0.292 258 I C -0.423 175.457 176.117 -0.395 0.000 0.989 258 I CA -0.859 60.190 61.300 -0.417 0.000 1.188 258 I CB 1.261 38.907 38.000 -0.591 0.000 1.342 258 I HN 0.075 nan 8.210 nan 0.000 0.457 259 N N 5.279 123.735 118.700 -0.407 0.000 2.472 259 N HA 0.123 4.863 4.740 0.000 0.000 0.277 259 N C -0.543 174.722 175.510 -0.407 0.000 1.081 259 N CA 0.040 52.925 53.050 -0.275 0.000 0.973 259 N CB 0.834 39.210 38.487 -0.184 0.000 1.105 259 N HN 0.462 nan 8.380 nan 0.000 0.470 260 Y N 2.454 122.708 120.300 -0.077 0.000 2.625 260 Y HA 0.226 4.776 4.550 0.000 0.000 0.285 260 Y C 1.652 177.544 175.900 -0.013 0.000 1.168 260 Y CA 0.395 58.467 58.100 -0.047 0.000 1.250 260 Y CB 0.111 38.548 38.460 -0.038 0.000 1.130 260 Y HN 0.842 nan 8.280 nan 0.000 0.526 261 G N 0.734 109.575 108.800 0.069 0.000 2.574 261 G HA2 0.050 4.010 3.960 0.000 0.000 0.286 261 G HA3 0.050 4.010 3.960 0.000 0.000 0.286 261 G C 0.309 175.331 174.900 0.202 0.000 1.212 261 G CA 0.061 45.229 45.100 0.113 0.000 0.979 261 G HN 1.277 nan 8.290 nan 0.000 0.557 262 G N -1.878 107.025 108.800 0.172 0.000 2.428 262 G HA2 0.454 4.414 3.960 0.000 0.000 0.681 262 G HA3 0.454 4.414 3.960 0.000 0.000 0.681 262 G C -0.991 173.942 174.900 0.056 0.000 1.340 262 G CA 0.503 45.705 45.100 0.171 0.000 0.915 262 G HN 1.192 nan 8.290 nan 0.000 0.645 263 D N 0.004 120.393 120.400 -0.018 0.000 2.425 263 D HA 0.392 5.032 4.640 0.000 0.000 0.247 263 D C 0.932 177.049 176.300 -0.305 0.000 1.147 263 D CA 0.320 54.250 54.000 -0.116 0.000 0.879 263 D CB 0.982 41.741 40.800 -0.068 0.000 1.179 263 D HN 0.466 nan 8.370 nan 0.000 0.456 264 I N 4.519 124.857 120.570 -0.386 0.000 2.416 264 I HA 0.128 4.298 4.170 0.000 0.000 0.288 264 I C -1.867 174.131 176.117 -0.197 0.000 1.051 264 I CA -1.618 59.312 61.300 -0.617 0.000 1.375 264 I CB 0.693 38.432 38.000 -0.435 0.000 1.407 264 I HN 0.136 nan 8.210 nan 0.000 0.516 265 P HA 0.069 nan 4.420 nan 0.000 0.265 265 P C 0.460 177.743 177.300 -0.029 0.000 1.193 265 P CA -0.186 62.924 63.100 0.017 0.000 0.765 265 P CB 0.504 32.303 31.700 0.165 0.000 0.823 266 R N 3.012 123.348 120.500 -0.274 0.000 2.159 266 R HA -0.184 4.156 4.340 0.000 0.000 0.237 266 R C 1.866 177.956 176.300 -0.349 0.000 1.131 266 R CA 1.574 57.277 56.100 -0.661 0.000 0.982 266 R CB -0.202 29.767 30.300 -0.552 0.000 0.868 266 R HN 0.609 nan 8.270 nan 0.000 0.453 267 K N -0.925 119.372 120.400 -0.171 0.000 2.360 267 K HA -0.155 4.165 4.320 0.000 0.000 0.201 267 K C 1.042 177.566 176.600 -0.127 0.000 1.046 267 K CA 1.409 57.600 56.287 -0.161 0.000 0.945 267 K CB -0.197 32.173 32.500 -0.216 0.000 0.750 267 K HN 0.221 nan 8.250 nan 0.000 0.464 268 Y N 0.508 120.845 120.300 0.062 0.000 2.519 268 Y HA 0.076 4.626 4.550 0.000 0.000 0.287 268 Y C 0.298 176.355 175.900 0.262 0.000 1.128 268 Y CA -0.273 57.919 58.100 0.153 0.000 1.282 268 Y CB 0.006 38.561 38.460 0.158 0.000 1.027 268 Y HN -0.045 nan 8.280 nan 0.000 0.551 269 Y N 0.383 120.781 120.300 0.164 0.000 2.526 269 Y HA 0.105 4.655 4.550 0.000 0.000 0.330 269 Y C 1.300 177.252 175.900 0.087 0.000 1.156 269 Y CA -0.581 57.602 58.100 0.139 0.000 1.419 269 Y CB 0.905 39.428 38.460 0.106 0.000 1.250 269 Y HN -0.116 nan 8.280 nan 0.000 0.540 270 V N 1.099 121.136 119.914 0.206 0.000 3.528 270 V HA 0.308 4.428 4.120 0.000 0.000 0.294 270 V C 0.078 176.204 176.094 0.055 0.000 1.404 270 V CA 0.115 62.485 62.300 0.116 0.000 1.065 270 V CB -0.161 31.725 31.823 0.104 0.000 0.904 270 V HN 0.835 nan 8.190 nan 0.000 0.435 271 R N 0.215 120.722 120.500 0.012 0.000 2.733 271 R HA 0.538 4.878 4.340 0.000 0.000 0.272 271 R C -1.114 174.982 176.300 -0.341 0.000 1.029 271 R CA 0.087 56.115 56.100 -0.121 0.000 0.888 271 R CB 0.835 31.063 30.300 -0.120 0.000 1.251 271 R HN 0.125 nan 8.270 nan 0.000 0.464 272 D N -0.783 119.328 120.400 -0.482 0.000 2.503 272 D HA 0.078 4.718 4.640 0.000 0.000 0.218 272 D C -0.350 175.316 176.300 -1.057 0.000 1.183 272 D CA 0.004 53.569 54.000 -0.725 0.000 0.827 272 D CB 0.452 41.100 40.800 -0.254 0.000 1.034 272 D HN 0.607 nan 8.370 nan 0.000 0.510 273 Q N -0.857 118.398 119.800 -0.909 0.000 2.702 273 Q HA 0.502 4.842 4.340 0.000 0.000 0.289 273 Q C -1.246 174.711 176.000 -0.071 0.000 0.923 273 Q CA -1.219 54.363 55.803 -0.369 0.000 0.787 273 Q CB 1.669 30.342 28.738 -0.109 0.000 1.476 273 Q HN -0.012 nan 8.270 nan 0.000 0.402 274 V N -2.002 118.038 119.914 0.211 0.000 3.096 274 V HA 0.620 4.740 4.120 0.000 0.000 0.319 274 V C -0.373 175.762 176.094 0.069 0.000 1.103 274 V CA -1.209 61.182 62.300 0.153 0.000 1.016 274 V CB 1.450 33.393 31.823 0.200 0.000 1.090 274 V HN 0.768 nan 8.190 nan 0.000 0.449 275 K N 1.614 122.029 120.400 0.026 0.000 2.448 275 K HA 0.348 4.668 4.320 0.000 0.000 0.278 275 K C -0.368 176.201 176.600 -0.052 0.000 1.009 275 K CA 0.374 56.660 56.287 -0.003 0.000 0.995 275 K CB 0.229 32.723 32.500 -0.010 0.000 0.917 275 K HN 0.737 nan 8.250 nan 0.000 0.481 276 Q N 1.867 121.616 119.800 -0.084 0.000 2.379 276 Q HA 0.191 4.531 4.340 0.000 0.000 0.278 276 Q C -1.204 174.588 176.000 -0.348 0.000 1.068 276 Q CA -0.946 54.709 55.803 -0.247 0.000 0.816 276 Q CB 2.725 31.283 28.738 -0.299 0.000 1.387 276 Q HN 0.553 nan 8.270 nan 0.000 0.413 277 Q N 0.572 120.102 119.800 -0.449 0.000 2.416 277 Q HA 0.672 5.012 4.340 0.000 0.000 0.279 277 Q C -1.314 174.321 176.000 -0.607 0.000 1.101 277 Q CA -0.920 54.651 55.803 -0.387 0.000 0.830 277 Q CB 1.867 30.513 28.738 -0.153 0.000 1.402 277 Q HN 0.518 nan 8.270 nan 0.000 0.445 278 Y N -0.481 119.798 120.300 -0.035 0.000 2.477 278 Y HA 0.236 4.786 4.550 0.000 0.000 0.347 278 Y C 0.556 176.372 175.900 -0.140 0.000 0.981 278 Y CA -0.855 57.217 58.100 -0.047 0.000 1.033 278 Y CB 2.353 40.796 38.460 -0.029 0.000 1.245 278 Y HN 0.722 nan 8.280 nan 0.000 0.455 279 E N 0.879 121.047 120.200 -0.053 0.000 2.285 279 E HA -0.040 4.310 4.350 0.000 0.000 0.194 279 E C -0.379 175.779 176.600 -0.737 0.000 0.997 279 E CA 0.785 56.977 56.400 -0.346 0.000 0.845 279 E CB 0.212 29.725 29.700 -0.313 0.000 0.782 279 E HN 0.479 nan 8.360 nan 0.000 0.491 280 H N -1.289 117.589 119.070 -0.319 0.000 2.851 280 H HA 0.340 4.896 4.556 0.000 0.000 0.372 280 H C -1.135 173.897 175.328 -0.492 0.000 1.158 280 H CA -0.517 55.212 56.048 -0.532 0.000 1.159 280 H CB 2.128 31.249 29.762 -1.068 0.000 1.757 280 H HN -0.155 nan 8.280 nan 0.000 0.546 281 S N 1.941 117.528 115.700 -0.188 0.000 2.733 281 S HA 0.471 4.941 4.470 0.000 0.000 0.294 281 S C -0.905 173.630 174.600 -0.107 0.000 1.149 281 S CA -0.663 57.449 58.200 -0.146 0.000 1.034 281 S CB 0.206 63.354 63.200 -0.087 0.000 1.015 281 S HN 0.510 nan 8.310 nan 0.000 0.486 282 V N 3.177 123.015 119.914 -0.128 0.000 2.588 282 V HA 0.635 4.755 4.120 0.000 0.000 0.304 282 V C -0.522 175.503 176.094 -0.115 0.000 1.042 282 V CA -0.917 61.295 62.300 -0.148 0.000 0.877 282 V CB 1.459 33.050 31.823 -0.386 0.000 0.996 282 V HN 0.838 nan 8.190 nan 0.000 0.425 283 Q N 3.912 123.678 119.800 -0.056 0.000 2.332 283 Q HA 0.598 4.938 4.340 0.000 0.000 0.263 283 Q C -0.807 175.193 176.000 -0.002 0.000 0.979 283 Q CA 0.175 55.967 55.803 -0.019 0.000 0.885 283 Q CB 1.517 30.259 28.738 0.007 0.000 1.218 283 Q HN 0.789 nan 8.270 nan 0.000 0.405 284 I N 1.516 122.098 120.570 0.020 0.000 2.478 284 I HA 0.225 4.395 4.170 0.000 0.000 0.287 284 I C -0.303 175.853 176.117 0.065 0.000 1.042 284 I CA -0.636 60.690 61.300 0.045 0.000 1.067 284 I CB 2.055 40.082 38.000 0.045 0.000 1.233 284 I HN 0.500 nan 8.210 nan 0.000 0.431 285 S N 4.406 120.115 115.700 0.015 0.000 2.593 285 S HA 0.249 4.720 4.470 0.000 0.000 0.269 285 S C 0.359 174.831 174.600 -0.212 0.000 1.334 285 S CA -0.506 57.666 58.200 -0.046 0.000 1.015 285 S CB 0.631 63.799 63.200 -0.053 0.000 0.912 285 S HN 0.538 nan 8.310 nan 0.000 0.541 286 R N 0.434 120.624 120.500 -0.518 0.000 2.494 286 R HA 0.179 4.519 4.340 0.000 0.000 0.291 286 R C 1.393 177.312 176.300 -0.636 0.000 0.953 286 R CA 1.304 56.948 56.100 -0.760 0.000 1.098 286 R CB -0.614 29.255 30.300 -0.717 0.000 0.911 286 R HN 0.987 nan 8.270 nan 0.000 0.407 287 G N 2.232 110.555 108.800 -0.795 0.000 2.205 287 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 287 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 287 G C -0.048 174.421 174.900 -0.717 0.000 0.980 287 G CA 0.401 44.629 45.100 -1.455 0.000 0.632 287 G HN 0.633 nan 8.290 nan 0.000 0.533 288 S N -0.542 114.938 115.700 -0.366 0.000 2.730 288 S HA 0.818 5.288 4.470 0.000 0.000 0.284 288 S C 0.250 174.804 174.600 -0.076 0.000 1.153 288 S CA 0.073 58.175 58.200 -0.162 0.000 0.995 288 S CB 1.800 64.949 63.200 -0.085 0.000 1.058 288 S HN 0.505 nan 8.310 nan 0.000 0.552 289 S N -0.206 115.481 115.700 -0.021 0.000 2.599 289 S HA 0.527 4.997 4.470 0.000 0.000 0.294 289 S C -1.310 173.346 174.600 0.094 0.000 1.094 289 S CA -0.631 57.587 58.200 0.029 0.000 0.931 289 S CB 1.275 64.460 63.200 -0.025 0.000 1.093 289 S HN 0.732 nan 8.310 nan 0.000 0.488 290 H N 1.064 120.167 119.070 0.056 0.000 2.529 290 H HA 0.485 5.041 4.556 -0.000 0.000 0.348 290 H C -0.929 174.417 175.328 0.030 0.000 1.079 290 H CA -0.348 55.743 56.048 0.072 0.000 1.198 290 H CB 0.836 30.688 29.762 0.150 0.000 1.521 290 H HN 0.427 nan 8.280 nan 0.000 0.514 291 Q N 3.745 123.250 119.800 -0.492 0.000 2.312 291 Q HA 0.508 4.848 4.340 0.000 0.000 0.263 291 Q C -1.101 174.644 176.000 -0.424 0.000 0.995 291 Q CA -1.276 54.306 55.803 -0.368 0.000 0.853 291 Q CB 2.917 31.479 28.738 -0.292 0.000 1.300 291 Q HN 0.413 nan 8.270 nan 0.000 0.448 292 V N 1.436 121.200 119.914 -0.249 0.000 2.555 292 V HA 0.431 4.551 4.120 0.000 0.000 0.302 292 V C -0.479 175.526 176.094 -0.148 0.000 1.038 292 V CA -0.848 61.351 62.300 -0.168 0.000 0.887 292 V CB 1.921 33.711 31.823 -0.056 0.000 0.991 292 V HN 0.736 nan 8.190 nan 0.000 0.434 293 E N 2.305 122.362 120.200 -0.238 0.000 2.199 293 E HA 0.607 4.957 4.350 0.000 0.000 0.269 293 E C -1.927 174.442 176.600 -0.384 0.000 0.899 293 E CA -0.619 55.673 56.400 -0.179 0.000 0.772 293 E CB 2.354 31.965 29.700 -0.147 0.000 1.155 293 E HN 0.677 nan 8.360 nan 0.000 0.408 294 Y N 0.866 121.210 120.300 0.073 0.000 2.361 294 Y HA 0.188 4.738 4.550 -0.000 0.000 0.337 294 Y C -0.130 175.835 175.900 0.108 0.000 0.965 294 Y CA -0.831 57.322 58.100 0.089 0.000 1.091 294 Y CB 1.789 40.305 38.460 0.094 0.000 1.182 294 Y HN 0.474 nan 8.280 nan 0.000 0.450 295 E N 4.413 124.721 120.200 0.180 0.000 2.194 295 E HA 0.461 4.811 4.350 0.000 0.000 0.284 295 E C -1.224 175.443 176.600 0.112 0.000 1.035 295 E CA -0.175 56.300 56.400 0.125 0.000 0.836 295 E CB 0.521 30.246 29.700 0.040 0.000 1.070 295 E HN 0.577 nan 8.360 nan 0.000 0.401 296 I N 6.395 127.041 120.570 0.127 0.000 2.420 296 I HA 0.149 4.319 4.170 0.000 0.000 0.282 296 I C 0.230 176.329 176.117 -0.029 0.000 1.019 296 I CA -0.314 61.015 61.300 0.048 0.000 1.130 296 I CB 1.312 39.324 38.000 0.020 0.000 1.262 296 I HN 0.646 nan 8.210 nan 0.000 0.454 297 L N 5.948 127.011 121.223 -0.268 0.000 2.500 297 L HA 0.425 4.765 4.340 0.000 0.000 0.219 297 L C -0.083 176.528 176.870 -0.431 0.000 1.057 297 L CA 0.567 55.126 54.840 -0.469 0.000 0.854 297 L CB 0.472 42.005 42.059 -0.877 0.000 1.078 297 L HN 0.274 nan 8.230 nan 0.000 0.480 298 F N 0.392 120.382 119.950 0.067 0.000 2.483 298 F HA 0.508 5.035 4.527 0.000 0.000 0.329 298 F C -1.813 174.020 175.800 0.054 0.000 1.064 298 F CA -2.492 55.540 58.000 0.055 0.000 0.986 298 F CB 0.143 39.170 39.000 0.046 0.000 1.218 298 F HN -0.155 nan 8.300 nan 0.000 0.484 299 P HA 0.288 nan 4.420 nan 0.000 0.279 299 P C 0.267 177.646 177.300 0.131 0.000 1.252 299 P CA -0.196 62.997 63.100 0.154 0.000 0.811 299 P CB 1.172 32.950 31.700 0.129 0.000 1.035 300 G N -0.339 108.520 108.800 0.099 0.000 2.136 300 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 300 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 300 G C 0.083 175.026 174.900 0.072 0.000 0.989 300 G CA -0.106 45.043 45.100 0.082 0.000 0.682 300 G HN 0.715 nan 8.290 nan 0.000 0.522 301 C N -0.453 118.886 119.300 0.065 0.000 2.382 301 C HA 0.779 5.239 4.460 0.000 0.000 0.363 301 C C 0.776 175.772 174.990 0.010 0.000 1.213 301 C CA -0.655 58.387 59.018 0.040 0.000 2.363 301 C CB 1.635 29.396 27.740 0.036 0.000 2.397 301 C HN 0.418 nan 8.230 nan 0.000 0.573 302 V N 2.970 122.886 119.914 0.003 0.000 2.531 302 V HA 0.369 4.489 4.120 0.000 0.000 0.301 302 V C -0.492 175.599 176.094 -0.006 0.000 1.034 302 V CA -0.431 61.871 62.300 0.003 0.000 0.865 302 V CB 1.558 33.393 31.823 0.020 0.000 0.995 302 V HN 0.650 nan 8.190 nan 0.000 0.424 303 L N 5.743 126.972 121.223 0.010 0.000 2.290 303 L HA 0.587 4.927 4.340 0.000 0.000 0.284 303 L C 0.033 177.014 176.870 0.185 0.000 1.078 303 L CA 0.387 55.270 54.840 0.071 0.000 0.815 303 L CB 0.719 42.825 42.059 0.078 0.000 1.162 303 L HN 0.731 nan 8.230 nan 0.000 0.435 304 R N 4.646 125.241 120.500 0.159 0.000 2.561 304 R HA 0.594 4.934 4.340 0.000 0.000 0.297 304 R C -1.917 174.532 176.300 0.247 0.000 0.969 304 R CA -0.669 55.466 56.100 0.059 0.000 0.879 304 R CB 1.254 31.546 30.300 -0.012 0.000 1.178 304 R HN 0.768 nan 8.270 nan 0.000 0.445 305 W N 2.966 124.355 121.300 0.148 0.000 3.031 305 W HA 0.484 5.144 4.660 -0.000 0.000 0.337 305 W C -1.683 174.967 176.519 0.218 0.000 1.187 305 W CA -0.902 56.577 57.345 0.224 0.000 1.166 305 W CB 0.873 30.507 29.460 0.291 0.000 1.437 305 W HN 0.561 nan 8.180 nan 0.000 0.551 306 Q N 1.969 122.081 119.800 0.520 0.000 2.379 306 Q HA 0.787 5.127 4.340 0.000 0.000 0.278 306 Q C -1.473 174.924 176.000 0.662 0.000 1.068 306 Q CA -0.943 55.116 55.803 0.426 0.000 0.816 306 Q CB 2.923 31.847 28.738 0.309 0.000 1.387 306 Q HN 0.849 nan 8.270 nan 0.000 0.413 307 F N -0.553 119.610 119.950 0.355 0.000 2.668 307 F HA 0.807 5.334 4.527 -0.000 0.000 0.309 307 F C -1.528 174.251 175.800 -0.036 0.000 1.117 307 F CA -1.270 56.802 58.000 0.121 0.000 0.951 307 F CB 1.731 40.797 39.000 0.111 0.000 1.323 307 F HN 0.742 nan 8.300 nan 0.000 0.451 308 M N 1.539 121.080 119.600 -0.099 0.000 2.550 308 M HA 0.852 5.332 4.480 0.000 0.000 0.292 308 M C -1.334 174.960 176.300 -0.010 0.000 1.221 308 M CA -0.706 54.561 55.300 -0.055 0.000 0.873 308 M CB 2.368 34.889 32.600 -0.132 0.000 1.727 308 M HN 0.732 nan 8.290 nan 0.000 0.459 309 S N -0.535 115.217 115.700 0.087 0.000 2.607 309 S HA 0.637 5.107 4.470 0.000 0.000 0.303 309 S C -1.282 173.346 174.600 0.048 0.000 1.086 309 S CA -0.765 57.464 58.200 0.048 0.000 0.995 309 S CB 1.844 65.104 63.200 0.101 0.000 1.084 309 S HN 0.795 nan 8.310 nan 0.000 0.507 310 D N -0.116 120.282 120.400 -0.004 0.000 2.441 310 D HA 0.533 5.173 4.640 0.000 0.000 0.231 310 D C 0.995 177.273 176.300 -0.036 0.000 1.073 310 D CA 0.636 54.632 54.000 -0.007 0.000 0.850 310 D CB 0.531 41.309 40.800 -0.037 0.000 1.062 310 D HN 0.983 nan 8.370 nan 0.000 0.524 311 G N 2.279 111.080 108.800 0.001 0.000 2.307 311 G HA2 0.150 4.110 3.960 0.000 0.000 0.210 311 G HA3 0.150 4.110 3.960 0.000 0.000 0.210 311 G C 0.273 175.106 174.900 -0.111 0.000 1.005 311 G CA 0.125 45.191 45.100 -0.056 0.000 0.634 311 G HN 1.148 nan 8.290 nan 0.000 0.496 312 A N -0.339 122.339 122.820 -0.236 0.000 2.515 312 A HA 0.610 4.930 4.320 0.000 0.000 0.292 312 A C -0.623 176.584 177.584 -0.628 0.000 1.065 312 A CA 0.460 52.161 52.037 -0.561 0.000 0.641 312 A CB 0.196 19.062 19.000 -0.224 0.000 1.306 312 A HN 1.228 nan 8.150 nan 0.000 0.441 313 D N 0.005 120.040 120.400 -0.608 0.000 2.354 313 D HA 0.388 5.028 4.640 0.000 0.000 0.238 313 D C 0.440 176.791 176.300 0.084 0.000 1.250 313 D CA 0.638 54.615 54.000 -0.038 0.000 0.911 313 D CB 0.538 41.397 40.800 0.098 0.000 1.163 313 D HN 1.506 nan 8.370 nan 0.000 0.456 314 V N -4.403 115.658 119.914 0.244 0.000 3.078 314 V HA 0.835 4.955 4.120 0.000 0.000 0.311 314 V C 0.441 176.736 176.094 0.335 0.000 1.138 314 V CA -0.859 61.592 62.300 0.252 0.000 1.007 314 V CB 1.273 33.258 31.823 0.271 0.000 1.045 314 V HN 0.809 nan 8.190 nan 0.000 0.432 315 G N 1.093 110.047 108.800 0.256 0.000 2.467 315 G HA2 0.584 4.544 3.960 0.000 0.000 0.257 315 G HA3 0.584 4.544 3.960 0.000 0.000 0.257 315 G C -1.346 173.770 174.900 0.360 0.000 1.227 315 G CA -0.162 45.097 45.100 0.265 0.000 0.835 315 G HN 1.170 nan 8.290 nan 0.000 0.556 316 F N 1.180 121.263 119.950 0.221 0.000 2.581 316 F HA 0.698 5.225 4.527 -0.000 0.000 0.311 316 F C -0.011 175.792 175.800 0.005 0.000 1.113 316 F CA -0.448 57.548 58.000 -0.007 0.000 0.935 316 F CB 2.029 41.010 39.000 -0.032 0.000 1.232 316 F HN 0.854 nan 8.300 nan 0.000 0.445 317 G N 5.132 113.377 108.800 -0.924 0.000 2.692 317 G HA2 0.663 4.623 3.960 0.000 0.000 0.291 317 G HA3 0.663 4.623 3.960 0.000 0.000 0.291 317 G C -2.152 172.127 174.900 -1.035 0.000 1.423 317 G CA -0.839 43.762 45.100 -0.831 0.000 0.843 317 G HN 0.715 nan 8.290 nan 0.000 0.486 318 I N -0.163 119.873 120.570 -0.889 0.000 2.608 318 I HA 0.602 4.772 4.170 0.000 0.000 0.295 318 I C -1.143 174.602 176.117 -0.621 0.000 1.049 318 I CA -0.660 60.282 61.300 -0.598 0.000 1.063 318 I CB 2.261 39.984 38.000 -0.461 0.000 1.248 318 I HN 0.282 nan 8.210 nan 0.000 0.424 319 F N 4.930 124.739 119.950 -0.236 0.000 2.611 319 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 319 F C -0.662 174.980 175.800 -0.263 0.000 1.061 319 F CA -0.965 56.908 58.000 -0.211 0.000 0.954 319 F CB 1.723 40.605 39.000 -0.197 0.000 1.301 319 F HN 0.138 nan 8.300 nan 0.000 0.482 320 L N 2.235 123.396 121.223 -0.102 0.000 2.356 320 L HA 0.499 4.839 4.340 0.000 0.000 0.277 320 L C -0.716 176.053 176.870 -0.168 0.000 0.996 320 L CA -0.647 54.001 54.840 -0.321 0.000 0.822 320 L CB 1.389 43.176 42.059 -0.453 0.000 1.256 320 L HN 0.439 nan 8.230 nan 0.000 0.413 321 K N 2.931 123.232 120.400 -0.164 0.000 2.350 321 K HA 0.270 4.590 4.320 0.000 0.000 0.279 321 K C -0.521 176.023 176.600 -0.093 0.000 1.027 321 K CA -0.182 56.041 56.287 -0.106 0.000 0.969 321 K CB 0.671 33.115 32.500 -0.093 0.000 0.954 321 K HN 0.623 nan 8.250 nan 0.000 0.474 322 T N 2.936 117.448 114.554 -0.071 0.000 2.733 322 T HA 0.467 4.817 4.350 0.000 0.000 0.294 322 T C 0.042 174.713 174.700 -0.048 0.000 0.956 322 T CA -0.365 61.702 62.100 -0.056 0.000 0.987 322 T CB 0.965 69.806 68.868 -0.045 0.000 0.920 322 T HN 0.704 nan 8.240 nan 0.000 0.470 333 M N 0.409 119.973 119.600 -0.060 0.000 2.575 333 M HA 0.384 4.864 4.480 0.000 0.000 0.284 333 M C -1.239 175.087 176.300 0.043 0.000 1.253 333 M CA -0.254 55.028 55.300 -0.031 0.000 0.861 333 M CB 3.016 35.561 32.600 -0.092 0.000 1.733 333 M HN -0.215 nan 8.290 nan 0.000 0.462 334 T N 1.280 115.875 114.554 0.069 0.000 2.824 334 T HA 0.328 4.678 4.350 0.000 0.000 0.282 334 T C -1.057 173.665 174.700 0.037 0.000 0.993 334 T CA -0.571 61.555 62.100 0.044 0.000 0.967 334 T CB 1.143 69.995 68.868 -0.025 0.000 0.960 334 T HN 0.551 nan 8.240 nan 0.000 0.441 335 E N 2.220 122.400 120.200 -0.034 0.000 2.376 335 E HA 0.156 4.506 4.350 0.000 0.000 0.266 335 E C 0.269 176.728 176.600 -0.236 0.000 1.009 335 E CA -0.188 56.040 56.400 -0.287 0.000 0.902 335 E CB 1.098 30.652 29.700 -0.245 0.000 0.972 335 E HN 0.286 nan 8.360 nan 0.000 0.439 336 V N 3.173 122.897 119.914 -0.317 0.000 2.948 336 V HA 0.034 4.154 4.120 0.000 0.000 0.234 336 V C -0.052 175.958 176.094 -0.140 0.000 1.205 336 V CA 0.071 62.274 62.300 -0.161 0.000 1.234 336 V CB 0.383 32.156 31.823 -0.084 0.000 1.020 336 V HN 0.416 nan 8.190 nan 0.000 0.491 337 L N 3.206 124.286 121.223 -0.239 0.000 2.295 337 L HA 0.613 4.953 4.340 0.000 0.000 0.281 337 L C -2.762 173.932 176.870 -0.293 0.000 1.018 337 L CA -2.180 52.555 54.840 -0.174 0.000 0.841 337 L CB 0.994 42.986 42.059 -0.110 0.000 1.218 337 L HN 0.020 nan 8.230 nan 0.000 0.424 338 P HA 0.012 nan 4.420 nan 0.000 0.266 338 P C -0.523 176.691 177.300 -0.143 0.000 1.195 338 P CA -0.002 62.977 63.100 -0.202 0.000 0.768 338 P CB 0.386 32.029 31.700 -0.095 0.000 0.838 339 N N 2.834 121.444 118.700 -0.151 0.000 2.407 339 N HA -0.047 4.693 4.740 0.000 0.000 0.250 339 N C -0.467 175.046 175.510 0.005 0.000 1.236 339 N CA 0.711 53.731 53.050 -0.051 0.000 0.879 339 N CB 0.402 38.885 38.487 -0.007 0.000 1.088 339 N HN 0.448 nan 8.380 nan 0.000 0.450 340 Q N 1.998 121.827 119.800 0.049 0.000 2.435 340 Q HA 0.289 4.629 4.340 0.000 0.000 0.282 340 Q C -1.071 174.843 176.000 -0.144 0.000 1.020 340 Q CA -0.889 54.849 55.803 -0.107 0.000 0.820 340 Q CB 1.469 30.051 28.738 -0.260 0.000 1.436 340 Q HN 0.515 nan 8.270 nan 0.000 0.395 341 R N 1.605 122.009 120.500 -0.161 0.000 2.490 341 R HA 0.348 4.688 4.340 0.000 0.000 0.278 341 R C -1.044 175.123 176.300 -0.221 0.000 1.069 341 R CA 0.080 56.151 56.100 -0.048 0.000 1.080 341 R CB 0.184 30.499 30.300 0.024 0.000 1.030 341 R HN 0.493 nan 8.270 nan 0.000 0.491 342 Y N -0.065 120.396 120.300 0.268 0.000 2.477 342 Y HA 0.242 4.792 4.550 0.000 0.000 0.347 342 Y C 0.702 176.766 175.900 0.273 0.000 0.981 342 Y CA -0.858 57.406 58.100 0.274 0.000 1.033 342 Y CB 1.685 40.366 38.460 0.368 0.000 1.245 342 Y HN 0.409 nan 8.280 nan 0.000 0.455 343 N N 1.394 120.319 118.700 0.374 0.000 3.111 343 N HA -0.018 4.722 4.740 0.000 0.000 0.302 343 N C 0.579 176.285 175.510 0.327 0.000 1.317 343 N CA 0.166 53.444 53.050 0.380 0.000 1.151 343 N CB 0.216 38.833 38.487 0.215 0.000 1.456 343 N HN 0.645 nan 8.380 nan 0.000 0.547 344 S N -0.338 115.598 115.700 0.393 0.000 2.603 344 S HA -0.106 4.364 4.470 0.000 0.000 0.229 344 S C 1.465 176.199 174.600 0.222 0.000 0.972 344 S CA 0.286 58.623 58.200 0.228 0.000 0.935 344 S CB -0.400 62.973 63.200 0.289 0.000 0.769 344 S HN 0.551 nan 8.310 nan 0.000 0.536 345 H N 1.052 120.175 119.070 0.089 0.000 2.535 345 H HA 0.290 4.846 4.556 -0.000 0.000 0.273 345 H C 1.529 176.881 175.328 0.040 0.000 0.983 345 H CA 0.357 56.437 56.048 0.053 0.000 1.238 345 H CB -0.466 29.326 29.762 0.050 0.000 1.412 345 H HN 0.423 nan 8.280 nan 0.000 0.562 346 L N 0.360 121.372 121.223 -0.351 0.000 2.349 346 L HA 0.222 4.562 4.340 0.000 0.000 0.200 346 L C 0.161 176.966 176.870 -0.110 0.000 1.064 346 L CA 0.167 54.842 54.840 -0.275 0.000 0.821 346 L CB 0.514 42.362 42.059 -0.352 0.000 1.027 346 L HN -0.030 nan 8.230 nan 0.000 0.476 347 V N 1.182 121.056 119.914 -0.065 0.000 2.525 347 V HA 0.351 4.471 4.120 0.000 0.000 0.299 347 V C -2.369 173.717 176.094 -0.013 0.000 1.034 347 V CA -1.584 60.696 62.300 -0.033 0.000 0.863 347 V CB 1.806 33.610 31.823 -0.032 0.000 0.999 347 V HN -0.022 nan 8.190 nan 0.000 0.423 348 P HA 0.204 nan 4.420 nan 0.000 0.269 348 P C -0.586 176.631 177.300 -0.139 0.000 1.215 348 P CA -0.100 62.981 63.100 -0.031 0.000 0.780 348 P CB 1.067 32.842 31.700 0.125 0.000 0.898 349 E N 1.619 121.546 120.200 -0.455 0.000 2.242 349 E HA 0.265 4.615 4.350 0.000 0.000 0.275 349 E C -0.126 176.237 176.600 -0.395 0.000 1.002 349 E CA -0.122 55.924 56.400 -0.590 0.000 0.841 349 E CB 1.378 30.274 29.700 -1.341 0.000 1.109 349 E HN 0.563 nan 8.360 nan 0.000 0.394 350 D N 0.036 120.290 120.400 -0.243 0.000 2.596 350 D HA 0.697 5.337 4.640 0.000 0.000 0.234 350 D C -0.361 175.657 176.300 -0.470 0.000 1.181 350 D CA -0.864 52.990 54.000 -0.245 0.000 0.856 350 D CB 2.168 42.968 40.800 0.001 0.000 1.498 350 D HN 0.451 nan 8.370 nan 0.000 0.446 351 G N -0.525 107.612 108.800 -1.105 0.000 2.576 351 G HA2 0.611 4.571 3.960 0.000 0.000 0.290 351 G HA3 0.611 4.571 3.960 0.000 0.000 0.290 351 G C -1.362 172.527 174.900 -1.685 0.000 1.442 351 G CA -0.602 43.721 45.100 -1.294 0.000 0.792 351 G HN 0.785 nan 8.290 nan 0.000 0.491 352 T N -2.163 111.789 114.554 -1.003 0.000 2.900 352 T HA 0.727 5.077 4.350 0.000 0.000 0.303 352 T C -1.525 173.156 174.700 -0.033 0.000 1.142 352 T CA -0.759 61.040 62.100 -0.502 0.000 1.007 352 T CB 2.135 70.879 68.868 -0.207 0.000 1.156 352 T HN 1.266 nan 8.240 nan 0.000 0.490 353 L N 1.170 122.508 121.223 0.192 0.000 2.470 353 L HA 0.599 4.939 4.340 0.000 0.000 0.268 353 L C -0.334 176.610 176.870 0.124 0.000 0.964 353 L CA -0.154 54.836 54.840 0.249 0.000 0.839 353 L CB 2.245 44.545 42.059 0.401 0.000 1.276 353 L HN 0.918 nan 8.230 nan 0.000 0.403 354 T N 3.883 118.497 114.554 0.101 0.000 2.817 354 T HA 0.096 4.446 4.350 0.000 0.000 0.295 354 T C 0.166 174.909 174.700 0.073 0.000 0.958 354 T CA 0.120 62.264 62.100 0.073 0.000 1.157 354 T CB -0.280 68.635 68.868 0.078 0.000 0.898 354 T HN 0.696 nan 8.240 nan 0.000 0.536 355 C N 4.686 123.998 119.300 0.020 0.000 2.484 355 C HA 0.185 4.645 4.460 0.000 0.000 0.494 355 C C 2.118 177.178 174.990 0.118 0.000 1.052 355 C CA -0.586 58.431 59.018 -0.002 0.000 1.307 355 C CB -1.930 25.663 27.740 -0.246 0.000 1.464 355 C HN 0.998 nan 8.230 nan 0.000 0.564 356 S N 0.696 116.488 115.700 0.154 0.000 2.383 356 S HA -0.069 4.401 4.470 0.000 0.000 0.227 356 S C 0.490 175.172 174.600 0.137 0.000 1.026 356 S CA 1.133 59.408 58.200 0.126 0.000 0.981 356 S CB -0.033 63.231 63.200 0.105 0.000 0.818 356 S HN 0.733 nan 8.310 nan 0.000 0.472 357 D N 1.935 122.445 120.400 0.182 0.000 2.168 357 D HA 0.361 5.001 4.640 0.000 0.000 0.246 357 D C -2.540 173.880 176.300 0.200 0.000 1.050 357 D CA -1.888 52.197 54.000 0.143 0.000 0.857 357 D CB 1.058 41.904 40.800 0.077 0.000 1.169 357 D HN 0.084 nan 8.370 nan 0.000 0.453 358 P HA 0.346 nan 4.420 nan 0.000 0.271 358 P C 0.130 177.481 177.300 0.086 0.000 1.216 358 P CA -0.047 63.124 63.100 0.118 0.000 0.776 358 P CB 1.222 32.950 31.700 0.047 0.000 0.881 359 G N 1.465 110.336 108.800 0.119 0.000 2.368 359 G HA2 0.186 4.146 3.960 0.000 0.000 0.269 359 G HA3 0.186 4.146 3.960 0.000 0.000 0.269 359 G C -1.643 173.308 174.900 0.085 0.000 1.291 359 G CA -0.795 44.319 45.100 0.023 0.000 0.903 359 G HN 0.432 nan 8.290 nan 0.000 0.483 360 I N 1.223 121.790 120.570 -0.006 0.000 2.312 360 I HA 0.374 4.544 4.170 0.000 0.000 0.290 360 I C -0.814 175.297 176.117 -0.009 0.000 1.008 360 I CA -0.541 60.790 61.300 0.051 0.000 1.226 360 I CB 1.017 39.015 38.000 -0.003 0.000 1.371 360 I HN 0.332 nan 8.210 nan 0.000 0.468 361 Y N 5.503 125.831 120.300 0.047 0.000 2.313 361 Y HA 0.436 4.986 4.550 0.000 0.000 0.332 361 Y C 0.121 176.046 175.900 0.042 0.000 1.071 361 Y CA -0.520 57.609 58.100 0.049 0.000 1.169 361 Y CB 1.467 39.971 38.460 0.073 0.000 1.192 361 Y HN 0.174 nan 8.280 nan 0.000 0.487 362 V N 5.842 125.818 119.914 0.102 0.000 2.483 362 V HA 0.380 4.500 4.120 0.000 0.000 0.297 362 V C -0.760 175.315 176.094 -0.032 0.000 1.027 362 V CA -0.881 61.428 62.300 0.014 0.000 0.855 362 V CB 1.408 33.194 31.823 -0.061 0.000 0.995 362 V HN 0.458 nan 8.190 nan 0.000 0.424 363 L N 5.329 126.464 121.223 -0.147 0.000 2.307 363 L HA 0.682 5.022 4.340 0.000 0.000 0.284 363 L C 0.077 176.646 176.870 -0.502 0.000 1.023 363 L CA -0.096 54.500 54.840 -0.407 0.000 0.810 363 L CB 1.325 43.154 42.059 -0.383 0.000 1.231 363 L HN 0.579 nan 8.230 nan 0.000 0.423 364 R N 2.734 122.856 120.500 -0.630 0.000 2.561 364 R HA 0.577 4.917 4.340 0.000 0.000 0.297 364 R C -1.733 174.253 176.300 -0.523 0.000 0.969 364 R CA -0.533 55.302 56.100 -0.442 0.000 0.879 364 R CB 1.143 31.322 30.300 -0.203 0.000 1.178 364 R HN 0.425 nan 8.270 nan 0.000 0.445 365 F N 2.609 122.529 119.950 -0.051 0.000 2.427 365 F HA 0.344 4.871 4.527 -0.000 0.000 0.346 365 F C -0.056 175.744 175.800 0.000 0.000 1.120 365 F CA -0.621 57.368 58.000 -0.019 0.000 1.033 365 F CB 1.765 40.732 39.000 -0.055 0.000 1.126 365 F HN 0.276 nan 8.300 nan 0.000 0.462 366 D N 2.363 122.871 120.400 0.179 0.000 2.408 366 D HA 0.178 4.818 4.640 0.000 0.000 0.243 366 D C -0.761 175.582 176.300 0.071 0.000 1.075 366 D CA -0.485 53.567 54.000 0.086 0.000 0.832 366 D CB 1.534 42.367 40.800 0.055 0.000 1.162 366 D HN 0.312 nan 8.370 nan 0.000 0.515 367 N N 0.372 119.077 118.700 0.008 0.000 2.509 367 N HA 0.201 4.941 4.740 0.000 0.000 0.287 367 N C -0.349 175.093 175.510 -0.113 0.000 1.121 367 N CA -0.145 52.888 53.050 -0.028 0.000 0.977 367 N CB 1.357 39.815 38.487 -0.047 0.000 1.167 367 N HN 0.182 nan 8.380 nan 0.000 0.476 368 T N 1.372 115.876 114.554 -0.083 0.000 2.882 368 T HA 0.153 4.503 4.350 0.000 0.000 0.287 368 T C 1.034 175.596 174.700 -0.230 0.000 1.014 368 T CA 0.103 62.137 62.100 -0.111 0.000 1.049 368 T CB 0.163 69.003 68.868 -0.047 0.000 1.001 368 T HN 0.424 nan 8.240 nan 0.000 0.525 369 Y N 2.225 122.443 120.300 -0.135 0.000 2.632 369 Y HA 0.130 4.680 4.550 0.000 0.000 0.301 369 Y C 1.973 177.693 175.900 -0.300 0.000 1.172 369 Y CA 0.214 58.200 58.100 -0.189 0.000 1.328 369 Y CB 0.027 38.394 38.460 -0.155 0.000 1.016 369 Y HN 0.588 nan 8.280 nan 0.000 0.529 370 S N 0.664 116.206 115.700 -0.263 0.000 2.558 370 S HA -0.125 4.345 4.470 0.000 0.000 0.293 370 S C 1.291 175.650 174.600 -0.402 0.000 1.292 370 S CA -0.399 57.390 58.200 -0.685 0.000 1.063 370 S CB 0.045 62.948 63.200 -0.496 0.000 0.831 370 S HN 0.374 nan 8.310 nan 0.000 0.499 371 F N 3.627 123.635 119.950 0.096 0.000 2.076 371 F HA -0.222 4.305 4.527 -0.000 0.000 0.285 371 F C 1.027 176.919 175.800 0.153 0.000 1.083 371 F CA 1.048 59.110 58.000 0.104 0.000 1.294 371 F CB -1.316 37.728 39.000 0.072 0.000 0.947 371 F HN 0.424 nan 8.300 nan 0.000 0.501 372 I N 1.641 122.482 120.570 0.451 0.000 2.336 372 I HA 0.278 4.448 4.170 0.000 0.000 0.292 372 I C 0.106 176.332 176.117 0.181 0.000 0.991 372 I CA -0.362 61.093 61.300 0.257 0.000 1.227 372 I CB 0.979 39.097 38.000 0.197 0.000 1.366 372 I HN 0.291 nan 8.210 nan 0.000 0.466 373 H N 4.686 123.763 119.070 0.012 0.000 2.990 373 H HA 0.695 5.251 4.556 -0.000 0.000 0.343 373 H C -1.523 173.783 175.328 -0.037 0.000 1.270 373 H CA -1.484 54.544 56.048 -0.034 0.000 1.118 373 H CB 1.487 31.218 29.762 -0.053 0.000 1.861 373 H HN 0.490 nan 8.280 nan 0.000 0.544 374 A N 2.006 124.794 122.820 -0.054 0.000 2.506 374 A HA 0.188 4.508 4.320 0.000 0.000 0.320 374 A C 1.263 178.807 177.584 -0.066 0.000 1.424 374 A CA -0.340 51.639 52.037 -0.097 0.000 1.044 374 A CB -0.237 18.751 19.000 -0.019 0.000 1.140 374 A HN 0.712 nan 8.150 nan 0.000 0.538 375 K N 1.439 121.711 120.400 -0.214 0.000 2.362 375 K HA 0.020 4.340 4.320 0.000 0.000 0.200 375 K C 0.362 176.951 176.600 -0.018 0.000 1.046 375 K CA 1.209 57.451 56.287 -0.075 0.000 0.952 375 K CB 0.106 32.530 32.500 -0.125 0.000 0.753 375 K HN 0.437 nan 8.250 nan 0.000 0.466 376 K N 0.441 120.810 120.400 -0.052 0.000 2.542 376 K HA 0.356 4.676 4.320 0.000 0.000 0.259 376 K C -1.860 174.678 176.600 -0.104 0.000 0.932 376 K CA -0.804 55.441 56.287 -0.069 0.000 0.820 376 K CB 2.903 35.364 32.500 -0.065 0.000 1.345 376 K HN -0.150 nan 8.250 nan 0.000 0.432 377 V N 3.029 122.847 119.914 -0.160 0.000 2.540 377 V HA 0.404 4.524 4.120 0.000 0.000 0.302 377 V C -0.824 175.147 176.094 -0.205 0.000 1.035 377 V CA -1.055 61.099 62.300 -0.244 0.000 0.873 377 V CB 1.842 33.351 31.823 -0.522 0.000 0.992 377 V HN 0.695 nan 8.190 nan 0.000 0.428 378 N N 4.721 123.265 118.700 -0.259 0.000 2.400 378 N HA 0.722 5.462 4.740 0.000 0.000 0.288 378 N C -0.910 174.424 175.510 -0.295 0.000 1.024 378 N CA -0.206 52.641 53.050 -0.338 0.000 0.894 378 N CB 2.277 40.463 38.487 -0.502 0.000 1.173 378 N HN 0.658 nan 8.380 nan 0.000 0.487 379 F N -1.730 118.212 119.950 -0.014 0.000 2.645 379 F HA 0.651 5.178 4.527 0.000 0.000 0.310 379 F C -0.847 175.262 175.800 0.514 0.000 1.102 379 F CA -0.818 57.363 58.000 0.301 0.000 0.952 379 F CB 1.484 40.668 39.000 0.308 0.000 1.326 379 F HN 0.044 nan 8.300 nan 0.000 0.456 380 T N 2.211 117.227 114.554 0.770 0.000 2.848 380 T HA 0.693 5.043 4.350 0.000 0.000 0.285 380 T C -1.376 173.719 174.700 0.658 0.000 0.995 380 T CA -0.629 61.825 62.100 0.590 0.000 0.970 380 T CB 1.830 70.898 68.868 0.334 0.000 0.976 380 T HN 0.628 nan 8.240 nan 0.000 0.441 381 V N 3.390 123.675 119.914 0.617 0.000 2.638 381 V HA 0.583 4.703 4.120 0.000 0.000 0.306 381 V C -0.612 175.570 176.094 0.146 0.000 1.052 381 V CA -0.877 61.661 62.300 0.396 0.000 0.885 381 V CB 2.113 34.150 31.823 0.357 0.000 0.999 381 V HN 0.895 nan 8.190 nan 0.000 0.424 382 E N 2.559 122.779 120.200 0.033 0.000 2.340 382 E HA 0.613 4.963 4.350 0.000 0.000 0.273 382 E C -1.620 174.927 176.600 -0.089 0.000 0.891 382 E CA -0.867 55.520 56.400 -0.021 0.000 0.757 382 E CB 3.028 32.758 29.700 0.051 0.000 1.231 382 E HN 0.381 nan 8.360 nan 0.000 0.439 383 V N 3.509 123.369 119.914 -0.089 0.000 2.348 383 V HA 0.234 4.354 4.120 0.000 0.000 0.270 383 V C -0.172 175.923 176.094 0.001 0.000 1.037 383 V CA -0.560 61.706 62.300 -0.056 0.000 0.872 383 V CB 0.270 32.073 31.823 -0.034 0.000 1.002 383 V HN 0.485 nan 8.190 nan 0.000 0.464 384 L N 6.410 127.635 121.223 0.003 0.000 2.305 384 L HA 0.514 4.854 4.340 0.000 0.000 0.281 384 L C -0.290 176.595 176.870 0.024 0.000 1.085 384 L CA -0.201 54.647 54.840 0.013 0.000 0.813 384 L CB 0.819 42.883 42.059 0.009 0.000 1.157 384 L HN 0.418 nan 8.230 nan 0.000 0.436 385 L N 4.738 125.977 121.223 0.027 0.000 2.331 385 L HA 0.551 4.891 4.340 0.000 0.000 0.275 385 L C -2.143 174.743 176.870 0.026 0.000 1.022 385 L CA -2.136 52.727 54.840 0.039 0.000 0.812 385 L CB 1.616 43.703 42.059 0.046 0.000 1.257 385 L HN 0.365 nan 8.230 nan 0.000 0.435 386 P HA 0.011 nan 4.420 nan 0.000 0.271 386 P C -1.037 176.283 177.300 0.032 0.000 1.216 386 P CA -0.273 62.848 63.100 0.036 0.000 0.776 386 P CB 0.675 32.406 31.700 0.050 0.000 0.881 387 D N 2.046 122.473 120.400 0.045 0.000 2.382 387 D HA -0.021 4.619 4.640 0.000 0.000 0.259 387 D C 1.284 177.622 176.300 0.064 0.000 1.224 387 D CA 0.208 54.250 54.000 0.069 0.000 0.894 387 D CB 0.509 41.409 40.800 0.167 0.000 1.127 387 D HN 0.155 nan 8.370 nan 0.000 0.487 388 K N 2.979 123.402 120.400 0.038 0.000 2.063 388 K HA -0.183 4.137 4.320 0.000 0.000 0.208 388 K C 1.864 178.484 176.600 0.035 0.000 1.048 388 K CA 1.263 57.565 56.287 0.024 0.000 0.928 388 K CB -0.119 32.381 32.500 0.000 0.000 0.713 388 K HN 0.561 nan 8.250 nan 0.000 0.442 389 A N 1.126 123.972 122.820 0.042 0.000 1.902 389 A HA -0.156 4.164 4.320 0.000 0.000 0.217 389 A C 2.255 179.862 177.584 0.039 0.000 1.181 389 A CA 1.886 53.944 52.037 0.036 0.000 0.623 389 A CB -0.511 18.512 19.000 0.039 0.000 0.818 389 A HN 0.185 nan 8.150 nan 0.000 0.443 390 S N -0.306 115.430 115.700 0.061 0.000 2.368 390 S HA -0.170 4.300 4.470 0.000 0.000 0.225 390 S C 1.833 176.493 174.600 0.101 0.000 1.030 390 S CA 1.429 59.681 58.200 0.086 0.000 0.999 390 S CB -0.310 62.972 63.200 0.136 0.000 0.844 390 S HN 0.686 nan 8.310 nan 0.000 0.459 391 E N 1.001 121.252 120.200 0.086 0.000 2.005 391 E HA -0.186 4.164 4.350 0.000 0.000 0.198 391 E C 1.990 178.619 176.600 0.049 0.000 1.010 391 E CA 1.021 57.464 56.400 0.072 0.000 0.825 391 E CB -0.220 29.513 29.700 0.055 0.000 0.769 391 E HN 0.265 nan 8.360 nan 0.000 0.456 392 E N 1.421 121.642 120.200 0.035 0.000 2.365 392 E HA -0.249 4.101 4.350 0.000 0.000 0.252 392 E C 0.825 177.439 176.600 0.023 0.000 1.017 392 E CA 1.551 57.966 56.400 0.024 0.000 1.051 392 E CB -0.778 28.932 29.700 0.018 0.000 0.978 392 E HN 0.289 nan 8.360 nan 0.000 0.523 393 K N 0.000 120.411 120.400 0.018 0.000 2.780 393 K HA 0.000 4.320 4.320 0.000 0.000 0.191 393 K CA 0.000 56.294 56.287 0.011 0.000 0.838 393 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 393 K HN 0.000 nan 8.250 nan 0.000 0.543