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 3h64_1_D DATA FIRST_RESID 182 DATA SEQUENCE EDGKVTISFM KELMQWYKDQ KKLHRKCAYQ ILVQVKEVLS KLSTLVETTL DATA SEQUENCE KETEKITVCG DTHGQFYDLL NIFELNGLPS ETNPYIFNGD FVDRGSFSVE DATA SEQUENCE VILTLFGFKL LYPDHFHLLR GNHETDNMNQ IYGFEGEVKA KYTAQMYELF DATA SEQUENCE SEVFEWLPLA QCINGKVLIM HGGLFSEDGV TLDDIRKIER NRQPPDSGPM DATA SEQUENCE CDLLWSDPQP QNGRSISKRG VSCQFGPDVT KAFLEENNLD YIIRSHEVKA DATA SEQUENCE EGYEVAHGGR CVTVFSAPNY CDQMGNKASY IHLQGSDLRP QFHQFTAVPH DATA SEQUENCE PNVKPMAYA 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 182 E HA 0.000 nan 4.350 nan 0.000 0.291 182 E C 0.000 176.520 176.600 -0.133 0.000 1.382 182 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 182 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 183 D N 0.878 121.212 120.400 -0.111 0.000 2.746 183 D HA -0.148 4.491 4.640 -0.003 0.000 0.236 183 D C 0.743 176.969 176.300 -0.123 0.000 1.129 183 D CA 1.847 55.786 54.000 -0.101 0.000 0.691 183 D CB -1.266 39.480 40.800 -0.090 0.000 1.077 183 D HN 0.900 nan 8.370 nan 0.000 0.432 184 G N 0.575 109.289 108.800 -0.144 0.000 2.412 184 G HA2 -0.345 3.614 3.960 -0.003 0.000 0.297 184 G HA3 -0.345 3.614 3.960 -0.003 0.000 0.297 184 G C 0.117 174.894 174.900 -0.205 0.000 0.965 184 G CA 1.047 46.043 45.100 -0.172 0.000 1.134 184 G HN 0.608 nan 8.290 nan 0.000 0.511 185 K N 0.221 120.471 120.400 -0.250 0.000 2.601 185 K HA 0.468 4.786 4.320 -0.003 0.000 0.249 185 K C 0.102 176.505 176.600 -0.328 0.000 0.966 185 K CA -0.887 55.253 56.287 -0.244 0.000 0.827 185 K CB 1.755 34.151 32.500 -0.174 0.000 1.178 185 K HN 0.031 nan 8.250 nan 0.000 0.437 186 V N 3.619 123.314 119.914 -0.365 0.000 2.655 186 V HA 0.152 4.270 4.120 -0.003 0.000 0.300 186 V C 0.466 176.411 176.094 -0.247 0.000 1.044 186 V CA 0.251 62.312 62.300 -0.398 0.000 1.095 186 V CB 1.011 32.633 31.823 -0.335 0.000 0.952 186 V HN 0.971 nan 8.190 nan 0.000 0.485 187 T N 2.109 116.570 114.554 -0.156 0.000 2.901 187 T HA 0.451 4.799 4.350 -0.003 0.000 0.293 187 T C 0.994 175.648 174.700 -0.077 0.000 1.084 187 T CA -0.712 61.319 62.100 -0.116 0.000 1.008 187 T CB 1.485 70.311 68.868 -0.069 0.000 1.170 187 T HN 0.222 nan 8.240 nan 0.000 0.509 188 I N 1.758 122.282 120.570 -0.076 0.000 2.143 188 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 188 I C 2.493 178.605 176.117 -0.008 0.000 1.068 188 I CA 2.671 63.963 61.300 -0.014 0.000 1.326 188 I CB -1.027 36.993 38.000 0.032 0.000 1.028 188 I HN 0.958 nan 8.210 nan 0.000 0.412 189 S N -0.185 115.514 115.700 -0.003 0.000 2.406 189 S HA -0.208 4.261 4.470 -0.003 0.000 0.228 189 S C 2.216 176.807 174.600 -0.015 0.000 1.020 189 S CA 0.835 59.031 58.200 -0.006 0.000 0.965 189 S CB -0.895 62.303 63.200 -0.004 0.000 0.798 189 S HN 0.442 nan 8.310 nan 0.000 0.488 190 F N 2.352 122.216 119.950 -0.143 0.000 2.069 190 F HA -0.044 4.481 4.527 -0.003 0.000 0.298 190 F C 2.245 177.921 175.800 -0.207 0.000 1.113 190 F CA 1.833 59.726 58.000 -0.178 0.000 1.214 190 F CB -0.362 38.520 39.000 -0.197 0.000 0.978 190 F HN 0.147 nan 8.300 nan 0.000 0.474 191 M N 0.723 120.207 119.600 -0.193 0.000 2.144 191 M HA -0.229 4.249 4.480 -0.003 0.000 0.260 191 M C 1.979 178.110 176.300 -0.282 0.000 1.067 191 M CA 1.706 56.768 55.300 -0.396 0.000 1.095 191 M CB -1.275 30.945 32.600 -0.633 0.000 1.365 191 M HN 0.205 nan 8.290 nan 0.000 0.406 192 K N -0.420 119.888 120.400 -0.153 0.000 2.062 192 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 192 K C 2.015 178.555 176.600 -0.099 0.000 1.051 192 K CA 1.026 57.273 56.287 -0.067 0.000 0.941 192 K CB -0.168 32.320 32.500 -0.019 0.000 0.719 192 K HN 0.415 nan 8.250 nan 0.000 0.440 193 E N 0.871 120.960 120.200 -0.185 0.000 2.085 193 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 193 E C 1.991 178.448 176.600 -0.239 0.000 0.994 193 E CA 0.857 57.141 56.400 -0.193 0.000 0.801 193 E CB -0.031 29.502 29.700 -0.279 0.000 0.743 193 E HN 0.077 nan 8.360 nan 0.000 0.453 194 L N 0.558 121.479 121.223 -0.503 0.000 2.012 194 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 194 L C 2.152 178.856 176.870 -0.277 0.000 1.073 194 L CA 1.775 56.249 54.840 -0.609 0.000 0.748 194 L CB -0.327 41.221 42.059 -0.853 0.000 0.891 194 L HN 0.181 nan 8.230 nan 0.000 0.431 195 M N -1.475 118.104 119.600 -0.035 0.000 2.067 195 M HA -0.230 4.248 4.480 -0.003 0.000 0.260 195 M C 2.342 178.808 176.300 0.277 0.000 1.069 195 M CA 1.968 57.431 55.300 0.272 0.000 1.117 195 M CB -0.409 32.337 32.600 0.243 0.000 1.334 195 M HN 0.302 nan 8.290 nan 0.000 0.407 196 Q N 0.185 120.078 119.800 0.155 0.000 2.050 196 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 196 Q C 1.792 177.911 176.000 0.198 0.000 0.980 196 Q CA 1.903 57.802 55.803 0.160 0.000 0.840 196 Q CB -0.600 28.206 28.738 0.114 0.000 0.898 196 Q HN 0.658 nan 8.270 nan 0.000 0.424 197 W N -0.517 120.759 121.300 -0.040 0.000 2.342 197 W HA -0.263 4.395 4.660 -0.003 0.000 0.297 197 W C 1.035 177.605 176.519 0.084 0.000 1.213 197 W CA 1.434 58.748 57.345 -0.051 0.000 1.251 197 W CB -0.123 29.209 29.460 -0.213 0.000 1.136 197 W HN 0.264 nan 8.180 nan 0.000 0.526 198 Y N 0.621 121.016 120.300 0.158 0.000 2.243 198 Y HA -0.096 4.452 4.550 -0.003 0.000 0.293 198 Y C 2.510 178.484 175.900 0.124 0.000 1.124 198 Y CA 1.301 59.418 58.100 0.028 0.000 1.159 198 Y CB -1.258 37.086 38.460 -0.193 0.000 1.008 198 Y HN -0.074 nan 8.280 nan 0.000 0.527 199 K N 0.160 120.815 120.400 0.425 0.000 2.152 199 K HA -0.168 4.150 4.320 -0.003 0.000 0.206 199 K C 0.207 177.004 176.600 0.327 0.000 1.048 199 K CA 1.721 58.235 56.287 0.379 0.000 0.933 199 K CB -0.038 32.628 32.500 0.276 0.000 0.721 199 K HN 0.192 nan 8.250 nan 0.000 0.447 200 D N 0.591 121.083 120.400 0.153 0.000 2.358 200 D HA 0.001 4.639 4.640 -0.003 0.000 0.224 200 D C -0.360 175.932 176.300 -0.014 0.000 1.123 200 D CA 0.161 54.183 54.000 0.037 0.000 0.833 200 D CB 0.483 41.242 40.800 -0.068 0.000 0.946 200 D HN 0.189 nan 8.370 nan 0.000 0.505 201 Q N -0.662 119.191 119.800 0.089 0.000 2.480 201 Q HA -0.236 4.102 4.340 -0.003 0.000 0.265 201 Q C -0.329 175.647 176.000 -0.040 0.000 1.072 201 Q CA 0.877 56.737 55.803 0.095 0.000 1.018 201 Q CB -1.638 27.185 28.738 0.141 0.000 1.433 201 Q HN 0.295 nan 8.270 nan 0.000 0.513 202 K N 1.074 121.333 120.400 -0.236 0.000 2.156 202 K HA 0.424 4.742 4.320 -0.003 0.000 0.271 202 K C -0.093 176.480 176.600 -0.045 0.000 0.995 202 K CA -0.650 55.366 56.287 -0.452 0.000 0.890 202 K CB 1.257 32.870 32.500 -1.478 0.000 1.073 202 K HN 0.003 nan 8.250 nan 0.000 0.454 203 K N 2.404 122.939 120.400 0.225 0.000 2.237 203 K HA 0.172 4.491 4.320 -0.003 0.000 0.270 203 K C -0.730 176.298 176.600 0.714 0.000 1.015 203 K CA -0.600 55.940 56.287 0.421 0.000 0.949 203 K CB 0.519 33.130 32.500 0.186 0.000 0.976 203 K HN 0.302 nan 8.250 nan 0.000 0.472 204 L N 4.171 125.773 121.223 0.632 0.000 2.292 204 L HA 0.211 4.550 4.340 -0.003 0.000 0.284 204 L C -0.571 176.570 176.870 0.451 0.000 1.065 204 L CA -0.161 54.936 54.840 0.428 0.000 0.806 204 L CB 0.486 42.745 42.059 0.333 0.000 1.175 204 L HN 0.684 nan 8.230 nan 0.000 0.431 205 H N 3.172 122.378 119.070 0.226 0.000 3.094 205 H HA 0.002 4.556 4.556 -0.003 0.000 0.320 205 H C 1.207 176.682 175.328 0.246 0.000 1.000 205 H CA 1.256 57.432 56.048 0.213 0.000 1.413 205 H CB 0.694 30.515 29.762 0.098 0.000 1.405 205 H HN 0.655 nan 8.280 nan 0.000 0.586 206 R N 3.270 123.698 120.500 -0.120 0.000 2.170 206 R HA -0.181 4.157 4.340 -0.003 0.000 0.242 206 R C 1.382 177.613 176.300 -0.114 0.000 1.145 206 R CA 1.910 57.954 56.100 -0.093 0.000 0.984 206 R CB -0.094 30.171 30.300 -0.060 0.000 0.869 206 R HN 0.475 nan 8.270 nan 0.000 0.455 207 K N 0.265 120.588 120.400 -0.128 0.000 2.103 207 K HA -0.013 4.305 4.320 -0.003 0.000 0.204 207 K C 2.071 178.723 176.600 0.086 0.000 1.052 207 K CA 1.425 57.732 56.287 0.033 0.000 0.945 207 K CB -0.063 32.517 32.500 0.134 0.000 0.722 207 K HN 0.187 nan 8.250 nan 0.000 0.443 208 C N 0.170 119.538 119.300 0.114 0.000 2.466 208 C HA 0.029 4.487 4.460 -0.003 0.000 0.278 208 C C 2.805 177.826 174.990 0.052 0.000 1.288 208 C CA 0.715 59.782 59.018 0.081 0.000 1.722 208 C CB -0.654 27.181 27.740 0.157 0.000 2.017 208 C HN 0.557 nan 8.230 nan 0.000 0.488 209 A N -0.581 122.272 122.820 0.054 0.000 1.883 209 A HA -0.269 4.050 4.320 -0.003 0.000 0.217 209 A C 1.999 179.499 177.584 -0.140 0.000 1.186 209 A CA 2.009 54.018 52.037 -0.046 0.000 0.624 209 A CB -1.158 17.710 19.000 -0.219 0.000 0.822 209 A HN 0.675 nan 8.150 nan 0.000 0.444 210 Y N 0.413 120.581 120.300 -0.220 0.000 2.128 210 Y HA -0.300 4.249 4.550 -0.003 0.000 0.284 210 Y C 2.631 178.420 175.900 -0.185 0.000 1.154 210 Y CA 2.471 60.439 58.100 -0.220 0.000 1.149 210 Y CB -0.359 37.995 38.460 -0.177 0.000 0.976 210 Y HN 0.455 nan 8.280 nan 0.000 0.505 211 Q N -0.047 119.741 119.800 -0.019 0.000 2.020 211 Q HA -0.205 4.134 4.340 -0.003 0.000 0.202 211 Q C 2.338 178.213 176.000 -0.209 0.000 0.982 211 Q CA 2.273 58.014 55.803 -0.104 0.000 0.838 211 Q CB -0.287 28.403 28.738 -0.079 0.000 0.899 211 Q HN 0.560 nan 8.270 nan 0.000 0.423 212 I N 0.690 121.153 120.570 -0.177 0.000 2.151 212 I HA -0.352 3.816 4.170 -0.003 0.000 0.243 212 I C 2.253 178.238 176.117 -0.221 0.000 1.080 212 I CA 1.220 62.428 61.300 -0.154 0.000 1.339 212 I CB -0.353 37.630 38.000 -0.028 0.000 1.039 212 I HN 0.262 nan 8.210 nan 0.000 0.409 213 L N 0.296 121.335 121.223 -0.306 0.000 2.012 213 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 213 L C 2.778 179.372 176.870 -0.460 0.000 1.073 213 L CA 1.854 56.430 54.840 -0.439 0.000 0.748 213 L CB -0.793 40.916 42.059 -0.584 0.000 0.891 213 L HN 0.309 nan 8.230 nan 0.000 0.431 214 V N -2.931 116.681 119.914 -0.502 0.000 2.427 214 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 214 V C 2.144 178.054 176.094 -0.306 0.000 1.051 214 V CA 1.328 63.374 62.300 -0.424 0.000 1.048 214 V CB -0.678 30.879 31.823 -0.442 0.000 0.666 214 V HN 0.469 nan 8.190 nan 0.000 0.456 215 Q N -0.080 119.557 119.800 -0.272 0.000 2.079 215 Q HA -0.069 4.269 4.340 -0.003 0.000 0.200 215 Q C 2.472 178.333 176.000 -0.232 0.000 0.974 215 Q CA 1.873 57.543 55.803 -0.221 0.000 0.840 215 Q CB -0.251 28.372 28.738 -0.192 0.000 0.898 215 Q HN 0.579 nan 8.270 nan 0.000 0.430 216 V N 1.139 120.887 119.914 -0.276 0.000 2.427 216 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 216 V C 2.267 178.176 176.094 -0.308 0.000 1.051 216 V CA 1.689 63.808 62.300 -0.302 0.000 1.048 216 V CB -0.291 31.267 31.823 -0.442 0.000 0.666 216 V HN 0.296 nan 8.190 nan 0.000 0.456 217 K N -0.183 120.017 120.400 -0.334 0.000 2.074 217 K HA -0.297 4.022 4.320 -0.003 0.000 0.209 217 K C 2.077 178.468 176.600 -0.348 0.000 1.048 217 K CA 2.301 58.416 56.287 -0.286 0.000 0.926 217 K CB -0.113 32.231 32.500 -0.260 0.000 0.713 217 K HN 0.611 nan 8.250 nan 0.000 0.444 218 E N 0.163 120.182 120.200 -0.302 0.000 2.072 218 E HA -0.113 4.235 4.350 -0.003 0.000 0.190 218 E C 1.777 178.229 176.600 -0.246 0.000 0.982 218 E CA 1.132 57.356 56.400 -0.292 0.000 0.803 218 E CB -0.029 29.537 29.700 -0.223 0.000 0.755 218 E HN 0.105 nan 8.360 nan 0.000 0.453 219 V N 0.873 120.675 119.914 -0.187 0.000 2.295 219 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 219 V C 2.457 178.494 176.094 -0.095 0.000 1.049 219 V CA 1.771 63.999 62.300 -0.120 0.000 1.024 219 V CB -0.495 31.279 31.823 -0.082 0.000 0.648 219 V HN 0.344 nan 8.190 nan 0.000 0.447 220 L N 0.845 122.011 121.223 -0.094 0.000 2.083 220 L HA -0.144 4.195 4.340 -0.003 0.000 0.209 220 L C 2.553 179.417 176.870 -0.010 0.000 1.083 220 L CA 1.845 56.693 54.840 0.013 0.000 0.752 220 L CB -0.722 41.393 42.059 0.093 0.000 0.899 220 L HN 0.561 nan 8.230 nan 0.000 0.433 221 S N -1.297 114.194 115.700 -0.348 0.000 2.561 221 S HA -0.043 4.425 4.470 -0.003 0.000 0.225 221 S C 1.694 176.078 174.600 -0.360 0.000 0.977 221 S CA 0.310 58.053 58.200 -0.761 0.000 0.926 221 S CB -0.096 62.055 63.200 -1.748 0.000 0.769 221 S HN 0.303 nan 8.310 nan 0.000 0.533 222 K N 0.658 120.946 120.400 -0.186 0.000 2.393 222 K HA 0.336 4.654 4.320 -0.003 0.000 0.193 222 K C 0.264 176.862 176.600 -0.002 0.000 1.026 222 K CA 0.014 56.248 56.287 -0.090 0.000 1.064 222 K CB -0.067 32.384 32.500 -0.083 0.000 0.833 222 K HN 0.456 nan 8.250 nan 0.000 0.521 223 L N 1.191 122.441 121.223 0.044 0.000 2.375 223 L HA 0.140 4.478 4.340 -0.003 0.000 0.271 223 L C 0.883 177.830 176.870 0.128 0.000 1.107 223 L CA -0.380 54.517 54.840 0.095 0.000 0.806 223 L CB 1.313 43.448 42.059 0.127 0.000 1.146 223 L HN -0.081 nan 8.230 nan 0.000 0.447 224 S N 0.604 116.368 115.700 0.107 0.000 2.579 224 S HA 0.013 4.481 4.470 -0.003 0.000 0.275 224 S C 1.295 175.970 174.600 0.125 0.000 1.345 224 S CA -0.374 57.891 58.200 0.108 0.000 1.031 224 S CB 1.040 64.287 63.200 0.078 0.000 0.892 224 S HN 0.716 nan 8.310 nan 0.000 0.529 225 T N 2.921 117.546 114.554 0.118 0.000 2.803 225 T HA -0.113 4.235 4.350 -0.003 0.000 0.269 225 T C 0.473 175.233 174.700 0.099 0.000 1.052 225 T CA 1.141 63.307 62.100 0.109 0.000 1.136 225 T CB -0.302 68.620 68.868 0.089 0.000 0.864 225 T HN 0.444 nan 8.240 nan 0.000 0.467 226 L N 2.206 123.481 121.223 0.087 0.000 2.276 226 L HA 0.482 4.820 4.340 -0.003 0.000 0.286 226 L C -0.781 176.128 176.870 0.065 0.000 1.024 226 L CA -0.615 54.271 54.840 0.076 0.000 0.826 226 L CB 1.122 43.222 42.059 0.068 0.000 1.211 226 L HN -0.183 nan 8.230 nan 0.000 0.422 227 V N 5.103 125.054 119.914 0.062 0.000 2.432 227 V HA 0.269 4.387 4.120 -0.003 0.000 0.271 227 V C 0.086 176.183 176.094 0.006 0.000 1.046 227 V CA -0.393 61.937 62.300 0.050 0.000 0.945 227 V CB 0.952 32.820 31.823 0.075 0.000 0.992 227 V HN 0.726 nan 8.190 nan 0.000 0.471 228 E N 3.209 123.413 120.200 0.006 0.000 2.063 228 E HA 0.379 4.727 4.350 -0.003 0.000 0.265 228 E C -0.435 176.148 176.600 -0.028 0.000 0.919 228 E CA -0.274 56.118 56.400 -0.013 0.000 0.756 228 E CB 1.191 30.892 29.700 0.001 0.000 1.120 228 E HN 0.664 nan 8.360 nan 0.000 0.414 229 T N 1.761 116.275 114.554 -0.067 0.000 2.902 229 T HA 0.374 4.722 4.350 -0.003 0.000 0.283 229 T C -0.037 174.629 174.700 -0.055 0.000 1.009 229 T CA -0.526 61.524 62.100 -0.083 0.000 1.051 229 T CB 1.526 70.280 68.868 -0.191 0.000 0.999 229 T HN 0.170 nan 8.240 nan 0.000 0.474 230 T N 2.991 117.524 114.554 -0.036 0.000 2.792 230 T HA 0.508 4.856 4.350 -0.003 0.000 0.280 230 T C -0.941 173.751 174.700 -0.013 0.000 0.990 230 T CA -0.510 61.578 62.100 -0.020 0.000 0.960 230 T CB 0.794 69.658 68.868 -0.007 0.000 0.939 230 T HN 0.236 nan 8.240 nan 0.000 0.439 231 L N 4.705 125.921 121.223 -0.011 0.000 2.280 231 L HA 0.480 4.819 4.340 -0.003 0.000 0.287 231 L C -0.064 176.812 176.870 0.010 0.000 1.023 231 L CA -0.289 54.553 54.840 0.003 0.000 0.819 231 L CB 0.610 42.666 42.059 -0.004 0.000 1.212 231 L HN 0.412 nan 8.230 nan 0.000 0.420 232 K N 3.741 124.152 120.400 0.019 0.000 2.087 232 K HA 0.218 4.536 4.320 -0.003 0.000 0.255 232 K C 0.869 177.479 176.600 0.017 0.000 0.988 232 K CA -0.625 55.673 56.287 0.018 0.000 0.915 232 K CB 1.147 33.660 32.500 0.022 0.000 1.043 232 K HN 0.591 nan 8.250 nan 0.000 0.457 233 E N 0.492 120.700 120.200 0.013 0.000 2.208 233 E HA -0.258 4.090 4.350 -0.003 0.000 0.202 233 E C 1.343 177.948 176.600 0.008 0.000 1.014 233 E CA 2.143 58.550 56.400 0.010 0.000 0.819 233 E CB -0.627 29.078 29.700 0.009 0.000 0.735 233 E HN 0.781 nan 8.360 nan 0.000 0.469 234 T N -1.982 112.578 114.554 0.010 0.000 3.081 234 T HA 0.065 4.413 4.350 -0.003 0.000 0.250 234 T C 0.588 175.293 174.700 0.009 0.000 1.100 234 T CA -0.171 61.933 62.100 0.007 0.000 1.038 234 T CB 0.071 68.943 68.868 0.007 0.000 0.962 234 T HN 0.065 nan 8.240 nan 0.000 0.516 235 E N 1.810 122.021 120.200 0.018 0.000 2.249 235 E HA 0.390 4.738 4.350 -0.003 0.000 0.280 235 E C -0.340 176.271 176.600 0.019 0.000 1.016 235 E CA -0.713 55.704 56.400 0.028 0.000 0.830 235 E CB 1.088 30.818 29.700 0.050 0.000 1.081 235 E HN 0.576 nan 8.360 nan 0.000 0.395 236 K N 2.313 122.723 120.400 0.017 0.000 2.166 236 K HA 0.705 5.024 4.320 -0.003 0.000 0.245 236 K C -0.690 175.926 176.600 0.026 0.000 0.967 236 K CA -0.797 55.499 56.287 0.015 0.000 0.863 236 K CB 1.802 34.296 32.500 -0.010 0.000 1.107 236 K HN 0.397 nan 8.250 nan 0.000 0.436 237 I N 1.034 121.614 120.570 0.017 0.000 2.610 237 I HA 0.148 4.316 4.170 -0.003 0.000 0.289 237 I C -1.334 174.709 176.117 -0.123 0.000 1.163 237 I CA -0.345 60.934 61.300 -0.035 0.000 1.044 237 I CB 2.563 40.546 38.000 -0.028 0.000 1.251 237 I HN 0.716 nan 8.210 nan 0.000 0.424 238 T N 6.263 120.635 114.554 -0.304 0.000 2.806 238 T HA 0.424 4.772 4.350 -0.003 0.000 0.290 238 T C -0.409 174.031 174.700 -0.434 0.000 0.966 238 T CA -0.345 61.421 62.100 -0.557 0.000 1.060 238 T CB 1.285 69.538 68.868 -1.024 0.000 0.927 238 T HN 0.238 nan 8.240 nan 0.000 0.485 239 V N 3.437 123.156 119.914 -0.324 0.000 2.370 239 V HA 0.360 4.478 4.120 -0.003 0.000 0.283 239 V C 0.152 176.124 176.094 -0.203 0.000 1.023 239 V CA -0.844 61.318 62.300 -0.229 0.000 0.857 239 V CB 0.880 32.634 31.823 -0.115 0.000 0.985 239 V HN 1.026 nan 8.190 nan 0.000 0.443 240 C N 3.653 122.772 119.300 -0.302 0.000 2.454 240 C HA 0.909 5.368 4.460 -0.003 0.000 0.336 240 C C 1.216 176.177 174.990 -0.048 0.000 1.189 240 C CA -0.221 58.681 59.018 -0.193 0.000 1.877 240 C CB 1.319 28.777 27.740 -0.471 0.000 2.348 240 C HN 1.049 nan 8.230 nan 0.000 0.508 241 G N 0.439 109.260 108.800 0.035 0.000 2.782 241 G HA2 0.455 4.413 3.960 -0.003 0.000 0.201 241 G HA3 0.455 4.413 3.960 -0.003 0.000 0.201 241 G C -0.991 173.892 174.900 -0.029 0.000 1.374 241 G CA -0.292 44.827 45.100 0.032 0.000 1.039 241 G HN 0.733 nan 8.290 nan 0.000 0.576 242 D N -0.171 120.123 120.400 -0.178 0.000 2.548 242 D HA 0.236 4.874 4.640 -0.003 0.000 0.231 242 D C 1.352 177.447 176.300 -0.342 0.000 1.142 242 D CA 1.102 54.895 54.000 -0.345 0.000 0.866 242 D CB 1.107 41.666 40.800 -0.402 0.000 1.190 242 D HN 0.419 nan 8.370 nan 0.000 0.469 243 T N -2.594 111.826 114.554 -0.223 0.000 2.980 243 T HA -0.015 4.333 4.350 -0.003 0.000 0.252 243 T C 0.428 175.152 174.700 0.040 0.000 0.962 243 T CA -0.255 61.831 62.100 -0.024 0.000 0.932 243 T CB -0.023 68.920 68.868 0.125 0.000 1.188 243 T HN 0.503 nan 8.240 nan 0.000 0.500 244 H N 2.023 121.084 119.070 -0.015 0.000 2.592 244 H HA -0.155 4.400 4.556 -0.003 0.000 0.323 244 H C 1.567 176.920 175.328 0.041 0.000 1.117 244 H CA 0.994 57.037 56.048 -0.009 0.000 1.120 244 H CB -1.843 27.970 29.762 0.084 0.000 1.561 244 H HN 0.962 nan 8.280 nan 0.000 0.409 245 G N 0.919 109.794 108.800 0.125 0.000 2.200 245 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.267 245 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.267 245 G C 0.521 175.590 174.900 0.282 0.000 0.993 245 G CA 0.758 45.957 45.100 0.165 0.000 0.701 245 G HN 0.637 nan 8.290 nan 0.000 0.524 246 Q N -0.457 119.493 119.800 0.249 0.000 3.026 246 Q HA 0.403 4.741 4.340 -0.003 0.000 0.258 246 Q C 1.244 177.380 176.000 0.226 0.000 1.388 246 Q CA -0.725 55.236 55.803 0.264 0.000 1.000 246 Q CB -0.086 28.766 28.738 0.190 0.000 1.634 246 Q HN 0.446 nan 8.270 nan 0.000 0.571 247 F N 0.748 120.739 119.950 0.067 0.000 2.095 247 F HA -0.273 4.253 4.527 -0.003 0.000 0.298 247 F C 1.029 176.661 175.800 -0.280 0.000 1.104 247 F CA 1.650 59.536 58.000 -0.189 0.000 1.232 247 F CB -0.023 38.750 39.000 -0.378 0.000 0.987 247 F HN 0.408 nan 8.300 nan 0.000 0.475 248 Y N 0.139 120.242 120.300 -0.329 0.000 2.333 248 Y HA -0.182 4.366 4.550 -0.003 0.000 0.290 248 Y C 2.381 178.167 175.900 -0.191 0.000 1.144 248 Y CA 1.349 59.239 58.100 -0.349 0.000 1.228 248 Y CB -0.758 37.577 38.460 -0.208 0.000 0.985 248 Y HN 0.092 nan 8.280 nan 0.000 0.542 249 D N -0.299 120.130 120.400 0.047 0.000 2.194 249 D HA -0.099 4.539 4.640 -0.003 0.000 0.204 249 D C 2.164 178.465 176.300 0.001 0.000 0.964 249 D CA 0.589 54.655 54.000 0.109 0.000 0.846 249 D CB -0.215 40.719 40.800 0.224 0.000 0.962 249 D HN 0.277 nan 8.370 nan 0.000 0.490 250 L N 1.075 122.231 121.223 -0.110 0.000 2.012 250 L HA -0.151 4.188 4.340 -0.003 0.000 0.210 250 L C 2.161 178.724 176.870 -0.511 0.000 1.073 250 L CA 1.513 56.187 54.840 -0.278 0.000 0.748 250 L CB -0.739 41.200 42.059 -0.199 0.000 0.891 250 L HN -0.017 nan 8.230 nan 0.000 0.431 251 L N -0.317 120.633 121.223 -0.456 0.000 2.012 251 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 251 L C 2.464 179.253 176.870 -0.136 0.000 1.073 251 L CA 1.773 56.444 54.840 -0.282 0.000 0.748 251 L CB -0.896 40.922 42.059 -0.403 0.000 0.891 251 L HN 0.435 nan 8.230 nan 0.000 0.431 252 N N 0.693 119.324 118.700 -0.114 0.000 2.094 252 N HA -0.206 4.533 4.740 -0.003 0.000 0.191 252 N C 1.754 177.166 175.510 -0.164 0.000 1.023 252 N CA 1.382 54.398 53.050 -0.056 0.000 0.857 252 N CB -0.177 38.337 38.487 0.045 0.000 1.013 252 N HN 0.255 nan 8.380 nan 0.000 0.426 253 I N -0.562 119.827 120.570 -0.301 0.000 2.194 253 I HA -0.295 3.874 4.170 -0.003 0.000 0.246 253 I C 1.410 177.406 176.117 -0.203 0.000 1.093 253 I CA 0.983 62.026 61.300 -0.429 0.000 1.355 253 I CB -0.419 37.343 38.000 -0.397 0.000 1.046 253 I HN 0.083 nan 8.210 nan 0.000 0.413 254 F N 1.157 121.055 119.950 -0.087 0.000 2.234 254 F HA -0.132 4.393 4.527 -0.003 0.000 0.299 254 F C 2.502 178.266 175.800 -0.060 0.000 1.087 254 F CA 1.070 59.027 58.000 -0.072 0.000 1.340 254 F CB -0.893 38.048 39.000 -0.098 0.000 1.031 254 F HN 0.069 nan 8.300 nan 0.000 0.500 255 E N 0.277 120.546 120.200 0.116 0.000 2.028 255 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 255 E C 2.312 178.938 176.600 0.042 0.000 0.984 255 E CA 0.933 57.373 56.400 0.067 0.000 0.800 255 E CB -0.369 29.361 29.700 0.051 0.000 0.758 255 E HN 0.265 nan 8.360 nan 0.000 0.448 256 L N 0.496 121.725 121.223 0.009 0.000 2.079 256 L HA -0.169 4.170 4.340 -0.003 0.000 0.210 256 L C 1.958 178.851 176.870 0.039 0.000 1.081 256 L CA 1.018 55.877 54.840 0.031 0.000 0.752 256 L CB -0.215 41.856 42.059 0.020 0.000 0.896 256 L HN 0.142 nan 8.230 nan 0.000 0.433 257 N N -0.929 117.753 118.700 -0.030 0.000 2.210 257 N HA 0.193 4.931 4.740 -0.003 0.000 0.203 257 N C 0.244 175.765 175.510 0.019 0.000 1.175 257 N CA 0.761 53.766 53.050 -0.076 0.000 0.894 257 N CB 1.042 39.262 38.487 -0.445 0.000 1.041 257 N HN 0.267 nan 8.380 nan 0.000 0.506 258 G N 0.317 109.160 108.800 0.072 0.000 2.690 258 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.686 258 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.686 258 G C -0.825 174.127 174.900 0.086 0.000 1.277 258 G CA -0.518 44.619 45.100 0.062 0.000 0.799 258 G HN 0.182 nan 8.290 nan 0.000 0.613 259 L N 1.659 122.829 121.223 -0.089 0.000 2.467 259 L HA 0.315 4.653 4.340 -0.003 0.000 0.270 259 L C -1.456 175.177 176.870 -0.396 0.000 1.205 259 L CA -1.470 53.114 54.840 -0.426 0.000 0.828 259 L CB 0.619 42.466 42.059 -0.353 0.000 1.101 259 L HN 0.386 nan 8.230 nan 0.000 0.479 260 P HA 0.080 nan 4.420 nan 0.000 0.268 260 P C -0.919 175.963 177.300 -0.695 0.000 1.205 260 P CA -0.037 62.732 63.100 -0.552 0.000 0.771 260 P CB 0.999 32.147 31.700 -0.921 0.000 0.858 261 S N 0.649 115.932 115.700 -0.695 0.000 2.672 261 S HA 0.307 4.775 4.470 -0.003 0.000 0.271 261 S C 0.308 174.483 174.600 -0.707 0.000 1.171 261 S CA -0.763 56.830 58.200 -1.013 0.000 0.817 261 S CB 0.787 63.749 63.200 -0.396 0.000 1.150 261 S HN 0.257 nan 8.310 nan 0.000 0.478 262 E N 0.644 120.512 120.200 -0.552 0.000 2.482 262 E HA 0.081 4.429 4.350 -0.003 0.000 0.196 262 E C 1.347 177.618 176.600 -0.548 0.000 1.047 262 E CA 1.073 56.997 56.400 -0.793 0.000 0.869 262 E CB -0.490 28.815 29.700 -0.658 0.000 0.836 262 E HN 0.786 nan 8.360 nan 0.000 0.520 263 T N -2.912 111.487 114.554 -0.259 0.000 2.990 263 T HA 0.057 4.405 4.350 -0.003 0.000 0.250 263 T C 0.847 175.505 174.700 -0.070 0.000 1.041 263 T CA -0.282 61.748 62.100 -0.116 0.000 1.010 263 T CB -0.102 68.717 68.868 -0.081 0.000 1.003 263 T HN 0.063 nan 8.240 nan 0.000 0.499 264 N N 2.677 121.318 118.700 -0.097 0.000 2.990 264 N HA 0.304 5.042 4.740 -0.003 0.000 0.288 264 N C -2.996 172.542 175.510 0.046 0.000 1.624 264 N CA -1.669 51.357 53.050 -0.040 0.000 0.961 264 N CB 1.140 39.604 38.487 -0.038 0.000 1.259 264 N HN 0.212 nan 8.380 nan 0.000 0.489 265 P HA 0.156 nan 4.420 nan 0.000 0.273 265 P C -1.297 176.103 177.300 0.166 0.000 1.250 265 P CA 0.275 63.510 63.100 0.225 0.000 0.793 265 P CB 0.626 32.479 31.700 0.255 0.000 1.011 266 Y N -0.740 119.613 120.300 0.088 0.000 2.544 266 Y HA 0.529 5.078 4.550 -0.003 0.000 0.342 266 Y C -0.311 175.487 175.900 -0.170 0.000 1.062 266 Y CA -0.472 57.570 58.100 -0.097 0.000 1.023 266 Y CB 1.670 40.130 38.460 0.000 0.000 1.308 266 Y HN 0.106 nan 8.280 nan 0.000 0.457 267 I N 3.670 124.172 120.570 -0.113 0.000 2.447 267 I HA 0.326 4.494 4.170 -0.003 0.000 0.287 267 I C -1.422 174.582 176.117 -0.189 0.000 1.023 267 I CA -0.519 60.746 61.300 -0.059 0.000 1.083 267 I CB 1.247 39.225 38.000 -0.038 0.000 1.245 267 I HN 0.379 nan 8.210 nan 0.000 0.434 268 F N 4.458 124.418 119.950 0.016 0.000 2.361 268 F HA 0.285 4.810 4.527 -0.003 0.000 0.364 268 F C 0.935 176.893 175.800 0.263 0.000 1.120 268 F CA -0.523 57.583 58.000 0.177 0.000 1.102 268 F CB 0.771 39.919 39.000 0.246 0.000 1.183 268 F HN 0.399 nan 8.300 nan 0.000 0.476 269 N N 3.260 122.103 118.700 0.238 0.000 3.259 269 N HA 0.324 5.062 4.740 -0.003 0.000 0.308 269 N C 0.291 175.841 175.510 0.067 0.000 1.334 269 N CA 0.646 53.781 53.050 0.142 0.000 1.202 269 N CB -0.360 38.178 38.487 0.085 0.000 1.485 269 N HN 0.868 nan 8.380 nan 0.000 0.549 270 G N 1.065 109.722 108.800 -0.238 0.000 2.829 270 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.628 270 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.628 270 G C -0.660 173.573 174.900 -1.111 0.000 1.412 270 G CA -0.316 44.214 45.100 -0.950 0.000 0.864 270 G HN 0.479 nan 8.290 nan 0.000 0.544 271 D N -1.456 118.178 120.400 -1.278 0.000 2.705 271 D HA -0.151 4.487 4.640 -0.003 0.000 0.240 271 D C 0.998 176.777 176.300 -0.869 0.000 1.137 271 D CA 1.619 55.044 54.000 -0.958 0.000 0.677 271 D CB -1.286 39.080 40.800 -0.723 0.000 1.049 271 D HN 0.617 nan 8.370 nan 0.000 0.427 272 F N -0.940 118.743 119.950 -0.445 0.000 2.293 272 F HA 0.069 4.595 4.527 -0.003 0.000 0.297 272 F C 1.822 177.404 175.800 -0.362 0.000 1.089 272 F CA 0.436 58.219 58.000 -0.361 0.000 1.377 272 F CB -0.305 38.490 39.000 -0.343 0.000 1.051 272 F HN 0.166 nan 8.300 nan 0.000 0.511 273 V N -3.608 116.125 119.914 -0.303 0.000 3.158 273 V HA 0.634 4.752 4.120 -0.003 0.000 0.315 273 V C -0.735 175.293 176.094 -0.111 0.000 1.148 273 V CA -1.233 60.894 62.300 -0.288 0.000 1.042 273 V CB 1.716 33.040 31.823 -0.833 0.000 1.101 273 V HN 0.127 nan 8.190 nan 0.000 0.448 274 D N 0.350 120.783 120.400 0.056 0.000 10.737 274 D HA -0.068 4.570 4.640 -0.003 0.000 0.342 274 D C 0.720 177.073 176.300 0.089 0.000 3.138 274 D CA 0.738 54.820 54.000 0.137 0.000 2.684 274 D CB -0.100 40.777 40.800 0.129 0.000 1.221 274 D HN 1.039 nan 8.370 nan 0.000 0.944 275 R N -1.636 118.901 120.500 0.062 0.000 1.181 275 R HA -0.167 4.172 4.340 -0.003 0.000 0.012 275 R C 1.101 177.386 176.300 -0.025 0.000 0.961 275 R CA 2.103 58.172 56.100 -0.051 0.000 1.988 275 R CB -2.079 28.074 30.300 -0.245 0.000 0.117 275 R HN 0.737 nan 8.270 nan 0.000 0.732 276 G N 0.085 108.900 108.800 0.026 0.000 2.606 276 G HA2 0.323 4.281 3.960 -0.003 0.000 0.252 276 G HA3 0.323 4.281 3.960 -0.003 0.000 0.252 276 G C 0.643 175.544 174.900 0.001 0.000 1.206 276 G CA 0.427 45.542 45.100 0.025 0.000 0.861 276 G HN 0.288 nan 8.290 nan 0.000 0.561 277 S N -0.501 115.092 115.700 -0.179 0.000 2.535 277 S HA 0.139 4.607 4.470 -0.003 0.000 0.214 277 S C 0.340 174.689 174.600 -0.418 0.000 0.980 277 S CA 0.020 58.054 58.200 -0.276 0.000 0.907 277 S CB -0.045 62.921 63.200 -0.391 0.000 0.790 277 S HN 0.478 nan 8.310 nan 0.000 0.510 278 F N 1.089 121.109 119.950 0.117 0.000 2.975 278 F HA 0.437 4.962 4.527 -0.003 0.000 0.311 278 F C 1.541 177.317 175.800 -0.040 0.000 1.239 278 F CA -0.480 57.535 58.000 0.025 0.000 1.282 278 F CB -0.275 38.780 39.000 0.091 0.000 1.071 278 F HN -0.056 nan 8.300 nan 0.000 0.516 279 S N 0.210 115.964 115.700 0.089 0.000 2.348 279 S HA -0.137 4.331 4.470 -0.003 0.000 0.221 279 S C 2.327 176.969 174.600 0.069 0.000 1.033 279 S CA 1.347 59.610 58.200 0.105 0.000 1.010 279 S CB -0.175 63.189 63.200 0.274 0.000 0.891 279 S HN 0.330 nan 8.310 nan 0.000 0.442 280 V N 1.785 121.728 119.914 0.050 0.000 2.380 280 V HA -0.211 3.908 4.120 -0.003 0.000 0.251 280 V C 2.335 178.294 176.094 -0.225 0.000 1.063 280 V CA 1.898 64.194 62.300 -0.007 0.000 1.055 280 V CB -0.844 30.958 31.823 -0.034 0.000 0.657 280 V HN 0.375 nan 8.190 nan 0.000 0.455 281 E N -0.009 119.881 120.200 -0.516 0.000 2.051 281 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 281 E C 2.170 178.374 176.600 -0.659 0.000 0.991 281 E CA 1.302 57.020 56.400 -1.136 0.000 0.799 281 E CB -0.577 28.274 29.700 -1.414 0.000 0.748 281 E HN 0.411 nan 8.360 nan 0.000 0.449 282 V N 0.655 120.435 119.914 -0.225 0.000 2.261 282 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 282 V C 2.161 178.192 176.094 -0.105 0.000 1.047 282 V CA 1.546 63.855 62.300 0.015 0.000 1.015 282 V CB -0.346 31.511 31.823 0.058 0.000 0.642 282 V HN 0.240 nan 8.190 nan 0.000 0.446 283 I N -0.825 119.643 120.570 -0.169 0.000 2.546 283 I HA -0.093 4.075 4.170 -0.003 0.000 0.255 283 I C 1.911 177.819 176.117 -0.348 0.000 1.163 283 I CA 1.391 62.472 61.300 -0.366 0.000 1.457 283 I CB -0.235 37.571 38.000 -0.323 0.000 1.092 283 I HN 0.164 nan 8.210 nan 0.000 0.434 284 L N -0.831 120.400 121.223 0.012 0.000 2.209 284 L HA -0.102 4.237 4.340 -0.003 0.000 0.207 284 L C 2.211 179.187 176.870 0.177 0.000 1.094 284 L CA 1.142 56.106 54.840 0.206 0.000 0.790 284 L CB -0.726 41.571 42.059 0.397 0.000 0.932 284 L HN 0.144 nan 8.230 nan 0.000 0.447 285 T N 0.240 114.889 114.554 0.158 0.000 2.821 285 T HA -0.110 4.239 4.350 -0.003 0.000 0.267 285 T C 1.955 176.730 174.700 0.125 0.000 1.046 285 T CA 1.052 63.252 62.100 0.166 0.000 1.139 285 T CB -0.131 68.967 68.868 0.383 0.000 0.871 285 T HN 0.167 nan 8.240 nan 0.000 0.454 286 L N -0.285 120.964 121.223 0.044 0.000 2.005 286 L HA -0.009 4.329 4.340 -0.003 0.000 0.207 286 L C 2.441 179.442 176.870 0.219 0.000 1.072 286 L CA 1.209 56.095 54.840 0.077 0.000 0.744 286 L CB -0.602 41.284 42.059 -0.288 0.000 0.895 286 L HN 0.162 nan 8.230 nan 0.000 0.433 287 F N 0.739 120.728 119.950 0.065 0.000 2.134 287 F HA -0.112 4.413 4.527 -0.003 0.000 0.299 287 F C 2.545 178.334 175.800 -0.020 0.000 1.097 287 F CA 0.947 58.980 58.000 0.056 0.000 1.264 287 F CB -1.757 37.284 39.000 0.068 0.000 1.001 287 F HN 0.036 nan 8.300 nan 0.000 0.479 288 G N -0.272 108.607 108.800 0.130 0.000 2.529 288 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.219 288 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.219 288 G C 1.652 176.396 174.900 -0.260 0.000 1.177 288 G CA 0.993 46.043 45.100 -0.082 0.000 0.773 288 G HN 0.266 nan 8.290 nan 0.000 0.573 289 F N 1.175 120.968 119.950 -0.261 0.000 2.293 289 F HA 0.076 4.602 4.527 -0.003 0.000 0.300 289 F C 2.492 178.041 175.800 -0.419 0.000 1.086 289 F CA 1.345 59.013 58.000 -0.553 0.000 1.375 289 F CB -0.197 38.061 39.000 -1.237 0.000 1.045 289 F HN 0.089 nan 8.300 nan 0.000 0.516 290 K N 1.009 121.418 120.400 0.015 0.000 2.026 290 K HA -0.133 4.186 4.320 -0.003 0.000 0.208 290 K C 1.886 178.553 176.600 0.111 0.000 1.048 290 K CA 1.569 58.027 56.287 0.285 0.000 0.929 290 K CB -0.724 32.005 32.500 0.381 0.000 0.713 290 K HN 0.259 nan 8.250 nan 0.000 0.439 291 L N 0.104 121.330 121.223 0.006 0.000 2.017 291 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 291 L C 2.333 179.127 176.870 -0.126 0.000 1.073 291 L CA 0.768 55.565 54.840 -0.072 0.000 0.745 291 L CB -0.658 41.328 42.059 -0.121 0.000 0.894 291 L HN 0.199 nan 8.230 nan 0.000 0.432 292 L N -0.692 120.406 121.223 -0.208 0.000 2.042 292 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 292 L C 0.492 177.055 176.870 -0.512 0.000 1.076 292 L CA 1.893 56.480 54.840 -0.421 0.000 0.749 292 L CB -0.401 41.325 42.059 -0.555 0.000 0.893 292 L HN 0.186 nan 8.230 nan 0.000 0.432 293 Y N -0.743 119.597 120.300 0.066 0.000 2.470 293 Y HA 0.340 4.888 4.550 -0.003 0.000 0.352 293 Y C -1.633 174.360 175.900 0.155 0.000 0.967 293 Y CA -2.448 55.735 58.100 0.140 0.000 1.121 293 Y CB -0.107 38.466 38.460 0.187 0.000 1.149 293 Y HN 0.121 nan 8.280 nan 0.000 0.641 294 P HA -0.134 nan 4.420 nan 0.000 0.218 294 P C 0.541 177.871 177.300 0.050 0.000 1.148 294 P CA 1.589 64.753 63.100 0.106 0.000 0.822 294 P CB 0.566 32.299 31.700 0.055 0.000 0.784 295 D N -2.089 118.369 120.400 0.097 0.000 2.347 295 D HA -0.046 4.592 4.640 -0.003 0.000 0.213 295 D C 0.919 177.063 176.300 -0.260 0.000 0.985 295 D CA 0.964 54.932 54.000 -0.052 0.000 0.879 295 D CB -0.394 40.367 40.800 -0.065 0.000 0.919 295 D HN 0.405 nan 8.370 nan 0.000 0.526 296 H N -2.265 116.849 119.070 0.073 0.000 3.398 296 H HA 0.275 4.830 4.556 -0.003 0.000 0.260 296 H C -0.916 174.520 175.328 0.180 0.000 1.189 296 H CA -0.319 55.819 56.048 0.151 0.000 1.145 296 H CB 0.739 30.592 29.762 0.151 0.000 1.599 296 H HN -0.096 nan 8.280 nan 0.000 0.615 297 F N 1.294 121.181 119.950 -0.105 0.000 2.539 297 F HA 0.419 4.945 4.527 -0.003 0.000 0.318 297 F C -1.113 174.555 175.800 -0.220 0.000 1.135 297 F CA -0.714 57.307 58.000 0.034 0.000 0.915 297 F CB 1.030 40.163 39.000 0.222 0.000 1.176 297 F HN 0.043 nan 8.300 nan 0.000 0.440 298 H N 5.698 124.722 119.070 -0.076 0.000 2.689 298 H HA 0.607 5.161 4.556 -0.003 0.000 0.346 298 H C -1.164 174.172 175.328 0.013 0.000 1.037 298 H CA -0.645 55.419 56.048 0.027 0.000 1.234 298 H CB 1.817 31.600 29.762 0.033 0.000 1.572 298 H HN 0.461 nan 8.280 nan 0.000 0.524 299 L N 4.603 125.974 121.223 0.246 0.000 2.333 299 L HA 0.494 4.832 4.340 -0.003 0.000 0.280 299 L C -0.824 176.273 176.870 0.378 0.000 1.004 299 L CA -0.626 54.420 54.840 0.343 0.000 0.820 299 L CB 1.496 43.730 42.059 0.291 0.000 1.247 299 L HN 0.371 nan 8.230 nan 0.000 0.416 300 L N 2.564 124.021 121.223 0.390 0.000 2.334 300 L HA 0.582 4.920 4.340 -0.003 0.000 0.273 300 L C 0.066 177.020 176.870 0.140 0.000 1.013 300 L CA -0.797 54.180 54.840 0.228 0.000 0.816 300 L CB 2.081 44.221 42.059 0.136 0.000 1.278 300 L HN 0.563 nan 8.230 nan 0.000 0.431 301 R N 0.415 120.949 120.500 0.058 0.000 2.491 301 R HA 0.429 4.767 4.340 -0.003 0.000 0.283 301 R C 0.019 176.134 176.300 -0.308 0.000 1.072 301 R CA 0.145 56.189 56.100 -0.094 0.000 1.048 301 R CB 0.890 31.171 30.300 -0.031 0.000 0.983 301 R HN 0.835 nan 8.270 nan 0.000 0.450 302 G N 1.414 109.848 108.800 -0.611 0.000 2.552 302 G HA2 0.049 4.007 3.960 -0.003 0.000 0.324 302 G HA3 0.049 4.007 3.960 -0.003 0.000 0.324 302 G C 0.308 174.790 174.900 -0.696 0.000 1.217 302 G CA -0.669 43.840 45.100 -0.985 0.000 0.989 302 G HN 0.829 nan 8.290 nan 0.000 0.490 303 N N -0.822 117.410 118.700 -0.779 0.000 2.309 303 N HA -0.152 4.586 4.740 -0.003 0.000 0.182 303 N C 1.027 176.267 175.510 -0.450 0.000 1.018 303 N CA 0.996 53.640 53.050 -0.677 0.000 0.876 303 N CB -0.344 37.264 38.487 -1.463 0.000 0.972 303 N HN 0.577 nan 8.380 nan 0.000 0.434 304 H N 0.200 119.048 119.070 -0.370 0.000 2.563 304 H HA 0.114 4.668 4.556 -0.003 0.000 0.272 304 H C -0.036 175.118 175.328 -0.290 0.000 1.005 304 H CA 0.485 56.412 56.048 -0.203 0.000 1.171 304 H CB 0.314 29.987 29.762 -0.148 0.000 1.351 304 H HN 0.329 nan 8.280 nan 0.000 0.602 305 E N 0.969 120.969 120.200 -0.333 0.000 2.464 305 E HA 0.105 4.454 4.350 -0.003 0.000 0.260 305 E C 0.025 176.606 176.600 -0.032 0.000 1.318 305 E CA -0.306 55.793 56.400 -0.502 0.000 1.571 305 E CB 0.488 29.712 29.700 -0.793 0.000 1.525 305 E HN 0.375 nan 8.360 nan 0.000 0.449 306 T N -3.741 110.908 114.554 0.159 0.000 2.762 306 T HA 0.293 4.641 4.350 -0.003 0.000 0.301 306 T C 0.314 175.217 174.700 0.338 0.000 1.299 306 T CA -0.846 61.399 62.100 0.241 0.000 1.005 306 T CB 1.514 70.486 68.868 0.173 0.000 1.377 306 T HN -0.232 nan 8.240 nan 0.000 0.504 307 D N 0.846 121.431 120.400 0.307 0.000 2.083 307 D HA -0.050 4.589 4.640 -0.003 0.000 0.199 307 D C 1.936 178.395 176.300 0.265 0.000 0.980 307 D CA 1.256 55.464 54.000 0.346 0.000 0.851 307 D CB -0.574 40.385 40.800 0.265 0.000 0.997 307 D HN 0.569 nan 8.370 nan 0.000 0.449 308 N N 0.268 119.082 118.700 0.190 0.000 2.217 308 N HA -0.228 4.511 4.740 -0.003 0.000 0.195 308 N C 1.667 177.260 175.510 0.139 0.000 0.950 308 N CA 1.546 54.681 53.050 0.142 0.000 0.910 308 N CB -0.404 38.176 38.487 0.155 0.000 1.073 308 N HN 0.222 nan 8.380 nan 0.000 0.663 309 M N 0.340 120.068 119.600 0.213 0.000 2.156 309 M HA 0.004 4.482 4.480 -0.003 0.000 0.264 309 M C 1.675 178.172 176.300 0.328 0.000 1.067 309 M CA 1.012 56.477 55.300 0.275 0.000 1.131 309 M CB -1.256 31.452 32.600 0.180 0.000 1.368 309 M HN 0.259 nan 8.290 nan 0.000 0.416 310 N N 0.079 118.993 118.700 0.356 0.000 2.188 310 N HA -0.165 4.573 4.740 -0.003 0.000 0.184 310 N C 1.651 177.265 175.510 0.173 0.000 1.018 310 N CA 0.881 54.173 53.050 0.403 0.000 0.858 310 N CB 0.006 38.888 38.487 0.658 0.000 0.989 310 N HN 0.426 nan 8.380 nan 0.000 0.426 311 Q N 0.643 120.489 119.800 0.076 0.000 2.167 311 Q HA -0.065 4.273 4.340 -0.003 0.000 0.202 311 Q C 1.936 177.900 176.000 -0.061 0.000 0.970 311 Q CA 0.991 56.768 55.803 -0.043 0.000 0.855 311 Q CB -0.141 28.579 28.738 -0.031 0.000 0.911 311 Q HN 0.543 nan 8.270 nan 0.000 0.438 312 I N -0.954 119.551 120.570 -0.109 0.000 2.364 312 I HA -0.163 4.005 4.170 -0.003 0.000 0.241 312 I C 1.099 177.063 176.117 -0.255 0.000 1.082 312 I CA 0.656 61.773 61.300 -0.306 0.000 1.401 312 I CB -0.117 37.505 38.000 -0.629 0.000 1.126 312 I HN -0.013 nan 8.210 nan 0.000 0.429 313 Y N 1.141 121.555 120.300 0.191 0.000 2.470 313 Y HA 0.335 4.883 4.550 -0.003 0.000 0.302 313 Y C 1.541 177.548 175.900 0.178 0.000 1.194 313 Y CA 0.236 58.456 58.100 0.201 0.000 1.271 313 Y CB -0.107 38.538 38.460 0.309 0.000 1.092 313 Y HN 0.338 nan 8.280 nan 0.000 0.513 314 G N -1.017 107.929 108.800 0.244 0.000 2.391 314 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.204 314 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.204 314 G C 1.053 176.061 174.900 0.181 0.000 1.012 314 G CA 0.135 45.361 45.100 0.211 0.000 0.651 314 G HN 0.289 nan 8.290 nan 0.000 0.494 315 F N 2.131 122.129 119.950 0.081 0.000 2.126 315 F HA 0.048 4.573 4.527 -0.003 0.000 0.299 315 F C 2.308 178.091 175.800 -0.027 0.000 1.096 315 F CA 2.698 60.719 58.000 0.035 0.000 1.255 315 F CB -0.126 38.965 39.000 0.150 0.000 0.997 315 F HN 0.429 nan 8.300 nan 0.000 0.479 316 E N -0.267 119.849 120.200 -0.140 0.000 2.017 316 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 316 E C 2.562 178.965 176.600 -0.328 0.000 0.997 316 E CA 1.208 57.311 56.400 -0.495 0.000 0.804 316 E CB -0.930 28.367 29.700 -0.671 0.000 0.757 316 E HN 0.457 nan 8.360 nan 0.000 0.448 317 G N 1.190 109.890 108.800 -0.166 0.000 2.606 317 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.221 317 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.221 317 G C 1.458 176.283 174.900 -0.125 0.000 1.152 317 G CA 1.368 46.434 45.100 -0.056 0.000 0.765 317 G HN 0.456 nan 8.290 nan 0.000 0.595 318 E N -0.351 119.635 120.200 -0.358 0.000 2.046 318 E HA -0.062 4.286 4.350 -0.003 0.000 0.190 318 E C 2.745 179.028 176.600 -0.528 0.000 0.982 318 E CA 0.982 56.881 56.400 -0.835 0.000 0.800 318 E CB -0.048 29.070 29.700 -0.970 0.000 0.756 318 E HN 0.281 nan 8.360 nan 0.000 0.449 319 V N 1.522 121.156 119.914 -0.467 0.000 2.490 319 V HA -0.228 3.890 4.120 -0.003 0.000 0.250 319 V C 2.182 178.257 176.094 -0.032 0.000 1.061 319 V CA 1.743 63.911 62.300 -0.220 0.000 1.064 319 V CB -0.385 31.273 31.823 -0.274 0.000 0.670 319 V HN 0.207 nan 8.190 nan 0.000 0.461 320 K N 0.458 120.805 120.400 -0.089 0.000 2.103 320 K HA 0.003 4.322 4.320 -0.003 0.000 0.204 320 K C 2.034 178.622 176.600 -0.020 0.000 1.052 320 K CA 1.351 57.625 56.287 -0.021 0.000 0.945 320 K CB -0.274 32.200 32.500 -0.042 0.000 0.722 320 K HN 0.463 nan 8.250 nan 0.000 0.443 321 A N 0.905 123.691 122.820 -0.057 0.000 2.238 321 A HA -0.004 4.314 4.320 -0.003 0.000 0.208 321 A C 1.352 178.891 177.584 -0.076 0.000 1.177 321 A CA 0.767 52.796 52.037 -0.013 0.000 0.804 321 A CB 0.069 19.140 19.000 0.117 0.000 0.823 321 A HN 0.141 nan 8.150 nan 0.000 0.482 322 K N -2.633 117.666 120.400 -0.169 0.000 2.464 322 K HA 0.282 4.600 4.320 -0.003 0.000 0.206 322 K C -0.300 175.950 176.600 -0.583 0.000 1.186 322 K CA 0.266 56.338 56.287 -0.357 0.000 0.990 322 K CB 0.587 32.822 32.500 -0.441 0.000 1.003 322 K HN 0.463 nan 8.250 nan 0.000 0.562 323 Y N -0.111 120.197 120.300 0.014 0.000 2.966 323 Y HA 0.165 4.714 4.550 -0.003 0.000 0.235 323 Y C 0.926 176.842 175.900 0.028 0.000 2.373 323 Y CA -0.661 57.460 58.100 0.035 0.000 0.920 323 Y CB 0.106 38.608 38.460 0.069 0.000 1.791 323 Y HN -0.162 nan 8.280 nan 0.000 0.441 324 T N -2.154 112.546 114.554 0.244 0.000 2.718 324 T HA 0.665 5.013 4.350 -0.003 0.000 0.267 324 T C 0.858 175.641 174.700 0.137 0.000 0.957 324 T CA -0.189 61.994 62.100 0.138 0.000 1.025 324 T CB 1.051 69.982 68.868 0.105 0.000 1.355 324 T HN 0.529 nan 8.240 nan 0.000 0.572 325 A N -0.326 122.560 122.820 0.110 0.000 2.067 325 A HA 0.033 4.351 4.320 -0.003 0.000 0.217 325 A C 2.244 179.930 177.584 0.171 0.000 1.156 325 A CA 0.956 53.075 52.037 0.135 0.000 0.683 325 A CB -0.964 18.092 19.000 0.094 0.000 0.808 325 A HN 0.821 nan 8.150 nan 0.000 0.455 326 Q N -1.533 118.341 119.800 0.123 0.000 2.172 326 Q HA -0.090 4.249 4.340 -0.003 0.000 0.200 326 Q C 1.994 178.045 176.000 0.086 0.000 0.964 326 Q CA 1.448 57.308 55.803 0.095 0.000 0.855 326 Q CB -0.301 28.477 28.738 0.067 0.000 0.918 326 Q HN 0.619 nan 8.270 nan 0.000 0.444 327 M N -0.058 119.605 119.600 0.105 0.000 2.132 327 M HA -0.173 4.305 4.480 -0.003 0.000 0.263 327 M C 1.878 178.269 176.300 0.152 0.000 1.065 327 M CA 1.491 56.825 55.300 0.057 0.000 1.122 327 M CB -0.387 32.243 32.600 0.050 0.000 1.365 327 M HN 0.227 nan 8.290 nan 0.000 0.411 328 Y N 1.041 121.421 120.300 0.133 0.000 2.070 328 Y HA -0.257 4.291 4.550 -0.003 0.000 0.280 328 Y C 1.949 177.929 175.900 0.133 0.000 1.148 328 Y CA 2.550 60.740 58.100 0.152 0.000 1.125 328 Y CB -0.701 37.788 38.460 0.048 0.000 0.975 328 Y HN 0.398 nan 8.280 nan 0.000 0.492 329 E N -0.311 119.893 120.200 0.007 0.000 2.169 329 E HA -0.294 4.054 4.350 -0.003 0.000 0.202 329 E C 2.008 178.518 176.600 -0.151 0.000 1.016 329 E CA 1.539 57.888 56.400 -0.085 0.000 0.817 329 E CB -0.436 29.292 29.700 0.046 0.000 0.736 329 E HN 0.437 nan 8.360 nan 0.000 0.462 330 L N -0.275 120.866 121.223 -0.137 0.000 2.072 330 L HA -0.081 4.257 4.340 -0.003 0.000 0.205 330 L C 1.870 178.560 176.870 -0.299 0.000 1.079 330 L CA 1.463 56.172 54.840 -0.218 0.000 0.752 330 L CB -0.349 41.548 42.059 -0.270 0.000 0.906 330 L HN 0.007 nan 8.230 nan 0.000 0.436 331 F N -0.705 119.053 119.950 -0.320 0.000 2.171 331 F HA -0.222 4.303 4.527 -0.003 0.000 0.300 331 F C 2.959 178.285 175.800 -0.789 0.000 1.090 331 F CA 1.699 59.411 58.000 -0.480 0.000 1.293 331 F CB -0.966 37.866 39.000 -0.280 0.000 1.013 331 F HN 0.243 nan 8.300 nan 0.000 0.486 332 S N -0.205 115.234 115.700 -0.436 0.000 2.368 332 S HA -0.192 4.276 4.470 -0.003 0.000 0.224 332 S C 1.916 176.467 174.600 -0.082 0.000 1.029 332 S CA 1.607 59.640 58.200 -0.278 0.000 0.988 332 S CB -0.334 62.653 63.200 -0.356 0.000 0.838 332 S HN 0.500 nan 8.310 nan 0.000 0.462 333 E N 0.069 120.213 120.200 -0.094 0.000 2.208 333 E HA -0.034 4.314 4.350 -0.003 0.000 0.193 333 E C 2.075 178.732 176.600 0.095 0.000 0.988 333 E CA 1.064 57.469 56.400 0.007 0.000 0.828 333 E CB -0.072 29.635 29.700 0.011 0.000 0.763 333 E HN 0.404 nan 8.360 nan 0.000 0.478 334 V N 0.758 120.669 119.914 -0.006 0.000 2.379 334 V HA -0.205 3.914 4.120 -0.003 0.000 0.245 334 V C 1.838 178.094 176.094 0.270 0.000 1.044 334 V CA 1.305 63.628 62.300 0.039 0.000 1.036 334 V CB -0.437 31.260 31.823 -0.210 0.000 0.664 334 V HN 0.206 nan 8.190 nan 0.000 0.453 335 F N 1.027 121.109 119.950 0.221 0.000 2.134 335 F HA -0.121 4.404 4.527 -0.003 0.000 0.299 335 F C 2.476 178.347 175.800 0.118 0.000 1.097 335 F CA 0.988 59.128 58.000 0.234 0.000 1.264 335 F CB -1.084 38.046 39.000 0.216 0.000 1.001 335 F HN 0.297 nan 8.300 nan 0.000 0.479 336 E N -1.768 118.558 120.200 0.209 0.000 2.267 336 E HA -0.256 4.092 4.350 -0.003 0.000 0.197 336 E C 1.664 178.098 176.600 -0.277 0.000 0.998 336 E CA 1.328 57.681 56.400 -0.079 0.000 0.830 336 E CB -0.446 29.124 29.700 -0.216 0.000 0.751 336 E HN 0.539 nan 8.360 nan 0.000 0.491 337 W N 0.691 122.058 121.300 0.113 0.000 3.278 337 W HA 0.204 4.862 4.660 -0.003 0.000 0.308 337 W C 0.205 176.787 176.519 0.105 0.000 1.253 337 W CA -0.655 56.737 57.345 0.077 0.000 1.759 337 W CB 0.295 29.768 29.460 0.021 0.000 1.093 337 W HN -0.122 nan 8.180 nan 0.000 0.648 338 L N 2.938 124.350 121.223 0.315 0.000 2.453 338 L HA 0.107 4.445 4.340 -0.003 0.000 0.272 338 L C -1.716 175.283 176.870 0.215 0.000 1.182 338 L CA -1.792 53.221 54.840 0.288 0.000 0.858 338 L CB -0.129 42.118 42.059 0.313 0.000 1.120 338 L HN -0.418 nan 8.230 nan 0.000 0.474 339 P HA 0.009 nan 4.420 nan 0.000 0.269 339 P C 0.418 177.793 177.300 0.124 0.000 1.217 339 P CA -0.034 63.164 63.100 0.165 0.000 0.783 339 P CB 0.595 32.395 31.700 0.167 0.000 0.898 340 L N -0.338 120.943 121.223 0.097 0.000 2.515 340 L HA 0.381 4.719 4.340 -0.003 0.000 0.223 340 L C 0.938 177.845 176.870 0.061 0.000 1.079 340 L CA 0.407 55.288 54.840 0.069 0.000 0.857 340 L CB -0.018 42.081 42.059 0.067 0.000 1.050 340 L HN 0.393 nan 8.230 nan 0.000 0.476 341 A N -0.203 122.661 122.820 0.073 0.000 2.612 341 A HA 0.623 4.942 4.320 -0.003 0.000 0.293 341 A C -1.493 176.122 177.584 0.051 0.000 1.075 341 A CA -0.367 51.705 52.037 0.057 0.000 0.680 341 A CB 1.821 20.864 19.000 0.072 0.000 1.279 341 A HN 0.031 nan 8.150 nan 0.000 0.411 342 Q N 0.030 119.843 119.800 0.021 0.000 2.323 342 Q HA 0.551 4.889 4.340 -0.003 0.000 0.271 342 Q C -1.680 174.301 176.000 -0.031 0.000 1.048 342 Q CA -0.480 55.315 55.803 -0.013 0.000 0.792 342 Q CB 2.144 30.850 28.738 -0.053 0.000 1.280 342 Q HN 0.958 nan 8.270 nan 0.000 0.441 343 C N 6.160 125.441 119.300 -0.031 0.000 2.264 343 C HA 0.572 5.030 4.460 -0.003 0.000 0.324 343 C C -0.551 174.399 174.990 -0.065 0.000 1.267 343 C CA -0.638 58.357 59.018 -0.039 0.000 1.618 343 C CB -0.353 27.381 27.740 -0.010 0.000 2.278 343 C HN 0.704 nan 8.230 nan 0.000 0.499 344 I N 7.401 127.920 120.570 -0.084 0.000 2.325 344 I HA 0.297 4.465 4.170 -0.003 0.000 0.291 344 I C 0.736 176.820 176.117 -0.055 0.000 1.019 344 I CA 0.350 61.602 61.300 -0.081 0.000 1.302 344 I CB 0.355 38.300 38.000 -0.092 0.000 1.401 344 I HN 0.761 nan 8.210 nan 0.000 0.485 345 N N 4.906 123.583 118.700 -0.039 0.000 2.708 345 N HA -0.216 4.522 4.740 -0.003 0.000 0.251 345 N C 1.185 176.683 175.510 -0.020 0.000 1.123 345 N CA 1.278 54.314 53.050 -0.022 0.000 0.739 345 N CB -1.295 37.184 38.487 -0.013 0.000 1.113 345 N HN 1.085 nan 8.380 nan 0.000 0.561 346 G N -1.066 107.718 108.800 -0.025 0.000 2.175 346 G HA2 -0.408 3.551 3.960 -0.003 0.000 0.265 346 G HA3 -0.408 3.551 3.960 -0.003 0.000 0.265 346 G C 0.860 175.745 174.900 -0.024 0.000 0.979 346 G CA 1.266 46.352 45.100 -0.023 0.000 0.663 346 G HN 0.578 nan 8.290 nan 0.000 0.533 347 K N -1.427 118.956 120.400 -0.029 0.000 2.464 347 K HA 0.443 4.761 4.320 -0.003 0.000 0.206 347 K C 0.144 176.702 176.600 -0.070 0.000 1.186 347 K CA 0.424 56.699 56.287 -0.020 0.000 0.990 347 K CB 1.676 34.181 32.500 0.008 0.000 1.003 347 K HN 0.221 nan 8.250 nan 0.000 0.562 348 V N 2.521 122.356 119.914 -0.131 0.000 2.443 348 V HA 0.287 4.405 4.120 -0.003 0.000 0.293 348 V C -1.262 174.725 176.094 -0.179 0.000 1.021 348 V CA -0.908 61.217 62.300 -0.292 0.000 0.848 348 V CB 1.625 33.187 31.823 -0.435 0.000 0.998 348 V HN 0.043 nan 8.190 nan 0.000 0.424 349 L N 6.725 127.877 121.223 -0.119 0.000 2.289 349 L HA 0.655 4.994 4.340 -0.003 0.000 0.285 349 L C -0.483 176.348 176.870 -0.065 0.000 1.049 349 L CA 0.231 55.056 54.840 -0.024 0.000 0.804 349 L CB 1.123 43.260 42.059 0.130 0.000 1.195 349 L HN 0.528 nan 8.230 nan 0.000 0.428 350 I N 6.994 127.535 120.570 -0.048 0.000 2.436 350 I HA 0.528 4.697 4.170 -0.003 0.000 0.289 350 I C -0.230 175.873 176.117 -0.023 0.000 1.010 350 I CA -0.474 60.799 61.300 -0.044 0.000 1.098 350 I CB 1.603 39.574 38.000 -0.049 0.000 1.266 350 I HN 0.599 nan 8.210 nan 0.000 0.434 351 M N 3.908 123.486 119.600 -0.037 0.000 2.622 351 M HA 0.398 4.877 4.480 -0.003 0.000 0.276 351 M C -0.114 176.158 176.300 -0.047 0.000 1.265 351 M CA -0.553 54.724 55.300 -0.040 0.000 0.850 351 M CB 1.542 34.087 32.600 -0.091 0.000 1.720 351 M HN 0.603 nan 8.290 nan 0.000 0.465 352 H N 1.467 120.455 119.070 -0.138 0.000 2.276 352 H HA 0.219 4.773 4.556 -0.003 0.000 0.301 352 H C 1.460 176.673 175.328 -0.192 0.000 1.073 352 H CA 3.428 59.373 56.048 -0.172 0.000 1.311 352 H CB -0.015 29.587 29.762 -0.266 0.000 1.379 352 H HN 0.870 nan 8.280 nan 0.000 0.494 353 G N -1.757 106.843 108.800 -0.333 0.000 2.610 353 G HA2 0.426 4.384 3.960 -0.003 0.000 0.215 353 G HA3 0.426 4.384 3.960 -0.003 0.000 0.215 353 G C 0.572 175.393 174.900 -0.132 0.000 1.243 353 G CA 0.519 45.376 45.100 -0.405 0.000 0.847 353 G HN 0.831 nan 8.290 nan 0.000 0.560 354 G N -1.253 107.423 108.800 -0.206 0.000 2.512 354 G HA2 0.318 4.276 3.960 -0.003 0.000 0.181 354 G HA3 0.318 4.276 3.960 -0.003 0.000 0.181 354 G C -0.882 173.531 174.900 -0.813 0.000 1.173 354 G CA -0.439 44.495 45.100 -0.276 0.000 0.988 354 G HN 0.374 nan 8.290 nan 0.000 0.485 355 L N -0.240 120.121 121.223 -1.437 0.000 2.657 355 L HA 0.710 5.048 4.340 -0.003 0.000 0.240 355 L C -0.248 175.931 176.870 -1.152 0.000 1.151 355 L CA -0.814 53.077 54.840 -1.582 0.000 0.831 355 L CB 0.513 41.644 42.059 -1.546 0.000 1.539 355 L HN 0.383 nan 8.230 nan 0.000 0.511 356 F N -1.312 118.379 119.950 -0.431 0.000 2.425 356 F HA 0.275 4.800 4.527 -0.003 0.000 0.331 356 F C 1.326 177.084 175.800 -0.070 0.000 1.085 356 F CA -0.377 57.518 58.000 -0.176 0.000 1.028 356 F CB 1.459 40.391 39.000 -0.113 0.000 1.177 356 F HN 0.298 nan 8.300 nan 0.000 0.487 357 S N -0.044 115.754 115.700 0.163 0.000 2.402 357 S HA -0.087 4.381 4.470 -0.003 0.000 0.229 357 S C 0.154 174.824 174.600 0.117 0.000 1.021 357 S CA 0.919 59.192 58.200 0.123 0.000 0.974 357 S CB -0.363 62.896 63.200 0.098 0.000 0.800 357 S HN 0.579 nan 8.310 nan 0.000 0.484 358 E N 1.292 121.571 120.200 0.131 0.000 2.214 358 E HA 0.375 4.724 4.350 -0.003 0.000 0.274 358 E C -0.900 175.755 176.600 0.093 0.000 0.977 358 E CA -0.636 55.816 56.400 0.086 0.000 0.827 358 E CB 0.670 30.400 29.700 0.050 0.000 1.130 358 E HN 0.043 nan 8.360 nan 0.000 0.394 359 D N 0.709 121.152 120.400 0.071 0.000 2.329 359 D HA 0.348 4.986 4.640 -0.003 0.000 0.246 359 D C 0.839 177.161 176.300 0.036 0.000 1.111 359 D CA 0.426 54.471 54.000 0.075 0.000 0.941 359 D CB 1.422 42.262 40.800 0.068 0.000 1.169 359 D HN 0.701 nan 8.370 nan 0.000 0.441 360 G N 0.260 109.086 108.800 0.044 0.000 2.149 360 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.235 360 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.235 360 G C 0.149 175.016 174.900 -0.055 0.000 1.018 360 G CA -0.170 44.929 45.100 -0.002 0.000 0.728 360 G HN 0.416 nan 8.290 nan 0.000 0.508 361 V N 1.982 121.844 119.914 -0.086 0.000 2.488 361 V HA 0.556 4.674 4.120 -0.003 0.000 0.277 361 V C 1.219 177.241 176.094 -0.120 0.000 1.046 361 V CA 0.483 62.627 62.300 -0.260 0.000 0.986 361 V CB 1.117 32.413 31.823 -0.879 0.000 0.989 361 V HN 0.682 nan 8.190 nan 0.000 0.475 362 T N 2.731 117.204 114.554 -0.135 0.000 2.934 362 T HA 0.496 4.844 4.350 -0.003 0.000 0.283 362 T C 1.173 175.845 174.700 -0.046 0.000 1.005 362 T CA -0.771 61.267 62.100 -0.103 0.000 1.041 362 T CB 1.222 70.037 68.868 -0.088 0.000 1.042 362 T HN 0.313 nan 8.240 nan 0.000 0.505 363 L N 0.188 121.383 121.223 -0.046 0.000 2.189 363 L HA -0.133 4.205 4.340 -0.003 0.000 0.214 363 L C 2.189 179.068 176.870 0.014 0.000 1.097 363 L CA 1.603 56.455 54.840 0.019 0.000 0.764 363 L CB -0.437 41.614 42.059 -0.013 0.000 0.900 363 L HN 0.819 nan 8.230 nan 0.000 0.436 364 D N -0.909 119.481 120.400 -0.017 0.000 2.249 364 D HA -0.144 4.494 4.640 -0.003 0.000 0.205 364 D C 1.760 178.051 176.300 -0.016 0.000 0.962 364 D CA 0.475 54.467 54.000 -0.013 0.000 0.860 364 D CB 0.275 41.061 40.800 -0.022 0.000 0.955 364 D HN 0.185 nan 8.370 nan 0.000 0.505 365 D N 0.061 120.436 120.400 -0.042 0.000 2.117 365 D HA -0.115 4.523 4.640 -0.003 0.000 0.197 365 D C 2.182 178.467 176.300 -0.026 0.000 0.987 365 D CA 0.691 54.656 54.000 -0.058 0.000 0.829 365 D CB 0.000 40.720 40.800 -0.133 0.000 0.961 365 D HN 0.360 nan 8.370 nan 0.000 0.460 366 I N 0.639 121.210 120.570 0.002 0.000 2.099 366 I HA -0.274 3.894 4.170 -0.003 0.000 0.239 366 I C 2.658 178.812 176.117 0.063 0.000 1.066 366 I CA 0.902 62.243 61.300 0.070 0.000 1.324 366 I CB -0.362 37.725 38.000 0.145 0.000 1.037 366 I HN -0.107 nan 8.210 nan 0.000 0.401 367 R N 1.323 121.854 120.500 0.053 0.000 2.159 367 R HA -0.256 4.082 4.340 -0.003 0.000 0.252 367 R C 2.228 178.555 176.300 0.044 0.000 1.144 367 R CA 2.031 58.160 56.100 0.048 0.000 0.961 367 R CB -0.204 30.117 30.300 0.034 0.000 0.877 367 R HN 0.252 nan 8.270 nan 0.000 0.444 368 K N -0.238 120.179 120.400 0.029 0.000 2.365 368 K HA 0.029 4.347 4.320 -0.003 0.000 0.199 368 K C 0.100 176.717 176.600 0.028 0.000 1.045 368 K CA 0.255 56.557 56.287 0.025 0.000 0.962 368 K CB 0.032 32.538 32.500 0.009 0.000 0.759 368 K HN 0.210 nan 8.250 nan 0.000 0.469 369 I N 2.648 123.238 120.570 0.033 0.000 2.668 369 I HA -0.097 4.072 4.170 -0.003 0.000 0.285 369 I C 0.664 176.798 176.117 0.029 0.000 1.168 369 I CA 0.328 61.647 61.300 0.032 0.000 1.424 369 I CB 0.242 38.270 38.000 0.047 0.000 1.377 369 I HN 0.155 nan 8.210 nan 0.000 0.560 370 E N 8.529 128.737 120.200 0.013 0.000 2.001 370 E HA 0.150 4.498 4.350 -0.003 0.000 0.279 370 E C 0.601 177.169 176.600 -0.055 0.000 1.045 370 E CA -0.682 55.714 56.400 -0.007 0.000 0.833 370 E CB 0.677 30.378 29.700 0.002 0.000 1.077 370 E HN 0.725 nan 8.360 nan 0.000 0.397 371 R N 3.191 123.636 120.500 -0.091 0.000 2.312 371 R HA 0.042 4.380 4.340 -0.003 0.000 0.205 371 R C -0.076 176.071 176.300 -0.255 0.000 0.904 371 R CA -0.215 55.818 56.100 -0.112 0.000 1.052 371 R CB -0.235 30.038 30.300 -0.045 0.000 1.014 371 R HN 0.246 nan 8.270 nan 0.000 0.503 372 N N 3.076 121.491 118.700 -0.475 0.000 2.605 372 N HA -0.001 4.737 4.740 -0.003 0.000 0.282 372 N C -0.759 174.527 175.510 -0.372 0.000 1.206 372 N CA -0.185 52.419 53.050 -0.744 0.000 1.074 372 N CB 0.102 37.742 38.487 -1.411 0.000 1.434 372 N HN 0.518 nan 8.380 nan 0.000 0.506 373 R N -1.195 119.166 120.500 -0.232 0.000 3.110 373 R HA 0.185 4.523 4.340 -0.003 0.000 0.287 373 R C -1.447 174.832 176.300 -0.035 0.000 0.969 373 R CA -0.979 55.059 56.100 -0.103 0.000 0.828 373 R CB 0.205 30.461 30.300 -0.073 0.000 1.354 373 R HN -0.006 nan 8.270 nan 0.000 0.524 374 Q N 1.292 121.098 119.800 0.010 0.000 2.340 374 Q HA 0.327 4.665 4.340 -0.003 0.000 0.249 374 Q C -2.093 173.934 176.000 0.046 0.000 0.957 374 Q CA -1.788 54.045 55.803 0.051 0.000 0.882 374 Q CB 0.569 29.349 28.738 0.072 0.000 1.235 374 Q HN 0.370 nan 8.270 nan 0.000 0.439 375 P HA 0.085 nan 4.420 nan 0.000 0.268 375 P C -2.227 175.106 177.300 0.055 0.000 1.205 375 P CA -0.846 62.301 63.100 0.079 0.000 0.771 375 P CB -0.290 31.498 31.700 0.147 0.000 0.858 376 P HA -0.016 nan 4.420 nan 0.000 0.272 376 P C 0.755 178.056 177.300 0.001 0.000 1.254 376 P CA -0.023 63.089 63.100 0.020 0.000 0.795 376 P CB 0.747 32.461 31.700 0.023 0.000 1.022 377 D N -0.804 119.588 120.400 -0.014 0.000 2.116 377 D HA -0.099 4.539 4.640 -0.003 0.000 0.193 377 D C 0.997 177.265 176.300 -0.053 0.000 0.998 377 D CA 1.714 55.689 54.000 -0.042 0.000 0.836 377 D CB 0.246 41.029 40.800 -0.029 0.000 0.951 377 D HN 0.555 nan 8.370 nan 0.000 0.449 378 S N -2.743 112.947 115.700 -0.017 0.000 2.880 378 S HA 0.640 5.108 4.470 -0.003 0.000 0.308 378 S C 0.166 174.786 174.600 0.034 0.000 1.195 378 S CA -0.110 58.089 58.200 -0.001 0.000 0.866 378 S CB 2.026 65.226 63.200 -0.000 0.000 1.254 378 S HN 0.485 nan 8.310 nan 0.000 0.571 379 G N 0.529 109.365 108.800 0.060 0.000 2.712 379 G HA2 0.024 3.982 3.960 -0.003 0.000 0.683 379 G HA3 0.024 3.982 3.960 -0.003 0.000 0.683 379 G C -2.480 172.508 174.900 0.146 0.000 1.320 379 G CA -0.245 44.907 45.100 0.087 0.000 0.847 379 G HN 0.628 nan 8.290 nan 0.000 0.553 380 P HA -0.165 nan 4.420 nan 0.000 0.216 380 P C 2.173 179.653 177.300 0.300 0.000 1.153 380 P CA 2.225 65.558 63.100 0.388 0.000 0.858 380 P CB -0.018 31.800 31.700 0.196 0.000 0.789 381 M N -1.156 118.547 119.600 0.173 0.000 2.117 381 M HA -0.196 4.283 4.480 -0.003 0.000 0.262 381 M C 2.215 178.587 176.300 0.121 0.000 1.065 381 M CA 1.833 57.207 55.300 0.124 0.000 1.114 381 M CB -0.828 31.822 32.600 0.083 0.000 1.361 381 M HN 0.029 nan 8.290 nan 0.000 0.408 382 C N 1.152 120.529 119.300 0.128 0.000 2.436 382 C HA -0.180 4.278 4.460 -0.003 0.000 0.277 382 C C 2.155 177.258 174.990 0.188 0.000 1.241 382 C CA 1.788 60.908 59.018 0.171 0.000 1.721 382 C CB -1.197 26.587 27.740 0.074 0.000 2.043 382 C HN 0.618 nan 8.230 nan 0.000 0.472 383 D N 0.697 121.152 120.400 0.093 0.000 2.106 383 D HA -0.153 4.485 4.640 -0.003 0.000 0.191 383 D C 2.089 178.289 176.300 -0.168 0.000 0.997 383 D CA 1.518 55.500 54.000 -0.030 0.000 0.834 383 D CB -0.739 39.998 40.800 -0.106 0.000 0.956 383 D HN 0.536 nan 8.370 nan 0.000 0.448 384 L N 0.067 121.170 121.223 -0.200 0.000 2.081 384 L HA -0.188 4.150 4.340 -0.003 0.000 0.212 384 L C 2.362 179.138 176.870 -0.157 0.000 1.080 384 L CA 0.878 55.584 54.840 -0.222 0.000 0.754 384 L CB -0.237 41.777 42.059 -0.075 0.000 0.893 384 L HN 0.085 nan 8.230 nan 0.000 0.433 385 L N -3.479 117.692 121.223 -0.086 0.000 2.416 385 L HA -0.065 4.273 4.340 -0.003 0.000 0.216 385 L C 1.620 178.194 176.870 -0.494 0.000 1.098 385 L CA 0.541 55.250 54.840 -0.218 0.000 0.840 385 L CB -0.160 41.794 42.059 -0.173 0.000 0.981 385 L HN 0.317 nan 8.230 nan 0.000 0.462 386 W N -0.636 120.515 121.300 -0.248 0.000 2.835 386 W HA 0.138 4.796 4.660 -0.003 0.000 0.278 386 W C 1.590 178.149 176.519 0.067 0.000 1.075 386 W CA -0.092 57.173 57.345 -0.133 0.000 1.439 386 W CB 0.393 29.858 29.460 0.010 0.000 0.927 386 W HN -0.095 nan 8.180 nan 0.000 0.604 387 S N 1.161 116.987 115.700 0.210 0.000 2.593 387 S HA 0.275 4.743 4.470 -0.003 0.000 0.269 387 S C -0.293 174.517 174.600 0.350 0.000 1.334 387 S CA -0.150 58.213 58.200 0.271 0.000 1.015 387 S CB 1.110 64.420 63.200 0.184 0.000 0.912 387 S HN 0.009 nan 8.310 nan 0.000 0.541 388 D N 1.693 122.261 120.400 0.280 0.000 2.671 388 D HA 0.467 5.105 4.640 -0.003 0.000 0.232 388 D C -2.826 173.237 176.300 -0.395 0.000 1.114 388 D CA -1.385 52.642 54.000 0.045 0.000 0.858 388 D CB 2.033 42.823 40.800 -0.016 0.000 1.544 388 D HN 0.364 nan 8.370 nan 0.000 0.471 389 P HA 0.082 nan 4.420 nan 0.000 0.272 389 P C -0.915 176.144 177.300 -0.401 0.000 1.223 389 P CA -0.155 62.307 63.100 -1.063 0.000 0.784 389 P CB 0.818 31.951 31.700 -0.944 0.000 0.923 390 Q N 2.051 121.739 119.800 -0.188 0.000 2.397 390 Q HA 0.459 4.797 4.340 -0.003 0.000 0.275 390 Q C -2.395 173.615 176.000 0.017 0.000 1.090 390 Q CA -2.201 53.559 55.803 -0.072 0.000 0.809 390 Q CB 1.816 30.510 28.738 -0.074 0.000 1.362 390 Q HN 0.106 nan 8.270 nan 0.000 0.431 391 P HA -0.231 nan 4.420 nan 0.000 0.216 391 P C 0.036 177.290 177.300 -0.076 0.000 1.150 391 P CA 1.440 64.526 63.100 -0.023 0.000 0.837 391 P CB 0.121 31.803 31.700 -0.029 0.000 0.786 392 Q N 0.595 120.356 119.800 -0.066 0.000 2.260 392 Q HA 0.136 4.474 4.340 -0.003 0.000 0.242 392 Q C -0.080 175.874 176.000 -0.076 0.000 0.932 392 Q CA -0.478 55.287 55.803 -0.063 0.000 0.891 392 Q CB 0.299 29.013 28.738 -0.039 0.000 1.222 392 Q HN -0.012 nan 8.270 nan 0.000 0.453 393 N N 0.239 118.901 118.700 -0.062 0.000 2.297 393 N HA 0.312 5.051 4.740 -0.003 0.000 0.232 393 N C 0.662 176.164 175.510 -0.014 0.000 1.311 393 N CA 1.372 54.393 53.050 -0.048 0.000 0.897 393 N CB -0.176 38.292 38.487 -0.031 0.000 1.137 393 N HN 0.908 nan 8.380 nan 0.000 0.449 394 G N -0.092 108.715 108.800 0.011 0.000 2.642 394 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.231 394 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.231 394 G C -0.917 174.019 174.900 0.060 0.000 1.338 394 G CA -0.433 44.689 45.100 0.036 0.000 0.883 394 G HN 0.658 nan 8.290 nan 0.000 0.570 395 R N -0.340 120.200 120.500 0.067 0.000 2.670 395 R HA 0.684 5.022 4.340 -0.003 0.000 0.289 395 R C -0.503 175.831 176.300 0.057 0.000 0.965 395 R CA -0.579 55.573 56.100 0.086 0.000 0.899 395 R CB 2.065 32.428 30.300 0.106 0.000 1.173 395 R HN 0.553 nan 8.270 nan 0.000 0.456 396 S N 1.631 117.363 115.700 0.053 0.000 2.664 396 S HA 0.457 4.925 4.470 -0.003 0.000 0.304 396 S C 0.354 174.978 174.600 0.041 0.000 1.099 396 S CA -0.810 57.411 58.200 0.035 0.000 1.003 396 S CB 1.265 64.476 63.200 0.018 0.000 1.092 396 S HN 0.410 nan 8.310 nan 0.000 0.525 397 I N 2.191 122.778 120.570 0.028 0.000 2.775 397 I HA -0.017 4.151 4.170 -0.003 0.000 0.290 397 I C 0.842 176.975 176.117 0.027 0.000 1.203 397 I CA 0.295 61.609 61.300 0.025 0.000 1.433 397 I CB 0.771 38.779 38.000 0.014 0.000 1.354 397 I HN 0.535 nan 8.210 nan 0.000 0.579 398 S N 6.197 121.917 115.700 0.034 0.000 2.545 398 S HA 0.149 4.617 4.470 -0.003 0.000 0.275 398 S C 1.062 175.680 174.600 0.029 0.000 1.299 398 S CA -0.745 57.481 58.200 0.043 0.000 1.048 398 S CB 0.807 64.053 63.200 0.077 0.000 0.938 398 S HN 0.552 nan 8.310 nan 0.000 0.496 399 K N 3.556 123.971 120.400 0.025 0.000 2.585 399 K HA -0.036 4.282 4.320 -0.003 0.000 0.194 399 K C 1.153 177.774 176.600 0.035 0.000 1.037 399 K CA 0.701 56.998 56.287 0.018 0.000 0.964 399 K CB -0.055 32.446 32.500 0.003 0.000 0.787 399 K HN 0.595 nan 8.250 nan 0.000 0.488 400 R N -0.377 120.159 120.500 0.059 0.000 2.312 400 R HA 0.060 4.399 4.340 -0.003 0.000 0.205 400 R C 1.144 177.448 176.300 0.007 0.000 0.904 400 R CA 0.490 56.642 56.100 0.087 0.000 1.052 400 R CB 0.464 30.894 30.300 0.216 0.000 1.014 400 R HN 0.336 nan 8.270 nan 0.000 0.503 401 G N 1.314 110.105 108.800 -0.016 0.000 2.184 401 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.264 401 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.264 401 G C -0.046 174.781 174.900 -0.122 0.000 0.975 401 G CA 0.441 45.507 45.100 -0.057 0.000 0.642 401 G HN 0.318 nan 8.290 nan 0.000 0.536 402 V N -1.329 118.492 119.914 -0.155 0.000 2.789 402 V HA 0.827 4.945 4.120 -0.003 0.000 0.311 402 V C 0.751 176.794 176.094 -0.086 0.000 1.073 402 V CA 1.001 63.148 62.300 -0.256 0.000 0.921 402 V CB 1.432 32.823 31.823 -0.721 0.000 1.009 402 V HN 2.281 nan 8.190 nan 0.000 0.426 403 S N 3.244 118.910 115.700 -0.057 0.000 3.330 403 S HA -0.215 4.253 4.470 -0.003 0.000 0.630 403 S C 0.251 174.893 174.600 0.070 0.000 2.776 403 S CA 1.463 59.689 58.200 0.043 0.000 3.494 403 S CB -1.485 61.795 63.200 0.133 0.000 0.291 403 S HN 2.816 nan 8.310 nan 0.000 1.451 404 C N 0.791 120.161 119.300 0.118 0.000 3.318 404 C HA 0.879 5.337 4.460 -0.003 0.000 0.329 404 C C -0.734 174.354 174.990 0.163 0.000 1.449 404 C CA -0.656 58.436 59.018 0.123 0.000 1.397 404 C CB 1.016 28.830 27.740 0.123 0.000 1.810 404 C HN 0.973 nan 8.230 nan 0.000 0.449 405 Q N 0.640 120.515 119.800 0.125 0.000 2.245 405 Q HA 0.681 5.019 4.340 -0.003 0.000 0.256 405 Q C -1.192 174.906 176.000 0.162 0.000 0.942 405 Q CA -0.170 55.687 55.803 0.090 0.000 0.896 405 Q CB 1.929 30.673 28.738 0.009 0.000 1.272 405 Q HN 0.721 nan 8.270 nan 0.000 0.442 406 F N -1.278 118.709 119.950 0.063 0.000 2.540 406 F HA 0.832 5.357 4.527 -0.003 0.000 0.317 406 F C -0.034 175.852 175.800 0.143 0.000 1.104 406 F CA -1.008 57.040 58.000 0.081 0.000 0.913 406 F CB 1.024 40.061 39.000 0.061 0.000 1.170 406 F HN 0.484 nan 8.300 nan 0.000 0.450 407 G N 2.272 111.142 108.800 0.116 0.000 2.521 407 G HA2 0.528 4.486 3.960 -0.003 0.000 0.323 407 G HA3 0.528 4.486 3.960 -0.003 0.000 0.323 407 G C -2.341 172.352 174.900 -0.345 0.000 1.211 407 G CA -2.316 42.684 45.100 -0.166 0.000 0.979 407 G HN 0.425 nan 8.290 nan 0.000 0.490 408 P HA -0.182 nan 4.420 nan 0.000 0.218 408 P C 1.448 178.694 177.300 -0.090 0.000 1.152 408 P CA 1.841 64.620 63.100 -0.535 0.000 0.857 408 P CB 0.182 31.681 31.700 -0.335 0.000 0.787 409 D N -1.279 119.092 120.400 -0.048 0.000 2.224 409 D HA -0.074 4.564 4.640 -0.003 0.000 0.205 409 D C 1.775 178.132 176.300 0.095 0.000 0.965 409 D CA 0.850 54.869 54.000 0.031 0.000 0.852 409 D CB -1.019 39.791 40.800 0.018 0.000 0.947 409 D HN 0.057 nan 8.370 nan 0.000 0.494 410 V N 1.116 121.109 119.914 0.131 0.000 2.307 410 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 410 V C 2.684 178.928 176.094 0.251 0.000 1.045 410 V CA 2.127 64.546 62.300 0.197 0.000 1.024 410 V CB -0.828 31.149 31.823 0.258 0.000 0.651 410 V HN 0.277 nan 8.190 nan 0.000 0.449 411 T N -0.228 114.528 114.554 0.336 0.000 2.643 411 T HA -0.250 4.099 4.350 -0.003 0.000 0.264 411 T C 1.959 176.849 174.700 0.315 0.000 1.045 411 T CA 1.922 64.255 62.100 0.389 0.000 1.155 411 T CB -0.265 68.980 68.868 0.628 0.000 0.863 411 T HN 0.430 nan 8.240 nan 0.000 0.420 412 K N 1.132 121.672 120.400 0.233 0.000 2.044 412 K HA -0.161 4.157 4.320 -0.003 0.000 0.210 412 K C 2.453 179.147 176.600 0.157 0.000 1.049 412 K CA 1.536 57.926 56.287 0.171 0.000 0.927 412 K CB -0.381 32.185 32.500 0.111 0.000 0.713 412 K HN 0.290 nan 8.250 nan 0.000 0.443 413 A N 0.603 123.518 122.820 0.159 0.000 1.902 413 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 413 A C 2.001 179.675 177.584 0.151 0.000 1.181 413 A CA 1.354 53.471 52.037 0.133 0.000 0.623 413 A CB -0.792 18.285 19.000 0.127 0.000 0.818 413 A HN 0.516 nan 8.150 nan 0.000 0.443 414 F N 0.677 120.673 119.950 0.077 0.000 2.075 414 F HA -0.148 4.377 4.527 -0.003 0.000 0.297 414 F C 2.002 177.841 175.800 0.065 0.000 1.113 414 F CA 1.830 59.873 58.000 0.072 0.000 1.218 414 F CB -0.269 38.782 39.000 0.085 0.000 0.984 414 F HN 0.140 nan 8.300 nan 0.000 0.472 415 L N -0.167 121.178 121.223 0.204 0.000 2.017 415 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 415 L C 2.389 179.265 176.870 0.010 0.000 1.073 415 L CA 1.819 56.724 54.840 0.108 0.000 0.745 415 L CB -0.954 41.217 42.059 0.187 0.000 0.894 415 L HN 0.169 nan 8.230 nan 0.000 0.432 416 E N -0.068 120.152 120.200 0.033 0.000 2.085 416 E HA -0.269 4.079 4.350 -0.003 0.000 0.194 416 E C 2.048 178.626 176.600 -0.037 0.000 0.994 416 E CA 1.253 57.659 56.400 0.009 0.000 0.801 416 E CB -0.022 29.695 29.700 0.029 0.000 0.743 416 E HN 0.414 nan 8.360 nan 0.000 0.453 417 E N 0.135 120.291 120.200 -0.073 0.000 2.427 417 E HA -0.072 4.277 4.350 -0.003 0.000 0.196 417 E C 0.907 177.394 176.600 -0.187 0.000 1.028 417 E CA 0.316 56.649 56.400 -0.112 0.000 0.864 417 E CB 0.274 29.909 29.700 -0.109 0.000 0.813 417 E HN 0.154 nan 8.360 nan 0.000 0.514 418 N N 0.671 119.222 118.700 -0.248 0.000 2.184 418 N HA 0.068 4.806 4.740 -0.003 0.000 0.206 418 N C -0.537 174.889 175.510 -0.140 0.000 1.151 418 N CA 0.070 52.956 53.050 -0.274 0.000 0.878 418 N CB 0.498 38.663 38.487 -0.537 0.000 1.014 418 N HN 0.187 nan 8.380 nan 0.000 0.512 419 N N 0.601 119.250 118.700 -0.085 0.000 2.776 419 N HA -0.162 4.577 4.740 -0.003 0.000 0.250 419 N C -0.900 174.603 175.510 -0.012 0.000 1.112 419 N CA 0.284 53.313 53.050 -0.035 0.000 0.733 419 N CB -1.371 37.095 38.487 -0.035 0.000 1.097 419 N HN 0.221 nan 8.380 nan 0.000 0.558 420 L N 0.294 121.516 121.223 -0.003 0.000 2.343 420 L HA 0.304 4.642 4.340 -0.003 0.000 0.275 420 L C 1.154 178.082 176.870 0.097 0.000 1.056 420 L CA -0.759 54.102 54.840 0.034 0.000 0.804 420 L CB 0.944 43.030 42.059 0.044 0.000 1.203 420 L HN -0.110 nan 8.230 nan 0.000 0.440 421 D N 0.342 120.828 120.400 0.143 0.000 2.162 421 D HA 0.001 4.639 4.640 -0.003 0.000 0.203 421 D C -0.430 176.118 176.300 0.413 0.000 0.967 421 D CA 1.513 55.670 54.000 0.262 0.000 0.840 421 D CB 0.229 41.235 40.800 0.345 0.000 0.972 421 D HN 0.458 nan 8.370 nan 0.000 0.482 422 Y N -1.264 119.091 120.300 0.093 0.000 2.779 422 Y HA 0.421 4.969 4.550 -0.003 0.000 0.340 422 Y C -1.527 174.448 175.900 0.125 0.000 1.252 422 Y CA -2.221 55.949 58.100 0.115 0.000 1.072 422 Y CB 0.264 38.784 38.460 0.100 0.000 1.343 422 Y HN -0.178 nan 8.280 nan 0.000 0.450 423 I N 0.688 121.351 120.570 0.155 0.000 2.562 423 I HA 0.797 4.965 4.170 -0.003 0.000 0.301 423 I C -1.058 175.101 176.117 0.070 0.000 1.003 423 I CA -1.093 60.225 61.300 0.031 0.000 1.127 423 I CB 2.023 40.054 38.000 0.052 0.000 1.304 423 I HN 0.581 nan 8.210 nan 0.000 0.446 424 I N 4.576 125.138 120.570 -0.014 0.000 2.474 424 I HA 0.593 4.761 4.170 -0.003 0.000 0.294 424 I C -0.372 175.761 176.117 0.027 0.000 1.005 424 I CA -0.675 60.664 61.300 0.064 0.000 1.113 424 I CB 1.832 39.852 38.000 0.033 0.000 1.289 424 I HN 0.795 nan 8.210 nan 0.000 0.436 425 R N 3.481 124.007 120.500 0.044 0.000 2.810 425 R HA 0.779 5.117 4.340 -0.003 0.000 0.266 425 R C -1.148 175.143 176.300 -0.015 0.000 1.061 425 R CA -0.720 55.372 56.100 -0.014 0.000 0.943 425 R CB 1.034 31.317 30.300 -0.028 0.000 1.237 425 R HN 0.426 nan 8.270 nan 0.000 0.459 426 S N -2.032 113.598 115.700 -0.117 0.000 4.383 426 S HA 0.289 4.757 4.470 -0.003 0.000 0.216 426 S C -0.422 174.105 174.600 -0.123 0.000 1.122 426 S CA 0.329 58.485 58.200 -0.073 0.000 1.745 426 S CB -0.224 62.959 63.200 -0.030 0.000 1.094 426 S HN 0.997 nan 8.310 nan 0.000 0.754 427 H N 0.851 119.705 119.070 -0.360 0.000 4.123 427 H HA -0.132 4.422 4.556 -0.003 0.000 0.146 427 H C -0.489 174.765 175.328 -0.123 0.000 0.800 427 H CA 1.675 57.509 56.048 -0.358 0.000 1.256 427 H CB -0.931 28.462 29.762 -0.615 0.000 0.848 427 H HN 0.458 nan 8.280 nan 0.000 0.462 428 E N -0.023 120.079 120.200 -0.163 0.000 2.292 428 E HA 0.479 4.827 4.350 -0.003 0.000 0.272 428 E C -0.900 175.348 176.600 -0.586 0.000 0.881 428 E CA -0.427 55.763 56.400 -0.350 0.000 0.754 428 E CB 3.088 32.616 29.700 -0.288 0.000 1.201 428 E HN 0.106 nan 8.360 nan 0.000 0.425 429 V N 3.735 123.103 119.914 -0.911 0.000 2.530 429 V HA 0.275 4.394 4.120 -0.003 0.000 0.282 429 V C -0.898 174.801 176.094 -0.658 0.000 1.048 429 V CA 0.166 61.669 62.300 -1.329 0.000 0.997 429 V CB 0.529 31.572 31.823 -1.300 0.000 0.987 429 V HN 0.498 nan 8.190 nan 0.000 0.477 430 K N 5.081 125.169 120.400 -0.520 0.000 2.318 430 K HA 0.612 4.930 4.320 -0.003 0.000 0.249 430 K C 0.786 177.239 176.600 -0.244 0.000 0.942 430 K CA -0.027 56.068 56.287 -0.321 0.000 0.808 430 K CB 1.937 34.267 32.500 -0.284 0.000 1.189 430 K HN 0.672 nan 8.250 nan 0.000 0.428 431 A N 1.670 124.366 122.820 -0.207 0.000 1.908 431 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 431 A C 1.314 178.817 177.584 -0.135 0.000 1.181 431 A CA 1.559 53.505 52.037 -0.150 0.000 0.627 431 A CB -0.157 18.762 19.000 -0.136 0.000 0.818 431 A HN 0.661 nan 8.150 nan 0.000 0.445 432 E N -1.409 118.676 120.200 -0.192 0.000 2.502 432 E HA 0.167 4.515 4.350 -0.003 0.000 0.194 432 E C 1.397 177.960 176.600 -0.062 0.000 1.062 432 E CA 0.702 57.001 56.400 -0.170 0.000 0.867 432 E CB -0.181 29.308 29.700 -0.352 0.000 0.888 432 E HN 0.799 nan 8.360 nan 0.000 0.510 433 G N 1.057 109.818 108.800 -0.064 0.000 2.205 433 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.261 433 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.261 433 G C 0.082 175.075 174.900 0.156 0.000 0.980 433 G CA 0.962 46.102 45.100 0.067 0.000 0.632 433 G HN 0.378 nan 8.290 nan 0.000 0.533 434 Y N -1.332 118.889 120.300 -0.131 0.000 2.638 434 Y HA 0.831 5.380 4.550 -0.003 0.000 0.335 434 Y C -0.891 174.841 175.900 -0.281 0.000 1.155 434 Y CA -1.206 56.773 58.100 -0.203 0.000 1.046 434 Y CB 1.029 39.264 38.460 -0.374 0.000 1.303 434 Y HN 0.298 nan 8.280 nan 0.000 0.460 435 E N 1.428 121.460 120.200 -0.281 0.000 2.343 435 E HA 0.649 4.997 4.350 -0.003 0.000 0.278 435 E C -2.207 174.319 176.600 -0.123 0.000 0.910 435 E CA -1.023 55.171 56.400 -0.344 0.000 0.757 435 E CB 2.705 32.245 29.700 -0.267 0.000 1.218 435 E HN 0.685 nan 8.360 nan 0.000 0.435 436 V N 2.410 122.253 119.914 -0.118 0.000 2.384 436 V HA 0.861 4.979 4.120 -0.003 0.000 0.287 436 V C -0.068 176.008 176.094 -0.030 0.000 1.020 436 V CA -0.279 62.018 62.300 -0.005 0.000 0.850 436 V CB 0.630 32.489 31.823 0.059 0.000 0.987 436 V HN 0.767 nan 8.190 nan 0.000 0.436 437 A N 2.415 125.223 122.820 -0.019 0.000 2.524 437 A HA 0.805 5.124 4.320 -0.003 0.000 0.286 437 A C 0.127 177.781 177.584 0.117 0.000 1.203 437 A CA -0.646 51.394 52.037 0.005 0.000 0.736 437 A CB 0.778 19.724 19.000 -0.090 0.000 1.322 437 A HN 1.079 nan 8.150 nan 0.000 0.424 438 H N -0.831 118.241 119.070 0.003 0.000 2.791 438 H HA -0.181 4.373 4.556 -0.003 0.000 0.302 438 H C 1.104 176.462 175.328 0.049 0.000 1.198 438 H CA 1.039 57.107 56.048 0.034 0.000 1.145 438 H CB -1.380 28.425 29.762 0.072 0.000 1.385 438 H HN 2.338 nan 8.280 nan 0.000 0.409 439 G N -0.922 107.958 108.800 0.133 0.000 2.256 439 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.272 439 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.272 439 G C 1.147 176.097 174.900 0.083 0.000 1.076 439 G CA 1.062 46.213 45.100 0.085 0.000 0.882 439 G HN 1.607 nan 8.290 nan 0.000 0.497 440 G N -1.002 107.844 108.800 0.077 0.000 2.245 440 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.264 440 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.264 440 G C 1.161 176.104 174.900 0.072 0.000 0.985 440 G CA 1.226 46.355 45.100 0.048 0.000 0.625 440 G HN 1.068 nan 8.290 nan 0.000 0.536 441 R N -0.823 119.768 120.500 0.151 0.000 2.276 441 R HA 0.333 4.671 4.340 -0.003 0.000 0.203 441 R C 0.930 177.394 176.300 0.273 0.000 1.017 441 R CA 0.912 57.153 56.100 0.236 0.000 1.010 441 R CB 0.213 30.662 30.300 0.249 0.000 0.900 441 R HN 0.443 nan 8.270 nan 0.000 0.469 442 C N 1.097 120.501 119.300 0.173 0.000 2.455 442 C HA 0.424 4.882 4.460 -0.003 0.000 0.321 442 C C -0.506 174.527 174.990 0.071 0.000 1.102 442 C CA -0.795 58.280 59.018 0.094 0.000 1.413 442 C CB 0.109 27.767 27.740 -0.136 0.000 1.952 442 C HN 0.012 nan 8.230 nan 0.000 0.428 443 V N 6.094 126.124 119.914 0.193 0.000 2.407 443 V HA 0.447 4.565 4.120 -0.003 0.000 0.278 443 V C 0.696 176.885 176.094 0.159 0.000 1.037 443 V CA 0.179 62.614 62.300 0.224 0.000 0.900 443 V CB 1.844 33.908 31.823 0.402 0.000 0.983 443 V HN 0.878 nan 8.190 nan 0.000 0.459 444 T N 4.591 119.210 114.554 0.108 0.000 2.829 444 T HA 0.560 4.908 4.350 -0.003 0.000 0.282 444 T C -0.623 174.179 174.700 0.169 0.000 0.990 444 T CA -0.271 61.875 62.100 0.077 0.000 1.028 444 T CB 1.667 70.520 68.868 -0.025 0.000 0.951 444 T HN 0.491 nan 8.240 nan 0.000 0.460 445 V N 4.756 124.778 119.914 0.180 0.000 2.577 445 V HA 0.776 4.894 4.120 -0.003 0.000 0.303 445 V C -1.839 174.402 176.094 0.245 0.000 1.042 445 V CA -0.852 61.592 62.300 0.240 0.000 0.872 445 V CB 1.432 33.399 31.823 0.240 0.000 0.998 445 V HN 0.832 nan 8.190 nan 0.000 0.423 446 F N 4.249 124.237 119.950 0.063 0.000 2.556 446 F HA 0.656 5.181 4.527 -0.003 0.000 0.314 446 F C 0.615 176.446 175.800 0.052 0.000 1.106 446 F CA -0.017 57.998 58.000 0.025 0.000 0.911 446 F CB 2.833 41.804 39.000 -0.049 0.000 1.190 446 F HN 0.407 nan 8.300 nan 0.000 0.448 447 S N 3.546 119.042 115.700 -0.338 0.000 2.846 447 S HA 0.437 4.905 4.470 -0.003 0.000 0.249 447 S C -0.193 174.348 174.600 -0.098 0.000 1.028 447 S CA 0.021 58.190 58.200 -0.052 0.000 1.043 447 S CB 0.591 63.885 63.200 0.156 0.000 0.990 447 S HN 0.669 nan 8.310 nan 0.000 0.564 448 A N 3.687 126.292 122.820 -0.357 0.000 2.399 448 A HA 0.665 4.983 4.320 -0.003 0.000 0.327 448 A C -2.908 174.759 177.584 0.139 0.000 1.367 448 A CA -1.796 50.202 52.037 -0.065 0.000 0.842 448 A CB 0.427 19.403 19.000 -0.040 0.000 1.142 448 A HN 0.095 nan 8.150 nan 0.000 0.495 449 P HA 0.105 nan 4.420 nan 0.000 0.274 449 P C 0.057 177.445 177.300 0.147 0.000 1.237 449 P CA -0.258 62.864 63.100 0.037 0.000 0.793 449 P CB 0.350 31.998 31.700 -0.086 0.000 0.977 450 N N 0.386 119.164 118.700 0.130 0.000 2.696 450 N HA -0.281 4.457 4.740 -0.003 0.000 0.271 450 N C -0.890 174.732 175.510 0.186 0.000 0.997 450 N CA 0.431 53.565 53.050 0.140 0.000 0.801 450 N CB -1.792 36.763 38.487 0.114 0.000 0.913 450 N HN 0.406 nan 8.380 nan 0.000 0.557 451 Y N 1.785 122.155 120.300 0.117 0.000 2.811 451 Y HA 0.024 4.572 4.550 -0.003 0.000 0.334 451 Y C 1.467 177.410 175.900 0.072 0.000 1.247 451 Y CA 0.464 58.646 58.100 0.137 0.000 1.526 451 Y CB 0.116 38.702 38.460 0.210 0.000 1.284 451 Y HN 0.504 nan 8.280 nan 0.000 0.586 452 C N 6.027 125.000 119.300 -0.546 0.000 4.184 452 C HA -0.296 4.163 4.460 -0.003 0.000 0.295 452 C C 0.955 175.859 174.990 -0.143 0.000 1.477 452 C CA 0.835 59.586 59.018 -0.445 0.000 2.037 452 C CB -2.487 24.850 27.740 -0.671 0.000 1.282 452 C HN 1.081 nan 8.230 nan 0.000 0.783 453 D N -2.611 117.781 120.400 -0.013 0.000 3.006 453 D HA -0.260 4.378 4.640 -0.003 0.000 0.208 453 D C 1.050 177.372 176.300 0.037 0.000 1.116 453 D CA 2.111 56.154 54.000 0.073 0.000 0.998 453 D CB -0.777 40.099 40.800 0.125 0.000 1.124 453 D HN 0.811 nan 8.370 nan 0.000 0.413 454 Q N -1.345 118.455 119.800 -0.000 0.000 2.499 454 Q HA 0.204 4.543 4.340 -0.003 0.000 0.213 454 Q C 2.228 178.244 176.000 0.026 0.000 0.929 454 Q CA -0.064 55.742 55.803 0.004 0.000 0.904 454 Q CB 0.043 28.769 28.738 -0.021 0.000 1.052 454 Q HN 0.075 nan 8.270 nan 0.000 0.589 455 M N -0.113 119.519 119.600 0.053 0.000 2.252 455 M HA -0.165 4.313 4.480 -0.003 0.000 0.257 455 M C 1.401 177.726 176.300 0.042 0.000 1.077 455 M CA 1.956 57.298 55.300 0.071 0.000 1.066 455 M CB -1.308 31.388 32.600 0.161 0.000 1.380 455 M HN 0.618 nan 8.290 nan 0.000 0.412 456 G N 1.527 110.358 108.800 0.051 0.000 2.205 456 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.269 456 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.269 456 G C 0.274 175.188 174.900 0.023 0.000 0.977 456 G CA 0.724 45.844 45.100 0.034 0.000 0.652 456 G HN 0.710 nan 8.290 nan 0.000 0.539 457 N N 0.297 119.014 118.700 0.029 0.000 2.453 457 N HA 0.207 4.945 4.740 -0.003 0.000 0.253 457 N C 0.244 175.755 175.510 0.001 0.000 1.252 457 N CA 0.202 53.252 53.050 -0.000 0.000 0.917 457 N CB 0.902 39.383 38.487 -0.011 0.000 1.117 457 N HN 0.419 nan 8.380 nan 0.000 0.442 458 K N 0.171 120.552 120.400 -0.033 0.000 2.120 458 K HA 0.471 4.789 4.320 -0.003 0.000 0.245 458 K C -0.061 176.473 176.600 -0.110 0.000 1.024 458 K CA -0.662 55.582 56.287 -0.072 0.000 0.906 458 K CB 0.799 33.267 32.500 -0.053 0.000 1.051 458 K HN 0.753 nan 8.250 nan 0.000 0.491 459 A N 0.493 123.102 122.820 -0.352 0.000 2.312 459 A HA 0.698 5.016 4.320 -0.003 0.000 0.310 459 A C -0.723 176.634 177.584 -0.379 0.000 1.139 459 A CA -0.433 51.319 52.037 -0.475 0.000 0.886 459 A CB 1.379 19.736 19.000 -1.072 0.000 1.350 459 A HN 0.678 nan 8.150 nan 0.000 0.479 460 S N -1.491 114.167 115.700 -0.069 0.000 2.565 460 S HA 0.735 5.203 4.470 -0.003 0.000 0.269 460 S C -1.160 173.663 174.600 0.372 0.000 1.153 460 S CA -0.528 57.788 58.200 0.194 0.000 0.835 460 S CB 0.763 64.083 63.200 0.200 0.000 1.122 460 S HN 1.672 nan 8.310 nan 0.000 0.462 461 Y N -0.141 120.345 120.300 0.310 0.000 2.633 461 Y HA 0.880 5.429 4.550 -0.003 0.000 0.339 461 Y C -0.879 174.994 175.900 -0.045 0.000 1.045 461 Y CA -1.596 56.533 58.100 0.048 0.000 1.098 461 Y CB 0.981 39.358 38.460 -0.138 0.000 1.296 461 Y HN 0.691 nan 8.280 nan 0.000 0.494 462 I N 2.057 122.619 120.570 -0.014 0.000 2.418 462 I HA 0.287 4.456 4.170 -0.003 0.000 0.287 462 I C -1.072 174.874 176.117 -0.285 0.000 1.008 462 I CA -0.677 60.520 61.300 -0.172 0.000 1.104 462 I CB 1.380 39.280 38.000 -0.166 0.000 1.264 462 I HN 0.711 nan 8.210 nan 0.000 0.438 463 H N 6.075 125.093 119.070 -0.087 0.000 2.527 463 H HA 0.584 5.138 4.556 -0.003 0.000 0.321 463 H C -0.594 174.674 175.328 -0.100 0.000 1.087 463 H CA -0.176 55.808 56.048 -0.106 0.000 1.337 463 H CB 1.161 30.865 29.762 -0.097 0.000 1.440 463 H HN 0.344 nan 8.280 nan 0.000 0.490 464 L N 2.913 124.156 121.223 0.034 0.000 2.301 464 L HA 0.525 4.863 4.340 -0.003 0.000 0.264 464 L C -0.611 176.272 176.870 0.023 0.000 1.016 464 L CA -0.961 53.889 54.840 0.016 0.000 0.821 464 L CB 1.881 43.940 42.059 -0.001 0.000 1.346 464 L HN 0.698 nan 8.230 nan 0.000 0.429 465 Q N -0.361 119.450 119.800 0.018 0.000 2.426 465 Q HA 0.273 4.612 4.340 -0.003 0.000 0.278 465 Q C 0.187 176.195 176.000 0.014 0.000 1.007 465 Q CA -0.455 55.355 55.803 0.012 0.000 0.850 465 Q CB 1.672 30.414 28.738 0.005 0.000 1.427 465 Q HN 0.684 nan 8.270 nan 0.000 0.391 466 G N 1.413 110.220 108.800 0.011 0.000 2.485 466 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.221 466 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.221 466 G C 1.203 176.111 174.900 0.013 0.000 1.115 466 G CA 1.617 46.724 45.100 0.012 0.000 0.751 466 G HN 0.742 nan 8.290 nan 0.000 0.567 467 S N -0.203 115.503 115.700 0.010 0.000 2.327 467 S HA 0.012 4.480 4.470 -0.003 0.000 0.213 467 S C 0.805 175.413 174.600 0.012 0.000 1.032 467 S CA 0.915 59.121 58.200 0.009 0.000 0.960 467 S CB -0.020 63.182 63.200 0.004 0.000 0.900 467 S HN 0.198 nan 8.310 nan 0.000 0.469 468 D N 0.398 120.804 120.400 0.010 0.000 2.472 468 D HA 0.386 5.024 4.640 -0.003 0.000 0.234 468 D C 0.188 176.502 176.300 0.022 0.000 1.088 468 D CA -0.277 53.730 54.000 0.012 0.000 0.882 468 D CB 0.409 41.209 40.800 0.000 0.000 1.037 468 D HN 0.250 nan 8.370 nan 0.000 0.520 469 L N 2.529 123.779 121.223 0.046 0.000 2.675 469 L HA 0.128 4.466 4.340 -0.003 0.000 0.238 469 L C 1.110 178.055 176.870 0.125 0.000 1.155 469 L CA 0.297 55.190 54.840 0.089 0.000 0.881 469 L CB -0.246 41.883 42.059 0.117 0.000 1.008 469 L HN 0.183 nan 8.230 nan 0.000 0.443 470 R N 1.449 121.965 120.500 0.026 0.000 2.438 470 R HA 0.194 4.532 4.340 -0.003 0.000 0.287 470 R C -2.148 174.083 176.300 -0.115 0.000 1.077 470 R CA -1.731 54.329 56.100 -0.067 0.000 1.034 470 R CB 0.280 30.532 30.300 -0.081 0.000 0.993 470 R HN -0.115 nan 8.270 nan 0.000 0.459 471 P HA 0.024 nan 4.420 nan 0.000 0.276 471 P C -1.203 175.690 177.300 -0.678 0.000 1.235 471 P CA -0.021 62.798 63.100 -0.467 0.000 0.772 471 P CB 0.749 32.069 31.700 -0.633 0.000 0.871 472 Q N 2.499 121.990 119.800 -0.515 0.000 2.347 472 Q HA 0.414 4.753 4.340 -0.003 0.000 0.262 472 Q C -0.745 174.993 176.000 -0.438 0.000 0.980 472 Q CA -0.437 55.142 55.803 -0.373 0.000 0.867 472 Q CB 0.815 29.557 28.738 0.005 0.000 1.242 472 Q HN 0.380 nan 8.270 nan 0.000 0.453 473 F N 1.744 121.543 119.950 -0.253 0.000 2.404 473 F HA 0.296 4.821 4.527 -0.003 0.000 0.345 473 F C 0.093 175.690 175.800 -0.338 0.000 1.110 473 F CA -0.613 57.175 58.000 -0.353 0.000 1.130 473 F CB 0.762 39.206 39.000 -0.926 0.000 1.129 473 F HN 0.471 nan 8.300 nan 0.000 0.500 474 H N 1.402 120.339 119.070 -0.220 0.000 2.589 474 H HA 0.389 4.943 4.556 -0.003 0.000 0.335 474 H C -0.657 174.526 175.328 -0.241 0.000 1.019 474 H CA -0.794 55.065 56.048 -0.314 0.000 1.213 474 H CB 1.118 30.496 29.762 -0.640 0.000 1.472 474 H HN 0.587 nan 8.280 nan 0.000 0.508 475 Q N 2.206 122.040 119.800 0.058 0.000 2.212 475 Q HA 0.605 4.943 4.340 -0.003 0.000 0.238 475 Q C -0.916 175.274 176.000 0.318 0.000 0.955 475 Q CA -0.893 54.992 55.803 0.138 0.000 0.906 475 Q CB 1.867 30.658 28.738 0.089 0.000 1.215 475 Q HN 0.607 nan 8.270 nan 0.000 0.478 476 F N -2.922 117.065 119.950 0.062 0.000 2.725 476 F HA 0.522 5.048 4.527 -0.003 0.000 0.309 476 F C -1.067 174.796 175.800 0.105 0.000 1.132 476 F CA -1.108 56.949 58.000 0.095 0.000 0.957 476 F CB 0.552 39.636 39.000 0.139 0.000 1.286 476 F HN 0.478 nan 8.300 nan 0.000 0.440 477 T N -0.105 114.559 114.554 0.184 0.000 2.948 477 T HA 0.867 5.215 4.350 -0.003 0.000 0.285 477 T C 0.015 174.822 174.700 0.179 0.000 1.019 477 T CA -0.499 61.657 62.100 0.093 0.000 1.013 477 T CB 1.492 70.411 68.868 0.084 0.000 1.117 477 T HN 1.282 nan 8.240 nan 0.000 0.533 478 A N 1.077 123.982 122.820 0.141 0.000 2.477 478 A HA 0.568 4.886 4.320 -0.003 0.000 0.246 478 A C 0.735 178.424 177.584 0.176 0.000 1.078 478 A CA -0.540 51.607 52.037 0.183 0.000 0.770 478 A CB -0.514 18.592 19.000 0.176 0.000 1.011 478 A HN 1.324 nan 8.150 nan 0.000 0.494 479 V N 0.463 120.492 119.914 0.193 0.000 3.234 479 V HA 0.680 4.798 4.120 -0.003 0.000 0.317 479 V C -2.424 173.751 176.094 0.136 0.000 1.081 479 V CA -2.148 60.239 62.300 0.145 0.000 1.037 479 V CB 0.051 31.953 31.823 0.132 0.000 1.148 479 V HN 0.733 nan 8.190 nan 0.000 0.453 480 P HA 0.465 nan 4.420 nan 0.000 0.272 480 P C -1.279 175.953 177.300 -0.114 0.000 1.230 480 P CA 0.377 63.440 63.100 -0.062 0.000 0.788 480 P CB 0.122 31.768 31.700 -0.089 0.000 0.949 481 H N -2.159 116.766 119.070 -0.242 0.000 3.079 481 H HA 0.512 5.066 4.556 -0.003 0.000 0.356 481 H C -2.847 172.323 175.328 -0.263 0.000 1.221 481 H CA -2.325 53.396 56.048 -0.545 0.000 1.185 481 H CB -0.578 28.942 29.762 -0.403 0.000 1.882 481 H HN 0.120 nan 8.280 nan 0.000 0.543 482 P HA -0.074 nan 4.420 nan 0.000 0.264 482 P C -0.218 177.212 177.300 0.216 0.000 1.173 482 P CA 0.237 63.371 63.100 0.057 0.000 0.761 482 P CB 0.465 32.278 31.700 0.188 0.000 0.794 483 N N 2.502 121.253 118.700 0.084 0.000 2.744 483 N HA 0.128 4.866 4.740 -0.003 0.000 0.290 483 N C -0.913 174.652 175.510 0.090 0.000 1.206 483 N CA 0.047 53.136 53.050 0.064 0.000 1.119 483 N CB -0.481 38.007 38.487 0.002 0.000 1.449 483 N HN 0.033 nan 8.380 nan 0.000 0.514 484 V N 1.934 121.938 119.914 0.150 0.000 2.667 484 V HA 0.373 4.491 4.120 -0.003 0.000 0.308 484 V C 0.446 176.542 176.094 0.003 0.000 1.048 484 V CA -1.146 61.163 62.300 0.015 0.000 0.928 484 V CB 1.867 33.620 31.823 -0.118 0.000 1.004 484 V HN 0.286 nan 8.190 nan 0.000 0.444 485 K N 2.966 123.327 120.400 -0.065 0.000 2.298 485 K HA 0.327 4.646 4.320 -0.003 0.000 0.280 485 K C -2.598 173.957 176.600 -0.076 0.000 1.032 485 K CA -1.551 54.705 56.287 -0.052 0.000 0.958 485 K CB 0.742 33.201 32.500 -0.069 0.000 0.978 485 K HN 0.375 nan 8.250 nan 0.000 0.472 486 P HA -0.040 nan 4.420 nan 0.000 0.260 486 P C -0.125 177.145 177.300 -0.049 0.000 1.185 486 P CA 0.656 63.717 63.100 -0.066 0.000 0.763 486 P CB 0.274 31.921 31.700 -0.089 0.000 0.776 487 M N 1.502 121.094 119.600 -0.014 0.000 2.879 487 M HA -0.258 4.220 4.480 -0.003 0.000 0.210 487 M C 0.604 176.895 176.300 -0.016 0.000 0.550 487 M CA 0.568 55.894 55.300 0.042 0.000 0.732 487 M CB -1.539 31.099 32.600 0.064 0.000 2.662 487 M HN 0.396 nan 8.290 nan 0.000 0.516 488 A N -0.815 121.926 122.820 -0.132 0.000 2.215 488 A HA 0.131 4.449 4.320 -0.003 0.000 0.208 488 A C 0.583 177.821 177.584 -0.577 0.000 1.296 488 A CA 0.937 52.775 52.037 -0.331 0.000 0.918 488 A CB -0.667 18.077 19.000 -0.427 0.000 0.806 488 A HN 0.733 nan 8.150 nan 0.000 0.490 489 Y N -2.465 117.812 120.300 -0.039 0.000 2.666 489 Y HA 0.452 5.000 4.550 -0.003 0.000 0.260 489 Y C 1.273 177.158 175.900 -0.024 0.000 1.089 489 Y CA -0.275 57.802 58.100 -0.038 0.000 1.246 489 Y CB -0.153 38.278 38.460 -0.048 0.000 1.353 489 Y HN 0.319 nan 8.280 nan 0.000 0.558 490 A N 0.000 122.881 122.820 0.102 0.000 2.254 490 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 490 A CA 0.000 52.078 52.037 0.068 0.000 0.836 490 A CB 0.000 19.052 19.000 0.087 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486