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 1u2z_1_C DATA FIRST_RESID 176 DATA SEQUENCE SSTFVDWNGP CLRLQYPLFD IEYLRSHEIY SGTPIQSISL RTXXXXXXXX DATA SEQUENCE XXXXXXXXXT TAKLQSILFS NYMEEYKVDF KRSTAIYNPM SEIGKLIEYS DATA SEQUENCE CLVFLPSPYA EQLKETILPD LNASFDNSDT KGFVNAINLY NKMIREIPRQ DATA SEQUENCE RIIDHLETID KIPRSFIHDF LHIVYTRSIH PQANKLKHYK AFSNYVYGEL DATA SEQUENCE LPNFLSDVYQ QCQLKKGDTF MDLGSGVGNC VVQAALECGC ALSFGCEIMD DATA SEQUENCE DASDLTILQY EELKKRCKLY GMRLNNVEFS LKKSFVDNNR VAELIPQCDV DATA SEQUENCE ILVNNFLFDE DLNKKVEKIL QTAKVGCKII SLKSLRSLTY QINFYNVENI DATA SEQUENCE FNRLKVQRYD LKEDSVSWTH SGGEYYISTV MEDVDESLFS PAARXXXXRX DATA SEQUENCE TPVKYTR 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 176 S HA 0.000 nan 4.470 nan 0.000 0.327 176 S C 0.000 174.580 174.600 -0.034 0.000 1.055 176 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 176 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 177 S N 0.771 116.442 115.700 -0.048 0.000 2.722 177 S HA 0.946 5.449 4.470 0.056 0.000 0.292 177 S C -0.095 174.443 174.600 -0.103 0.000 1.135 177 S CA -0.201 57.961 58.200 -0.062 0.000 1.003 177 S CB 1.318 64.467 63.200 -0.085 0.000 1.067 177 S HN 1.912 nan 8.310 nan 0.000 0.546 178 T N -1.637 112.881 114.554 -0.060 0.000 2.912 178 T HA 0.563 4.947 4.350 0.056 0.000 0.299 178 T C 0.025 174.736 174.700 0.018 0.000 1.052 178 T CA -0.786 61.306 62.100 -0.013 0.000 0.996 178 T CB 0.613 69.571 68.868 0.149 0.000 1.070 178 T HN 0.385 nan 8.240 nan 0.000 0.465 179 F N 1.423 121.443 119.950 0.116 0.000 2.171 179 F HA 0.161 4.720 4.527 0.054 0.000 0.300 179 F C 1.260 177.124 175.800 0.107 0.000 1.090 179 F CA 0.602 58.636 58.000 0.057 0.000 1.293 179 F CB 0.060 39.017 39.000 -0.072 0.000 1.013 179 F HN 0.335 nan 8.300 nan 0.000 0.486 180 V N -0.558 119.457 119.914 0.169 0.000 2.919 180 V HA 0.193 4.347 4.120 0.056 0.000 0.316 180 V C -0.767 175.154 176.094 -0.287 0.000 1.077 180 V CA -1.175 61.008 62.300 -0.194 0.000 0.977 180 V CB 1.946 33.466 31.823 -0.505 0.000 1.039 180 V HN -0.192 nan 8.190 nan 0.000 0.441 181 D N 1.344 121.298 120.400 -0.742 0.000 2.365 181 D HA 0.137 4.811 4.640 0.056 0.000 0.237 181 D C 0.139 176.328 176.300 -0.185 0.000 1.190 181 D CA -0.198 53.495 54.000 -0.512 0.000 0.867 181 D CB 0.752 41.111 40.800 -0.735 0.000 1.050 181 D HN 0.475 nan 8.370 nan 0.000 0.491 182 W N 2.701 123.920 121.300 -0.136 0.000 2.961 182 W HA 0.099 4.798 4.660 0.065 0.000 0.240 182 W C 0.920 177.411 176.519 -0.046 0.000 1.305 182 W CA -0.166 57.136 57.345 -0.072 0.000 1.465 182 W CB 0.082 29.517 29.460 -0.042 0.000 1.135 182 W HN 0.392 nan 8.180 nan 0.000 0.688 183 N N -0.777 117.991 118.700 0.114 0.000 2.238 183 N HA 0.125 4.899 4.740 0.056 0.000 0.235 183 N C 0.703 176.227 175.510 0.022 0.000 1.209 183 N CA 0.141 53.235 53.050 0.074 0.000 0.879 183 N CB 0.556 39.096 38.487 0.088 0.000 1.136 183 N HN -0.031 nan 8.380 nan 0.000 0.517 184 G N 1.510 110.293 108.800 -0.029 0.000 2.616 184 G HA2 0.393 4.387 3.960 0.056 0.000 0.268 184 G HA3 0.393 4.387 3.960 0.056 0.000 0.268 184 G C -2.337 172.544 174.900 -0.032 0.000 1.213 184 G CA -0.546 44.529 45.100 -0.042 0.000 0.926 184 G HN -0.036 nan 8.290 nan 0.000 0.523 185 P HA 0.299 nan 4.420 nan 0.000 0.271 185 P C -0.568 176.703 177.300 -0.049 0.000 1.218 185 P CA -0.283 62.800 63.100 -0.029 0.000 0.780 185 P CB 0.804 32.490 31.700 -0.022 0.000 0.901 186 C N 2.618 121.892 119.300 -0.042 0.000 2.391 186 C HA 0.585 5.079 4.460 0.056 0.000 0.339 186 C C -0.076 174.883 174.990 -0.052 0.000 1.205 186 C CA -0.311 58.675 59.018 -0.052 0.000 1.937 186 C CB 0.596 28.309 27.740 -0.046 0.000 2.341 186 C HN 0.541 nan 8.230 nan 0.000 0.516 187 L N 3.842 125.029 121.223 -0.061 0.000 2.282 187 L HA 0.540 4.914 4.340 0.056 0.000 0.288 187 L C 0.076 176.915 176.870 -0.051 0.000 1.033 187 L CA 0.102 54.911 54.840 -0.052 0.000 0.807 187 L CB 0.435 42.460 42.059 -0.058 0.000 1.209 187 L HN 0.596 nan 8.230 nan 0.000 0.423 188 R N 5.514 125.992 120.500 -0.037 0.000 2.267 188 R HA 0.370 4.744 4.340 0.056 0.000 0.319 188 R C -0.852 175.421 176.300 -0.045 0.000 1.067 188 R CA -0.512 55.564 56.100 -0.041 0.000 0.936 188 R CB 0.500 30.784 30.300 -0.027 0.000 1.006 188 R HN 0.660 nan 8.270 nan 0.000 0.452 189 L N 4.761 125.938 121.223 -0.078 0.000 2.456 189 L HA 0.008 4.381 4.340 0.056 0.000 0.277 189 L C 1.402 178.229 176.870 -0.072 0.000 1.124 189 L CA 0.292 55.059 54.840 -0.120 0.000 0.880 189 L CB 0.601 42.542 42.059 -0.196 0.000 1.192 189 L HN 0.666 nan 8.230 nan 0.000 0.463 190 Q N 4.062 123.864 119.800 0.003 0.000 2.220 190 Q HA 0.148 4.521 4.340 0.056 0.000 0.205 190 Q C -0.502 175.577 176.000 0.132 0.000 0.865 190 Q CA -0.234 55.601 55.803 0.054 0.000 0.960 190 Q CB 0.324 29.103 28.738 0.069 0.000 1.097 190 Q HN 0.638 nan 8.270 nan 0.000 0.493 191 Y N -3.594 116.677 120.300 -0.049 0.000 2.656 191 Y HA 0.632 5.162 4.550 -0.033 0.000 0.334 191 Y C -3.109 172.759 175.900 -0.053 0.000 1.179 191 Y CA -2.950 55.121 58.100 -0.048 0.000 1.050 191 Y CB 0.466 38.893 38.460 -0.056 0.000 1.308 191 Y HN -0.222 nan 8.280 nan 0.000 0.456 192 P HA 0.085 nan 4.420 nan 0.000 0.252 192 P C 0.611 177.713 177.300 -0.330 0.000 1.694 192 P CA 0.105 63.120 63.100 -0.141 0.000 1.163 192 P CB 0.281 31.996 31.700 0.026 0.000 1.934 193 L N 2.490 123.267 121.223 -0.743 0.000 2.012 193 L HA -0.020 4.353 4.340 0.056 0.000 0.210 193 L C 0.450 176.982 176.870 -0.564 0.000 1.073 193 L CA 1.724 56.072 54.840 -0.820 0.000 0.748 193 L CB -0.530 40.925 42.059 -1.006 0.000 0.891 193 L HN 0.015 nan 8.230 nan 0.000 0.431 194 F N 0.596 120.431 119.950 -0.192 0.000 2.411 194 F HA 0.204 4.769 4.527 0.063 0.000 0.355 194 F C 0.562 176.345 175.800 -0.029 0.000 1.117 194 F CA -0.767 57.176 58.000 -0.095 0.000 1.139 194 F CB 0.275 39.189 39.000 -0.143 0.000 1.120 194 F HN -0.081 nan 8.300 nan 0.000 0.493 195 D N 5.013 125.522 120.400 0.182 0.000 2.470 195 D HA 0.069 4.743 4.640 0.056 0.000 0.226 195 D C 1.360 177.784 176.300 0.206 0.000 1.196 195 D CA 0.107 54.209 54.000 0.170 0.000 0.979 195 D CB 0.360 41.256 40.800 0.160 0.000 1.059 195 D HN 0.284 nan 8.370 nan 0.000 0.515 196 I N 2.697 123.353 120.570 0.144 0.000 2.127 196 I HA -0.269 3.934 4.170 0.056 0.000 0.241 196 I C 2.026 178.214 176.117 0.118 0.000 1.075 196 I CA 1.167 62.532 61.300 0.107 0.000 1.334 196 I CB -0.965 37.070 38.000 0.059 0.000 1.040 196 I HN 0.310 nan 8.210 nan 0.000 0.405 197 E N 0.235 120.510 120.200 0.125 0.000 2.070 197 E HA -0.276 4.108 4.350 0.056 0.000 0.197 197 E C 2.161 178.874 176.600 0.187 0.000 1.004 197 E CA 1.568 58.048 56.400 0.132 0.000 0.805 197 E CB -0.743 29.033 29.700 0.128 0.000 0.744 197 E HN 0.519 nan 8.360 nan 0.000 0.451 198 Y N 0.933 121.293 120.300 0.100 0.000 2.053 198 Y HA -0.249 4.335 4.550 0.057 0.000 0.277 198 Y C 1.923 177.932 175.900 0.182 0.000 1.159 198 Y CA 1.744 59.901 58.100 0.095 0.000 1.125 198 Y CB -0.458 38.001 38.460 -0.003 0.000 0.969 198 Y HN -0.001 nan 8.280 nan 0.000 0.492 199 L N -0.209 121.083 121.223 0.115 0.000 2.042 199 L HA -0.273 4.101 4.340 0.056 0.000 0.210 199 L C 2.545 179.401 176.870 -0.023 0.000 1.076 199 L CA 1.795 56.641 54.840 0.008 0.000 0.749 199 L CB -0.558 41.535 42.059 0.056 0.000 0.893 199 L HN 0.175 nan 8.230 nan 0.000 0.432 200 R N -0.340 120.171 120.500 0.019 0.000 2.237 200 R HA -0.078 4.295 4.340 0.056 0.000 0.219 200 R C 2.164 178.469 176.300 0.008 0.000 1.080 200 R CA 1.306 57.410 56.100 0.006 0.000 0.995 200 R CB -0.094 30.216 30.300 0.018 0.000 0.875 200 R HN 0.463 nan 8.270 nan 0.000 0.462 201 S N -1.222 114.504 115.700 0.044 0.000 2.524 201 S HA 0.095 4.599 4.470 0.056 0.000 0.215 201 S C 0.280 174.787 174.600 -0.155 0.000 0.986 201 S CA -0.390 57.812 58.200 0.004 0.000 0.911 201 S CB 0.232 63.481 63.200 0.082 0.000 0.805 201 S HN 0.237 nan 8.310 nan 0.000 0.501 202 H N 1.052 120.003 119.070 -0.198 0.000 2.906 202 H HA 0.362 4.953 4.556 0.058 0.000 0.324 202 H C -0.393 174.966 175.328 0.052 0.000 0.973 202 H CA -0.335 55.630 56.048 -0.139 0.000 1.321 202 H CB 1.517 31.025 29.762 -0.423 0.000 1.535 202 H HN 0.368 nan 8.280 nan 0.000 0.518 203 E N 2.479 122.780 120.200 0.168 0.000 2.431 203 E HA 0.177 4.560 4.350 0.056 0.000 0.200 203 E C 0.151 176.978 176.600 0.378 0.000 0.995 203 E CA 0.282 56.786 56.400 0.174 0.000 0.915 203 E CB 1.225 30.960 29.700 0.059 0.000 0.930 203 E HN 0.455 nan 8.360 nan 0.000 0.496 204 I N 0.703 121.476 120.570 0.337 0.000 2.493 204 I HA 0.257 4.461 4.170 0.056 0.000 0.298 204 I C -0.957 175.260 176.117 0.166 0.000 0.998 204 I CA -1.206 60.264 61.300 0.283 0.000 1.137 204 I CB 1.183 39.260 38.000 0.129 0.000 1.310 204 I HN -0.082 nan 8.210 nan 0.000 0.445 205 Y N 4.318 124.559 120.300 -0.098 0.000 2.328 205 Y HA 0.357 4.940 4.550 0.055 0.000 0.337 205 Y C 0.577 176.397 175.900 -0.133 0.000 0.966 205 Y CA -0.500 57.355 58.100 -0.408 0.000 1.136 205 Y CB 1.644 39.650 38.460 -0.757 0.000 1.170 205 Y HN 0.602 nan 8.280 nan 0.000 0.470 206 S N 2.405 117.707 115.700 -0.663 0.000 2.730 206 S HA 0.365 4.869 4.470 0.056 0.000 0.244 206 S C 0.736 175.033 174.600 -0.505 0.000 1.022 206 S CA -0.111 57.852 58.200 -0.395 0.000 1.014 206 S CB -0.072 63.015 63.200 -0.189 0.000 0.963 206 S HN 0.877 nan 8.310 nan 0.000 0.540 207 G N 1.879 110.028 108.800 -1.084 0.000 2.716 207 G HA2 0.394 4.387 3.960 0.056 0.000 0.251 207 G HA3 0.394 4.387 3.960 0.056 0.000 0.251 207 G C 0.176 175.001 174.900 -0.125 0.000 1.224 207 G CA 0.284 45.047 45.100 -0.563 0.000 0.891 207 G HN 0.606 nan 8.290 nan 0.000 0.561 208 T N -0.957 113.591 114.554 -0.010 0.000 3.444 208 T HA 0.520 4.903 4.350 0.056 0.000 0.265 208 T C -2.573 172.178 174.700 0.085 0.000 1.537 208 T CA -1.411 60.725 62.100 0.061 0.000 1.530 208 T CB 1.185 70.060 68.868 0.012 0.000 0.958 208 T HN 0.256 nan 8.240 nan 0.000 0.684 209 P HA 0.291 nan 4.420 nan 0.000 0.270 209 P C -0.006 177.337 177.300 0.072 0.000 1.223 209 P CA -0.622 62.543 63.100 0.108 0.000 0.785 209 P CB 0.590 32.375 31.700 0.142 0.000 0.923 210 I N 2.185 122.765 120.570 0.016 0.000 2.421 210 I HA 0.011 4.215 4.170 0.056 0.000 0.291 210 I C 0.965 177.063 176.117 -0.031 0.000 1.089 210 I CA -0.335 60.952 61.300 -0.021 0.000 1.354 210 I CB -0.001 37.962 38.000 -0.062 0.000 1.413 210 I HN 0.194 nan 8.210 nan 0.000 0.513 211 Q N 4.044 123.827 119.800 -0.029 0.000 2.361 211 Q HA -0.011 4.362 4.340 0.056 0.000 0.276 211 Q C 1.285 177.195 176.000 -0.150 0.000 1.022 211 Q CA 0.160 55.919 55.803 -0.072 0.000 0.898 211 Q CB 0.929 29.630 28.738 -0.061 0.000 1.246 211 Q HN 0.715 nan 8.270 nan 0.000 0.410 212 S N 1.911 117.446 115.700 -0.274 0.000 2.402 212 S HA -0.157 4.346 4.470 0.056 0.000 0.229 212 S C 1.592 176.102 174.600 -0.149 0.000 1.021 212 S CA 0.739 58.761 58.200 -0.297 0.000 0.974 212 S CB -0.014 62.817 63.200 -0.615 0.000 0.800 212 S HN 0.590 nan 8.310 nan 0.000 0.484 213 I N 2.484 122.969 120.570 -0.141 0.000 2.567 213 I HA -0.097 4.106 4.170 0.056 0.000 0.257 213 I C 2.137 178.241 176.117 -0.021 0.000 1.184 213 I CA 1.737 63.014 61.300 -0.037 0.000 1.451 213 I CB -0.568 37.418 38.000 -0.023 0.000 1.089 213 I HN 0.486 nan 8.210 nan 0.000 0.441 214 S N -0.450 115.219 115.700 -0.051 0.000 2.527 214 S HA 0.102 4.606 4.470 0.056 0.000 0.222 214 S C 0.994 175.565 174.600 -0.048 0.000 0.985 214 S CA -0.183 57.992 58.200 -0.043 0.000 0.921 214 S CB -0.813 62.357 63.200 -0.050 0.000 0.772 214 S HN 0.373 nan 8.310 nan 0.000 0.529 215 L N 0.492 121.674 121.223 -0.068 0.000 2.475 215 L HA 0.384 4.758 4.340 0.056 0.000 0.250 215 L C 1.867 178.735 176.870 -0.004 0.000 1.224 215 L CA -0.641 54.149 54.840 -0.084 0.000 0.821 215 L CB 0.256 42.180 42.059 -0.226 0.000 1.141 215 L HN 0.120 nan 8.230 nan 0.000 0.494 216 R N -0.693 119.810 120.500 0.006 0.000 1.970 216 R HA 0.234 4.608 4.340 0.056 0.000 0.200 216 R C -0.307 176.036 176.300 0.073 0.000 1.457 216 R CA 0.975 57.096 56.100 0.035 0.000 1.139 216 R CB -0.016 30.294 30.300 0.016 0.000 0.977 216 R HN 0.893 nan 8.270 nan 0.000 0.477 236 T N -0.576 114.049 114.554 0.117 0.000 2.900 236 T HA 0.889 5.273 4.350 0.056 0.000 0.303 236 T C -1.154 173.623 174.700 0.129 0.000 1.142 236 T CA -0.299 61.878 62.100 0.128 0.000 1.007 236 T CB 2.090 71.018 68.868 0.100 0.000 1.156 236 T HN 1.095 nan 8.240 nan 0.000 0.490 237 A N 1.853 124.764 122.820 0.152 0.000 2.539 237 A HA 0.822 5.176 4.320 0.056 0.000 0.296 237 A C -1.020 176.651 177.584 0.146 0.000 1.073 237 A CA -1.093 51.015 52.037 0.119 0.000 0.700 237 A CB 1.565 20.619 19.000 0.090 0.000 1.296 237 A HN 0.870 nan 8.150 nan 0.000 0.405 238 K N 0.503 120.963 120.400 0.099 0.000 2.164 238 K HA 0.609 4.963 4.320 0.056 0.000 0.258 238 K C -1.496 175.156 176.600 0.088 0.000 0.951 238 K CA -0.679 55.672 56.287 0.108 0.000 0.844 238 K CB 2.260 34.790 32.500 0.049 0.000 1.099 238 K HN 0.475 nan 8.250 nan 0.000 0.435 239 L N 2.399 123.699 121.223 0.128 0.000 2.296 239 L HA 0.223 4.597 4.340 0.056 0.000 0.286 239 L C -0.546 176.404 176.870 0.133 0.000 1.023 239 L CA -0.325 54.587 54.840 0.118 0.000 0.812 239 L CB 1.462 43.577 42.059 0.093 0.000 1.223 239 L HN 0.456 nan 8.230 nan 0.000 0.421 240 Q N 2.286 122.166 119.800 0.133 0.000 2.314 240 Q HA 0.187 4.561 4.340 0.056 0.000 0.258 240 Q C -0.338 175.739 176.000 0.127 0.000 0.954 240 Q CA 0.174 56.027 55.803 0.083 0.000 0.890 240 Q CB 1.551 30.283 28.738 -0.010 0.000 1.210 240 Q HN 0.729 nan 8.270 nan 0.000 0.410 241 S N 3.055 118.846 115.700 0.151 0.000 2.548 241 S HA 0.161 4.664 4.470 0.056 0.000 0.277 241 S C 1.080 175.679 174.600 -0.002 0.000 1.315 241 S CA -0.449 57.814 58.200 0.104 0.000 1.050 241 S CB 0.314 63.623 63.200 0.181 0.000 0.918 241 S HN 0.740 nan 8.310 nan 0.000 0.497 242 I N 4.188 124.715 120.570 -0.072 0.000 3.251 242 I HA 0.076 4.279 4.170 0.056 0.000 0.277 242 I C 0.955 176.986 176.117 -0.143 0.000 1.268 242 I CA 0.699 61.935 61.300 -0.107 0.000 1.449 242 I CB 0.046 37.989 38.000 -0.095 0.000 1.083 242 I HN 0.727 nan 8.210 nan 0.000 0.464 243 L N -0.991 120.116 121.223 -0.193 0.000 2.537 243 L HA 0.210 4.584 4.340 0.056 0.000 0.224 243 L C -0.399 176.066 176.870 -0.675 0.000 1.065 243 L CA 0.059 54.651 54.840 -0.413 0.000 0.860 243 L CB 0.316 42.094 42.059 -0.467 0.000 1.086 243 L HN -0.048 nan 8.230 nan 0.000 0.482 244 F N -0.312 119.620 119.950 -0.031 0.000 2.434 244 F HA 0.168 4.728 4.527 0.054 0.000 0.355 244 F C 1.422 177.254 175.800 0.053 0.000 1.115 244 F CA -0.666 57.353 58.000 0.031 0.000 1.010 244 F CB 1.524 40.563 39.000 0.066 0.000 1.234 244 F HN -0.136 nan 8.300 nan 0.000 0.439 245 S N 0.885 116.673 115.700 0.147 0.000 2.419 245 S HA -0.292 4.211 4.470 0.056 0.000 0.235 245 S C 1.413 176.089 174.600 0.127 0.000 1.019 245 S CA 1.802 60.058 58.200 0.095 0.000 0.982 245 S CB -0.748 62.479 63.200 0.045 0.000 0.789 245 S HN 0.819 nan 8.310 nan 0.000 0.490 246 N N -0.486 118.331 118.700 0.195 0.000 2.412 246 N HA 0.023 4.797 4.740 0.056 0.000 0.184 246 N C 0.098 175.731 175.510 0.205 0.000 1.101 246 N CA -0.284 52.869 53.050 0.172 0.000 0.881 246 N CB -0.274 38.318 38.487 0.175 0.000 0.969 246 N HN 0.589 nan 8.380 nan 0.000 0.459 247 Y N 1.040 121.410 120.300 0.117 0.000 2.330 247 Y HA 0.543 5.128 4.550 0.058 0.000 0.336 247 Y C -0.804 175.126 175.900 0.050 0.000 1.036 247 Y CA -0.913 57.237 58.100 0.082 0.000 1.125 247 Y CB 0.884 39.362 38.460 0.031 0.000 1.194 247 Y HN -0.085 nan 8.280 nan 0.000 0.469 248 M N 5.207 124.426 119.600 -0.636 0.000 2.433 248 M HA 0.291 4.804 4.480 0.056 0.000 0.290 248 M C -1.567 174.346 176.300 -0.645 0.000 1.173 248 M CA -0.727 54.325 55.300 -0.413 0.000 0.905 248 M CB 2.742 35.249 32.600 -0.154 0.000 1.692 248 M HN 0.660 nan 8.290 nan 0.000 0.462 249 E N 1.826 121.873 120.200 -0.256 0.000 2.210 249 E HA 0.308 4.691 4.350 0.056 0.000 0.266 249 E C -1.453 175.212 176.600 0.109 0.000 0.883 249 E CA -0.475 55.861 56.400 -0.105 0.000 0.761 249 E CB 2.040 31.813 29.700 0.122 0.000 1.156 249 E HN 0.657 nan 8.360 nan 0.000 0.412 250 E N 3.680 123.887 120.200 0.011 0.000 2.259 250 E HA 0.186 4.570 4.350 0.056 0.000 0.281 250 E C -1.431 175.204 176.600 0.058 0.000 1.027 250 E CA -0.419 56.037 56.400 0.094 0.000 0.838 250 E CB 0.603 30.320 29.700 0.030 0.000 1.066 250 E HN 0.393 nan 8.360 nan 0.000 0.401 251 Y N 2.253 122.595 120.300 0.069 0.000 2.509 251 Y HA 0.291 4.874 4.550 0.055 0.000 0.341 251 Y C 0.045 175.998 175.900 0.088 0.000 1.038 251 Y CA -0.971 57.188 58.100 0.098 0.000 1.089 251 Y CB 1.548 40.072 38.460 0.105 0.000 1.241 251 Y HN 0.376 nan 8.280 nan 0.000 0.468 252 K N 2.249 122.786 120.400 0.229 0.000 2.264 252 K HA 0.525 4.878 4.320 0.056 0.000 0.277 252 K C -1.654 175.018 176.600 0.119 0.000 1.067 252 K CA -0.326 56.048 56.287 0.146 0.000 0.900 252 K CB 0.397 32.962 32.500 0.108 0.000 1.124 252 K HN 0.524 nan 8.250 nan 0.000 0.469 253 V N 4.720 124.710 119.914 0.127 0.000 2.333 253 V HA 0.205 4.359 4.120 0.056 0.000 0.274 253 V C -0.324 175.817 176.094 0.078 0.000 1.028 253 V CA -0.545 61.810 62.300 0.092 0.000 0.851 253 V CB 1.033 33.000 31.823 0.240 0.000 1.000 253 V HN 0.764 nan 8.190 nan 0.000 0.456 254 D N 3.764 124.143 120.400 -0.034 0.000 2.323 254 D HA 0.284 4.957 4.640 0.056 0.000 0.242 254 D C 0.217 176.492 176.300 -0.041 0.000 1.347 254 D CA -0.382 53.637 54.000 0.031 0.000 0.988 254 D CB 1.189 41.997 40.800 0.014 0.000 1.314 254 D HN 0.283 nan 8.370 nan 0.000 0.564 255 F N 2.079 121.991 119.950 -0.062 0.000 2.259 255 F HA -0.040 4.521 4.527 0.056 0.000 0.298 255 F C 2.435 178.182 175.800 -0.089 0.000 1.088 255 F CA 0.456 58.386 58.000 -0.117 0.000 1.358 255 F CB 0.250 39.160 39.000 -0.150 0.000 1.040 255 F HN 0.199 nan 8.300 nan 0.000 0.505 256 K N 0.868 121.350 120.400 0.137 0.000 2.052 256 K HA -0.178 4.176 4.320 0.056 0.000 0.215 256 K C 0.848 177.465 176.600 0.029 0.000 1.053 256 K CA 1.202 57.527 56.287 0.063 0.000 0.934 256 K CB -0.776 31.755 32.500 0.052 0.000 0.717 256 K HN 0.259 nan 8.250 nan 0.000 0.450 257 R N 0.824 121.333 120.500 0.015 0.000 2.817 257 R HA -0.037 4.337 4.340 0.056 0.000 0.264 257 R C 1.650 177.942 176.300 -0.013 0.000 1.009 257 R CA 0.556 56.656 56.100 -0.000 0.000 1.133 257 R CB 0.160 30.456 30.300 -0.007 0.000 1.013 257 R HN 0.304 nan 8.270 nan 0.000 0.453 258 S N -0.654 115.041 115.700 -0.009 0.000 2.558 258 S HA -0.048 4.456 4.470 0.056 0.000 0.217 258 S C 0.408 174.998 174.600 -0.017 0.000 0.975 258 S CA 0.239 58.432 58.200 -0.012 0.000 0.912 258 S CB 0.116 63.313 63.200 -0.003 0.000 0.776 258 S HN 0.714 nan 8.310 nan 0.000 0.526 259 T N 1.419 115.961 114.554 -0.020 0.000 4.056 259 T HA -0.188 4.196 4.350 0.056 0.000 0.356 259 T C 1.163 175.866 174.700 0.005 0.000 0.757 259 T CA 0.548 62.635 62.100 -0.021 0.000 1.949 259 T CB -2.182 66.656 68.868 -0.050 0.000 1.834 259 T HN 0.869 nan 8.240 nan 0.000 0.846 260 A N 0.877 123.705 122.820 0.014 0.000 1.884 260 A HA -0.117 4.237 4.320 0.056 0.000 0.219 260 A C 2.137 179.736 177.584 0.025 0.000 1.197 260 A CA 2.283 54.332 52.037 0.020 0.000 0.637 260 A CB -0.457 18.557 19.000 0.022 0.000 0.827 260 A HN 1.070 nan 8.150 nan 0.000 0.450 261 I N -6.567 114.023 120.570 0.034 0.000 3.194 261 I HA 0.367 4.571 4.170 0.056 0.000 0.271 261 I C 0.781 176.939 176.117 0.069 0.000 1.150 261 I CA -0.030 61.281 61.300 0.018 0.000 1.440 261 I CB 0.211 38.216 38.000 0.008 0.000 1.276 261 I HN 0.200 nan 8.210 nan 0.000 0.457 262 Y N 2.259 122.535 120.300 -0.040 0.000 2.462 262 Y HA 0.497 5.080 4.550 0.055 0.000 0.346 262 Y C -1.155 174.763 175.900 0.029 0.000 0.976 262 Y CA -1.954 56.142 58.100 -0.007 0.000 1.044 262 Y CB 1.530 39.983 38.460 -0.012 0.000 1.230 262 Y HN 0.147 nan 8.280 nan 0.000 0.455 263 N N 6.969 125.349 118.700 -0.535 0.000 2.696 263 N HA 0.340 5.113 4.740 0.056 0.000 0.246 263 N C -2.417 172.658 175.510 -0.725 0.000 1.057 263 N CA -2.019 50.747 53.050 -0.473 0.000 0.867 263 N CB 1.537 39.948 38.487 -0.128 0.000 1.141 263 N HN 0.356 nan 8.380 nan 0.000 0.517 264 P HA -0.129 nan 4.420 nan 0.000 0.216 264 P C 1.094 178.366 177.300 -0.047 0.000 1.150 264 P CA 1.167 64.094 63.100 -0.288 0.000 0.837 264 P CB 0.290 32.001 31.700 0.017 0.000 0.786 265 M N -0.715 118.825 119.600 -0.100 0.000 2.065 265 M HA -0.152 4.362 4.480 0.056 0.000 0.259 265 M C 2.386 178.633 176.300 -0.087 0.000 1.071 265 M CA 1.968 57.256 55.300 -0.020 0.000 1.109 265 M CB -1.785 30.715 32.600 -0.166 0.000 1.313 265 M HN -0.153 nan 8.290 nan 0.000 0.408 266 S N -0.312 115.343 115.700 -0.075 0.000 2.372 266 S HA -0.285 4.219 4.470 0.056 0.000 0.227 266 S C 2.029 176.538 174.600 -0.152 0.000 1.044 266 S CA 2.096 60.214 58.200 -0.137 0.000 1.050 266 S CB -0.401 62.829 63.200 0.050 0.000 0.901 266 S HN 0.597 nan 8.310 nan 0.000 0.447 267 E N 0.043 120.218 120.200 -0.041 0.000 2.077 267 E HA -0.139 4.244 4.350 0.056 0.000 0.193 267 E C 2.064 178.608 176.600 -0.093 0.000 0.989 267 E CA 1.500 57.938 56.400 0.063 0.000 0.800 267 E CB -0.284 29.592 29.700 0.293 0.000 0.746 267 E HN 0.677 nan 8.360 nan 0.000 0.452 268 I N 0.844 121.262 120.570 -0.254 0.000 2.127 268 I HA -0.218 3.986 4.170 0.056 0.000 0.241 268 I C 2.603 178.404 176.117 -0.526 0.000 1.075 268 I CA 1.289 62.328 61.300 -0.434 0.000 1.334 268 I CB -0.716 37.007 38.000 -0.461 0.000 1.040 268 I HN 0.285 nan 8.210 nan 0.000 0.405 269 G N 0.803 109.088 108.800 -0.859 0.000 2.476 269 G HA2 -0.282 3.711 3.960 0.056 0.000 0.218 269 G HA3 -0.282 3.711 3.960 0.056 0.000 0.218 269 G C 1.734 176.118 174.900 -0.859 0.000 1.164 269 G CA 0.905 44.984 45.100 -1.702 0.000 0.768 269 G HN 0.314 nan 8.290 nan 0.000 0.560 270 K N -0.205 119.905 120.400 -0.483 0.000 2.032 270 K HA 0.032 4.386 4.320 0.056 0.000 0.209 270 K C 2.577 179.155 176.600 -0.037 0.000 1.048 270 K CA 1.037 57.243 56.287 -0.136 0.000 0.927 270 K CB -0.339 32.208 32.500 0.078 0.000 0.712 270 K HN 0.271 nan 8.250 nan 0.000 0.441 271 L N 0.748 121.987 121.223 0.028 0.000 2.079 271 L HA -0.205 4.168 4.340 0.056 0.000 0.210 271 L C 2.354 179.233 176.870 0.016 0.000 1.081 271 L CA 1.162 56.090 54.840 0.147 0.000 0.752 271 L CB -0.440 41.696 42.059 0.129 0.000 0.896 271 L HN 0.221 nan 8.230 nan 0.000 0.433 272 I N -0.465 119.968 120.570 -0.228 0.000 2.252 272 I HA -0.245 3.958 4.170 0.056 0.000 0.245 272 I C 2.456 178.510 176.117 -0.104 0.000 1.102 272 I CA 1.241 62.314 61.300 -0.378 0.000 1.385 272 I CB -0.254 37.352 38.000 -0.657 0.000 1.064 272 I HN 0.301 nan 8.210 nan 0.000 0.414 273 E N 0.133 120.292 120.200 -0.069 0.000 2.106 273 E HA -0.217 4.167 4.350 0.056 0.000 0.192 273 E C 2.110 178.673 176.600 -0.062 0.000 0.984 273 E CA 1.283 57.707 56.400 0.041 0.000 0.806 273 E CB -0.116 29.622 29.700 0.065 0.000 0.750 273 E HN 0.558 nan 8.360 nan 0.000 0.458 274 Y N 0.232 120.568 120.300 0.059 0.000 2.352 274 Y HA -0.173 4.414 4.550 0.061 0.000 0.292 274 Y C 2.825 178.837 175.900 0.186 0.000 1.136 274 Y CA 0.677 58.827 58.100 0.082 0.000 1.227 274 Y CB 0.076 38.681 38.460 0.242 0.000 0.991 274 Y HN 0.009 nan 8.280 nan 0.000 0.545 275 S N -0.826 115.053 115.700 0.297 0.000 2.368 275 S HA -0.199 4.305 4.470 0.056 0.000 0.225 275 S C 2.011 176.777 174.600 0.278 0.000 1.030 275 S CA 1.632 60.005 58.200 0.287 0.000 0.999 275 S CB -0.600 62.767 63.200 0.278 0.000 0.844 275 S HN 0.546 nan 8.310 nan 0.000 0.459 276 C N 0.616 120.062 119.300 0.244 0.000 2.486 276 C HA 0.255 4.748 4.460 0.056 0.000 0.279 276 C C 2.499 177.608 174.990 0.198 0.000 1.302 276 C CA 0.080 59.256 59.018 0.263 0.000 1.720 276 C CB -1.413 26.558 27.740 0.384 0.000 2.030 276 C HN 0.604 nan 8.230 nan 0.000 0.490 277 L N 1.133 122.361 121.223 0.008 0.000 2.093 277 L HA -0.078 4.296 4.340 0.056 0.000 0.208 277 L C 2.243 179.056 176.870 -0.095 0.000 1.085 277 L CA 1.910 56.575 54.840 -0.291 0.000 0.755 277 L CB 0.024 41.619 42.059 -0.773 0.000 0.904 277 L HN 0.458 nan 8.230 nan 0.000 0.435 278 V N -7.189 112.732 119.914 0.013 0.000 3.368 278 V HA 0.110 4.264 4.120 0.056 0.000 0.255 278 V C 1.669 177.723 176.094 -0.067 0.000 1.466 278 V CA -0.061 62.189 62.300 -0.084 0.000 1.095 278 V CB -0.305 31.319 31.823 -0.331 0.000 0.899 278 V HN 0.102 nan 8.190 nan 0.000 0.440 279 F N 1.342 121.282 119.950 -0.017 0.000 2.512 279 F HA 0.452 5.016 4.527 0.063 0.000 0.296 279 F C 0.884 176.670 175.800 -0.024 0.000 1.110 279 F CA 0.457 58.450 58.000 -0.012 0.000 1.446 279 F CB 0.323 39.326 39.000 0.005 0.000 1.092 279 F HN 0.100 nan 8.300 nan 0.000 0.554 280 L N 0.350 121.561 121.223 -0.021 0.000 2.334 280 L HA 0.437 4.811 4.340 0.056 0.000 0.275 280 L C -2.297 174.118 176.870 -0.759 0.000 1.036 280 L CA -2.780 51.901 54.840 -0.264 0.000 0.807 280 L CB 0.672 42.722 42.059 -0.015 0.000 1.231 280 L HN -0.265 nan 8.230 nan 0.000 0.438 281 P HA 0.234 nan 4.420 nan 0.000 0.278 281 P C -0.372 176.882 177.300 -0.078 0.000 1.258 281 P CA -0.493 62.387 63.100 -0.366 0.000 0.811 281 P CB 0.702 32.392 31.700 -0.016 0.000 1.063 282 S N 1.471 117.141 115.700 -0.050 0.000 2.568 282 S HA 0.118 4.621 4.470 0.056 0.000 0.282 282 S C -1.565 172.967 174.600 -0.113 0.000 1.338 282 S CA -0.474 57.696 58.200 -0.050 0.000 1.045 282 S CB -0.337 62.839 63.200 -0.041 0.000 0.873 282 S HN 0.329 nan 8.310 nan 0.000 0.516 283 P HA 0.194 nan 4.420 nan 0.000 0.260 283 P C 0.306 177.472 177.300 -0.223 0.000 1.222 283 P CA 0.370 63.304 63.100 -0.276 0.000 0.843 283 P CB 0.134 31.593 31.700 -0.400 0.000 1.159 284 Y N 0.383 120.660 120.300 -0.038 0.000 2.256 284 Y HA -0.179 4.404 4.550 0.055 0.000 0.288 284 Y C 2.443 178.340 175.900 -0.006 0.000 1.155 284 Y CA 1.106 59.190 58.100 -0.027 0.000 1.203 284 Y CB -1.758 36.678 38.460 -0.041 0.000 0.980 284 Y HN -0.089 nan 8.280 nan 0.000 0.530 285 A N 0.732 123.628 122.820 0.126 0.000 1.851 285 A HA -0.246 4.108 4.320 0.056 0.000 0.216 285 A C 2.023 179.670 177.584 0.106 0.000 1.195 285 A CA 2.102 54.206 52.037 0.111 0.000 0.622 285 A CB -0.702 18.338 19.000 0.066 0.000 0.831 285 A HN 0.405 nan 8.150 nan 0.000 0.444 286 E N 0.329 120.561 120.200 0.054 0.000 2.038 286 E HA -0.216 4.168 4.350 0.056 0.000 0.195 286 E C 2.202 178.814 176.600 0.021 0.000 1.000 286 E CA 1.806 58.223 56.400 0.029 0.000 0.803 286 E CB -0.497 29.200 29.700 -0.005 0.000 0.750 286 E HN 0.774 nan 8.360 nan 0.000 0.448 287 Q N -0.192 119.614 119.800 0.011 0.000 2.050 287 Q HA -0.130 4.244 4.340 0.056 0.000 0.202 287 Q C 2.263 178.292 176.000 0.050 0.000 0.980 287 Q CA 1.090 56.901 55.803 0.014 0.000 0.840 287 Q CB -0.258 28.475 28.738 -0.008 0.000 0.898 287 Q HN 0.180 nan 8.270 nan 0.000 0.424 288 L N 1.470 122.747 121.223 0.090 0.000 2.046 288 L HA -0.204 4.170 4.340 0.056 0.000 0.208 288 L C 2.321 179.264 176.870 0.121 0.000 1.077 288 L CA 1.860 56.775 54.840 0.126 0.000 0.747 288 L CB -0.456 41.707 42.059 0.174 0.000 0.896 288 L HN 0.074 nan 8.230 nan 0.000 0.432 289 K N -0.279 120.187 120.400 0.110 0.000 1.991 289 K HA -0.238 4.115 4.320 0.056 0.000 0.212 289 K C 1.900 178.506 176.600 0.011 0.000 1.049 289 K CA 2.163 58.493 56.287 0.072 0.000 0.932 289 K CB -0.299 32.224 32.500 0.037 0.000 0.717 289 K HN 0.470 nan 8.250 nan 0.000 0.441 290 E N -0.452 119.743 120.200 -0.007 0.000 2.204 290 E HA -0.132 4.252 4.350 0.056 0.000 0.195 290 E C 1.770 178.372 176.600 0.004 0.000 0.990 290 E CA 1.546 57.933 56.400 -0.021 0.000 0.821 290 E CB 0.045 29.729 29.700 -0.025 0.000 0.750 290 E HN 0.429 nan 8.360 nan 0.000 0.477 291 T N 0.426 114.997 114.554 0.027 0.000 3.009 291 T HA 0.029 4.413 4.350 0.056 0.000 0.258 291 T C 1.651 176.381 174.700 0.050 0.000 1.063 291 T CA 0.493 62.615 62.100 0.037 0.000 1.139 291 T CB 0.279 69.174 68.868 0.045 0.000 0.890 291 T HN 0.062 nan 8.240 nan 0.000 0.471 292 I N 0.132 120.742 120.570 0.068 0.000 3.565 292 I HA 0.236 4.440 4.170 0.056 0.000 0.287 292 I C 2.105 178.264 176.117 0.069 0.000 1.193 292 I CA 0.452 61.797 61.300 0.076 0.000 1.402 292 I CB -1.057 37.014 38.000 0.119 0.000 1.284 292 I HN 0.185 nan 8.210 nan 0.000 0.454 293 L N 1.563 122.826 121.223 0.067 0.000 2.012 293 L HA -0.143 4.231 4.340 0.056 0.000 0.210 293 L C -0.171 176.744 176.870 0.075 0.000 1.073 293 L CA 1.940 56.829 54.840 0.082 0.000 0.748 293 L CB -2.150 39.935 42.059 0.044 0.000 0.891 293 L HN 0.143 nan 8.230 nan 0.000 0.431 294 P HA -0.159 nan 4.420 nan 0.000 0.216 294 P C 0.894 178.233 177.300 0.065 0.000 1.153 294 P CA 1.458 64.572 63.100 0.023 0.000 0.858 294 P CB 0.026 31.727 31.700 0.000 0.000 0.789 295 D N -1.320 119.128 120.400 0.080 0.000 2.137 295 D HA -0.068 4.605 4.640 0.056 0.000 0.202 295 D C 1.898 178.310 176.300 0.187 0.000 0.970 295 D CA 0.648 54.711 54.000 0.106 0.000 0.837 295 D CB -0.873 39.974 40.800 0.078 0.000 0.981 295 D HN 0.010 nan 8.370 nan 0.000 0.475 296 L N 1.445 122.789 121.223 0.202 0.000 2.012 296 L HA -0.165 4.209 4.340 0.056 0.000 0.210 296 L C 1.699 178.915 176.870 0.577 0.000 1.073 296 L CA 1.635 56.675 54.840 0.333 0.000 0.748 296 L CB -0.516 41.666 42.059 0.204 0.000 0.891 296 L HN -0.038 nan 8.230 nan 0.000 0.431 297 N N -0.327 118.618 118.700 0.408 0.000 2.062 297 N HA -0.165 4.609 4.740 0.056 0.000 0.191 297 N C 1.806 177.460 175.510 0.240 0.000 1.042 297 N CA 1.571 54.773 53.050 0.254 0.000 0.845 297 N CB -0.369 38.135 38.487 0.028 0.000 1.024 297 N HN 0.495 nan 8.380 nan 0.000 0.424 298 A N 1.567 124.485 122.820 0.162 0.000 1.869 298 A HA -0.253 4.101 4.320 0.056 0.000 0.218 298 A C 2.524 180.183 177.584 0.126 0.000 1.203 298 A CA 2.942 55.043 52.037 0.107 0.000 0.638 298 A CB -1.184 17.859 19.000 0.073 0.000 0.831 298 A HN 0.529 nan 8.150 nan 0.000 0.450 299 S N -1.083 114.734 115.700 0.195 0.000 2.359 299 S HA -0.235 4.269 4.470 0.056 0.000 0.224 299 S C 1.850 176.525 174.600 0.125 0.000 1.035 299 S CA 1.677 59.975 58.200 0.165 0.000 1.018 299 S CB -0.904 62.477 63.200 0.302 0.000 0.876 299 S HN 0.618 nan 8.310 nan 0.000 0.448 300 F N 3.608 123.683 119.950 0.208 0.000 2.043 300 F HA -0.159 4.403 4.527 0.058 0.000 0.297 300 F C 2.005 177.873 175.800 0.113 0.000 1.121 300 F CA 2.257 60.359 58.000 0.170 0.000 1.199 300 F CB -0.699 38.484 39.000 0.305 0.000 0.968 300 F HN 0.145 nan 8.300 nan 0.000 0.478 301 D N -0.054 120.375 120.400 0.048 0.000 2.123 301 D HA -0.217 4.456 4.640 0.056 0.000 0.196 301 D C 1.509 177.710 176.300 -0.164 0.000 0.992 301 D CA 1.759 55.705 54.000 -0.090 0.000 0.833 301 D CB -0.855 39.951 40.800 0.011 0.000 0.954 301 D HN 0.538 nan 8.370 nan 0.000 0.455 302 N N 0.147 118.758 118.700 -0.150 0.000 2.449 302 N HA -0.011 4.763 4.740 0.056 0.000 0.191 302 N C -0.268 175.046 175.510 -0.327 0.000 1.161 302 N CA 0.019 52.960 53.050 -0.182 0.000 0.863 302 N CB 0.310 38.724 38.487 -0.121 0.000 0.980 302 N HN -0.157 nan 8.380 nan 0.000 0.458 303 S N 0.800 116.165 115.700 -0.557 0.000 3.641 303 S HA -0.181 4.322 4.470 0.056 0.000 0.346 303 S C -0.318 173.630 174.600 -1.088 0.000 1.074 303 S CA 0.669 58.212 58.200 -1.096 0.000 1.026 303 S CB -1.326 61.590 63.200 -0.474 0.000 0.908 303 S HN 0.547 nan 8.310 nan 0.000 0.479 304 D N 1.346 121.271 120.400 -0.792 0.000 2.453 304 D HA 0.375 5.049 4.640 0.056 0.000 0.223 304 D C 1.187 177.299 176.300 -0.313 0.000 1.183 304 D CA 0.163 53.920 54.000 -0.404 0.000 0.933 304 D CB 0.415 41.112 40.800 -0.170 0.000 1.038 304 D HN 0.219 nan 8.370 nan 0.000 0.513 305 T N 2.986 117.378 114.554 -0.271 0.000 2.597 305 T HA -0.232 4.152 4.350 0.056 0.000 0.267 305 T C 1.689 176.496 174.700 0.178 0.000 1.053 305 T CA 1.410 63.562 62.100 0.086 0.000 1.165 305 T CB 0.002 68.951 68.868 0.136 0.000 0.863 305 T HN 0.435 nan 8.240 nan 0.000 0.427 306 K N 0.443 120.898 120.400 0.090 0.000 2.103 306 K HA -0.050 4.304 4.320 0.056 0.000 0.207 306 K C 2.617 179.280 176.600 0.104 0.000 1.048 306 K CA 1.216 57.557 56.287 0.092 0.000 0.930 306 K CB -0.474 32.056 32.500 0.050 0.000 0.716 306 K HN 0.425 nan 8.250 nan 0.000 0.444 307 G N 0.539 109.399 108.800 0.099 0.000 2.421 307 G HA2 -0.232 3.761 3.960 0.056 0.000 0.217 307 G HA3 -0.232 3.761 3.960 0.056 0.000 0.217 307 G C 1.274 176.293 174.900 0.197 0.000 1.143 307 G CA 0.164 45.332 45.100 0.114 0.000 0.784 307 G HN 0.174 nan 8.290 nan 0.000 0.541 308 F N 1.273 121.286 119.950 0.104 0.000 2.098 308 F HA 0.000 4.560 4.527 0.055 0.000 0.294 308 F C 2.699 178.581 175.800 0.137 0.000 1.107 308 F CA 0.951 59.060 58.000 0.182 0.000 1.234 308 F CB -0.347 38.863 39.000 0.350 0.000 1.002 308 F HN -0.012 nan 8.300 nan 0.000 0.472 309 V N 0.588 120.621 119.914 0.199 0.000 2.490 309 V HA -0.319 3.835 4.120 0.056 0.000 0.250 309 V C 2.006 178.106 176.094 0.010 0.000 1.061 309 V CA 2.180 64.519 62.300 0.064 0.000 1.064 309 V CB -0.994 30.908 31.823 0.131 0.000 0.670 309 V HN 0.399 nan 8.190 nan 0.000 0.461 310 N N 0.257 118.981 118.700 0.040 0.000 2.106 310 N HA -0.138 4.635 4.740 0.056 0.000 0.188 310 N C 2.011 177.524 175.510 0.005 0.000 1.029 310 N CA 1.179 54.246 53.050 0.028 0.000 0.848 310 N CB -0.247 38.267 38.487 0.044 0.000 1.007 310 N HN 0.476 nan 8.380 nan 0.000 0.423 311 A N 1.419 124.231 122.820 -0.013 0.000 1.940 311 A HA -0.129 4.224 4.320 0.056 0.000 0.219 311 A C 2.104 179.654 177.584 -0.056 0.000 1.176 311 A CA 1.070 53.091 52.037 -0.027 0.000 0.631 311 A CB -0.655 18.326 19.000 -0.033 0.000 0.814 311 A HN 0.218 nan 8.150 nan 0.000 0.446 312 I N -0.271 120.205 120.570 -0.158 0.000 2.226 312 I HA -0.300 3.904 4.170 0.056 0.000 0.245 312 I C 2.226 178.358 176.117 0.027 0.000 1.100 312 I CA 1.775 62.997 61.300 -0.130 0.000 1.374 312 I CB -0.546 37.310 38.000 -0.240 0.000 1.057 312 I HN 0.430 nan 8.210 nan 0.000 0.413 313 N N 0.503 119.208 118.700 0.007 0.000 2.120 313 N HA -0.201 4.573 4.740 0.056 0.000 0.188 313 N C 1.748 177.276 175.510 0.030 0.000 1.024 313 N CA 0.851 53.916 53.050 0.024 0.000 0.852 313 N CB -0.114 38.383 38.487 0.017 0.000 1.003 313 N HN 0.150 nan 8.380 nan 0.000 0.424 314 L N 0.181 121.427 121.223 0.038 0.000 2.046 314 L HA -0.149 4.225 4.340 0.056 0.000 0.208 314 L C 1.973 178.873 176.870 0.049 0.000 1.077 314 L CA 1.544 56.407 54.840 0.037 0.000 0.747 314 L CB -0.977 41.108 42.059 0.043 0.000 0.896 314 L HN 0.230 nan 8.230 nan 0.000 0.432 315 Y N 0.688 120.966 120.300 -0.035 0.000 2.081 315 Y HA -0.329 4.254 4.550 0.055 0.000 0.280 315 Y C 2.428 178.311 175.900 -0.028 0.000 1.163 315 Y CA 2.253 60.333 58.100 -0.032 0.000 1.135 315 Y CB -0.577 37.848 38.460 -0.058 0.000 0.970 315 Y HN 0.355 nan 8.280 nan 0.000 0.498 316 N N 0.750 119.402 118.700 -0.081 0.000 2.036 316 N HA -0.209 4.565 4.740 0.056 0.000 0.195 316 N C 1.754 177.161 175.510 -0.172 0.000 1.037 316 N CA 2.082 55.035 53.050 -0.162 0.000 0.855 316 N CB -0.454 38.022 38.487 -0.018 0.000 1.033 316 N HN 0.473 nan 8.380 nan 0.000 0.423 317 K N 0.379 120.722 120.400 -0.094 0.000 2.057 317 K HA -0.008 4.345 4.320 0.056 0.000 0.207 317 K C 2.197 178.740 176.600 -0.096 0.000 1.049 317 K CA 1.108 57.351 56.287 -0.074 0.000 0.931 317 K CB -0.136 32.343 32.500 -0.035 0.000 0.714 317 K HN 0.205 nan 8.250 nan 0.000 0.440 318 M N 0.412 119.944 119.600 -0.112 0.000 2.132 318 M HA -0.139 4.374 4.480 0.056 0.000 0.263 318 M C 2.067 178.272 176.300 -0.158 0.000 1.065 318 M CA 1.108 56.349 55.300 -0.098 0.000 1.122 318 M CB -0.258 32.311 32.600 -0.052 0.000 1.365 318 M HN 0.072 nan 8.290 nan 0.000 0.411 319 I N 0.659 121.046 120.570 -0.305 0.000 2.208 319 I HA -0.273 3.930 4.170 0.056 0.000 0.245 319 I C 2.335 178.319 176.117 -0.222 0.000 1.097 319 I CA 1.707 62.807 61.300 -0.333 0.000 1.363 319 I CB -1.166 36.501 38.000 -0.554 0.000 1.051 319 I HN 0.350 nan 8.210 nan 0.000 0.413 320 R N 0.636 121.028 120.500 -0.181 0.000 2.200 320 R HA -0.149 4.225 4.340 0.056 0.000 0.234 320 R C 1.112 177.348 176.300 -0.106 0.000 1.127 320 R CA 0.770 56.796 56.100 -0.123 0.000 0.989 320 R CB -0.131 30.116 30.300 -0.088 0.000 0.869 320 R HN 0.408 nan 8.270 nan 0.000 0.459 321 E N 0.456 120.594 120.200 -0.103 0.000 2.444 321 E HA 0.144 4.527 4.350 0.056 0.000 0.191 321 E C 0.102 176.636 176.600 -0.110 0.000 1.041 321 E CA 0.116 56.470 56.400 -0.076 0.000 0.883 321 E CB 0.279 29.960 29.700 -0.033 0.000 1.024 321 E HN 0.332 nan 8.360 nan 0.000 0.470 322 I N 2.818 123.262 120.570 -0.210 0.000 2.315 322 I HA 0.171 4.375 4.170 0.056 0.000 0.291 322 I C -2.148 173.779 176.117 -0.318 0.000 1.006 322 I CA -2.209 58.838 61.300 -0.421 0.000 1.265 322 I CB 0.846 38.505 38.000 -0.568 0.000 1.387 322 I HN -0.327 nan 8.210 nan 0.000 0.475 323 P HA 0.011 nan 4.420 nan 0.000 0.260 323 P C 0.618 177.816 177.300 -0.170 0.000 1.185 323 P CA 0.064 63.070 63.100 -0.157 0.000 0.763 323 P CB 0.497 32.144 31.700 -0.089 0.000 0.776 324 R N 3.115 123.536 120.500 -0.131 0.000 2.091 324 R HA -0.226 4.147 4.340 0.056 0.000 0.238 324 R C 1.750 177.989 176.300 -0.101 0.000 1.136 324 R CA 1.540 57.564 56.100 -0.127 0.000 0.959 324 R CB -0.145 30.085 30.300 -0.116 0.000 0.856 324 R HN 0.458 nan 8.270 nan 0.000 0.437 325 Q N 0.119 119.875 119.800 -0.074 0.000 2.181 325 Q HA -0.162 4.212 4.340 0.056 0.000 0.205 325 Q C 2.017 177.993 176.000 -0.040 0.000 0.980 325 Q CA 1.223 56.997 55.803 -0.049 0.000 0.862 325 Q CB -0.206 28.514 28.738 -0.032 0.000 0.905 325 Q HN 0.305 nan 8.270 nan 0.000 0.429 326 R N 0.268 120.737 120.500 -0.052 0.000 2.075 326 R HA 0.021 4.395 4.340 0.056 0.000 0.232 326 R C 2.368 178.653 176.300 -0.026 0.000 1.126 326 R CA 0.725 56.810 56.100 -0.026 0.000 0.963 326 R CB -0.622 29.655 30.300 -0.037 0.000 0.858 326 R HN 0.350 nan 8.270 nan 0.000 0.435 327 I N 0.506 121.029 120.570 -0.078 0.000 2.202 327 I HA -0.245 3.959 4.170 0.056 0.000 0.242 327 I C 2.346 178.454 176.117 -0.015 0.000 1.091 327 I CA 1.229 62.503 61.300 -0.044 0.000 1.368 327 I CB -0.328 37.627 38.000 -0.076 0.000 1.058 327 I HN 0.016 nan 8.210 nan 0.000 0.410 328 I N 0.557 121.099 120.570 -0.046 0.000 2.163 328 I HA -0.333 3.871 4.170 0.056 0.000 0.243 328 I C 2.214 178.301 176.117 -0.049 0.000 1.085 328 I CA 1.497 62.766 61.300 -0.052 0.000 1.347 328 I CB -0.541 37.432 38.000 -0.045 0.000 1.044 328 I HN 0.276 nan 8.210 nan 0.000 0.408 329 D N -0.251 120.136 120.400 -0.022 0.000 2.182 329 D HA -0.252 4.421 4.640 0.056 0.000 0.201 329 D C 1.988 178.276 176.300 -0.020 0.000 0.986 329 D CA 1.304 55.296 54.000 -0.015 0.000 0.847 329 D CB -0.203 40.601 40.800 0.006 0.000 0.942 329 D HN 0.521 nan 8.370 nan 0.000 0.467 330 H N 0.909 119.918 119.070 -0.101 0.000 2.357 330 H HA -0.031 4.561 4.556 0.061 0.000 0.301 330 H C 2.405 177.601 175.328 -0.220 0.000 1.082 330 H CA 0.625 56.595 56.048 -0.129 0.000 1.342 330 H CB -0.061 29.634 29.762 -0.112 0.000 1.389 330 H HN 0.127 nan 8.280 nan 0.000 0.511 331 L N 0.711 121.688 121.223 -0.409 0.000 2.191 331 L HA -0.140 4.234 4.340 0.056 0.000 0.212 331 L C 2.593 179.225 176.870 -0.397 0.000 1.103 331 L CA 1.358 55.806 54.840 -0.652 0.000 0.769 331 L CB -0.394 41.284 42.059 -0.635 0.000 0.908 331 L HN 0.393 nan 8.230 nan 0.000 0.438 332 E N 0.024 120.089 120.200 -0.225 0.000 2.347 332 E HA -0.178 4.205 4.350 0.056 0.000 0.196 332 E C 1.796 178.313 176.600 -0.139 0.000 1.008 332 E CA 1.453 57.779 56.400 -0.124 0.000 0.852 332 E CB 0.221 29.880 29.700 -0.068 0.000 0.783 332 E HN 0.520 nan 8.360 nan 0.000 0.505 333 T N -1.875 112.554 114.554 -0.210 0.000 3.044 333 T HA 0.206 4.589 4.350 0.056 0.000 0.250 333 T C 0.957 175.523 174.700 -0.223 0.000 1.081 333 T CA -0.374 61.618 62.100 -0.180 0.000 1.040 333 T CB -0.130 68.651 68.868 -0.145 0.000 0.962 333 T HN -0.014 nan 8.240 nan 0.000 0.506 334 I N 3.975 124.347 120.570 -0.331 0.000 2.668 334 I HA 0.089 4.293 4.170 0.056 0.000 0.285 334 I C 0.875 176.896 176.117 -0.161 0.000 1.168 334 I CA 0.207 61.331 61.300 -0.293 0.000 1.424 334 I CB 0.564 38.343 38.000 -0.370 0.000 1.377 334 I HN 0.382 nan 8.210 nan 0.000 0.560 335 D N 5.194 125.515 120.400 -0.131 0.000 2.525 335 D HA 0.123 4.797 4.640 0.056 0.000 0.231 335 D C 0.064 176.310 176.300 -0.091 0.000 1.216 335 D CA -0.170 53.772 54.000 -0.098 0.000 0.813 335 D CB 0.625 41.379 40.800 -0.076 0.000 1.108 335 D HN 0.388 nan 8.370 nan 0.000 0.524 336 K N 0.650 120.990 120.400 -0.100 0.000 2.543 336 K HA 0.522 4.876 4.320 0.056 0.000 0.255 336 K C -1.350 175.186 176.600 -0.106 0.000 0.934 336 K CA -0.740 55.494 56.287 -0.088 0.000 0.810 336 K CB 2.253 34.712 32.500 -0.068 0.000 1.315 336 K HN 0.151 nan 8.250 nan 0.000 0.433 337 I N -0.646 119.863 120.570 -0.102 0.000 2.969 337 I HA 0.626 4.830 4.170 0.056 0.000 0.307 337 I C -2.794 173.271 176.117 -0.086 0.000 1.149 337 I CA -3.127 58.100 61.300 -0.122 0.000 1.008 337 I CB 2.289 40.196 38.000 -0.154 0.000 1.232 337 I HN 0.323 nan 8.210 nan 0.000 0.435 338 P HA 0.082 nan 4.420 nan 0.000 0.264 338 P C 0.301 177.565 177.300 -0.060 0.000 1.193 338 P CA -0.080 62.994 63.100 -0.044 0.000 0.763 338 P CB 0.629 32.340 31.700 0.019 0.000 0.810 339 R N 3.224 123.655 120.500 -0.115 0.000 2.127 339 R HA -0.168 4.206 4.340 0.056 0.000 0.238 339 R C 1.627 177.664 176.300 -0.438 0.000 1.134 339 R CA 2.381 58.341 56.100 -0.233 0.000 0.975 339 R CB -0.549 29.629 30.300 -0.204 0.000 0.865 339 R HN 0.545 nan 8.270 nan 0.000 0.447 340 S N -0.384 115.169 115.700 -0.245 0.000 2.515 340 S HA -0.119 4.384 4.470 0.056 0.000 0.231 340 S C 1.639 176.216 174.600 -0.038 0.000 0.987 340 S CA 0.451 58.554 58.200 -0.163 0.000 0.936 340 S CB -0.482 62.729 63.200 0.018 0.000 0.766 340 S HN 0.436 nan 8.310 nan 0.000 0.528 341 F N 2.745 122.560 119.950 -0.225 0.000 2.031 341 F HA 0.021 4.573 4.527 0.041 0.000 0.295 341 F C 1.932 177.581 175.800 -0.251 0.000 1.133 341 F CA 1.196 58.912 58.000 -0.474 0.000 1.188 341 F CB -0.663 38.027 39.000 -0.517 0.000 0.974 341 F HN 0.145 nan 8.300 nan 0.000 0.473 342 I N -0.197 120.188 120.570 -0.309 0.000 2.194 342 I HA -0.404 3.799 4.170 0.056 0.000 0.246 342 I C 2.515 178.626 176.117 -0.010 0.000 1.093 342 I CA 1.935 63.103 61.300 -0.220 0.000 1.355 342 I CB -0.863 37.121 38.000 -0.025 0.000 1.046 342 I HN 0.311 nan 8.210 nan 0.000 0.413 343 H N 0.289 119.307 119.070 -0.088 0.000 2.290 343 H HA -0.196 4.391 4.556 0.051 0.000 0.298 343 H C 1.820 177.139 175.328 -0.015 0.000 1.087 343 H CA 1.296 57.321 56.048 -0.038 0.000 1.291 343 H CB -0.050 29.699 29.762 -0.021 0.000 1.369 343 H HN 0.356 nan 8.280 nan 0.000 0.492 344 D N 0.382 120.847 120.400 0.107 0.000 2.144 344 D HA -0.134 4.539 4.640 0.056 0.000 0.200 344 D C 1.959 178.282 176.300 0.038 0.000 0.978 344 D CA 0.628 54.700 54.000 0.119 0.000 0.833 344 D CB -0.403 40.529 40.800 0.220 0.000 0.961 344 D HN 0.233 nan 8.370 nan 0.000 0.470 345 F N 1.446 121.176 119.950 -0.365 0.000 2.102 345 F HA -0.108 4.456 4.527 0.061 0.000 0.298 345 F C 2.164 177.877 175.800 -0.146 0.000 1.105 345 F CA 1.066 58.820 58.000 -0.411 0.000 1.239 345 F CB -0.300 38.228 39.000 -0.787 0.000 0.991 345 F HN -0.143 nan 8.300 nan 0.000 0.474 346 L N -0.646 120.565 121.223 -0.020 0.000 2.141 346 L HA -0.222 4.152 4.340 0.056 0.000 0.209 346 L C 2.437 179.313 176.870 0.010 0.000 1.094 346 L CA 1.505 56.329 54.840 -0.027 0.000 0.763 346 L CB -0.864 41.241 42.059 0.076 0.000 0.908 346 L HN 0.254 nan 8.230 nan 0.000 0.437 347 H N 0.232 119.292 119.070 -0.017 0.000 2.389 347 H HA -0.129 4.460 4.556 0.054 0.000 0.299 347 H C 2.157 177.548 175.328 0.104 0.000 1.081 347 H CA 1.603 57.682 56.048 0.052 0.000 1.345 347 H CB 0.058 29.860 29.762 0.066 0.000 1.393 347 H HN 0.188 nan 8.280 nan 0.000 0.520 348 I N -0.630 119.940 120.570 -0.001 0.000 2.127 348 I HA -0.280 3.924 4.170 0.056 0.000 0.241 348 I C 2.225 178.250 176.117 -0.153 0.000 1.075 348 I CA 1.226 62.492 61.300 -0.057 0.000 1.334 348 I CB -0.250 37.712 38.000 -0.064 0.000 1.040 348 I HN 0.177 nan 8.210 nan 0.000 0.405 349 V N 0.052 119.839 119.914 -0.212 0.000 2.332 349 V HA -0.345 3.808 4.120 0.056 0.000 0.248 349 V C 2.267 178.302 176.094 -0.098 0.000 1.055 349 V CA 2.033 64.226 62.300 -0.177 0.000 1.038 349 V CB -0.817 30.891 31.823 -0.191 0.000 0.651 349 V HN 0.415 nan 8.190 nan 0.000 0.450 350 Y N 1.684 121.865 120.300 -0.198 0.000 2.256 350 Y HA -0.281 4.303 4.550 0.057 0.000 0.288 350 Y C 2.779 178.557 175.900 -0.204 0.000 1.155 350 Y CA 2.042 60.026 58.100 -0.194 0.000 1.203 350 Y CB -0.211 38.145 38.460 -0.173 0.000 0.980 350 Y HN 0.481 nan 8.280 nan 0.000 0.530 351 T N -2.764 111.735 114.554 -0.092 0.000 2.985 351 T HA -0.061 4.323 4.350 0.056 0.000 0.266 351 T C 1.833 176.408 174.700 -0.209 0.000 1.076 351 T CA 0.879 62.927 62.100 -0.086 0.000 1.135 351 T CB -0.161 68.578 68.868 -0.216 0.000 0.890 351 T HN 0.066 nan 8.240 nan 0.000 0.480 352 R N 1.359 121.733 120.500 -0.209 0.000 2.240 352 R HA 0.209 4.583 4.340 0.056 0.000 0.203 352 R C 2.391 178.587 176.300 -0.172 0.000 1.011 352 R CA 1.085 57.066 56.100 -0.199 0.000 1.007 352 R CB -0.018 30.187 30.300 -0.158 0.000 0.911 352 R HN 0.683 nan 8.270 nan 0.000 0.468 353 S N -2.383 113.199 115.700 -0.197 0.000 2.784 353 S HA 0.182 4.685 4.470 0.056 0.000 0.266 353 S C 1.328 175.766 174.600 -0.270 0.000 1.079 353 S CA -0.395 57.687 58.200 -0.198 0.000 0.989 353 S CB 0.220 63.323 63.200 -0.162 0.000 0.926 353 S HN -0.019 nan 8.310 nan 0.000 0.497 354 I N 2.321 122.622 120.570 -0.448 0.000 2.512 354 I HA 0.151 4.354 4.170 0.056 0.000 0.247 354 I C 2.569 178.400 176.117 -0.478 0.000 1.094 354 I CA 1.035 61.965 61.300 -0.616 0.000 1.427 354 I CB -1.792 35.450 38.000 -1.263 0.000 1.149 354 I HN 0.311 nan 8.210 nan 0.000 0.438 355 H N 1.557 120.369 119.070 -0.430 0.000 2.321 355 H HA -0.145 4.444 4.556 0.056 0.000 0.295 355 H C -0.315 174.940 175.328 -0.122 0.000 1.102 355 H CA 2.228 58.172 56.048 -0.173 0.000 1.266 355 H CB -1.804 27.917 29.762 -0.067 0.000 1.363 355 H HN 0.224 nan 8.280 nan 0.000 0.492 356 P HA -0.109 nan 4.420 nan 0.000 0.217 356 P C 0.754 178.031 177.300 -0.039 0.000 1.148 356 P CA 1.646 64.727 63.100 -0.032 0.000 0.828 356 P CB -0.007 31.652 31.700 -0.069 0.000 0.783 357 Q N -2.096 117.657 119.800 -0.078 0.000 2.157 357 Q HA 0.362 4.736 4.340 0.056 0.000 0.229 357 Q C 1.520 177.456 176.000 -0.107 0.000 0.827 357 Q CA -0.195 55.560 55.803 -0.080 0.000 1.055 357 Q CB 0.291 28.974 28.738 -0.091 0.000 1.157 357 Q HN 0.082 nan 8.270 nan 0.000 0.482 358 A N 2.409 125.173 122.820 -0.093 0.000 1.986 358 A HA -0.271 4.083 4.320 0.056 0.000 0.220 358 A C 1.938 179.462 177.584 -0.100 0.000 1.171 358 A CA 1.929 53.907 52.037 -0.099 0.000 0.640 358 A CB -0.551 18.447 19.000 -0.002 0.000 0.811 358 A HN 0.607 nan 8.150 nan 0.000 0.451 359 N N 0.204 118.862 118.700 -0.070 0.000 2.364 359 N HA -0.182 4.592 4.740 0.056 0.000 0.183 359 N C 1.186 176.539 175.510 -0.262 0.000 1.022 359 N CA 1.510 54.505 53.050 -0.092 0.000 0.883 359 N CB -0.438 38.038 38.487 -0.019 0.000 0.965 359 N HN 0.575 nan 8.380 nan 0.000 0.438 360 K N 0.286 120.532 120.400 -0.256 0.000 2.439 360 K HA 0.133 4.486 4.320 0.056 0.000 0.197 360 K C 1.660 177.942 176.600 -0.529 0.000 1.041 360 K CA 0.328 56.376 56.287 -0.398 0.000 0.970 360 K CB 0.087 32.547 32.500 -0.067 0.000 0.773 360 K HN 0.239 nan 8.250 nan 0.000 0.479 361 L N 0.418 121.412 121.223 -0.382 0.000 2.558 361 L HA 0.004 4.377 4.340 0.056 0.000 0.225 361 L C 0.773 177.510 176.870 -0.222 0.000 1.128 361 L CA 0.648 55.283 54.840 -0.341 0.000 0.868 361 L CB 0.119 41.889 42.059 -0.482 0.000 1.006 361 L HN -0.016 nan 8.230 nan 0.000 0.454 362 K N -0.658 119.581 120.400 -0.268 0.000 3.010 362 K HA 0.229 4.583 4.320 0.056 0.000 0.211 362 K C -0.499 176.056 176.600 -0.075 0.000 1.146 362 K CA -0.352 55.873 56.287 -0.102 0.000 1.070 362 K CB 0.385 32.875 32.500 -0.018 0.000 0.908 362 K HN 0.107 nan 8.250 nan 0.000 0.463 363 H N 0.138 119.245 119.070 0.062 0.000 2.607 363 H HA -0.023 4.567 4.556 0.057 0.000 0.367 363 H C -0.162 175.237 175.328 0.119 0.000 1.181 363 H CA -0.548 55.553 56.048 0.088 0.000 1.402 363 H CB 0.303 30.109 29.762 0.074 0.000 1.474 363 H HN 0.168 nan 8.280 nan 0.000 0.596 364 Y N 2.161 122.568 120.300 0.178 0.000 2.996 364 Y HA -0.155 4.429 4.550 0.057 0.000 0.347 364 Y C -0.212 175.760 175.900 0.120 0.000 1.276 364 Y CA 0.430 58.597 58.100 0.111 0.000 1.601 364 Y CB 0.200 38.703 38.460 0.072 0.000 1.193 364 Y HN 0.236 nan 8.280 nan 0.000 0.582 365 K N 6.927 127.015 120.400 -0.520 0.000 2.389 365 K HA 0.412 4.765 4.320 0.056 0.000 0.261 365 K C 0.513 176.797 176.600 -0.527 0.000 1.014 365 K CA 0.257 56.371 56.287 -0.289 0.000 0.920 365 K CB 1.452 33.907 32.500 -0.076 0.000 1.149 365 K HN 0.814 nan 8.250 nan 0.000 0.444 366 A N 3.385 126.086 122.820 -0.198 0.000 1.930 366 A HA 0.007 4.360 4.320 0.056 0.000 0.217 366 A C 0.159 177.521 177.584 -0.370 0.000 1.175 366 A CA 1.163 53.105 52.037 -0.158 0.000 0.627 366 A CB -0.140 18.935 19.000 0.125 0.000 0.815 366 A HN 0.508 nan 8.150 nan 0.000 0.443 367 F N -1.091 118.888 119.950 0.048 0.000 2.520 367 F HA 0.346 4.907 4.527 0.056 0.000 0.322 367 F C 1.548 177.313 175.800 -0.060 0.000 1.103 367 F CA -0.231 57.774 58.000 0.009 0.000 0.926 367 F CB 1.778 40.805 39.000 0.045 0.000 1.154 367 F HN 0.082 nan 8.300 nan 0.000 0.453 368 S N 0.556 116.287 115.700 0.052 0.000 2.440 368 S HA -0.210 4.294 4.470 0.056 0.000 0.238 368 S C 1.525 176.098 174.600 -0.046 0.000 1.010 368 S CA 1.390 59.586 58.200 -0.007 0.000 0.972 368 S CB -0.385 62.797 63.200 -0.030 0.000 0.774 368 S HN 0.680 nan 8.310 nan 0.000 0.501 369 N N 1.380 119.963 118.700 -0.194 0.000 2.205 369 N HA -0.078 4.696 4.740 0.056 0.000 0.186 369 N C 0.460 175.619 175.510 -0.586 0.000 1.015 369 N CA 1.353 54.086 53.050 -0.528 0.000 0.862 369 N CB -0.508 37.360 38.487 -1.031 0.000 0.986 369 N HN 0.672 nan 8.380 nan 0.000 0.429 370 Y N -0.425 119.925 120.300 0.084 0.000 2.524 370 Y HA 0.315 4.899 4.550 0.055 0.000 0.266 370 Y C 0.346 176.324 175.900 0.131 0.000 1.180 370 Y CA -0.602 57.555 58.100 0.095 0.000 1.244 370 Y CB -0.057 38.440 38.460 0.062 0.000 1.125 370 Y HN -0.287 nan 8.280 nan 0.000 0.524 371 V N 1.464 121.482 119.914 0.172 0.000 2.521 371 V HA -0.121 4.033 4.120 0.056 0.000 0.286 371 V C -0.121 176.099 176.094 0.211 0.000 1.034 371 V CA -0.693 61.701 62.300 0.158 0.000 1.045 371 V CB -0.203 31.662 31.823 0.070 0.000 0.974 371 V HN 0.214 nan 8.190 nan 0.000 0.480 372 Y N 4.496 124.861 120.300 0.108 0.000 2.465 372 Y HA 0.529 5.112 4.550 0.056 0.000 0.331 372 Y C 0.603 176.592 175.900 0.149 0.000 1.102 372 Y CA 0.087 58.263 58.100 0.127 0.000 1.358 372 Y CB 0.776 39.298 38.460 0.103 0.000 1.213 372 Y HN 0.676 nan 8.280 nan 0.000 0.525 373 G N 5.334 113.918 108.800 -0.360 0.000 2.638 373 G HA2 0.485 4.479 3.960 0.056 0.000 0.302 373 G HA3 0.485 4.479 3.960 0.056 0.000 0.302 373 G C -1.726 173.020 174.900 -0.256 0.000 1.365 373 G CA -0.896 44.135 45.100 -0.115 0.000 0.987 373 G HN 0.603 nan 8.290 nan 0.000 0.495 374 E N 0.716 120.857 120.200 -0.098 0.000 2.199 374 E HA 0.388 4.772 4.350 0.056 0.000 0.269 374 E C -0.430 176.107 176.600 -0.106 0.000 0.899 374 E CA -0.612 55.706 56.400 -0.136 0.000 0.772 374 E CB 2.424 32.045 29.700 -0.132 0.000 1.155 374 E HN 0.271 nan 8.360 nan 0.000 0.408 375 L N 3.882 125.084 121.223 -0.036 0.000 2.276 375 L HA 0.273 4.647 4.340 0.056 0.000 0.286 375 L C -0.416 176.408 176.870 -0.078 0.000 1.061 375 L CA -0.869 53.953 54.840 -0.030 0.000 0.807 375 L CB 0.243 42.386 42.059 0.140 0.000 1.177 375 L HN 0.290 nan 8.230 nan 0.000 0.429 376 L N 5.764 126.907 121.223 -0.133 0.000 2.436 376 L HA 0.259 4.633 4.340 0.056 0.000 0.265 376 L C -1.185 175.558 176.870 -0.212 0.000 1.168 376 L CA -1.781 52.953 54.840 -0.176 0.000 0.815 376 L CB 0.108 42.044 42.059 -0.205 0.000 1.109 376 L HN 0.273 nan 8.230 nan 0.000 0.462 377 P HA -0.183 nan 4.420 nan 0.000 0.217 377 P C 1.145 178.087 177.300 -0.598 0.000 1.162 377 P CA 1.409 64.166 63.100 -0.572 0.000 0.901 377 P CB 0.240 31.467 31.700 -0.788 0.000 0.793 378 N N -1.830 116.644 118.700 -0.378 0.000 2.188 378 N HA -0.142 4.631 4.740 0.056 0.000 0.184 378 N C 1.577 177.023 175.510 -0.107 0.000 1.018 378 N CA 0.855 53.838 53.050 -0.111 0.000 0.858 378 N CB -0.746 37.735 38.487 -0.009 0.000 0.989 378 N HN 0.097 nan 8.380 nan 0.000 0.426 379 F N 2.034 121.804 119.950 -0.300 0.000 2.102 379 F HA -0.092 4.477 4.527 0.070 0.000 0.298 379 F C 1.987 177.535 175.800 -0.420 0.000 1.105 379 F CA 0.794 58.583 58.000 -0.351 0.000 1.239 379 F CB -0.479 38.290 39.000 -0.384 0.000 0.991 379 F HN -0.116 nan 8.300 nan 0.000 0.474 380 L N -0.043 120.793 121.223 -0.645 0.000 2.042 380 L HA -0.215 4.159 4.340 0.056 0.000 0.210 380 L C 2.631 178.884 176.870 -1.029 0.000 1.076 380 L CA 1.882 56.113 54.840 -1.015 0.000 0.749 380 L CB -1.948 39.603 42.059 -0.847 0.000 0.893 380 L HN 0.166 nan 8.230 nan 0.000 0.432 381 S N -0.329 115.054 115.700 -0.528 0.000 2.370 381 S HA -0.178 4.325 4.470 0.056 0.000 0.226 381 S C 1.554 176.017 174.600 -0.229 0.000 1.033 381 S CA 1.305 59.356 58.200 -0.248 0.000 1.011 381 S CB -0.176 63.041 63.200 0.029 0.000 0.852 381 S HN 0.467 nan 8.310 nan 0.000 0.457 382 D N 1.069 121.310 120.400 -0.265 0.000 2.084 382 D HA -0.099 4.574 4.640 0.056 0.000 0.194 382 D C 2.263 178.406 176.300 -0.262 0.000 0.990 382 D CA 1.605 55.478 54.000 -0.212 0.000 0.826 382 D CB -0.818 39.882 40.800 -0.166 0.000 0.971 382 D HN 0.446 nan 8.370 nan 0.000 0.453 383 V N -1.259 118.364 119.914 -0.485 0.000 2.515 383 V HA -0.205 3.948 4.120 0.056 0.000 0.250 383 V C 2.137 178.193 176.094 -0.064 0.000 1.058 383 V CA 1.211 63.294 62.300 -0.362 0.000 1.064 383 V CB -1.300 30.141 31.823 -0.636 0.000 0.675 383 V HN 0.267 nan 8.190 nan 0.000 0.461 384 Y N 0.338 120.514 120.300 -0.206 0.000 2.200 384 Y HA -0.181 4.385 4.550 0.026 0.000 0.290 384 Y C 2.990 178.835 175.900 -0.091 0.000 1.137 384 Y CA 1.575 59.596 58.100 -0.131 0.000 1.163 384 Y CB -0.083 38.281 38.460 -0.160 0.000 0.988 384 Y HN 0.297 nan 8.280 nan 0.000 0.518 385 Q N 0.203 120.041 119.800 0.063 0.000 2.123 385 Q HA -0.206 4.168 4.340 0.056 0.000 0.199 385 Q C 2.140 178.141 176.000 0.003 0.000 0.966 385 Q CA 1.180 56.995 55.803 0.020 0.000 0.845 385 Q CB 0.004 28.738 28.738 -0.007 0.000 0.907 385 Q HN 0.539 nan 8.270 nan 0.000 0.439 386 Q N -1.020 118.765 119.800 -0.025 0.000 2.170 386 Q HA -0.146 4.228 4.340 0.056 0.000 0.203 386 Q C 1.688 177.694 176.000 0.010 0.000 0.976 386 Q CA 1.038 56.821 55.803 -0.033 0.000 0.858 386 Q CB 0.118 28.797 28.738 -0.099 0.000 0.907 386 Q HN 0.411 nan 8.270 nan 0.000 0.433 387 C N 0.478 119.798 119.300 0.034 0.000 2.697 387 C HA 0.097 4.591 4.460 0.056 0.000 0.267 387 C C 0.249 175.260 174.990 0.035 0.000 1.278 387 C CA -0.470 58.579 59.018 0.051 0.000 1.708 387 C CB -0.222 27.566 27.740 0.081 0.000 1.860 387 C HN 0.467 nan 8.230 nan 0.000 0.589 388 Q N -0.268 119.548 119.800 0.027 0.000 2.475 388 Q HA -0.197 4.177 4.340 0.056 0.000 0.280 388 Q C -0.107 175.894 176.000 0.002 0.000 1.234 388 Q CA 0.553 56.365 55.803 0.015 0.000 0.873 388 Q CB -1.717 27.029 28.738 0.013 0.000 1.256 388 Q HN 0.710 nan 8.270 nan 0.000 0.475 389 L N 1.027 122.246 121.223 -0.007 0.000 2.559 389 L HA 0.008 4.382 4.340 0.056 0.000 0.274 389 L C 1.040 177.875 176.870 -0.058 0.000 1.205 389 L CA 1.187 55.991 54.840 -0.060 0.000 0.907 389 L CB 0.269 42.223 42.059 -0.175 0.000 1.153 389 L HN 0.284 nan 8.230 nan 0.000 0.490 390 K N 4.066 124.429 120.400 -0.061 0.000 2.430 390 K HA 0.405 4.759 4.320 0.056 0.000 0.268 390 K C -1.050 175.504 176.600 -0.076 0.000 1.043 390 K CA -1.167 55.092 56.287 -0.047 0.000 0.899 390 K CB 1.367 33.855 32.500 -0.019 0.000 1.472 390 K HN 0.246 nan 8.250 nan 0.000 0.451 391 K N -0.174 120.193 120.400 -0.055 0.000 2.489 391 K HA 0.055 4.408 4.320 0.056 0.000 0.278 391 K C 0.658 177.216 176.600 -0.070 0.000 1.000 391 K CA 1.809 58.046 56.287 -0.083 0.000 1.012 391 K CB -0.219 32.276 32.500 -0.007 0.000 0.903 391 K HN 0.852 nan 8.250 nan 0.000 0.485 392 G N 2.774 111.519 108.800 -0.092 0.000 2.205 392 G HA2 -0.227 3.767 3.960 0.056 0.000 0.261 392 G HA3 -0.227 3.767 3.960 0.056 0.000 0.261 392 G C -0.181 174.684 174.900 -0.059 0.000 0.980 392 G CA 0.354 45.416 45.100 -0.064 0.000 0.632 392 G HN 0.717 nan 8.290 nan 0.000 0.533 393 D N 0.493 120.854 120.400 -0.066 0.000 2.377 393 D HA 0.575 5.248 4.640 0.056 0.000 0.245 393 D C 0.455 176.729 176.300 -0.043 0.000 1.196 393 D CA 0.555 54.526 54.000 -0.049 0.000 0.962 393 D CB 0.797 41.570 40.800 -0.045 0.000 1.127 393 D HN 0.056 nan 8.370 nan 0.000 0.471 394 T N 0.897 115.435 114.554 -0.025 0.000 2.797 394 T HA 0.428 4.812 4.350 0.056 0.000 0.279 394 T C -0.797 173.921 174.700 0.030 0.000 0.991 394 T CA -0.490 61.602 62.100 -0.014 0.000 0.979 394 T CB 0.405 69.244 68.868 -0.049 0.000 0.943 394 T HN 0.187 nan 8.240 nan 0.000 0.444 395 F N 4.215 124.101 119.950 -0.106 0.000 2.520 395 F HA 0.784 5.356 4.527 0.076 0.000 0.322 395 F C -0.741 175.039 175.800 -0.032 0.000 1.103 395 F CA -1.187 56.745 58.000 -0.112 0.000 0.926 395 F CB 1.445 40.321 39.000 -0.206 0.000 1.154 395 F HN 0.468 nan 8.300 nan 0.000 0.453 396 M N 5.596 124.670 119.600 -0.875 0.000 2.393 396 M HA 0.343 4.857 4.480 0.056 0.000 0.299 396 M C -2.287 173.561 176.300 -0.755 0.000 1.103 396 M CA -0.549 54.443 55.300 -0.513 0.000 0.910 396 M CB 1.722 34.217 32.600 -0.175 0.000 1.659 396 M HN 0.700 nan 8.290 nan 0.000 0.445 397 D N 5.102 125.306 120.400 -0.327 0.000 2.462 397 D HA 0.363 5.036 4.640 0.056 0.000 0.245 397 D C -1.359 174.946 176.300 0.008 0.000 1.122 397 D CA -0.212 53.708 54.000 -0.134 0.000 0.864 397 D CB 1.026 41.899 40.800 0.123 0.000 1.098 397 D HN 0.646 nan 8.370 nan 0.000 0.541 398 L N 3.772 124.972 121.223 -0.039 0.000 2.342 398 L HA 0.472 4.845 4.340 0.056 0.000 0.285 398 L C 1.171 178.175 176.870 0.225 0.000 1.095 398 L CA -0.239 54.554 54.840 -0.079 0.000 0.843 398 L CB 0.780 42.535 42.059 -0.506 0.000 1.201 398 L HN 0.777 nan 8.230 nan 0.000 0.445 399 G N 1.813 110.901 108.800 0.481 0.000 2.638 399 G HA2 -0.228 3.766 3.960 0.056 0.000 0.269 399 G HA3 -0.228 3.766 3.960 0.056 0.000 0.269 399 G C 0.588 175.694 174.900 0.344 0.000 1.141 399 G CA 0.096 45.510 45.100 0.524 0.000 1.081 399 G HN 0.748 nan 8.290 nan 0.000 0.527 400 S N -0.361 115.510 115.700 0.286 0.000 2.603 400 S HA 0.388 4.892 4.470 0.056 0.000 0.229 400 S C 2.477 177.239 174.600 0.270 0.000 0.972 400 S CA 1.052 59.413 58.200 0.268 0.000 0.935 400 S CB 0.103 63.475 63.200 0.287 0.000 0.769 400 S HN 2.541 nan 8.310 nan 0.000 0.536 401 G N 1.877 110.854 108.800 0.295 0.000 2.634 401 G HA2 -0.406 3.588 3.960 0.056 0.000 0.318 401 G HA3 -0.406 3.588 3.960 0.056 0.000 0.318 401 G C 0.759 175.762 174.900 0.171 0.000 1.207 401 G CA 1.583 46.916 45.100 0.388 0.000 0.987 401 G HN 1.458 nan 8.290 nan 0.000 0.547 402 V N -1.441 118.584 119.914 0.185 0.000 3.444 402 V HA 0.628 4.782 4.120 0.056 0.000 0.308 402 V C 1.815 177.902 176.094 -0.011 0.000 1.371 402 V CA 1.183 63.480 62.300 -0.004 0.000 1.141 402 V CB -0.273 31.529 31.823 -0.036 0.000 1.037 402 V HN 2.870 nan 8.190 nan 0.000 0.433 403 G N 1.321 110.184 108.800 0.104 0.000 2.157 403 G HA2 -0.322 3.672 3.960 0.056 0.000 0.248 403 G HA3 -0.322 3.672 3.960 0.056 0.000 0.248 403 G C 0.613 175.685 174.900 0.288 0.000 0.979 403 G CA 0.492 45.739 45.100 0.246 0.000 0.650 403 G HN 0.494 nan 8.290 nan 0.000 0.529 404 N N 0.280 119.123 118.700 0.239 0.000 2.061 404 N HA -0.163 4.611 4.740 0.056 0.000 0.193 404 N C 2.248 177.862 175.510 0.173 0.000 1.030 404 N CA 1.948 55.117 53.050 0.198 0.000 0.856 404 N CB -0.807 37.780 38.487 0.166 0.000 1.023 404 N HN 0.610 nan 8.380 nan 0.000 0.424 405 C N 0.274 119.700 119.300 0.210 0.000 2.440 405 C HA 0.026 4.519 4.460 0.056 0.000 0.278 405 C C 2.949 178.066 174.990 0.212 0.000 1.295 405 C CA 0.041 59.204 59.018 0.241 0.000 1.738 405 C CB -0.983 26.967 27.740 0.350 0.000 1.987 405 C HN 0.212 nan 8.230 nan 0.000 0.492 406 V N 1.929 122.013 119.914 0.283 0.000 2.270 406 V HA -0.185 3.968 4.120 0.056 0.000 0.245 406 V C 2.639 178.760 176.094 0.046 0.000 1.043 406 V CA 2.433 64.849 62.300 0.194 0.000 1.014 406 V CB -0.902 31.016 31.823 0.159 0.000 0.645 406 V HN 0.564 nan 8.190 nan 0.000 0.447 407 V N -1.401 118.601 119.914 0.147 0.000 2.515 407 V HA -0.297 3.856 4.120 0.056 0.000 0.250 407 V C 2.206 178.346 176.094 0.076 0.000 1.058 407 V CA 2.313 64.692 62.300 0.132 0.000 1.064 407 V CB -0.908 31.046 31.823 0.219 0.000 0.675 407 V HN 0.593 nan 8.190 nan 0.000 0.461 408 Q N 0.549 120.394 119.800 0.076 0.000 2.119 408 Q HA -0.079 4.294 4.340 0.056 0.000 0.201 408 Q C 2.288 178.313 176.000 0.043 0.000 0.972 408 Q CA 1.760 57.613 55.803 0.084 0.000 0.847 408 Q CB -0.350 28.441 28.738 0.088 0.000 0.903 408 Q HN 0.743 nan 8.270 nan 0.000 0.433 409 A N 0.757 123.491 122.820 -0.144 0.000 1.902 409 A HA -0.143 4.210 4.320 0.056 0.000 0.217 409 A C 2.255 179.622 177.584 -0.362 0.000 1.181 409 A CA 1.687 53.377 52.037 -0.580 0.000 0.623 409 A CB -0.979 17.130 19.000 -1.485 0.000 0.818 409 A HN 0.540 nan 8.150 nan 0.000 0.443 410 A N -0.339 122.339 122.820 -0.237 0.000 1.858 410 A HA -0.049 4.305 4.320 0.056 0.000 0.216 410 A C 2.217 179.714 177.584 -0.144 0.000 1.190 410 A CA 1.532 53.458 52.037 -0.186 0.000 0.617 410 A CB -0.660 18.285 19.000 -0.092 0.000 0.827 410 A HN 0.459 nan 8.150 nan 0.000 0.443 411 L N -0.439 120.773 121.223 -0.018 0.000 2.056 411 L HA -0.191 4.183 4.340 0.056 0.000 0.207 411 L C 2.747 179.709 176.870 0.153 0.000 1.078 411 L CA 1.918 56.805 54.840 0.079 0.000 0.749 411 L CB -0.430 41.676 42.059 0.078 0.000 0.901 411 L HN 0.775 nan 8.230 nan 0.000 0.433 412 E N -1.281 118.975 120.200 0.094 0.000 2.385 412 E HA -0.099 4.284 4.350 0.056 0.000 0.194 412 E C 1.651 178.342 176.600 0.151 0.000 1.013 412 E CA 0.799 57.278 56.400 0.132 0.000 0.866 412 E CB 0.150 29.913 29.700 0.106 0.000 0.832 412 E HN 0.473 nan 8.360 nan 0.000 0.500 413 C N 0.074 119.370 119.300 -0.006 0.000 3.392 413 C HA 0.478 4.972 4.460 0.056 0.000 0.301 413 C C 1.328 176.102 174.990 -0.360 0.000 1.354 413 C CA -0.073 58.894 59.018 -0.084 0.000 1.732 413 C CB 0.017 27.657 27.740 -0.167 0.000 2.269 413 C HN 0.621 nan 8.230 nan 0.000 0.673 414 G N 1.459 109.739 108.800 -0.866 0.000 2.295 414 G HA2 -0.259 3.735 3.960 0.056 0.000 0.287 414 G HA3 -0.259 3.735 3.960 0.056 0.000 0.287 414 G C 0.041 174.595 174.900 -0.577 0.000 1.055 414 G CA 0.182 44.462 45.100 -1.367 0.000 0.922 414 G HN 0.603 nan 8.290 nan 0.000 0.503 415 C N -0.365 118.708 119.300 -0.379 0.000 2.679 415 C HA 0.470 4.963 4.460 0.056 0.000 0.417 415 C C 2.415 177.298 174.990 -0.178 0.000 1.302 415 C CA 0.368 59.252 59.018 -0.222 0.000 1.973 415 C CB 0.507 28.147 27.740 -0.167 0.000 2.715 415 C HN 1.077 nan 8.230 nan 0.000 0.628 416 A N 1.584 124.334 122.820 -0.117 0.000 1.969 416 A HA 0.162 4.516 4.320 0.056 0.000 0.218 416 A C 0.489 178.032 177.584 -0.069 0.000 1.169 416 A CA 1.446 53.431 52.037 -0.086 0.000 0.635 416 A CB -0.149 18.814 19.000 -0.062 0.000 0.810 416 A HN 0.812 nan 8.150 nan 0.000 0.445 417 L N -1.239 119.949 121.223 -0.058 0.000 2.543 417 L HA 0.519 4.893 4.340 0.056 0.000 0.265 417 L C -1.388 175.485 176.870 0.006 0.000 0.945 417 L CA 0.003 54.823 54.840 -0.033 0.000 0.869 417 L CB 2.106 44.148 42.059 -0.027 0.000 1.294 417 L HN -0.100 nan 8.230 nan 0.000 0.405 418 S N 5.092 120.790 115.700 -0.003 0.000 2.530 418 S HA 0.655 5.158 4.470 0.056 0.000 0.322 418 S C -1.048 173.552 174.600 -0.000 0.000 1.085 418 S CA -0.275 57.967 58.200 0.069 0.000 1.096 418 S CB 0.679 63.858 63.200 -0.036 0.000 0.988 418 S HN 0.480 nan 8.310 nan 0.000 0.466 419 F N 2.278 122.167 119.950 -0.102 0.000 2.532 419 F HA 0.809 5.367 4.527 0.052 0.000 0.321 419 F C 0.166 175.871 175.800 -0.158 0.000 1.089 419 F CA -0.211 57.657 58.000 -0.220 0.000 0.926 419 F CB 1.501 40.409 39.000 -0.154 0.000 1.168 419 F HN 0.606 nan 8.300 nan 0.000 0.459 420 G N 2.667 110.824 108.800 -1.071 0.000 2.667 420 G HA2 0.522 4.516 3.960 0.056 0.000 0.298 420 G HA3 0.522 4.516 3.960 0.056 0.000 0.298 420 G C -2.276 172.290 174.900 -0.557 0.000 1.377 420 G CA -0.767 44.052 45.100 -0.468 0.000 0.964 420 G HN 0.922 nan 8.290 nan 0.000 0.493 421 C N 1.550 120.786 119.300 -0.107 0.000 2.396 421 C HA 0.875 5.369 4.460 0.056 0.000 0.321 421 C C -0.765 174.350 174.990 0.208 0.000 1.233 421 C CA -0.527 58.535 59.018 0.073 0.000 1.440 421 C CB 1.048 28.966 27.740 0.296 0.000 2.110 421 C HN 0.905 nan 8.230 nan 0.000 0.473 422 E N 3.993 124.275 120.200 0.137 0.000 2.308 422 E HA 0.416 4.799 4.350 0.056 0.000 0.275 422 E C -0.395 176.235 176.600 0.051 0.000 0.890 422 E CA -0.524 55.952 56.400 0.127 0.000 0.754 422 E CB 1.496 31.251 29.700 0.092 0.000 1.207 422 E HN 0.688 nan 8.360 nan 0.000 0.426 423 I N 2.705 123.292 120.570 0.028 0.000 2.867 423 I HA 0.114 4.318 4.170 0.056 0.000 0.265 423 I C 0.169 176.245 176.117 -0.068 0.000 1.162 423 I CA 0.133 61.405 61.300 -0.047 0.000 1.471 423 I CB 0.268 38.202 38.000 -0.111 0.000 1.123 423 I HN 0.530 nan 8.210 nan 0.000 0.440 424 M N 1.466 121.046 119.600 -0.032 0.000 2.248 424 M HA -0.056 4.458 4.480 0.056 0.000 0.345 424 M C 0.815 177.086 176.300 -0.050 0.000 1.243 424 M CA 0.599 55.870 55.300 -0.048 0.000 1.090 424 M CB 0.104 32.708 32.600 0.007 0.000 1.683 424 M HN 0.070 nan 8.290 nan 0.000 0.450 425 D N 1.788 122.157 120.400 -0.053 0.000 2.097 425 D HA -0.144 4.530 4.640 0.056 0.000 0.195 425 D C 1.282 177.554 176.300 -0.047 0.000 0.989 425 D CA 1.443 55.415 54.000 -0.047 0.000 0.827 425 D CB 0.189 40.965 40.800 -0.040 0.000 0.966 425 D HN 0.548 nan 8.370 nan 0.000 0.456 426 D N 0.156 120.537 120.400 -0.032 0.000 2.097 426 D HA -0.100 4.574 4.640 0.056 0.000 0.195 426 D C 1.978 178.213 176.300 -0.108 0.000 0.989 426 D CA 1.211 55.182 54.000 -0.049 0.000 0.827 426 D CB -0.185 40.607 40.800 -0.013 0.000 0.966 426 D HN 0.129 nan 8.370 nan 0.000 0.456 427 A N 0.836 123.582 122.820 -0.123 0.000 1.940 427 A HA -0.166 4.188 4.320 0.056 0.000 0.219 427 A C 2.477 179.975 177.584 -0.144 0.000 1.176 427 A CA 1.794 53.733 52.037 -0.163 0.000 0.631 427 A CB -0.481 18.452 19.000 -0.111 0.000 0.814 427 A HN 0.135 nan 8.150 nan 0.000 0.446 428 S N -0.070 115.562 115.700 -0.114 0.000 2.383 428 S HA -0.119 4.384 4.470 0.056 0.000 0.227 428 S C 1.587 176.104 174.600 -0.139 0.000 1.026 428 S CA 1.203 59.324 58.200 -0.133 0.000 0.981 428 S CB -0.348 62.798 63.200 -0.090 0.000 0.818 428 S HN 0.603 nan 8.310 nan 0.000 0.472 429 D N 1.605 121.941 120.400 -0.108 0.000 2.117 429 D HA -0.014 4.660 4.640 0.056 0.000 0.198 429 D C 1.889 178.120 176.300 -0.116 0.000 0.982 429 D CA 0.781 54.725 54.000 -0.094 0.000 0.828 429 D CB -0.313 40.443 40.800 -0.072 0.000 0.967 429 D HN 0.306 nan 8.370 nan 0.000 0.464 430 L N 0.733 121.871 121.223 -0.142 0.000 2.131 430 L HA -0.131 4.242 4.340 0.056 0.000 0.210 430 L C 2.461 179.226 176.870 -0.175 0.000 1.092 430 L CA 0.931 55.672 54.840 -0.165 0.000 0.759 430 L CB -0.526 41.411 42.059 -0.203 0.000 0.903 430 L HN 0.019 nan 8.230 nan 0.000 0.435 431 T N 0.163 114.583 114.554 -0.222 0.000 2.746 431 T HA -0.137 4.247 4.350 0.056 0.000 0.267 431 T C 1.952 176.508 174.700 -0.241 0.000 1.039 431 T CA 1.082 62.981 62.100 -0.335 0.000 1.142 431 T CB -0.024 68.477 68.868 -0.613 0.000 0.866 431 T HN 0.091 nan 8.240 nan 0.000 0.444 432 I N 0.792 121.265 120.570 -0.162 0.000 2.179 432 I HA -0.066 4.137 4.170 0.056 0.000 0.242 432 I C 2.254 178.381 176.117 0.016 0.000 1.088 432 I CA 1.060 62.346 61.300 -0.025 0.000 1.357 432 I CB -1.296 36.691 38.000 -0.021 0.000 1.051 432 I HN 0.209 nan 8.210 nan 0.000 0.409 433 L N 0.481 121.679 121.223 -0.043 0.000 2.017 433 L HA -0.226 4.147 4.340 0.056 0.000 0.208 433 L C 2.730 179.576 176.870 -0.041 0.000 1.073 433 L CA 1.775 56.585 54.840 -0.050 0.000 0.745 433 L CB -1.222 40.787 42.059 -0.084 0.000 0.894 433 L HN 0.345 nan 8.230 nan 0.000 0.432 434 Q N -1.526 118.244 119.800 -0.049 0.000 2.050 434 Q HA -0.281 4.092 4.340 0.056 0.000 0.202 434 Q C 2.406 178.452 176.000 0.078 0.000 0.980 434 Q CA 1.865 57.655 55.803 -0.021 0.000 0.840 434 Q CB -0.486 28.232 28.738 -0.033 0.000 0.898 434 Q HN 0.571 nan 8.270 nan 0.000 0.424 435 Y N 0.542 120.827 120.300 -0.024 0.000 2.128 435 Y HA -0.276 4.306 4.550 0.053 0.000 0.284 435 Y C 2.066 177.991 175.900 0.041 0.000 1.154 435 Y CA 1.503 59.635 58.100 0.053 0.000 1.149 435 Y CB 0.156 38.675 38.460 0.097 0.000 0.976 435 Y HN 0.201 nan 8.280 nan 0.000 0.505 436 E N 0.566 120.716 120.200 -0.083 0.000 2.058 436 E HA -0.252 4.132 4.350 0.056 0.000 0.194 436 E C 1.984 178.501 176.600 -0.139 0.000 0.997 436 E CA 1.668 57.962 56.400 -0.177 0.000 0.801 436 E CB -0.367 29.288 29.700 -0.074 0.000 0.746 436 E HN 0.594 nan 8.360 nan 0.000 0.450 437 E N 0.418 120.571 120.200 -0.080 0.000 2.072 437 E HA -0.126 4.258 4.350 0.056 0.000 0.191 437 E C 2.042 178.608 176.600 -0.055 0.000 0.985 437 E CA 0.615 56.978 56.400 -0.062 0.000 0.801 437 E CB -0.444 29.215 29.700 -0.069 0.000 0.750 437 E HN 0.165 nan 8.360 nan 0.000 0.452 438 L N 1.034 122.230 121.223 -0.046 0.000 2.051 438 L HA -0.221 4.153 4.340 0.056 0.000 0.214 438 L C 1.944 178.834 176.870 0.033 0.000 1.076 438 L CA 2.109 56.951 54.840 0.003 0.000 0.758 438 L CB -0.466 41.649 42.059 0.093 0.000 0.890 438 L HN 0.044 nan 8.230 nan 0.000 0.433 439 K N -0.604 119.743 120.400 -0.088 0.000 2.057 439 K HA -0.176 4.177 4.320 0.056 0.000 0.207 439 K C 2.075 178.671 176.600 -0.006 0.000 1.049 439 K CA 1.870 58.097 56.287 -0.099 0.000 0.931 439 K CB -0.129 32.214 32.500 -0.260 0.000 0.714 439 K HN 0.351 nan 8.250 nan 0.000 0.440 440 K N 0.252 120.652 120.400 0.001 0.000 2.002 440 K HA -0.065 4.288 4.320 0.056 0.000 0.209 440 K C 2.109 178.801 176.600 0.153 0.000 1.048 440 K CA 1.054 57.390 56.287 0.081 0.000 0.930 440 K CB -0.035 32.506 32.500 0.069 0.000 0.714 440 K HN 0.018 nan 8.250 nan 0.000 0.438 441 R N 0.606 121.186 120.500 0.132 0.000 2.127 441 R HA -0.108 4.266 4.340 0.056 0.000 0.238 441 R C 2.385 178.976 176.300 0.485 0.000 1.134 441 R CA 1.036 57.280 56.100 0.240 0.000 0.975 441 R CB -1.044 29.328 30.300 0.119 0.000 0.865 441 R HN 0.310 nan 8.270 nan 0.000 0.447 442 C N 0.867 120.415 119.300 0.414 0.000 2.429 442 C HA -0.058 4.436 4.460 0.056 0.000 0.277 442 C C 2.563 177.705 174.990 0.253 0.000 1.262 442 C CA 0.666 59.899 59.018 0.358 0.000 1.733 442 C CB -0.502 27.361 27.740 0.205 0.000 2.010 442 C HN 0.463 nan 8.230 nan 0.000 0.483 443 K N 0.062 120.572 120.400 0.184 0.000 2.148 443 K HA -0.130 4.223 4.320 0.056 0.000 0.204 443 K C 1.811 178.585 176.600 0.291 0.000 1.050 443 K CA 0.878 57.278 56.287 0.187 0.000 0.942 443 K CB -0.342 32.249 32.500 0.152 0.000 0.724 443 K HN 0.317 nan 8.250 nan 0.000 0.446 444 L N 0.128 121.392 121.223 0.069 0.000 2.046 444 L HA -0.176 4.198 4.340 0.056 0.000 0.208 444 L C 1.244 178.068 176.870 -0.076 0.000 1.077 444 L CA 1.827 56.394 54.840 -0.454 0.000 0.747 444 L CB -0.298 41.296 42.059 -0.776 0.000 0.896 444 L HN 0.144 nan 8.230 nan 0.000 0.432 445 Y N -0.143 120.308 120.300 0.251 0.000 2.532 445 Y HA 0.398 4.983 4.550 0.059 0.000 0.283 445 Y C 1.643 177.818 175.900 0.458 0.000 1.181 445 Y CA 0.090 58.401 58.100 0.352 0.000 1.256 445 Y CB -0.312 38.374 38.460 0.377 0.000 1.112 445 Y HN 0.262 nan 8.280 nan 0.000 0.521 446 G N 0.908 110.035 108.800 0.545 0.000 2.258 446 G HA2 -0.341 3.653 3.960 0.056 0.000 0.274 446 G HA3 -0.341 3.653 3.960 0.056 0.000 0.274 446 G C 0.100 175.217 174.900 0.362 0.000 1.021 446 G CA 0.163 45.570 45.100 0.512 0.000 0.798 446 G HN 0.331 nan 8.290 nan 0.000 0.507 447 M N -0.505 119.230 119.600 0.224 0.000 2.264 447 M HA 0.347 4.861 4.480 0.056 0.000 0.352 447 M C 0.806 177.094 176.300 -0.020 0.000 1.173 447 M CA -0.669 54.625 55.300 -0.009 0.000 1.075 447 M CB 1.437 33.947 32.600 -0.150 0.000 1.621 447 M HN 0.229 nan 8.290 nan 0.000 0.457 448 R N 2.763 123.237 120.500 -0.044 0.000 2.298 448 R HA 0.411 4.785 4.340 0.056 0.000 0.310 448 R C -1.602 174.721 176.300 0.039 0.000 1.068 448 R CA -0.532 55.568 56.100 -0.000 0.000 0.957 448 R CB 0.621 30.950 30.300 0.048 0.000 1.003 448 R HN 0.607 nan 8.270 nan 0.000 0.454 449 L N 5.737 126.974 121.223 0.023 0.000 2.294 449 L HA 0.361 4.735 4.340 0.056 0.000 0.283 449 L C -0.698 176.188 176.870 0.027 0.000 1.015 449 L CA -0.452 54.416 54.840 0.047 0.000 0.831 449 L CB 1.120 43.228 42.059 0.081 0.000 1.217 449 L HN 0.666 nan 8.230 nan 0.000 0.420 450 N N 2.971 121.662 118.700 -0.016 0.000 2.288 450 N HA 0.016 4.790 4.740 0.056 0.000 0.237 450 N C -0.112 175.390 175.510 -0.014 0.000 1.311 450 N CA -0.125 52.897 53.050 -0.048 0.000 0.909 450 N CB 0.327 38.723 38.487 -0.151 0.000 1.167 450 N HN 0.611 nan 8.380 nan 0.000 0.476 451 N N 0.437 119.124 118.700 -0.022 0.000 2.332 451 N HA -0.066 4.708 4.740 0.056 0.000 0.274 451 N C -1.002 174.486 175.510 -0.038 0.000 1.351 451 N CA 0.499 53.545 53.050 -0.007 0.000 0.875 451 N CB 0.277 38.753 38.487 -0.018 0.000 1.140 451 N HN 0.145 nan 8.380 nan 0.000 0.489 452 V N 2.989 122.879 119.914 -0.039 0.000 2.495 452 V HA 0.356 4.510 4.120 0.056 0.000 0.298 452 V C 0.122 176.007 176.094 -0.348 0.000 1.031 452 V CA -0.635 61.534 62.300 -0.219 0.000 0.871 452 V CB 1.945 33.658 31.823 -0.184 0.000 0.988 452 V HN 0.587 nan 8.190 nan 0.000 0.432 453 E N 3.655 123.563 120.200 -0.487 0.000 2.314 453 E HA 0.668 5.051 4.350 0.056 0.000 0.272 453 E C -2.070 174.092 176.600 -0.730 0.000 0.884 453 E CA -0.514 55.676 56.400 -0.348 0.000 0.753 453 E CB 2.167 31.896 29.700 0.047 0.000 1.213 453 E HN 0.468 nan 8.360 nan 0.000 0.432 454 F N 1.050 120.851 119.950 -0.249 0.000 2.576 454 F HA 0.377 4.939 4.527 0.058 0.000 0.313 454 F C 0.084 175.749 175.800 -0.224 0.000 1.078 454 F CA -0.895 56.863 58.000 -0.403 0.000 0.921 454 F CB 2.462 41.290 39.000 -0.286 0.000 1.232 454 F HN 0.269 nan 8.300 nan 0.000 0.459 455 S N 3.890 119.549 115.700 -0.068 0.000 2.577 455 S HA 0.662 5.165 4.470 0.056 0.000 0.294 455 S C -0.953 173.689 174.600 0.070 0.000 1.161 455 S CA -0.481 57.784 58.200 0.108 0.000 1.143 455 S CB -0.229 63.138 63.200 0.280 0.000 0.991 455 S HN 0.534 nan 8.310 nan 0.000 0.475 456 L N 3.997 125.253 121.223 0.055 0.000 2.352 456 L HA 0.564 4.938 4.340 0.056 0.000 0.269 456 L C 0.709 177.581 176.870 0.003 0.000 1.034 456 L CA -1.079 53.768 54.840 0.011 0.000 0.806 456 L CB 0.802 42.842 42.059 -0.032 0.000 1.244 456 L HN 0.681 nan 8.230 nan 0.000 0.447 457 K N 0.254 120.643 120.400 -0.019 0.000 3.035 457 K HA -0.209 4.145 4.320 0.056 0.000 0.262 457 K C -0.499 176.083 176.600 -0.030 0.000 1.024 457 K CA 0.924 57.191 56.287 -0.033 0.000 0.748 457 K CB -0.947 31.533 32.500 -0.033 0.000 1.247 457 K HN 0.484 nan 8.250 nan 0.000 0.482 458 K N 0.114 120.503 120.400 -0.018 0.000 2.508 458 K HA 0.314 4.668 4.320 0.056 0.000 0.260 458 K C -0.800 175.778 176.600 -0.037 0.000 0.949 458 K CA -0.549 55.729 56.287 -0.015 0.000 0.834 458 K CB 2.265 34.783 32.500 0.030 0.000 1.365 458 K HN 0.037 nan 8.250 nan 0.000 0.437 459 S N 1.255 116.910 115.700 -0.075 0.000 2.584 459 S HA 0.175 4.679 4.470 0.056 0.000 0.273 459 S C 0.888 175.452 174.600 -0.060 0.000 1.311 459 S CA -0.468 57.625 58.200 -0.177 0.000 1.034 459 S CB 0.207 63.295 63.200 -0.186 0.000 0.939 459 S HN 0.475 nan 8.310 nan 0.000 0.513 460 F N 2.753 122.742 119.950 0.066 0.000 2.811 460 F HA 0.390 4.952 4.527 0.058 0.000 0.301 460 F C 0.271 176.101 175.800 0.050 0.000 1.151 460 F CA -0.822 57.229 58.000 0.084 0.000 1.412 460 F CB -1.127 37.942 39.000 0.115 0.000 1.113 460 F HN 0.137 nan 8.300 nan 0.000 0.579 461 V N 2.891 122.921 119.914 0.193 0.000 2.461 461 V HA 0.143 4.296 4.120 0.056 0.000 0.275 461 V C 0.071 176.209 176.094 0.074 0.000 1.047 461 V CA -0.575 61.817 62.300 0.154 0.000 0.955 461 V CB 0.508 32.350 31.823 0.032 0.000 0.988 461 V HN 0.308 nan 8.190 nan 0.000 0.471 462 D N 2.556 122.999 120.400 0.072 0.000 2.800 462 D HA -0.165 4.509 4.640 0.056 0.000 0.232 462 D C 0.168 176.496 176.300 0.046 0.000 1.137 462 D CA 0.749 54.773 54.000 0.039 0.000 0.718 462 D CB -0.754 40.056 40.800 0.016 0.000 1.084 462 D HN 0.688 nan 8.370 nan 0.000 0.432 463 N N 1.014 119.760 118.700 0.077 0.000 2.457 463 N HA 0.114 4.887 4.740 0.056 0.000 0.250 463 N C 1.030 176.574 175.510 0.056 0.000 0.982 463 N CA -0.348 52.754 53.050 0.086 0.000 0.941 463 N CB 0.635 39.215 38.487 0.155 0.000 1.120 463 N HN -0.056 nan 8.380 nan 0.000 0.505 464 N N 2.745 121.465 118.700 0.034 0.000 2.166 464 N HA -0.182 4.591 4.740 0.056 0.000 0.186 464 N C 1.437 176.936 175.510 -0.019 0.000 1.019 464 N CA 1.030 54.083 53.050 0.006 0.000 0.856 464 N CB 0.074 38.564 38.487 0.004 0.000 0.993 464 N HN 0.552 nan 8.380 nan 0.000 0.426 465 R N 1.278 121.773 120.500 -0.008 0.000 2.073 465 R HA 0.051 4.425 4.340 0.056 0.000 0.229 465 R C 2.072 178.258 176.300 -0.191 0.000 1.120 465 R CA 0.742 56.789 56.100 -0.088 0.000 0.967 465 R CB -0.729 29.553 30.300 -0.030 0.000 0.862 465 R HN -0.060 nan 8.270 nan 0.000 0.436 466 V N 1.003 120.875 119.914 -0.070 0.000 2.287 466 V HA -0.272 3.882 4.120 0.056 0.000 0.248 466 V C 2.341 178.372 176.094 -0.106 0.000 1.053 466 V CA 2.116 64.367 62.300 -0.081 0.000 1.027 466 V CB -1.003 30.892 31.823 0.120 0.000 0.646 466 V HN 0.555 nan 8.190 nan 0.000 0.447 467 A N 0.590 123.379 122.820 -0.053 0.000 1.933 467 A HA -0.263 4.091 4.320 0.056 0.000 0.218 467 A C 2.218 179.753 177.584 -0.082 0.000 1.175 467 A CA 1.934 53.940 52.037 -0.053 0.000 0.628 467 A CB -0.491 18.493 19.000 -0.026 0.000 0.814 467 A HN 0.820 nan 8.150 nan 0.000 0.444 468 E N -0.317 119.821 120.200 -0.103 0.000 2.285 468 E HA -0.019 4.365 4.350 0.056 0.000 0.194 468 E C 1.708 178.223 176.600 -0.141 0.000 0.997 468 E CA 0.771 57.107 56.400 -0.106 0.000 0.845 468 E CB -0.301 29.341 29.700 -0.097 0.000 0.782 468 E HN 0.575 nan 8.360 nan 0.000 0.491 469 L N 0.460 121.558 121.223 -0.209 0.000 2.249 469 L HA -0.032 4.342 4.340 0.056 0.000 0.207 469 L C 2.367 179.132 176.870 -0.175 0.000 1.090 469 L CA -0.026 54.670 54.840 -0.240 0.000 0.802 469 L CB -0.234 41.567 42.059 -0.430 0.000 0.947 469 L HN 0.171 nan 8.230 nan 0.000 0.453 470 I N 0.915 121.395 120.570 -0.150 0.000 2.113 470 I HA -0.257 3.947 4.170 0.056 0.000 0.242 470 I C -0.099 175.964 176.117 -0.089 0.000 1.057 470 I CA 2.197 63.431 61.300 -0.111 0.000 1.314 470 I CB -2.443 35.505 38.000 -0.086 0.000 1.022 470 I HN 0.176 nan 8.210 nan 0.000 0.408 471 P HA -0.178 nan 4.420 nan 0.000 0.220 471 P C 1.285 178.549 177.300 -0.060 0.000 1.144 471 P CA 1.408 64.471 63.100 -0.061 0.000 0.800 471 P CB -0.134 31.532 31.700 -0.056 0.000 0.772 472 Q N -2.917 116.838 119.800 -0.074 0.000 2.247 472 Q HA 0.138 4.512 4.340 0.056 0.000 0.211 472 Q C 0.110 176.069 176.000 -0.067 0.000 0.861 472 Q CA -0.062 55.701 55.803 -0.066 0.000 0.949 472 Q CB -0.502 28.193 28.738 -0.071 0.000 1.115 472 Q HN 0.010 nan 8.270 nan 0.000 0.507 473 C N 2.473 121.725 119.300 -0.080 0.000 2.657 473 C HA 0.062 4.556 4.460 0.056 0.000 0.420 473 C C 1.093 176.049 174.990 -0.056 0.000 1.323 473 C CA -0.159 58.810 59.018 -0.081 0.000 1.894 473 C CB 0.272 27.946 27.740 -0.110 0.000 2.681 473 C HN 0.544 nan 8.230 nan 0.000 0.613 474 D N 0.385 120.760 120.400 -0.041 0.000 2.379 474 D HA 0.113 4.787 4.640 0.056 0.000 0.218 474 D C -0.177 176.117 176.300 -0.010 0.000 1.006 474 D CA 0.945 54.932 54.000 -0.021 0.000 0.893 474 D CB 0.605 41.396 40.800 -0.014 0.000 1.019 474 D HN 0.342 nan 8.370 nan 0.000 0.503 475 V N 1.957 121.861 119.914 -0.017 0.000 2.686 475 V HA 0.386 4.540 4.120 0.056 0.000 0.306 475 V C -0.621 175.376 176.094 -0.162 0.000 1.065 475 V CA -0.642 61.655 62.300 -0.005 0.000 0.894 475 V CB 2.789 34.691 31.823 0.131 0.000 1.004 475 V HN -0.064 nan 8.190 nan 0.000 0.424 476 I N 5.436 125.920 120.570 -0.144 0.000 2.436 476 I HA 0.500 4.703 4.170 0.056 0.000 0.289 476 I C -1.063 174.962 176.117 -0.155 0.000 1.010 476 I CA -0.731 60.429 61.300 -0.234 0.000 1.098 476 I CB 1.989 39.902 38.000 -0.145 0.000 1.266 476 I HN 0.409 nan 8.210 nan 0.000 0.434 477 L N 8.207 129.291 121.223 -0.231 0.000 2.329 477 L HA 0.769 5.143 4.340 0.056 0.000 0.279 477 L C -1.158 175.694 176.870 -0.029 0.000 1.014 477 L CA -0.505 54.315 54.840 -0.033 0.000 0.814 477 L CB 1.808 43.939 42.059 0.120 0.000 1.257 477 L HN 0.414 nan 8.230 nan 0.000 0.424 478 V N 5.338 125.260 119.914 0.013 0.000 2.624 478 V HA 0.404 4.558 4.120 0.056 0.000 0.294 478 V C -1.102 174.956 176.094 -0.059 0.000 1.077 478 V CA -0.623 61.663 62.300 -0.024 0.000 0.905 478 V CB 1.635 33.420 31.823 -0.062 0.000 1.025 478 V HN 0.920 nan 8.190 nan 0.000 0.440 479 N N 5.175 123.836 118.700 -0.065 0.000 2.605 479 N HA 0.167 4.940 4.740 0.056 0.000 0.258 479 N C 0.612 175.789 175.510 -0.554 0.000 1.156 479 N CA -0.007 52.985 53.050 -0.096 0.000 1.008 479 N CB 0.357 38.878 38.487 0.056 0.000 1.354 479 N HN 0.796 nan 8.380 nan 0.000 0.509 480 N N 2.565 120.881 118.700 -0.640 0.000 2.322 480 N HA -0.046 4.728 4.740 0.056 0.000 0.216 480 N C 0.879 176.107 175.510 -0.470 0.000 1.144 480 N CA -0.395 51.959 53.050 -1.160 0.000 0.830 480 N CB -0.626 37.520 38.487 -0.568 0.000 1.034 480 N HN 0.381 nan 8.380 nan 0.000 0.484 481 F N 1.206 120.902 119.950 -0.423 0.000 2.120 481 F HA 0.008 4.570 4.527 0.057 0.000 0.300 481 F C 1.319 176.962 175.800 -0.262 0.000 1.095 481 F CA 1.474 59.288 58.000 -0.309 0.000 1.249 481 F CB 0.201 38.888 39.000 -0.522 0.000 0.995 481 F HN 0.109 nan 8.300 nan 0.000 0.480 482 L N -0.554 120.536 121.223 -0.221 0.000 2.769 482 L HA 0.119 4.493 4.340 0.056 0.000 0.240 482 L C -0.334 176.598 176.870 0.102 0.000 1.163 482 L CA -0.536 54.216 54.840 -0.146 0.000 0.962 482 L CB -0.409 41.605 42.059 -0.074 0.000 1.258 482 L HN -0.155 nan 8.230 nan 0.000 0.513 483 F N 1.971 121.844 119.950 -0.128 0.000 2.529 483 F HA 0.085 4.646 4.527 0.057 0.000 0.365 483 F C 1.031 176.777 175.800 -0.090 0.000 1.102 483 F CA -1.558 56.389 58.000 -0.089 0.000 1.271 483 F CB 0.165 39.150 39.000 -0.024 0.000 1.120 483 F HN 0.141 nan 8.300 nan 0.000 0.579 484 D N 0.531 120.967 120.400 0.061 0.000 2.411 484 D HA 0.083 4.757 4.640 0.056 0.000 0.251 484 D C 1.000 177.321 176.300 0.036 0.000 1.201 484 D CA -0.481 53.533 54.000 0.023 0.000 0.996 484 D CB 0.255 41.058 40.800 0.005 0.000 1.101 484 D HN 0.657 nan 8.370 nan 0.000 0.504 485 E N -0.460 119.755 120.200 0.025 0.000 2.085 485 E HA -0.275 4.109 4.350 0.056 0.000 0.194 485 E C 0.930 177.549 176.600 0.032 0.000 0.994 485 E CA 1.547 57.966 56.400 0.033 0.000 0.801 485 E CB -0.007 29.708 29.700 0.025 0.000 0.743 485 E HN 0.440 nan 8.360 nan 0.000 0.453 486 D N 0.596 121.003 120.400 0.012 0.000 2.097 486 D HA -0.172 4.502 4.640 0.056 0.000 0.195 486 D C 2.101 178.396 176.300 -0.008 0.000 0.989 486 D CA 0.794 54.794 54.000 -0.000 0.000 0.827 486 D CB -0.320 40.471 40.800 -0.016 0.000 0.966 486 D HN 0.224 nan 8.370 nan 0.000 0.456 487 L N 1.811 123.010 121.223 -0.041 0.000 2.046 487 L HA -0.125 4.249 4.340 0.056 0.000 0.208 487 L C 1.579 178.489 176.870 0.065 0.000 1.077 487 L CA 1.623 56.421 54.840 -0.070 0.000 0.747 487 L CB -0.803 41.085 42.059 -0.285 0.000 0.896 487 L HN -0.108 nan 8.230 nan 0.000 0.432 488 N N -0.079 118.694 118.700 0.122 0.000 2.223 488 N HA -0.218 4.556 4.740 0.056 0.000 0.185 488 N C 1.849 177.437 175.510 0.130 0.000 1.016 488 N CA 1.152 54.309 53.050 0.179 0.000 0.863 488 N CB -0.197 38.382 38.487 0.153 0.000 0.983 488 N HN 0.286 nan 8.380 nan 0.000 0.429 489 K N 1.618 122.066 120.400 0.080 0.000 2.057 489 K HA 0.005 4.358 4.320 0.056 0.000 0.206 489 K C 1.729 178.344 176.600 0.026 0.000 1.050 489 K CA 1.232 57.545 56.287 0.043 0.000 0.935 489 K CB 0.017 32.532 32.500 0.025 0.000 0.715 489 K HN 0.072 nan 8.250 nan 0.000 0.439 490 K N -0.491 119.937 120.400 0.047 0.000 2.057 490 K HA -0.066 4.288 4.320 0.056 0.000 0.206 490 K C 1.898 178.551 176.600 0.087 0.000 1.050 490 K CA 1.302 57.626 56.287 0.061 0.000 0.935 490 K CB -0.105 32.442 32.500 0.078 0.000 0.715 490 K HN -0.075 nan 8.250 nan 0.000 0.439 491 V N 1.677 121.666 119.914 0.126 0.000 2.343 491 V HA -0.268 3.886 4.120 0.056 0.000 0.247 491 V C 2.322 178.443 176.094 0.044 0.000 1.051 491 V CA 1.910 64.266 62.300 0.094 0.000 1.036 491 V CB -0.414 31.504 31.823 0.158 0.000 0.654 491 V HN 0.411 nan 8.190 nan 0.000 0.451 492 E N 0.400 120.626 120.200 0.042 0.000 2.070 492 E HA -0.346 4.037 4.350 0.056 0.000 0.197 492 E C 2.236 178.714 176.600 -0.203 0.000 1.004 492 E CA 1.890 58.221 56.400 -0.117 0.000 0.805 492 E CB -0.087 29.468 29.700 -0.243 0.000 0.744 492 E HN 0.420 nan 8.360 nan 0.000 0.451 493 K N 1.037 121.362 120.400 -0.124 0.000 2.026 493 K HA -0.111 4.243 4.320 0.056 0.000 0.208 493 K C 1.969 178.524 176.600 -0.075 0.000 1.048 493 K CA 1.493 57.715 56.287 -0.108 0.000 0.929 493 K CB -0.541 31.924 32.500 -0.059 0.000 0.713 493 K HN 0.260 nan 8.250 nan 0.000 0.439 494 I N 0.509 121.057 120.570 -0.036 0.000 2.264 494 I HA -0.261 3.942 4.170 0.056 0.000 0.248 494 I C 1.848 177.934 176.117 -0.051 0.000 1.111 494 I CA 1.070 62.352 61.300 -0.030 0.000 1.382 494 I CB -0.176 37.812 38.000 -0.021 0.000 1.060 494 I HN 0.102 nan 8.210 nan 0.000 0.418 495 L N 0.052 121.244 121.223 -0.051 0.000 2.478 495 L HA -0.120 4.253 4.340 0.056 0.000 0.223 495 L C 2.399 179.240 176.870 -0.049 0.000 1.140 495 L CA 0.229 55.049 54.840 -0.034 0.000 0.842 495 L CB -0.530 41.550 42.059 0.034 0.000 0.953 495 L HN 0.282 nan 8.230 nan 0.000 0.452 496 Q N 0.071 119.818 119.800 -0.089 0.000 2.217 496 Q HA -0.197 4.177 4.340 0.056 0.000 0.209 496 Q C 2.073 178.037 176.000 -0.060 0.000 0.988 496 Q CA 2.071 57.818 55.803 -0.095 0.000 0.878 496 Q CB -0.667 28.003 28.738 -0.114 0.000 0.909 496 Q HN 0.614 nan 8.270 nan 0.000 0.424 497 T N -2.770 111.753 114.554 -0.052 0.000 3.122 497 T HA 0.536 4.919 4.350 0.056 0.000 0.250 497 T C 0.657 175.333 174.700 -0.039 0.000 1.067 497 T CA 0.176 62.250 62.100 -0.043 0.000 0.966 497 T CB 0.100 68.941 68.868 -0.045 0.000 1.002 497 T HN 0.213 nan 8.240 nan 0.000 0.542 498 A N 2.438 125.237 122.820 -0.035 0.000 2.520 498 A HA 0.425 4.779 4.320 0.056 0.000 0.235 498 A C 0.645 178.215 177.584 -0.024 0.000 1.065 498 A CA -0.575 51.444 52.037 -0.032 0.000 0.764 498 A CB 0.147 19.134 19.000 -0.022 0.000 1.002 498 A HN 0.756 nan 8.150 nan 0.000 0.502 499 K N 1.167 121.551 120.400 -0.025 0.000 2.090 499 K HA 0.551 4.905 4.320 0.056 0.000 0.250 499 K C -0.656 175.938 176.600 -0.010 0.000 1.004 499 K CA -0.834 55.442 56.287 -0.018 0.000 0.919 499 K CB 0.747 33.234 32.500 -0.022 0.000 1.045 499 K HN 0.239 nan 8.250 nan 0.000 0.471 500 V N 1.754 121.664 119.914 -0.006 0.000 2.617 500 V HA 0.125 4.279 4.120 0.056 0.000 0.304 500 V C 1.460 177.554 176.094 -0.000 0.000 1.040 500 V CA 1.708 64.007 62.300 -0.000 0.000 1.149 500 V CB -0.017 31.807 31.823 0.002 0.000 0.914 500 V HN 1.158 nan 8.190 nan 0.000 0.487 501 G N 2.834 111.636 108.800 0.004 0.000 2.258 501 G HA2 -0.271 3.722 3.960 0.056 0.000 0.233 501 G HA3 -0.271 3.722 3.960 0.056 0.000 0.233 501 G C 0.611 175.514 174.900 0.006 0.000 1.006 501 G CA -0.014 45.089 45.100 0.006 0.000 0.620 501 G HN 1.035 nan 8.290 nan 0.000 0.511 502 C N 2.934 122.234 119.300 -0.000 0.000 2.642 502 C HA 0.543 5.037 4.460 0.056 0.000 0.420 502 C C 0.788 175.783 174.990 0.009 0.000 1.349 502 C CA 0.046 59.062 59.018 -0.003 0.000 1.821 502 C CB -0.347 27.384 27.740 -0.015 0.000 2.637 502 C HN 0.415 nan 8.230 nan 0.000 0.605 503 K N 6.027 126.437 120.400 0.017 0.000 2.244 503 K HA 0.609 4.963 4.320 0.056 0.000 0.260 503 K C -1.016 175.605 176.600 0.036 0.000 0.951 503 K CA -0.258 56.051 56.287 0.038 0.000 0.826 503 K CB 1.629 34.163 32.500 0.057 0.000 1.108 503 K HN 0.626 nan 8.250 nan 0.000 0.433 504 I N 4.191 124.788 120.570 0.045 0.000 2.378 504 I HA 0.347 4.551 4.170 0.056 0.000 0.291 504 I C -0.313 175.861 176.117 0.095 0.000 0.992 504 I CA -0.776 60.549 61.300 0.041 0.000 1.154 504 I CB 1.280 39.290 38.000 0.018 0.000 1.315 504 I HN 0.374 nan 8.210 nan 0.000 0.448 505 I N 5.980 126.617 120.570 0.111 0.000 2.336 505 I HA 0.445 4.649 4.170 0.056 0.000 0.292 505 I C 0.123 176.347 176.117 0.179 0.000 0.991 505 I CA 0.081 61.492 61.300 0.185 0.000 1.227 505 I CB 1.455 39.558 38.000 0.172 0.000 1.366 505 I HN 0.669 nan 8.210 nan 0.000 0.466 506 S N 5.838 121.693 115.700 0.260 0.000 2.607 506 S HA 0.522 5.026 4.470 0.056 0.000 0.273 506 S C 0.036 174.856 174.600 0.366 0.000 1.148 506 S CA -0.886 57.445 58.200 0.217 0.000 0.833 506 S CB 1.806 65.065 63.200 0.098 0.000 1.130 506 S HN 0.428 nan 8.310 nan 0.000 0.470 507 L N -0.136 121.273 121.223 0.310 0.000 2.513 507 L HA 0.377 4.751 4.340 0.056 0.000 0.222 507 L C 0.114 177.256 176.870 0.453 0.000 1.096 507 L CA 0.858 55.957 54.840 0.432 0.000 0.857 507 L CB -0.620 41.710 42.059 0.452 0.000 1.026 507 L HN 0.617 nan 8.230 nan 0.000 0.469 508 K N 0.125 120.669 120.400 0.240 0.000 2.371 508 K HA 0.258 4.611 4.320 0.056 0.000 0.251 508 K C -0.382 176.055 176.600 -0.271 0.000 0.934 508 K CA -0.351 55.973 56.287 0.061 0.000 0.798 508 K CB 2.673 35.157 32.500 -0.027 0.000 1.204 508 K HN -0.243 nan 8.250 nan 0.000 0.427 509 S N 1.552 116.774 115.700 -0.797 0.000 2.558 509 S HA 0.065 4.569 4.470 0.056 0.000 0.288 509 S C 1.530 175.845 174.600 -0.475 0.000 1.318 509 S CA -0.243 57.361 58.200 -0.992 0.000 1.056 509 S CB 0.197 62.780 63.200 -1.028 0.000 0.853 509 S HN 0.513 nan 8.310 nan 0.000 0.505 510 L N 3.026 123.978 121.223 -0.452 0.000 2.095 510 L HA 0.151 4.525 4.340 0.056 0.000 0.204 510 L C 1.727 178.263 176.870 -0.558 0.000 1.080 510 L CA 0.836 55.441 54.840 -0.391 0.000 0.759 510 L CB -0.215 41.565 42.059 -0.465 0.000 0.914 510 L HN 0.568 nan 8.230 nan 0.000 0.439 511 R N 0.909 120.953 120.500 -0.761 0.000 2.308 511 R HA 0.165 4.539 4.340 0.056 0.000 0.305 511 R C 0.224 176.361 176.300 -0.272 0.000 1.053 511 R CA -0.136 55.571 56.100 -0.655 0.000 0.957 511 R CB 1.166 31.014 30.300 -0.754 0.000 1.022 511 R HN 0.039 nan 8.270 nan 0.000 0.461 512 S N 3.532 119.194 115.700 -0.063 0.000 2.560 512 S HA 0.012 4.515 4.470 0.056 0.000 0.284 512 S C 1.438 176.047 174.600 0.015 0.000 1.327 512 S CA -0.413 57.794 58.200 0.011 0.000 1.055 512 S CB 0.565 63.828 63.200 0.106 0.000 0.868 512 S HN 0.715 nan 8.310 nan 0.000 0.506 513 L N 3.208 124.428 121.223 -0.004 0.000 2.362 513 L HA -0.028 4.346 4.340 0.056 0.000 0.219 513 L C 2.397 179.290 176.870 0.038 0.000 1.134 513 L CA 1.418 56.260 54.840 0.005 0.000 0.807 513 L CB -0.698 41.360 42.059 -0.002 0.000 0.927 513 L HN 0.961 nan 8.230 nan 0.000 0.447 514 T N -4.469 110.118 114.554 0.055 0.000 3.206 514 T HA -0.022 4.362 4.350 0.056 0.000 0.253 514 T C 0.308 175.044 174.700 0.059 0.000 1.042 514 T CA -0.406 61.721 62.100 0.045 0.000 0.931 514 T CB -0.469 68.414 68.868 0.025 0.000 1.029 514 T HN 0.077 nan 8.240 nan 0.000 0.564 515 Y N 2.522 122.810 120.300 -0.020 0.000 2.511 515 Y HA 0.361 4.945 4.550 0.058 0.000 0.332 515 Y C 0.334 176.215 175.900 -0.032 0.000 1.177 515 Y CA 0.013 58.103 58.100 -0.017 0.000 1.422 515 Y CB 0.531 38.981 38.460 -0.017 0.000 1.271 515 Y HN 0.389 nan 8.280 nan 0.000 0.550 516 Q N 5.415 124.921 119.800 -0.490 0.000 2.377 516 Q HA 0.465 4.838 4.340 0.056 0.000 0.279 516 Q C -1.761 173.981 176.000 -0.429 0.000 1.049 516 Q CA -0.815 54.822 55.803 -0.276 0.000 0.825 516 Q CB 1.464 30.113 28.738 -0.148 0.000 1.401 516 Q HN 0.783 nan 8.270 nan 0.000 0.404 517 I N 3.485 123.921 120.570 -0.225 0.000 2.416 517 I HA 0.272 4.476 4.170 0.056 0.000 0.288 517 I C -0.087 176.002 176.117 -0.047 0.000 1.051 517 I CA -0.389 60.806 61.300 -0.175 0.000 1.375 517 I CB 0.669 38.471 38.000 -0.331 0.000 1.407 517 I HN 0.564 nan 8.210 nan 0.000 0.516 518 N N 4.346 122.998 118.700 -0.080 0.000 2.619 518 N HA 0.324 5.098 4.740 0.056 0.000 0.294 518 N C 0.477 175.980 175.510 -0.011 0.000 1.279 518 N CA -0.634 52.375 53.050 -0.069 0.000 0.867 518 N CB 1.083 39.417 38.487 -0.255 0.000 1.329 518 N HN 0.479 nan 8.380 nan 0.000 0.557 519 F N -0.834 119.187 119.950 0.119 0.000 2.325 519 F HA 0.069 4.630 4.527 0.056 0.000 0.299 519 F C 2.145 178.034 175.800 0.150 0.000 1.090 519 F CA 0.520 58.589 58.000 0.115 0.000 1.392 519 F CB -0.649 38.406 39.000 0.092 0.000 1.053 519 F HN 0.597 nan 8.300 nan 0.000 0.521 520 Y N 2.893 122.675 120.300 -0.862 0.000 2.163 520 Y HA -0.212 4.373 4.550 0.057 0.000 0.288 520 Y C 1.568 177.337 175.900 -0.218 0.000 1.136 520 Y CA 1.476 59.244 58.100 -0.554 0.000 1.147 520 Y CB -0.220 37.816 38.460 -0.707 0.000 0.987 520 Y HN 0.259 nan 8.280 nan 0.000 0.509 521 N N -0.073 118.435 118.700 -0.321 0.000 2.251 521 N HA -0.045 4.728 4.740 0.056 0.000 0.217 521 N C 0.964 176.408 175.510 -0.111 0.000 1.124 521 N CA 0.473 53.336 53.050 -0.311 0.000 0.843 521 N CB -0.090 38.236 38.487 -0.268 0.000 1.024 521 N HN 0.291 nan 8.380 nan 0.000 0.501 522 V N 0.407 120.296 119.914 -0.042 0.000 2.636 522 V HA -0.212 3.941 4.120 0.056 0.000 0.258 522 V C 1.202 177.309 176.094 0.021 0.000 1.092 522 V CA 1.888 64.212 62.300 0.038 0.000 1.110 522 V CB -0.191 31.695 31.823 0.104 0.000 0.685 522 V HN 0.338 nan 8.190 nan 0.000 0.481 523 E N -0.426 119.761 120.200 -0.022 0.000 2.472 523 E HA 0.096 4.479 4.350 0.056 0.000 0.196 523 E C 0.817 177.384 176.600 -0.054 0.000 1.033 523 E CA -0.240 56.143 56.400 -0.028 0.000 0.886 523 E CB -0.378 29.299 29.700 -0.037 0.000 0.944 523 E HN 0.588 nan 8.360 nan 0.000 0.492 524 N N 1.994 120.652 118.700 -0.068 0.000 2.447 524 N HA -0.054 4.720 4.740 0.056 0.000 0.263 524 N C 1.009 176.486 175.510 -0.055 0.000 1.226 524 N CA 0.084 53.074 53.050 -0.101 0.000 0.906 524 N CB 0.724 39.171 38.487 -0.067 0.000 1.060 524 N HN 0.105 nan 8.380 nan 0.000 0.468 525 I N 4.344 124.863 120.570 -0.084 0.000 2.454 525 I HA -0.234 3.970 4.170 0.056 0.000 0.254 525 I C 1.448 177.622 176.117 0.094 0.000 1.156 525 I CA 0.935 62.233 61.300 -0.004 0.000 1.433 525 I CB -0.054 37.944 38.000 -0.003 0.000 1.082 525 I HN 0.573 nan 8.210 nan 0.000 0.432 526 F N 0.824 120.657 119.950 -0.195 0.000 2.287 526 F HA -0.279 4.281 4.527 0.056 0.000 0.301 526 F C 2.015 177.595 175.800 -0.366 0.000 1.069 526 F CA 0.364 58.152 58.000 -0.354 0.000 1.372 526 F CB -0.396 38.228 39.000 -0.626 0.000 1.056 526 F HN 0.290 nan 8.300 nan 0.000 0.523 527 N N 0.785 119.470 118.700 -0.026 0.000 2.381 527 N HA -0.132 4.642 4.740 0.056 0.000 0.182 527 N C 0.933 176.410 175.510 -0.056 0.000 1.025 527 N CA 0.904 53.935 53.050 -0.030 0.000 0.888 527 N CB -0.288 38.205 38.487 0.011 0.000 0.965 527 N HN 0.453 nan 8.380 nan 0.000 0.438 528 R N -0.069 120.414 120.500 -0.029 0.000 2.700 528 R HA 0.331 4.704 4.340 0.056 0.000 0.399 528 R C -0.583 175.703 176.300 -0.023 0.000 1.115 528 R CA -0.373 55.716 56.100 -0.020 0.000 1.058 528 R CB -0.298 30.004 30.300 0.003 0.000 1.389 528 R HN -0.055 nan 8.270 nan 0.000 0.582 529 L N 1.632 122.823 121.223 -0.054 0.000 2.296 529 L HA 0.385 4.759 4.340 0.056 0.000 0.286 529 L C -0.565 176.260 176.870 -0.075 0.000 1.023 529 L CA -0.534 54.268 54.840 -0.064 0.000 0.812 529 L CB 1.583 43.579 42.059 -0.106 0.000 1.223 529 L HN 0.118 nan 8.230 nan 0.000 0.421 530 K N 4.412 124.787 120.400 -0.041 0.000 2.276 530 K HA 0.523 4.877 4.320 0.056 0.000 0.285 530 K C -1.484 175.098 176.600 -0.031 0.000 1.062 530 K CA -0.543 55.725 56.287 -0.032 0.000 0.918 530 K CB 0.918 33.414 32.500 -0.006 0.000 1.055 530 K HN 0.515 nan 8.250 nan 0.000 0.477 531 V N 5.285 125.172 119.914 -0.045 0.000 2.398 531 V HA 0.259 4.413 4.120 0.056 0.000 0.286 531 V C -0.537 175.551 176.094 -0.010 0.000 1.026 531 V CA -0.679 61.610 62.300 -0.019 0.000 0.868 531 V CB 1.313 33.101 31.823 -0.057 0.000 0.982 531 V HN 0.813 nan 8.190 nan 0.000 0.443 532 Q N 3.848 123.645 119.800 -0.005 0.000 2.330 532 Q HA 0.528 4.902 4.340 0.056 0.000 0.269 532 Q C -0.567 175.178 176.000 -0.425 0.000 1.022 532 Q CA -0.607 55.069 55.803 -0.211 0.000 0.796 532 Q CB 2.976 31.602 28.738 -0.186 0.000 1.271 532 Q HN 0.645 nan 8.270 nan 0.000 0.450 533 R N 2.034 122.154 120.500 -0.634 0.000 2.486 533 R HA 0.521 4.895 4.340 0.056 0.000 0.286 533 R C -1.389 174.243 176.300 -1.113 0.000 0.999 533 R CA -0.164 55.406 56.100 -0.885 0.000 0.993 533 R CB 0.799 30.704 30.300 -0.658 0.000 1.084 533 R HN 0.580 nan 8.270 nan 0.000 0.487 534 Y N 0.250 120.114 120.300 -0.727 0.000 2.562 534 Y HA 0.247 4.837 4.550 0.065 0.000 0.345 534 Y C -0.412 175.189 175.900 -0.498 0.000 1.045 534 Y CA -1.013 56.703 58.100 -0.641 0.000 1.028 534 Y CB 1.883 39.736 38.460 -1.012 0.000 1.297 534 Y HN 0.511 nan 8.280 nan 0.000 0.463 535 D N 1.948 122.305 120.400 -0.071 0.000 2.255 535 D HA 0.269 4.943 4.640 0.056 0.000 0.249 535 D C -0.430 175.937 176.300 0.111 0.000 1.078 535 D CA -0.180 53.811 54.000 -0.016 0.000 0.896 535 D CB 1.577 42.371 40.800 -0.010 0.000 1.194 535 D HN 0.391 nan 8.370 nan 0.000 0.429 536 L N 2.353 123.617 121.223 0.069 0.000 2.367 536 L HA 0.114 4.488 4.340 0.056 0.000 0.275 536 L C 1.144 177.968 176.870 -0.077 0.000 1.129 536 L CA -0.083 54.753 54.840 -0.007 0.000 0.839 536 L CB 0.567 42.509 42.059 -0.195 0.000 1.133 536 L HN 0.094 nan 8.230 nan 0.000 0.453 537 K N 2.369 122.719 120.400 -0.083 0.000 2.120 537 K HA 0.157 4.511 4.320 0.056 0.000 0.245 537 K C -0.171 176.310 176.600 -0.199 0.000 1.024 537 K CA -0.875 55.355 56.287 -0.096 0.000 0.906 537 K CB 0.488 32.960 32.500 -0.046 0.000 1.051 537 K HN 0.405 nan 8.250 nan 0.000 0.491 538 E N 2.062 122.140 120.200 -0.203 0.000 2.452 538 E HA -0.084 4.300 4.350 0.056 0.000 0.261 538 E C -0.599 175.815 176.600 -0.310 0.000 0.987 538 E CA 0.523 56.730 56.400 -0.322 0.000 0.926 538 E CB 0.066 29.575 29.700 -0.318 0.000 0.934 538 E HN 0.469 nan 8.360 nan 0.000 0.452 539 D N 1.872 122.043 120.400 -0.381 0.000 2.697 539 D HA -0.146 4.528 4.640 0.056 0.000 0.238 539 D C 0.221 176.335 176.300 -0.310 0.000 1.152 539 D CA 0.975 54.799 54.000 -0.293 0.000 0.666 539 D CB -1.299 39.399 40.800 -0.171 0.000 1.037 539 D HN 0.269 nan 8.370 nan 0.000 0.423 540 S N -1.672 113.766 115.700 -0.438 0.000 2.456 540 S HA 0.160 4.663 4.470 0.056 0.000 0.224 540 S C 1.040 175.261 174.600 -0.632 0.000 1.035 540 S CA 0.542 58.427 58.200 -0.525 0.000 0.940 540 S CB 0.877 63.580 63.200 -0.829 0.000 0.799 540 S HN 0.428 nan 8.310 nan 0.000 0.508 541 V N -0.097 119.339 119.914 -0.797 0.000 3.001 541 V HA 0.641 4.795 4.120 0.056 0.000 0.314 541 V C 0.937 176.521 176.094 -0.849 0.000 1.099 541 V CA -0.379 61.295 62.300 -1.043 0.000 0.989 541 V CB 1.647 32.259 31.823 -2.019 0.000 1.040 541 V HN 0.172 nan 8.190 nan 0.000 0.434 542 S N 0.708 116.024 115.700 -0.641 0.000 2.453 542 S HA -0.124 4.380 4.470 0.056 0.000 0.231 542 S C 1.222 175.732 174.600 -0.150 0.000 1.005 542 S CA 1.281 59.316 58.200 -0.275 0.000 0.949 542 S CB -0.756 62.398 63.200 -0.078 0.000 0.774 542 S HN 1.266 nan 8.310 nan 0.000 0.510 543 W N 1.331 122.540 121.300 -0.151 0.000 3.256 543 W HA 0.581 5.275 4.660 0.057 0.000 0.269 543 W C 0.514 176.976 176.519 -0.095 0.000 1.310 543 W CA -0.023 57.256 57.345 -0.111 0.000 1.673 543 W CB -0.553 28.827 29.460 -0.133 0.000 1.115 543 W HN 0.187 nan 8.180 nan 0.000 0.686 544 T N -1.091 113.284 114.554 -0.297 0.000 2.942 544 T HA 0.107 4.491 4.350 0.056 0.000 0.327 544 T C -0.133 174.461 174.700 -0.177 0.000 1.360 544 T CA -0.343 61.667 62.100 -0.151 0.000 1.055 544 T CB 1.003 69.801 68.868 -0.117 0.000 1.261 544 T HN 0.127 nan 8.240 nan 0.000 0.485 545 H N 2.480 121.464 119.070 -0.144 0.000 2.343 545 H HA 0.398 4.988 4.556 0.057 0.000 0.303 545 H C 0.921 176.165 175.328 -0.140 0.000 1.068 545 H CA 2.002 57.971 56.048 -0.131 0.000 1.359 545 H CB 0.230 29.947 29.762 -0.075 0.000 1.402 545 H HN 0.589 nan 8.280 nan 0.000 0.515 546 S N -1.446 114.139 115.700 -0.192 0.000 2.685 546 S HA 0.650 5.154 4.470 0.056 0.000 0.282 546 S C 0.258 174.788 174.600 -0.118 0.000 1.159 546 S CA -0.352 57.711 58.200 -0.227 0.000 0.833 546 S CB 1.923 65.026 63.200 -0.162 0.000 1.151 546 S HN 1.028 nan 8.310 nan 0.000 0.485 547 G N -0.676 108.064 108.800 -0.100 0.000 2.760 547 G HA2 0.422 4.416 3.960 0.056 0.000 0.246 547 G HA3 0.422 4.416 3.960 0.056 0.000 0.246 547 G C 0.624 175.492 174.900 -0.052 0.000 1.359 547 G CA 0.130 45.202 45.100 -0.046 0.000 0.861 547 G HN 2.841 nan 8.290 nan 0.000 0.541 548 G N -1.164 107.643 108.800 0.012 0.000 2.757 548 G HA2 0.551 4.544 3.960 0.056 0.000 0.638 548 G HA3 0.551 4.544 3.960 0.056 0.000 0.638 548 G C -0.268 174.651 174.900 0.032 0.000 1.344 548 G CA 0.917 46.048 45.100 0.052 0.000 0.855 548 G HN 2.663 nan 8.290 nan 0.000 0.537 549 E N -1.690 118.559 120.200 0.081 0.000 2.454 549 E HA 0.779 5.163 4.350 0.056 0.000 0.279 549 E C -0.914 175.784 176.600 0.163 0.000 1.029 549 E CA -1.010 55.406 56.400 0.026 0.000 0.831 549 E CB 2.074 31.705 29.700 -0.116 0.000 1.405 549 E HN 1.876 nan 8.360 nan 0.000 0.463 550 Y N -1.679 118.586 120.300 -0.057 0.000 2.638 550 Y HA 0.714 5.298 4.550 0.056 0.000 0.335 550 Y C -1.997 173.887 175.900 -0.026 0.000 1.155 550 Y CA -1.246 56.926 58.100 0.121 0.000 1.046 550 Y CB 1.224 39.856 38.460 0.286 0.000 1.303 550 Y HN 0.543 nan 8.280 nan 0.000 0.460 551 Y N 1.409 121.898 120.300 0.314 0.000 2.536 551 Y HA 0.734 5.317 4.550 0.055 0.000 0.347 551 Y C -0.744 175.319 175.900 0.272 0.000 1.000 551 Y CA -1.521 56.682 58.100 0.172 0.000 1.051 551 Y CB 2.362 40.856 38.460 0.057 0.000 1.259 551 Y HN 0.581 nan 8.280 nan 0.000 0.468 552 I N 2.026 122.826 120.570 0.383 0.000 2.439 552 I HA 0.340 4.544 4.170 0.056 0.000 0.285 552 I C -0.931 175.300 176.117 0.190 0.000 1.021 552 I CA -0.402 61.079 61.300 0.300 0.000 1.091 552 I CB 1.549 39.752 38.000 0.338 0.000 1.242 552 I HN 0.502 nan 8.210 nan 0.000 0.439 553 S N 3.832 119.603 115.700 0.117 0.000 2.456 553 S HA 0.481 4.985 4.470 0.056 0.000 0.316 553 S C -0.141 174.478 174.600 0.032 0.000 1.089 553 S CA -0.566 57.657 58.200 0.038 0.000 1.101 553 S CB 1.567 64.745 63.200 -0.037 0.000 0.995 553 S HN 0.502 nan 8.310 nan 0.000 0.468 554 T N 2.554 117.122 114.554 0.024 0.000 2.795 554 T HA 0.339 4.723 4.350 0.056 0.000 0.282 554 T C 0.070 174.774 174.700 0.007 0.000 0.980 554 T CA -0.505 61.609 62.100 0.023 0.000 1.012 554 T CB 1.043 69.930 68.868 0.032 0.000 0.936 554 T HN 0.339 nan 8.240 nan 0.000 0.457 555 V N 5.872 125.790 119.914 0.008 0.000 2.415 555 V HA 0.189 4.343 4.120 0.056 0.000 0.267 555 V C 0.298 176.396 176.094 0.006 0.000 1.042 555 V CA -0.279 62.024 62.300 0.005 0.000 1.000 555 V CB 0.014 31.840 31.823 0.006 0.000 1.015 555 V HN 0.757 nan 8.190 nan 0.000 0.478 556 M N 3.233 122.836 119.600 0.005 0.000 2.444 556 M HA 0.338 4.852 4.480 0.056 0.000 0.319 556 M C 1.226 177.533 176.300 0.012 0.000 1.183 556 M CA -0.578 54.727 55.300 0.009 0.000 1.032 556 M CB 0.999 33.604 32.600 0.009 0.000 1.569 556 M HN 0.708 nan 8.290 nan 0.000 0.468 557 E N 1.509 121.719 120.200 0.015 0.000 2.051 557 E HA -0.119 4.265 4.350 0.056 0.000 0.192 557 E C -0.460 176.155 176.600 0.026 0.000 0.991 557 E CA 1.544 57.955 56.400 0.018 0.000 0.799 557 E CB 0.335 30.046 29.700 0.018 0.000 0.748 557 E HN 0.591 nan 8.360 nan 0.000 0.449 558 D N -0.037 120.381 120.400 0.031 0.000 2.268 558 D HA 0.213 4.887 4.640 0.056 0.000 0.249 558 D C -0.546 175.783 176.300 0.048 0.000 1.008 558 D CA -0.626 53.402 54.000 0.047 0.000 0.939 558 D CB 1.755 42.586 40.800 0.052 0.000 1.170 558 D HN -0.048 nan 8.370 nan 0.000 0.468 559 V N 1.152 121.110 119.914 0.074 0.000 2.999 559 V HA -0.066 4.087 4.120 0.056 0.000 0.307 559 V C 0.682 176.803 176.094 0.045 0.000 1.084 559 V CA 0.096 62.428 62.300 0.055 0.000 1.155 559 V CB 0.680 32.571 31.823 0.113 0.000 0.975 559 V HN 0.502 nan 8.190 nan 0.000 0.490 560 D N 2.835 123.222 120.400 -0.022 0.000 2.344 560 D HA 0.035 4.708 4.640 0.056 0.000 0.253 560 D C 1.102 177.408 176.300 0.010 0.000 1.255 560 D CA -0.156 53.835 54.000 -0.014 0.000 0.894 560 D CB 0.968 41.737 40.800 -0.053 0.000 1.067 560 D HN 0.507 nan 8.370 nan 0.000 0.492 561 E N 1.678 121.949 120.200 0.118 0.000 2.331 561 E HA -0.144 4.240 4.350 0.056 0.000 0.199 561 E C 1.613 178.349 176.600 0.226 0.000 1.008 561 E CA 0.600 57.155 56.400 0.258 0.000 0.843 561 E CB 0.037 29.855 29.700 0.195 0.000 0.761 561 E HN 0.570 nan 8.360 nan 0.000 0.507 562 S N -0.368 115.391 115.700 0.099 0.000 2.527 562 S HA 0.065 4.568 4.470 0.056 0.000 0.222 562 S C 1.933 176.564 174.600 0.052 0.000 0.985 562 S CA -0.022 58.227 58.200 0.081 0.000 0.921 562 S CB -0.187 63.040 63.200 0.044 0.000 0.772 562 S HN 0.174 nan 8.310 nan 0.000 0.529 563 L N -0.292 120.911 121.223 -0.033 0.000 2.478 563 L HA 0.201 4.575 4.340 0.056 0.000 0.223 563 L C 1.539 178.330 176.870 -0.132 0.000 1.140 563 L CA 0.651 55.439 54.840 -0.086 0.000 0.842 563 L CB -0.516 41.472 42.059 -0.119 0.000 0.953 563 L HN 0.294 nan 8.230 nan 0.000 0.452 564 F N -0.521 119.463 119.950 0.056 0.000 2.502 564 F HA -0.042 4.519 4.527 0.056 0.000 0.298 564 F C 1.608 177.424 175.800 0.028 0.000 1.111 564 F CA 0.174 58.198 58.000 0.040 0.000 1.445 564 F CB 0.002 39.026 39.000 0.039 0.000 1.081 564 F HN -0.065 nan 8.300 nan 0.000 0.558 565 S N -0.641 115.164 115.700 0.175 0.000 2.713 565 S HA 0.350 4.853 4.470 0.056 0.000 0.283 565 S C -2.283 172.354 174.600 0.062 0.000 1.161 565 S CA -1.303 56.962 58.200 0.108 0.000 0.999 565 S CB 0.896 64.152 63.200 0.093 0.000 1.039 565 S HN -0.270 nan 8.310 nan 0.000 0.548 566 P HA 0.147 nan 4.420 nan 0.000 0.264 566 P C -0.810 176.505 177.300 0.025 0.000 1.183 566 P CA 0.176 63.292 63.100 0.027 0.000 0.763 566 P CB 0.385 32.099 31.700 0.025 0.000 0.807 567 A N 3.145 125.976 122.820 0.019 0.000 2.564 567 A HA 0.453 4.807 4.320 0.056 0.000 0.279 567 A C 1.579 179.173 177.584 0.017 0.000 1.232 567 A CA 0.520 52.572 52.037 0.024 0.000 0.950 567 A CB -0.399 18.626 19.000 0.041 0.000 1.138 567 A HN 0.472 nan 8.150 nan 0.000 0.526 568 A N 0.002 122.829 122.820 0.012 0.000 2.167 568 A HA 0.140 4.494 4.320 0.056 0.000 0.214 568 A C 1.452 179.042 177.584 0.011 0.000 1.151 568 A CA 0.305 52.348 52.037 0.009 0.000 0.735 568 A CB -0.126 18.879 19.000 0.007 0.000 0.802 568 A HN 0.357 nan 8.150 nan 0.000 0.467 577 P HA 0.436 nan 4.420 nan 0.000 0.271 577 P C -0.092 177.218 177.300 0.016 0.000 1.244 577 P CA -0.434 62.691 63.100 0.042 0.000 0.793 577 P CB 0.623 32.361 31.700 0.063 0.000 0.984 578 V N 0.990 120.868 119.914 -0.059 0.000 2.811 578 V HA 0.105 4.259 4.120 0.056 0.000 0.302 578 V C 1.090 177.028 176.094 -0.260 0.000 1.063 578 V CA -0.027 62.172 62.300 -0.169 0.000 1.088 578 V CB 0.078 31.738 31.823 -0.272 0.000 0.982 578 V HN 0.514 nan 8.190 nan 0.000 0.485 579 K N 2.221 122.476 120.400 -0.242 0.000 2.210 579 K HA 0.599 4.953 4.320 0.056 0.000 0.236 579 K C -1.410 174.965 176.600 -0.375 0.000 1.016 579 K CA -0.591 55.589 56.287 -0.179 0.000 0.913 579 K CB 1.283 33.728 32.500 -0.093 0.000 1.141 579 K HN 0.519 nan 8.250 nan 0.000 0.462 580 Y N -0.417 119.877 120.300 -0.011 0.000 2.587 580 Y HA 0.232 4.818 4.550 0.059 0.000 0.337 580 Y C 0.506 176.410 175.900 0.007 0.000 1.065 580 Y CA -0.891 57.219 58.100 0.017 0.000 1.126 580 Y CB 1.325 39.819 38.460 0.057 0.000 1.279 580 Y HN 0.429 nan 8.280 nan 0.000 0.489 581 T N 1.738 116.401 114.554 0.182 0.000 2.898 581 T HA 0.258 4.642 4.350 0.056 0.000 0.301 581 T C 0.238 175.002 174.700 0.106 0.000 1.049 581 T CA -0.464 61.695 62.100 0.098 0.000 1.095 581 T CB 0.560 69.476 68.868 0.081 0.000 0.976 581 T HN 0.454 nan 8.240 nan 0.000 0.539 582 R N 0.000 120.524 120.500 0.040 0.000 2.786 582 R HA 0.000 4.374 4.340 0.056 0.000 0.208 582 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 582 R CB 0.000 30.262 30.300 -0.064 0.000 0.687 582 R HN 0.000 nan 8.270 nan 0.000 0.535