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 1fgu_1_B DATA FIRST_RESID 181 DATA SEQUENCE MSKVVPIASL TPYQSKWTIC ARVTNKSQIR TWSNSRGEGK LFSLELVDES DATA SEQUENCE GEIRATAFNE QVDKFFPLIE VNKVYYFSKG TLKIANKQFT AVKNDYEMTF DATA SEQUENCE NNETSVMPCX XXXXXXXVQF DFTGIDDLEN KSKDSLVDII GICKSYEDAT DATA SEQUENCE KITVRSNNRE VAKRNIYLMD TSGKVVTATL WGEDADKFDG SRQPVLAIKG DATA SEQUENCE ARVSDFGGRS LSVLSSSTII ANPDIPEAYK LRGWFDAEGQ ALDGVS 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 181 M HA 0.000 nan 4.480 nan 0.000 0.227 181 M C 0.000 176.200 176.300 -0.166 0.000 1.140 181 M CA 0.000 55.171 55.300 -0.215 0.000 0.988 181 M CB 0.000 32.348 32.600 -0.421 0.000 1.302 182 S N 1.201 116.875 115.700 -0.043 0.000 2.489 182 S HA 0.302 4.772 4.470 -0.000 0.000 0.237 182 S C 0.684 175.325 174.600 0.069 0.000 1.220 182 S CA -0.525 57.706 58.200 0.052 0.000 1.231 182 S CB -0.193 63.044 63.200 0.062 0.000 0.900 182 S HN 0.502 nan 8.310 nan 0.000 0.492 183 K N 0.530 120.970 120.400 0.067 0.000 2.500 183 K HA 0.211 4.531 4.320 -0.000 0.000 0.206 183 K C 0.521 177.194 176.600 0.121 0.000 1.034 183 K CA -0.309 56.023 56.287 0.074 0.000 1.179 183 K CB -0.189 32.340 32.500 0.048 0.000 0.884 183 K HN 0.318 nan 8.250 nan 0.000 0.493 184 V N -1.206 118.804 119.914 0.160 0.000 2.924 184 V HA 0.337 4.456 4.120 -0.000 0.000 0.305 184 V C -0.011 176.176 176.094 0.155 0.000 1.073 184 V CA -0.674 61.746 62.300 0.200 0.000 1.098 184 V CB 1.473 33.441 31.823 0.242 0.000 1.000 184 V HN 0.078 nan 8.190 nan 0.000 0.484 185 V N 4.977 124.989 119.914 0.163 0.000 2.914 185 V HA 0.650 4.770 4.120 -0.000 0.000 0.314 185 V C -2.360 173.777 176.094 0.072 0.000 1.084 185 V CA -2.205 60.161 62.300 0.109 0.000 0.963 185 V CB 2.448 34.337 31.823 0.110 0.000 1.025 185 V HN 1.101 nan 8.190 nan 0.000 0.432 186 P HA 0.086 nan 4.420 nan 0.000 0.262 186 P C 1.251 178.540 177.300 -0.019 0.000 1.182 186 P CA 0.420 63.530 63.100 0.017 0.000 0.761 186 P CB 0.707 32.414 31.700 0.012 0.000 0.795 187 I N 2.717 123.270 120.570 -0.030 0.000 2.185 187 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 187 I C 2.317 178.379 176.117 -0.091 0.000 1.088 187 I CA 2.155 63.404 61.300 -0.085 0.000 1.347 187 I CB -0.548 37.412 38.000 -0.067 0.000 1.041 187 I HN 0.401 nan 8.210 nan 0.000 0.415 188 A N 0.224 123.016 122.820 -0.046 0.000 2.076 188 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 188 A C 2.355 179.925 177.584 -0.024 0.000 1.160 188 A CA 2.007 54.029 52.037 -0.025 0.000 0.653 188 A CB -0.656 18.339 19.000 -0.010 0.000 0.801 188 A HN 0.590 nan 8.150 nan 0.000 0.455 189 S N -0.511 115.166 115.700 -0.039 0.000 2.489 189 S HA 0.194 4.664 4.470 -0.000 0.000 0.228 189 S C 0.624 175.173 174.600 -0.086 0.000 0.995 189 S CA -0.232 57.946 58.200 -0.036 0.000 0.934 189 S CB -0.731 62.461 63.200 -0.013 0.000 0.771 189 S HN 0.399 nan 8.310 nan 0.000 0.522 190 L N 2.977 124.099 121.223 -0.169 0.000 2.456 190 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 190 L C 0.541 177.200 176.870 -0.352 0.000 1.189 190 L CA -0.129 54.528 54.840 -0.304 0.000 0.846 190 L CB 0.177 41.923 42.059 -0.522 0.000 1.111 190 L HN 0.281 nan 8.230 nan 0.000 0.475 191 T N -0.296 114.020 114.554 -0.398 0.000 2.883 191 T HA 0.619 4.969 4.350 -0.000 0.000 0.296 191 T C -2.838 171.591 174.700 -0.452 0.000 1.117 191 T CA -1.804 59.945 62.100 -0.586 0.000 1.006 191 T CB 2.081 70.772 68.868 -0.294 0.000 1.191 191 T HN 0.342 nan 8.240 nan 0.000 0.508 192 P HA 0.246 nan 4.420 nan 0.000 0.279 192 P C -0.405 176.824 177.300 -0.117 0.000 1.252 192 P CA -0.256 62.632 63.100 -0.354 0.000 0.811 192 P CB 0.143 31.578 31.700 -0.442 0.000 1.035 193 Y N -3.379 116.927 120.300 0.009 0.000 4.604 193 Y HA -0.263 4.286 4.550 -0.000 0.000 0.230 193 Y C 1.114 177.036 175.900 0.038 0.000 1.066 193 Y CA 0.426 58.542 58.100 0.027 0.000 1.990 193 Y CB -1.962 36.506 38.460 0.013 0.000 1.619 193 Y HN 0.438 nan 8.280 nan 0.000 0.649 194 Q N 0.750 120.643 119.800 0.154 0.000 2.432 194 Q HA 0.082 4.422 4.340 -0.000 0.000 0.264 194 Q C 1.275 177.374 176.000 0.164 0.000 1.035 194 Q CA 0.558 56.452 55.803 0.152 0.000 0.908 194 Q CB 1.042 29.886 28.738 0.177 0.000 1.280 194 Q HN 0.395 nan 8.270 nan 0.000 0.455 195 S N 2.386 118.162 115.700 0.127 0.000 2.389 195 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 195 S C 0.470 175.109 174.600 0.066 0.000 1.048 195 S CA 1.680 59.933 58.200 0.089 0.000 1.117 195 S CB -0.081 63.164 63.200 0.075 0.000 1.020 195 S HN 0.641 nan 8.310 nan 0.000 0.430 196 K N -0.263 120.187 120.400 0.083 0.000 2.712 196 K HA 0.179 4.499 4.320 -0.000 0.000 0.274 196 K C -2.334 174.285 176.600 0.032 0.000 1.025 196 K CA -0.541 55.721 56.287 -0.041 0.000 0.904 196 K CB 0.594 33.060 32.500 -0.057 0.000 1.392 196 K HN 0.559 nan 8.250 nan 0.000 0.392 197 W N 0.911 122.229 121.300 0.030 0.000 3.118 197 W HA 0.665 5.324 4.660 -0.000 0.000 0.328 197 W C -1.282 175.276 176.519 0.065 0.000 1.239 197 W CA -0.819 56.551 57.345 0.042 0.000 1.176 197 W CB 0.905 30.385 29.460 0.033 0.000 1.433 197 W HN 0.652 nan 8.180 nan 0.000 0.562 198 T N 0.885 115.698 114.554 0.431 0.000 2.933 198 T HA 0.694 5.044 4.350 -0.000 0.000 0.305 198 T C -0.877 174.122 174.700 0.499 0.000 1.092 198 T CA -0.626 61.717 62.100 0.405 0.000 1.008 198 T CB 1.794 70.783 68.868 0.203 0.000 1.102 198 T HN 0.832 nan 8.240 nan 0.000 0.469 199 I N 0.262 121.156 120.570 0.540 0.000 2.892 199 I HA 0.859 5.029 4.170 -0.000 0.000 0.306 199 I C -0.908 175.392 176.117 0.305 0.000 1.078 199 I CA -1.142 60.386 61.300 0.379 0.000 1.032 199 I CB 2.047 40.230 38.000 0.304 0.000 1.229 199 I HN 0.825 nan 8.210 nan 0.000 0.435 200 C N 5.011 124.396 119.300 0.141 0.000 2.340 200 C HA 0.977 5.437 4.460 -0.000 0.000 0.323 200 C C 0.046 175.067 174.990 0.053 0.000 1.260 200 C CA 0.426 59.393 59.018 -0.086 0.000 1.464 200 C CB -0.113 27.468 27.740 -0.265 0.000 2.156 200 C HN 1.124 nan 8.230 nan 0.000 0.476 201 A N 5.499 128.412 122.820 0.155 0.000 2.601 201 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 201 A C -1.335 176.409 177.584 0.267 0.000 1.075 201 A CA -0.653 51.498 52.037 0.190 0.000 0.671 201 A CB 1.036 20.156 19.000 0.200 0.000 1.277 201 A HN 0.874 nan 8.150 nan 0.000 0.417 202 R N 1.016 121.619 120.500 0.172 0.000 2.221 202 R HA 0.494 4.833 4.340 -0.000 0.000 0.327 202 R C -1.061 175.369 176.300 0.216 0.000 1.033 202 R CA -0.342 55.864 56.100 0.176 0.000 0.887 202 R CB 0.780 31.127 30.300 0.078 0.000 1.057 202 R HN 0.513 nan 8.270 nan 0.000 0.455 203 V N 5.366 125.477 119.914 0.329 0.000 2.359 203 V HA -0.040 4.080 4.120 -0.000 0.000 0.248 203 V C 1.642 177.833 176.094 0.163 0.000 1.091 203 V CA 0.571 63.029 62.300 0.264 0.000 1.103 203 V CB 0.269 32.310 31.823 0.363 0.000 1.176 203 V HN 0.910 nan 8.190 nan 0.000 0.488 204 T N 0.362 114.976 114.554 0.100 0.000 3.194 204 T HA 0.122 4.472 4.350 -0.000 0.000 0.251 204 T C 0.570 175.305 174.700 0.058 0.000 1.132 204 T CA -0.036 62.104 62.100 0.067 0.000 1.028 204 T CB -0.330 68.562 68.868 0.040 0.000 0.976 204 T HN 0.540 nan 8.240 nan 0.000 0.535 205 N N 0.951 119.694 118.700 0.071 0.000 3.270 205 N HA 0.189 4.929 4.740 -0.000 0.000 0.227 205 N C -2.037 173.526 175.510 0.090 0.000 1.071 205 N CA -0.476 52.612 53.050 0.064 0.000 1.073 205 N CB 2.172 40.683 38.487 0.039 0.000 1.633 205 N HN 0.397 nan 8.380 nan 0.000 0.664 206 K N 1.021 121.484 120.400 0.105 0.000 2.397 206 K HA 0.539 4.859 4.320 -0.000 0.000 0.253 206 K C 0.002 176.699 176.600 0.161 0.000 0.932 206 K CA -0.428 55.957 56.287 0.163 0.000 0.795 206 K CB 1.364 33.953 32.500 0.148 0.000 1.159 206 K HN 0.552 nan 8.250 nan 0.000 0.424 207 S N 2.540 118.365 115.700 0.209 0.000 2.681 207 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 207 S C 0.242 174.992 174.600 0.250 0.000 1.209 207 S CA -0.698 57.603 58.200 0.168 0.000 0.988 207 S CB 1.257 64.527 63.200 0.117 0.000 1.006 207 S HN 0.648 nan 8.310 nan 0.000 0.558 208 Q N -0.128 119.782 119.800 0.182 0.000 2.225 208 Q HA 0.472 4.812 4.340 -0.000 0.000 0.177 208 Q C -0.178 175.867 176.000 0.075 0.000 1.073 208 Q CA -0.421 55.506 55.803 0.206 0.000 1.134 208 Q CB 0.257 29.068 28.738 0.122 0.000 1.210 208 Q HN 0.764 nan 8.270 nan 0.000 0.599 209 I N 1.711 122.208 120.570 -0.121 0.000 2.325 209 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 209 I C -0.000 176.047 176.117 -0.116 0.000 1.019 209 I CA -0.155 60.985 61.300 -0.267 0.000 1.302 209 I CB 0.796 38.475 38.000 -0.534 0.000 1.401 209 I HN 0.157 nan 8.210 nan 0.000 0.485 210 R N 4.072 124.528 120.500 -0.074 0.000 2.255 210 R HA 0.348 4.687 4.340 -0.000 0.000 0.326 210 R C -0.230 176.061 176.300 -0.015 0.000 0.986 210 R CA -0.463 55.621 56.100 -0.027 0.000 0.847 210 R CB 1.351 31.644 30.300 -0.012 0.000 1.111 210 R HN 0.622 nan 8.270 nan 0.000 0.452 211 T N 0.501 115.035 114.554 -0.034 0.000 2.867 211 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 211 T C -0.307 174.395 174.700 0.003 0.000 1.000 211 T CA -0.843 61.183 62.100 -0.123 0.000 1.042 211 T CB 0.978 69.769 68.868 -0.127 0.000 0.973 211 T HN 0.687 nan 8.240 nan 0.000 0.465 212 W N 0.703 121.984 121.300 -0.033 0.000 3.075 212 W HA 0.704 5.364 4.660 -0.000 0.000 0.334 212 W C -1.441 175.073 176.519 -0.009 0.000 1.243 212 W CA -1.253 56.078 57.345 -0.024 0.000 1.170 212 W CB 1.222 30.666 29.460 -0.027 0.000 1.452 212 W HN 0.867 nan 8.180 nan 0.000 0.572 213 S N 1.398 117.310 115.700 0.354 0.000 2.619 213 S HA 0.559 5.029 4.470 -0.000 0.000 0.280 213 S C -0.918 173.856 174.600 0.289 0.000 1.150 213 S CA -0.382 57.958 58.200 0.232 0.000 0.978 213 S CB 1.107 64.352 63.200 0.075 0.000 1.041 213 S HN 0.677 nan 8.310 nan 0.000 0.485 214 N N 1.635 120.516 118.700 0.301 0.000 3.600 214 N HA 0.439 5.179 4.740 -0.000 0.000 0.351 214 N C -0.629 174.964 175.510 0.138 0.000 1.614 214 N CA -0.198 52.969 53.050 0.195 0.000 0.664 214 N CB 0.207 38.807 38.487 0.188 0.000 2.485 214 N HN 0.481 nan 8.380 nan 0.000 0.629 215 S N -1.646 114.119 115.700 0.108 0.000 2.738 215 S HA 0.477 4.947 4.470 -0.000 0.000 0.227 215 S C 0.013 174.663 174.600 0.084 0.000 1.311 215 S CA -0.704 57.542 58.200 0.077 0.000 1.249 215 S CB -0.740 62.491 63.200 0.052 0.000 1.030 215 S HN 0.535 nan 8.310 nan 0.000 0.512 216 R N 0.369 120.937 120.500 0.113 0.000 2.471 216 R HA 0.292 4.632 4.340 -0.000 0.000 0.367 216 R C 0.743 177.098 176.300 0.092 0.000 0.799 216 R CA 0.254 56.420 56.100 0.109 0.000 1.055 216 R CB 0.627 31.017 30.300 0.151 0.000 1.704 216 R HN 0.673 nan 8.270 nan 0.000 0.531 217 G N 1.574 110.414 108.800 0.068 0.000 2.632 217 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 217 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 217 G C -0.486 174.356 174.900 -0.096 0.000 1.341 217 G CA -0.611 44.487 45.100 -0.004 0.000 0.880 217 G HN 0.089 nan 8.290 nan 0.000 0.566 218 E N 0.283 120.369 120.200 -0.191 0.000 2.391 218 E HA 0.565 4.915 4.350 -0.000 0.000 0.255 218 E C 0.746 176.918 176.600 -0.712 0.000 1.187 218 E CA 0.723 56.894 56.400 -0.382 0.000 0.941 218 E CB 0.889 30.429 29.700 -0.266 0.000 1.010 218 E HN 1.739 nan 8.360 nan 0.000 0.458 219 G N -0.027 108.080 108.800 -1.155 0.000 2.616 219 G HA2 0.499 4.459 3.960 -0.000 0.000 0.294 219 G HA3 0.499 4.459 3.960 -0.000 0.000 0.294 219 G C -1.295 172.908 174.900 -1.161 0.000 1.489 219 G CA -0.760 43.493 45.100 -1.411 0.000 0.836 219 G HN 0.411 nan 8.290 nan 0.000 0.527 220 K N -1.039 119.082 120.400 -0.465 0.000 2.469 220 K HA 0.927 5.247 4.320 -0.000 0.000 0.268 220 K C -1.153 175.444 176.600 -0.004 0.000 1.027 220 K CA -1.047 55.110 56.287 -0.216 0.000 0.893 220 K CB 2.522 34.914 32.500 -0.179 0.000 1.460 220 K HN 1.348 nan 8.250 nan 0.000 0.449 221 L N -2.859 118.324 121.223 -0.066 0.000 3.079 221 L HA 0.769 5.109 4.340 -0.000 0.000 0.278 221 L C -1.697 175.096 176.870 -0.128 0.000 1.026 221 L CA -0.955 53.758 54.840 -0.211 0.000 0.963 221 L CB 1.200 42.933 42.059 -0.543 0.000 1.526 221 L HN 0.842 nan 8.230 nan 0.000 0.397 222 F N -1.721 118.086 119.950 -0.239 0.000 2.672 222 F HA 0.910 5.437 4.527 -0.000 0.000 0.311 222 F C -1.029 174.683 175.800 -0.146 0.000 1.113 222 F CA -0.438 57.469 58.000 -0.155 0.000 0.996 222 F CB 1.101 40.045 39.000 -0.093 0.000 1.286 222 F HN 0.687 nan 8.300 nan 0.000 0.441 223 S N 2.836 118.461 115.700 -0.125 0.000 2.739 223 S HA 0.938 5.408 4.470 -0.000 0.000 0.306 223 S C -1.038 173.549 174.600 -0.022 0.000 1.115 223 S CA -1.009 57.043 58.200 -0.246 0.000 0.985 223 S CB 2.114 65.186 63.200 -0.212 0.000 1.133 223 S HN 0.736 nan 8.310 nan 0.000 0.541 224 L N 0.527 121.681 121.223 -0.116 0.000 2.465 224 L HA 0.568 4.908 4.340 -0.000 0.000 0.257 224 L C -0.669 176.154 176.870 -0.078 0.000 0.988 224 L CA -0.577 54.247 54.840 -0.026 0.000 0.827 224 L CB 2.254 44.300 42.059 -0.023 0.000 1.397 224 L HN 0.680 nan 8.230 nan 0.000 0.410 225 E N 1.950 122.133 120.200 -0.029 0.000 2.202 225 E HA 0.717 5.067 4.350 -0.000 0.000 0.272 225 E C -1.725 174.848 176.600 -0.044 0.000 0.951 225 E CA -0.611 55.761 56.400 -0.046 0.000 0.813 225 E CB 1.695 31.385 29.700 -0.016 0.000 1.151 225 E HN 0.440 nan 8.360 nan 0.000 0.398 226 L N 4.030 125.209 121.223 -0.074 0.000 2.439 226 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 226 L C -1.087 175.764 176.870 -0.031 0.000 0.972 226 L CA -0.980 53.821 54.840 -0.064 0.000 0.836 226 L CB 1.786 43.728 42.059 -0.194 0.000 1.255 226 L HN 0.357 nan 8.230 nan 0.000 0.404 227 V N 1.510 121.432 119.914 0.013 0.000 2.864 227 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 227 V C -0.680 175.429 176.094 0.024 0.000 1.073 227 V CA -0.474 61.831 62.300 0.008 0.000 0.956 227 V CB 2.358 34.185 31.823 0.007 0.000 1.023 227 V HN 0.887 nan 8.190 nan 0.000 0.435 228 D N 1.264 121.670 120.400 0.010 0.000 2.812 228 D HA 0.240 4.880 4.640 -0.000 0.000 0.318 228 D C 0.640 176.941 176.300 0.002 0.000 1.234 228 D CA -0.470 53.538 54.000 0.013 0.000 0.989 228 D CB 1.790 42.602 40.800 0.021 0.000 1.442 228 D HN 0.309 nan 8.370 nan 0.000 0.537 229 E N -0.009 120.193 120.200 0.003 0.000 2.077 229 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 229 E C 1.930 178.529 176.600 -0.002 0.000 0.989 229 E CA 2.620 59.019 56.400 -0.001 0.000 0.800 229 E CB -0.189 29.512 29.700 0.001 0.000 0.746 229 E HN 0.456 nan 8.360 nan 0.000 0.452 230 S N -1.544 114.155 115.700 -0.002 0.000 2.355 230 S HA 0.109 4.579 4.470 -0.000 0.000 0.222 230 S C 1.276 175.870 174.600 -0.010 0.000 1.031 230 S CA 0.855 59.052 58.200 -0.005 0.000 0.993 230 S CB -0.067 63.129 63.200 -0.005 0.000 0.859 230 S HN 0.398 nan 8.310 nan 0.000 0.453 231 G N 0.696 109.488 108.800 -0.014 0.000 2.619 231 G HA2 0.534 4.494 3.960 -0.000 0.000 0.146 231 G HA3 0.534 4.494 3.960 -0.000 0.000 0.146 231 G C -1.943 172.943 174.900 -0.023 0.000 1.192 231 G CA -0.236 44.853 45.100 -0.018 0.000 1.063 231 G HN 0.558 nan 8.290 nan 0.000 0.538 232 E N -1.377 118.804 120.200 -0.032 0.000 2.430 232 E HA 0.783 5.133 4.350 -0.000 0.000 0.279 232 E C -1.551 175.015 176.600 -0.057 0.000 1.003 232 E CA -0.944 55.433 56.400 -0.040 0.000 0.801 232 E CB 2.977 32.658 29.700 -0.031 0.000 1.313 232 E HN 0.695 nan 8.360 nan 0.000 0.459 233 I N 0.167 120.692 120.570 -0.075 0.000 2.785 233 I HA 0.312 4.482 4.170 -0.000 0.000 0.293 233 I C -1.502 174.545 176.117 -0.117 0.000 1.446 233 I CA -0.718 60.526 61.300 -0.093 0.000 1.028 233 I CB 2.121 40.050 38.000 -0.118 0.000 1.349 233 I HN 0.639 nan 8.210 nan 0.000 0.438 234 R N 5.094 125.529 120.500 -0.108 0.000 2.410 234 R HA 0.789 5.129 4.340 -0.000 0.000 0.288 234 R C -1.033 175.152 176.300 -0.192 0.000 1.051 234 R CA -0.119 55.903 56.100 -0.130 0.000 1.021 234 R CB 1.443 31.687 30.300 -0.092 0.000 1.032 234 R HN 0.661 nan 8.270 nan 0.000 0.481 235 A N 2.611 125.260 122.820 -0.284 0.000 2.435 235 A HA 0.612 4.932 4.320 -0.000 0.000 0.304 235 A C -1.143 176.097 177.584 -0.573 0.000 1.064 235 A CA -0.639 51.123 52.037 -0.458 0.000 0.727 235 A CB 2.168 20.780 19.000 -0.647 0.000 1.284 235 A HN 0.693 nan 8.150 nan 0.000 0.415 236 T N 0.733 114.911 114.554 -0.626 0.000 2.893 236 T HA 0.769 5.119 4.350 -0.000 0.000 0.291 236 T C -0.461 173.834 174.700 -0.675 0.000 1.028 236 T CA -0.007 61.716 62.100 -0.628 0.000 0.995 236 T CB 1.832 70.455 68.868 -0.407 0.000 1.051 236 T HN 1.531 nan 8.240 nan 0.000 0.470 237 A N 2.154 124.531 122.820 -0.738 0.000 2.374 237 A HA 0.837 5.157 4.320 -0.000 0.000 0.305 237 A C -1.413 176.077 177.584 -0.157 0.000 1.053 237 A CA -0.647 51.191 52.037 -0.330 0.000 0.726 237 A CB 0.652 19.408 19.000 -0.408 0.000 1.229 237 A HN 0.614 nan 8.150 nan 0.000 0.431 238 F N 1.980 121.923 119.950 -0.011 0.000 2.483 238 F HA 0.422 4.949 4.527 -0.000 0.000 0.329 238 F C 1.473 177.344 175.800 0.117 0.000 1.064 238 F CA -0.605 57.438 58.000 0.071 0.000 0.986 238 F CB 0.908 39.973 39.000 0.108 0.000 1.218 238 F HN 0.799 nan 8.300 nan 0.000 0.484 239 N N 1.061 119.939 118.700 0.296 0.000 1.268 239 N HA -0.378 4.362 4.740 -0.000 0.000 0.142 239 N C 1.353 176.960 175.510 0.162 0.000 0.425 239 N CA 2.284 55.432 53.050 0.163 0.000 1.060 239 N CB -0.843 37.736 38.487 0.153 0.000 1.440 239 N HN 0.674 nan 8.380 nan 0.000 0.445 240 E N 1.545 121.837 120.200 0.153 0.000 2.086 240 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 240 E C 2.068 178.799 176.600 0.218 0.000 1.012 240 E CA 2.105 58.593 56.400 0.147 0.000 0.812 240 E CB -0.237 29.536 29.700 0.123 0.000 0.743 240 E HN 0.459 nan 8.360 nan 0.000 0.453 241 Q N 0.247 120.234 119.800 0.312 0.000 2.181 241 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 241 Q C 2.386 178.756 176.000 0.617 0.000 0.980 241 Q CA 0.994 57.103 55.803 0.509 0.000 0.862 241 Q CB -0.627 28.441 28.738 0.551 0.000 0.905 241 Q HN 0.255 nan 8.270 nan 0.000 0.429 242 V N 2.216 122.417 119.914 0.479 0.000 2.237 242 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 242 V C 1.753 178.089 176.094 0.404 0.000 1.046 242 V CA 2.134 64.784 62.300 0.584 0.000 1.007 242 V CB -0.672 31.343 31.823 0.320 0.000 0.638 242 V HN 0.225 nan 8.190 nan 0.000 0.445 243 D N -0.127 120.412 120.400 0.232 0.000 2.157 243 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 243 D C 2.073 178.456 176.300 0.138 0.000 1.004 243 D CA 2.046 56.135 54.000 0.148 0.000 0.854 243 D CB -0.248 40.607 40.800 0.092 0.000 0.936 243 D HN 0.464 nan 8.370 nan 0.000 0.446 244 K N -0.502 119.971 120.400 0.121 0.000 1.967 244 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 244 K C 2.138 178.664 176.600 -0.123 0.000 1.044 244 K CA 1.066 57.301 56.287 -0.086 0.000 0.942 244 K CB -0.276 32.059 32.500 -0.274 0.000 0.726 244 K HN 0.074 nan 8.250 nan 0.000 0.440 245 F N 0.010 120.124 119.950 0.275 0.000 2.615 245 F HA 0.051 4.577 4.527 -0.000 0.000 0.297 245 F C 1.953 177.873 175.800 0.200 0.000 1.124 245 F CA 0.220 58.395 58.000 0.293 0.000 1.451 245 F CB -0.325 38.971 39.000 0.494 0.000 1.103 245 F HN 0.089 nan 8.300 nan 0.000 0.569 246 F N 2.152 122.148 119.950 0.078 0.000 2.043 246 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 246 F C -0.561 175.103 175.800 -0.226 0.000 1.121 246 F CA 1.609 59.343 58.000 -0.443 0.000 1.199 246 F CB -1.271 37.515 39.000 -0.357 0.000 0.968 246 F HN -0.089 nan 8.300 nan 0.000 0.478 247 P HA -0.142 nan 4.420 nan 0.000 0.218 247 P C 1.473 178.706 177.300 -0.112 0.000 1.149 247 P CA 1.437 64.432 63.100 -0.174 0.000 0.817 247 P CB -0.110 31.553 31.700 -0.062 0.000 0.785 248 L N -1.842 119.361 121.223 -0.034 0.000 2.478 248 L HA 0.071 4.411 4.340 -0.000 0.000 0.223 248 L C 0.991 177.863 176.870 0.003 0.000 1.140 248 L CA 0.484 55.333 54.840 0.015 0.000 0.842 248 L CB -0.492 41.585 42.059 0.030 0.000 0.953 248 L HN -0.046 nan 8.230 nan 0.000 0.452 249 I N 0.525 121.067 120.570 -0.047 0.000 2.354 249 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 249 I C 0.075 176.192 176.117 0.001 0.000 1.007 249 I CA -0.236 60.993 61.300 -0.118 0.000 1.167 249 I CB 1.596 39.569 38.000 -0.046 0.000 1.320 249 I HN 0.055 nan 8.210 nan 0.000 0.458 250 E N 4.840 125.158 120.200 0.195 0.000 2.227 250 E HA 0.189 4.539 4.350 -0.000 0.000 0.282 250 E C 0.847 177.560 176.600 0.188 0.000 1.015 250 E CA -0.407 56.082 56.400 0.149 0.000 0.823 250 E CB 2.199 32.000 29.700 0.168 0.000 1.081 250 E HN 0.413 nan 8.360 nan 0.000 0.396 251 V N 3.894 123.866 119.914 0.096 0.000 2.265 251 V HA -0.377 3.742 4.120 -0.000 0.000 0.247 251 V C 1.277 177.454 176.094 0.139 0.000 1.024 251 V CA 2.059 64.423 62.300 0.106 0.000 1.038 251 V CB -0.594 31.265 31.823 0.060 0.000 0.675 251 V HN 0.819 nan 8.190 nan 0.000 0.485 252 N N 0.607 119.366 118.700 0.098 0.000 3.254 252 N HA 0.045 4.784 4.740 -0.000 0.000 0.308 252 N C 0.218 175.770 175.510 0.069 0.000 1.281 252 N CA -0.246 52.854 53.050 0.084 0.000 1.212 252 N CB -0.079 38.438 38.487 0.050 0.000 1.478 252 N HN 0.300 nan 8.380 nan 0.000 0.548 253 K N 0.021 120.487 120.400 0.110 0.000 2.096 253 K HA 0.554 4.874 4.320 -0.000 0.000 0.263 253 K C -0.499 176.036 176.600 -0.108 0.000 1.013 253 K CA -0.635 55.623 56.287 -0.048 0.000 1.218 253 K CB 0.628 33.032 32.500 -0.159 0.000 1.961 253 K HN -0.092 nan 8.250 nan 0.000 0.851 254 V N 0.229 119.872 119.914 -0.451 0.000 3.048 254 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 254 V C -1.663 174.005 176.094 -0.711 0.000 1.214 254 V CA -0.856 61.254 62.300 -0.317 0.000 0.984 254 V CB 2.001 33.678 31.823 -0.245 0.000 1.054 254 V HN 0.625 nan 8.190 nan 0.000 0.430 255 Y N 0.856 121.031 120.300 -0.210 0.000 2.670 255 Y HA 0.593 5.143 4.550 -0.000 0.000 0.334 255 Y C -1.255 174.219 175.900 -0.710 0.000 1.185 255 Y CA -0.947 56.850 58.100 -0.506 0.000 1.053 255 Y CB 1.981 39.954 38.460 -0.812 0.000 1.298 255 Y HN 0.532 nan 8.280 nan 0.000 0.459 256 Y N 1.626 121.762 120.300 -0.273 0.000 2.717 256 Y HA 0.429 4.978 4.550 -0.000 0.000 0.329 256 Y C -1.127 174.643 175.900 -0.216 0.000 1.017 256 Y CA -0.735 57.278 58.100 -0.145 0.000 1.275 256 Y CB 0.174 38.607 38.460 -0.044 0.000 1.109 256 Y HN 0.293 nan 8.280 nan 0.000 0.511 257 F N 1.296 121.407 119.950 0.267 0.000 2.410 257 F HA 0.489 5.016 4.527 -0.000 0.000 0.348 257 F C 0.619 176.546 175.800 0.212 0.000 1.106 257 F CA -0.368 57.747 58.000 0.192 0.000 1.163 257 F CB 1.435 40.585 39.000 0.250 0.000 1.129 257 F HN 0.192 nan 8.300 nan 0.000 0.516 258 S N 2.319 118.085 115.700 0.111 0.000 2.547 258 S HA 0.448 4.918 4.470 -0.000 0.000 0.281 258 S C -0.939 173.319 174.600 -0.571 0.000 1.118 258 S CA -1.102 56.957 58.200 -0.234 0.000 0.947 258 S CB 0.668 63.786 63.200 -0.137 0.000 1.053 258 S HN 0.665 nan 8.310 nan 0.000 0.482 259 K N 1.559 121.207 120.400 -1.254 0.000 3.451 259 K HA -0.172 4.148 4.320 -0.000 0.000 0.273 259 K C 0.612 176.966 176.600 -0.410 0.000 0.944 259 K CA 0.621 56.329 56.287 -0.966 0.000 0.734 259 K CB -2.363 29.847 32.500 -0.484 0.000 1.437 259 K HN 0.647 nan 8.250 nan 0.000 0.454 260 G N 0.712 109.471 108.800 -0.068 0.000 2.829 260 G HA2 0.620 4.580 3.960 -0.000 0.000 0.173 260 G HA3 0.620 4.580 3.960 -0.000 0.000 0.173 260 G C -0.208 174.879 174.900 0.312 0.000 1.476 260 G CA 0.200 45.478 45.100 0.297 0.000 1.072 260 G HN 0.371 nan 8.290 nan 0.000 0.577 261 T N -1.437 113.295 114.554 0.298 0.000 2.909 261 T HA 0.671 5.021 4.350 -0.000 0.000 0.299 261 T C -0.797 173.959 174.700 0.094 0.000 1.073 261 T CA -0.651 61.541 62.100 0.154 0.000 0.999 261 T CB 1.883 70.785 68.868 0.057 0.000 1.098 261 T HN 0.319 nan 8.240 nan 0.000 0.477 262 L N 2.338 123.550 121.223 -0.019 0.000 2.365 262 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 262 L C -0.104 176.705 176.870 -0.102 0.000 1.000 262 L CA -1.002 53.787 54.840 -0.085 0.000 0.819 262 L CB 2.071 44.007 42.059 -0.204 0.000 1.284 262 L HN 0.862 nan 8.230 nan 0.000 0.418 263 K N 2.084 122.487 120.400 0.006 0.000 2.433 263 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 263 K C -0.770 175.935 176.600 0.175 0.000 1.015 263 K CA -0.991 55.327 56.287 0.051 0.000 0.860 263 K CB 2.120 34.626 32.500 0.011 0.000 1.359 263 K HN 0.210 nan 8.250 nan 0.000 0.452 264 I N 1.786 122.435 120.570 0.132 0.000 2.710 264 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 264 I C 0.559 176.672 176.117 -0.007 0.000 1.181 264 I CA 0.280 61.594 61.300 0.023 0.000 1.430 264 I CB 0.563 38.557 38.000 -0.010 0.000 1.367 264 I HN 0.833 nan 8.210 nan 0.000 0.577 265 A N 7.460 130.243 122.820 -0.061 0.000 2.354 265 A HA 0.246 4.566 4.320 -0.000 0.000 0.269 265 A C 0.427 177.993 177.584 -0.029 0.000 1.109 265 A CA -0.584 51.432 52.037 -0.034 0.000 0.800 265 A CB 0.034 19.003 19.000 -0.053 0.000 1.045 265 A HN 0.728 nan 8.150 nan 0.000 0.489 266 N N 2.268 120.982 118.700 0.024 0.000 2.671 266 N HA 0.038 4.778 4.740 -0.000 0.000 0.274 266 N C 0.342 175.829 175.510 -0.040 0.000 1.188 266 N CA 0.081 53.148 53.050 0.029 0.000 1.065 266 N CB 0.771 39.391 38.487 0.221 0.000 1.415 266 N HN 0.615 nan 8.380 nan 0.000 0.511 267 K N 0.646 120.987 120.400 -0.098 0.000 2.589 267 K HA -0.145 4.175 4.320 -0.000 0.000 0.195 267 K C 1.687 178.180 176.600 -0.179 0.000 1.040 267 K CA 0.738 56.956 56.287 -0.116 0.000 0.950 267 K CB 0.199 32.632 32.500 -0.112 0.000 0.781 267 K HN 0.518 nan 8.250 nan 0.000 0.486 268 Q N -0.614 118.980 119.800 -0.344 0.000 2.360 268 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 268 Q C 0.660 176.326 176.000 -0.557 0.000 0.915 268 Q CA 0.840 56.353 55.803 -0.482 0.000 0.943 268 Q CB 0.164 28.517 28.738 -0.641 0.000 1.064 268 Q HN 0.389 nan 8.270 nan 0.000 0.511 269 F N 0.381 120.304 119.950 -0.045 0.000 2.688 269 F HA 0.379 4.906 4.527 -0.000 0.000 0.310 269 F C 0.472 176.244 175.800 -0.047 0.000 1.098 269 F CA -0.375 57.598 58.000 -0.045 0.000 1.228 269 F CB 1.532 40.501 39.000 -0.052 0.000 1.042 269 F HN -0.097 nan 8.300 nan 0.000 0.557 270 T N -0.910 113.681 114.554 0.062 0.000 2.840 270 T HA 0.622 4.972 4.350 -0.000 0.000 0.317 270 T C -0.101 174.592 174.700 -0.013 0.000 1.401 270 T CA 0.010 62.127 62.100 0.029 0.000 1.028 270 T CB 1.682 70.563 68.868 0.022 0.000 1.317 270 T HN -0.069 nan 8.240 nan 0.000 0.495 271 A N 1.876 124.687 122.820 -0.014 0.000 2.390 271 A HA 0.524 4.844 4.320 -0.000 0.000 0.232 271 A C 0.568 178.134 177.584 -0.030 0.000 1.233 271 A CA 0.054 52.076 52.037 -0.025 0.000 0.907 271 A CB 0.072 19.061 19.000 -0.018 0.000 0.967 271 A HN 0.648 nan 8.150 nan 0.000 0.512 272 V N 2.322 122.218 119.914 -0.030 0.000 2.509 272 V HA -0.067 4.053 4.120 -0.000 0.000 0.297 272 V C 1.294 177.361 176.094 -0.045 0.000 1.014 272 V CA 0.175 62.453 62.300 -0.036 0.000 1.127 272 V CB 0.465 32.264 31.823 -0.041 0.000 0.925 272 V HN 0.428 nan 8.190 nan 0.000 0.480 273 K N 2.856 123.229 120.400 -0.044 0.000 2.063 273 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 273 K C 1.067 177.628 176.600 -0.065 0.000 1.048 273 K CA 0.510 56.767 56.287 -0.050 0.000 0.928 273 K CB -0.455 32.020 32.500 -0.041 0.000 0.713 273 K HN 0.685 nan 8.250 nan 0.000 0.442 274 N N 2.570 121.233 118.700 -0.061 0.000 2.138 274 N HA -0.145 4.595 4.740 -0.000 0.000 0.271 274 N C 0.416 175.841 175.510 -0.141 0.000 1.272 274 N CA 0.525 53.532 53.050 -0.072 0.000 0.819 274 N CB 0.542 39.006 38.487 -0.038 0.000 1.052 274 N HN 0.049 nan 8.380 nan 0.000 0.479 275 D N 1.946 122.196 120.400 -0.250 0.000 2.264 275 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 275 D C -0.151 175.765 176.300 -0.641 0.000 0.966 275 D CA 1.357 55.065 54.000 -0.488 0.000 0.864 275 D CB 0.139 40.505 40.800 -0.723 0.000 0.933 275 D HN 0.520 nan 8.370 nan 0.000 0.499 276 Y N -0.318 119.939 120.300 -0.071 0.000 2.549 276 Y HA 0.449 4.999 4.550 -0.000 0.000 0.339 276 Y C 0.347 176.191 175.900 -0.094 0.000 1.053 276 Y CA -1.190 56.860 58.100 -0.083 0.000 1.105 276 Y CB 1.520 39.918 38.460 -0.103 0.000 1.258 276 Y HN -0.354 nan 8.280 nan 0.000 0.478 277 E N 2.219 122.468 120.200 0.081 0.000 2.266 277 E HA 0.465 4.815 4.350 -0.000 0.000 0.268 277 E C -1.469 175.113 176.600 -0.030 0.000 0.879 277 E CA -0.932 55.463 56.400 -0.008 0.000 0.762 277 E CB 1.874 31.565 29.700 -0.015 0.000 1.199 277 E HN 0.724 nan 8.360 nan 0.000 0.422 278 M N 3.157 122.703 119.600 -0.088 0.000 2.409 278 M HA 0.408 4.888 4.480 -0.000 0.000 0.329 278 M C -1.117 175.119 176.300 -0.107 0.000 1.180 278 M CA -0.205 55.050 55.300 -0.075 0.000 1.053 278 M CB 1.820 34.368 32.600 -0.088 0.000 1.586 278 M HN 0.620 nan 8.290 nan 0.000 0.461 279 T N 3.039 117.593 114.554 -0.001 0.000 2.993 279 T HA 0.552 4.902 4.350 -0.000 0.000 0.312 279 T C -1.445 173.382 174.700 0.212 0.000 1.115 279 T CA -0.609 61.482 62.100 -0.016 0.000 1.027 279 T CB 0.639 69.540 68.868 0.055 0.000 1.116 279 T HN 0.428 nan 8.240 nan 0.000 0.464 280 F N 4.609 124.569 119.950 0.016 0.000 2.384 280 F HA 0.550 5.076 4.527 -0.000 0.000 0.338 280 F C 0.901 176.728 175.800 0.044 0.000 1.103 280 F CA -1.191 56.802 58.000 -0.011 0.000 1.157 280 F CB 0.744 39.656 39.000 -0.147 0.000 1.167 280 F HN 0.737 nan 8.300 nan 0.000 0.529 281 N N -0.201 118.641 118.700 0.236 0.000 2.469 281 N HA 0.279 5.019 4.740 -0.000 0.000 0.286 281 N C -0.009 175.594 175.510 0.155 0.000 1.275 281 N CA -0.952 52.192 53.050 0.156 0.000 0.790 281 N CB 0.187 38.729 38.487 0.091 0.000 1.446 281 N HN 0.292 nan 8.380 nan 0.000 0.501 282 N N -0.821 117.961 118.700 0.137 0.000 2.513 282 N HA -0.223 4.517 4.740 -0.000 0.000 0.187 282 N C 0.134 175.700 175.510 0.093 0.000 1.056 282 N CA 1.155 54.284 53.050 0.133 0.000 0.907 282 N CB -0.398 38.146 38.487 0.095 0.000 0.954 282 N HN 0.874 nan 8.380 nan 0.000 0.445 283 E N -1.550 118.683 120.200 0.056 0.000 2.394 283 E HA 0.186 4.536 4.350 -0.000 0.000 0.191 283 E C -0.623 175.965 176.600 -0.021 0.000 1.044 283 E CA -0.496 55.912 56.400 0.014 0.000 0.939 283 E CB 0.032 29.727 29.700 -0.008 0.000 1.089 283 E HN -0.042 nan 8.360 nan 0.000 0.456 284 T N 0.805 115.363 114.554 0.008 0.000 2.823 284 T HA 0.515 4.865 4.350 -0.000 0.000 0.279 284 T C -0.849 173.881 174.700 0.051 0.000 0.998 284 T CA -0.605 61.436 62.100 -0.099 0.000 0.994 284 T CB 1.476 70.172 68.868 -0.286 0.000 0.960 284 T HN 0.320 nan 8.240 nan 0.000 0.448 285 S N 1.829 117.527 115.700 -0.003 0.000 2.536 285 S HA 0.791 5.261 4.470 -0.000 0.000 0.287 285 S C -1.164 173.497 174.600 0.102 0.000 1.101 285 S CA -0.715 57.573 58.200 0.148 0.000 0.950 285 S CB 1.594 64.830 63.200 0.061 0.000 1.056 285 S HN 0.402 nan 8.310 nan 0.000 0.481 286 V N 4.180 124.244 119.914 0.250 0.000 2.443 286 V HA 0.552 4.672 4.120 -0.000 0.000 0.293 286 V C -0.204 175.958 176.094 0.113 0.000 1.021 286 V CA -0.574 61.772 62.300 0.078 0.000 0.848 286 V CB 1.214 33.081 31.823 0.073 0.000 0.998 286 V HN 1.064 nan 8.190 nan 0.000 0.424 287 M N 5.094 124.763 119.600 0.116 0.000 2.528 287 M HA 0.819 5.298 4.480 -0.000 0.000 0.321 287 M C -2.993 173.464 176.300 0.262 0.000 1.153 287 M CA -2.014 53.387 55.300 0.167 0.000 0.951 287 M CB 2.373 35.036 32.600 0.104 0.000 1.705 287 M HN 0.219 nan 8.290 nan 0.000 0.451 288 P HA 0.294 nan 4.420 nan 0.000 0.273 288 P C -1.003 176.356 177.300 0.098 0.000 1.250 288 P CA -0.522 62.621 63.100 0.072 0.000 0.793 288 P CB 0.832 32.546 31.700 0.025 0.000 1.011 299 Q N -0.037 119.292 119.800 -0.786 0.000 2.378 299 Q HA 0.647 4.987 4.340 -0.000 0.000 0.262 299 Q C -2.456 173.059 176.000 -0.808 0.000 0.978 299 Q CA -0.413 54.937 55.803 -0.756 0.000 0.918 299 Q CB 2.073 30.605 28.738 -0.344 0.000 1.415 299 Q HN 0.585 nan 8.270 nan 0.000 0.409 300 F N 0.537 120.298 119.950 -0.316 0.000 2.593 300 F HA 0.576 5.102 4.527 -0.000 0.000 0.320 300 F C -0.445 175.027 175.800 -0.547 0.000 1.060 300 F CA -1.494 56.254 58.000 -0.420 0.000 0.940 300 F CB 1.303 39.969 39.000 -0.556 0.000 1.268 300 F HN 0.449 nan 8.300 nan 0.000 0.475 301 D N 1.168 121.488 120.400 -0.135 0.000 2.462 301 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 301 D C -1.077 175.217 176.300 -0.011 0.000 1.117 301 D CA -0.150 53.784 54.000 -0.110 0.000 0.900 301 D CB 0.155 40.936 40.800 -0.031 0.000 1.039 301 D HN 0.368 nan 8.370 nan 0.000 0.516 302 F N 1.777 121.769 119.950 0.070 0.000 2.538 302 F HA 0.166 4.693 4.527 -0.000 0.000 0.371 302 F C 1.135 176.935 175.800 -0.000 0.000 1.087 302 F CA -0.128 57.877 58.000 0.009 0.000 1.250 302 F CB 0.949 39.926 39.000 -0.038 0.000 1.110 302 F HN 0.086 nan 8.300 nan 0.000 0.570 303 T N 3.019 117.708 114.554 0.226 0.000 2.756 303 T HA 0.302 4.652 4.350 -0.000 0.000 0.290 303 T C 0.426 175.156 174.700 0.050 0.000 0.985 303 T CA -0.707 61.458 62.100 0.107 0.000 0.955 303 T CB 1.172 70.090 68.868 0.083 0.000 0.930 303 T HN 0.815 nan 8.240 nan 0.000 0.451 304 G N 2.473 111.288 108.800 0.024 0.000 2.305 304 G HA2 0.182 4.142 3.960 -0.000 0.000 0.243 304 G HA3 0.182 4.142 3.960 -0.000 0.000 0.243 304 G C 1.248 176.132 174.900 -0.028 0.000 1.288 304 G CA -0.418 44.668 45.100 -0.024 0.000 0.901 304 G HN 0.888 nan 8.290 nan 0.000 0.516 305 I N 1.254 121.791 120.570 -0.055 0.000 2.300 305 I HA -0.245 3.924 4.170 -0.000 0.000 0.252 305 I C 2.329 178.437 176.117 -0.015 0.000 1.119 305 I CA 1.784 63.062 61.300 -0.037 0.000 1.384 305 I CB -0.037 37.933 38.000 -0.050 0.000 1.062 305 I HN 0.668 nan 8.210 nan 0.000 0.426 306 D N -0.463 119.925 120.400 -0.020 0.000 2.363 306 D HA -0.127 4.513 4.640 -0.000 0.000 0.220 306 D C 0.412 176.713 176.300 0.001 0.000 0.994 306 D CA 0.676 54.672 54.000 -0.006 0.000 0.890 306 D CB -0.216 40.577 40.800 -0.011 0.000 0.906 306 D HN 0.337 nan 8.370 nan 0.000 0.530 307 D N 0.377 120.778 120.400 0.002 0.000 2.891 307 D HA 0.243 4.883 4.640 -0.000 0.000 0.312 307 D C 1.132 177.441 176.300 0.016 0.000 1.354 307 D CA -0.203 53.803 54.000 0.010 0.000 0.838 307 D CB 0.727 41.534 40.800 0.011 0.000 1.117 307 D HN 0.203 nan 8.370 nan 0.000 0.473 308 L N 0.202 121.434 121.223 0.016 0.000 2.638 308 L HA 0.107 4.447 4.340 -0.000 0.000 0.232 308 L C 2.042 178.925 176.870 0.022 0.000 1.099 308 L CA 0.240 55.092 54.840 0.021 0.000 0.883 308 L CB 0.429 42.501 42.059 0.020 0.000 1.136 308 L HN 0.031 nan 8.230 nan 0.000 0.492 309 E N -0.712 119.500 120.200 0.019 0.000 2.511 309 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 309 E C 0.789 177.400 176.600 0.018 0.000 1.066 309 E CA 0.460 56.871 56.400 0.019 0.000 0.871 309 E CB 0.067 29.777 29.700 0.016 0.000 0.863 309 E HN 0.373 nan 8.360 nan 0.000 0.520 310 N N 0.391 119.102 118.700 0.019 0.000 2.282 310 N HA 0.057 4.797 4.740 -0.000 0.000 0.185 310 N C -0.134 175.388 175.510 0.021 0.000 1.099 310 N CA 0.202 53.263 53.050 0.018 0.000 0.878 310 N CB 0.406 38.904 38.487 0.017 0.000 0.993 310 N HN -0.001 nan 8.380 nan 0.000 0.481 311 K N 1.320 121.735 120.400 0.024 0.000 2.118 311 K HA 0.297 4.617 4.320 -0.000 0.000 0.264 311 K C 0.318 176.933 176.600 0.026 0.000 1.000 311 K CA -0.157 56.146 56.287 0.027 0.000 0.929 311 K CB 1.283 33.801 32.500 0.031 0.000 1.021 311 K HN 0.077 nan 8.250 nan 0.000 0.463 312 S N 1.008 116.724 115.700 0.026 0.000 2.549 312 S HA 0.392 4.862 4.470 -0.000 0.000 0.297 312 S C -0.231 174.387 174.600 0.030 0.000 1.115 312 S CA -1.044 57.172 58.200 0.026 0.000 1.059 312 S CB 1.472 64.685 63.200 0.022 0.000 1.046 312 S HN 0.329 nan 8.310 nan 0.000 0.506 313 K N 1.339 121.759 120.400 0.033 0.000 2.620 313 K HA -0.116 4.204 4.320 -0.000 0.000 0.278 313 K C -0.102 176.519 176.600 0.034 0.000 0.967 313 K CA 0.981 57.292 56.287 0.039 0.000 1.017 313 K CB -0.121 32.404 32.500 0.043 0.000 0.853 313 K HN 0.754 nan 8.250 nan 0.000 0.504 314 D N -0.545 119.877 120.400 0.037 0.000 2.997 314 D HA -0.181 4.459 4.640 -0.000 0.000 0.226 314 D C -0.044 176.271 176.300 0.024 0.000 1.189 314 D CA 1.622 55.639 54.000 0.028 0.000 0.834 314 D CB -1.293 39.519 40.800 0.020 0.000 1.105 314 D HN 0.623 nan 8.370 nan 0.000 0.415 315 S N -0.382 115.336 115.700 0.029 0.000 2.586 315 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 315 S C 0.383 175.004 174.600 0.034 0.000 1.281 315 S CA -0.938 57.279 58.200 0.028 0.000 1.035 315 S CB 2.028 65.245 63.200 0.029 0.000 0.962 315 S HN 0.225 nan 8.310 nan 0.000 0.512 316 L N 3.686 124.929 121.223 0.034 0.000 2.288 316 L HA 0.375 4.715 4.340 -0.000 0.000 0.283 316 L C 0.170 177.072 176.870 0.054 0.000 1.072 316 L CA -0.707 54.158 54.840 0.042 0.000 0.862 316 L CB 0.488 42.568 42.059 0.036 0.000 1.245 316 L HN 0.746 nan 8.230 nan 0.000 0.432 317 V N -0.412 119.541 119.914 0.064 0.000 2.966 317 V HA 0.631 4.751 4.120 -0.000 0.000 0.317 317 V C -0.539 175.623 176.094 0.114 0.000 1.070 317 V CA -0.768 61.581 62.300 0.082 0.000 1.008 317 V CB 2.400 34.266 31.823 0.072 0.000 1.070 317 V HN 0.448 nan 8.190 nan 0.000 0.457 318 D N 2.377 122.875 120.400 0.162 0.000 2.391 318 D HA 0.712 5.352 4.640 -0.000 0.000 0.245 318 D C -0.195 176.275 176.300 0.283 0.000 1.069 318 D CA 0.073 54.227 54.000 0.256 0.000 0.831 318 D CB 1.735 42.744 40.800 0.348 0.000 1.204 318 D HN 0.898 nan 8.370 nan 0.000 0.503 319 I N -1.597 119.039 120.570 0.110 0.000 3.170 319 I HA 0.695 4.865 4.170 -0.000 0.000 0.312 319 I C -0.891 174.907 176.117 -0.532 0.000 1.085 319 I CA -1.227 59.995 61.300 -0.130 0.000 0.999 319 I CB 2.510 40.443 38.000 -0.112 0.000 1.233 319 I HN 0.251 nan 8.210 nan 0.000 0.467 320 I N 1.086 121.190 120.570 -0.778 0.000 2.607 320 I HA 0.826 4.996 4.170 -0.000 0.000 0.290 320 I C -0.796 175.033 176.117 -0.480 0.000 1.129 320 I CA -0.041 60.745 61.300 -0.857 0.000 1.042 320 I CB 1.863 38.981 38.000 -1.470 0.000 1.242 320 I HN 0.969 nan 8.210 nan 0.000 0.421 321 G N 6.673 115.284 108.800 -0.316 0.000 2.673 321 G HA2 0.454 4.414 3.960 -0.000 0.000 0.292 321 G HA3 0.454 4.414 3.960 -0.000 0.000 0.292 321 G C -2.122 172.699 174.900 -0.133 0.000 1.450 321 G CA -0.648 44.333 45.100 -0.198 0.000 0.837 321 G HN 0.686 nan 8.290 nan 0.000 0.505 322 I N 0.331 120.854 120.570 -0.079 0.000 2.499 322 I HA 0.464 4.634 4.170 -0.000 0.000 0.296 322 I C 0.727 176.802 176.117 -0.070 0.000 0.992 322 I CA -0.677 60.573 61.300 -0.083 0.000 1.297 322 I CB 1.009 38.958 38.000 -0.086 0.000 1.410 322 I HN 0.616 nan 8.210 nan 0.000 0.507 323 C N 7.370 126.640 119.300 -0.050 0.000 2.648 323 C HA 0.085 4.544 4.460 -0.000 0.000 0.419 323 C C 1.460 176.432 174.990 -0.031 0.000 1.352 323 C CA 0.052 59.085 59.018 0.025 0.000 1.816 323 C CB -0.198 27.634 27.740 0.154 0.000 2.598 323 C HN 1.022 nan 8.230 nan 0.000 0.598 324 K N 2.304 122.735 120.400 0.051 0.000 2.313 324 K HA 0.169 4.489 4.320 -0.000 0.000 0.197 324 K C 0.405 177.048 176.600 0.073 0.000 1.061 324 K CA 0.852 57.164 56.287 0.042 0.000 0.980 324 K CB 0.190 32.752 32.500 0.102 0.000 0.888 324 K HN 0.925 nan 8.250 nan 0.000 0.502 325 S N -1.495 114.298 115.700 0.154 0.000 2.645 325 S HA 0.319 4.788 4.470 -0.000 0.000 0.268 325 S C -1.559 173.189 174.600 0.247 0.000 1.110 325 S CA -1.127 57.142 58.200 0.114 0.000 0.823 325 S CB 0.462 63.664 63.200 0.003 0.000 1.091 325 S HN 0.216 nan 8.310 nan 0.000 0.466 326 Y N -0.882 119.494 120.300 0.128 0.000 2.588 326 Y HA 0.882 5.431 4.550 -0.000 0.000 0.343 326 Y C -0.663 175.268 175.900 0.052 0.000 1.065 326 Y CA -1.103 57.011 58.100 0.023 0.000 1.038 326 Y CB 0.684 39.145 38.460 0.002 0.000 1.297 326 Y HN 0.795 nan 8.280 nan 0.000 0.467 327 E N 1.060 121.342 120.200 0.136 0.000 2.267 327 E HA 0.261 4.611 4.350 -0.000 0.000 0.258 327 E C -1.111 175.597 176.600 0.180 0.000 1.074 327 E CA -1.042 55.409 56.400 0.085 0.000 0.915 327 E CB 0.888 30.610 29.700 0.036 0.000 1.186 327 E HN 0.564 nan 8.360 nan 0.000 0.439 328 D N 0.138 120.612 120.400 0.123 0.000 2.354 328 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 328 D C -0.514 175.822 176.300 0.060 0.000 1.138 328 D CA -0.215 53.867 54.000 0.135 0.000 0.958 328 D CB 1.168 42.025 40.800 0.094 0.000 1.144 328 D HN 0.427 nan 8.370 nan 0.000 0.458 329 A N 0.660 123.508 122.820 0.046 0.000 2.340 329 A HA 0.463 4.783 4.320 -0.000 0.000 0.268 329 A C 0.102 177.686 177.584 -0.001 0.000 1.100 329 A CA -0.199 51.838 52.037 -0.001 0.000 0.803 329 A CB 0.501 19.502 19.000 0.001 0.000 1.043 329 A HN 0.390 nan 8.150 nan 0.000 0.488 330 T N 2.561 117.102 114.554 -0.021 0.000 2.797 330 T HA 0.333 4.683 4.350 -0.000 0.000 0.279 330 T C -0.248 174.452 174.700 0.002 0.000 0.991 330 T CA -0.433 61.663 62.100 -0.008 0.000 0.979 330 T CB 0.779 69.639 68.868 -0.013 0.000 0.943 330 T HN 0.553 nan 8.240 nan 0.000 0.444 331 K N 3.592 124.001 120.400 0.015 0.000 2.284 331 K HA 0.389 4.709 4.320 -0.000 0.000 0.287 331 K C -0.280 176.339 176.600 0.032 0.000 1.081 331 K CA -0.249 56.053 56.287 0.025 0.000 0.910 331 K CB 0.727 33.242 32.500 0.025 0.000 1.088 331 K HN 0.520 nan 8.250 nan 0.000 0.478 332 I N 2.972 123.569 120.570 0.046 0.000 2.396 332 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 332 I C 0.862 177.009 176.117 0.050 0.000 0.999 332 I CA -0.052 61.281 61.300 0.055 0.000 1.310 332 I CB 1.404 39.454 38.000 0.083 0.000 1.404 332 I HN 0.693 nan 8.210 nan 0.000 0.496 333 T N 2.584 117.162 114.554 0.040 0.000 2.742 333 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 333 T C -0.671 174.045 174.700 0.028 0.000 1.025 333 T CA -0.755 61.364 62.100 0.033 0.000 1.020 333 T CB 1.878 70.762 68.868 0.026 0.000 1.317 333 T HN 0.172 nan 8.240 nan 0.000 0.538 334 V N 1.481 121.408 119.914 0.022 0.000 2.443 334 V HA 0.482 4.602 4.120 -0.000 0.000 0.293 334 V C 1.463 177.565 176.094 0.015 0.000 1.021 334 V CA -0.880 61.430 62.300 0.017 0.000 0.848 334 V CB 1.138 32.969 31.823 0.013 0.000 0.998 334 V HN 0.962 nan 8.190 nan 0.000 0.424 335 R N 2.744 123.253 120.500 0.014 0.000 2.096 335 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 335 R C 2.270 178.576 176.300 0.010 0.000 1.139 335 R CA 2.311 58.419 56.100 0.013 0.000 0.952 335 R CB -0.206 30.102 30.300 0.012 0.000 0.854 335 R HN 0.823 nan 8.270 nan 0.000 0.436 336 S N 0.834 116.539 115.700 0.009 0.000 2.412 336 S HA -0.266 4.204 4.470 -0.000 0.000 0.246 336 S C 1.083 175.687 174.600 0.007 0.000 1.073 336 S CA 1.940 60.144 58.200 0.007 0.000 1.186 336 S CB -0.686 62.517 63.200 0.006 0.000 1.084 336 S HN 0.683 nan 8.310 nan 0.000 0.434 337 N N 0.234 118.939 118.700 0.008 0.000 3.492 337 N HA 0.175 4.915 4.740 -0.000 0.000 0.352 337 N C -1.002 174.514 175.510 0.010 0.000 1.517 337 N CA -0.680 52.375 53.050 0.008 0.000 0.629 337 N CB 0.230 38.721 38.487 0.007 0.000 2.162 337 N HN 0.101 nan 8.380 nan 0.000 0.598 338 N N -0.035 118.671 118.700 0.010 0.000 2.389 338 N HA 0.178 4.918 4.740 -0.000 0.000 0.260 338 N C -0.637 174.881 175.510 0.013 0.000 1.191 338 N CA -0.129 52.928 53.050 0.012 0.000 0.885 338 N CB 0.580 39.074 38.487 0.011 0.000 1.162 338 N HN 0.237 nan 8.380 nan 0.000 0.512 339 R N 1.484 121.992 120.500 0.014 0.000 2.404 339 R HA 0.334 4.674 4.340 -0.000 0.000 0.291 339 R C 0.477 176.790 176.300 0.022 0.000 1.025 339 R CA -0.136 55.974 56.100 0.016 0.000 0.991 339 R CB 1.142 31.449 30.300 0.012 0.000 1.053 339 R HN 0.408 nan 8.270 nan 0.000 0.479 340 E N -0.363 119.853 120.200 0.027 0.000 2.378 340 E HA 0.427 4.777 4.350 -0.000 0.000 0.283 340 E C -1.685 174.943 176.600 0.048 0.000 0.979 340 E CA -0.940 55.482 56.400 0.036 0.000 0.795 340 E CB 1.830 31.549 29.700 0.031 0.000 1.221 340 E HN 0.211 nan 8.360 nan 0.000 0.428 341 V N 1.194 121.149 119.914 0.068 0.000 2.888 341 V HA 0.820 4.940 4.120 -0.000 0.000 0.309 341 V C -0.937 175.216 176.094 0.098 0.000 1.114 341 V CA -0.108 62.249 62.300 0.096 0.000 0.940 341 V CB 1.694 33.601 31.823 0.139 0.000 1.021 341 V HN 1.048 nan 8.190 nan 0.000 0.426 342 A N 5.420 128.289 122.820 0.081 0.000 2.371 342 A HA 0.710 5.030 4.320 -0.000 0.000 0.257 342 A C -0.217 177.370 177.584 0.005 0.000 1.089 342 A CA -0.264 51.797 52.037 0.039 0.000 0.794 342 A CB 0.560 19.576 19.000 0.026 0.000 1.029 342 A HN 0.902 nan 8.150 nan 0.000 0.488 343 K N 0.970 121.319 120.400 -0.084 0.000 2.427 343 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 343 K C -0.935 175.508 176.600 -0.261 0.000 0.931 343 K CA -0.645 55.473 56.287 -0.282 0.000 0.793 343 K CB 1.453 33.796 32.500 -0.262 0.000 1.211 343 K HN 0.857 nan 8.250 nan 0.000 0.426 344 R N 3.304 123.581 120.500 -0.372 0.000 2.536 344 R HA 0.285 4.625 4.340 -0.000 0.000 0.269 344 R C -1.619 174.446 176.300 -0.392 0.000 1.113 344 R CA -0.657 55.270 56.100 -0.288 0.000 0.948 344 R CB 1.204 31.386 30.300 -0.196 0.000 1.237 344 R HN 0.626 nan 8.270 nan 0.000 0.441 345 N N 4.598 123.088 118.700 -0.351 0.000 2.456 345 N HA 0.412 5.151 4.740 -0.000 0.000 0.288 345 N C -0.125 175.044 175.510 -0.569 0.000 1.059 345 N CA -0.346 52.420 53.050 -0.473 0.000 0.946 345 N CB 1.459 39.685 38.487 -0.434 0.000 1.150 345 N HN 0.535 nan 8.380 nan 0.000 0.479 346 I N -1.485 118.673 120.570 -0.685 0.000 2.910 346 I HA 0.590 4.760 4.170 -0.000 0.000 0.310 346 I C -1.168 174.497 176.117 -0.753 0.000 1.043 346 I CA -0.960 59.954 61.300 -0.644 0.000 1.053 346 I CB 1.553 39.120 38.000 -0.722 0.000 1.242 346 I HN 0.246 nan 8.210 nan 0.000 0.452 347 Y N 3.134 123.369 120.300 -0.108 0.000 2.338 347 Y HA 0.659 5.209 4.550 -0.000 0.000 0.333 347 Y C -0.512 175.362 175.900 -0.043 0.000 0.968 347 Y CA -0.600 57.462 58.100 -0.064 0.000 1.123 347 Y CB 1.803 40.239 38.460 -0.040 0.000 1.165 347 Y HN 0.347 nan 8.280 nan 0.000 0.452 348 L N 4.188 125.453 121.223 0.070 0.000 2.332 348 L HA 0.698 5.038 4.340 -0.000 0.000 0.269 348 L C -0.393 176.511 176.870 0.057 0.000 1.016 348 L CA -0.961 53.897 54.840 0.030 0.000 0.809 348 L CB 1.921 43.958 42.059 -0.038 0.000 1.280 348 L HN 0.626 nan 8.230 nan 0.000 0.447 349 M N 2.068 121.694 119.600 0.044 0.000 2.284 349 M HA 0.302 4.781 4.480 -0.000 0.000 0.281 349 M C -2.136 174.174 176.300 0.016 0.000 1.083 349 M CA -0.531 54.819 55.300 0.082 0.000 0.965 349 M CB 2.085 34.808 32.600 0.205 0.000 1.717 349 M HN 0.768 nan 8.290 nan 0.000 0.479 350 D N 1.886 122.234 120.400 -0.087 0.000 2.616 350 D HA 0.406 5.046 4.640 -0.000 0.000 0.260 350 D C 0.951 176.914 176.300 -0.561 0.000 1.158 350 D CA 0.098 53.930 54.000 -0.280 0.000 1.085 350 D CB 0.264 40.904 40.800 -0.268 0.000 1.222 350 D HN 0.672 nan 8.370 nan 0.000 0.626 351 T N -3.079 110.931 114.554 -0.907 0.000 2.946 351 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 351 T C 1.729 176.153 174.700 -0.459 0.000 1.104 351 T CA 1.539 62.847 62.100 -1.321 0.000 1.114 351 T CB -0.864 67.335 68.868 -1.115 0.000 0.867 351 T HN 0.463 nan 8.240 nan 0.000 0.513 352 S N 1.193 116.736 115.700 -0.263 0.000 2.465 352 S HA 0.153 4.623 4.470 -0.000 0.000 0.241 352 S C 2.177 176.789 174.600 0.020 0.000 1.000 352 S CA 1.162 59.310 58.200 -0.086 0.000 0.964 352 S CB -1.256 61.904 63.200 -0.067 0.000 0.763 352 S HN 1.439 nan 8.310 nan 0.000 0.512 353 G N 0.407 109.253 108.800 0.077 0.000 2.205 353 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.261 353 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.261 353 G C 0.080 175.065 174.900 0.141 0.000 0.980 353 G CA 0.431 45.665 45.100 0.224 0.000 0.632 353 G HN 0.564 nan 8.290 nan 0.000 0.533 354 K N 0.232 120.676 120.400 0.073 0.000 2.154 354 K HA 0.645 4.965 4.320 -0.000 0.000 0.264 354 K C 0.113 176.752 176.600 0.065 0.000 1.008 354 K CA -0.474 55.847 56.287 0.056 0.000 0.937 354 K CB 2.017 34.533 32.500 0.027 0.000 1.002 354 K HN 0.210 nan 8.250 nan 0.000 0.469 355 V N 2.607 122.561 119.914 0.066 0.000 2.407 355 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 355 V C -0.222 175.927 176.094 0.091 0.000 1.018 355 V CA -1.012 61.338 62.300 0.084 0.000 0.842 355 V CB 1.605 33.479 31.823 0.084 0.000 0.996 355 V HN 0.472 nan 8.190 nan 0.000 0.426 356 V N 2.115 122.079 119.914 0.083 0.000 2.612 356 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 356 V C 0.311 176.457 176.094 0.088 0.000 1.046 356 V CA -0.509 61.833 62.300 0.071 0.000 0.946 356 V CB 1.563 33.396 31.823 0.018 0.000 1.003 356 V HN 0.765 nan 8.190 nan 0.000 0.459 357 T N 3.161 117.746 114.554 0.053 0.000 2.767 357 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 357 T C 0.087 174.684 174.700 -0.172 0.000 0.963 357 T CA 0.002 62.020 62.100 -0.136 0.000 1.019 357 T CB 1.251 70.093 68.868 -0.043 0.000 0.923 357 T HN 1.176 nan 8.240 nan 0.000 0.468 358 A N 3.055 125.707 122.820 -0.280 0.000 2.330 358 A HA 0.717 5.037 4.320 -0.000 0.000 0.327 358 A C 0.192 177.602 177.584 -0.290 0.000 1.155 358 A CA -0.738 51.179 52.037 -0.200 0.000 0.803 358 A CB 0.899 19.794 19.000 -0.174 0.000 1.208 358 A HN 0.681 nan 8.150 nan 0.000 0.477 359 T N 3.036 117.446 114.554 -0.240 0.000 2.767 359 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 359 T C -0.282 174.129 174.700 -0.482 0.000 0.973 359 T CA -0.022 61.780 62.100 -0.497 0.000 0.996 359 T CB 0.327 68.744 68.868 -0.752 0.000 0.927 359 T HN 0.448 nan 8.240 nan 0.000 0.456 360 L N 2.748 123.650 121.223 -0.536 0.000 2.334 360 L HA 0.627 4.966 4.340 -0.000 0.000 0.276 360 L C -0.479 176.180 176.870 -0.353 0.000 1.014 360 L CA -0.960 53.724 54.840 -0.260 0.000 0.815 360 L CB 1.601 43.554 42.059 -0.176 0.000 1.268 360 L HN 0.437 nan 8.230 nan 0.000 0.428 361 W N 0.939 122.223 121.300 -0.027 0.000 2.882 361 W HA 0.506 5.166 4.660 -0.000 0.000 0.345 361 W C 0.693 177.208 176.519 -0.007 0.000 1.125 361 W CA 0.064 57.398 57.345 -0.018 0.000 1.167 361 W CB 1.919 31.368 29.460 -0.019 0.000 1.431 361 W HN 0.747 nan 8.180 nan 0.000 0.543 362 G N 1.678 110.613 108.800 0.225 0.000 2.602 362 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.306 362 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.306 362 G C 1.054 176.006 174.900 0.088 0.000 1.301 362 G CA 0.880 46.059 45.100 0.132 0.000 0.974 362 G HN 0.519 nan 8.290 nan 0.000 0.547 363 E N 0.356 120.599 120.200 0.070 0.000 2.149 363 E HA -0.234 4.115 4.350 -0.000 0.000 0.215 363 E C 2.137 178.770 176.600 0.056 0.000 1.055 363 E CA 2.115 58.546 56.400 0.052 0.000 0.870 363 E CB -0.487 29.240 29.700 0.045 0.000 0.764 363 E HN 0.583 nan 8.360 nan 0.000 0.463 364 D N -0.081 120.362 120.400 0.072 0.000 2.123 364 D HA -0.150 4.489 4.640 -0.000 0.000 0.196 364 D C 1.833 178.174 176.300 0.069 0.000 0.992 364 D CA 1.588 55.634 54.000 0.077 0.000 0.833 364 D CB -0.321 40.533 40.800 0.090 0.000 0.954 364 D HN 0.237 nan 8.370 nan 0.000 0.455 365 A N 0.611 123.457 122.820 0.043 0.000 1.898 365 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 365 A C 1.982 179.586 177.584 0.034 0.000 1.181 365 A CA 1.846 53.881 52.037 -0.003 0.000 0.620 365 A CB -0.535 18.435 19.000 -0.051 0.000 0.819 365 A HN 0.089 nan 8.150 nan 0.000 0.442 366 D N -0.296 120.127 120.400 0.039 0.000 2.178 366 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 366 D C 1.844 178.160 176.300 0.027 0.000 0.974 366 D CA 1.538 55.557 54.000 0.032 0.000 0.841 366 D CB 0.014 40.830 40.800 0.027 0.000 0.953 366 D HN 0.690 nan 8.370 nan 0.000 0.478 367 K N -0.758 119.659 120.400 0.028 0.000 2.373 367 K HA 0.058 4.378 4.320 -0.000 0.000 0.202 367 K C 0.205 176.783 176.600 -0.037 0.000 1.025 367 K CA -0.583 55.698 56.287 -0.011 0.000 1.115 367 K CB -0.150 32.339 32.500 -0.019 0.000 0.858 367 K HN -0.002 nan 8.250 nan 0.000 0.525 368 F N 3.380 123.268 119.950 -0.103 0.000 2.623 368 F HA -0.020 4.507 4.527 -0.000 0.000 0.383 368 F C -0.090 175.585 175.800 -0.209 0.000 1.077 368 F CA 0.147 58.058 58.000 -0.148 0.000 1.268 368 F CB 0.563 39.462 39.000 -0.168 0.000 1.053 368 F HN 0.069 nan 8.300 nan 0.000 0.571 369 D N 4.773 124.420 120.400 -1.255 0.000 2.438 369 D HA 0.240 4.880 4.640 -0.000 0.000 0.257 369 D C 0.976 176.566 176.300 -1.184 0.000 1.148 369 D CA -0.122 53.323 54.000 -0.925 0.000 0.902 369 D CB 0.900 41.405 40.800 -0.492 0.000 1.062 369 D HN 0.750 nan 8.370 nan 0.000 0.518 370 G N 2.003 110.097 108.800 -1.177 0.000 2.653 370 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 370 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 370 G C 0.653 175.437 174.900 -0.195 0.000 1.138 370 G CA 0.058 44.772 45.100 -0.644 0.000 0.782 370 G HN 0.425 nan 8.290 nan 0.000 0.535 371 S N -0.124 115.439 115.700 -0.227 0.000 2.573 371 S HA 0.281 4.750 4.470 -0.000 0.000 0.277 371 S C 0.943 175.500 174.600 -0.072 0.000 1.346 371 S CA -0.321 57.825 58.200 -0.089 0.000 1.034 371 S CB 0.639 63.781 63.200 -0.096 0.000 0.879 371 S HN 0.573 nan 8.310 nan 0.000 0.528 372 R N 0.273 120.760 120.500 -0.022 0.000 3.758 372 R HA -0.218 4.122 4.340 -0.000 0.000 0.299 372 R C -0.092 176.192 176.300 -0.026 0.000 1.182 372 R CA 0.753 56.842 56.100 -0.018 0.000 0.809 372 R CB -2.130 28.151 30.300 -0.032 0.000 1.249 372 R HN 0.827 nan 8.270 nan 0.000 0.497 373 Q N -0.780 119.010 119.800 -0.016 0.000 2.368 373 Q HA -0.180 4.160 4.340 -0.000 0.000 0.354 373 Q C -2.038 173.924 176.000 -0.063 0.000 1.260 373 Q CA 0.436 56.214 55.803 -0.041 0.000 1.081 373 Q CB 0.241 28.914 28.738 -0.109 0.000 1.196 373 Q HN 0.343 nan 8.270 nan 0.000 0.299 374 P HA 0.179 nan 4.420 nan 0.000 0.276 374 P C -0.536 176.729 177.300 -0.058 0.000 1.252 374 P CA -0.434 62.626 63.100 -0.067 0.000 0.802 374 P CB 1.086 32.727 31.700 -0.097 0.000 1.035 375 V N 2.786 122.653 119.914 -0.078 0.000 2.439 375 V HA 0.272 4.392 4.120 -0.000 0.000 0.282 375 V C 0.544 176.583 176.094 -0.092 0.000 1.039 375 V CA -0.464 61.776 62.300 -0.099 0.000 0.913 375 V CB 0.811 32.554 31.823 -0.134 0.000 0.983 375 V HN 0.375 nan 8.190 nan 0.000 0.460 376 L N 4.306 125.470 121.223 -0.099 0.000 2.341 376 L HA 0.752 5.092 4.340 -0.000 0.000 0.278 376 L C 0.060 176.823 176.870 -0.178 0.000 1.005 376 L CA -0.620 54.170 54.840 -0.084 0.000 0.818 376 L CB 1.913 43.965 42.059 -0.013 0.000 1.259 376 L HN 0.700 nan 8.230 nan 0.000 0.418 377 A N 5.832 128.552 122.820 -0.167 0.000 2.316 377 A HA 0.665 4.985 4.320 -0.000 0.000 0.324 377 A C -0.529 177.000 177.584 -0.091 0.000 1.375 377 A CA -0.358 51.503 52.037 -0.294 0.000 0.882 377 A CB 0.087 18.865 19.000 -0.370 0.000 1.152 377 A HN 0.652 nan 8.150 nan 0.000 0.512 378 I N 2.472 123.004 120.570 -0.063 0.000 2.312 378 I HA 0.288 4.457 4.170 -0.000 0.000 0.290 378 I C 0.306 176.535 176.117 0.186 0.000 1.008 378 I CA -0.333 61.008 61.300 0.068 0.000 1.226 378 I CB 1.562 39.579 38.000 0.028 0.000 1.371 378 I HN 0.617 nan 8.210 nan 0.000 0.468 379 K N 5.294 125.860 120.400 0.277 0.000 2.213 379 K HA 0.510 4.830 4.320 -0.000 0.000 0.270 379 K C 0.707 177.414 176.600 0.178 0.000 1.002 379 K CA -0.128 56.351 56.287 0.320 0.000 0.868 379 K CB 1.283 34.019 32.500 0.393 0.000 1.093 379 K HN 0.835 nan 8.250 nan 0.000 0.454 380 G N 2.286 111.173 108.800 0.145 0.000 2.176 380 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 380 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 380 G C 0.173 175.121 174.900 0.080 0.000 1.024 380 G CA 0.187 45.344 45.100 0.095 0.000 0.755 380 G HN 0.887 nan 8.290 nan 0.000 0.507 381 A N -0.724 122.148 122.820 0.087 0.000 2.310 381 A HA 0.782 5.102 4.320 -0.000 0.000 0.260 381 A C 0.752 178.376 177.584 0.066 0.000 1.112 381 A CA 0.597 52.681 52.037 0.078 0.000 0.804 381 A CB 0.406 19.450 19.000 0.073 0.000 1.081 381 A HN 0.882 nan 8.150 nan 0.000 0.499 382 R N -0.178 120.363 120.500 0.067 0.000 2.393 382 R HA 0.504 4.844 4.340 -0.000 0.000 0.315 382 R C -1.244 175.094 176.300 0.063 0.000 0.952 382 R CA -0.432 55.701 56.100 0.055 0.000 0.842 382 R CB 1.252 31.575 30.300 0.040 0.000 1.163 382 R HN 0.515 nan 8.270 nan 0.000 0.450 383 V N 3.272 123.219 119.914 0.054 0.000 2.655 383 V HA 0.210 4.329 4.120 -0.000 0.000 0.300 383 V C 0.170 176.303 176.094 0.065 0.000 1.044 383 V CA 0.371 62.705 62.300 0.056 0.000 1.095 383 V CB 1.248 33.099 31.823 0.047 0.000 0.952 383 V HN 0.830 nan 8.190 nan 0.000 0.485 384 S N 2.269 118.017 115.700 0.080 0.000 2.540 384 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 384 S C -0.126 174.540 174.600 0.110 0.000 1.123 384 S CA -0.702 57.560 58.200 0.103 0.000 0.907 384 S CB 2.169 65.451 63.200 0.137 0.000 1.081 384 S HN 0.785 nan 8.310 nan 0.000 0.476 385 D N 1.937 122.411 120.400 0.124 0.000 2.449 385 D HA 0.101 4.741 4.640 -0.000 0.000 0.210 385 D C 1.277 177.647 176.300 0.118 0.000 1.094 385 D CA 0.027 54.087 54.000 0.100 0.000 0.846 385 D CB 0.100 40.940 40.800 0.068 0.000 1.003 385 D HN 0.512 nan 8.370 nan 0.000 0.504 386 F N 2.516 122.490 119.950 0.040 0.000 2.088 386 F HA -0.271 4.256 4.527 -0.000 0.000 0.296 386 F C 2.038 177.863 175.800 0.041 0.000 1.161 386 F CA 2.446 60.471 58.000 0.042 0.000 1.236 386 F CB -0.631 38.402 39.000 0.054 0.000 0.936 386 F HN -0.015 nan 8.300 nan 0.000 0.528 387 G N -0.550 108.244 108.800 -0.009 0.000 3.383 387 G HA2 0.456 4.416 3.960 -0.000 0.000 0.251 387 G HA3 0.456 4.416 3.960 -0.000 0.000 0.251 387 G C 0.078 174.953 174.900 -0.041 0.000 1.203 387 G CA 0.461 45.483 45.100 -0.129 0.000 0.852 387 G HN 1.063 nan 8.290 nan 0.000 0.531 388 G N -0.548 108.241 108.800 -0.018 0.000 2.340 388 G HA2 0.182 4.142 3.960 -0.000 0.000 0.527 388 G HA3 0.182 4.142 3.960 -0.000 0.000 0.527 388 G C -1.000 173.923 174.900 0.038 0.000 1.381 388 G CA -1.154 43.948 45.100 0.005 0.000 1.001 388 G HN 0.439 nan 8.290 nan 0.000 0.626 389 R N 0.283 120.805 120.500 0.036 0.000 2.316 389 R HA 0.678 5.018 4.340 -0.000 0.000 0.314 389 R C 0.596 176.927 176.300 0.053 0.000 1.069 389 R CA 0.592 56.720 56.100 0.046 0.000 0.959 389 R CB -0.033 30.288 30.300 0.035 0.000 0.987 389 R HN 1.589 nan 8.270 nan 0.000 0.446 390 S N 3.192 118.928 115.700 0.061 0.000 2.656 390 S HA 0.580 5.050 4.470 -0.000 0.000 0.273 390 S C -1.593 173.040 174.600 0.055 0.000 1.168 390 S CA -1.065 57.165 58.200 0.051 0.000 0.817 390 S CB 1.075 64.305 63.200 0.051 0.000 1.146 390 S HN 0.270 nan 8.310 nan 0.000 0.475 391 L N 1.609 122.851 121.223 0.032 0.000 2.325 391 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 391 L C -0.177 176.745 176.870 0.086 0.000 1.023 391 L CA -0.142 54.727 54.840 0.047 0.000 0.811 391 L CB 1.695 43.763 42.059 0.016 0.000 1.249 391 L HN 0.908 nan 8.230 nan 0.000 0.431 392 S N 2.065 117.852 115.700 0.146 0.000 2.498 392 S HA 0.455 4.925 4.470 -0.000 0.000 0.324 392 S C -0.461 174.281 174.600 0.237 0.000 1.071 392 S CA -0.493 57.882 58.200 0.292 0.000 1.113 392 S CB 1.209 64.582 63.200 0.288 0.000 0.976 392 S HN 0.271 nan 8.310 nan 0.000 0.462 393 V N 6.442 126.514 119.914 0.263 0.000 2.370 393 V HA 0.218 4.338 4.120 -0.000 0.000 0.257 393 V C 0.318 176.543 176.094 0.217 0.000 1.064 393 V CA -0.152 62.258 62.300 0.183 0.000 0.975 393 V CB -0.578 31.319 31.823 0.124 0.000 1.067 393 V HN 0.705 nan 8.190 nan 0.000 0.485 394 L N 3.177 124.471 121.223 0.119 0.000 2.490 394 L HA 0.315 4.655 4.340 -0.000 0.000 0.245 394 L C 1.744 178.645 176.870 0.051 0.000 1.185 394 L CA -0.139 54.729 54.840 0.048 0.000 0.813 394 L CB 0.462 42.516 42.059 -0.008 0.000 1.233 394 L HN 0.540 nan 8.230 nan 0.000 0.489 395 S N -0.666 115.042 115.700 0.014 0.000 2.387 395 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 395 S C 1.931 176.546 174.600 0.025 0.000 1.026 395 S CA 1.216 59.430 58.200 0.024 0.000 0.972 395 S CB -0.282 62.920 63.200 0.003 0.000 0.814 395 S HN 0.820 nan 8.310 nan 0.000 0.477 396 S N 1.704 117.412 115.700 0.013 0.000 2.442 396 S HA 0.008 4.478 4.470 -0.000 0.000 0.236 396 S C 0.972 175.593 174.600 0.035 0.000 1.007 396 S CA 0.299 58.509 58.200 0.017 0.000 0.965 396 S CB -0.432 62.772 63.200 0.006 0.000 0.773 396 S HN 0.283 nan 8.310 nan 0.000 0.504 397 S N 1.694 117.423 115.700 0.048 0.000 2.614 397 S HA 0.535 5.005 4.470 -0.000 0.000 0.265 397 S C 0.097 174.743 174.600 0.076 0.000 1.303 397 S CA -0.322 57.920 58.200 0.070 0.000 1.000 397 S CB 0.993 64.243 63.200 0.083 0.000 0.935 397 S HN 0.667 nan 8.310 nan 0.000 0.551 398 T N 0.036 114.648 114.554 0.097 0.000 2.993 398 T HA 0.608 4.958 4.350 -0.000 0.000 0.312 398 T C -0.794 173.985 174.700 0.131 0.000 1.115 398 T CA -0.530 61.630 62.100 0.100 0.000 1.027 398 T CB 0.615 69.536 68.868 0.088 0.000 1.116 398 T HN 0.410 nan 8.240 nan 0.000 0.464 399 I N 2.545 123.182 120.570 0.111 0.000 2.406 399 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 399 I C -1.019 175.161 176.117 0.105 0.000 0.999 399 I CA -1.040 60.324 61.300 0.107 0.000 1.124 399 I CB 1.483 39.532 38.000 0.082 0.000 1.289 399 I HN 0.493 nan 8.210 nan 0.000 0.441 400 I N 5.760 126.403 120.570 0.122 0.000 2.377 400 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 400 I C 0.328 176.468 176.117 0.039 0.000 0.987 400 I CA -0.200 61.164 61.300 0.106 0.000 1.185 400 I CB 1.737 39.855 38.000 0.198 0.000 1.341 400 I HN 0.564 nan 8.210 nan 0.000 0.455 401 A N 5.102 127.929 122.820 0.012 0.000 2.305 401 A HA 0.549 4.869 4.320 -0.000 0.000 0.322 401 A C 0.290 177.848 177.584 -0.044 0.000 1.187 401 A CA -0.488 51.534 52.037 -0.026 0.000 0.825 401 A CB 0.179 19.152 19.000 -0.045 0.000 1.164 401 A HN 0.799 nan 8.150 nan 0.000 0.498 402 N N 0.345 119.000 118.700 -0.075 0.000 2.688 402 N HA -0.115 4.625 4.740 -0.000 0.000 0.258 402 N C -2.499 172.950 175.510 -0.102 0.000 1.016 402 N CA 0.893 53.879 53.050 -0.106 0.000 0.747 402 N CB -1.481 36.953 38.487 -0.087 0.000 0.895 402 N HN 0.476 nan 8.380 nan 0.000 0.543 403 P HA -0.017 nan 4.420 nan 0.000 0.271 403 P C 0.374 177.619 177.300 -0.093 0.000 1.233 403 P CA 0.118 63.208 63.100 -0.018 0.000 0.795 403 P CB 0.550 32.278 31.700 0.045 0.000 0.936 404 D N 1.267 121.673 120.400 0.010 0.000 3.139 404 D HA 0.179 4.819 4.640 -0.000 0.000 0.268 404 D C -0.314 176.085 176.300 0.164 0.000 1.322 404 D CA -0.118 53.928 54.000 0.076 0.000 0.940 404 D CB -0.570 40.309 40.800 0.132 0.000 1.050 404 D HN 0.287 nan 8.370 nan 0.000 0.503 405 I N -2.760 117.854 120.570 0.073 0.000 3.002 405 I HA 0.542 4.711 4.170 -0.000 0.000 0.310 405 I C -1.864 174.375 176.117 0.204 0.000 1.087 405 I CA -2.174 59.229 61.300 0.172 0.000 1.017 405 I CB 2.395 40.505 38.000 0.183 0.000 1.226 405 I HN -0.360 nan 8.210 nan 0.000 0.443 406 P HA -0.241 nan 4.420 nan 0.000 0.216 406 P C 1.157 178.557 177.300 0.166 0.000 1.153 406 P CA 1.684 64.929 63.100 0.242 0.000 0.858 406 P CB 0.233 32.033 31.700 0.165 0.000 0.789 407 E N 0.585 120.855 120.200 0.116 0.000 2.150 407 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 407 E C 2.062 178.642 176.600 -0.034 0.000 0.985 407 E CA 1.396 57.822 56.400 0.043 0.000 0.814 407 E CB -1.069 28.665 29.700 0.057 0.000 0.752 407 E HN 0.188 nan 8.360 nan 0.000 0.466 408 A N -0.332 122.437 122.820 -0.085 0.000 1.855 408 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 408 A C 2.103 179.591 177.584 -0.160 0.000 1.191 408 A CA 1.568 53.486 52.037 -0.199 0.000 0.613 408 A CB -1.100 17.700 19.000 -0.333 0.000 0.829 408 A HN 0.437 nan 8.150 nan 0.000 0.442 409 Y N -0.068 120.256 120.300 0.040 0.000 2.224 409 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 409 Y C 2.477 178.418 175.900 0.069 0.000 1.146 409 Y CA 1.683 59.815 58.100 0.053 0.000 1.182 409 Y CB -0.138 38.352 38.460 0.051 0.000 0.983 409 Y HN 0.206 nan 8.280 nan 0.000 0.524 410 K N 0.524 121.037 120.400 0.188 0.000 2.032 410 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 410 K C 1.959 178.647 176.600 0.146 0.000 1.048 410 K CA 1.369 57.742 56.287 0.142 0.000 0.927 410 K CB -0.428 32.118 32.500 0.076 0.000 0.712 410 K HN 0.333 nan 8.250 nan 0.000 0.441 411 L N 0.210 121.481 121.223 0.080 0.000 2.017 411 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 411 L C 2.782 179.823 176.870 0.285 0.000 1.073 411 L CA 1.236 56.146 54.840 0.116 0.000 0.745 411 L CB -0.352 41.702 42.059 -0.008 0.000 0.894 411 L HN 0.225 nan 8.230 nan 0.000 0.432 412 R N -0.016 120.598 120.500 0.191 0.000 2.073 412 R HA -0.152 4.187 4.340 -0.000 0.000 0.234 412 R C 2.206 178.681 176.300 0.291 0.000 1.134 412 R CA 1.594 57.826 56.100 0.221 0.000 0.952 412 R CB -0.525 29.859 30.300 0.140 0.000 0.850 412 R HN 0.391 nan 8.270 nan 0.000 0.433 413 G N -0.246 108.708 108.800 0.258 0.000 2.432 413 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 413 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 413 G C 1.198 176.264 174.900 0.277 0.000 1.135 413 G CA 0.618 45.854 45.100 0.227 0.000 0.767 413 G HN 0.667 nan 8.290 nan 0.000 0.550 414 W N 0.318 121.677 121.300 0.099 0.000 2.436 414 W HA 0.146 4.806 4.660 -0.000 0.000 0.284 414 W C 1.913 178.476 176.519 0.072 0.000 1.225 414 W CA 0.665 58.053 57.345 0.070 0.000 1.271 414 W CB -0.217 29.284 29.460 0.067 0.000 1.114 414 W HN 0.070 nan 8.180 nan 0.000 0.559 415 F N 2.154 122.241 119.950 0.227 0.000 2.102 415 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 415 F C 1.953 177.619 175.800 -0.224 0.000 1.105 415 F CA 2.542 60.437 58.000 -0.175 0.000 1.239 415 F CB -0.755 38.307 39.000 0.103 0.000 0.991 415 F HN -0.197 nan 8.300 nan 0.000 0.474 416 D N 0.434 120.838 120.400 0.007 0.000 2.127 416 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 416 D C 2.271 178.438 176.300 -0.222 0.000 1.000 416 D CA 2.015 55.969 54.000 -0.077 0.000 0.839 416 D CB -0.774 40.041 40.800 0.024 0.000 0.955 416 D HN 0.337 nan 8.370 nan 0.000 0.446 417 A N -0.568 122.136 122.820 -0.194 0.000 2.119 417 A HA -0.035 4.284 4.320 -0.000 0.000 0.217 417 A C 0.830 178.205 177.584 -0.349 0.000 1.153 417 A CA 0.979 52.892 52.037 -0.206 0.000 0.692 417 A CB 0.046 18.986 19.000 -0.100 0.000 0.799 417 A HN 0.248 nan 8.150 nan 0.000 0.458 418 E N -1.721 118.099 120.200 -0.633 0.000 4.126 418 E HA 0.228 4.578 4.350 -0.000 0.000 0.198 418 E C -0.081 175.778 176.600 -1.235 0.000 1.093 418 E CA 0.100 56.029 56.400 -0.785 0.000 1.471 418 E CB 0.607 29.904 29.700 -0.671 0.000 1.190 418 E HN 0.312 nan 8.360 nan 0.000 0.407 419 G N 0.788 108.838 108.800 -1.251 0.000 4.951 419 G HA2 0.130 4.090 3.960 -0.000 0.000 0.282 419 G HA3 0.130 4.090 3.960 -0.000 0.000 0.282 419 G C 0.332 174.332 174.900 -1.500 0.000 1.301 419 G CA -0.113 43.830 45.100 -1.928 0.000 0.975 419 G HN -0.061 nan 8.290 nan 0.000 0.589 420 Q N 0.118 119.476 119.800 -0.736 0.000 2.534 420 Q HA 0.298 4.638 4.340 -0.000 0.000 0.207 420 Q C 1.212 177.060 176.000 -0.254 0.000 0.735 420 Q CA 0.375 55.939 55.803 -0.398 0.000 0.904 420 Q CB 0.068 28.622 28.738 -0.307 0.000 1.294 420 Q HN 0.410 nan 8.270 nan 0.000 0.553 421 A N 2.128 124.799 122.820 -0.248 0.000 2.488 421 A HA 0.490 4.810 4.320 -0.000 0.000 0.249 421 A C -0.170 177.340 177.584 -0.123 0.000 1.083 421 A CA 0.381 52.328 52.037 -0.151 0.000 0.768 421 A CB -0.124 18.794 19.000 -0.137 0.000 1.017 421 A HN 0.264 nan 8.150 nan 0.000 0.496 422 L N 1.242 122.432 121.223 -0.054 0.000 2.503 422 L HA 0.594 4.933 4.340 -0.000 0.000 0.248 422 L C -0.006 176.875 176.870 0.019 0.000 1.126 422 L CA -0.853 53.988 54.840 0.002 0.000 0.929 422 L CB 1.283 43.360 42.059 0.029 0.000 1.544 422 L HN 0.899 nan 8.230 nan 0.000 0.404 423 D N -0.217 120.210 120.400 0.045 0.000 3.944 423 D HA -0.098 4.542 4.640 -0.000 0.000 0.273 423 D C 0.073 176.396 176.300 0.039 0.000 2.008 423 D CA 1.527 55.544 54.000 0.028 0.000 1.187 423 D CB -0.441 40.354 40.800 -0.009 0.000 0.906 423 D HN 1.199 nan 8.370 nan 0.000 1.112 424 G N -0.291 108.520 108.800 0.019 0.000 2.797 424 G HA2 0.066 4.026 3.960 -0.000 0.000 0.192 424 G HA3 0.066 4.026 3.960 -0.000 0.000 0.192 424 G C 0.478 175.392 174.900 0.024 0.000 1.101 424 G CA 0.430 45.544 45.100 0.024 0.000 0.930 424 G HN 0.540 nan 8.290 nan 0.000 0.512 425 V N 0.739 120.658 119.914 0.007 0.000 3.490 425 V HA 0.214 4.334 4.120 -0.000 0.000 0.222 425 V C 2.382 178.493 176.094 0.028 0.000 0.773 425 V CA 1.150 63.456 62.300 0.009 0.000 1.059 425 V CB -0.787 31.023 31.823 -0.021 0.000 1.007 425 V HN 1.768 nan 8.190 nan 0.000 0.403 426 S N 0.000 115.720 115.700 0.033 0.000 2.498 426 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 426 S CA 0.000 58.222 58.200 0.037 0.000 1.107 426 S CB 0.000 63.215 63.200 0.026 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517