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 2giy_1_A DATA FIRST_RESID 218 DATA SEQUENCE HVRGVTVRME TPEAILFSPG ETFSTNVSIH AIAHDDQTYS MDVVWLRFDV DATA SEQUENCE PTScAEMRIY EScLYHPQLP EcLSPADAPc AASTWTSRLA VRSYAGcSRT DATA SEQUENCE NPPPRcSAEA HMEPVPGLAW QAASVNLEFR DASPQHSGLY LCVVYVNDHI DATA SEQUENCE HAWGHITIST AAQYRNAVVE QPLDIEGRG 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 218 H HA 0.000 nan 4.556 nan 0.000 0.296 218 H C 0.000 175.308 175.328 -0.034 0.000 0.993 218 H CA 0.000 56.036 56.048 -0.019 0.000 1.023 218 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 219 V N 1.183 121.068 119.914 -0.048 0.000 2.387 219 V HA 0.705 4.825 4.120 -0.001 0.000 0.260 219 V C 0.753 176.834 176.094 -0.022 0.000 1.054 219 V CA 0.813 63.055 62.300 -0.097 0.000 0.967 219 V CB -0.714 31.026 31.823 -0.139 0.000 1.036 219 V HN 1.479 nan 8.190 nan 0.000 0.481 220 R N 2.731 123.240 120.500 0.015 0.000 2.781 220 R HA 0.908 5.248 4.340 -0.001 0.000 0.268 220 R C 0.549 176.950 176.300 0.169 0.000 1.047 220 R CA 0.333 56.495 56.100 0.103 0.000 0.925 220 R CB 0.573 30.912 30.300 0.064 0.000 1.246 220 R HN 2.017 nan 8.270 nan 0.000 0.456 221 G N -1.142 107.740 108.800 0.136 0.000 2.593 221 G HA2 0.149 4.109 3.960 -0.001 0.000 0.237 221 G HA3 0.149 4.109 3.960 -0.001 0.000 0.237 221 G C -0.478 174.455 174.900 0.054 0.000 1.312 221 G CA 0.062 45.230 45.100 0.112 0.000 0.896 221 G HN 1.731 nan 8.290 nan 0.000 0.574 222 V N -0.116 119.807 119.914 0.016 0.000 2.735 222 V HA 0.749 4.868 4.120 -0.001 0.000 0.310 222 V C 0.247 176.376 176.094 0.057 0.000 1.061 222 V CA -0.156 62.039 62.300 -0.174 0.000 0.913 222 V CB 2.049 33.558 31.823 -0.523 0.000 1.005 222 V HN 1.057 nan 8.190 nan 0.000 0.428 223 T N 3.350 117.878 114.554 -0.043 0.000 2.779 223 T HA 0.637 4.986 4.350 -0.001 0.000 0.280 223 T C -0.587 174.140 174.700 0.044 0.000 0.987 223 T CA -0.333 61.830 62.100 0.105 0.000 0.966 223 T CB 1.504 70.504 68.868 0.221 0.000 0.933 223 T HN 0.394 nan 8.240 nan 0.000 0.442 224 V N 4.110 124.078 119.914 0.089 0.000 2.487 224 V HA 0.592 4.712 4.120 -0.001 0.000 0.298 224 V C 0.015 176.140 176.094 0.052 0.000 1.028 224 V CA -0.950 61.383 62.300 0.056 0.000 0.860 224 V CB 1.807 33.665 31.823 0.058 0.000 0.991 224 V HN 0.700 nan 8.190 nan 0.000 0.427 225 R N 4.450 124.983 120.500 0.055 0.000 2.534 225 R HA 0.759 5.098 4.340 -0.001 0.000 0.301 225 R C -1.031 175.298 176.300 0.049 0.000 0.961 225 R CA -0.570 55.556 56.100 0.042 0.000 0.871 225 R CB 1.716 32.041 30.300 0.043 0.000 1.170 225 R HN 0.804 nan 8.270 nan 0.000 0.446 226 M N 2.908 122.509 119.600 0.001 0.000 2.464 226 M HA 0.436 4.916 4.480 -0.001 0.000 0.308 226 M C -1.463 174.822 176.300 -0.025 0.000 1.127 226 M CA -0.490 54.804 55.300 -0.011 0.000 0.913 226 M CB 2.075 34.640 32.600 -0.058 0.000 1.689 226 M HN 0.552 nan 8.290 nan 0.000 0.445 227 E N 2.306 122.508 120.200 0.003 0.000 2.292 227 E HA 0.559 4.908 4.350 -0.001 0.000 0.272 227 E C -1.504 175.099 176.600 0.004 0.000 0.881 227 E CA -0.324 56.072 56.400 -0.006 0.000 0.754 227 E CB 2.605 32.319 29.700 0.023 0.000 1.201 227 E HN 0.777 nan 8.360 nan 0.000 0.425 228 T N 1.936 116.478 114.554 -0.019 0.000 3.003 228 T HA 0.372 4.721 4.350 -0.001 0.000 0.354 228 T C -2.849 171.833 174.700 -0.030 0.000 1.651 228 T CA -1.028 61.074 62.100 0.004 0.000 1.103 228 T CB 1.240 70.132 68.868 0.041 0.000 1.450 228 T HN 0.095 nan 8.240 nan 0.000 0.484 229 P HA 0.348 nan 4.420 nan 0.000 0.269 229 P C 0.356 177.624 177.300 -0.053 0.000 1.215 229 P CA -0.149 62.934 63.100 -0.028 0.000 0.780 229 P CB 0.438 32.132 31.700 -0.011 0.000 0.898 230 E N 0.199 120.353 120.200 -0.077 0.000 2.481 230 E HA 0.233 4.583 4.350 -0.001 0.000 0.195 230 E C 0.138 176.753 176.600 0.024 0.000 1.047 230 E CA 0.096 56.419 56.400 -0.129 0.000 0.867 230 E CB 0.239 29.862 29.700 -0.127 0.000 0.858 230 E HN 0.471 nan 8.360 nan 0.000 0.513 231 A N 0.970 123.817 122.820 0.046 0.000 2.589 231 A HA 0.611 4.931 4.320 -0.001 0.000 0.296 231 A C -1.348 176.241 177.584 0.008 0.000 1.062 231 A CA -0.645 51.450 52.037 0.097 0.000 0.686 231 A CB 1.224 20.325 19.000 0.168 0.000 1.282 231 A HN 0.086 nan 8.150 nan 0.000 0.404 232 I N 2.914 123.478 120.570 -0.011 0.000 2.468 232 I HA 0.274 4.444 4.170 -0.001 0.000 0.284 232 I C -1.038 174.984 176.117 -0.158 0.000 1.038 232 I CA -0.548 60.665 61.300 -0.145 0.000 1.083 232 I CB 1.556 39.406 38.000 -0.251 0.000 1.223 232 I HN 0.401 nan 8.210 nan 0.000 0.443 233 L N 7.079 128.184 121.223 -0.198 0.000 2.289 233 L HA 0.522 4.862 4.340 -0.001 0.000 0.285 233 L C -0.437 176.300 176.870 -0.222 0.000 1.049 233 L CA -0.238 54.472 54.840 -0.215 0.000 0.804 233 L CB 0.962 42.881 42.059 -0.234 0.000 1.195 233 L HN 0.464 nan 8.230 nan 0.000 0.428 234 F N 0.506 120.293 119.950 -0.271 0.000 2.603 234 F HA 0.739 5.265 4.527 -0.001 0.000 0.317 234 F C -0.231 175.527 175.800 -0.070 0.000 1.066 234 F CA -0.931 56.924 58.000 -0.242 0.000 0.941 234 F CB 1.490 40.292 39.000 -0.329 0.000 1.291 234 F HN 0.255 nan 8.300 nan 0.000 0.472 235 S N 1.995 117.817 115.700 0.203 0.000 2.509 235 S HA 0.559 5.029 4.470 -0.001 0.000 0.297 235 S C -2.791 172.020 174.600 0.351 0.000 1.118 235 S CA -1.306 56.971 58.200 0.129 0.000 1.074 235 S CB 1.473 64.715 63.200 0.069 0.000 1.038 235 S HN 0.435 nan 8.310 nan 0.000 0.498 236 P HA 0.161 nan 4.420 nan 0.000 0.262 236 P C 0.932 178.359 177.300 0.212 0.000 1.182 236 P CA 1.145 64.427 63.100 0.303 0.000 0.761 236 P CB 0.185 31.997 31.700 0.186 0.000 0.795 237 G N 1.757 110.675 108.800 0.197 0.000 2.232 237 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.226 237 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.226 237 G C 0.103 175.072 174.900 0.116 0.000 0.996 237 G CA -0.377 44.798 45.100 0.126 0.000 0.626 237 G HN 0.539 nan 8.290 nan 0.000 0.509 238 E N 0.670 120.972 120.200 0.172 0.000 2.374 238 E HA 0.512 4.861 4.350 -0.001 0.000 0.260 238 E C -0.380 176.295 176.600 0.125 0.000 1.101 238 E CA 0.315 56.817 56.400 0.171 0.000 0.907 238 E CB 0.770 30.623 29.700 0.254 0.000 1.014 238 E HN 0.112 nan 8.360 nan 0.000 0.427 239 T N 2.440 117.056 114.554 0.103 0.000 2.812 239 T HA 0.541 4.890 4.350 -0.001 0.000 0.282 239 T C -0.940 173.817 174.700 0.094 0.000 0.990 239 T CA -0.604 61.488 62.100 -0.013 0.000 0.960 239 T CB 0.196 69.045 68.868 -0.032 0.000 0.948 239 T HN 0.405 nan 8.240 nan 0.000 0.438 240 F N -0.114 119.804 119.950 -0.054 0.000 2.745 240 F HA 0.880 5.407 4.527 -0.000 0.000 0.316 240 F C -0.726 175.068 175.800 -0.010 0.000 1.155 240 F CA -1.206 56.769 58.000 -0.042 0.000 0.937 240 F CB 1.235 40.192 39.000 -0.071 0.000 1.361 240 F HN 0.461 nan 8.300 nan 0.000 0.472 241 S N -0.070 115.788 115.700 0.263 0.000 2.569 241 S HA 0.703 5.173 4.470 -0.001 0.000 0.280 241 S C -0.662 174.085 174.600 0.245 0.000 1.111 241 S CA -0.047 58.243 58.200 0.149 0.000 0.887 241 S CB 1.459 64.695 63.200 0.060 0.000 1.095 241 S HN 1.220 nan 8.310 nan 0.000 0.476 242 T N 1.125 115.779 114.554 0.167 0.000 2.788 242 T HA 0.399 4.749 4.350 -0.001 0.000 0.287 242 T C 0.002 174.795 174.700 0.156 0.000 1.007 242 T CA -0.387 61.811 62.100 0.163 0.000 1.005 242 T CB 0.288 69.240 68.868 0.140 0.000 1.012 242 T HN 0.589 nan 8.240 nan 0.000 0.530 243 N N 0.493 119.286 118.700 0.155 0.000 2.703 243 N HA 0.304 5.044 4.740 -0.001 0.000 0.283 243 N C -1.399 174.191 175.510 0.134 0.000 1.851 243 N CA -0.455 52.671 53.050 0.127 0.000 0.826 243 N CB 0.402 38.941 38.487 0.087 0.000 1.239 243 N HN 0.533 nan 8.380 nan 0.000 0.495 244 V N 0.486 120.512 119.914 0.186 0.000 2.546 244 V HA 0.470 4.589 4.120 -0.001 0.000 0.284 244 V C 0.402 176.562 176.094 0.109 0.000 1.050 244 V CA -0.534 61.863 62.300 0.162 0.000 0.981 244 V CB 1.367 33.331 31.823 0.235 0.000 0.990 244 V HN 0.453 nan 8.190 nan 0.000 0.474 245 S N 5.172 120.914 115.700 0.071 0.000 2.478 245 S HA 0.765 5.234 4.470 -0.001 0.000 0.312 245 S C -0.868 173.745 174.600 0.022 0.000 1.094 245 S CA -0.543 57.683 58.200 0.043 0.000 1.081 245 S CB 0.453 63.711 63.200 0.097 0.000 1.007 245 S HN 0.534 nan 8.310 nan 0.000 0.475 246 I N 5.356 125.876 120.570 -0.083 0.000 2.499 246 I HA 0.421 4.590 4.170 -0.001 0.000 0.288 246 I C -0.566 175.413 176.117 -0.229 0.000 1.048 246 I CA -0.642 60.614 61.300 -0.074 0.000 1.062 246 I CB 1.810 39.777 38.000 -0.055 0.000 1.238 246 I HN 0.592 nan 8.210 nan 0.000 0.426 247 H N 4.502 123.561 119.070 -0.019 0.000 2.538 247 H HA 0.738 5.294 4.556 -0.000 0.000 0.353 247 H C -0.775 174.531 175.328 -0.037 0.000 1.109 247 H CA -0.800 55.234 56.048 -0.022 0.000 1.192 247 H CB 2.446 32.200 29.762 -0.013 0.000 1.555 247 H HN 0.667 nan 8.280 nan 0.000 0.518 248 A N 3.944 126.793 122.820 0.047 0.000 2.343 248 A HA 0.609 4.929 4.320 -0.001 0.000 0.316 248 A C -0.590 176.973 177.584 -0.035 0.000 1.104 248 A CA -0.650 51.377 52.037 -0.017 0.000 0.768 248 A CB 0.819 19.791 19.000 -0.046 0.000 1.213 248 A HN 0.627 nan 8.150 nan 0.000 0.456 249 I N 2.293 122.791 120.570 -0.121 0.000 2.439 249 I HA 0.450 4.620 4.170 -0.001 0.000 0.283 249 I C 0.417 176.262 176.117 -0.454 0.000 1.023 249 I CA -0.458 60.716 61.300 -0.210 0.000 1.100 249 I CB 1.866 39.762 38.000 -0.174 0.000 1.238 249 I HN 0.723 nan 8.210 nan 0.000 0.445 250 A N 5.380 128.020 122.820 -0.300 0.000 2.309 250 A HA 0.356 4.675 4.320 -0.001 0.000 0.290 250 A C 0.542 177.965 177.584 -0.269 0.000 1.206 250 A CA -0.326 51.537 52.037 -0.289 0.000 0.850 250 A CB -0.039 18.938 19.000 -0.038 0.000 1.118 250 A HN 0.756 nan 8.150 nan 0.000 0.523 251 H N 1.406 120.473 119.070 -0.005 0.000 2.551 251 H HA 0.054 4.610 4.556 -0.000 0.000 0.266 251 H C -0.224 175.115 175.328 0.019 0.000 0.964 251 H CA 1.124 57.177 56.048 0.008 0.000 1.180 251 H CB 0.267 30.031 29.762 0.004 0.000 1.408 251 H HN 0.912 nan 8.280 nan 0.000 0.563 252 D N -1.332 119.128 120.400 0.100 0.000 2.781 252 D HA 0.088 4.728 4.640 -0.001 0.000 0.295 252 D C -0.054 176.290 176.300 0.073 0.000 1.143 252 D CA -0.673 53.377 54.000 0.083 0.000 1.076 252 D CB 0.495 41.344 40.800 0.082 0.000 1.444 252 D HN -0.281 nan 8.370 nan 0.000 0.567 253 D N -0.600 119.842 120.400 0.069 0.000 2.388 253 D HA 0.056 4.696 4.640 -0.001 0.000 0.221 253 D C -0.125 176.224 176.300 0.082 0.000 1.133 253 D CA -0.063 53.979 54.000 0.070 0.000 0.831 253 D CB 0.428 41.260 40.800 0.052 0.000 0.962 253 D HN 0.192 nan 8.370 nan 0.000 0.502 254 Q N 0.699 120.558 119.800 0.098 0.000 2.373 254 Q HA 0.162 4.502 4.340 -0.001 0.000 0.255 254 Q C 0.357 176.454 176.000 0.162 0.000 0.980 254 Q CA 0.367 56.236 55.803 0.109 0.000 0.882 254 Q CB 0.916 29.717 28.738 0.104 0.000 1.249 254 Q HN -0.023 nan 8.270 nan 0.000 0.438 255 T N 3.347 117.976 114.554 0.125 0.000 2.897 255 T HA 0.443 4.792 4.350 -0.001 0.000 0.294 255 T C -0.351 174.456 174.700 0.180 0.000 1.004 255 T CA -0.201 61.960 62.100 0.101 0.000 1.106 255 T CB 0.094 68.983 68.868 0.034 0.000 0.949 255 T HN 0.439 nan 8.240 nan 0.000 0.520 256 Y N -0.589 119.720 120.300 0.015 0.000 2.615 256 Y HA 0.760 5.309 4.550 -0.001 0.000 0.341 256 Y C -0.330 175.583 175.900 0.021 0.000 1.089 256 Y CA -1.555 56.554 58.100 0.014 0.000 1.049 256 Y CB 0.893 39.347 38.460 -0.009 0.000 1.296 256 Y HN 0.618 nan 8.280 nan 0.000 0.470 257 S N 2.798 118.595 115.700 0.160 0.000 2.621 257 S HA 0.806 5.275 4.470 -0.001 0.000 0.302 257 S C -0.826 173.902 174.600 0.212 0.000 1.093 257 S CA -0.782 57.474 58.200 0.092 0.000 1.017 257 S CB 1.954 65.212 63.200 0.098 0.000 1.077 257 S HN 1.047 nan 8.310 nan 0.000 0.517 258 M N 1.600 121.317 119.600 0.195 0.000 2.484 258 M HA 0.493 4.973 4.480 -0.001 0.000 0.289 258 M C -2.428 174.057 176.300 0.308 0.000 1.206 258 M CA -0.307 55.123 55.300 0.217 0.000 0.892 258 M CB 2.082 34.732 32.600 0.084 0.000 1.712 258 M HN 0.785 nan 8.290 nan 0.000 0.462 259 D N 3.421 123.993 120.400 0.287 0.000 2.863 259 D HA 0.393 5.032 4.640 -0.001 0.000 0.245 259 D C -1.298 175.191 176.300 0.315 0.000 1.211 259 D CA -0.244 53.940 54.000 0.307 0.000 0.888 259 D CB 2.862 43.780 40.800 0.197 0.000 1.483 259 D HN 0.343 nan 8.370 nan 0.000 0.533 260 V N 2.533 122.641 119.914 0.324 0.000 2.333 260 V HA 0.262 4.382 4.120 -0.001 0.000 0.274 260 V C 0.185 176.425 176.094 0.243 0.000 1.028 260 V CA -0.574 61.868 62.300 0.236 0.000 0.851 260 V CB 1.519 33.503 31.823 0.268 0.000 1.000 260 V HN 0.285 nan 8.190 nan 0.000 0.456 261 V N 4.529 124.522 119.914 0.132 0.000 2.459 261 V HA 0.472 4.592 4.120 -0.001 0.000 0.295 261 V C -0.792 175.257 176.094 -0.075 0.000 1.029 261 V CA -0.810 61.557 62.300 0.112 0.000 0.874 261 V CB 1.882 33.789 31.823 0.140 0.000 0.985 261 V HN 0.874 nan 8.190 nan 0.000 0.438 262 W N 4.987 126.325 121.300 0.063 0.000 2.429 262 W HA 0.737 5.397 4.660 -0.001 0.000 0.314 262 W C -0.510 175.950 176.519 -0.098 0.000 1.062 262 W CA -0.338 57.017 57.345 0.017 0.000 1.211 262 W CB 1.421 30.876 29.460 -0.008 0.000 1.305 262 W HN 0.322 nan 8.180 nan 0.000 0.476 263 L N 3.811 125.095 121.223 0.103 0.000 2.346 263 L HA 0.651 4.991 4.340 -0.001 0.000 0.274 263 L C -0.063 176.693 176.870 -0.191 0.000 1.007 263 L CA -1.303 53.413 54.840 -0.206 0.000 0.818 263 L CB 2.040 43.838 42.059 -0.435 0.000 1.284 263 L HN 0.334 nan 8.230 nan 0.000 0.424 264 R N 1.947 122.157 120.500 -0.484 0.000 2.534 264 R HA 0.634 4.974 4.340 -0.001 0.000 0.301 264 R C -1.877 174.020 176.300 -0.672 0.000 0.961 264 R CA -0.460 55.289 56.100 -0.584 0.000 0.871 264 R CB 1.368 31.356 30.300 -0.520 0.000 1.170 264 R HN 0.388 nan 8.270 nan 0.000 0.446 265 F N 1.809 121.630 119.950 -0.214 0.000 2.507 265 F HA 0.219 4.746 4.527 -0.000 0.000 0.325 265 F C 0.177 175.925 175.800 -0.088 0.000 1.116 265 F CA -0.861 57.077 58.000 -0.104 0.000 0.930 265 F CB 1.815 40.775 39.000 -0.066 0.000 1.146 265 F HN 0.548 nan 8.300 nan 0.000 0.447 266 D N 1.884 122.347 120.400 0.106 0.000 2.424 266 D HA 0.314 4.954 4.640 -0.001 0.000 0.244 266 D C -0.959 175.385 176.300 0.074 0.000 1.134 266 D CA 0.212 54.251 54.000 0.065 0.000 0.881 266 D CB 0.964 41.791 40.800 0.045 0.000 1.191 266 D HN 0.231 nan 8.370 nan 0.000 0.445 267 V N 5.802 125.747 119.914 0.052 0.000 2.284 267 V HA 0.314 4.434 4.120 -0.001 0.000 0.274 267 V C -1.975 174.129 176.094 0.016 0.000 1.023 267 V CA -1.460 60.856 62.300 0.027 0.000 0.808 267 V CB 0.847 32.680 31.823 0.017 0.000 1.035 267 V HN 0.658 nan 8.190 nan 0.000 0.445 268 P HA 0.122 nan 4.420 nan 0.000 0.267 268 P C 1.248 178.550 177.300 0.003 0.000 1.200 268 P CA 0.215 63.320 63.100 0.008 0.000 0.772 268 P CB 0.648 32.352 31.700 0.006 0.000 0.855 269 T N 0.088 114.646 114.554 0.006 0.000 2.803 269 T HA -0.140 4.210 4.350 -0.001 0.000 0.269 269 T C 1.528 176.229 174.700 0.002 0.000 1.052 269 T CA 1.994 64.097 62.100 0.005 0.000 1.136 269 T CB -0.534 68.339 68.868 0.008 0.000 0.864 269 T HN 0.574 nan 8.240 nan 0.000 0.467 270 S N -0.301 115.401 115.700 0.002 0.000 2.603 270 S HA 0.088 4.557 4.470 -0.001 0.000 0.220 270 S C 0.839 175.438 174.600 -0.001 0.000 0.967 270 S CA -0.439 57.762 58.200 0.002 0.000 0.920 270 S CB -0.791 62.411 63.200 0.004 0.000 0.773 270 S HN 0.402 nan 8.310 nan 0.000 0.529 271 c N 2.281 120.877 118.600 -0.006 0.000 2.514 271 c HA 0.717 5.287 4.570 -0.001 0.000 0.392 271 c C 1.975 176.056 174.090 -0.015 0.000 1.294 271 c CA -0.163 56.158 56.329 -0.012 0.000 1.957 271 c CB 0.137 42.634 42.510 -0.022 0.000 2.541 271 c HN 0.647 nan 8.230 nan 0.000 0.569 272 A N 2.932 125.746 122.820 -0.010 0.000 1.930 272 A HA 0.072 4.392 4.320 -0.001 0.000 0.215 272 A C 0.675 178.248 177.584 -0.018 0.000 1.176 272 A CA 1.069 53.102 52.037 -0.006 0.000 0.632 272 A CB -0.022 18.980 19.000 0.003 0.000 0.819 272 A HN 0.961 nan 8.150 nan 0.000 0.445 273 E N -2.133 118.051 120.200 -0.026 0.000 2.401 273 E HA 0.521 4.871 4.350 -0.001 0.000 0.280 273 E C -1.410 175.160 176.600 -0.049 0.000 1.039 273 E CA -1.047 55.327 56.400 -0.043 0.000 0.814 273 E CB 0.526 30.214 29.700 -0.020 0.000 1.275 273 E HN -0.044 nan 8.360 nan 0.000 0.448 274 M N 1.392 120.950 119.600 -0.070 0.000 2.318 274 M HA 0.422 4.902 4.480 -0.001 0.000 0.347 274 M C -0.366 175.887 176.300 -0.079 0.000 1.175 274 M CA -0.273 54.976 55.300 -0.084 0.000 1.075 274 M CB 0.982 33.524 32.600 -0.097 0.000 1.614 274 M HN 0.526 nan 8.290 nan 0.000 0.456 275 R N 2.831 123.272 120.500 -0.099 0.000 2.439 275 R HA 0.641 4.980 4.340 -0.001 0.000 0.310 275 R C -0.912 175.311 176.300 -0.127 0.000 0.955 275 R CA -0.620 55.454 56.100 -0.043 0.000 0.853 275 R CB 1.648 31.995 30.300 0.079 0.000 1.171 275 R HN 0.641 nan 8.270 nan 0.000 0.449 276 I N 3.870 124.393 120.570 -0.078 0.000 2.304 276 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 276 I C -0.443 175.726 176.117 0.086 0.000 1.018 276 I CA -0.729 60.487 61.300 -0.139 0.000 1.260 276 I CB 0.596 38.495 38.000 -0.168 0.000 1.390 276 I HN 0.361 nan 8.210 nan 0.000 0.475 277 Y N 5.956 126.154 120.300 -0.170 0.000 2.627 277 Y HA 0.069 4.619 4.550 -0.000 0.000 0.347 277 Y C 1.443 177.253 175.900 -0.150 0.000 1.099 277 Y CA -0.706 57.330 58.100 -0.107 0.000 1.408 277 Y CB -0.182 38.235 38.460 -0.073 0.000 1.247 277 Y HN 0.642 nan 8.280 nan 0.000 0.506 278 E N 1.603 121.820 120.200 0.029 0.000 2.070 278 E HA -0.258 4.092 4.350 -0.001 0.000 0.197 278 E C 1.973 178.590 176.600 0.029 0.000 1.004 278 E CA 2.212 58.584 56.400 -0.046 0.000 0.805 278 E CB 0.299 30.118 29.700 0.198 0.000 0.744 278 E HN 0.624 nan 8.360 nan 0.000 0.451 279 S N -0.251 115.502 115.700 0.088 0.000 2.399 279 S HA -0.185 4.285 4.470 -0.001 0.000 0.231 279 S C 2.270 176.747 174.600 -0.205 0.000 1.022 279 S CA 1.199 59.448 58.200 0.082 0.000 0.983 279 S CB -0.798 62.471 63.200 0.116 0.000 0.803 279 S HN 0.451 nan 8.310 nan 0.000 0.480 280 c N 1.505 120.041 118.600 -0.108 0.000 2.419 280 c HA 0.166 4.736 4.570 -0.001 0.000 0.281 280 c C 2.612 176.587 174.090 -0.191 0.000 1.336 280 c CA 0.385 56.629 56.329 -0.141 0.000 1.770 280 c CB -1.648 40.933 42.510 0.118 0.000 1.929 280 c HN 0.620 nan 8.230 nan 0.000 0.509 281 L N -0.713 120.383 121.223 -0.211 0.000 2.127 281 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 281 L C 2.144 178.852 176.870 -0.270 0.000 1.089 281 L CA 1.786 56.492 54.840 -0.224 0.000 0.757 281 L CB -0.720 40.914 42.059 -0.708 0.000 0.899 281 L HN 0.400 nan 8.230 nan 0.000 0.434 282 Y N -0.920 119.259 120.300 -0.203 0.000 2.475 282 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 282 Y C 0.796 176.690 175.900 -0.010 0.000 1.121 282 Y CA 0.284 58.333 58.100 -0.085 0.000 1.257 282 Y CB -0.152 38.271 38.460 -0.061 0.000 1.026 282 Y HN 0.406 nan 8.280 nan 0.000 0.555 283 H N -3.598 115.580 119.070 0.180 0.000 2.600 283 H HA 0.297 4.853 4.556 -0.001 0.000 0.224 283 H C -2.682 172.642 175.328 -0.006 0.000 1.413 283 H CA -2.966 53.135 56.048 0.088 0.000 1.401 283 H CB -0.055 29.763 29.762 0.095 0.000 1.772 283 H HN -0.151 nan 8.280 nan 0.000 0.528 284 P HA -0.136 nan 4.420 nan 0.000 0.236 284 P C 0.461 177.664 177.300 -0.161 0.000 1.172 284 P CA 0.833 63.794 63.100 -0.233 0.000 0.759 284 P CB 0.517 31.747 31.700 -0.783 0.000 0.843 285 Q N -0.807 118.957 119.800 -0.060 0.000 2.282 285 Q HA 0.223 4.563 4.340 -0.001 0.000 0.206 285 Q C 0.920 176.917 176.000 -0.005 0.000 0.878 285 Q CA -0.216 55.556 55.803 -0.051 0.000 0.944 285 Q CB 0.371 29.081 28.738 -0.047 0.000 1.100 285 Q HN 0.402 nan 8.270 nan 0.000 0.509 286 L N 1.742 122.991 121.223 0.044 0.000 2.439 286 L HA 0.043 4.383 4.340 -0.001 0.000 0.269 286 L C -1.258 175.625 176.870 0.022 0.000 1.179 286 L CA -1.324 53.526 54.840 0.017 0.000 0.828 286 L CB 0.217 42.275 42.059 -0.002 0.000 1.106 286 L HN -0.114 nan 8.230 nan 0.000 0.467 287 P HA -0.216 nan 4.420 nan 0.000 0.215 287 P C 0.804 178.124 177.300 0.033 0.000 1.163 287 P CA 1.373 64.480 63.100 0.011 0.000 0.894 287 P CB 0.232 31.933 31.700 0.001 0.000 0.791 288 E N -1.686 118.541 120.200 0.046 0.000 2.338 288 E HA -0.100 4.250 4.350 -0.001 0.000 0.197 288 E C 1.705 178.390 176.600 0.141 0.000 1.007 288 E CA 0.823 57.270 56.400 0.080 0.000 0.849 288 E CB -1.084 28.654 29.700 0.063 0.000 0.774 288 E HN 0.319 nan 8.360 nan 0.000 0.506 289 c N -0.290 118.387 118.600 0.128 0.000 2.527 289 c HA 0.213 4.783 4.570 -0.001 0.000 0.280 289 c C 2.280 176.404 174.090 0.056 0.000 1.353 289 c CA -0.210 56.203 56.329 0.141 0.000 1.749 289 c CB -0.573 42.026 42.510 0.148 0.000 2.088 289 c HN 0.390 nan 8.230 nan 0.000 0.508 290 L N 0.497 121.737 121.223 0.028 0.000 2.156 290 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 290 L C 0.949 177.826 176.870 0.011 0.000 1.095 290 L CA 1.210 56.049 54.840 -0.002 0.000 0.770 290 L CB -0.231 41.820 42.059 -0.014 0.000 0.914 290 L HN 0.182 nan 8.230 nan 0.000 0.439 291 S N 0.406 116.124 115.700 0.030 0.000 2.080 291 S HA 0.272 4.741 4.470 -0.001 0.000 0.162 291 S C -2.298 172.337 174.600 0.059 0.000 1.618 291 S CA -1.007 57.212 58.200 0.031 0.000 1.200 291 S CB 0.564 63.780 63.200 0.027 0.000 1.135 291 S HN 0.046 nan 8.310 nan 0.000 0.455 292 P HA 0.112 nan 4.420 nan 0.000 0.264 292 P C 0.718 178.085 177.300 0.112 0.000 1.193 292 P CA -0.026 63.135 63.100 0.102 0.000 0.763 292 P CB 0.923 32.523 31.700 -0.165 0.000 0.810 293 A N 3.675 126.617 122.820 0.204 0.000 2.019 293 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 293 A C 1.199 178.849 177.584 0.111 0.000 1.164 293 A CA 1.221 53.337 52.037 0.133 0.000 0.644 293 A CB -0.717 18.355 19.000 0.120 0.000 0.805 293 A HN 0.521 nan 8.150 nan 0.000 0.449 294 D N 0.833 121.320 120.400 0.144 0.000 2.767 294 D HA 0.424 5.064 4.640 -0.001 0.000 0.231 294 D C 1.209 177.514 176.300 0.009 0.000 1.105 294 D CA 0.845 54.891 54.000 0.075 0.000 1.024 294 D CB -0.459 40.404 40.800 0.105 0.000 1.123 294 D HN 0.541 nan 8.370 nan 0.000 0.470 295 A N 2.982 125.811 122.820 0.015 0.000 5.778 295 A HA -0.215 4.104 4.320 -0.001 0.000 0.313 295 A C -1.425 176.151 177.584 -0.013 0.000 1.849 295 A CA 0.589 52.628 52.037 0.003 0.000 0.746 295 A CB -1.654 17.349 19.000 0.005 0.000 1.308 295 A HN 0.394 nan 8.150 nan 0.000 0.397 296 P HA 0.306 nan 4.420 nan 0.000 0.254 296 P C -0.018 177.267 177.300 -0.026 0.000 1.494 296 P CA 0.685 63.778 63.100 -0.012 0.000 0.961 296 P CB -0.685 31.016 31.700 0.002 0.000 1.493 297 c N 0.103 118.675 118.600 -0.046 0.000 2.470 297 c HA 0.696 5.266 4.570 -0.001 0.000 0.311 297 c C 1.068 175.081 174.090 -0.129 0.000 1.387 297 c CA -0.492 55.799 56.329 -0.063 0.000 1.783 297 c CB -1.277 41.209 42.510 -0.040 0.000 2.416 297 c HN 0.303 nan 8.230 nan 0.000 0.558 298 A N 0.592 123.293 122.820 -0.197 0.000 2.386 298 A HA 0.855 5.174 4.320 -0.001 0.000 0.311 298 A C -0.487 176.819 177.584 -0.463 0.000 1.068 298 A CA -0.198 51.602 52.037 -0.395 0.000 0.743 298 A CB 0.785 19.426 19.000 -0.598 0.000 1.258 298 A HN 0.593 nan 8.150 nan 0.000 0.429 299 A N 1.370 123.795 122.820 -0.659 0.000 2.316 299 A HA 0.608 4.927 4.320 -0.001 0.000 0.324 299 A C 0.591 177.804 177.584 -0.619 0.000 1.375 299 A CA 0.181 51.607 52.037 -1.018 0.000 0.882 299 A CB -0.025 18.092 19.000 -1.471 0.000 1.152 299 A HN 1.875 nan 8.150 nan 0.000 0.512 300 S N 0.296 115.808 115.700 -0.312 0.000 2.733 300 S HA 0.380 4.849 4.470 -0.001 0.000 0.270 300 S C 0.324 174.970 174.600 0.075 0.000 1.062 300 S CA 0.564 58.689 58.200 -0.124 0.000 1.256 300 S CB 0.226 63.276 63.200 -0.249 0.000 1.187 300 S HN 1.059 nan 8.310 nan 0.000 0.666 301 T N 0.907 115.595 114.554 0.222 0.000 2.749 301 T HA 0.630 4.979 4.350 -0.001 0.000 0.310 301 T C -2.437 172.504 174.700 0.402 0.000 1.496 301 T CA -0.473 61.674 62.100 0.079 0.000 1.006 301 T CB 1.261 70.082 68.868 -0.079 0.000 1.457 301 T HN 0.766 nan 8.240 nan 0.000 0.497 302 W N 0.127 121.478 121.300 0.084 0.000 3.005 302 W HA 0.632 5.292 4.660 -0.001 0.000 0.343 302 W C 0.209 176.721 176.519 -0.012 0.000 1.243 302 W CA -0.160 57.193 57.345 0.012 0.000 1.186 302 W CB 0.044 29.473 29.460 -0.052 0.000 1.453 302 W HN 0.791 nan 8.180 nan 0.000 0.575 303 T N -2.627 112.029 114.554 0.169 0.000 3.447 303 T HA 0.295 4.644 4.350 -0.001 0.000 0.218 303 T C 0.492 175.281 174.700 0.148 0.000 0.972 303 T CA 0.449 62.596 62.100 0.078 0.000 1.264 303 T CB -0.694 68.190 68.868 0.027 0.000 1.284 303 T HN 0.402 nan 8.240 nan 0.000 0.361 304 S N 1.664 117.416 115.700 0.087 0.000 2.564 304 S HA 0.470 4.939 4.470 -0.001 0.000 0.278 304 S C -0.165 174.470 174.600 0.058 0.000 1.333 304 S CA -0.509 57.724 58.200 0.055 0.000 1.048 304 S CB 0.333 63.536 63.200 0.004 0.000 0.900 304 S HN 0.321 nan 8.310 nan 0.000 0.505 305 R N 1.692 122.220 120.500 0.046 0.000 2.338 305 R HA 0.277 4.617 4.340 -0.001 0.000 0.317 305 R C 0.823 177.122 176.300 -0.001 0.000 0.968 305 R CA -0.698 55.405 56.100 0.005 0.000 0.849 305 R CB 0.900 31.228 30.300 0.047 0.000 1.128 305 R HN 0.486 nan 8.270 nan 0.000 0.448 306 L N 2.605 123.811 121.223 -0.028 0.000 2.042 306 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 306 L C 0.185 177.034 176.870 -0.034 0.000 1.076 306 L CA 1.957 56.777 54.840 -0.034 0.000 0.749 306 L CB 0.039 42.085 42.059 -0.021 0.000 0.893 306 L HN 0.773 nan 8.230 nan 0.000 0.432 307 A N -2.279 120.574 122.820 0.056 0.000 2.604 307 A HA 0.672 4.992 4.320 -0.001 0.000 0.295 307 A C -1.571 176.233 177.584 0.367 0.000 1.067 307 A CA -0.387 51.710 52.037 0.101 0.000 0.683 307 A CB 1.475 20.245 19.000 -0.384 0.000 1.281 307 A HN -0.124 nan 8.150 nan 0.000 0.407 308 V N 1.174 121.424 119.914 0.560 0.000 2.711 308 V HA 0.585 4.705 4.120 -0.001 0.000 0.304 308 V C -0.306 176.084 176.094 0.493 0.000 1.097 308 V CA -0.493 62.107 62.300 0.499 0.000 0.906 308 V CB 1.913 33.919 31.823 0.305 0.000 1.015 308 V HN 0.941 nan 8.190 nan 0.000 0.427 309 R N 2.343 123.045 120.500 0.337 0.000 2.343 309 R HA 0.721 5.060 4.340 -0.001 0.000 0.320 309 R C -0.600 175.681 176.300 -0.032 0.000 0.956 309 R CA -0.097 55.965 56.100 -0.063 0.000 0.836 309 R CB 1.589 31.688 30.300 -0.335 0.000 1.151 309 R HN 0.792 nan 8.270 nan 0.000 0.450 310 S N 2.858 118.448 115.700 -0.182 0.000 2.549 310 S HA 0.540 5.010 4.470 -0.001 0.000 0.297 310 S C -1.463 172.928 174.600 -0.349 0.000 1.115 310 S CA -0.480 57.675 58.200 -0.075 0.000 1.059 310 S CB 1.001 64.217 63.200 0.027 0.000 1.046 310 S HN 0.414 nan 8.310 nan 0.000 0.506 311 Y N 0.232 120.519 120.300 -0.021 0.000 2.477 311 Y HA 0.724 5.273 4.550 -0.000 0.000 0.347 311 Y C 0.051 175.907 175.900 -0.074 0.000 0.981 311 Y CA -0.995 57.068 58.100 -0.061 0.000 1.033 311 Y CB 1.717 40.134 38.460 -0.072 0.000 1.245 311 Y HN 0.801 nan 8.280 nan 0.000 0.455 312 A N 0.518 123.358 122.820 0.033 0.000 2.475 312 A HA 0.678 4.998 4.320 -0.001 0.000 0.301 312 A C 0.501 178.045 177.584 -0.067 0.000 1.059 312 A CA -0.455 51.570 52.037 -0.020 0.000 0.710 312 A CB 1.087 20.080 19.000 -0.012 0.000 1.288 312 A HN 1.635 nan 8.150 nan 0.000 0.408 313 G N -0.222 108.523 108.800 -0.091 0.000 2.198 313 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.260 313 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.260 313 G C 0.406 175.200 174.900 -0.177 0.000 1.025 313 G CA 0.258 45.298 45.100 -0.100 0.000 0.769 313 G HN 1.231 nan 8.290 nan 0.000 0.507 314 c N 0.621 119.006 118.600 -0.359 0.000 2.604 314 c HA 0.845 5.415 4.570 -0.001 0.000 0.396 314 c C 1.081 174.858 174.090 -0.521 0.000 1.282 314 c CA 0.456 56.438 56.329 -0.579 0.000 2.292 314 c CB 0.820 42.629 42.510 -1.167 0.000 2.633 314 c HN 1.503 nan 8.230 nan 0.000 0.620 315 S N 1.053 116.613 115.700 -0.234 0.000 2.636 315 S HA 0.379 4.848 4.470 -0.001 0.000 0.266 315 S C 0.296 174.967 174.600 0.117 0.000 1.147 315 S CA -0.776 57.458 58.200 0.056 0.000 0.815 315 S CB 0.748 63.964 63.200 0.028 0.000 1.119 315 S HN 0.833 nan 8.310 nan 0.000 0.470 316 R N 0.257 120.834 120.500 0.128 0.000 2.117 316 R HA -0.119 4.221 4.340 -0.001 0.000 0.243 316 R C 1.804 178.133 176.300 0.048 0.000 1.143 316 R CA 2.520 58.668 56.100 0.081 0.000 0.968 316 R CB -1.009 29.327 30.300 0.059 0.000 0.863 316 R HN 0.889 nan 8.270 nan 0.000 0.444 317 T N -3.124 111.452 114.554 0.036 0.000 3.081 317 T HA 0.049 4.399 4.350 -0.001 0.000 0.250 317 T C 0.569 175.274 174.700 0.008 0.000 1.100 317 T CA 0.227 62.339 62.100 0.021 0.000 1.038 317 T CB 0.084 68.963 68.868 0.018 0.000 0.962 317 T HN 0.146 nan 8.240 nan 0.000 0.516 318 N N 2.680 121.379 118.700 -0.001 0.000 2.765 318 N HA 0.332 5.072 4.740 -0.001 0.000 0.277 318 N C -3.060 172.428 175.510 -0.037 0.000 1.750 318 N CA -2.095 50.942 53.050 -0.022 0.000 0.827 318 N CB 1.190 39.654 38.487 -0.038 0.000 1.200 318 N HN 0.166 nan 8.380 nan 0.000 0.494 319 P HA 0.168 nan 4.420 nan 0.000 0.268 319 P C -1.945 175.345 177.300 -0.017 0.000 1.205 319 P CA -0.722 62.378 63.100 -0.000 0.000 0.771 319 P CB 1.075 32.786 31.700 0.018 0.000 0.858 320 P HA -0.270 nan 4.420 nan 0.000 0.224 320 P C -1.236 176.129 177.300 0.109 0.000 1.031 320 P CA 3.191 66.247 63.100 -0.074 0.000 1.031 320 P CB -2.080 29.462 31.700 -0.264 0.000 0.742 321 P HA -0.191 nan 4.420 nan 0.000 0.217 321 P C 1.375 178.721 177.300 0.077 0.000 1.162 321 P CA 1.978 65.138 63.100 0.100 0.000 0.901 321 P CB -0.481 31.240 31.700 0.035 0.000 0.793 322 R N -0.722 119.800 120.500 0.038 0.000 2.152 322 R HA -0.077 4.263 4.340 -0.001 0.000 0.232 322 R C 1.822 178.128 176.300 0.010 0.000 1.117 322 R CA 1.601 57.709 56.100 0.012 0.000 0.981 322 R CB -1.087 29.212 30.300 -0.001 0.000 0.870 322 R HN 0.373 nan 8.270 nan 0.000 0.451 323 c N -0.712 117.914 118.600 0.042 0.000 2.614 323 c HA 0.293 4.863 4.570 -0.001 0.000 0.299 323 c C 1.086 175.213 174.090 0.062 0.000 1.293 323 c CA -1.258 55.088 56.329 0.027 0.000 1.713 323 c CB -0.981 41.510 42.510 -0.031 0.000 1.890 323 c HN 0.126 nan 8.230 nan 0.000 0.602 324 S N 0.499 116.217 115.700 0.029 0.000 2.552 324 S HA 0.472 4.942 4.470 -0.001 0.000 0.289 324 S C 0.930 175.392 174.600 -0.230 0.000 1.304 324 S CA 0.645 58.693 58.200 -0.253 0.000 1.063 324 S CB 0.736 63.783 63.200 -0.256 0.000 0.848 324 S HN 0.921 nan 8.310 nan 0.000 0.499 325 A N 4.733 127.371 122.820 -0.305 0.000 1.935 325 A HA 0.472 4.792 4.320 -0.001 0.000 0.202 325 A C 0.266 177.728 177.584 -0.204 0.000 1.772 325 A CA -0.226 51.697 52.037 -0.190 0.000 1.013 325 A CB 0.161 19.092 19.000 -0.115 0.000 1.077 325 A HN 0.775 nan 8.150 nan 0.000 0.565 326 E N -1.360 118.696 120.200 -0.241 0.000 2.416 326 E HA 0.694 5.044 4.350 -0.001 0.000 0.273 326 E C -1.238 175.161 176.600 -0.336 0.000 0.935 326 E CA -0.779 55.472 56.400 -0.248 0.000 0.784 326 E CB 2.298 31.933 29.700 -0.107 0.000 1.301 326 E HN 0.514 nan 8.360 nan 0.000 0.454 327 A N 1.817 124.364 122.820 -0.455 0.000 2.459 327 A HA 0.581 4.901 4.320 -0.001 0.000 0.296 327 A C -1.523 175.815 177.584 -0.410 0.000 1.039 327 A CA -0.662 51.154 52.037 -0.369 0.000 0.698 327 A CB 1.160 19.875 19.000 -0.475 0.000 1.261 327 A HN 0.601 nan 8.150 nan 0.000 0.405 328 H N 1.350 120.572 119.070 0.254 0.000 2.851 328 H HA 0.723 5.279 4.556 -0.001 0.000 0.372 328 H C -1.030 174.494 175.328 0.327 0.000 1.158 328 H CA -0.539 55.650 56.048 0.234 0.000 1.159 328 H CB 2.176 32.021 29.762 0.138 0.000 1.757 328 H HN 0.779 nan 8.280 nan 0.000 0.546 329 M N 1.724 121.484 119.600 0.266 0.000 2.365 329 M HA 0.257 4.736 4.480 -0.001 0.000 0.287 329 M C -1.250 175.056 176.300 0.010 0.000 1.154 329 M CA -0.497 54.831 55.300 0.046 0.000 0.941 329 M CB 2.698 35.219 32.600 -0.130 0.000 1.704 329 M HN 0.555 nan 8.290 nan 0.000 0.479 330 E N 4.872 125.049 120.200 -0.038 0.000 2.398 330 E HA 0.224 4.573 4.350 -0.001 0.000 0.263 330 E C -2.245 174.324 176.600 -0.052 0.000 1.046 330 E CA -1.394 54.988 56.400 -0.031 0.000 0.908 330 E CB 0.470 30.146 29.700 -0.040 0.000 0.963 330 E HN 0.368 nan 8.360 nan 0.000 0.431 331 P HA 0.053 nan 4.420 nan 0.000 0.274 331 P C -0.999 176.278 177.300 -0.038 0.000 1.291 331 P CA 0.110 63.189 63.100 -0.035 0.000 0.815 331 P CB 0.404 32.093 31.700 -0.018 0.000 0.897 332 V N 6.641 126.521 119.914 -0.055 0.000 2.569 332 V HA 0.260 4.380 4.120 -0.001 0.000 0.301 332 V C -2.294 173.793 176.094 -0.011 0.000 1.044 332 V CA -2.132 60.152 62.300 -0.027 0.000 0.874 332 V CB 2.088 33.892 31.823 -0.031 0.000 1.002 332 V HN 0.353 nan 8.190 nan 0.000 0.424 333 P HA 0.186 nan 4.420 nan 0.000 0.258 333 P C 1.033 178.411 177.300 0.130 0.000 1.172 333 P CA 1.653 64.778 63.100 0.042 0.000 0.762 333 P CB 0.344 32.057 31.700 0.022 0.000 0.764 334 G N 1.976 110.780 108.800 0.006 0.000 2.205 334 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.261 334 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.261 334 G C -0.172 174.533 174.900 -0.325 0.000 0.980 334 G CA -0.114 44.937 45.100 -0.081 0.000 0.632 334 G HN 0.577 nan 8.290 nan 0.000 0.533 335 L N 1.095 122.110 121.223 -0.346 0.000 2.307 335 L HA 0.871 5.210 4.340 -0.001 0.000 0.282 335 L C 0.178 176.776 176.870 -0.453 0.000 1.051 335 L CA 0.220 54.698 54.840 -0.603 0.000 0.804 335 L CB 1.504 43.220 42.059 -0.571 0.000 1.197 335 L HN 1.147 nan 8.230 nan 0.000 0.431 336 A N 3.779 126.289 122.820 -0.516 0.000 2.594 336 A HA 0.439 4.759 4.320 -0.001 0.000 0.295 336 A C -1.955 175.460 177.584 -0.281 0.000 1.071 336 A CA -0.629 51.218 52.037 -0.317 0.000 0.685 336 A CB 0.379 19.259 19.000 -0.199 0.000 1.285 336 A HN 0.747 nan 8.150 nan 0.000 0.405 337 W N 1.632 122.812 121.300 -0.200 0.000 2.356 337 W HA 0.369 5.028 4.660 -0.001 0.000 0.311 337 W C 1.037 177.478 176.519 -0.129 0.000 1.328 337 W CA 0.221 57.474 57.345 -0.153 0.000 1.251 337 W CB 0.809 30.211 29.460 -0.097 0.000 1.280 337 W HN 0.806 nan 8.180 nan 0.000 0.524 338 Q N 3.897 123.832 119.800 0.225 0.000 2.244 338 Q HA 0.240 4.580 4.340 -0.001 0.000 0.278 338 Q C 0.396 176.452 176.000 0.094 0.000 1.093 338 Q CA -0.366 55.498 55.803 0.102 0.000 0.916 338 Q CB 0.612 29.405 28.738 0.091 0.000 1.159 338 Q HN 0.590 nan 8.270 nan 0.000 0.384 339 A N 4.309 127.151 122.820 0.037 0.000 2.600 339 A HA 0.228 4.548 4.320 -0.001 0.000 0.244 339 A C 1.054 178.624 177.584 -0.023 0.000 1.016 339 A CA 0.756 52.790 52.037 -0.005 0.000 0.778 339 A CB -0.672 18.319 19.000 -0.014 0.000 0.920 339 A HN 1.733 nan 8.150 nan 0.000 0.513 340 A N 1.700 124.475 122.820 -0.075 0.000 2.704 340 A HA 0.039 4.358 4.320 -0.001 0.000 0.299 340 A C 0.650 178.206 177.584 -0.046 0.000 1.507 340 A CA 1.413 53.400 52.037 -0.083 0.000 0.776 340 A CB -1.929 17.039 19.000 -0.052 0.000 1.027 340 A HN 2.516 nan 8.150 nan 0.000 0.475 341 S N -2.155 113.521 115.700 -0.040 0.000 2.579 341 S HA 0.625 5.095 4.470 -0.001 0.000 0.272 341 S C 0.800 175.469 174.600 0.114 0.000 1.141 341 S CA 0.168 58.400 58.200 0.052 0.000 0.843 341 S CB 1.807 65.069 63.200 0.102 0.000 1.122 341 S HN 1.591 nan 8.310 nan 0.000 0.468 342 V N 0.670 120.733 119.914 0.248 0.000 3.649 342 V HA 0.429 4.549 4.120 -0.001 0.000 0.275 342 V C 0.518 177.101 176.094 0.815 0.000 1.281 342 V CA -0.122 62.492 62.300 0.523 0.000 1.143 342 V CB -0.921 31.133 31.823 0.385 0.000 0.892 342 V HN 0.629 nan 8.190 nan 0.000 0.441 343 N N 1.510 120.506 118.700 0.493 0.000 2.513 343 N HA 0.503 5.243 4.740 -0.001 0.000 0.274 343 N C -0.617 174.951 175.510 0.098 0.000 1.189 343 N CA -0.181 53.070 53.050 0.335 0.000 0.975 343 N CB 1.821 40.430 38.487 0.203 0.000 1.157 343 N HN 0.325 nan 8.380 nan 0.000 0.465 344 L N 1.188 122.254 121.223 -0.263 0.000 2.322 344 L HA 0.394 4.733 4.340 -0.001 0.000 0.279 344 L C 0.526 177.145 176.870 -0.419 0.000 1.036 344 L CA -0.442 54.049 54.840 -0.581 0.000 0.807 344 L CB 1.124 42.568 42.059 -1.025 0.000 1.226 344 L HN 0.296 nan 8.230 nan 0.000 0.433 345 E N 2.177 122.051 120.200 -0.543 0.000 2.199 345 E HA 0.470 4.819 4.350 -0.001 0.000 0.269 345 E C -1.604 174.517 176.600 -0.798 0.000 0.899 345 E CA -0.612 55.513 56.400 -0.459 0.000 0.772 345 E CB 2.153 31.684 29.700 -0.281 0.000 1.155 345 E HN 0.238 nan 8.360 nan 0.000 0.408 346 F N 2.071 121.503 119.950 -0.864 0.000 2.427 346 F HA 0.414 4.941 4.527 -0.000 0.000 0.348 346 F C 0.080 175.435 175.800 -0.742 0.000 1.125 346 F CA -0.904 56.491 58.000 -1.008 0.000 0.989 346 F CB 1.126 39.172 39.000 -1.591 0.000 1.165 346 F HN 0.123 nan 8.300 nan 0.000 0.442 347 R N 1.128 121.411 120.500 -0.360 0.000 2.407 347 R HA 0.349 4.688 4.340 -0.001 0.000 0.303 347 R C -0.363 175.873 176.300 -0.108 0.000 0.981 347 R CA -0.811 55.168 56.100 -0.201 0.000 0.905 347 R CB 0.390 30.599 30.300 -0.153 0.000 1.099 347 R HN 0.577 nan 8.270 nan 0.000 0.459 348 D N 1.591 121.961 120.400 -0.050 0.000 2.686 348 D HA -0.209 4.431 4.640 -0.001 0.000 0.235 348 D C -0.768 175.576 176.300 0.073 0.000 1.160 348 D CA 0.854 54.867 54.000 0.022 0.000 0.645 348 D CB -0.492 40.325 40.800 0.028 0.000 1.039 348 D HN 0.746 nan 8.370 nan 0.000 0.423 349 A N 0.458 123.286 122.820 0.013 0.000 2.587 349 A HA 0.407 4.726 4.320 -0.001 0.000 0.233 349 A C 0.931 178.680 177.584 0.275 0.000 1.049 349 A CA 0.819 52.885 52.037 0.047 0.000 0.754 349 A CB 0.294 19.020 19.000 -0.458 0.000 0.977 349 A HN 0.943 nan 8.150 nan 0.000 0.509 350 S N 1.323 117.265 115.700 0.403 0.000 2.661 350 S HA 0.721 5.190 4.470 -0.001 0.000 0.285 350 S C -2.489 172.328 174.600 0.362 0.000 1.138 350 S CA -1.180 57.195 58.200 0.292 0.000 0.855 350 S CB 1.530 64.778 63.200 0.079 0.000 1.136 350 S HN 0.254 nan 8.310 nan 0.000 0.484 351 P HA -0.160 nan 4.420 nan 0.000 0.220 351 P C 1.532 178.925 177.300 0.155 0.000 1.144 351 P CA 1.379 64.599 63.100 0.200 0.000 0.800 351 P CB -0.126 31.630 31.700 0.094 0.000 0.772 352 Q N -0.799 119.016 119.800 0.024 0.000 2.291 352 Q HA -0.211 4.128 4.340 -0.001 0.000 0.206 352 Q C 1.093 177.103 176.000 0.016 0.000 0.976 352 Q CA 1.582 57.352 55.803 -0.053 0.000 0.875 352 Q CB -1.006 27.615 28.738 -0.194 0.000 0.927 352 Q HN 0.411 nan 8.270 nan 0.000 0.450 353 H N 0.267 119.502 119.070 0.275 0.000 2.551 353 H HA 0.216 4.772 4.556 -0.001 0.000 0.266 353 H C 0.235 175.832 175.328 0.448 0.000 0.964 353 H CA -0.045 56.214 56.048 0.351 0.000 1.180 353 H CB 0.572 30.490 29.762 0.260 0.000 1.408 353 H HN 0.113 nan 8.280 nan 0.000 0.563 354 S N 0.786 116.793 115.700 0.512 0.000 2.549 354 S HA 0.422 4.892 4.470 -0.001 0.000 0.283 354 S C 0.772 175.574 174.600 0.337 0.000 1.320 354 S CA 0.280 58.736 58.200 0.427 0.000 1.058 354 S CB 1.084 64.429 63.200 0.241 0.000 0.882 354 S HN 0.676 nan 8.310 nan 0.000 0.498 355 G N 0.875 109.896 108.800 0.368 0.000 2.317 355 G HA2 0.358 4.317 3.960 -0.001 0.000 0.293 355 G HA3 0.358 4.317 3.960 -0.001 0.000 0.293 355 G C -2.174 172.900 174.900 0.290 0.000 1.287 355 G CA -0.965 44.270 45.100 0.226 0.000 0.850 355 G HN 0.627 nan 8.290 nan 0.000 0.515 356 L N 0.593 121.922 121.223 0.178 0.000 2.265 356 L HA 0.809 5.149 4.340 -0.001 0.000 0.289 356 L C -1.384 175.658 176.870 0.286 0.000 1.033 356 L CA -1.216 53.791 54.840 0.279 0.000 0.814 356 L CB 0.355 42.529 42.059 0.192 0.000 1.203 356 L HN 0.467 nan 8.230 nan 0.000 0.423 357 Y N 5.274 125.796 120.300 0.370 0.000 2.360 357 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 357 Y C -0.532 175.657 175.900 0.482 0.000 1.039 357 Y CA -0.665 57.703 58.100 0.446 0.000 1.109 357 Y CB 1.707 40.453 38.460 0.476 0.000 1.201 357 Y HN 0.424 nan 8.280 nan 0.000 0.458 358 L N 2.944 124.492 121.223 0.541 0.000 2.365 358 L HA 0.525 4.865 4.340 -0.001 0.000 0.273 358 L C -0.955 175.947 176.870 0.053 0.000 1.000 358 L CA -0.532 54.515 54.840 0.345 0.000 0.819 358 L CB 1.872 44.090 42.059 0.265 0.000 1.284 358 L HN 0.773 nan 8.230 nan 0.000 0.418 359 C N 4.420 123.592 119.300 -0.213 0.000 2.281 359 C HA 0.848 5.307 4.460 -0.001 0.000 0.323 359 C C -0.465 174.360 174.990 -0.275 0.000 1.270 359 C CA -0.456 58.137 59.018 -0.709 0.000 1.559 359 C CB 0.184 27.236 27.740 -1.148 0.000 2.239 359 C HN 0.551 nan 8.230 nan 0.000 0.488 360 V N 6.939 126.708 119.914 -0.243 0.000 2.540 360 V HA 0.515 4.635 4.120 -0.001 0.000 0.302 360 V C -0.296 175.733 176.094 -0.109 0.000 1.035 360 V CA -0.499 61.709 62.300 -0.152 0.000 0.873 360 V CB 1.759 33.441 31.823 -0.236 0.000 0.992 360 V HN 0.672 nan 8.190 nan 0.000 0.428 361 V N 5.230 125.072 119.914 -0.120 0.000 2.347 361 V HA 0.465 4.585 4.120 -0.001 0.000 0.280 361 V C -0.883 175.162 176.094 -0.081 0.000 1.021 361 V CA -0.665 61.616 62.300 -0.032 0.000 0.847 361 V CB 1.020 32.831 31.823 -0.020 0.000 0.990 361 V HN 0.720 nan 8.190 nan 0.000 0.444 362 Y N 3.110 123.433 120.300 0.039 0.000 2.387 362 Y HA 0.686 5.236 4.550 -0.000 0.000 0.330 362 Y C 0.134 176.030 175.900 -0.008 0.000 1.133 362 Y CA -0.826 57.308 58.100 0.056 0.000 1.152 362 Y CB 2.007 40.525 38.460 0.096 0.000 1.215 362 Y HN 0.339 nan 8.280 nan 0.000 0.466 363 V N 3.456 123.402 119.914 0.053 0.000 2.482 363 V HA 0.243 4.363 4.120 -0.001 0.000 0.295 363 V C -0.638 175.502 176.094 0.076 0.000 1.026 363 V CA -1.405 60.815 62.300 -0.133 0.000 0.856 363 V CB 1.366 32.670 31.823 -0.865 0.000 1.001 363 V HN 0.938 nan 8.190 nan 0.000 0.424 364 N N 3.990 122.791 118.700 0.168 0.000 2.727 364 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 364 N C 0.276 175.929 175.510 0.240 0.000 1.048 364 N CA 1.252 54.417 53.050 0.191 0.000 0.714 364 N CB -0.771 37.825 38.487 0.181 0.000 0.959 364 N HN 0.979 nan 8.380 nan 0.000 0.544 365 D N -2.791 117.766 120.400 0.262 0.000 3.076 365 D HA -0.248 4.391 4.640 -0.001 0.000 0.218 365 D C -0.040 176.584 176.300 0.540 0.000 1.156 365 D CA 1.460 55.639 54.000 0.298 0.000 0.921 365 D CB -1.399 39.505 40.800 0.174 0.000 1.113 365 D HN 0.795 nan 8.370 nan 0.000 0.418 366 H N -0.209 119.145 119.070 0.472 0.000 2.589 366 H HA 0.552 5.108 4.556 -0.001 0.000 0.351 366 H C -0.092 175.470 175.328 0.390 0.000 1.074 366 H CA -0.674 55.639 56.048 0.442 0.000 1.203 366 H CB 0.703 30.682 29.762 0.361 0.000 1.558 366 H HN -0.045 nan 8.280 nan 0.000 0.522 367 I N 5.552 125.874 120.570 -0.413 0.000 2.662 367 I HA -0.068 4.101 4.170 -0.001 0.000 0.285 367 I C 0.937 176.872 176.117 -0.304 0.000 1.161 367 I CA 0.733 61.705 61.300 -0.547 0.000 1.415 367 I CB 0.433 38.043 38.000 -0.651 0.000 1.385 367 I HN 0.750 nan 8.210 nan 0.000 0.552 368 H N 5.102 124.030 119.070 -0.238 0.000 2.740 368 H HA 0.496 5.052 4.556 -0.001 0.000 0.265 368 H C 0.244 175.561 175.328 -0.018 0.000 0.978 368 H CA -0.017 55.981 56.048 -0.083 0.000 1.198 368 H CB 1.099 30.836 29.762 -0.041 0.000 1.467 368 H HN 0.737 nan 8.280 nan 0.000 0.511 369 A N 0.949 123.816 122.820 0.079 0.000 2.590 369 A HA 0.436 4.756 4.320 -0.001 0.000 0.294 369 A C -2.059 175.589 177.584 0.107 0.000 1.046 369 A CA -0.799 51.278 52.037 0.068 0.000 0.684 369 A CB 1.292 20.303 19.000 0.020 0.000 1.279 369 A HN 0.332 nan 8.150 nan 0.000 0.415 370 W N 0.633 121.875 121.300 -0.096 0.000 3.153 370 W HA 0.746 5.406 4.660 -0.000 0.000 0.316 370 W C -0.537 175.950 176.519 -0.053 0.000 1.255 370 W CA -0.592 56.677 57.345 -0.127 0.000 1.192 370 W CB 0.900 30.253 29.460 -0.178 0.000 1.400 370 W HN 1.761 nan 8.180 nan 0.000 0.568 371 G N 1.371 110.200 108.800 0.048 0.000 2.677 371 G HA2 0.644 4.603 3.960 -0.001 0.000 0.291 371 G HA3 0.644 4.603 3.960 -0.001 0.000 0.291 371 G C -1.827 173.219 174.900 0.243 0.000 1.435 371 G CA -0.840 44.177 45.100 -0.138 0.000 0.826 371 G HN 1.110 nan 8.290 nan 0.000 0.491 372 H N -1.183 117.954 119.070 0.112 0.000 2.747 372 H HA 0.770 5.326 4.556 -0.001 0.000 0.371 372 H C -1.525 173.939 175.328 0.227 0.000 1.161 372 H CA -1.265 54.938 56.048 0.259 0.000 1.167 372 H CB 2.129 32.083 29.762 0.321 0.000 1.732 372 H HN 0.439 nan 8.280 nan 0.000 0.544 373 I N 2.092 122.865 120.570 0.338 0.000 2.548 373 I HA 0.108 4.277 4.170 -0.001 0.000 0.287 373 I C -0.486 175.847 176.117 0.360 0.000 1.103 373 I CA -0.511 60.946 61.300 0.260 0.000 1.049 373 I CB 2.383 40.550 38.000 0.280 0.000 1.232 373 I HN 0.523 nan 8.210 nan 0.000 0.429 374 T N 7.087 121.822 114.554 0.302 0.000 2.723 374 T HA 0.511 4.861 4.350 -0.001 0.000 0.297 374 T C 0.026 174.894 174.700 0.279 0.000 0.925 374 T CA -0.004 62.281 62.100 0.308 0.000 1.030 374 T CB 0.090 69.095 68.868 0.229 0.000 0.905 374 T HN 0.272 nan 8.240 nan 0.000 0.502 375 I N 4.337 125.088 120.570 0.302 0.000 2.354 375 I HA 0.481 4.651 4.170 -0.001 0.000 0.286 375 I C 0.374 176.688 176.117 0.328 0.000 1.007 375 I CA -0.295 61.115 61.300 0.182 0.000 1.167 375 I CB 0.783 38.705 38.000 -0.130 0.000 1.320 375 I HN 0.713 nan 8.210 nan 0.000 0.458 376 S N 2.550 118.386 115.700 0.227 0.000 2.656 376 S HA 0.439 4.908 4.470 -0.001 0.000 0.265 376 S C -0.374 173.857 174.600 -0.615 0.000 1.132 376 S CA -0.932 57.263 58.200 -0.009 0.000 0.819 376 S CB 1.381 64.644 63.200 0.105 0.000 1.119 376 S HN 0.559 nan 8.310 nan 0.000 0.476 377 T N -1.231 112.893 114.554 -0.717 0.000 2.849 377 T HA 0.689 5.038 4.350 -0.001 0.000 0.284 377 T C 1.637 176.189 174.700 -0.247 0.000 1.004 377 T CA -0.214 61.507 62.100 -0.633 0.000 1.021 377 T CB 0.669 69.273 68.868 -0.440 0.000 1.013 377 T HN 1.459 nan 8.240 nan 0.000 0.527 378 A N 1.290 123.993 122.820 -0.195 0.000 1.902 378 A HA 0.151 4.471 4.320 -0.001 0.000 0.217 378 A C 2.653 180.228 177.584 -0.016 0.000 1.181 378 A CA 1.853 53.831 52.037 -0.099 0.000 0.623 378 A CB -1.566 17.368 19.000 -0.111 0.000 0.818 378 A HN 1.263 nan 8.150 nan 0.000 0.443 379 A N -0.856 121.942 122.820 -0.037 0.000 1.933 379 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 379 A C 2.051 179.645 177.584 0.016 0.000 1.175 379 A CA 1.656 53.689 52.037 -0.007 0.000 0.628 379 A CB -0.449 18.540 19.000 -0.019 0.000 0.814 379 A HN 0.673 nan 8.150 nan 0.000 0.444 380 Q N -2.284 117.521 119.800 0.008 0.000 2.424 380 Q HA 0.082 4.421 4.340 -0.001 0.000 0.204 380 Q C -0.079 175.948 176.000 0.044 0.000 0.933 380 Q CA -0.261 55.555 55.803 0.021 0.000 0.929 380 Q CB -0.003 28.742 28.738 0.012 0.000 1.037 380 Q HN 0.723 nan 8.270 nan 0.000 0.511 381 Y N 2.347 122.622 120.300 -0.042 0.000 2.717 381 Y HA -0.052 4.498 4.550 -0.000 0.000 0.330 381 Y C -0.336 175.566 175.900 0.003 0.000 1.217 381 Y CA 0.327 58.415 58.100 -0.019 0.000 1.506 381 Y CB 0.401 38.835 38.460 -0.042 0.000 1.268 381 Y HN -0.137 nan 8.280 nan 0.000 0.561 382 R N 4.750 124.813 120.500 -0.728 0.000 2.574 382 R HA 0.158 4.498 4.340 -0.001 0.000 0.288 382 R C -1.086 174.784 176.300 -0.717 0.000 1.004 382 R CA -1.327 54.480 56.100 -0.488 0.000 0.895 382 R CB 1.213 31.383 30.300 -0.216 0.000 1.191 382 R HN 0.761 nan 8.270 nan 0.000 0.444 383 N N 1.212 119.685 118.700 -0.380 0.000 2.412 383 N HA 0.064 4.803 4.740 -0.001 0.000 0.254 383 N C -1.023 174.423 175.510 -0.106 0.000 1.232 383 N CA 0.345 53.301 53.050 -0.156 0.000 0.880 383 N CB 0.815 39.330 38.487 0.047 0.000 1.076 383 N HN 0.642 nan 8.380 nan 0.000 0.458 384 A N 2.832 125.640 122.820 -0.020 0.000 2.288 384 A HA 0.551 4.871 4.320 -0.001 0.000 0.320 384 A C -0.507 177.083 177.584 0.010 0.000 1.217 384 A CA -0.724 51.307 52.037 -0.010 0.000 0.840 384 A CB 0.513 19.543 19.000 0.050 0.000 1.179 384 A HN 0.646 nan 8.150 nan 0.000 0.504 385 V N 1.199 121.100 119.914 -0.023 0.000 2.495 385 V HA 0.723 4.842 4.120 -0.001 0.000 0.298 385 V C -0.319 175.766 176.094 -0.014 0.000 1.031 385 V CA -0.789 61.513 62.300 0.003 0.000 0.871 385 V CB 1.259 33.097 31.823 0.024 0.000 0.988 385 V HN 0.542 nan 8.190 nan 0.000 0.432 386 V N 4.354 124.275 119.914 0.011 0.000 2.408 386 V HA 0.355 4.475 4.120 -0.001 0.000 0.267 386 V C 0.299 176.444 176.094 0.084 0.000 1.047 386 V CA -0.216 62.122 62.300 0.062 0.000 0.937 386 V CB 0.677 32.584 31.823 0.139 0.000 0.999 386 V HN 0.920 nan 8.190 nan 0.000 0.472 387 E N 5.968 126.224 120.200 0.093 0.000 2.105 387 E HA 0.257 4.607 4.350 -0.001 0.000 0.285 387 E C -0.049 176.583 176.600 0.053 0.000 1.055 387 E CA -0.096 56.339 56.400 0.058 0.000 0.843 387 E CB 1.095 30.819 29.700 0.040 0.000 1.067 387 E HN 0.812 nan 8.360 nan 0.000 0.398 388 Q N 3.073 122.902 119.800 0.048 0.000 2.399 388 Q HA 0.662 5.001 4.340 -0.001 0.000 0.276 388 Q C -2.294 173.721 176.000 0.026 0.000 1.098 388 Q CA -1.924 53.916 55.803 0.060 0.000 0.827 388 Q CB 1.484 30.277 28.738 0.091 0.000 1.386 388 Q HN 0.129 nan 8.270 nan 0.000 0.443 389 P HA 0.163 nan 4.420 nan 0.000 0.274 389 P C -0.479 176.829 177.300 0.013 0.000 1.260 389 P CA -0.531 62.575 63.100 0.010 0.000 0.793 389 P CB 0.549 32.258 31.700 0.015 0.000 1.048 390 L N 1.203 122.429 121.223 0.005 0.000 2.506 390 L HA 0.035 4.375 4.340 -0.001 0.000 0.281 390 L C 1.251 178.127 176.870 0.009 0.000 1.228 390 L CA 0.609 55.452 54.840 0.006 0.000 0.850 390 L CB -0.725 41.334 42.059 0.001 0.000 1.110 390 L HN 0.483 nan 8.230 nan 0.000 0.496 391 D N 1.418 121.824 120.400 0.010 0.000 2.380 391 D HA 0.039 4.679 4.640 -0.001 0.000 0.254 391 D C 1.261 177.564 176.300 0.005 0.000 1.288 391 D CA -0.148 53.858 54.000 0.011 0.000 1.008 391 D CB 0.266 41.073 40.800 0.011 0.000 1.099 391 D HN 0.558 nan 8.370 nan 0.000 0.537 392 I N -4.010 116.562 120.570 0.004 0.000 3.241 392 I HA -0.040 4.129 4.170 -0.001 0.000 0.280 392 I C 0.695 176.812 176.117 -0.001 0.000 1.320 392 I CA 0.880 62.180 61.300 -0.000 0.000 1.413 392 I CB -0.511 37.488 38.000 -0.002 0.000 1.060 392 I HN 0.249 nan 8.210 nan 0.000 0.500 393 E N 1.542 121.742 120.200 0.001 0.000 2.481 393 E HA 0.214 4.563 4.350 -0.001 0.000 0.198 393 E C 1.233 177.833 176.600 -0.000 0.000 1.027 393 E CA 0.354 56.755 56.400 0.000 0.000 0.900 393 E CB 0.498 30.198 29.700 0.001 0.000 0.993 393 E HN 0.685 nan 8.360 nan 0.000 0.482 394 G N 1.373 110.173 108.800 0.000 0.000 2.176 394 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.252 394 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.252 394 G C 0.176 175.076 174.900 0.000 0.000 1.024 394 G CA 0.505 45.605 45.100 -0.000 0.000 0.755 394 G HN 0.425 nan 8.290 nan 0.000 0.507 395 R N -0.670 119.831 120.500 0.002 0.000 2.451 395 R HA 0.895 5.234 4.340 -0.001 0.000 0.307 395 R C 0.382 176.686 176.300 0.006 0.000 0.965 395 R CA 0.701 56.803 56.100 0.003 0.000 0.865 395 R CB 1.573 31.875 30.300 0.004 0.000 1.174 395 R HN 1.781 nan 8.270 nan 0.000 0.455 396 G N 0.000 108.803 108.800 0.004 0.000 5.446 396 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 396 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 396 G CA 0.000 45.104 45.100 0.006 0.000 0.502 396 G HN 0.000 nan 8.290 nan 0.000 0.925