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 2gcl_1_A DATA FIRST_RESID 237 DATA SEQUENCE VAGDAIVSFQ DVFFTTPRGR YDIDIYKNSI RLRGKTYEYK LQHRQIQRIV DATA SEQUENCE SLPKADDIHH XXVXAIEPPL RQGQTTYPFL VLQFQKDEET EVQLNLEDED DATA SEQUENCE YEENYKDKLK KQYDAKTHIV LSHVLKGLTD RRVIVPGEYK SKYDQCAVSC DATA SEQUENCE SFKANEGYLY PLDNAFFFLT KPTLYIPFSD VSXVNISRXX XXXXXXRTFD DATA SEQUENCE LEVVLRSNRG STTFANISKE EQQLLEQFLK SKNLRVKN 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 237 V HA 0.000 nan 4.120 nan 0.000 0.244 237 V C 0.000 176.143 176.094 0.082 0.000 1.182 237 V CA 0.000 62.332 62.300 0.053 0.000 1.235 237 V CB 0.000 31.849 31.823 0.043 0.000 1.184 238 A N 0.606 123.471 122.820 0.075 0.000 2.573 238 A HA 0.629 4.945 4.320 -0.008 0.000 0.269 238 A C 1.331 178.943 177.584 0.046 0.000 0.901 238 A CA 0.595 52.688 52.037 0.094 0.000 1.066 238 A CB 0.312 19.355 19.000 0.072 0.000 1.221 238 A HN 1.516 nan 8.150 nan 0.000 0.483 239 G N 0.833 109.663 108.800 0.050 0.000 2.471 239 G HA2 -0.135 3.820 3.960 -0.008 0.000 0.219 239 G HA3 -0.135 3.820 3.960 -0.008 0.000 0.219 239 G C 0.884 175.806 174.900 0.037 0.000 1.125 239 G CA 1.345 46.462 45.100 0.029 0.000 0.775 239 G HN 0.622 nan 8.290 nan 0.000 0.548 240 D N 0.623 121.077 120.400 0.090 0.000 2.349 240 D HA 0.295 4.931 4.640 -0.008 0.000 0.215 240 D C 1.368 177.720 176.300 0.087 0.000 1.016 240 D CA 0.294 54.377 54.000 0.139 0.000 0.870 240 D CB -0.299 40.636 40.800 0.225 0.000 0.917 240 D HN 0.262 nan 8.370 nan 0.000 0.524 241 A N 0.540 123.269 122.820 -0.151 0.000 2.386 241 A HA 0.324 4.639 4.320 -0.008 0.000 0.248 241 A C 1.411 178.816 177.584 -0.299 0.000 1.082 241 A CA -0.469 51.189 52.037 -0.630 0.000 0.789 241 A CB 0.184 18.760 19.000 -0.707 0.000 1.025 241 A HN 0.118 nan 8.150 nan 0.000 0.490 242 I N 0.492 120.887 120.570 -0.292 0.000 2.252 242 I HA -0.036 4.130 4.170 -0.008 0.000 0.245 242 I C 0.572 176.609 176.117 -0.133 0.000 1.102 242 I CA 1.493 62.710 61.300 -0.139 0.000 1.385 242 I CB -0.048 37.888 38.000 -0.108 0.000 1.064 242 I HN 0.392 nan 8.210 nan 0.000 0.414 243 V N -0.835 118.977 119.914 -0.170 0.000 3.023 243 V HA 0.369 4.484 4.120 -0.008 0.000 0.294 243 V C -1.375 174.606 176.094 -0.189 0.000 1.324 243 V CA -0.478 61.710 62.300 -0.187 0.000 0.979 243 V CB 2.345 34.058 31.823 -0.183 0.000 1.093 243 V HN 0.024 nan 8.190 nan 0.000 0.434 244 S N 5.603 121.151 115.700 -0.254 0.000 2.482 244 S HA 0.767 5.233 4.470 -0.008 0.000 0.303 244 S C -1.114 173.299 174.600 -0.312 0.000 1.091 244 S CA -0.260 57.857 58.200 -0.137 0.000 1.057 244 S CB 1.378 64.538 63.200 -0.068 0.000 1.031 244 S HN 0.541 nan 8.310 nan 0.000 0.485 245 F N 2.205 122.193 119.950 0.063 0.000 2.361 245 F HA 0.351 4.873 4.527 -0.009 0.000 0.364 245 F C 0.877 176.759 175.800 0.136 0.000 1.120 245 F CA -0.649 57.414 58.000 0.105 0.000 1.102 245 F CB 0.754 39.841 39.000 0.144 0.000 1.183 245 F HN 0.420 nan 8.300 nan 0.000 0.476 246 Q N 1.543 121.460 119.800 0.196 0.000 2.288 246 Q HA 0.152 4.488 4.340 -0.008 0.000 0.254 246 Q C -0.154 175.968 176.000 0.203 0.000 0.932 246 Q CA -0.291 55.611 55.803 0.166 0.000 0.902 246 Q CB 0.680 29.470 28.738 0.088 0.000 1.203 246 Q HN 0.609 nan 8.270 nan 0.000 0.415 247 D N 0.960 121.472 120.400 0.187 0.000 2.705 247 D HA -0.154 4.482 4.640 -0.008 0.000 0.240 247 D C -1.497 174.934 176.300 0.218 0.000 1.137 247 D CA 0.301 54.400 54.000 0.166 0.000 0.677 247 D CB -0.697 40.170 40.800 0.112 0.000 1.049 247 D HN 0.198 nan 8.370 nan 0.000 0.427 248 V N 2.054 122.147 119.914 0.299 0.000 2.509 248 V HA 0.349 4.464 4.120 -0.008 0.000 0.284 248 V C 0.662 176.980 176.094 0.374 0.000 1.047 248 V CA -0.781 61.690 62.300 0.285 0.000 0.952 248 V CB 1.168 33.192 31.823 0.335 0.000 0.988 248 V HN 0.254 nan 8.190 nan 0.000 0.469 249 F N 6.192 126.151 119.950 0.017 0.000 2.444 249 F HA 0.520 5.043 4.527 -0.007 0.000 0.360 249 F C -0.470 175.345 175.800 0.025 0.000 1.106 249 F CA -1.265 56.761 58.000 0.043 0.000 1.170 249 F CB 0.122 39.077 39.000 -0.075 0.000 1.113 249 F HN 0.285 nan 8.300 nan 0.000 0.521 250 F N 3.888 123.630 119.950 -0.348 0.000 2.420 250 F HA 0.244 4.767 4.527 -0.007 0.000 0.342 250 F C 1.510 176.848 175.800 -0.771 0.000 1.113 250 F CA -0.576 57.158 58.000 -0.444 0.000 1.059 250 F CB 1.590 40.488 39.000 -0.169 0.000 1.128 250 F HN 0.530 nan 8.300 nan 0.000 0.475 251 T N -2.420 111.785 114.554 -0.581 0.000 3.054 251 T HA 0.093 4.439 4.350 -0.008 0.000 0.259 251 T C 0.554 175.146 174.700 -0.180 0.000 1.092 251 T CA 0.493 62.305 62.100 -0.481 0.000 1.121 251 T CB -0.135 68.501 68.868 -0.387 0.000 0.912 251 T HN 0.444 nan 8.240 nan 0.000 0.489 252 T N 3.939 118.429 114.554 -0.105 0.000 3.031 252 T HA 0.446 4.791 4.350 -0.008 0.000 0.305 252 T C -3.073 171.577 174.700 -0.082 0.000 0.985 252 T CA -1.268 60.802 62.100 -0.049 0.000 1.008 252 T CB 2.469 71.357 68.868 0.033 0.000 1.005 252 T HN 0.023 nan 8.240 nan 0.000 0.444 253 P HA 0.220 nan 4.420 nan 0.000 0.269 253 P C -0.281 176.963 177.300 -0.094 0.000 1.209 253 P CA -0.665 62.146 63.100 -0.483 0.000 0.776 253 P CB 0.714 31.860 31.700 -0.923 0.000 0.876 254 R N 1.595 122.089 120.500 -0.010 0.000 2.351 254 R HA 0.535 4.870 4.340 -0.008 0.000 0.318 254 R C 0.399 176.777 176.300 0.129 0.000 1.055 254 R CA 0.905 57.035 56.100 0.051 0.000 0.968 254 R CB -1.016 29.333 30.300 0.082 0.000 0.974 254 R HN 0.870 nan 8.270 nan 0.000 0.439 255 G N 2.903 111.809 108.800 0.177 0.000 2.320 255 G HA2 0.183 4.139 3.960 -0.008 0.000 0.297 255 G HA3 0.183 4.139 3.960 -0.008 0.000 0.297 255 G C -1.608 173.370 174.900 0.131 0.000 1.344 255 G CA -1.117 44.043 45.100 0.101 0.000 0.851 255 G HN 0.481 nan 8.290 nan 0.000 0.567 256 R N -0.312 120.121 120.500 -0.111 0.000 2.445 256 R HA 0.615 4.951 4.340 -0.008 0.000 0.308 256 R C -1.502 174.599 176.300 -0.332 0.000 0.961 256 R CA -0.575 55.532 56.100 0.012 0.000 0.862 256 R CB 1.718 32.050 30.300 0.053 0.000 1.144 256 R HN 0.503 nan 8.270 nan 0.000 0.447 257 Y N 0.308 120.651 120.300 0.072 0.000 2.477 257 Y HA 0.221 4.767 4.550 -0.006 0.000 0.347 257 Y C -0.102 175.872 175.900 0.124 0.000 0.981 257 Y CA -1.121 56.974 58.100 -0.008 0.000 1.033 257 Y CB 1.763 40.034 38.460 -0.315 0.000 1.245 257 Y HN 0.460 nan 8.280 nan 0.000 0.455 258 D N 2.636 123.181 120.400 0.242 0.000 2.304 258 D HA 0.364 5.000 4.640 -0.008 0.000 0.247 258 D C -0.457 176.009 176.300 0.277 0.000 1.089 258 D CA 0.184 54.328 54.000 0.241 0.000 0.910 258 D CB 1.229 42.127 40.800 0.163 0.000 1.199 258 D HN 0.369 nan 8.370 nan 0.000 0.426 259 I N 1.980 122.736 120.570 0.309 0.000 2.390 259 I HA 0.133 4.299 4.170 -0.008 0.000 0.283 259 I C -0.561 175.715 176.117 0.266 0.000 1.016 259 I CA -0.763 60.724 61.300 0.312 0.000 1.151 259 I CB 1.177 39.404 38.000 0.378 0.000 1.293 259 I HN -0.041 nan 8.210 nan 0.000 0.458 260 D N 8.141 128.663 120.400 0.203 0.000 2.329 260 D HA 0.459 5.094 4.640 -0.008 0.000 0.232 260 D C -0.054 176.290 176.300 0.073 0.000 1.088 260 D CA -0.079 53.975 54.000 0.090 0.000 0.835 260 D CB 2.190 43.065 40.800 0.126 0.000 1.078 260 D HN 0.320 nan 8.370 nan 0.000 0.495 261 I N 2.475 123.021 120.570 -0.039 0.000 2.359 261 I HA 0.287 4.453 4.170 -0.008 0.000 0.294 261 I C -0.333 175.665 176.117 -0.198 0.000 0.987 261 I CA -0.687 60.637 61.300 0.039 0.000 1.225 261 I CB 0.638 38.719 38.000 0.134 0.000 1.366 261 I HN 0.209 nan 8.210 nan 0.000 0.466 262 Y N 3.429 123.800 120.300 0.119 0.000 2.753 262 Y HA 0.276 4.821 4.550 -0.009 0.000 0.324 262 Y C 1.251 177.193 175.900 0.069 0.000 1.147 262 Y CA -0.977 57.156 58.100 0.055 0.000 1.173 262 Y CB 0.981 39.438 38.460 -0.004 0.000 1.361 262 Y HN 0.454 nan 8.280 nan 0.000 0.545 263 K N -0.453 120.083 120.400 0.226 0.000 2.217 263 K HA -0.084 4.231 4.320 -0.008 0.000 0.202 263 K C 0.569 177.214 176.600 0.075 0.000 1.051 263 K CA 2.164 58.586 56.287 0.224 0.000 0.952 263 K CB 0.028 32.681 32.500 0.256 0.000 0.736 263 K HN 0.471 nan 8.250 nan 0.000 0.453 264 N N 0.371 118.925 118.700 -0.242 0.000 2.160 264 N HA 0.034 4.770 4.740 -0.008 0.000 0.226 264 N C -1.362 173.623 175.510 -0.875 0.000 1.256 264 N CA -0.030 52.703 53.050 -0.528 0.000 0.890 264 N CB 1.336 39.724 38.487 -0.166 0.000 1.116 264 N HN 0.372 nan 8.380 nan 0.000 0.517 265 S N -1.074 114.156 115.700 -0.784 0.000 2.596 265 S HA 0.632 5.098 4.470 -0.008 0.000 0.270 265 S C -1.047 173.639 174.600 0.143 0.000 1.155 265 S CA -0.845 57.197 58.200 -0.264 0.000 0.827 265 S CB 1.480 64.589 63.200 -0.151 0.000 1.130 265 S HN 0.005 nan 8.310 nan 0.000 0.467 266 I N 0.978 121.686 120.570 0.229 0.000 2.498 266 I HA 0.524 4.690 4.170 -0.008 0.000 0.290 266 I C -0.148 176.101 176.117 0.220 0.000 1.032 266 I CA -0.641 60.832 61.300 0.289 0.000 1.073 266 I CB 2.173 40.331 38.000 0.264 0.000 1.251 266 I HN 0.686 nan 8.210 nan 0.000 0.426 267 R N 6.815 127.481 120.500 0.276 0.000 2.255 267 R HA 0.571 4.907 4.340 -0.008 0.000 0.326 267 R C -1.433 174.983 176.300 0.193 0.000 0.986 267 R CA -0.569 55.650 56.100 0.199 0.000 0.847 267 R CB 0.846 31.273 30.300 0.211 0.000 1.111 267 R HN 0.614 nan 8.270 nan 0.000 0.452 268 L N 5.749 127.065 121.223 0.154 0.000 2.260 268 L HA 0.441 4.777 4.340 -0.008 0.000 0.289 268 L C 0.242 177.233 176.870 0.202 0.000 1.057 268 L CA -0.348 54.559 54.840 0.111 0.000 0.811 268 L CB 1.154 43.144 42.059 -0.114 0.000 1.184 268 L HN 0.521 nan 8.230 nan 0.000 0.429 269 R N 2.766 123.417 120.500 0.253 0.000 2.320 269 R HA 0.480 4.815 4.340 -0.008 0.000 0.319 269 R C 0.132 176.546 176.300 0.191 0.000 0.969 269 R CA -0.403 55.826 56.100 0.215 0.000 0.857 269 R CB 1.806 32.193 30.300 0.144 0.000 1.160 269 R HN 0.760 nan 8.270 nan 0.000 0.491 270 G N 0.644 109.534 108.800 0.151 0.000 2.552 270 G HA2 0.114 4.069 3.960 -0.008 0.000 0.318 270 G HA3 0.114 4.069 3.960 -0.008 0.000 0.318 270 G C 0.267 175.085 174.900 -0.136 0.000 1.240 270 G CA -0.486 44.474 45.100 -0.234 0.000 1.002 270 G HN 0.411 nan 8.290 nan 0.000 0.493 271 K N -1.294 118.985 120.400 -0.202 0.000 2.097 271 K HA -0.057 4.258 4.320 -0.008 0.000 0.205 271 K C 2.154 178.675 176.600 -0.132 0.000 1.050 271 K CA 1.716 57.925 56.287 -0.129 0.000 0.938 271 K CB -0.062 32.365 32.500 -0.122 0.000 0.718 271 K HN 0.469 nan 8.250 nan 0.000 0.442 272 T N -0.928 113.520 114.554 -0.177 0.000 3.042 272 T HA 0.090 4.436 4.350 -0.008 0.000 0.245 272 T C -0.286 174.129 174.700 -0.475 0.000 1.029 272 T CA 0.459 62.348 62.100 -0.352 0.000 1.120 272 T CB 0.118 68.710 68.868 -0.462 0.000 0.917 272 T HN -0.012 nan 8.240 nan 0.000 0.467 273 Y N 0.858 121.189 120.300 0.051 0.000 2.499 273 Y HA 0.652 5.198 4.550 -0.007 0.000 0.347 273 Y C -0.149 175.845 175.900 0.157 0.000 0.987 273 Y CA -1.662 56.504 58.100 0.111 0.000 1.044 273 Y CB 1.663 40.208 38.460 0.141 0.000 1.245 273 Y HN -0.028 nan 8.280 nan 0.000 0.461 274 E N 1.777 122.165 120.200 0.313 0.000 2.293 274 E HA 0.505 4.850 4.350 -0.008 0.000 0.270 274 E C -2.309 174.457 176.600 0.277 0.000 0.879 274 E CA -0.842 55.705 56.400 0.246 0.000 0.756 274 E CB 2.222 32.013 29.700 0.151 0.000 1.208 274 E HN 0.623 nan 8.360 nan 0.000 0.428 275 Y N 2.615 122.957 120.300 0.069 0.000 2.441 275 Y HA 0.307 4.852 4.550 -0.009 0.000 0.334 275 Y C -1.643 174.270 175.900 0.022 0.000 1.061 275 Y CA -0.922 57.196 58.100 0.030 0.000 1.032 275 Y CB 1.587 40.039 38.460 -0.013 0.000 1.266 275 Y HN 0.461 nan 8.280 nan 0.000 0.441 276 K N 7.020 127.101 120.400 -0.532 0.000 2.253 276 K HA 0.471 4.786 4.320 -0.008 0.000 0.277 276 K C -1.867 174.402 176.600 -0.552 0.000 1.053 276 K CA -0.738 55.324 56.287 -0.375 0.000 0.892 276 K CB 0.749 33.075 32.500 -0.291 0.000 1.102 276 K HN 0.735 nan 8.250 nan 0.000 0.469 277 L N 4.595 125.734 121.223 -0.139 0.000 2.272 277 L HA 0.254 4.589 4.340 -0.008 0.000 0.289 277 L C -0.430 176.463 176.870 0.037 0.000 1.032 277 L CA -0.234 54.634 54.840 0.047 0.000 0.810 277 L CB 1.438 43.662 42.059 0.275 0.000 1.205 277 L HN 0.578 nan 8.230 nan 0.000 0.422 278 Q N 3.569 123.374 119.800 0.009 0.000 2.364 278 Q HA 0.027 4.362 4.340 -0.008 0.000 0.267 278 Q C 0.880 176.957 176.000 0.128 0.000 0.999 278 Q CA 0.389 56.199 55.803 0.010 0.000 0.886 278 Q CB 0.502 29.235 28.738 -0.008 0.000 1.243 278 Q HN 0.813 nan 8.270 nan 0.000 0.415 279 H N 1.400 120.491 119.070 0.034 0.000 2.390 279 H HA -0.179 4.376 4.556 -0.002 0.000 0.298 279 H C 1.952 177.288 175.328 0.015 0.000 1.106 279 H CA 1.214 57.280 56.048 0.031 0.000 1.297 279 H CB 0.328 30.113 29.762 0.038 0.000 1.375 279 H HN 0.494 nan 8.280 nan 0.000 0.509 280 R N 1.069 121.652 120.500 0.139 0.000 2.170 280 R HA -0.176 4.160 4.340 -0.008 0.000 0.242 280 R C 1.997 178.324 176.300 0.045 0.000 1.145 280 R CA 1.426 57.567 56.100 0.069 0.000 0.984 280 R CB 0.043 30.368 30.300 0.042 0.000 0.869 280 R HN 0.497 nan 8.270 nan 0.000 0.455 281 Q N -0.320 119.514 119.800 0.057 0.000 2.369 281 Q HA 0.013 4.348 4.340 -0.008 0.000 0.206 281 Q C 0.004 176.008 176.000 0.007 0.000 0.963 281 Q CA 0.398 56.224 55.803 0.037 0.000 0.894 281 Q CB 0.253 29.035 28.738 0.073 0.000 0.965 281 Q HN 0.349 nan 8.270 nan 0.000 0.475 282 I N 1.995 122.574 120.570 0.015 0.000 2.347 282 I HA -0.054 4.111 4.170 -0.008 0.000 0.294 282 I C 0.950 177.031 176.117 -0.060 0.000 1.090 282 I CA -0.252 61.032 61.300 -0.027 0.000 1.314 282 I CB 0.856 38.842 38.000 -0.023 0.000 1.423 282 I HN 0.076 nan 8.210 nan 0.000 0.503 283 Q N 5.536 125.278 119.800 -0.098 0.000 2.204 283 Q HA 0.209 4.544 4.340 -0.008 0.000 0.198 283 Q C 0.347 176.255 176.000 -0.153 0.000 0.946 283 Q CA 0.994 56.729 55.803 -0.113 0.000 0.859 283 Q CB 0.409 29.068 28.738 -0.132 0.000 0.946 283 Q HN 0.553 nan 8.270 nan 0.000 0.474 284 R N -0.383 120.003 120.500 -0.190 0.000 2.680 284 R HA 0.582 4.917 4.340 -0.008 0.000 0.269 284 R C -0.811 175.371 176.300 -0.198 0.000 1.026 284 R CA -0.524 55.422 56.100 -0.256 0.000 0.889 284 R CB 1.560 31.567 30.300 -0.489 0.000 1.241 284 R HN -0.045 nan 8.270 nan 0.000 0.463 285 I N 1.425 121.878 120.570 -0.195 0.000 2.499 285 I HA 0.396 4.561 4.170 -0.008 0.000 0.288 285 I C -0.583 175.422 176.117 -0.187 0.000 1.048 285 I CA -1.092 60.117 61.300 -0.152 0.000 1.062 285 I CB 2.420 40.349 38.000 -0.118 0.000 1.238 285 I HN 0.120 nan 8.210 nan 0.000 0.426 286 V N 4.009 123.805 119.914 -0.197 0.000 2.540 286 V HA 0.463 4.578 4.120 -0.008 0.000 0.302 286 V C -0.156 175.856 176.094 -0.137 0.000 1.035 286 V CA -0.554 61.596 62.300 -0.249 0.000 0.873 286 V CB 1.807 33.299 31.823 -0.551 0.000 0.992 286 V HN 0.762 nan 8.190 nan 0.000 0.428 287 S N 5.494 121.141 115.700 -0.089 0.000 2.498 287 S HA 0.892 5.358 4.470 -0.008 0.000 0.317 287 S C -1.031 173.534 174.600 -0.060 0.000 1.090 287 S CA -0.491 57.715 58.200 0.010 0.000 1.089 287 S CB 0.525 63.808 63.200 0.140 0.000 0.997 287 S HN 0.612 nan 8.310 nan 0.000 0.470 288 L N 3.104 124.146 121.223 -0.301 0.000 2.465 288 L HA 0.762 5.097 4.340 -0.008 0.000 0.257 288 L C -2.958 173.404 176.870 -0.847 0.000 0.988 288 L CA -2.327 52.253 54.840 -0.433 0.000 0.827 288 L CB 0.286 42.168 42.059 -0.296 0.000 1.397 288 L HN 0.293 nan 8.230 nan 0.000 0.410 289 P HA 0.285 nan 4.420 nan 0.000 0.275 289 P C -0.811 176.386 177.300 -0.171 0.000 1.227 289 P CA -0.316 62.559 63.100 -0.375 0.000 0.781 289 P CB 0.648 32.286 31.700 -0.102 0.000 0.906 290 K N 1.522 121.854 120.400 -0.115 0.000 2.258 290 K HA 0.235 4.550 4.320 -0.008 0.000 0.264 290 K C 1.447 178.001 176.600 -0.077 0.000 1.007 290 K CA -0.123 56.126 56.287 -0.063 0.000 0.941 290 K CB 0.486 32.997 32.500 0.017 0.000 0.966 290 K HN 0.421 nan 8.250 nan 0.000 0.480 291 A N 2.779 125.507 122.820 -0.153 0.000 2.139 291 A HA -0.212 4.103 4.320 -0.008 0.000 0.221 291 A C 1.300 178.844 177.584 -0.067 0.000 1.159 291 A CA 1.789 53.733 52.037 -0.156 0.000 0.662 291 A CB -0.428 18.407 19.000 -0.275 0.000 0.796 291 A HN 0.834 nan 8.150 nan 0.000 0.463 292 D N -0.626 119.756 120.400 -0.030 0.000 2.157 292 D HA -0.192 4.444 4.640 -0.008 0.000 0.191 292 D C 0.977 177.258 176.300 -0.031 0.000 1.004 292 D CA 1.982 55.978 54.000 -0.006 0.000 0.854 292 D CB -0.235 40.588 40.800 0.038 0.000 0.936 292 D HN 0.530 nan 8.370 nan 0.000 0.446 293 D N -2.429 117.952 120.400 -0.033 0.000 3.059 293 D HA -0.192 4.444 4.640 -0.008 0.000 0.220 293 D C 0.772 177.035 176.300 -0.062 0.000 1.169 293 D CA 0.582 54.563 54.000 -0.031 0.000 0.902 293 D CB -1.133 39.654 40.800 -0.023 0.000 1.116 293 D HN 0.383 nan 8.370 nan 0.000 0.417 294 I N -1.645 118.849 120.570 -0.126 0.000 3.812 294 I HA 0.125 4.291 4.170 -0.008 0.000 0.292 294 I C 0.587 176.487 176.117 -0.361 0.000 1.206 294 I CA -0.145 60.974 61.300 -0.300 0.000 1.370 294 I CB 0.179 37.890 38.000 -0.482 0.000 1.328 294 I HN -0.036 nan 8.210 nan 0.000 0.453 295 H N -0.862 118.243 119.070 0.059 0.000 2.573 295 H HA 0.518 5.069 4.556 -0.008 0.000 0.351 295 H C -0.973 174.396 175.328 0.069 0.000 1.163 295 H CA -0.504 55.595 56.048 0.085 0.000 1.205 295 H CB 1.757 31.559 29.762 0.068 0.000 1.605 295 H HN 0.013 nan 8.280 nan 0.000 0.525 302 I N 1.897 122.271 120.570 -0.326 0.000 2.418 302 I HA 0.677 4.842 4.170 -0.008 0.000 0.287 302 I C -0.277 175.744 176.117 -0.160 0.000 1.008 302 I CA -0.294 60.906 61.300 -0.166 0.000 1.104 302 I CB 1.551 39.490 38.000 -0.101 0.000 1.264 302 I HN 0.855 nan 8.210 nan 0.000 0.438 303 E N 8.614 128.758 120.200 -0.093 0.000 2.294 303 E HA 0.583 4.929 4.350 -0.008 0.000 0.272 303 E C -2.862 173.727 176.600 -0.019 0.000 0.896 303 E CA -1.761 54.599 56.400 -0.066 0.000 0.802 303 E CB 2.228 31.881 29.700 -0.080 0.000 1.267 303 E HN 0.181 nan 8.360 nan 0.000 0.406 304 P HA 0.214 nan 4.420 nan 0.000 0.270 304 P C -2.510 174.785 177.300 -0.010 0.000 1.223 304 P CA -1.060 62.039 63.100 -0.002 0.000 0.785 304 P CB -0.005 31.710 31.700 0.024 0.000 0.923 305 P HA 0.098 nan 4.420 nan 0.000 0.274 305 P C -0.285 176.953 177.300 -0.103 0.000 1.237 305 P CA -0.246 62.809 63.100 -0.074 0.000 0.793 305 P CB 0.608 32.259 31.700 -0.082 0.000 0.977 306 L N 2.515 123.623 121.223 -0.193 0.000 2.461 306 L HA 0.176 4.511 4.340 -0.008 0.000 0.272 306 L C 0.500 177.155 176.870 -0.359 0.000 1.197 306 L CA 0.032 54.548 54.840 -0.540 0.000 0.836 306 L CB 0.215 41.922 42.059 -0.588 0.000 1.105 306 L HN 0.329 nan 8.230 nan 0.000 0.477 307 R N 3.851 124.040 120.500 -0.518 0.000 2.562 307 R HA 0.437 4.773 4.340 -0.008 0.000 0.298 307 R C -1.300 174.876 176.300 -0.205 0.000 0.961 307 R CA -0.689 55.290 56.100 -0.202 0.000 0.881 307 R CB 1.745 32.014 30.300 -0.053 0.000 1.159 307 R HN 0.639 nan 8.270 nan 0.000 0.450 308 Q N 1.246 120.931 119.800 -0.192 0.000 2.303 308 Q HA 0.296 4.631 4.340 -0.008 0.000 0.267 308 Q C 0.298 176.152 176.000 -0.244 0.000 1.011 308 Q CA -0.227 55.284 55.803 -0.488 0.000 0.740 308 Q CB 2.307 30.350 28.738 -1.159 0.000 1.250 308 Q HN 0.932 nan 8.270 nan 0.000 0.458 309 G N 2.242 111.077 108.800 0.057 0.000 2.646 309 G HA2 -0.440 3.516 3.960 -0.008 0.000 0.324 309 G HA3 -0.440 3.516 3.960 -0.008 0.000 0.324 309 G C 0.750 175.677 174.900 0.046 0.000 1.195 309 G CA 0.978 46.160 45.100 0.135 0.000 0.976 309 G HN 0.546 nan 8.290 nan 0.000 0.546 310 Q N 0.868 120.683 119.800 0.025 0.000 2.408 310 Q HA 0.337 4.673 4.340 -0.008 0.000 0.205 310 Q C 1.472 177.441 176.000 -0.052 0.000 0.919 310 Q CA 1.583 57.384 55.803 -0.003 0.000 0.932 310 Q CB 0.118 28.859 28.738 0.005 0.000 1.058 310 Q HN 0.888 nan 8.270 nan 0.000 0.517 311 T N -1.782 112.717 114.554 -0.091 0.000 2.885 311 T HA 0.572 4.917 4.350 -0.008 0.000 0.285 311 T C -0.664 173.844 174.700 -0.319 0.000 1.019 311 T CA -0.524 61.461 62.100 -0.192 0.000 1.010 311 T CB 1.743 70.497 68.868 -0.191 0.000 1.022 311 T HN -0.057 nan 8.240 nan 0.000 0.466 312 T N 3.400 117.684 114.554 -0.451 0.000 2.807 312 T HA 0.613 4.958 4.350 -0.008 0.000 0.279 312 T C -1.730 172.617 174.700 -0.588 0.000 0.993 312 T CA -0.388 61.486 62.100 -0.376 0.000 0.970 312 T CB 0.360 69.110 68.868 -0.197 0.000 0.950 312 T HN 0.586 nan 8.240 nan 0.000 0.441 313 Y N 5.463 125.688 120.300 -0.125 0.000 2.447 313 Y HA 0.322 4.867 4.550 -0.008 0.000 0.325 313 Y C -1.726 174.111 175.900 -0.106 0.000 0.976 313 Y CA -2.288 55.758 58.100 -0.091 0.000 1.280 313 Y CB 1.693 40.079 38.460 -0.123 0.000 1.104 313 Y HN 0.489 nan 8.280 nan 0.000 0.486 314 P HA 0.013 nan 4.420 nan 0.000 0.236 314 P C -0.576 176.446 177.300 -0.464 0.000 1.177 314 P CA 0.871 63.851 63.100 -0.199 0.000 0.773 314 P CB 0.411 32.008 31.700 -0.171 0.000 0.878 315 F N -0.628 119.375 119.950 0.087 0.000 2.569 315 F HA 0.395 4.915 4.527 -0.010 0.000 0.312 315 F C 0.045 175.881 175.800 0.061 0.000 1.109 315 F CA -1.104 56.938 58.000 0.071 0.000 0.919 315 F CB 1.659 40.709 39.000 0.085 0.000 1.211 315 F HN -0.409 nan 8.300 nan 0.000 0.446 316 L N 3.939 125.281 121.223 0.199 0.000 2.295 316 L HA 0.734 5.070 4.340 -0.008 0.000 0.285 316 L C -0.873 176.032 176.870 0.058 0.000 1.035 316 L CA -1.019 53.898 54.840 0.128 0.000 0.806 316 L CB 1.533 43.683 42.059 0.152 0.000 1.214 316 L HN 0.298 nan 8.230 nan 0.000 0.426 317 V N 4.630 124.526 119.914 -0.030 0.000 2.444 317 V HA 0.455 4.570 4.120 -0.008 0.000 0.294 317 V C -0.260 175.586 176.094 -0.415 0.000 1.022 317 V CA -0.509 61.695 62.300 -0.160 0.000 0.850 317 V CB 1.826 33.577 31.823 -0.120 0.000 0.992 317 V HN 0.413 nan 8.190 nan 0.000 0.426 318 L N 4.145 125.045 121.223 -0.539 0.000 2.334 318 L HA 0.687 5.022 4.340 -0.008 0.000 0.273 318 L C -0.215 176.309 176.870 -0.576 0.000 1.013 318 L CA -0.215 54.128 54.840 -0.829 0.000 0.816 318 L CB 1.577 43.077 42.059 -0.930 0.000 1.278 318 L HN 0.700 nan 8.230 nan 0.000 0.431 319 Q N 1.531 120.918 119.800 -0.688 0.000 2.323 319 Q HA 0.659 4.995 4.340 -0.008 0.000 0.271 319 Q C -1.973 173.750 176.000 -0.461 0.000 1.048 319 Q CA -0.449 55.121 55.803 -0.387 0.000 0.792 319 Q CB 1.683 30.285 28.738 -0.227 0.000 1.280 319 Q HN 0.491 nan 8.270 nan 0.000 0.441 320 F N 1.245 121.275 119.950 0.133 0.000 2.551 320 F HA 0.336 4.860 4.527 -0.005 0.000 0.316 320 F C -0.195 175.777 175.800 0.286 0.000 1.089 320 F CA -0.954 57.162 58.000 0.193 0.000 0.915 320 F CB 1.955 41.060 39.000 0.175 0.000 1.186 320 F HN 0.453 nan 8.300 nan 0.000 0.456 321 Q N 2.386 122.453 119.800 0.446 0.000 2.255 321 Q HA 0.018 4.354 4.340 -0.008 0.000 0.280 321 Q C 1.313 177.475 176.000 0.270 0.000 1.068 321 Q CA 0.119 56.108 55.803 0.310 0.000 0.911 321 Q CB 0.679 29.538 28.738 0.202 0.000 1.157 321 Q HN 0.656 nan 8.270 nan 0.000 0.380 322 K N 1.872 122.388 120.400 0.193 0.000 2.280 322 K HA -0.180 4.135 4.320 -0.008 0.000 0.202 322 K C -0.087 176.609 176.600 0.160 0.000 1.047 322 K CA 1.614 58.023 56.287 0.203 0.000 0.942 322 K CB 0.305 32.895 32.500 0.149 0.000 0.739 322 K HN 0.419 nan 8.250 nan 0.000 0.457 323 D N 1.665 122.128 120.400 0.105 0.000 2.354 323 D HA -0.055 4.580 4.640 -0.008 0.000 0.209 323 D C 0.047 176.384 176.300 0.062 0.000 1.015 323 D CA 0.271 54.310 54.000 0.066 0.000 0.867 323 D CB 0.076 40.900 40.800 0.040 0.000 0.933 323 D HN 0.595 nan 8.370 nan 0.000 0.520 324 E N 1.510 121.769 120.200 0.099 0.000 2.442 324 E HA 0.074 4.419 4.350 -0.008 0.000 0.262 324 E C -0.364 176.267 176.600 0.053 0.000 1.004 324 E CA 0.330 56.787 56.400 0.094 0.000 0.928 324 E CB 0.812 30.601 29.700 0.148 0.000 0.937 324 E HN -0.000 nan 8.360 nan 0.000 0.446 325 E N 1.659 121.882 120.200 0.039 0.000 2.299 325 E HA 0.382 4.728 4.350 -0.008 0.000 0.265 325 E C -1.164 175.454 176.600 0.030 0.000 0.911 325 E CA -1.080 55.325 56.400 0.008 0.000 0.789 325 E CB 2.396 32.094 29.700 -0.003 0.000 1.246 325 E HN 0.521 nan 8.360 nan 0.000 0.427 326 T N 1.326 115.893 114.554 0.021 0.000 2.848 326 T HA 0.251 4.596 4.350 -0.008 0.000 0.285 326 T C -1.088 173.624 174.700 0.020 0.000 0.995 326 T CA -0.653 61.468 62.100 0.035 0.000 0.970 326 T CB 1.297 70.213 68.868 0.079 0.000 0.976 326 T HN 0.425 nan 8.240 nan 0.000 0.441 327 E N 2.662 122.865 120.200 0.005 0.000 2.145 327 E HA 0.657 5.002 4.350 -0.008 0.000 0.270 327 E C -1.546 175.045 176.600 -0.015 0.000 0.906 327 E CA -0.672 55.732 56.400 0.005 0.000 0.761 327 E CB 1.342 31.040 29.700 -0.004 0.000 1.116 327 E HN 0.373 nan 8.360 nan 0.000 0.408 328 V N 4.068 123.986 119.914 0.006 0.000 2.969 328 V HA 0.276 4.392 4.120 -0.008 0.000 0.304 328 V C -1.606 174.500 176.094 0.021 0.000 1.192 328 V CA -0.520 61.762 62.300 -0.029 0.000 0.962 328 V CB 2.287 34.032 31.823 -0.130 0.000 1.045 328 V HN 0.806 nan 8.190 nan 0.000 0.428 329 Q N 4.502 124.289 119.800 -0.022 0.000 2.271 329 Q HA 0.589 4.924 4.340 -0.008 0.000 0.258 329 Q C -0.871 175.115 176.000 -0.025 0.000 0.936 329 Q CA -0.644 55.143 55.803 -0.027 0.000 0.909 329 Q CB 1.969 30.676 28.738 -0.053 0.000 1.253 329 Q HN 0.687 nan 8.270 nan 0.000 0.440 330 L N 2.511 123.734 121.223 -0.001 0.000 2.453 330 L HA 0.071 4.406 4.340 -0.008 0.000 0.272 330 L C 0.561 177.416 176.870 -0.026 0.000 1.182 330 L CA -0.152 54.687 54.840 -0.001 0.000 0.858 330 L CB 0.049 42.138 42.059 0.049 0.000 1.120 330 L HN 0.602 nan 8.230 nan 0.000 0.474 331 N N 4.427 123.108 118.700 -0.031 0.000 2.968 331 N HA 0.340 5.076 4.740 -0.008 0.000 0.271 331 N C -1.195 174.322 175.510 0.012 0.000 1.174 331 N CA 0.061 53.099 53.050 -0.020 0.000 1.096 331 N CB -0.172 38.294 38.487 -0.035 0.000 1.403 331 N HN 0.443 nan 8.380 nan 0.000 0.522 332 L N 0.801 122.044 121.223 0.034 0.000 2.401 332 L HA 0.428 4.763 4.340 -0.008 0.000 0.266 332 L C 0.327 177.248 176.870 0.085 0.000 0.991 332 L CA -1.012 53.884 54.840 0.093 0.000 0.818 332 L CB 2.219 44.382 42.059 0.173 0.000 1.321 332 L HN 0.293 nan 8.230 nan 0.000 0.413 333 E N 0.949 121.208 120.200 0.099 0.000 2.398 333 E HA -0.046 4.299 4.350 -0.008 0.000 0.263 333 E C -0.148 176.522 176.600 0.117 0.000 1.046 333 E CA -0.329 56.121 56.400 0.083 0.000 0.908 333 E CB 1.040 30.784 29.700 0.074 0.000 0.963 333 E HN 0.479 nan 8.360 nan 0.000 0.431 334 D N 2.087 122.537 120.400 0.084 0.000 2.104 334 D HA -0.209 4.426 4.640 -0.008 0.000 0.194 334 D C 1.668 178.064 176.300 0.160 0.000 0.994 334 D CA 1.362 55.426 54.000 0.107 0.000 0.830 334 D CB 0.016 40.849 40.800 0.055 0.000 0.959 334 D HN 0.501 nan 8.370 nan 0.000 0.452 335 E N 0.696 120.960 120.200 0.108 0.000 2.110 335 E HA -0.180 4.166 4.350 -0.008 0.000 0.193 335 E C 1.513 178.169 176.600 0.094 0.000 0.988 335 E CA 1.414 57.867 56.400 0.088 0.000 0.804 335 E CB -0.159 29.575 29.700 0.056 0.000 0.745 335 E HN 0.098 nan 8.360 nan 0.000 0.458 336 D N -1.162 119.309 120.400 0.118 0.000 2.117 336 D HA -0.210 4.425 4.640 -0.008 0.000 0.198 336 D C 1.794 178.207 176.300 0.189 0.000 0.982 336 D CA 1.190 55.267 54.000 0.129 0.000 0.828 336 D CB -0.380 40.508 40.800 0.147 0.000 0.967 336 D HN 0.367 nan 8.370 nan 0.000 0.464 337 Y N 0.920 121.299 120.300 0.132 0.000 2.145 337 Y HA -0.152 4.396 4.550 -0.004 0.000 0.286 337 Y C 2.181 178.151 175.900 0.117 0.000 1.145 337 Y CA 2.083 60.285 58.100 0.171 0.000 1.148 337 Y CB -0.277 38.251 38.460 0.114 0.000 0.981 337 Y HN -0.051 nan 8.280 nan 0.000 0.507 338 E N 0.022 120.267 120.200 0.075 0.000 2.106 338 E HA -0.161 4.184 4.350 -0.008 0.000 0.192 338 E C 2.139 178.685 176.600 -0.090 0.000 0.984 338 E CA 1.414 57.799 56.400 -0.025 0.000 0.806 338 E CB -0.072 29.676 29.700 0.081 0.000 0.750 338 E HN 0.471 nan 8.360 nan 0.000 0.458 339 E N -0.055 120.108 120.200 -0.062 0.000 2.047 339 E HA -0.115 4.231 4.350 -0.008 0.000 0.191 339 E C 1.424 177.921 176.600 -0.172 0.000 0.987 339 E CA 1.306 57.652 56.400 -0.089 0.000 0.799 339 E CB -0.133 29.532 29.700 -0.058 0.000 0.752 339 E HN 0.340 nan 8.360 nan 0.000 0.449 340 N N -1.654 116.892 118.700 -0.256 0.000 2.348 340 N HA 0.023 4.759 4.740 -0.008 0.000 0.183 340 N C 0.500 175.597 175.510 -0.689 0.000 1.094 340 N CA 0.182 52.922 53.050 -0.518 0.000 0.885 340 N CB 0.508 38.570 38.487 -0.708 0.000 1.065 340 N HN 0.044 nan 8.380 nan 0.000 0.472 341 Y N 0.201 120.360 120.300 -0.235 0.000 2.666 341 Y HA 0.200 4.737 4.550 -0.021 0.000 0.260 341 Y C 1.293 176.891 175.900 -0.505 0.000 1.089 341 Y CA -0.615 57.318 58.100 -0.278 0.000 1.246 341 Y CB 0.255 38.628 38.460 -0.145 0.000 1.353 341 Y HN -0.065 nan 8.280 nan 0.000 0.558 342 K N -0.315 119.755 120.400 -0.551 0.000 2.286 342 K HA -0.155 4.160 4.320 -0.008 0.000 0.203 342 K C 0.440 176.957 176.600 -0.138 0.000 1.045 342 K CA 2.218 58.189 56.287 -0.528 0.000 0.935 342 K CB -0.014 32.308 32.500 -0.297 0.000 0.737 342 K HN 0.070 nan 8.250 nan 0.000 0.460 343 D N 0.731 121.086 120.400 -0.075 0.000 2.379 343 D HA 0.010 4.645 4.640 -0.008 0.000 0.208 343 D C 1.064 177.396 176.300 0.053 0.000 1.065 343 D CA 0.604 54.606 54.000 0.003 0.000 0.848 343 D CB 0.527 41.321 40.800 -0.011 0.000 0.949 343 D HN 0.539 nan 8.370 nan 0.000 0.509 344 K N -0.378 120.069 120.400 0.078 0.000 2.481 344 K HA 0.228 4.543 4.320 -0.008 0.000 0.210 344 K C 0.470 177.159 176.600 0.148 0.000 1.161 344 K CA -0.064 56.276 56.287 0.087 0.000 1.023 344 K CB 1.329 33.873 32.500 0.073 0.000 0.971 344 K HN -0.025 nan 8.250 nan 0.000 0.577 345 L N 1.475 122.851 121.223 0.255 0.000 2.393 345 L HA 0.481 4.816 4.340 -0.008 0.000 0.260 345 L C -0.777 176.353 176.870 0.433 0.000 1.002 345 L CA -1.143 53.940 54.840 0.405 0.000 0.818 345 L CB 2.516 44.765 42.059 0.317 0.000 1.369 345 L HN -0.095 nan 8.230 nan 0.000 0.412 346 K N 0.551 121.099 120.400 0.247 0.000 2.095 346 K HA 0.374 4.689 4.320 -0.008 0.000 0.252 346 K C 0.175 176.677 176.600 -0.163 0.000 0.977 346 K CA -0.711 55.503 56.287 -0.122 0.000 0.900 346 K CB 1.872 33.934 32.500 -0.729 0.000 1.060 346 K HN 0.429 nan 8.250 nan 0.000 0.449 347 K N 0.861 121.046 120.400 -0.358 0.000 2.167 347 K HA -0.068 4.248 4.320 -0.008 0.000 0.203 347 K C 0.182 176.638 176.600 -0.240 0.000 1.052 347 K CA 1.095 57.153 56.287 -0.382 0.000 0.956 347 K CB 0.262 32.444 32.500 -0.530 0.000 0.735 347 K HN 0.436 nan 8.250 nan 0.000 0.451 348 Q N -0.091 119.518 119.800 -0.318 0.000 2.323 348 Q HA 0.342 4.678 4.340 -0.008 0.000 0.271 348 Q C -1.499 174.280 176.000 -0.368 0.000 1.048 348 Q CA -0.648 55.022 55.803 -0.221 0.000 0.792 348 Q CB 1.888 30.530 28.738 -0.160 0.000 1.280 348 Q HN 0.014 nan 8.270 nan 0.000 0.441 349 Y N 0.469 120.729 120.300 -0.067 0.000 2.509 349 Y HA 0.450 4.989 4.550 -0.018 0.000 0.341 349 Y C -0.245 175.617 175.900 -0.064 0.000 1.038 349 Y CA -0.702 57.359 58.100 -0.066 0.000 1.089 349 Y CB 1.812 40.248 38.460 -0.040 0.000 1.241 349 Y HN 0.515 nan 8.280 nan 0.000 0.468 350 D N 1.604 122.057 120.400 0.088 0.000 2.351 350 D HA 0.604 5.240 4.640 -0.008 0.000 0.235 350 D C -1.420 174.886 176.300 0.009 0.000 1.331 350 D CA 0.041 54.059 54.000 0.031 0.000 0.959 350 D CB 0.489 41.285 40.800 -0.006 0.000 1.432 350 D HN 0.754 nan 8.370 nan 0.000 0.544 351 A N 2.318 125.139 122.820 0.002 0.000 2.536 351 A HA 0.565 4.880 4.320 -0.008 0.000 0.293 351 A C -0.807 176.721 177.584 -0.093 0.000 1.119 351 A CA -0.881 51.127 52.037 -0.049 0.000 0.654 351 A CB 0.877 19.845 19.000 -0.053 0.000 1.291 351 A HN 0.181 nan 8.150 nan 0.000 0.439 352 K N 0.386 120.684 120.400 -0.169 0.000 2.561 352 K HA 0.130 4.446 4.320 -0.008 0.000 0.280 352 K C 0.941 177.354 176.600 -0.312 0.000 0.975 352 K CA 0.821 56.960 56.287 -0.246 0.000 1.024 352 K CB 0.285 32.540 32.500 -0.409 0.000 0.883 352 K HN 0.653 nan 8.250 nan 0.000 0.496 353 T N 1.831 116.253 114.554 -0.219 0.000 2.684 353 T HA -0.206 4.140 4.350 -0.008 0.000 0.267 353 T C 1.634 175.994 174.700 -0.568 0.000 1.036 353 T CA 2.084 64.050 62.100 -0.224 0.000 1.148 353 T CB -0.425 68.420 68.868 -0.038 0.000 0.863 353 T HN 0.791 nan 8.240 nan 0.000 0.436 354 H N 0.386 118.984 119.070 -0.785 0.000 2.423 354 H HA 0.129 4.679 4.556 -0.010 0.000 0.297 354 H C 2.022 177.037 175.328 -0.521 0.000 1.075 354 H CA 1.071 56.559 56.048 -0.934 0.000 1.342 354 H CB -0.760 28.500 29.762 -0.837 0.000 1.395 354 H HN 0.332 nan 8.280 nan 0.000 0.530 355 I N 0.436 120.502 120.570 -0.840 0.000 2.252 355 I HA -0.208 3.957 4.170 -0.008 0.000 0.245 355 I C 2.132 178.088 176.117 -0.269 0.000 1.102 355 I CA 0.849 61.868 61.300 -0.468 0.000 1.385 355 I CB -0.099 37.617 38.000 -0.475 0.000 1.064 355 I HN 0.204 nan 8.210 nan 0.000 0.414 356 V N 0.580 120.331 119.914 -0.272 0.000 2.295 356 V HA -0.286 3.829 4.120 -0.008 0.000 0.246 356 V C 2.383 178.306 176.094 -0.285 0.000 1.049 356 V CA 1.750 63.898 62.300 -0.253 0.000 1.024 356 V CB -0.637 31.115 31.823 -0.117 0.000 0.648 356 V HN 0.369 nan 8.190 nan 0.000 0.447 357 L N 0.028 121.002 121.223 -0.414 0.000 2.046 357 L HA -0.134 4.201 4.340 -0.008 0.000 0.208 357 L C 2.540 179.201 176.870 -0.348 0.000 1.077 357 L CA 2.167 56.618 54.840 -0.648 0.000 0.747 357 L CB -0.770 40.737 42.059 -0.919 0.000 0.896 357 L HN 0.255 nan 8.230 nan 0.000 0.432 358 S N -1.205 114.346 115.700 -0.248 0.000 2.359 358 S HA -0.282 4.184 4.470 -0.008 0.000 0.223 358 S C 2.024 176.567 174.600 -0.095 0.000 1.039 358 S CA 1.511 59.630 58.200 -0.136 0.000 1.042 358 S CB -0.612 62.544 63.200 -0.073 0.000 0.915 358 S HN 0.672 nan 8.310 nan 0.000 0.439 359 H N 0.466 119.448 119.070 -0.147 0.000 2.321 359 H HA -0.031 4.531 4.556 0.009 0.000 0.300 359 H C 2.157 177.444 175.328 -0.068 0.000 1.087 359 H CA 1.728 57.736 56.048 -0.067 0.000 1.319 359 H CB -0.296 29.478 29.762 0.019 0.000 1.379 359 H HN 0.215 nan 8.280 nan 0.000 0.501 360 V N 1.329 121.195 119.914 -0.081 0.000 2.343 360 V HA -0.260 3.856 4.120 -0.008 0.000 0.247 360 V C 2.979 179.005 176.094 -0.113 0.000 1.051 360 V CA 1.465 63.717 62.300 -0.080 0.000 1.036 360 V CB -0.592 31.197 31.823 -0.057 0.000 0.654 360 V HN 0.314 nan 8.190 nan 0.000 0.451 361 L N -0.697 120.438 121.223 -0.147 0.000 2.046 361 L HA -0.203 4.133 4.340 -0.008 0.000 0.208 361 L C 2.621 179.389 176.870 -0.170 0.000 1.077 361 L CA 1.707 56.447 54.840 -0.166 0.000 0.747 361 L CB -0.573 41.388 42.059 -0.164 0.000 0.896 361 L HN 0.273 nan 8.230 nan 0.000 0.432 362 K N -0.155 120.145 120.400 -0.167 0.000 2.009 362 K HA -0.174 4.142 4.320 -0.008 0.000 0.210 362 K C 2.087 178.599 176.600 -0.147 0.000 1.049 362 K CA 1.574 57.764 56.287 -0.162 0.000 0.929 362 K CB -0.584 31.796 32.500 -0.200 0.000 0.714 362 K HN 0.415 nan 8.250 nan 0.000 0.440 363 G N 1.033 109.726 108.800 -0.178 0.000 2.418 363 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.217 363 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.217 363 G C 1.475 176.383 174.900 0.014 0.000 1.158 363 G CA 0.591 45.644 45.100 -0.079 0.000 0.771 363 G HN 0.108 nan 8.290 nan 0.000 0.545 364 L N 0.663 121.859 121.223 -0.045 0.000 2.209 364 L HA 0.049 4.384 4.340 -0.008 0.000 0.207 364 L C 3.043 179.898 176.870 -0.026 0.000 1.094 364 L CA 1.597 56.445 54.840 0.013 0.000 0.790 364 L CB -0.147 41.904 42.059 -0.013 0.000 0.932 364 L HN 0.446 nan 8.230 nan 0.000 0.447 365 T N -6.481 107.957 114.554 -0.193 0.000 3.022 365 T HA 0.041 4.387 4.350 -0.008 0.000 0.250 365 T C 0.661 175.315 174.700 -0.077 0.000 1.060 365 T CA 0.115 62.073 62.100 -0.237 0.000 1.013 365 T CB 0.252 68.904 68.868 -0.361 0.000 0.982 365 T HN 0.132 nan 8.240 nan 0.000 0.508 366 D N 0.823 121.190 120.400 -0.055 0.000 3.041 366 D HA -0.102 4.534 4.640 -0.008 0.000 0.220 366 D C -0.398 175.873 176.300 -0.049 0.000 1.157 366 D CA 0.562 54.543 54.000 -0.032 0.000 0.876 366 D CB -0.585 40.216 40.800 0.000 0.000 1.107 366 D HN 0.408 nan 8.370 nan 0.000 0.422 367 R N 0.522 120.977 120.500 -0.076 0.000 2.536 367 R HA 0.456 4.791 4.340 -0.008 0.000 0.279 367 R C 0.845 177.099 176.300 -0.077 0.000 1.001 367 R CA -0.663 55.391 56.100 -0.077 0.000 1.027 367 R CB 0.738 30.982 30.300 -0.094 0.000 1.096 367 R HN 0.190 nan 8.270 nan 0.000 0.502 368 R N 0.645 121.103 120.500 -0.069 0.000 2.543 368 R HA 0.193 4.529 4.340 -0.008 0.000 0.277 368 R C -0.781 175.471 176.300 -0.080 0.000 1.074 368 R CA -0.252 55.810 56.100 -0.064 0.000 1.076 368 R CB 0.676 30.944 30.300 -0.052 0.000 0.993 368 R HN 0.278 nan 8.270 nan 0.000 0.459 369 V N 6.952 126.824 119.914 -0.069 0.000 2.348 369 V HA 0.237 4.353 4.120 -0.008 0.000 0.270 369 V C 0.393 176.447 176.094 -0.066 0.000 1.037 369 V CA -0.511 61.745 62.300 -0.074 0.000 0.872 369 V CB 1.007 32.795 31.823 -0.058 0.000 1.002 369 V HN 0.681 nan 8.190 nan 0.000 0.464 370 I N 6.311 126.823 120.570 -0.097 0.000 2.441 370 I HA 0.365 4.531 4.170 -0.008 0.000 0.287 370 I C 0.163 176.228 176.117 -0.088 0.000 1.049 370 I CA -0.009 61.235 61.300 -0.093 0.000 1.381 370 I CB 1.283 39.207 38.000 -0.126 0.000 1.409 370 I HN 0.530 nan 8.210 nan 0.000 0.523 371 V N 4.495 124.382 119.914 -0.046 0.000 3.046 371 V HA 0.678 4.794 4.120 -0.008 0.000 0.316 371 V C -2.515 173.575 176.094 -0.006 0.000 1.104 371 V CA -2.207 60.080 62.300 -0.020 0.000 1.006 371 V CB 1.322 33.158 31.823 0.022 0.000 1.058 371 V HN 0.552 nan 8.190 nan 0.000 0.440 372 P HA 0.298 nan 4.420 nan 0.000 0.268 372 P C 0.227 177.564 177.300 0.063 0.000 1.205 372 P CA 0.550 63.689 63.100 0.065 0.000 0.771 372 P CB 1.050 32.815 31.700 0.109 0.000 0.858 373 G N 2.480 111.327 108.800 0.078 0.000 3.227 373 G HA2 0.096 4.051 3.960 -0.008 0.000 0.171 373 G HA3 0.096 4.051 3.960 -0.008 0.000 0.171 373 G C 0.802 175.749 174.900 0.079 0.000 1.463 373 G CA -0.005 45.150 45.100 0.092 0.000 1.016 373 G HN 0.564 nan 8.290 nan 0.000 0.594 374 E N -1.256 119.024 120.200 0.133 0.000 2.216 374 E HA 0.007 4.352 4.350 -0.008 0.000 0.192 374 E C 0.544 177.115 176.600 -0.049 0.000 0.988 374 E CA -0.241 56.221 56.400 0.103 0.000 0.834 374 E CB -0.284 29.545 29.700 0.214 0.000 0.772 374 E HN 0.314 nan 8.360 nan 0.000 0.479 375 Y N 2.704 122.730 120.300 -0.455 0.000 2.717 375 Y HA 0.023 4.567 4.550 -0.009 0.000 0.330 375 Y C -0.604 175.110 175.900 -0.311 0.000 1.217 375 Y CA 0.256 57.914 58.100 -0.737 0.000 1.506 375 Y CB 0.499 38.217 38.460 -1.236 0.000 1.268 375 Y HN -0.156 nan 8.280 nan 0.000 0.561 376 K N 5.682 125.466 120.400 -1.026 0.000 2.637 376 K HA 0.240 4.555 4.320 -0.008 0.000 0.248 376 K C -0.457 175.590 176.600 -0.922 0.000 0.971 376 K CA -0.608 55.201 56.287 -0.797 0.000 0.858 376 K CB 1.332 33.621 32.500 -0.352 0.000 1.170 376 K HN 0.820 nan 8.250 nan 0.000 0.443 377 S N 1.307 116.484 115.700 -0.873 0.000 2.614 377 S HA -0.039 4.426 4.470 -0.008 0.000 0.251 377 S C 1.338 175.769 174.600 -0.282 0.000 1.388 377 S CA -0.062 57.879 58.200 -0.432 0.000 0.973 377 S CB 0.825 63.978 63.200 -0.077 0.000 0.926 377 S HN 0.729 nan 8.310 nan 0.000 0.580 378 K N -0.111 120.144 120.400 -0.242 0.000 2.113 378 K HA -0.145 4.170 4.320 -0.008 0.000 0.208 378 K C 0.651 176.969 176.600 -0.470 0.000 1.047 378 K CA 1.592 57.639 56.287 -0.400 0.000 0.928 378 K CB -0.316 31.847 32.500 -0.562 0.000 0.716 378 K HN 0.813 nan 8.250 nan 0.000 0.446 379 Y N 0.326 120.604 120.300 -0.036 0.000 2.683 379 Y HA 0.093 4.638 4.550 -0.008 0.000 0.297 379 Y C -0.291 175.576 175.900 -0.055 0.000 1.147 379 Y CA -0.511 57.569 58.100 -0.033 0.000 1.274 379 Y CB 0.454 38.908 38.460 -0.011 0.000 1.143 379 Y HN 0.164 nan 8.280 nan 0.000 0.527 380 D N 0.646 121.037 120.400 -0.015 0.000 2.835 380 D HA -0.170 4.466 4.640 -0.008 0.000 0.230 380 D C -0.449 175.822 176.300 -0.049 0.000 1.130 380 D CA 0.602 54.571 54.000 -0.051 0.000 0.738 380 D CB -0.497 40.299 40.800 -0.007 0.000 1.090 380 D HN 0.296 nan 8.370 nan 0.000 0.433 381 Q N -1.033 118.727 119.800 -0.066 0.000 2.240 381 Q HA 0.441 4.777 4.340 -0.008 0.000 0.260 381 Q C 1.095 177.042 176.000 -0.087 0.000 1.018 381 Q CA -0.482 55.288 55.803 -0.056 0.000 0.898 381 Q CB 1.196 29.924 28.738 -0.017 0.000 1.301 381 Q HN 0.240 nan 8.270 nan 0.000 0.469 382 C N 0.126 119.396 119.300 -0.051 0.000 2.594 382 C HA 0.484 4.940 4.460 -0.008 0.000 0.265 382 C C 0.867 175.854 174.990 -0.005 0.000 1.351 382 C CA 0.231 59.270 59.018 0.034 0.000 1.744 382 C CB -0.465 27.356 27.740 0.135 0.000 1.890 382 C HN 0.671 nan 8.230 nan 0.000 0.551 383 A N -0.082 122.638 122.820 -0.168 0.000 2.594 383 A HA 0.738 5.053 4.320 -0.008 0.000 0.291 383 A C -1.026 176.556 177.584 -0.003 0.000 1.105 383 A CA -0.260 51.574 52.037 -0.338 0.000 0.694 383 A CB 0.960 19.259 19.000 -1.168 0.000 1.291 383 A HN 0.567 nan 8.150 nan 0.000 0.410 384 V N -1.262 118.674 119.914 0.038 0.000 2.680 384 V HA 0.844 4.959 4.120 -0.008 0.000 0.309 384 V C 0.159 176.248 176.094 -0.008 0.000 1.052 384 V CA -0.434 61.921 62.300 0.091 0.000 0.908 384 V CB 1.364 33.231 31.823 0.074 0.000 1.001 384 V HN 1.223 nan 8.190 nan 0.000 0.431 385 S N 2.748 118.364 115.700 -0.140 0.000 2.549 385 S HA 0.683 5.148 4.470 -0.008 0.000 0.279 385 S C 0.008 174.469 174.600 -0.231 0.000 1.321 385 S CA 0.372 58.284 58.200 -0.480 0.000 1.054 385 S CB -0.476 62.457 63.200 -0.445 0.000 0.899 385 S HN 2.029 nan 8.310 nan 0.000 0.497 386 C N 2.167 121.362 119.300 -0.175 0.000 3.260 386 C HA 0.888 5.344 4.460 -0.008 0.000 0.366 386 C C -0.686 174.373 174.990 0.115 0.000 1.537 386 C CA -0.525 58.479 59.018 -0.024 0.000 1.160 386 C CB 0.766 28.517 27.740 0.017 0.000 1.760 386 C HN 0.894 nan 8.230 nan 0.000 0.432 387 S N -0.004 115.773 115.700 0.128 0.000 2.536 387 S HA 0.796 5.262 4.470 -0.008 0.000 0.287 387 S C -1.230 173.405 174.600 0.058 0.000 1.101 387 S CA -0.339 57.952 58.200 0.151 0.000 0.950 387 S CB 1.688 64.913 63.200 0.043 0.000 1.056 387 S HN 1.855 nan 8.310 nan 0.000 0.481 388 F N 2.767 122.571 119.950 -0.243 0.000 2.467 388 F HA 0.725 5.249 4.527 -0.005 0.000 0.336 388 F C 0.380 176.035 175.800 -0.241 0.000 1.123 388 F CA -0.277 57.459 58.000 -0.440 0.000 0.964 388 F CB 0.916 39.374 39.000 -0.905 0.000 1.136 388 F HN 0.915 nan 8.300 nan 0.000 0.447 389 K N 2.695 122.500 120.400 -0.991 0.000 1.939 389 K HA -0.287 4.029 4.320 -0.008 0.000 0.165 389 K C 0.932 177.355 176.600 -0.296 0.000 1.508 389 K CA 2.464 58.355 56.287 -0.661 0.000 0.525 389 K CB -1.529 30.535 32.500 -0.727 0.000 0.615 389 K HN 0.846 nan 8.250 nan 0.000 0.888 390 A N 0.696 123.405 122.820 -0.185 0.000 2.235 390 A HA 0.047 4.363 4.320 -0.008 0.000 0.208 390 A C 0.007 177.581 177.584 -0.016 0.000 1.172 390 A CA 0.669 52.655 52.037 -0.086 0.000 0.786 390 A CB -0.522 18.442 19.000 -0.061 0.000 0.804 390 A HN 0.383 nan 8.150 nan 0.000 0.479 391 N N 2.327 121.043 118.700 0.028 0.000 2.437 391 N HA 0.115 4.850 4.740 -0.008 0.000 0.243 391 N C -0.829 174.836 175.510 0.258 0.000 1.041 391 N CA -0.030 53.113 53.050 0.155 0.000 0.940 391 N CB 0.782 39.420 38.487 0.252 0.000 1.133 391 N HN 0.343 nan 8.380 nan 0.000 0.506 392 E N 1.273 121.567 120.200 0.156 0.000 2.417 392 E HA 0.209 4.554 4.350 -0.008 0.000 0.261 392 E C 0.480 177.147 176.600 0.111 0.000 1.000 392 E CA 0.192 56.658 56.400 0.110 0.000 0.919 392 E CB 1.098 30.809 29.700 0.019 0.000 0.955 392 E HN 0.693 nan 8.360 nan 0.000 0.455 393 G N 2.182 111.023 108.800 0.068 0.000 2.846 393 G HA2 0.481 4.436 3.960 -0.008 0.000 0.299 393 G HA3 0.481 4.436 3.960 -0.008 0.000 0.299 393 G C -1.757 172.863 174.900 -0.466 0.000 1.242 393 G CA -0.540 44.363 45.100 -0.328 0.000 0.800 393 G HN 0.366 nan 8.290 nan 0.000 0.538 394 Y N -0.904 119.088 120.300 -0.513 0.000 2.406 394 Y HA 0.602 5.148 4.550 -0.007 0.000 0.340 394 Y C -0.502 175.223 175.900 -0.293 0.000 0.975 394 Y CA -0.612 57.304 58.100 -0.306 0.000 1.056 394 Y CB 2.472 40.762 38.460 -0.285 0.000 1.210 394 Y HN 0.469 nan 8.280 nan 0.000 0.448 395 L N 4.613 125.816 121.223 -0.034 0.000 2.272 395 L HA 0.506 4.841 4.340 -0.008 0.000 0.289 395 L C -1.811 175.005 176.870 -0.090 0.000 1.032 395 L CA -0.656 54.142 54.840 -0.070 0.000 0.810 395 L CB 0.066 41.980 42.059 -0.242 0.000 1.205 395 L HN 0.437 nan 8.230 nan 0.000 0.422 396 Y N 6.202 126.488 120.300 -0.024 0.000 2.385 396 Y HA 0.436 4.983 4.550 -0.005 0.000 0.341 396 Y C -2.031 173.850 175.900 -0.031 0.000 0.965 396 Y CA -2.800 55.311 58.100 0.019 0.000 1.180 396 Y CB 0.640 39.186 38.460 0.143 0.000 1.139 396 Y HN 0.553 nan 8.280 nan 0.000 0.502 397 P HA 0.128 nan 4.420 nan 0.000 0.273 397 P C -0.412 176.891 177.300 0.005 0.000 1.319 397 P CA 0.200 63.238 63.100 -0.104 0.000 0.885 397 P CB 0.256 31.625 31.700 -0.552 0.000 1.015 398 L N 2.180 123.416 121.223 0.021 0.000 2.469 398 L HA 0.258 4.594 4.340 -0.008 0.000 0.253 398 L C 1.507 178.441 176.870 0.106 0.000 1.143 398 L CA -0.484 54.365 54.840 0.014 0.000 0.804 398 L CB 0.339 42.336 42.059 -0.104 0.000 1.214 398 L HN 0.155 nan 8.230 nan 0.000 0.476 399 D N -0.282 120.192 120.400 0.123 0.000 2.310 399 D HA -0.095 4.541 4.640 -0.008 0.000 0.212 399 D C 0.768 177.061 176.300 -0.012 0.000 0.965 399 D CA 1.249 55.381 54.000 0.220 0.000 0.879 399 D CB 0.046 40.941 40.800 0.157 0.000 0.921 399 D HN 0.379 nan 8.370 nan 0.000 0.510 400 N N -0.868 117.588 118.700 -0.408 0.000 2.167 400 N HA 0.357 5.093 4.740 -0.008 0.000 0.234 400 N C -0.674 174.051 175.510 -1.309 0.000 1.312 400 N CA 0.078 52.746 53.050 -0.636 0.000 0.861 400 N CB 2.023 40.387 38.487 -0.206 0.000 1.217 400 N HN -0.003 nan 8.380 nan 0.000 0.504 401 A N 0.054 121.801 122.820 -1.789 0.000 2.597 401 A HA 0.625 4.941 4.320 -0.008 0.000 0.292 401 A C -1.786 175.225 177.584 -0.954 0.000 1.057 401 A CA -0.607 50.584 52.037 -1.410 0.000 0.674 401 A CB 0.446 18.727 19.000 -1.199 0.000 1.278 401 A HN -0.011 nan 8.150 nan 0.000 0.416 402 F N 0.562 120.347 119.950 -0.275 0.000 2.396 402 F HA 0.665 5.189 4.527 -0.005 0.000 0.343 402 F C -0.200 175.548 175.800 -0.088 0.000 1.104 402 F CA -0.057 57.910 58.000 -0.054 0.000 1.161 402 F CB 1.272 40.325 39.000 0.088 0.000 1.146 402 F HN 0.435 nan 8.300 nan 0.000 0.522 403 F N 5.035 124.985 119.950 -0.000 0.000 2.579 403 F HA 0.432 4.959 4.527 0.001 0.000 0.325 403 F C -1.755 174.103 175.800 0.098 0.000 1.162 403 F CA -1.944 56.059 58.000 0.005 0.000 0.946 403 F CB 0.938 39.919 39.000 -0.031 0.000 1.211 403 F HN 0.294 nan 8.300 nan 0.000 0.447 404 F N 7.390 127.085 119.950 -0.424 0.000 2.458 404 F HA 0.784 5.306 4.527 -0.008 0.000 0.336 404 F C -1.733 173.712 175.800 -0.591 0.000 1.114 404 F CA -0.617 57.145 58.000 -0.397 0.000 0.987 404 F CB 0.970 39.864 39.000 -0.176 0.000 1.130 404 F HN 0.365 nan 8.300 nan 0.000 0.458 405 L N 5.052 125.680 121.223 -0.992 0.000 2.370 405 L HA 0.435 4.770 4.340 -0.008 0.000 0.266 405 L C 0.319 176.720 176.870 -0.782 0.000 1.002 405 L CA -0.513 53.864 54.840 -0.772 0.000 0.818 405 L CB 2.357 44.091 42.059 -0.542 0.000 1.325 405 L HN 0.665 nan 8.230 nan 0.000 0.418 406 T N -0.688 113.602 114.554 -0.440 0.000 2.958 406 T HA 0.131 4.476 4.350 -0.008 0.000 0.256 406 T C 0.104 174.738 174.700 -0.110 0.000 0.983 406 T CA 0.174 62.115 62.100 -0.266 0.000 0.924 406 T CB 0.251 69.019 68.868 -0.166 0.000 1.136 406 T HN 0.362 nan 8.240 nan 0.000 0.506 407 K N 2.929 123.325 120.400 -0.007 0.000 2.535 407 K HA 0.413 4.729 4.320 -0.008 0.000 0.253 407 K C -2.935 173.852 176.600 0.313 0.000 0.953 407 K CA -2.153 54.208 56.287 0.123 0.000 0.863 407 K CB 2.018 34.579 32.500 0.102 0.000 1.111 407 K HN 0.151 nan 8.250 nan 0.000 0.431 408 P HA 0.210 nan 4.420 nan 0.000 0.293 408 P C -0.627 176.733 177.300 0.100 0.000 1.304 408 P CA -0.371 62.837 63.100 0.179 0.000 0.767 408 P CB 0.704 32.508 31.700 0.174 0.000 1.247 409 T N 0.584 115.083 114.554 -0.092 0.000 2.837 409 T HA 0.567 4.912 4.350 -0.008 0.000 0.285 409 T C -0.092 174.312 174.700 -0.493 0.000 0.984 409 T CA -0.247 61.590 62.100 -0.439 0.000 1.049 409 T CB 0.016 68.417 68.868 -0.777 0.000 0.947 409 T HN 0.176 nan 8.240 nan 0.000 0.472 410 L N 3.021 124.043 121.223 -0.334 0.000 2.408 410 L HA 0.554 4.889 4.340 -0.008 0.000 0.268 410 L C -1.417 175.562 176.870 0.182 0.000 0.986 410 L CA -1.168 53.631 54.840 -0.068 0.000 0.820 410 L CB 1.979 43.996 42.059 -0.069 0.000 1.303 410 L HN 0.639 nan 8.230 nan 0.000 0.411 411 Y N 3.843 124.300 120.300 0.262 0.000 2.329 411 Y HA 0.622 5.167 4.550 -0.008 0.000 0.328 411 Y C -0.957 175.117 175.900 0.291 0.000 0.992 411 Y CA -0.555 57.766 58.100 0.368 0.000 1.151 411 Y CB 1.331 40.047 38.460 0.427 0.000 1.150 411 Y HN 0.401 nan 8.280 nan 0.000 0.450 412 I N 9.299 129.912 120.570 0.072 0.000 2.390 412 I HA 0.379 4.544 4.170 -0.008 0.000 0.283 412 I C -2.454 173.663 176.117 0.000 0.000 1.016 412 I CA -2.259 59.144 61.300 0.172 0.000 1.151 412 I CB 1.350 39.549 38.000 0.332 0.000 1.293 412 I HN 0.449 nan 8.210 nan 0.000 0.458 413 P HA 0.072 nan 4.420 nan 0.000 0.269 413 P C 0.488 177.869 177.300 0.135 0.000 1.209 413 P CA -0.154 62.940 63.100 -0.011 0.000 0.776 413 P CB 0.433 32.215 31.700 0.137 0.000 0.876 414 F N 0.861 120.796 119.950 -0.025 0.000 2.202 414 F HA -0.155 4.370 4.527 -0.004 0.000 0.301 414 F C 2.381 178.201 175.800 0.032 0.000 1.082 414 F CA 1.749 59.738 58.000 -0.019 0.000 1.313 414 F CB -1.883 37.054 39.000 -0.104 0.000 1.024 414 F HN 0.287 nan 8.300 nan 0.000 0.495 415 S N -1.052 114.775 115.700 0.211 0.000 2.507 415 S HA -0.129 4.336 4.470 -0.008 0.000 0.235 415 S C 1.248 175.926 174.600 0.129 0.000 0.988 415 S CA 1.257 59.540 58.200 0.139 0.000 0.944 415 S CB -0.353 62.908 63.200 0.102 0.000 0.762 415 S HN 0.239 nan 8.310 nan 0.000 0.526 416 D N 0.796 121.292 120.400 0.159 0.000 2.349 416 D HA 0.250 4.886 4.640 -0.008 0.000 0.214 416 D C -0.293 176.099 176.300 0.155 0.000 1.063 416 D CA 0.067 54.154 54.000 0.145 0.000 0.847 416 D CB 0.677 41.569 40.800 0.152 0.000 0.933 416 D HN 0.271 nan 8.370 nan 0.000 0.513 417 V N 0.901 120.927 119.914 0.187 0.000 2.432 417 V HA 0.261 4.377 4.120 -0.008 0.000 0.275 417 V C 0.734 176.891 176.094 0.106 0.000 1.043 417 V CA -0.583 61.825 62.300 0.179 0.000 0.925 417 V CB 1.550 33.536 31.823 0.272 0.000 0.985 417 V HN -0.030 nan 8.190 nan 0.000 0.466 421 N N 3.516 122.236 118.700 0.033 0.000 2.442 421 N HA 0.583 5.318 4.740 -0.008 0.000 0.274 421 N C -1.162 174.389 175.510 0.068 0.000 1.002 421 N CA -0.512 52.559 53.050 0.034 0.000 0.910 421 N CB 2.178 40.674 38.487 0.015 0.000 1.244 421 N HN 0.515 nan 8.380 nan 0.000 0.492 422 I N 1.993 122.605 120.570 0.069 0.000 2.297 422 I HA 0.228 4.393 4.170 -0.008 0.000 0.291 422 I C 0.612 176.781 176.117 0.086 0.000 1.033 422 I CA -0.515 60.853 61.300 0.114 0.000 1.253 422 I CB 0.036 38.041 38.000 0.008 0.000 1.396 422 I HN 0.367 nan 8.210 nan 0.000 0.476 423 S N 5.182 120.960 115.700 0.130 0.000 2.526 423 S HA 0.915 5.380 4.470 -0.008 0.000 0.293 423 S C 0.101 174.780 174.600 0.132 0.000 1.092 423 S CA -0.809 57.445 58.200 0.090 0.000 0.980 423 S CB 2.265 65.495 63.200 0.050 0.000 1.048 423 S HN 0.757 nan 8.310 nan 0.000 0.483 434 T N -2.225 112.385 114.554 0.094 0.000 2.901 434 T HA 0.797 5.143 4.350 -0.008 0.000 0.293 434 T C -0.422 174.385 174.700 0.180 0.000 1.084 434 T CA -0.779 61.381 62.100 0.101 0.000 1.008 434 T CB 2.086 70.959 68.868 0.008 0.000 1.170 434 T HN 0.160 nan 8.240 nan 0.000 0.509 435 F N -0.828 119.137 119.950 0.024 0.000 2.603 435 F HA 0.860 5.382 4.527 -0.008 0.000 0.317 435 F C -1.467 174.349 175.800 0.027 0.000 1.066 435 F CA -1.123 56.890 58.000 0.023 0.000 0.941 435 F CB 1.358 40.374 39.000 0.027 0.000 1.291 435 F HN 0.368 nan 8.300 nan 0.000 0.472 436 D N 2.323 122.804 120.400 0.135 0.000 2.192 436 D HA 0.405 5.041 4.640 -0.008 0.000 0.246 436 D C -1.253 175.136 176.300 0.148 0.000 1.042 436 D CA -0.081 53.934 54.000 0.025 0.000 0.847 436 D CB 2.467 43.275 40.800 0.014 0.000 1.186 436 D HN 0.755 nan 8.370 nan 0.000 0.461 437 L N 1.827 123.099 121.223 0.082 0.000 2.295 437 L HA 0.289 4.625 4.340 -0.008 0.000 0.281 437 L C -0.196 176.694 176.870 0.033 0.000 1.018 437 L CA -0.496 54.435 54.840 0.152 0.000 0.841 437 L CB 0.886 43.074 42.059 0.216 0.000 1.218 437 L HN 0.261 nan 8.230 nan 0.000 0.424 438 E N 4.249 124.452 120.200 0.005 0.000 2.130 438 E HA 0.267 4.612 4.350 -0.008 0.000 0.284 438 E C -1.199 175.352 176.600 -0.082 0.000 1.018 438 E CA -0.664 55.695 56.400 -0.069 0.000 0.817 438 E CB 1.286 30.956 29.700 -0.049 0.000 1.078 438 E HN 0.442 nan 8.360 nan 0.000 0.396 439 V N 5.827 125.646 119.914 -0.159 0.000 2.353 439 V HA 0.125 4.241 4.120 -0.008 0.000 0.264 439 V C 0.109 176.165 176.094 -0.065 0.000 1.049 439 V CA -0.670 61.547 62.300 -0.138 0.000 0.896 439 V CB 0.898 32.564 31.823 -0.262 0.000 1.025 439 V HN 0.438 nan 8.190 nan 0.000 0.475 440 V N 6.585 126.490 119.914 -0.016 0.000 2.461 440 V HA 0.310 4.425 4.120 -0.008 0.000 0.275 440 V C 0.202 176.315 176.094 0.032 0.000 1.047 440 V CA -0.460 61.840 62.300 0.001 0.000 0.955 440 V CB 1.252 33.077 31.823 0.003 0.000 0.988 440 V HN 0.483 nan 8.190 nan 0.000 0.471 441 L N 5.261 126.503 121.223 0.032 0.000 2.399 441 L HA 0.547 4.883 4.340 -0.008 0.000 0.265 441 L C 0.725 177.624 176.870 0.048 0.000 1.089 441 L CA -0.214 54.659 54.840 0.055 0.000 0.802 441 L CB 0.989 43.081 42.059 0.054 0.000 1.180 441 L HN 0.614 nan 8.230 nan 0.000 0.454 442 R N 0.199 120.734 120.500 0.057 0.000 2.652 442 R HA 0.327 4.663 4.340 -0.008 0.000 0.272 442 R C 0.602 176.926 176.300 0.039 0.000 1.162 442 R CA 0.013 56.141 56.100 0.046 0.000 1.199 442 R CB 0.116 30.447 30.300 0.052 0.000 1.166 442 R HN 0.683 nan 8.270 nan 0.000 0.597 443 S N 0.904 116.624 115.700 0.032 0.000 3.521 443 S HA -0.163 4.302 4.470 -0.008 0.000 0.328 443 S C -0.308 174.306 174.600 0.023 0.000 1.165 443 S CA 0.950 59.167 58.200 0.028 0.000 0.941 443 S CB -1.418 61.801 63.200 0.032 0.000 0.951 443 S HN 0.865 nan 8.310 nan 0.000 0.539 444 N N -0.763 117.949 118.700 0.021 0.000 2.721 444 N HA -0.197 4.538 4.740 -0.008 0.000 0.249 444 N C 0.547 176.067 175.510 0.017 0.000 1.072 444 N CA 1.271 54.331 53.050 0.016 0.000 0.710 444 N CB -0.760 37.734 38.487 0.012 0.000 0.993 444 N HN 0.723 nan 8.380 nan 0.000 0.547 445 R N 0.097 120.611 120.500 0.023 0.000 2.317 445 R HA 0.274 4.609 4.340 -0.008 0.000 0.208 445 R C 1.482 177.794 176.300 0.020 0.000 0.914 445 R CA 0.653 56.768 56.100 0.025 0.000 1.060 445 R CB 0.314 30.636 30.300 0.036 0.000 1.015 445 R HN 0.488 nan 8.270 nan 0.000 0.498 446 G N -0.067 108.741 108.800 0.013 0.000 2.447 446 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.220 446 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.220 446 G C -0.871 174.026 174.900 -0.006 0.000 1.261 446 G CA -0.434 44.667 45.100 0.001 0.000 1.000 446 G HN 0.266 nan 8.290 nan 0.000 0.515 447 S N -1.830 113.856 115.700 -0.024 0.000 2.569 447 S HA 0.851 5.316 4.470 -0.008 0.000 0.280 447 S C -0.688 173.865 174.600 -0.078 0.000 1.111 447 S CA 0.252 58.423 58.200 -0.048 0.000 0.887 447 S CB 2.396 65.564 63.200 -0.054 0.000 1.095 447 S HN 1.384 nan 8.310 nan 0.000 0.476 448 T N 2.501 116.969 114.554 -0.142 0.000 2.809 448 T HA 0.593 4.938 4.350 -0.008 0.000 0.284 448 T C -0.838 173.587 174.700 -0.458 0.000 0.992 448 T CA -0.402 61.552 62.100 -0.243 0.000 0.957 448 T CB 1.443 70.114 68.868 -0.328 0.000 0.942 448 T HN 0.730 nan 8.240 nan 0.000 0.439 449 T N 3.732 118.032 114.554 -0.423 0.000 2.794 449 T HA 0.541 4.887 4.350 -0.008 0.000 0.280 449 T C -0.646 173.719 174.700 -0.557 0.000 0.987 449 T CA -0.465 61.389 62.100 -0.409 0.000 0.993 449 T CB 0.286 69.017 68.868 -0.229 0.000 0.939 449 T HN 0.318 nan 8.240 nan 0.000 0.449 450 F N 2.349 122.232 119.950 -0.112 0.000 2.332 450 F HA 0.611 5.134 4.527 -0.007 0.000 0.368 450 F C 0.674 176.385 175.800 -0.149 0.000 1.110 450 F CA -1.032 56.888 58.000 -0.132 0.000 1.087 450 F CB 0.571 39.492 39.000 -0.133 0.000 1.235 450 F HN 0.634 nan 8.300 nan 0.000 0.470 451 A N 2.790 125.603 122.820 -0.012 0.000 2.295 451 A HA 0.522 4.838 4.320 -0.008 0.000 0.318 451 A C 0.420 177.947 177.584 -0.094 0.000 1.134 451 A CA -0.762 51.230 52.037 -0.075 0.000 0.827 451 A CB 0.086 19.031 19.000 -0.092 0.000 1.136 451 A HN 0.938 nan 8.150 nan 0.000 0.493 452 N N -0.841 117.782 118.700 -0.128 0.000 2.740 452 N HA -0.146 4.589 4.740 -0.008 0.000 0.248 452 N C -0.733 174.670 175.510 -0.179 0.000 1.062 452 N CA 0.461 53.437 53.050 -0.123 0.000 0.704 452 N CB -1.338 37.107 38.487 -0.070 0.000 0.968 452 N HN 0.649 nan 8.380 nan 0.000 0.547 453 I N 0.366 120.716 120.570 -0.366 0.000 2.441 453 I HA 0.073 4.238 4.170 -0.008 0.000 0.287 453 I C 1.186 177.125 176.117 -0.297 0.000 1.049 453 I CA -0.224 60.813 61.300 -0.437 0.000 1.381 453 I CB 1.241 38.728 38.000 -0.854 0.000 1.409 453 I HN 0.155 nan 8.210 nan 0.000 0.523 454 S N 4.767 120.427 115.700 -0.067 0.000 2.573 454 S HA -0.088 4.378 4.470 -0.008 0.000 0.297 454 S C 1.248 175.999 174.600 0.252 0.000 1.280 454 S CA 0.043 58.291 58.200 0.079 0.000 1.061 454 S CB 0.373 63.632 63.200 0.098 0.000 0.812 454 S HN 0.705 nan 8.310 nan 0.000 0.500 455 K N 3.196 123.754 120.400 0.263 0.000 2.097 455 K HA -0.085 4.230 4.320 -0.008 0.000 0.205 455 K C 1.806 178.521 176.600 0.192 0.000 1.050 455 K CA 1.585 58.061 56.287 0.315 0.000 0.938 455 K CB -0.091 32.520 32.500 0.186 0.000 0.718 455 K HN 0.781 nan 8.250 nan 0.000 0.442 456 E N 0.202 120.485 120.200 0.140 0.000 2.219 456 E HA -0.243 4.102 4.350 -0.008 0.000 0.198 456 E C 1.445 178.082 176.600 0.060 0.000 0.998 456 E CA 1.201 57.644 56.400 0.071 0.000 0.818 456 E CB -0.030 29.707 29.700 0.062 0.000 0.741 456 E HN 0.340 nan 8.360 nan 0.000 0.477 457 E N 0.514 120.814 120.200 0.165 0.000 2.478 457 E HA -0.061 4.284 4.350 -0.008 0.000 0.194 457 E C 1.781 178.531 176.600 0.250 0.000 1.045 457 E CA 0.074 56.594 56.400 0.199 0.000 0.868 457 E CB 0.144 29.987 29.700 0.239 0.000 0.885 457 E HN 0.234 nan 8.360 nan 0.000 0.505 458 Q N 0.514 120.404 119.800 0.151 0.000 2.030 458 Q HA -0.334 4.001 4.340 -0.008 0.000 0.204 458 Q C 2.164 178.092 176.000 -0.120 0.000 0.986 458 Q CA 2.140 57.781 55.803 -0.270 0.000 0.843 458 Q CB -0.043 28.265 28.738 -0.717 0.000 0.904 458 Q HN 0.318 nan 8.270 nan 0.000 0.420 459 Q N 0.004 119.764 119.800 -0.066 0.000 2.096 459 Q HA -0.173 4.162 4.340 -0.008 0.000 0.204 459 Q C 2.010 178.032 176.000 0.037 0.000 0.982 459 Q CA 1.751 57.535 55.803 -0.031 0.000 0.850 459 Q CB -0.185 28.535 28.738 -0.031 0.000 0.901 459 Q HN 0.519 nan 8.270 nan 0.000 0.422 460 L N -0.144 121.125 121.223 0.077 0.000 2.156 460 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 460 L C 2.325 179.372 176.870 0.295 0.000 1.095 460 L CA 0.208 55.134 54.840 0.143 0.000 0.770 460 L CB -0.382 41.723 42.059 0.078 0.000 0.914 460 L HN 0.334 nan 8.230 nan 0.000 0.439 461 L N 0.157 121.563 121.223 0.304 0.000 1.994 461 L HA -0.209 4.126 4.340 -0.008 0.000 0.208 461 L C 2.438 179.452 176.870 0.241 0.000 1.071 461 L CA 1.805 56.836 54.840 0.319 0.000 0.745 461 L CB -0.579 41.673 42.059 0.321 0.000 0.892 461 L HN 0.203 nan 8.230 nan 0.000 0.431 462 E N -0.803 119.474 120.200 0.129 0.000 2.070 462 E HA -0.325 4.020 4.350 -0.008 0.000 0.197 462 E C 2.054 178.697 176.600 0.072 0.000 1.004 462 E CA 1.767 58.205 56.400 0.064 0.000 0.805 462 E CB -0.128 29.564 29.700 -0.014 0.000 0.744 462 E HN 0.770 nan 8.360 nan 0.000 0.451 463 Q N -0.041 119.817 119.800 0.097 0.000 2.119 463 Q HA -0.180 4.155 4.340 -0.008 0.000 0.201 463 Q C 2.106 178.178 176.000 0.120 0.000 0.972 463 Q CA 1.402 57.257 55.803 0.086 0.000 0.847 463 Q CB -0.581 28.207 28.738 0.084 0.000 0.903 463 Q HN 0.302 nan 8.270 nan 0.000 0.433 464 F N 1.731 121.727 119.950 0.077 0.000 2.102 464 F HA -0.090 4.430 4.527 -0.011 0.000 0.298 464 F C 1.818 177.621 175.800 0.004 0.000 1.105 464 F CA 1.293 59.348 58.000 0.092 0.000 1.239 464 F CB 0.012 39.150 39.000 0.231 0.000 0.991 464 F HN -0.005 nan 8.300 nan 0.000 0.474 465 L N 0.218 121.397 121.223 -0.073 0.000 2.131 465 L HA -0.210 4.126 4.340 -0.008 0.000 0.210 465 L C 2.364 179.054 176.870 -0.299 0.000 1.092 465 L CA 1.433 56.101 54.840 -0.287 0.000 0.759 465 L CB -0.688 41.329 42.059 -0.068 0.000 0.903 465 L HN 0.111 nan 8.230 nan 0.000 0.435 466 K N -0.026 120.279 120.400 -0.159 0.000 2.062 466 K HA -0.117 4.198 4.320 -0.008 0.000 0.205 466 K C 2.352 178.858 176.600 -0.156 0.000 1.051 466 K CA 1.543 57.751 56.287 -0.131 0.000 0.941 466 K CB -0.166 32.295 32.500 -0.065 0.000 0.719 466 K HN 0.329 nan 8.250 nan 0.000 0.440 467 S N 0.984 116.584 115.700 -0.168 0.000 2.442 467 S HA -0.070 4.395 4.470 -0.008 0.000 0.236 467 S C 1.454 175.918 174.600 -0.226 0.000 1.007 467 S CA 0.986 59.091 58.200 -0.158 0.000 0.965 467 S CB 0.002 63.136 63.200 -0.110 0.000 0.773 467 S HN 0.054 nan 8.310 nan 0.000 0.504 468 K N 1.449 121.629 120.400 -0.367 0.000 2.437 468 K HA 0.230 4.546 4.320 -0.008 0.000 0.198 468 K C -0.004 176.427 176.600 -0.281 0.000 1.024 468 K CA -0.001 56.067 56.287 -0.365 0.000 1.148 468 K CB -0.363 31.769 32.500 -0.613 0.000 0.860 468 K HN 0.434 nan 8.250 nan 0.000 0.515 469 N N 0.187 118.760 118.700 -0.211 0.000 2.850 469 N HA -0.183 4.553 4.740 -0.008 0.000 0.249 469 N C -0.427 174.994 175.510 -0.149 0.000 1.060 469 N CA 0.567 53.533 53.050 -0.140 0.000 0.825 469 N CB -1.806 36.628 38.487 -0.088 0.000 1.132 469 N HN 0.229 nan 8.380 nan 0.000 0.564 470 L N 0.609 121.700 121.223 -0.220 0.000 2.350 470 L HA 0.329 4.664 4.340 -0.008 0.000 0.275 470 L C 1.294 178.106 176.870 -0.095 0.000 1.099 470 L CA -0.626 54.111 54.840 -0.173 0.000 0.808 470 L CB 0.750 42.651 42.059 -0.263 0.000 1.149 470 L HN -0.123 nan 8.230 nan 0.000 0.442 471 R N 2.500 122.970 120.500 -0.050 0.000 2.288 471 R HA 0.251 4.586 4.340 -0.008 0.000 0.330 471 R C -1.249 175.042 176.300 -0.015 0.000 1.069 471 R CA -0.255 55.828 56.100 -0.028 0.000 0.941 471 R CB 0.306 30.598 30.300 -0.013 0.000 0.998 471 R HN 0.360 nan 8.270 nan 0.000 0.452 472 V N 5.637 125.541 119.914 -0.017 0.000 2.326 472 V HA 0.259 4.374 4.120 -0.008 0.000 0.281 472 V C 0.070 176.161 176.094 -0.005 0.000 1.015 472 V CA -0.894 61.404 62.300 -0.003 0.000 0.823 472 V CB 1.276 33.097 31.823 -0.004 0.000 1.009 472 V HN 0.486 nan 8.190 nan 0.000 0.436 473 K N 5.009 125.410 120.400 0.001 0.000 2.159 473 K HA 0.642 4.957 4.320 -0.008 0.000 0.266 473 K C -0.304 176.294 176.600 -0.003 0.000 0.975 473 K CA -0.213 56.072 56.287 -0.003 0.000 0.865 473 K CB 1.327 33.826 32.500 -0.001 0.000 1.087 473 K HN 0.869 nan 8.250 nan 0.000 0.446 474 N N 0.000 118.692 118.700 -0.014 0.000 1.763 474 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 474 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 474 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 474 N HN 0.000 nan 8.380 nan 0.000 0.667