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 2gcj_1_B DATA FIRST_RESID 237 DATA SEQUENCE VAGDAIVSFQ DVFFTTPRGR YDIDIYKNSI RLRGKTYEYK LQHRQIQRIV DATA SEQUENCE SLPKADDIHH LLVLAIEPPL RKGQTTYPFL VLQFQKDEET EVQLNLEDED DATA SEQUENCE YEENYKDKLK KQYDAKTHIV LSHVLKGLTD RRVIVPGEYK SKYDQCAVSC DATA SEQUENCE SFKANEGYLY PLDNAFFFLT KPTLYIPFSD VSMVNISRXX 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 0.000 176.136 176.094 0.070 0.000 1.182 237 V CA 0.000 62.328 62.300 0.046 0.000 1.235 237 V CB 0.000 31.844 31.823 0.035 0.000 1.184 238 A N 2.780 125.645 122.820 0.075 0.000 2.797 238 A HA 0.567 4.888 4.320 0.001 0.000 0.287 238 A C 1.774 179.407 177.584 0.081 0.000 1.369 238 A CA 0.576 52.677 52.037 0.107 0.000 0.968 238 A CB -0.181 18.872 19.000 0.090 0.000 1.069 238 A HN 1.410 nan 8.150 nan 0.000 0.571 239 G N 1.128 109.972 108.800 0.074 0.000 2.503 239 G HA2 -0.280 3.680 3.960 0.001 0.000 0.221 239 G HA3 -0.280 3.680 3.960 0.001 0.000 0.221 239 G C 0.739 175.671 174.900 0.052 0.000 1.131 239 G CA 1.342 46.473 45.100 0.051 0.000 0.756 239 G HN 0.684 nan 8.290 nan 0.000 0.572 240 D N 0.009 120.474 120.400 0.107 0.000 2.424 240 D HA 0.511 5.151 4.640 0.001 0.000 0.220 240 D C 1.021 177.374 176.300 0.089 0.000 1.150 240 D CA 0.023 54.094 54.000 0.118 0.000 0.831 240 D CB -0.120 40.773 40.800 0.156 0.000 0.981 240 D HN 0.346 nan 8.370 nan 0.000 0.500 241 A N 0.361 123.126 122.820 -0.091 0.000 2.366 241 A HA 0.344 4.665 4.320 0.001 0.000 0.249 241 A C 1.348 178.792 177.584 -0.234 0.000 1.084 241 A CA -0.460 51.297 52.037 -0.467 0.000 0.794 241 A CB 0.250 18.901 19.000 -0.581 0.000 1.034 241 A HN 0.176 nan 8.150 nan 0.000 0.491 242 I N -0.133 120.292 120.570 -0.242 0.000 2.286 242 I HA -0.009 4.161 4.170 0.001 0.000 0.245 242 I C 0.553 176.596 176.117 -0.122 0.000 1.104 242 I CA 1.434 62.656 61.300 -0.129 0.000 1.397 242 I CB -0.003 37.931 38.000 -0.109 0.000 1.072 242 I HN 0.380 nan 8.210 nan 0.000 0.417 243 V N -0.946 118.878 119.914 -0.150 0.000 3.098 243 V HA 0.392 4.513 4.120 0.001 0.000 0.294 243 V C -1.630 174.371 176.094 -0.154 0.000 1.351 243 V CA -0.449 61.748 62.300 -0.171 0.000 0.999 243 V CB 2.460 34.177 31.823 -0.176 0.000 1.104 243 V HN 0.041 nan 8.190 nan 0.000 0.438 244 S N 5.558 121.127 115.700 -0.218 0.000 2.756 244 S HA 0.650 5.120 4.470 0.001 0.000 0.303 244 S C -1.059 173.446 174.600 -0.158 0.000 1.135 244 S CA -0.267 57.883 58.200 -0.082 0.000 1.066 244 S CB 1.084 64.258 63.200 -0.043 0.000 1.008 244 S HN 0.539 nan 8.310 nan 0.000 0.482 245 F N 3.943 123.928 119.950 0.059 0.000 2.421 245 F HA 0.257 4.785 4.527 0.000 0.000 0.358 245 F C 1.089 176.970 175.800 0.135 0.000 1.115 245 F CA -0.730 57.327 58.000 0.095 0.000 1.160 245 F CB 0.762 39.835 39.000 0.122 0.000 1.123 245 F HN 0.424 nan 8.300 nan 0.000 0.508 246 Q N 3.196 123.125 119.800 0.214 0.000 2.296 246 Q HA 0.085 4.425 4.340 0.001 0.000 0.262 246 Q C -0.098 176.036 176.000 0.223 0.000 0.981 246 Q CA -0.211 55.697 55.803 0.175 0.000 0.905 246 Q CB 0.913 29.709 28.738 0.097 0.000 1.186 246 Q HN 0.753 nan 8.270 nan 0.000 0.399 247 D N 1.127 121.654 120.400 0.212 0.000 2.718 247 D HA -0.126 4.515 4.640 0.001 0.000 0.242 247 D C -1.150 175.299 176.300 0.247 0.000 1.123 247 D CA 0.334 54.449 54.000 0.192 0.000 0.690 247 D CB -0.658 40.222 40.800 0.133 0.000 1.059 247 D HN 0.439 nan 8.370 nan 0.000 0.429 248 V N 2.076 122.187 119.914 0.330 0.000 2.461 248 V HA 0.244 4.364 4.120 0.001 0.000 0.275 248 V C 0.638 176.973 176.094 0.402 0.000 1.047 248 V CA -0.653 61.834 62.300 0.311 0.000 0.955 248 V CB 1.133 33.150 31.823 0.324 0.000 0.988 248 V HN 0.212 nan 8.190 nan 0.000 0.471 249 F N 7.024 126.990 119.950 0.027 0.000 2.375 249 F HA 0.569 5.098 4.527 0.002 0.000 0.362 249 F C -0.471 175.343 175.800 0.023 0.000 1.129 249 F CA -1.734 56.300 58.000 0.056 0.000 1.154 249 F CB -0.023 38.955 39.000 -0.036 0.000 1.205 249 F HN 0.302 nan 8.300 nan 0.000 0.513 250 F N 3.700 123.552 119.950 -0.164 0.000 2.412 250 F HA 0.220 4.747 4.527 0.000 0.000 0.348 250 F C 1.749 177.179 175.800 -0.616 0.000 1.102 250 F CA -0.261 57.534 58.000 -0.342 0.000 1.196 250 F CB 1.154 40.117 39.000 -0.061 0.000 1.144 250 F HN 0.529 nan 8.300 nan 0.000 0.541 251 T N -2.271 111.985 114.554 -0.497 0.000 3.054 251 T HA 0.086 4.437 4.350 0.001 0.000 0.259 251 T C 0.454 175.082 174.700 -0.120 0.000 1.092 251 T CA 0.459 62.327 62.100 -0.386 0.000 1.121 251 T CB -0.103 68.546 68.868 -0.364 0.000 0.912 251 T HN 0.482 nan 8.240 nan 0.000 0.489 252 T N 3.605 118.115 114.554 -0.074 0.000 3.335 252 T HA 0.408 4.759 4.350 0.001 0.000 0.321 252 T C -3.067 171.552 174.700 -0.135 0.000 0.960 252 T CA -1.194 60.862 62.100 -0.072 0.000 1.034 252 T CB 2.702 71.575 68.868 0.008 0.000 1.040 252 T HN -0.020 nan 8.240 nan 0.000 0.454 253 P HA 0.351 nan 4.420 nan 0.000 0.274 253 P C -0.318 176.955 177.300 -0.045 0.000 1.237 253 P CA -0.784 62.027 63.100 -0.481 0.000 0.793 253 P CB 0.759 31.955 31.700 -0.839 0.000 0.977 254 R N 0.979 121.512 120.500 0.055 0.000 2.421 254 R HA 0.538 4.878 4.340 0.001 0.000 0.305 254 R C 0.371 176.821 176.300 0.250 0.000 1.039 254 R CA 0.948 57.152 56.100 0.174 0.000 1.003 254 R CB -1.035 29.368 30.300 0.172 0.000 0.959 254 R HN 0.871 nan 8.270 nan 0.000 0.427 255 G N 2.885 111.890 108.800 0.341 0.000 2.328 255 G HA2 0.242 4.202 3.960 0.001 0.000 0.295 255 G HA3 0.242 4.202 3.960 0.001 0.000 0.295 255 G C -1.622 173.363 174.900 0.142 0.000 1.413 255 G CA -1.105 44.070 45.100 0.124 0.000 0.817 255 G HN 0.476 nan 8.290 nan 0.000 0.546 256 R N -0.070 120.311 120.500 -0.198 0.000 2.338 256 R HA 0.610 4.950 4.340 0.001 0.000 0.317 256 R C -1.494 174.571 176.300 -0.392 0.000 0.968 256 R CA -0.561 55.505 56.100 -0.055 0.000 0.849 256 R CB 1.571 31.861 30.300 -0.017 0.000 1.128 256 R HN 0.524 nan 8.270 nan 0.000 0.448 257 Y N 0.107 120.506 120.300 0.164 0.000 2.524 257 Y HA 0.219 4.770 4.550 0.001 0.000 0.347 257 Y C -0.262 175.757 175.900 0.197 0.000 1.005 257 Y CA -1.271 56.888 58.100 0.099 0.000 1.025 257 Y CB 1.787 40.180 38.460 -0.113 0.000 1.275 257 Y HN 0.449 nan 8.280 nan 0.000 0.460 258 D N 2.469 123.059 120.400 0.315 0.000 2.304 258 D HA 0.354 4.995 4.640 0.001 0.000 0.250 258 D C -0.428 176.060 176.300 0.314 0.000 1.107 258 D CA 0.112 54.282 54.000 0.284 0.000 0.885 258 D CB 1.109 42.026 40.800 0.194 0.000 1.192 258 D HN 0.357 nan 8.370 nan 0.000 0.436 259 I N 2.142 122.919 120.570 0.345 0.000 2.312 259 I HA 0.156 4.327 4.170 0.001 0.000 0.290 259 I C -0.182 176.097 176.117 0.270 0.000 1.008 259 I CA -0.652 60.843 61.300 0.325 0.000 1.226 259 I CB 1.010 39.223 38.000 0.356 0.000 1.371 259 I HN -0.021 nan 8.210 nan 0.000 0.468 260 D N 8.100 128.626 120.400 0.210 0.000 2.349 260 D HA 0.460 5.100 4.640 0.001 0.000 0.232 260 D C -0.161 176.154 176.300 0.025 0.000 1.071 260 D CA -0.127 53.931 54.000 0.096 0.000 0.832 260 D CB 2.177 43.073 40.800 0.160 0.000 1.086 260 D HN 0.316 nan 8.370 nan 0.000 0.504 261 I N 2.931 123.435 120.570 -0.110 0.000 2.336 261 I HA 0.242 4.413 4.170 0.001 0.000 0.292 261 I C -0.240 175.678 176.117 -0.333 0.000 0.991 261 I CA -0.616 60.657 61.300 -0.044 0.000 1.227 261 I CB 0.534 38.601 38.000 0.111 0.000 1.366 261 I HN 0.214 nan 8.210 nan 0.000 0.466 262 Y N 4.359 124.730 120.300 0.119 0.000 2.732 262 Y HA 0.403 4.953 4.550 0.001 0.000 0.327 262 Y C 1.313 177.315 175.900 0.171 0.000 1.162 262 Y CA -0.882 57.271 58.100 0.088 0.000 1.238 262 Y CB 0.641 39.118 38.460 0.028 0.000 1.443 262 Y HN 0.311 nan 8.280 nan 0.000 0.584 263 K N -0.019 120.573 120.400 0.320 0.000 2.001 263 K HA -0.144 4.176 4.320 0.001 0.000 0.208 263 K C 1.086 177.896 176.600 0.349 0.000 1.048 263 K CA 1.830 58.293 56.287 0.294 0.000 0.932 263 K CB -0.130 32.517 32.500 0.244 0.000 0.715 263 K HN 0.453 nan 8.250 nan 0.000 0.437 264 N N 0.097 118.887 118.700 0.150 0.000 2.220 264 N HA -0.014 4.726 4.740 0.001 0.000 0.195 264 N C -0.646 174.580 175.510 -0.473 0.000 1.123 264 N CA -0.027 53.031 53.050 0.014 0.000 0.874 264 N CB 0.681 39.194 38.487 0.042 0.000 0.995 264 N HN 0.116 nan 8.380 nan 0.000 0.498 265 S N -1.238 114.174 115.700 -0.479 0.000 2.732 265 S HA 0.642 5.112 4.470 0.001 0.000 0.293 265 S C -0.634 173.879 174.600 -0.145 0.000 1.159 265 S CA -0.832 57.114 58.200 -0.423 0.000 0.847 265 S CB 1.926 65.026 63.200 -0.167 0.000 1.169 265 S HN -0.022 nan 8.310 nan 0.000 0.501 266 I N 0.498 121.078 120.570 0.017 0.000 2.647 266 I HA 0.550 4.720 4.170 0.001 0.000 0.295 266 I C -0.512 175.717 176.117 0.186 0.000 1.078 266 I CA -0.689 60.727 61.300 0.193 0.000 1.048 266 I CB 2.351 40.456 38.000 0.176 0.000 1.239 266 I HN 0.698 nan 8.210 nan 0.000 0.421 267 R N 6.696 127.350 120.500 0.257 0.000 2.480 267 R HA 0.604 4.945 4.340 0.001 0.000 0.306 267 R C -1.816 174.596 176.300 0.187 0.000 0.958 267 R CA -0.613 55.608 56.100 0.201 0.000 0.861 267 R CB 1.176 31.612 30.300 0.227 0.000 1.171 267 R HN 0.573 nan 8.270 nan 0.000 0.445 268 L N 5.442 126.753 121.223 0.147 0.000 2.264 268 L HA 0.503 4.843 4.340 0.001 0.000 0.287 268 L C 0.074 177.061 176.870 0.194 0.000 1.039 268 L CA -0.588 54.316 54.840 0.106 0.000 0.829 268 L CB 1.194 43.153 42.059 -0.167 0.000 1.211 268 L HN 0.493 nan 8.230 nan 0.000 0.427 269 R N 2.087 122.739 120.500 0.253 0.000 2.207 269 R HA 0.544 4.884 4.340 0.001 0.000 0.334 269 R C 0.400 176.897 176.300 0.327 0.000 1.013 269 R CA -0.237 56.002 56.100 0.233 0.000 0.858 269 R CB 1.681 32.075 30.300 0.156 0.000 1.094 269 R HN 0.755 nan 8.270 nan 0.000 0.457 270 G N 0.676 109.674 108.800 0.331 0.000 2.753 270 G HA2 0.099 4.059 3.960 0.001 0.000 0.285 270 G HA3 0.099 4.059 3.960 0.001 0.000 0.285 270 G C 0.076 174.951 174.900 -0.042 0.000 1.344 270 G CA -0.497 44.607 45.100 0.007 0.000 1.050 270 G HN 0.511 nan 8.290 nan 0.000 0.532 271 K N -1.500 118.825 120.400 -0.126 0.000 2.167 271 K HA -0.009 4.312 4.320 0.001 0.000 0.203 271 K C 1.691 178.234 176.600 -0.094 0.000 1.052 271 K CA 1.666 57.900 56.287 -0.088 0.000 0.956 271 K CB -0.035 32.408 32.500 -0.094 0.000 0.735 271 K HN 0.416 nan 8.250 nan 0.000 0.451 272 T N -0.945 113.550 114.554 -0.098 0.000 2.978 272 T HA 0.148 4.499 4.350 0.001 0.000 0.248 272 T C -0.540 173.894 174.700 -0.444 0.000 1.018 272 T CA 0.169 62.109 62.100 -0.267 0.000 1.026 272 T CB 0.166 68.854 68.868 -0.300 0.000 1.032 272 T HN 0.018 nan 8.240 nan 0.000 0.485 273 Y N 1.027 121.307 120.300 -0.033 0.000 2.477 273 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 273 Y C -0.304 175.457 175.900 -0.232 0.000 0.981 273 Y CA -1.340 56.647 58.100 -0.188 0.000 1.033 273 Y CB 1.690 39.998 38.460 -0.252 0.000 1.245 273 Y HN -0.067 nan 8.280 nan 0.000 0.455 274 E N 2.346 122.412 120.200 -0.223 0.000 2.224 274 E HA 0.412 4.762 4.350 0.001 0.000 0.265 274 E C -1.747 174.644 176.600 -0.349 0.000 0.878 274 E CA -0.817 55.479 56.400 -0.174 0.000 0.759 274 E CB 2.017 31.687 29.700 -0.049 0.000 1.164 274 E HN 0.509 nan 8.360 nan 0.000 0.414 275 Y N 0.950 121.258 120.300 0.013 0.000 2.509 275 Y HA 0.433 4.983 4.550 0.000 0.000 0.341 275 Y C 0.173 176.063 175.900 -0.017 0.000 1.038 275 Y CA -0.932 57.153 58.100 -0.026 0.000 1.089 275 Y CB 1.843 40.234 38.460 -0.115 0.000 1.241 275 Y HN 0.166 nan 8.280 nan 0.000 0.468 276 K N 2.139 122.627 120.400 0.147 0.000 2.345 276 K HA 0.590 4.911 4.320 0.001 0.000 0.255 276 K C -1.987 174.646 176.600 0.055 0.000 0.934 276 K CA -0.804 55.528 56.287 0.076 0.000 0.801 276 K CB 1.342 33.855 32.500 0.022 0.000 1.137 276 K HN 0.477 nan 8.250 nan 0.000 0.424 277 L N 3.716 124.959 121.223 0.034 0.000 2.362 277 L HA 0.312 4.653 4.340 0.001 0.000 0.275 277 L C -0.364 176.487 176.870 -0.032 0.000 0.998 277 L CA -0.563 54.284 54.840 0.011 0.000 0.820 277 L CB 1.804 43.879 42.059 0.028 0.000 1.270 277 L HN 0.570 nan 8.230 nan 0.000 0.415 278 Q N 2.239 122.019 119.800 -0.032 0.000 2.373 278 Q HA 0.116 4.456 4.340 0.001 0.000 0.255 278 Q C 0.819 176.822 176.000 0.005 0.000 0.980 278 Q CA -0.192 55.577 55.803 -0.055 0.000 0.882 278 Q CB 0.626 29.353 28.738 -0.018 0.000 1.249 278 Q HN 0.450 nan 8.270 nan 0.000 0.438 279 H N 1.580 120.673 119.070 0.038 0.000 2.353 279 H HA -0.085 4.471 4.556 0.001 0.000 0.300 279 H C 1.793 177.127 175.328 0.011 0.000 1.090 279 H CA 1.544 57.611 56.048 0.031 0.000 1.327 279 H CB 0.128 29.918 29.762 0.046 0.000 1.383 279 H HN 0.583 nan 8.280 nan 0.000 0.508 280 R N 1.017 121.598 120.500 0.135 0.000 2.204 280 R HA -0.205 4.135 4.340 0.001 0.000 0.253 280 R C 1.991 178.310 176.300 0.031 0.000 1.172 280 R CA 1.667 57.804 56.100 0.061 0.000 0.994 280 R CB 0.026 30.350 30.300 0.040 0.000 0.874 280 R HN 0.487 nan 8.270 nan 0.000 0.462 281 Q N -0.187 119.632 119.800 0.032 0.000 2.230 281 Q HA 0.002 4.343 4.340 0.001 0.000 0.202 281 Q C 0.293 176.287 176.000 -0.010 0.000 0.963 281 Q CA 0.514 56.318 55.803 0.002 0.000 0.866 281 Q CB 0.160 28.896 28.738 -0.003 0.000 0.931 281 Q HN 0.401 nan 8.270 nan 0.000 0.452 282 I N 2.458 123.038 120.570 0.017 0.000 2.483 282 I HA -0.074 4.096 4.170 0.001 0.000 0.291 282 I C 1.108 177.202 176.117 -0.038 0.000 1.112 282 I CA -0.094 61.201 61.300 -0.008 0.000 1.350 282 I CB 0.591 38.602 38.000 0.018 0.000 1.419 282 I HN 0.166 nan 8.210 nan 0.000 0.523 283 Q N 6.298 126.054 119.800 -0.073 0.000 2.204 283 Q HA 0.173 4.514 4.340 0.001 0.000 0.198 283 Q C 0.385 176.313 176.000 -0.120 0.000 0.946 283 Q CA 0.944 56.691 55.803 -0.093 0.000 0.859 283 Q CB 0.416 29.085 28.738 -0.114 0.000 0.946 283 Q HN 0.649 nan 8.270 nan 0.000 0.474 284 R N -0.169 120.249 120.500 -0.137 0.000 2.710 284 R HA 0.625 4.965 4.340 0.001 0.000 0.270 284 R C -0.833 175.389 176.300 -0.130 0.000 1.021 284 R CA -0.652 55.348 56.100 -0.167 0.000 0.889 284 R CB 1.434 31.552 30.300 -0.302 0.000 1.243 284 R HN -0.089 nan 8.270 nan 0.000 0.464 285 I N 1.608 122.099 120.570 -0.131 0.000 2.410 285 I HA 0.367 4.537 4.170 0.001 0.000 0.286 285 I C -0.595 175.435 176.117 -0.145 0.000 1.009 285 I CA -1.102 60.130 61.300 -0.112 0.000 1.111 285 I CB 2.140 40.087 38.000 -0.089 0.000 1.262 285 I HN 0.167 nan 8.210 nan 0.000 0.443 286 V N 4.261 124.064 119.914 -0.184 0.000 2.495 286 V HA 0.490 4.610 4.120 0.001 0.000 0.298 286 V C -0.073 175.902 176.094 -0.198 0.000 1.031 286 V CA -0.530 61.613 62.300 -0.261 0.000 0.871 286 V CB 1.823 33.322 31.823 -0.539 0.000 0.988 286 V HN 0.771 nan 8.190 nan 0.000 0.432 287 S N 5.891 121.502 115.700 -0.149 0.000 2.659 287 S HA 0.870 5.340 4.470 0.001 0.000 0.312 287 S C -1.139 173.383 174.600 -0.130 0.000 1.114 287 S CA -0.423 57.747 58.200 -0.050 0.000 1.063 287 S CB 0.344 63.610 63.200 0.111 0.000 0.996 287 S HN 0.569 nan 8.310 nan 0.000 0.478 288 L N 4.398 125.354 121.223 -0.445 0.000 2.465 288 L HA 0.650 4.991 4.340 0.001 0.000 0.257 288 L C -2.741 173.583 176.870 -0.910 0.000 0.988 288 L CA -2.424 52.102 54.840 -0.524 0.000 0.827 288 L CB 2.381 44.139 42.059 -0.502 0.000 1.397 288 L HN 0.381 nan 8.230 nan 0.000 0.410 289 P HA 0.163 nan 4.420 nan 0.000 0.280 289 P C -1.209 176.027 177.300 -0.107 0.000 1.244 289 P CA -0.496 62.461 63.100 -0.238 0.000 0.784 289 P CB 0.791 32.492 31.700 0.001 0.000 0.913 290 K N 2.394 122.742 120.400 -0.086 0.000 2.368 290 K HA 0.328 4.648 4.320 0.001 0.000 0.282 290 K C 0.320 176.864 176.600 -0.093 0.000 1.035 290 K CA -0.448 55.811 56.287 -0.047 0.000 0.973 290 K CB 0.220 32.723 32.500 0.005 0.000 0.957 290 K HN 0.467 nan 8.250 nan 0.000 0.474 291 A N 4.683 127.355 122.820 -0.246 0.000 3.004 291 A HA -0.008 4.313 4.320 0.001 0.000 0.254 291 A C 0.073 177.487 177.584 -0.284 0.000 1.857 291 A CA 0.269 52.069 52.037 -0.395 0.000 1.460 291 A CB -0.594 17.846 19.000 -0.934 0.000 0.963 291 A HN 0.857 nan 8.150 nan 0.000 0.624 292 D N -1.673 118.660 120.400 -0.112 0.000 2.514 292 D HA 0.042 4.683 4.640 0.001 0.000 0.225 292 D C 0.226 176.510 176.300 -0.027 0.000 1.159 292 D CA 0.459 54.437 54.000 -0.038 0.000 0.823 292 D CB -0.314 40.511 40.800 0.042 0.000 1.097 292 D HN 0.243 nan 8.370 nan 0.000 0.519 293 D N -0.455 119.926 120.400 -0.033 0.000 3.041 293 D HA -0.203 4.437 4.640 0.001 0.000 0.220 293 D C 0.736 177.016 176.300 -0.034 0.000 1.157 293 D CA 1.278 55.265 54.000 -0.023 0.000 0.876 293 D CB -1.337 39.450 40.800 -0.021 0.000 1.107 293 D HN 0.648 nan 8.370 nan 0.000 0.422 294 I N -3.648 116.883 120.570 -0.065 0.000 4.578 294 I HA 0.265 4.436 4.170 0.001 0.000 0.312 294 I C 0.114 176.091 176.117 -0.234 0.000 1.224 294 I CA -0.197 60.998 61.300 -0.175 0.000 1.318 294 I CB 0.489 38.323 38.000 -0.277 0.000 1.388 294 I HN -0.041 nan 8.210 nan 0.000 0.461 295 H N 0.493 119.595 119.070 0.053 0.000 2.499 295 H HA 0.550 5.107 4.556 0.001 0.000 0.340 295 H C -1.291 174.073 175.328 0.059 0.000 1.148 295 H CA -0.395 55.697 56.048 0.074 0.000 1.215 295 H CB 1.151 30.939 29.762 0.042 0.000 1.529 295 H HN 0.220 nan 8.280 nan 0.000 0.510 296 H N 1.179 120.317 119.070 0.113 0.000 2.529 296 H HA 0.493 5.049 4.556 0.001 0.000 0.348 296 H C -1.233 174.091 175.328 -0.007 0.000 1.152 296 H CA -0.680 55.324 56.048 -0.074 0.000 1.202 296 H CB 0.780 30.280 29.762 -0.436 0.000 1.562 296 H HN 0.388 nan 8.280 nan 0.000 0.515 297 L N 4.934 125.933 121.223 -0.374 0.000 2.346 297 L HA 0.411 4.751 4.340 0.001 0.000 0.276 297 L C -0.896 175.915 176.870 -0.100 0.000 1.006 297 L CA -0.716 54.018 54.840 -0.176 0.000 0.817 297 L CB 1.770 43.693 42.059 -0.227 0.000 1.272 297 L HN 0.405 nan 8.230 nan 0.000 0.421 298 L N 3.533 124.775 121.223 0.032 0.000 2.333 298 L HA 0.598 4.938 4.340 0.001 0.000 0.280 298 L C -0.875 175.951 176.870 -0.073 0.000 1.004 298 L CA -0.767 54.078 54.840 0.009 0.000 0.820 298 L CB 2.189 44.314 42.059 0.110 0.000 1.247 298 L HN 0.285 nan 8.230 nan 0.000 0.416 299 V N 5.226 125.094 119.914 -0.077 0.000 2.409 299 V HA 0.423 4.544 4.120 0.001 0.000 0.291 299 V C -0.110 175.989 176.094 0.008 0.000 1.020 299 V CA -0.482 61.807 62.300 -0.019 0.000 0.848 299 V CB 1.803 33.640 31.823 0.023 0.000 0.990 299 V HN 0.500 nan 8.190 nan 0.000 0.430 300 L N 4.387 125.643 121.223 0.055 0.000 2.280 300 L HA 0.769 5.110 4.340 0.001 0.000 0.287 300 L C 0.487 177.424 176.870 0.112 0.000 1.023 300 L CA -0.607 54.262 54.840 0.049 0.000 0.819 300 L CB 1.529 43.596 42.059 0.014 0.000 1.212 300 L HN 0.677 nan 8.230 nan 0.000 0.420 301 A N 5.855 128.710 122.820 0.058 0.000 2.302 301 A HA 0.648 4.969 4.320 0.001 0.000 0.295 301 A C -0.200 177.266 177.584 -0.196 0.000 1.235 301 A CA -0.311 51.636 52.037 -0.149 0.000 0.876 301 A CB 0.016 18.933 19.000 -0.139 0.000 1.133 301 A HN 0.543 nan 8.150 nan 0.000 0.533 302 I N 2.369 122.792 120.570 -0.245 0.000 2.406 302 I HA 0.502 4.672 4.170 0.001 0.000 0.290 302 I C -0.226 175.798 176.117 -0.154 0.000 0.999 302 I CA -0.318 60.894 61.300 -0.146 0.000 1.124 302 I CB 1.471 39.413 38.000 -0.096 0.000 1.289 302 I HN 0.552 nan 8.210 nan 0.000 0.441 303 E N 7.357 127.493 120.200 -0.105 0.000 2.274 303 E HA 0.420 4.771 4.350 0.001 0.000 0.269 303 E C -2.589 173.981 176.600 -0.050 0.000 0.891 303 E CA -1.642 54.707 56.400 -0.086 0.000 0.784 303 E CB 3.219 32.866 29.700 -0.089 0.000 1.225 303 E HN 0.262 nan 8.360 nan 0.000 0.412 304 P HA 0.147 nan 4.420 nan 0.000 0.270 304 P C -2.436 174.832 177.300 -0.054 0.000 1.223 304 P CA -1.001 62.072 63.100 -0.044 0.000 0.785 304 P CB -0.067 31.617 31.700 -0.027 0.000 0.923 305 P HA 0.162 nan 4.420 nan 0.000 0.282 305 P C -0.384 176.892 177.300 -0.040 0.000 1.286 305 P CA -0.262 62.798 63.100 -0.066 0.000 0.777 305 P CB 0.507 32.166 31.700 -0.069 0.000 1.184 306 L N -0.087 121.118 121.223 -0.029 0.000 2.289 306 L HA 0.458 4.799 4.340 0.001 0.000 0.285 306 L C 0.445 177.326 176.870 0.019 0.000 1.049 306 L CA -0.657 54.161 54.840 -0.036 0.000 0.804 306 L CB 0.680 42.650 42.059 -0.149 0.000 1.195 306 L HN 0.253 nan 8.230 nan 0.000 0.428 307 R N 3.942 124.467 120.500 0.043 0.000 2.460 307 R HA 0.362 4.703 4.340 0.001 0.000 0.303 307 R C -0.875 175.519 176.300 0.158 0.000 0.968 307 R CA -0.676 55.460 56.100 0.061 0.000 0.889 307 R CB 1.064 31.389 30.300 0.040 0.000 1.123 307 R HN 0.586 nan 8.270 nan 0.000 0.455 308 K N 3.660 124.135 120.400 0.125 0.000 2.606 308 K HA 0.234 4.554 4.320 0.001 0.000 0.196 308 K C 0.358 176.989 176.600 0.051 0.000 1.048 308 K CA 0.310 56.658 56.287 0.102 0.000 1.017 308 K CB 0.619 33.196 32.500 0.128 0.000 1.413 308 K HN 0.845 nan 8.250 nan 0.000 0.568 309 G N 2.971 111.839 108.800 0.113 0.000 4.230 309 G HA2 -0.495 3.465 3.960 0.001 0.000 0.340 309 G HA3 -0.495 3.465 3.960 0.001 0.000 0.340 309 G C 0.645 175.583 174.900 0.064 0.000 1.315 309 G CA 1.023 46.194 45.100 0.119 0.000 1.033 309 G HN 0.631 nan 8.290 nan 0.000 0.741 310 Q N -0.145 119.682 119.800 0.045 0.000 2.317 310 Q HA 0.517 4.858 4.340 0.001 0.000 0.220 310 Q C 1.175 177.155 176.000 -0.032 0.000 0.873 310 Q CA 1.255 57.066 55.803 0.014 0.000 0.936 310 Q CB 0.224 28.977 28.738 0.024 0.000 1.105 310 Q HN 0.715 nan 8.270 nan 0.000 0.520 311 T N -0.499 114.013 114.554 -0.069 0.000 2.940 311 T HA 0.630 4.980 4.350 0.001 0.000 0.288 311 T C -0.995 173.519 174.700 -0.309 0.000 1.045 311 T CA -0.463 61.519 62.100 -0.197 0.000 1.018 311 T CB 1.665 70.386 68.868 -0.245 0.000 1.151 311 T HN 0.051 nan 8.240 nan 0.000 0.529 312 T N 2.511 116.780 114.554 -0.474 0.000 2.881 312 T HA 0.587 4.938 4.350 0.001 0.000 0.290 312 T C -1.781 172.611 174.700 -0.513 0.000 1.000 312 T CA -0.260 61.616 62.100 -0.374 0.000 0.978 312 T CB 0.405 69.169 68.868 -0.174 0.000 0.997 312 T HN 0.493 nan 8.240 nan 0.000 0.443 313 Y N 4.659 124.921 120.300 -0.064 0.000 2.555 313 Y HA 0.303 4.854 4.550 0.001 0.000 0.326 313 Y C -1.666 174.186 175.900 -0.080 0.000 0.984 313 Y CA -2.342 55.729 58.100 -0.049 0.000 1.298 313 Y CB 1.436 39.846 38.460 -0.084 0.000 1.094 313 Y HN 0.455 nan 8.280 nan 0.000 0.500 314 P HA -0.078 nan 4.420 nan 0.000 0.226 314 P C -0.428 176.596 177.300 -0.460 0.000 1.153 314 P CA 1.113 64.076 63.100 -0.227 0.000 0.777 314 P CB 0.322 31.866 31.700 -0.260 0.000 0.794 315 F N -0.257 119.758 119.950 0.108 0.000 2.536 315 F HA 0.359 4.887 4.527 0.001 0.000 0.322 315 F C 0.307 176.142 175.800 0.057 0.000 1.144 315 F CA -1.124 56.929 58.000 0.088 0.000 0.924 315 F CB 1.689 40.766 39.000 0.128 0.000 1.181 315 F HN -0.383 nan 8.300 nan 0.000 0.438 316 L N 4.398 125.733 121.223 0.187 0.000 2.312 316 L HA 0.688 5.028 4.340 0.001 0.000 0.281 316 L C -0.682 176.218 176.870 0.050 0.000 1.070 316 L CA -1.007 53.896 54.840 0.105 0.000 0.805 316 L CB 1.273 43.404 42.059 0.119 0.000 1.174 316 L HN 0.275 nan 8.230 nan 0.000 0.434 317 V N 4.417 124.311 119.914 -0.033 0.000 2.407 317 V HA 0.412 4.533 4.120 0.001 0.000 0.291 317 V C -0.295 175.555 176.094 -0.408 0.000 1.018 317 V CA -0.508 61.696 62.300 -0.160 0.000 0.842 317 V CB 1.726 33.483 31.823 -0.110 0.000 0.996 317 V HN 0.401 nan 8.190 nan 0.000 0.426 318 L N 4.207 125.113 121.223 -0.529 0.000 2.325 318 L HA 0.637 4.977 4.340 0.001 0.000 0.278 318 L C -0.083 176.360 176.870 -0.711 0.000 1.023 318 L CA -0.082 54.259 54.840 -0.831 0.000 0.811 318 L CB 1.465 43.007 42.059 -0.862 0.000 1.249 318 L HN 0.650 nan 8.230 nan 0.000 0.431 319 Q N 1.454 120.709 119.800 -0.909 0.000 2.342 319 Q HA 0.750 5.091 4.340 0.001 0.000 0.267 319 Q C -1.811 173.764 176.000 -0.709 0.000 1.038 319 Q CA -0.519 54.915 55.803 -0.615 0.000 0.832 319 Q CB 1.848 30.232 28.738 -0.591 0.000 1.323 319 Q HN 0.495 nan 8.270 nan 0.000 0.448 320 F N 0.265 120.273 119.950 0.096 0.000 2.613 320 F HA 0.253 4.780 4.527 -0.001 0.000 0.310 320 F C -0.330 175.644 175.800 0.289 0.000 1.085 320 F CA -1.019 57.097 58.000 0.192 0.000 0.945 320 F CB 1.728 40.826 39.000 0.164 0.000 1.298 320 F HN 0.409 nan 8.300 nan 0.000 0.455 321 Q N 2.043 122.112 119.800 0.448 0.000 2.286 321 Q HA 0.047 4.388 4.340 0.001 0.000 0.290 321 Q C 1.349 177.493 176.000 0.239 0.000 1.049 321 Q CA 0.455 56.411 55.803 0.254 0.000 0.923 321 Q CB 0.903 29.748 28.738 0.178 0.000 1.183 321 Q HN 0.620 nan 8.270 nan 0.000 0.383 322 K N 2.545 123.033 120.400 0.146 0.000 2.127 322 K HA -0.263 4.057 4.320 0.001 0.000 0.212 322 K C -0.061 176.619 176.600 0.133 0.000 1.050 322 K CA 2.181 58.553 56.287 0.142 0.000 0.929 322 K CB 0.214 32.752 32.500 0.065 0.000 0.715 322 K HN 0.693 nan 8.250 nan 0.000 0.457 323 D N -0.057 120.399 120.400 0.093 0.000 2.431 323 D HA -0.018 4.622 4.640 0.001 0.000 0.213 323 D C -0.399 175.934 176.300 0.054 0.000 1.130 323 D CA 0.074 54.108 54.000 0.056 0.000 0.834 323 D CB 0.259 41.079 40.800 0.033 0.000 0.985 323 D HN 0.496 nan 8.370 nan 0.000 0.504 324 E N 1.505 121.762 120.200 0.094 0.000 2.290 324 E HA 0.245 4.596 4.350 0.001 0.000 0.277 324 E C -0.427 176.200 176.600 0.045 0.000 1.035 324 E CA -0.136 56.320 56.400 0.092 0.000 0.873 324 E CB 1.035 30.832 29.700 0.162 0.000 1.029 324 E HN -0.003 nan 8.360 nan 0.000 0.419 325 E N 2.240 122.458 120.200 0.030 0.000 2.212 325 E HA 0.330 4.681 4.350 0.001 0.000 0.270 325 E C -0.622 175.993 176.600 0.024 0.000 0.956 325 E CA -0.971 55.429 56.400 0.000 0.000 0.825 325 E CB 1.991 31.685 29.700 -0.010 0.000 1.167 325 E HN 0.716 nan 8.360 nan 0.000 0.400 326 T N -0.954 113.611 114.554 0.019 0.000 2.908 326 T HA 0.330 4.680 4.350 0.001 0.000 0.290 326 T C -0.792 173.912 174.700 0.008 0.000 1.034 326 T CA -0.925 61.189 62.100 0.024 0.000 1.010 326 T CB 1.790 70.687 68.868 0.048 0.000 1.068 326 T HN 0.473 nan 8.240 nan 0.000 0.481 327 E N 2.574 122.769 120.200 -0.008 0.000 2.185 327 E HA 0.580 4.930 4.350 0.001 0.000 0.261 327 E C -1.852 174.731 176.600 -0.029 0.000 0.879 327 E CA -0.892 55.505 56.400 -0.005 0.000 0.756 327 E CB 1.880 31.573 29.700 -0.011 0.000 1.152 327 E HN 0.553 nan 8.360 nan 0.000 0.416 328 V N 3.994 123.903 119.914 -0.009 0.000 2.932 328 V HA 0.292 4.413 4.120 0.001 0.000 0.307 328 V C -1.420 174.675 176.094 0.003 0.000 1.147 328 V CA -0.572 61.697 62.300 -0.052 0.000 0.951 328 V CB 2.324 34.035 31.823 -0.186 0.000 1.031 328 V HN 0.766 nan 8.190 nan 0.000 0.426 329 Q N 5.331 125.109 119.800 -0.036 0.000 2.331 329 Q HA 0.521 4.861 4.340 0.001 0.000 0.257 329 Q C -0.753 175.225 176.000 -0.038 0.000 0.957 329 Q CA -0.429 55.352 55.803 -0.036 0.000 0.923 329 Q CB 1.662 30.366 28.738 -0.056 0.000 1.212 329 Q HN 0.633 nan 8.270 nan 0.000 0.443 330 L N 2.872 124.091 121.223 -0.006 0.000 2.513 330 L HA 0.006 4.347 4.340 0.001 0.000 0.272 330 L C 0.636 177.478 176.870 -0.046 0.000 1.187 330 L CA -0.191 54.641 54.840 -0.014 0.000 0.895 330 L CB -0.149 41.934 42.059 0.040 0.000 1.147 330 L HN 0.592 nan 8.230 nan 0.000 0.483 331 N N 5.753 124.421 118.700 -0.053 0.000 2.549 331 N HA 0.347 5.087 4.740 0.001 0.000 0.267 331 N C -1.222 174.275 175.510 -0.022 0.000 1.182 331 N CA 0.179 53.205 53.050 -0.041 0.000 1.019 331 N CB -0.054 38.407 38.487 -0.044 0.000 1.380 331 N HN 0.486 nan 8.380 nan 0.000 0.505 332 L N 1.025 122.243 121.223 -0.009 0.000 2.455 332 L HA 0.365 4.706 4.340 0.001 0.000 0.264 332 L C 0.206 177.109 176.870 0.054 0.000 0.968 332 L CA -0.900 53.959 54.840 0.031 0.000 0.827 332 L CB 2.226 44.315 42.059 0.049 0.000 1.317 332 L HN 0.340 nan 8.230 nan 0.000 0.407 333 E N 1.380 121.633 120.200 0.088 0.000 2.404 333 E HA -0.013 4.337 4.350 0.001 0.000 0.261 333 E C -0.276 176.402 176.600 0.130 0.000 1.074 333 E CA -0.140 56.313 56.400 0.089 0.000 0.917 333 E CB 1.206 30.959 29.700 0.088 0.000 0.965 333 E HN 0.548 nan 8.360 nan 0.000 0.433 334 D N 2.043 122.504 120.400 0.102 0.000 2.097 334 D HA -0.179 4.461 4.640 0.001 0.000 0.197 334 D C 1.710 178.110 176.300 0.167 0.000 0.984 334 D CA 1.330 55.406 54.000 0.126 0.000 0.826 334 D CB 0.103 40.947 40.800 0.073 0.000 0.973 334 D HN 0.612 nan 8.370 nan 0.000 0.460 335 E N 1.180 121.450 120.200 0.116 0.000 2.072 335 E HA -0.210 4.141 4.350 0.001 0.000 0.191 335 E C 1.646 178.312 176.600 0.109 0.000 0.985 335 E CA 1.437 57.894 56.400 0.095 0.000 0.801 335 E CB -0.030 29.707 29.700 0.062 0.000 0.750 335 E HN -0.037 nan 8.360 nan 0.000 0.452 336 D N -0.585 119.901 120.400 0.142 0.000 2.133 336 D HA -0.252 4.388 4.640 0.001 0.000 0.195 336 D C 1.765 178.232 176.300 0.278 0.000 0.997 336 D CA 1.461 55.571 54.000 0.184 0.000 0.840 336 D CB -0.366 40.561 40.800 0.210 0.000 0.947 336 D HN 0.417 nan 8.370 nan 0.000 0.452 337 Y N 0.837 121.255 120.300 0.198 0.000 2.145 337 Y HA -0.135 4.416 4.550 0.001 0.000 0.286 337 Y C 2.227 178.209 175.900 0.137 0.000 1.145 337 Y CA 2.122 60.365 58.100 0.238 0.000 1.148 337 Y CB -0.368 38.181 38.460 0.147 0.000 0.981 337 Y HN -0.043 nan 8.280 nan 0.000 0.507 338 E N 0.095 120.340 120.200 0.075 0.000 2.106 338 E HA -0.188 4.163 4.350 0.001 0.000 0.192 338 E C 2.107 178.645 176.600 -0.103 0.000 0.984 338 E CA 1.253 57.627 56.400 -0.043 0.000 0.806 338 E CB -0.221 29.517 29.700 0.064 0.000 0.750 338 E HN 0.342 nan 8.360 nan 0.000 0.458 339 E N 0.346 120.507 120.200 -0.064 0.000 2.077 339 E HA -0.131 4.220 4.350 0.001 0.000 0.193 339 E C 0.954 177.441 176.600 -0.188 0.000 0.989 339 E CA 1.503 57.847 56.400 -0.094 0.000 0.800 339 E CB -0.036 29.630 29.700 -0.057 0.000 0.746 339 E HN 0.397 nan 8.360 nan 0.000 0.452 340 N N -3.077 115.444 118.700 -0.299 0.000 2.200 340 N HA 0.058 4.798 4.740 0.001 0.000 0.233 340 N C 0.389 175.434 175.510 -0.774 0.000 1.236 340 N CA 0.006 52.723 53.050 -0.555 0.000 0.845 340 N CB 0.693 38.755 38.487 -0.708 0.000 1.257 340 N HN 0.003 nan 8.380 nan 0.000 0.472 341 Y N 1.180 121.334 120.300 -0.244 0.000 2.426 341 Y HA 0.218 4.769 4.550 0.001 0.000 0.249 341 Y C 1.875 177.469 175.900 -0.511 0.000 1.103 341 Y CA -0.145 57.801 58.100 -0.258 0.000 1.256 341 Y CB 0.226 38.662 38.460 -0.041 0.000 1.208 341 Y HN -0.055 nan 8.280 nan 0.000 0.519 342 K N 0.242 120.170 120.400 -0.787 0.000 2.218 342 K HA -0.197 4.124 4.320 0.001 0.000 0.205 342 K C 0.499 176.984 176.600 -0.191 0.000 1.046 342 K CA 2.172 58.002 56.287 -0.762 0.000 0.933 342 K CB -0.159 32.034 32.500 -0.512 0.000 0.728 342 K HN 0.095 nan 8.250 nan 0.000 0.454 343 D N 1.176 121.490 120.400 -0.144 0.000 2.347 343 D HA -0.050 4.590 4.640 0.001 0.000 0.215 343 D C 1.221 177.526 176.300 0.008 0.000 0.976 343 D CA 1.013 54.982 54.000 -0.052 0.000 0.884 343 D CB 0.397 41.155 40.800 -0.071 0.000 0.915 343 D HN 0.658 nan 8.370 nan 0.000 0.526 344 K N -1.384 119.047 120.400 0.052 0.000 2.590 344 K HA 0.175 4.496 4.320 0.001 0.000 0.218 344 K C 0.450 177.157 176.600 0.178 0.000 1.536 344 K CA -0.105 56.225 56.287 0.072 0.000 1.013 344 K CB 1.006 33.526 32.500 0.033 0.000 1.265 344 K HN -0.049 nan 8.250 nan 0.000 0.603 345 L N 2.003 123.423 121.223 0.327 0.000 2.323 345 L HA 0.516 4.856 4.340 0.001 0.000 0.265 345 L C -0.683 176.499 176.870 0.520 0.000 1.012 345 L CA -1.205 53.937 54.840 0.502 0.000 0.820 345 L CB 2.168 44.486 42.059 0.432 0.000 1.334 345 L HN -0.038 nan 8.230 nan 0.000 0.427 346 K N 0.916 121.485 120.400 0.282 0.000 2.123 346 K HA 0.342 4.663 4.320 0.001 0.000 0.259 346 K C 0.098 176.557 176.600 -0.235 0.000 0.960 346 K CA -0.730 55.450 56.287 -0.178 0.000 0.872 346 K CB 2.228 34.201 32.500 -0.878 0.000 1.079 346 K HN 0.425 nan 8.250 nan 0.000 0.440 347 K N 0.613 120.771 120.400 -0.403 0.000 2.211 347 K HA -0.080 4.240 4.320 0.001 0.000 0.203 347 K C 0.572 177.030 176.600 -0.237 0.000 1.050 347 K CA 1.138 57.187 56.287 -0.397 0.000 0.945 347 K CB 0.293 32.479 32.500 -0.523 0.000 0.732 347 K HN 0.331 nan 8.250 nan 0.000 0.451 348 Q N -0.260 119.352 119.800 -0.312 0.000 2.263 348 Q HA 0.242 4.582 4.340 0.001 0.000 0.266 348 Q C -1.798 174.016 176.000 -0.308 0.000 1.002 348 Q CA -0.443 55.239 55.803 -0.202 0.000 0.790 348 Q CB 1.539 30.178 28.738 -0.163 0.000 1.272 348 Q HN 0.031 nan 8.270 nan 0.000 0.435 349 Y N 0.937 121.185 120.300 -0.087 0.000 2.549 349 Y HA 0.498 5.048 4.550 0.000 0.000 0.339 349 Y C 0.164 176.018 175.900 -0.078 0.000 1.053 349 Y CA -0.642 57.405 58.100 -0.088 0.000 1.105 349 Y CB 1.853 40.273 38.460 -0.067 0.000 1.258 349 Y HN 0.403 nan 8.280 nan 0.000 0.478 350 D N 1.282 121.737 120.400 0.093 0.000 2.362 350 D HA 0.544 5.184 4.640 0.001 0.000 0.228 350 D C -1.497 174.804 176.300 0.002 0.000 1.326 350 D CA 0.112 54.128 54.000 0.027 0.000 0.927 350 D CB 0.558 41.353 40.800 -0.009 0.000 1.501 350 D HN 0.760 nan 8.370 nan 0.000 0.519 351 A N 2.259 125.073 122.820 -0.009 0.000 2.536 351 A HA 0.551 4.871 4.320 0.001 0.000 0.293 351 A C -0.850 176.670 177.584 -0.107 0.000 1.119 351 A CA -0.847 51.152 52.037 -0.062 0.000 0.654 351 A CB 0.838 19.794 19.000 -0.073 0.000 1.291 351 A HN 0.171 nan 8.150 nan 0.000 0.439 352 K N 0.606 120.894 120.400 -0.188 0.000 2.550 352 K HA 0.116 4.437 4.320 0.001 0.000 0.280 352 K C 0.967 177.379 176.600 -0.314 0.000 0.987 352 K CA 0.814 56.941 56.287 -0.266 0.000 1.048 352 K CB 0.195 32.419 32.500 -0.460 0.000 0.879 352 K HN 0.647 nan 8.250 nan 0.000 0.491 353 T N 2.001 116.425 114.554 -0.217 0.000 2.653 353 T HA -0.245 4.106 4.350 0.001 0.000 0.268 353 T C 1.665 176.036 174.700 -0.547 0.000 1.035 353 T CA 2.214 64.173 62.100 -0.235 0.000 1.154 353 T CB -0.516 68.281 68.868 -0.118 0.000 0.862 353 T HN 0.824 nan 8.240 nan 0.000 0.441 354 H N 0.501 119.107 119.070 -0.772 0.000 2.456 354 H HA 0.113 4.669 4.556 0.000 0.000 0.296 354 H C 2.010 177.061 175.328 -0.461 0.000 1.079 354 H CA 1.182 56.719 56.048 -0.852 0.000 1.322 354 H CB -0.675 28.680 29.762 -0.678 0.000 1.388 354 H HN 0.369 nan 8.280 nan 0.000 0.538 355 I N 0.351 120.522 120.570 -0.665 0.000 2.333 355 I HA -0.163 4.007 4.170 0.001 0.000 0.246 355 I C 2.056 178.035 176.117 -0.230 0.000 1.106 355 I CA 0.624 61.686 61.300 -0.397 0.000 1.411 355 I CB -0.047 37.697 38.000 -0.427 0.000 1.082 355 I HN 0.205 nan 8.210 nan 0.000 0.420 356 V N 0.994 120.756 119.914 -0.255 0.000 2.255 356 V HA -0.305 3.815 4.120 0.001 0.000 0.247 356 V C 2.458 178.368 176.094 -0.306 0.000 1.051 356 V CA 1.859 64.002 62.300 -0.262 0.000 1.018 356 V CB -0.683 31.069 31.823 -0.117 0.000 0.641 356 V HN 0.356 nan 8.190 nan 0.000 0.445 357 L N 0.335 121.275 121.223 -0.471 0.000 2.012 357 L HA -0.155 4.186 4.340 0.001 0.000 0.210 357 L C 2.550 179.224 176.870 -0.326 0.000 1.073 357 L CA 2.276 56.718 54.840 -0.665 0.000 0.748 357 L CB -0.874 40.666 42.059 -0.865 0.000 0.891 357 L HN 0.310 nan 8.230 nan 0.000 0.431 358 S N -1.078 114.489 115.700 -0.221 0.000 2.359 358 S HA -0.300 4.170 4.470 0.001 0.000 0.223 358 S C 2.016 176.573 174.600 -0.072 0.000 1.039 358 S CA 1.574 59.707 58.200 -0.111 0.000 1.042 358 S CB -0.755 62.414 63.200 -0.052 0.000 0.915 358 S HN 0.677 nan 8.310 nan 0.000 0.439 359 H N 0.697 119.690 119.070 -0.128 0.000 2.353 359 H HA -0.012 4.545 4.556 0.001 0.000 0.300 359 H C 2.089 177.391 175.328 -0.042 0.000 1.090 359 H CA 1.632 57.653 56.048 -0.045 0.000 1.327 359 H CB -0.234 29.550 29.762 0.037 0.000 1.383 359 H HN 0.232 nan 8.280 nan 0.000 0.508 360 V N 1.282 121.192 119.914 -0.007 0.000 2.379 360 V HA -0.224 3.897 4.120 0.001 0.000 0.245 360 V C 3.007 179.057 176.094 -0.075 0.000 1.044 360 V CA 1.172 63.466 62.300 -0.011 0.000 1.036 360 V CB -0.540 31.271 31.823 -0.019 0.000 0.664 360 V HN 0.308 nan 8.190 nan 0.000 0.453 361 L N 0.617 121.773 121.223 -0.111 0.000 1.994 361 L HA -0.213 4.127 4.340 0.001 0.000 0.208 361 L C 2.713 179.496 176.870 -0.144 0.000 1.071 361 L CA 2.337 57.102 54.840 -0.124 0.000 0.745 361 L CB -0.768 41.225 42.059 -0.109 0.000 0.892 361 L HN 0.445 nan 8.230 nan 0.000 0.431 362 K N 0.339 120.655 120.400 -0.139 0.000 2.280 362 K HA -0.111 4.209 4.320 0.001 0.000 0.202 362 K C 1.869 178.380 176.600 -0.148 0.000 1.047 362 K CA 1.411 57.614 56.287 -0.140 0.000 0.942 362 K CB -0.422 31.996 32.500 -0.137 0.000 0.739 362 K HN 0.270 nan 8.250 nan 0.000 0.457 363 G N 1.813 110.517 108.800 -0.161 0.000 2.404 363 G HA2 -0.145 3.816 3.960 0.001 0.000 0.215 363 G HA3 -0.145 3.816 3.960 0.001 0.000 0.215 363 G C 1.446 176.320 174.900 -0.043 0.000 1.174 363 G CA 0.671 45.710 45.100 -0.101 0.000 0.780 363 G HN 0.252 nan 8.290 nan 0.000 0.537 364 L N 0.838 121.996 121.223 -0.108 0.000 2.554 364 L HA 0.183 4.523 4.340 0.001 0.000 0.225 364 L C 2.528 179.244 176.870 -0.257 0.000 1.104 364 L CA 1.104 55.854 54.840 -0.150 0.000 0.866 364 L CB 0.332 42.213 42.059 -0.298 0.000 1.047 364 L HN 0.319 nan 8.230 nan 0.000 0.468 365 T N -6.248 108.171 114.554 -0.225 0.000 3.040 365 T HA 0.062 4.412 4.350 0.001 0.000 0.250 365 T C 0.636 175.290 174.700 -0.078 0.000 1.058 365 T CA -0.089 61.921 62.100 -0.150 0.000 0.988 365 T CB 0.012 68.803 68.868 -0.128 0.000 0.993 365 T HN 0.079 nan 8.240 nan 0.000 0.519 366 D N 1.268 121.623 120.400 -0.074 0.000 2.955 366 D HA -0.125 4.516 4.640 0.001 0.000 0.226 366 D C -0.077 176.190 176.300 -0.055 0.000 1.178 366 D CA 0.683 54.650 54.000 -0.055 0.000 0.808 366 D CB -0.529 40.249 40.800 -0.036 0.000 1.099 366 D HN 0.466 nan 8.370 nan 0.000 0.421 367 R N 0.106 120.566 120.500 -0.067 0.000 2.532 367 R HA 0.501 4.842 4.340 0.001 0.000 0.272 367 R C 0.983 177.243 176.300 -0.067 0.000 1.032 367 R CA -0.469 55.592 56.100 -0.065 0.000 1.089 367 R CB 0.781 31.037 30.300 -0.073 0.000 1.098 367 R HN 0.097 nan 8.270 nan 0.000 0.526 368 R N 0.132 120.597 120.500 -0.059 0.000 2.500 368 R HA 0.287 4.628 4.340 0.001 0.000 0.275 368 R C -0.351 175.912 176.300 -0.061 0.000 1.051 368 R CA -0.626 55.442 56.100 -0.053 0.000 1.088 368 R CB 0.974 31.250 30.300 -0.039 0.000 1.063 368 R HN 0.218 nan 8.270 nan 0.000 0.511 369 V N 5.018 124.901 119.914 -0.052 0.000 2.353 369 V HA 0.166 4.287 4.120 0.001 0.000 0.264 369 V C 0.610 176.675 176.094 -0.048 0.000 1.049 369 V CA -0.339 61.930 62.300 -0.053 0.000 0.896 369 V CB 0.380 32.183 31.823 -0.034 0.000 1.025 369 V HN 0.570 nan 8.190 nan 0.000 0.475 370 I N 6.204 126.731 120.570 -0.071 0.000 2.618 370 I HA 0.297 4.467 4.170 0.001 0.000 0.284 370 I C 0.112 176.183 176.117 -0.077 0.000 1.146 370 I CA 0.464 61.722 61.300 -0.069 0.000 1.425 370 I CB 0.731 38.683 38.000 -0.081 0.000 1.383 370 I HN 0.585 nan 8.210 nan 0.000 0.562 371 V N 4.637 124.525 119.914 -0.044 0.000 3.077 371 V HA 0.556 4.676 4.120 0.001 0.000 0.299 371 V C -2.652 173.443 176.094 0.001 0.000 1.276 371 V CA -1.815 60.468 62.300 -0.027 0.000 0.993 371 V CB 1.588 33.421 31.823 0.016 0.000 1.076 371 V HN 0.627 nan 8.190 nan 0.000 0.434 372 P HA 0.279 nan 4.420 nan 0.000 0.262 372 P C 0.417 177.752 177.300 0.057 0.000 1.182 372 P CA 0.943 64.076 63.100 0.054 0.000 0.761 372 P CB 0.931 32.685 31.700 0.090 0.000 0.795 373 G N 2.489 111.334 108.800 0.075 0.000 3.329 373 G HA2 0.061 4.022 3.960 0.001 0.000 0.180 373 G HA3 0.061 4.022 3.960 0.001 0.000 0.180 373 G C 0.701 175.645 174.900 0.073 0.000 1.640 373 G CA -0.035 45.117 45.100 0.086 0.000 1.018 373 G HN 0.623 nan 8.290 nan 0.000 0.581 374 E N -0.851 119.424 120.200 0.125 0.000 2.442 374 E HA 0.014 4.365 4.350 0.001 0.000 0.195 374 E C 0.058 176.638 176.600 -0.033 0.000 1.030 374 E CA -0.518 55.939 56.400 0.095 0.000 0.869 374 E CB -0.136 29.675 29.700 0.185 0.000 0.857 374 E HN 0.322 nan 8.360 nan 0.000 0.505 375 Y N 2.304 122.347 120.300 -0.429 0.000 2.597 375 Y HA 0.189 4.739 4.550 0.001 0.000 0.336 375 Y C -0.625 175.069 175.900 -0.343 0.000 1.216 375 Y CA 0.046 57.662 58.100 -0.806 0.000 1.463 375 Y CB 0.684 38.291 38.460 -1.423 0.000 1.303 375 Y HN -0.209 nan 8.280 nan 0.000 0.576 376 K N 3.918 123.628 120.400 -1.150 0.000 2.619 376 K HA 0.250 4.571 4.320 0.001 0.000 0.251 376 K C -0.779 175.239 176.600 -0.970 0.000 0.987 376 K CA -0.367 55.394 56.287 -0.876 0.000 0.844 376 K CB 1.275 33.542 32.500 -0.389 0.000 1.237 376 K HN 0.761 nan 8.250 nan 0.000 0.447 377 S N 1.790 116.975 115.700 -0.859 0.000 2.612 377 S HA 0.071 4.542 4.470 0.001 0.000 0.253 377 S C 1.352 175.807 174.600 -0.243 0.000 1.346 377 S CA -0.049 57.922 58.200 -0.381 0.000 0.976 377 S CB 0.645 63.803 63.200 -0.071 0.000 0.949 377 S HN 0.656 nan 8.310 nan 0.000 0.584 378 K N -0.222 120.069 120.400 -0.183 0.000 2.074 378 K HA -0.156 4.164 4.320 0.001 0.000 0.209 378 K C 0.473 176.717 176.600 -0.595 0.000 1.048 378 K CA 1.686 57.729 56.287 -0.407 0.000 0.926 378 K CB -0.326 31.863 32.500 -0.518 0.000 0.713 378 K HN 0.807 nan 8.250 nan 0.000 0.444 379 Y N 0.554 120.834 120.300 -0.035 0.000 2.708 379 Y HA 0.181 4.731 4.550 0.001 0.000 0.287 379 Y C -0.743 175.126 175.900 -0.052 0.000 1.145 379 Y CA -0.578 57.504 58.100 -0.032 0.000 1.249 379 Y CB 0.296 38.749 38.460 -0.011 0.000 1.152 379 Y HN 0.141 nan 8.280 nan 0.000 0.532 380 D N 0.727 121.105 120.400 -0.037 0.000 2.718 380 D HA -0.155 4.486 4.640 0.001 0.000 0.242 380 D C -0.459 175.806 176.300 -0.059 0.000 1.123 380 D CA 0.673 54.626 54.000 -0.079 0.000 0.690 380 D CB -0.462 40.308 40.800 -0.050 0.000 1.059 380 D HN 0.241 nan 8.370 nan 0.000 0.429 381 Q N -0.969 118.786 119.800 -0.074 0.000 2.333 381 Q HA 0.479 4.819 4.340 0.001 0.000 0.266 381 Q C 1.030 176.979 176.000 -0.085 0.000 1.053 381 Q CA -0.596 55.172 55.803 -0.058 0.000 0.890 381 Q CB 0.998 29.720 28.738 -0.027 0.000 1.337 381 Q HN 0.307 nan 8.270 nan 0.000 0.474 382 C N 0.039 119.332 119.300 -0.013 0.000 2.576 382 C HA 0.559 5.020 4.460 0.001 0.000 0.267 382 C C 0.816 175.896 174.990 0.149 0.000 1.364 382 C CA -0.076 59.005 59.018 0.106 0.000 1.723 382 C CB -0.938 26.938 27.740 0.228 0.000 1.778 382 C HN 0.576 nan 8.230 nan 0.000 0.572 383 A N 0.305 123.127 122.820 0.004 0.000 2.547 383 A HA 0.720 5.041 4.320 0.001 0.000 0.297 383 A C -0.870 176.729 177.584 0.024 0.000 1.056 383 A CA -0.295 51.597 52.037 -0.241 0.000 0.688 383 A CB 1.049 19.559 19.000 -0.818 0.000 1.282 383 A HN 0.591 nan 8.150 nan 0.000 0.400 384 V N -0.088 119.849 119.914 0.038 0.000 2.823 384 V HA 0.885 5.006 4.120 0.001 0.000 0.312 384 V C 0.173 176.236 176.094 -0.053 0.000 1.072 384 V CA -0.329 62.014 62.300 0.073 0.000 0.937 384 V CB 1.393 33.256 31.823 0.067 0.000 1.013 384 V HN 1.448 nan 8.190 nan 0.000 0.430 385 S N 2.499 118.080 115.700 -0.198 0.000 2.545 385 S HA 0.772 5.242 4.470 0.001 0.000 0.275 385 S C 0.151 174.592 174.600 -0.266 0.000 1.299 385 S CA 0.089 57.953 58.200 -0.560 0.000 1.048 385 S CB 0.386 63.235 63.200 -0.585 0.000 0.938 385 S HN 2.119 nan 8.310 nan 0.000 0.496 386 C N 0.486 119.677 119.300 -0.181 0.000 3.213 386 C HA 0.934 5.395 4.460 0.001 0.000 0.378 386 C C -0.622 174.431 174.990 0.104 0.000 2.095 386 C CA -0.472 58.526 59.018 -0.033 0.000 1.161 386 C CB 0.787 28.535 27.740 0.013 0.000 2.466 386 C HN 1.118 nan 8.230 nan 0.000 0.426 387 S N -0.133 115.644 115.700 0.128 0.000 2.536 387 S HA 0.742 5.212 4.470 0.001 0.000 0.287 387 S C -1.235 173.405 174.600 0.067 0.000 1.101 387 S CA -0.273 58.005 58.200 0.131 0.000 0.950 387 S CB 1.532 64.746 63.200 0.022 0.000 1.056 387 S HN 1.372 nan 8.310 nan 0.000 0.481 388 F N 2.755 122.550 119.950 -0.258 0.000 2.444 388 F HA 0.664 5.191 4.527 0.000 0.000 0.342 388 F C 0.470 176.125 175.800 -0.242 0.000 1.121 388 F CA -0.413 57.315 58.000 -0.454 0.000 0.997 388 F CB 0.753 39.241 39.000 -0.852 0.000 1.130 388 F HN 0.839 nan 8.300 nan 0.000 0.454 389 K N 2.684 122.578 120.400 -0.844 0.000 2.020 389 K HA -0.303 4.018 4.320 0.001 0.000 0.142 389 K C 0.800 177.227 176.600 -0.288 0.000 1.458 389 K CA 2.366 58.303 56.287 -0.583 0.000 0.544 389 K CB -1.490 30.598 32.500 -0.688 0.000 0.566 389 K HN 0.798 nan 8.250 nan 0.000 0.927 390 A N 0.742 123.434 122.820 -0.214 0.000 2.251 390 A HA 0.104 4.425 4.320 0.001 0.000 0.209 390 A C -0.164 177.388 177.584 -0.054 0.000 1.187 390 A CA 0.431 52.401 52.037 -0.112 0.000 0.823 390 A CB -0.516 18.429 19.000 -0.092 0.000 0.846 390 A HN 0.392 nan 8.150 nan 0.000 0.486 391 N N 2.236 120.918 118.700 -0.031 0.000 2.422 391 N HA 0.170 4.910 4.740 0.001 0.000 0.266 391 N C -0.930 174.679 175.510 0.165 0.000 1.007 391 N CA -0.256 52.837 53.050 0.071 0.000 0.941 391 N CB 0.981 39.541 38.487 0.122 0.000 1.115 391 N HN 0.339 nan 8.380 nan 0.000 0.492 392 E N 1.233 121.499 120.200 0.111 0.000 2.413 392 E HA 0.292 4.642 4.350 0.001 0.000 0.263 392 E C 0.505 177.182 176.600 0.128 0.000 1.015 392 E CA 0.034 56.488 56.400 0.091 0.000 0.916 392 E CB 1.095 30.796 29.700 0.000 0.000 0.947 392 E HN 0.756 nan 8.360 nan 0.000 0.440 393 G N 1.459 110.300 108.800 0.069 0.000 2.578 393 G HA2 0.419 4.380 3.960 0.001 0.000 0.302 393 G HA3 0.419 4.380 3.960 0.001 0.000 0.302 393 G C -1.827 172.830 174.900 -0.405 0.000 1.243 393 G CA -0.673 44.296 45.100 -0.218 0.000 0.843 393 G HN 0.369 nan 8.290 nan 0.000 0.486 394 Y N -0.987 119.033 120.300 -0.465 0.000 2.485 394 Y HA 0.681 5.232 4.550 0.001 0.000 0.345 394 Y C -0.451 175.245 175.900 -0.340 0.000 0.998 394 Y CA -0.721 57.175 58.100 -0.339 0.000 1.059 394 Y CB 2.471 40.705 38.460 -0.377 0.000 1.234 394 Y HN 0.453 nan 8.280 nan 0.000 0.461 395 L N 4.045 125.201 121.223 -0.111 0.000 2.298 395 L HA 0.499 4.840 4.340 0.001 0.000 0.284 395 L C -1.962 174.860 176.870 -0.080 0.000 1.013 395 L CA -0.951 53.831 54.840 -0.098 0.000 0.824 395 L CB 0.065 41.991 42.059 -0.220 0.000 1.221 395 L HN 0.421 nan 8.230 nan 0.000 0.418 396 Y N 6.140 126.447 120.300 0.010 0.000 2.434 396 Y HA 0.460 5.011 4.550 0.000 0.000 0.341 396 Y C -2.039 173.877 175.900 0.027 0.000 0.965 396 Y CA -3.011 55.125 58.100 0.059 0.000 1.205 396 Y CB 0.553 39.084 38.460 0.118 0.000 1.121 396 Y HN 0.546 nan 8.280 nan 0.000 0.507 397 P HA 0.083 nan 4.420 nan 0.000 0.268 397 P C -0.225 177.118 177.300 0.072 0.000 1.282 397 P CA 0.342 63.429 63.100 -0.022 0.000 0.880 397 P CB 0.264 31.709 31.700 -0.427 0.000 0.971 398 L N 2.234 123.474 121.223 0.029 0.000 2.567 398 L HA 0.249 4.590 4.340 0.001 0.000 0.238 398 L C 1.580 178.525 176.870 0.126 0.000 1.168 398 L CA -0.468 54.381 54.840 0.015 0.000 0.817 398 L CB 0.281 42.261 42.059 -0.131 0.000 1.409 398 L HN 0.160 nan 8.230 nan 0.000 0.502 399 D N -0.402 120.060 120.400 0.103 0.000 2.269 399 D HA -0.072 4.568 4.640 0.001 0.000 0.208 399 D C 0.731 177.035 176.300 0.007 0.000 0.963 399 D CA 1.177 55.293 54.000 0.193 0.000 0.864 399 D CB 0.081 40.970 40.800 0.149 0.000 0.936 399 D HN 0.380 nan 8.370 nan 0.000 0.505 400 N N -0.691 117.795 118.700 -0.356 0.000 2.167 400 N HA 0.359 5.099 4.740 0.001 0.000 0.234 400 N C -0.539 174.253 175.510 -1.197 0.000 1.312 400 N CA 0.057 52.787 53.050 -0.533 0.000 0.861 400 N CB 2.202 40.591 38.487 -0.163 0.000 1.217 400 N HN -0.020 nan 8.380 nan 0.000 0.504 401 A N 0.066 121.765 122.820 -1.869 0.000 2.583 401 A HA 0.608 4.928 4.320 0.001 0.000 0.292 401 A C -1.884 175.059 177.584 -1.068 0.000 1.045 401 A CA -0.630 50.517 52.037 -1.483 0.000 0.672 401 A CB 0.396 18.709 19.000 -1.144 0.000 1.283 401 A HN -0.008 nan 8.150 nan 0.000 0.419 402 F N 0.483 120.248 119.950 -0.309 0.000 2.394 402 F HA 0.648 5.175 4.527 0.001 0.000 0.340 402 F C -0.197 175.537 175.800 -0.109 0.000 1.105 402 F CA 0.012 57.981 58.000 -0.051 0.000 1.124 402 F CB 1.356 40.413 39.000 0.096 0.000 1.145 402 F HN 0.456 nan 8.300 nan 0.000 0.505 403 F N 5.249 125.188 119.950 -0.019 0.000 2.507 403 F HA 0.473 5.001 4.527 0.000 0.000 0.328 403 F C -1.526 174.332 175.800 0.097 0.000 1.136 403 F CA -1.722 56.256 58.000 -0.038 0.000 0.930 403 F CB 0.920 39.847 39.000 -0.121 0.000 1.166 403 F HN 0.300 nan 8.300 nan 0.000 0.436 404 F N 7.235 126.827 119.950 -0.597 0.000 2.480 404 F HA 0.710 5.238 4.527 0.002 0.000 0.329 404 F C -1.794 173.645 175.800 -0.602 0.000 1.091 404 F CA -0.861 56.868 58.000 -0.452 0.000 0.972 404 F CB 1.309 40.164 39.000 -0.240 0.000 1.150 404 F HN 0.409 nan 8.300 nan 0.000 0.467 405 L N 6.924 127.429 121.223 -1.197 0.000 2.442 405 L HA 0.378 4.718 4.340 0.001 0.000 0.261 405 L C -0.202 176.275 176.870 -0.655 0.000 1.000 405 L CA 0.272 54.644 54.840 -0.780 0.000 0.882 405 L CB 1.396 43.239 42.059 -0.359 0.000 1.207 405 L HN 1.043 nan 8.230 nan 0.000 0.443 406 T N 1.140 115.453 114.554 -0.401 0.000 3.792 406 T HA 0.031 4.382 4.350 0.001 0.000 0.211 406 T C -0.972 173.753 174.700 0.042 0.000 0.573 406 T CA -0.276 61.746 62.100 -0.130 0.000 1.026 406 T CB 0.120 68.935 68.868 -0.088 0.000 0.714 406 T HN 0.237 nan 8.240 nan 0.000 0.326 407 K N 3.336 123.833 120.400 0.162 0.000 2.464 407 K HA 0.481 4.801 4.320 0.001 0.000 0.252 407 K C -2.678 174.164 176.600 0.403 0.000 1.000 407 K CA -1.693 54.733 56.287 0.231 0.000 0.951 407 K CB 2.166 34.765 32.500 0.166 0.000 1.183 407 K HN 0.440 nan 8.250 nan 0.000 0.445 408 P HA 0.211 nan 4.420 nan 0.000 0.287 408 P C -0.459 176.999 177.300 0.262 0.000 1.296 408 P CA -0.462 62.817 63.100 0.298 0.000 0.811 408 P CB 0.703 32.579 31.700 0.294 0.000 1.211 409 T N 1.007 115.617 114.554 0.094 0.000 2.761 409 T HA 0.415 4.766 4.350 0.001 0.000 0.296 409 T C 0.107 174.649 174.700 -0.264 0.000 0.934 409 T CA 0.013 61.964 62.100 -0.247 0.000 1.091 409 T CB -0.481 68.100 68.868 -0.478 0.000 0.896 409 T HN 0.149 nan 8.240 nan 0.000 0.515 410 L N 3.496 124.575 121.223 -0.241 0.000 2.346 410 L HA 0.580 4.920 4.340 0.001 0.000 0.274 410 L C -1.004 175.899 176.870 0.055 0.000 1.007 410 L CA -1.237 53.583 54.840 -0.033 0.000 0.818 410 L CB 1.544 43.597 42.059 -0.010 0.000 1.284 410 L HN 0.583 nan 8.230 nan 0.000 0.424 411 Y N 3.674 124.115 120.300 0.235 0.000 2.332 411 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 411 Y C -0.860 175.218 175.900 0.297 0.000 0.978 411 Y CA -0.618 57.718 58.100 0.393 0.000 1.205 411 Y CB 1.196 39.953 38.460 0.494 0.000 1.131 411 Y HN 0.403 nan 8.280 nan 0.000 0.462 412 I N 9.475 130.132 120.570 0.144 0.000 2.371 412 I HA 0.358 4.528 4.170 0.001 0.000 0.282 412 I C -2.422 173.735 176.117 0.065 0.000 1.031 412 I CA -2.208 59.218 61.300 0.209 0.000 1.180 412 I CB 1.208 39.403 38.000 0.324 0.000 1.336 412 I HN 0.468 nan 8.210 nan 0.000 0.467 413 P HA 0.061 nan 4.420 nan 0.000 0.268 413 P C 0.510 177.906 177.300 0.160 0.000 1.204 413 P CA -0.175 62.956 63.100 0.052 0.000 0.768 413 P CB 0.347 32.157 31.700 0.183 0.000 0.842 414 F N 1.021 120.967 119.950 -0.006 0.000 2.236 414 F HA -0.189 4.339 4.527 0.001 0.000 0.302 414 F C 2.327 178.145 175.800 0.029 0.000 1.073 414 F CA 1.735 59.727 58.000 -0.013 0.000 1.336 414 F CB -1.978 36.959 39.000 -0.104 0.000 1.040 414 F HN 0.284 nan 8.300 nan 0.000 0.507 415 S N -1.050 114.776 115.700 0.211 0.000 2.447 415 S HA -0.139 4.332 4.470 0.001 0.000 0.233 415 S C 1.230 175.906 174.600 0.127 0.000 1.006 415 S CA 1.247 59.530 58.200 0.138 0.000 0.957 415 S CB -0.412 62.849 63.200 0.103 0.000 0.773 415 S HN 0.349 nan 8.310 nan 0.000 0.507 416 D N 1.261 121.752 120.400 0.152 0.000 2.325 416 D HA 0.216 4.857 4.640 0.001 0.000 0.225 416 D C -0.416 175.973 176.300 0.148 0.000 1.096 416 D CA 0.144 54.226 54.000 0.136 0.000 0.844 416 D CB 0.528 41.413 40.800 0.141 0.000 0.925 416 D HN 0.261 nan 8.370 nan 0.000 0.513 417 V N 1.105 121.123 119.914 0.174 0.000 2.350 417 V HA 0.070 4.191 4.120 0.001 0.000 0.276 417 V C 1.345 177.496 176.094 0.096 0.000 1.028 417 V CA -0.123 62.279 62.300 0.170 0.000 0.860 417 V CB 1.680 33.658 31.823 0.258 0.000 0.990 417 V HN -0.012 nan 8.190 nan 0.000 0.453 418 S N 5.064 120.807 115.700 0.072 0.000 2.325 418 S HA 0.206 4.676 4.470 0.001 0.000 0.214 418 S C 0.625 175.242 174.600 0.029 0.000 1.031 418 S CA 1.304 59.529 58.200 0.042 0.000 0.972 418 S CB 0.064 63.284 63.200 0.033 0.000 0.908 418 S HN 0.795 nan 8.310 nan 0.000 0.453 419 M N -1.063 118.556 119.600 0.032 0.000 3.517 419 M HA 0.617 5.097 4.480 0.001 0.000 0.293 419 M C -2.114 174.206 176.300 0.032 0.000 1.404 419 M CA -0.890 54.422 55.300 0.021 0.000 0.837 419 M CB 1.963 34.567 32.600 0.007 0.000 1.756 419 M HN -0.134 nan 8.290 nan 0.000 0.474 420 V N 2.067 121.996 119.914 0.025 0.000 2.686 420 V HA 0.534 4.654 4.120 0.001 0.000 0.306 420 V C -1.215 174.893 176.094 0.023 0.000 1.065 420 V CA -0.722 61.599 62.300 0.034 0.000 0.894 420 V CB 2.000 33.866 31.823 0.071 0.000 1.004 420 V HN 0.848 nan 8.190 nan 0.000 0.424 421 N N 4.405 123.119 118.700 0.022 0.000 2.362 421 N HA 0.586 5.326 4.740 0.001 0.000 0.298 421 N C -1.246 174.296 175.510 0.053 0.000 1.048 421 N CA -0.548 52.516 53.050 0.024 0.000 0.858 421 N CB 2.683 41.178 38.487 0.014 0.000 1.218 421 N HN 0.392 nan 8.380 nan 0.000 0.488 422 I N 1.466 122.059 120.570 0.038 0.000 2.378 422 I HA 0.300 4.470 4.170 0.001 0.000 0.291 422 I C 0.534 176.681 176.117 0.050 0.000 0.992 422 I CA -0.528 60.805 61.300 0.056 0.000 1.154 422 I CB 0.821 38.763 38.000 -0.097 0.000 1.315 422 I HN 0.501 nan 8.210 nan 0.000 0.448 423 S N 4.665 120.438 115.700 0.122 0.000 2.627 423 S HA 0.949 5.420 4.470 0.001 0.000 0.283 423 S C -0.004 174.677 174.600 0.135 0.000 1.127 423 S CA -0.836 57.417 58.200 0.088 0.000 0.863 423 S CB 2.203 65.440 63.200 0.062 0.000 1.121 423 S HN 0.787 nan 8.310 nan 0.000 0.479 434 T N -0.627 113.976 114.554 0.082 0.000 2.900 434 T HA 0.767 5.118 4.350 0.001 0.000 0.303 434 T C -0.848 173.928 174.700 0.126 0.000 1.142 434 T CA -0.832 61.304 62.100 0.060 0.000 1.007 434 T CB 1.888 70.737 68.868 -0.032 0.000 1.156 434 T HN 0.291 nan 8.240 nan 0.000 0.490 435 F N -0.445 119.521 119.950 0.027 0.000 2.740 435 F HA 0.935 5.463 4.527 0.001 0.000 0.357 435 F C -1.505 174.312 175.800 0.028 0.000 1.141 435 F CA -1.220 56.795 58.000 0.025 0.000 1.044 435 F CB 0.889 39.907 39.000 0.029 0.000 1.430 435 F HN 0.452 nan 8.300 nan 0.000 0.518 436 D N 1.450 122.020 120.400 0.284 0.000 2.492 436 D HA 0.383 5.024 4.640 0.001 0.000 0.248 436 D C -1.361 175.107 176.300 0.280 0.000 1.101 436 D CA -0.153 53.923 54.000 0.128 0.000 0.840 436 D CB 2.145 42.994 40.800 0.082 0.000 1.209 436 D HN 0.805 nan 8.370 nan 0.000 0.524 437 L N 2.035 123.371 121.223 0.189 0.000 2.275 437 L HA 0.439 4.779 4.340 0.001 0.000 0.288 437 L C -0.409 176.504 176.870 0.072 0.000 1.046 437 L CA -0.346 54.620 54.840 0.210 0.000 0.805 437 L CB 0.859 43.060 42.059 0.237 0.000 1.193 437 L HN 0.313 nan 8.230 nan 0.000 0.426 438 E N 4.600 124.817 120.200 0.028 0.000 2.155 438 E HA 0.334 4.685 4.350 0.001 0.000 0.264 438 E C -1.576 174.983 176.600 -0.068 0.000 0.886 438 E CA -0.741 55.630 56.400 -0.049 0.000 0.752 438 E CB 1.895 31.578 29.700 -0.030 0.000 1.133 438 E HN 0.495 nan 8.360 nan 0.000 0.414 439 V N 5.123 124.954 119.914 -0.137 0.000 2.348 439 V HA 0.195 4.316 4.120 0.001 0.000 0.270 439 V C 0.108 176.169 176.094 -0.055 0.000 1.037 439 V CA -0.749 61.483 62.300 -0.113 0.000 0.872 439 V CB 1.223 32.914 31.823 -0.220 0.000 1.002 439 V HN 0.454 nan 8.190 nan 0.000 0.464 440 V N 6.575 126.485 119.914 -0.007 0.000 2.461 440 V HA 0.297 4.418 4.120 0.001 0.000 0.275 440 V C 0.281 176.394 176.094 0.032 0.000 1.047 440 V CA -0.445 61.856 62.300 0.003 0.000 0.955 440 V CB 1.213 33.039 31.823 0.005 0.000 0.988 440 V HN 0.509 nan 8.190 nan 0.000 0.471 441 L N 5.410 126.649 121.223 0.027 0.000 2.468 441 L HA 0.505 4.845 4.340 0.001 0.000 0.254 441 L C 0.745 177.641 176.870 0.043 0.000 1.171 441 L CA 0.188 55.056 54.840 0.048 0.000 0.809 441 L CB 0.413 42.495 42.059 0.039 0.000 1.155 441 L HN 0.604 nan 8.230 nan 0.000 0.473 442 R N -0.646 119.885 120.500 0.052 0.000 2.705 442 R HA 0.357 4.697 4.340 0.001 0.000 0.246 442 R C 0.449 176.770 176.300 0.035 0.000 1.142 442 R CA -0.485 55.640 56.100 0.042 0.000 1.114 442 R CB 0.921 31.250 30.300 0.048 0.000 1.256 442 R HN 0.615 nan 8.270 nan 0.000 0.536 443 S N 1.573 117.291 115.700 0.029 0.000 3.419 443 S HA -0.165 4.305 4.470 0.001 0.000 0.350 443 S C -0.437 174.175 174.600 0.020 0.000 1.128 443 S CA 0.968 59.182 58.200 0.024 0.000 0.999 443 S CB -1.206 62.010 63.200 0.026 0.000 0.923 443 S HN 0.805 nan 8.310 nan 0.000 0.522 444 N N -0.625 118.086 118.700 0.018 0.000 2.714 444 N HA -0.175 4.566 4.740 0.001 0.000 0.253 444 N C 0.454 175.973 175.510 0.015 0.000 1.024 444 N CA 1.041 54.099 53.050 0.014 0.000 0.726 444 N CB -0.611 37.882 38.487 0.010 0.000 0.908 444 N HN 0.673 nan 8.380 nan 0.000 0.542 445 R N -0.037 120.474 120.500 0.019 0.000 2.359 445 R HA 0.256 4.597 4.340 0.001 0.000 0.231 445 R C 1.474 177.782 176.300 0.014 0.000 0.913 445 R CA 0.551 56.663 56.100 0.020 0.000 1.075 445 R CB 0.417 30.735 30.300 0.031 0.000 1.087 445 R HN 0.538 nan 8.270 nan 0.000 0.515 446 G N 0.483 109.287 108.800 0.007 0.000 2.445 446 G HA2 -0.229 3.731 3.960 0.001 0.000 0.212 446 G HA3 -0.229 3.731 3.960 0.001 0.000 0.212 446 G C -0.889 174.004 174.900 -0.012 0.000 1.217 446 G CA -0.375 44.723 45.100 -0.003 0.000 1.002 446 G HN 0.341 nan 8.290 nan 0.000 0.574 447 S N -1.936 113.747 115.700 -0.029 0.000 2.535 447 S HA 0.732 5.203 4.470 0.001 0.000 0.272 447 S C -0.876 173.664 174.600 -0.100 0.000 1.149 447 S CA 0.378 58.544 58.200 -0.057 0.000 0.888 447 S CB 1.901 65.070 63.200 -0.051 0.000 1.110 447 S HN 1.494 nan 8.310 nan 0.000 0.463 448 T N 2.624 117.067 114.554 -0.186 0.000 2.771 448 T HA 0.623 4.973 4.350 0.001 0.000 0.281 448 T C -0.508 173.908 174.700 -0.475 0.000 0.982 448 T CA -0.435 61.449 62.100 -0.361 0.000 0.978 448 T CB 1.399 69.932 68.868 -0.557 0.000 0.930 448 T HN 0.695 nan 8.240 nan 0.000 0.447 449 T N 3.714 118.013 114.554 -0.426 0.000 2.794 449 T HA 0.552 4.903 4.350 0.001 0.000 0.280 449 T C -0.754 173.610 174.700 -0.560 0.000 0.987 449 T CA -0.392 61.488 62.100 -0.367 0.000 0.993 449 T CB 0.165 68.930 68.868 -0.173 0.000 0.939 449 T HN 0.336 nan 8.240 nan 0.000 0.449 450 F N 2.265 122.140 119.950 -0.126 0.000 2.402 450 F HA 0.662 5.190 4.527 0.001 0.000 0.355 450 F C 0.519 176.237 175.800 -0.137 0.000 1.123 450 F CA -0.976 56.935 58.000 -0.148 0.000 1.021 450 F CB 1.059 39.953 39.000 -0.177 0.000 1.160 450 F HN 0.624 nan 8.300 nan 0.000 0.451 451 A N 2.646 125.481 122.820 0.026 0.000 2.311 451 A HA 0.650 4.970 4.320 0.001 0.000 0.334 451 A C 0.081 177.605 177.584 -0.100 0.000 1.139 451 A CA -0.880 51.125 52.037 -0.054 0.000 0.830 451 A CB 0.330 19.296 19.000 -0.057 0.000 1.234 451 A HN 0.937 nan 8.150 nan 0.000 0.483 452 N N -1.009 117.601 118.700 -0.151 0.000 2.780 452 N HA -0.125 4.616 4.740 0.001 0.000 0.247 452 N C -0.830 174.546 175.510 -0.223 0.000 1.076 452 N CA 0.607 53.566 53.050 -0.152 0.000 0.688 452 N CB -1.362 37.072 38.487 -0.087 0.000 0.957 452 N HN 0.615 nan 8.380 nan 0.000 0.551 453 I N 0.231 120.534 120.570 -0.444 0.000 2.342 453 I HA 0.150 4.320 4.170 0.001 0.000 0.291 453 I C 1.058 176.948 176.117 -0.379 0.000 1.010 453 I CA -0.632 60.364 61.300 -0.507 0.000 1.308 453 I CB 1.467 38.897 38.000 -0.950 0.000 1.400 453 I HN 0.188 nan 8.210 nan 0.000 0.488 454 S N 5.042 120.681 115.700 -0.102 0.000 2.784 454 S HA -0.127 4.343 4.470 0.001 0.000 0.322 454 S C 1.323 176.063 174.600 0.234 0.000 1.234 454 S CA -0.137 58.098 58.200 0.057 0.000 1.064 454 S CB 0.229 63.485 63.200 0.093 0.000 0.787 454 S HN 0.676 nan 8.310 nan 0.000 0.506 455 K N 4.388 124.965 120.400 0.294 0.000 2.163 455 K HA -0.232 4.088 4.320 0.001 0.000 0.210 455 K C 1.784 178.545 176.600 0.268 0.000 1.048 455 K CA 2.634 59.143 56.287 0.370 0.000 0.928 455 K CB -0.345 32.279 32.500 0.206 0.000 0.716 455 K HN 0.862 nan 8.250 nan 0.000 0.459 456 E N -0.327 119.998 120.200 0.208 0.000 2.147 456 E HA -0.221 4.129 4.350 0.001 0.000 0.199 456 E C 1.318 178.016 176.600 0.163 0.000 1.005 456 E CA 1.601 58.100 56.400 0.165 0.000 0.810 456 E CB -0.084 29.735 29.700 0.198 0.000 0.736 456 E HN 0.335 nan 8.360 nan 0.000 0.460 457 E N 0.025 120.374 120.200 0.247 0.000 2.445 457 E HA -0.028 4.322 4.350 0.001 0.000 0.189 457 E C 1.388 178.172 176.600 0.308 0.000 1.069 457 E CA -0.080 56.474 56.400 0.257 0.000 0.871 457 E CB 0.214 30.077 29.700 0.271 0.000 0.991 457 E HN 0.201 nan 8.360 nan 0.000 0.481 458 Q N 0.049 119.980 119.800 0.219 0.000 1.941 458 Q HA -0.212 4.128 4.340 0.001 0.000 0.201 458 Q C 1.925 177.905 176.000 -0.033 0.000 0.982 458 Q CA 1.170 56.917 55.803 -0.093 0.000 0.839 458 Q CB 0.031 28.481 28.738 -0.481 0.000 0.904 458 Q HN 0.289 nan 8.270 nan 0.000 0.427 459 Q N 0.324 120.111 119.800 -0.022 0.000 1.978 459 Q HA -0.248 4.093 4.340 0.001 0.000 0.211 459 Q C 2.294 178.329 176.000 0.060 0.000 1.013 459 Q CA 1.976 57.780 55.803 0.002 0.000 0.869 459 Q CB -0.545 28.195 28.738 0.002 0.000 0.953 459 Q HN 0.466 nan 8.270 nan 0.000 0.415 460 L N 0.231 121.507 121.223 0.089 0.000 2.043 460 L HA -0.263 4.078 4.340 0.001 0.000 0.212 460 L C 2.584 179.623 176.870 0.282 0.000 1.075 460 L CA 0.838 55.768 54.840 0.149 0.000 0.752 460 L CB -0.535 41.586 42.059 0.104 0.000 0.891 460 L HN 0.302 nan 8.230 nan 0.000 0.432 461 L N -0.046 121.351 121.223 0.290 0.000 1.994 461 L HA -0.214 4.126 4.340 0.001 0.000 0.208 461 L C 2.389 179.397 176.870 0.230 0.000 1.071 461 L CA 1.743 56.766 54.840 0.305 0.000 0.745 461 L CB -0.726 41.510 42.059 0.294 0.000 0.892 461 L HN 0.206 nan 8.230 nan 0.000 0.431 462 E N -0.881 119.395 120.200 0.127 0.000 2.068 462 E HA -0.391 3.960 4.350 0.001 0.000 0.207 462 E C 2.120 178.763 176.600 0.072 0.000 1.032 462 E CA 2.015 58.450 56.400 0.059 0.000 0.839 462 E CB -0.195 29.502 29.700 -0.005 0.000 0.758 462 E HN 0.533 nan 8.360 nan 0.000 0.457 463 Q N 0.181 120.042 119.800 0.101 0.000 2.135 463 Q HA -0.195 4.145 4.340 0.001 0.000 0.204 463 Q C 1.759 177.843 176.000 0.141 0.000 0.981 463 Q CA 1.747 57.610 55.803 0.099 0.000 0.856 463 Q CB -0.481 28.320 28.738 0.105 0.000 0.902 463 Q HN 0.401 nan 8.270 nan 0.000 0.425 464 F N -0.479 119.514 119.950 0.073 0.000 2.094 464 F HA -0.026 4.502 4.527 0.001 0.000 0.291 464 F C 1.674 177.468 175.800 -0.010 0.000 1.109 464 F CA 1.045 59.094 58.000 0.082 0.000 1.221 464 F CB -0.142 38.981 39.000 0.206 0.000 1.014 464 F HN 0.083 nan 8.300 nan 0.000 0.473 465 L N 0.843 122.002 121.223 -0.108 0.000 2.081 465 L HA -0.287 4.053 4.340 0.001 0.000 0.212 465 L C 2.392 179.054 176.870 -0.347 0.000 1.080 465 L CA 2.110 56.752 54.840 -0.330 0.000 0.754 465 L CB -0.811 41.195 42.059 -0.089 0.000 0.893 465 L HN 0.261 nan 8.230 nan 0.000 0.433 466 K N -0.187 120.099 120.400 -0.190 0.000 2.217 466 K HA -0.095 4.226 4.320 0.001 0.000 0.202 466 K C 1.988 178.484 176.600 -0.173 0.000 1.051 466 K CA 1.374 57.567 56.287 -0.157 0.000 0.952 466 K CB -0.715 31.736 32.500 -0.082 0.000 0.736 466 K HN 0.222 nan 8.250 nan 0.000 0.453 467 S N 0.613 116.196 115.700 -0.194 0.000 2.419 467 S HA -0.066 4.404 4.470 0.001 0.000 0.233 467 S C 1.238 175.701 174.600 -0.229 0.000 1.016 467 S CA 0.508 58.606 58.200 -0.170 0.000 0.974 467 S CB -0.249 62.877 63.200 -0.122 0.000 0.786 467 S HN 0.188 nan 8.310 nan 0.000 0.492 468 K N 1.752 121.923 120.400 -0.382 0.000 2.708 468 K HA 0.242 4.563 4.320 0.001 0.000 0.219 468 K C -0.038 176.395 176.600 -0.278 0.000 1.068 468 K CA -0.058 56.019 56.287 -0.350 0.000 1.212 468 K CB -0.595 31.584 32.500 -0.534 0.000 0.978 468 K HN 0.401 nan 8.250 nan 0.000 0.475 469 N N -0.055 118.525 118.700 -0.200 0.000 2.863 469 N HA -0.199 4.542 4.740 0.001 0.000 0.245 469 N C -0.394 175.022 175.510 -0.156 0.000 1.001 469 N CA 0.742 53.708 53.050 -0.140 0.000 0.901 469 N CB -1.645 36.788 38.487 -0.091 0.000 1.124 469 N HN 0.269 nan 8.380 nan 0.000 0.582 470 L N 0.417 121.499 121.223 -0.236 0.000 2.375 470 L HA 0.357 4.698 4.340 0.001 0.000 0.271 470 L C 1.296 178.096 176.870 -0.116 0.000 1.107 470 L CA -0.599 54.122 54.840 -0.197 0.000 0.806 470 L CB 0.835 42.708 42.059 -0.310 0.000 1.146 470 L HN -0.065 nan 8.230 nan 0.000 0.447 471 R N 1.931 122.391 120.500 -0.067 0.000 2.347 471 R HA 0.352 4.692 4.340 0.001 0.000 0.304 471 R C -1.367 174.916 176.300 -0.029 0.000 1.072 471 R CA -0.213 55.863 56.100 -0.041 0.000 0.980 471 R CB 0.815 31.101 30.300 -0.023 0.000 0.986 471 R HN 0.418 nan 8.270 nan 0.000 0.448 472 V N 5.113 125.009 119.914 -0.029 0.000 2.357 472 V HA 0.236 4.356 4.120 0.001 0.000 0.281 472 V C -0.087 175.996 176.094 -0.019 0.000 1.015 472 V CA -0.988 61.301 62.300 -0.018 0.000 0.827 472 V CB 1.234 33.044 31.823 -0.022 0.000 1.018 472 V HN 0.522 nan 8.190 nan 0.000 0.432 473 K N 4.446 124.838 120.400 -0.013 0.000 2.098 473 K HA 0.697 5.018 4.320 0.001 0.000 0.258 473 K C -0.205 176.385 176.600 -0.017 0.000 0.973 473 K CA -0.182 56.097 56.287 -0.015 0.000 0.898 473 K CB 1.370 33.864 32.500 -0.010 0.000 1.057 473 K HN 0.885 nan 8.250 nan 0.000 0.447 474 N N 0.000 118.686 118.700 -0.024 0.000 1.763 474 N HA 0.000 4.740 4.740 0.001 0.000 0.220 474 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 474 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 474 N HN 0.000 nan 8.380 nan 0.000 0.667