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 1osh_1_A DATA FIRST_RESID 245 DATA SEQUENCE SHGELTPDQQ TLLHFIMDSY NKQRMPXXXX XXXXXXXXXX XENFLILTEM DATA SEQUENCE ATNHVQVLVE FTKKLPGFQT LDHEDQIALL KGSAVEAMFL RSAEIFNKKL DATA SEQUENCE PSGHSDLLEE RIRNSGISDE YITPMFSFYK SIGELKMTQE EYALLTAIVI DATA SEQUENCE LSPDRQYIKD REAVEKLQEP LLDVLQKLCK IHQPENPQHF ACLLGRLTEL DATA SEQUENCE RTFNHHHAEM LMSWRVNDHK FTPLLCEIWD V 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 245 S HA 0.000 nan 4.470 nan 0.000 0.327 245 S C 0.000 174.548 174.600 -0.087 0.000 1.055 245 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 245 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 246 H N 2.316 121.383 119.070 -0.004 0.000 2.955 246 H HA 0.384 4.940 4.556 -0.001 0.000 0.290 246 H C 1.650 176.964 175.328 -0.023 0.000 1.047 246 H CA 1.017 57.051 56.048 -0.022 0.000 1.484 246 H CB 1.068 30.807 29.762 -0.038 0.000 1.501 246 H HN 0.522 nan 8.280 nan 0.000 0.521 247 G N 3.222 112.074 108.800 0.086 0.000 2.625 247 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 247 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 247 G C 1.226 176.143 174.900 0.029 0.000 1.132 247 G CA 0.187 45.312 45.100 0.041 0.000 0.782 247 G HN 0.472 nan 8.290 nan 0.000 0.538 248 E N -0.410 119.807 120.200 0.028 0.000 2.371 248 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 248 E C 0.925 177.521 176.600 -0.008 0.000 1.012 248 E CA -0.060 56.334 56.400 -0.010 0.000 0.860 248 E CB 0.140 29.808 29.700 -0.052 0.000 0.811 248 E HN 0.338 nan 8.360 nan 0.000 0.502 249 L N 1.560 122.796 121.223 0.021 0.000 2.375 249 L HA 0.257 4.597 4.340 -0.000 0.000 0.271 249 L C 0.783 177.665 176.870 0.020 0.000 1.107 249 L CA -0.780 54.073 54.840 0.021 0.000 0.806 249 L CB 0.965 43.057 42.059 0.055 0.000 1.146 249 L HN 0.088 nan 8.230 nan 0.000 0.447 250 T N -0.950 113.613 114.554 0.014 0.000 2.766 250 T HA 0.140 4.490 4.350 -0.000 0.000 0.295 250 T C -1.916 172.797 174.700 0.021 0.000 1.024 250 T CA -1.353 60.755 62.100 0.014 0.000 1.018 250 T CB 0.777 69.652 68.868 0.013 0.000 1.002 250 T HN 0.348 nan 8.240 nan 0.000 0.532 251 P HA -0.047 nan 4.420 nan 0.000 0.216 251 P C 1.058 178.375 177.300 0.028 0.000 1.150 251 P CA 0.933 64.043 63.100 0.017 0.000 0.837 251 P CB -0.026 31.681 31.700 0.012 0.000 0.786 252 D N -1.006 119.414 120.400 0.034 0.000 2.117 252 D HA -0.159 4.480 4.640 -0.000 0.000 0.197 252 D C 2.069 178.406 176.300 0.062 0.000 0.987 252 D CA 1.189 55.218 54.000 0.048 0.000 0.829 252 D CB -0.506 40.320 40.800 0.042 0.000 0.961 252 D HN 0.270 nan 8.370 nan 0.000 0.460 253 Q N -0.032 119.799 119.800 0.051 0.000 2.119 253 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 253 Q C 2.231 178.275 176.000 0.074 0.000 0.972 253 Q CA 0.844 56.683 55.803 0.060 0.000 0.847 253 Q CB -0.041 28.722 28.738 0.041 0.000 0.903 253 Q HN 0.428 nan 8.270 nan 0.000 0.433 254 Q N -0.254 119.582 119.800 0.060 0.000 2.084 254 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 254 Q C 2.320 178.355 176.000 0.058 0.000 0.978 254 Q CA 1.896 57.734 55.803 0.058 0.000 0.844 254 Q CB -0.175 28.579 28.738 0.026 0.000 0.898 254 Q HN 0.514 nan 8.270 nan 0.000 0.426 255 T N -0.927 113.661 114.554 0.058 0.000 2.904 255 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 255 T C 1.818 176.628 174.700 0.183 0.000 1.059 255 T CA 0.440 62.582 62.100 0.070 0.000 1.137 255 T CB -0.160 68.781 68.868 0.121 0.000 0.879 255 T HN 0.044 nan 8.240 nan 0.000 0.467 256 L N 0.771 122.101 121.223 0.178 0.000 2.012 256 L HA 0.142 4.482 4.340 -0.000 0.000 0.210 256 L C 2.415 179.395 176.870 0.184 0.000 1.073 256 L CA 1.534 56.493 54.840 0.198 0.000 0.748 256 L CB -1.196 40.944 42.059 0.135 0.000 0.891 256 L HN 0.361 nan 8.230 nan 0.000 0.431 257 L N -1.184 120.125 121.223 0.143 0.000 2.046 257 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 257 L C 2.564 179.501 176.870 0.111 0.000 1.077 257 L CA 2.207 57.126 54.840 0.132 0.000 0.747 257 L CB -0.876 41.264 42.059 0.135 0.000 0.896 257 L HN 0.569 nan 8.230 nan 0.000 0.432 258 H N -1.454 117.597 119.070 -0.032 0.000 2.319 258 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 258 H C 1.873 177.090 175.328 -0.184 0.000 1.092 258 H CA 2.479 58.435 56.048 -0.153 0.000 1.302 258 H CB -0.333 29.241 29.762 -0.312 0.000 1.373 258 H HN 0.338 nan 8.280 nan 0.000 0.497 259 F N 0.181 120.225 119.950 0.156 0.000 2.186 259 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 259 F C 2.448 178.280 175.800 0.052 0.000 1.090 259 F CA 1.045 59.094 58.000 0.082 0.000 1.307 259 F CB -0.447 38.633 39.000 0.133 0.000 1.019 259 F HN 0.230 nan 8.300 nan 0.000 0.489 260 I N -0.900 119.808 120.570 0.230 0.000 2.226 260 I HA -0.328 3.841 4.170 -0.000 0.000 0.245 260 I C 2.269 178.561 176.117 0.293 0.000 1.100 260 I CA 0.975 62.432 61.300 0.262 0.000 1.374 260 I CB -0.289 37.849 38.000 0.230 0.000 1.057 260 I HN 0.052 nan 8.210 nan 0.000 0.413 261 M N -0.379 119.302 119.600 0.135 0.000 2.200 261 M HA -0.180 4.300 4.480 -0.000 0.000 0.265 261 M C 1.896 178.238 176.300 0.070 0.000 1.066 261 M CA 1.522 56.888 55.300 0.111 0.000 1.127 261 M CB -1.425 31.193 32.600 0.029 0.000 1.379 261 M HN 0.177 nan 8.290 nan 0.000 0.420 262 D N 0.039 120.400 120.400 -0.064 0.000 2.123 262 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 262 D C 2.168 178.521 176.300 0.089 0.000 0.992 262 D CA 1.798 55.760 54.000 -0.064 0.000 0.833 262 D CB 0.177 40.892 40.800 -0.142 0.000 0.954 262 D HN 0.243 nan 8.370 nan 0.000 0.455 263 S N -1.822 113.997 115.700 0.199 0.000 2.357 263 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 263 S C 2.000 176.772 174.600 0.286 0.000 1.031 263 S CA 0.795 59.156 58.200 0.268 0.000 0.982 263 S CB -0.735 62.676 63.200 0.352 0.000 0.853 263 S HN 0.480 nan 8.310 nan 0.000 0.458 264 Y N 2.383 122.798 120.300 0.192 0.000 2.181 264 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 264 Y C 2.055 177.902 175.900 -0.089 0.000 1.146 264 Y CA 2.084 60.127 58.100 -0.095 0.000 1.164 264 Y CB -0.550 37.817 38.460 -0.155 0.000 0.982 264 Y HN 0.428 nan 8.280 nan 0.000 0.515 265 N N 0.059 118.804 118.700 0.074 0.000 2.334 265 N HA -0.173 4.567 4.740 -0.000 0.000 0.187 265 N C -0.174 175.285 175.510 -0.084 0.000 1.016 265 N CA 0.790 53.835 53.050 -0.008 0.000 0.879 265 N CB -0.154 38.345 38.487 0.019 0.000 0.965 265 N HN 0.284 nan 8.380 nan 0.000 0.438 266 K N 1.434 121.784 120.400 -0.084 0.000 2.231 266 K HA 0.218 4.537 4.320 -0.000 0.000 0.255 266 K C -0.676 175.819 176.600 -0.175 0.000 1.108 266 K CA 0.025 56.255 56.287 -0.095 0.000 0.997 266 K CB 0.930 33.407 32.500 -0.037 0.000 1.549 266 K HN 0.104 nan 8.250 nan 0.000 0.419 267 Q N 2.314 121.976 119.800 -0.230 0.000 2.377 267 Q HA 0.445 4.785 4.340 -0.000 0.000 0.279 267 Q C -1.511 174.352 176.000 -0.228 0.000 1.049 267 Q CA -1.043 54.587 55.803 -0.289 0.000 0.825 267 Q CB 2.119 30.556 28.738 -0.502 0.000 1.401 267 Q HN 0.609 nan 8.270 nan 0.000 0.404 268 R N 1.331 121.703 120.500 -0.213 0.000 2.710 268 R HA 0.805 5.144 4.340 -0.000 0.000 0.270 268 R C -1.360 174.820 176.300 -0.199 0.000 1.021 268 R CA -0.865 55.125 56.100 -0.183 0.000 0.889 268 R CB 1.540 31.750 30.300 -0.149 0.000 1.243 268 R HN 0.554 nan 8.270 nan 0.000 0.464 269 M N -0.070 119.424 119.600 -0.176 0.000 3.744 269 M HA 0.660 5.140 4.480 -0.000 0.000 0.367 269 M C -2.567 173.649 176.300 -0.141 0.000 1.682 269 M CA -1.173 54.021 55.300 -0.177 0.000 0.802 269 M CB 1.678 34.166 32.600 -0.186 0.000 2.399 269 M HN 0.865 nan 8.290 nan 0.000 0.449 287 N N -0.429 118.366 118.700 0.158 0.000 2.058 287 N HA -0.134 4.605 4.740 -0.000 0.000 0.191 287 N C 1.762 177.346 175.510 0.123 0.000 1.037 287 N CA 1.356 54.501 53.050 0.157 0.000 0.848 287 N CB -0.131 38.496 38.487 0.234 0.000 1.021 287 N HN 0.055 nan 8.380 nan 0.000 0.422 288 F N 1.323 121.280 119.950 0.012 0.000 2.202 288 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 288 F C 1.928 177.631 175.800 -0.161 0.000 1.082 288 F CA 0.793 58.687 58.000 -0.177 0.000 1.313 288 F CB -0.128 38.848 39.000 -0.040 0.000 1.024 288 F HN 0.030 nan 8.300 nan 0.000 0.495 289 L N 0.057 121.286 121.223 0.010 0.000 2.109 289 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 289 L C 2.254 179.036 176.870 -0.147 0.000 1.086 289 L CA 1.178 55.962 54.840 -0.094 0.000 0.760 289 L CB -0.982 41.091 42.059 0.023 0.000 0.910 289 L HN 0.110 nan 8.230 nan 0.000 0.437 290 I N -0.869 119.651 120.570 -0.084 0.000 2.142 290 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 290 I C 2.531 178.571 176.117 -0.127 0.000 1.078 290 I CA 1.317 62.571 61.300 -0.077 0.000 1.343 290 I CB -1.144 36.844 38.000 -0.021 0.000 1.046 290 I HN 0.214 nan 8.210 nan 0.000 0.405 291 L N 0.157 121.273 121.223 -0.177 0.000 2.013 291 L HA -0.258 4.081 4.340 -0.000 0.000 0.212 291 L C 2.591 179.296 176.870 -0.276 0.000 1.073 291 L CA 1.740 56.450 54.840 -0.216 0.000 0.753 291 L CB -0.964 40.880 42.059 -0.359 0.000 0.890 291 L HN 0.250 nan 8.230 nan 0.000 0.432 292 T N -1.133 113.139 114.554 -0.471 0.000 2.746 292 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 292 T C 1.785 176.323 174.700 -0.271 0.000 1.039 292 T CA 1.646 63.466 62.100 -0.467 0.000 1.142 292 T CB -0.115 68.385 68.868 -0.614 0.000 0.866 292 T HN 0.369 nan 8.240 nan 0.000 0.444 293 E N 0.392 120.465 120.200 -0.212 0.000 2.051 293 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 293 E C 2.206 178.722 176.600 -0.140 0.000 0.991 293 E CA 1.073 57.380 56.400 -0.154 0.000 0.799 293 E CB -0.137 29.489 29.700 -0.122 0.000 0.748 293 E HN 0.471 nan 8.360 nan 0.000 0.449 294 M N 0.175 119.705 119.600 -0.117 0.000 2.080 294 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 294 M C 2.468 178.745 176.300 -0.038 0.000 1.068 294 M CA 1.690 56.936 55.300 -0.090 0.000 1.109 294 M CB -0.246 32.342 32.600 -0.020 0.000 1.342 294 M HN 0.213 nan 8.290 nan 0.000 0.405 295 A N -0.246 122.582 122.820 0.013 0.000 1.908 295 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 295 A C 2.202 179.742 177.584 -0.073 0.000 1.181 295 A CA 2.306 54.382 52.037 0.065 0.000 0.627 295 A CB -1.226 17.755 19.000 -0.032 0.000 0.818 295 A HN 0.479 nan 8.150 nan 0.000 0.445 296 T N 0.242 114.702 114.554 -0.156 0.000 2.684 296 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 296 T C 1.994 176.622 174.700 -0.121 0.000 1.036 296 T CA 1.370 63.374 62.100 -0.161 0.000 1.148 296 T CB -0.480 68.293 68.868 -0.159 0.000 0.863 296 T HN 0.694 nan 8.240 nan 0.000 0.436 297 N N 0.297 118.913 118.700 -0.140 0.000 2.069 297 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 297 N C 1.771 177.193 175.510 -0.146 0.000 1.031 297 N CA 1.338 54.285 53.050 -0.173 0.000 0.852 297 N CB -0.200 38.134 38.487 -0.256 0.000 1.018 297 N HN 0.464 nan 8.380 nan 0.000 0.423 298 H N 0.254 119.275 119.070 -0.081 0.000 2.353 298 H HA -0.048 4.507 4.556 -0.001 0.000 0.300 298 H C 2.267 177.568 175.328 -0.045 0.000 1.090 298 H CA 1.156 57.168 56.048 -0.059 0.000 1.327 298 H CB -0.204 29.542 29.762 -0.026 0.000 1.383 298 H HN 0.100 nan 8.280 nan 0.000 0.508 299 V N 1.369 121.321 119.914 0.062 0.000 2.453 299 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 299 V C 2.491 178.577 176.094 -0.013 0.000 1.048 299 V CA 1.331 63.633 62.300 0.004 0.000 1.049 299 V CB -0.220 31.546 31.823 -0.096 0.000 0.672 299 V HN 0.378 nan 8.190 nan 0.000 0.457 300 Q N 0.143 119.919 119.800 -0.040 0.000 2.050 300 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 300 Q C 2.487 178.473 176.000 -0.024 0.000 0.980 300 Q CA 2.149 57.927 55.803 -0.042 0.000 0.840 300 Q CB -0.946 27.755 28.738 -0.062 0.000 0.898 300 Q HN 0.719 nan 8.270 nan 0.000 0.424 301 V N -1.098 118.798 119.914 -0.029 0.000 2.515 301 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 301 V C 2.269 178.389 176.094 0.044 0.000 1.058 301 V CA 1.390 63.676 62.300 -0.023 0.000 1.064 301 V CB -0.950 30.825 31.823 -0.080 0.000 0.675 301 V HN 0.174 nan 8.190 nan 0.000 0.461 302 L N 0.586 121.847 121.223 0.063 0.000 1.989 302 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 302 L C 2.511 179.420 176.870 0.066 0.000 1.071 302 L CA 2.379 57.282 54.840 0.103 0.000 0.749 302 L CB -0.764 41.349 42.059 0.090 0.000 0.890 302 L HN 0.165 nan 8.230 nan 0.000 0.431 303 V N 0.054 119.979 119.914 0.019 0.000 2.287 303 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 303 V C 2.701 178.777 176.094 -0.030 0.000 1.053 303 V CA 1.922 64.209 62.300 -0.022 0.000 1.027 303 V CB -0.756 31.055 31.823 -0.020 0.000 0.646 303 V HN 0.488 nan 8.190 nan 0.000 0.447 304 E N -0.555 119.650 120.200 0.008 0.000 2.110 304 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 304 E C 1.994 178.634 176.600 0.065 0.000 0.988 304 E CA 1.370 57.782 56.400 0.020 0.000 0.804 304 E CB -0.412 29.301 29.700 0.023 0.000 0.745 304 E HN 0.627 nan 8.360 nan 0.000 0.458 305 F N 2.016 121.929 119.950 -0.061 0.000 2.128 305 F HA -0.125 4.402 4.527 -0.001 0.000 0.295 305 F C 2.304 178.041 175.800 -0.105 0.000 1.100 305 F CA 1.539 59.519 58.000 -0.033 0.000 1.260 305 F CB -0.620 38.395 39.000 0.026 0.000 1.009 305 F HN -0.097 nan 8.300 nan 0.000 0.476 306 T N 1.808 116.228 114.554 -0.222 0.000 2.699 306 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 306 T C 1.956 176.170 174.700 -0.810 0.000 1.036 306 T CA 2.023 63.772 62.100 -0.586 0.000 1.147 306 T CB -0.489 68.074 68.868 -0.509 0.000 0.862 306 T HN 0.447 nan 8.240 nan 0.000 0.446 307 K N 0.691 120.816 120.400 -0.459 0.000 2.283 307 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 307 K C 1.611 178.105 176.600 -0.175 0.000 1.048 307 K CA 0.966 57.084 56.287 -0.283 0.000 0.948 307 K CB 0.018 32.452 32.500 -0.110 0.000 0.742 307 K HN 0.120 nan 8.250 nan 0.000 0.458 308 K N 0.829 121.104 120.400 -0.208 0.000 2.404 308 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 308 K C 0.033 176.526 176.600 -0.178 0.000 1.023 308 K CA -0.172 56.032 56.287 -0.139 0.000 1.094 308 K CB -0.019 32.442 32.500 -0.064 0.000 0.841 308 K HN 0.076 nan 8.250 nan 0.000 0.523 309 L N 3.671 124.719 121.223 -0.292 0.000 2.490 309 L HA 0.032 4.372 4.340 -0.000 0.000 0.274 309 L C -1.955 174.903 176.870 -0.020 0.000 1.201 309 L CA -1.509 53.204 54.840 -0.212 0.000 0.869 309 L CB -0.481 41.449 42.059 -0.216 0.000 1.123 309 L HN 0.000 nan 8.230 nan 0.000 0.484 310 P HA 0.076 nan 4.420 nan 0.000 0.263 310 P C 0.852 178.190 177.300 0.063 0.000 1.195 310 P CA 0.818 63.941 63.100 0.039 0.000 0.762 310 P CB 0.733 32.476 31.700 0.072 0.000 0.799 311 G N 3.215 112.047 108.800 0.053 0.000 2.225 311 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.254 311 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.254 311 G C 0.648 175.592 174.900 0.074 0.000 0.988 311 G CA 0.191 45.322 45.100 0.051 0.000 0.625 311 G HN 0.471 nan 8.290 nan 0.000 0.527 312 F N 1.535 121.466 119.950 -0.032 0.000 2.216 312 F HA 0.004 4.531 4.527 -0.001 0.000 0.300 312 F C 2.621 178.415 175.800 -0.009 0.000 1.085 312 F CA 2.306 60.291 58.000 -0.025 0.000 1.326 312 F CB 0.167 39.137 39.000 -0.049 0.000 1.027 312 F HN 0.235 nan 8.300 nan 0.000 0.497 313 Q N -0.601 119.268 119.800 0.116 0.000 2.436 313 Q HA -0.087 4.253 4.340 -0.000 0.000 0.209 313 Q C 2.135 178.135 176.000 0.000 0.000 0.965 313 Q CA 1.445 57.281 55.803 0.055 0.000 0.910 313 Q CB -1.083 27.692 28.738 0.060 0.000 0.980 313 Q HN 0.544 nan 8.270 nan 0.000 0.491 314 T N -2.904 111.632 114.554 -0.030 0.000 3.100 314 T HA 0.179 4.529 4.350 -0.000 0.000 0.253 314 T C 0.938 175.595 174.700 -0.071 0.000 1.118 314 T CA -0.127 61.952 62.100 -0.035 0.000 1.058 314 T CB -0.032 68.820 68.868 -0.027 0.000 0.953 314 T HN 0.002 nan 8.240 nan 0.000 0.515 315 L N 2.281 123.416 121.223 -0.146 0.000 2.418 315 L HA 0.298 4.638 4.340 -0.000 0.000 0.265 315 L C 0.798 177.612 176.870 -0.093 0.000 1.143 315 L CA -0.807 53.930 54.840 -0.171 0.000 0.809 315 L CB 0.460 42.307 42.059 -0.353 0.000 1.124 315 L HN 0.318 nan 8.230 nan 0.000 0.456 316 D N 0.965 121.314 120.400 -0.085 0.000 2.525 316 D HA -0.143 4.496 4.640 -0.000 0.000 0.235 316 D C 0.847 177.162 176.300 0.026 0.000 1.137 316 D CA -0.012 53.944 54.000 -0.073 0.000 0.868 316 D CB 0.784 41.548 40.800 -0.060 0.000 1.180 316 D HN 0.462 nan 8.370 nan 0.000 0.465 317 H N 3.467 122.496 119.070 -0.068 0.000 2.387 317 H HA -0.079 4.477 4.556 -0.001 0.000 0.299 317 H C 1.619 176.929 175.328 -0.030 0.000 1.090 317 H CA 1.204 57.221 56.048 -0.050 0.000 1.332 317 H CB 0.052 29.800 29.762 -0.024 0.000 1.386 317 H HN 0.626 nan 8.280 nan 0.000 0.516 318 E N 0.203 120.462 120.200 0.099 0.000 2.110 318 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 318 E C 1.549 178.179 176.600 0.050 0.000 0.988 318 E CA 1.085 57.521 56.400 0.059 0.000 0.804 318 E CB 0.095 29.816 29.700 0.036 0.000 0.745 318 E HN 0.429 nan 8.360 nan 0.000 0.458 319 D N 0.607 121.023 120.400 0.027 0.000 2.178 319 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 319 D C 1.895 178.200 176.300 0.007 0.000 0.974 319 D CA 0.854 54.865 54.000 0.018 0.000 0.841 319 D CB -0.120 40.669 40.800 -0.017 0.000 0.953 319 D HN 0.221 nan 8.370 nan 0.000 0.478 320 Q N -0.072 119.698 119.800 -0.049 0.000 2.061 320 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 320 Q C 2.109 178.218 176.000 0.181 0.000 0.984 320 Q CA 0.788 56.558 55.803 -0.055 0.000 0.846 320 Q CB 0.067 28.724 28.738 -0.135 0.000 0.902 320 Q HN 0.271 nan 8.270 nan 0.000 0.421 321 I N 0.576 121.219 120.570 0.121 0.000 2.315 321 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 321 I C 2.305 178.495 176.117 0.121 0.000 1.117 321 I CA 1.186 62.558 61.300 0.119 0.000 1.404 321 I CB -1.510 36.532 38.000 0.070 0.000 1.071 321 I HN 0.135 nan 8.210 nan 0.000 0.419 322 A N 0.776 123.663 122.820 0.112 0.000 1.972 322 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 322 A C 2.408 180.085 177.584 0.155 0.000 1.169 322 A CA 1.226 53.346 52.037 0.138 0.000 0.635 322 A CB -0.666 18.429 19.000 0.157 0.000 0.810 322 A HN 0.397 nan 8.150 nan 0.000 0.446 323 L N -1.321 120.003 121.223 0.168 0.000 2.072 323 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 323 L C 2.541 179.524 176.870 0.187 0.000 1.079 323 L CA 1.029 55.983 54.840 0.190 0.000 0.752 323 L CB -0.508 41.712 42.059 0.268 0.000 0.906 323 L HN 0.474 nan 8.230 nan 0.000 0.436 324 L N 0.254 121.599 121.223 0.204 0.000 1.989 324 L HA -0.234 4.105 4.340 -0.000 0.000 0.211 324 L C 2.524 179.473 176.870 0.131 0.000 1.071 324 L CA 1.933 56.862 54.840 0.148 0.000 0.749 324 L CB -0.393 41.749 42.059 0.139 0.000 0.890 324 L HN 0.071 nan 8.230 nan 0.000 0.431 325 K N -0.687 119.792 120.400 0.132 0.000 2.057 325 K HA -0.039 4.280 4.320 -0.000 0.000 0.206 325 K C 2.006 178.688 176.600 0.137 0.000 1.050 325 K CA 1.101 57.471 56.287 0.138 0.000 0.935 325 K CB -0.720 31.853 32.500 0.123 0.000 0.715 325 K HN 0.548 nan 8.250 nan 0.000 0.439 326 G N 0.986 109.865 108.800 0.132 0.000 2.462 326 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 326 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 326 G C 1.503 176.456 174.900 0.088 0.000 1.121 326 G CA 1.290 46.455 45.100 0.109 0.000 0.758 326 G HN 0.429 nan 8.290 nan 0.000 0.559 327 S N -0.198 115.564 115.700 0.105 0.000 2.517 327 S HA 0.514 4.984 4.470 -0.000 0.000 0.214 327 S C 2.408 177.068 174.600 0.100 0.000 0.991 327 S CA 0.972 59.231 58.200 0.098 0.000 0.906 327 S CB 0.263 63.532 63.200 0.115 0.000 0.789 327 S HN 0.473 nan 8.310 nan 0.000 0.513 328 A N 2.089 124.980 122.820 0.119 0.000 1.892 328 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 328 A C 2.299 179.944 177.584 0.102 0.000 1.188 328 A CA 2.154 54.280 52.037 0.149 0.000 0.631 328 A CB -1.260 17.893 19.000 0.255 0.000 0.822 328 A HN 0.471 nan 8.150 nan 0.000 0.447 329 V N -0.235 119.695 119.914 0.027 0.000 2.323 329 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 329 V C 2.394 178.548 176.094 0.099 0.000 1.041 329 V CA 2.249 64.518 62.300 -0.051 0.000 1.025 329 V CB -0.887 30.834 31.823 -0.170 0.000 0.656 329 V HN 0.658 nan 8.190 nan 0.000 0.451 330 E N 0.504 120.750 120.200 0.077 0.000 2.077 330 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 330 E C 2.307 178.971 176.600 0.106 0.000 0.989 330 E CA 1.309 57.767 56.400 0.096 0.000 0.800 330 E CB -0.373 29.364 29.700 0.063 0.000 0.746 330 E HN 0.590 nan 8.360 nan 0.000 0.452 331 A N 1.302 124.175 122.820 0.088 0.000 1.902 331 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 331 A C 2.152 179.734 177.584 -0.004 0.000 1.181 331 A CA 1.521 53.612 52.037 0.090 0.000 0.623 331 A CB -0.514 18.554 19.000 0.113 0.000 0.818 331 A HN 0.283 nan 8.150 nan 0.000 0.443 332 M N -1.855 117.671 119.600 -0.123 0.000 2.117 332 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 332 M C 1.756 177.721 176.300 -0.558 0.000 1.065 332 M CA 1.903 56.904 55.300 -0.498 0.000 1.114 332 M CB -0.223 32.043 32.600 -0.558 0.000 1.361 332 M HN 0.354 nan 8.290 nan 0.000 0.408 333 F N 0.106 119.906 119.950 -0.250 0.000 2.206 333 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 333 F C 2.118 177.974 175.800 0.094 0.000 1.090 333 F CA 1.266 59.130 58.000 -0.226 0.000 1.323 333 F CB -0.376 38.227 39.000 -0.663 0.000 1.028 333 F HN 0.126 nan 8.300 nan 0.000 0.492 334 L N -0.120 121.253 121.223 0.251 0.000 2.056 334 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 334 L C 2.749 179.753 176.870 0.223 0.000 1.078 334 L CA 1.291 56.353 54.840 0.370 0.000 0.749 334 L CB -0.290 41.956 42.059 0.312 0.000 0.901 334 L HN 0.048 nan 8.230 nan 0.000 0.433 335 R N -0.891 119.664 120.500 0.092 0.000 2.081 335 R HA -0.155 4.184 4.340 -0.000 0.000 0.235 335 R C 2.250 178.533 176.300 -0.028 0.000 1.131 335 R CA 1.796 57.909 56.100 0.021 0.000 0.960 335 R CB -0.138 30.195 30.300 0.055 0.000 0.856 335 R HN 0.275 nan 8.270 nan 0.000 0.436 336 S N 0.369 116.047 115.700 -0.037 0.000 2.382 336 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 336 S C 1.923 176.325 174.600 -0.329 0.000 1.027 336 S CA 1.107 59.246 58.200 -0.101 0.000 0.991 336 S CB -0.138 62.965 63.200 -0.162 0.000 0.823 336 S HN 0.572 nan 8.310 nan 0.000 0.469 337 A N 1.358 124.072 122.820 -0.177 0.000 1.902 337 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 337 A C 2.045 179.532 177.584 -0.162 0.000 1.181 337 A CA 1.682 53.604 52.037 -0.192 0.000 0.623 337 A CB -0.573 18.550 19.000 0.206 0.000 0.818 337 A HN 0.595 nan 8.150 nan 0.000 0.443 338 E N -0.204 119.828 120.200 -0.279 0.000 2.072 338 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 338 E C 1.881 178.288 176.600 -0.323 0.000 0.985 338 E CA 1.190 57.198 56.400 -0.654 0.000 0.801 338 E CB -0.210 28.823 29.700 -1.112 0.000 0.750 338 E HN 0.668 nan 8.360 nan 0.000 0.452 339 I N 0.178 120.613 120.570 -0.224 0.000 2.226 339 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 339 I C 2.033 178.051 176.117 -0.165 0.000 1.100 339 I CA 0.939 62.132 61.300 -0.178 0.000 1.374 339 I CB -0.269 37.642 38.000 -0.148 0.000 1.057 339 I HN 0.112 nan 8.210 nan 0.000 0.413 340 F N 1.074 120.819 119.950 -0.342 0.000 2.171 340 F HA -0.187 4.340 4.527 -0.001 0.000 0.300 340 F C 2.419 178.133 175.800 -0.144 0.000 1.090 340 F CA 1.452 59.288 58.000 -0.273 0.000 1.293 340 F CB -0.492 38.217 39.000 -0.486 0.000 1.013 340 F HN 0.125 nan 8.300 nan 0.000 0.486 341 N N -0.146 118.579 118.700 0.041 0.000 2.290 341 N HA -0.055 4.685 4.740 -0.000 0.000 0.179 341 N C 1.453 176.965 175.510 0.003 0.000 1.016 341 N CA 0.995 54.072 53.050 0.045 0.000 0.871 341 N CB -0.010 38.526 38.487 0.080 0.000 0.987 341 N HN 0.333 nan 8.380 nan 0.000 0.431 342 K N 0.351 120.723 120.400 -0.047 0.000 2.348 342 K HA 0.170 4.489 4.320 -0.000 0.000 0.194 342 K C 1.266 177.823 176.600 -0.072 0.000 1.052 342 K CA 0.361 56.618 56.287 -0.051 0.000 1.004 342 K CB 0.681 33.144 32.500 -0.063 0.000 0.873 342 K HN -0.015 nan 8.250 nan 0.000 0.523 343 K N 0.099 120.436 120.400 -0.104 0.000 2.367 343 K HA 0.248 4.568 4.320 -0.000 0.000 0.198 343 K C 0.256 176.792 176.600 -0.107 0.000 1.132 343 K CA 0.047 56.270 56.287 -0.108 0.000 0.941 343 K CB 0.741 33.161 32.500 -0.134 0.000 1.052 343 K HN -0.090 nan 8.250 nan 0.000 0.507 344 L N 3.304 124.436 121.223 -0.151 0.000 2.307 344 L HA 0.357 4.697 4.340 -0.000 0.000 0.282 344 L C -2.340 174.472 176.870 -0.097 0.000 1.051 344 L CA -2.249 52.509 54.840 -0.138 0.000 0.804 344 L CB 0.950 42.826 42.059 -0.306 0.000 1.197 344 L HN -0.156 nan 8.230 nan 0.000 0.431 345 P HA 0.064 nan 4.420 nan 0.000 0.266 345 P C 0.435 177.658 177.300 -0.127 0.000 1.195 345 P CA 0.056 63.068 63.100 -0.147 0.000 0.768 345 P CB 0.747 32.238 31.700 -0.348 0.000 0.838 346 S N 2.171 117.827 115.700 -0.073 0.000 2.400 346 S HA -0.146 4.324 4.470 -0.000 0.000 0.232 346 S C 2.170 176.750 174.600 -0.033 0.000 1.025 346 S CA 1.668 59.863 58.200 -0.009 0.000 0.993 346 S CB -0.972 62.236 63.200 0.015 0.000 0.808 346 S HN 0.771 nan 8.310 nan 0.000 0.478 347 G N 1.393 110.116 108.800 -0.127 0.000 2.450 347 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 347 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 347 G C 1.088 175.932 174.900 -0.093 0.000 1.130 347 G CA 0.828 45.841 45.100 -0.145 0.000 0.760 347 G HN 0.529 nan 8.290 nan 0.000 0.557 348 H N 0.024 119.074 119.070 -0.033 0.000 2.548 348 H HA 0.212 4.767 4.556 -0.000 0.000 0.268 348 H C 2.576 177.883 175.328 -0.036 0.000 0.975 348 H CA 0.753 56.772 56.048 -0.049 0.000 1.195 348 H CB 0.244 29.946 29.762 -0.100 0.000 1.397 348 H HN 0.285 nan 8.280 nan 0.000 0.572 349 S N 0.402 116.160 115.700 0.097 0.000 2.388 349 S HA -0.077 4.392 4.470 -0.000 0.000 0.223 349 S C 1.447 176.228 174.600 0.302 0.000 1.034 349 S CA 0.794 59.132 58.200 0.230 0.000 0.963 349 S CB 0.167 63.574 63.200 0.345 0.000 0.827 349 S HN 0.461 nan 8.310 nan 0.000 0.481 350 D N 1.443 121.938 120.400 0.158 0.000 2.219 350 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 350 D C 1.588 177.934 176.300 0.078 0.000 0.970 350 D CA 0.426 54.470 54.000 0.073 0.000 0.851 350 D CB -0.224 40.597 40.800 0.035 0.000 0.943 350 D HN 0.212 nan 8.370 nan 0.000 0.488 351 L N 0.296 121.587 121.223 0.113 0.000 2.072 351 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 351 L C 2.181 179.135 176.870 0.139 0.000 1.079 351 L CA 0.890 55.796 54.840 0.110 0.000 0.752 351 L CB -0.883 41.249 42.059 0.122 0.000 0.906 351 L HN 0.031 nan 8.230 nan 0.000 0.436 352 L N -0.443 120.902 121.223 0.204 0.000 2.141 352 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 352 L C 2.540 179.626 176.870 0.361 0.000 1.094 352 L CA 1.407 56.418 54.840 0.285 0.000 0.763 352 L CB -0.768 41.506 42.059 0.359 0.000 0.908 352 L HN 0.412 nan 8.230 nan 0.000 0.437 353 E N -0.521 119.864 120.200 0.308 0.000 2.072 353 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 353 E C 2.059 178.689 176.600 0.051 0.000 0.985 353 E CA 1.228 57.664 56.400 0.059 0.000 0.801 353 E CB 0.000 29.351 29.700 -0.582 0.000 0.750 353 E HN 0.608 nan 8.360 nan 0.000 0.452 354 E N 0.302 120.531 120.200 0.049 0.000 2.106 354 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 354 E C 2.221 178.876 176.600 0.090 0.000 0.984 354 E CA 0.895 57.325 56.400 0.049 0.000 0.806 354 E CB -0.067 29.657 29.700 0.039 0.000 0.750 354 E HN 0.006 nan 8.360 nan 0.000 0.458 355 R N 1.053 121.625 120.500 0.120 0.000 2.073 355 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 355 R C 2.341 178.737 176.300 0.160 0.000 1.134 355 R CA 1.557 57.734 56.100 0.129 0.000 0.952 355 R CB -0.702 29.677 30.300 0.130 0.000 0.850 355 R HN 0.402 nan 8.270 nan 0.000 0.433 356 I N 0.972 121.669 120.570 0.213 0.000 2.439 356 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 356 I C 1.695 177.944 176.117 0.221 0.000 1.139 356 I CA 1.096 62.544 61.300 0.246 0.000 1.438 356 I CB -0.093 38.110 38.000 0.340 0.000 1.085 356 I HN 0.271 nan 8.210 nan 0.000 0.427 357 R N 0.520 121.127 120.500 0.178 0.000 2.280 357 R HA -0.013 4.326 4.340 -0.000 0.000 0.207 357 R C 0.242 176.612 176.300 0.118 0.000 1.043 357 R CA 0.839 57.024 56.100 0.142 0.000 1.006 357 R CB -0.642 29.715 30.300 0.095 0.000 0.885 357 R HN 0.397 nan 8.270 nan 0.000 0.467 358 N N 1.211 119.981 118.700 0.116 0.000 2.538 358 N HA 0.014 4.754 4.740 -0.000 0.000 0.291 358 N C 0.018 175.602 175.510 0.124 0.000 1.323 358 N CA 0.218 53.327 53.050 0.099 0.000 0.934 358 N CB 1.494 40.027 38.487 0.077 0.000 1.255 358 N HN 0.295 nan 8.380 nan 0.000 0.509 359 S N -1.517 114.282 115.700 0.164 0.000 2.540 359 S HA 0.349 4.818 4.470 -0.000 0.000 0.222 359 S C 1.394 176.148 174.600 0.256 0.000 1.008 359 S CA 0.527 58.858 58.200 0.220 0.000 0.939 359 S CB 0.540 63.893 63.200 0.254 0.000 0.865 359 S HN 0.385 nan 8.310 nan 0.000 0.499 360 G N 1.462 110.360 108.800 0.163 0.000 2.284 360 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 360 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 360 G C 0.074 175.025 174.900 0.085 0.000 1.009 360 G CA -0.135 45.000 45.100 0.059 0.000 0.625 360 G HN 0.538 nan 8.290 nan 0.000 0.501 361 I N 2.624 123.344 120.570 0.251 0.000 2.752 361 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 361 I C 1.419 177.639 176.117 0.171 0.000 1.188 361 I CA 0.734 62.182 61.300 0.246 0.000 1.427 361 I CB 1.153 39.332 38.000 0.299 0.000 1.365 361 I HN 0.472 nan 8.210 nan 0.000 0.585 362 S N 4.615 120.401 115.700 0.142 0.000 2.738 362 S HA 0.279 4.749 4.470 -0.000 0.000 0.284 362 S C 0.037 174.738 174.600 0.168 0.000 1.146 362 S CA -0.873 57.403 58.200 0.126 0.000 0.997 362 S CB 1.760 65.005 63.200 0.076 0.000 1.081 362 S HN 0.574 nan 8.310 nan 0.000 0.553 363 D N -0.133 120.336 120.400 0.115 0.000 2.169 363 D HA 0.087 4.727 4.640 -0.000 0.000 0.253 363 D C 1.108 177.466 176.300 0.097 0.000 1.257 363 D CA 0.802 54.861 54.000 0.099 0.000 0.976 363 D CB -0.047 40.788 40.800 0.059 0.000 1.195 363 D HN 0.880 nan 8.370 nan 0.000 0.534 364 E N -1.981 118.246 120.200 0.046 0.000 5.229 364 E HA -0.366 3.984 4.350 -0.000 0.000 0.167 364 E C 1.327 177.932 176.600 0.008 0.000 1.240 364 E CA 1.816 58.228 56.400 0.019 0.000 2.124 364 E CB -0.827 28.908 29.700 0.058 0.000 1.848 364 E HN 0.549 nan 8.360 nan 0.000 0.388 365 Y N -0.006 120.283 120.300 -0.018 0.000 2.314 365 Y HA 0.217 4.767 4.550 -0.000 0.000 0.294 365 Y C 2.114 178.052 175.900 0.063 0.000 1.139 365 Y CA 1.422 59.530 58.100 0.013 0.000 1.162 365 Y CB -0.034 38.504 38.460 0.130 0.000 1.121 365 Y HN 0.036 nan 8.280 nan 0.000 0.529 366 I N -0.425 120.310 120.570 0.274 0.000 2.179 366 I HA -0.323 3.846 4.170 -0.000 0.000 0.242 366 I C 2.165 178.398 176.117 0.194 0.000 1.088 366 I CA 1.907 63.361 61.300 0.257 0.000 1.357 366 I CB -0.649 37.542 38.000 0.318 0.000 1.051 366 I HN 0.197 nan 8.210 nan 0.000 0.409 367 T N 0.987 115.603 114.554 0.103 0.000 2.708 367 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 367 T C -0.452 174.257 174.700 0.015 0.000 1.037 367 T CA 1.561 63.702 62.100 0.069 0.000 1.146 367 T CB -1.103 67.782 68.868 0.028 0.000 0.865 367 T HN 0.240 nan 8.240 nan 0.000 0.435 368 P HA 0.022 nan 4.420 nan 0.000 0.219 368 P C 1.697 179.033 177.300 0.060 0.000 1.150 368 P CA 0.752 63.773 63.100 -0.131 0.000 0.814 368 P CB -0.161 31.192 31.700 -0.579 0.000 0.787 369 M N -1.412 118.158 119.600 -0.050 0.000 2.115 369 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 369 M C 1.646 177.520 176.300 -0.710 0.000 1.071 369 M CA 2.239 57.301 55.300 -0.397 0.000 1.100 369 M CB -0.641 31.657 32.600 -0.504 0.000 1.292 369 M HN -0.177 nan 8.290 nan 0.000 0.415 370 F N -0.284 119.444 119.950 -0.370 0.000 2.293 370 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 370 F C 2.948 178.695 175.800 -0.089 0.000 1.086 370 F CA 1.485 59.328 58.000 -0.262 0.000 1.375 370 F CB -0.781 38.176 39.000 -0.071 0.000 1.045 370 F HN 0.286 nan 8.300 nan 0.000 0.516 371 S N -0.107 115.660 115.700 0.112 0.000 2.368 371 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 371 S C 2.087 176.770 174.600 0.137 0.000 1.030 371 S CA 1.244 59.516 58.200 0.119 0.000 0.999 371 S CB -0.636 62.623 63.200 0.097 0.000 0.844 371 S HN 0.377 nan 8.310 nan 0.000 0.459 372 F N 1.319 121.268 119.950 -0.001 0.000 2.134 372 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 372 F C 1.786 177.647 175.800 0.102 0.000 1.097 372 F CA 1.451 59.485 58.000 0.058 0.000 1.264 372 F CB -0.688 38.380 39.000 0.113 0.000 1.001 372 F HN 0.252 nan 8.300 nan 0.000 0.479 373 Y N 0.784 121.001 120.300 -0.138 0.000 2.165 373 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 373 Y C 2.384 178.191 175.900 -0.154 0.000 1.155 373 Y CA 1.103 59.050 58.100 -0.255 0.000 1.164 373 Y CB -1.186 37.089 38.460 -0.308 0.000 0.978 373 Y HN -0.001 nan 8.280 nan 0.000 0.513 374 K N -0.218 120.250 120.400 0.113 0.000 2.025 374 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 374 K C 2.515 179.122 176.600 0.011 0.000 1.049 374 K CA 1.172 57.510 56.287 0.086 0.000 0.933 374 K CB -1.001 31.563 32.500 0.106 0.000 0.714 374 K HN 0.214 nan 8.250 nan 0.000 0.438 375 S N 0.925 116.608 115.700 -0.027 0.000 2.359 375 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 375 S C 1.999 176.532 174.600 -0.112 0.000 1.035 375 S CA 1.234 59.406 58.200 -0.047 0.000 1.018 375 S CB -0.213 62.986 63.200 -0.002 0.000 0.876 375 S HN 0.324 nan 8.310 nan 0.000 0.448 376 I N 0.710 121.112 120.570 -0.279 0.000 2.617 376 I HA 0.071 4.241 4.170 -0.000 0.000 0.256 376 I C 2.218 178.273 176.117 -0.103 0.000 1.167 376 I CA 0.854 62.000 61.300 -0.257 0.000 1.469 376 I CB -0.528 37.178 38.000 -0.491 0.000 1.098 376 I HN 0.460 nan 8.210 nan 0.000 0.436 377 G N 0.069 108.840 108.800 -0.049 0.000 2.450 377 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 377 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 377 G C 1.412 176.328 174.900 0.028 0.000 1.130 377 G CA 0.597 45.714 45.100 0.029 0.000 0.760 377 G HN 0.450 nan 8.290 nan 0.000 0.557 378 E N -0.172 120.036 120.200 0.013 0.000 2.265 378 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 378 E C 2.229 178.849 176.600 0.034 0.000 0.996 378 E CA 0.219 56.633 56.400 0.023 0.000 0.832 378 E CB -0.107 29.605 29.700 0.020 0.000 0.756 378 E HN 0.418 nan 8.360 nan 0.000 0.491 379 L N 0.408 121.650 121.223 0.031 0.000 2.492 379 L HA 0.008 4.347 4.340 -0.000 0.000 0.223 379 L C 0.334 177.268 176.870 0.106 0.000 1.132 379 L CA 0.269 55.166 54.840 0.095 0.000 0.850 379 L CB -0.201 41.892 42.059 0.056 0.000 0.966 379 L HN 0.039 nan 8.230 nan 0.000 0.454 380 K N 0.394 120.825 120.400 0.053 0.000 3.156 380 K HA -0.206 4.114 4.320 -0.000 0.000 0.266 380 K C -0.044 176.582 176.600 0.043 0.000 0.966 380 K CA 0.498 56.811 56.287 0.043 0.000 0.719 380 K CB -1.678 30.828 32.500 0.011 0.000 1.333 380 K HN 0.342 nan 8.250 nan 0.000 0.468 381 M N 0.986 120.603 119.600 0.029 0.000 2.248 381 M HA -0.009 4.471 4.480 -0.000 0.000 0.337 381 M C 1.427 177.756 176.300 0.049 0.000 1.121 381 M CA 0.510 55.799 55.300 -0.018 0.000 1.155 381 M CB 0.500 32.887 32.600 -0.354 0.000 1.514 381 M HN 0.306 nan 8.290 nan 0.000 0.452 382 T N -1.271 113.271 114.554 -0.020 0.000 2.816 382 T HA 0.092 4.442 4.350 -0.000 0.000 0.282 382 T C 0.788 175.539 174.700 0.084 0.000 0.993 382 T CA -0.687 61.373 62.100 -0.068 0.000 0.994 382 T CB 1.062 69.678 68.868 -0.420 0.000 1.025 382 T HN 0.798 nan 8.240 nan 0.000 0.529 383 Q N 0.076 119.920 119.800 0.073 0.000 2.096 383 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 383 Q C 2.069 178.089 176.000 0.034 0.000 0.982 383 Q CA 1.913 57.787 55.803 0.119 0.000 0.850 383 Q CB -0.166 28.631 28.738 0.099 0.000 0.901 383 Q HN 0.871 nan 8.270 nan 0.000 0.422 384 E N 0.176 120.393 120.200 0.029 0.000 2.077 384 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 384 E C 1.914 178.527 176.600 0.023 0.000 0.989 384 E CA 1.364 57.794 56.400 0.049 0.000 0.800 384 E CB 0.029 29.844 29.700 0.191 0.000 0.746 384 E HN 0.442 nan 8.360 nan 0.000 0.452 385 E N -0.130 120.092 120.200 0.037 0.000 2.072 385 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 385 E C 1.795 178.362 176.600 -0.056 0.000 0.985 385 E CA 0.965 57.371 56.400 0.009 0.000 0.801 385 E CB -0.107 29.593 29.700 0.000 0.000 0.750 385 E HN 0.294 nan 8.360 nan 0.000 0.452 386 Y N 0.563 120.806 120.300 -0.095 0.000 2.181 386 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 386 Y C 2.340 178.036 175.900 -0.340 0.000 1.146 386 Y CA 1.235 59.257 58.100 -0.131 0.000 1.164 386 Y CB -0.406 38.014 38.460 -0.068 0.000 0.982 386 Y HN 0.061 nan 8.280 nan 0.000 0.515 387 A N -0.332 122.191 122.820 -0.496 0.000 1.877 387 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 387 A C 2.189 179.683 177.584 -0.150 0.000 1.186 387 A CA 1.411 52.917 52.037 -0.884 0.000 0.620 387 A CB -0.853 17.628 19.000 -0.865 0.000 0.822 387 A HN 0.361 nan 8.150 nan 0.000 0.443 388 L N -1.065 120.136 121.223 -0.036 0.000 2.056 388 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 388 L C 2.520 179.445 176.870 0.091 0.000 1.078 388 L CA 1.542 56.427 54.840 0.075 0.000 0.749 388 L CB -1.172 40.934 42.059 0.079 0.000 0.901 388 L HN 0.461 nan 8.230 nan 0.000 0.433 389 L N -0.374 120.879 121.223 0.051 0.000 2.083 389 L HA -0.180 4.159 4.340 -0.000 0.000 0.209 389 L C 2.402 179.344 176.870 0.119 0.000 1.083 389 L CA 1.778 56.654 54.840 0.061 0.000 0.752 389 L CB -0.624 41.438 42.059 0.006 0.000 0.899 389 L HN 0.179 nan 8.230 nan 0.000 0.433 390 T N -0.448 114.196 114.554 0.151 0.000 2.737 390 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 390 T C 1.911 176.805 174.700 0.323 0.000 1.038 390 T CA 1.273 63.518 62.100 0.241 0.000 1.144 390 T CB -0.484 68.532 68.868 0.246 0.000 0.866 390 T HN 0.506 nan 8.240 nan 0.000 0.434 391 A N 1.055 124.096 122.820 0.370 0.000 1.902 391 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 391 A C 2.276 179.953 177.584 0.155 0.000 1.181 391 A CA 1.246 53.433 52.037 0.250 0.000 0.623 391 A CB -0.807 18.302 19.000 0.182 0.000 0.818 391 A HN 0.519 nan 8.150 nan 0.000 0.443 392 I N -0.605 120.050 120.570 0.142 0.000 2.286 392 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 392 I C 2.318 178.497 176.117 0.103 0.000 1.115 392 I CA 0.945 62.311 61.300 0.110 0.000 1.392 392 I CB -0.186 37.872 38.000 0.096 0.000 1.065 392 I HN 0.156 nan 8.210 nan 0.000 0.418 393 V N 0.984 120.968 119.914 0.116 0.000 2.343 393 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 393 V C 2.247 178.411 176.094 0.116 0.000 1.051 393 V CA 1.894 64.259 62.300 0.107 0.000 1.036 393 V CB -0.349 31.547 31.823 0.122 0.000 0.654 393 V HN 0.330 nan 8.190 nan 0.000 0.451 394 I N -0.552 120.101 120.570 0.139 0.000 2.286 394 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 394 I C 1.215 177.420 176.117 0.146 0.000 1.104 394 I CA 1.271 62.652 61.300 0.135 0.000 1.397 394 I CB -0.078 37.990 38.000 0.112 0.000 1.072 394 I HN 0.188 nan 8.210 nan 0.000 0.417 395 L N 1.377 122.682 121.223 0.136 0.000 2.727 395 L HA 0.142 4.481 4.340 -0.000 0.000 0.237 395 L C 0.052 176.982 176.870 0.100 0.000 1.370 395 L CA -0.185 54.738 54.840 0.138 0.000 1.248 395 L CB -0.597 41.542 42.059 0.132 0.000 1.556 395 L HN 0.041 nan 8.230 nan 0.000 0.420 396 S N 1.843 117.599 115.700 0.093 0.000 2.430 396 S HA 0.216 4.686 4.470 -0.000 0.000 0.289 396 S C -1.327 173.306 174.600 0.056 0.000 1.143 396 S CA -0.971 57.268 58.200 0.066 0.000 1.067 396 S CB 1.120 64.355 63.200 0.058 0.000 0.964 396 S HN 0.236 nan 8.310 nan 0.000 0.485 397 P HA -0.056 nan 4.420 nan 0.000 0.237 397 P C 0.528 177.841 177.300 0.021 0.000 1.178 397 P CA 0.742 63.861 63.100 0.032 0.000 0.766 397 P CB 0.019 31.735 31.700 0.026 0.000 0.876 398 D N -1.533 118.877 120.400 0.018 0.000 2.342 398 D HA 0.015 4.655 4.640 -0.000 0.000 0.221 398 D C 0.306 176.603 176.300 -0.005 0.000 1.101 398 D CA -0.333 53.668 54.000 0.002 0.000 0.837 398 D CB 0.140 40.938 40.800 -0.003 0.000 0.938 398 D HN -0.084 nan 8.370 nan 0.000 0.508 399 R N 1.132 121.641 120.500 0.014 0.000 2.694 399 R HA 0.144 4.483 4.340 -0.000 0.000 0.268 399 R C 0.459 176.746 176.300 -0.022 0.000 1.061 399 R CA -0.226 55.885 56.100 0.017 0.000 1.133 399 R CB 0.192 30.531 30.300 0.065 0.000 1.020 399 R HN 0.282 nan 8.270 nan 0.000 0.475 400 Q N 0.462 120.219 119.800 -0.072 0.000 2.432 400 Q HA -0.054 4.286 4.340 -0.000 0.000 0.264 400 Q C -0.394 175.522 176.000 -0.139 0.000 1.035 400 Q CA 0.623 56.249 55.803 -0.294 0.000 0.908 400 Q CB 0.170 28.585 28.738 -0.539 0.000 1.280 400 Q HN 0.502 nan 8.270 nan 0.000 0.455 401 Y N -0.661 119.649 120.300 0.017 0.000 4.929 401 Y HA -0.270 4.280 4.550 -0.000 0.000 0.253 401 Y C -0.129 175.780 175.900 0.015 0.000 0.946 401 Y CA 0.004 58.114 58.100 0.017 0.000 1.905 401 Y CB -1.712 36.761 38.460 0.022 0.000 1.400 401 Y HN 0.454 nan 8.280 nan 0.000 0.531 402 I N 2.469 123.102 120.570 0.105 0.000 2.587 402 I HA -0.059 4.110 4.170 -0.000 0.000 0.284 402 I C 1.419 177.564 176.117 0.047 0.000 1.134 402 I CA 0.394 61.736 61.300 0.070 0.000 1.410 402 I CB 1.112 39.138 38.000 0.043 0.000 1.392 402 I HN 0.328 nan 8.210 nan 0.000 0.545 403 K N 3.104 123.529 120.400 0.041 0.000 2.211 403 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 403 K C 0.281 176.886 176.600 0.009 0.000 1.052 403 K CA 0.643 56.945 56.287 0.026 0.000 0.973 403 K CB 0.269 32.783 32.500 0.023 0.000 0.766 403 K HN 0.457 nan 8.250 nan 0.000 0.466 404 D N 0.724 121.126 120.400 0.003 0.000 2.460 404 D HA 0.145 4.785 4.640 -0.000 0.000 0.268 404 D C 0.297 176.596 176.300 -0.002 0.000 1.153 404 D CA -0.197 53.800 54.000 -0.005 0.000 0.929 404 D CB 0.486 41.277 40.800 -0.015 0.000 1.015 404 D HN -0.059 nan 8.370 nan 0.000 0.502 405 R N 1.218 121.720 120.500 0.003 0.000 2.115 405 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 405 R C 1.727 178.031 176.300 0.006 0.000 1.100 405 R CA 1.205 57.309 56.100 0.007 0.000 0.980 405 R CB 0.214 30.518 30.300 0.006 0.000 0.875 405 R HN 0.347 nan 8.270 nan 0.000 0.445 406 E N 1.341 121.543 120.200 0.003 0.000 2.106 406 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 406 E C 1.823 178.425 176.600 0.003 0.000 0.984 406 E CA 1.530 57.933 56.400 0.004 0.000 0.806 406 E CB -0.313 29.388 29.700 0.002 0.000 0.750 406 E HN 0.224 nan 8.360 nan 0.000 0.458 407 A N 1.015 123.833 122.820 -0.004 0.000 1.933 407 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 407 A C 2.512 180.094 177.584 -0.004 0.000 1.175 407 A CA 1.739 53.770 52.037 -0.009 0.000 0.628 407 A CB -0.822 18.163 19.000 -0.025 0.000 0.814 407 A HN 0.207 nan 8.150 nan 0.000 0.444 408 V N 0.012 119.927 119.914 0.001 0.000 2.358 408 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 408 V C 2.480 178.592 176.094 0.031 0.000 1.047 408 V CA 2.143 64.454 62.300 0.018 0.000 1.035 408 V CB -0.812 31.028 31.823 0.028 0.000 0.658 408 V HN 0.804 nan 8.190 nan 0.000 0.452 409 E N 0.705 120.920 120.200 0.026 0.000 2.097 409 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 409 E C 2.176 178.795 176.600 0.032 0.000 1.000 409 E CA 1.619 58.037 56.400 0.030 0.000 0.804 409 E CB -0.108 29.606 29.700 0.023 0.000 0.740 409 E HN 0.575 nan 8.360 nan 0.000 0.454 410 K N -0.071 120.343 120.400 0.024 0.000 2.209 410 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 410 K C 2.096 178.715 176.600 0.032 0.000 1.048 410 K CA 0.846 57.148 56.287 0.024 0.000 0.940 410 K CB 0.055 32.564 32.500 0.015 0.000 0.729 410 K HN 0.273 nan 8.250 nan 0.000 0.451 411 L N 0.089 121.335 121.223 0.037 0.000 2.249 411 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 411 L C 2.605 179.511 176.870 0.061 0.000 1.090 411 L CA 0.752 55.621 54.840 0.050 0.000 0.802 411 L CB -0.168 41.925 42.059 0.057 0.000 0.947 411 L HN 0.243 nan 8.230 nan 0.000 0.453 412 Q N 0.144 119.981 119.800 0.061 0.000 2.137 412 Q HA -0.199 4.140 4.340 -0.000 0.000 0.198 412 Q C 1.961 178.004 176.000 0.071 0.000 0.960 412 Q CA 1.036 56.882 55.803 0.071 0.000 0.847 412 Q CB 0.332 29.111 28.738 0.069 0.000 0.915 412 Q HN 0.233 nan 8.270 nan 0.000 0.448 413 E N 0.343 120.579 120.200 0.060 0.000 2.097 413 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 413 E C -1.008 175.626 176.600 0.056 0.000 1.000 413 E CA 1.564 57.999 56.400 0.059 0.000 0.804 413 E CB -0.891 28.836 29.700 0.045 0.000 0.740 413 E HN 0.408 nan 8.360 nan 0.000 0.454 414 P HA -0.102 nan 4.420 nan 0.000 0.218 414 P C 1.166 178.500 177.300 0.056 0.000 1.149 414 P CA 1.044 64.172 63.100 0.047 0.000 0.817 414 P CB -0.004 31.725 31.700 0.048 0.000 0.785 415 L N -1.752 119.514 121.223 0.072 0.000 2.095 415 L HA -0.079 4.260 4.340 -0.000 0.000 0.204 415 L C 2.462 179.393 176.870 0.101 0.000 1.080 415 L CA 0.979 55.870 54.840 0.086 0.000 0.759 415 L CB -0.990 41.126 42.059 0.094 0.000 0.914 415 L HN -0.070 nan 8.230 nan 0.000 0.439 416 L N -0.152 121.142 121.223 0.118 0.000 2.042 416 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 416 L C 2.293 179.216 176.870 0.089 0.000 1.076 416 L CA 1.186 56.138 54.840 0.186 0.000 0.749 416 L CB -0.572 41.608 42.059 0.201 0.000 0.893 416 L HN 0.287 nan 8.230 nan 0.000 0.432 417 D N -0.495 119.920 120.400 0.025 0.000 2.097 417 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 417 D C 2.338 178.596 176.300 -0.070 0.000 0.989 417 D CA 1.187 55.155 54.000 -0.053 0.000 0.827 417 D CB -0.301 40.484 40.800 -0.024 0.000 0.966 417 D HN 0.100 nan 8.370 nan 0.000 0.456 418 V N 1.107 121.016 119.914 -0.008 0.000 2.343 418 V HA -0.213 3.906 4.120 -0.000 0.000 0.247 418 V C 2.456 178.544 176.094 -0.011 0.000 1.051 418 V CA 1.064 63.364 62.300 -0.002 0.000 1.036 418 V CB -0.411 31.438 31.823 0.044 0.000 0.654 418 V HN 0.130 nan 8.190 nan 0.000 0.451 419 L N -0.023 121.221 121.223 0.035 0.000 2.056 419 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 419 L C 2.497 179.349 176.870 -0.030 0.000 1.078 419 L CA 2.200 57.095 54.840 0.091 0.000 0.749 419 L CB -0.808 41.399 42.059 0.247 0.000 0.901 419 L HN 0.400 nan 8.230 nan 0.000 0.433 420 Q N -0.779 118.791 119.800 -0.383 0.000 2.096 420 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 420 Q C 1.962 177.750 176.000 -0.353 0.000 0.982 420 Q CA 1.593 56.871 55.803 -0.875 0.000 0.850 420 Q CB 0.036 28.017 28.738 -1.263 0.000 0.901 420 Q HN 0.399 nan 8.270 nan 0.000 0.422 421 K N 0.461 120.722 120.400 -0.232 0.000 2.057 421 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 421 K C 2.170 178.675 176.600 -0.157 0.000 1.049 421 K CA 0.858 57.045 56.287 -0.166 0.000 0.931 421 K CB -0.404 32.017 32.500 -0.131 0.000 0.714 421 K HN 0.331 nan 8.250 nan 0.000 0.440 422 L N 0.454 121.608 121.223 -0.116 0.000 2.083 422 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 422 L C 2.654 179.520 176.870 -0.006 0.000 1.083 422 L CA 0.982 55.758 54.840 -0.106 0.000 0.752 422 L CB -0.534 41.552 42.059 0.044 0.000 0.899 422 L HN 0.163 nan 8.230 nan 0.000 0.433 423 C N -0.355 118.994 119.300 0.083 0.000 2.425 423 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 423 C C 2.859 177.911 174.990 0.103 0.000 1.280 423 C CA 1.014 60.173 59.018 0.235 0.000 1.744 423 C CB -0.667 27.253 27.740 0.299 0.000 1.989 423 C HN 0.449 nan 8.230 nan 0.000 0.491 424 K N 0.541 120.933 120.400 -0.013 0.000 2.167 424 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 424 K C 1.774 178.315 176.600 -0.099 0.000 1.052 424 K CA 1.035 57.294 56.287 -0.045 0.000 0.956 424 K CB -0.154 32.304 32.500 -0.070 0.000 0.735 424 K HN 0.438 nan 8.250 nan 0.000 0.451 425 I N 0.272 120.722 120.570 -0.200 0.000 2.202 425 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 425 I C 1.601 177.540 176.117 -0.296 0.000 1.091 425 I CA 1.482 62.581 61.300 -0.336 0.000 1.368 425 I CB -0.154 37.430 38.000 -0.693 0.000 1.058 425 I HN 0.312 nan 8.210 nan 0.000 0.410 426 H N -0.631 118.397 119.070 -0.069 0.000 2.544 426 H HA 0.128 4.685 4.556 0.001 0.000 0.269 426 H C 0.461 175.740 175.328 -0.081 0.000 0.970 426 H CA 0.339 56.357 56.048 -0.050 0.000 1.219 426 H CB 0.404 30.152 29.762 -0.024 0.000 1.421 426 H HN 0.290 nan 8.280 nan 0.000 0.555 427 Q N 0.553 120.349 119.800 -0.006 0.000 3.180 427 Q HA 0.098 4.438 4.340 -0.000 0.000 0.317 427 Q C -2.100 173.871 176.000 -0.049 0.000 0.824 427 Q CA -1.255 54.495 55.803 -0.089 0.000 0.926 427 Q CB 1.625 30.177 28.738 -0.311 0.000 1.487 427 Q HN 0.306 nan 8.270 nan 0.000 0.389 428 P HA -0.238 nan 4.420 nan 0.000 0.221 428 P C 0.930 178.222 177.300 -0.013 0.000 1.145 428 P CA 1.410 64.497 63.100 -0.022 0.000 0.795 428 P CB 0.378 32.063 31.700 -0.025 0.000 0.775 429 E N 0.439 120.628 120.200 -0.018 0.000 2.481 429 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 429 E C 0.223 176.821 176.600 -0.003 0.000 1.047 429 E CA 0.266 56.660 56.400 -0.010 0.000 0.867 429 E CB -0.947 28.745 29.700 -0.013 0.000 0.858 429 E HN 0.319 nan 8.360 nan 0.000 0.513 430 N N 1.350 120.048 118.700 -0.004 0.000 2.898 430 N HA 0.196 4.936 4.740 -0.000 0.000 0.245 430 N C -2.188 173.362 175.510 0.066 0.000 1.185 430 N CA -1.766 51.297 53.050 0.021 0.000 0.879 430 N CB 1.216 39.695 38.487 -0.012 0.000 1.157 430 N HN -0.189 nan 8.380 nan 0.000 0.503 431 P HA -0.180 nan 4.420 nan 0.000 0.225 431 P C 0.677 178.037 177.300 0.100 0.000 1.148 431 P CA 1.029 64.169 63.100 0.067 0.000 0.779 431 P CB 0.116 31.841 31.700 0.042 0.000 0.780 432 Q N -1.881 117.984 119.800 0.108 0.000 2.319 432 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 432 Q C 1.554 177.646 176.000 0.155 0.000 0.896 432 Q CA 0.039 55.909 55.803 0.112 0.000 0.942 432 Q CB -0.718 28.065 28.738 0.075 0.000 1.083 432 Q HN 0.234 nan 8.270 nan 0.000 0.510 433 H N 0.864 119.979 119.070 0.074 0.000 2.352 433 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 433 H C 1.373 176.770 175.328 0.115 0.000 1.097 433 H CA 2.146 58.238 56.048 0.072 0.000 1.311 433 H CB -0.293 29.508 29.762 0.065 0.000 1.377 433 H HN 0.404 nan 8.280 nan 0.000 0.504 434 F N 0.738 120.660 119.950 -0.046 0.000 2.134 434 F HA -0.101 4.427 4.527 0.001 0.000 0.299 434 F C 2.498 178.236 175.800 -0.103 0.000 1.097 434 F CA 1.531 59.461 58.000 -0.117 0.000 1.264 434 F CB -0.944 38.034 39.000 -0.037 0.000 1.001 434 F HN 0.263 nan 8.300 nan 0.000 0.479 435 A N -0.439 122.372 122.820 -0.015 0.000 1.940 435 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 435 A C 2.331 179.814 177.584 -0.168 0.000 1.176 435 A CA 1.836 53.794 52.037 -0.132 0.000 0.631 435 A CB -1.723 17.277 19.000 0.000 0.000 0.814 435 A HN 0.582 nan 8.150 nan 0.000 0.446 436 C N -0.719 118.510 119.300 -0.119 0.000 2.425 436 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 436 C C 2.532 177.416 174.990 -0.178 0.000 1.280 436 C CA 0.635 59.588 59.018 -0.108 0.000 1.744 436 C CB -1.232 26.482 27.740 -0.043 0.000 1.989 436 C HN 0.552 nan 8.230 nan 0.000 0.491 437 L N 0.614 121.659 121.223 -0.297 0.000 2.017 437 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 437 L C 2.472 179.191 176.870 -0.253 0.000 1.073 437 L CA 1.890 56.552 54.840 -0.297 0.000 0.745 437 L CB -1.478 40.365 42.059 -0.360 0.000 0.894 437 L HN 0.396 nan 8.230 nan 0.000 0.432 438 L N -0.674 120.328 121.223 -0.369 0.000 2.042 438 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 438 L C 2.617 179.394 176.870 -0.155 0.000 1.076 438 L CA 1.353 56.014 54.840 -0.298 0.000 0.749 438 L CB -1.240 40.576 42.059 -0.405 0.000 0.893 438 L HN 0.345 nan 8.230 nan 0.000 0.432 439 G N -0.168 108.552 108.800 -0.133 0.000 2.446 439 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 439 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 439 G C 1.624 176.513 174.900 -0.019 0.000 1.168 439 G CA 0.410 45.471 45.100 -0.066 0.000 0.771 439 G HN 0.171 nan 8.290 nan 0.000 0.551 440 R N -0.270 120.226 120.500 -0.007 0.000 2.193 440 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 440 R C 2.384 178.766 176.300 0.138 0.000 1.110 440 R CA 0.175 56.329 56.100 0.090 0.000 0.988 440 R CB -1.057 29.293 30.300 0.083 0.000 0.871 440 R HN 0.354 nan 8.270 nan 0.000 0.458 441 L N 0.031 121.283 121.223 0.049 0.000 2.131 441 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 441 L C 1.902 178.784 176.870 0.021 0.000 1.092 441 L CA 1.771 56.636 54.840 0.042 0.000 0.759 441 L CB -0.815 41.239 42.059 -0.008 0.000 0.903 441 L HN 0.149 nan 8.230 nan 0.000 0.435 442 T N -1.284 113.274 114.554 0.006 0.000 2.708 442 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 442 T C 1.799 176.484 174.700 -0.026 0.000 1.037 442 T CA 1.547 63.638 62.100 -0.016 0.000 1.146 442 T CB -0.071 68.785 68.868 -0.020 0.000 0.865 442 T HN 0.415 nan 8.240 nan 0.000 0.435 443 E N 0.268 120.484 120.200 0.026 0.000 2.110 443 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 443 E C 2.143 178.695 176.600 -0.081 0.000 0.988 443 E CA 0.760 57.177 56.400 0.028 0.000 0.804 443 E CB -0.157 29.677 29.700 0.223 0.000 0.745 443 E HN 0.262 nan 8.360 nan 0.000 0.458 444 L N 1.226 122.425 121.223 -0.040 0.000 2.083 444 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 444 L C 2.148 178.958 176.870 -0.100 0.000 1.083 444 L CA 1.637 56.375 54.840 -0.169 0.000 0.752 444 L CB -0.188 41.853 42.059 -0.031 0.000 0.899 444 L HN -0.005 nan 8.230 nan 0.000 0.433 445 R N -1.052 119.388 120.500 -0.099 0.000 2.189 445 R HA -0.091 4.249 4.340 -0.000 0.000 0.223 445 R C 2.074 178.247 176.300 -0.213 0.000 1.092 445 R CA 1.341 57.371 56.100 -0.117 0.000 0.989 445 R CB -0.642 29.612 30.300 -0.076 0.000 0.876 445 R HN 0.642 nan 8.270 nan 0.000 0.457 446 T N -1.542 112.818 114.554 -0.324 0.000 2.881 446 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 446 T C 1.537 175.765 174.700 -0.785 0.000 1.068 446 T CA 0.952 62.746 62.100 -0.509 0.000 1.131 446 T CB -0.340 68.172 68.868 -0.593 0.000 0.871 446 T HN 0.113 nan 8.240 nan 0.000 0.479 447 F N 2.354 122.033 119.950 -0.451 0.000 2.408 447 F HA 0.075 4.602 4.527 -0.001 0.000 0.300 447 F C 2.426 178.032 175.800 -0.323 0.000 1.090 447 F CA 0.404 58.098 58.000 -0.511 0.000 1.427 447 F CB -0.620 37.727 39.000 -1.088 0.000 1.070 447 F HN 0.177 nan 8.300 nan 0.000 0.549 448 N N -0.443 118.103 118.700 -0.256 0.000 2.166 448 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 448 N C 1.711 176.994 175.510 -0.379 0.000 1.019 448 N CA 1.276 54.149 53.050 -0.295 0.000 0.856 448 N CB -0.435 37.815 38.487 -0.394 0.000 0.993 448 N HN 0.410 nan 8.380 nan 0.000 0.426 449 H N -0.079 118.860 119.070 -0.219 0.000 2.384 449 H HA 0.054 4.610 4.556 -0.000 0.000 0.300 449 H C 1.748 176.996 175.328 -0.134 0.000 1.057 449 H CA 0.771 56.693 56.048 -0.210 0.000 1.370 449 H CB -0.275 29.296 29.762 -0.318 0.000 1.417 449 H HN 0.356 nan 8.280 nan 0.000 0.527 450 H N -0.113 118.964 119.070 0.012 0.000 2.387 450 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 450 H C 2.298 177.802 175.328 0.295 0.000 1.099 450 H CA 1.443 57.550 56.048 0.099 0.000 1.315 450 H CB -0.413 29.317 29.762 -0.052 0.000 1.380 450 H HN 0.460 nan 8.280 nan 0.000 0.513 451 H N 0.587 119.830 119.070 0.289 0.000 2.357 451 H HA 0.055 4.611 4.556 -0.000 0.000 0.301 451 H C 2.263 177.588 175.328 -0.005 0.000 1.082 451 H CA 1.493 57.672 56.048 0.217 0.000 1.342 451 H CB -0.020 29.798 29.762 0.093 0.000 1.389 451 H HN 0.317 nan 8.280 nan 0.000 0.511 452 A N 0.477 123.314 122.820 0.029 0.000 1.908 452 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 452 A C 2.302 179.879 177.584 -0.011 0.000 1.181 452 A CA 1.902 53.925 52.037 -0.024 0.000 0.627 452 A CB -0.642 18.360 19.000 0.002 0.000 0.818 452 A HN 0.680 nan 8.150 nan 0.000 0.445 453 E N -0.906 119.317 120.200 0.038 0.000 2.031 453 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 453 E C 2.073 178.685 176.600 0.020 0.000 0.994 453 E CA 1.476 57.906 56.400 0.050 0.000 0.800 453 E CB -0.246 29.514 29.700 0.100 0.000 0.752 453 E HN 0.515 nan 8.360 nan 0.000 0.447 454 M N 0.713 120.300 119.600 -0.021 0.000 2.108 454 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 454 M C 1.991 178.296 176.300 0.009 0.000 1.066 454 M CA 1.298 56.533 55.300 -0.109 0.000 1.107 454 M CB -0.508 31.776 32.600 -0.527 0.000 1.356 454 M HN 0.238 nan 8.290 nan 0.000 0.406 455 L N 0.353 121.527 121.223 -0.083 0.000 2.131 455 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 455 L C 2.483 179.492 176.870 0.231 0.000 1.092 455 L CA 1.439 56.340 54.840 0.102 0.000 0.759 455 L CB -1.313 40.683 42.059 -0.105 0.000 0.903 455 L HN 0.363 nan 8.230 nan 0.000 0.435 456 M N -1.065 118.597 119.600 0.104 0.000 2.082 456 M HA -0.233 4.246 4.480 -0.000 0.000 0.258 456 M C 2.633 178.993 176.300 0.101 0.000 1.069 456 M CA 1.909 57.264 55.300 0.091 0.000 1.102 456 M CB -0.658 31.969 32.600 0.045 0.000 1.336 456 M HN 0.247 nan 8.290 nan 0.000 0.404 457 S N -1.123 114.601 115.700 0.039 0.000 2.368 457 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 457 S C 1.667 176.227 174.600 -0.066 0.000 1.030 457 S CA 1.588 59.741 58.200 -0.078 0.000 0.999 457 S CB -0.559 62.502 63.200 -0.232 0.000 0.844 457 S HN 0.686 nan 8.310 nan 0.000 0.459 458 W N 1.694 123.058 121.300 0.106 0.000 2.363 458 W HA 0.091 4.750 4.660 -0.000 0.000 0.296 458 W C 2.713 179.440 176.519 0.346 0.000 1.212 458 W CA 0.631 58.071 57.345 0.159 0.000 1.260 458 W CB -0.279 29.319 29.460 0.230 0.000 1.131 458 W HN 0.241 nan 8.180 nan 0.000 0.530 459 R N 0.113 120.928 120.500 0.525 0.000 2.075 459 R HA -0.106 4.233 4.340 -0.000 0.000 0.232 459 R C 1.992 178.441 176.300 0.248 0.000 1.126 459 R CA 1.864 58.211 56.100 0.411 0.000 0.963 459 R CB -1.112 29.321 30.300 0.221 0.000 0.858 459 R HN 0.269 nan 8.270 nan 0.000 0.435 460 V N -1.289 118.723 119.914 0.163 0.000 3.573 460 V HA 0.069 4.189 4.120 -0.000 0.000 0.270 460 V C 0.800 176.934 176.094 0.067 0.000 1.221 460 V CA 1.142 63.497 62.300 0.091 0.000 1.163 460 V CB -0.249 31.603 31.823 0.048 0.000 0.847 460 V HN 0.197 nan 8.190 nan 0.000 0.468 461 N N 0.674 119.434 118.700 0.101 0.000 2.234 461 N HA 0.131 4.871 4.740 -0.000 0.000 0.227 461 N C -0.152 175.321 175.510 -0.062 0.000 1.151 461 N CA -0.003 53.058 53.050 0.018 0.000 0.865 461 N CB 0.095 38.608 38.487 0.044 0.000 1.066 461 N HN 0.542 nan 8.380 nan 0.000 0.515 462 D N 1.408 121.838 120.400 0.050 0.000 7.447 462 D HA -0.192 4.448 4.640 -0.000 0.000 0.144 462 D C -0.222 175.968 176.300 -0.183 0.000 1.224 462 D CA 1.314 55.337 54.000 0.040 0.000 0.817 462 D CB -0.105 40.763 40.800 0.112 0.000 1.592 462 D HN 0.287 nan 8.370 nan 0.000 0.920 463 H N 1.986 120.949 119.070 -0.179 0.000 2.505 463 H HA 0.313 4.869 4.556 -0.000 0.000 0.355 463 H C 0.326 175.479 175.328 -0.291 0.000 1.179 463 H CA -0.410 55.304 56.048 -0.557 0.000 1.343 463 H CB 0.947 29.903 29.762 -1.343 0.000 1.501 463 H HN 0.174 nan 8.280 nan 0.000 0.569 464 K N 2.452 122.788 120.400 -0.107 0.000 2.264 464 K HA 0.212 4.532 4.320 -0.000 0.000 0.277 464 K C -1.114 175.658 176.600 0.287 0.000 1.067 464 K CA -0.349 56.021 56.287 0.138 0.000 0.900 464 K CB 0.290 32.854 32.500 0.106 0.000 1.124 464 K HN 0.341 nan 8.250 nan 0.000 0.469 465 F N 2.390 122.543 119.950 0.338 0.000 2.412 465 F HA 0.065 4.592 4.527 -0.000 0.000 0.348 465 F C 1.358 177.231 175.800 0.122 0.000 1.102 465 F CA -0.120 58.047 58.000 0.278 0.000 1.196 465 F CB 1.008 40.151 39.000 0.238 0.000 1.144 465 F HN 0.506 nan 8.300 nan 0.000 0.541 466 T N 1.118 115.783 114.554 0.185 0.000 2.795 466 T HA 0.098 4.447 4.350 -0.000 0.000 0.314 466 T C -1.878 172.867 174.700 0.075 0.000 1.069 466 T CA -1.308 60.840 62.100 0.080 0.000 1.071 466 T CB 0.838 69.696 68.868 -0.016 0.000 0.988 466 T HN 0.323 nan 8.240 nan 0.000 0.543 467 P HA -0.052 nan 4.420 nan 0.000 0.216 467 P C 1.657 178.952 177.300 -0.007 0.000 1.150 467 P CA 0.349 63.465 63.100 0.026 0.000 0.837 467 P CB -0.051 31.658 31.700 0.015 0.000 0.786 468 L N -1.054 120.145 121.223 -0.040 0.000 2.056 468 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 468 L C 2.058 178.841 176.870 -0.145 0.000 1.078 468 L CA 1.780 56.570 54.840 -0.083 0.000 0.749 468 L CB -1.254 40.743 42.059 -0.103 0.000 0.901 468 L HN -0.123 nan 8.230 nan 0.000 0.433 469 L N -1.568 119.549 121.223 -0.177 0.000 2.141 469 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 469 L C 2.591 179.395 176.870 -0.111 0.000 1.094 469 L CA 1.015 55.663 54.840 -0.321 0.000 0.763 469 L CB -0.864 41.015 42.059 -0.301 0.000 0.908 469 L HN 0.367 nan 8.230 nan 0.000 0.437 470 C N 0.032 119.338 119.300 0.009 0.000 2.429 470 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 470 C C 2.811 177.816 174.990 0.024 0.000 1.262 470 C CA 1.159 60.195 59.018 0.030 0.000 1.733 470 C CB -0.550 27.227 27.740 0.060 0.000 2.010 470 C HN 0.558 nan 8.230 nan 0.000 0.483 471 E N 1.100 121.302 120.200 0.003 0.000 2.072 471 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 471 E C 1.767 178.384 176.600 0.028 0.000 0.982 471 E CA 1.406 57.812 56.400 0.010 0.000 0.803 471 E CB -0.205 29.493 29.700 -0.003 0.000 0.755 471 E HN 0.396 nan 8.360 nan 0.000 0.453 472 I N -0.428 120.140 120.570 -0.003 0.000 2.406 472 I HA -0.094 4.076 4.170 -0.000 0.000 0.249 472 I C 1.305 177.588 176.117 0.276 0.000 1.122 472 I CA 0.661 61.997 61.300 0.061 0.000 1.431 472 I CB -1.150 36.815 38.000 -0.059 0.000 1.087 472 I HN 0.295 nan 8.210 nan 0.000 0.424 473 W N 0.661 121.971 121.300 0.017 0.000 3.278 473 W HA 0.195 4.855 4.660 -0.001 0.000 0.308 473 W C 0.125 176.633 176.519 -0.018 0.000 1.253 473 W CA -0.780 56.575 57.345 0.017 0.000 1.759 473 W CB -1.045 28.429 29.460 0.022 0.000 1.093 473 W HN 0.228 nan 8.180 nan 0.000 0.648 474 D N -0.213 120.297 120.400 0.184 0.000 2.705 474 D HA -0.147 4.493 4.640 -0.000 0.000 0.240 474 D C -0.079 176.246 176.300 0.041 0.000 1.137 474 D CA 1.064 55.116 54.000 0.087 0.000 0.677 474 D CB -1.095 39.751 40.800 0.075 0.000 1.049 474 D HN 0.037 nan 8.370 nan 0.000 0.427 475 V N 0.000 119.914 119.914 -0.001 0.000 2.409 475 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 475 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 475 V CB 0.000 31.602 31.823 -0.369 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556