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 1uhl_1_A DATA FIRST_RESID 298 DATA SEQUENCE EMPVDRILEA ELAVEQXXXX XXXXXXXXXX XXXSPNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSSLPLDD QVILLRAGWN ELLIASFSHR SIDVRDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMRMDKTE LGCLRAIILF DATA SEQUENCE NPDAKGLSNP SEVEVLREKV YASLETYCKQ KYPEQQGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE A 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 298 E HA 0.000 nan 4.350 nan 0.000 0.291 298 E C 0.000 176.686 176.600 0.144 0.000 1.382 298 E CA 0.000 56.474 56.400 0.123 0.000 0.976 298 E CB 0.000 29.723 29.700 0.038 0.000 0.812 299 M N 2.207 121.846 119.600 0.066 0.000 3.124 299 M HA 0.385 4.865 4.480 0.001 0.000 0.298 299 M C -2.813 173.520 176.300 0.055 0.000 1.403 299 M CA -2.104 53.236 55.300 0.066 0.000 0.651 299 M CB 1.158 33.763 32.600 0.008 0.000 1.412 299 M HN -0.232 nan 8.290 nan 0.000 0.477 300 P HA 0.185 nan 4.420 nan 0.000 0.285 300 P C 1.008 178.328 177.300 0.032 0.000 1.259 300 P CA -0.320 62.806 63.100 0.043 0.000 0.794 300 P CB 1.480 33.204 31.700 0.040 0.000 0.940 301 V N 2.383 122.314 119.914 0.027 0.000 2.594 301 V HA -0.211 3.909 4.120 0.001 0.000 0.253 301 V C 1.818 177.899 176.094 -0.022 0.000 1.069 301 V CA 2.422 64.711 62.300 -0.018 0.000 1.082 301 V CB -0.917 30.883 31.823 -0.039 0.000 0.680 301 V HN 0.649 nan 8.190 nan 0.000 0.469 302 D N -0.397 120.013 120.400 0.017 0.000 2.144 302 D HA -0.218 4.423 4.640 0.001 0.000 0.200 302 D C 2.101 178.409 176.300 0.013 0.000 0.978 302 D CA 0.909 54.922 54.000 0.021 0.000 0.833 302 D CB -0.512 40.311 40.800 0.038 0.000 0.961 302 D HN 0.321 nan 8.370 nan 0.000 0.470 303 R N -0.046 120.462 120.500 0.012 0.000 2.280 303 R HA 0.143 4.484 4.340 0.001 0.000 0.207 303 R C 2.213 178.507 176.300 -0.011 0.000 1.043 303 R CA 0.102 56.204 56.100 0.003 0.000 1.006 303 R CB 0.049 30.351 30.300 0.004 0.000 0.885 303 R HN 0.340 nan 8.270 nan 0.000 0.467 304 I N 0.035 120.603 120.570 -0.004 0.000 2.364 304 I HA -0.230 3.940 4.170 0.001 0.000 0.241 304 I C 2.190 178.335 176.117 0.046 0.000 1.082 304 I CA 0.464 61.766 61.300 0.004 0.000 1.401 304 I CB -0.226 37.783 38.000 0.015 0.000 1.126 304 I HN 0.095 nan 8.210 nan 0.000 0.429 305 L N 1.027 122.261 121.223 0.018 0.000 2.187 305 L HA -0.198 4.143 4.340 0.001 0.000 0.213 305 L C 2.162 179.063 176.870 0.051 0.000 1.100 305 L CA 1.833 56.690 54.840 0.028 0.000 0.765 305 L CB -0.591 41.466 42.059 -0.003 0.000 0.904 305 L HN 0.208 nan 8.230 nan 0.000 0.437 306 E N 0.073 120.296 120.200 0.039 0.000 2.007 306 E HA -0.237 4.113 4.350 0.001 0.000 0.194 306 E C 2.256 178.895 176.600 0.065 0.000 0.999 306 E CA 1.197 57.622 56.400 0.041 0.000 0.811 306 E CB -0.443 29.271 29.700 0.023 0.000 0.762 306 E HN 0.666 nan 8.360 nan 0.000 0.450 307 A N 1.805 124.656 122.820 0.052 0.000 1.906 307 A HA -0.346 3.975 4.320 0.001 0.000 0.222 307 A C 2.051 179.818 177.584 0.305 0.000 1.282 307 A CA 2.189 54.289 52.037 0.106 0.000 0.675 307 A CB -0.849 18.081 19.000 -0.117 0.000 0.838 307 A HN 0.185 nan 8.150 nan 0.000 0.469 308 E N -0.283 120.095 120.200 0.297 0.000 2.086 308 E HA -0.196 4.155 4.350 0.001 0.000 0.200 308 E C 2.010 178.685 176.600 0.125 0.000 1.012 308 E CA 1.502 58.028 56.400 0.210 0.000 0.812 308 E CB -0.471 29.285 29.700 0.093 0.000 0.743 308 E HN 0.703 nan 8.360 nan 0.000 0.453 309 L N -0.515 120.770 121.223 0.103 0.000 2.072 309 L HA -0.072 4.269 4.340 0.001 0.000 0.205 309 L C 2.444 179.364 176.870 0.083 0.000 1.079 309 L CA 0.994 55.880 54.840 0.078 0.000 0.752 309 L CB -0.477 41.619 42.059 0.062 0.000 0.906 309 L HN 0.059 nan 8.230 nan 0.000 0.436 310 A N -0.541 122.337 122.820 0.096 0.000 1.933 310 A HA -0.151 4.170 4.320 0.001 0.000 0.218 310 A C 2.284 179.923 177.584 0.092 0.000 1.175 310 A CA 1.538 53.624 52.037 0.082 0.000 0.628 310 A CB -0.774 18.272 19.000 0.077 0.000 0.814 310 A HN 0.191 nan 8.150 nan 0.000 0.444 311 V N 0.364 120.352 119.914 0.123 0.000 3.305 311 V HA -0.061 4.059 4.120 0.001 0.000 0.269 311 V C 0.974 177.112 176.094 0.074 0.000 1.157 311 V CA 0.860 63.228 62.300 0.115 0.000 1.157 311 V CB -0.882 31.042 31.823 0.169 0.000 0.772 311 V HN 0.689 nan 8.190 nan 0.000 0.498 312 E N 1.295 121.535 120.200 0.067 0.000 2.558 312 E HA -0.053 4.297 4.350 0.001 0.000 0.255 312 E C 0.564 177.193 176.600 0.047 0.000 0.968 312 E CA 0.113 56.545 56.400 0.053 0.000 0.939 312 E CB 0.409 30.142 29.700 0.055 0.000 0.921 312 E HN 0.497 nan 8.360 nan 0.000 0.477 332 P HA 0.573 nan 4.420 nan 0.000 0.284 332 P C -1.297 175.995 177.300 -0.013 0.000 1.258 332 P CA -0.705 62.389 63.100 -0.011 0.000 0.824 332 P CB 0.398 32.090 31.700 -0.013 0.000 1.038 333 N N 1.520 120.212 118.700 -0.014 0.000 2.609 333 N HA 0.154 4.894 4.740 0.001 0.000 0.234 333 N C -0.782 174.710 175.510 -0.030 0.000 1.001 333 N CA -0.330 52.709 53.050 -0.018 0.000 0.926 333 N CB 0.610 39.094 38.487 -0.006 0.000 1.130 333 N HN 0.509 nan 8.380 nan 0.000 0.510 334 D N 1.720 122.094 120.400 -0.044 0.000 2.345 334 D HA 0.192 4.832 4.640 0.001 0.000 0.247 334 D C -1.222 175.028 176.300 -0.084 0.000 1.108 334 D CA -1.712 52.249 54.000 -0.064 0.000 0.894 334 D CB 1.647 42.404 40.800 -0.072 0.000 1.203 334 D HN 0.207 nan 8.370 nan 0.000 0.430 335 P HA -0.068 nan 4.420 nan 0.000 0.225 335 P C 0.994 178.194 177.300 -0.167 0.000 1.156 335 P CA 0.413 63.437 63.100 -0.127 0.000 0.787 335 P CB 0.387 32.000 31.700 -0.145 0.000 0.802 336 V N -0.409 119.370 119.914 -0.225 0.000 2.992 336 V HA -0.049 4.071 4.120 0.001 0.000 0.250 336 V C 2.484 178.447 176.094 -0.218 0.000 1.090 336 V CA 1.825 63.934 62.300 -0.319 0.000 1.101 336 V CB -1.387 30.045 31.823 -0.652 0.000 0.743 336 V HN 0.125 nan 8.190 nan 0.000 0.468 337 T N 0.428 114.885 114.554 -0.162 0.000 2.896 337 T HA -0.091 4.259 4.350 0.001 0.000 0.263 337 T C 1.879 176.531 174.700 -0.079 0.000 1.050 337 T CA 1.213 63.250 62.100 -0.105 0.000 1.140 337 T CB -0.231 68.590 68.868 -0.079 0.000 0.877 337 T HN 0.368 nan 8.240 nan 0.000 0.457 338 N N 1.196 119.846 118.700 -0.082 0.000 2.142 338 N HA 0.073 4.814 4.740 0.001 0.000 0.186 338 N C 1.860 177.324 175.510 -0.078 0.000 1.023 338 N CA 0.843 53.853 53.050 -0.067 0.000 0.852 338 N CB -0.362 38.087 38.487 -0.063 0.000 0.998 338 N HN 0.355 nan 8.380 nan 0.000 0.424 339 I N 0.457 120.966 120.570 -0.101 0.000 2.142 339 I HA -0.304 3.866 4.170 0.001 0.000 0.240 339 I C 2.113 178.192 176.117 -0.064 0.000 1.078 339 I CA 0.878 62.114 61.300 -0.105 0.000 1.343 339 I CB -0.149 37.784 38.000 -0.110 0.000 1.046 339 I HN 0.146 nan 8.210 nan 0.000 0.405 340 C N 0.039 119.306 119.300 -0.055 0.000 2.413 340 C HA -0.190 4.270 4.460 0.001 0.000 0.277 340 C C 2.799 177.778 174.990 -0.019 0.000 1.265 340 C CA 0.853 59.855 59.018 -0.026 0.000 1.752 340 C CB -1.128 26.596 27.740 -0.027 0.000 1.998 340 C HN 0.518 nan 8.230 nan 0.000 0.489 341 Q N 0.360 120.147 119.800 -0.021 0.000 2.050 341 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 341 Q C 2.504 178.508 176.000 0.007 0.000 0.980 341 Q CA 1.766 57.569 55.803 0.000 0.000 0.840 341 Q CB -0.308 28.428 28.738 -0.003 0.000 0.898 341 Q HN 0.744 nan 8.270 nan 0.000 0.424 342 A N 0.670 123.480 122.820 -0.016 0.000 1.972 342 A HA -0.120 4.200 4.320 0.001 0.000 0.219 342 A C 2.155 179.742 177.584 0.005 0.000 1.169 342 A CA 1.548 53.577 52.037 -0.015 0.000 0.635 342 A CB -0.586 18.379 19.000 -0.059 0.000 0.810 342 A HN 0.422 nan 8.150 nan 0.000 0.446 343 A N -0.062 122.757 122.820 -0.001 0.000 1.840 343 A HA -0.123 4.198 4.320 0.001 0.000 0.214 343 A C 1.803 179.357 177.584 -0.049 0.000 1.198 343 A CA 1.833 53.875 52.037 0.008 0.000 0.608 343 A CB -0.859 18.163 19.000 0.036 0.000 0.839 343 A HN 0.433 nan 8.150 nan 0.000 0.443 344 D N -0.243 120.120 120.400 -0.062 0.000 2.218 344 D HA -0.265 4.376 4.640 0.001 0.000 0.194 344 D C 1.891 178.265 176.300 0.124 0.000 1.007 344 D CA 2.015 55.997 54.000 -0.031 0.000 0.879 344 D CB -0.063 40.770 40.800 0.056 0.000 0.918 344 D HN 0.644 nan 8.370 nan 0.000 0.449 345 K N -0.490 119.997 120.400 0.146 0.000 2.007 345 K HA -0.117 4.204 4.320 0.001 0.000 0.206 345 K C 2.065 178.816 176.600 0.252 0.000 1.047 345 K CA 0.992 57.416 56.287 0.228 0.000 0.937 345 K CB -0.081 32.489 32.500 0.117 0.000 0.718 345 K HN -0.057 nan 8.250 nan 0.000 0.438 346 Q N 1.029 120.908 119.800 0.132 0.000 2.084 346 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 346 Q C 2.295 178.332 176.000 0.063 0.000 0.978 346 Q CA 1.411 57.271 55.803 0.095 0.000 0.844 346 Q CB -0.436 28.337 28.738 0.058 0.000 0.898 346 Q HN 0.391 nan 8.270 nan 0.000 0.426 347 L N -0.373 120.815 121.223 -0.059 0.000 2.010 347 L HA -0.268 4.073 4.340 0.001 0.000 0.219 347 L C 2.342 179.211 176.870 -0.002 0.000 1.077 347 L CA 1.670 56.353 54.840 -0.261 0.000 0.773 347 L CB -0.634 40.948 42.059 -0.794 0.000 0.892 347 L HN 0.150 nan 8.230 nan 0.000 0.436 348 F N -0.140 119.961 119.950 0.253 0.000 2.069 348 F HA -0.289 4.238 4.527 0.001 0.000 0.298 348 F C 2.962 178.863 175.800 0.169 0.000 1.113 348 F CA 1.983 60.136 58.000 0.254 0.000 1.214 348 F CB -0.877 38.216 39.000 0.154 0.000 0.978 348 F HN 0.214 nan 8.300 nan 0.000 0.474 349 T N -0.895 113.852 114.554 0.320 0.000 3.007 349 T HA -0.125 4.225 4.350 0.001 0.000 0.270 349 T C 2.007 176.834 174.700 0.212 0.000 1.107 349 T CA 0.614 62.849 62.100 0.225 0.000 1.118 349 T CB -0.604 68.364 68.868 0.167 0.000 0.889 349 T HN 0.310 nan 8.240 nan 0.000 0.506 350 L N 1.067 122.396 121.223 0.177 0.000 1.990 350 L HA -0.112 4.229 4.340 0.001 0.000 0.213 350 L C 2.719 179.746 176.870 0.261 0.000 1.072 350 L CA 1.839 56.788 54.840 0.181 0.000 0.755 350 L CB -0.552 41.566 42.059 0.097 0.000 0.889 350 L HN 0.235 nan 8.230 nan 0.000 0.432 351 V N -0.811 119.238 119.914 0.225 0.000 2.546 351 V HA -0.290 3.830 4.120 0.001 0.000 0.254 351 V C 2.352 178.558 176.094 0.186 0.000 1.076 351 V CA 1.860 64.290 62.300 0.217 0.000 1.087 351 V CB -0.670 31.297 31.823 0.239 0.000 0.674 351 V HN 0.497 nan 8.190 nan 0.000 0.470 352 E N -1.310 119.008 120.200 0.197 0.000 2.190 352 E HA -0.143 4.207 4.350 0.001 0.000 0.191 352 E C 1.884 178.572 176.600 0.146 0.000 0.978 352 E CA 0.823 57.316 56.400 0.155 0.000 0.839 352 E CB 0.001 29.799 29.700 0.162 0.000 0.787 352 E HN 0.807 nan 8.360 nan 0.000 0.473 353 W N 1.710 123.018 121.300 0.013 0.000 2.388 353 W HA -0.104 4.556 4.660 0.001 0.000 0.294 353 W C 2.118 178.589 176.519 -0.079 0.000 1.212 353 W CA 2.047 59.374 57.345 -0.030 0.000 1.271 353 W CB -0.245 29.188 29.460 -0.046 0.000 1.126 353 W HN 0.024 nan 8.180 nan 0.000 0.535 354 A N 1.284 124.009 122.820 -0.158 0.000 1.865 354 A HA -0.271 4.049 4.320 0.001 0.000 0.217 354 A C 2.025 179.379 177.584 -0.383 0.000 1.191 354 A CA 2.256 53.948 52.037 -0.575 0.000 0.623 354 A CB -0.914 17.881 19.000 -0.341 0.000 0.826 354 A HN 0.350 nan 8.150 nan 0.000 0.444 355 K N -0.548 119.832 120.400 -0.033 0.000 2.152 355 K HA -0.153 4.167 4.320 0.001 0.000 0.206 355 K C 1.352 177.943 176.600 -0.015 0.000 1.048 355 K CA 1.476 57.813 56.287 0.084 0.000 0.933 355 K CB -0.183 32.371 32.500 0.090 0.000 0.721 355 K HN 0.412 nan 8.250 nan 0.000 0.447 356 R N 0.801 121.214 120.500 -0.146 0.000 2.449 356 R HA 0.152 4.493 4.340 0.001 0.000 0.262 356 R C -0.217 175.924 176.300 -0.265 0.000 1.006 356 R CA 0.061 56.060 56.100 -0.167 0.000 1.104 356 R CB 0.154 30.361 30.300 -0.154 0.000 1.206 356 R HN -0.015 nan 8.270 nan 0.000 0.538 357 I N 2.801 123.198 120.570 -0.288 0.000 2.304 357 I HA 0.210 4.381 4.170 0.001 0.000 0.291 357 I C -2.136 174.024 176.117 0.072 0.000 1.018 357 I CA -3.966 57.200 61.300 -0.223 0.000 1.260 357 I CB 0.910 38.611 38.000 -0.498 0.000 1.390 357 I HN -0.175 nan 8.210 nan 0.000 0.475 358 P HA -0.072 nan 4.420 nan 0.000 0.251 358 P C 0.291 177.795 177.300 0.339 0.000 1.154 358 P CA 1.053 64.236 63.100 0.138 0.000 0.805 358 P CB -0.024 31.790 31.700 0.190 0.000 0.759 359 H N -0.229 118.916 119.070 0.125 0.000 4.018 359 H HA -0.166 4.391 4.556 0.001 0.000 0.135 359 H C 0.844 176.294 175.328 0.203 0.000 0.686 359 H CA 0.696 56.809 56.048 0.109 0.000 1.220 359 H CB -1.780 27.993 29.762 0.019 0.000 0.663 359 H HN 0.382 nan 8.280 nan 0.000 0.601 360 F N 2.908 123.017 119.950 0.265 0.000 2.098 360 F HA -0.165 4.363 4.527 0.000 0.000 0.294 360 F C 2.367 178.229 175.800 0.104 0.000 1.107 360 F CA 2.149 60.291 58.000 0.236 0.000 1.234 360 F CB -0.276 38.745 39.000 0.035 0.000 1.002 360 F HN 0.150 nan 8.300 nan 0.000 0.472 361 S N -0.181 115.534 115.700 0.025 0.000 2.511 361 S HA -0.431 4.039 4.470 0.001 0.000 0.282 361 S C 1.985 176.508 174.600 -0.129 0.000 1.179 361 S CA 2.191 60.361 58.200 -0.051 0.000 1.125 361 S CB -1.733 61.465 63.200 -0.003 0.000 1.035 361 S HN 0.644 nan 8.310 nan 0.000 0.452 362 S N 1.053 116.696 115.700 -0.096 0.000 2.524 362 S HA 0.358 4.829 4.470 0.001 0.000 0.215 362 S C 0.390 174.946 174.600 -0.073 0.000 0.986 362 S CA -0.693 57.464 58.200 -0.071 0.000 0.911 362 S CB -0.501 62.676 63.200 -0.038 0.000 0.805 362 S HN 0.399 nan 8.310 nan 0.000 0.501 363 L N 2.368 123.524 121.223 -0.112 0.000 2.467 363 L HA 0.413 4.754 4.340 0.001 0.000 0.270 363 L C -2.207 174.595 176.870 -0.113 0.000 1.205 363 L CA -1.990 52.794 54.840 -0.093 0.000 0.828 363 L CB -0.792 41.227 42.059 -0.067 0.000 1.101 363 L HN -0.018 nan 8.230 nan 0.000 0.479 364 P HA -0.131 nan 4.420 nan 0.000 0.265 364 P C 0.785 178.046 177.300 -0.065 0.000 1.167 364 P CA -0.159 62.910 63.100 -0.051 0.000 0.760 364 P CB 0.465 32.150 31.700 -0.025 0.000 0.783 365 L N 3.526 124.720 121.223 -0.049 0.000 2.017 365 L HA -0.282 4.058 4.340 0.001 0.000 0.234 365 L C 1.972 178.835 176.870 -0.012 0.000 1.097 365 L CA 2.198 57.018 54.840 -0.033 0.000 0.816 365 L CB -1.367 40.686 42.059 -0.011 0.000 0.914 365 L HN 0.415 nan 8.230 nan 0.000 0.444 366 D N -0.823 119.579 120.400 0.003 0.000 2.228 366 D HA -0.171 4.469 4.640 0.001 0.000 0.203 366 D C 1.761 178.082 176.300 0.035 0.000 0.988 366 D CA 1.267 55.280 54.000 0.023 0.000 0.864 366 D CB -0.233 40.580 40.800 0.022 0.000 0.928 366 D HN 0.478 nan 8.370 nan 0.000 0.469 367 D N 0.620 121.032 120.400 0.019 0.000 2.085 367 D HA -0.103 4.537 4.640 0.001 0.000 0.199 367 D C 2.050 178.377 176.300 0.046 0.000 0.981 367 D CA 0.605 54.627 54.000 0.035 0.000 0.834 367 D CB -0.516 40.295 40.800 0.018 0.000 0.992 367 D HN 0.184 nan 8.370 nan 0.000 0.457 368 Q N 0.078 119.842 119.800 -0.059 0.000 2.242 368 Q HA -0.158 4.183 4.340 0.001 0.000 0.211 368 Q C 2.005 178.108 176.000 0.172 0.000 0.992 368 Q CA 1.050 56.807 55.803 -0.077 0.000 0.889 368 Q CB 0.053 28.646 28.738 -0.241 0.000 0.913 368 Q HN 0.113 nan 8.270 nan 0.000 0.422 369 V N -0.303 119.681 119.914 0.117 0.000 3.235 369 V HA -0.094 4.027 4.120 0.001 0.000 0.259 369 V C 1.697 177.878 176.094 0.145 0.000 1.133 369 V CA 0.817 63.200 62.300 0.138 0.000 1.128 369 V CB -0.031 31.851 31.823 0.099 0.000 0.757 369 V HN 0.356 nan 8.190 nan 0.000 0.469 370 I N -0.668 119.982 120.570 0.134 0.000 2.703 370 I HA -0.080 4.091 4.170 0.001 0.000 0.259 370 I C 1.999 178.208 176.117 0.152 0.000 1.151 370 I CA 1.076 62.453 61.300 0.128 0.000 1.470 370 I CB 0.181 38.242 38.000 0.101 0.000 1.112 370 I HN 0.262 nan 8.210 nan 0.000 0.437 371 L N -0.129 121.209 121.223 0.192 0.000 2.131 371 L HA -0.107 4.233 4.340 0.001 0.000 0.206 371 L C 2.332 179.309 176.870 0.177 0.000 1.087 371 L CA 0.919 55.878 54.840 0.198 0.000 0.767 371 L CB -0.400 41.829 42.059 0.283 0.000 0.917 371 L HN 0.200 nan 8.230 nan 0.000 0.441 372 L N -0.582 120.777 121.223 0.226 0.000 2.201 372 L HA -0.137 4.203 4.340 0.001 0.000 0.212 372 L C 2.805 179.832 176.870 0.262 0.000 1.105 372 L CA 0.964 55.927 54.840 0.205 0.000 0.775 372 L CB -0.413 41.773 42.059 0.212 0.000 0.913 372 L HN 0.208 nan 8.230 nan 0.000 0.440 373 R N -0.135 120.509 120.500 0.241 0.000 2.062 373 R HA -0.015 4.325 4.340 0.001 0.000 0.226 373 R C 2.398 178.880 176.300 0.304 0.000 1.125 373 R CA 1.200 57.490 56.100 0.316 0.000 0.966 373 R CB -0.365 30.063 30.300 0.212 0.000 0.861 373 R HN 0.294 nan 8.270 nan 0.000 0.433 374 A N 0.030 122.943 122.820 0.154 0.000 2.070 374 A HA -0.057 4.263 4.320 0.001 0.000 0.220 374 A C 1.888 179.441 177.584 -0.050 0.000 1.159 374 A CA 1.818 53.887 52.037 0.053 0.000 0.656 374 A CB -0.292 18.742 19.000 0.058 0.000 0.800 374 A HN 0.496 nan 8.150 nan 0.000 0.453 375 G N -1.701 107.085 108.800 -0.022 0.000 2.815 375 G HA2 0.078 4.038 3.960 0.001 0.000 0.215 375 G HA3 0.078 4.038 3.960 0.001 0.000 0.215 375 G C 1.296 176.130 174.900 -0.109 0.000 1.054 375 G CA 0.524 45.577 45.100 -0.079 0.000 0.832 375 G HN 0.698 nan 8.290 nan 0.000 0.557 376 W N 3.247 124.503 121.300 -0.074 0.000 2.290 376 W HA -0.295 4.365 4.660 0.000 0.000 0.318 376 W C 1.676 178.124 176.519 -0.118 0.000 1.248 376 W CA 1.567 58.845 57.345 -0.112 0.000 1.263 376 W CB -1.035 28.336 29.460 -0.148 0.000 1.147 376 W HN 0.332 nan 8.180 nan 0.000 0.494 377 N N 1.525 119.600 118.700 -1.043 0.000 2.106 377 N HA -0.243 4.498 4.740 0.001 0.000 0.188 377 N C 1.578 176.843 175.510 -0.409 0.000 1.029 377 N CA 2.032 54.558 53.050 -0.874 0.000 0.848 377 N CB -1.134 36.535 38.487 -1.362 0.000 1.007 377 N HN 0.402 nan 8.380 nan 0.000 0.423 378 E N 0.201 120.172 120.200 -0.382 0.000 2.209 378 E HA -0.072 4.279 4.350 0.001 0.000 0.196 378 E C 2.054 178.507 176.600 -0.245 0.000 0.993 378 E CA 0.869 57.107 56.400 -0.269 0.000 0.819 378 E CB -0.044 29.524 29.700 -0.220 0.000 0.745 378 E HN 0.404 nan 8.360 nan 0.000 0.477 379 L N 0.055 121.148 121.223 -0.216 0.000 2.179 379 L HA -0.124 4.217 4.340 0.001 0.000 0.208 379 L C 2.147 178.877 176.870 -0.233 0.000 1.096 379 L CA 0.638 55.328 54.840 -0.249 0.000 0.779 379 L CB -0.148 41.754 42.059 -0.261 0.000 0.922 379 L HN 0.151 nan 8.230 nan 0.000 0.443 380 L N -0.793 120.362 121.223 -0.113 0.000 2.131 380 L HA -0.126 4.214 4.340 0.001 0.000 0.206 380 L C 2.459 179.260 176.870 -0.116 0.000 1.087 380 L CA 1.070 55.903 54.840 -0.013 0.000 0.767 380 L CB -0.340 41.822 42.059 0.172 0.000 0.917 380 L HN 0.210 nan 8.230 nan 0.000 0.441 381 I N 0.390 120.778 120.570 -0.304 0.000 2.142 381 I HA -0.301 3.869 4.170 0.001 0.000 0.240 381 I C 2.880 178.446 176.117 -0.919 0.000 1.078 381 I CA 1.331 62.074 61.300 -0.929 0.000 1.343 381 I CB -0.435 37.229 38.000 -0.561 0.000 1.046 381 I HN 0.198 nan 8.210 nan 0.000 0.405 382 A N -0.197 122.324 122.820 -0.499 0.000 1.883 382 A HA -0.259 4.062 4.320 0.001 0.000 0.217 382 A C 2.481 179.874 177.584 -0.319 0.000 1.186 382 A CA 2.396 54.207 52.037 -0.376 0.000 0.624 382 A CB -0.929 17.902 19.000 -0.282 0.000 0.822 382 A HN 0.380 nan 8.150 nan 0.000 0.444 383 S N -0.844 114.681 115.700 -0.292 0.000 2.383 383 S HA -0.156 4.315 4.470 0.001 0.000 0.229 383 S C 1.602 176.171 174.600 -0.052 0.000 1.030 383 S CA 1.846 59.941 58.200 -0.175 0.000 1.002 383 S CB -0.522 62.562 63.200 -0.192 0.000 0.829 383 S HN 0.830 nan 8.310 nan 0.000 0.467 384 F N 1.338 121.243 119.950 -0.075 0.000 2.416 384 F HA 0.245 4.772 4.527 0.000 0.000 0.296 384 F C 2.019 177.765 175.800 -0.090 0.000 1.099 384 F CA 0.665 58.619 58.000 -0.077 0.000 1.427 384 F CB -1.053 37.898 39.000 -0.082 0.000 1.079 384 F HN 0.030 nan 8.300 nan 0.000 0.536 385 S N 0.144 115.694 115.700 -0.250 0.000 2.371 385 S HA -0.207 4.263 4.470 0.001 0.000 0.224 385 S C 2.016 176.569 174.600 -0.079 0.000 1.029 385 S CA 1.195 59.304 58.200 -0.151 0.000 0.978 385 S CB -1.038 61.983 63.200 -0.299 0.000 0.833 385 S HN 0.652 nan 8.310 nan 0.000 0.466 386 H N 2.427 121.419 119.070 -0.131 0.000 2.357 386 H HA 0.035 4.591 4.556 0.001 0.000 0.301 386 H C 2.204 177.508 175.328 -0.040 0.000 1.082 386 H CA 1.602 57.599 56.048 -0.085 0.000 1.342 386 H CB -0.146 29.559 29.762 -0.096 0.000 1.389 386 H HN 0.368 nan 8.280 nan 0.000 0.511 387 R N 0.329 120.809 120.500 -0.032 0.000 2.339 387 R HA 0.020 4.361 4.340 0.001 0.000 0.199 387 R C 0.837 177.087 176.300 -0.084 0.000 1.018 387 R CA 0.796 56.870 56.100 -0.043 0.000 1.036 387 R CB 0.122 30.452 30.300 0.050 0.000 0.899 387 R HN 0.029 nan 8.270 nan 0.000 0.473 388 S N 0.388 116.034 115.700 -0.090 0.000 2.554 388 S HA 0.227 4.697 4.470 0.001 0.000 0.226 388 S C 1.437 175.994 174.600 -0.073 0.000 0.980 388 S CA -0.501 57.665 58.200 -0.057 0.000 0.939 388 S CB 0.161 63.358 63.200 -0.006 0.000 0.832 388 S HN 0.276 nan 8.310 nan 0.000 0.486 389 I N 1.711 122.199 120.570 -0.136 0.000 2.181 389 I HA -0.230 3.940 4.170 0.001 0.000 0.247 389 I C 0.965 177.053 176.117 -0.047 0.000 1.081 389 I CA 1.511 62.742 61.300 -0.115 0.000 1.340 389 I CB -0.344 37.551 38.000 -0.175 0.000 1.036 389 I HN 0.238 nan 8.210 nan 0.000 0.417 390 D N 0.411 120.796 120.400 -0.024 0.000 2.462 390 D HA 0.195 4.835 4.640 0.001 0.000 0.221 390 D C 0.276 176.605 176.300 0.049 0.000 1.173 390 D CA 0.058 54.065 54.000 0.011 0.000 0.831 390 D CB 0.884 41.690 40.800 0.010 0.000 1.001 390 D HN 0.000 nan 8.370 nan 0.000 0.499 391 V N 1.486 121.435 119.914 0.058 0.000 2.924 391 V HA 0.192 4.312 4.120 0.001 0.000 0.305 391 V C 0.683 176.843 176.094 0.111 0.000 1.073 391 V CA -0.241 62.130 62.300 0.119 0.000 1.098 391 V CB 1.153 33.045 31.823 0.115 0.000 1.000 391 V HN 0.183 nan 8.190 nan 0.000 0.484 392 R N 0.664 121.263 120.500 0.165 0.000 2.599 392 R HA 0.564 4.905 4.340 0.001 0.000 0.295 392 R C -0.866 175.566 176.300 0.220 0.000 0.963 392 R CA -0.868 55.316 56.100 0.141 0.000 0.883 392 R CB 0.699 31.057 30.300 0.097 0.000 1.171 392 R HN 0.751 nan 8.270 nan 0.000 0.450 393 D N 0.878 121.382 120.400 0.174 0.000 3.126 393 D HA -0.106 4.535 4.640 0.001 0.000 0.197 393 D C 0.168 176.691 176.300 0.371 0.000 1.254 393 D CA 1.572 55.706 54.000 0.222 0.000 0.785 393 D CB -0.740 40.165 40.800 0.175 0.000 0.861 393 D HN 1.036 nan 8.370 nan 0.000 0.392 394 G N -0.919 108.045 108.800 0.273 0.000 2.321 394 G HA2 0.531 4.491 3.960 0.001 0.000 0.296 394 G HA3 0.531 4.491 3.960 0.001 0.000 0.296 394 G C -1.752 173.175 174.900 0.045 0.000 1.287 394 G CA -0.882 44.336 45.100 0.196 0.000 0.846 394 G HN 0.384 nan 8.290 nan 0.000 0.508 395 I N -0.710 119.845 120.570 -0.025 0.000 2.841 395 I HA 0.594 4.765 4.170 0.001 0.000 0.298 395 I C -1.572 174.410 176.117 -0.224 0.000 1.304 395 I CA -0.744 60.506 61.300 -0.084 0.000 1.019 395 I CB 2.483 40.417 38.000 -0.109 0.000 1.282 395 I HN 0.682 nan 8.210 nan 0.000 0.432 396 L N 7.076 128.147 121.223 -0.253 0.000 2.324 396 L HA 0.571 4.912 4.340 0.001 0.000 0.274 396 L C -1.230 175.465 176.870 -0.293 0.000 1.012 396 L CA -0.161 54.414 54.840 -0.442 0.000 0.859 396 L CB 0.731 42.526 42.059 -0.439 0.000 1.224 396 L HN 0.391 nan 8.230 nan 0.000 0.429 397 L N 4.812 125.854 121.223 -0.301 0.000 2.525 397 L HA 0.055 4.395 4.340 0.001 0.000 0.278 397 L C 1.893 178.686 176.870 -0.128 0.000 1.218 397 L CA 0.456 55.171 54.840 -0.209 0.000 0.878 397 L CB 0.621 42.577 42.059 -0.171 0.000 1.127 397 L HN 0.945 nan 8.230 nan 0.000 0.492 398 A N 2.712 125.489 122.820 -0.071 0.000 2.054 398 A HA -0.219 4.101 4.320 0.001 0.000 0.223 398 A C 1.938 179.511 177.584 -0.018 0.000 1.169 398 A CA 2.424 54.447 52.037 -0.023 0.000 0.655 398 A CB -0.835 18.168 19.000 0.006 0.000 0.812 398 A HN 0.914 nan 8.150 nan 0.000 0.462 399 T N -3.590 110.946 114.554 -0.029 0.000 3.118 399 T HA 0.376 4.726 4.350 0.001 0.000 0.260 399 T C 1.626 176.322 174.700 -0.006 0.000 1.139 399 T CA 1.075 63.168 62.100 -0.012 0.000 1.085 399 T CB 0.053 68.912 68.868 -0.015 0.000 0.934 399 T HN 1.637 nan 8.240 nan 0.000 0.518 400 G N 0.803 109.590 108.800 -0.023 0.000 2.258 400 G HA2 -0.202 3.759 3.960 0.001 0.000 0.233 400 G HA3 -0.202 3.759 3.960 0.001 0.000 0.233 400 G C 0.040 174.971 174.900 0.052 0.000 1.006 400 G CA -0.158 44.947 45.100 0.008 0.000 0.620 400 G HN 0.440 nan 8.290 nan 0.000 0.511 401 L N 1.124 122.364 121.223 0.028 0.000 2.464 401 L HA 0.552 4.893 4.340 0.001 0.000 0.264 401 L C 0.865 177.778 176.870 0.071 0.000 1.199 401 L CA 0.285 55.180 54.840 0.091 0.000 0.818 401 L CB 0.435 42.511 42.059 0.029 0.000 1.102 401 L HN 0.306 nan 8.230 nan 0.000 0.473 402 H N -0.431 118.612 119.070 -0.045 0.000 2.651 402 H HA 0.667 5.223 4.556 0.001 0.000 0.353 402 H C -0.655 174.591 175.328 -0.137 0.000 1.178 402 H CA -0.611 55.363 56.048 -0.122 0.000 1.224 402 H CB 1.928 31.597 29.762 -0.156 0.000 1.702 402 H HN 0.192 nan 8.280 nan 0.000 0.550 403 V N 2.493 122.349 119.914 -0.097 0.000 2.656 403 V HA 0.291 4.411 4.120 0.001 0.000 0.307 403 V C -0.528 175.465 176.094 -0.169 0.000 1.051 403 V CA -0.675 61.570 62.300 -0.093 0.000 0.893 403 V CB 1.540 33.320 31.823 -0.071 0.000 0.999 403 V HN 0.766 nan 8.190 nan 0.000 0.426 404 H N 3.196 122.269 119.070 0.006 0.000 2.771 404 H HA 0.482 5.038 4.556 0.001 0.000 0.367 404 H C 0.628 175.863 175.328 -0.154 0.000 1.172 404 H CA -0.763 55.314 56.048 0.050 0.000 1.186 404 H CB 2.130 31.919 29.762 0.045 0.000 1.790 404 H HN 0.504 nan 8.280 nan 0.000 0.556 405 R N 0.654 121.243 120.500 0.148 0.000 2.112 405 R HA -0.266 4.074 4.340 0.001 0.000 0.242 405 R C 1.726 178.019 176.300 -0.011 0.000 1.137 405 R CA 2.247 58.377 56.100 0.049 0.000 0.944 405 R CB -0.560 29.836 30.300 0.161 0.000 0.857 405 R HN 0.629 nan 8.270 nan 0.000 0.435 406 N N 1.194 119.885 118.700 -0.015 0.000 2.064 406 N HA -0.252 4.488 4.740 0.001 0.000 0.200 406 N C 1.525 177.018 175.510 -0.028 0.000 1.028 406 N CA 2.643 55.671 53.050 -0.037 0.000 0.880 406 N CB -0.968 37.495 38.487 -0.041 0.000 1.062 406 N HN 0.107 nan 8.380 nan 0.000 0.454 407 S N 0.525 116.188 115.700 -0.062 0.000 2.345 407 S HA 0.085 4.555 4.470 0.001 0.000 0.220 407 S C 2.243 176.741 174.600 -0.169 0.000 1.031 407 S CA 1.123 59.266 58.200 -0.095 0.000 0.996 407 S CB -0.953 62.189 63.200 -0.097 0.000 0.882 407 S HN 0.723 nan 8.310 nan 0.000 0.445 408 A N 1.829 124.433 122.820 -0.360 0.000 1.896 408 A HA -0.282 4.039 4.320 0.001 0.000 0.220 408 A C 1.904 179.361 177.584 -0.212 0.000 1.206 408 A CA 2.387 54.130 52.037 -0.491 0.000 0.647 408 A CB -1.164 17.084 19.000 -1.254 0.000 0.828 408 A HN 0.561 nan 8.150 nan 0.000 0.455 409 H N -1.242 117.715 119.070 -0.189 0.000 2.357 409 H HA -0.024 4.532 4.556 0.001 0.000 0.301 409 H C 2.642 177.931 175.328 -0.065 0.000 1.082 409 H CA 1.405 57.400 56.048 -0.089 0.000 1.342 409 H CB -0.212 29.518 29.762 -0.053 0.000 1.389 409 H HN 0.484 nan 8.280 nan 0.000 0.511 410 S N -0.285 115.452 115.700 0.061 0.000 2.359 410 S HA -0.233 4.238 4.470 0.001 0.000 0.223 410 S C 2.284 176.888 174.600 0.006 0.000 1.039 410 S CA 1.198 59.411 58.200 0.022 0.000 1.042 410 S CB -0.493 62.705 63.200 -0.003 0.000 0.915 410 S HN 0.569 nan 8.310 nan 0.000 0.439 411 A N -0.541 122.262 122.820 -0.028 0.000 2.209 411 A HA 0.386 4.706 4.320 0.001 0.000 0.212 411 A C 1.715 179.344 177.584 0.074 0.000 1.158 411 A CA 1.379 53.416 52.037 0.001 0.000 0.742 411 A CB -0.928 18.028 19.000 -0.073 0.000 0.790 411 A HN 1.252 nan 8.150 nan 0.000 0.472 412 G N -1.890 106.901 108.800 -0.014 0.000 2.195 412 G HA2 -0.241 3.720 3.960 0.001 0.000 0.224 412 G HA3 -0.241 3.720 3.960 0.001 0.000 0.224 412 G C 0.959 175.759 174.900 -0.166 0.000 0.990 412 G CA 0.562 45.632 45.100 -0.050 0.000 0.639 412 G HN 1.594 nan 8.290 nan 0.000 0.514 413 V N 0.434 120.213 119.914 -0.225 0.000 3.602 413 V HA 0.568 4.688 4.120 0.001 0.000 0.289 413 V C 2.135 178.093 176.094 -0.227 0.000 1.265 413 V CA 1.296 63.383 62.300 -0.354 0.000 1.202 413 V CB -0.439 31.218 31.823 -0.276 0.000 1.012 413 V HN 0.914 nan 8.190 nan 0.000 0.431 414 G N 0.961 109.548 108.800 -0.355 0.000 2.469 414 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 414 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 414 G C 1.569 176.266 174.900 -0.339 0.000 1.150 414 G CA 1.203 45.858 45.100 -0.743 0.000 0.763 414 G HN 0.897 nan 8.290 nan 0.000 0.561 415 A N 0.397 123.129 122.820 -0.147 0.000 1.935 415 A HA 0.222 4.542 4.320 0.001 0.000 0.214 415 A C 2.250 179.868 177.584 0.055 0.000 1.178 415 A CA 1.486 53.509 52.037 -0.022 0.000 0.640 415 A CB -0.144 18.855 19.000 -0.002 0.000 0.825 415 A HN 0.457 nan 8.150 nan 0.000 0.447 416 I N -3.369 117.256 120.570 0.092 0.000 2.584 416 I HA 0.119 4.289 4.170 0.001 0.000 0.255 416 I C 2.060 178.260 176.117 0.138 0.000 1.145 416 I CA 0.432 61.796 61.300 0.106 0.000 1.462 416 I CB -1.184 36.895 38.000 0.133 0.000 1.102 416 I HN 0.188 nan 8.210 nan 0.000 0.433 417 F N 2.735 122.688 119.950 0.006 0.000 2.065 417 F HA -0.297 4.230 4.527 0.001 0.000 0.298 417 F C 2.207 178.039 175.800 0.054 0.000 1.112 417 F CA 2.248 60.267 58.000 0.032 0.000 1.212 417 F CB -0.253 38.754 39.000 0.011 0.000 0.975 417 F HN 0.091 nan 8.300 nan 0.000 0.476 418 D N -0.260 120.308 120.400 0.280 0.000 2.097 418 D HA -0.164 4.476 4.640 0.001 0.000 0.195 418 D C 2.321 178.656 176.300 0.058 0.000 0.989 418 D CA 1.164 55.276 54.000 0.187 0.000 0.827 418 D CB -0.631 40.302 40.800 0.222 0.000 0.966 418 D HN 0.238 nan 8.370 nan 0.000 0.456 419 R N 0.592 121.120 120.500 0.047 0.000 2.159 419 R HA -0.187 4.153 4.340 0.001 0.000 0.249 419 R C 2.458 178.733 176.300 -0.041 0.000 1.136 419 R CA 1.402 57.504 56.100 0.004 0.000 0.951 419 R CB -0.746 29.560 30.300 0.010 0.000 0.876 419 R HN 0.063 nan 8.270 nan 0.000 0.440 420 V N 0.671 120.543 119.914 -0.071 0.000 2.252 420 V HA -0.288 3.832 4.120 0.001 0.000 0.249 420 V C 2.179 178.176 176.094 -0.162 0.000 1.056 420 V CA 1.733 63.949 62.300 -0.139 0.000 1.022 420 V CB -0.529 31.193 31.823 -0.169 0.000 0.641 420 V HN 0.223 nan 8.190 nan 0.000 0.445 421 L N 0.393 121.499 121.223 -0.194 0.000 1.990 421 L HA -0.205 4.136 4.340 0.001 0.000 0.213 421 L C 2.839 179.671 176.870 -0.062 0.000 1.072 421 L CA 2.889 57.656 54.840 -0.123 0.000 0.755 421 L CB -1.703 40.315 42.059 -0.069 0.000 0.889 421 L HN 0.639 nan 8.230 nan 0.000 0.432 422 T N -2.699 111.833 114.554 -0.036 0.000 2.809 422 T HA -0.135 4.215 4.350 0.001 0.000 0.260 422 T C 1.800 176.478 174.700 -0.037 0.000 1.039 422 T CA 1.316 63.402 62.100 -0.023 0.000 1.141 422 T CB -0.028 68.839 68.868 -0.002 0.000 0.869 422 T HN 0.210 nan 8.240 nan 0.000 0.437 423 E N -0.235 119.937 120.200 -0.046 0.000 2.285 423 E HA 0.159 4.510 4.350 0.001 0.000 0.194 423 E C 1.496 178.052 176.600 -0.074 0.000 0.997 423 E CA 0.444 56.811 56.400 -0.056 0.000 0.845 423 E CB 0.153 29.822 29.700 -0.052 0.000 0.782 423 E HN 0.357 nan 8.360 nan 0.000 0.491 424 L N -1.576 119.592 121.223 -0.092 0.000 2.777 424 L HA 0.105 4.446 4.340 0.001 0.000 0.172 424 L C 2.015 178.828 176.870 -0.095 0.000 1.179 424 L CA 0.505 55.279 54.840 -0.109 0.000 0.859 424 L CB -1.139 40.822 42.059 -0.163 0.000 1.269 424 L HN -0.047 nan 8.230 nan 0.000 0.511 425 V N -0.087 119.766 119.914 -0.103 0.000 2.233 425 V HA -0.323 3.798 4.120 0.001 0.000 0.247 425 V C 2.781 178.837 176.094 -0.065 0.000 1.050 425 V CA 2.199 64.447 62.300 -0.086 0.000 1.010 425 V CB -0.851 30.925 31.823 -0.078 0.000 0.637 425 V HN 0.603 nan 8.190 nan 0.000 0.444 426 S N -0.033 115.636 115.700 -0.051 0.000 2.389 426 S HA -0.349 4.122 4.470 0.001 0.000 0.229 426 S C 2.051 176.629 174.600 -0.037 0.000 1.048 426 S CA 2.430 60.608 58.200 -0.036 0.000 1.117 426 S CB -0.413 62.771 63.200 -0.027 0.000 1.020 426 S HN 0.635 nan 8.310 nan 0.000 0.430 427 K N 0.098 120.473 120.400 -0.041 0.000 2.148 427 K HA 0.034 4.354 4.320 0.001 0.000 0.204 427 K C 2.337 178.916 176.600 -0.035 0.000 1.050 427 K CA 1.321 57.585 56.287 -0.039 0.000 0.942 427 K CB -0.321 32.153 32.500 -0.044 0.000 0.724 427 K HN 0.489 nan 8.250 nan 0.000 0.446 428 M N 0.244 119.823 119.600 -0.035 0.000 2.279 428 M HA -0.154 4.326 4.480 0.001 0.000 0.264 428 M C 2.302 178.588 176.300 -0.023 0.000 1.062 428 M CA 1.352 56.645 55.300 -0.012 0.000 1.099 428 M CB -0.104 32.497 32.600 0.003 0.000 1.394 428 M HN 0.068 nan 8.290 nan 0.000 0.426 429 R N 0.582 121.058 120.500 -0.040 0.000 2.055 429 R HA -0.134 4.207 4.340 0.001 0.000 0.228 429 R C 1.651 177.937 176.300 -0.025 0.000 1.143 429 R CA 1.927 58.006 56.100 -0.034 0.000 0.945 429 R CB -0.130 30.151 30.300 -0.032 0.000 0.841 429 R HN 0.231 nan 8.270 nan 0.000 0.429 430 D N 0.651 121.036 120.400 -0.026 0.000 2.133 430 D HA -0.244 4.396 4.640 0.001 0.000 0.192 430 D C 1.832 178.113 176.300 -0.031 0.000 1.001 430 D CA 2.081 56.067 54.000 -0.024 0.000 0.844 430 D CB -0.297 40.488 40.800 -0.025 0.000 0.944 430 D HN 0.479 nan 8.370 nan 0.000 0.447 431 M N -0.990 118.586 119.600 -0.040 0.000 2.558 431 M HA 0.166 4.646 4.480 0.001 0.000 0.255 431 M C -0.086 176.175 176.300 -0.065 0.000 1.113 431 M CA 0.726 55.987 55.300 -0.064 0.000 1.097 431 M CB 0.360 32.913 32.600 -0.079 0.000 1.426 431 M HN -0.221 nan 8.290 nan 0.000 0.488 432 R N 1.919 122.405 120.500 -0.024 0.000 3.532 432 R HA -0.124 4.217 4.340 0.001 0.000 0.284 432 R C 0.001 176.321 176.300 0.033 0.000 1.140 432 R CA 0.779 56.885 56.100 0.010 0.000 0.768 432 R CB -2.412 27.893 30.300 0.009 0.000 1.252 432 R HN 0.819 nan 8.270 nan 0.000 0.454 433 M N 1.282 120.908 119.600 0.044 0.000 2.338 433 M HA 0.021 4.501 4.480 0.001 0.000 0.360 433 M C 0.385 176.792 176.300 0.179 0.000 1.547 433 M CA 0.627 55.974 55.300 0.079 0.000 1.001 433 M CB 0.315 32.957 32.600 0.071 0.000 2.008 433 M HN 0.169 nan 8.290 nan 0.000 0.464 434 D N 4.004 124.518 120.400 0.191 0.000 2.398 434 D HA 0.197 4.838 4.640 0.001 0.000 0.247 434 D C 0.185 176.528 176.300 0.071 0.000 1.227 434 D CA -0.434 53.695 54.000 0.215 0.000 0.980 434 D CB 0.736 41.731 40.800 0.326 0.000 1.106 434 D HN 0.722 nan 8.370 nan 0.000 0.493 435 K N -1.035 119.390 120.400 0.041 0.000 2.211 435 K HA -0.075 4.246 4.320 0.001 0.000 0.203 435 K C 1.855 178.399 176.600 -0.093 0.000 1.050 435 K CA 1.502 57.736 56.287 -0.088 0.000 0.945 435 K CB -0.178 32.308 32.500 -0.023 0.000 0.732 435 K HN 0.516 nan 8.250 nan 0.000 0.451 436 T N 0.651 115.155 114.554 -0.085 0.000 2.737 436 T HA -0.124 4.227 4.350 0.001 0.000 0.265 436 T C 1.512 176.100 174.700 -0.188 0.000 1.038 436 T CA 1.109 63.084 62.100 -0.208 0.000 1.144 436 T CB -0.214 68.318 68.868 -0.560 0.000 0.866 436 T HN 0.278 nan 8.240 nan 0.000 0.434 437 E N 0.734 120.858 120.200 -0.125 0.000 2.097 437 E HA -0.144 4.207 4.350 0.001 0.000 0.196 437 E C 2.134 178.701 176.600 -0.056 0.000 1.000 437 E CA 0.967 57.350 56.400 -0.029 0.000 0.804 437 E CB -0.323 29.429 29.700 0.086 0.000 0.740 437 E HN 0.205 nan 8.360 nan 0.000 0.454 438 L N 0.646 121.786 121.223 -0.138 0.000 2.012 438 L HA -0.102 4.239 4.340 0.001 0.000 0.210 438 L C 2.268 179.068 176.870 -0.117 0.000 1.073 438 L CA 2.286 57.008 54.840 -0.197 0.000 0.748 438 L CB -0.945 40.854 42.059 -0.435 0.000 0.891 438 L HN 0.126 nan 8.230 nan 0.000 0.431 439 G N -1.437 107.325 108.800 -0.063 0.000 2.440 439 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 439 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 439 G C 1.598 176.582 174.900 0.140 0.000 1.154 439 G CA 1.101 46.255 45.100 0.090 0.000 0.767 439 G HN 0.545 nan 8.290 nan 0.000 0.552 440 C N 0.034 119.364 119.300 0.052 0.000 2.440 440 C HA 0.179 4.640 4.460 0.001 0.000 0.278 440 C C 2.829 177.876 174.990 0.095 0.000 1.295 440 C CA 0.183 59.247 59.018 0.078 0.000 1.738 440 C CB -0.922 26.850 27.740 0.054 0.000 1.987 440 C HN 0.420 nan 8.230 nan 0.000 0.492 441 L N 0.146 121.398 121.223 0.048 0.000 2.201 441 L HA -0.115 4.226 4.340 0.001 0.000 0.212 441 L C 2.737 179.617 176.870 0.015 0.000 1.105 441 L CA 1.383 56.242 54.840 0.031 0.000 0.775 441 L CB -0.459 41.587 42.059 -0.021 0.000 0.913 441 L HN 0.404 nan 8.230 nan 0.000 0.440 442 R N -0.709 119.802 120.500 0.018 0.000 2.112 442 R HA 0.036 4.376 4.340 0.001 0.000 0.216 442 R C 2.442 178.862 176.300 0.200 0.000 1.080 442 R CA 0.906 57.006 56.100 -0.001 0.000 0.996 442 R CB -0.268 29.872 30.300 -0.267 0.000 0.902 442 R HN 0.250 nan 8.270 nan 0.000 0.449 443 A N 1.652 124.628 122.820 0.259 0.000 1.865 443 A HA -0.182 4.138 4.320 0.001 0.000 0.217 443 A C 2.136 179.765 177.584 0.074 0.000 1.191 443 A CA 1.366 53.459 52.037 0.093 0.000 0.623 443 A CB -0.624 18.442 19.000 0.111 0.000 0.826 443 A HN 0.169 nan 8.150 nan 0.000 0.444 444 I N -0.236 120.402 120.570 0.114 0.000 2.185 444 I HA -0.334 3.836 4.170 0.001 0.000 0.246 444 I C 2.340 178.497 176.117 0.068 0.000 1.088 444 I CA 1.618 62.971 61.300 0.088 0.000 1.347 444 I CB -0.335 37.731 38.000 0.110 0.000 1.041 444 I HN 0.374 nan 8.210 nan 0.000 0.415 445 I N -0.250 120.340 120.570 0.033 0.000 2.090 445 I HA -0.319 3.851 4.170 0.001 0.000 0.236 445 I C 2.511 178.614 176.117 -0.022 0.000 1.064 445 I CA 1.248 62.545 61.300 -0.005 0.000 1.324 445 I CB -0.493 37.476 38.000 -0.052 0.000 1.044 445 I HN 0.207 nan 8.210 nan 0.000 0.399 446 L N 0.817 122.000 121.223 -0.068 0.000 2.103 446 L HA -0.207 4.134 4.340 0.001 0.000 0.215 446 L C 1.000 177.756 176.870 -0.190 0.000 1.080 446 L CA 1.809 56.534 54.840 -0.192 0.000 0.764 446 L CB -0.728 41.104 42.059 -0.378 0.000 0.890 446 L HN 0.046 nan 8.230 nan 0.000 0.435 447 F N 0.625 120.595 119.950 0.034 0.000 2.626 447 F HA 0.172 4.699 4.527 0.000 0.000 0.353 447 F C 0.717 176.529 175.800 0.019 0.000 1.230 447 F CA -0.622 57.401 58.000 0.037 0.000 1.298 447 F CB -0.564 38.432 39.000 -0.006 0.000 1.670 447 F HN 0.098 nan 8.300 nan 0.000 0.633 448 N N 4.080 122.890 118.700 0.183 0.000 2.767 448 N HA 0.151 4.892 4.740 0.001 0.000 0.238 448 N C -1.561 174.012 175.510 0.105 0.000 1.083 448 N CA -2.585 50.533 53.050 0.115 0.000 0.964 448 N CB 0.716 39.244 38.487 0.069 0.000 1.252 448 N HN 0.072 nan 8.380 nan 0.000 0.512 449 P HA -0.081 nan 4.420 nan 0.000 0.223 449 P C -0.232 177.102 177.300 0.057 0.000 1.144 449 P CA 0.982 64.125 63.100 0.071 0.000 0.783 449 P CB 0.383 32.116 31.700 0.055 0.000 0.771 450 D N -0.159 120.272 120.400 0.052 0.000 2.336 450 D HA 0.120 4.760 4.640 0.001 0.000 0.229 450 D C 0.827 177.152 176.300 0.041 0.000 1.061 450 D CA 0.090 54.114 54.000 0.040 0.000 0.875 450 D CB -0.344 40.474 40.800 0.031 0.000 0.904 450 D HN 0.134 nan 8.370 nan 0.000 0.525 451 A N 1.452 124.304 122.820 0.052 0.000 2.451 451 A HA 0.155 4.475 4.320 0.001 0.000 0.266 451 A C 0.582 178.196 177.584 0.050 0.000 1.119 451 A CA -0.454 51.617 52.037 0.055 0.000 0.786 451 A CB 0.080 19.125 19.000 0.075 0.000 1.061 451 A HN 0.053 nan 8.150 nan 0.000 0.503 452 K N 2.623 123.049 120.400 0.044 0.000 2.447 452 K HA 0.389 4.710 4.320 0.001 0.000 0.281 452 K C 1.015 177.641 176.600 0.045 0.000 1.031 452 K CA 1.089 57.399 56.287 0.039 0.000 1.019 452 K CB -0.027 32.492 32.500 0.032 0.000 0.918 452 K HN 1.566 nan 8.250 nan 0.000 0.476 453 G N 2.824 111.648 108.800 0.040 0.000 2.284 453 G HA2 -0.183 3.777 3.960 0.001 0.000 0.201 453 G HA3 -0.183 3.777 3.960 0.001 0.000 0.201 453 G C -0.562 174.362 174.900 0.040 0.000 0.998 453 G CA -0.216 44.908 45.100 0.039 0.000 0.651 453 G HN 0.492 nan 8.290 nan 0.000 0.489 454 L N 2.615 123.865 121.223 0.045 0.000 2.601 454 L HA 0.259 4.599 4.340 0.001 0.000 0.277 454 L C 2.258 179.148 176.870 0.032 0.000 1.219 454 L CA 1.246 56.113 54.840 0.045 0.000 0.915 454 L CB 0.818 42.907 42.059 0.050 0.000 1.160 454 L HN 0.599 nan 8.230 nan 0.000 0.494 455 S N 3.070 118.786 115.700 0.027 0.000 2.402 455 S HA -0.140 4.331 4.470 0.001 0.000 0.233 455 S C 0.991 175.600 174.600 0.015 0.000 1.030 455 S CA 1.484 59.694 58.200 0.018 0.000 1.003 455 S CB -0.066 63.141 63.200 0.012 0.000 0.813 455 S HN 0.750 nan 8.310 nan 0.000 0.477 456 N N 0.539 119.249 118.700 0.017 0.000 2.700 456 N HA 0.304 5.044 4.740 0.001 0.000 0.242 456 N C -2.649 172.869 175.510 0.015 0.000 1.541 456 N CA -1.406 51.651 53.050 0.011 0.000 0.764 456 N CB 1.349 39.838 38.487 0.003 0.000 1.319 456 N HN 0.081 nan 8.380 nan 0.000 0.518 457 P HA -0.184 nan 4.420 nan 0.000 0.217 457 P C 1.315 178.623 177.300 0.014 0.000 1.148 457 P CA 1.423 64.540 63.100 0.027 0.000 0.834 457 P CB 0.190 31.907 31.700 0.028 0.000 0.783 458 S N -1.293 114.408 115.700 0.002 0.000 2.436 458 S HA -0.090 4.381 4.470 0.001 0.000 0.228 458 S C 2.029 176.608 174.600 -0.035 0.000 1.014 458 S CA 0.724 58.917 58.200 -0.011 0.000 0.950 458 S CB -0.766 62.428 63.200 -0.009 0.000 0.784 458 S HN -0.030 nan 8.310 nan 0.000 0.504 459 E N 1.896 122.075 120.200 -0.035 0.000 2.038 459 E HA -0.082 4.269 4.350 0.001 0.000 0.195 459 E C 1.959 178.500 176.600 -0.099 0.000 1.000 459 E CA 1.434 57.795 56.400 -0.065 0.000 0.803 459 E CB -0.930 28.743 29.700 -0.044 0.000 0.750 459 E HN 0.337 nan 8.360 nan 0.000 0.448 460 V N 1.062 120.953 119.914 -0.037 0.000 2.324 460 V HA -0.311 3.809 4.120 0.001 0.000 0.250 460 V C 2.425 178.467 176.094 -0.087 0.000 1.060 460 V CA 2.459 64.750 62.300 -0.015 0.000 1.042 460 V CB -0.731 31.154 31.823 0.102 0.000 0.650 460 V HN 0.524 nan 8.190 nan 0.000 0.450 461 E N -0.110 120.057 120.200 -0.055 0.000 2.107 461 E HA -0.145 4.206 4.350 0.001 0.000 0.191 461 E C 2.058 178.585 176.600 -0.121 0.000 0.982 461 E CA 1.467 57.830 56.400 -0.062 0.000 0.809 461 E CB -0.314 29.383 29.700 -0.004 0.000 0.756 461 E HN 0.317 nan 8.360 nan 0.000 0.459 462 V N 1.627 121.465 119.914 -0.127 0.000 2.282 462 V HA -0.312 3.809 4.120 0.001 0.000 0.249 462 V C 2.555 178.489 176.094 -0.267 0.000 1.057 462 V CA 2.016 64.224 62.300 -0.155 0.000 1.032 462 V CB -0.589 31.154 31.823 -0.133 0.000 0.645 462 V HN 0.340 nan 8.190 nan 0.000 0.447 463 L N -0.573 120.403 121.223 -0.413 0.000 2.046 463 L HA -0.212 4.128 4.340 0.001 0.000 0.208 463 L C 2.704 179.235 176.870 -0.564 0.000 1.077 463 L CA 2.029 56.462 54.840 -0.679 0.000 0.747 463 L CB -0.664 40.618 42.059 -1.295 0.000 0.896 463 L HN 0.284 nan 8.230 nan 0.000 0.432 464 R N 0.662 120.907 120.500 -0.425 0.000 2.097 464 R HA -0.217 4.123 4.340 0.001 0.000 0.236 464 R C 2.138 178.159 176.300 -0.465 0.000 1.135 464 R CA 2.100 58.018 56.100 -0.304 0.000 0.934 464 R CB -0.259 29.882 30.300 -0.265 0.000 0.846 464 R HN 0.401 nan 8.270 nan 0.000 0.431 465 E N 0.289 120.269 120.200 -0.366 0.000 2.209 465 E HA -0.219 4.132 4.350 0.001 0.000 0.196 465 E C 1.994 178.541 176.600 -0.089 0.000 0.993 465 E CA 1.036 57.316 56.400 -0.199 0.000 0.819 465 E CB -0.041 29.678 29.700 0.032 0.000 0.745 465 E HN 0.399 nan 8.360 nan 0.000 0.477 466 K N 0.632 120.940 120.400 -0.154 0.000 2.044 466 K HA -0.169 4.151 4.320 0.001 0.000 0.210 466 K C 2.211 178.785 176.600 -0.044 0.000 1.049 466 K CA 1.533 57.753 56.287 -0.111 0.000 0.927 466 K CB -0.122 32.262 32.500 -0.194 0.000 0.713 466 K HN -0.027 nan 8.250 nan 0.000 0.443 467 V N 0.431 120.314 119.914 -0.051 0.000 2.233 467 V HA -0.302 3.818 4.120 0.001 0.000 0.247 467 V C 2.013 178.200 176.094 0.156 0.000 1.050 467 V CA 1.838 64.163 62.300 0.042 0.000 1.010 467 V CB -0.931 30.923 31.823 0.053 0.000 0.637 467 V HN 0.220 nan 8.190 nan 0.000 0.444 468 Y N 0.993 121.384 120.300 0.151 0.000 2.172 468 Y HA -0.321 4.230 4.550 0.001 0.000 0.280 468 Y C 2.534 178.409 175.900 -0.041 0.000 1.209 468 Y CA 1.393 59.619 58.100 0.211 0.000 1.171 468 Y CB -1.463 37.143 38.460 0.244 0.000 0.965 468 Y HN 0.275 nan 8.280 nan 0.000 0.520 469 A N -1.396 121.490 122.820 0.111 0.000 1.911 469 A HA -0.041 4.279 4.320 0.001 0.000 0.212 469 A C 2.470 180.031 177.584 -0.039 0.000 1.189 469 A CA 1.043 53.071 52.037 -0.014 0.000 0.639 469 A CB -0.878 18.127 19.000 0.008 0.000 0.839 469 A HN 0.320 nan 8.150 nan 0.000 0.449 470 S N -0.154 115.551 115.700 0.009 0.000 2.368 470 S HA -0.231 4.239 4.470 0.001 0.000 0.226 470 S C 1.938 176.562 174.600 0.041 0.000 1.044 470 S CA 1.966 60.184 58.200 0.029 0.000 1.062 470 S CB -0.487 62.737 63.200 0.040 0.000 0.931 470 S HN 0.545 nan 8.310 nan 0.000 0.440 471 L N 1.638 122.888 121.223 0.045 0.000 2.023 471 L HA -0.013 4.328 4.340 0.001 0.000 0.205 471 L C 2.178 179.027 176.870 -0.034 0.000 1.073 471 L CA 2.197 57.096 54.840 0.099 0.000 0.745 471 L CB -0.918 41.287 42.059 0.244 0.000 0.900 471 L HN 0.368 nan 8.230 nan 0.000 0.435 472 E N -0.656 119.192 120.200 -0.587 0.000 2.012 472 E HA -0.310 4.041 4.350 0.001 0.000 0.211 472 E C 1.918 178.384 176.600 -0.223 0.000 1.029 472 E CA 2.740 58.657 56.400 -0.805 0.000 0.867 472 E CB -0.621 28.334 29.700 -1.243 0.000 0.790 472 E HN 0.513 nan 8.360 nan 0.000 0.482 473 T N -0.466 113.993 114.554 -0.159 0.000 2.654 473 T HA -0.359 3.992 4.350 0.001 0.000 0.251 473 T C 1.472 176.188 174.700 0.026 0.000 1.163 473 T CA 2.280 64.354 62.100 -0.044 0.000 1.136 473 T CB -0.960 67.899 68.868 -0.015 0.000 0.839 473 T HN 0.465 nan 8.240 nan 0.000 0.466 474 Y N 0.533 120.809 120.300 -0.039 0.000 2.181 474 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 474 Y C 2.667 178.588 175.900 0.035 0.000 1.146 474 Y CA 1.273 59.373 58.100 0.002 0.000 1.164 474 Y CB -0.621 37.858 38.460 0.032 0.000 0.982 474 Y HN 0.331 nan 8.280 nan 0.000 0.515 475 C N 0.502 119.936 119.300 0.223 0.000 2.435 475 C HA -0.119 4.341 4.460 0.001 0.000 0.279 475 C C 2.522 177.560 174.990 0.079 0.000 1.321 475 C CA 1.284 60.442 59.018 0.233 0.000 1.752 475 C CB -1.016 26.923 27.740 0.331 0.000 1.959 475 C HN 0.492 nan 8.230 nan 0.000 0.500 476 K N 0.564 120.973 120.400 0.015 0.000 2.147 476 K HA -0.158 4.163 4.320 0.001 0.000 0.205 476 K C 2.169 178.718 176.600 -0.085 0.000 1.049 476 K CA 0.948 57.222 56.287 -0.021 0.000 0.936 476 K CB -0.197 32.289 32.500 -0.023 0.000 0.722 476 K HN 0.595 nan 8.250 nan 0.000 0.446 477 Q N 0.834 120.533 119.800 -0.169 0.000 1.858 477 Q HA -0.173 4.167 4.340 0.001 0.000 0.224 477 Q C 1.953 177.732 176.000 -0.369 0.000 0.980 477 Q CA 1.645 57.294 55.803 -0.257 0.000 0.868 477 Q CB -0.093 28.468 28.738 -0.296 0.000 0.920 477 Q HN 0.061 nan 8.270 nan 0.000 0.427 478 K N -1.012 118.980 120.400 -0.681 0.000 2.209 478 K HA -0.133 4.187 4.320 0.001 0.000 0.204 478 K C -0.105 176.035 176.600 -0.766 0.000 1.048 478 K CA 1.071 56.842 56.287 -0.861 0.000 0.940 478 K CB 0.145 31.892 32.500 -1.255 0.000 0.729 478 K HN 0.286 nan 8.250 nan 0.000 0.451 479 Y N -0.477 119.746 120.300 -0.129 0.000 2.511 479 Y HA 0.228 4.779 4.550 0.001 0.000 0.356 479 Y C -2.039 173.840 175.900 -0.035 0.000 1.002 479 Y CA -1.962 56.108 58.100 -0.050 0.000 1.127 479 Y CB 1.286 39.742 38.460 -0.006 0.000 1.137 479 Y HN 0.072 nan 8.280 nan 0.000 0.652 480 P HA -0.091 nan 4.420 nan 0.000 0.229 480 P C 0.938 178.267 177.300 0.048 0.000 1.160 480 P CA 1.217 64.336 63.100 0.031 0.000 0.777 480 P CB 0.634 32.329 31.700 -0.008 0.000 0.814 481 E N -0.290 119.950 120.200 0.066 0.000 2.340 481 E HA 0.005 4.356 4.350 0.001 0.000 0.194 481 E C 0.369 177.002 176.600 0.055 0.000 0.996 481 E CA 0.184 56.615 56.400 0.052 0.000 0.869 481 E CB 0.137 29.864 29.700 0.046 0.000 0.835 481 E HN 0.474 nan 8.360 nan 0.000 0.493 482 Q N 1.316 121.162 119.800 0.077 0.000 2.323 482 Q HA 0.081 4.421 4.340 0.001 0.000 0.257 482 Q C 0.758 176.793 176.000 0.059 0.000 1.022 482 Q CA -0.129 55.705 55.803 0.052 0.000 0.919 482 Q CB 1.339 30.088 28.738 0.019 0.000 1.220 482 Q HN 0.069 nan 8.270 nan 0.000 0.427 483 Q N 2.268 122.093 119.800 0.042 0.000 2.020 483 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 483 Q C 0.862 176.897 176.000 0.059 0.000 0.982 483 Q CA 1.733 57.562 55.803 0.044 0.000 0.838 483 Q CB 0.068 28.824 28.738 0.029 0.000 0.899 483 Q HN 0.879 nan 8.270 nan 0.000 0.423 484 G N -0.048 108.781 108.800 0.049 0.000 3.805 484 G HA2 0.080 4.040 3.960 0.001 0.000 0.290 484 G HA3 0.080 4.040 3.960 0.001 0.000 0.290 484 G C 0.913 175.855 174.900 0.071 0.000 1.077 484 G CA -0.187 44.949 45.100 0.060 0.000 0.852 484 G HN 0.245 nan 8.290 nan 0.000 0.531 485 R N -0.436 120.121 120.500 0.095 0.000 2.092 485 R HA -0.064 4.276 4.340 0.001 0.000 0.231 485 R C 1.888 178.259 176.300 0.119 0.000 1.119 485 R CA 1.070 57.210 56.100 0.067 0.000 0.970 485 R CB -0.448 29.878 30.300 0.044 0.000 0.864 485 R HN 0.244 nan 8.270 nan 0.000 0.440 486 F N 1.590 121.566 119.950 0.043 0.000 2.043 486 F HA -0.242 4.285 4.527 0.001 0.000 0.297 486 F C 2.207 178.013 175.800 0.009 0.000 1.118 486 F CA 2.010 60.039 58.000 0.047 0.000 1.202 486 F CB -0.953 38.082 39.000 0.058 0.000 0.965 486 F HN 0.161 nan 8.300 nan 0.000 0.482 487 A N -0.103 122.597 122.820 -0.200 0.000 1.908 487 A HA -0.232 4.088 4.320 0.001 0.000 0.218 487 A C 2.148 179.622 177.584 -0.183 0.000 1.181 487 A CA 2.040 53.906 52.037 -0.284 0.000 0.627 487 A CB -0.794 18.107 19.000 -0.165 0.000 0.818 487 A HN 0.419 nan 8.150 nan 0.000 0.445 488 K N 0.011 120.353 120.400 -0.096 0.000 2.015 488 K HA -0.148 4.172 4.320 0.001 0.000 0.216 488 K C 1.788 178.333 176.600 -0.092 0.000 1.052 488 K CA 1.668 57.908 56.287 -0.078 0.000 0.937 488 K CB -0.719 31.750 32.500 -0.052 0.000 0.719 488 K HN 0.499 nan 8.250 nan 0.000 0.446 489 L N 0.091 121.267 121.223 -0.079 0.000 2.030 489 L HA -0.301 4.040 4.340 0.001 0.000 0.222 489 L C 2.166 178.964 176.870 -0.120 0.000 1.082 489 L CA 1.721 56.519 54.840 -0.069 0.000 0.785 489 L CB -0.657 41.402 42.059 -0.000 0.000 0.895 489 L HN 0.224 nan 8.230 nan 0.000 0.439 490 L N -1.460 119.630 121.223 -0.222 0.000 2.375 490 L HA -0.063 4.277 4.340 0.001 0.000 0.215 490 L C 2.197 178.979 176.870 -0.146 0.000 1.108 490 L CA 0.158 54.879 54.840 -0.199 0.000 0.830 490 L CB -0.296 41.571 42.059 -0.321 0.000 0.959 490 L HN 0.163 nan 8.230 nan 0.000 0.457 491 L N 0.053 121.191 121.223 -0.142 0.000 2.651 491 L HA -0.116 4.224 4.340 0.001 0.000 0.236 491 L C 2.387 179.208 176.870 -0.082 0.000 1.173 491 L CA 0.351 55.129 54.840 -0.103 0.000 0.843 491 L CB -0.393 41.610 42.059 -0.093 0.000 0.964 491 L HN 0.251 nan 8.230 nan 0.000 0.454 492 R N -0.444 120.006 120.500 -0.083 0.000 2.200 492 R HA 0.075 4.416 4.340 0.001 0.000 0.208 492 R C 2.021 178.274 176.300 -0.078 0.000 1.033 492 R CA 0.781 56.834 56.100 -0.077 0.000 1.000 492 R CB -0.336 29.918 30.300 -0.076 0.000 0.906 492 R HN 0.385 nan 8.270 nan 0.000 0.462 493 L N 0.459 121.638 121.223 -0.073 0.000 2.131 493 L HA -0.019 4.321 4.340 0.001 0.000 0.206 493 L C -0.706 176.128 176.870 -0.060 0.000 1.087 493 L CA 0.897 55.699 54.840 -0.064 0.000 0.767 493 L CB -1.355 40.680 42.059 -0.041 0.000 0.917 493 L HN 0.064 nan 8.230 nan 0.000 0.441 494 P HA -0.180 nan 4.420 nan 0.000 0.213 494 P C 1.564 178.830 177.300 -0.056 0.000 1.170 494 P CA 1.837 64.906 63.100 -0.051 0.000 0.898 494 P CB 0.005 31.676 31.700 -0.048 0.000 0.787 495 A N -0.281 122.504 122.820 -0.059 0.000 1.908 495 A HA -0.194 4.126 4.320 0.001 0.000 0.218 495 A C 2.255 179.794 177.584 -0.076 0.000 1.181 495 A CA 1.399 53.399 52.037 -0.062 0.000 0.627 495 A CB -1.798 17.166 19.000 -0.060 0.000 0.818 495 A HN 0.147 nan 8.150 nan 0.000 0.445 496 L N -0.975 120.195 121.223 -0.089 0.000 2.189 496 L HA -0.227 4.113 4.340 0.001 0.000 0.214 496 L C 2.668 179.473 176.870 -0.108 0.000 1.097 496 L CA 2.114 56.886 54.840 -0.113 0.000 0.764 496 L CB -0.238 41.746 42.059 -0.124 0.000 0.900 496 L HN 0.528 nan 8.230 nan 0.000 0.436 497 R N -0.933 119.516 120.500 -0.086 0.000 2.112 497 R HA -0.013 4.327 4.340 0.001 0.000 0.216 497 R C 2.163 178.419 176.300 -0.073 0.000 1.080 497 R CA 1.719 57.771 56.100 -0.080 0.000 0.996 497 R CB -0.499 29.765 30.300 -0.061 0.000 0.902 497 R HN 0.124 nan 8.270 nan 0.000 0.449 498 S N 0.606 116.269 115.700 -0.062 0.000 2.357 498 S HA 0.039 4.509 4.470 0.001 0.000 0.221 498 S C 1.865 176.433 174.600 -0.054 0.000 1.031 498 S CA 1.206 59.375 58.200 -0.052 0.000 0.982 498 S CB -0.254 62.920 63.200 -0.043 0.000 0.853 498 S HN 0.262 nan 8.310 nan 0.000 0.458 499 I N 1.421 121.956 120.570 -0.059 0.000 2.151 499 I HA -0.226 3.945 4.170 0.001 0.000 0.243 499 I C 2.582 178.661 176.117 -0.063 0.000 1.080 499 I CA 1.522 62.790 61.300 -0.054 0.000 1.339 499 I CB -0.827 37.130 38.000 -0.071 0.000 1.039 499 I HN 0.402 nan 8.210 nan 0.000 0.409 500 G N 0.279 109.019 108.800 -0.099 0.000 2.421 500 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 500 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 500 G C 1.724 176.548 174.900 -0.127 0.000 1.143 500 G CA 0.091 45.110 45.100 -0.134 0.000 0.784 500 G HN 0.255 nan 8.290 nan 0.000 0.541 501 L N -0.169 120.998 121.223 -0.094 0.000 2.083 501 L HA -0.043 4.298 4.340 0.001 0.000 0.209 501 L C 2.790 179.626 176.870 -0.057 0.000 1.083 501 L CA 1.532 56.331 54.840 -0.068 0.000 0.752 501 L CB -0.173 41.856 42.059 -0.050 0.000 0.899 501 L HN 0.215 nan 8.230 nan 0.000 0.433 502 K N -0.379 119.988 120.400 -0.056 0.000 2.062 502 K HA -0.128 4.192 4.320 0.001 0.000 0.205 502 K C 2.148 178.721 176.600 -0.046 0.000 1.051 502 K CA 1.423 57.667 56.287 -0.073 0.000 0.941 502 K CB -0.329 32.141 32.500 -0.049 0.000 0.719 502 K HN 0.260 nan 8.250 nan 0.000 0.440 503 C N 0.754 120.074 119.300 0.034 0.000 2.403 503 C HA -0.107 4.353 4.460 0.001 0.000 0.279 503 C C 2.451 177.460 174.990 0.031 0.000 1.269 503 C CA 0.608 59.692 59.018 0.110 0.000 1.774 503 C CB -1.014 26.765 27.740 0.065 0.000 1.993 503 C HN 0.536 nan 8.230 nan 0.000 0.496 504 L N 1.186 122.359 121.223 -0.084 0.000 2.023 504 L HA -0.142 4.199 4.340 0.001 0.000 0.205 504 L C 2.892 179.688 176.870 -0.123 0.000 1.073 504 L CA 2.308 57.023 54.840 -0.208 0.000 0.745 504 L CB -0.853 41.083 42.059 -0.206 0.000 0.900 504 L HN 0.518 nan 8.230 nan 0.000 0.435 505 E N -1.110 119.110 120.200 0.033 0.000 2.187 505 E HA -0.318 4.032 4.350 0.001 0.000 0.199 505 E C 1.866 178.462 176.600 -0.008 0.000 1.004 505 E CA 1.674 58.133 56.400 0.097 0.000 0.813 505 E CB -0.279 29.399 29.700 -0.037 0.000 0.736 505 E HN 0.560 nan 8.360 nan 0.000 0.468 506 H N 0.060 119.114 119.070 -0.027 0.000 2.333 506 H HA -0.026 4.530 4.556 0.001 0.000 0.302 506 H C 2.106 177.428 175.328 -0.011 0.000 1.075 506 H CA 1.234 57.209 56.048 -0.120 0.000 1.348 506 H CB -0.105 29.635 29.762 -0.037 0.000 1.393 506 H HN 0.206 nan 8.280 nan 0.000 0.509 507 L N 0.279 121.611 121.223 0.182 0.000 2.127 507 L HA -0.164 4.176 4.340 0.001 0.000 0.211 507 L C 2.321 179.262 176.870 0.119 0.000 1.089 507 L CA 1.179 56.120 54.840 0.169 0.000 0.757 507 L CB -1.393 40.672 42.059 0.011 0.000 0.899 507 L HN 0.112 nan 8.230 nan 0.000 0.434 508 F N -0.864 119.184 119.950 0.163 0.000 2.084 508 F HA -0.224 4.304 4.527 0.001 0.000 0.296 508 F C 2.558 178.425 175.800 0.111 0.000 1.111 508 F CA 1.096 59.168 58.000 0.120 0.000 1.224 508 F CB -1.304 37.743 39.000 0.079 0.000 0.991 508 F HN 0.050 nan 8.300 nan 0.000 0.471 509 F N -0.492 119.510 119.950 0.087 0.000 2.202 509 F HA -0.270 4.257 4.527 0.000 0.000 0.301 509 F C 1.950 177.688 175.800 -0.104 0.000 1.082 509 F CA 1.348 59.307 58.000 -0.069 0.000 1.313 509 F CB -0.484 38.410 39.000 -0.177 0.000 1.024 509 F HN -0.123 nan 8.300 nan 0.000 0.495 510 F N 1.071 121.220 119.950 0.332 0.000 2.186 510 F HA -0.065 4.463 4.527 0.001 0.000 0.299 510 F C 2.496 178.311 175.800 0.024 0.000 1.090 510 F CA 1.325 59.403 58.000 0.130 0.000 1.307 510 F CB -1.148 37.956 39.000 0.173 0.000 1.019 510 F HN -0.085 nan 8.300 nan 0.000 0.489 511 K N 0.478 121.021 120.400 0.238 0.000 2.032 511 K HA -0.211 4.109 4.320 0.001 0.000 0.209 511 K C 2.186 178.828 176.600 0.070 0.000 1.048 511 K CA 1.402 57.782 56.287 0.154 0.000 0.927 511 K CB -0.588 32.029 32.500 0.196 0.000 0.712 511 K HN 0.240 nan 8.250 nan 0.000 0.441 512 L N 1.239 122.475 121.223 0.021 0.000 2.093 512 L HA -0.135 4.206 4.340 0.001 0.000 0.208 512 L C 2.001 178.798 176.870 -0.122 0.000 1.085 512 L CA 0.983 55.792 54.840 -0.051 0.000 0.755 512 L CB -0.121 41.899 42.059 -0.065 0.000 0.904 512 L HN 0.195 nan 8.230 nan 0.000 0.435 513 I N -0.169 120.266 120.570 -0.225 0.000 2.756 513 I HA -0.079 4.092 4.170 0.001 0.000 0.262 513 I C 2.174 178.248 176.117 -0.071 0.000 1.225 513 I CA 1.252 62.426 61.300 -0.210 0.000 1.472 513 I CB -1.941 35.871 38.000 -0.314 0.000 1.094 513 I HN 0.510 nan 8.210 nan 0.000 0.454 514 G N 1.942 110.726 108.800 -0.027 0.000 2.322 514 G HA2 -0.387 3.573 3.960 0.001 0.000 0.264 514 G HA3 -0.387 3.573 3.960 0.001 0.000 0.264 514 G C 0.858 175.768 174.900 0.017 0.000 0.992 514 G CA 0.871 45.974 45.100 0.006 0.000 0.624 514 G HN 0.534 nan 8.290 nan 0.000 0.543 515 D N 0.859 121.270 120.400 0.018 0.000 2.363 515 D HA 0.102 4.743 4.640 0.001 0.000 0.226 515 D C 0.606 176.915 176.300 0.016 0.000 1.020 515 D CA 1.243 55.255 54.000 0.020 0.000 0.892 515 D CB -0.392 40.424 40.800 0.026 0.000 0.900 515 D HN 0.329 nan 8.370 nan 0.000 0.531 516 T N 1.782 116.352 114.554 0.027 0.000 2.797 516 T HA 0.465 4.815 4.350 0.001 0.000 0.279 516 T C -2.710 171.992 174.700 0.003 0.000 0.991 516 T CA -1.469 60.623 62.100 -0.012 0.000 0.979 516 T CB 2.022 70.877 68.868 -0.022 0.000 0.943 516 T HN -0.048 nan 8.240 nan 0.000 0.444 517 P HA 0.438 nan 4.420 nan 0.000 0.280 517 P C -0.762 176.542 177.300 0.007 0.000 1.386 517 P CA -0.515 62.584 63.100 -0.000 0.000 0.899 517 P CB -0.099 31.597 31.700 -0.008 0.000 1.098 518 I N 1.797 122.380 120.570 0.022 0.000 2.677 518 I HA 0.294 4.465 4.170 0.001 0.000 0.305 518 I C 0.816 176.948 176.117 0.025 0.000 0.988 518 I CA 0.056 61.370 61.300 0.024 0.000 1.260 518 I CB 0.693 38.715 38.000 0.038 0.000 1.410 518 I HN 0.191 nan 8.210 nan 0.000 0.523 519 D N 2.478 122.893 120.400 0.024 0.000 2.375 519 D HA 0.183 4.823 4.640 0.001 0.000 0.247 519 D C 0.800 177.132 176.300 0.054 0.000 1.061 519 D CA -0.125 53.902 54.000 0.045 0.000 0.834 519 D CB 1.977 42.813 40.800 0.059 0.000 1.247 519 D HN 0.621 nan 8.370 nan 0.000 0.489 520 T N 2.258 116.854 114.554 0.069 0.000 2.019 520 T HA -0.346 4.004 4.350 0.001 0.000 0.163 520 T C 1.666 176.435 174.700 0.115 0.000 1.761 520 T CA 1.864 64.016 62.100 0.086 0.000 0.929 520 T CB -0.927 67.999 68.868 0.097 0.000 0.787 520 T HN 0.567 nan 8.240 nan 0.000 0.427 521 F N 0.660 120.535 119.950 -0.125 0.000 2.095 521 F HA -0.138 4.389 4.527 0.001 0.000 0.298 521 F C 2.370 177.973 175.800 -0.329 0.000 1.104 521 F CA 1.441 59.255 58.000 -0.310 0.000 1.232 521 F CB -0.174 38.417 39.000 -0.683 0.000 0.987 521 F HN 0.284 nan 8.300 nan 0.000 0.475 522 L N 0.363 121.461 121.223 -0.208 0.000 2.093 522 L HA -0.211 4.130 4.340 0.001 0.000 0.208 522 L C 2.190 178.915 176.870 -0.243 0.000 1.085 522 L CA 1.476 56.072 54.840 -0.407 0.000 0.755 522 L CB -0.776 41.115 42.059 -0.280 0.000 0.904 522 L HN 0.210 nan 8.230 nan 0.000 0.435 523 M N 0.265 119.817 119.600 -0.081 0.000 2.082 523 M HA -0.274 4.206 4.480 0.001 0.000 0.258 523 M C 2.273 178.579 176.300 0.010 0.000 1.069 523 M CA 2.310 57.607 55.300 -0.006 0.000 1.102 523 M CB -0.600 32.017 32.600 0.029 0.000 1.336 523 M HN 0.560 nan 8.290 nan 0.000 0.404 524 E N -0.851 119.361 120.200 0.021 0.000 2.085 524 E HA -0.235 4.115 4.350 0.001 0.000 0.194 524 E C 1.804 178.402 176.600 -0.003 0.000 0.994 524 E CA 1.494 57.923 56.400 0.047 0.000 0.801 524 E CB -0.071 29.704 29.700 0.125 0.000 0.743 524 E HN 0.404 nan 8.360 nan 0.000 0.453 525 M N 0.060 119.555 119.600 -0.176 0.000 2.346 525 M HA -0.104 4.377 4.480 0.001 0.000 0.263 525 M C 1.451 177.805 176.300 0.089 0.000 1.064 525 M CA 0.928 56.084 55.300 -0.240 0.000 1.083 525 M CB -0.307 31.722 32.600 -0.951 0.000 1.399 525 M HN 0.211 nan 8.290 nan 0.000 0.435 526 L N -0.875 120.421 121.223 0.122 0.000 2.766 526 L HA 0.159 4.499 4.340 0.001 0.000 0.242 526 L C 0.429 177.513 176.870 0.356 0.000 1.136 526 L CA 0.278 55.310 54.840 0.321 0.000 0.933 526 L CB 0.199 42.370 42.059 0.187 0.000 1.241 526 L HN 0.173 nan 8.230 nan 0.000 0.522 527 E N 0.339 120.660 120.200 0.201 0.000 2.173 527 E HA 0.594 4.944 4.350 0.001 0.000 0.249 527 E C 0.123 176.794 176.600 0.118 0.000 0.923 527 E CA -0.356 56.129 56.400 0.141 0.000 0.754 527 E CB 0.900 30.657 29.700 0.094 0.000 1.177 527 E HN 0.211 nan 8.360 nan 0.000 0.430 528 A N 0.000 122.887 122.820 0.112 0.000 2.254 528 A HA 0.000 4.320 4.320 0.001 0.000 0.244 528 A CA 0.000 52.088 52.037 0.085 0.000 0.836 528 A CB 0.000 19.032 19.000 0.054 0.000 0.831 528 A HN 0.000 nan 8.150 nan 0.000 0.486