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 2icw_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF XFDFDGDEIF HVDXAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI XTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.532 176.600 -0.113 0.000 1.382 3 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 3 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 4 E N 0.494 120.605 120.200 -0.149 0.000 2.444 4 E HA 0.155 4.498 4.350 -0.012 0.000 0.203 4 E C -0.364 175.899 176.600 -0.562 0.000 0.847 4 E CA 0.022 56.231 56.400 -0.319 0.000 1.142 4 E CB 0.649 30.201 29.700 -0.246 0.000 1.125 4 E HN 0.403 nan 8.360 nan 0.000 0.521 5 H N -0.734 118.282 119.070 -0.089 0.000 2.961 5 H HA 0.479 5.028 4.556 -0.011 0.000 0.371 5 H C -1.331 173.891 175.328 -0.177 0.000 1.190 5 H CA -0.643 55.288 56.048 -0.194 0.000 1.138 5 H CB 2.031 31.710 29.762 -0.138 0.000 1.816 5 H HN -0.111 nan 8.280 nan 0.000 0.551 6 V N 3.510 123.341 119.914 -0.138 0.000 2.623 6 V HA 0.344 4.457 4.120 -0.012 0.000 0.304 6 V C -0.155 175.878 176.094 -0.101 0.000 1.054 6 V CA -0.496 61.747 62.300 -0.095 0.000 0.882 6 V CB 2.172 33.938 31.823 -0.095 0.000 1.002 6 V HN 0.513 nan 8.190 nan 0.000 0.424 7 I N 5.705 126.286 120.570 0.020 0.000 2.378 7 I HA 0.552 4.715 4.170 -0.012 0.000 0.291 7 I C -0.720 175.400 176.117 0.005 0.000 0.992 7 I CA -0.354 61.010 61.300 0.106 0.000 1.154 7 I CB 1.704 39.853 38.000 0.249 0.000 1.315 7 I HN 0.433 nan 8.210 nan 0.000 0.448 8 I N 5.908 126.439 120.570 -0.065 0.000 2.498 8 I HA 0.307 4.470 4.170 -0.012 0.000 0.290 8 I C -0.444 175.385 176.117 -0.481 0.000 1.032 8 I CA -0.658 60.519 61.300 -0.204 0.000 1.073 8 I CB 1.985 39.896 38.000 -0.148 0.000 1.251 8 I HN 0.544 nan 8.210 nan 0.000 0.426 9 Q N 5.435 124.830 119.800 -0.675 0.000 2.368 9 Q HA 0.662 4.995 4.340 -0.012 0.000 0.256 9 Q C -1.153 174.467 176.000 -0.633 0.000 0.980 9 Q CA -0.562 54.561 55.803 -1.133 0.000 0.887 9 Q CB 1.493 29.573 28.738 -1.097 0.000 1.221 9 Q HN 0.808 nan 8.270 nan 0.000 0.458 10 A N 4.762 127.240 122.820 -0.570 0.000 2.331 10 A HA 0.606 4.919 4.320 -0.012 0.000 0.320 10 A C -1.074 176.340 177.584 -0.282 0.000 1.138 10 A CA -0.580 51.278 52.037 -0.299 0.000 0.790 10 A CB 1.119 20.037 19.000 -0.137 0.000 1.206 10 A HN 0.841 nan 8.150 nan 0.000 0.470 11 E N 0.706 120.832 120.200 -0.124 0.000 2.317 11 E HA 0.680 5.023 4.350 -0.012 0.000 0.270 11 E C -1.409 175.284 176.600 0.155 0.000 0.885 11 E CA -0.521 55.857 56.400 -0.036 0.000 0.760 11 E CB 2.576 32.282 29.700 0.010 0.000 1.227 11 E HN 0.680 nan 8.360 nan 0.000 0.434 12 F N -0.037 119.978 119.950 0.109 0.000 2.668 12 F HA 0.658 5.180 4.527 -0.008 0.000 0.309 12 F C -2.136 173.758 175.800 0.156 0.000 1.117 12 F CA -1.090 56.982 58.000 0.119 0.000 0.951 12 F CB 1.167 40.235 39.000 0.113 0.000 1.323 12 F HN 0.459 nan 8.300 nan 0.000 0.451 13 Y N 3.008 123.518 120.300 0.351 0.000 2.421 13 Y HA 0.732 5.274 4.550 -0.013 0.000 0.339 13 Y C -2.083 173.996 175.900 0.299 0.000 0.996 13 Y CA -1.331 56.899 58.100 0.217 0.000 1.046 13 Y CB 2.038 40.554 38.460 0.092 0.000 1.226 13 Y HN 0.955 nan 8.280 nan 0.000 0.445 14 L N 6.463 127.539 121.223 -0.245 0.000 2.381 14 L HA 0.629 4.962 4.340 -0.012 0.000 0.274 14 L C -1.739 175.023 176.870 -0.179 0.000 0.988 14 L CA -0.309 54.463 54.840 -0.113 0.000 0.824 14 L CB 1.356 43.364 42.059 -0.084 0.000 1.263 14 L HN 0.652 nan 8.230 nan 0.000 0.410 15 N N 4.930 123.620 118.700 -0.017 0.000 2.430 15 N HA 0.592 5.325 4.740 -0.012 0.000 0.298 15 N C -2.129 173.383 175.510 0.003 0.000 1.130 15 N CA -1.338 51.726 53.050 0.024 0.000 0.894 15 N CB 1.724 40.273 38.487 0.104 0.000 1.209 15 N HN 0.515 nan 8.380 nan 0.000 0.503 16 P HA 0.200 nan 4.420 nan 0.000 0.257 16 P C -0.625 176.682 177.300 0.013 0.000 1.325 16 P CA 0.231 63.340 63.100 0.016 0.000 0.850 16 P CB 0.354 32.054 31.700 0.000 0.000 1.324 17 D N 0.555 120.954 120.400 -0.001 0.000 2.312 17 D HA -0.083 4.550 4.640 -0.012 0.000 0.211 17 D C 0.460 176.737 176.300 -0.039 0.000 0.964 17 D CA 0.427 54.429 54.000 0.004 0.000 0.877 17 D CB -0.307 40.508 40.800 0.025 0.000 0.924 17 D HN 0.179 nan 8.370 nan 0.000 0.515 18 Q N -0.389 119.347 119.800 -0.105 0.000 2.452 18 Q HA -0.157 4.176 4.340 -0.012 0.000 0.318 18 Q C -0.822 175.025 176.000 -0.256 0.000 1.386 18 Q CA 0.265 55.979 55.803 -0.148 0.000 0.872 18 Q CB -2.198 26.594 28.738 0.091 0.000 1.151 18 Q HN 0.175 nan 8.270 nan 0.000 0.417 19 S N -0.352 115.093 115.700 -0.425 0.000 2.472 19 S HA 0.828 5.290 4.470 -0.012 0.000 0.303 19 S C 0.310 174.673 174.600 -0.395 0.000 1.099 19 S CA -0.129 57.928 58.200 -0.238 0.000 1.077 19 S CB 2.053 65.223 63.200 -0.049 0.000 1.031 19 S HN 0.488 nan 8.310 nan 0.000 0.487 20 G N 0.947 109.578 108.800 -0.282 0.000 2.619 20 G HA2 0.696 4.649 3.960 -0.012 0.000 0.296 20 G HA3 0.696 4.649 3.960 -0.012 0.000 0.296 20 G C -1.726 172.840 174.900 -0.557 0.000 1.334 20 G CA -0.527 44.337 45.100 -0.392 0.000 0.934 20 G HN 0.582 nan 8.290 nan 0.000 0.476 21 E N -0.412 119.305 120.200 -0.805 0.000 2.366 21 E HA 0.617 4.960 4.350 -0.012 0.000 0.278 21 E C -1.998 174.527 176.600 -0.124 0.000 0.923 21 E CA -0.688 55.443 56.400 -0.448 0.000 0.761 21 E CB 2.647 31.979 29.700 -0.613 0.000 1.231 21 E HN 0.319 nan 8.360 nan 0.000 0.443 25 D N 2.540 122.934 120.400 -0.009 0.000 2.498 25 D HA 0.381 5.014 4.640 -0.012 0.000 0.247 25 D C -1.812 174.603 176.300 0.192 0.000 1.070 25 D CA -0.224 53.825 54.000 0.082 0.000 0.842 25 D CB 2.222 43.023 40.800 0.001 0.000 1.361 25 D HN 0.355 nan 8.370 nan 0.000 0.484 26 F N 3.227 123.218 119.950 0.069 0.000 2.499 26 F HA 0.206 4.727 4.527 -0.011 0.000 0.333 26 F C -0.236 175.611 175.800 0.078 0.000 1.138 26 F CA -0.699 57.339 58.000 0.063 0.000 0.945 26 F CB 0.774 39.796 39.000 0.036 0.000 1.181 26 F HN 0.253 nan 8.300 nan 0.000 0.435 27 D N 4.721 124.873 120.400 -0.414 0.000 2.692 27 D HA -0.196 4.437 4.640 -0.012 0.000 0.233 27 D C 1.310 177.594 176.300 -0.028 0.000 1.172 27 D CA 1.843 55.689 54.000 -0.256 0.000 0.636 27 D CB -1.046 39.559 40.800 -0.323 0.000 1.028 27 D HN 1.231 nan 8.370 nan 0.000 0.419 28 G N -0.755 108.056 108.800 0.019 0.000 2.205 28 G HA2 -0.292 3.661 3.960 -0.012 0.000 0.261 28 G HA3 -0.292 3.661 3.960 -0.012 0.000 0.261 28 G C -0.062 174.930 174.900 0.153 0.000 0.980 28 G CA 0.424 45.575 45.100 0.084 0.000 0.632 28 G HN 0.510 nan 8.290 nan 0.000 0.533 29 D N 0.557 121.067 120.400 0.183 0.000 2.198 29 D HA 0.387 5.020 4.640 -0.012 0.000 0.247 29 D C -0.073 176.376 176.300 0.248 0.000 1.010 29 D CA -0.408 53.725 54.000 0.221 0.000 0.880 29 D CB 1.489 42.438 40.800 0.248 0.000 1.209 29 D HN 0.385 nan 8.370 nan 0.000 0.451 30 E N 2.252 122.596 120.200 0.241 0.000 2.259 30 E HA 0.100 4.443 4.350 -0.012 0.000 0.281 30 E C 0.714 177.523 176.600 0.348 0.000 1.037 30 E CA -0.305 56.239 56.400 0.241 0.000 0.854 30 E CB 0.768 30.601 29.700 0.221 0.000 1.051 30 E HN 0.426 nan 8.360 nan 0.000 0.409 31 I N 4.867 125.630 120.570 0.322 0.000 2.400 31 I HA 0.063 4.226 4.170 -0.012 0.000 0.248 31 I C 0.554 177.047 176.117 0.627 0.000 1.109 31 I CA 0.506 62.109 61.300 0.506 0.000 1.425 31 I CB -0.123 38.111 38.000 0.390 0.000 1.094 31 I HN 0.473 nan 8.210 nan 0.000 0.425 32 F N -0.108 119.956 119.950 0.190 0.000 2.900 32 F HA 0.493 5.015 4.527 -0.008 0.000 0.321 32 F C -1.262 174.564 175.800 0.042 0.000 1.160 32 F CA -1.293 56.675 58.000 -0.053 0.000 0.890 32 F CB 0.807 39.423 39.000 -0.640 0.000 1.334 32 F HN 0.011 nan 8.300 nan 0.000 0.459 33 H N 0.084 119.247 119.070 0.155 0.000 3.037 33 H HA 0.704 5.255 4.556 -0.009 0.000 0.355 33 H C -1.889 173.624 175.328 0.308 0.000 1.263 33 H CA -0.671 55.460 56.048 0.139 0.000 1.129 33 H CB 1.281 31.096 29.762 0.088 0.000 1.861 33 H HN 1.268 nan 8.280 nan 0.000 0.546 34 V N 0.323 120.476 119.914 0.399 0.000 2.459 34 V HA 0.306 4.419 4.120 -0.012 0.000 0.295 34 V C 0.157 176.419 176.094 0.280 0.000 1.029 34 V CA -0.597 61.850 62.300 0.245 0.000 0.874 34 V CB 1.354 33.343 31.823 0.278 0.000 0.985 34 V HN 0.887 nan 8.190 nan 0.000 0.438 38 K N 0.841 121.277 120.400 0.061 0.000 2.283 38 K HA -0.005 4.308 4.320 -0.012 0.000 0.202 38 K C -0.329 176.295 176.600 0.039 0.000 1.048 38 K CA 0.927 57.242 56.287 0.048 0.000 0.948 38 K CB -0.053 32.478 32.500 0.052 0.000 0.742 38 K HN 0.331 nan 8.250 nan 0.000 0.458 39 K N 1.598 122.027 120.400 0.048 0.000 3.257 39 K HA -0.180 4.133 4.320 -0.012 0.000 0.270 39 K C -0.647 175.965 176.600 0.021 0.000 0.984 39 K CA 1.190 57.498 56.287 0.035 0.000 0.739 39 K CB -1.987 30.523 32.500 0.017 0.000 1.351 39 K HN 0.712 nan 8.250 nan 0.000 0.463 40 E N -1.714 118.503 120.200 0.028 0.000 2.367 40 E HA 0.439 4.782 4.350 -0.012 0.000 0.273 40 E C -0.928 175.661 176.600 -0.018 0.000 0.903 40 E CA -1.045 55.358 56.400 0.006 0.000 0.764 40 E CB 1.232 30.938 29.700 0.009 0.000 1.252 40 E HN -0.027 nan 8.360 nan 0.000 0.446 41 T N 1.493 116.011 114.554 -0.059 0.000 2.814 41 T HA 0.252 4.595 4.350 -0.012 0.000 0.297 41 T C -0.240 174.262 174.700 -0.330 0.000 0.956 41 T CA -0.376 61.598 62.100 -0.209 0.000 1.123 41 T CB 0.530 69.203 68.868 -0.325 0.000 0.902 41 T HN 0.308 nan 8.240 nan 0.000 0.528 42 V N 4.458 124.105 119.914 -0.444 0.000 2.350 42 V HA 0.296 4.409 4.120 -0.012 0.000 0.285 42 V C -0.505 175.366 176.094 -0.372 0.000 1.014 42 V CA -1.262 60.809 62.300 -0.381 0.000 0.831 42 V CB 0.527 32.077 31.823 -0.455 0.000 1.000 42 V HN 0.863 nan 8.190 nan 0.000 0.433 43 W N 3.854 125.185 121.300 0.051 0.000 2.266 43 W HA 0.452 5.101 4.660 -0.019 0.000 0.317 43 W C 1.490 178.052 176.519 0.071 0.000 1.310 43 W CA -0.449 56.981 57.345 0.141 0.000 1.207 43 W CB 0.506 30.035 29.460 0.115 0.000 1.199 43 W HN 0.471 nan 8.180 nan 0.000 0.544 44 R N 1.488 122.180 120.500 0.321 0.000 2.091 44 R HA -0.063 4.270 4.340 -0.012 0.000 0.238 44 R C 0.000 176.243 176.300 -0.095 0.000 1.136 44 R CA 1.374 57.565 56.100 0.151 0.000 0.959 44 R CB -0.553 29.889 30.300 0.238 0.000 0.856 44 R HN 0.363 nan 8.270 nan 0.000 0.437 45 L N 0.682 121.628 121.223 -0.462 0.000 2.325 45 L HA 0.273 4.606 4.340 -0.012 0.000 0.281 45 L C 0.708 177.333 176.870 -0.409 0.000 1.004 45 L CA -0.218 54.233 54.840 -0.648 0.000 0.823 45 L CB 1.746 43.033 42.059 -1.286 0.000 1.236 45 L HN 0.028 nan 8.230 nan 0.000 0.415 46 E N 1.322 121.428 120.200 -0.158 0.000 2.164 46 E HA -0.287 4.056 4.350 -0.012 0.000 0.206 46 E C 1.444 178.009 176.600 -0.058 0.000 1.032 46 E CA 2.232 58.606 56.400 -0.043 0.000 0.832 46 E CB 0.234 29.914 29.700 -0.034 0.000 0.742 46 E HN 0.738 nan 8.360 nan 0.000 0.460 47 E N -0.376 119.779 120.200 -0.076 0.000 2.070 47 E HA -0.235 4.108 4.350 -0.012 0.000 0.197 47 E C 2.165 178.892 176.600 0.212 0.000 1.004 47 E CA 1.379 57.830 56.400 0.085 0.000 0.805 47 E CB -0.703 29.067 29.700 0.118 0.000 0.744 47 E HN 0.387 nan 8.360 nan 0.000 0.451 48 F N 1.414 121.324 119.950 -0.067 0.000 2.085 48 F HA -0.243 4.275 4.527 -0.014 0.000 0.299 48 F C 2.689 178.009 175.800 -0.801 0.000 1.096 48 F CA 0.521 58.364 58.000 -0.262 0.000 1.227 48 F CB -0.706 38.275 39.000 -0.032 0.000 0.983 48 F HN 0.212 nan 8.300 nan 0.000 0.482 49 G N 0.083 108.318 108.800 -0.941 0.000 2.470 49 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.220 49 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.220 49 G C 1.560 176.134 174.900 -0.544 0.000 1.121 49 G CA 0.332 44.641 45.100 -1.318 0.000 0.766 49 G HN 0.309 nan 8.290 nan 0.000 0.553 50 R N -1.035 119.288 120.500 -0.296 0.000 2.189 50 R HA 0.120 4.453 4.340 -0.012 0.000 0.218 50 R C 1.527 177.518 176.300 -0.514 0.000 1.074 50 R CA 0.759 56.654 56.100 -0.341 0.000 0.991 50 R CB -0.149 29.953 30.300 -0.331 0.000 0.883 50 R HN 0.494 nan 8.270 nan 0.000 0.457 51 F N -0.904 118.879 119.950 -0.278 0.000 2.727 51 F HA 0.388 4.909 4.527 -0.011 0.000 0.302 51 F C 0.825 176.470 175.800 -0.259 0.000 1.107 51 F CA -0.420 57.444 58.000 -0.227 0.000 1.277 51 F CB 0.655 39.541 39.000 -0.190 0.000 1.079 51 F HN -0.091 nan 8.300 nan 0.000 0.594 52 A N -0.279 122.394 122.820 -0.246 0.000 2.530 52 A HA 0.835 5.148 4.320 -0.012 0.000 0.288 52 A C -0.690 176.776 177.584 -0.197 0.000 1.172 52 A CA -0.224 51.684 52.037 -0.215 0.000 0.733 52 A CB 1.160 20.048 19.000 -0.186 0.000 1.320 52 A HN 0.047 nan 8.150 nan 0.000 0.419 53 S N -0.952 114.804 115.700 0.093 0.000 2.570 53 S HA 0.801 5.264 4.470 -0.012 0.000 0.270 53 S C -1.343 173.423 174.600 0.277 0.000 1.149 53 S CA -0.508 57.849 58.200 0.263 0.000 0.837 53 S CB 1.438 64.693 63.200 0.092 0.000 1.124 53 S HN 1.746 nan 8.310 nan 0.000 0.465 54 F N 1.003 120.941 119.950 -0.019 0.000 2.581 54 F HA 0.581 5.105 4.527 -0.004 0.000 0.311 54 F C -0.749 174.969 175.800 -0.137 0.000 1.113 54 F CA -0.594 57.289 58.000 -0.194 0.000 0.935 54 F CB 1.874 40.516 39.000 -0.596 0.000 1.232 54 F HN 0.700 nan 8.300 nan 0.000 0.445 55 E N 4.509 124.178 120.200 -0.884 0.000 1.932 55 E HA 0.336 4.679 4.350 -0.012 0.000 0.275 55 E C 0.861 176.955 176.600 -0.844 0.000 1.159 55 E CA 0.373 56.375 56.400 -0.664 0.000 0.905 55 E CB 1.074 30.472 29.700 -0.503 0.000 1.059 55 E HN 0.799 nan 8.360 nan 0.000 0.400 56 A N 4.590 127.177 122.820 -0.388 0.000 1.927 56 A HA -0.311 4.002 4.320 -0.012 0.000 0.220 56 A C 1.871 179.329 177.584 -0.210 0.000 1.185 56 A CA 1.907 53.842 52.037 -0.170 0.000 0.639 56 A CB -0.330 18.637 19.000 -0.054 0.000 0.820 56 A HN 0.706 nan 8.150 nan 0.000 0.451 57 Q N -1.040 118.629 119.800 -0.218 0.000 2.268 57 Q HA -0.170 4.163 4.340 -0.012 0.000 0.210 57 Q C 2.073 177.960 176.000 -0.188 0.000 0.988 57 Q CA 1.234 56.937 55.803 -0.166 0.000 0.883 57 Q CB -0.500 28.153 28.738 -0.142 0.000 0.911 57 Q HN 0.746 nan 8.270 nan 0.000 0.430 58 G N 0.201 108.822 108.800 -0.299 0.000 2.422 58 G HA2 -0.187 3.766 3.960 -0.012 0.000 0.218 58 G HA3 -0.187 3.766 3.960 -0.012 0.000 0.218 58 G C 1.417 176.185 174.900 -0.220 0.000 1.140 58 G CA 0.685 45.649 45.100 -0.227 0.000 0.775 58 G HN 0.431 nan 8.290 nan 0.000 0.545 59 A N 0.491 123.097 122.820 -0.357 0.000 1.930 59 A HA 0.088 4.401 4.320 -0.012 0.000 0.217 59 A C 2.315 179.790 177.584 -0.183 0.000 1.175 59 A CA 1.585 53.261 52.037 -0.602 0.000 0.627 59 A CB -0.409 18.255 19.000 -0.560 0.000 0.815 59 A HN 0.423 nan 8.150 nan 0.000 0.443 60 L N -0.042 121.115 121.223 -0.111 0.000 2.012 60 L HA -0.097 4.236 4.340 -0.012 0.000 0.210 60 L C 2.660 179.510 176.870 -0.034 0.000 1.073 60 L CA 2.311 57.124 54.840 -0.044 0.000 0.748 60 L CB -0.960 41.074 42.059 -0.043 0.000 0.891 60 L HN 0.346 nan 8.230 nan 0.000 0.431 61 A N -0.464 122.329 122.820 -0.045 0.000 1.883 61 A HA -0.257 4.056 4.320 -0.012 0.000 0.217 61 A C 2.134 179.720 177.584 0.004 0.000 1.186 61 A CA 2.046 54.070 52.037 -0.022 0.000 0.624 61 A CB -0.934 18.054 19.000 -0.020 0.000 0.822 61 A HN 0.592 nan 8.150 nan 0.000 0.444 62 N N 0.100 118.819 118.700 0.030 0.000 2.043 62 N HA -0.119 4.614 4.740 -0.012 0.000 0.193 62 N C 1.559 177.124 175.510 0.091 0.000 1.037 62 N CA 1.537 54.647 53.050 0.100 0.000 0.851 62 N CB -0.375 38.248 38.487 0.226 0.000 1.027 62 N HN 0.359 nan 8.380 nan 0.000 0.422 63 I N 1.135 121.765 120.570 0.099 0.000 2.208 63 I HA -0.224 3.939 4.170 -0.012 0.000 0.245 63 I C 2.150 178.242 176.117 -0.043 0.000 1.097 63 I CA 0.938 62.285 61.300 0.079 0.000 1.363 63 I CB -1.496 36.569 38.000 0.108 0.000 1.051 63 I HN 0.068 nan 8.210 nan 0.000 0.413 64 A N 0.466 123.258 122.820 -0.048 0.000 1.908 64 A HA -0.169 4.144 4.320 -0.012 0.000 0.218 64 A C 2.498 180.017 177.584 -0.109 0.000 1.181 64 A CA 2.056 54.035 52.037 -0.097 0.000 0.627 64 A CB -0.927 18.041 19.000 -0.054 0.000 0.818 64 A HN 0.274 nan 8.150 nan 0.000 0.445 65 V N 0.409 120.292 119.914 -0.053 0.000 2.548 65 V HA -0.181 3.932 4.120 -0.012 0.000 0.249 65 V C 2.051 178.115 176.094 -0.051 0.000 1.055 65 V CA 1.952 64.228 62.300 -0.040 0.000 1.065 65 V CB -0.792 31.029 31.823 -0.003 0.000 0.681 65 V HN 0.472 nan 8.190 nan 0.000 0.462 66 D N 0.408 120.785 120.400 -0.038 0.000 2.104 66 D HA -0.211 4.422 4.640 -0.012 0.000 0.194 66 D C 2.133 178.371 176.300 -0.104 0.000 0.994 66 D CA 1.639 55.633 54.000 -0.008 0.000 0.830 66 D CB -0.177 40.667 40.800 0.074 0.000 0.959 66 D HN 0.450 nan 8.370 nan 0.000 0.452 67 K N 0.788 120.956 120.400 -0.386 0.000 2.026 67 K HA -0.119 4.194 4.320 -0.012 0.000 0.208 67 K C 2.036 178.476 176.600 -0.266 0.000 1.048 67 K CA 1.444 57.301 56.287 -0.717 0.000 0.929 67 K CB -0.091 31.711 32.500 -1.163 0.000 0.713 67 K HN 0.022 nan 8.250 nan 0.000 0.439 68 A N 1.506 124.218 122.820 -0.179 0.000 1.933 68 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 68 A C 1.807 179.362 177.584 -0.048 0.000 1.175 68 A CA 1.794 53.778 52.037 -0.088 0.000 0.628 68 A CB -0.620 18.341 19.000 -0.065 0.000 0.814 68 A HN 0.418 nan 8.150 nan 0.000 0.444 69 N N -0.122 118.555 118.700 -0.038 0.000 2.270 69 N HA -0.057 4.676 4.740 -0.012 0.000 0.181 69 N C 1.660 177.175 175.510 0.008 0.000 1.016 69 N CA 0.832 53.875 53.050 -0.010 0.000 0.870 69 N CB -0.423 38.065 38.487 0.002 0.000 0.979 69 N HN 0.508 nan 8.380 nan 0.000 0.431 70 L N 1.320 122.564 121.223 0.035 0.000 2.083 70 L HA -0.159 4.174 4.340 -0.012 0.000 0.209 70 L C 2.278 179.174 176.870 0.044 0.000 1.083 70 L CA 1.488 56.377 54.840 0.081 0.000 0.752 70 L CB -0.189 41.992 42.059 0.203 0.000 0.899 70 L HN 0.244 nan 8.230 nan 0.000 0.433 71 E N 0.173 120.391 120.200 0.029 0.000 2.031 71 E HA -0.170 4.173 4.350 -0.012 0.000 0.193 71 E C 1.271 177.856 176.600 -0.025 0.000 0.994 71 E CA 0.551 56.961 56.400 0.017 0.000 0.800 71 E CB -0.031 29.679 29.700 0.017 0.000 0.752 71 E HN 0.410 nan 8.360 nan 0.000 0.447 75 K N 1.688 121.805 120.400 -0.472 0.000 2.025 75 K HA 0.046 4.359 4.320 -0.012 0.000 0.207 75 K C 2.309 178.709 176.600 -0.334 0.000 1.049 75 K CA 1.379 57.309 56.287 -0.595 0.000 0.933 75 K CB -0.009 32.325 32.500 -0.277 0.000 0.714 75 K HN 0.133 nan 8.250 nan 0.000 0.438 76 R N 0.615 121.001 120.500 -0.191 0.000 2.127 76 R HA -0.105 4.228 4.340 -0.012 0.000 0.238 76 R C 1.962 178.195 176.300 -0.111 0.000 1.134 76 R CA 1.899 57.930 56.100 -0.115 0.000 0.975 76 R CB -0.247 30.007 30.300 -0.076 0.000 0.865 76 R HN 0.368 nan 8.270 nan 0.000 0.447 77 S N -0.154 115.461 115.700 -0.142 0.000 2.603 77 S HA -0.021 4.442 4.470 -0.012 0.000 0.220 77 S C 0.575 175.117 174.600 -0.097 0.000 0.967 77 S CA 0.285 58.426 58.200 -0.099 0.000 0.920 77 S CB 0.009 63.158 63.200 -0.086 0.000 0.773 77 S HN 0.493 nan 8.310 nan 0.000 0.529 78 N N 0.619 119.223 118.700 -0.161 0.000 2.815 78 N HA -0.214 4.519 4.740 -0.012 0.000 0.248 78 N C -1.092 174.444 175.510 0.044 0.000 1.110 78 N CA 0.873 53.891 53.050 -0.052 0.000 0.699 78 N CB -2.056 36.443 38.487 0.020 0.000 1.040 78 N HN 0.628 nan 8.380 nan 0.000 0.555 79 Y N -2.646 117.653 120.300 -0.001 0.000 3.389 79 Y HA -0.268 4.275 4.550 -0.012 0.000 0.213 79 Y C 0.602 176.497 175.900 -0.008 0.000 1.272 79 Y CA 1.233 59.330 58.100 -0.004 0.000 1.444 79 Y CB -2.472 35.983 38.460 -0.008 0.000 1.445 79 Y HN 0.114 nan 8.280 nan 0.000 0.583 80 T N 3.258 117.837 114.554 0.041 0.000 2.738 80 T HA 0.290 4.633 4.350 -0.012 0.000 0.293 80 T C -1.189 173.528 174.700 0.029 0.000 0.913 80 T CA -0.942 61.178 62.100 0.033 0.000 1.103 80 T CB 0.828 69.700 68.868 0.007 0.000 0.880 80 T HN 0.174 nan 8.240 nan 0.000 0.526 81 P HA 0.377 nan 4.420 nan 0.000 0.276 81 P C -0.118 177.191 177.300 0.014 0.000 1.252 81 P CA -0.767 62.343 63.100 0.017 0.000 0.802 81 P CB 1.077 32.777 31.700 -0.000 0.000 1.035 82 I N 0.232 120.811 120.570 0.015 0.000 2.581 82 I HA 0.107 4.270 4.170 -0.012 0.000 0.288 82 I C -0.076 176.064 176.117 0.039 0.000 1.047 82 I CA -0.144 61.175 61.300 0.032 0.000 1.374 82 I CB 0.886 38.914 38.000 0.046 0.000 1.423 82 I HN 0.278 nan 8.210 nan 0.000 0.549 83 T N 6.480 121.065 114.554 0.051 0.000 2.780 83 T HA 0.218 4.561 4.350 -0.012 0.000 0.294 83 T C -0.039 174.723 174.700 0.103 0.000 0.949 83 T CA -0.547 61.589 62.100 0.060 0.000 1.074 83 T CB 0.138 69.035 68.868 0.048 0.000 0.910 83 T HN 0.493 nan 8.240 nan 0.000 0.501 84 N N 2.226 121.004 118.700 0.131 0.000 2.492 84 N HA 0.200 4.933 4.740 -0.012 0.000 0.262 84 N C -0.737 174.895 175.510 0.203 0.000 1.202 84 N CA -0.031 53.154 53.050 0.226 0.000 0.926 84 N CB 1.005 39.645 38.487 0.256 0.000 1.078 84 N HN 0.277 nan 8.380 nan 0.000 0.454 85 V N 4.930 124.989 119.914 0.242 0.000 2.409 85 V HA 0.292 4.405 4.120 -0.012 0.000 0.290 85 V C -1.998 174.155 176.094 0.098 0.000 1.017 85 V CA -1.643 60.741 62.300 0.140 0.000 0.841 85 V CB 1.985 33.865 31.823 0.095 0.000 1.003 85 V HN 0.572 nan 8.190 nan 0.000 0.426 86 P HA 0.208 nan 4.420 nan 0.000 0.268 86 P C -2.671 174.574 177.300 -0.091 0.000 1.208 86 P CA -0.966 62.103 63.100 -0.051 0.000 0.777 86 P CB 0.416 32.120 31.700 0.007 0.000 0.875 87 P HA 0.257 nan 4.420 nan 0.000 0.278 87 P C -0.747 176.513 177.300 -0.067 0.000 1.266 87 P CA -0.276 62.764 63.100 -0.100 0.000 0.807 87 P CB 1.113 32.574 31.700 -0.398 0.000 1.094 88 E N 0.372 120.560 120.200 -0.019 0.000 2.155 88 E HA 0.396 4.738 4.350 -0.012 0.000 0.264 88 E C -1.323 175.261 176.600 -0.027 0.000 0.886 88 E CA -0.811 55.575 56.400 -0.022 0.000 0.752 88 E CB 1.238 30.934 29.700 -0.007 0.000 1.133 88 E HN 0.098 nan 8.360 nan 0.000 0.414 89 V N 3.796 123.687 119.914 -0.039 0.000 2.435 89 V HA 0.464 4.577 4.120 -0.012 0.000 0.290 89 V C -0.077 176.034 176.094 0.028 0.000 1.030 89 V CA -0.479 61.804 62.300 -0.029 0.000 0.881 89 V CB 1.754 33.524 31.823 -0.088 0.000 0.983 89 V HN 0.720 nan 8.190 nan 0.000 0.445 90 T N 3.655 118.272 114.554 0.105 0.000 2.912 90 T HA 0.657 5.000 4.350 -0.012 0.000 0.299 90 T C -0.851 174.043 174.700 0.322 0.000 1.052 90 T CA -0.435 61.759 62.100 0.156 0.000 0.996 90 T CB 2.023 70.917 68.868 0.043 0.000 1.070 90 T HN 0.360 nan 8.240 nan 0.000 0.465 91 V N 4.510 124.599 119.914 0.292 0.000 2.588 91 V HA 0.833 4.946 4.120 -0.012 0.000 0.304 91 V C -1.104 175.186 176.094 0.327 0.000 1.042 91 V CA -0.823 61.666 62.300 0.315 0.000 0.877 91 V CB 1.326 33.309 31.823 0.267 0.000 0.996 91 V HN 0.814 nan 8.190 nan 0.000 0.425 92 L N 1.960 123.351 121.223 0.279 0.000 2.775 92 L HA 0.859 5.192 4.340 -0.012 0.000 0.263 92 L C -0.104 176.799 176.870 0.055 0.000 1.017 92 L CA -0.611 54.357 54.840 0.215 0.000 0.891 92 L CB 1.584 43.838 42.059 0.325 0.000 1.482 92 L HN 0.633 nan 8.230 nan 0.000 0.410 93 T N -2.483 112.087 114.554 0.026 0.000 2.882 93 T HA 0.279 4.622 4.350 -0.012 0.000 0.287 93 T C 0.690 175.449 174.700 0.098 0.000 1.014 93 T CA 0.356 62.454 62.100 -0.002 0.000 1.049 93 T CB 0.818 69.732 68.868 0.077 0.000 1.001 93 T HN 0.852 nan 8.240 nan 0.000 0.525 94 N N 0.569 119.311 118.700 0.070 0.000 2.244 94 N HA -0.040 4.693 4.740 -0.012 0.000 0.183 94 N C 0.256 175.810 175.510 0.072 0.000 1.016 94 N CA 1.105 54.194 53.050 0.065 0.000 0.866 94 N CB 0.073 38.567 38.487 0.012 0.000 0.980 94 N HN 0.895 nan 8.380 nan 0.000 0.430 95 S N -2.133 113.616 115.700 0.081 0.000 2.615 95 S HA 0.451 4.914 4.470 -0.012 0.000 0.269 95 S C -3.068 171.600 174.600 0.114 0.000 1.161 95 S CA -1.375 56.874 58.200 0.083 0.000 0.817 95 S CB 1.442 64.671 63.200 0.049 0.000 1.131 95 S HN -0.011 nan 8.310 nan 0.000 0.467 96 P HA 0.168 nan 4.420 nan 0.000 0.262 96 P C 0.442 177.839 177.300 0.162 0.000 1.182 96 P CA -0.009 63.177 63.100 0.143 0.000 0.761 96 P CB 0.150 31.915 31.700 0.108 0.000 0.795 97 V N 0.982 121.048 119.914 0.253 0.000 2.953 97 V HA 0.472 4.585 4.120 -0.012 0.000 0.304 97 V C 0.008 176.266 176.094 0.274 0.000 1.073 97 V CA -0.289 62.187 62.300 0.293 0.000 1.064 97 V CB 0.424 32.575 31.823 0.546 0.000 1.047 97 V HN 0.558 nan 8.190 nan 0.000 0.478 98 E N 2.494 122.785 120.200 0.152 0.000 2.415 98 E HA 0.405 4.748 4.350 -0.012 0.000 0.302 98 E C -1.536 175.012 176.600 -0.088 0.000 0.907 98 E CA -0.856 55.586 56.400 0.070 0.000 0.798 98 E CB 1.672 31.399 29.700 0.045 0.000 1.315 98 E HN 0.696 nan 8.360 nan 0.000 0.396 99 L N 2.688 123.771 121.223 -0.234 0.000 2.581 99 L HA -0.064 4.269 4.340 -0.012 0.000 0.299 99 L C 1.498 178.271 176.870 -0.161 0.000 1.261 99 L CA 0.867 55.541 54.840 -0.276 0.000 0.866 99 L CB -0.200 41.661 42.059 -0.330 0.000 1.113 99 L HN 0.705 nan 8.230 nan 0.000 0.514 100 R N -0.622 119.787 120.500 -0.151 0.000 3.994 100 R HA -0.166 4.167 4.340 -0.012 0.000 0.403 100 R C -0.415 175.816 176.300 -0.116 0.000 1.126 100 R CA 0.945 56.977 56.100 -0.113 0.000 1.143 100 R CB -0.847 29.404 30.300 -0.082 0.000 1.695 100 R HN 0.695 nan 8.270 nan 0.000 0.555 101 E N 1.095 121.208 120.200 -0.145 0.000 2.141 101 E HA 0.296 4.639 4.350 -0.012 0.000 0.259 101 E C -2.475 173.997 176.600 -0.212 0.000 0.883 101 E CA -2.114 54.204 56.400 -0.136 0.000 0.744 101 E CB 1.634 31.279 29.700 -0.091 0.000 1.150 101 E HN -0.032 nan 8.360 nan 0.000 0.420 102 P HA -0.043 nan 4.420 nan 0.000 0.260 102 P C -0.220 176.935 177.300 -0.243 0.000 1.172 102 P CA 0.556 63.519 63.100 -0.230 0.000 0.760 102 P CB 0.510 32.126 31.700 -0.139 0.000 0.773 103 N N 2.030 120.505 118.700 -0.375 0.000 2.831 103 N HA 0.525 5.258 4.740 -0.012 0.000 0.276 103 N C -1.778 173.720 175.510 -0.020 0.000 1.416 103 N CA -0.575 52.346 53.050 -0.216 0.000 0.799 103 N CB 1.973 40.312 38.487 -0.247 0.000 1.554 103 N HN -0.071 nan 8.380 nan 0.000 0.541 104 V N 1.850 121.823 119.914 0.098 0.000 2.588 104 V HA 0.448 4.561 4.120 -0.012 0.000 0.304 104 V C -0.571 175.493 176.094 -0.049 0.000 1.042 104 V CA -0.770 61.563 62.300 0.056 0.000 0.877 104 V CB 1.734 33.539 31.823 -0.030 0.000 0.996 104 V HN 0.457 nan 8.190 nan 0.000 0.425 105 L N 5.685 126.705 121.223 -0.338 0.000 2.276 105 L HA 0.573 4.906 4.340 -0.012 0.000 0.286 105 L C -0.284 176.495 176.870 -0.153 0.000 1.061 105 L CA 0.092 54.580 54.840 -0.587 0.000 0.807 105 L CB 1.021 42.315 42.059 -1.276 0.000 1.177 105 L HN 0.480 nan 8.230 nan 0.000 0.429 106 I N 3.627 124.202 120.570 0.009 0.000 2.378 106 I HA 0.270 4.433 4.170 -0.012 0.000 0.291 106 I C -0.584 175.531 176.117 -0.004 0.000 0.992 106 I CA -0.461 60.864 61.300 0.043 0.000 1.154 106 I CB 1.711 39.640 38.000 -0.119 0.000 1.315 106 I HN 0.498 nan 8.210 nan 0.000 0.448 107 c N 7.637 126.195 118.600 -0.070 0.000 2.251 107 c HA 0.524 5.087 4.570 -0.012 0.000 0.323 107 c C -0.276 173.645 174.090 -0.281 0.000 1.241 107 c CA -0.650 55.580 56.329 -0.166 0.000 1.601 107 c CB -0.923 41.296 42.510 -0.485 0.000 2.251 107 c HN 0.567 nan 8.230 nan 0.000 0.488 108 F N 7.195 127.103 119.950 -0.069 0.000 2.411 108 F HA 0.529 5.049 4.527 -0.011 0.000 0.355 108 F C 0.557 176.231 175.800 -0.211 0.000 1.117 108 F CA -0.587 57.308 58.000 -0.175 0.000 1.139 108 F CB 0.546 39.507 39.000 -0.064 0.000 1.120 108 F HN 0.273 nan 8.300 nan 0.000 0.493 109 I N 3.329 123.826 120.570 -0.123 0.000 2.362 109 I HA 0.354 4.517 4.170 -0.012 0.000 0.289 109 I C -0.546 175.639 176.117 0.114 0.000 0.994 109 I CA -0.468 60.783 61.300 -0.082 0.000 1.158 109 I CB 1.180 39.036 38.000 -0.239 0.000 1.315 109 I HN 0.523 nan 8.210 nan 0.000 0.451 110 D N 5.107 125.609 120.400 0.171 0.000 2.552 110 D HA 0.364 4.997 4.640 -0.012 0.000 0.239 110 D C -0.521 175.896 176.300 0.195 0.000 1.139 110 D CA -0.500 53.596 54.000 0.160 0.000 0.914 110 D CB 1.958 42.780 40.800 0.037 0.000 1.461 110 D HN 0.406 nan 8.370 nan 0.000 0.462 111 K N 0.708 121.132 120.400 0.040 0.000 3.278 111 K HA -0.201 4.112 4.320 -0.012 0.000 0.270 111 K C -0.603 176.028 176.600 0.052 0.000 0.955 111 K CA 0.771 57.050 56.287 -0.014 0.000 0.723 111 K CB -1.879 30.616 32.500 -0.009 0.000 1.382 111 K HN 0.357 nan 8.250 nan 0.000 0.461 112 F N -2.897 117.033 119.950 -0.033 0.000 2.650 112 F HA 0.848 5.368 4.527 -0.013 0.000 0.320 112 F C -0.214 175.659 175.800 0.121 0.000 1.091 112 F CA -0.980 56.972 58.000 -0.079 0.000 0.962 112 F CB 2.422 41.223 39.000 -0.332 0.000 1.363 112 F HN -0.131 nan 8.300 nan 0.000 0.482 113 T N 1.521 116.263 114.554 0.314 0.000 2.907 113 T HA 0.415 4.758 4.350 -0.012 0.000 0.344 113 T C -3.198 171.795 174.700 0.488 0.000 1.675 113 T CA -1.086 61.232 62.100 0.364 0.000 1.076 113 T CB 1.900 70.912 68.868 0.240 0.000 1.483 113 T HN 0.654 nan 8.240 nan 0.000 0.487 114 P HA 0.303 nan 4.420 nan 0.000 0.273 114 P C -2.595 174.667 177.300 -0.064 0.000 1.250 114 P CA -1.272 61.890 63.100 0.103 0.000 0.793 114 P CB -0.308 31.442 31.700 0.082 0.000 1.011 115 P HA 0.081 nan 4.420 nan 0.000 0.231 115 P C -0.729 175.844 177.300 -1.213 0.000 1.756 115 P CA 0.303 62.540 63.100 -1.438 0.000 0.990 115 P CB -0.352 29.712 31.700 -2.728 0.000 1.973 116 V N 1.787 121.471 119.914 -0.383 0.000 2.612 116 V HA 0.430 4.543 4.120 -0.012 0.000 0.301 116 V C -0.281 175.668 176.094 -0.241 0.000 1.059 116 V CA -0.775 61.333 62.300 -0.320 0.000 0.886 116 V CB 2.707 34.213 31.823 -0.529 0.000 1.007 116 V HN 0.097 nan 8.190 nan 0.000 0.426 117 V N 4.208 124.085 119.914 -0.063 0.000 3.048 117 V HA 0.629 4.742 4.120 -0.012 0.000 0.303 117 V C -1.465 174.513 176.094 -0.194 0.000 1.214 117 V CA -0.533 61.647 62.300 -0.201 0.000 0.984 117 V CB 2.770 34.451 31.823 -0.238 0.000 1.054 117 V HN 0.996 nan 8.190 nan 0.000 0.430 118 N N 3.399 121.942 118.700 -0.262 0.000 2.417 118 N HA 0.700 5.433 4.740 -0.012 0.000 0.274 118 N C -1.523 173.802 175.510 -0.309 0.000 0.987 118 N CA -0.272 52.642 53.050 -0.226 0.000 0.912 118 N CB 1.897 40.270 38.487 -0.189 0.000 1.177 118 N HN 0.454 nan 8.380 nan 0.000 0.490 119 V N 2.421 122.107 119.914 -0.380 0.000 2.487 119 V HA 0.588 4.701 4.120 -0.012 0.000 0.298 119 V C -0.147 175.668 176.094 -0.464 0.000 1.028 119 V CA -0.722 61.225 62.300 -0.588 0.000 0.860 119 V CB 1.348 32.461 31.823 -1.183 0.000 0.991 119 V HN 0.855 nan 8.190 nan 0.000 0.427 120 T N 0.726 115.044 114.554 -0.393 0.000 2.893 120 T HA 0.625 4.968 4.350 -0.012 0.000 0.293 120 T C -1.143 173.436 174.700 -0.201 0.000 1.027 120 T CA -0.578 61.392 62.100 -0.217 0.000 0.988 120 T CB 1.271 70.078 68.868 -0.102 0.000 1.043 120 T HN 0.465 nan 8.240 nan 0.000 0.461 121 W N 2.477 123.745 121.300 -0.054 0.000 2.365 121 W HA 0.661 5.313 4.660 -0.013 0.000 0.316 121 W C -0.365 176.158 176.519 0.006 0.000 1.164 121 W CA -1.055 56.282 57.345 -0.013 0.000 1.204 121 W CB 1.216 30.691 29.460 0.025 0.000 1.213 121 W HN 0.482 nan 8.180 nan 0.000 0.539 122 L N 3.721 125.130 121.223 0.309 0.000 2.362 122 L HA 0.553 4.886 4.340 -0.012 0.000 0.275 122 L C -0.160 176.763 176.870 0.088 0.000 0.998 122 L CA -1.217 53.710 54.840 0.144 0.000 0.820 122 L CB 1.953 44.044 42.059 0.054 0.000 1.270 122 L HN 0.353 nan 8.230 nan 0.000 0.415 123 R N 4.060 124.544 120.500 -0.026 0.000 2.320 123 R HA 0.332 4.665 4.340 -0.012 0.000 0.319 123 R C -0.311 175.904 176.300 -0.143 0.000 0.969 123 R CA -0.249 55.707 56.100 -0.239 0.000 0.857 123 R CB 0.350 30.496 30.300 -0.257 0.000 1.160 123 R HN 0.717 nan 8.270 nan 0.000 0.491 124 N N 3.350 121.975 118.700 -0.125 0.000 2.741 124 N HA -0.201 4.532 4.740 -0.012 0.000 0.250 124 N C 0.560 176.058 175.510 -0.020 0.000 1.115 124 N CA 1.535 54.556 53.050 -0.048 0.000 0.724 124 N CB -1.231 37.227 38.487 -0.049 0.000 1.090 124 N HN 1.062 nan 8.380 nan 0.000 0.558 125 G N -1.134 107.654 108.800 -0.019 0.000 2.217 125 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.246 125 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.246 125 G C -0.071 174.826 174.900 -0.004 0.000 0.990 125 G CA 0.713 45.806 45.100 -0.010 0.000 0.627 125 G HN 0.492 nan 8.290 nan 0.000 0.522 126 K N 1.419 121.816 120.400 -0.005 0.000 2.185 126 K HA 0.495 4.808 4.320 -0.012 0.000 0.269 126 K C -2.701 173.914 176.600 0.026 0.000 0.987 126 K CA -2.087 54.204 56.287 0.007 0.000 0.865 126 K CB 1.830 34.331 32.500 0.002 0.000 1.090 126 K HN -0.017 nan 8.250 nan 0.000 0.450 127 P HA -0.042 nan 4.420 nan 0.000 0.265 127 P C -0.954 176.396 177.300 0.082 0.000 1.193 127 P CA -0.052 63.088 63.100 0.066 0.000 0.765 127 P CB 0.563 32.292 31.700 0.047 0.000 0.823 128 V N 3.863 123.856 119.914 0.132 0.000 2.540 128 V HA 0.287 4.400 4.120 -0.012 0.000 0.302 128 V C 0.743 176.924 176.094 0.145 0.000 1.035 128 V CA 0.025 62.398 62.300 0.121 0.000 0.873 128 V CB 1.835 33.732 31.823 0.123 0.000 0.992 128 V HN 0.512 nan 8.190 nan 0.000 0.428 129 T N 0.926 115.543 114.554 0.105 0.000 2.954 129 T HA 0.040 4.383 4.350 -0.012 0.000 0.252 129 T C 0.795 175.544 174.700 0.082 0.000 0.983 129 T CA 0.185 62.352 62.100 0.112 0.000 0.941 129 T CB 0.319 69.241 68.868 0.091 0.000 1.141 129 T HN 0.688 nan 8.240 nan 0.000 0.500 130 T N 2.384 116.973 114.554 0.059 0.000 2.738 130 T HA 0.349 4.692 4.350 -0.012 0.000 0.277 130 T C 1.502 176.220 174.700 0.030 0.000 0.981 130 T CA 0.909 63.035 62.100 0.042 0.000 1.211 130 T CB -0.059 68.831 68.868 0.037 0.000 0.932 130 T HN 0.516 nan 8.240 nan 0.000 0.522 131 G N 2.340 111.161 108.800 0.034 0.000 2.184 131 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.264 131 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.264 131 G C 0.444 175.368 174.900 0.040 0.000 0.975 131 G CA 0.151 45.266 45.100 0.025 0.000 0.642 131 G HN 1.341 nan 8.290 nan 0.000 0.536 132 V N -1.484 118.470 119.914 0.068 0.000 3.178 132 V HA 0.699 4.812 4.120 -0.012 0.000 0.306 132 V C 0.561 176.756 176.094 0.168 0.000 1.107 132 V CA 0.657 63.040 62.300 0.139 0.000 1.195 132 V CB 1.494 33.477 31.823 0.266 0.000 0.993 132 V HN 1.354 nan 8.190 nan 0.000 0.493 133 S N 1.470 117.312 115.700 0.237 0.000 2.596 133 S HA 0.699 5.162 4.470 -0.012 0.000 0.270 133 S C -0.977 173.706 174.600 0.140 0.000 1.155 133 S CA -0.183 58.136 58.200 0.199 0.000 0.827 133 S CB 1.897 65.229 63.200 0.221 0.000 1.130 133 S HN 1.256 nan 8.310 nan 0.000 0.467 134 E N 0.267 120.470 120.200 0.005 0.000 2.445 134 E HA 0.623 4.966 4.350 -0.012 0.000 0.279 134 E C -1.293 175.216 176.600 -0.151 0.000 1.018 134 E CA -0.934 55.277 56.400 -0.315 0.000 0.816 134 E CB 1.463 30.735 29.700 -0.713 0.000 1.356 134 E HN 0.396 nan 8.360 nan 0.000 0.462 135 T N 0.274 114.677 114.554 -0.251 0.000 2.949 135 T HA 0.520 4.863 4.350 -0.012 0.000 0.287 135 T C -0.347 174.228 174.700 -0.209 0.000 1.034 135 T CA -0.425 61.624 62.100 -0.084 0.000 1.018 135 T CB 1.514 70.443 68.868 0.102 0.000 1.135 135 T HN 0.527 nan 8.240 nan 0.000 0.532 136 V N 0.216 120.030 119.914 -0.166 0.000 3.134 136 V HA 0.630 4.743 4.120 -0.012 0.000 0.313 136 V C -0.319 175.712 176.094 -0.105 0.000 1.069 136 V CA -0.919 61.267 62.300 -0.190 0.000 1.048 136 V CB 0.190 31.857 31.823 -0.260 0.000 1.119 136 V HN 0.730 nan 8.190 nan 0.000 0.461 137 F N 2.698 122.697 119.950 0.082 0.000 2.571 137 F HA 0.299 4.818 4.527 -0.013 0.000 0.390 137 F C 0.568 176.502 175.800 0.223 0.000 1.043 137 F CA 0.320 58.402 58.000 0.138 0.000 1.164 137 F CB -0.389 38.606 39.000 -0.008 0.000 1.049 137 F HN 0.304 nan 8.300 nan 0.000 0.552 138 L N 6.425 127.823 121.223 0.291 0.000 2.357 138 L HA 0.451 4.784 4.340 -0.012 0.000 0.273 138 L C -1.977 175.001 176.870 0.180 0.000 1.080 138 L CA -2.218 52.755 54.840 0.223 0.000 0.803 138 L CB 0.880 43.056 42.059 0.194 0.000 1.174 138 L HN 0.336 nan 8.230 nan 0.000 0.443 139 P HA 0.336 nan 4.420 nan 0.000 0.276 139 P C -1.154 176.068 177.300 -0.130 0.000 1.252 139 P CA -0.516 62.531 63.100 -0.087 0.000 0.802 139 P CB 1.245 32.909 31.700 -0.061 0.000 1.035 140 R N -0.075 120.291 120.500 -0.223 0.000 2.740 140 R HA 0.210 4.543 4.340 -0.012 0.000 0.273 140 R C 1.238 177.413 176.300 -0.209 0.000 0.998 140 R CA -0.635 55.349 56.100 -0.194 0.000 0.900 140 R CB 1.514 31.675 30.300 -0.232 0.000 1.223 140 R HN 0.390 nan 8.270 nan 0.000 0.466 141 E N 0.674 120.756 120.200 -0.197 0.000 2.153 141 E HA -0.203 4.140 4.350 -0.012 0.000 0.194 141 E C 0.339 176.642 176.600 -0.495 0.000 0.988 141 E CA 1.600 57.849 56.400 -0.251 0.000 0.811 141 E CB 0.040 29.632 29.700 -0.179 0.000 0.746 141 E HN 0.558 nan 8.360 nan 0.000 0.466 142 D N -0.919 119.229 120.400 -0.420 0.000 2.336 142 D HA -0.112 4.521 4.640 -0.012 0.000 0.229 142 D C -0.065 175.930 176.300 -0.509 0.000 1.061 142 D CA 0.154 53.867 54.000 -0.478 0.000 0.875 142 D CB -0.109 40.538 40.800 -0.255 0.000 0.904 142 D HN 0.141 nan 8.370 nan 0.000 0.525 143 H N -2.150 116.774 119.070 -0.243 0.000 3.132 143 H HA -0.135 4.414 4.556 -0.012 0.000 0.237 143 H C -0.243 174.764 175.328 -0.534 0.000 1.189 143 H CA 0.305 56.148 56.048 -0.341 0.000 1.129 143 H CB -1.896 27.735 29.762 -0.219 0.000 1.225 143 H HN 0.236 nan 8.280 nan 0.000 0.323 144 L N -0.325 120.636 121.223 -0.436 0.000 2.440 144 L HA 0.609 4.942 4.340 -0.012 0.000 0.262 144 L C 0.746 177.114 176.870 -0.838 0.000 1.072 144 L CA -0.266 54.273 54.840 -0.501 0.000 0.798 144 L CB 0.316 42.216 42.059 -0.265 0.000 1.307 144 L HN -0.017 nan 8.230 nan 0.000 0.475 145 F N -0.543 119.076 119.950 -0.551 0.000 2.618 145 F HA 0.705 5.225 4.527 -0.012 0.000 0.332 145 F C 0.099 175.557 175.800 -0.571 0.000 1.061 145 F CA -0.870 56.789 58.000 -0.568 0.000 0.974 145 F CB 1.274 39.901 39.000 -0.622 0.000 1.310 145 F HN 0.115 nan 8.300 nan 0.000 0.491 146 R N 0.768 121.234 120.500 -0.057 0.000 2.795 146 R HA 0.642 4.975 4.340 -0.012 0.000 0.275 146 R C -1.451 174.842 176.300 -0.011 0.000 0.981 146 R CA -1.214 54.873 56.100 -0.021 0.000 0.917 146 R CB 2.995 33.249 30.300 -0.076 0.000 1.202 146 R HN 0.619 nan 8.270 nan 0.000 0.469 147 K N 2.301 122.596 120.400 -0.175 0.000 2.557 147 K HA 0.372 4.685 4.320 -0.012 0.000 0.257 147 K C -1.736 174.552 176.600 -0.520 0.000 0.933 147 K CA -0.504 55.618 56.287 -0.274 0.000 0.820 147 K CB 1.306 33.680 32.500 -0.209 0.000 1.330 147 K HN 0.311 nan 8.250 nan 0.000 0.432 148 F N 2.423 122.222 119.950 -0.252 0.000 2.480 148 F HA 0.474 4.993 4.527 -0.013 0.000 0.329 148 F C 0.353 175.701 175.800 -0.753 0.000 1.091 148 F CA -0.560 57.141 58.000 -0.499 0.000 0.972 148 F CB 1.520 40.176 39.000 -0.573 0.000 1.150 148 F HN 0.307 nan 8.300 nan 0.000 0.467 149 H N 1.852 120.559 119.070 -0.605 0.000 2.679 149 H HA 0.373 4.923 4.556 -0.011 0.000 0.360 149 H C -1.485 173.662 175.328 -0.302 0.000 1.105 149 H CA -0.710 55.091 56.048 -0.412 0.000 1.196 149 H CB 2.197 31.742 29.762 -0.360 0.000 1.636 149 H HN 0.542 nan 8.280 nan 0.000 0.531 150 Y N 1.716 122.250 120.300 0.391 0.000 2.524 150 Y HA 0.334 4.876 4.550 -0.013 0.000 0.344 150 Y C -0.235 175.685 175.900 0.032 0.000 1.012 150 Y CA -1.033 57.197 58.100 0.218 0.000 1.068 150 Y CB 2.140 40.618 38.460 0.029 0.000 1.249 150 Y HN 0.311 nan 8.280 nan 0.000 0.468 151 L N 4.886 125.934 121.223 -0.291 0.000 2.492 151 L HA 0.531 4.864 4.340 -0.012 0.000 0.258 151 L C -3.181 173.457 176.870 -0.388 0.000 1.028 151 L CA -1.943 52.475 54.840 -0.703 0.000 0.900 151 L CB 1.500 42.424 42.059 -1.891 0.000 1.191 151 L HN 0.409 nan 8.230 nan 0.000 0.459 152 P HA 0.266 nan 4.420 nan 0.000 0.269 152 P C -1.015 176.326 177.300 0.069 0.000 1.209 152 P CA 0.463 63.547 63.100 -0.026 0.000 0.776 152 P CB 0.495 32.174 31.700 -0.034 0.000 0.876 153 F N 0.784 120.604 119.950 -0.216 0.000 2.779 153 F HA 0.543 5.062 4.527 -0.012 0.000 0.316 153 F C -2.467 173.283 175.800 -0.084 0.000 1.164 153 F CA -1.391 56.517 58.000 -0.153 0.000 0.924 153 F CB 0.639 39.471 39.000 -0.280 0.000 1.348 153 F HN -0.039 nan 8.300 nan 0.000 0.467 154 L N 3.079 124.194 121.223 -0.180 0.000 2.294 154 L HA 0.510 4.843 4.340 -0.012 0.000 0.283 154 L C -2.477 174.242 176.870 -0.251 0.000 1.015 154 L CA -1.777 52.886 54.840 -0.295 0.000 0.831 154 L CB 1.170 43.175 42.059 -0.091 0.000 1.217 154 L HN 0.480 nan 8.230 nan 0.000 0.420 155 P HA 0.055 nan 4.420 nan 0.000 0.264 155 P C -0.478 176.799 177.300 -0.037 0.000 1.183 155 P CA 0.505 63.533 63.100 -0.120 0.000 0.763 155 P CB 0.831 32.420 31.700 -0.185 0.000 0.807 156 S N 0.578 116.342 115.700 0.107 0.000 2.596 156 S HA 0.442 4.905 4.470 -0.012 0.000 0.270 156 S C 0.883 175.518 174.600 0.058 0.000 1.155 156 S CA -0.033 58.177 58.200 0.016 0.000 0.827 156 S CB 0.771 64.033 63.200 0.103 0.000 1.130 156 S HN 0.481 nan 8.310 nan 0.000 0.467 157 T N -0.310 114.254 114.554 0.016 0.000 3.057 157 T HA 0.139 4.482 4.350 -0.012 0.000 0.254 157 T C 1.104 175.879 174.700 0.125 0.000 1.094 157 T CA 0.894 63.073 62.100 0.131 0.000 1.088 157 T CB -0.348 68.580 68.868 0.099 0.000 0.934 157 T HN 0.748 nan 8.240 nan 0.000 0.497 158 E N 0.871 121.125 120.200 0.090 0.000 2.216 158 E HA 0.074 4.417 4.350 -0.012 0.000 0.192 158 E C -0.082 176.562 176.600 0.073 0.000 0.973 158 E CA -0.108 56.333 56.400 0.068 0.000 0.851 158 E CB -0.177 29.549 29.700 0.043 0.000 0.804 158 E HN 0.363 nan 8.360 nan 0.000 0.477 159 D N 1.763 122.228 120.400 0.109 0.000 2.382 159 D HA 0.144 4.777 4.640 -0.012 0.000 0.245 159 D C -0.846 175.520 176.300 0.110 0.000 1.120 159 D CA 0.111 54.149 54.000 0.063 0.000 0.890 159 D CB 2.390 43.268 40.800 0.129 0.000 1.201 159 D HN -0.053 nan 8.370 nan 0.000 0.433 160 V N 4.413 124.319 119.914 -0.014 0.000 2.462 160 V HA 0.224 4.337 4.120 -0.012 0.000 0.288 160 V C -1.397 174.746 176.094 0.082 0.000 1.020 160 V CA -0.574 61.812 62.300 0.142 0.000 0.857 160 V CB 0.242 32.161 31.823 0.160 0.000 1.013 160 V HN 0.344 nan 8.190 nan 0.000 0.431 161 Y N 3.739 124.233 120.300 0.323 0.000 2.326 161 Y HA 0.663 5.206 4.550 -0.012 0.000 0.324 161 Y C 0.630 176.668 175.900 0.229 0.000 1.291 161 Y CA -0.336 57.919 58.100 0.258 0.000 1.348 161 Y CB 0.959 39.543 38.460 0.206 0.000 1.294 161 Y HN 0.526 nan 8.280 nan 0.000 0.525 162 D N 0.022 120.628 120.400 0.343 0.000 2.947 162 D HA 0.166 4.799 4.640 -0.012 0.000 0.224 162 D C -1.621 174.781 176.300 0.169 0.000 1.230 162 D CA -0.358 53.726 54.000 0.139 0.000 0.871 162 D CB 2.446 43.211 40.800 -0.058 0.000 1.671 162 D HN 0.552 nan 8.370 nan 0.000 0.507 163 c N 3.514 122.105 118.600 -0.015 0.000 2.239 163 c HA 0.424 4.987 4.570 -0.012 0.000 0.323 163 c C 0.298 174.206 174.090 -0.304 0.000 1.205 163 c CA -0.602 55.510 56.329 -0.363 0.000 1.584 163 c CB -0.614 41.568 42.510 -0.545 0.000 2.201 163 c HN 0.492 nan 8.230 nan 0.000 0.475 164 R N 4.887 125.208 120.500 -0.300 0.000 2.216 164 R HA 0.618 4.951 4.340 -0.012 0.000 0.332 164 R C -1.136 174.979 176.300 -0.309 0.000 1.056 164 R CA -0.143 55.814 56.100 -0.239 0.000 0.901 164 R CB 0.765 30.963 30.300 -0.170 0.000 1.039 164 R HN 0.672 nan 8.270 nan 0.000 0.456 165 V N 4.375 124.125 119.914 -0.272 0.000 2.555 165 V HA 0.335 4.448 4.120 -0.012 0.000 0.302 165 V C -0.465 175.490 176.094 -0.231 0.000 1.038 165 V CA -0.726 61.392 62.300 -0.303 0.000 0.887 165 V CB 1.957 33.584 31.823 -0.328 0.000 0.991 165 V HN 0.809 nan 8.190 nan 0.000 0.434 166 E N 3.366 123.419 120.200 -0.244 0.000 2.199 166 E HA 0.618 4.961 4.350 -0.012 0.000 0.269 166 E C -1.257 175.206 176.600 -0.227 0.000 0.899 166 E CA -0.655 55.623 56.400 -0.204 0.000 0.772 166 E CB 2.094 31.674 29.700 -0.200 0.000 1.155 166 E HN 0.720 nan 8.360 nan 0.000 0.408 167 H N 2.636 121.513 119.070 -0.322 0.000 3.140 167 H HA 0.014 4.563 4.556 -0.012 0.000 0.336 167 H C -0.314 174.891 175.328 -0.206 0.000 1.142 167 H CA -0.579 55.234 56.048 -0.391 0.000 1.308 167 H CB 0.642 30.201 29.762 -0.338 0.000 1.970 167 H HN 0.712 nan 8.280 nan 0.000 0.521 168 W N 2.791 123.860 121.300 -0.386 0.000 2.389 168 W HA -0.081 4.571 4.660 -0.013 0.000 0.267 168 W C 1.824 178.370 176.519 0.045 0.000 1.219 168 W CA 1.452 58.700 57.345 -0.163 0.000 1.189 168 W CB -1.111 28.215 29.460 -0.224 0.000 1.129 168 W HN 0.748 nan 8.180 nan 0.000 0.581 169 G N 0.251 109.374 108.800 0.538 0.000 2.448 169 G HA2 -0.004 3.949 3.960 -0.012 0.000 0.218 169 G HA3 -0.004 3.949 3.960 -0.012 0.000 0.218 169 G C 0.856 175.876 174.900 0.200 0.000 1.135 169 G CA 0.009 45.345 45.100 0.394 0.000 0.784 169 G HN 0.016 nan 8.290 nan 0.000 0.543 170 L N 0.088 121.409 121.223 0.165 0.000 2.479 170 L HA 0.270 4.603 4.340 -0.012 0.000 0.248 170 L C 0.919 177.828 176.870 0.065 0.000 1.205 170 L CA -0.493 54.389 54.840 0.070 0.000 0.817 170 L CB 0.637 42.710 42.059 0.023 0.000 1.162 170 L HN -0.030 nan 8.230 nan 0.000 0.486 171 D N -0.383 120.038 120.400 0.036 0.000 2.389 171 D HA 0.067 4.700 4.640 -0.012 0.000 0.206 171 D C -0.014 176.299 176.300 0.021 0.000 1.055 171 D CA 0.448 54.467 54.000 0.033 0.000 0.856 171 D CB 0.796 41.610 40.800 0.023 0.000 0.957 171 D HN 0.661 nan 8.370 nan 0.000 0.509 172 E N -0.282 119.924 120.200 0.010 0.000 2.392 172 E HA 0.344 4.687 4.350 -0.012 0.000 0.281 172 E C -3.138 173.447 176.600 -0.025 0.000 1.088 172 E CA -1.500 54.898 56.400 -0.004 0.000 0.850 172 E CB 0.756 30.452 29.700 -0.006 0.000 1.267 172 E HN -0.338 nan 8.360 nan 0.000 0.438 173 P HA 0.014 nan 4.420 nan 0.000 0.266 173 P C -0.931 176.327 177.300 -0.070 0.000 1.186 173 P CA -0.033 63.025 63.100 -0.070 0.000 0.767 173 P CB 0.372 32.029 31.700 -0.072 0.000 0.820 174 L N 3.252 124.418 121.223 -0.096 0.000 2.313 174 L HA 0.439 4.772 4.340 -0.012 0.000 0.283 174 L C -1.352 175.453 176.870 -0.108 0.000 1.013 174 L CA -0.888 53.899 54.840 -0.088 0.000 0.816 174 L CB 0.823 42.826 42.059 -0.094 0.000 1.236 174 L HN 0.125 nan 8.230 nan 0.000 0.419 175 L N 5.882 127.054 121.223 -0.085 0.000 2.305 175 L HA 0.500 4.833 4.340 -0.012 0.000 0.284 175 L C -0.310 176.519 176.870 -0.068 0.000 1.013 175 L CA -0.283 54.496 54.840 -0.102 0.000 0.819 175 L CB 1.315 43.302 42.059 -0.119 0.000 1.227 175 L HN 0.400 nan 8.230 nan 0.000 0.417 176 K N 2.916 123.286 120.400 -0.050 0.000 2.293 176 K HA 0.349 4.662 4.320 -0.012 0.000 0.267 176 K C -0.311 176.362 176.600 0.122 0.000 1.010 176 K CA -0.643 55.669 56.287 0.043 0.000 0.875 176 K CB 0.932 33.462 32.500 0.050 0.000 1.106 176 K HN 0.447 nan 8.250 nan 0.000 0.450 177 H N 1.107 120.258 119.070 0.135 0.000 2.679 177 H HA 0.150 4.699 4.556 -0.012 0.000 0.369 177 H C -0.596 174.910 175.328 0.296 0.000 1.178 177 H CA 0.597 56.753 56.048 0.180 0.000 1.419 177 H CB 0.775 30.596 29.762 0.098 0.000 1.458 177 H HN 0.640 nan 8.280 nan 0.000 0.605 178 W N 1.959 123.473 121.300 0.356 0.000 3.901 178 W HA 0.255 4.909 4.660 -0.011 0.000 0.274 178 W C -1.715 174.971 176.519 0.280 0.000 1.278 178 W CA -0.442 57.049 57.345 0.244 0.000 1.235 178 W CB 0.815 30.386 29.460 0.185 0.000 1.261 178 W HN 0.713 nan 8.180 nan 0.000 0.546 179 E N 4.597 124.263 120.200 -0.889 0.000 2.388 179 E HA 0.329 4.672 4.350 -0.012 0.000 0.280 179 E C -1.627 174.335 176.600 -1.063 0.000 1.019 179 E CA -1.191 54.809 56.400 -0.667 0.000 0.806 179 E CB 1.559 31.183 29.700 -0.127 0.000 1.246 179 E HN 0.290 nan 8.360 nan 0.000 0.443 180 F N 3.107 122.706 119.950 -0.586 0.000 2.612 180 F HA 0.162 4.682 4.527 -0.012 0.000 0.389 180 F C 0.682 176.342 175.800 -0.233 0.000 1.055 180 F CA 1.813 59.654 58.000 -0.264 0.000 1.232 180 F CB -0.008 39.023 39.000 0.052 0.000 1.044 180 F HN 0.800 nan 8.300 nan 0.000 0.560 181 D N 0.000 119.844 120.400 -0.927 0.000 6.856 181 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 181 D CA 0.000 53.599 54.000 -0.668 0.000 0.868 181 D CB 0.000 40.460 40.800 -0.567 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683