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 2cf9_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.142 176.117 0.042 0.000 1.063 16 I CA 0.000 61.326 61.300 0.043 0.000 1.566 16 I CB 0.000 38.010 38.000 0.017 0.000 1.214 17 V N 5.734 125.679 119.914 0.052 0.000 2.439 17 V HA 0.419 4.498 4.120 -0.069 0.000 0.282 17 V C 0.844 176.969 176.094 0.051 0.000 1.039 17 V CA -0.264 62.064 62.300 0.047 0.000 0.913 17 V CB 1.214 33.065 31.823 0.046 0.000 0.983 17 V HN 0.869 nan 8.190 nan 0.000 0.460 18 E N 1.699 121.922 120.200 0.039 0.000 2.637 18 E HA -0.179 4.130 4.350 -0.069 0.000 0.265 18 E C 0.582 177.208 176.600 0.043 0.000 1.073 18 E CA 0.953 57.376 56.400 0.038 0.000 0.778 18 E CB -1.140 28.585 29.700 0.041 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N -0.006 108.815 108.800 0.035 0.000 2.736 19 G HA2 0.692 4.611 3.960 -0.069 0.000 0.229 19 G HA3 0.692 4.611 3.960 -0.069 0.000 0.229 19 G C -0.021 174.887 174.900 0.013 0.000 1.380 19 G CA 0.378 45.495 45.100 0.028 0.000 1.040 19 G HN 0.334 nan 8.290 nan 0.000 0.568 20 S N -1.328 114.373 115.700 0.001 0.000 2.651 20 S HA 0.490 4.918 4.470 -0.069 0.000 0.279 20 S C -1.597 172.993 174.600 -0.017 0.000 1.148 20 S CA -0.837 57.362 58.200 -0.002 0.000 0.837 20 S CB 1.965 65.168 63.200 0.004 0.000 1.138 20 S HN 0.340 nan 8.310 nan 0.000 0.478 21 D N 1.802 122.198 120.400 -0.007 0.000 2.458 21 D HA 0.473 5.072 4.640 -0.069 0.000 0.243 21 D C 0.602 176.906 176.300 0.007 0.000 1.146 21 D CA 0.535 54.532 54.000 -0.004 0.000 0.877 21 D CB 0.763 41.580 40.800 0.028 0.000 1.176 21 D HN 0.862 nan 8.370 nan 0.000 0.461 22 A N 3.142 125.962 122.820 0.000 0.000 2.425 22 A HA 0.109 4.387 4.320 -0.069 0.000 0.242 22 A C 0.549 178.187 177.584 0.090 0.000 1.077 22 A CA -0.210 51.835 52.037 0.013 0.000 0.781 22 A CB 0.214 19.194 19.000 -0.032 0.000 1.020 22 A HN 0.556 nan 8.150 nan 0.000 0.494 23 E N 0.753 120.949 120.200 -0.006 0.000 2.373 23 E HA 0.207 4.516 4.350 -0.069 0.000 0.263 23 E C -0.146 176.382 176.600 -0.120 0.000 1.073 23 E CA -0.588 55.782 56.400 -0.050 0.000 0.894 23 E CB 0.524 30.185 29.700 -0.065 0.000 1.008 23 E HN 0.466 nan 8.360 nan 0.000 0.420 24 I N 2.350 122.789 120.570 -0.218 0.000 2.821 24 I HA -0.097 4.031 4.170 -0.069 0.000 0.294 24 I C 1.536 177.585 176.117 -0.114 0.000 1.210 24 I CA 1.214 62.370 61.300 -0.239 0.000 1.430 24 I CB -0.832 37.056 38.000 -0.188 0.000 1.356 24 I HN 0.935 nan 8.210 nan 0.000 0.563 25 G N 5.508 114.264 108.800 -0.072 0.000 2.155 25 G HA2 -0.354 3.565 3.960 -0.069 0.000 0.257 25 G HA3 -0.354 3.565 3.960 -0.069 0.000 0.257 25 G C 1.007 175.741 174.900 -0.277 0.000 0.983 25 G CA 0.600 45.621 45.100 -0.131 0.000 0.676 25 G HN 0.620 nan 8.290 nan 0.000 0.528 26 M N -0.102 119.337 119.600 -0.269 0.000 2.229 26 M HA 0.168 4.607 4.480 -0.069 0.000 0.264 26 M C 1.438 177.367 176.300 -0.619 0.000 1.063 26 M CA 1.901 56.990 55.300 -0.352 0.000 1.114 26 M CB 0.222 32.678 32.600 -0.240 0.000 1.387 26 M HN 0.336 nan 8.290 nan 0.000 0.420 27 S N 0.235 115.534 115.700 -0.669 0.000 2.235 27 S HA 0.328 4.756 4.470 -0.069 0.000 0.152 27 S C -2.058 171.929 174.600 -1.022 0.000 1.649 27 S CA -1.245 56.337 58.200 -1.030 0.000 1.277 27 S CB 0.574 63.435 63.200 -0.564 0.000 1.299 27 S HN 0.193 nan 8.310 nan 0.000 0.388 28 P HA 0.077 nan 4.420 nan 0.000 0.237 28 P C 0.687 177.820 177.300 -0.279 0.000 1.178 28 P CA 0.208 62.993 63.100 -0.525 0.000 0.766 28 P CB -0.338 31.128 31.700 -0.390 0.000 0.876 29 W N -0.885 120.400 121.300 -0.026 0.000 3.139 29 W HA 0.365 4.988 4.660 -0.061 0.000 0.260 29 W C 0.662 177.207 176.519 0.042 0.000 1.312 29 W CA -0.584 56.759 57.345 -0.003 0.000 1.606 29 W CB -1.488 27.963 29.460 -0.016 0.000 1.118 29 W HN -0.144 nan 8.180 nan 0.000 0.675 30 Q N 1.998 121.836 119.800 0.064 0.000 2.300 30 Q HA 0.254 4.553 4.340 -0.069 0.000 0.280 30 Q C -0.713 175.437 176.000 0.251 0.000 1.033 30 Q CA 0.347 56.234 55.803 0.140 0.000 0.903 30 Q CB 0.827 29.548 28.738 -0.028 0.000 1.195 30 Q HN 0.103 nan 8.270 nan 0.000 0.386 31 V N 5.676 125.767 119.914 0.296 0.000 2.604 31 V HA 0.397 4.476 4.120 -0.069 0.000 0.305 31 V C -0.324 175.996 176.094 0.377 0.000 1.043 31 V CA -0.824 61.653 62.300 0.294 0.000 0.888 31 V CB 1.794 33.752 31.823 0.224 0.000 0.995 31 V HN 0.913 nan 8.190 nan 0.000 0.429 32 M N 5.634 125.406 119.600 0.287 0.000 2.113 32 M HA 0.540 4.978 4.480 -0.069 0.000 0.352 32 M C -1.386 175.007 176.300 0.155 0.000 1.170 32 M CA -0.459 54.958 55.300 0.194 0.000 1.053 32 M CB 0.779 33.271 32.600 -0.179 0.000 1.601 32 M HN 0.534 nan 8.290 nan 0.000 0.459 33 L N 5.909 127.240 121.223 0.179 0.000 2.265 33 L HA 0.431 4.730 4.340 -0.069 0.000 0.288 33 L C -1.065 175.918 176.870 0.187 0.000 1.058 33 L CA -0.317 54.617 54.840 0.156 0.000 0.809 33 L CB 0.581 42.710 42.059 0.116 0.000 1.179 33 L HN 0.657 nan 8.230 nan 0.000 0.429 34 F N 4.349 124.298 119.950 -0.001 0.000 2.507 34 F HA 0.473 4.970 4.527 -0.051 0.000 0.328 34 F C 0.348 176.139 175.800 -0.017 0.000 1.136 34 F CA -0.666 57.321 58.000 -0.022 0.000 0.930 34 F CB 1.213 40.187 39.000 -0.044 0.000 1.166 34 F HN 0.426 nan 8.300 nan 0.000 0.436 35 R N 2.127 122.327 120.500 -0.500 0.000 2.745 35 R HA 0.387 4.685 4.340 -0.069 0.000 0.251 35 R C -0.213 175.752 176.300 -0.560 0.000 1.257 35 R CA -0.376 55.485 56.100 -0.397 0.000 1.102 35 R CB 0.457 30.580 30.300 -0.296 0.000 1.151 35 R HN 0.687 nan 8.270 nan 0.000 0.571 36 S N 2.561 118.178 115.700 -0.138 0.000 2.571 36 S HA 0.074 4.503 4.470 -0.069 0.000 0.297 36 S C -1.851 172.688 174.600 -0.101 0.000 1.234 36 S CA -0.961 57.178 58.200 -0.102 0.000 1.120 36 S CB 0.195 63.357 63.200 -0.064 0.000 0.923 36 S HN 0.392 nan 8.310 nan 0.000 0.504 37 P HA 0.096 nan 4.420 nan 0.000 0.272 37 P C -0.650 176.530 177.300 -0.199 0.000 1.240 37 P CA -0.487 62.546 63.100 -0.112 0.000 0.791 37 P CB 0.493 32.143 31.700 -0.083 0.000 0.978 38 Q N 1.138 120.821 119.800 -0.195 0.000 2.286 38 Q HA 0.132 4.431 4.340 -0.069 0.000 0.265 38 Q C 0.321 176.114 176.000 -0.345 0.000 1.080 38 Q CA 0.467 56.053 55.803 -0.363 0.000 0.906 38 Q CB 0.209 28.925 28.738 -0.038 0.000 1.227 38 Q HN 0.478 nan 8.270 nan 0.000 0.409 39 E N 1.661 121.509 120.200 -0.586 0.000 2.407 39 E HA 0.330 4.639 4.350 -0.069 0.000 0.279 39 E C -1.418 175.054 176.600 -0.213 0.000 1.012 39 E CA -1.082 55.162 56.400 -0.260 0.000 0.800 39 E CB 0.837 30.452 29.700 -0.142 0.000 1.276 39 E HN 0.276 nan 8.360 nan 0.000 0.452 40 L N 2.344 123.576 121.223 0.014 0.000 2.410 40 L HA 0.179 4.478 4.340 -0.069 0.000 0.273 40 L C -0.182 176.717 176.870 0.049 0.000 1.144 40 L CA 0.233 55.129 54.840 0.094 0.000 0.863 40 L CB 0.303 42.438 42.059 0.128 0.000 1.140 40 L HN 0.820 nan 8.230 nan 0.000 0.463 41 L N 3.785 125.042 121.223 0.057 0.000 2.286 41 L HA 0.221 4.519 4.340 -0.069 0.000 0.203 41 L C 0.336 177.258 176.870 0.086 0.000 1.068 41 L CA 0.266 55.132 54.840 0.044 0.000 0.811 41 L CB 0.255 42.323 42.059 0.016 0.000 0.989 41 L HN 0.660 nan 8.230 nan 0.000 0.467 42 c N -2.049 116.623 118.600 0.121 0.000 3.231 42 c HA 0.508 5.036 4.570 -0.069 0.000 0.343 42 c C 0.319 174.522 174.090 0.188 0.000 1.349 42 c CA -1.158 55.251 56.329 0.135 0.000 1.209 42 c CB 0.851 43.404 42.510 0.072 0.000 1.475 42 c HN 0.441 nan 8.230 nan 0.000 0.460 43 G N 0.338 109.256 108.800 0.197 0.000 2.547 43 G HA2 0.869 4.788 3.960 -0.069 0.000 0.291 43 G HA3 0.869 4.788 3.960 -0.069 0.000 0.291 43 G C -0.455 174.557 174.900 0.187 0.000 1.211 43 G CA 0.505 45.742 45.100 0.230 0.000 0.950 43 G HN 1.805 nan 8.290 nan 0.000 0.504 44 A N -1.049 121.897 122.820 0.209 0.000 2.483 44 A HA 0.810 5.089 4.320 -0.069 0.000 0.294 44 A C -0.428 177.289 177.584 0.221 0.000 1.077 44 A CA 0.171 52.325 52.037 0.194 0.000 0.633 44 A CB 0.840 19.947 19.000 0.178 0.000 1.318 44 A HN 2.124 nan 8.150 nan 0.000 0.455 45 S N -0.710 115.121 115.700 0.218 0.000 2.569 45 S HA 0.695 5.124 4.470 -0.069 0.000 0.280 45 S C -1.259 173.477 174.600 0.228 0.000 1.111 45 S CA -0.583 57.762 58.200 0.241 0.000 0.887 45 S CB 1.466 64.799 63.200 0.221 0.000 1.095 45 S HN 1.840 nan 8.310 nan 0.000 0.476 46 L N 3.042 124.413 121.223 0.247 0.000 2.260 46 L HA 0.545 4.844 4.340 -0.069 0.000 0.289 46 L C 0.515 177.489 176.870 0.173 0.000 1.057 46 L CA -0.358 54.610 54.840 0.214 0.000 0.811 46 L CB 0.383 42.560 42.059 0.196 0.000 1.184 46 L HN 0.866 nan 8.230 nan 0.000 0.429 47 I N 1.008 121.686 120.570 0.179 0.000 4.070 47 I HA 0.390 4.519 4.170 -0.069 0.000 0.328 47 I C 0.459 176.667 176.117 0.152 0.000 1.298 47 I CA 0.279 61.657 61.300 0.130 0.000 1.173 47 I CB 0.120 38.193 38.000 0.123 0.000 1.051 47 I HN 0.593 nan 8.210 nan 0.000 0.409 48 S N 0.537 116.382 115.700 0.243 0.000 2.757 48 S HA 0.209 4.638 4.470 -0.069 0.000 0.285 48 S C 0.015 174.848 174.600 0.389 0.000 1.196 48 S CA 0.027 58.411 58.200 0.307 0.000 0.856 48 S CB 0.922 64.311 63.200 0.315 0.000 1.212 48 S HN 0.265 nan 8.310 nan 0.000 0.516 49 D N -0.272 120.351 120.400 0.372 0.000 2.350 49 D HA 0.015 4.613 4.640 -0.069 0.000 0.216 49 D C 1.173 177.553 176.300 0.134 0.000 0.968 49 D CA 0.740 54.880 54.000 0.233 0.000 0.894 49 D CB -0.133 40.597 40.800 -0.117 0.000 0.909 49 D HN 0.458 nan 8.370 nan 0.000 0.520 50 R N -2.006 118.574 120.500 0.133 0.000 2.544 50 R HA 0.259 4.558 4.340 -0.069 0.000 0.303 50 R C -1.089 175.089 176.300 -0.203 0.000 0.939 50 R CA -0.257 55.807 56.100 -0.060 0.000 1.102 50 R CB 0.426 30.650 30.300 -0.128 0.000 1.440 50 R HN 0.012 nan 8.270 nan 0.000 0.532 51 W N -0.057 121.303 121.300 0.101 0.000 2.656 51 W HA 0.588 5.207 4.660 -0.069 0.000 0.327 51 W C -0.940 175.645 176.519 0.110 0.000 1.041 51 W CA -0.807 56.595 57.345 0.095 0.000 1.229 51 W CB 1.994 31.493 29.460 0.065 0.000 1.397 51 W HN -0.381 nan 8.180 nan 0.000 0.479 52 V N 4.755 124.884 119.914 0.358 0.000 2.495 52 V HA 0.432 4.511 4.120 -0.069 0.000 0.298 52 V C -0.820 175.446 176.094 0.287 0.000 1.031 52 V CA -1.065 61.398 62.300 0.272 0.000 0.871 52 V CB 1.535 33.477 31.823 0.198 0.000 0.988 52 V HN 0.350 nan 8.190 nan 0.000 0.432 53 L N 4.458 125.828 121.223 0.245 0.000 2.309 53 L HA 0.867 5.166 4.340 -0.069 0.000 0.282 53 L C -0.011 176.978 176.870 0.198 0.000 1.036 53 L CA 0.976 55.955 54.840 0.231 0.000 0.806 53 L CB 1.793 43.978 42.059 0.210 0.000 1.220 53 L HN 0.863 nan 8.230 nan 0.000 0.429 54 T N 2.863 117.524 114.554 0.179 0.000 2.671 54 T HA 0.801 5.110 4.350 -0.069 0.000 0.300 54 T C -1.310 173.427 174.700 0.062 0.000 1.238 54 T CA -0.066 62.104 62.100 0.116 0.000 1.020 54 T CB 1.135 70.054 68.868 0.086 0.000 1.503 54 T HN 0.865 nan 8.240 nan 0.000 0.497 55 A N 0.659 123.453 122.820 -0.043 0.000 2.327 55 A HA 0.707 4.985 4.320 -0.069 0.000 0.283 55 A C 1.529 178.955 177.584 -0.263 0.000 1.127 55 A CA 0.284 52.234 52.037 -0.144 0.000 0.810 55 A CB 0.198 19.036 19.000 -0.270 0.000 1.066 55 A HN 1.213 nan 8.150 nan 0.000 0.492 56 A N 1.337 123.963 122.820 -0.322 0.000 1.940 56 A HA -0.186 4.093 4.320 -0.069 0.000 0.219 56 A C 1.803 179.137 177.584 -0.416 0.000 1.176 56 A CA 1.861 53.580 52.037 -0.530 0.000 0.631 56 A CB -1.064 17.220 19.000 -1.194 0.000 0.814 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -1.808 117.149 119.070 -0.188 0.000 2.521 57 H HA -0.084 4.431 4.556 -0.069 0.000 0.286 57 H C 1.785 177.129 175.328 0.026 0.000 1.034 57 H CA 1.354 57.429 56.048 0.046 0.000 1.278 57 H CB -0.761 29.090 29.762 0.147 0.000 1.386 57 H HN 0.429 nan 8.280 nan 0.000 0.567 58 c N 1.128 119.474 118.600 -0.423 0.000 2.448 58 c HA 0.192 4.720 4.570 -0.069 0.000 0.280 58 c C 1.445 175.492 174.090 -0.072 0.000 1.398 58 c CA -0.063 56.144 56.329 -0.203 0.000 1.774 58 c CB -0.756 41.630 42.510 -0.206 0.000 1.888 58 c HN 0.339 nan 8.230 nan 0.000 0.519 59 L N -0.813 120.364 121.223 -0.077 0.000 2.313 59 L HA 0.421 4.719 4.340 -0.069 0.000 0.268 59 L C 0.392 177.243 176.870 -0.030 0.000 1.010 59 L CA -0.079 54.735 54.840 -0.043 0.000 0.814 59 L CB 1.076 43.112 42.059 -0.038 0.000 1.304 59 L HN -0.135 nan 8.230 nan 0.000 0.441 60 T N -1.065 113.464 114.554 -0.042 0.000 2.881 60 T HA 0.125 4.434 4.350 -0.069 0.000 0.278 60 T C 0.876 175.549 174.700 -0.045 0.000 0.982 60 T CA -0.313 61.760 62.100 -0.046 0.000 0.989 60 T CB 1.139 69.981 68.868 -0.043 0.000 1.058 60 T HN 0.644 nan 8.240 nan 0.000 0.529 61 E N 1.003 121.170 120.200 -0.055 0.000 2.130 61 E HA -0.106 4.203 4.350 -0.069 0.000 0.196 61 E C 1.893 178.472 176.600 -0.035 0.000 0.998 61 E CA 1.555 57.924 56.400 -0.051 0.000 0.806 61 E CB -0.121 29.538 29.700 -0.069 0.000 0.738 61 E HN 0.534 nan 8.360 nan 0.000 0.459 62 N N 0.316 118.995 118.700 -0.035 0.000 2.494 62 N HA -0.095 4.604 4.740 -0.069 0.000 0.182 62 N C 0.401 175.895 175.510 -0.025 0.000 1.076 62 N CA 0.333 53.367 53.050 -0.027 0.000 0.908 62 N CB 0.148 38.618 38.487 -0.028 0.000 0.967 62 N HN 0.139 nan 8.380 nan 0.000 0.449 63 D N 0.810 121.192 120.400 -0.030 0.000 2.277 63 D HA 0.035 4.634 4.640 -0.069 0.000 0.208 63 D C 0.733 177.010 176.300 -0.037 0.000 0.962 63 D CA 0.658 54.636 54.000 -0.037 0.000 0.865 63 D CB 0.338 41.112 40.800 -0.042 0.000 0.939 63 D HN 0.329 nan 8.370 nan 0.000 0.510 64 L N -2.746 118.467 121.223 -0.016 0.000 2.341 64 L HA 0.622 4.920 4.340 -0.069 0.000 0.254 64 L C -1.100 175.799 176.870 0.048 0.000 1.040 64 L CA -1.146 53.698 54.840 0.007 0.000 0.837 64 L CB 1.872 43.936 42.059 0.007 0.000 1.425 64 L HN -0.347 nan 8.230 nan 0.000 0.414 65 L N 0.672 121.960 121.223 0.108 0.000 2.354 65 L HA 0.710 5.009 4.340 -0.069 0.000 0.264 65 L C -0.924 176.022 176.870 0.126 0.000 1.008 65 L CA -1.121 53.791 54.840 0.119 0.000 0.819 65 L CB 2.488 44.644 42.059 0.161 0.000 1.339 65 L HN 0.383 nan 8.230 nan 0.000 0.420 66 V N 2.103 122.069 119.914 0.088 0.000 2.398 66 V HA 0.455 4.534 4.120 -0.069 0.000 0.286 66 V C -0.315 175.815 176.094 0.059 0.000 1.026 66 V CA -0.482 61.870 62.300 0.087 0.000 0.868 66 V CB 1.556 33.430 31.823 0.085 0.000 0.982 66 V HN 0.644 nan 8.190 nan 0.000 0.443 67 R N 6.055 126.578 120.500 0.037 0.000 2.343 67 R HA 0.713 5.012 4.340 -0.069 0.000 0.320 67 R C -1.139 175.178 176.300 0.028 0.000 0.956 67 R CA -0.439 55.649 56.100 -0.019 0.000 0.836 67 R CB 1.712 31.919 30.300 -0.156 0.000 1.151 67 R HN 0.577 nan 8.270 nan 0.000 0.450 68 I N 0.383 120.986 120.570 0.054 0.000 2.646 68 I HA 0.455 4.584 4.170 -0.069 0.000 0.299 68 I C 0.952 177.124 176.117 0.092 0.000 1.036 68 I CA -0.768 60.595 61.300 0.105 0.000 1.074 68 I CB 2.171 40.247 38.000 0.127 0.000 1.258 68 I HN 0.861 nan 8.210 nan 0.000 0.430 69 G N 3.018 111.893 108.800 0.125 0.000 2.136 69 G HA2 -0.224 3.695 3.960 -0.069 0.000 0.242 69 G HA3 -0.224 3.695 3.960 -0.069 0.000 0.242 69 G C 0.068 175.016 174.900 0.080 0.000 0.989 69 G CA -0.240 44.933 45.100 0.121 0.000 0.682 69 G HN 0.603 nan 8.290 nan 0.000 0.522 70 K N -1.272 119.214 120.400 0.143 0.000 2.098 70 K HA 0.580 4.858 4.320 -0.069 0.000 0.257 70 K C 0.778 177.600 176.600 0.370 0.000 0.999 70 K CA -0.248 56.118 56.287 0.131 0.000 0.924 70 K CB 1.124 33.576 32.500 -0.080 0.000 1.028 70 K HN 0.356 nan 8.250 nan 0.000 0.466 71 H N -0.340 118.830 119.070 0.168 0.000 2.027 71 H HA 0.115 4.618 4.556 -0.089 0.000 0.209 71 H C 0.111 175.631 175.328 0.320 0.000 0.903 71 H CA 0.210 56.396 56.048 0.230 0.000 1.078 71 H CB 0.236 30.024 29.762 0.043 0.000 1.248 71 H HN 0.476 nan 8.280 nan 0.000 0.432 72 S N 0.987 116.735 115.700 0.080 0.000 2.549 72 S HA 0.005 4.434 4.470 -0.069 0.000 0.286 72 S C 1.530 176.063 174.600 -0.111 0.000 1.314 72 S CA 0.041 58.232 58.200 -0.015 0.000 1.062 72 S CB 0.566 63.745 63.200 -0.034 0.000 0.865 72 S HN 0.551 nan 8.310 nan 0.000 0.498 73 R N 2.133 122.572 120.500 -0.102 0.000 2.062 73 R HA -0.086 4.213 4.340 -0.069 0.000 0.231 73 R C 2.071 178.184 176.300 -0.311 0.000 1.136 73 R CA 2.208 58.093 56.100 -0.358 0.000 0.948 73 R CB -0.748 29.532 30.300 -0.033 0.000 0.845 73 R HN 0.864 nan 8.270 nan 0.000 0.430 74 T N -2.711 111.755 114.554 -0.147 0.000 3.015 74 T HA 0.270 4.579 4.350 -0.069 0.000 0.250 74 T C 1.062 175.706 174.700 -0.094 0.000 1.057 74 T CA 0.219 62.260 62.100 -0.099 0.000 1.066 74 T CB -0.184 68.665 68.868 -0.031 0.000 0.959 74 T HN 0.295 nan 8.240 nan 0.000 0.488 75 R N 0.558 121.002 120.500 -0.093 0.000 2.594 75 R HA 0.546 4.845 4.340 -0.069 0.000 0.272 75 R C -0.023 176.232 176.300 -0.075 0.000 1.074 75 R CA -0.560 55.502 56.100 -0.064 0.000 1.105 75 R CB -0.673 29.588 30.300 -0.064 0.000 1.008 75 R HN 0.550 nan 8.270 nan 0.000 0.472 76 Y N 1.032 121.254 120.300 -0.130 0.000 2.433 76 Y HA 0.587 5.111 4.550 -0.043 0.000 0.411 76 Y C 0.655 176.488 175.900 -0.111 0.000 1.383 76 Y CA -0.451 57.565 58.100 -0.140 0.000 1.896 76 Y CB 0.790 39.180 38.460 -0.118 0.000 1.750 76 Y HN 0.849 nan 8.280 nan 0.000 0.627 77 R N 1.214 121.275 120.500 -0.732 0.000 2.633 77 R HA 0.198 4.496 4.340 -0.069 0.000 0.255 77 R C -1.017 175.123 176.300 -0.267 0.000 1.106 77 R CA -0.185 55.614 56.100 -0.500 0.000 0.959 77 R CB 0.500 30.691 30.300 -0.182 0.000 1.259 77 R HN 0.847 nan 8.270 nan 0.000 0.453 78 N N 1.986 120.586 118.700 -0.166 0.000 2.863 78 N HA -0.213 4.486 4.740 -0.069 0.000 0.245 78 N C 0.088 175.540 175.510 -0.096 0.000 1.001 78 N CA 2.044 55.044 53.050 -0.083 0.000 0.901 78 N CB -1.094 37.361 38.487 -0.053 0.000 1.124 78 N HN 0.653 nan 8.380 nan 0.000 0.582 79 I N -0.297 120.163 120.570 -0.183 0.000 3.669 79 I HA 0.026 4.155 4.170 -0.069 0.000 0.255 79 I C 0.876 176.912 176.117 -0.136 0.000 1.144 79 I CA -0.210 60.959 61.300 -0.218 0.000 1.447 79 I CB 0.087 37.826 38.000 -0.434 0.000 1.622 79 I HN 0.098 nan 8.210 nan 0.000 0.435 80 E N 3.113 123.198 120.200 -0.192 0.000 2.374 80 E HA 0.253 4.562 4.350 -0.069 0.000 0.260 80 E C -0.779 175.806 176.600 -0.025 0.000 1.101 80 E CA -0.446 55.893 56.400 -0.102 0.000 0.907 80 E CB 0.843 30.454 29.700 -0.147 0.000 1.014 80 E HN -0.057 nan 8.360 nan 0.000 0.427 81 K N 2.254 122.671 120.400 0.028 0.000 2.270 81 K HA 0.459 4.738 4.320 -0.069 0.000 0.255 81 K C -0.623 176.009 176.600 0.053 0.000 0.936 81 K CA -0.674 55.648 56.287 0.057 0.000 0.809 81 K CB 1.669 34.214 32.500 0.076 0.000 1.131 81 K HN 0.563 nan 8.250 nan 0.000 0.427 82 I N 1.798 122.402 120.570 0.058 0.000 2.354 82 I HA 0.245 4.374 4.170 -0.069 0.000 0.292 82 I C -0.127 176.011 176.117 0.035 0.000 0.989 82 I CA -0.430 60.893 61.300 0.038 0.000 1.188 82 I CB 1.696 39.712 38.000 0.027 0.000 1.342 82 I HN 0.332 nan 8.210 nan 0.000 0.457 83 S N 6.721 122.443 115.700 0.036 0.000 2.536 83 S HA 0.649 5.078 4.470 -0.069 0.000 0.298 83 S C -0.366 174.248 174.600 0.023 0.000 1.083 83 S CA -0.821 57.395 58.200 0.028 0.000 0.995 83 S CB 2.142 65.363 63.200 0.034 0.000 1.058 83 S HN 0.458 nan 8.310 nan 0.000 0.488 84 M N 2.137 121.741 119.600 0.007 0.000 2.444 84 M HA 0.471 4.909 4.480 -0.069 0.000 0.319 84 M C -0.889 175.401 176.300 -0.016 0.000 1.183 84 M CA -0.521 54.779 55.300 -0.000 0.000 1.032 84 M CB 0.662 33.258 32.600 -0.008 0.000 1.569 84 M HN 0.379 nan 8.290 nan 0.000 0.468 85 L N 1.194 122.404 121.223 -0.021 0.000 2.292 85 L HA 0.250 4.548 4.340 -0.069 0.000 0.284 85 L C 1.109 177.941 176.870 -0.064 0.000 1.065 85 L CA -0.120 54.695 54.840 -0.042 0.000 0.806 85 L CB 1.060 43.100 42.059 -0.033 0.000 1.175 85 L HN 0.851 nan 8.230 nan 0.000 0.431 86 E N 2.336 122.481 120.200 -0.092 0.000 2.060 86 E HA -0.035 4.274 4.350 -0.069 0.000 0.189 86 E C 0.048 176.575 176.600 -0.122 0.000 0.974 86 E CA 0.754 57.097 56.400 -0.096 0.000 0.808 86 E CB 0.638 30.275 29.700 -0.105 0.000 0.768 86 E HN 0.442 nan 8.360 nan 0.000 0.453 87 K N 0.053 120.356 120.400 -0.161 0.000 2.557 87 K HA 0.384 4.663 4.320 -0.069 0.000 0.261 87 K C -1.774 174.629 176.600 -0.328 0.000 0.932 87 K CA -0.338 55.770 56.287 -0.298 0.000 0.829 87 K CB 1.431 33.682 32.500 -0.415 0.000 1.358 87 K HN 0.004 nan 8.250 nan 0.000 0.430 88 I N 4.249 124.590 120.570 -0.381 0.000 2.392 88 I HA 0.374 4.503 4.170 -0.069 0.000 0.295 88 I C -0.872 174.996 176.117 -0.414 0.000 0.985 88 I CA -0.789 60.379 61.300 -0.219 0.000 1.221 88 I CB 0.933 38.874 38.000 -0.098 0.000 1.366 88 I HN 0.529 nan 8.210 nan 0.000 0.467 89 Y N 6.335 126.728 120.300 0.154 0.000 2.332 89 Y HA 0.528 5.036 4.550 -0.070 0.000 0.326 89 Y C -0.192 175.934 175.900 0.376 0.000 0.978 89 Y CA -0.604 57.635 58.100 0.232 0.000 1.205 89 Y CB 1.071 39.669 38.460 0.229 0.000 1.131 89 Y HN 0.314 nan 8.280 nan 0.000 0.462 90 I N 3.311 124.103 120.570 0.371 0.000 2.385 90 I HA 0.161 4.290 4.170 -0.069 0.000 0.294 90 I C 0.424 176.629 176.117 0.146 0.000 0.988 90 I CA -0.882 60.550 61.300 0.220 0.000 1.265 90 I CB 0.746 38.820 38.000 0.122 0.000 1.388 90 I HN 0.598 nan 8.210 nan 0.000 0.480 91 H N 8.656 127.497 119.070 -0.383 0.000 3.125 91 H HA 0.016 4.530 4.556 -0.069 0.000 0.310 91 H C -1.627 173.579 175.328 -0.203 0.000 0.980 91 H CA -1.010 54.560 56.048 -0.797 0.000 1.422 91 H CB 1.211 30.397 29.762 -0.960 0.000 1.432 91 H HN 0.379 nan 8.280 nan 0.000 0.577 92 P HA -0.085 nan 4.420 nan 0.000 0.222 92 P C 0.458 177.868 177.300 0.183 0.000 1.147 92 P CA 1.128 64.281 63.100 0.089 0.000 0.790 92 P CB 0.287 32.016 31.700 0.049 0.000 0.780 93 R N -1.545 119.175 120.500 0.367 0.000 2.507 93 R HA 0.122 4.421 4.340 -0.069 0.000 0.298 93 R C 0.183 176.536 176.300 0.088 0.000 0.999 93 R CA -0.732 55.482 56.100 0.190 0.000 1.082 93 R CB -0.424 29.965 30.300 0.149 0.000 1.246 93 R HN 0.095 nan 8.270 nan 0.000 0.553 94 Y N 2.500 122.811 120.300 0.017 0.000 2.804 94 Y HA -0.104 4.405 4.550 -0.068 0.000 0.338 94 Y C 0.035 175.929 175.900 -0.009 0.000 1.252 94 Y CA -0.406 57.684 58.100 -0.016 0.000 1.576 94 Y CB -0.073 38.437 38.460 0.084 0.000 1.223 94 Y HN -0.073 nan 8.280 nan 0.000 0.536 95 N N 8.570 127.122 118.700 -0.246 0.000 3.105 95 N HA 0.037 4.735 4.740 -0.069 0.000 0.256 95 N C -0.299 174.879 175.510 -0.553 0.000 1.174 95 N CA -0.573 52.214 53.050 -0.438 0.000 1.030 95 N CB -0.307 38.016 38.487 -0.273 0.000 1.305 95 N HN 0.766 nan 8.380 nan 0.000 0.509 96 W N 3.044 123.878 121.300 -0.776 0.000 2.979 96 W HA 0.185 4.805 4.660 -0.068 0.000 0.425 96 W C 0.853 177.178 176.519 -0.324 0.000 0.884 96 W CA -0.628 56.355 57.345 -0.603 0.000 2.044 96 W CB -0.845 28.215 29.460 -0.667 0.000 0.872 96 W HN 0.481 nan 8.180 nan 0.000 0.759 97 E N 3.272 123.263 120.200 -0.349 0.000 2.517 97 E HA -0.385 3.924 4.350 -0.069 0.000 0.251 97 E C 1.130 177.572 176.600 -0.264 0.000 0.990 97 E CA 3.247 59.490 56.400 -0.261 0.000 1.133 97 E CB -0.442 29.118 29.700 -0.234 0.000 1.088 97 E HN 0.424 nan 8.360 nan 0.000 0.516 98 N N -0.285 118.248 118.700 -0.278 0.000 2.240 98 N HA 0.056 4.754 4.740 -0.069 0.000 0.240 98 N C 0.192 175.480 175.510 -0.370 0.000 1.277 98 N CA 0.287 53.124 53.050 -0.356 0.000 0.873 98 N CB 0.684 38.995 38.487 -0.294 0.000 1.222 98 N HN 0.369 nan 8.380 nan 0.000 0.507 99 L N 0.305 121.382 121.223 -0.244 0.000 4.089 99 L HA -0.203 4.095 4.340 -0.069 0.000 0.408 99 L C -0.709 176.187 176.870 0.043 0.000 1.184 99 L CA 0.301 55.097 54.840 -0.073 0.000 0.947 99 L CB -1.752 40.225 42.059 -0.137 0.000 2.066 99 L HN 0.354 nan 8.230 nan 0.000 0.851 100 D N 1.190 121.572 120.400 -0.031 0.000 2.414 100 D HA 0.295 4.894 4.640 -0.069 0.000 0.242 100 D C 0.758 177.077 176.300 0.030 0.000 1.129 100 D CA 0.566 54.565 54.000 -0.002 0.000 0.885 100 D CB 0.390 41.150 40.800 -0.065 0.000 1.198 100 D HN 0.279 nan 8.370 nan 0.000 0.437 101 R N 1.517 122.005 120.500 -0.020 0.000 3.261 101 R HA -0.207 4.092 4.340 -0.069 0.000 0.257 101 R C -0.826 175.455 176.300 -0.032 0.000 1.014 101 R CA 0.412 56.417 56.100 -0.159 0.000 0.681 101 R CB -1.668 28.323 30.300 -0.515 0.000 1.155 101 R HN 0.423 nan 8.270 nan 0.000 0.424 102 D N 1.473 121.921 120.400 0.079 0.000 2.508 102 D HA 0.368 4.967 4.640 -0.069 0.000 0.224 102 D C -0.239 176.043 176.300 -0.031 0.000 1.171 102 D CA 0.056 54.094 54.000 0.064 0.000 1.006 102 D CB 0.166 41.110 40.800 0.241 0.000 1.073 102 D HN 0.399 nan 8.370 nan 0.000 0.513 103 I N 1.210 121.693 120.570 -0.145 0.000 2.775 103 I HA 0.666 4.794 4.170 -0.069 0.000 0.295 103 I C -1.849 174.244 176.117 -0.041 0.000 1.287 103 I CA -0.551 60.730 61.300 -0.031 0.000 1.029 103 I CB 1.721 39.757 38.000 0.060 0.000 1.282 103 I HN 0.293 nan 8.210 nan 0.000 0.426 104 A N 6.995 129.907 122.820 0.153 0.000 2.594 104 A HA 0.819 5.098 4.320 -0.069 0.000 0.295 104 A C -2.095 175.746 177.584 0.429 0.000 1.071 104 A CA -0.534 51.686 52.037 0.305 0.000 0.685 104 A CB 1.705 20.778 19.000 0.122 0.000 1.285 104 A HN 0.623 nan 8.150 nan 0.000 0.405 105 L N 1.097 122.650 121.223 0.549 0.000 2.334 105 L HA 0.701 5.000 4.340 -0.069 0.000 0.273 105 L C -0.412 176.757 176.870 0.498 0.000 1.013 105 L CA -0.349 54.784 54.840 0.489 0.000 0.816 105 L CB 1.959 44.265 42.059 0.412 0.000 1.278 105 L HN 0.751 nan 8.230 nan 0.000 0.431 106 M N 3.120 122.979 119.600 0.431 0.000 2.197 106 M HA 0.389 4.828 4.480 -0.069 0.000 0.301 106 M C -0.761 175.602 176.300 0.104 0.000 0.987 106 M CA -0.453 54.999 55.300 0.254 0.000 0.921 106 M CB 2.224 34.910 32.600 0.143 0.000 1.569 106 M HN 0.353 nan 8.290 nan 0.000 0.431 107 K N 3.981 124.283 120.400 -0.163 0.000 2.201 107 K HA 0.587 4.865 4.320 -0.069 0.000 0.278 107 K C -1.171 175.228 176.600 -0.335 0.000 1.027 107 K CA -0.443 55.437 56.287 -0.678 0.000 0.909 107 K CB 0.934 32.871 32.500 -0.939 0.000 1.062 107 K HN 0.711 nan 8.250 nan 0.000 0.465 108 L N 4.592 125.631 121.223 -0.307 0.000 2.395 108 L HA 0.191 4.490 4.340 -0.069 0.000 0.269 108 L C 1.505 178.290 176.870 -0.142 0.000 1.133 108 L CA -0.386 54.362 54.840 -0.152 0.000 0.812 108 L CB 0.897 42.904 42.059 -0.085 0.000 1.125 108 L HN 0.711 nan 8.230 nan 0.000 0.452 109 K N 1.094 121.442 120.400 -0.086 0.000 2.097 109 K HA -0.045 4.233 4.320 -0.069 0.000 0.206 109 K C -0.030 176.535 176.600 -0.059 0.000 1.049 109 K CA 1.377 57.624 56.287 -0.067 0.000 0.933 109 K CB 0.120 32.594 32.500 -0.043 0.000 0.717 109 K HN 0.494 nan 8.250 nan 0.000 0.442 110 K N 0.404 120.774 120.400 -0.051 0.000 2.502 110 K HA 0.296 4.575 4.320 -0.069 0.000 0.257 110 K C -2.806 173.770 176.600 -0.040 0.000 0.938 110 K CA -2.008 54.254 56.287 -0.041 0.000 0.819 110 K CB 2.159 34.644 32.500 -0.025 0.000 1.333 110 K HN -0.164 nan 8.250 nan 0.000 0.434 111 P HA 0.032 nan 4.420 nan 0.000 0.271 111 P C -0.406 176.877 177.300 -0.028 0.000 1.216 111 P CA -0.409 62.666 63.100 -0.042 0.000 0.776 111 P CB 0.852 32.512 31.700 -0.067 0.000 0.881 112 V N 2.680 122.599 119.914 0.008 0.000 2.509 112 V HA 0.455 4.534 4.120 -0.069 0.000 0.284 112 V C 0.253 176.341 176.094 -0.009 0.000 1.047 112 V CA -0.605 61.724 62.300 0.050 0.000 0.952 112 V CB 0.793 32.700 31.823 0.140 0.000 0.988 112 V HN 0.782 nan 8.190 nan 0.000 0.469 113 A N 6.905 129.728 122.820 0.006 0.000 2.440 113 A HA 0.557 4.836 4.320 -0.069 0.000 0.251 113 A C -0.323 177.362 177.584 0.169 0.000 1.089 113 A CA -0.225 51.797 52.037 -0.026 0.000 0.779 113 A CB -0.113 18.890 19.000 0.006 0.000 1.022 113 A HN 0.662 nan 8.150 nan 0.000 0.492 114 F N 1.507 121.483 119.950 0.044 0.000 2.406 114 F HA 0.524 5.008 4.527 -0.071 0.000 0.327 114 F C 1.276 177.115 175.800 0.065 0.000 1.153 114 F CA -0.170 57.867 58.000 0.062 0.000 1.218 114 F CB 0.955 39.992 39.000 0.061 0.000 1.215 114 F HN 0.773 nan 8.300 nan 0.000 0.570 115 S N -0.445 115.412 115.700 0.261 0.000 2.757 115 S HA 0.328 4.756 4.470 -0.069 0.000 0.285 115 S C 0.130 174.697 174.600 -0.055 0.000 1.196 115 S CA -0.758 57.501 58.200 0.098 0.000 0.856 115 S CB 1.238 64.510 63.200 0.120 0.000 1.212 115 S HN 0.342 nan 8.310 nan 0.000 0.516 116 D N 0.080 120.297 120.400 -0.304 0.000 2.228 116 D HA -0.030 4.568 4.640 -0.069 0.000 0.203 116 D C 0.831 176.754 176.300 -0.628 0.000 0.988 116 D CA 1.745 55.390 54.000 -0.590 0.000 0.864 116 D CB -0.311 39.910 40.800 -0.965 0.000 0.928 116 D HN 0.617 nan 8.370 nan 0.000 0.469 117 Y N -0.802 119.480 120.300 -0.029 0.000 2.444 117 Y HA 0.371 4.899 4.550 -0.036 0.000 0.249 117 Y C 0.674 176.550 175.900 -0.040 0.000 1.134 117 Y CA -0.217 57.850 58.100 -0.056 0.000 1.261 117 Y CB 0.762 39.199 38.460 -0.037 0.000 1.143 117 Y HN -0.185 nan 8.280 nan 0.000 0.523 118 I N 0.304 120.933 120.570 0.099 0.000 2.500 118 I HA 0.362 4.490 4.170 -0.069 0.000 0.286 118 I C -1.351 174.783 176.117 0.029 0.000 1.063 118 I CA -0.542 60.820 61.300 0.102 0.000 1.062 118 I CB 1.787 39.901 38.000 0.191 0.000 1.223 118 I HN 0.030 nan 8.210 nan 0.000 0.435 119 H N 6.941 125.888 119.070 -0.206 0.000 3.123 119 H HA 0.373 4.886 4.556 -0.070 0.000 0.346 119 H C -2.958 172.276 175.328 -0.157 0.000 1.138 119 H CA -0.849 54.957 56.048 -0.403 0.000 1.273 119 H CB 3.080 32.718 29.762 -0.206 0.000 1.926 119 H HN 0.212 nan 8.280 nan 0.000 0.524 120 P HA 0.120 nan 4.420 nan 0.000 0.278 120 P C -0.511 176.832 177.300 0.071 0.000 1.238 120 P CA -0.323 62.701 63.100 -0.127 0.000 0.794 120 P CB 1.737 33.295 31.700 -0.236 0.000 0.955 121 V N 3.296 123.170 119.914 -0.066 0.000 2.904 121 V HA 0.175 4.254 4.120 -0.069 0.000 0.305 121 V C 0.063 175.968 176.094 -0.315 0.000 1.067 121 V CA -0.289 61.680 62.300 -0.553 0.000 1.044 121 V CB 0.962 32.179 31.823 -1.010 0.000 1.050 121 V HN 0.697 nan 8.190 nan 0.000 0.475 122 C N 5.374 124.431 119.300 -0.406 0.000 2.534 122 C HA 0.481 4.900 4.460 -0.069 0.000 0.385 122 C C 0.191 175.130 174.990 -0.084 0.000 1.264 122 C CA -0.832 58.004 59.018 -0.304 0.000 2.342 122 C CB -0.037 27.265 27.740 -0.730 0.000 2.564 122 C HN 0.713 nan 8.230 nan 0.000 0.603 123 L N 4.179 125.452 121.223 0.083 0.000 2.322 123 L HA 0.429 4.728 4.340 -0.069 0.000 0.279 123 L C -1.910 175.181 176.870 0.368 0.000 1.036 123 L CA -1.415 53.549 54.840 0.208 0.000 0.807 123 L CB 1.168 43.316 42.059 0.149 0.000 1.226 123 L HN 0.452 nan 8.230 nan 0.000 0.433 124 P HA 0.115 nan 4.420 nan 0.000 0.274 124 P C -1.453 175.942 177.300 0.158 0.000 1.231 124 P CA -0.403 62.781 63.100 0.140 0.000 0.790 124 P CB 0.878 32.591 31.700 0.022 0.000 0.951 125 D N 0.387 120.770 120.400 -0.029 0.000 2.529 125 D HA 0.202 4.801 4.640 -0.069 0.000 0.273 125 D C 1.370 177.342 176.300 -0.546 0.000 1.197 125 D CA -0.801 53.179 54.000 -0.034 0.000 1.070 125 D CB 0.541 41.345 40.800 0.007 0.000 1.134 125 D HN 0.244 nan 8.370 nan 0.000 0.590 126 R N -0.595 119.553 120.500 -0.587 0.000 2.103 126 R HA -0.209 4.090 4.340 -0.069 0.000 0.242 126 R C 1.455 177.412 176.300 -0.571 0.000 1.142 126 R CA 1.724 57.270 56.100 -0.923 0.000 0.960 126 R CB -0.083 30.076 30.300 -0.234 0.000 0.858 126 R HN 0.448 nan 8.270 nan 0.000 0.439 127 E N -0.029 119.968 120.200 -0.338 0.000 2.072 127 E HA -0.056 4.253 4.350 -0.069 0.000 0.191 127 E C 0.285 176.708 176.600 -0.296 0.000 0.985 127 E CA 1.264 57.513 56.400 -0.251 0.000 0.801 127 E CB -0.242 29.358 29.700 -0.168 0.000 0.750 127 E HN 0.237 nan 8.360 nan 0.000 0.452 128 T N 1.704 116.037 114.554 -0.369 0.000 2.792 128 T HA 0.137 4.445 4.350 -0.069 0.000 0.286 128 T C 0.967 175.442 174.700 -0.374 0.000 0.970 128 T CA 0.514 62.350 62.100 -0.439 0.000 1.187 128 T CB 0.087 68.561 68.868 -0.656 0.000 0.915 128 T HN 0.215 nan 8.240 nan 0.000 0.529 129 L N 0.866 121.992 121.223 -0.161 0.000 2.143 129 L HA -0.150 4.149 4.340 -0.069 0.000 0.481 129 L C 0.704 177.445 176.870 -0.215 0.000 0.721 129 L CA 0.488 55.282 54.840 -0.076 0.000 3.051 129 L CB -1.084 40.935 42.059 -0.066 0.000 0.790 129 L HN 0.513 nan 8.230 nan 0.000 0.723 130 L N 2.760 123.803 121.223 -0.300 0.000 2.391 130 L HA 0.172 4.471 4.340 -0.069 0.000 0.249 130 L C 0.348 176.982 176.870 -0.393 0.000 1.308 130 L CA 0.654 55.267 54.840 -0.378 0.000 1.209 130 L CB -0.071 41.759 42.059 -0.381 0.000 1.401 130 L HN 0.212 nan 8.230 nan 0.000 0.416 131 Q N 1.195 120.696 119.800 -0.499 0.000 2.356 131 Q HA 0.566 4.865 4.340 -0.069 0.000 0.270 131 Q C -0.240 175.550 176.000 -0.349 0.000 1.058 131 Q CA -0.843 54.636 55.803 -0.541 0.000 0.802 131 Q CB 2.810 30.927 28.738 -1.036 0.000 1.303 131 Q HN 0.509 nan 8.270 nan 0.000 0.444 132 A N 0.899 123.587 122.820 -0.220 0.000 2.567 132 A HA 0.382 4.661 4.320 -0.069 0.000 0.240 132 A C 1.226 178.794 177.584 -0.026 0.000 1.053 132 A CA 1.314 53.280 52.037 -0.118 0.000 0.755 132 A CB -0.588 18.353 19.000 -0.098 0.000 0.978 132 A HN 1.069 nan 8.150 nan 0.000 0.507 133 G N 0.842 109.655 108.800 0.022 0.000 2.317 133 G HA2 -0.243 3.676 3.960 -0.069 0.000 0.227 133 G HA3 -0.243 3.676 3.960 -0.069 0.000 0.227 133 G C 0.165 175.174 174.900 0.182 0.000 1.042 133 G CA 0.347 45.504 45.100 0.095 0.000 0.623 133 G HN 0.835 nan 8.290 nan 0.000 0.509 134 Y N 2.279 122.541 120.300 -0.064 0.000 2.526 134 Y HA 0.483 4.992 4.550 -0.069 0.000 0.330 134 Y C 1.217 177.093 175.900 -0.039 0.000 1.156 134 Y CA -0.138 57.926 58.100 -0.060 0.000 1.419 134 Y CB 0.536 38.946 38.460 -0.083 0.000 1.250 134 Y HN 0.169 nan 8.280 nan 0.000 0.540 135 K N 1.994 122.427 120.400 0.054 0.000 2.156 135 K HA 0.623 4.902 4.320 -0.069 0.000 0.271 135 K C 0.388 176.974 176.600 -0.023 0.000 0.995 135 K CA -0.475 55.823 56.287 0.019 0.000 0.890 135 K CB 1.374 33.865 32.500 -0.014 0.000 1.073 135 K HN 0.856 nan 8.250 nan 0.000 0.454 136 G N 1.220 109.942 108.800 -0.130 0.000 3.016 136 G HA2 0.550 4.469 3.960 -0.069 0.000 0.270 136 G HA3 0.550 4.469 3.960 -0.069 0.000 0.270 136 G C -1.326 173.204 174.900 -0.617 0.000 1.352 136 G CA -0.600 44.140 45.100 -0.600 0.000 1.060 136 G HN 0.513 nan 8.290 nan 0.000 0.538 137 R N -0.782 119.309 120.500 -0.680 0.000 2.575 137 R HA 0.600 4.898 4.340 -0.069 0.000 0.293 137 R C -1.737 174.411 176.300 -0.253 0.000 0.983 137 R CA -0.419 55.509 56.100 -0.286 0.000 0.887 137 R CB 2.193 32.467 30.300 -0.043 0.000 1.184 137 R HN 0.346 nan 8.270 nan 0.000 0.445 138 V N 3.039 122.904 119.914 -0.081 0.000 2.555 138 V HA 0.572 4.651 4.120 -0.069 0.000 0.302 138 V C -0.304 175.801 176.094 0.019 0.000 1.038 138 V CA -0.598 61.738 62.300 0.060 0.000 0.887 138 V CB 2.021 33.979 31.823 0.226 0.000 0.991 138 V HN 0.995 nan 8.190 nan 0.000 0.434 139 T N 0.422 114.980 114.554 0.006 0.000 2.903 139 T HA 0.959 5.268 4.350 -0.069 0.000 0.299 139 T C -0.215 174.401 174.700 -0.140 0.000 1.093 139 T CA -0.326 61.709 62.100 -0.108 0.000 1.002 139 T CB 2.141 70.906 68.868 -0.173 0.000 1.127 139 T HN 1.437 nan 8.240 nan 0.000 0.488 140 G N -0.229 108.399 108.800 -0.286 0.000 2.328 140 G HA2 0.399 4.317 3.960 -0.069 0.000 0.295 140 G HA3 0.399 4.317 3.960 -0.069 0.000 0.295 140 G C -1.285 173.416 174.900 -0.332 0.000 1.413 140 G CA -0.849 44.079 45.100 -0.286 0.000 0.817 140 G HN 0.663 nan 8.290 nan 0.000 0.546 141 W N 1.097 122.420 121.300 0.037 0.000 3.102 141 W HA 0.377 4.998 4.660 -0.064 0.000 0.401 141 W C 1.109 177.649 176.519 0.034 0.000 1.070 141 W CA -0.092 57.265 57.345 0.021 0.000 1.921 141 W CB 0.777 30.249 29.460 0.020 0.000 1.118 141 W HN 0.805 nan 8.180 nan 0.000 0.647 142 G N 1.371 110.289 108.800 0.196 0.000 2.611 142 G HA2 -0.015 3.904 3.960 -0.069 0.000 0.273 142 G HA3 -0.015 3.904 3.960 -0.069 0.000 0.273 142 G C 0.195 175.161 174.900 0.109 0.000 1.305 142 G CA -0.462 44.727 45.100 0.148 0.000 1.010 142 G HN -0.098 nan 8.290 nan 0.000 0.509 143 N N -0.688 118.066 118.700 0.090 0.000 2.294 143 N HA -0.029 4.670 4.740 -0.069 0.000 0.248 143 N C 1.438 176.983 175.510 0.058 0.000 1.242 143 N CA 0.009 53.100 53.050 0.069 0.000 0.848 143 N CB 0.840 39.363 38.487 0.060 0.000 1.084 143 N HN 0.347 nan 8.380 nan 0.000 0.457 144 L N 0.768 122.021 121.223 0.049 0.000 2.418 144 L HA 0.083 4.382 4.340 -0.069 0.000 0.218 144 L C 0.582 177.474 176.870 0.036 0.000 1.125 144 L CA 0.961 55.825 54.840 0.040 0.000 0.835 144 L CB -0.055 42.025 42.059 0.035 0.000 0.953 144 L HN 0.372 nan 8.230 nan 0.000 0.454 145 K N -0.868 119.554 120.400 0.036 0.000 2.532 145 K HA 0.128 4.407 4.320 -0.069 0.000 0.265 145 K C 0.240 176.860 176.600 0.033 0.000 0.948 145 K CA -0.486 55.820 56.287 0.032 0.000 0.842 145 K CB 2.628 35.144 32.500 0.026 0.000 1.392 145 K HN -0.224 nan 8.250 nan 0.000 0.436 146 E N 0.688 120.906 120.200 0.030 0.000 2.085 146 E HA -0.102 4.207 4.350 -0.069 0.000 0.194 146 E C -0.081 176.536 176.600 0.028 0.000 0.994 146 E CA 1.502 57.920 56.400 0.030 0.000 0.801 146 E CB 0.356 30.072 29.700 0.026 0.000 0.743 146 E HN 0.520 nan 8.360 nan 0.000 0.453 151 Q N 1.410 121.238 119.800 0.046 0.000 2.342 151 Q HA 0.513 4.812 4.340 -0.069 0.000 0.267 151 Q C -2.577 173.461 176.000 0.063 0.000 1.038 151 Q CA -1.713 54.128 55.803 0.063 0.000 0.832 151 Q CB 2.842 31.619 28.738 0.065 0.000 1.323 151 Q HN 0.374 nan 8.270 nan 0.000 0.448 152 P HA 0.031 nan 4.420 nan 0.000 0.277 152 P C 0.199 177.547 177.300 0.080 0.000 1.240 152 P CA -0.131 63.012 63.100 0.071 0.000 0.798 152 P CB 1.625 33.368 31.700 0.072 0.000 0.979 153 S N 1.397 117.125 115.700 0.046 0.000 2.371 153 S HA 0.003 4.431 4.470 -0.069 0.000 0.224 153 S C 0.936 175.553 174.600 0.029 0.000 1.029 153 S CA 1.098 59.317 58.200 0.032 0.000 0.978 153 S CB -0.476 62.733 63.200 0.015 0.000 0.833 153 S HN 0.476 nan 8.310 nan 0.000 0.466 154 V N -0.798 119.109 119.914 -0.012 0.000 3.126 154 V HA 0.690 4.769 4.120 -0.069 0.000 0.314 154 V C -0.219 175.802 176.094 -0.122 0.000 1.138 154 V CA -1.467 60.750 62.300 -0.139 0.000 1.034 154 V CB 1.119 32.632 31.823 -0.517 0.000 1.075 154 V HN 0.285 nan 8.190 nan 0.000 0.442 155 L N 2.632 123.690 121.223 -0.276 0.000 2.593 155 L HA 0.226 4.525 4.340 -0.069 0.000 0.287 155 L C 0.244 176.894 176.870 -0.366 0.000 1.243 155 L CA 1.214 55.666 54.840 -0.646 0.000 0.890 155 L CB -0.103 41.551 42.059 -0.675 0.000 1.134 155 L HN 0.845 nan 8.230 nan 0.000 0.502 156 Q N 3.770 123.365 119.800 -0.341 0.000 2.226 156 Q HA 0.575 4.874 4.340 -0.069 0.000 0.256 156 Q C -1.038 174.867 176.000 -0.160 0.000 0.962 156 Q CA -0.525 55.174 55.803 -0.173 0.000 0.887 156 Q CB 2.255 30.935 28.738 -0.097 0.000 1.282 156 Q HN 0.569 nan 8.270 nan 0.000 0.449 157 V N 1.396 121.255 119.914 -0.091 0.000 2.789 157 V HA 0.755 4.833 4.120 -0.069 0.000 0.311 157 V C -1.458 174.627 176.094 -0.016 0.000 1.073 157 V CA -0.666 61.593 62.300 -0.068 0.000 0.921 157 V CB 2.227 34.004 31.823 -0.077 0.000 1.009 157 V HN 0.529 nan 8.190 nan 0.000 0.426 158 V N 6.215 126.132 119.914 0.005 0.000 2.932 158 V HA 0.656 4.735 4.120 -0.069 0.000 0.307 158 V C -1.172 174.947 176.094 0.041 0.000 1.147 158 V CA -0.704 61.624 62.300 0.047 0.000 0.951 158 V CB 2.669 34.542 31.823 0.082 0.000 1.031 158 V HN 0.989 nan 8.190 nan 0.000 0.426 159 N N 5.876 124.617 118.700 0.068 0.000 2.421 159 N HA 0.713 5.411 4.740 -0.069 0.000 0.285 159 N C -1.189 174.362 175.510 0.069 0.000 1.027 159 N CA -0.172 52.904 53.050 0.043 0.000 0.918 159 N CB 1.850 40.374 38.487 0.063 0.000 1.152 159 N HN 0.588 nan 8.380 nan 0.000 0.485 160 L N 2.527 123.741 121.223 -0.015 0.000 2.431 160 L HA 0.508 4.806 4.340 -0.069 0.000 0.266 160 L C -2.455 174.362 176.870 -0.088 0.000 0.978 160 L CA -1.903 52.872 54.840 -0.109 0.000 0.822 160 L CB 3.119 45.207 42.059 0.048 0.000 1.310 160 L HN 0.256 nan 8.230 nan 0.000 0.409 161 P HA 0.245 nan 4.420 nan 0.000 0.279 161 P C -0.393 176.880 177.300 -0.045 0.000 1.239 161 P CA -0.235 62.796 63.100 -0.116 0.000 0.789 161 P CB 1.017 32.606 31.700 -0.185 0.000 0.933 162 I N 2.156 122.728 120.570 0.003 0.000 2.710 162 I HA 0.026 4.155 4.170 -0.069 0.000 0.286 162 I C 0.656 176.702 176.117 -0.118 0.000 1.181 162 I CA 0.064 61.317 61.300 -0.078 0.000 1.430 162 I CB 0.344 38.241 38.000 -0.171 0.000 1.367 162 I HN 0.060 nan 8.210 nan 0.000 0.577 163 V N 5.564 125.373 119.914 -0.175 0.000 2.532 163 V HA 0.180 4.259 4.120 -0.069 0.000 0.295 163 V C 0.013 175.988 176.094 -0.199 0.000 1.041 163 V CA -0.910 61.241 62.300 -0.248 0.000 0.926 163 V CB 1.599 33.111 31.823 -0.518 0.000 0.992 163 V HN 0.645 nan 8.190 nan 0.000 0.457 164 E N 2.741 122.843 120.200 -0.163 0.000 2.502 164 E HA 0.008 4.316 4.350 -0.069 0.000 0.261 164 E C 1.143 177.682 176.600 -0.102 0.000 0.974 164 E CA 0.291 56.624 56.400 -0.111 0.000 0.936 164 E CB 0.264 29.915 29.700 -0.082 0.000 0.926 164 E HN 0.402 nan 8.360 nan 0.000 0.459 165 R N 3.663 124.132 120.500 -0.052 0.000 2.091 165 R HA -0.132 4.167 4.340 -0.069 0.000 0.238 165 R C -0.785 175.520 176.300 0.009 0.000 1.136 165 R CA 1.417 57.514 56.100 -0.007 0.000 0.959 165 R CB -1.200 29.116 30.300 0.027 0.000 0.856 165 R HN 0.483 nan 8.270 nan 0.000 0.437 166 P HA -0.114 nan 4.420 nan 0.000 0.216 166 P C 1.422 178.731 177.300 0.015 0.000 1.150 166 P CA 1.046 64.156 63.100 0.015 0.000 0.837 166 P CB 0.036 31.740 31.700 0.007 0.000 0.786 167 V N -0.677 119.218 119.914 -0.031 0.000 2.358 167 V HA -0.271 3.807 4.120 -0.069 0.000 0.246 167 V C 2.542 178.603 176.094 -0.056 0.000 1.047 167 V CA 1.936 64.204 62.300 -0.053 0.000 1.035 167 V CB -1.563 30.181 31.823 -0.132 0.000 0.658 167 V HN 0.204 nan 8.190 nan 0.000 0.452 168 c N -0.172 118.358 118.600 -0.116 0.000 2.413 168 c HA -0.209 4.320 4.570 -0.069 0.000 0.276 168 c C 2.798 177.043 174.090 0.258 0.000 1.236 168 c CA 1.577 57.904 56.329 -0.002 0.000 1.735 168 c CB -0.949 41.533 42.510 -0.047 0.000 2.031 168 c HN 0.589 nan 8.230 nan 0.000 0.474 169 K N 0.604 121.111 120.400 0.179 0.000 2.057 169 K HA -0.163 4.116 4.320 -0.069 0.000 0.207 169 K C 1.250 177.945 176.600 0.158 0.000 1.049 169 K CA 1.745 58.138 56.287 0.177 0.000 0.931 169 K CB -0.219 32.349 32.500 0.114 0.000 0.714 169 K HN 0.383 nan 8.250 nan 0.000 0.440 170 D N -0.146 120.333 120.400 0.131 0.000 2.363 170 D HA -0.064 4.535 4.640 -0.069 0.000 0.220 170 D C 1.525 177.918 176.300 0.154 0.000 0.994 170 D CA 0.787 54.858 54.000 0.119 0.000 0.890 170 D CB 0.278 41.133 40.800 0.092 0.000 0.906 170 D HN 0.290 nan 8.370 nan 0.000 0.530 171 S N -1.598 114.235 115.700 0.221 0.000 2.548 171 S HA 0.066 4.495 4.470 -0.069 0.000 0.215 171 S C 0.889 175.628 174.600 0.232 0.000 0.976 171 S CA -0.154 58.202 58.200 0.261 0.000 0.908 171 S CB 0.545 64.000 63.200 0.424 0.000 0.781 171 S HN 0.046 nan 8.310 nan 0.000 0.519 172 T N 0.188 114.872 114.554 0.216 0.000 2.900 172 T HA 0.483 4.792 4.350 -0.069 0.000 0.303 172 T C 0.024 174.793 174.700 0.114 0.000 1.142 172 T CA -0.814 61.398 62.100 0.186 0.000 1.007 172 T CB 1.617 70.636 68.868 0.252 0.000 1.156 172 T HN 0.157 nan 8.240 nan 0.000 0.490 173 R N 1.675 122.218 120.500 0.071 0.000 2.276 173 R HA 0.259 4.557 4.340 -0.069 0.000 0.196 173 R C 0.722 177.014 176.300 -0.013 0.000 0.961 173 R CA 0.058 56.173 56.100 0.026 0.000 1.024 173 R CB 0.078 30.384 30.300 0.010 0.000 0.940 173 R HN 0.458 nan 8.270 nan 0.000 0.480 174 I N 1.982 122.532 120.570 -0.032 0.000 2.634 174 I HA 0.001 4.130 4.170 -0.069 0.000 0.284 174 I C 0.825 176.896 176.117 -0.076 0.000 1.124 174 I CA -0.103 61.115 61.300 -0.136 0.000 1.417 174 I CB 0.458 38.250 38.000 -0.347 0.000 1.396 174 I HN 0.051 nan 8.210 nan 0.000 0.571 175 R N 5.876 126.314 120.500 -0.103 0.000 2.296 175 R HA 0.229 4.528 4.340 -0.069 0.000 0.323 175 R C -0.647 175.636 176.300 -0.028 0.000 1.067 175 R CA -0.552 55.517 56.100 -0.052 0.000 0.946 175 R CB 0.294 30.556 30.300 -0.064 0.000 0.991 175 R HN 0.343 nan 8.270 nan 0.000 0.448 176 I N 4.109 124.708 120.570 0.048 0.000 2.472 176 I HA 0.137 4.265 4.170 -0.069 0.000 0.290 176 I C 1.065 177.241 176.117 0.099 0.000 1.016 176 I CA -0.088 61.286 61.300 0.123 0.000 1.348 176 I CB 1.121 39.256 38.000 0.224 0.000 1.417 176 I HN 0.706 nan 8.210 nan 0.000 0.521 177 T N 0.151 114.774 114.554 0.116 0.000 2.949 177 T HA 0.363 4.672 4.350 -0.069 0.000 0.287 177 T C 0.568 175.331 174.700 0.106 0.000 1.034 177 T CA -0.648 61.498 62.100 0.078 0.000 1.018 177 T CB 1.654 70.546 68.868 0.041 0.000 1.135 177 T HN 0.424 nan 8.240 nan 0.000 0.532 178 D N 0.524 120.961 120.400 0.061 0.000 2.351 178 D HA -0.032 4.567 4.640 -0.069 0.000 0.216 178 D C 1.116 177.441 176.300 0.043 0.000 0.968 178 D CA 0.669 54.698 54.000 0.048 0.000 0.899 178 D CB -0.147 40.649 40.800 -0.006 0.000 0.907 178 D HN 0.469 nan 8.370 nan 0.000 0.514 179 N N -0.136 118.603 118.700 0.065 0.000 2.383 179 N HA 0.065 4.764 4.740 -0.069 0.000 0.192 179 N C 0.131 175.780 175.510 0.232 0.000 1.141 179 N CA 0.258 53.365 53.050 0.096 0.000 0.851 179 N CB 0.399 38.906 38.487 0.034 0.000 0.976 179 N HN 0.296 nan 8.380 nan 0.000 0.465 180 M N 0.089 119.856 119.600 0.279 0.000 2.518 180 M HA 0.449 4.888 4.480 -0.069 0.000 0.300 180 M C -1.036 175.484 176.300 0.367 0.000 1.175 180 M CA -1.052 54.429 55.300 0.302 0.000 0.890 180 M CB 2.475 35.293 32.600 0.365 0.000 1.710 180 M HN -0.069 nan 8.290 nan 0.000 0.453 181 F N 0.143 120.192 119.950 0.164 0.000 2.650 181 F HA 0.931 5.416 4.527 -0.069 0.000 0.320 181 F C -0.892 174.798 175.800 -0.183 0.000 1.091 181 F CA -1.414 56.580 58.000 -0.009 0.000 0.962 181 F CB 0.927 39.855 39.000 -0.121 0.000 1.363 181 F HN 0.817 nan 8.300 nan 0.000 0.482 182 c N 1.571 120.045 118.600 -0.211 0.000 2.667 182 c HA 1.017 5.546 4.570 -0.069 0.000 0.323 182 c C -0.628 173.332 174.090 -0.216 0.000 1.214 182 c CA -0.120 55.867 56.329 -0.570 0.000 1.721 182 c CB 0.749 42.459 42.510 -1.333 0.000 2.275 182 c HN 1.523 nan 8.230 nan 0.000 0.491 183 A N 1.664 124.408 122.820 -0.126 0.000 2.488 183 A HA 0.731 5.010 4.320 -0.069 0.000 0.298 183 A C -1.486 176.173 177.584 0.125 0.000 1.044 183 A CA -0.444 51.578 52.037 -0.026 0.000 0.693 183 A CB 0.625 19.578 19.000 -0.079 0.000 1.272 183 A HN 0.902 nan 8.150 nan 0.000 0.402 184 Y N 1.180 121.598 120.300 0.197 0.000 2.326 184 Y HA 0.258 4.766 4.550 -0.070 0.000 0.333 184 Y C 1.499 177.520 175.900 0.201 0.000 1.240 184 Y CA 0.238 58.439 58.100 0.168 0.000 1.365 184 Y CB 1.084 39.600 38.460 0.092 0.000 1.289 184 Y HN 0.745 nan 8.280 nan 0.000 0.548 185 K N 1.215 121.839 120.400 0.373 0.000 2.418 185 K HA 0.018 4.296 4.320 -0.069 0.000 0.195 185 K C 0.026 176.723 176.600 0.161 0.000 1.035 185 K CA 0.138 56.591 56.287 0.277 0.000 1.003 185 K CB -0.010 32.637 32.500 0.245 0.000 0.793 185 K HN 0.591 nan 8.250 nan 0.000 0.494 186 K N 0.953 121.146 120.400 -0.346 0.000 2.239 186 K HA -0.266 4.012 4.320 -0.069 0.000 0.548 186 K C -0.164 176.210 176.600 -0.377 0.000 2.173 186 K CA 1.150 57.100 56.287 -0.561 0.000 1.637 186 K CB -0.109 31.670 32.500 -1.201 0.000 1.787 186 K HN 0.210 nan 8.250 nan 0.000 0.739 187 R N -0.666 119.732 120.500 -0.169 0.000 2.947 187 R HA 0.773 5.072 4.340 -0.069 0.000 0.253 187 R C -0.457 175.968 176.300 0.207 0.000 1.208 187 R CA -0.744 55.405 56.100 0.081 0.000 1.012 187 R CB 2.203 32.521 30.300 0.030 0.000 1.267 187 R HN 0.870 nan 8.270 nan 0.000 0.473 188 G N 0.828 109.734 108.800 0.176 0.000 2.435 188 G HA2 0.256 4.175 3.960 -0.069 0.000 0.603 188 G HA3 0.256 4.175 3.960 -0.069 0.000 0.603 188 G C -2.043 172.946 174.900 0.150 0.000 1.496 188 G CA -0.656 44.542 45.100 0.163 0.000 0.896 188 G HN 0.560 nan 8.290 nan 0.000 0.657 189 D N -0.537 119.935 120.400 0.120 0.000 2.694 189 D HA 0.726 5.324 4.640 -0.069 0.000 0.260 189 D C 0.337 176.702 176.300 0.109 0.000 1.250 189 D CA 0.634 54.705 54.000 0.118 0.000 0.763 189 D CB 1.700 42.545 40.800 0.075 0.000 1.311 189 D HN 1.212 nan 8.370 nan 0.000 0.420 190 A N 0.310 123.202 122.820 0.119 0.000 2.313 190 A HA 0.652 4.931 4.320 -0.069 0.000 0.261 190 A C 0.101 177.723 177.584 0.063 0.000 1.090 190 A CA -0.121 51.973 52.037 0.095 0.000 0.807 190 A CB 0.542 19.601 19.000 0.098 0.000 1.055 190 A HN 0.646 nan 8.150 nan 0.000 0.492 191 c N -0.816 117.824 118.600 0.067 0.000 3.316 191 c HA 0.518 5.047 4.570 -0.069 0.000 0.360 191 c C -0.032 174.105 174.090 0.078 0.000 1.560 191 c CA -0.536 55.831 56.329 0.063 0.000 1.229 191 c CB 0.964 43.510 42.510 0.058 0.000 1.823 191 c HN 1.036 nan 8.230 nan 0.000 0.440 192 E N 0.206 120.451 120.200 0.075 0.000 2.694 192 E HA 0.326 4.635 4.350 -0.069 0.000 0.250 192 E C 1.028 177.690 176.600 0.104 0.000 0.963 192 E CA 1.630 58.081 56.400 0.086 0.000 0.949 192 E CB -0.144 29.598 29.700 0.070 0.000 0.911 192 E HN 1.294 nan 8.360 nan 0.000 0.500 193 G N 4.510 113.385 108.800 0.125 0.000 2.259 193 G HA2 -0.227 3.692 3.960 -0.069 0.000 0.217 193 G HA3 -0.227 3.692 3.960 -0.069 0.000 0.217 193 G C 0.661 175.666 174.900 0.174 0.000 1.001 193 G CA 0.223 45.412 45.100 0.149 0.000 0.627 193 G HN 0.649 nan 8.290 nan 0.000 0.501 194 D N 1.131 121.621 120.400 0.150 0.000 2.346 194 D HA 0.157 4.756 4.640 -0.069 0.000 0.206 194 D C 1.879 178.273 176.300 0.158 0.000 1.001 194 D CA 1.012 55.099 54.000 0.145 0.000 0.871 194 D CB 0.227 41.095 40.800 0.113 0.000 0.943 194 D HN 0.684 nan 8.370 nan 0.000 0.518 195 S N -0.786 115.020 115.700 0.176 0.000 2.579 195 S HA 0.370 4.799 4.470 -0.069 0.000 0.275 195 S C 1.470 176.162 174.600 0.154 0.000 1.345 195 S CA 0.329 58.660 58.200 0.217 0.000 1.031 195 S CB 1.651 65.089 63.200 0.396 0.000 0.892 195 S HN 0.341 nan 8.310 nan 0.000 0.529 196 G N 1.478 110.349 108.800 0.119 0.000 2.253 196 G HA2 -0.134 3.785 3.960 -0.069 0.000 0.251 196 G HA3 -0.134 3.785 3.960 -0.069 0.000 0.251 196 G C 0.573 175.558 174.900 0.142 0.000 0.998 196 G CA 0.132 45.272 45.100 0.066 0.000 0.621 196 G HN 1.439 nan 8.290 nan 0.000 0.524 197 G N 0.763 109.666 108.800 0.172 0.000 2.616 197 G HA2 0.631 4.550 3.960 -0.069 0.000 0.268 197 G HA3 0.631 4.550 3.960 -0.069 0.000 0.268 197 G C -2.147 172.895 174.900 0.236 0.000 1.213 197 G CA -0.328 44.888 45.100 0.193 0.000 0.926 197 G HN 0.357 nan 8.290 nan 0.000 0.523 198 P HA 0.308 nan 4.420 nan 0.000 0.286 198 P C -1.420 176.072 177.300 0.320 0.000 1.261 198 P CA -0.576 62.685 63.100 0.268 0.000 0.821 198 P CB 1.483 33.318 31.700 0.226 0.000 1.013 199 F N 4.446 124.515 119.950 0.198 0.000 2.361 199 F HA 0.402 4.888 4.527 -0.068 0.000 0.364 199 F C -0.512 175.371 175.800 0.138 0.000 1.117 199 F CA -0.656 57.424 58.000 0.133 0.000 1.071 199 F CB 0.701 39.709 39.000 0.013 0.000 1.188 199 F HN 0.164 nan 8.300 nan 0.000 0.464 200 V N 4.400 124.249 119.914 -0.108 0.000 2.881 200 V HA 0.723 4.802 4.120 -0.069 0.000 0.316 200 V C -0.651 175.478 176.094 0.059 0.000 1.070 200 V CA -0.925 61.424 62.300 0.083 0.000 0.976 200 V CB 2.032 33.968 31.823 0.189 0.000 1.038 200 V HN 0.829 nan 8.190 nan 0.000 0.446 201 M N 2.506 122.217 119.600 0.186 0.000 2.501 201 M HA 0.534 4.973 4.480 -0.069 0.000 0.293 201 M C -0.884 175.366 176.300 -0.084 0.000 1.192 201 M CA -0.579 54.757 55.300 0.059 0.000 0.886 201 M CB 2.775 35.391 32.600 0.026 0.000 1.710 201 M HN 0.786 nan 8.290 nan 0.000 0.457 202 K N 1.273 121.369 120.400 -0.508 0.000 2.281 202 K HA 0.357 4.636 4.320 -0.069 0.000 0.272 202 K C 0.277 176.645 176.600 -0.385 0.000 1.048 202 K CA -0.166 55.610 56.287 -0.852 0.000 0.898 202 K CB 1.402 32.962 32.500 -1.567 0.000 1.128 202 K HN 0.743 nan 8.250 nan 0.000 0.460 203 S N 3.962 119.559 115.700 -0.171 0.000 2.172 203 S HA -0.186 4.243 4.470 -0.069 0.000 0.183 203 S C 0.864 175.383 174.600 -0.135 0.000 1.393 203 S CA 1.557 59.702 58.200 -0.092 0.000 2.441 203 S CB -0.255 62.965 63.200 0.033 0.000 0.372 203 S HN 1.052 nan 8.310 nan 0.000 0.349 204 N N 1.500 120.195 118.700 -0.009 0.000 2.371 204 N HA -0.321 4.378 4.740 -0.069 0.000 0.235 204 N C -0.123 175.383 175.510 -0.006 0.000 1.326 204 N CA 1.791 54.847 53.050 0.010 0.000 0.785 204 N CB -2.434 36.084 38.487 0.052 0.000 1.235 204 N HN 0.641 nan 8.380 nan 0.000 0.598 205 N N -1.831 116.839 118.700 -0.049 0.000 2.714 205 N HA -0.216 4.483 4.740 -0.069 0.000 0.250 205 N C -0.808 174.632 175.510 -0.117 0.000 1.117 205 N CA 1.319 54.308 53.050 -0.102 0.000 0.719 205 N CB -1.133 37.315 38.487 -0.064 0.000 1.081 205 N HN 0.704 nan 8.380 nan 0.000 0.557 206 R N -0.918 119.526 120.500 -0.093 0.000 2.540 206 R HA 0.358 4.657 4.340 -0.069 0.000 0.287 206 R C -0.225 175.930 176.300 -0.242 0.000 0.980 206 R CA -0.606 55.417 56.100 -0.129 0.000 0.966 206 R CB 0.723 30.908 30.300 -0.192 0.000 1.106 206 R HN 0.067 nan 8.270 nan 0.000 0.480 207 W N 1.944 123.122 121.300 -0.205 0.000 2.287 207 W HA 0.229 4.852 4.660 -0.062 0.000 0.313 207 W C -0.386 175.799 176.519 -0.556 0.000 1.267 207 W CA 0.126 57.309 57.345 -0.270 0.000 1.201 207 W CB 0.374 29.667 29.460 -0.278 0.000 1.196 207 W HN 0.401 nan 8.180 nan 0.000 0.536 208 Y N 1.249 121.542 120.300 -0.013 0.000 2.409 208 Y HA 0.196 4.705 4.550 -0.068 0.000 0.343 208 Y C 0.188 176.072 175.900 -0.027 0.000 0.973 208 Y CA -1.368 56.699 58.100 -0.055 0.000 1.064 208 Y CB 1.782 40.222 38.460 -0.033 0.000 1.207 208 Y HN 0.320 nan 8.280 nan 0.000 0.452 209 Q N 3.679 123.531 119.800 0.086 0.000 2.369 209 Q HA 0.168 4.466 4.340 -0.069 0.000 0.247 209 Q C 0.120 176.260 176.000 0.233 0.000 1.083 209 Q CA -0.302 55.578 55.803 0.129 0.000 0.905 209 Q CB 0.547 29.327 28.738 0.069 0.000 1.305 209 Q HN 0.757 nan 8.270 nan 0.000 0.465 210 M N 1.899 121.676 119.600 0.295 0.000 2.476 210 M HA 0.251 4.689 4.480 -0.069 0.000 0.262 210 M C 0.732 177.251 176.300 0.365 0.000 1.111 210 M CA 0.503 55.957 55.300 0.257 0.000 1.127 210 M CB 0.053 32.748 32.600 0.157 0.000 1.376 210 M HN 0.552 nan 8.290 nan 0.000 0.465 211 G N 0.332 109.421 108.800 0.481 0.000 2.672 211 G HA2 0.720 4.639 3.960 -0.069 0.000 0.292 211 G HA3 0.720 4.639 3.960 -0.069 0.000 0.292 211 G C -1.457 173.679 174.900 0.394 0.000 1.375 211 G CA -0.597 44.767 45.100 0.441 0.000 0.890 211 G HN 0.129 nan 8.290 nan 0.000 0.476 212 I N 0.631 121.394 120.570 0.321 0.000 2.465 212 I HA 0.259 4.388 4.170 -0.069 0.000 0.291 212 I C 0.065 176.332 176.117 0.250 0.000 1.014 212 I CA -1.123 60.348 61.300 0.286 0.000 1.093 212 I CB 2.389 40.513 38.000 0.205 0.000 1.267 212 I HN 0.132 nan 8.210 nan 0.000 0.431 213 V N 5.119 125.174 119.914 0.235 0.000 2.452 213 V HA -0.063 4.015 4.120 -0.069 0.000 0.286 213 V C 0.943 177.063 176.094 0.043 0.000 0.995 213 V CA 0.782 63.074 62.300 -0.013 0.000 1.116 213 V CB 0.478 32.355 31.823 0.090 0.000 0.954 213 V HN 0.980 nan 8.190 nan 0.000 0.473 214 S N 5.536 121.177 115.700 -0.099 0.000 2.694 214 S HA 0.301 4.730 4.470 -0.069 0.000 0.225 214 S C 0.052 174.753 174.600 0.167 0.000 1.012 214 S CA 0.009 58.311 58.200 0.169 0.000 0.896 214 S CB 0.493 63.818 63.200 0.208 0.000 0.838 214 S HN 0.876 nan 8.310 nan 0.000 0.604 215 W N -0.156 121.068 121.300 -0.127 0.000 3.066 215 W HA 0.636 5.255 4.660 -0.069 0.000 0.330 215 W C -0.644 175.854 176.519 -0.037 0.000 1.253 215 W CA -0.658 56.611 57.345 -0.128 0.000 1.187 215 W CB 0.343 29.716 29.460 -0.146 0.000 1.434 215 W HN 0.429 nan 8.180 nan 0.000 0.572 216 G N 0.502 109.429 108.800 0.213 0.000 2.645 216 G HA2 0.561 4.480 3.960 -0.069 0.000 0.292 216 G HA3 0.561 4.480 3.960 -0.069 0.000 0.292 216 G C -1.912 173.127 174.900 0.232 0.000 1.415 216 G CA -0.826 44.336 45.100 0.104 0.000 0.785 216 G HN 0.507 nan 8.290 nan 0.000 0.483 220 c N 0.692 119.308 118.600 0.027 0.000 3.359 220 c HA 0.822 5.351 4.570 -0.069 0.000 0.194 220 c C 0.127 174.228 174.090 0.019 0.000 1.659 220 c CA -0.615 55.730 56.329 0.026 0.000 1.338 220 c CB -1.400 41.131 42.510 0.035 0.000 2.109 220 c HN 0.619 nan 8.230 nan 0.000 0.518 221 R N 0.250 120.733 120.500 -0.029 0.000 3.681 221 R HA 0.120 4.419 4.340 -0.069 0.000 0.252 221 R C -2.166 174.087 176.300 -0.078 0.000 1.000 221 R CA -0.672 55.406 56.100 -0.037 0.000 1.056 221 R CB 0.693 30.978 30.300 -0.025 0.000 1.243 221 R HN 0.203 nan 8.270 nan 0.000 0.549 222 D N 0.746 121.113 120.400 -0.055 0.000 2.450 222 D HA 0.226 4.824 4.640 -0.069 0.000 0.247 222 D C 1.400 177.643 176.300 -0.095 0.000 1.162 222 D CA 2.199 56.160 54.000 -0.065 0.000 0.879 222 D CB 0.928 41.714 40.800 -0.024 0.000 1.163 222 D HN 0.765 nan 8.370 nan 0.000 0.472 223 G N 1.821 110.521 108.800 -0.166 0.000 2.179 223 G HA2 -0.245 3.674 3.960 -0.069 0.000 0.260 223 G HA3 -0.245 3.674 3.960 -0.069 0.000 0.260 223 G C 0.368 175.115 174.900 -0.256 0.000 0.977 223 G CA 0.121 45.135 45.100 -0.144 0.000 0.641 223 G HN 0.423 nan 8.290 nan 0.000 0.533 224 K N -0.509 119.653 120.400 -0.397 0.000 2.221 224 K HA 0.778 5.057 4.320 -0.069 0.000 0.243 224 K C -0.874 175.296 176.600 -0.717 0.000 0.968 224 K CA -0.655 55.440 56.287 -0.321 0.000 0.846 224 K CB 1.585 34.029 32.500 -0.094 0.000 1.141 224 K HN 0.206 nan 8.250 nan 0.000 0.434 225 Y N -1.448 118.849 120.300 -0.006 0.000 2.553 225 Y HA 0.405 4.913 4.550 -0.069 0.000 0.347 225 Y C 0.758 176.530 175.900 -0.214 0.000 1.019 225 Y CA -1.100 56.919 58.100 -0.135 0.000 1.032 225 Y CB 1.959 40.248 38.460 -0.286 0.000 1.284 225 Y HN 0.705 nan 8.280 nan 0.000 0.466 226 G N 1.219 109.985 108.800 -0.057 0.000 2.467 226 G HA2 0.437 4.356 3.960 -0.069 0.000 0.257 226 G HA3 0.437 4.356 3.960 -0.069 0.000 0.257 226 G C -1.394 173.190 174.900 -0.527 0.000 1.227 226 G CA -0.087 44.879 45.100 -0.224 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.556 227 F N 0.012 119.438 119.950 -0.874 0.000 2.492 227 F HA 0.585 5.070 4.527 -0.069 0.000 0.327 227 F C -0.476 174.707 175.800 -1.029 0.000 1.079 227 F CA -0.408 57.036 58.000 -0.927 0.000 0.967 227 F CB 2.226 40.324 39.000 -1.504 0.000 1.169 227 F HN 0.326 nan 8.300 nan 0.000 0.472 228 Y N -0.073 119.889 120.300 -0.563 0.000 2.442 228 Y HA 0.369 4.876 4.550 -0.070 0.000 0.344 228 Y C 0.060 175.718 175.900 -0.403 0.000 0.976 228 Y CA -1.336 56.393 58.100 -0.618 0.000 1.040 228 Y CB 1.842 39.505 38.460 -1.328 0.000 1.228 228 Y HN 0.425 nan 8.280 nan 0.000 0.451 229 T N 2.904 117.471 114.554 0.022 0.000 2.888 229 T HA -0.052 4.256 4.350 -0.069 0.000 0.301 229 T C -0.186 174.653 174.700 0.231 0.000 1.001 229 T CA 0.019 62.205 62.100 0.143 0.000 1.147 229 T CB -0.122 68.844 68.868 0.164 0.000 0.931 229 T HN 0.462 nan 8.240 nan 0.000 0.541 230 H N 4.178 123.381 119.070 0.222 0.000 3.004 230 H HA 0.175 4.689 4.556 -0.068 0.000 0.267 230 H C 0.959 176.444 175.328 0.261 0.000 1.165 230 H CA -0.448 55.808 56.048 0.347 0.000 1.450 230 H CB 0.149 30.094 29.762 0.306 0.000 1.488 230 H HN 0.390 nan 8.280 nan 0.000 0.478 231 V N 6.136 126.297 119.914 0.412 0.000 2.295 231 V HA -0.281 3.798 4.120 -0.069 0.000 0.246 231 V C 2.221 178.523 176.094 0.348 0.000 1.049 231 V CA 1.834 64.337 62.300 0.338 0.000 1.024 231 V CB -0.883 31.116 31.823 0.292 0.000 0.648 231 V HN 0.617 nan 8.190 nan 0.000 0.447 232 F N 1.376 121.523 119.950 0.329 0.000 2.126 232 F HA -0.167 4.318 4.527 -0.069 0.000 0.299 232 F C 2.563 178.487 175.800 0.208 0.000 1.096 232 F CA 1.638 59.790 58.000 0.252 0.000 1.255 232 F CB -0.333 38.801 39.000 0.223 0.000 0.997 232 F HN -0.037 nan 8.300 nan 0.000 0.479 233 R N 0.294 120.798 120.500 0.006 0.000 2.193 233 R HA -0.059 4.239 4.340 -0.069 0.000 0.229 233 R C 1.741 177.944 176.300 -0.162 0.000 1.110 233 R CA 1.120 57.068 56.100 -0.254 0.000 0.988 233 R CB -0.643 29.487 30.300 -0.284 0.000 0.871 233 R HN 0.387 nan 8.270 nan 0.000 0.458 234 L N 0.036 121.254 121.223 -0.009 0.000 2.769 234 L HA 0.152 4.450 4.340 -0.069 0.000 0.240 234 L C 2.070 179.035 176.870 0.158 0.000 1.163 234 L CA -0.019 54.888 54.840 0.112 0.000 0.962 234 L CB 0.106 42.271 42.059 0.178 0.000 1.258 234 L HN -0.039 nan 8.230 nan 0.000 0.513 235 K N 0.756 121.144 120.400 -0.019 0.000 2.148 235 K HA -0.127 4.151 4.320 -0.069 0.000 0.204 235 K C 1.876 178.473 176.600 -0.006 0.000 1.050 235 K CA 0.988 57.275 56.287 0.001 0.000 0.942 235 K CB 0.245 32.721 32.500 -0.039 0.000 0.724 235 K HN 0.221 nan 8.250 nan 0.000 0.446 236 K N -0.387 119.997 120.400 -0.027 0.000 2.063 236 K HA -0.210 4.069 4.320 -0.069 0.000 0.208 236 K C 1.813 178.440 176.600 0.045 0.000 1.048 236 K CA 1.742 58.028 56.287 -0.003 0.000 0.928 236 K CB -0.261 32.239 32.500 -0.001 0.000 0.713 236 K HN 0.296 nan 8.250 nan 0.000 0.442 237 W N 1.805 123.086 121.300 -0.030 0.000 2.355 237 W HA -0.152 4.466 4.660 -0.070 0.000 0.309 237 W C 1.569 178.048 176.519 -0.067 0.000 1.206 237 W CA 1.285 58.607 57.345 -0.039 0.000 1.284 237 W CB -0.306 29.158 29.460 0.007 0.000 1.145 237 W HN -0.076 nan 8.180 nan 0.000 0.502 238 I N 0.516 121.014 120.570 -0.121 0.000 2.151 238 I HA -0.374 3.755 4.170 -0.069 0.000 0.243 238 I C 2.522 178.349 176.117 -0.483 0.000 1.080 238 I CA 1.991 63.047 61.300 -0.407 0.000 1.339 238 I CB -0.821 37.124 38.000 -0.091 0.000 1.039 238 I HN 0.088 nan 8.210 nan 0.000 0.409 239 Q N 1.367 120.996 119.800 -0.285 0.000 2.079 239 Q HA -0.235 4.064 4.340 -0.069 0.000 0.200 239 Q C 2.101 177.915 176.000 -0.310 0.000 0.974 239 Q CA 1.795 57.442 55.803 -0.259 0.000 0.840 239 Q CB -0.223 28.431 28.738 -0.140 0.000 0.898 239 Q HN 0.343 nan 8.270 nan 0.000 0.430 240 K N -0.931 119.285 120.400 -0.306 0.000 2.063 240 K HA -0.132 4.147 4.320 -0.069 0.000 0.208 240 K C 1.780 178.146 176.600 -0.390 0.000 1.048 240 K CA 1.574 57.687 56.287 -0.289 0.000 0.928 240 K CB -0.099 32.277 32.500 -0.208 0.000 0.713 240 K HN 0.145 nan 8.250 nan 0.000 0.442 241 V N 1.469 121.028 119.914 -0.591 0.000 2.307 241 V HA -0.239 3.839 4.120 -0.069 0.000 0.245 241 V C 2.317 178.087 176.094 -0.540 0.000 1.045 241 V CA 1.811 63.767 62.300 -0.575 0.000 1.024 241 V CB -0.323 30.908 31.823 -0.987 0.000 0.651 241 V HN 0.326 nan 8.190 nan 0.000 0.449 242 I N 0.168 120.277 120.570 -0.768 0.000 2.226 242 I HA -0.232 3.897 4.170 -0.069 0.000 0.245 242 I C 2.249 178.175 176.117 -0.319 0.000 1.100 242 I CA 1.549 62.397 61.300 -0.754 0.000 1.374 242 I CB -0.464 36.991 38.000 -0.907 0.000 1.057 242 I HN 0.320 nan 8.210 nan 0.000 0.413 243 D N 0.215 120.438 120.400 -0.295 0.000 2.117 243 D HA -0.230 4.369 4.640 -0.069 0.000 0.197 243 D C 2.087 178.255 176.300 -0.219 0.000 0.987 243 D CA 1.160 55.039 54.000 -0.202 0.000 0.829 243 D CB -0.212 40.478 40.800 -0.183 0.000 0.961 243 D HN 0.395 nan 8.370 nan 0.000 0.460 244 Q N -1.337 118.253 119.800 -0.351 0.000 2.123 244 Q HA -0.053 4.245 4.340 -0.069 0.000 0.199 244 Q C 0.051 175.688 176.000 -0.605 0.000 0.966 244 Q CA 0.731 56.188 55.803 -0.577 0.000 0.845 244 Q CB 0.232 28.415 28.738 -0.924 0.000 0.907 244 Q HN 0.104 nan 8.270 nan 0.000 0.439 245 F N 0.000 119.931 119.950 -0.032 0.000 2.286 245 F HA 0.000 4.486 4.527 -0.068 0.000 0.279 245 F CA 0.000 58.061 58.000 0.102 0.000 1.383 245 F CB 0.000 39.057 39.000 0.095 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574