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 1gg3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHCKVSLLDD TVYECVVEKH AKGQDLLKRV CEHLNLLEED YFGLAIWDNA DATA SEQUENCE TSKTWLDSAK EIKKQVRGVP WNFTFNVKFY PPDPAQLTED ITRYYLCLQL DATA SEQUENCE RQDIVAGRLP CSFATLALLG SYTIQSELGD YDPELHGVDY VSDFKLAPNQ DATA SEQUENCE TKELEEKVME LHKSYRSMTP AQADLEFLEN AKKLSMYGVD LHKAKDLEGV DATA SEQUENCE DIILGVCSSG LLVYKDKLRI NRFPWPKVLK ISYKRSSFFI KIRPGEQEQY DATA SEQUENCE ESTIGFKLPS YRAAKKLWKV CVEHHTFFR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.102 176.300 -0.329 0.000 1.140 1 M CA 0.000 54.990 55.300 -0.516 0.000 0.988 1 M CB 0.000 31.863 32.600 -1.228 0.000 1.302 2 H N 1.411 120.267 119.070 -0.358 0.000 2.782 2 H HA 0.520 5.077 4.556 0.002 0.000 0.285 2 H C -0.947 174.322 175.328 -0.098 0.000 1.093 2 H CA 0.254 56.185 56.048 -0.196 0.000 1.410 2 H CB 0.506 30.173 29.762 -0.159 0.000 1.439 2 H HN 0.620 nan 8.280 nan 0.000 0.469 3 C N 5.132 124.208 119.300 -0.373 0.000 2.405 3 C HA 0.404 4.865 4.460 0.002 0.000 0.365 3 C C 0.137 174.925 174.990 -0.336 0.000 1.233 3 C CA -0.737 58.214 59.018 -0.111 0.000 2.230 3 C CB 0.243 28.071 27.740 0.147 0.000 2.443 3 C HN 0.798 nan 8.230 nan 0.000 0.556 4 K N 1.887 122.225 120.400 -0.104 0.000 2.575 4 K HA 0.483 4.804 4.320 0.002 0.000 0.236 4 K C -1.390 175.231 176.600 0.035 0.000 0.976 4 K CA -0.165 56.063 56.287 -0.099 0.000 0.985 4 K CB 1.360 33.808 32.500 -0.087 0.000 1.198 4 K HN 0.507 nan 8.250 nan 0.000 0.464 5 V N 2.092 122.065 119.914 0.098 0.000 2.364 5 V HA 0.145 4.266 4.120 0.002 0.000 0.272 5 V C 0.294 176.436 176.094 0.081 0.000 1.036 5 V CA -0.652 61.743 62.300 0.158 0.000 0.880 5 V CB 1.365 33.334 31.823 0.244 0.000 0.991 5 V HN 0.649 nan 8.190 nan 0.000 0.460 6 S N 6.873 122.577 115.700 0.006 0.000 2.405 6 S HA 0.433 4.904 4.470 0.002 0.000 0.291 6 S C -0.124 174.471 174.600 -0.008 0.000 1.137 6 S CA -0.603 57.582 58.200 -0.025 0.000 1.061 6 S CB -0.401 62.742 63.200 -0.094 0.000 1.001 6 S HN 0.535 nan 8.310 nan 0.000 0.507 7 L N 5.152 126.386 121.223 0.018 0.000 2.464 7 L HA 0.207 4.549 4.340 0.002 0.000 0.264 7 L C 1.676 178.572 176.870 0.043 0.000 1.199 7 L CA -0.480 54.365 54.840 0.009 0.000 0.818 7 L CB 0.286 42.315 42.059 -0.050 0.000 1.102 7 L HN 0.685 nan 8.230 nan 0.000 0.473 8 L N 1.009 122.284 121.223 0.087 0.000 2.450 8 L HA -0.188 4.153 4.340 0.002 0.000 0.225 8 L C 0.836 177.763 176.870 0.094 0.000 1.145 8 L CA 0.815 55.724 54.840 0.115 0.000 0.801 8 L CB -0.464 41.702 42.059 0.178 0.000 0.924 8 L HN 0.745 nan 8.230 nan 0.000 0.447 9 D N -2.747 117.707 120.400 0.091 0.000 2.755 9 D HA 0.043 4.684 4.640 0.002 0.000 0.257 9 D C -0.024 176.314 176.300 0.063 0.000 1.291 9 D CA -0.361 53.693 54.000 0.090 0.000 0.836 9 D CB -0.012 40.867 40.800 0.131 0.000 1.059 9 D HN -0.024 nan 8.370 nan 0.000 0.486 10 D N -0.674 119.753 120.400 0.045 0.000 2.983 10 D HA -0.159 4.482 4.640 0.002 0.000 0.225 10 D C -0.538 175.778 176.300 0.026 0.000 1.174 10 D CA 1.094 55.111 54.000 0.028 0.000 0.831 10 D CB -1.901 38.914 40.800 0.025 0.000 1.104 10 D HN 0.310 nan 8.370 nan 0.000 0.421 11 T N -0.204 114.371 114.554 0.034 0.000 2.855 11 T HA 0.566 4.917 4.350 0.002 0.000 0.281 11 T C 0.261 174.986 174.700 0.041 0.000 1.007 11 T CA -0.583 61.540 62.100 0.039 0.000 1.009 11 T CB 2.392 71.290 68.868 0.049 0.000 0.983 11 T HN -0.164 nan 8.240 nan 0.000 0.455 12 V N 4.126 124.068 119.914 0.047 0.000 2.394 12 V HA 0.353 4.474 4.120 0.002 0.000 0.282 12 V C -0.730 175.429 176.094 0.108 0.000 1.031 12 V CA -0.891 61.444 62.300 0.057 0.000 0.881 12 V CB 0.702 32.542 31.823 0.028 0.000 0.982 12 V HN 0.792 nan 8.190 nan 0.000 0.451 13 Y N 4.410 124.695 120.300 -0.025 0.000 2.323 13 Y HA 0.589 5.140 4.550 0.002 0.000 0.331 13 Y C 0.087 175.971 175.900 -0.026 0.000 1.092 13 Y CA -0.740 57.343 58.100 -0.028 0.000 1.150 13 Y CB 1.265 39.693 38.460 -0.053 0.000 1.200 13 Y HN 0.702 nan 8.280 nan 0.000 0.472 14 E N 5.344 125.197 120.200 -0.578 0.000 2.266 14 E HA 0.632 4.983 4.350 0.002 0.000 0.268 14 E C -1.209 174.954 176.600 -0.729 0.000 0.879 14 E CA -0.831 55.253 56.400 -0.527 0.000 0.762 14 E CB 1.606 31.210 29.700 -0.160 0.000 1.199 14 E HN 0.874 nan 8.360 nan 0.000 0.422 15 C N -0.969 118.007 119.300 -0.540 0.000 3.266 15 C HA 0.783 5.244 4.460 0.002 0.000 0.369 15 C C -1.249 173.641 174.990 -0.165 0.000 1.580 15 C CA -0.721 58.096 59.018 -0.334 0.000 1.165 15 C CB 0.560 28.094 27.740 -0.345 0.000 1.835 15 C HN 0.502 nan 8.230 nan 0.000 0.433 16 V N 1.566 121.438 119.914 -0.070 0.000 2.612 16 V HA 0.704 4.825 4.120 0.002 0.000 0.301 16 V C -0.098 175.986 176.094 -0.017 0.000 1.059 16 V CA -0.096 62.181 62.300 -0.039 0.000 0.886 16 V CB 1.524 33.341 31.823 -0.011 0.000 1.007 16 V HN 1.211 nan 8.190 nan 0.000 0.426 17 V N 1.781 121.685 119.914 -0.016 0.000 3.096 17 V HA 0.745 4.867 4.120 0.002 0.000 0.319 17 V C 0.031 176.118 176.094 -0.013 0.000 1.103 17 V CA -0.980 61.335 62.300 0.025 0.000 1.016 17 V CB 1.812 33.699 31.823 0.106 0.000 1.090 17 V HN 0.983 nan 8.190 nan 0.000 0.449 18 E N 1.330 121.539 120.200 0.016 0.000 2.390 18 E HA 0.184 4.535 4.350 0.002 0.000 0.261 18 E C 0.774 177.358 176.600 -0.026 0.000 1.076 18 E CA -0.240 56.151 56.400 -0.014 0.000 0.905 18 E CB 0.951 30.665 29.700 0.023 0.000 0.984 18 E HN 0.778 nan 8.360 nan 0.000 0.427 19 K N 1.840 122.158 120.400 -0.137 0.000 2.160 19 K HA -0.201 4.120 4.320 0.002 0.000 0.206 19 K C 0.655 177.201 176.600 -0.090 0.000 1.047 19 K CA 1.411 57.592 56.287 -0.175 0.000 0.930 19 K CB -0.241 32.064 32.500 -0.324 0.000 0.720 19 K HN 0.548 nan 8.250 nan 0.000 0.450 20 H N 0.811 119.960 119.070 0.131 0.000 2.568 20 H HA 0.352 4.909 4.556 0.002 0.000 0.302 20 H C -0.088 175.309 175.328 0.115 0.000 1.065 20 H CA -0.154 55.968 56.048 0.124 0.000 1.140 20 H CB -0.165 29.645 29.762 0.080 0.000 1.474 20 H HN 0.302 nan 8.280 nan 0.000 0.545 21 A N 1.408 124.358 122.820 0.216 0.000 2.488 21 A HA 0.135 4.456 4.320 0.002 0.000 0.249 21 A C 0.799 178.458 177.584 0.125 0.000 1.083 21 A CA -0.235 51.900 52.037 0.163 0.000 0.768 21 A CB 0.369 19.474 19.000 0.174 0.000 1.017 21 A HN 0.290 nan 8.150 nan 0.000 0.496 22 K N 2.169 122.616 120.400 0.078 0.000 2.286 22 K HA 0.352 4.673 4.320 0.002 0.000 0.256 22 K C 1.262 177.862 176.600 0.000 0.000 0.999 22 K CA 1.000 57.310 56.287 0.038 0.000 0.908 22 K CB 0.251 32.766 32.500 0.024 0.000 0.981 22 K HN 0.866 nan 8.250 nan 0.000 0.500 23 G N 1.136 109.919 108.800 -0.029 0.000 2.492 23 G HA2 -0.210 3.751 3.960 0.002 0.000 0.308 23 G HA3 -0.210 3.751 3.960 0.002 0.000 0.308 23 G C 0.396 175.234 174.900 -0.104 0.000 1.323 23 G CA 0.558 45.609 45.100 -0.082 0.000 1.132 23 G HN 0.903 nan 8.290 nan 0.000 0.630 24 Q N -1.132 118.577 119.800 -0.151 0.000 2.268 24 Q HA -0.310 4.031 4.340 0.002 0.000 0.213 24 Q C 1.701 177.646 176.000 -0.092 0.000 0.995 24 Q CA 2.214 57.928 55.803 -0.149 0.000 0.901 24 Q CB -0.544 28.113 28.738 -0.135 0.000 0.921 24 Q HN 0.585 nan 8.270 nan 0.000 0.421 25 D N 0.517 120.874 120.400 -0.071 0.000 2.276 25 D HA -0.188 4.453 4.640 0.002 0.000 0.200 25 D C 1.533 177.810 176.300 -0.040 0.000 1.004 25 D CA 1.748 55.719 54.000 -0.047 0.000 0.898 25 D CB -0.028 40.753 40.800 -0.032 0.000 0.906 25 D HN 0.470 nan 8.370 nan 0.000 0.457 26 L N -1.188 120.012 121.223 -0.038 0.000 2.519 26 L HA 0.160 4.501 4.340 0.002 0.000 0.194 26 L C 2.441 179.289 176.870 -0.037 0.000 1.072 26 L CA -0.160 54.666 54.840 -0.025 0.000 0.845 26 L CB -0.469 41.596 42.059 0.010 0.000 1.138 26 L HN 0.040 nan 8.230 nan 0.000 0.487 27 L N 0.752 121.949 121.223 -0.043 0.000 2.017 27 L HA -0.243 4.098 4.340 0.002 0.000 0.208 27 L C 2.725 179.568 176.870 -0.045 0.000 1.073 27 L CA 1.724 56.541 54.840 -0.038 0.000 0.745 27 L CB -0.146 41.838 42.059 -0.125 0.000 0.894 27 L HN 0.294 nan 8.230 nan 0.000 0.432 28 K N -0.286 120.070 120.400 -0.073 0.000 2.026 28 K HA -0.275 4.046 4.320 0.002 0.000 0.208 28 K C 2.254 178.814 176.600 -0.067 0.000 1.048 28 K CA 1.482 57.749 56.287 -0.033 0.000 0.929 28 K CB -0.068 32.406 32.500 -0.044 0.000 0.713 28 K HN 0.029 nan 8.250 nan 0.000 0.439 29 R N 0.656 121.090 120.500 -0.109 0.000 2.139 29 R HA -0.102 4.239 4.340 0.002 0.000 0.243 29 R C 1.897 177.936 176.300 -0.435 0.000 1.145 29 R CA 1.321 57.294 56.100 -0.212 0.000 0.976 29 R CB -0.638 29.569 30.300 -0.155 0.000 0.866 29 R HN 0.091 nan 8.270 nan 0.000 0.449 30 V N -0.976 118.782 119.914 -0.260 0.000 2.307 30 V HA -0.278 3.843 4.120 0.002 0.000 0.245 30 V C 2.475 178.443 176.094 -0.210 0.000 1.045 30 V CA 1.875 64.052 62.300 -0.205 0.000 1.024 30 V CB -0.489 31.348 31.823 0.022 0.000 0.651 30 V HN 0.571 nan 8.190 nan 0.000 0.449 31 C N 0.109 119.308 119.300 -0.168 0.000 2.413 31 C HA -0.132 4.329 4.460 0.002 0.000 0.277 31 C C 2.787 177.549 174.990 -0.380 0.000 1.265 31 C CA 1.047 59.877 59.018 -0.313 0.000 1.752 31 C CB -1.047 26.611 27.740 -0.137 0.000 1.998 31 C HN 0.607 nan 8.230 nan 0.000 0.489 32 E N 0.303 120.367 120.200 -0.228 0.000 2.021 32 E HA -0.213 4.138 4.350 0.002 0.000 0.200 32 E C 1.765 178.315 176.600 -0.083 0.000 1.015 32 E CA 1.742 58.056 56.400 -0.142 0.000 0.824 32 E CB -1.042 28.622 29.700 -0.059 0.000 0.762 32 E HN 0.692 nan 8.360 nan 0.000 0.454 33 H N 0.965 119.960 119.070 -0.125 0.000 2.255 33 H HA -0.143 4.414 4.556 0.002 0.000 0.290 33 H C 2.241 177.473 175.328 -0.161 0.000 1.087 33 H CA 1.104 57.088 56.048 -0.107 0.000 1.213 33 H CB -0.970 28.751 29.762 -0.069 0.000 1.349 33 H HN 0.072 nan 8.280 nan 0.000 0.487 34 L N 0.762 121.904 121.223 -0.135 0.000 2.089 34 L HA -0.220 4.121 4.340 0.002 0.000 0.213 34 L C 1.121 177.870 176.870 -0.201 0.000 1.079 34 L CA 1.783 56.469 54.840 -0.257 0.000 0.758 34 L CB -0.349 41.307 42.059 -0.671 0.000 0.891 34 L HN 0.333 nan 8.230 nan 0.000 0.433 35 N N -0.306 118.251 118.700 -0.238 0.000 2.336 35 N HA -0.017 4.724 4.740 0.002 0.000 0.189 35 N C 1.138 176.674 175.510 0.045 0.000 1.113 35 N CA -0.033 52.940 53.050 -0.129 0.000 0.858 35 N CB 0.334 38.557 38.487 -0.440 0.000 0.970 35 N HN 0.210 nan 8.380 nan 0.000 0.471 36 L N 0.618 121.847 121.223 0.009 0.000 3.843 36 L HA -0.222 4.119 4.340 0.002 0.000 0.411 36 L C -0.803 176.117 176.870 0.084 0.000 1.205 36 L CA 0.503 55.366 54.840 0.038 0.000 0.945 36 L CB -1.502 40.568 42.059 0.019 0.000 1.929 36 L HN 0.172 nan 8.230 nan 0.000 0.934 37 L N 0.282 121.565 121.223 0.099 0.000 2.371 37 L HA 0.079 4.420 4.340 0.002 0.000 0.272 37 L C 1.405 178.332 176.870 0.095 0.000 1.124 37 L CA 0.006 54.930 54.840 0.141 0.000 0.816 37 L CB 1.411 43.560 42.059 0.151 0.000 1.129 37 L HN 0.141 nan 8.230 nan 0.000 0.448 38 E N 0.782 121.032 120.200 0.084 0.000 2.256 38 E HA 0.008 4.360 4.350 0.002 0.000 0.198 38 E C -0.008 176.585 176.600 -0.011 0.000 0.908 38 E CA 0.448 56.868 56.400 0.032 0.000 0.915 38 E CB 0.491 30.205 29.700 0.024 0.000 0.890 38 E HN 0.514 nan 8.360 nan 0.000 0.484 39 E N 1.699 121.934 120.200 0.058 0.000 1.972 39 E HA 0.029 4.380 4.350 0.002 0.000 0.292 39 E C -0.354 176.295 176.600 0.082 0.000 1.193 39 E CA -0.160 56.288 56.400 0.079 0.000 1.228 39 E CB 0.493 30.392 29.700 0.331 0.000 1.167 39 E HN 0.239 nan 8.360 nan 0.000 0.479 40 D N 1.237 121.592 120.400 -0.075 0.000 2.095 40 D HA -0.237 4.404 4.640 0.002 0.000 0.192 40 D C 1.281 177.630 176.300 0.080 0.000 0.990 40 D CA 1.415 55.424 54.000 0.016 0.000 0.836 40 D CB -0.315 40.493 40.800 0.014 0.000 0.979 40 D HN 0.491 nan 8.370 nan 0.000 0.447 41 Y N 0.093 120.339 120.300 -0.089 0.000 2.064 41 Y HA -0.315 4.236 4.550 0.002 0.000 0.262 41 Y C 1.257 176.997 175.900 -0.266 0.000 1.243 41 Y CA 0.117 58.109 58.100 -0.180 0.000 1.096 41 Y CB -1.041 37.306 38.460 -0.188 0.000 0.915 41 Y HN -0.058 nan 8.280 nan 0.000 0.505 42 F N -0.129 119.925 119.950 0.173 0.000 2.682 42 F HA -0.078 4.450 4.527 0.002 0.000 0.328 42 F C 1.948 177.635 175.800 -0.188 0.000 1.207 42 F CA 0.566 58.589 58.000 0.038 0.000 1.379 42 F CB -0.245 38.839 39.000 0.139 0.000 1.100 42 F HN 0.165 nan 8.300 nan 0.000 0.621 43 G N 1.129 109.965 108.800 0.060 0.000 3.135 43 G HA2 -0.365 3.596 3.960 0.002 0.000 0.315 43 G HA3 -0.365 3.596 3.960 0.002 0.000 0.315 43 G C 0.374 175.031 174.900 -0.404 0.000 1.187 43 G CA 0.898 45.853 45.100 -0.241 0.000 1.089 43 G HN 0.417 nan 8.290 nan 0.000 0.972 44 L N 1.064 122.109 121.223 -0.297 0.000 3.176 44 L HA 0.261 4.602 4.340 0.002 0.000 0.334 44 L C 0.783 177.333 176.870 -0.533 0.000 1.074 44 L CA 1.046 55.593 54.840 -0.488 0.000 0.865 44 L CB -2.163 39.834 42.059 -0.104 0.000 1.320 44 L HN 1.249 nan 8.230 nan 0.000 0.553 45 A N 4.565 126.983 122.820 -0.670 0.000 2.549 45 A HA 0.759 5.080 4.320 0.002 0.000 0.291 45 A C -0.729 176.753 177.584 -0.171 0.000 1.034 45 A CA -0.725 51.051 52.037 -0.435 0.000 0.655 45 A CB 0.985 19.584 19.000 -0.669 0.000 1.299 45 A HN 0.572 nan 8.150 nan 0.000 0.427 46 I N -1.015 119.576 120.570 0.036 0.000 2.648 46 I HA 0.954 5.125 4.170 0.002 0.000 0.304 46 I C -0.292 176.036 176.117 0.353 0.000 1.009 46 I CA -0.772 60.600 61.300 0.120 0.000 1.114 46 I CB 1.869 39.858 38.000 -0.018 0.000 1.293 46 I HN 0.947 nan 8.210 nan 0.000 0.449 47 W N 2.799 124.159 121.300 0.099 0.000 3.025 47 W HA 0.570 5.231 4.660 0.002 0.000 0.343 47 W C -2.217 174.349 176.519 0.080 0.000 1.246 47 W CA -0.875 56.469 57.345 -0.001 0.000 1.178 47 W CB 0.882 30.090 29.460 -0.420 0.000 1.463 47 W HN 0.641 nan 8.180 nan 0.000 0.578 48 D N 0.442 121.163 120.400 0.535 0.000 2.252 48 D HA 0.247 4.888 4.640 0.002 0.000 0.245 48 D C 0.506 177.125 176.300 0.532 0.000 1.009 48 D CA -0.594 53.596 54.000 0.317 0.000 0.870 48 D CB 1.290 42.145 40.800 0.092 0.000 1.251 48 D HN 0.315 nan 8.370 nan 0.000 0.460 49 N N 1.003 119.927 118.700 0.373 0.000 2.267 49 N HA 0.307 5.048 4.740 0.002 0.000 0.266 49 N C -0.153 175.420 175.510 0.106 0.000 1.295 49 N CA -0.206 53.085 53.050 0.402 0.000 0.914 49 N CB -0.035 38.597 38.487 0.242 0.000 1.083 49 N HN 1.061 nan 8.380 nan 0.000 0.507 50 A N -3.032 119.816 122.820 0.047 0.000 3.874 50 A HA 0.137 4.458 4.320 0.002 0.000 0.192 50 A C 0.700 178.240 177.584 -0.074 0.000 1.501 50 A CA 0.320 52.341 52.037 -0.027 0.000 1.711 50 A CB -1.895 17.076 19.000 -0.048 0.000 0.495 50 A HN 1.036 nan 8.150 nan 0.000 0.775 51 T N -1.510 113.008 114.554 -0.059 0.000 13.126 51 T HA -0.210 4.141 4.350 0.002 0.000 0.416 51 T C 0.724 175.326 174.700 -0.164 0.000 1.468 51 T CA 2.057 64.101 62.100 -0.093 0.000 2.402 51 T CB -1.235 67.570 68.868 -0.104 0.000 2.777 51 T HN 2.134 nan 8.240 nan 0.000 0.620 52 S N 1.288 116.834 115.700 -0.256 0.000 2.569 52 S HA 0.552 5.023 4.470 0.002 0.000 0.280 52 S C -0.393 173.841 174.600 -0.609 0.000 1.111 52 S CA -1.098 56.848 58.200 -0.423 0.000 0.887 52 S CB 2.348 65.306 63.200 -0.403 0.000 1.095 52 S HN 0.682 nan 8.310 nan 0.000 0.476 53 K N 0.403 120.193 120.400 -1.018 0.000 2.159 53 K HA 0.480 4.801 4.320 0.002 0.000 0.242 53 K C -0.834 175.256 176.600 -0.850 0.000 1.043 53 K CA -0.210 55.229 56.287 -1.414 0.000 0.856 53 K CB -0.055 30.985 32.500 -2.433 0.000 1.072 53 K HN 0.482 nan 8.250 nan 0.000 0.514 54 T N 0.010 114.107 114.554 -0.762 0.000 4.096 54 T HA 0.126 4.477 4.350 0.002 0.000 0.336 54 T C -1.380 173.165 174.700 -0.258 0.000 0.820 54 T CA -0.650 61.210 62.100 -0.400 0.000 0.986 54 T CB -0.099 68.662 68.868 -0.179 0.000 1.077 54 T HN 0.556 nan 8.240 nan 0.000 0.466 55 W N 3.056 124.327 121.300 -0.048 0.000 2.264 55 W HA 0.319 4.980 4.660 0.002 0.000 0.331 55 W C 0.913 177.435 176.519 0.005 0.000 1.364 55 W CA -0.847 56.497 57.345 -0.001 0.000 1.253 55 W CB 0.435 29.837 29.460 -0.097 0.000 1.215 55 W HN 0.485 nan 8.180 nan 0.000 0.561 56 L N 4.898 126.283 121.223 0.270 0.000 2.513 56 L HA -0.023 4.318 4.340 0.002 0.000 0.272 56 L C 0.636 177.545 176.870 0.065 0.000 1.187 56 L CA 0.100 55.002 54.840 0.104 0.000 0.895 56 L CB 0.206 42.239 42.059 -0.044 0.000 1.147 56 L HN 0.371 nan 8.230 nan 0.000 0.483 57 D N 3.194 123.614 120.400 0.034 0.000 2.401 57 D HA -0.076 4.565 4.640 0.002 0.000 0.254 57 D C 0.933 177.214 176.300 -0.031 0.000 1.192 57 D CA 0.281 54.287 54.000 0.009 0.000 0.885 57 D CB 1.626 42.438 40.800 0.019 0.000 1.147 57 D HN 0.639 nan 8.370 nan 0.000 0.478 58 S N 2.795 118.463 115.700 -0.054 0.000 2.469 58 S HA -0.099 4.372 4.470 0.002 0.000 0.238 58 S C 1.435 176.007 174.600 -0.046 0.000 0.998 58 S CA 1.185 59.345 58.200 -0.068 0.000 0.957 58 S CB 0.101 63.245 63.200 -0.093 0.000 0.764 58 S HN 0.563 nan 8.310 nan 0.000 0.514 59 A N 0.064 122.865 122.820 -0.031 0.000 2.390 59 A HA 0.409 4.730 4.320 0.002 0.000 0.232 59 A C 0.380 177.964 177.584 0.000 0.000 1.233 59 A CA -0.347 51.681 52.037 -0.015 0.000 0.907 59 A CB 0.227 19.219 19.000 -0.013 0.000 0.967 59 A HN 0.436 nan 8.150 nan 0.000 0.512 60 K N 1.128 121.527 120.400 -0.000 0.000 2.259 60 K HA 0.403 4.724 4.320 0.002 0.000 0.252 60 K C -0.824 175.780 176.600 0.008 0.000 0.936 60 K CA -0.690 55.604 56.287 0.012 0.000 0.810 60 K CB 1.792 34.304 32.500 0.019 0.000 1.143 60 K HN 0.326 nan 8.250 nan 0.000 0.427 61 E N 1.713 121.933 120.200 0.033 0.000 2.604 61 E HA -0.160 4.191 4.350 0.002 0.000 0.267 61 E C 0.768 177.362 176.600 -0.010 0.000 0.970 61 E CA 0.270 56.701 56.400 0.052 0.000 0.956 61 E CB 0.351 30.116 29.700 0.109 0.000 0.939 61 E HN 0.477 nan 8.360 nan 0.000 0.465 62 I N 2.319 122.858 120.570 -0.053 0.000 2.394 62 I HA -0.248 3.923 4.170 0.002 0.000 0.251 62 I C 2.507 178.388 176.117 -0.394 0.000 1.136 62 I CA 0.926 62.076 61.300 -0.249 0.000 1.425 62 I CB -0.335 37.453 38.000 -0.354 0.000 1.079 62 I HN 0.559 nan 8.210 nan 0.000 0.425 63 K N 1.829 122.109 120.400 -0.199 0.000 2.044 63 K HA -0.243 4.078 4.320 0.002 0.000 0.210 63 K C 2.068 178.636 176.600 -0.053 0.000 1.049 63 K CA 1.794 58.046 56.287 -0.058 0.000 0.927 63 K CB 0.018 32.653 32.500 0.224 0.000 0.713 63 K HN 0.241 nan 8.250 nan 0.000 0.443 64 K N 0.245 120.639 120.400 -0.009 0.000 2.097 64 K HA -0.149 4.172 4.320 0.002 0.000 0.206 64 K C 2.132 178.718 176.600 -0.022 0.000 1.049 64 K CA 1.520 57.812 56.287 0.008 0.000 0.933 64 K CB -0.019 32.500 32.500 0.031 0.000 0.717 64 K HN 0.335 nan 8.250 nan 0.000 0.442 65 Q N 0.506 120.271 119.800 -0.058 0.000 2.436 65 Q HA -0.051 4.290 4.340 0.002 0.000 0.209 65 Q C 1.210 177.169 176.000 -0.069 0.000 0.965 65 Q CA 1.054 56.831 55.803 -0.045 0.000 0.910 65 Q CB 0.252 28.971 28.738 -0.032 0.000 0.980 65 Q HN 0.272 nan 8.270 nan 0.000 0.491 66 V N -2.580 117.247 119.914 -0.144 0.000 2.909 66 V HA 0.313 4.434 4.120 0.002 0.000 0.362 66 V C -0.089 175.951 176.094 -0.091 0.000 1.356 66 V CA -0.714 61.486 62.300 -0.166 0.000 1.195 66 V CB -0.102 31.501 31.823 -0.365 0.000 1.256 66 V HN 0.042 nan 8.190 nan 0.000 0.567 67 R N 1.818 122.297 120.500 -0.035 0.000 2.480 67 R HA 0.426 4.767 4.340 0.002 0.000 0.303 67 R C 1.375 177.682 176.300 0.012 0.000 0.985 67 R CA 0.876 56.983 56.100 0.013 0.000 1.051 67 R CB 0.235 30.551 30.300 0.026 0.000 0.935 67 R HN 0.942 nan 8.270 nan 0.000 0.410 68 G N 1.234 110.051 108.800 0.030 0.000 2.160 68 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 68 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 68 G C -0.216 174.689 174.900 0.007 0.000 1.022 68 G CA -0.017 45.097 45.100 0.022 0.000 0.741 68 G HN 0.480 nan 8.290 nan 0.000 0.508 69 V N 0.987 120.903 119.914 0.003 0.000 2.969 69 V HA 0.580 4.701 4.120 0.002 0.000 0.304 69 V C -2.043 174.047 176.094 -0.007 0.000 1.192 69 V CA -1.285 60.999 62.300 -0.025 0.000 0.962 69 V CB 2.780 34.561 31.823 -0.069 0.000 1.045 69 V HN 0.172 nan 8.190 nan 0.000 0.428 70 P HA 0.086 nan 4.420 nan 0.000 0.272 70 P C -0.777 176.513 177.300 -0.017 0.000 1.223 70 P CA -0.263 62.874 63.100 0.061 0.000 0.784 70 P CB 0.530 32.234 31.700 0.007 0.000 0.923 71 W N 2.329 123.500 121.300 -0.216 0.000 1.319 71 W HA 0.129 4.790 4.660 0.002 0.000 0.506 71 W C -0.043 176.094 176.519 -0.636 0.000 0.626 71 W CA 0.199 57.334 57.345 -0.350 0.000 2.268 71 W CB -1.415 28.024 29.460 -0.036 0.000 1.536 71 W HN 0.170 nan 8.180 nan 0.000 0.199 72 N N 1.386 119.607 118.700 -0.799 0.000 2.284 72 N HA 0.596 5.337 4.740 0.002 0.000 0.300 72 N C -0.867 174.021 175.510 -1.037 0.000 1.047 72 N CA -0.620 52.039 53.050 -0.652 0.000 0.821 72 N CB 1.542 39.844 38.487 -0.309 0.000 1.337 72 N HN -0.119 nan 8.380 nan 0.000 0.482 73 F N -0.971 118.926 119.950 -0.088 0.000 2.824 73 F HA 0.649 5.177 4.527 0.002 0.000 0.330 73 F C 0.332 175.953 175.800 -0.298 0.000 1.175 73 F CA -0.856 57.043 58.000 -0.169 0.000 0.974 73 F CB 1.642 40.588 39.000 -0.089 0.000 1.430 73 F HN 0.266 nan 8.300 nan 0.000 0.507 74 T N -1.509 112.869 114.554 -0.293 0.000 2.952 74 T HA 0.547 4.898 4.350 0.002 0.000 0.305 74 T C -1.413 173.081 174.700 -0.344 0.000 1.064 74 T CA -0.534 61.276 62.100 -0.484 0.000 1.008 74 T CB 1.441 69.680 68.868 -1.049 0.000 1.078 74 T HN 0.501 nan 8.240 nan 0.000 0.459 75 F N 2.974 122.775 119.950 -0.248 0.000 2.410 75 F HA 0.671 5.199 4.527 0.002 0.000 0.348 75 F C -0.122 175.622 175.800 -0.092 0.000 1.106 75 F CA 0.016 57.929 58.000 -0.145 0.000 1.163 75 F CB 0.612 39.519 39.000 -0.155 0.000 1.129 75 F HN 0.824 nan 8.300 nan 0.000 0.516 76 N N 2.437 120.834 118.700 -0.504 0.000 2.853 76 N HA 0.501 5.242 4.740 0.002 0.000 0.258 76 N C -1.819 173.512 175.510 -0.298 0.000 1.444 76 N CA -0.817 52.145 53.050 -0.146 0.000 0.837 76 N CB 1.980 40.706 38.487 0.399 0.000 1.489 76 N HN 0.247 nan 8.380 nan 0.000 0.529 77 V N 1.550 121.377 119.914 -0.145 0.000 2.406 77 V HA 0.220 4.341 4.120 0.002 0.000 0.272 77 V C 1.070 177.057 176.094 -0.177 0.000 1.043 77 V CA 0.041 62.152 62.300 -0.316 0.000 0.915 77 V CB 1.262 32.733 31.823 -0.587 0.000 0.988 77 V HN 0.697 nan 8.190 nan 0.000 0.466 78 K N 4.180 124.303 120.400 -0.462 0.000 2.244 78 K HA 0.246 4.567 4.320 0.002 0.000 0.200 78 K C 0.182 176.511 176.600 -0.451 0.000 1.052 78 K CA 0.489 56.279 56.287 -0.830 0.000 0.980 78 K CB 0.331 31.651 32.500 -1.967 0.000 0.838 78 K HN 0.570 nan 8.250 nan 0.000 0.481 79 F N 2.050 121.820 119.950 -0.300 0.000 2.363 79 F HA 0.274 4.802 4.527 0.002 0.000 0.366 79 F C -0.857 175.109 175.800 0.276 0.000 1.083 79 F CA -1.513 56.425 58.000 -0.103 0.000 1.176 79 F CB 0.668 39.214 39.000 -0.757 0.000 1.432 79 F HN -0.108 nan 8.300 nan 0.000 0.482 80 Y N 3.575 124.092 120.300 0.362 0.000 2.632 80 Y HA 0.077 4.628 4.550 0.002 0.000 0.329 80 Y C -1.782 174.372 175.900 0.423 0.000 1.174 80 Y CA -2.554 55.682 58.100 0.227 0.000 1.469 80 Y CB -0.333 38.015 38.460 -0.187 0.000 1.242 80 Y HN 0.293 nan 8.280 nan 0.000 0.540 81 P HA 0.111 nan 4.420 nan 0.000 0.275 81 P C -2.429 175.177 177.300 0.511 0.000 1.227 81 P CA -1.648 61.739 63.100 0.478 0.000 0.781 81 P CB 1.754 33.523 31.700 0.115 0.000 0.906 82 P HA -0.060 nan 4.420 nan 0.000 0.215 82 P C 0.106 177.497 177.300 0.151 0.000 1.157 82 P CA 1.581 64.850 63.100 0.281 0.000 0.859 82 P CB 0.133 31.943 31.700 0.184 0.000 0.786 83 D N -1.188 119.288 120.400 0.127 0.000 2.446 83 D HA 0.137 4.778 4.640 0.002 0.000 0.251 83 D C -1.671 174.654 176.300 0.042 0.000 1.137 83 D CA -2.546 51.484 54.000 0.051 0.000 0.890 83 D CB 0.743 41.566 40.800 0.040 0.000 1.071 83 D HN -0.059 nan 8.370 nan 0.000 0.528 84 P HA -0.144 nan 4.420 nan 0.000 0.218 84 P C 1.227 178.514 177.300 -0.022 0.000 1.149 84 P CA 0.667 63.772 63.100 0.008 0.000 0.817 84 P CB 0.201 31.933 31.700 0.055 0.000 0.785 85 A N 0.004 122.815 122.820 -0.015 0.000 2.084 85 A HA -0.235 4.086 4.320 0.002 0.000 0.221 85 A C 2.339 179.916 177.584 -0.012 0.000 1.161 85 A CA 1.774 53.800 52.037 -0.018 0.000 0.653 85 A CB -1.251 17.738 19.000 -0.020 0.000 0.802 85 A HN 0.127 nan 8.150 nan 0.000 0.457 86 Q N -0.591 119.205 119.800 -0.006 0.000 2.378 86 Q HA 0.183 4.524 4.340 0.002 0.000 0.205 86 Q C 0.493 176.494 176.000 0.002 0.000 0.954 86 Q CA 0.225 56.033 55.803 0.009 0.000 0.901 86 Q CB -0.546 28.213 28.738 0.034 0.000 0.981 86 Q HN 0.691 nan 8.270 nan 0.000 0.483 87 L N 0.083 121.276 121.223 -0.049 0.000 2.499 87 L HA -0.055 4.286 4.340 0.002 0.000 0.281 87 L C 1.411 178.281 176.870 0.001 0.000 1.234 87 L CA 0.221 55.016 54.840 -0.074 0.000 0.839 87 L CB 0.482 42.445 42.059 -0.161 0.000 1.104 87 L HN 0.129 nan 8.230 nan 0.000 0.500 88 T N 0.204 114.785 114.554 0.044 0.000 2.812 88 T HA -0.034 4.317 4.350 0.002 0.000 0.264 88 T C 0.506 175.222 174.700 0.027 0.000 1.042 88 T CA 1.012 63.138 62.100 0.044 0.000 1.140 88 T CB -0.015 68.891 68.868 0.063 0.000 0.870 88 T HN 0.551 nan 8.240 nan 0.000 0.445 89 E N 0.478 120.697 120.200 0.032 0.000 2.264 89 E HA 0.302 4.653 4.350 0.002 0.000 0.260 89 E C -0.090 176.517 176.600 0.011 0.000 0.961 89 E CA -0.584 55.828 56.400 0.021 0.000 0.834 89 E CB 1.147 30.866 29.700 0.033 0.000 1.230 89 E HN 0.036 nan 8.360 nan 0.000 0.412 90 D N 0.103 120.502 120.400 -0.002 0.000 2.271 90 D HA -0.003 4.638 4.640 0.002 0.000 0.206 90 D C 1.729 178.027 176.300 -0.004 0.000 0.967 90 D CA 0.502 54.497 54.000 -0.009 0.000 0.867 90 D CB 0.020 40.804 40.800 -0.026 0.000 0.960 90 D HN 0.389 nan 8.370 nan 0.000 0.509 91 I N 0.245 120.803 120.570 -0.020 0.000 2.208 91 I HA -0.253 3.918 4.170 0.002 0.000 0.245 91 I C 1.914 178.041 176.117 0.016 0.000 1.097 91 I CA 1.191 62.455 61.300 -0.061 0.000 1.363 91 I CB -1.261 36.732 38.000 -0.011 0.000 1.051 91 I HN -0.112 nan 8.210 nan 0.000 0.413 92 T N 0.861 115.474 114.554 0.098 0.000 2.684 92 T HA -0.186 4.165 4.350 0.002 0.000 0.267 92 T C 2.053 176.804 174.700 0.085 0.000 1.036 92 T CA 1.787 63.976 62.100 0.149 0.000 1.148 92 T CB -0.370 68.559 68.868 0.101 0.000 0.863 92 T HN 0.349 nan 8.240 nan 0.000 0.436 93 R N -0.392 120.126 120.500 0.031 0.000 2.148 93 R HA -0.027 4.314 4.340 0.002 0.000 0.227 93 R C 2.262 178.545 176.300 -0.030 0.000 1.103 93 R CA 0.968 57.072 56.100 0.006 0.000 0.983 93 R CB -0.422 29.877 30.300 -0.003 0.000 0.874 93 R HN 0.472 nan 8.270 nan 0.000 0.451 94 Y N -0.076 120.129 120.300 -0.158 0.000 2.181 94 Y HA -0.250 4.301 4.550 0.002 0.000 0.288 94 Y C 1.476 177.242 175.900 -0.223 0.000 1.146 94 Y CA 1.452 59.395 58.100 -0.262 0.000 1.164 94 Y CB -0.266 37.939 38.460 -0.425 0.000 0.982 94 Y HN 0.053 nan 8.280 nan 0.000 0.515 95 Y N -0.966 119.287 120.300 -0.079 0.000 2.337 95 Y HA -0.178 4.373 4.550 0.002 0.000 0.293 95 Y C 2.538 178.371 175.900 -0.110 0.000 1.123 95 Y CA 0.645 58.686 58.100 -0.099 0.000 1.201 95 Y CB -0.118 38.409 38.460 0.111 0.000 1.011 95 Y HN 0.144 nan 8.280 nan 0.000 0.545 96 L N -1.021 120.236 121.223 0.057 0.000 2.083 96 L HA -0.278 4.063 4.340 0.002 0.000 0.209 96 L C 2.064 178.934 176.870 0.000 0.000 1.083 96 L CA 1.169 56.023 54.840 0.023 0.000 0.752 96 L CB -0.376 41.714 42.059 0.052 0.000 0.899 96 L HN 0.427 nan 8.230 nan 0.000 0.433 97 C N -0.494 118.722 119.300 -0.140 0.000 2.446 97 C HA -0.135 4.326 4.460 0.002 0.000 0.277 97 C C 2.669 177.487 174.990 -0.287 0.000 1.275 97 C CA 0.213 59.027 59.018 -0.340 0.000 1.727 97 C CB -0.727 26.655 27.740 -0.596 0.000 2.010 97 C HN 0.470 nan 8.230 nan 0.000 0.486 98 L N 0.614 121.670 121.223 -0.278 0.000 2.042 98 L HA -0.236 4.105 4.340 0.002 0.000 0.210 98 L C 2.775 179.640 176.870 -0.008 0.000 1.076 98 L CA 1.774 56.517 54.840 -0.162 0.000 0.749 98 L CB -0.716 41.271 42.059 -0.120 0.000 0.893 98 L HN 0.376 nan 8.230 nan 0.000 0.432 99 Q N 0.502 120.322 119.800 0.034 0.000 1.990 99 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 99 Q C 2.182 178.285 176.000 0.173 0.000 0.980 99 Q CA 1.751 57.609 55.803 0.092 0.000 0.832 99 Q CB -0.422 28.323 28.738 0.011 0.000 0.897 99 Q HN 0.418 nan 8.270 nan 0.000 0.427 100 L N -0.001 121.356 121.223 0.223 0.000 2.043 100 L HA -0.236 4.105 4.340 0.002 0.000 0.212 100 L C 2.594 179.641 176.870 0.295 0.000 1.075 100 L CA 1.781 56.830 54.840 0.348 0.000 0.752 100 L CB -0.493 41.876 42.059 0.518 0.000 0.891 100 L HN 0.237 nan 8.230 nan 0.000 0.432 101 R N -0.555 120.070 120.500 0.209 0.000 2.096 101 R HA -0.207 4.134 4.340 0.002 0.000 0.235 101 R C 2.330 178.720 176.300 0.150 0.000 1.127 101 R CA 1.236 57.446 56.100 0.183 0.000 0.968 101 R CB -0.281 30.054 30.300 0.059 0.000 0.861 101 R HN 0.258 nan 8.270 nan 0.000 0.440 102 Q N 0.992 120.873 119.800 0.134 0.000 2.020 102 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 102 Q C 1.439 177.523 176.000 0.139 0.000 0.982 102 Q CA 1.850 57.729 55.803 0.127 0.000 0.838 102 Q CB -0.193 28.624 28.738 0.132 0.000 0.899 102 Q HN 0.225 nan 8.270 nan 0.000 0.423 103 D N -0.232 120.270 120.400 0.170 0.000 2.104 103 D HA -0.181 4.460 4.640 0.002 0.000 0.194 103 D C 1.952 178.323 176.300 0.120 0.000 0.994 103 D CA 1.255 55.345 54.000 0.150 0.000 0.830 103 D CB -0.323 40.586 40.800 0.181 0.000 0.959 103 D HN 0.320 nan 8.370 nan 0.000 0.452 104 I N 0.736 121.394 120.570 0.145 0.000 2.151 104 I HA -0.261 3.910 4.170 0.002 0.000 0.243 104 I C 2.348 178.519 176.117 0.090 0.000 1.080 104 I CA 0.826 62.198 61.300 0.120 0.000 1.339 104 I CB -0.122 37.971 38.000 0.155 0.000 1.039 104 I HN -0.092 nan 8.210 nan 0.000 0.409 105 V N 0.651 120.622 119.914 0.095 0.000 2.626 105 V HA -0.156 3.965 4.120 0.002 0.000 0.252 105 V C 1.841 177.971 176.094 0.059 0.000 1.067 105 V CA 1.619 63.964 62.300 0.075 0.000 1.081 105 V CB -0.838 31.033 31.823 0.079 0.000 0.686 105 V HN 0.513 nan 8.190 nan 0.000 0.468 106 A N -0.217 122.639 122.820 0.060 0.000 2.684 106 A HA 0.529 4.850 4.320 0.002 0.000 0.288 106 A C 1.703 179.304 177.584 0.028 0.000 1.337 106 A CA 0.456 52.519 52.037 0.043 0.000 0.946 106 A CB -0.705 18.324 19.000 0.048 0.000 1.093 106 A HN 0.988 nan 8.150 nan 0.000 0.543 107 G N 0.205 109.024 108.800 0.031 0.000 2.337 107 G HA2 -0.356 3.605 3.960 0.002 0.000 0.290 107 G HA3 -0.356 3.605 3.960 0.002 0.000 0.290 107 G C 0.993 175.896 174.900 0.003 0.000 1.003 107 G CA 0.979 46.090 45.100 0.018 0.000 0.825 107 G HN 0.657 nan 8.290 nan 0.000 0.509 108 R N -0.967 119.540 120.500 0.013 0.000 2.276 108 R HA 0.394 4.735 4.340 0.002 0.000 0.196 108 R C 0.907 177.201 176.300 -0.010 0.000 0.961 108 R CA 0.300 56.394 56.100 -0.011 0.000 1.024 108 R CB 0.104 30.408 30.300 0.006 0.000 0.940 108 R HN 0.408 nan 8.270 nan 0.000 0.480 109 L N 2.680 123.918 121.223 0.024 0.000 2.481 109 L HA 0.446 4.787 4.340 0.002 0.000 0.255 109 L C -2.502 174.391 176.870 0.038 0.000 1.192 109 L CA -1.990 52.872 54.840 0.038 0.000 0.924 109 L CB 1.689 43.799 42.059 0.085 0.000 1.179 109 L HN -0.015 nan 8.230 nan 0.000 0.491 110 P HA 0.239 nan 4.420 nan 0.000 0.271 110 P C -0.896 176.421 177.300 0.028 0.000 1.218 110 P CA -0.082 63.033 63.100 0.025 0.000 0.780 110 P CB 1.283 32.993 31.700 0.018 0.000 0.901 111 C N -0.363 118.953 119.300 0.027 0.000 3.307 111 C HA 0.608 5.069 4.460 0.002 0.000 0.333 111 C C 0.600 175.608 174.990 0.031 0.000 1.291 111 C CA -0.707 58.324 59.018 0.021 0.000 1.273 111 C CB 0.991 28.733 27.740 0.003 0.000 1.580 111 C HN 0.704 nan 8.230 nan 0.000 0.481 112 S N 0.469 116.192 115.700 0.038 0.000 2.612 112 S HA 0.270 4.741 4.470 0.002 0.000 0.253 112 S C 0.475 175.134 174.600 0.097 0.000 1.346 112 S CA 0.352 58.597 58.200 0.075 0.000 0.976 112 S CB 0.002 63.245 63.200 0.073 0.000 0.949 112 S HN 1.291 nan 8.310 nan 0.000 0.584 113 F N 1.045 120.992 119.950 -0.004 0.000 2.206 113 F HA 0.121 4.649 4.527 0.002 0.000 0.298 113 F C 2.420 178.212 175.800 -0.012 0.000 1.090 113 F CA 1.278 59.274 58.000 -0.006 0.000 1.323 113 F CB -0.968 38.028 39.000 -0.006 0.000 1.028 113 F HN 0.725 nan 8.300 nan 0.000 0.492 114 A N -0.106 122.813 122.820 0.165 0.000 1.835 114 A HA -0.180 4.141 4.320 0.002 0.000 0.215 114 A C 2.197 179.755 177.584 -0.044 0.000 1.199 114 A CA 2.452 54.528 52.037 0.064 0.000 0.615 114 A CB -1.507 17.542 19.000 0.081 0.000 0.838 114 A HN 0.389 nan 8.150 nan 0.000 0.444 115 T N 0.716 115.253 114.554 -0.028 0.000 2.653 115 T HA -0.208 4.143 4.350 0.002 0.000 0.268 115 T C 1.830 176.465 174.700 -0.108 0.000 1.035 115 T CA 1.684 63.747 62.100 -0.061 0.000 1.154 115 T CB -0.541 68.301 68.868 -0.044 0.000 0.862 115 T HN 0.330 nan 8.240 nan 0.000 0.441 116 L N 0.510 121.660 121.223 -0.123 0.000 1.989 116 L HA -0.159 4.182 4.340 0.002 0.000 0.211 116 L C 3.049 179.801 176.870 -0.196 0.000 1.071 116 L CA 1.532 56.281 54.840 -0.151 0.000 0.749 116 L CB -0.678 41.271 42.059 -0.183 0.000 0.890 116 L HN 0.287 nan 8.230 nan 0.000 0.431 117 A N -0.683 121.955 122.820 -0.302 0.000 2.019 117 A HA -0.179 4.142 4.320 0.002 0.000 0.219 117 A C 2.237 179.713 177.584 -0.181 0.000 1.164 117 A CA 1.235 53.102 52.037 -0.283 0.000 0.644 117 A CB -0.546 18.241 19.000 -0.355 0.000 0.805 117 A HN 0.392 nan 8.150 nan 0.000 0.449 118 L N -0.531 120.601 121.223 -0.153 0.000 1.961 118 L HA -0.141 4.200 4.340 0.002 0.000 0.209 118 L C 2.537 179.312 176.870 -0.160 0.000 1.075 118 L CA 1.793 56.536 54.840 -0.161 0.000 0.749 118 L CB -0.601 41.407 42.059 -0.084 0.000 0.890 118 L HN 0.423 nan 8.230 nan 0.000 0.433 119 L N -0.261 120.906 121.223 -0.092 0.000 2.081 119 L HA -0.208 4.133 4.340 0.002 0.000 0.212 119 L C 2.599 179.588 176.870 0.197 0.000 1.080 119 L CA 1.386 56.200 54.840 -0.043 0.000 0.754 119 L CB -1.323 40.453 42.059 -0.472 0.000 0.893 119 L HN 0.438 nan 8.230 nan 0.000 0.433 120 G N 0.106 108.932 108.800 0.043 0.000 2.459 120 G HA2 -0.342 3.619 3.960 0.002 0.000 0.217 120 G HA3 -0.342 3.619 3.960 0.002 0.000 0.217 120 G C 1.789 176.692 174.900 0.006 0.000 1.183 120 G CA 1.300 46.416 45.100 0.026 0.000 0.776 120 G HN 0.523 nan 8.290 nan 0.000 0.552 121 S N 0.091 115.768 115.700 -0.038 0.000 2.365 121 S HA -0.231 4.240 4.470 0.002 0.000 0.225 121 S C 2.161 176.877 174.600 0.193 0.000 1.039 121 S CA 1.713 59.920 58.200 0.012 0.000 1.033 121 S CB -0.971 62.210 63.200 -0.031 0.000 0.887 121 S HN 0.548 nan 8.310 nan 0.000 0.447 122 Y N 1.984 122.452 120.300 0.280 0.000 2.274 122 Y HA -0.091 4.460 4.550 0.002 0.000 0.290 122 Y C 3.148 179.118 175.900 0.117 0.000 1.145 122 Y CA 1.133 59.350 58.100 0.195 0.000 1.203 122 Y CB -0.725 37.859 38.460 0.206 0.000 0.984 122 Y HN 0.307 nan 8.280 nan 0.000 0.533 123 T N 0.330 115.029 114.554 0.243 0.000 2.821 123 T HA -0.118 4.233 4.350 0.002 0.000 0.267 123 T C 1.782 176.383 174.700 -0.165 0.000 1.046 123 T CA 0.997 63.105 62.100 0.013 0.000 1.139 123 T CB -0.166 68.702 68.868 0.001 0.000 0.871 123 T HN 0.148 nan 8.240 nan 0.000 0.454 124 I N 1.379 121.809 120.570 -0.233 0.000 2.394 124 I HA -0.087 4.084 4.170 0.002 0.000 0.251 124 I C 2.557 178.497 176.117 -0.294 0.000 1.136 124 I CA 1.153 62.176 61.300 -0.463 0.000 1.425 124 I CB -1.186 36.475 38.000 -0.565 0.000 1.079 124 I HN 0.231 nan 8.210 nan 0.000 0.425 125 Q N 0.976 120.780 119.800 0.008 0.000 1.942 125 Q HA -0.134 4.207 4.340 0.002 0.000 0.203 125 Q C 2.486 178.547 176.000 0.101 0.000 0.987 125 Q CA 1.942 57.871 55.803 0.210 0.000 0.844 125 Q CB -0.465 28.465 28.738 0.320 0.000 0.911 125 Q HN 0.401 nan 8.270 nan 0.000 0.423 126 S N 1.304 117.048 115.700 0.073 0.000 2.378 126 S HA -0.208 4.263 4.470 0.002 0.000 0.229 126 S C 1.723 176.352 174.600 0.048 0.000 1.052 126 S CA 1.616 59.848 58.200 0.053 0.000 1.084 126 S CB -0.239 62.982 63.200 0.036 0.000 0.950 126 S HN 0.356 nan 8.310 nan 0.000 0.440 127 E N 0.558 120.759 120.200 0.001 0.000 2.072 127 E HA 0.040 4.391 4.350 0.002 0.000 0.190 127 E C 2.149 178.791 176.600 0.070 0.000 0.982 127 E CA 0.744 57.174 56.400 0.049 0.000 0.803 127 E CB -0.193 29.512 29.700 0.008 0.000 0.755 127 E HN 0.484 nan 8.360 nan 0.000 0.453 128 L N -0.916 120.321 121.223 0.022 0.000 2.286 128 L HA 0.221 4.562 4.340 0.002 0.000 0.203 128 L C 1.195 178.125 176.870 0.100 0.000 1.068 128 L CA 0.518 55.404 54.840 0.076 0.000 0.811 128 L CB -0.074 42.024 42.059 0.066 0.000 0.989 128 L HN 0.141 nan 8.230 nan 0.000 0.467 129 G N 0.255 109.144 108.800 0.148 0.000 2.661 129 G HA2 -0.167 3.794 3.960 0.002 0.000 0.685 129 G HA3 -0.167 3.794 3.960 0.002 0.000 0.685 129 G C -1.011 174.023 174.900 0.224 0.000 1.298 129 G CA -0.856 44.332 45.100 0.147 0.000 0.855 129 G HN 0.099 nan 8.290 nan 0.000 0.560 130 D N -0.479 120.005 120.400 0.141 0.000 2.749 130 D HA -0.039 4.602 4.640 0.002 0.000 0.222 130 D C 1.318 177.624 176.300 0.010 0.000 1.131 130 D CA 0.982 55.031 54.000 0.082 0.000 0.845 130 D CB 0.296 41.122 40.800 0.043 0.000 1.196 130 D HN 0.546 nan 8.370 nan 0.000 0.503 131 Y N 2.409 122.535 120.300 -0.291 0.000 1.885 131 Y HA -0.382 4.169 4.550 0.002 0.000 0.233 131 Y C 0.912 176.699 175.900 -0.187 0.000 1.104 131 Y CA 2.658 60.548 58.100 -0.350 0.000 1.045 131 Y CB -0.186 38.048 38.460 -0.376 0.000 0.906 131 Y HN 0.689 nan 8.280 nan 0.000 0.508 132 D N -1.135 119.086 120.400 -0.299 0.000 6.013 132 D HA -0.133 4.508 4.640 0.002 0.000 0.242 132 D C -2.543 173.343 176.300 -0.691 0.000 1.609 132 D CA 0.445 54.241 54.000 -0.341 0.000 1.473 132 D CB -0.253 40.394 40.800 -0.254 0.000 0.711 132 D HN 0.217 nan 8.370 nan 0.000 0.388 133 P HA -0.012 nan 4.420 nan 0.000 0.277 133 P C 0.638 177.670 177.300 -0.447 0.000 1.617 133 P CA 0.627 63.522 63.100 -0.341 0.000 0.829 133 P CB -0.305 31.404 31.700 0.016 0.000 1.774 134 E N -1.082 118.690 120.200 -0.713 0.000 2.447 134 E HA 0.036 4.387 4.350 0.002 0.000 0.204 134 E C 0.506 176.434 176.600 -1.120 0.000 0.977 134 E CA -0.057 55.672 56.400 -1.119 0.000 0.950 134 E CB -0.227 29.182 29.700 -0.486 0.000 0.975 134 E HN 0.047 nan 8.360 nan 0.000 0.496 135 L N 3.836 124.570 121.223 -0.816 0.000 2.821 135 L HA 0.146 4.487 4.340 0.002 0.000 0.239 135 L C 0.121 176.663 176.870 -0.547 0.000 1.391 135 L CA -0.022 54.417 54.840 -0.668 0.000 1.231 135 L CB -1.365 40.110 42.059 -0.974 0.000 1.598 135 L HN 0.151 nan 8.230 nan 0.000 0.428 136 H N 0.698 119.661 119.070 -0.178 0.000 2.901 136 H HA 0.124 4.681 4.556 0.002 0.000 0.392 136 H C 1.114 176.472 175.328 0.049 0.000 1.610 136 H CA 0.792 56.806 56.048 -0.056 0.000 1.459 136 H CB 0.215 29.965 29.762 -0.021 0.000 1.478 136 H HN 0.471 nan 8.280 nan 0.000 0.585 137 G N -0.570 108.373 108.800 0.237 0.000 3.265 137 G HA2 -0.156 3.805 3.960 0.002 0.000 0.488 137 G HA3 -0.156 3.805 3.960 0.002 0.000 0.488 137 G C 0.521 175.585 174.900 0.273 0.000 0.742 137 G CA 0.112 45.335 45.100 0.206 0.000 0.841 137 G HN 0.877 nan 8.290 nan 0.000 0.457 138 V N 0.073 120.125 119.914 0.230 0.000 2.588 138 V HA 0.431 4.552 4.120 0.002 0.000 0.329 138 V C 0.685 176.913 176.094 0.224 0.000 1.688 138 V CA 0.666 63.121 62.300 0.259 0.000 1.686 138 V CB -0.507 31.416 31.823 0.167 0.000 1.383 138 V HN 1.207 nan 8.190 nan 0.000 0.492 139 D N 0.893 121.460 120.400 0.279 0.000 4.239 139 D HA -0.055 4.586 4.640 0.002 0.000 0.242 139 D C 0.092 176.508 176.300 0.193 0.000 1.453 139 D CA -0.102 53.992 54.000 0.157 0.000 0.841 139 D CB -1.003 39.861 40.800 0.108 0.000 1.362 139 D HN 0.477 nan 8.370 nan 0.000 0.855 140 Y N -1.342 119.040 120.300 0.136 0.000 2.365 140 Y HA 0.238 4.789 4.550 0.002 0.000 0.293 140 Y C 1.858 177.869 175.900 0.185 0.000 1.119 140 Y CA 0.090 58.276 58.100 0.143 0.000 1.203 140 Y CB -0.625 37.919 38.460 0.141 0.000 1.026 140 Y HN -0.027 nan 8.280 nan 0.000 0.549 141 V N 1.361 121.067 119.914 -0.346 0.000 2.759 141 V HA -0.238 3.883 4.120 0.002 0.000 0.256 141 V C 2.413 178.554 176.094 0.079 0.000 1.080 141 V CA 1.725 63.951 62.300 -0.124 0.000 1.101 141 V CB -1.177 30.441 31.823 -0.341 0.000 0.698 141 V HN 0.698 nan 8.190 nan 0.000 0.477 142 S N -0.187 115.529 115.700 0.026 0.000 2.559 142 S HA -0.211 4.260 4.470 0.002 0.000 0.250 142 S C 1.091 175.711 174.600 0.034 0.000 0.977 142 S CA 1.555 59.777 58.200 0.037 0.000 0.958 142 S CB -0.420 62.801 63.200 0.036 0.000 0.751 142 S HN 0.616 nan 8.310 nan 0.000 0.534 143 D N -0.408 120.012 120.400 0.033 0.000 2.398 143 D HA 0.364 5.005 4.640 0.002 0.000 0.210 143 D C -0.477 175.657 176.300 -0.276 0.000 1.094 143 D CA -0.072 53.857 54.000 -0.119 0.000 0.839 143 D CB 0.136 40.820 40.800 -0.193 0.000 0.963 143 D HN 0.394 nan 8.370 nan 0.000 0.506 144 F N 0.783 120.730 119.950 -0.005 0.000 2.432 144 F HA 0.375 4.903 4.527 0.002 0.000 0.329 144 F C 0.920 176.721 175.800 0.001 0.000 1.076 144 F CA -0.879 57.120 58.000 -0.001 0.000 1.018 144 F CB 1.279 40.273 39.000 -0.011 0.000 1.201 144 F HN -0.545 nan 8.300 nan 0.000 0.489 145 K N 3.410 123.931 120.400 0.202 0.000 2.231 145 K HA 0.303 4.624 4.320 0.002 0.000 0.255 145 K C 0.294 176.978 176.600 0.141 0.000 1.108 145 K CA 0.048 56.411 56.287 0.127 0.000 0.997 145 K CB 0.325 32.881 32.500 0.093 0.000 1.549 145 K HN 0.627 nan 8.250 nan 0.000 0.419 146 L N 0.761 122.053 121.223 0.114 0.000 2.463 146 L HA 0.260 4.601 4.340 0.002 0.000 0.219 146 L C 0.668 177.571 176.870 0.055 0.000 1.088 146 L CA -0.009 54.881 54.840 0.084 0.000 0.849 146 L CB 0.371 42.453 42.059 0.038 0.000 1.012 146 L HN 0.437 nan 8.230 nan 0.000 0.468 147 A N -0.735 122.112 122.820 0.045 0.000 2.574 147 A HA 0.542 4.863 4.320 0.002 0.000 0.297 147 A C -2.154 175.455 177.584 0.041 0.000 1.062 147 A CA -0.929 51.128 52.037 0.033 0.000 0.686 147 A CB 0.989 19.988 19.000 -0.000 0.000 1.285 147 A HN -0.226 nan 8.150 nan 0.000 0.403 148 P HA -0.220 nan 4.420 nan 0.000 0.215 148 P C 0.918 178.240 177.300 0.037 0.000 1.157 148 P CA 2.012 65.136 63.100 0.040 0.000 0.874 148 P CB -0.080 31.642 31.700 0.037 0.000 0.790 149 N N -0.458 118.267 118.700 0.041 0.000 2.124 149 N HA -0.117 4.624 4.740 0.002 0.000 0.189 149 N C 0.338 175.874 175.510 0.044 0.000 1.050 149 N CA 0.767 53.844 53.050 0.045 0.000 0.848 149 N CB -1.063 37.460 38.487 0.060 0.000 1.027 149 N HN 0.038 nan 8.380 nan 0.000 0.435 150 Q N 1.067 120.893 119.800 0.044 0.000 2.373 150 Q HA -0.096 4.245 4.340 0.002 0.000 0.333 150 Q C -0.932 175.099 176.000 0.051 0.000 1.359 150 Q CA 0.706 56.531 55.803 0.037 0.000 0.830 150 Q CB -1.906 26.853 28.738 0.035 0.000 1.044 150 Q HN 0.811 nan 8.270 nan 0.000 0.328 151 T N -2.238 112.361 114.554 0.075 0.000 2.859 151 T HA 0.586 4.937 4.350 0.002 0.000 0.281 151 T C 1.193 175.950 174.700 0.095 0.000 1.005 151 T CA -0.836 61.323 62.100 0.098 0.000 1.025 151 T CB 1.628 70.589 68.868 0.156 0.000 0.977 151 T HN 0.125 nan 8.240 nan 0.000 0.458 152 K N 1.128 121.573 120.400 0.075 0.000 2.089 152 K HA -0.169 4.152 4.320 0.002 0.000 0.210 152 K C 2.088 178.745 176.600 0.096 0.000 1.048 152 K CA 1.919 58.244 56.287 0.064 0.000 0.926 152 K CB -0.332 32.198 32.500 0.051 0.000 0.714 152 K HN 0.887 nan 8.250 nan 0.000 0.448 153 E N 0.403 120.690 120.200 0.145 0.000 2.130 153 E HA -0.216 4.135 4.350 0.002 0.000 0.196 153 E C 1.808 178.661 176.600 0.421 0.000 0.998 153 E CA 0.940 57.477 56.400 0.228 0.000 0.806 153 E CB -0.057 29.744 29.700 0.167 0.000 0.738 153 E HN 0.281 nan 8.360 nan 0.000 0.459 154 L N 0.678 122.096 121.223 0.324 0.000 2.109 154 L HA -0.138 4.203 4.340 0.002 0.000 0.207 154 L C 1.980 178.778 176.870 -0.119 0.000 1.086 154 L CA 1.504 56.267 54.840 -0.128 0.000 0.760 154 L CB -0.305 41.603 42.059 -0.252 0.000 0.910 154 L HN 0.224 nan 8.230 nan 0.000 0.437 155 E N -0.241 119.939 120.200 -0.034 0.000 2.077 155 E HA -0.235 4.116 4.350 0.002 0.000 0.193 155 E C 1.891 178.453 176.600 -0.063 0.000 0.989 155 E CA 1.227 57.589 56.400 -0.064 0.000 0.800 155 E CB 0.006 29.683 29.700 -0.038 0.000 0.746 155 E HN 0.518 nan 8.360 nan 0.000 0.452 156 E N 1.215 121.413 120.200 -0.004 0.000 2.049 156 E HA -0.232 4.119 4.350 0.002 0.000 0.198 156 E C 1.971 178.562 176.600 -0.015 0.000 1.007 156 E CA 1.157 57.560 56.400 0.005 0.000 0.809 156 E CB -0.328 29.399 29.700 0.046 0.000 0.749 156 E HN 0.018 nan 8.360 nan 0.000 0.450 157 K N 1.101 121.504 120.400 0.004 0.000 2.103 157 K HA -0.105 4.216 4.320 0.002 0.000 0.207 157 K C 2.087 178.629 176.600 -0.096 0.000 1.048 157 K CA 0.840 57.114 56.287 -0.023 0.000 0.930 157 K CB -0.346 32.157 32.500 0.006 0.000 0.716 157 K HN -0.006 nan 8.250 nan 0.000 0.444 158 V N 0.597 120.437 119.914 -0.123 0.000 2.229 158 V HA -0.271 3.850 4.120 0.002 0.000 0.243 158 V C 2.318 178.347 176.094 -0.107 0.000 1.042 158 V CA 2.195 64.411 62.300 -0.139 0.000 1.000 158 V CB -0.469 31.261 31.823 -0.155 0.000 0.637 158 V HN 0.336 nan 8.190 nan 0.000 0.446 159 M N -0.236 119.305 119.600 -0.097 0.000 2.143 159 M HA -0.282 4.199 4.480 0.002 0.000 0.258 159 M C 2.255 178.539 176.300 -0.026 0.000 1.071 159 M CA 2.272 57.575 55.300 0.005 0.000 1.088 159 M CB -0.558 32.036 32.600 -0.009 0.000 1.360 159 M HN 0.525 nan 8.290 nan 0.000 0.404 160 E N 1.005 121.153 120.200 -0.087 0.000 2.031 160 E HA -0.216 4.135 4.350 0.002 0.000 0.193 160 E C 1.890 178.357 176.600 -0.222 0.000 0.994 160 E CA 1.364 57.686 56.400 -0.131 0.000 0.800 160 E CB -0.109 29.537 29.700 -0.090 0.000 0.752 160 E HN 0.496 nan 8.360 nan 0.000 0.447 161 L N 0.097 121.156 121.223 -0.273 0.000 2.056 161 L HA -0.166 4.175 4.340 0.002 0.000 0.207 161 L C 2.780 179.057 176.870 -0.987 0.000 1.078 161 L CA 1.421 55.929 54.840 -0.554 0.000 0.749 161 L CB -0.657 41.146 42.059 -0.428 0.000 0.901 161 L HN 0.301 nan 8.230 nan 0.000 0.433 162 H N 0.958 119.676 119.070 -0.586 0.000 2.352 162 H HA -0.180 4.377 4.556 0.002 0.000 0.299 162 H C 2.111 177.307 175.328 -0.220 0.000 1.097 162 H CA 1.778 57.634 56.048 -0.319 0.000 1.311 162 H CB 0.037 29.831 29.762 0.054 0.000 1.377 162 H HN 0.177 nan 8.280 nan 0.000 0.504 163 K N -0.271 119.913 120.400 -0.361 0.000 2.097 163 K HA -0.099 4.222 4.320 0.002 0.000 0.206 163 K C 2.368 178.804 176.600 -0.273 0.000 1.049 163 K CA 1.433 57.477 56.287 -0.406 0.000 0.933 163 K CB -0.059 32.155 32.500 -0.477 0.000 0.717 163 K HN 0.424 nan 8.250 nan 0.000 0.442 164 S N 0.169 115.686 115.700 -0.305 0.000 2.515 164 S HA -0.103 4.368 4.470 0.002 0.000 0.231 164 S C 0.466 175.106 174.600 0.068 0.000 0.987 164 S CA 0.059 58.173 58.200 -0.142 0.000 0.936 164 S CB -0.410 62.703 63.200 -0.145 0.000 0.766 164 S HN 0.222 nan 8.310 nan 0.000 0.528 165 Y N 2.152 122.450 120.300 -0.003 0.000 2.404 165 Y HA 0.560 5.111 4.550 0.002 0.000 0.344 165 Y C 0.807 176.720 175.900 0.022 0.000 0.995 165 Y CA -1.224 56.906 58.100 0.049 0.000 1.201 165 Y CB 0.555 39.093 38.460 0.131 0.000 1.151 165 Y HN -0.012 nan 8.280 nan 0.000 0.517 166 R N 1.718 122.330 120.500 0.186 0.000 2.621 166 R HA 0.178 4.519 4.340 0.002 0.000 0.284 166 R C 0.277 176.629 176.300 0.087 0.000 0.998 166 R CA -0.077 56.085 56.100 0.104 0.000 0.895 166 R CB 1.799 32.137 30.300 0.064 0.000 1.195 166 R HN 0.882 nan 8.270 nan 0.000 0.450 167 S N 0.663 116.405 115.700 0.069 0.000 3.261 167 S HA -0.258 4.213 4.470 0.002 0.000 0.287 167 S C 0.221 174.850 174.600 0.049 0.000 1.281 167 S CA 1.384 59.613 58.200 0.049 0.000 1.053 167 S CB -1.693 61.529 63.200 0.037 0.000 1.251 167 S HN 0.691 nan 8.310 nan 0.000 0.659 168 M N 3.643 123.286 119.600 0.073 0.000 2.194 168 M HA 0.438 4.919 4.480 0.002 0.000 0.347 168 M C 0.650 176.977 176.300 0.045 0.000 1.439 168 M CA 0.653 55.985 55.300 0.053 0.000 1.131 168 M CB 0.795 33.441 32.600 0.077 0.000 1.733 168 M HN 0.496 nan 8.290 nan 0.000 0.467 169 T N 3.421 117.985 114.554 0.017 0.000 2.813 169 T HA 0.372 4.723 4.350 0.002 0.000 0.297 169 T C -2.098 172.608 174.700 0.009 0.000 1.036 169 T CA -1.391 60.716 62.100 0.011 0.000 1.044 169 T CB 0.369 69.234 68.868 -0.006 0.000 0.993 169 T HN 0.527 nan 8.240 nan 0.000 0.535 170 P HA -0.008 nan 4.420 nan 0.000 0.216 170 P C 1.676 178.974 177.300 -0.004 0.000 1.153 170 P CA 1.371 64.477 63.100 0.011 0.000 0.848 170 P CB -0.296 31.402 31.700 -0.003 0.000 0.787 171 A N -0.393 122.416 122.820 -0.019 0.000 1.933 171 A HA -0.263 4.058 4.320 0.002 0.000 0.218 171 A C 2.233 179.791 177.584 -0.043 0.000 1.175 171 A CA 1.615 53.636 52.037 -0.026 0.000 0.628 171 A CB -1.255 17.727 19.000 -0.030 0.000 0.814 171 A HN 0.201 nan 8.150 nan 0.000 0.444 172 Q N -0.638 119.133 119.800 -0.048 0.000 2.016 172 Q HA -0.073 4.268 4.340 0.002 0.000 0.200 172 Q C 2.494 178.412 176.000 -0.136 0.000 0.978 172 Q CA 1.358 57.112 55.803 -0.081 0.000 0.833 172 Q CB -0.435 28.265 28.738 -0.064 0.000 0.895 172 Q HN 0.654 nan 8.270 nan 0.000 0.427 173 A N 1.525 124.289 122.820 -0.094 0.000 1.948 173 A HA -0.280 4.041 4.320 0.002 0.000 0.220 173 A C 1.627 179.132 177.584 -0.131 0.000 1.177 173 A CA 2.075 54.053 52.037 -0.099 0.000 0.636 173 A CB -0.608 18.425 19.000 0.055 0.000 0.815 173 A HN 0.275 nan 8.150 nan 0.000 0.449 174 D N -0.514 119.843 120.400 -0.072 0.000 2.097 174 D HA -0.101 4.540 4.640 0.002 0.000 0.197 174 D C 1.829 178.099 176.300 -0.049 0.000 0.984 174 D CA 0.659 54.623 54.000 -0.059 0.000 0.826 174 D CB -0.297 40.477 40.800 -0.044 0.000 0.973 174 D HN 0.231 nan 8.370 nan 0.000 0.460 175 L N 1.149 122.318 121.223 -0.090 0.000 2.191 175 L HA -0.115 4.226 4.340 0.002 0.000 0.212 175 L C 1.928 178.702 176.870 -0.160 0.000 1.103 175 L CA 1.596 56.382 54.840 -0.091 0.000 0.769 175 L CB -0.582 41.423 42.059 -0.089 0.000 0.908 175 L HN -0.003 nan 8.230 nan 0.000 0.438 176 E N -1.241 118.754 120.200 -0.342 0.000 2.112 176 E HA -0.194 4.157 4.350 0.002 0.000 0.190 176 E C 1.974 178.283 176.600 -0.486 0.000 0.979 176 E CA 0.666 56.709 56.400 -0.595 0.000 0.814 176 E CB -0.311 28.608 29.700 -1.301 0.000 0.762 176 E HN 0.406 nan 8.360 nan 0.000 0.460 177 F N 1.463 121.117 119.950 -0.493 0.000 2.102 177 F HA -0.127 4.401 4.527 0.002 0.000 0.298 177 F C 2.063 177.828 175.800 -0.058 0.000 1.105 177 F CA 1.156 59.093 58.000 -0.104 0.000 1.239 177 F CB -0.306 38.692 39.000 -0.004 0.000 0.991 177 F HN -0.081 nan 8.300 nan 0.000 0.474 178 L N -0.082 121.316 121.223 0.291 0.000 2.046 178 L HA -0.168 4.173 4.340 0.002 0.000 0.208 178 L C 2.466 179.322 176.870 -0.023 0.000 1.077 178 L CA 1.189 56.135 54.840 0.177 0.000 0.747 178 L CB -0.842 41.292 42.059 0.125 0.000 0.896 178 L HN 0.085 nan 8.230 nan 0.000 0.432 179 E N 0.181 120.342 120.200 -0.065 0.000 2.153 179 E HA -0.166 4.185 4.350 0.002 0.000 0.194 179 E C 1.849 178.382 176.600 -0.112 0.000 0.988 179 E CA 0.846 57.189 56.400 -0.095 0.000 0.811 179 E CB -0.239 29.407 29.700 -0.090 0.000 0.746 179 E HN 0.516 nan 8.360 nan 0.000 0.466 180 N N 0.269 118.898 118.700 -0.117 0.000 2.251 180 N HA -0.017 4.724 4.740 0.002 0.000 0.181 180 N C 1.762 177.169 175.510 -0.171 0.000 1.019 180 N CA 1.072 54.047 53.050 -0.126 0.000 0.862 180 N CB -0.052 38.374 38.487 -0.103 0.000 0.992 180 N HN 0.087 nan 8.380 nan 0.000 0.429 181 A N 1.968 124.661 122.820 -0.211 0.000 1.898 181 A HA -0.136 4.185 4.320 0.002 0.000 0.216 181 A C 2.131 179.546 177.584 -0.283 0.000 1.181 181 A CA 1.169 53.116 52.037 -0.149 0.000 0.620 181 A CB -0.473 18.543 19.000 0.027 0.000 0.819 181 A HN 0.172 nan 8.150 nan 0.000 0.442 182 K N 0.103 120.218 120.400 -0.474 0.000 2.077 182 K HA -0.278 4.043 4.320 0.002 0.000 0.213 182 K C 1.947 178.280 176.600 -0.445 0.000 1.051 182 K CA 2.246 58.070 56.287 -0.771 0.000 0.929 182 K CB -0.219 32.041 32.500 -0.399 0.000 0.715 182 K HN 0.487 nan 8.250 nan 0.000 0.451 183 K N 0.361 120.623 120.400 -0.230 0.000 2.097 183 K HA 0.005 4.326 4.320 0.002 0.000 0.205 183 K C 0.811 177.373 176.600 -0.063 0.000 1.050 183 K CA 0.358 56.574 56.287 -0.118 0.000 0.938 183 K CB -0.112 32.338 32.500 -0.084 0.000 0.718 183 K HN 0.104 nan 8.250 nan 0.000 0.442 184 L N 2.296 123.490 121.223 -0.049 0.000 2.543 184 L HA -0.082 4.259 4.340 0.002 0.000 0.285 184 L C 0.483 177.389 176.870 0.060 0.000 1.236 184 L CA -0.263 54.586 54.840 0.014 0.000 0.871 184 L CB 0.258 42.341 42.059 0.039 0.000 1.121 184 L HN 0.225 nan 8.230 nan 0.000 0.501 185 S N 3.576 119.311 115.700 0.059 0.000 2.601 185 S HA 0.517 4.988 4.470 0.002 0.000 0.271 185 S C 0.605 175.260 174.600 0.092 0.000 1.305 185 S CA -0.724 57.524 58.200 0.079 0.000 1.022 185 S CB 2.004 65.244 63.200 0.067 0.000 0.940 185 S HN 0.779 nan 8.310 nan 0.000 0.525 186 M N -1.768 117.889 119.600 0.095 0.000 3.026 186 M HA -0.173 4.308 4.480 0.002 0.000 0.215 186 M C -0.049 176.254 176.300 0.005 0.000 0.574 186 M CA 0.718 56.039 55.300 0.036 0.000 0.824 186 M CB -2.488 30.121 32.600 0.016 0.000 2.936 186 M HN 0.969 nan 8.290 nan 0.000 0.296 187 Y N 3.097 123.366 120.300 -0.052 0.000 2.721 187 Y HA 0.358 4.909 4.550 0.002 0.000 0.329 187 Y C 1.389 177.173 175.900 -0.194 0.000 1.211 187 Y CA 1.945 59.998 58.100 -0.078 0.000 1.512 187 Y CB 0.269 38.733 38.460 0.007 0.000 1.249 187 Y HN 0.547 nan 8.280 nan 0.000 0.549 188 G N 4.393 112.510 108.800 -1.138 0.000 2.338 188 G HA2 -0.214 3.747 3.960 0.002 0.000 0.296 188 G HA3 -0.214 3.747 3.960 0.002 0.000 0.296 188 G C -0.899 173.690 174.900 -0.518 0.000 1.040 188 G CA 0.282 44.554 45.100 -1.380 0.000 1.004 188 G HN 0.810 nan 8.290 nan 0.000 0.509 189 V N 0.757 120.444 119.914 -0.379 0.000 2.349 189 V HA 0.306 4.427 4.120 0.002 0.000 0.284 189 V C -0.138 175.881 176.094 -0.126 0.000 1.014 189 V CA -0.979 61.223 62.300 -0.164 0.000 0.826 189 V CB 1.720 33.482 31.823 -0.102 0.000 1.009 189 V HN 0.378 nan 8.190 nan 0.000 0.431 190 D N 4.954 125.329 120.400 -0.043 0.000 2.344 190 D HA 0.242 4.883 4.640 0.002 0.000 0.253 190 D C -0.198 176.159 176.300 0.094 0.000 1.255 190 D CA 0.190 54.218 54.000 0.046 0.000 0.894 190 D CB 0.758 41.667 40.800 0.183 0.000 1.067 190 D HN 0.375 nan 8.370 nan 0.000 0.492 191 L N 5.040 126.256 121.223 -0.013 0.000 2.281 191 L HA 0.268 4.609 4.340 0.002 0.000 0.285 191 L C 0.333 177.186 176.870 -0.028 0.000 1.074 191 L CA -0.345 54.467 54.840 -0.047 0.000 0.817 191 L CB 0.707 42.658 42.059 -0.180 0.000 1.168 191 L HN 0.326 nan 8.230 nan 0.000 0.434 192 H N 3.845 122.808 119.070 -0.179 0.000 2.646 192 H HA 0.282 4.839 4.556 0.002 0.000 0.328 192 H C -0.640 174.603 175.328 -0.142 0.000 0.998 192 H CA -0.977 54.968 56.048 -0.171 0.000 1.225 192 H CB 1.884 31.526 29.762 -0.199 0.000 1.457 192 H HN 0.466 nan 8.280 nan 0.000 0.505 193 K N 2.045 122.425 120.400 -0.034 0.000 2.401 193 K HA 0.422 4.743 4.320 0.002 0.000 0.278 193 K C -0.241 176.358 176.600 -0.000 0.000 1.018 193 K CA -0.008 56.264 56.287 -0.025 0.000 0.981 193 K CB 0.937 33.412 32.500 -0.041 0.000 0.933 193 K HN 0.673 nan 8.250 nan 0.000 0.477 194 A N 3.058 125.894 122.820 0.027 0.000 2.765 194 A HA 0.704 5.025 4.320 0.002 0.000 0.305 194 A C -1.482 176.171 177.584 0.115 0.000 1.229 194 A CA -0.578 51.499 52.037 0.067 0.000 0.653 194 A CB 1.300 20.336 19.000 0.060 0.000 1.375 194 A HN 0.549 nan 8.150 nan 0.000 0.540 195 K N -0.481 120.030 120.400 0.186 0.000 2.551 195 K HA 0.513 4.834 4.320 0.002 0.000 0.269 195 K C -2.055 174.705 176.600 0.267 0.000 0.949 195 K CA -0.306 56.092 56.287 0.186 0.000 0.849 195 K CB 2.190 34.763 32.500 0.122 0.000 1.411 195 K HN 0.860 nan 8.250 nan 0.000 0.432 196 D N 1.442 121.966 120.400 0.207 0.000 2.228 196 D HA 0.270 4.911 4.640 0.002 0.000 0.247 196 D C -0.438 175.891 176.300 0.049 0.000 0.995 196 D CA -0.572 53.503 54.000 0.124 0.000 0.903 196 D CB 0.935 41.804 40.800 0.116 0.000 1.205 196 D HN 0.452 nan 8.370 nan 0.000 0.459 197 L N 2.934 124.148 121.223 -0.014 0.000 2.694 197 L HA 0.132 4.473 4.340 0.002 0.000 0.287 197 L C 0.327 177.204 176.870 0.012 0.000 1.249 197 L CA 0.673 55.516 54.840 0.006 0.000 1.177 197 L CB -0.631 41.422 42.059 -0.010 0.000 1.435 197 L HN 0.629 nan 8.230 nan 0.000 0.440 198 E N 0.606 120.824 120.200 0.030 0.000 1.569 198 E HA 0.091 4.442 4.350 0.002 0.000 0.189 198 E C 0.792 177.415 176.600 0.038 0.000 0.816 198 E CA 0.653 57.071 56.400 0.030 0.000 1.107 198 E CB -0.227 29.490 29.700 0.030 0.000 3.673 198 E HN 0.533 nan 8.360 nan 0.000 0.629 199 G N 0.489 109.318 108.800 0.048 0.000 2.176 199 G HA2 -0.282 3.679 3.960 0.002 0.000 0.253 199 G HA3 -0.282 3.679 3.960 0.002 0.000 0.253 199 G C 0.266 175.200 174.900 0.057 0.000 0.979 199 G CA 0.234 45.364 45.100 0.050 0.000 0.641 199 G HN 0.870 nan 8.290 nan 0.000 0.530 200 V N -0.758 119.197 119.914 0.067 0.000 2.485 200 V HA 0.474 4.595 4.120 0.002 0.000 0.287 200 V C 0.261 176.412 176.094 0.094 0.000 1.022 200 V CA -0.553 61.793 62.300 0.077 0.000 1.067 200 V CB 1.103 32.977 31.823 0.084 0.000 0.967 200 V HN 0.123 nan 8.190 nan 0.000 0.479 201 D N 4.970 125.417 120.400 0.078 0.000 2.498 201 D HA 0.363 5.004 4.640 0.002 0.000 0.229 201 D C 0.220 176.575 176.300 0.092 0.000 1.188 201 D CA 0.090 54.136 54.000 0.076 0.000 1.028 201 D CB -0.101 40.731 40.800 0.053 0.000 1.087 201 D HN 0.755 nan 8.370 nan 0.000 0.510 202 I N -1.762 118.884 120.570 0.127 0.000 3.223 202 I HA 0.523 4.694 4.170 0.002 0.000 0.317 202 I C -0.181 176.002 176.117 0.110 0.000 1.050 202 I CA -0.661 60.727 61.300 0.146 0.000 1.069 202 I CB 0.948 39.082 38.000 0.222 0.000 1.406 202 I HN -0.019 nan 8.210 nan 0.000 0.596 203 I N 2.685 123.330 120.570 0.124 0.000 2.500 203 I HA 0.337 4.508 4.170 0.002 0.000 0.286 203 I C -0.662 175.506 176.117 0.086 0.000 1.063 203 I CA -0.456 60.880 61.300 0.061 0.000 1.062 203 I CB 1.506 39.503 38.000 -0.006 0.000 1.223 203 I HN 0.510 nan 8.210 nan 0.000 0.435 204 L N 4.919 126.122 121.223 -0.034 0.000 2.466 204 L HA 0.719 5.060 4.340 0.002 0.000 0.257 204 L C 0.645 177.497 176.870 -0.030 0.000 1.189 204 L CA -0.412 54.377 54.840 -0.085 0.000 0.813 204 L CB 0.843 42.719 42.059 -0.304 0.000 1.118 204 L HN 0.685 nan 8.230 nan 0.000 0.471 205 G N 0.226 109.026 108.800 0.001 0.000 2.753 205 G HA2 0.568 4.529 3.960 0.002 0.000 0.297 205 G HA3 0.568 4.529 3.960 0.002 0.000 0.297 205 G C -1.532 173.351 174.900 -0.029 0.000 1.430 205 G CA -0.313 44.786 45.100 -0.003 0.000 1.040 205 G HN 0.302 nan 8.290 nan 0.000 0.530 206 V N 0.352 120.219 119.914 -0.079 0.000 2.667 206 V HA 0.831 4.952 4.120 0.002 0.000 0.308 206 V C 0.504 176.536 176.094 -0.104 0.000 1.048 206 V CA -0.525 61.714 62.300 -0.101 0.000 0.928 206 V CB 0.822 32.484 31.823 -0.268 0.000 1.004 206 V HN 1.579 nan 8.190 nan 0.000 0.444 207 C N 0.995 120.315 119.300 0.034 0.000 3.165 207 C HA 0.436 4.897 4.460 0.002 0.000 0.345 207 C C 1.686 176.850 174.990 0.291 0.000 1.367 207 C CA -0.008 59.094 59.018 0.141 0.000 1.205 207 C CB 0.793 28.561 27.740 0.047 0.000 1.447 207 C HN 1.027 nan 8.230 nan 0.000 0.451 208 S N 1.476 117.131 115.700 -0.075 0.000 2.402 208 S HA -0.157 4.314 4.470 0.002 0.000 0.233 208 S C 1.524 176.129 174.600 0.010 0.000 1.030 208 S CA 2.159 59.964 58.200 -0.658 0.000 1.003 208 S CB -0.859 61.666 63.200 -1.125 0.000 0.813 208 S HN 1.020 nan 8.310 nan 0.000 0.477 209 S N 1.530 117.232 115.700 0.003 0.000 2.351 209 S HA 0.392 4.863 4.470 0.002 0.000 0.220 209 S C 1.338 175.721 174.600 -0.362 0.000 1.035 209 S CA 1.050 59.206 58.200 -0.073 0.000 1.031 209 S CB -0.917 62.229 63.200 -0.091 0.000 0.928 209 S HN 1.072 nan 8.310 nan 0.000 0.433 210 G N -0.428 108.032 108.800 -0.567 0.000 2.455 210 G HA2 0.287 4.248 3.960 0.002 0.000 0.223 210 G HA3 0.287 4.248 3.960 0.002 0.000 0.223 210 G C -1.831 172.582 174.900 -0.811 0.000 1.226 210 G CA -0.937 43.206 45.100 -1.595 0.000 0.948 210 G HN 0.270 nan 8.290 nan 0.000 0.478 211 L N 1.362 122.207 121.223 -0.631 0.000 2.290 211 L HA 0.655 4.996 4.340 0.002 0.000 0.284 211 L C -0.442 176.447 176.870 0.031 0.000 1.078 211 L CA -0.626 54.154 54.840 -0.099 0.000 0.815 211 L CB 0.757 42.909 42.059 0.155 0.000 1.162 211 L HN 0.384 nan 8.230 nan 0.000 0.435 212 L N 5.137 126.380 121.223 0.034 0.000 2.346 212 L HA 0.625 4.966 4.340 0.002 0.000 0.276 212 L C -0.620 176.309 176.870 0.099 0.000 1.006 212 L CA -0.952 53.884 54.840 -0.006 0.000 0.817 212 L CB 1.906 44.000 42.059 0.058 0.000 1.272 212 L HN 0.221 nan 8.230 nan 0.000 0.421 213 V N 2.138 122.032 119.914 -0.033 0.000 2.547 213 V HA 0.527 4.648 4.120 0.002 0.000 0.299 213 V C -0.785 175.261 176.094 -0.080 0.000 1.040 213 V CA -0.494 61.859 62.300 0.088 0.000 0.913 213 V CB 1.685 33.623 31.823 0.193 0.000 0.992 213 V HN 0.510 nan 8.190 nan 0.000 0.449 214 Y N 1.675 121.988 120.300 0.020 0.000 2.634 214 Y HA 0.708 5.259 4.550 0.001 0.000 0.340 214 Y C 0.006 175.925 175.900 0.032 0.000 1.058 214 Y CA -1.135 56.972 58.100 0.013 0.000 1.081 214 Y CB 2.263 40.721 38.460 -0.004 0.000 1.295 214 Y HN 0.485 nan 8.280 nan 0.000 0.487 215 K N 1.688 122.202 120.400 0.191 0.000 2.633 215 K HA 0.148 4.469 4.320 0.002 0.000 0.320 215 K C -1.328 175.330 176.600 0.096 0.000 1.312 215 K CA -0.064 56.295 56.287 0.121 0.000 1.081 215 K CB 0.141 32.694 32.500 0.088 0.000 1.406 215 K HN 0.889 nan 8.250 nan 0.000 0.519 216 D N 1.288 121.743 120.400 0.091 0.000 3.164 216 D HA -0.242 4.399 4.640 0.002 0.000 0.194 216 D C 0.655 177.006 176.300 0.085 0.000 1.437 216 D CA 1.651 55.691 54.000 0.067 0.000 2.125 216 D CB -0.320 40.510 40.800 0.050 0.000 1.321 216 D HN 0.581 nan 8.370 nan 0.000 0.465 217 K N -1.148 119.315 120.400 0.105 0.000 2.938 217 K HA 0.172 4.494 4.320 0.002 0.000 0.266 217 K C -0.066 176.591 176.600 0.096 0.000 2.385 217 K CA -0.526 55.835 56.287 0.122 0.000 1.352 217 K CB 0.104 32.643 32.500 0.065 0.000 2.647 217 K HN 0.050 nan 8.250 nan 0.000 0.385 218 L N 4.516 125.749 121.223 0.017 0.000 4.393 218 L HA -0.224 4.117 4.340 0.002 0.000 0.539 218 L C 0.673 177.433 176.870 -0.184 0.000 1.009 218 L CA 1.010 55.817 54.840 -0.056 0.000 0.545 218 L CB -0.556 41.483 42.059 -0.033 0.000 0.724 218 L HN 0.355 nan 8.230 nan 0.000 1.058 219 R N 4.934 125.267 120.500 -0.278 0.000 4.054 219 R HA 0.043 4.384 4.340 0.002 0.000 0.227 219 R C 1.685 177.779 176.300 -0.343 0.000 1.902 219 R CA -0.279 55.516 56.100 -0.507 0.000 1.590 219 R CB -0.143 29.918 30.300 -0.399 0.000 1.245 219 R HN 0.642 nan 8.270 nan 0.000 0.647 220 I N 0.080 120.512 120.570 -0.229 0.000 2.438 220 I HA -0.475 3.696 4.170 0.002 0.000 0.241 220 I C 1.086 177.109 176.117 -0.156 0.000 0.951 220 I CA 1.658 62.882 61.300 -0.126 0.000 1.271 220 I CB -0.321 37.657 38.000 -0.036 0.000 0.971 220 I HN 0.462 nan 8.210 nan 0.000 0.417 221 N N -0.984 117.570 118.700 -0.244 0.000 2.972 221 N HA 0.463 5.204 4.740 0.002 0.000 0.262 221 N C -1.115 174.064 175.510 -0.551 0.000 1.478 221 N CA -0.558 52.255 53.050 -0.396 0.000 0.841 221 N CB 2.301 40.550 38.487 -0.397 0.000 1.512 221 N HN -0.016 nan 8.380 nan 0.000 0.548 222 R N 1.656 121.655 120.500 -0.834 0.000 2.983 222 R HA 0.187 4.528 4.340 0.002 0.000 0.290 222 R C -1.622 174.274 176.300 -0.674 0.000 1.327 222 R CA -0.276 55.443 56.100 -0.635 0.000 1.062 222 R CB -0.260 29.820 30.300 -0.367 0.000 1.307 222 R HN 0.413 nan 8.270 nan 0.000 0.389 223 F N 4.791 124.650 119.950 -0.152 0.000 2.351 223 F HA 0.393 4.921 4.527 0.001 0.000 0.362 223 F C -1.853 173.756 175.800 -0.318 0.000 1.131 223 F CA -2.487 55.417 58.000 -0.159 0.000 1.187 223 F CB 0.774 39.727 39.000 -0.078 0.000 1.434 223 F HN 0.176 nan 8.300 nan 0.000 0.553 224 P HA -0.060 nan 4.420 nan 0.000 0.266 224 P C 0.464 177.699 177.300 -0.108 0.000 1.195 224 P CA 0.164 63.134 63.100 -0.217 0.000 0.768 224 P CB 0.600 32.252 31.700 -0.080 0.000 0.838 225 W N 4.726 126.126 121.300 0.168 0.000 2.311 225 W HA -0.154 4.507 4.660 0.002 0.000 0.326 225 W C -0.577 176.074 176.519 0.220 0.000 1.239 225 W CA 1.156 58.645 57.345 0.239 0.000 1.258 225 W CB -2.587 26.962 29.460 0.147 0.000 1.165 225 W HN 0.490 nan 8.180 nan 0.000 0.466 226 P HA -0.140 nan 4.420 nan 0.000 0.236 226 P C 0.703 178.129 177.300 0.210 0.000 1.172 226 P CA 1.442 64.682 63.100 0.233 0.000 0.759 226 P CB -0.149 31.638 31.700 0.144 0.000 0.843 227 K N -0.474 120.053 120.400 0.211 0.000 2.498 227 K HA 0.201 4.522 4.320 0.002 0.000 0.207 227 K C -0.755 175.963 176.600 0.197 0.000 1.033 227 K CA -0.119 56.267 56.287 0.164 0.000 1.138 227 K CB 0.080 32.651 32.500 0.117 0.000 0.860 227 K HN -0.152 nan 8.250 nan 0.000 0.490 228 V N 1.721 121.795 119.914 0.268 0.000 2.577 228 V HA 0.273 4.394 4.120 0.002 0.000 0.303 228 V C 0.444 176.656 176.094 0.198 0.000 1.042 228 V CA -0.644 61.801 62.300 0.242 0.000 0.872 228 V CB 1.877 33.907 31.823 0.345 0.000 0.998 228 V HN 0.139 nan 8.190 nan 0.000 0.423 229 L N 2.960 124.254 121.223 0.119 0.000 2.590 229 L HA 0.428 4.769 4.340 0.002 0.000 0.227 229 L C 0.640 177.544 176.870 0.056 0.000 1.099 229 L CA 0.497 55.392 54.840 0.091 0.000 0.872 229 L CB 0.423 42.529 42.059 0.078 0.000 1.088 229 L HN 0.645 nan 8.230 nan 0.000 0.479 230 K N 0.790 121.219 120.400 0.048 0.000 2.572 230 K HA 0.472 4.793 4.320 0.002 0.000 0.263 230 K C -1.903 174.752 176.600 0.093 0.000 0.932 230 K CA -0.522 55.802 56.287 0.062 0.000 0.838 230 K CB 2.308 34.841 32.500 0.054 0.000 1.366 230 K HN -0.085 nan 8.250 nan 0.000 0.425 231 I N 2.524 123.209 120.570 0.192 0.000 2.582 231 I HA 0.446 4.617 4.170 0.002 0.000 0.292 231 I C -0.638 175.768 176.117 0.482 0.000 1.066 231 I CA -0.666 60.825 61.300 0.319 0.000 1.053 231 I CB 2.166 40.434 38.000 0.447 0.000 1.241 231 I HN 0.851 nan 8.210 nan 0.000 0.421 232 S N 4.159 120.049 115.700 0.317 0.000 2.636 232 S HA 0.783 5.254 4.470 0.002 0.000 0.268 232 S C -1.527 173.177 174.600 0.174 0.000 1.159 232 S CA -0.823 57.455 58.200 0.130 0.000 0.815 232 S CB 2.209 65.444 63.200 0.059 0.000 1.130 232 S HN 0.713 nan 8.310 nan 0.000 0.471 233 Y N -1.161 119.031 120.300 -0.179 0.000 2.609 233 Y HA 0.861 5.412 4.550 0.002 0.000 0.336 233 Y C -1.374 174.490 175.900 -0.061 0.000 1.129 233 Y CA -1.082 56.963 58.100 -0.091 0.000 1.040 233 Y CB 1.414 39.872 38.460 -0.003 0.000 1.310 233 Y HN 0.874 nan 8.280 nan 0.000 0.460 234 K N 3.789 124.136 120.400 -0.089 0.000 2.615 234 K HA 0.464 4.785 4.320 0.002 0.000 0.249 234 K C -0.374 176.248 176.600 0.036 0.000 0.977 234 K CA -0.437 55.780 56.287 -0.116 0.000 0.833 234 K CB 1.109 33.629 32.500 0.033 0.000 1.208 234 K HN 0.918 nan 8.250 nan 0.000 0.443 235 R N -0.154 120.383 120.500 0.060 0.000 3.794 235 R HA -0.211 4.130 4.340 0.002 0.000 0.485 235 R C 0.675 177.125 176.300 0.249 0.000 0.241 235 R CA 1.696 57.892 56.100 0.161 0.000 1.522 235 R CB -1.959 28.397 30.300 0.093 0.000 0.988 235 R HN 0.870 nan 8.270 nan 0.000 0.570 236 S N 0.488 116.298 115.700 0.184 0.000 2.881 236 S HA 0.100 4.571 4.470 0.002 0.000 0.228 236 S C 0.504 175.157 174.600 0.088 0.000 0.965 236 S CA 0.476 58.765 58.200 0.147 0.000 0.998 236 S CB -0.464 62.803 63.200 0.112 0.000 0.795 236 S HN 0.644 nan 8.310 nan 0.000 0.518 237 S N 0.959 116.681 115.700 0.037 0.000 2.449 237 S HA 0.696 5.167 4.470 0.002 0.000 0.310 237 S C -0.875 173.506 174.600 -0.364 0.000 1.096 237 S CA -0.859 57.207 58.200 -0.223 0.000 1.095 237 S CB 0.833 63.852 63.200 -0.302 0.000 1.007 237 S HN 0.340 nan 8.310 nan 0.000 0.474 238 F N 3.738 123.376 119.950 -0.519 0.000 2.450 238 F HA 0.772 5.300 4.527 0.001 0.000 0.332 238 F C -1.630 173.858 175.800 -0.520 0.000 1.093 238 F CA -1.839 55.986 58.000 -0.291 0.000 1.003 238 F CB 1.021 40.022 39.000 0.001 0.000 1.151 238 F HN 0.664 nan 8.300 nan 0.000 0.474 239 F N 7.415 126.920 119.950 -0.742 0.000 2.579 239 F HA 0.455 4.983 4.527 0.002 0.000 0.325 239 F C -0.491 174.925 175.800 -0.640 0.000 1.162 239 F CA -1.023 56.636 58.000 -0.568 0.000 0.946 239 F CB 1.520 40.372 39.000 -0.246 0.000 1.211 239 F HN 0.335 nan 8.300 nan 0.000 0.447 240 I N 1.015 121.396 120.570 -0.316 0.000 2.412 240 I HA 0.709 4.880 4.170 0.002 0.000 0.296 240 I C -1.244 174.811 176.117 -0.103 0.000 0.987 240 I CA -0.807 60.381 61.300 -0.187 0.000 1.180 240 I CB 1.990 39.873 38.000 -0.196 0.000 1.340 240 I HN 0.538 nan 8.210 nan 0.000 0.455 241 K N 5.901 126.276 120.400 -0.042 0.000 2.464 241 K HA 0.836 5.157 4.320 0.002 0.000 0.253 241 K C -1.167 175.442 176.600 0.016 0.000 0.933 241 K CA -0.904 55.366 56.287 -0.028 0.000 0.801 241 K CB 2.810 35.289 32.500 -0.035 0.000 1.271 241 K HN 0.628 nan 8.250 nan 0.000 0.430 242 I N 0.423 121.010 120.570 0.028 0.000 1.596 242 I HA -0.147 4.024 4.170 0.002 0.000 0.310 242 I C -1.607 174.563 176.117 0.088 0.000 3.201 242 I CA -0.054 61.282 61.300 0.060 0.000 1.060 242 I CB 0.381 38.427 38.000 0.075 0.000 2.589 242 I HN 0.662 nan 8.210 nan 0.000 0.696 243 R N 3.390 123.943 120.500 0.090 0.000 2.980 243 R HA -0.158 4.183 4.340 0.002 0.000 0.178 243 R C -2.180 174.181 176.300 0.102 0.000 1.122 243 R CA 0.677 56.833 56.100 0.093 0.000 1.047 243 R CB -1.005 29.346 30.300 0.086 0.000 2.665 243 R HN 0.462 nan 8.270 nan 0.000 0.315 244 P HA 0.100 nan 4.420 nan 0.000 0.249 244 P C 0.966 178.283 177.300 0.029 0.000 1.229 244 P CA 0.997 64.143 63.100 0.077 0.000 0.788 244 P CB 0.501 32.244 31.700 0.072 0.000 1.072 245 G N -0.274 108.544 108.800 0.031 0.000 4.365 245 G HA2 -0.351 3.610 3.960 0.002 0.000 0.214 245 G HA3 -0.351 3.610 3.960 0.002 0.000 0.214 245 G C 1.159 176.051 174.900 -0.013 0.000 1.450 245 G CA 0.657 45.762 45.100 0.009 0.000 0.937 245 G HN 0.358 nan 8.290 nan 0.000 0.625 246 E N 0.806 120.979 120.200 -0.045 0.000 2.098 246 E HA 0.213 4.564 4.350 0.002 0.000 0.196 246 E C 1.396 177.942 176.600 -0.090 0.000 0.955 246 E CA 0.709 57.072 56.400 -0.061 0.000 0.936 246 E CB -0.358 29.297 29.700 -0.074 0.000 1.054 246 E HN 0.636 nan 8.360 nan 0.000 0.482 247 Q N 2.094 121.783 119.800 -0.184 0.000 2.388 247 Q HA -0.096 4.245 4.340 0.002 0.000 0.302 247 Q C -0.224 175.699 176.000 -0.128 0.000 1.149 247 Q CA 0.383 56.017 55.803 -0.282 0.000 1.014 247 Q CB 0.325 28.603 28.738 -0.766 0.000 1.072 247 Q HN 0.086 nan 8.270 nan 0.000 0.395 248 E N 2.363 122.553 120.200 -0.017 0.000 2.973 248 E HA -0.086 4.265 4.350 0.002 0.000 0.279 248 E C 0.674 177.376 176.600 0.171 0.000 1.473 248 E CA 0.291 56.727 56.400 0.061 0.000 1.251 248 E CB 0.367 30.094 29.700 0.045 0.000 1.063 248 E HN 0.695 nan 8.360 nan 0.000 0.685 249 Q N -1.863 118.023 119.800 0.143 0.000 1.942 249 Q HA -0.306 4.035 4.340 0.002 0.000 0.173 249 Q C -0.003 176.104 176.000 0.179 0.000 2.935 249 Q CA 2.061 57.955 55.803 0.151 0.000 0.188 249 Q CB -1.778 27.073 28.738 0.188 0.000 0.219 249 Q HN 0.579 nan 8.270 nan 0.000 0.363 250 Y N 2.081 122.383 120.300 0.003 0.000 2.987 250 Y HA -0.017 4.534 4.550 0.001 0.000 0.339 250 Y C 0.927 176.831 175.900 0.006 0.000 1.272 250 Y CA 1.359 59.460 58.100 0.002 0.000 1.562 250 Y CB 0.180 38.644 38.460 0.007 0.000 1.253 250 Y HN 0.151 nan 8.280 nan 0.000 0.604 251 E N 1.526 121.796 120.200 0.116 0.000 3.428 251 E HA 0.107 4.458 4.350 0.002 0.000 0.286 251 E C -0.350 176.273 176.600 0.037 0.000 1.204 251 E CA -0.303 56.141 56.400 0.072 0.000 1.015 251 E CB 0.937 30.659 29.700 0.037 0.000 1.370 251 E HN 0.565 nan 8.360 nan 0.000 0.391 252 S N 0.476 116.218 115.700 0.069 0.000 2.564 252 S HA 0.052 4.523 4.470 0.002 0.000 0.263 252 S C 0.225 174.815 174.600 -0.017 0.000 1.378 252 S CA 0.681 58.901 58.200 0.033 0.000 0.996 252 S CB 0.474 63.722 63.200 0.080 0.000 0.881 252 S HN 0.313 nan 8.310 nan 0.000 0.555 253 T N 2.927 117.448 114.554 -0.055 0.000 3.262 253 T HA 0.319 4.670 4.350 0.002 0.000 0.336 253 T C -0.935 173.701 174.700 -0.106 0.000 0.911 253 T CA -0.446 61.595 62.100 -0.097 0.000 1.154 253 T CB -0.068 68.706 68.868 -0.156 0.000 1.007 253 T HN 0.416 nan 8.240 nan 0.000 0.488 254 I N 2.108 122.606 120.570 -0.121 0.000 2.638 254 I HA 0.623 4.794 4.170 0.002 0.000 0.286 254 I C 1.114 177.131 176.117 -0.166 0.000 1.088 254 I CA 0.095 61.280 61.300 -0.192 0.000 1.397 254 I CB 0.757 38.607 38.000 -0.250 0.000 1.414 254 I HN 0.601 nan 8.210 nan 0.000 0.566 255 G N 4.204 112.838 108.800 -0.276 0.000 2.519 255 G HA2 0.791 4.752 3.960 0.002 0.000 0.307 255 G HA3 0.791 4.752 3.960 0.002 0.000 0.307 255 G C -1.430 173.162 174.900 -0.512 0.000 1.266 255 G CA -0.361 44.721 45.100 -0.031 0.000 0.970 255 G HN 0.275 nan 8.290 nan 0.000 0.481 256 F N -0.603 119.372 119.950 0.041 0.000 2.629 256 F HA 0.666 5.194 4.527 0.001 0.000 0.316 256 F C -0.104 175.707 175.800 0.018 0.000 1.081 256 F CA -1.113 56.937 58.000 0.082 0.000 0.954 256 F CB 2.860 41.957 39.000 0.163 0.000 1.337 256 F HN 0.472 nan 8.300 nan 0.000 0.474 257 K N 1.341 121.883 120.400 0.237 0.000 2.535 257 K HA 0.711 5.032 4.320 0.002 0.000 0.253 257 K C -1.957 174.719 176.600 0.125 0.000 0.953 257 K CA -0.357 56.010 56.287 0.134 0.000 0.863 257 K CB 1.100 33.657 32.500 0.095 0.000 1.111 257 K HN 0.449 nan 8.250 nan 0.000 0.431 258 L N 5.090 126.374 121.223 0.102 0.000 2.439 258 L HA 0.453 4.794 4.340 0.002 0.000 0.259 258 L C -1.468 175.428 176.870 0.045 0.000 1.129 258 L CA -2.198 52.679 54.840 0.061 0.000 0.803 258 L CB 0.666 42.746 42.059 0.034 0.000 1.161 258 L HN 0.585 nan 8.230 nan 0.000 0.462 259 P HA -0.126 nan 4.420 nan 0.000 0.216 259 P C -0.264 177.042 177.300 0.009 0.000 1.150 259 P CA 1.236 64.340 63.100 0.008 0.000 0.843 259 P CB 0.224 31.913 31.700 -0.018 0.000 0.787 260 S N -2.931 112.763 115.700 -0.010 0.000 2.705 260 S HA 0.304 4.775 4.470 0.002 0.000 0.280 260 S C 0.574 175.180 174.600 0.010 0.000 1.174 260 S CA -0.615 57.575 58.200 -0.016 0.000 0.823 260 S CB 0.220 63.337 63.200 -0.138 0.000 1.162 260 S HN 0.129 nan 8.310 nan 0.000 0.487 261 Y N -0.027 120.311 120.300 0.063 0.000 2.457 261 Y HA 0.347 4.898 4.550 0.002 0.000 0.292 261 Y C 2.323 178.258 175.900 0.057 0.000 1.125 261 Y CA 0.750 58.916 58.100 0.110 0.000 1.254 261 Y CB -0.337 38.210 38.460 0.145 0.000 1.012 261 Y HN 0.646 nan 8.280 nan 0.000 0.555 262 R N 1.149 121.202 120.500 -0.744 0.000 2.061 262 R HA -0.101 4.240 4.340 0.002 0.000 0.230 262 R C 2.533 178.689 176.300 -0.239 0.000 1.140 262 R CA 1.511 57.272 56.100 -0.564 0.000 0.940 262 R CB -0.658 29.298 30.300 -0.573 0.000 0.839 262 R HN 0.456 nan 8.270 nan 0.000 0.429 263 A N 0.819 123.527 122.820 -0.188 0.000 1.873 263 A HA -0.210 4.111 4.320 0.002 0.000 0.218 263 A C 2.380 179.917 177.584 -0.078 0.000 1.193 263 A CA 2.130 54.102 52.037 -0.109 0.000 0.629 263 A CB -1.045 17.907 19.000 -0.079 0.000 0.826 263 A HN 0.582 nan 8.150 nan 0.000 0.447 264 A N -0.583 122.208 122.820 -0.049 0.000 1.902 264 A HA -0.178 4.143 4.320 0.002 0.000 0.217 264 A C 2.160 179.637 177.584 -0.178 0.000 1.181 264 A CA 2.061 54.084 52.037 -0.024 0.000 0.623 264 A CB -0.478 18.602 19.000 0.133 0.000 0.818 264 A HN 0.569 nan 8.150 nan 0.000 0.443 265 K N -0.081 120.107 120.400 -0.352 0.000 2.147 265 K HA -0.190 4.131 4.320 0.002 0.000 0.205 265 K C 2.112 178.666 176.600 -0.077 0.000 1.049 265 K CA 1.736 57.688 56.287 -0.559 0.000 0.936 265 K CB -0.153 32.158 32.500 -0.315 0.000 0.722 265 K HN 0.481 nan 8.250 nan 0.000 0.446 266 K N 0.608 120.965 120.400 -0.071 0.000 1.985 266 K HA -0.182 4.139 4.320 0.002 0.000 0.210 266 K C 2.136 178.723 176.600 -0.021 0.000 1.047 266 K CA 1.433 57.709 56.287 -0.020 0.000 0.932 266 K CB -0.289 32.187 32.500 -0.039 0.000 0.716 266 K HN 0.105 nan 8.250 nan 0.000 0.439 267 L N 0.613 121.782 121.223 -0.090 0.000 2.042 267 L HA -0.156 4.185 4.340 0.002 0.000 0.210 267 L C 2.075 178.764 176.870 -0.301 0.000 1.076 267 L CA 1.974 56.614 54.840 -0.333 0.000 0.749 267 L CB -0.840 40.884 42.059 -0.560 0.000 0.893 267 L HN 0.529 nan 8.230 nan 0.000 0.432 268 W N 0.700 121.833 121.300 -0.278 0.000 2.342 268 W HA -0.252 4.409 4.660 0.001 0.000 0.297 268 W C 2.607 179.145 176.519 0.032 0.000 1.213 268 W CA 2.337 59.686 57.345 0.007 0.000 1.251 268 W CB -0.191 29.285 29.460 0.025 0.000 1.136 268 W HN 0.123 nan 8.180 nan 0.000 0.526 269 K N -0.234 119.999 120.400 -0.278 0.000 2.001 269 K HA -0.166 4.155 4.320 0.002 0.000 0.208 269 K C 1.886 178.328 176.600 -0.263 0.000 1.048 269 K CA 2.205 58.232 56.287 -0.432 0.000 0.932 269 K CB -0.506 31.927 32.500 -0.111 0.000 0.715 269 K HN 0.069 nan 8.250 nan 0.000 0.437 270 V N 0.815 120.682 119.914 -0.079 0.000 2.255 270 V HA -0.382 3.739 4.120 0.002 0.000 0.247 270 V C 2.478 178.616 176.094 0.073 0.000 1.051 270 V CA 1.896 64.244 62.300 0.080 0.000 1.018 270 V CB -0.774 31.123 31.823 0.123 0.000 0.641 270 V HN 0.494 nan 8.190 nan 0.000 0.445 271 C N -0.125 119.144 119.300 -0.052 0.000 2.393 271 C HA -0.152 4.309 4.460 0.002 0.000 0.276 271 C C 2.809 177.733 174.990 -0.110 0.000 1.215 271 C CA 1.257 60.292 59.018 0.029 0.000 1.743 271 C CB -1.011 26.831 27.740 0.171 0.000 2.044 271 C HN 0.476 nan 8.230 nan 0.000 0.464 272 V N 0.800 120.567 119.914 -0.245 0.000 2.469 272 V HA -0.240 3.881 4.120 0.002 0.000 0.251 272 V C 2.284 178.276 176.094 -0.170 0.000 1.064 272 V CA 2.038 64.182 62.300 -0.259 0.000 1.066 272 V CB -0.803 30.736 31.823 -0.474 0.000 0.667 272 V HN 0.638 nan 8.190 nan 0.000 0.461 273 E N -0.937 119.190 120.200 -0.123 0.000 2.028 273 E HA -0.175 4.176 4.350 0.002 0.000 0.191 273 E C 2.263 178.789 176.600 -0.124 0.000 0.988 273 E CA 1.265 57.645 56.400 -0.032 0.000 0.799 273 E CB -0.250 29.503 29.700 0.089 0.000 0.755 273 E HN 0.692 nan 8.360 nan 0.000 0.447 274 H N 0.021 118.999 119.070 -0.153 0.000 2.290 274 H HA -0.157 4.400 4.556 0.002 0.000 0.298 274 H C 2.351 177.286 175.328 -0.655 0.000 1.087 274 H CA 1.659 57.530 56.048 -0.295 0.000 1.291 274 H CB -0.329 29.374 29.762 -0.098 0.000 1.369 274 H HN 0.316 nan 8.280 nan 0.000 0.492 275 H N 0.749 119.170 119.070 -1.081 0.000 2.492 275 H HA -0.090 4.467 4.556 0.002 0.000 0.296 275 H C 1.122 176.191 175.328 -0.430 0.000 1.095 275 H CA 1.648 57.062 56.048 -1.056 0.000 1.281 275 H CB 0.285 29.662 29.762 -0.642 0.000 1.374 275 H HN 0.266 nan 8.280 nan 0.000 0.545 276 T N -0.338 114.028 114.554 -0.313 0.000 3.040 276 T HA -0.027 4.324 4.350 0.002 0.000 0.252 276 T C 1.408 175.889 174.700 -0.365 0.000 1.064 276 T CA 0.175 62.122 62.100 -0.254 0.000 1.110 276 T CB -0.262 68.524 68.868 -0.135 0.000 0.921 276 T HN 0.224 nan 8.240 nan 0.000 0.480 277 F N 1.273 120.774 119.950 -0.749 0.000 2.615 277 F HA 0.372 4.900 4.527 0.002 0.000 0.297 277 F C -0.365 174.796 175.800 -1.065 0.000 1.124 277 F CA -0.471 56.875 58.000 -1.090 0.000 1.451 277 F CB 0.108 37.897 39.000 -2.019 0.000 1.103 277 F HN -0.009 nan 8.300 nan 0.000 0.569 278 F N 0.375 120.061 119.950 -0.440 0.000 2.507 278 F HA 0.435 4.963 4.527 0.002 0.000 0.325 278 F C 0.579 176.230 175.800 -0.248 0.000 1.116 278 F CA -1.401 56.418 58.000 -0.301 0.000 0.930 278 F CB 0.754 39.696 39.000 -0.097 0.000 1.146 278 F HN -0.399 nan 8.300 nan 0.000 0.447 279 R N 0.000 120.490 120.500 -0.016 0.000 2.786 279 R HA 0.000 4.341 4.340 0.002 0.000 0.208 279 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 279 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 279 R HN 0.000 nan 8.270 nan 0.000 0.535