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 1h1z_1_B DATA FIRST_RESID 5 DATA SEQUENCE AAKIAPSMLS SDFANLAAEA DRMVRLGADW LHMDIMDGHF VPNLTIGAPV DATA SEQUENCE IQSLRKHTKA YLDCHLMVTN PSDYVEPLAK AGASGFTFHI EVSRDNWQEL DATA SEQUENCE IQSIKAKGMR PGVSLRPGTP VEEVFPLVEA ENPVELVLVM TVEPGFGGQK DATA SEQUENCE FMPEMMEKVR ALRKKYPSLD IEVDGGLGPS TIDVAASAGA NCIVAGSSIF DATA SEQUENCE GAAEPGEVIS ALRKSVEGSQ 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.512 177.584 -0.120 0.000 1.274 5 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 5 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 6 A N 1.810 124.550 122.820 -0.133 0.000 2.340 6 A HA 0.743 5.105 4.320 0.071 0.000 0.268 6 A C -0.217 177.200 177.584 -0.278 0.000 1.100 6 A CA -0.157 51.773 52.037 -0.178 0.000 0.803 6 A CB 0.360 19.277 19.000 -0.139 0.000 1.043 6 A HN 0.590 nan 8.150 nan 0.000 0.488 7 K N 2.389 122.563 120.400 -0.376 0.000 2.615 7 K HA 0.344 4.706 4.320 0.071 0.000 0.249 7 K C -1.594 174.717 176.600 -0.483 0.000 0.977 7 K CA -0.363 55.556 56.287 -0.613 0.000 0.833 7 K CB 1.638 33.441 32.500 -1.161 0.000 1.208 7 K HN 0.512 nan 8.250 nan 0.000 0.443 8 I N 2.422 122.773 120.570 -0.364 0.000 2.337 8 I HA 0.316 4.529 4.170 0.071 0.000 0.285 8 I C 0.069 176.095 176.117 -0.153 0.000 1.041 8 I CA -0.794 60.373 61.300 -0.221 0.000 1.199 8 I CB 0.818 38.725 38.000 -0.156 0.000 1.370 8 I HN 0.496 nan 8.210 nan 0.000 0.470 9 A N 9.203 131.973 122.820 -0.083 0.000 2.256 9 A HA 0.759 5.121 4.320 0.071 0.000 0.317 9 A C -2.551 175.101 177.584 0.115 0.000 1.318 9 A CA -1.417 50.687 52.037 0.111 0.000 0.894 9 A CB 0.481 19.685 19.000 0.339 0.000 1.165 9 A HN 0.335 nan 8.150 nan 0.000 0.525 10 P HA 0.109 nan 4.420 nan 0.000 0.272 10 P C -0.000 177.456 177.300 0.260 0.000 1.223 10 P CA 0.058 63.206 63.100 0.080 0.000 0.784 10 P CB 0.923 32.589 31.700 -0.057 0.000 0.923 11 S N 2.719 118.602 115.700 0.306 0.000 2.415 11 S HA 0.174 4.687 4.470 0.071 0.000 0.313 11 S C 1.335 176.144 174.600 0.349 0.000 1.067 11 S CA -0.487 57.922 58.200 0.348 0.000 1.099 11 S CB -0.526 62.842 63.200 0.281 0.000 0.991 11 S HN 0.214 nan 8.310 nan 0.000 0.491 12 M N 4.176 123.923 119.600 0.245 0.000 2.521 12 M HA -0.085 4.437 4.480 0.071 0.000 0.260 12 M C 1.568 177.650 176.300 -0.364 0.000 1.068 12 M CA 0.721 56.008 55.300 -0.021 0.000 1.060 12 M CB -1.394 31.220 32.600 0.024 0.000 1.398 12 M HN 0.669 nan 8.290 nan 0.000 0.473 13 L N -0.255 120.896 121.223 -0.121 0.000 2.275 13 L HA -0.038 4.344 4.340 0.071 0.000 0.215 13 L C 1.623 178.340 176.870 -0.255 0.000 1.119 13 L CA 1.563 56.329 54.840 -0.122 0.000 0.790 13 L CB -0.474 41.650 42.059 0.109 0.000 0.919 13 L HN 0.116 nan 8.230 nan 0.000 0.443 14 S N -1.016 114.533 115.700 -0.251 0.000 2.597 14 S HA 0.195 4.707 4.470 0.071 0.000 0.224 14 S C 0.713 174.902 174.600 -0.684 0.000 0.955 14 S CA 0.243 58.300 58.200 -0.237 0.000 0.933 14 S CB -0.317 62.937 63.200 0.090 0.000 0.788 14 S HN 0.663 nan 8.310 nan 0.000 0.488 15 S N 0.883 115.909 115.700 -1.122 0.000 2.745 15 S HA 0.400 4.913 4.470 0.071 0.000 0.292 15 S C -0.522 173.643 174.600 -0.725 0.000 1.133 15 S CA -0.796 56.622 58.200 -1.305 0.000 0.998 15 S CB 0.733 63.043 63.200 -1.483 0.000 1.087 15 S HN 0.129 nan 8.310 nan 0.000 0.551 16 D N 0.294 120.418 120.400 -0.460 0.000 2.398 16 D HA 0.120 4.803 4.640 0.071 0.000 0.250 16 D C 0.310 176.515 176.300 -0.158 0.000 1.287 16 D CA -0.252 53.617 54.000 -0.218 0.000 0.992 16 D CB -0.715 40.018 40.800 -0.111 0.000 1.071 16 D HN 0.548 nan 8.370 nan 0.000 0.514 17 F N 2.092 121.979 119.950 -0.104 0.000 2.250 17 F HA -0.243 4.329 4.527 0.075 0.000 0.301 17 F C 2.468 178.234 175.800 -0.057 0.000 1.077 17 F CA 0.919 58.873 58.000 -0.077 0.000 1.348 17 F CB 0.207 39.172 39.000 -0.059 0.000 1.040 17 F HN 0.506 nan 8.300 nan 0.000 0.509 18 A N -0.829 122.075 122.820 0.140 0.000 2.121 18 A HA -0.130 4.232 4.320 0.071 0.000 0.218 18 A C 1.222 178.827 177.584 0.036 0.000 1.154 18 A CA 1.281 53.360 52.037 0.070 0.000 0.679 18 A CB -0.339 18.687 19.000 0.043 0.000 0.795 18 A HN 0.343 nan 8.150 nan 0.000 0.458 19 N N -0.300 118.413 118.700 0.021 0.000 2.553 19 N HA 0.274 5.057 4.740 0.071 0.000 0.298 19 N C 0.704 176.203 175.510 -0.018 0.000 1.596 19 N CA -0.105 52.941 53.050 -0.007 0.000 0.910 19 N CB 0.590 39.072 38.487 -0.009 0.000 1.336 19 N HN 0.329 nan 8.380 nan 0.000 0.497 20 L N 0.680 121.906 121.223 0.004 0.000 1.978 20 L HA -0.282 4.100 4.340 0.071 0.000 0.218 20 L C 2.543 179.402 176.870 -0.019 0.000 1.075 20 L CA 1.946 56.790 54.840 0.006 0.000 0.767 20 L CB -0.474 41.624 42.059 0.065 0.000 0.890 20 L HN 0.239 nan 8.230 nan 0.000 0.434 21 A N -0.250 122.516 122.820 -0.089 0.000 1.896 21 A HA -0.325 4.038 4.320 0.071 0.000 0.220 21 A C 2.459 180.029 177.584 -0.022 0.000 1.206 21 A CA 2.545 54.507 52.037 -0.125 0.000 0.647 21 A CB -1.021 17.760 19.000 -0.364 0.000 0.828 21 A HN 0.513 nan 8.150 nan 0.000 0.455 22 A N -0.683 122.126 122.820 -0.019 0.000 1.829 22 A HA -0.213 4.149 4.320 0.071 0.000 0.216 22 A C 1.908 179.518 177.584 0.044 0.000 1.207 22 A CA 1.867 53.914 52.037 0.017 0.000 0.622 22 A CB -0.804 18.203 19.000 0.011 0.000 0.846 22 A HN 0.512 nan 8.150 nan 0.000 0.447 23 E N -0.227 119.998 120.200 0.042 0.000 2.086 23 E HA -0.305 4.088 4.350 0.071 0.000 0.205 23 E C 2.340 179.023 176.600 0.139 0.000 1.027 23 E CA 1.596 58.054 56.400 0.096 0.000 0.830 23 E CB -0.820 28.894 29.700 0.023 0.000 0.751 23 E HN 0.600 nan 8.360 nan 0.000 0.456 24 A N 1.381 124.264 122.820 0.104 0.000 1.883 24 A HA -0.260 4.103 4.320 0.071 0.000 0.217 24 A C 2.039 179.688 177.584 0.108 0.000 1.186 24 A CA 2.204 54.313 52.037 0.121 0.000 0.624 24 A CB -0.777 18.283 19.000 0.100 0.000 0.822 24 A HN 0.343 nan 8.150 nan 0.000 0.444 25 D N -0.991 119.463 120.400 0.089 0.000 2.178 25 D HA -0.196 4.486 4.640 0.071 0.000 0.201 25 D C 2.068 178.411 176.300 0.072 0.000 0.980 25 D CA 1.419 55.467 54.000 0.081 0.000 0.842 25 D CB -0.115 40.730 40.800 0.074 0.000 0.948 25 D HN 0.491 nan 8.370 nan 0.000 0.472 26 R N -0.705 119.840 120.500 0.075 0.000 2.115 26 R HA -0.060 4.322 4.340 0.071 0.000 0.226 26 R C 1.836 178.166 176.300 0.050 0.000 1.100 26 R CA 0.919 57.057 56.100 0.064 0.000 0.980 26 R CB -0.028 30.317 30.300 0.076 0.000 0.875 26 R HN 0.193 nan 8.270 nan 0.000 0.445 27 M N 0.074 119.713 119.600 0.065 0.000 2.200 27 M HA -0.072 4.451 4.480 0.071 0.000 0.265 27 M C 2.179 178.496 176.300 0.028 0.000 1.066 27 M CA 1.003 56.319 55.300 0.026 0.000 1.127 27 M CB -0.379 32.252 32.600 0.052 0.000 1.379 27 M HN 0.066 nan 8.290 nan 0.000 0.420 28 V N -0.166 119.782 119.914 0.057 0.000 2.295 28 V HA -0.267 3.896 4.120 0.071 0.000 0.246 28 V C 2.500 178.614 176.094 0.035 0.000 1.049 28 V CA 1.812 64.147 62.300 0.057 0.000 1.024 28 V CB -0.770 31.097 31.823 0.075 0.000 0.648 28 V HN 0.375 nan 8.190 nan 0.000 0.447 29 R N -0.167 120.354 120.500 0.034 0.000 2.113 29 R HA -0.172 4.210 4.340 0.071 0.000 0.244 29 R C 2.064 178.368 176.300 0.008 0.000 1.142 29 R CA 1.827 57.941 56.100 0.023 0.000 0.953 29 R CB -0.413 29.902 30.300 0.026 0.000 0.860 29 R HN 0.465 nan 8.270 nan 0.000 0.438 30 L N -1.644 119.578 121.223 -0.002 0.000 2.552 30 L HA 0.161 4.544 4.340 0.071 0.000 0.227 30 L C 1.203 178.056 176.870 -0.029 0.000 1.146 30 L CA 0.659 55.486 54.840 -0.021 0.000 0.858 30 L CB 0.329 42.364 42.059 -0.041 0.000 0.969 30 L HN 0.675 nan 8.230 nan 0.000 0.451 31 G N -0.786 108.004 108.800 -0.017 0.000 2.227 31 G HA2 -0.155 3.848 3.960 0.071 0.000 0.168 31 G HA3 -0.155 3.848 3.960 0.071 0.000 0.168 31 G C 0.390 175.276 174.900 -0.023 0.000 1.006 31 G CA -0.260 44.827 45.100 -0.023 0.000 0.684 31 G HN 0.357 nan 8.290 nan 0.000 0.489 32 A N 0.714 123.530 122.820 -0.008 0.000 2.566 32 A HA 0.445 4.808 4.320 0.071 0.000 0.245 32 A C 1.245 178.858 177.584 0.048 0.000 1.056 32 A CA 1.195 53.241 52.037 0.014 0.000 0.757 32 A CB 0.211 19.243 19.000 0.054 0.000 0.979 32 A HN 0.253 nan 8.150 nan 0.000 0.508 33 D N 1.364 121.766 120.400 0.003 0.000 2.149 33 D HA 0.010 4.693 4.640 0.071 0.000 0.206 33 D C 0.055 176.545 176.300 0.317 0.000 0.967 33 D CA 1.207 55.212 54.000 0.007 0.000 0.848 33 D CB 0.145 40.766 40.800 -0.300 0.000 0.998 33 D HN 0.687 nan 8.370 nan 0.000 0.474 34 W N 0.150 121.486 121.300 0.060 0.000 3.017 34 W HA 0.551 5.227 4.660 0.027 0.000 0.341 34 W C -0.672 175.952 176.519 0.175 0.000 1.180 34 W CA -0.891 56.556 57.345 0.170 0.000 1.097 34 W CB 0.226 29.805 29.460 0.199 0.000 1.468 34 W HN -0.342 nan 8.180 nan 0.000 0.584 35 L N 1.788 123.291 121.223 0.466 0.000 2.342 35 L HA 0.245 4.628 4.340 0.071 0.000 0.276 35 L C -0.604 176.463 176.870 0.328 0.000 0.997 35 L CA -0.863 54.172 54.840 0.324 0.000 0.838 35 L CB 1.199 43.393 42.059 0.227 0.000 1.224 35 L HN 0.330 nan 8.230 nan 0.000 0.416 36 H N 5.037 124.258 119.070 0.251 0.000 2.800 36 H HA 0.347 4.941 4.556 0.063 0.000 0.291 36 H C -0.542 174.893 175.328 0.177 0.000 1.076 36 H CA -0.096 56.087 56.048 0.226 0.000 1.452 36 H CB 0.636 30.534 29.762 0.228 0.000 1.461 36 H HN 0.313 nan 8.280 nan 0.000 0.488 37 M N 4.473 123.970 119.600 -0.171 0.000 2.066 37 M HA 0.198 4.721 4.480 0.071 0.000 0.340 37 M C -0.722 175.472 176.300 -0.177 0.000 1.053 37 M CA -0.626 54.622 55.300 -0.086 0.000 0.983 37 M CB 1.142 33.710 32.600 -0.053 0.000 1.520 37 M HN 0.568 nan 8.290 nan 0.000 0.428 38 D N 4.650 125.022 120.400 -0.047 0.000 2.359 38 D HA 0.422 5.105 4.640 0.071 0.000 0.230 38 D C -0.191 176.051 176.300 -0.098 0.000 1.118 38 D CA -0.050 53.896 54.000 -0.089 0.000 0.844 38 D CB 1.504 42.308 40.800 0.006 0.000 1.059 38 D HN 0.517 nan 8.370 nan 0.000 0.493 39 I N 3.337 123.801 120.570 -0.178 0.000 2.306 39 I HA 0.246 4.459 4.170 0.071 0.000 0.288 39 I C 0.179 176.176 176.117 -0.200 0.000 1.036 39 I CA -0.195 61.001 61.300 -0.174 0.000 1.221 39 I CB 0.444 38.309 38.000 -0.224 0.000 1.385 39 I HN 0.086 nan 8.210 nan 0.000 0.472 40 M N 5.244 124.764 119.600 -0.135 0.000 2.321 40 M HA 0.255 4.778 4.480 0.071 0.000 0.315 40 M C -0.161 176.111 176.300 -0.047 0.000 1.052 40 M CA -0.692 54.548 55.300 -0.101 0.000 0.936 40 M CB 1.959 34.494 32.600 -0.107 0.000 1.639 40 M HN 0.454 nan 8.290 nan 0.000 0.433 41 D N 0.281 120.682 120.400 0.001 0.000 2.342 41 D HA 0.212 4.894 4.640 0.071 0.000 0.221 41 D C 1.244 177.650 176.300 0.176 0.000 1.101 41 D CA 0.414 54.462 54.000 0.080 0.000 0.837 41 D CB 0.104 40.958 40.800 0.091 0.000 0.938 41 D HN 0.931 nan 8.370 nan 0.000 0.508 42 G N 0.181 109.040 108.800 0.098 0.000 2.257 42 G HA2 -0.421 3.581 3.960 0.071 0.000 0.267 42 G HA3 -0.421 3.581 3.960 0.071 0.000 0.267 42 G C 1.002 175.925 174.900 0.039 0.000 0.984 42 G CA 0.818 45.956 45.100 0.062 0.000 0.626 42 G HN 0.524 nan 8.290 nan 0.000 0.540 43 H N -1.947 117.147 119.070 0.039 0.000 2.516 43 H HA 0.391 4.989 4.556 0.070 0.000 0.284 43 H C 1.836 177.219 175.328 0.091 0.000 0.999 43 H CA 1.013 57.095 56.048 0.058 0.000 1.303 43 H CB -0.156 29.651 29.762 0.075 0.000 1.452 43 H HN 0.370 nan 8.280 nan 0.000 0.530 44 F N 1.264 121.248 119.950 0.058 0.000 2.416 44 F HA 0.175 4.744 4.527 0.070 0.000 0.296 44 F C 0.282 176.036 175.800 -0.077 0.000 1.099 44 F CA 0.120 58.107 58.000 -0.022 0.000 1.427 44 F CB 0.596 39.560 39.000 -0.060 0.000 1.079 44 F HN -0.095 nan 8.300 nan 0.000 0.536 45 V N -1.960 117.880 119.914 -0.123 0.000 2.851 45 V HA 0.433 4.596 4.120 0.071 0.000 0.307 45 V C -2.667 173.329 176.094 -0.163 0.000 1.129 45 V CA -1.977 60.175 62.300 -0.245 0.000 0.932 45 V CB 1.432 33.085 31.823 -0.284 0.000 1.024 45 V HN -0.048 nan 8.190 nan 0.000 0.426 46 P HA 0.077 nan 4.420 nan 0.000 0.233 46 P C -0.300 176.956 177.300 -0.072 0.000 1.576 46 P CA 0.893 63.958 63.100 -0.058 0.000 0.962 46 P CB -0.522 31.203 31.700 0.041 0.000 1.859 47 N N 0.455 119.076 118.700 -0.131 0.000 2.928 47 N HA 0.283 5.065 4.740 0.071 0.000 0.247 47 N C -1.987 173.476 175.510 -0.079 0.000 1.141 47 N CA -0.596 52.374 53.050 -0.134 0.000 0.977 47 N CB 1.409 39.624 38.487 -0.452 0.000 1.663 47 N HN 0.037 nan 8.380 nan 0.000 0.509 48 L N 3.269 124.476 121.223 -0.027 0.000 2.372 48 L HA 0.479 4.862 4.340 0.071 0.000 0.274 48 L C 0.982 177.831 176.870 -0.034 0.000 0.988 48 L CA -0.131 54.699 54.840 -0.017 0.000 0.833 48 L CB 1.628 43.695 42.059 0.014 0.000 1.236 48 L HN 0.912 nan 8.230 nan 0.000 0.410 49 T N 2.638 117.158 114.554 -0.056 0.000 3.610 49 T HA 0.402 4.795 4.350 0.071 0.000 0.209 49 T C 0.468 175.071 174.700 -0.161 0.000 0.889 49 T CA 0.169 62.220 62.100 -0.081 0.000 1.469 49 T CB 0.076 68.930 68.868 -0.022 0.000 1.557 49 T HN 0.512 nan 8.240 nan 0.000 0.431 50 I N -0.956 119.538 120.570 -0.126 0.000 2.894 50 I HA 0.881 5.093 4.170 0.071 0.000 0.302 50 I C -0.134 175.948 176.117 -0.059 0.000 1.188 50 I CA -1.492 59.727 61.300 -0.136 0.000 1.014 50 I CB 2.040 39.939 38.000 -0.169 0.000 1.242 50 I HN 0.562 nan 8.210 nan 0.000 0.430 51 G N 1.447 110.231 108.800 -0.026 0.000 3.209 51 G HA2 0.619 4.622 3.960 0.071 0.000 0.236 51 G HA3 0.619 4.622 3.960 0.071 0.000 0.236 51 G C 0.573 175.502 174.900 0.048 0.000 1.329 51 G CA -0.292 44.834 45.100 0.043 0.000 1.015 51 G HN 0.961 nan 8.290 nan 0.000 0.571 52 A N 0.394 123.271 122.820 0.095 0.000 1.849 52 A HA 0.012 4.374 4.320 0.071 0.000 0.217 52 A C 0.522 178.127 177.584 0.034 0.000 1.202 52 A CA 2.782 54.861 52.037 0.070 0.000 0.629 52 A CB -1.643 17.401 19.000 0.073 0.000 0.834 52 A HN 0.437 nan 8.150 nan 0.000 0.447 53 P HA -0.248 nan 4.420 nan 0.000 0.221 53 P C 1.681 178.988 177.300 0.012 0.000 1.160 53 P CA 2.398 65.504 63.100 0.010 0.000 0.933 53 P CB -0.308 31.391 31.700 -0.001 0.000 0.793 54 V N -0.262 119.652 119.914 0.001 0.000 2.215 54 V HA -0.295 3.868 4.120 0.071 0.000 0.249 54 V C 2.417 178.527 176.094 0.027 0.000 1.054 54 V CA 2.097 64.399 62.300 0.003 0.000 1.012 54 V CB -1.449 30.362 31.823 -0.021 0.000 0.639 54 V HN 0.037 nan 8.190 nan 0.000 0.448 55 I N -0.134 120.452 120.570 0.027 0.000 2.147 55 I HA -0.409 3.803 4.170 0.071 0.000 0.245 55 I C 2.594 178.732 176.117 0.035 0.000 1.059 55 I CA 2.454 63.772 61.300 0.030 0.000 1.320 55 I CB -1.281 36.730 38.000 0.018 0.000 1.021 55 I HN 0.578 nan 8.210 nan 0.000 0.415 56 Q N 0.589 120.409 119.800 0.033 0.000 2.002 56 Q HA -0.198 4.184 4.340 0.071 0.000 0.204 56 Q C 2.363 178.396 176.000 0.054 0.000 0.988 56 Q CA 2.725 58.549 55.803 0.035 0.000 0.843 56 Q CB 0.042 28.795 28.738 0.026 0.000 0.908 56 Q HN 0.466 nan 8.270 nan 0.000 0.420 57 S N 0.929 116.665 115.700 0.061 0.000 2.387 57 S HA -0.183 4.330 4.470 0.071 0.000 0.230 57 S C 1.740 176.437 174.600 0.161 0.000 1.035 57 S CA 1.237 59.497 58.200 0.099 0.000 1.014 57 S CB -0.365 62.879 63.200 0.074 0.000 0.836 57 S HN 0.413 nan 8.310 nan 0.000 0.466 58 L N 1.836 123.124 121.223 0.109 0.000 2.217 58 L HA 0.132 4.514 4.340 0.071 0.000 0.211 58 L C 2.099 179.052 176.870 0.139 0.000 1.107 58 L CA 1.477 56.388 54.840 0.117 0.000 0.783 58 L CB -0.520 41.585 42.059 0.077 0.000 0.919 58 L HN 0.046 nan 8.230 nan 0.000 0.442 59 R N 0.400 120.957 120.500 0.095 0.000 2.148 59 R HA -0.078 4.304 4.340 0.071 0.000 0.227 59 R C 1.837 178.176 176.300 0.065 0.000 1.103 59 R CA 1.406 57.546 56.100 0.066 0.000 0.983 59 R CB -0.395 29.924 30.300 0.032 0.000 0.874 59 R HN 0.380 nan 8.270 nan 0.000 0.451 60 K N -0.761 119.686 120.400 0.079 0.000 2.525 60 K HA -0.024 4.339 4.320 0.071 0.000 0.192 60 K C 0.751 177.264 176.600 -0.144 0.000 1.029 60 K CA 0.718 56.993 56.287 -0.019 0.000 1.029 60 K CB 0.078 32.557 32.500 -0.034 0.000 0.814 60 K HN 0.437 nan 8.250 nan 0.000 0.503 61 H N -1.745 117.341 119.070 0.027 0.000 3.205 61 H HA 0.120 4.716 4.556 0.066 0.000 0.252 61 H C 0.127 175.477 175.328 0.037 0.000 1.015 61 H CA 0.327 56.394 56.048 0.032 0.000 1.192 61 H CB 1.573 31.357 29.762 0.036 0.000 1.474 61 H HN -0.080 nan 8.280 nan 0.000 0.484 62 T N -0.006 114.636 114.554 0.146 0.000 2.894 62 T HA 0.251 4.643 4.350 0.071 0.000 0.309 62 T C 0.059 174.805 174.700 0.077 0.000 1.208 62 T CA -0.595 61.568 62.100 0.106 0.000 1.016 62 T CB 2.165 71.101 68.868 0.114 0.000 1.192 62 T HN 0.057 nan 8.240 nan 0.000 0.491 63 K N 1.463 121.907 120.400 0.072 0.000 2.374 63 K HA 0.469 4.831 4.320 0.071 0.000 0.196 63 K C 0.960 177.611 176.600 0.085 0.000 1.023 63 K CA -0.256 56.069 56.287 0.064 0.000 1.103 63 K CB 0.406 32.940 32.500 0.057 0.000 0.848 63 K HN 0.642 nan 8.250 nan 0.000 0.528 64 A N 1.006 123.890 122.820 0.106 0.000 2.521 64 A HA -0.089 4.273 4.320 0.071 0.000 0.237 64 A C -0.510 177.168 177.584 0.157 0.000 1.087 64 A CA 0.051 52.181 52.037 0.154 0.000 0.777 64 A CB -0.126 18.972 19.000 0.164 0.000 1.035 64 A HN 0.364 nan 8.150 nan 0.000 0.510 65 Y N 0.523 120.861 120.300 0.063 0.000 2.402 65 Y HA 0.432 5.016 4.550 0.056 0.000 0.333 65 Y C -0.201 175.655 175.900 -0.073 0.000 1.076 65 Y CA 0.032 58.086 58.100 -0.076 0.000 1.299 65 Y CB 0.394 38.706 38.460 -0.247 0.000 1.197 65 Y HN 0.434 nan 8.280 nan 0.000 0.517 66 L N 6.863 127.870 121.223 -0.360 0.000 2.283 66 L HA 0.207 4.590 4.340 0.071 0.000 0.281 66 L C -0.682 175.981 176.870 -0.345 0.000 1.033 66 L CA -0.646 54.073 54.840 -0.201 0.000 0.848 66 L CB 0.718 42.692 42.059 -0.143 0.000 1.226 66 L HN 0.641 nan 8.230 nan 0.000 0.429 67 D N 2.580 122.926 120.400 -0.090 0.000 2.374 67 D HA 0.137 4.820 4.640 0.071 0.000 0.240 67 D C -0.536 175.684 176.300 -0.134 0.000 1.229 67 D CA -0.129 53.848 54.000 -0.038 0.000 0.895 67 D CB 0.450 41.454 40.800 0.339 0.000 1.046 67 D HN 0.379 nan 8.370 nan 0.000 0.498 68 C N 4.778 123.971 119.300 -0.178 0.000 2.281 68 C HA 0.226 4.728 4.460 0.071 0.000 0.336 68 C C 0.339 175.205 174.990 -0.208 0.000 1.217 68 C CA -0.777 58.110 59.018 -0.218 0.000 1.730 68 C CB -0.691 26.917 27.740 -0.220 0.000 2.338 68 C HN 0.606 nan 8.230 nan 0.000 0.521 69 H N 4.462 123.322 119.070 -0.349 0.000 2.741 69 H HA 0.245 4.843 4.556 0.069 0.000 0.282 69 H C -0.455 174.743 175.328 -0.217 0.000 1.122 69 H CA -0.884 55.032 56.048 -0.221 0.000 1.293 69 H CB 0.419 30.116 29.762 -0.109 0.000 1.415 69 H HN 0.536 nan 8.280 nan 0.000 0.472 70 L N 7.366 128.518 121.223 -0.117 0.000 2.404 70 L HA 0.109 4.491 4.340 0.071 0.000 0.277 70 L C 0.191 176.979 176.870 -0.137 0.000 1.184 70 L CA 0.384 55.057 54.840 -0.279 0.000 1.013 70 L CB -0.080 41.689 42.059 -0.484 0.000 1.318 70 L HN 0.833 nan 8.230 nan 0.000 0.435 71 M N 4.020 123.508 119.600 -0.187 0.000 3.561 71 M HA 0.206 4.728 4.480 0.071 0.000 0.230 71 M C 0.002 176.242 176.300 -0.101 0.000 1.387 71 M CA -0.163 55.116 55.300 -0.035 0.000 1.570 71 M CB 0.236 32.837 32.600 0.002 0.000 1.057 71 M HN 0.350 nan 8.290 nan 0.000 0.607 72 V N -2.398 117.325 119.914 -0.319 0.000 3.164 72 V HA 0.661 4.824 4.120 0.071 0.000 0.313 72 V C 0.678 176.595 176.094 -0.294 0.000 1.188 72 V CA -0.306 61.841 62.300 -0.255 0.000 1.058 72 V CB 1.506 33.043 31.823 -0.476 0.000 1.110 72 V HN 0.544 nan 8.190 nan 0.000 0.453 73 T N -1.504 113.003 114.554 -0.079 0.000 3.021 73 T HA 0.074 4.466 4.350 0.071 0.000 0.245 73 T C 0.746 175.446 174.700 -0.001 0.000 1.028 73 T CA 0.838 62.915 62.100 -0.039 0.000 1.139 73 T CB -0.501 68.417 68.868 0.085 0.000 0.884 73 T HN 0.967 nan 8.240 nan 0.000 0.457 74 N N 2.701 121.448 118.700 0.078 0.000 3.234 74 N HA 0.226 5.009 4.740 0.071 0.000 0.272 74 N C -1.974 173.686 175.510 0.250 0.000 1.254 74 N CA -1.940 51.185 53.050 0.125 0.000 1.087 74 N CB 1.197 39.750 38.487 0.109 0.000 1.356 74 N HN 0.280 nan 8.380 nan 0.000 0.511 75 P HA -0.118 nan 4.420 nan 0.000 0.215 75 P C 1.134 178.627 177.300 0.322 0.000 1.157 75 P CA 1.047 64.302 63.100 0.259 0.000 0.863 75 P CB 0.219 32.023 31.700 0.174 0.000 0.787 76 S N 0.432 116.207 115.700 0.125 0.000 2.407 76 S HA -0.157 4.355 4.470 0.071 0.000 0.235 76 S C 1.413 176.041 174.600 0.048 0.000 1.036 76 S CA 1.607 59.821 58.200 0.023 0.000 1.013 76 S CB -1.013 62.164 63.200 -0.038 0.000 0.820 76 S HN 0.295 nan 8.310 nan 0.000 0.476 77 D N -0.484 119.969 120.400 0.089 0.000 2.363 77 D HA 0.028 4.711 4.640 0.071 0.000 0.226 77 D C 0.592 176.816 176.300 -0.126 0.000 1.020 77 D CA 0.640 54.616 54.000 -0.040 0.000 0.892 77 D CB 0.024 40.757 40.800 -0.112 0.000 0.900 77 D HN 0.503 nan 8.370 nan 0.000 0.531 78 Y N -0.482 119.875 120.300 0.095 0.000 2.462 78 Y HA 0.029 4.622 4.550 0.071 0.000 0.253 78 Y C 2.254 178.289 175.900 0.225 0.000 1.095 78 Y CA -0.123 58.069 58.100 0.153 0.000 1.283 78 Y CB 0.086 38.653 38.460 0.177 0.000 1.138 78 Y HN -0.204 nan 8.280 nan 0.000 0.522 79 V N 0.083 120.139 119.914 0.237 0.000 2.282 79 V HA -0.287 3.875 4.120 0.071 0.000 0.249 79 V C 2.435 178.515 176.094 -0.023 0.000 1.057 79 V CA 2.227 64.479 62.300 -0.079 0.000 1.032 79 V CB -0.333 31.282 31.823 -0.348 0.000 0.645 79 V HN 0.327 nan 8.190 nan 0.000 0.447 80 E N 0.116 120.299 120.200 -0.028 0.000 2.017 80 E HA -0.168 4.225 4.350 0.071 0.000 0.193 80 E C 0.410 177.009 176.600 -0.001 0.000 0.997 80 E CA 2.139 58.520 56.400 -0.033 0.000 0.804 80 E CB -1.412 28.258 29.700 -0.050 0.000 0.757 80 E HN 0.445 nan 8.360 nan 0.000 0.448 81 P HA -0.116 nan 4.420 nan 0.000 0.215 81 P C 1.742 179.078 177.300 0.061 0.000 1.157 81 P CA 1.109 64.220 63.100 0.018 0.000 0.868 81 P CB -0.127 31.567 31.700 -0.010 0.000 0.788 82 L N -1.242 120.060 121.223 0.133 0.000 2.083 82 L HA -0.192 4.190 4.340 0.071 0.000 0.209 82 L C 2.420 179.345 176.870 0.091 0.000 1.083 82 L CA 1.561 56.488 54.840 0.145 0.000 0.752 82 L CB -1.167 41.055 42.059 0.273 0.000 0.899 82 L HN -0.019 nan 8.230 nan 0.000 0.433 83 A N 0.383 123.246 122.820 0.071 0.000 1.865 83 A HA -0.251 4.112 4.320 0.071 0.000 0.217 83 A C 2.334 179.923 177.584 0.008 0.000 1.191 83 A CA 1.874 53.925 52.037 0.022 0.000 0.623 83 A CB -0.419 18.573 19.000 -0.012 0.000 0.826 83 A HN 0.300 nan 8.150 nan 0.000 0.444 84 K N -0.503 119.901 120.400 0.007 0.000 2.063 84 K HA -0.097 4.265 4.320 0.071 0.000 0.208 84 K C 2.286 178.890 176.600 0.006 0.000 1.048 84 K CA 1.134 57.422 56.287 0.001 0.000 0.928 84 K CB -0.362 32.137 32.500 -0.003 0.000 0.713 84 K HN 0.457 nan 8.250 nan 0.000 0.442 85 A N 0.352 123.181 122.820 0.016 0.000 1.978 85 A HA -0.073 4.290 4.320 0.071 0.000 0.220 85 A C 1.573 179.163 177.584 0.009 0.000 1.170 85 A CA 1.839 53.886 52.037 0.018 0.000 0.636 85 A CB -0.510 18.508 19.000 0.029 0.000 0.810 85 A HN 0.502 nan 8.150 nan 0.000 0.448 86 G N -2.901 105.899 108.800 0.000 0.000 2.145 86 G HA2 0.268 4.271 3.960 0.071 0.000 0.145 86 G HA3 0.268 4.271 3.960 0.071 0.000 0.145 86 G C 0.242 175.111 174.900 -0.051 0.000 1.017 86 G CA 0.137 45.225 45.100 -0.020 0.000 0.682 86 G HN 1.504 nan 8.290 nan 0.000 0.504 87 A N 0.120 122.914 122.820 -0.042 0.000 2.498 87 A HA 0.712 5.075 4.320 0.071 0.000 0.239 87 A C 1.479 178.953 177.584 -0.183 0.000 1.068 87 A CA 1.289 53.269 52.037 -0.095 0.000 0.766 87 A CB 0.533 19.520 19.000 -0.021 0.000 1.003 87 A HN 0.878 nan 8.150 nan 0.000 0.497 88 S N 0.895 116.357 115.700 -0.396 0.000 2.427 88 S HA 0.250 4.763 4.470 0.071 0.000 0.224 88 S C 1.014 175.254 174.600 -0.601 0.000 1.047 88 S CA 0.826 58.641 58.200 -0.643 0.000 0.953 88 S CB 0.155 62.560 63.200 -1.325 0.000 0.824 88 S HN 1.181 nan 8.310 nan 0.000 0.502 89 G N 0.499 108.955 108.800 -0.574 0.000 2.590 89 G HA2 0.619 4.621 3.960 0.071 0.000 0.310 89 G HA3 0.619 4.621 3.960 0.071 0.000 0.310 89 G C -1.643 173.242 174.900 -0.024 0.000 1.347 89 G CA -0.517 44.450 45.100 -0.221 0.000 0.963 89 G HN 0.243 nan 8.290 nan 0.000 0.494 90 F N 2.484 122.407 119.950 -0.044 0.000 2.402 90 F HA 0.591 5.160 4.527 0.070 0.000 0.355 90 F C -0.076 175.777 175.800 0.089 0.000 1.123 90 F CA -0.417 57.598 58.000 0.024 0.000 1.021 90 F CB 2.045 41.074 39.000 0.047 0.000 1.160 90 F HN 0.321 nan 8.300 nan 0.000 0.451 91 T N 7.567 122.113 114.554 -0.013 0.000 2.809 91 T HA 0.414 4.807 4.350 0.071 0.000 0.284 91 T C -0.654 174.043 174.700 -0.005 0.000 0.992 91 T CA -0.323 61.784 62.100 0.012 0.000 0.957 91 T CB 0.440 69.254 68.868 -0.090 0.000 0.942 91 T HN 0.428 nan 8.240 nan 0.000 0.439 92 F N 0.363 120.324 119.950 0.018 0.000 2.518 92 F HA 0.655 5.224 4.527 0.070 0.000 0.338 92 F C 0.188 175.928 175.800 -0.100 0.000 1.065 92 F CA -1.267 56.736 58.000 0.005 0.000 1.012 92 F CB 0.879 39.982 39.000 0.172 0.000 1.297 92 F HN 0.382 nan 8.300 nan 0.000 0.489 93 H N 2.014 121.168 119.070 0.140 0.000 2.519 93 H HA 0.241 4.840 4.556 0.071 0.000 0.316 93 H C 0.904 176.307 175.328 0.125 0.000 1.065 93 H CA -0.247 55.827 56.048 0.042 0.000 1.264 93 H CB 2.040 31.764 29.762 -0.064 0.000 1.413 93 H HN 0.835 nan 8.280 nan 0.000 0.465 94 I N 3.825 124.481 120.570 0.144 0.000 2.300 94 I HA -0.299 3.913 4.170 0.071 0.000 0.252 94 I C 1.583 177.813 176.117 0.189 0.000 1.119 94 I CA 1.462 62.849 61.300 0.146 0.000 1.384 94 I CB 0.057 38.068 38.000 0.019 0.000 1.062 94 I HN 0.570 nan 8.210 nan 0.000 0.426 95 E N -0.016 120.323 120.200 0.233 0.000 2.023 95 E HA -0.196 4.196 4.350 0.071 0.000 0.196 95 E C 2.266 178.978 176.600 0.185 0.000 1.003 95 E CA 2.285 58.815 56.400 0.217 0.000 0.809 95 E CB -0.760 29.128 29.700 0.313 0.000 0.755 95 E HN 0.547 nan 8.360 nan 0.000 0.449 96 V N -0.824 119.179 119.914 0.149 0.000 3.129 96 V HA 0.025 4.188 4.120 0.071 0.000 0.259 96 V C 1.663 177.827 176.094 0.118 0.000 1.116 96 V CA 1.248 63.602 62.300 0.090 0.000 1.127 96 V CB -0.357 31.435 31.823 -0.051 0.000 0.742 96 V HN 0.249 nan 8.190 nan 0.000 0.474 97 S N -0.229 115.589 115.700 0.197 0.000 2.710 97 S HA 0.249 4.762 4.470 0.071 0.000 0.224 97 S C 0.802 175.562 174.600 0.267 0.000 0.948 97 S CA -0.416 57.925 58.200 0.235 0.000 0.949 97 S CB -0.767 62.717 63.200 0.473 0.000 0.778 97 S HN 0.649 nan 8.310 nan 0.000 0.498 98 R N 1.645 122.274 120.500 0.216 0.000 2.421 98 R HA 0.228 4.611 4.340 0.071 0.000 0.305 98 R C 0.274 176.696 176.300 0.203 0.000 1.039 98 R CA 0.744 56.983 56.100 0.231 0.000 1.003 98 R CB 0.108 30.504 30.300 0.160 0.000 0.959 98 R HN 0.418 nan 8.270 nan 0.000 0.427 99 D N 1.505 122.070 120.400 0.275 0.000 2.765 99 D HA -0.154 4.528 4.640 0.071 0.000 0.189 99 D C -0.503 175.778 176.300 -0.031 0.000 0.939 99 D CA 1.532 55.603 54.000 0.119 0.000 0.998 99 D CB -1.145 39.697 40.800 0.069 0.000 1.044 99 D HN 0.815 nan 8.370 nan 0.000 0.457 100 N N -0.135 118.555 118.700 -0.018 0.000 2.036 100 N HA 0.066 4.848 4.740 0.071 0.000 0.228 100 N C 1.801 177.213 175.510 -0.164 0.000 1.368 100 N CA 0.166 53.126 53.050 -0.150 0.000 0.846 100 N CB -0.313 38.117 38.487 -0.096 0.000 1.145 100 N HN 0.367 nan 8.380 nan 0.000 0.502 101 W N 2.375 123.658 121.300 -0.027 0.000 2.305 101 W HA -0.206 4.496 4.660 0.070 0.000 0.308 101 W C 1.280 177.795 176.519 -0.007 0.000 1.226 101 W CA 0.738 58.085 57.345 0.003 0.000 1.253 101 W CB -1.070 28.510 29.460 0.201 0.000 1.146 101 W HN 0.094 nan 8.180 nan 0.000 0.507 102 Q N 0.656 120.120 119.800 -0.561 0.000 2.061 102 Q HA -0.230 4.152 4.340 0.071 0.000 0.204 102 Q C 2.420 178.284 176.000 -0.227 0.000 0.984 102 Q CA 2.273 57.801 55.803 -0.457 0.000 0.846 102 Q CB -0.436 27.823 28.738 -0.800 0.000 0.902 102 Q HN 0.446 nan 8.270 nan 0.000 0.421 103 E N 0.146 120.193 120.200 -0.254 0.000 2.107 103 E HA -0.182 4.210 4.350 0.071 0.000 0.191 103 E C 1.942 178.439 176.600 -0.172 0.000 0.982 103 E CA 0.418 56.708 56.400 -0.182 0.000 0.809 103 E CB 0.097 29.693 29.700 -0.174 0.000 0.756 103 E HN 0.165 nan 8.360 nan 0.000 0.459 104 L N 1.273 122.370 121.223 -0.210 0.000 1.994 104 L HA -0.145 4.237 4.340 0.071 0.000 0.208 104 L C 2.150 178.870 176.870 -0.249 0.000 1.071 104 L CA 1.577 56.236 54.840 -0.303 0.000 0.745 104 L CB -0.482 41.263 42.059 -0.524 0.000 0.892 104 L HN 0.198 nan 8.230 nan 0.000 0.431 105 I N -0.783 119.723 120.570 -0.106 0.000 2.248 105 I HA -0.361 3.851 4.170 0.071 0.000 0.248 105 I C 2.438 178.550 176.117 -0.007 0.000 1.107 105 I CA 1.398 62.735 61.300 0.062 0.000 1.373 105 I CB -0.423 37.709 38.000 0.221 0.000 1.055 105 I HN 0.459 nan 8.210 nan 0.000 0.418 106 Q N 0.001 119.772 119.800 -0.050 0.000 2.123 106 Q HA -0.102 4.280 4.340 0.071 0.000 0.199 106 Q C 2.454 178.400 176.000 -0.090 0.000 0.966 106 Q CA 1.498 57.267 55.803 -0.056 0.000 0.845 106 Q CB -0.034 28.666 28.738 -0.064 0.000 0.907 106 Q HN 0.442 nan 8.270 nan 0.000 0.439 107 S N 1.090 116.708 115.700 -0.137 0.000 2.355 107 S HA -0.116 4.396 4.470 0.071 0.000 0.222 107 S C 2.016 176.501 174.600 -0.192 0.000 1.031 107 S CA 0.957 59.059 58.200 -0.162 0.000 0.993 107 S CB -0.234 62.847 63.200 -0.199 0.000 0.859 107 S HN 0.270 nan 8.310 nan 0.000 0.453 108 I N 1.406 121.824 120.570 -0.253 0.000 2.091 108 I HA -0.255 3.958 4.170 0.071 0.000 0.239 108 I C 2.577 178.615 176.117 -0.131 0.000 1.061 108 I CA 1.366 62.493 61.300 -0.287 0.000 1.317 108 I CB -0.426 37.420 38.000 -0.257 0.000 1.031 108 I HN 0.172 nan 8.210 nan 0.000 0.401 109 K N 1.668 122.030 120.400 -0.065 0.000 2.020 109 K HA -0.165 4.197 4.320 0.071 0.000 0.212 109 K C 1.994 178.573 176.600 -0.035 0.000 1.050 109 K CA 2.014 58.288 56.287 -0.023 0.000 0.929 109 K CB -0.703 31.799 32.500 0.002 0.000 0.714 109 K HN 0.324 nan 8.250 nan 0.000 0.443 110 A N 0.222 123.012 122.820 -0.049 0.000 2.234 110 A HA -0.120 4.242 4.320 0.071 0.000 0.216 110 A C 1.456 179.010 177.584 -0.050 0.000 1.167 110 A CA 1.382 53.391 52.037 -0.046 0.000 0.698 110 A CB -0.316 18.652 19.000 -0.053 0.000 0.779 110 A HN 0.158 nan 8.150 nan 0.000 0.475 111 K N -1.818 118.544 120.400 -0.063 0.000 2.358 111 K HA 0.206 4.568 4.320 0.071 0.000 0.197 111 K C 1.122 177.697 176.600 -0.041 0.000 1.025 111 K CA 0.726 56.977 56.287 -0.060 0.000 1.104 111 K CB 0.316 32.764 32.500 -0.087 0.000 0.855 111 K HN 0.726 nan 8.250 nan 0.000 0.531 112 G N 1.511 110.292 108.800 -0.031 0.000 2.157 112 G HA2 -0.246 3.757 3.960 0.071 0.000 0.239 112 G HA3 -0.246 3.757 3.960 0.071 0.000 0.239 112 G C 0.124 175.014 174.900 -0.017 0.000 0.982 112 G CA 0.083 45.172 45.100 -0.018 0.000 0.650 112 G HN 0.198 nan 8.290 nan 0.000 0.527 113 M N -0.031 119.558 119.600 -0.019 0.000 2.409 113 M HA 0.458 4.980 4.480 0.071 0.000 0.329 113 M C 0.698 177.016 176.300 0.029 0.000 1.180 113 M CA -0.743 54.553 55.300 -0.007 0.000 1.053 113 M CB 1.469 34.084 32.600 0.026 0.000 1.586 113 M HN 0.137 nan 8.290 nan 0.000 0.461 114 R N 3.690 124.216 120.500 0.043 0.000 2.248 114 R HA 0.297 4.679 4.340 0.071 0.000 0.328 114 R C -2.409 173.968 176.300 0.128 0.000 1.067 114 R CA -1.344 54.809 56.100 0.089 0.000 0.924 114 R CB 0.475 30.849 30.300 0.125 0.000 1.013 114 R HN 0.288 nan 8.270 nan 0.000 0.454 115 P HA 0.233 nan 4.420 nan 0.000 0.285 115 P C -0.829 176.581 177.300 0.183 0.000 1.259 115 P CA -0.201 63.036 63.100 0.229 0.000 0.794 115 P CB 1.861 33.693 31.700 0.219 0.000 0.940 116 G N 1.082 109.984 108.800 0.170 0.000 2.680 116 G HA2 0.581 4.584 3.960 0.071 0.000 0.290 116 G HA3 0.581 4.584 3.960 0.071 0.000 0.290 116 G C -1.684 172.990 174.900 -0.377 0.000 1.355 116 G CA -0.685 44.391 45.100 -0.041 0.000 0.903 116 G HN 0.512 nan 8.290 nan 0.000 0.474 117 V N -0.705 118.906 119.914 -0.504 0.000 3.078 117 V HA 0.892 5.054 4.120 0.071 0.000 0.311 117 V C -0.638 175.150 176.094 -0.510 0.000 1.138 117 V CA -0.360 61.444 62.300 -0.826 0.000 1.007 117 V CB 2.237 33.565 31.823 -0.825 0.000 1.045 117 V HN 1.192 nan 8.190 nan 0.000 0.432 118 S N 4.354 119.728 115.700 -0.542 0.000 2.595 118 S HA 0.835 5.348 4.470 0.071 0.000 0.281 118 S C -1.459 172.997 174.600 -0.240 0.000 1.117 118 S CA -0.665 57.259 58.200 -0.460 0.000 0.873 118 S CB 1.670 64.414 63.200 -0.760 0.000 1.108 118 S HN 1.270 nan 8.310 nan 0.000 0.477 119 L N 1.438 122.634 121.223 -0.045 0.000 2.439 119 L HA 0.701 5.084 4.340 0.071 0.000 0.270 119 L C -0.135 176.831 176.870 0.159 0.000 0.972 119 L CA -1.092 53.812 54.840 0.107 0.000 0.836 119 L CB 1.521 43.589 42.059 0.015 0.000 1.255 119 L HN 0.576 nan 8.230 nan 0.000 0.404 120 R N 2.340 122.977 120.500 0.227 0.000 2.924 120 R HA 0.093 4.476 4.340 0.071 0.000 0.272 120 R C -1.548 174.784 176.300 0.052 0.000 1.012 120 R CA -0.846 55.332 56.100 0.130 0.000 1.171 120 R CB 0.053 30.386 30.300 0.055 0.000 1.086 120 R HN 0.492 nan 8.270 nan 0.000 0.489 121 P HA -0.166 nan 4.420 nan 0.000 0.213 121 P C 0.798 178.091 177.300 -0.012 0.000 1.170 121 P CA 1.556 64.649 63.100 -0.012 0.000 0.902 121 P CB -0.075 31.608 31.700 -0.027 0.000 0.789 122 G N -1.245 107.548 108.800 -0.012 0.000 3.262 122 G HA2 -0.004 3.999 3.960 0.071 0.000 0.222 122 G HA3 -0.004 3.999 3.960 0.071 0.000 0.222 122 G C -0.162 174.734 174.900 -0.007 0.000 1.269 122 G CA 0.251 45.343 45.100 -0.012 0.000 1.032 122 G HN 0.196 nan 8.290 nan 0.000 0.502 123 T N 2.122 116.675 114.554 -0.002 0.000 2.809 123 T HA 0.394 4.787 4.350 0.071 0.000 0.296 123 T C -2.511 172.169 174.700 -0.033 0.000 1.015 123 T CA -1.069 61.027 62.100 -0.006 0.000 0.954 123 T CB 2.050 70.931 68.868 0.022 0.000 0.950 123 T HN -0.097 nan 8.240 nan 0.000 0.450 124 P HA -0.069 nan 4.420 nan 0.000 0.259 124 P C 1.176 178.401 177.300 -0.125 0.000 1.155 124 P CA 0.185 63.237 63.100 -0.081 0.000 0.759 124 P CB 0.501 32.145 31.700 -0.093 0.000 0.753 125 V N 4.024 123.872 119.914 -0.110 0.000 2.332 125 V HA -0.311 3.851 4.120 0.071 0.000 0.248 125 V C 1.688 177.534 176.094 -0.412 0.000 1.055 125 V CA 2.230 64.460 62.300 -0.116 0.000 1.038 125 V CB -0.854 30.992 31.823 0.038 0.000 0.651 125 V HN 0.534 nan 8.190 nan 0.000 0.450 126 E N 0.224 120.035 120.200 -0.648 0.000 2.169 126 E HA -0.296 4.096 4.350 0.071 0.000 0.202 126 E C 2.019 178.063 176.600 -0.926 0.000 1.016 126 E CA 1.909 57.545 56.400 -1.273 0.000 0.817 126 E CB -0.403 28.917 29.700 -0.633 0.000 0.736 126 E HN 0.731 nan 8.360 nan 0.000 0.462 127 E N -0.131 119.789 120.200 -0.466 0.000 2.333 127 E HA -0.171 4.222 4.350 0.071 0.000 0.200 127 E C 1.774 178.196 176.600 -0.296 0.000 1.010 127 E CA 1.326 57.544 56.400 -0.304 0.000 0.841 127 E CB -0.040 29.549 29.700 -0.185 0.000 0.757 127 E HN 0.403 nan 8.360 nan 0.000 0.508 128 V N -3.444 116.311 119.914 -0.265 0.000 3.431 128 V HA 0.014 4.177 4.120 0.071 0.000 0.253 128 V C 1.878 177.974 176.094 0.003 0.000 1.184 128 V CA 0.290 62.496 62.300 -0.157 0.000 1.104 128 V CB -0.831 30.938 31.823 -0.091 0.000 0.799 128 V HN 0.169 nan 8.190 nan 0.000 0.462 129 F N 1.494 121.369 119.950 -0.126 0.000 2.085 129 F HA -0.141 4.428 4.527 0.070 0.000 0.299 129 F C 0.314 176.071 175.800 -0.072 0.000 1.096 129 F CA 1.701 59.690 58.000 -0.019 0.000 1.227 129 F CB -1.955 37.099 39.000 0.090 0.000 0.983 129 F HN 0.327 nan 8.300 nan 0.000 0.482 130 P HA -0.175 nan 4.420 nan 0.000 0.215 130 P C 1.478 178.635 177.300 -0.237 0.000 1.153 130 P CA 1.287 64.328 63.100 -0.098 0.000 0.853 130 P CB -0.028 31.520 31.700 -0.255 0.000 0.788 131 L N -1.805 119.135 121.223 -0.471 0.000 2.313 131 L HA -0.068 4.314 4.340 0.071 0.000 0.214 131 L C 2.142 178.981 176.870 -0.051 0.000 1.119 131 L CA 1.376 56.027 54.840 -0.315 0.000 0.809 131 L CB -1.160 40.691 42.059 -0.347 0.000 0.933 131 L HN -0.139 nan 8.230 nan 0.000 0.449 132 V N -1.409 118.447 119.914 -0.096 0.000 3.052 132 V HA -0.072 4.090 4.120 0.071 0.000 0.254 132 V C 1.858 177.952 176.094 0.001 0.000 1.100 132 V CA 0.905 63.113 62.300 -0.153 0.000 1.112 132 V CB -0.302 31.201 31.823 -0.535 0.000 0.738 132 V HN 0.436 nan 8.190 nan 0.000 0.469 133 E N 0.254 120.513 120.200 0.099 0.000 2.476 133 E HA 0.346 4.739 4.350 0.071 0.000 0.199 133 E C 1.176 177.874 176.600 0.163 0.000 1.021 133 E CA 0.286 56.781 56.400 0.159 0.000 0.907 133 E CB 0.376 30.187 29.700 0.185 0.000 0.974 133 E HN 0.582 nan 8.360 nan 0.000 0.489 134 A N 1.517 124.463 122.820 0.210 0.000 2.504 134 A HA -0.096 4.267 4.320 0.071 0.000 0.242 134 A C 1.269 178.949 177.584 0.160 0.000 1.100 134 A CA 0.039 52.225 52.037 0.249 0.000 0.786 134 A CB 0.317 19.561 19.000 0.406 0.000 1.050 134 A HN 0.032 nan 8.150 nan 0.000 0.512 135 E N 0.356 120.632 120.200 0.127 0.000 2.031 135 E HA -0.148 4.245 4.350 0.071 0.000 0.193 135 E C 0.066 176.715 176.600 0.081 0.000 0.994 135 E CA 1.570 58.020 56.400 0.084 0.000 0.800 135 E CB -0.277 29.456 29.700 0.055 0.000 0.752 135 E HN 0.724 nan 8.360 nan 0.000 0.447 136 N N 1.919 120.673 118.700 0.089 0.000 2.707 136 N HA 0.184 4.967 4.740 0.071 0.000 0.235 136 N C -2.530 173.060 175.510 0.134 0.000 1.028 136 N CA -1.021 52.080 53.050 0.085 0.000 0.906 136 N CB 1.749 40.270 38.487 0.056 0.000 1.131 136 N HN 0.055 nan 8.380 nan 0.000 0.509 137 P HA 0.198 nan 4.420 nan 0.000 0.287 137 P C -0.165 177.214 177.300 0.132 0.000 1.296 137 P CA -0.559 62.630 63.100 0.148 0.000 0.811 137 P CB 1.021 32.784 31.700 0.105 0.000 1.211 138 V N -2.254 117.728 119.914 0.113 0.000 2.953 138 V HA 0.310 4.472 4.120 0.071 0.000 0.304 138 V C 0.825 176.943 176.094 0.041 0.000 1.073 138 V CA 0.019 62.374 62.300 0.092 0.000 1.064 138 V CB 0.190 32.023 31.823 0.017 0.000 1.047 138 V HN 0.519 nan 8.190 nan 0.000 0.478 139 E N 1.591 121.822 120.200 0.052 0.000 2.498 139 E HA 0.494 4.886 4.350 0.071 0.000 0.203 139 E C -0.220 176.405 176.600 0.041 0.000 1.013 139 E CA 0.014 56.443 56.400 0.048 0.000 0.927 139 E CB 0.973 30.719 29.700 0.077 0.000 1.012 139 E HN 0.712 nan 8.360 nan 0.000 0.482 140 L N -0.546 120.685 121.223 0.013 0.000 2.556 140 L HA 0.488 4.871 4.340 0.071 0.000 0.257 140 L C -1.873 174.959 176.870 -0.064 0.000 0.955 140 L CA -0.911 53.935 54.840 0.010 0.000 0.850 140 L CB 1.810 43.925 42.059 0.093 0.000 1.398 140 L HN -0.303 nan 8.230 nan 0.000 0.412 141 V N 4.190 124.058 119.914 -0.077 0.000 2.483 141 V HA 0.443 4.605 4.120 0.071 0.000 0.297 141 V C -0.651 175.380 176.094 -0.105 0.000 1.027 141 V CA -0.491 61.733 62.300 -0.126 0.000 0.855 141 V CB 1.757 33.501 31.823 -0.131 0.000 0.995 141 V HN 0.577 nan 8.190 nan 0.000 0.424 142 L N 6.775 127.904 121.223 -0.157 0.000 2.275 142 L HA 0.642 5.024 4.340 0.071 0.000 0.288 142 L C -0.367 176.426 176.870 -0.129 0.000 1.046 142 L CA 0.144 54.892 54.840 -0.154 0.000 0.805 142 L CB 1.656 43.558 42.059 -0.262 0.000 1.193 142 L HN 0.432 nan 8.230 nan 0.000 0.426 143 V N 6.720 126.587 119.914 -0.078 0.000 2.294 143 V HA 0.305 4.467 4.120 0.071 0.000 0.272 143 V C 0.343 176.421 176.094 -0.028 0.000 1.027 143 V CA -0.720 61.553 62.300 -0.045 0.000 0.823 143 V CB 1.023 32.828 31.823 -0.030 0.000 1.030 143 V HN 0.716 nan 8.190 nan 0.000 0.457 144 M N 4.118 123.722 119.600 0.007 0.000 2.284 144 M HA 0.057 4.580 4.480 0.071 0.000 0.351 144 M C 1.302 177.591 176.300 -0.019 0.000 1.443 144 M CA 0.520 55.845 55.300 0.041 0.000 1.031 144 M CB 0.346 33.011 32.600 0.109 0.000 1.893 144 M HN 0.791 nan 8.290 nan 0.000 0.456 145 T N -0.081 114.452 114.554 -0.035 0.000 3.069 145 T HA 0.431 4.823 4.350 0.071 0.000 0.252 145 T C 0.461 175.080 174.700 -0.136 0.000 1.053 145 T CA -0.093 61.916 62.100 -0.152 0.000 0.964 145 T CB -0.446 68.325 68.868 -0.163 0.000 1.005 145 T HN 0.594 nan 8.240 nan 0.000 0.532 146 V N -3.754 116.139 119.914 -0.036 0.000 3.258 146 V HA 0.635 4.798 4.120 0.071 0.000 0.299 146 V C -1.583 174.517 176.094 0.009 0.000 1.376 146 V CA -1.450 60.845 62.300 -0.009 0.000 1.063 146 V CB 1.921 33.768 31.823 0.040 0.000 1.103 146 V HN -0.109 nan 8.190 nan 0.000 0.451 147 E N 3.448 123.653 120.200 0.009 0.000 2.299 147 E HA 0.331 4.724 4.350 0.071 0.000 0.272 147 E C -2.456 174.145 176.600 0.002 0.000 1.043 147 E CA -1.815 54.583 56.400 -0.004 0.000 0.895 147 E CB 0.995 30.691 29.700 -0.006 0.000 1.011 147 E HN 0.678 nan 8.360 nan 0.000 0.432 148 P HA 0.011 nan 4.420 nan 0.000 0.263 148 P C 0.370 177.584 177.300 -0.143 0.000 1.195 148 P CA 0.415 63.485 63.100 -0.050 0.000 0.762 148 P CB 1.084 32.743 31.700 -0.069 0.000 0.799 149 G N 2.558 111.239 108.800 -0.199 0.000 4.399 149 G HA2 0.113 4.116 3.960 0.071 0.000 0.159 149 G HA3 0.113 4.116 3.960 0.071 0.000 0.159 149 G C -0.919 173.426 174.900 -0.926 0.000 1.458 149 G CA -0.316 44.459 45.100 -0.542 0.000 0.942 149 G HN 0.424 nan 8.290 nan 0.000 0.306 150 F N 0.971 120.934 119.950 0.022 0.000 2.626 150 F HA 0.712 5.281 4.527 0.070 0.000 0.311 150 F C 0.641 176.471 175.800 0.050 0.000 1.088 150 F CA -0.697 57.325 58.000 0.036 0.000 0.949 150 F CB 1.423 40.438 39.000 0.026 0.000 1.322 150 F HN 0.403 nan 8.300 nan 0.000 0.461 151 G N -0.376 108.567 108.800 0.239 0.000 2.483 151 G HA2 0.443 4.446 3.960 0.071 0.000 0.248 151 G HA3 0.443 4.446 3.960 0.071 0.000 0.248 151 G C 0.673 175.665 174.900 0.153 0.000 1.248 151 G CA 0.119 45.320 45.100 0.169 0.000 0.838 151 G HN 1.599 nan 8.290 nan 0.000 0.566 152 G N 0.092 108.966 108.800 0.124 0.000 2.154 152 G HA2 -0.199 3.804 3.960 0.071 0.000 0.186 152 G HA3 -0.199 3.804 3.960 0.071 0.000 0.186 152 G C 0.302 175.256 174.900 0.090 0.000 1.000 152 G CA 0.246 45.404 45.100 0.097 0.000 0.664 152 G HN 0.795 nan 8.290 nan 0.000 0.513 153 Q N -0.028 119.835 119.800 0.105 0.000 2.249 153 Q HA 0.500 4.883 4.340 0.071 0.000 0.226 153 Q C 0.236 176.293 176.000 0.097 0.000 0.983 153 Q CA -0.410 55.448 55.803 0.092 0.000 0.930 153 Q CB 0.820 29.615 28.738 0.095 0.000 1.193 153 Q HN 0.283 nan 8.270 nan 0.000 0.508 154 K N 1.259 121.710 120.400 0.084 0.000 2.339 154 K HA 0.101 4.463 4.320 0.071 0.000 0.286 154 K C -0.433 176.247 176.600 0.133 0.000 1.050 154 K CA -0.214 56.136 56.287 0.105 0.000 0.956 154 K CB 0.313 32.858 32.500 0.074 0.000 0.990 154 K HN 0.368 nan 8.250 nan 0.000 0.475 155 F N 3.515 123.475 119.950 0.017 0.000 2.629 155 F HA -0.074 4.495 4.527 0.070 0.000 0.377 155 F C 0.138 175.945 175.800 0.012 0.000 1.101 155 F CA 0.620 58.628 58.000 0.014 0.000 1.301 155 F CB 0.302 39.306 39.000 0.007 0.000 1.062 155 F HN 0.410 nan 8.300 nan 0.000 0.583 156 M N 9.113 128.335 119.600 -0.631 0.000 2.060 156 M HA 0.208 4.731 4.480 0.071 0.000 0.342 156 M C -1.887 174.023 176.300 -0.649 0.000 1.031 156 M CA -1.520 53.519 55.300 -0.434 0.000 0.981 156 M CB 1.389 33.828 32.600 -0.268 0.000 1.376 156 M HN 0.388 nan 8.290 nan 0.000 0.397 157 P HA -0.214 nan 4.420 nan 0.000 0.218 157 P C 1.193 178.433 177.300 -0.100 0.000 1.148 157 P CA 1.172 64.210 63.100 -0.103 0.000 0.822 157 P CB 0.012 31.789 31.700 0.127 0.000 0.784 158 E N -0.178 119.964 120.200 -0.097 0.000 2.097 158 E HA -0.221 4.172 4.350 0.071 0.000 0.196 158 E C 1.595 178.151 176.600 -0.074 0.000 1.000 158 E CA 1.436 57.799 56.400 -0.063 0.000 0.804 158 E CB -1.342 28.326 29.700 -0.054 0.000 0.740 158 E HN 0.205 nan 8.360 nan 0.000 0.454 159 M N 0.097 119.619 119.600 -0.131 0.000 2.521 159 M HA -0.051 4.471 4.480 0.071 0.000 0.260 159 M C 2.023 178.280 176.300 -0.072 0.000 1.068 159 M CA 0.899 56.131 55.300 -0.113 0.000 1.060 159 M CB -0.834 31.663 32.600 -0.173 0.000 1.398 159 M HN 0.147 nan 8.290 nan 0.000 0.473 160 M N -0.342 119.224 119.600 -0.057 0.000 2.279 160 M HA -0.130 4.393 4.480 0.071 0.000 0.264 160 M C 1.735 178.043 176.300 0.013 0.000 1.062 160 M CA 1.141 56.443 55.300 0.002 0.000 1.099 160 M CB -1.085 31.541 32.600 0.043 0.000 1.394 160 M HN 0.177 nan 8.290 nan 0.000 0.426 161 E N 0.954 121.157 120.200 0.006 0.000 2.171 161 E HA -0.186 4.206 4.350 0.071 0.000 0.197 161 E C 1.919 178.540 176.600 0.035 0.000 0.997 161 E CA 1.232 57.644 56.400 0.019 0.000 0.810 161 E CB -0.226 29.481 29.700 0.013 0.000 0.738 161 E HN 0.541 nan 8.360 nan 0.000 0.467 162 K N -0.066 120.351 120.400 0.029 0.000 2.103 162 K HA -0.035 4.327 4.320 0.071 0.000 0.204 162 K C 2.236 178.872 176.600 0.059 0.000 1.052 162 K CA 0.953 57.271 56.287 0.052 0.000 0.945 162 K CB -0.007 32.510 32.500 0.028 0.000 0.722 162 K HN -0.050 nan 8.250 nan 0.000 0.443 163 V N 1.543 121.479 119.914 0.036 0.000 2.261 163 V HA -0.246 3.917 4.120 0.071 0.000 0.246 163 V C 2.306 178.425 176.094 0.041 0.000 1.047 163 V CA 1.633 63.954 62.300 0.035 0.000 1.015 163 V CB -0.513 31.328 31.823 0.029 0.000 0.642 163 V HN 0.272 nan 8.190 nan 0.000 0.446 164 R N -0.019 120.503 120.500 0.037 0.000 2.080 164 R HA -0.200 4.182 4.340 0.071 0.000 0.236 164 R C 2.498 178.818 176.300 0.035 0.000 1.137 164 R CA 1.695 57.813 56.100 0.030 0.000 0.943 164 R CB -0.786 29.529 30.300 0.025 0.000 0.846 164 R HN 0.544 nan 8.270 nan 0.000 0.431 165 A N 1.385 124.238 122.820 0.056 0.000 1.873 165 A HA -0.204 4.159 4.320 0.071 0.000 0.218 165 A C 2.256 179.875 177.584 0.059 0.000 1.193 165 A CA 1.507 53.589 52.037 0.075 0.000 0.629 165 A CB -0.754 18.336 19.000 0.150 0.000 0.826 165 A HN 0.214 nan 8.150 nan 0.000 0.447 166 L N -1.488 119.800 121.223 0.108 0.000 1.976 166 L HA -0.209 4.174 4.340 0.071 0.000 0.209 166 L C 2.761 179.723 176.870 0.153 0.000 1.071 166 L CA 1.835 56.768 54.840 0.156 0.000 0.746 166 L CB -0.554 41.572 42.059 0.112 0.000 0.890 166 L HN 0.386 nan 8.230 nan 0.000 0.432 167 R N 0.915 121.460 120.500 0.075 0.000 2.139 167 R HA -0.216 4.166 4.340 0.071 0.000 0.243 167 R C 2.120 178.420 176.300 0.001 0.000 1.145 167 R CA 1.758 57.884 56.100 0.045 0.000 0.976 167 R CB -0.408 29.905 30.300 0.022 0.000 0.866 167 R HN 0.288 nan 8.270 nan 0.000 0.449 168 K N 0.357 120.739 120.400 -0.031 0.000 1.973 168 K HA -0.149 4.214 4.320 0.071 0.000 0.210 168 K C 1.749 178.242 176.600 -0.178 0.000 1.045 168 K CA 1.875 58.114 56.287 -0.081 0.000 0.937 168 K CB -0.089 32.369 32.500 -0.071 0.000 0.721 168 K HN 0.148 nan 8.250 nan 0.000 0.438 169 K N -0.571 119.641 120.400 -0.314 0.000 2.097 169 K HA -0.141 4.221 4.320 0.071 0.000 0.206 169 K C 0.071 176.172 176.600 -0.831 0.000 1.049 169 K CA 1.234 57.117 56.287 -0.672 0.000 0.933 169 K CB -0.081 31.765 32.500 -1.089 0.000 0.717 169 K HN 0.209 nan 8.250 nan 0.000 0.442 170 Y N 0.657 120.874 120.300 -0.138 0.000 2.686 170 Y HA 0.198 4.790 4.550 0.071 0.000 0.331 170 Y C -1.851 174.010 175.900 -0.065 0.000 0.996 170 Y CA -2.731 55.312 58.100 -0.095 0.000 1.293 170 Y CB 0.973 39.375 38.460 -0.097 0.000 1.092 170 Y HN -0.049 nan 8.280 nan 0.000 0.524 171 P HA -0.138 nan 4.420 nan 0.000 0.218 171 P C 0.747 178.063 177.300 0.027 0.000 1.149 171 P CA 1.480 64.586 63.100 0.010 0.000 0.817 171 P CB 0.468 32.158 31.700 -0.016 0.000 0.785 172 S N -1.885 113.843 115.700 0.046 0.000 2.663 172 S HA 0.246 4.759 4.470 0.071 0.000 0.243 172 S C 0.366 174.992 174.600 0.044 0.000 1.009 172 S CA -0.674 57.548 58.200 0.036 0.000 0.988 172 S CB -0.890 62.328 63.200 0.030 0.000 0.896 172 S HN -0.010 nan 8.310 nan 0.000 0.502 173 L N 2.905 124.164 121.223 0.060 0.000 2.380 173 L HA 0.438 4.821 4.340 0.071 0.000 0.273 173 L C -0.640 176.241 176.870 0.018 0.000 1.138 173 L CA 0.147 55.008 54.840 0.034 0.000 0.832 173 L CB 0.339 42.401 42.059 0.006 0.000 1.124 173 L HN 0.045 nan 8.230 nan 0.000 0.454 174 D N 6.013 126.428 120.400 0.026 0.000 2.401 174 D HA 0.210 4.893 4.640 0.071 0.000 0.254 174 D C -0.223 176.084 176.300 0.011 0.000 1.192 174 D CA 0.767 54.784 54.000 0.029 0.000 0.885 174 D CB 0.689 41.548 40.800 0.099 0.000 1.147 174 D HN 0.438 nan 8.370 nan 0.000 0.478 175 I N 2.255 122.820 120.570 -0.008 0.000 2.362 175 I HA 0.181 4.394 4.170 0.071 0.000 0.289 175 I C 0.410 176.514 176.117 -0.022 0.000 0.994 175 I CA -0.598 60.693 61.300 -0.016 0.000 1.158 175 I CB 1.734 39.728 38.000 -0.010 0.000 1.315 175 I HN 0.174 nan 8.210 nan 0.000 0.451 176 E N 6.167 126.354 120.200 -0.021 0.000 2.195 176 E HA 0.592 4.985 4.350 0.071 0.000 0.271 176 E C -1.276 175.298 176.600 -0.043 0.000 0.923 176 E CA -0.783 55.599 56.400 -0.030 0.000 0.790 176 E CB 2.218 31.921 29.700 0.006 0.000 1.155 176 E HN 0.443 nan 8.360 nan 0.000 0.402 177 V N 0.988 120.879 119.914 -0.039 0.000 2.495 177 V HA 0.618 4.780 4.120 0.071 0.000 0.298 177 V C -0.907 175.170 176.094 -0.028 0.000 1.031 177 V CA -0.789 61.506 62.300 -0.009 0.000 0.871 177 V CB 1.660 33.516 31.823 0.055 0.000 0.988 177 V HN 0.711 nan 8.190 nan 0.000 0.432 178 D N 2.858 123.249 120.400 -0.015 0.000 2.575 178 D HA 0.712 5.394 4.640 0.071 0.000 0.250 178 D C -0.161 176.178 176.300 0.065 0.000 1.279 178 D CA 0.796 54.787 54.000 -0.015 0.000 0.925 178 D CB 1.336 42.095 40.800 -0.068 0.000 1.261 178 D HN 1.482 nan 8.370 nan 0.000 0.567 179 G N 1.933 110.794 108.800 0.102 0.000 2.789 179 G HA2 0.493 4.496 3.960 0.071 0.000 0.353 179 G HA3 0.493 4.496 3.960 0.071 0.000 0.353 179 G C 0.691 175.727 174.900 0.226 0.000 1.220 179 G CA -0.060 45.121 45.100 0.136 0.000 1.204 179 G HN 1.324 nan 8.290 nan 0.000 0.574 180 G N 0.088 108.999 108.800 0.185 0.000 2.184 180 G HA2 -0.151 3.852 3.960 0.071 0.000 0.264 180 G HA3 -0.151 3.852 3.960 0.071 0.000 0.264 180 G C 0.675 175.639 174.900 0.106 0.000 0.975 180 G CA 0.428 45.645 45.100 0.195 0.000 0.642 180 G HN 1.445 nan 8.290 nan 0.000 0.536 181 L N 0.766 122.044 121.223 0.092 0.000 2.499 181 L HA 0.526 4.909 4.340 0.071 0.000 0.273 181 L C 1.137 177.960 176.870 -0.077 0.000 1.195 181 L CA 1.920 56.736 54.840 -0.040 0.000 0.882 181 L CB 0.168 42.226 42.059 -0.001 0.000 1.133 181 L HN 0.650 nan 8.230 nan 0.000 0.483 182 G N 3.795 112.510 108.800 -0.142 0.000 2.488 182 G HA2 0.398 4.400 3.960 0.071 0.000 0.301 182 G HA3 0.398 4.400 3.960 0.071 0.000 0.301 182 G C -2.649 172.171 174.900 -0.134 0.000 1.339 182 G CA -0.396 44.637 45.100 -0.112 0.000 0.803 182 G HN 0.302 nan 8.290 nan 0.000 0.482 183 P HA -0.117 nan 4.420 nan 0.000 0.214 183 P C 2.341 179.568 177.300 -0.122 0.000 1.163 183 P CA 2.830 65.870 63.100 -0.100 0.000 0.889 183 P CB -0.006 31.649 31.700 -0.075 0.000 0.790 184 S N -1.494 114.134 115.700 -0.120 0.000 2.441 184 S HA -0.193 4.319 4.470 0.071 0.000 0.242 184 S C 1.629 176.105 174.600 -0.207 0.000 1.018 184 S CA 2.061 60.183 58.200 -0.131 0.000 0.988 184 S CB -1.837 61.300 63.200 -0.105 0.000 0.778 184 S HN 0.395 nan 8.310 nan 0.000 0.498 185 T N -2.796 111.570 114.554 -0.312 0.000 3.016 185 T HA 0.343 4.735 4.350 0.071 0.000 0.271 185 T C 1.241 175.680 174.700 -0.434 0.000 0.968 185 T CA 0.105 61.877 62.100 -0.547 0.000 0.891 185 T CB -0.407 67.746 68.868 -1.193 0.000 1.149 185 T HN 0.183 nan 8.240 nan 0.000 0.524 186 I N 3.285 123.697 120.570 -0.263 0.000 2.151 186 I HA -0.162 4.051 4.170 0.071 0.000 0.243 186 I C 1.716 177.763 176.117 -0.117 0.000 1.080 186 I CA 1.676 62.876 61.300 -0.167 0.000 1.339 186 I CB -0.420 37.506 38.000 -0.123 0.000 1.039 186 I HN 0.168 nan 8.210 nan 0.000 0.409 187 D N -0.092 120.244 120.400 -0.107 0.000 2.104 187 D HA -0.203 4.480 4.640 0.071 0.000 0.194 187 D C 2.352 178.627 176.300 -0.042 0.000 0.994 187 D CA 1.913 55.873 54.000 -0.067 0.000 0.830 187 D CB -0.605 40.159 40.800 -0.060 0.000 0.959 187 D HN 0.380 nan 8.370 nan 0.000 0.452 188 V N 1.027 120.914 119.914 -0.044 0.000 2.469 188 V HA -0.232 3.931 4.120 0.071 0.000 0.251 188 V C 2.125 178.255 176.094 0.061 0.000 1.064 188 V CA 2.288 64.599 62.300 0.019 0.000 1.066 188 V CB -0.300 31.558 31.823 0.059 0.000 0.667 188 V HN 0.203 nan 8.190 nan 0.000 0.461 189 A N -0.797 122.057 122.820 0.055 0.000 1.975 189 A HA 0.281 4.644 4.320 0.071 0.000 0.215 189 A C 2.363 179.965 177.584 0.030 0.000 1.170 189 A CA 1.372 53.465 52.037 0.093 0.000 0.656 189 A CB -0.672 18.407 19.000 0.131 0.000 0.821 189 A HN 0.747 nan 8.150 nan 0.000 0.449 190 A N -0.083 122.733 122.820 -0.006 0.000 1.902 190 A HA -0.066 4.296 4.320 0.071 0.000 0.217 190 A C 2.370 179.947 177.584 -0.012 0.000 1.181 190 A CA 2.044 54.069 52.037 -0.021 0.000 0.623 190 A CB -0.798 18.179 19.000 -0.038 0.000 0.818 190 A HN 0.432 nan 8.150 nan 0.000 0.443 191 S N -0.037 115.660 115.700 -0.005 0.000 2.423 191 S HA 0.058 4.571 4.470 0.071 0.000 0.231 191 S C 2.147 176.751 174.600 0.007 0.000 1.014 191 S CA 0.917 59.116 58.200 -0.002 0.000 0.965 191 S CB -0.311 62.889 63.200 0.000 0.000 0.785 191 S HN 0.771 nan 8.310 nan 0.000 0.495 192 A N 0.677 123.509 122.820 0.019 0.000 1.968 192 A HA 0.395 4.758 4.320 0.071 0.000 0.217 192 A C 1.869 179.463 177.584 0.017 0.000 1.169 192 A CA 1.496 53.548 52.037 0.025 0.000 0.638 192 A CB -0.540 18.486 19.000 0.043 0.000 0.812 192 A HN 0.781 nan 8.150 nan 0.000 0.446 193 G N -3.015 105.791 108.800 0.010 0.000 2.672 193 G HA2 0.293 4.295 3.960 0.071 0.000 0.197 193 G HA3 0.293 4.295 3.960 0.071 0.000 0.197 193 G C 0.379 175.277 174.900 -0.004 0.000 0.995 193 G CA 0.047 45.149 45.100 0.003 0.000 0.754 193 G HN 1.328 nan 8.290 nan 0.000 0.505 194 A N 1.169 123.988 122.820 -0.002 0.000 2.511 194 A HA 0.517 4.879 4.320 0.071 0.000 0.242 194 A C 1.208 178.767 177.584 -0.042 0.000 1.069 194 A CA 1.107 53.135 52.037 -0.016 0.000 0.763 194 A CB 0.122 19.121 19.000 -0.001 0.000 1.001 194 A HN 0.977 nan 8.150 nan 0.000 0.498 195 N N 0.025 118.686 118.700 -0.065 0.000 2.129 195 N HA 0.044 4.827 4.740 0.071 0.000 0.222 195 N C -0.726 174.685 175.510 -0.164 0.000 1.303 195 N CA 0.141 53.131 53.050 -0.100 0.000 0.897 195 N CB 0.221 38.655 38.487 -0.087 0.000 1.093 195 N HN 0.376 nan 8.380 nan 0.000 0.501 196 C N 3.082 122.288 119.300 -0.157 0.000 2.293 196 C HA 0.613 5.116 4.460 0.071 0.000 0.323 196 C C -0.364 174.533 174.990 -0.154 0.000 1.240 196 C CA -0.921 57.957 59.018 -0.235 0.000 1.497 196 C CB -0.229 27.398 27.740 -0.188 0.000 2.171 196 C HN 0.214 nan 8.230 nan 0.000 0.465 197 I N 3.948 124.416 120.570 -0.170 0.000 2.404 197 I HA 0.432 4.645 4.170 0.071 0.000 0.293 197 I C -0.088 175.965 176.117 -0.106 0.000 0.992 197 I CA -0.646 60.586 61.300 -0.113 0.000 1.149 197 I CB 1.353 39.292 38.000 -0.103 0.000 1.315 197 I HN 0.241 nan 8.210 nan 0.000 0.446 198 V N 5.355 125.210 119.914 -0.099 0.000 2.347 198 V HA 0.717 4.880 4.120 0.071 0.000 0.280 198 V C 0.400 176.470 176.094 -0.041 0.000 1.021 198 V CA -0.591 61.646 62.300 -0.106 0.000 0.847 198 V CB 1.310 32.956 31.823 -0.295 0.000 0.990 198 V HN 0.891 nan 8.190 nan 0.000 0.444 199 A N 3.582 126.394 122.820 -0.014 0.000 2.342 199 A HA 0.899 5.261 4.320 0.071 0.000 0.323 199 A C 0.623 178.239 177.584 0.054 0.000 1.125 199 A CA 0.190 52.225 52.037 -0.003 0.000 0.785 199 A CB 1.696 20.663 19.000 -0.055 0.000 1.221 199 A HN 0.884 nan 8.150 nan 0.000 0.463 200 G N 0.257 109.111 108.800 0.089 0.000 2.583 200 G HA2 0.260 4.263 3.960 0.071 0.000 0.214 200 G HA3 0.260 4.263 3.960 0.071 0.000 0.214 200 G C 1.585 176.599 174.900 0.189 0.000 2.072 200 G CA 0.949 46.158 45.100 0.181 0.000 0.745 200 G HN 1.270 nan 8.290 nan 0.000 0.762 201 S N 1.065 116.848 115.700 0.139 0.000 2.419 201 S HA -0.144 4.369 4.470 0.071 0.000 0.233 201 S C 2.348 176.987 174.600 0.064 0.000 1.016 201 S CA 1.975 60.246 58.200 0.118 0.000 0.974 201 S CB -0.613 62.638 63.200 0.085 0.000 0.786 201 S HN 0.715 nan 8.310 nan 0.000 0.492 202 S N 1.111 116.828 115.700 0.028 0.000 2.500 202 S HA 0.119 4.631 4.470 0.071 0.000 0.239 202 S C 1.560 176.129 174.600 -0.052 0.000 0.989 202 S CA 0.875 59.066 58.200 -0.016 0.000 0.951 202 S CB -0.638 62.542 63.200 -0.034 0.000 0.759 202 S HN 0.657 nan 8.310 nan 0.000 0.523 203 I N -1.414 119.106 120.570 -0.084 0.000 3.443 203 I HA 0.253 4.465 4.170 0.071 0.000 0.277 203 I C 1.226 177.209 176.117 -0.223 0.000 1.169 203 I CA 0.299 61.471 61.300 -0.213 0.000 1.419 203 I CB -0.012 37.753 38.000 -0.391 0.000 1.331 203 I HN 0.188 nan 8.210 nan 0.000 0.458 204 F N 1.079 121.021 119.950 -0.013 0.000 2.802 204 F HA 0.105 4.676 4.527 0.075 0.000 0.300 204 F C 1.793 177.584 175.800 -0.014 0.000 1.168 204 F CA 0.422 58.411 58.000 -0.018 0.000 1.433 204 F CB 0.199 39.181 39.000 -0.030 0.000 1.115 204 F HN 0.053 nan 8.300 nan 0.000 0.582 205 G N -0.534 108.338 108.800 0.121 0.000 3.839 205 G HA2 0.513 4.516 3.960 0.071 0.000 0.286 205 G HA3 0.513 4.516 3.960 0.071 0.000 0.286 205 G C -0.041 174.879 174.900 0.034 0.000 1.005 205 G CA 0.124 45.270 45.100 0.077 0.000 0.824 205 G HN 0.238 nan 8.290 nan 0.000 0.489 206 A N -0.145 122.682 122.820 0.012 0.000 2.282 206 A HA 0.801 5.163 4.320 0.071 0.000 0.319 206 A C 1.438 179.019 177.584 -0.005 0.000 1.121 206 A CA 0.308 52.339 52.037 -0.009 0.000 0.836 206 A CB 1.259 20.237 19.000 -0.036 0.000 1.146 206 A HN 0.697 nan 8.150 nan 0.000 0.494 207 A N 0.087 122.902 122.820 -0.008 0.000 1.970 207 A HA 0.150 4.512 4.320 0.071 0.000 0.216 207 A C 0.710 178.287 177.584 -0.012 0.000 1.170 207 A CA 0.969 53.002 52.037 -0.006 0.000 0.645 207 A CB -0.003 18.993 19.000 -0.006 0.000 0.816 207 A HN 0.629 nan 8.150 nan 0.000 0.447 208 E N -0.201 119.986 120.200 -0.022 0.000 3.588 208 E HA 0.149 4.542 4.350 0.071 0.000 0.213 208 E C -2.024 174.550 176.600 -0.044 0.000 1.168 208 E CA -1.813 54.571 56.400 -0.028 0.000 1.254 208 E CB 0.570 30.254 29.700 -0.027 0.000 1.302 208 E HN 0.414 nan 8.360 nan 0.000 0.429 209 P HA -0.235 nan 4.420 nan 0.000 0.217 209 P C 1.440 178.685 177.300 -0.091 0.000 1.158 209 P CA 1.607 64.652 63.100 -0.091 0.000 0.887 209 P CB 0.224 31.864 31.700 -0.100 0.000 0.792 210 G N 0.065 108.825 108.800 -0.066 0.000 2.446 210 G HA2 -0.256 3.746 3.960 0.071 0.000 0.217 210 G HA3 -0.256 3.746 3.960 0.071 0.000 0.217 210 G C 1.625 176.491 174.900 -0.057 0.000 1.168 210 G CA 0.846 45.911 45.100 -0.058 0.000 0.771 210 G HN 0.309 nan 8.290 nan 0.000 0.551 211 E N -0.269 119.901 120.200 -0.049 0.000 2.058 211 E HA -0.111 4.282 4.350 0.071 0.000 0.194 211 E C 2.770 179.335 176.600 -0.057 0.000 0.997 211 E CA 1.057 57.429 56.400 -0.047 0.000 0.801 211 E CB -0.183 29.494 29.700 -0.039 0.000 0.746 211 E HN 0.265 nan 8.360 nan 0.000 0.450 212 V N 1.557 121.432 119.914 -0.066 0.000 2.282 212 V HA -0.304 3.858 4.120 0.071 0.000 0.249 212 V C 2.222 178.265 176.094 -0.084 0.000 1.057 212 V CA 1.795 64.050 62.300 -0.076 0.000 1.032 212 V CB -0.458 31.313 31.823 -0.087 0.000 0.645 212 V HN 0.301 nan 8.190 nan 0.000 0.447 213 I N -0.048 120.467 120.570 -0.092 0.000 2.226 213 I HA -0.208 4.004 4.170 0.071 0.000 0.245 213 I C 2.461 178.530 176.117 -0.081 0.000 1.100 213 I CA 1.685 62.928 61.300 -0.094 0.000 1.374 213 I CB -0.565 37.378 38.000 -0.096 0.000 1.057 213 I HN 0.249 nan 8.210 nan 0.000 0.413 214 S N 0.826 116.485 115.700 -0.068 0.000 2.423 214 S HA -0.072 4.440 4.470 0.071 0.000 0.231 214 S C 2.156 176.720 174.600 -0.060 0.000 1.014 214 S CA 1.161 59.325 58.200 -0.060 0.000 0.965 214 S CB -0.218 62.953 63.200 -0.049 0.000 0.785 214 S HN 0.554 nan 8.310 nan 0.000 0.495 215 A N 1.311 124.093 122.820 -0.063 0.000 1.935 215 A HA 0.198 4.561 4.320 0.071 0.000 0.214 215 A C 2.025 179.567 177.584 -0.070 0.000 1.178 215 A CA 0.594 52.594 52.037 -0.062 0.000 0.640 215 A CB -0.488 18.476 19.000 -0.060 0.000 0.825 215 A HN 0.426 nan 8.150 nan 0.000 0.447 216 L N -0.920 120.255 121.223 -0.079 0.000 2.046 216 L HA -0.156 4.227 4.340 0.071 0.000 0.208 216 L C 2.771 179.589 176.870 -0.087 0.000 1.077 216 L CA 1.680 56.468 54.840 -0.087 0.000 0.747 216 L CB -0.496 41.505 42.059 -0.096 0.000 0.896 216 L HN 0.433 nan 8.230 nan 0.000 0.432 217 R N 0.800 121.248 120.500 -0.088 0.000 2.070 217 R HA -0.191 4.191 4.340 0.071 0.000 0.233 217 R C 2.369 178.625 176.300 -0.073 0.000 1.137 217 R CA 1.671 57.718 56.100 -0.089 0.000 0.945 217 R CB -0.051 30.197 30.300 -0.086 0.000 0.845 217 R HN 0.266 nan 8.270 nan 0.000 0.430 218 K N -0.070 120.292 120.400 -0.063 0.000 2.020 218 K HA -0.179 4.183 4.320 0.071 0.000 0.212 218 K C 2.253 178.821 176.600 -0.053 0.000 1.050 218 K CA 1.788 58.044 56.287 -0.053 0.000 0.929 218 K CB -0.381 32.091 32.500 -0.047 0.000 0.714 218 K HN 0.093 nan 8.250 nan 0.000 0.443 219 S N 0.667 116.332 115.700 -0.058 0.000 2.389 219 S HA -0.199 4.313 4.470 0.071 0.000 0.229 219 S C 2.044 176.612 174.600 -0.054 0.000 1.048 219 S CA 1.866 60.033 58.200 -0.056 0.000 1.117 219 S CB -0.376 62.785 63.200 -0.065 0.000 1.020 219 S HN 0.144 nan 8.310 nan 0.000 0.430 220 V N 2.084 121.961 119.914 -0.062 0.000 2.287 220 V HA -0.185 3.977 4.120 0.071 0.000 0.248 220 V C 2.439 178.500 176.094 -0.054 0.000 1.053 220 V CA 2.318 64.582 62.300 -0.061 0.000 1.027 220 V CB -0.841 30.934 31.823 -0.079 0.000 0.646 220 V HN 0.578 nan 8.190 nan 0.000 0.447 221 E N 0.486 120.653 120.200 -0.055 0.000 2.152 221 E HA -0.087 4.305 4.350 0.071 0.000 0.192 221 E C 2.084 178.661 176.600 -0.038 0.000 0.983 221 E CA 1.017 57.388 56.400 -0.047 0.000 0.818 221 E CB -0.380 29.291 29.700 -0.048 0.000 0.758 221 E HN 0.636 nan 8.360 nan 0.000 0.467 222 G N 0.376 109.154 108.800 -0.038 0.000 3.186 222 G HA2 -0.061 3.941 3.960 0.071 0.000 0.214 222 G HA3 -0.061 3.941 3.960 0.071 0.000 0.214 222 G C 1.052 175.934 174.900 -0.029 0.000 1.222 222 G CA 0.159 45.240 45.100 -0.032 0.000 0.921 222 G HN 0.058 nan 8.290 nan 0.000 0.504 223 S N -2.309 113.373 115.700 -0.030 0.000 3.019 223 S HA 0.520 5.032 4.470 0.071 0.000 0.258 223 S C 0.827 175.412 174.600 -0.025 0.000 1.082 223 S CA 0.957 59.142 58.200 -0.026 0.000 0.836 223 S CB 0.552 63.736 63.200 -0.028 0.000 0.834 223 S HN 0.948 nan 8.310 nan 0.000 0.457 224 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 224 Q HA 0.000 4.383 4.340 0.071 0.000 0.214 224 Q CA 0.000 nan 55.803 nan 0.000 1.022 224 Q CB 0.000 nan 28.738 nan 0.000 1.108 224 Q HN 0.000 nan 8.270 nan 0.000 0.481