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 1mkw_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.026 0.000 1.063 16 I CA 0.000 61.316 61.300 0.026 0.000 1.566 16 I CB 0.000 38.001 38.000 0.001 0.000 1.214 17 V N 5.606 125.541 119.914 0.036 0.000 2.394 17 V HA 0.444 4.563 4.120 -0.002 0.000 0.282 17 V C 0.660 176.776 176.094 0.037 0.000 1.031 17 V CA -0.307 62.014 62.300 0.035 0.000 0.881 17 V CB 1.261 33.106 31.823 0.037 0.000 0.982 17 V HN 0.881 nan 8.190 nan 0.000 0.451 18 E N 1.357 121.573 120.200 0.027 0.000 2.868 18 E HA -0.165 4.184 4.350 -0.002 0.000 0.278 18 E C 0.517 177.132 176.600 0.025 0.000 1.009 18 E CA 0.989 57.403 56.400 0.023 0.000 0.856 18 E CB -1.284 28.433 29.700 0.028 0.000 1.428 18 E HN 0.997 nan 8.360 nan 0.000 0.423 19 G N 0.187 108.996 108.800 0.016 0.000 2.613 19 G HA2 0.593 4.553 3.960 -0.002 0.000 0.303 19 G HA3 0.593 4.553 3.960 -0.002 0.000 0.303 19 G C 0.051 174.945 174.900 -0.009 0.000 1.312 19 G CA -0.297 44.806 45.100 0.006 0.000 1.036 19 G HN 0.084 nan 8.290 nan 0.000 0.513 20 Q N -0.399 119.388 119.800 -0.021 0.000 2.496 20 Q HA 0.368 4.707 4.340 -0.002 0.000 0.286 20 Q C -1.523 174.447 176.000 -0.049 0.000 1.103 20 Q CA -0.798 54.989 55.803 -0.026 0.000 0.813 20 Q CB 1.693 30.421 28.738 -0.017 0.000 1.444 20 Q HN 0.317 nan 8.270 nan 0.000 0.443 21 D N 1.246 121.619 120.400 -0.045 0.000 2.458 21 D HA 0.322 4.961 4.640 -0.002 0.000 0.243 21 D C -0.520 175.735 176.300 -0.076 0.000 1.146 21 D CA 0.454 54.416 54.000 -0.062 0.000 0.877 21 D CB 0.878 41.656 40.800 -0.037 0.000 1.176 21 D HN 0.627 nan 8.370 nan 0.000 0.461 22 A N 3.043 125.792 122.820 -0.119 0.000 2.388 22 A HA 0.195 4.514 4.320 -0.002 0.000 0.257 22 A C 0.513 178.047 177.584 -0.083 0.000 1.095 22 A CA -0.420 51.542 52.037 -0.124 0.000 0.791 22 A CB 0.267 19.148 19.000 -0.199 0.000 1.029 22 A HN 0.560 nan 8.150 nan 0.000 0.489 23 E N 0.655 120.816 120.200 -0.066 0.000 2.408 23 E HA 0.245 4.594 4.350 -0.002 0.000 0.259 23 E C -0.338 176.243 176.600 -0.032 0.000 1.110 23 E CA -0.352 56.026 56.400 -0.037 0.000 0.929 23 E CB 0.770 30.453 29.700 -0.028 0.000 0.971 23 E HN 0.430 nan 8.360 nan 0.000 0.438 24 V N 2.378 122.298 119.914 0.010 0.000 2.599 24 V HA 0.109 4.229 4.120 -0.002 0.000 0.300 24 V C 1.343 177.462 176.094 0.043 0.000 1.034 24 V CA 1.897 64.237 62.300 0.067 0.000 1.115 24 V CB 0.447 32.347 31.823 0.129 0.000 0.934 24 V HN 1.047 nan 8.190 nan 0.000 0.485 25 G N 4.010 112.849 108.800 0.065 0.000 2.179 25 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.260 25 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.260 25 G C 0.710 175.486 174.900 -0.205 0.000 0.977 25 G CA 0.555 45.618 45.100 -0.061 0.000 0.641 25 G HN 0.858 nan 8.290 nan 0.000 0.533 26 L N 0.764 121.870 121.223 -0.195 0.000 2.081 26 L HA 0.308 4.647 4.340 -0.002 0.000 0.212 26 L C 1.624 178.182 176.870 -0.519 0.000 1.080 26 L CA 2.642 57.316 54.840 -0.277 0.000 0.754 26 L CB 0.138 42.075 42.059 -0.203 0.000 0.893 26 L HN 0.401 nan 8.230 nan 0.000 0.433 27 S N -0.628 114.716 115.700 -0.593 0.000 2.204 27 S HA 0.371 4.840 4.470 -0.002 0.000 0.147 27 S C -1.826 172.149 174.600 -1.041 0.000 1.711 27 S CA -1.008 56.571 58.200 -1.034 0.000 1.274 27 S CB 0.453 63.312 63.200 -0.568 0.000 1.257 27 S HN 0.190 nan 8.310 nan 0.000 0.404 28 P HA -0.014 nan 4.420 nan 0.000 0.231 28 P C 0.577 177.715 177.300 -0.269 0.000 1.158 28 P CA 0.597 63.409 63.100 -0.480 0.000 0.763 28 P CB -0.288 31.233 31.700 -0.299 0.000 0.805 29 W N -1.256 120.084 121.300 0.067 0.000 3.278 29 W HA 0.481 5.139 4.660 -0.002 0.000 0.308 29 W C 0.513 177.084 176.519 0.087 0.000 1.253 29 W CA -0.813 56.582 57.345 0.083 0.000 1.759 29 W CB -1.375 28.128 29.460 0.072 0.000 1.093 29 W HN -0.181 nan 8.180 nan 0.000 0.648 30 Q N 2.096 121.884 119.800 -0.019 0.000 2.300 30 Q HA 0.324 4.663 4.340 -0.002 0.000 0.280 30 Q C -0.707 175.394 176.000 0.170 0.000 1.033 30 Q CA 0.353 56.226 55.803 0.116 0.000 0.903 30 Q CB 0.932 29.709 28.738 0.064 0.000 1.195 30 Q HN 0.129 nan 8.270 nan 0.000 0.386 31 V N 5.115 125.140 119.914 0.185 0.000 2.789 31 V HA 0.466 4.585 4.120 -0.002 0.000 0.311 31 V C -0.496 175.662 176.094 0.107 0.000 1.073 31 V CA -0.789 61.593 62.300 0.137 0.000 0.921 31 V CB 2.166 34.067 31.823 0.129 0.000 1.009 31 V HN 0.838 nan 8.190 nan 0.000 0.426 32 M N 4.760 124.384 119.600 0.040 0.000 2.101 32 M HA 0.468 4.947 4.480 -0.002 0.000 0.340 32 M C -0.896 175.398 176.300 -0.011 0.000 1.057 32 M CA -0.404 54.858 55.300 -0.063 0.000 0.984 32 M CB 1.616 34.078 32.600 -0.230 0.000 1.560 32 M HN 0.409 nan 8.290 nan 0.000 0.435 33 L N 4.533 125.710 121.223 -0.077 0.000 2.278 33 L HA 0.483 4.822 4.340 -0.002 0.000 0.287 33 L C -1.426 175.380 176.870 -0.107 0.000 1.072 33 L CA 0.036 54.861 54.840 -0.025 0.000 0.819 33 L CB 0.313 42.355 42.059 -0.029 0.000 1.176 33 L HN 0.609 nan 8.230 nan 0.000 0.435 34 F N 4.152 124.060 119.950 -0.069 0.000 2.497 34 F HA 0.521 5.047 4.527 -0.002 0.000 0.331 34 F C 0.805 176.576 175.800 -0.049 0.000 1.060 34 F CA -0.406 57.552 58.000 -0.069 0.000 0.989 34 F CB 1.400 40.344 39.000 -0.094 0.000 1.245 34 F HN 0.481 nan 8.300 nan 0.000 0.486 35 R N -0.245 120.384 120.500 0.216 0.000 2.596 35 R HA 0.423 4.763 4.340 -0.002 0.000 0.216 35 R C -0.380 175.990 176.300 0.116 0.000 1.348 35 R CA -0.555 55.612 56.100 0.112 0.000 1.009 35 R CB 0.862 31.210 30.300 0.080 0.000 1.947 35 R HN 0.576 nan 8.270 nan 0.000 0.526 36 S N 1.641 117.353 115.700 0.021 0.000 2.455 36 S HA 0.231 4.700 4.470 -0.002 0.000 0.278 36 S C -1.867 172.747 174.600 0.024 0.000 1.216 36 S CA -1.418 56.794 58.200 0.020 0.000 1.055 36 S CB 0.286 63.490 63.200 0.006 0.000 0.939 36 S HN 0.393 nan 8.310 nan 0.000 0.494 37 P HA 0.185 nan 4.420 nan 0.000 0.276 37 P C -0.963 176.378 177.300 0.068 0.000 1.230 37 P CA -0.527 62.598 63.100 0.042 0.000 0.776 37 P CB 0.441 32.164 31.700 0.039 0.000 0.888 38 Q N 1.887 121.735 119.800 0.080 0.000 2.297 38 Q HA 0.306 4.645 4.340 -0.002 0.000 0.267 38 Q C -0.212 175.924 176.000 0.227 0.000 1.006 38 Q CA -0.261 55.627 55.803 0.142 0.000 0.896 38 Q CB 0.391 29.170 28.738 0.068 0.000 1.186 38 Q HN 0.570 nan 8.270 nan 0.000 0.392 39 E N 1.415 121.809 120.200 0.324 0.000 2.380 39 E HA 0.370 4.719 4.350 -0.002 0.000 0.281 39 E C -1.621 174.967 176.600 -0.020 0.000 0.999 39 E CA -1.081 55.438 56.400 0.199 0.000 0.800 39 E CB 0.817 30.565 29.700 0.080 0.000 1.228 39 E HN 0.477 nan 8.360 nan 0.000 0.436 40 L N 3.004 124.016 121.223 -0.351 0.000 2.410 40 L HA 0.220 4.559 4.340 -0.002 0.000 0.273 40 L C -0.306 176.381 176.870 -0.305 0.000 1.144 40 L CA 0.181 54.599 54.840 -0.703 0.000 0.863 40 L CB 0.404 42.091 42.059 -0.620 0.000 1.140 40 L HN 0.826 nan 8.230 nan 0.000 0.463 41 L N 3.872 124.935 121.223 -0.267 0.000 2.500 41 L HA 0.293 4.632 4.340 -0.002 0.000 0.219 41 L C 0.256 177.071 176.870 -0.091 0.000 1.057 41 L CA 0.000 54.767 54.840 -0.122 0.000 0.854 41 L CB 0.309 42.322 42.059 -0.077 0.000 1.078 41 L HN 0.619 nan 8.230 nan 0.000 0.480 42 c N -1.815 116.715 118.600 -0.116 0.000 3.211 42 c HA 0.589 5.158 4.570 -0.002 0.000 0.350 42 c C 0.127 174.194 174.090 -0.038 0.000 1.413 42 c CA -1.068 55.232 56.329 -0.049 0.000 1.203 42 c CB 0.873 43.357 42.510 -0.044 0.000 1.506 42 c HN 0.360 nan 8.230 nan 0.000 0.448 43 G N -0.020 108.798 108.800 0.030 0.000 2.488 43 G HA2 0.875 4.834 3.960 -0.002 0.000 0.318 43 G HA3 0.875 4.834 3.960 -0.002 0.000 0.318 43 G C -0.766 174.186 174.900 0.086 0.000 1.188 43 G CA 0.423 45.570 45.100 0.079 0.000 0.944 43 G HN 1.567 nan 8.290 nan 0.000 0.495 44 A N -0.430 122.463 122.820 0.122 0.000 2.588 44 A HA 0.892 5.211 4.320 -0.002 0.000 0.290 44 A C -0.271 177.426 177.584 0.187 0.000 1.136 44 A CA 0.016 52.136 52.037 0.138 0.000 0.681 44 A CB 1.343 20.411 19.000 0.113 0.000 1.282 44 A HN 1.960 nan 8.150 nan 0.000 0.421 45 S N 0.013 115.836 115.700 0.205 0.000 2.570 45 S HA 0.739 5.208 4.470 -0.002 0.000 0.286 45 S C -1.035 173.708 174.600 0.238 0.000 1.099 45 S CA -0.696 57.660 58.200 0.260 0.000 0.913 45 S CB 1.627 64.984 63.200 0.262 0.000 1.085 45 S HN 1.173 nan 8.310 nan 0.000 0.480 46 L N 3.824 125.212 121.223 0.274 0.000 2.265 46 L HA 0.476 4.815 4.340 -0.002 0.000 0.289 46 L C 0.420 177.426 176.870 0.227 0.000 1.033 46 L CA -0.708 54.273 54.840 0.234 0.000 0.814 46 L CB 0.867 43.060 42.059 0.224 0.000 1.203 46 L HN 1.021 nan 8.230 nan 0.000 0.423 47 I N 1.267 121.953 120.570 0.193 0.000 3.968 47 I HA 0.205 4.374 4.170 -0.002 0.000 0.328 47 I C 0.532 176.723 176.117 0.122 0.000 1.290 47 I CA 0.001 61.385 61.300 0.140 0.000 1.163 47 I CB 0.460 38.529 38.000 0.114 0.000 1.024 47 I HN 0.552 nan 8.210 nan 0.000 0.413 48 S N 0.883 116.679 115.700 0.161 0.000 2.724 48 S HA 0.217 4.686 4.470 -0.002 0.000 0.278 48 S C -0.240 174.437 174.600 0.128 0.000 1.190 48 S CA 0.022 58.308 58.200 0.142 0.000 0.860 48 S CB 1.151 64.484 63.200 0.222 0.000 1.206 48 S HN 0.261 nan 8.310 nan 0.000 0.507 49 D N -0.383 120.076 120.400 0.098 0.000 2.340 49 D HA 0.187 4.826 4.640 -0.002 0.000 0.220 49 D C 1.164 177.484 176.300 0.033 0.000 1.039 49 D CA 0.216 54.249 54.000 0.055 0.000 0.866 49 D CB -0.133 40.684 40.800 0.028 0.000 0.913 49 D HN 0.450 nan 8.370 nan 0.000 0.523 50 R N -1.655 118.875 120.500 0.049 0.000 2.435 50 R HA 0.260 4.599 4.340 -0.002 0.000 0.221 50 R C -0.452 175.684 176.300 -0.273 0.000 0.885 50 R CA -0.102 55.907 56.100 -0.152 0.000 1.018 50 R CB 0.352 30.485 30.300 -0.277 0.000 1.259 50 R HN 0.023 nan 8.270 nan 0.000 0.597 51 W N 0.362 121.682 121.300 0.032 0.000 2.478 51 W HA 0.590 5.249 4.660 -0.002 0.000 0.318 51 W C -0.673 175.887 176.519 0.067 0.000 1.062 51 W CA -0.752 56.620 57.345 0.045 0.000 1.210 51 W CB 1.487 30.957 29.460 0.017 0.000 1.325 51 W HN -0.353 nan 8.180 nan 0.000 0.496 52 V N 5.106 125.223 119.914 0.339 0.000 2.487 52 V HA 0.365 4.484 4.120 -0.002 0.000 0.298 52 V C -0.824 175.434 176.094 0.273 0.000 1.028 52 V CA -1.021 61.426 62.300 0.245 0.000 0.860 52 V CB 1.452 33.371 31.823 0.160 0.000 0.991 52 V HN 0.325 nan 8.190 nan 0.000 0.427 53 L N 5.106 126.471 121.223 0.237 0.000 2.309 53 L HA 0.862 5.201 4.340 -0.002 0.000 0.282 53 L C 0.072 177.054 176.870 0.186 0.000 1.036 53 L CA 1.086 56.063 54.840 0.228 0.000 0.806 53 L CB 1.698 43.885 42.059 0.214 0.000 1.220 53 L HN 0.859 nan 8.230 nan 0.000 0.429 54 T N 2.800 117.452 114.554 0.163 0.000 2.626 54 T HA 0.812 5.161 4.350 -0.002 0.000 0.299 54 T C -1.564 173.170 174.700 0.057 0.000 1.181 54 T CA -0.004 62.157 62.100 0.102 0.000 1.053 54 T CB 0.987 69.894 68.868 0.064 0.000 1.566 54 T HN 0.820 nan 8.240 nan 0.000 0.486 55 A N 0.529 123.329 122.820 -0.033 0.000 2.305 55 A HA 0.765 5.084 4.320 -0.002 0.000 0.322 55 A C 1.437 178.865 177.584 -0.259 0.000 1.187 55 A CA 0.228 52.193 52.037 -0.120 0.000 0.825 55 A CB 0.594 19.512 19.000 -0.136 0.000 1.164 55 A HN 1.239 nan 8.150 nan 0.000 0.498 56 A N 1.591 124.219 122.820 -0.321 0.000 1.917 56 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 56 A C 1.848 179.185 177.584 -0.412 0.000 1.182 56 A CA 2.073 53.802 52.037 -0.513 0.000 0.633 56 A CB -1.134 17.188 19.000 -1.130 0.000 0.819 56 A HN 1.135 nan 8.150 nan 0.000 0.448 57 H N -1.575 117.407 119.070 -0.147 0.000 2.489 57 H HA -0.096 4.459 4.556 -0.002 0.000 0.293 57 H C 1.865 177.217 175.328 0.040 0.000 1.066 57 H CA 1.456 57.560 56.048 0.094 0.000 1.305 57 H CB -1.051 28.830 29.762 0.198 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.551 58 c N 1.175 119.444 118.600 -0.552 0.000 2.449 58 c HA 0.179 4.748 4.570 -0.002 0.000 0.283 58 c C 1.362 175.380 174.090 -0.121 0.000 1.453 58 c CA 0.002 56.158 56.329 -0.289 0.000 1.779 58 c CB -1.130 41.217 42.510 -0.272 0.000 1.779 58 c HN 0.328 nan 8.230 nan 0.000 0.546 59 L N -0.618 120.544 121.223 -0.103 0.000 2.279 59 L HA 0.507 4.846 4.340 -0.002 0.000 0.262 59 L C 0.477 177.333 176.870 -0.024 0.000 1.019 59 L CA -0.288 54.521 54.840 -0.052 0.000 0.823 59 L CB 1.304 43.333 42.059 -0.049 0.000 1.358 59 L HN 0.006 nan 8.230 nan 0.000 0.432 60 T N -2.833 111.708 114.554 -0.022 0.000 2.936 60 T HA 0.301 4.651 4.350 -0.002 0.000 0.282 60 T C 1.047 175.731 174.700 -0.027 0.000 1.003 60 T CA -0.299 61.784 62.100 -0.028 0.000 1.005 60 T CB 1.474 70.326 68.868 -0.027 0.000 1.097 60 T HN 0.469 nan 8.240 nan 0.000 0.532 61 V N -1.361 118.532 119.914 -0.036 0.000 3.186 61 V HA -0.023 4.096 4.120 -0.002 0.000 0.270 61 V C 1.341 177.417 176.094 -0.030 0.000 1.149 61 V CA 1.393 63.672 62.300 -0.037 0.000 1.160 61 V CB -1.027 30.765 31.823 -0.051 0.000 0.758 61 V HN 0.791 nan 8.190 nan 0.000 0.516 62 D N 1.680 122.064 120.400 -0.026 0.000 2.333 62 D HA -0.024 4.615 4.640 -0.002 0.000 0.208 62 D C 1.094 177.384 176.300 -0.017 0.000 0.984 62 D CA 1.447 55.433 54.000 -0.023 0.000 0.873 62 D CB 0.153 40.941 40.800 -0.021 0.000 0.935 62 D HN 0.879 nan 8.370 nan 0.000 0.521 63 D N -0.562 119.830 120.400 -0.013 0.000 2.431 63 D HA 0.130 4.769 4.640 -0.002 0.000 0.213 63 D C 0.369 176.672 176.300 0.005 0.000 1.130 63 D CA -0.083 53.914 54.000 -0.005 0.000 0.834 63 D CB 0.250 41.048 40.800 -0.004 0.000 0.985 63 D HN 0.054 nan 8.370 nan 0.000 0.504 64 L N 0.206 121.430 121.223 0.002 0.000 2.341 64 L HA 0.638 4.977 4.340 -0.002 0.000 0.267 64 L C -0.625 176.251 176.870 0.009 0.000 1.009 64 L CA -1.070 53.779 54.840 0.016 0.000 0.819 64 L CB 2.304 44.368 42.059 0.009 0.000 1.323 64 L HN -0.074 nan 8.230 nan 0.000 0.425 65 L N 1.500 122.743 121.223 0.033 0.000 2.359 65 L HA 0.702 5.041 4.340 -0.002 0.000 0.256 65 L C -1.220 175.685 176.870 0.058 0.000 1.026 65 L CA -0.914 53.929 54.840 0.006 0.000 0.828 65 L CB 2.972 44.998 42.059 -0.055 0.000 1.406 65 L HN 0.214 nan 8.230 nan 0.000 0.413 66 V N 1.532 121.461 119.914 0.026 0.000 2.638 66 V HA 0.505 4.624 4.120 -0.002 0.000 0.306 66 V C -0.680 175.425 176.094 0.018 0.000 1.052 66 V CA -0.549 61.785 62.300 0.057 0.000 0.885 66 V CB 2.296 34.140 31.823 0.035 0.000 0.999 66 V HN 0.616 nan 8.190 nan 0.000 0.424 67 R N 3.688 124.218 120.500 0.050 0.000 2.460 67 R HA 0.828 5.167 4.340 -0.002 0.000 0.303 67 R C -1.262 175.038 176.300 0.000 0.000 0.968 67 R CA -0.221 55.861 56.100 -0.030 0.000 0.889 67 R CB 1.409 31.664 30.300 -0.075 0.000 1.123 67 R HN 0.660 nan 8.270 nan 0.000 0.455 68 I N 2.414 122.989 120.570 0.008 0.000 2.730 68 I HA 0.760 4.929 4.170 -0.002 0.000 0.298 68 I C 0.389 176.542 176.117 0.061 0.000 1.089 68 I CA -0.431 60.898 61.300 0.048 0.000 1.041 68 I CB 2.374 40.410 38.000 0.059 0.000 1.235 68 I HN 0.790 nan 8.210 nan 0.000 0.423 69 G N 3.284 112.141 108.800 0.096 0.000 2.549 69 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.404 69 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.404 69 G C -0.704 174.250 174.900 0.090 0.000 1.292 69 G CA -0.856 44.311 45.100 0.112 0.000 0.935 69 G HN 0.814 nan 8.290 nan 0.000 0.512 70 K N 0.408 120.759 120.400 -0.081 0.000 2.307 70 K HA 0.143 4.462 4.320 -0.002 0.000 0.285 70 K C 0.999 177.576 176.600 -0.038 0.000 1.073 70 K CA 0.122 56.274 56.287 -0.225 0.000 0.996 70 K CB -0.177 31.717 32.500 -1.010 0.000 0.994 70 K HN 0.740 nan 8.250 nan 0.000 0.452 71 H N 2.228 121.325 119.070 0.045 0.000 2.506 71 H HA 0.033 4.588 4.556 -0.002 0.000 0.289 71 H C 0.005 175.419 175.328 0.144 0.000 1.009 71 H CA 0.439 56.521 56.048 0.056 0.000 1.303 71 H CB 0.607 30.359 29.762 -0.017 0.000 1.453 71 H HN 0.704 nan 8.280 nan 0.000 0.526 72 S N 1.621 117.564 115.700 0.404 0.000 3.348 72 S HA -0.234 4.235 4.470 -0.002 0.000 0.366 72 S C 0.378 175.138 174.600 0.266 0.000 0.953 72 S CA 0.747 59.129 58.200 0.302 0.000 1.255 72 S CB -1.443 61.820 63.200 0.106 0.000 0.906 72 S HN 0.525 nan 8.310 nan 0.000 0.495 73 R N 0.054 120.866 120.500 0.521 0.000 2.465 73 R HA -0.166 4.173 4.340 -0.002 0.000 0.274 73 R C 0.873 177.230 176.300 0.094 0.000 0.938 73 R CA 1.889 58.171 56.100 0.303 0.000 1.035 73 R CB -0.180 30.540 30.300 0.699 0.000 0.832 73 R HN 0.584 nan 8.270 nan 0.000 0.427 74 T N 0.772 115.321 114.554 -0.007 0.000 5.266 74 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 74 T C -0.743 173.901 174.700 -0.095 0.000 2.216 74 T CA 0.998 63.090 62.100 -0.012 0.000 3.802 74 T CB -1.199 67.683 68.868 0.022 0.000 0.227 74 T HN 0.926 nan 8.240 nan 0.000 1.117 75 R N -0.896 119.492 120.500 -0.187 0.000 2.709 75 R HA 0.577 4.916 4.340 -0.002 0.000 0.270 75 R C -1.610 174.617 176.300 -0.121 0.000 1.038 75 R CA -0.966 55.029 56.100 -0.173 0.000 0.872 75 R CB 0.666 30.884 30.300 -0.135 0.000 1.259 75 R HN -0.001 nan 8.270 nan 0.000 0.473 76 Y N 1.123 121.294 120.300 -0.216 0.000 2.356 76 Y HA 0.508 5.057 4.550 -0.002 0.000 0.341 76 Y C 1.654 177.459 175.900 -0.159 0.000 1.343 76 Y CA -0.477 57.511 58.100 -0.185 0.000 1.570 76 Y CB 0.536 38.918 38.460 -0.131 0.000 1.558 76 Y HN 0.872 nan 8.280 nan 0.000 0.557 77 R N -1.291 119.203 120.500 -0.011 0.000 4.231 77 R HA -0.032 4.307 4.340 -0.002 0.000 0.030 77 R C 1.408 177.695 176.300 -0.022 0.000 0.817 77 R CA 0.031 56.122 56.100 -0.015 0.000 2.650 77 R CB -0.229 30.075 30.300 0.006 0.000 0.993 77 R HN 0.328 nan 8.270 nan 0.000 0.499 78 K N 2.682 123.070 120.400 -0.020 0.000 2.063 78 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 78 K C 1.729 178.323 176.600 -0.010 0.000 1.048 78 K CA 2.453 58.734 56.287 -0.010 0.000 0.928 78 K CB -0.451 32.046 32.500 -0.004 0.000 0.713 78 K HN 0.410 nan 8.250 nan 0.000 0.442 79 V N -0.984 118.892 119.914 -0.063 0.000 3.542 79 V HA 0.256 4.375 4.120 -0.002 0.000 0.296 79 V C 0.387 176.429 176.094 -0.087 0.000 1.364 79 V CA -0.349 61.883 62.300 -0.113 0.000 1.118 79 V CB -0.821 30.749 31.823 -0.422 0.000 0.972 79 V HN 0.376 nan 8.190 nan 0.000 0.430 80 E N 1.329 121.503 120.200 -0.043 0.000 2.256 80 E HA 0.509 4.858 4.350 -0.002 0.000 0.268 80 E C -0.954 175.633 176.600 -0.021 0.000 0.877 80 E CA -0.811 55.580 56.400 -0.015 0.000 0.757 80 E CB 2.087 31.786 29.700 -0.003 0.000 1.183 80 E HN 0.354 nan 8.360 nan 0.000 0.418 81 K N 5.070 125.462 120.400 -0.013 0.000 2.206 81 K HA 0.425 4.744 4.320 -0.002 0.000 0.264 81 K C -0.954 175.611 176.600 -0.058 0.000 0.967 81 K CA -0.572 55.697 56.287 -0.029 0.000 0.844 81 K CB 0.945 33.441 32.500 -0.006 0.000 1.099 81 K HN 0.522 nan 8.250 nan 0.000 0.441 82 I N 2.566 123.082 120.570 -0.090 0.000 2.392 82 I HA 0.245 4.414 4.170 -0.002 0.000 0.295 82 I C -0.429 175.637 176.117 -0.084 0.000 0.985 82 I CA -0.402 60.825 61.300 -0.123 0.000 1.221 82 I CB 1.989 39.874 38.000 -0.192 0.000 1.366 82 I HN 0.558 nan 8.210 nan 0.000 0.467 83 S N 6.215 121.873 115.700 -0.070 0.000 2.541 83 S HA 0.598 5.067 4.470 -0.002 0.000 0.280 83 S C -0.468 174.100 174.600 -0.053 0.000 1.112 83 S CA -0.830 57.337 58.200 -0.054 0.000 0.925 83 S CB 2.045 65.221 63.200 -0.039 0.000 1.067 83 S HN 0.439 nan 8.310 nan 0.000 0.479 84 M N 2.202 121.769 119.600 -0.054 0.000 2.368 84 M HA 0.504 4.983 4.480 -0.002 0.000 0.311 84 M C -0.768 175.499 176.300 -0.055 0.000 1.168 84 M CA -0.467 54.802 55.300 -0.051 0.000 1.044 84 M CB 0.562 33.132 32.600 -0.050 0.000 1.506 84 M HN 0.447 nan 8.290 nan 0.000 0.475 85 L N 0.011 121.202 121.223 -0.053 0.000 2.358 85 L HA 0.310 4.649 4.340 -0.002 0.000 0.268 85 L C 0.804 177.628 176.870 -0.077 0.000 1.032 85 L CA -0.262 54.538 54.840 -0.066 0.000 0.805 85 L CB 1.301 43.330 42.059 -0.050 0.000 1.253 85 L HN 0.771 nan 8.230 nan 0.000 0.452 86 D N -0.289 120.051 120.400 -0.100 0.000 2.716 86 D HA 0.146 4.786 4.640 -0.002 0.000 0.273 86 D C -0.041 176.198 176.300 -0.102 0.000 1.024 86 D CA 0.662 54.604 54.000 -0.097 0.000 0.944 86 D CB 1.059 41.786 40.800 -0.121 0.000 1.186 86 D HN 0.423 nan 8.370 nan 0.000 0.485 87 K N -0.175 120.150 120.400 -0.126 0.000 2.555 87 K HA 0.536 4.855 4.320 -0.002 0.000 0.279 87 K C -1.151 175.336 176.600 -0.189 0.000 0.986 87 K CA -0.618 55.553 56.287 -0.193 0.000 0.880 87 K CB 2.818 35.162 32.500 -0.259 0.000 1.474 87 K HN -0.092 nan 8.250 nan 0.000 0.433 88 I N 1.514 121.905 120.570 -0.298 0.000 2.608 88 I HA 0.405 4.574 4.170 -0.002 0.000 0.295 88 I C -1.441 174.505 176.117 -0.285 0.000 1.049 88 I CA -0.849 60.372 61.300 -0.131 0.000 1.063 88 I CB 1.416 39.383 38.000 -0.055 0.000 1.248 88 I HN 0.461 nan 8.210 nan 0.000 0.424 89 Y N 5.792 126.241 120.300 0.249 0.000 2.326 89 Y HA 0.558 5.107 4.550 -0.002 0.000 0.329 89 Y C -0.334 175.792 175.900 0.377 0.000 0.973 89 Y CA -0.543 57.751 58.100 0.323 0.000 1.162 89 Y CB 1.637 40.317 38.460 0.366 0.000 1.147 89 Y HN 0.315 nan 8.280 nan 0.000 0.456 90 I N 3.758 124.530 120.570 0.336 0.000 2.354 90 I HA 0.168 4.337 4.170 -0.002 0.000 0.292 90 I C 0.223 176.399 176.117 0.098 0.000 0.989 90 I CA -0.857 60.536 61.300 0.154 0.000 1.188 90 I CB 0.749 38.792 38.000 0.072 0.000 1.342 90 I HN 0.629 nan 8.210 nan 0.000 0.457 91 H N 9.334 128.146 119.070 -0.430 0.000 3.173 91 H HA -0.028 4.527 4.556 -0.002 0.000 0.311 91 H C -1.596 173.621 175.328 -0.184 0.000 0.972 91 H CA -0.810 54.791 56.048 -0.746 0.000 1.384 91 H CB 1.058 30.220 29.762 -1.001 0.000 1.349 91 H HN 0.413 nan 8.280 nan 0.000 0.582 92 P HA -0.165 nan 4.420 nan 0.000 0.215 92 P C 0.342 177.807 177.300 0.274 0.000 1.157 92 P CA 1.534 64.751 63.100 0.196 0.000 0.874 92 P CB 0.212 31.983 31.700 0.118 0.000 0.790 93 R N -1.039 119.708 120.500 0.412 0.000 3.081 93 R HA 0.139 4.478 4.340 -0.002 0.000 0.280 93 R C 0.213 176.526 176.300 0.021 0.000 1.372 93 R CA -0.565 55.624 56.100 0.148 0.000 1.242 93 R CB -0.838 29.525 30.300 0.106 0.000 1.316 93 R HN 0.234 nan 8.270 nan 0.000 0.585 94 Y N 1.438 121.717 120.300 -0.036 0.000 2.377 94 Y HA 0.165 4.714 4.550 -0.002 0.000 0.330 94 Y C -0.345 175.557 175.900 0.003 0.000 1.108 94 Y CA -1.357 56.708 58.100 -0.058 0.000 1.308 94 Y CB 0.580 39.046 38.460 0.011 0.000 1.216 94 Y HN -0.047 nan 8.280 nan 0.000 0.518 95 N N 7.789 126.282 118.700 -0.346 0.000 2.706 95 N HA 0.102 4.841 4.740 -0.002 0.000 0.240 95 N C -0.424 174.695 175.510 -0.651 0.000 1.039 95 N CA -0.842 51.912 53.050 -0.494 0.000 0.888 95 N CB 0.029 38.334 38.487 -0.303 0.000 1.128 95 N HN 0.780 nan 8.380 nan 0.000 0.512 96 W N 5.052 125.849 121.300 -0.838 0.000 3.310 96 W HA 0.127 4.786 4.660 -0.002 0.000 0.395 96 W C 0.957 177.281 176.519 -0.325 0.000 1.059 96 W CA -0.320 56.670 57.345 -0.592 0.000 1.845 96 W CB -0.891 28.287 29.460 -0.470 0.000 0.908 96 W HN 0.617 nan 8.180 nan 0.000 0.798 97 E N 3.144 123.064 120.200 -0.468 0.000 2.164 97 E HA -0.370 3.979 4.350 -0.002 0.000 0.233 97 E C 0.668 177.044 176.600 -0.373 0.000 1.073 97 E CA 2.609 58.795 56.400 -0.356 0.000 0.941 97 E CB -1.103 28.422 29.700 -0.293 0.000 0.820 97 E HN 0.381 nan 8.360 nan 0.000 0.486 98 N N 0.385 118.864 118.700 -0.368 0.000 2.241 98 N HA 0.185 4.924 4.740 -0.002 0.000 0.238 98 N C -0.129 175.130 175.510 -0.419 0.000 1.244 98 N CA 0.113 52.873 53.050 -0.483 0.000 0.880 98 N CB 0.301 38.568 38.487 -0.366 0.000 1.179 98 N HN 0.375 nan 8.380 nan 0.000 0.513 99 L N -0.114 120.950 121.223 -0.265 0.000 3.660 99 L HA -0.239 4.100 4.340 -0.002 0.000 0.440 99 L C -0.534 176.410 176.870 0.124 0.000 1.262 99 L CA 0.529 55.364 54.840 -0.008 0.000 0.837 99 L CB -1.672 40.421 42.059 0.056 0.000 1.689 99 L HN 0.307 nan 8.230 nan 0.000 0.890 100 D N 1.235 121.649 120.400 0.023 0.000 2.341 100 D HA 0.303 4.942 4.640 -0.002 0.000 0.245 100 D C 0.926 177.270 176.300 0.074 0.000 1.106 100 D CA 0.070 54.095 54.000 0.042 0.000 0.905 100 D CB 0.564 41.339 40.800 -0.042 0.000 1.202 100 D HN 0.220 nan 8.370 nan 0.000 0.426 101 R N 1.517 122.021 120.500 0.006 0.000 3.333 101 R HA -0.213 4.126 4.340 -0.002 0.000 0.256 101 R C -0.830 175.444 176.300 -0.043 0.000 1.010 101 R CA 0.511 56.526 56.100 -0.141 0.000 0.680 101 R CB -1.532 28.475 30.300 -0.488 0.000 1.102 101 R HN 0.430 nan 8.270 nan 0.000 0.440 102 D N 1.284 121.726 120.400 0.071 0.000 2.551 102 D HA 0.328 4.967 4.640 -0.002 0.000 0.223 102 D C -0.304 175.962 176.300 -0.055 0.000 1.144 102 D CA 0.085 54.099 54.000 0.024 0.000 1.025 102 D CB 0.178 41.125 40.800 0.246 0.000 1.085 102 D HN 0.361 nan 8.370 nan 0.000 0.506 103 I N 1.201 121.663 120.570 -0.179 0.000 2.692 103 I HA 0.670 4.839 4.170 -0.002 0.000 0.293 103 I C -1.695 174.340 176.117 -0.137 0.000 1.200 103 I CA -0.574 60.670 61.300 -0.093 0.000 1.036 103 I CB 1.690 39.666 38.000 -0.040 0.000 1.258 103 I HN 0.270 nan 8.210 nan 0.000 0.421 104 A N 7.175 130.030 122.820 0.058 0.000 2.539 104 A HA 0.839 5.158 4.320 -0.002 0.000 0.296 104 A C -2.074 175.736 177.584 0.376 0.000 1.073 104 A CA -0.556 51.595 52.037 0.190 0.000 0.700 104 A CB 1.808 20.850 19.000 0.070 0.000 1.296 104 A HN 0.643 nan 8.150 nan 0.000 0.405 105 L N 1.260 122.805 121.223 0.537 0.000 2.362 105 L HA 0.547 4.886 4.340 -0.002 0.000 0.275 105 L C -1.492 175.693 176.870 0.524 0.000 0.998 105 L CA -0.817 54.351 54.840 0.546 0.000 0.820 105 L CB 1.831 44.214 42.059 0.540 0.000 1.270 105 L HN 0.568 nan 8.230 nan 0.000 0.415 106 L N 4.287 125.751 121.223 0.402 0.000 2.325 106 L HA 0.423 4.762 4.340 -0.002 0.000 0.281 106 L C -0.164 176.750 176.870 0.073 0.000 1.004 106 L CA -0.209 54.759 54.840 0.213 0.000 0.823 106 L CB 1.527 43.659 42.059 0.122 0.000 1.236 106 L HN 0.389 nan 8.230 nan 0.000 0.415 107 K N 4.260 124.563 120.400 -0.162 0.000 2.263 107 K HA 0.507 4.826 4.320 -0.002 0.000 0.272 107 K C -0.530 175.845 176.600 -0.375 0.000 1.033 107 K CA -0.572 55.308 56.287 -0.678 0.000 0.884 107 K CB 0.704 32.617 32.500 -0.978 0.000 1.107 107 K HN 0.529 nan 8.250 nan 0.000 0.460 108 L N 3.956 124.974 121.223 -0.342 0.000 2.482 108 L HA 0.015 4.354 4.340 -0.002 0.000 0.273 108 L C 1.758 178.521 176.870 -0.179 0.000 1.228 108 L CA 0.191 54.916 54.840 -0.193 0.000 0.827 108 L CB 0.386 42.360 42.059 -0.142 0.000 1.099 108 L HN 0.772 nan 8.230 nan 0.000 0.494 109 K N 0.900 121.231 120.400 -0.116 0.000 2.097 109 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 109 K C 0.641 177.190 176.600 -0.085 0.000 1.050 109 K CA 0.988 57.219 56.287 -0.093 0.000 0.938 109 K CB 0.269 32.728 32.500 -0.068 0.000 0.718 109 K HN 0.520 nan 8.250 nan 0.000 0.442 110 R N 0.340 120.792 120.500 -0.079 0.000 2.740 110 R HA 0.357 4.696 4.340 -0.002 0.000 0.273 110 R C -3.338 172.927 176.300 -0.058 0.000 0.998 110 R CA -2.327 53.736 56.100 -0.062 0.000 0.900 110 R CB 0.584 30.859 30.300 -0.042 0.000 1.223 110 R HN -0.262 nan 8.270 nan 0.000 0.466 111 P HA 0.144 nan 4.420 nan 0.000 0.267 111 P C -0.249 177.041 177.300 -0.016 0.000 1.205 111 P CA -0.131 62.953 63.100 -0.027 0.000 0.765 111 P CB 0.327 32.020 31.700 -0.013 0.000 0.828 112 I N 1.876 122.443 120.570 -0.006 0.000 2.677 112 I HA 0.228 4.398 4.170 -0.002 0.000 0.305 112 I C 0.933 177.057 176.117 0.011 0.000 0.988 112 I CA -0.532 60.770 61.300 0.003 0.000 1.260 112 I CB 0.422 38.429 38.000 0.013 0.000 1.410 112 I HN 0.392 nan 8.210 nan 0.000 0.523 113 E N 4.903 125.112 120.200 0.016 0.000 2.089 113 E HA 0.311 4.660 4.350 -0.002 0.000 0.284 113 E C -0.655 175.966 176.600 0.036 0.000 1.023 113 E CA -0.487 55.926 56.400 0.022 0.000 0.819 113 E CB 0.669 30.382 29.700 0.022 0.000 1.076 113 E HN 0.398 nan 8.360 nan 0.000 0.396 114 L N 2.991 124.233 121.223 0.032 0.000 2.479 114 L HA 0.118 4.457 4.340 -0.002 0.000 0.270 114 L C 0.792 177.702 176.870 0.067 0.000 1.236 114 L CA 0.284 55.151 54.840 0.046 0.000 0.823 114 L CB 0.558 42.624 42.059 0.012 0.000 1.098 114 L HN 0.704 nan 8.230 nan 0.000 0.500 115 S N -1.263 114.492 115.700 0.090 0.000 2.930 115 S HA 0.211 4.680 4.470 -0.002 0.000 0.306 115 S C 0.023 174.639 174.600 0.027 0.000 1.238 115 S CA -0.707 57.535 58.200 0.072 0.000 1.000 115 S CB 0.891 64.155 63.200 0.106 0.000 1.342 115 S HN 0.505 nan 8.310 nan 0.000 0.575 116 D N -0.044 120.290 120.400 -0.109 0.000 2.277 116 D HA 0.180 4.819 4.640 -0.002 0.000 0.208 116 D C 0.687 176.713 176.300 -0.456 0.000 0.962 116 D CA 1.207 55.001 54.000 -0.344 0.000 0.865 116 D CB -0.209 40.222 40.800 -0.616 0.000 0.939 116 D HN 0.538 nan 8.370 nan 0.000 0.510 117 Y N -0.567 119.738 120.300 0.007 0.000 2.444 117 Y HA 0.371 4.920 4.550 -0.002 0.000 0.249 117 Y C 0.525 176.421 175.900 -0.006 0.000 1.134 117 Y CA -0.195 57.895 58.100 -0.017 0.000 1.261 117 Y CB 0.829 39.292 38.460 0.004 0.000 1.143 117 Y HN -0.207 nan 8.280 nan 0.000 0.523 118 I N 0.006 120.668 120.570 0.152 0.000 2.478 118 I HA 0.426 4.595 4.170 -0.002 0.000 0.287 118 I C -1.228 174.998 176.117 0.182 0.000 1.042 118 I CA -0.634 60.750 61.300 0.139 0.000 1.067 118 I CB 1.904 39.975 38.000 0.119 0.000 1.233 118 I HN 0.022 nan 8.210 nan 0.000 0.431 119 H N 6.107 125.234 119.070 0.094 0.000 3.139 119 H HA 0.319 4.874 4.556 -0.001 0.000 0.325 119 H C -2.988 172.504 175.328 0.273 0.000 1.146 119 H CA -0.822 55.315 56.048 0.148 0.000 1.351 119 H CB 2.710 32.548 29.762 0.128 0.000 2.005 119 H HN 0.239 nan 8.280 nan 0.000 0.517 120 P HA 0.156 nan 4.420 nan 0.000 0.274 120 P C -0.891 176.633 177.300 0.373 0.000 1.246 120 P CA -0.471 62.792 63.100 0.272 0.000 0.795 120 P CB 1.113 32.865 31.700 0.086 0.000 1.006 121 V N 1.256 121.256 119.914 0.142 0.000 2.966 121 V HA 0.356 4.475 4.120 -0.002 0.000 0.317 121 V C -0.390 175.586 176.094 -0.197 0.000 1.070 121 V CA -0.600 61.531 62.300 -0.282 0.000 1.008 121 V CB 1.447 32.790 31.823 -0.801 0.000 1.070 121 V HN 0.654 nan 8.190 nan 0.000 0.457 122 C N 4.152 123.242 119.300 -0.350 0.000 2.382 122 C HA 0.573 5.032 4.460 -0.002 0.000 0.363 122 C C -0.170 174.713 174.990 -0.177 0.000 1.213 122 C CA -0.793 58.002 59.018 -0.371 0.000 2.363 122 C CB 0.690 27.872 27.740 -0.929 0.000 2.397 122 C HN 0.641 nan 8.230 nan 0.000 0.573 123 L N 4.610 125.831 121.223 -0.003 0.000 2.307 123 L HA 0.520 4.859 4.340 -0.002 0.000 0.282 123 L C -1.623 175.464 176.870 0.362 0.000 1.051 123 L CA -1.869 53.068 54.840 0.162 0.000 0.804 123 L CB 0.709 42.845 42.059 0.128 0.000 1.197 123 L HN 0.499 nan 8.230 nan 0.000 0.431 124 P HA 0.120 nan 4.420 nan 0.000 0.271 124 P C -1.400 176.035 177.300 0.225 0.000 1.238 124 P CA -0.170 63.098 63.100 0.279 0.000 0.794 124 P CB 0.659 32.410 31.700 0.084 0.000 0.959 125 D N -2.437 117.942 120.400 -0.035 0.000 2.523 125 D HA 0.251 4.890 4.640 -0.002 0.000 0.236 125 D C 1.088 177.201 176.300 -0.312 0.000 1.094 125 D CA -1.046 52.974 54.000 0.033 0.000 0.942 125 D CB 1.090 41.925 40.800 0.060 0.000 1.447 125 D HN 0.229 nan 8.370 nan 0.000 0.479 126 K N -0.213 120.132 120.400 -0.092 0.000 2.049 126 K HA -0.339 3.980 4.320 -0.002 0.000 0.219 126 K C 1.826 178.251 176.600 -0.291 0.000 1.056 126 K CA 2.417 58.615 56.287 -0.149 0.000 0.946 126 K CB -0.139 32.405 32.500 0.073 0.000 0.723 126 K HN 0.651 nan 8.250 nan 0.000 0.453 127 Q N -0.157 119.528 119.800 -0.192 0.000 2.083 127 Q HA -0.042 4.297 4.340 -0.002 0.000 0.198 127 Q C 0.436 176.280 176.000 -0.261 0.000 0.969 127 Q CA 1.063 56.757 55.803 -0.182 0.000 0.838 127 Q CB -1.095 27.576 28.738 -0.112 0.000 0.900 127 Q HN 0.117 nan 8.270 nan 0.000 0.436 128 T N 3.044 117.399 114.554 -0.331 0.000 2.792 128 T HA 0.207 4.556 4.350 -0.002 0.000 0.286 128 T C 0.548 174.977 174.700 -0.452 0.000 0.970 128 T CA 0.431 62.265 62.100 -0.444 0.000 1.187 128 T CB 0.286 68.735 68.868 -0.698 0.000 0.915 128 T HN 0.353 nan 8.240 nan 0.000 0.529 129 L N 2.240 123.348 121.223 -0.191 0.000 2.099 129 L HA -0.144 4.195 4.340 -0.002 0.000 0.484 129 L C 0.672 177.314 176.870 -0.379 0.000 0.718 129 L CA 0.991 55.764 54.840 -0.113 0.000 3.119 129 L CB -1.259 40.722 42.059 -0.131 0.000 0.745 129 L HN 0.626 nan 8.230 nan 0.000 0.741 130 L N 2.631 123.468 121.223 -0.642 0.000 2.415 130 L HA 0.221 4.560 4.340 -0.002 0.000 0.269 130 L C -0.071 176.215 176.870 -0.974 0.000 1.244 130 L CA 0.178 54.607 54.840 -0.685 0.000 1.113 130 L CB -0.482 41.259 42.059 -0.531 0.000 1.352 130 L HN 0.210 nan 8.230 nan 0.000 0.433 131 H N 1.213 119.939 119.070 -0.573 0.000 2.851 131 H HA 0.430 4.985 4.556 -0.001 0.000 0.372 131 H C -0.255 174.823 175.328 -0.416 0.000 1.158 131 H CA -1.008 54.655 56.048 -0.641 0.000 1.159 131 H CB 1.874 30.947 29.762 -1.147 0.000 1.757 131 H HN 0.437 nan 8.280 nan 0.000 0.546 132 A N 0.701 123.447 122.820 -0.122 0.000 2.546 132 A HA 0.409 4.729 4.320 -0.002 0.000 0.243 132 A C 1.414 179.041 177.584 0.072 0.000 1.063 132 A CA 1.155 53.168 52.037 -0.040 0.000 0.757 132 A CB -0.598 18.375 19.000 -0.045 0.000 0.991 132 A HN 1.128 nan 8.150 nan 0.000 0.503 133 G N 1.381 110.252 108.800 0.119 0.000 2.308 133 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.221 133 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.221 133 G C 0.071 175.152 174.900 0.302 0.000 1.032 133 G CA 0.066 45.281 45.100 0.191 0.000 0.623 133 G HN 0.690 nan 8.290 nan 0.000 0.506 134 F N 2.671 122.624 119.950 0.005 0.000 2.529 134 F HA 0.481 5.008 4.527 -0.001 0.000 0.365 134 F C 1.183 176.984 175.800 0.001 0.000 1.102 134 F CA -0.432 57.570 58.000 0.004 0.000 1.271 134 F CB 0.758 39.763 39.000 0.008 0.000 1.120 134 F HN -0.022 nan 8.300 nan 0.000 0.579 135 K N 2.119 122.569 120.400 0.083 0.000 2.201 135 K HA 0.549 4.869 4.320 -0.002 0.000 0.278 135 K C 0.476 177.073 176.600 -0.005 0.000 1.027 135 K CA -0.422 55.885 56.287 0.034 0.000 0.909 135 K CB 1.315 33.812 32.500 -0.005 0.000 1.062 135 K HN 0.828 nan 8.250 nan 0.000 0.465 136 G N 1.644 110.383 108.800 -0.102 0.000 2.705 136 G HA2 0.518 4.477 3.960 -0.002 0.000 0.299 136 G HA3 0.518 4.477 3.960 -0.002 0.000 0.299 136 G C -1.146 173.421 174.900 -0.554 0.000 1.315 136 G CA -0.571 44.227 45.100 -0.504 0.000 1.045 136 G HN 0.564 nan 8.290 nan 0.000 0.517 137 R N -0.910 119.186 120.500 -0.674 0.000 2.574 137 R HA 0.577 4.916 4.340 -0.002 0.000 0.288 137 R C -1.813 174.286 176.300 -0.336 0.000 1.004 137 R CA -0.460 55.435 56.100 -0.342 0.000 0.895 137 R CB 2.180 32.415 30.300 -0.108 0.000 1.191 137 R HN 0.358 nan 8.270 nan 0.000 0.444 138 V N 2.838 122.655 119.914 -0.162 0.000 2.628 138 V HA 0.600 4.719 4.120 -0.002 0.000 0.306 138 V C -0.330 175.762 176.094 -0.005 0.000 1.045 138 V CA -0.586 61.708 62.300 -0.009 0.000 0.905 138 V CB 2.010 33.908 31.823 0.125 0.000 0.997 138 V HN 0.994 nan 8.190 nan 0.000 0.436 139 T N 0.404 114.972 114.554 0.024 0.000 2.912 139 T HA 0.925 5.274 4.350 -0.002 0.000 0.299 139 T C -0.234 174.459 174.700 -0.012 0.000 1.052 139 T CA -0.327 61.748 62.100 -0.042 0.000 0.996 139 T CB 2.053 70.876 68.868 -0.075 0.000 1.070 139 T HN 1.312 nan 8.240 nan 0.000 0.465 140 G N -0.125 108.621 108.800 -0.090 0.000 2.495 140 G HA2 0.482 4.441 3.960 -0.002 0.000 0.294 140 G HA3 0.482 4.441 3.960 -0.002 0.000 0.294 140 G C -1.609 173.249 174.900 -0.070 0.000 1.397 140 G CA -0.747 44.353 45.100 -0.000 0.000 0.790 140 G HN 0.640 nan 8.290 nan 0.000 0.486 141 W N 1.060 122.353 121.300 -0.013 0.000 2.467 141 W HA 0.382 5.041 4.660 -0.001 0.000 0.369 141 W C 0.856 177.365 176.519 -0.015 0.000 0.938 141 W CA -0.079 57.258 57.345 -0.014 0.000 1.845 141 W CB 1.048 30.481 29.460 -0.045 0.000 1.167 141 W HN 0.835 nan 8.180 nan 0.000 0.558 142 G N 0.958 109.855 108.800 0.162 0.000 2.553 142 G HA2 0.072 4.031 3.960 -0.002 0.000 0.278 142 G HA3 0.072 4.031 3.960 -0.002 0.000 0.278 142 G C -0.022 174.928 174.900 0.085 0.000 1.349 142 G CA -0.613 44.548 45.100 0.102 0.000 1.037 142 G HN 0.053 nan 8.290 nan 0.000 0.508 143 N N -0.780 117.957 118.700 0.061 0.000 2.454 143 N HA 0.080 4.819 4.740 -0.002 0.000 0.254 143 N C 1.224 176.761 175.510 0.046 0.000 1.228 143 N CA -0.128 52.954 53.050 0.054 0.000 0.900 143 N CB 1.110 39.623 38.487 0.043 0.000 1.089 143 N HN 0.376 nan 8.380 nan 0.000 0.449 144 R N 1.148 121.675 120.500 0.045 0.000 2.299 144 R HA 0.077 4.416 4.340 -0.002 0.000 0.197 144 R C 0.428 176.749 176.300 0.035 0.000 0.971 144 R CA 0.560 56.682 56.100 0.036 0.000 1.030 144 R CB 0.165 30.485 30.300 0.034 0.000 0.932 144 R HN 0.512 nan 8.270 nan 0.000 0.477 145 R N 0.789 121.313 120.500 0.039 0.000 2.604 145 R HA 0.085 4.424 4.340 -0.002 0.000 0.270 145 R C -1.354 174.973 176.300 0.046 0.000 1.052 145 R CA -0.518 55.608 56.100 0.042 0.000 0.902 145 R CB 1.523 31.849 30.300 0.044 0.000 1.233 145 R HN -0.041 nan 8.270 nan 0.000 0.455 146 E N 2.307 122.535 120.200 0.048 0.000 2.603 146 E HA -0.051 4.298 4.350 -0.002 0.000 0.242 146 E C -0.136 176.518 176.600 0.088 0.000 1.083 146 E CA 0.727 57.157 56.400 0.050 0.000 0.950 146 E CB 0.458 30.199 29.700 0.068 0.000 0.952 146 E HN 0.510 nan 8.360 nan 0.000 0.498 147 T N 1.495 116.093 114.554 0.073 0.000 3.591 147 T HA 0.062 4.411 4.350 -0.002 0.000 0.232 147 T C 0.639 175.456 174.700 0.194 0.000 1.116 147 T CA -0.681 61.487 62.100 0.112 0.000 1.063 147 T CB -0.449 68.466 68.868 0.079 0.000 1.227 147 T HN 0.604 nan 8.240 nan 0.000 0.685 148 W N 1.735 123.050 121.300 0.025 0.000 2.747 148 W HA -0.044 4.615 4.660 -0.002 0.000 0.244 148 W C 1.390 177.921 176.519 0.020 0.000 1.270 148 W CA 0.106 57.465 57.345 0.023 0.000 1.333 148 W CB 0.057 29.531 29.460 0.022 0.000 1.139 148 W HN 0.815 nan 8.180 nan 0.000 0.662 149 E N -0.725 119.497 120.200 0.037 0.000 3.357 149 E HA -0.478 3.871 4.350 -0.002 0.000 0.416 149 E C 1.052 177.680 176.600 0.047 0.000 1.565 149 E CA 3.462 59.886 56.400 0.040 0.000 1.422 149 E CB -1.361 28.360 29.700 0.036 0.000 1.536 149 E HN 0.524 nan 8.360 nan 0.000 0.459 150 V N -1.573 118.370 119.914 0.048 0.000 3.153 150 V HA -0.265 3.854 4.120 -0.002 0.000 0.155 150 V C -0.251 175.884 176.094 0.068 0.000 0.506 150 V CA 2.312 64.645 62.300 0.055 0.000 1.138 150 V CB -1.519 30.336 31.823 0.053 0.000 1.302 150 V HN 0.397 nan 8.190 nan 0.000 1.024 151 Q N -0.465 119.379 119.800 0.074 0.000 2.771 151 Q HA 0.489 4.828 4.340 -0.002 0.000 0.247 151 Q C -2.566 173.507 176.000 0.121 0.000 0.986 151 Q CA -1.523 54.340 55.803 0.099 0.000 0.713 151 Q CB 1.433 30.223 28.738 0.087 0.000 1.241 151 Q HN 0.508 nan 8.270 nan 0.000 0.488 152 P HA 0.026 nan 4.420 nan 0.000 0.266 152 P C 0.354 177.806 177.300 0.254 0.000 1.215 152 P CA 0.402 63.598 63.100 0.159 0.000 0.763 152 P CB 0.695 32.476 31.700 0.135 0.000 0.806 153 S N 0.797 116.605 115.700 0.179 0.000 2.575 153 S HA 0.204 4.673 4.470 -0.002 0.000 0.215 153 S C 0.572 175.311 174.600 0.232 0.000 0.966 153 S CA -0.165 58.156 58.200 0.202 0.000 0.911 153 S CB 0.091 63.359 63.200 0.113 0.000 0.780 153 S HN 0.242 nan 8.310 nan 0.000 0.514 154 V N 1.582 121.594 119.914 0.164 0.000 3.012 154 V HA 0.393 4.512 4.120 -0.002 0.000 0.307 154 V C -0.655 175.328 176.094 -0.184 0.000 1.166 154 V CA -1.188 61.152 62.300 0.066 0.000 0.974 154 V CB 2.257 34.087 31.823 0.011 0.000 1.040 154 V HN 0.344 nan 8.190 nan 0.000 0.428 155 L N 4.019 124.964 121.223 -0.463 0.000 2.514 155 L HA 0.231 4.570 4.340 -0.002 0.000 0.280 155 L C 0.100 176.681 176.870 -0.482 0.000 1.223 155 L CA 0.931 55.205 54.840 -0.944 0.000 0.864 155 L CB 0.412 41.871 42.059 -0.999 0.000 1.118 155 L HN 0.646 nan 8.230 nan 0.000 0.494 156 Q N 4.673 124.213 119.800 -0.432 0.000 2.256 156 Q HA 0.542 4.881 4.340 -0.002 0.000 0.257 156 Q C -0.932 174.963 176.000 -0.174 0.000 0.936 156 Q CA -0.685 54.984 55.803 -0.223 0.000 0.903 156 Q CB 2.034 30.688 28.738 -0.139 0.000 1.263 156 Q HN 0.562 nan 8.270 nan 0.000 0.440 157 V N -0.083 119.760 119.914 -0.118 0.000 2.667 157 V HA 0.803 4.922 4.120 -0.002 0.000 0.308 157 V C -0.211 175.861 176.094 -0.037 0.000 1.048 157 V CA -0.966 61.284 62.300 -0.084 0.000 0.928 157 V CB 2.001 33.778 31.823 -0.077 0.000 1.004 157 V HN 0.501 nan 8.190 nan 0.000 0.444 158 V N 2.371 122.273 119.914 -0.020 0.000 2.817 158 V HA 0.510 4.629 4.120 -0.002 0.000 0.303 158 V C -1.413 174.682 176.094 0.001 0.000 1.151 158 V CA -0.454 61.858 62.300 0.019 0.000 0.929 158 V CB 2.352 34.207 31.823 0.052 0.000 1.030 158 V HN 1.013 nan 8.190 nan 0.000 0.427 159 N N 6.641 125.356 118.700 0.026 0.000 2.426 159 N HA 0.652 5.391 4.740 -0.002 0.000 0.275 159 N C -1.085 174.438 175.510 0.021 0.000 1.019 159 N CA -0.167 52.879 53.050 -0.007 0.000 0.941 159 N CB 2.022 40.525 38.487 0.027 0.000 1.123 159 N HN 0.575 nan 8.380 nan 0.000 0.486 160 L N 2.986 124.174 121.223 -0.058 0.000 2.408 160 L HA 0.546 4.886 4.340 -0.002 0.000 0.268 160 L C -2.306 174.511 176.870 -0.088 0.000 0.986 160 L CA -1.917 52.862 54.840 -0.102 0.000 0.820 160 L CB 2.989 45.056 42.059 0.013 0.000 1.303 160 L HN 0.235 nan 8.230 nan 0.000 0.411 161 P HA 0.245 nan 4.420 nan 0.000 0.276 161 P C -0.983 176.324 177.300 0.011 0.000 1.244 161 P CA -0.465 62.592 63.100 -0.072 0.000 0.801 161 P CB 1.099 32.716 31.700 -0.139 0.000 1.006 162 L N 1.257 122.516 121.223 0.060 0.000 2.349 162 L HA 0.320 4.659 4.340 -0.002 0.000 0.275 162 L C 0.400 177.238 176.870 -0.054 0.000 1.115 162 L CA -0.672 54.168 54.840 0.000 0.000 0.820 162 L CB 0.703 42.727 42.059 -0.059 0.000 1.135 162 L HN 0.105 nan 8.230 nan 0.000 0.445 163 V N 1.959 121.802 119.914 -0.119 0.000 2.581 163 V HA 0.228 4.348 4.120 -0.002 0.000 0.303 163 V C 0.015 176.004 176.094 -0.174 0.000 1.041 163 V CA -1.009 61.176 62.300 -0.193 0.000 0.907 163 V CB 1.764 33.343 31.823 -0.407 0.000 0.994 163 V HN 0.757 nan 8.190 nan 0.000 0.442 164 E N 4.125 124.240 120.200 -0.141 0.000 2.414 164 E HA -0.002 4.347 4.350 -0.002 0.000 0.263 164 E C 0.925 177.466 176.600 -0.099 0.000 1.000 164 E CA -0.278 56.063 56.400 -0.098 0.000 0.914 164 E CB 1.020 30.680 29.700 -0.065 0.000 0.948 164 E HN 0.616 nan 8.360 nan 0.000 0.444 165 R N 3.115 123.585 120.500 -0.051 0.000 2.133 165 R HA -0.187 4.153 4.340 -0.002 0.000 0.245 165 R C -0.805 175.497 176.300 0.003 0.000 1.137 165 R CA 2.429 58.525 56.100 -0.007 0.000 0.947 165 R CB -1.184 29.130 30.300 0.023 0.000 0.865 165 R HN 0.407 nan 8.270 nan 0.000 0.437 166 P HA -0.106 nan 4.420 nan 0.000 0.217 166 P C 1.249 178.549 177.300 0.000 0.000 1.150 166 P CA 1.041 64.146 63.100 0.008 0.000 0.832 166 P CB 0.055 31.757 31.700 0.003 0.000 0.787 167 V N -0.538 119.347 119.914 -0.048 0.000 2.270 167 V HA -0.283 3.836 4.120 -0.002 0.000 0.245 167 V C 2.564 178.595 176.094 -0.106 0.000 1.043 167 V CA 1.972 64.220 62.300 -0.087 0.000 1.014 167 V CB -1.563 30.147 31.823 -0.188 0.000 0.645 167 V HN 0.199 nan 8.190 nan 0.000 0.447 168 c N 0.181 118.684 118.600 -0.161 0.000 2.376 168 c HA -0.241 4.328 4.570 -0.002 0.000 0.275 168 c C 2.801 177.040 174.090 0.248 0.000 1.200 168 c CA 1.500 57.812 56.329 -0.028 0.000 1.756 168 c CB -1.118 41.388 42.510 -0.006 0.000 2.050 168 c HN 0.562 nan 8.230 nan 0.000 0.460 169 K N 0.954 121.455 120.400 0.168 0.000 2.057 169 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 169 K C 2.083 178.758 176.600 0.125 0.000 1.050 169 K CA 1.613 57.990 56.287 0.149 0.000 0.935 169 K CB -0.370 32.187 32.500 0.096 0.000 0.715 169 K HN 0.490 nan 8.250 nan 0.000 0.439 170 A N 1.564 124.446 122.820 0.102 0.000 2.206 170 A HA -0.058 4.261 4.320 -0.002 0.000 0.211 170 A C 1.966 179.634 177.584 0.140 0.000 1.158 170 A CA 1.189 53.284 52.037 0.098 0.000 0.761 170 A CB -0.387 18.657 19.000 0.074 0.000 0.801 170 A HN 0.347 nan 8.150 nan 0.000 0.473 171 S N -1.906 113.916 115.700 0.203 0.000 2.558 171 S HA 0.187 4.656 4.470 -0.002 0.000 0.217 171 S C 0.604 175.346 174.600 0.235 0.000 0.975 171 S CA 0.695 59.060 58.200 0.275 0.000 0.912 171 S CB -0.247 63.243 63.200 0.484 0.000 0.776 171 S HN 0.463 nan 8.310 nan 0.000 0.526 172 T N 1.068 115.736 114.554 0.190 0.000 2.853 172 T HA 0.415 4.764 4.350 -0.002 0.000 0.311 172 T C 0.038 174.789 174.700 0.085 0.000 1.307 172 T CA -0.939 61.250 62.100 0.148 0.000 1.019 172 T CB 1.489 70.466 68.868 0.183 0.000 1.264 172 T HN 0.317 nan 8.240 nan 0.000 0.497 173 R N 2.091 122.622 120.500 0.052 0.000 2.310 173 R HA 0.355 4.694 4.340 -0.002 0.000 0.202 173 R C 0.371 176.659 176.300 -0.021 0.000 0.933 173 R CA -0.104 56.005 56.100 0.016 0.000 1.054 173 R CB -0.417 29.889 30.300 0.010 0.000 0.985 173 R HN 0.443 nan 8.270 nan 0.000 0.489 174 I N 1.779 122.328 120.570 -0.034 0.000 2.499 174 I HA 0.176 4.345 4.170 -0.002 0.000 0.296 174 I C 0.485 176.556 176.117 -0.077 0.000 0.992 174 I CA -0.960 60.275 61.300 -0.109 0.000 1.297 174 I CB 1.255 39.117 38.000 -0.231 0.000 1.410 174 I HN 0.048 nan 8.210 nan 0.000 0.507 175 R N 5.384 125.822 120.500 -0.103 0.000 2.298 175 R HA 0.475 4.814 4.340 -0.002 0.000 0.310 175 R C -1.314 174.961 176.300 -0.041 0.000 1.068 175 R CA -0.432 55.633 56.100 -0.059 0.000 0.957 175 R CB 0.463 30.720 30.300 -0.073 0.000 1.003 175 R HN 0.453 nan 8.270 nan 0.000 0.454 176 I N 3.807 124.390 120.570 0.022 0.000 2.378 176 I HA 0.192 4.361 4.170 -0.002 0.000 0.291 176 I C 0.458 176.630 176.117 0.093 0.000 0.992 176 I CA -0.225 61.128 61.300 0.089 0.000 1.154 176 I CB 2.046 40.149 38.000 0.171 0.000 1.315 176 I HN 0.677 nan 8.210 nan 0.000 0.448 177 T N -0.231 114.383 114.554 0.100 0.000 2.936 177 T HA 0.293 4.642 4.350 -0.002 0.000 0.282 177 T C 0.640 175.412 174.700 0.120 0.000 1.003 177 T CA -0.748 61.399 62.100 0.078 0.000 1.005 177 T CB 1.202 70.097 68.868 0.046 0.000 1.097 177 T HN 0.520 nan 8.240 nan 0.000 0.532 178 D N 0.631 121.084 120.400 0.089 0.000 2.403 178 D HA -0.077 4.562 4.640 -0.002 0.000 0.227 178 D C 0.901 177.276 176.300 0.125 0.000 0.995 178 D CA 0.517 54.579 54.000 0.103 0.000 0.928 178 D CB 0.007 40.830 40.800 0.038 0.000 0.887 178 D HN 0.445 nan 8.370 nan 0.000 0.529 179 N N 0.384 119.159 118.700 0.125 0.000 2.398 179 N HA 0.030 4.769 4.740 -0.002 0.000 0.188 179 N C 0.468 176.141 175.510 0.273 0.000 1.122 179 N CA 0.325 53.464 53.050 0.148 0.000 0.866 179 N CB 0.427 38.956 38.487 0.071 0.000 0.970 179 N HN 0.407 nan 8.380 nan 0.000 0.462 180 M N -0.692 119.096 119.600 0.314 0.000 2.531 180 M HA 0.538 5.017 4.480 -0.002 0.000 0.286 180 M C -1.256 175.244 176.300 0.335 0.000 1.232 180 M CA -1.156 54.324 55.300 0.301 0.000 0.877 180 M CB 2.376 35.156 32.600 0.300 0.000 1.726 180 M HN -0.149 nan 8.290 nan 0.000 0.463 181 F N 0.222 120.205 119.950 0.054 0.000 2.620 181 F HA 0.944 5.470 4.527 -0.002 0.000 0.320 181 F C -0.898 174.728 175.800 -0.290 0.000 1.069 181 F CA -1.203 56.724 58.000 -0.121 0.000 0.953 181 F CB 1.090 39.909 39.000 -0.302 0.000 1.322 181 F HN 1.020 nan 8.300 nan 0.000 0.479 182 c N 1.564 119.925 118.600 -0.398 0.000 2.667 182 c HA 1.021 5.590 4.570 -0.002 0.000 0.323 182 c C -0.613 173.300 174.090 -0.296 0.000 1.214 182 c CA -0.159 55.708 56.329 -0.771 0.000 1.721 182 c CB 0.727 42.312 42.510 -1.542 0.000 2.275 182 c HN 1.554 nan 8.230 nan 0.000 0.491 183 A N 1.674 124.412 122.820 -0.135 0.000 2.517 183 A HA 0.699 5.018 4.320 -0.002 0.000 0.297 183 A C -1.511 176.160 177.584 0.145 0.000 1.050 183 A CA -0.426 51.617 52.037 0.011 0.000 0.694 183 A CB 0.559 19.560 19.000 0.001 0.000 1.277 183 A HN 0.900 nan 8.150 nan 0.000 0.400 184 Y N 1.398 121.787 120.300 0.148 0.000 2.346 184 Y HA 0.237 4.785 4.550 -0.002 0.000 0.330 184 Y C 1.522 177.503 175.900 0.136 0.000 1.178 184 Y CA 0.372 58.551 58.100 0.132 0.000 1.331 184 Y CB 1.090 39.590 38.460 0.067 0.000 1.253 184 Y HN 0.741 nan 8.280 nan 0.000 0.529 185 K N 1.602 122.209 120.400 0.345 0.000 2.426 185 K HA 0.025 4.344 4.320 -0.002 0.000 0.193 185 K C 0.041 176.744 176.600 0.173 0.000 1.028 185 K CA 0.092 56.547 56.287 0.280 0.000 1.047 185 K CB 0.053 32.710 32.500 0.262 0.000 0.821 185 K HN 0.624 nan 8.250 nan 0.000 0.513 186 K N 1.119 121.295 120.400 -0.373 0.000 2.734 186 K HA -0.266 4.054 4.320 -0.002 0.000 0.553 186 K C -0.275 175.994 176.600 -0.552 0.000 2.461 186 K CA 1.178 57.088 56.287 -0.628 0.000 1.892 186 K CB -0.072 31.712 32.500 -1.193 0.000 1.781 186 K HN 0.237 nan 8.250 nan 0.000 0.604 187 R N -0.408 119.912 120.500 -0.300 0.000 2.922 187 R HA 0.810 5.149 4.340 -0.002 0.000 0.256 187 R C -0.344 176.033 176.300 0.128 0.000 1.138 187 R CA -0.835 55.258 56.100 -0.012 0.000 0.995 187 R CB 2.124 32.421 30.300 -0.006 0.000 1.226 187 R HN 0.821 nan 8.270 nan 0.000 0.481 188 G N 0.652 109.549 108.800 0.161 0.000 2.301 188 G HA2 0.303 4.262 3.960 -0.002 0.000 0.290 188 G HA3 0.303 4.262 3.960 -0.002 0.000 0.290 188 G C -2.064 172.921 174.900 0.142 0.000 1.669 188 G CA -0.591 44.602 45.100 0.155 0.000 0.945 188 G HN 0.547 nan 8.290 nan 0.000 0.710 189 D N -0.572 119.890 120.400 0.104 0.000 2.725 189 D HA 0.761 5.400 4.640 -0.002 0.000 0.292 189 D C -0.136 176.214 176.300 0.083 0.000 1.288 189 D CA 0.564 54.621 54.000 0.095 0.000 0.784 189 D CB 1.700 42.532 40.800 0.054 0.000 1.308 189 D HN 1.185 nan 8.370 nan 0.000 0.429 190 A N -0.029 122.838 122.820 0.078 0.000 2.294 190 A HA 0.762 5.081 4.320 -0.002 0.000 0.330 190 A C -0.133 177.468 177.584 0.028 0.000 1.133 190 A CA -0.337 51.739 52.037 0.065 0.000 0.836 190 A CB 1.148 20.197 19.000 0.082 0.000 1.190 190 A HN 0.622 nan 8.150 nan 0.000 0.492 191 c N -0.221 118.397 118.600 0.028 0.000 3.387 191 c HA 0.631 5.200 4.570 -0.002 0.000 0.361 191 c C -0.700 173.399 174.090 0.014 0.000 3.137 191 c CA -0.276 56.061 56.329 0.012 0.000 1.405 191 c CB 1.179 43.699 42.510 0.017 0.000 3.576 191 c HN 0.941 nan 8.230 nan 0.000 0.496 192 E N 0.976 121.179 120.200 0.005 0.000 2.265 192 E HA 0.405 4.754 4.350 -0.002 0.000 0.272 192 E C 0.550 177.167 176.600 0.029 0.000 1.067 192 E CA 0.793 57.198 56.400 0.009 0.000 0.900 192 E CB 0.102 29.794 29.700 -0.012 0.000 1.017 192 E HN 1.478 nan 8.360 nan 0.000 0.431 193 G N 3.921 112.742 108.800 0.035 0.000 2.211 193 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.201 193 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.201 193 G C 0.374 175.308 174.900 0.056 0.000 0.997 193 G CA 0.098 45.217 45.100 0.032 0.000 0.652 193 G HN 0.536 nan 8.290 nan 0.000 0.500 194 D N 0.923 121.364 120.400 0.070 0.000 2.367 194 D HA 0.162 4.801 4.640 -0.002 0.000 0.207 194 D C 1.794 178.153 176.300 0.098 0.000 1.034 194 D CA 0.933 54.985 54.000 0.088 0.000 0.861 194 D CB 0.408 41.257 40.800 0.081 0.000 0.943 194 D HN 0.657 nan 8.370 nan 0.000 0.515 195 S N -0.766 114.996 115.700 0.103 0.000 2.579 195 S HA 0.378 4.847 4.470 -0.002 0.000 0.275 195 S C 1.463 176.125 174.600 0.104 0.000 1.345 195 S CA 0.396 58.682 58.200 0.143 0.000 1.031 195 S CB 1.698 65.061 63.200 0.271 0.000 0.892 195 S HN 0.325 nan 8.310 nan 0.000 0.529 196 G N 1.709 110.574 108.800 0.108 0.000 2.284 196 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.247 196 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.247 196 G C 0.607 175.583 174.900 0.127 0.000 1.012 196 G CA 0.139 45.282 45.100 0.071 0.000 0.618 196 G HN 1.460 nan 8.290 nan 0.000 0.521 197 G N 1.003 109.893 108.800 0.150 0.000 2.651 197 G HA2 0.596 4.555 3.960 -0.002 0.000 0.260 197 G HA3 0.596 4.555 3.960 -0.002 0.000 0.260 197 G C -1.953 173.086 174.900 0.232 0.000 1.216 197 G CA -0.178 45.031 45.100 0.182 0.000 0.913 197 G HN 0.400 nan 8.290 nan 0.000 0.535 198 P HA 0.315 nan 4.420 nan 0.000 0.286 198 P C -1.507 175.961 177.300 0.280 0.000 1.261 198 P CA -0.494 62.767 63.100 0.268 0.000 0.821 198 P CB 1.552 33.401 31.700 0.249 0.000 1.013 199 F N 4.304 124.351 119.950 0.161 0.000 2.382 199 F HA 0.386 4.911 4.527 -0.002 0.000 0.361 199 F C -0.619 175.242 175.800 0.102 0.000 1.109 199 F CA -0.649 57.404 58.000 0.089 0.000 1.031 199 F CB 0.794 39.798 39.000 0.007 0.000 1.234 199 F HN 0.163 nan 8.300 nan 0.000 0.445 200 V N 3.900 123.779 119.914 -0.059 0.000 2.919 200 V HA 0.714 4.833 4.120 -0.002 0.000 0.316 200 V C -0.656 175.501 176.094 0.105 0.000 1.077 200 V CA -0.974 61.379 62.300 0.089 0.000 0.977 200 V CB 2.139 34.001 31.823 0.065 0.000 1.039 200 V HN 0.757 nan 8.190 nan 0.000 0.441 201 M N 2.206 121.945 119.600 0.231 0.000 2.386 201 M HA 0.512 4.991 4.480 -0.002 0.000 0.293 201 M C -0.859 175.504 176.300 0.105 0.000 1.120 201 M CA -0.538 54.860 55.300 0.164 0.000 0.909 201 M CB 2.567 35.221 32.600 0.089 0.000 1.661 201 M HN 0.804 nan 8.290 nan 0.000 0.452 202 K N 1.271 121.543 120.400 -0.214 0.000 2.297 202 K HA 0.341 4.660 4.320 -0.002 0.000 0.286 202 K C 0.209 176.623 176.600 -0.311 0.000 1.053 202 K CA -0.070 55.856 56.287 -0.603 0.000 0.940 202 K CB 1.414 33.119 32.500 -1.325 0.000 1.019 202 K HN 0.724 nan 8.250 nan 0.000 0.475 203 S N 3.417 119.001 115.700 -0.193 0.000 2.371 203 S HA -0.086 4.383 4.470 -0.002 0.000 0.159 203 S C 0.579 175.088 174.600 -0.151 0.000 1.281 203 S CA 1.016 59.125 58.200 -0.150 0.000 2.161 203 S CB -0.238 62.899 63.200 -0.106 0.000 0.406 203 S HN 1.009 nan 8.310 nan 0.000 0.374 204 N N 1.395 120.085 118.700 -0.017 0.000 2.339 204 N HA -0.323 4.416 4.740 -0.002 0.000 0.233 204 N C 0.121 175.627 175.510 -0.007 0.000 1.347 204 N CA 1.940 54.995 53.050 0.008 0.000 0.817 204 N CB -2.044 36.476 38.487 0.055 0.000 1.269 204 N HN 0.702 nan 8.380 nan 0.000 0.608 205 N N -2.370 116.299 118.700 -0.053 0.000 2.882 205 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 205 N C -1.162 174.281 175.510 -0.112 0.000 1.079 205 N CA 1.200 54.191 53.050 -0.097 0.000 0.800 205 N CB -0.767 37.688 38.487 -0.052 0.000 1.124 205 N HN 0.722 nan 8.380 nan 0.000 0.557 206 R N -0.971 119.489 120.500 -0.066 0.000 2.732 206 R HA 0.484 4.823 4.340 -0.002 0.000 0.278 206 R C -0.647 175.605 176.300 -0.081 0.000 0.976 206 R CA -0.569 55.505 56.100 -0.043 0.000 0.963 206 R CB 0.796 31.095 30.300 -0.003 0.000 1.150 206 R HN 0.098 nan 8.270 nan 0.000 0.478 207 W N 1.495 122.723 121.300 -0.119 0.000 2.390 207 W HA 0.325 4.984 4.660 -0.001 0.000 0.312 207 W C -0.651 175.658 176.519 -0.350 0.000 1.123 207 W CA -0.191 57.046 57.345 -0.180 0.000 1.202 207 W CB 0.738 29.975 29.460 -0.372 0.000 1.251 207 W HN 0.369 nan 8.180 nan 0.000 0.511 208 Y N 1.387 121.694 120.300 0.012 0.000 2.376 208 Y HA 0.210 4.759 4.550 -0.002 0.000 0.340 208 Y C 0.145 176.037 175.900 -0.014 0.000 0.965 208 Y CA -1.491 56.589 58.100 -0.034 0.000 1.078 208 Y CB 1.801 40.248 38.460 -0.022 0.000 1.193 208 Y HN 0.331 nan 8.280 nan 0.000 0.452 209 Q N 3.756 123.616 119.800 0.100 0.000 2.361 209 Q HA 0.199 4.538 4.340 -0.002 0.000 0.250 209 Q C -0.004 176.135 176.000 0.232 0.000 1.023 209 Q CA -0.276 55.608 55.803 0.133 0.000 0.915 209 Q CB 0.593 29.378 28.738 0.078 0.000 1.238 209 Q HN 0.763 nan 8.270 nan 0.000 0.451 210 M N 2.179 121.950 119.600 0.284 0.000 2.501 210 M HA 0.293 4.772 4.480 -0.002 0.000 0.261 210 M C 0.686 177.175 176.300 0.315 0.000 1.129 210 M CA 0.523 55.962 55.300 0.233 0.000 1.126 210 M CB 0.389 33.055 32.600 0.110 0.000 1.359 210 M HN 0.619 nan 8.290 nan 0.000 0.471 211 G N 0.389 109.465 108.800 0.459 0.000 2.682 211 G HA2 0.712 4.671 3.960 -0.002 0.000 0.290 211 G HA3 0.712 4.671 3.960 -0.002 0.000 0.290 211 G C -1.637 173.512 174.900 0.414 0.000 1.425 211 G CA -0.604 44.786 45.100 0.483 0.000 0.807 211 G HN 0.114 nan 8.290 nan 0.000 0.482 212 I N -0.005 120.770 120.570 0.342 0.000 2.608 212 I HA 0.352 4.521 4.170 -0.002 0.000 0.295 212 I C -0.130 176.142 176.117 0.258 0.000 1.049 212 I CA -1.136 60.339 61.300 0.292 0.000 1.063 212 I CB 2.555 40.680 38.000 0.208 0.000 1.248 212 I HN 0.197 nan 8.210 nan 0.000 0.424 213 V N 4.268 124.317 119.914 0.226 0.000 2.479 213 V HA 0.093 4.212 4.120 -0.002 0.000 0.281 213 V C 0.684 176.783 176.094 0.008 0.000 1.031 213 V CA 0.553 62.849 62.300 -0.007 0.000 1.038 213 V CB 0.896 32.769 31.823 0.085 0.000 0.981 213 V HN 0.970 nan 8.190 nan 0.000 0.478 214 S N 4.971 120.586 115.700 -0.141 0.000 3.142 214 S HA 0.349 4.818 4.470 -0.002 0.000 0.223 214 S C -0.006 174.616 174.600 0.036 0.000 0.939 214 S CA 0.031 58.283 58.200 0.086 0.000 0.826 214 S CB 0.529 63.789 63.200 0.099 0.000 0.823 214 S HN 0.874 nan 8.310 nan 0.000 0.612 215 W N -0.080 121.111 121.300 -0.183 0.000 2.923 215 W HA 0.629 5.289 4.660 -0.001 0.000 0.373 215 W C -0.570 175.907 176.519 -0.070 0.000 1.205 215 W CA -0.483 56.760 57.345 -0.170 0.000 1.180 215 W CB 0.347 29.688 29.460 -0.199 0.000 1.477 215 W HN 0.645 nan 8.180 nan 0.000 0.581 216 G N 0.335 109.247 108.800 0.187 0.000 2.368 216 G HA2 0.419 4.378 3.960 -0.002 0.000 0.293 216 G HA3 0.419 4.378 3.960 -0.002 0.000 0.293 216 G C -1.933 173.115 174.900 0.246 0.000 1.467 216 G CA -0.909 44.243 45.100 0.086 0.000 0.804 216 G HN 0.519 nan 8.290 nan 0.000 0.535 220 c N 0.769 119.359 118.600 -0.016 0.000 3.290 220 c HA 0.815 5.384 4.570 -0.002 0.000 0.206 220 c C 0.244 174.341 174.090 0.011 0.000 1.639 220 c CA -0.629 55.697 56.329 -0.005 0.000 1.408 220 c CB -1.610 40.899 42.510 -0.002 0.000 2.197 220 c HN 0.616 nan 8.230 nan 0.000 0.508 221 R N 0.057 120.550 120.500 -0.011 0.000 2.833 221 R HA 0.189 4.528 4.340 -0.002 0.000 0.259 221 R C -2.111 174.161 176.300 -0.046 0.000 1.047 221 R CA -0.760 55.337 56.100 -0.005 0.000 0.916 221 R CB 0.717 31.029 30.300 0.019 0.000 1.259 221 R HN 0.173 nan 8.270 nan 0.000 0.482 222 D N 0.554 120.938 120.400 -0.026 0.000 2.424 222 D HA 0.247 4.887 4.640 -0.002 0.000 0.244 222 D C 1.367 177.631 176.300 -0.059 0.000 1.134 222 D CA 1.963 55.938 54.000 -0.040 0.000 0.881 222 D CB 1.034 41.831 40.800 -0.005 0.000 1.191 222 D HN 0.762 nan 8.370 nan 0.000 0.445 223 G N 1.758 110.495 108.800 -0.105 0.000 2.184 223 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.264 223 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.264 223 G C 0.408 175.212 174.900 -0.161 0.000 0.975 223 G CA 0.449 45.507 45.100 -0.071 0.000 0.642 223 G HN 0.493 nan 8.290 nan 0.000 0.536 224 K N -0.863 119.322 120.400 -0.358 0.000 2.328 224 K HA 0.738 5.057 4.320 -0.002 0.000 0.246 224 K C -0.982 175.186 176.600 -0.720 0.000 0.955 224 K CA -0.859 55.238 56.287 -0.317 0.000 0.817 224 K CB 1.475 33.938 32.500 -0.061 0.000 1.208 224 K HN 0.151 nan 8.250 nan 0.000 0.432 225 Y N -0.966 119.352 120.300 0.031 0.000 2.536 225 Y HA 0.469 5.018 4.550 -0.002 0.000 0.347 225 Y C 0.605 176.391 175.900 -0.190 0.000 1.000 225 Y CA -1.170 56.872 58.100 -0.097 0.000 1.051 225 Y CB 1.950 40.274 38.460 -0.226 0.000 1.259 225 Y HN 0.665 nan 8.280 nan 0.000 0.468 226 G N 1.015 109.761 108.800 -0.091 0.000 2.444 226 G HA2 0.466 4.425 3.960 -0.002 0.000 0.268 226 G HA3 0.466 4.425 3.960 -0.002 0.000 0.268 226 G C -1.475 173.018 174.900 -0.678 0.000 1.203 226 G CA -0.210 44.723 45.100 -0.278 0.000 0.835 226 G HN 0.333 nan 8.290 nan 0.000 0.543 227 F N 0.366 119.734 119.950 -0.970 0.000 2.421 227 F HA 0.525 5.052 4.527 -0.001 0.000 0.337 227 F C -0.317 174.766 175.800 -1.195 0.000 1.105 227 F CA -0.360 57.001 58.000 -1.065 0.000 1.049 227 F CB 1.837 39.909 39.000 -1.547 0.000 1.139 227 F HN 0.319 nan 8.300 nan 0.000 0.479 228 Y N 0.119 119.976 120.300 -0.738 0.000 2.485 228 Y HA 0.434 4.984 4.550 -0.001 0.000 0.345 228 Y C 0.204 175.810 175.900 -0.489 0.000 0.998 228 Y CA -1.229 56.419 58.100 -0.754 0.000 1.059 228 Y CB 1.752 39.309 38.460 -1.504 0.000 1.234 228 Y HN 0.376 nan 8.280 nan 0.000 0.461 229 T N 2.494 117.037 114.554 -0.019 0.000 2.761 229 T HA 0.010 4.359 4.350 -0.002 0.000 0.296 229 T C -0.247 174.626 174.700 0.289 0.000 0.934 229 T CA -0.337 61.850 62.100 0.145 0.000 1.091 229 T CB -0.220 68.745 68.868 0.161 0.000 0.896 229 T HN 0.445 nan 8.240 nan 0.000 0.515 230 H N 4.802 124.046 119.070 0.290 0.000 3.432 230 H HA 0.099 4.654 4.556 -0.002 0.000 0.252 230 H C 1.201 176.694 175.328 0.274 0.000 1.397 230 H CA -0.622 55.666 56.048 0.400 0.000 1.549 230 H CB -0.423 29.529 29.762 0.316 0.000 1.699 230 H HN 0.401 nan 8.280 nan 0.000 0.523 231 V N 5.479 125.678 119.914 0.476 0.000 2.282 231 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 231 V C 2.218 178.524 176.094 0.353 0.000 1.057 231 V CA 2.043 64.563 62.300 0.366 0.000 1.032 231 V CB -0.863 31.152 31.823 0.321 0.000 0.645 231 V HN 0.573 nan 8.190 nan 0.000 0.447 232 F N 0.627 120.759 119.950 0.304 0.000 2.161 232 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 232 F C 2.581 178.407 175.800 0.044 0.000 1.089 232 F CA 1.615 59.712 58.000 0.163 0.000 1.282 232 F CB -0.358 38.725 39.000 0.140 0.000 1.010 232 F HN -0.056 nan 8.300 nan 0.000 0.485 233 R N -0.089 120.313 120.500 -0.163 0.000 2.080 233 R HA -0.128 4.211 4.340 -0.002 0.000 0.236 233 R C 1.512 177.706 176.300 -0.178 0.000 1.137 233 R CA 1.161 57.078 56.100 -0.304 0.000 0.943 233 R CB -0.748 29.364 30.300 -0.314 0.000 0.846 233 R HN 0.205 nan 8.270 nan 0.000 0.431 234 L N 1.689 122.903 121.223 -0.014 0.000 2.672 234 L HA 0.041 4.380 4.340 -0.002 0.000 0.236 234 L C 1.611 178.553 176.870 0.120 0.000 1.186 234 L CA 0.595 55.502 54.840 0.112 0.000 0.977 234 L CB -0.722 41.462 42.059 0.208 0.000 1.203 234 L HN 0.005 nan 8.230 nan 0.000 0.448 235 K N 0.799 121.160 120.400 -0.065 0.000 2.283 235 K HA -0.144 4.176 4.320 -0.002 0.000 0.202 235 K C 1.717 178.281 176.600 -0.061 0.000 1.048 235 K CA 1.255 57.502 56.287 -0.067 0.000 0.948 235 K CB 0.276 32.632 32.500 -0.241 0.000 0.742 235 K HN 0.042 nan 8.250 nan 0.000 0.458 236 K N -0.948 119.417 120.400 -0.057 0.000 2.137 236 K HA -0.003 4.316 4.320 -0.002 0.000 0.202 236 K C 1.551 178.140 176.600 -0.018 0.000 1.052 236 K CA 1.231 57.488 56.287 -0.050 0.000 0.961 236 K CB -0.591 31.882 32.500 -0.046 0.000 0.741 236 K HN 0.321 nan 8.250 nan 0.000 0.452 237 W N 1.405 122.658 121.300 -0.079 0.000 2.388 237 W HA -0.025 4.634 4.660 -0.002 0.000 0.294 237 W C 1.183 177.621 176.519 -0.134 0.000 1.212 237 W CA 1.154 58.435 57.345 -0.106 0.000 1.271 237 W CB -0.017 29.388 29.460 -0.092 0.000 1.126 237 W HN -0.080 nan 8.180 nan 0.000 0.535 238 I N 0.703 121.161 120.570 -0.186 0.000 2.493 238 I HA -0.286 3.883 4.170 -0.002 0.000 0.254 238 I C 2.328 178.136 176.117 -0.514 0.000 1.160 238 I CA 1.266 62.298 61.300 -0.448 0.000 1.445 238 I CB -0.572 37.367 38.000 -0.101 0.000 1.086 238 I HN 0.159 nan 8.210 nan 0.000 0.433 239 Q N 0.602 120.191 119.800 -0.351 0.000 2.123 239 Q HA -0.183 4.156 4.340 -0.002 0.000 0.196 239 Q C 2.164 177.948 176.000 -0.360 0.000 0.958 239 Q CA 0.963 56.579 55.803 -0.310 0.000 0.841 239 Q CB -0.012 28.615 28.738 -0.185 0.000 0.915 239 Q HN 0.227 nan 8.270 nan 0.000 0.455 240 K N 0.618 120.796 120.400 -0.370 0.000 2.147 240 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 240 K C 1.703 178.027 176.600 -0.461 0.000 1.049 240 K CA 0.886 56.968 56.287 -0.341 0.000 0.936 240 K CB -0.077 32.253 32.500 -0.283 0.000 0.722 240 K HN -0.025 nan 8.250 nan 0.000 0.446 241 V N 0.668 120.149 119.914 -0.722 0.000 2.548 241 V HA -0.106 4.013 4.120 -0.002 0.000 0.249 241 V C 1.758 177.392 176.094 -0.766 0.000 1.055 241 V CA 1.472 63.270 62.300 -0.837 0.000 1.065 241 V CB -0.307 30.782 31.823 -1.224 0.000 0.681 241 V HN 0.283 nan 8.190 nan 0.000 0.462 242 I N -0.318 119.803 120.570 -0.748 0.000 3.793 242 I HA 0.156 4.325 4.170 -0.002 0.000 0.315 242 I C -0.084 175.830 176.117 -0.338 0.000 1.275 242 I CA 0.268 61.169 61.300 -0.664 0.000 1.214 242 I CB -0.086 37.397 38.000 -0.862 0.000 1.018 242 I HN 0.328 nan 8.210 nan 0.000 0.439 243 D N 0.000 120.226 120.400 -0.289 0.000 6.856 243 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 243 D CA 0.000 53.894 54.000 -0.177 0.000 0.868 243 D CB 0.000 40.703 40.800 -0.161 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683