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 3gmp_1_A DATA FIRST_RESID 7 DATA SEQUENCE NYTFRCLQMS SFANRSWSRT DSVVWLGDLQ THRWSNDSAT ISFTKPWSQG DATA SEQUENCE KLSNQQWEKL QHMFQVYRVS FTRDIQELVK MMSPKEDYPI EIQLSAGcEM DATA SEQUENCE YPGNASESFL HVAFQGKYVV RFWGTSWQTV PGAPSWLDLP IKVLNADQGT DATA SEQUENCE SATVQMLLND TcPLFVRGLL EAGKSDLEKQ EKPVAWLSSX XXXXXXHRQL DATA SEQUENCE VcHVSGFYPK PVWVMWMRGD QEQQGTHRGD FLPNADETWY LQATLDVEAG DATA SEQUENCE EEAGLAcRVK HSSLGGQDII LYWGS 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.402 175.510 -0.181 0.000 1.280 7 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 7 N CB 0.000 38.553 38.487 0.111 0.000 1.341 8 Y N -0.090 120.232 120.300 0.037 0.000 2.421 8 Y HA 0.533 5.294 4.550 0.352 0.000 0.339 8 Y C -0.125 175.833 175.900 0.097 0.000 0.996 8 Y CA -0.492 57.657 58.100 0.082 0.000 1.046 8 Y CB 2.410 40.926 38.460 0.093 0.000 1.226 8 Y HN 0.286 nan 8.280 nan 0.000 0.445 9 T N 4.387 119.129 114.554 0.314 0.000 2.779 9 T HA 0.328 4.890 4.350 0.352 0.000 0.280 9 T C -1.355 173.601 174.700 0.426 0.000 0.987 9 T CA -0.466 61.819 62.100 0.307 0.000 0.966 9 T CB 0.342 69.337 68.868 0.213 0.000 0.933 9 T HN 0.363 nan 8.240 nan 0.000 0.442 10 F N 4.163 124.280 119.950 0.279 0.000 2.404 10 F HA 0.546 5.286 4.527 0.355 0.000 0.354 10 F C 0.170 176.163 175.800 0.322 0.000 1.122 10 F CA -1.105 57.064 58.000 0.282 0.000 1.080 10 F CB 0.579 39.702 39.000 0.205 0.000 1.131 10 F HN 0.365 nan 8.300 nan 0.000 0.471 11 R N 5.566 126.008 120.500 -0.097 0.000 2.387 11 R HA 0.516 5.067 4.340 0.352 0.000 0.314 11 R C -1.448 174.712 176.300 -0.233 0.000 0.958 11 R CA -0.704 55.411 56.100 0.026 0.000 0.846 11 R CB 1.280 31.718 30.300 0.229 0.000 1.147 11 R HN 0.608 nan 8.270 nan 0.000 0.447 12 C N 5.083 124.272 119.300 -0.186 0.000 2.264 12 C HA 0.467 5.139 4.460 0.352 0.000 0.324 12 C C -0.052 174.957 174.990 0.033 0.000 1.267 12 C CA -0.773 58.160 59.018 -0.141 0.000 1.618 12 C CB -0.199 27.434 27.740 -0.178 0.000 2.278 12 C HN 0.633 nan 8.230 nan 0.000 0.499 13 L N 4.044 125.320 121.223 0.088 0.000 2.298 13 L HA 0.537 5.088 4.340 0.352 0.000 0.284 13 L C -0.092 176.841 176.870 0.106 0.000 1.013 13 L CA -0.094 54.828 54.840 0.138 0.000 0.824 13 L CB 1.027 43.212 42.059 0.211 0.000 1.221 13 L HN 0.681 nan 8.230 nan 0.000 0.418 14 Q N 5.599 125.457 119.800 0.097 0.000 2.316 14 Q HA 0.650 5.201 4.340 0.352 0.000 0.264 14 Q C -1.123 174.920 176.000 0.072 0.000 0.987 14 Q CA -0.789 55.049 55.803 0.058 0.000 0.852 14 Q CB 1.984 30.739 28.738 0.028 0.000 1.287 14 Q HN 0.674 nan 8.270 nan 0.000 0.448 15 M N 1.286 120.916 119.600 0.049 0.000 2.142 15 M HA 0.554 5.246 4.480 0.352 0.000 0.299 15 M C -1.498 174.830 176.300 0.047 0.000 0.960 15 M CA -0.693 54.654 55.300 0.079 0.000 0.920 15 M CB 1.928 34.580 32.600 0.087 0.000 1.541 15 M HN 0.293 nan 8.290 nan 0.000 0.429 16 S N 1.934 117.707 115.700 0.121 0.000 2.519 16 S HA 0.639 5.321 4.470 0.352 0.000 0.309 16 S C -0.559 174.098 174.600 0.095 0.000 1.100 16 S CA -0.597 57.646 58.200 0.072 0.000 1.059 16 S CB 2.001 65.406 63.200 0.341 0.000 1.008 16 S HN 0.721 nan 8.310 nan 0.000 0.478 17 S N 2.637 118.282 115.700 -0.092 0.000 2.478 17 S HA 0.600 5.281 4.470 0.352 0.000 0.312 17 S C -1.125 173.416 174.600 -0.098 0.000 1.094 17 S CA -0.558 57.693 58.200 0.085 0.000 1.081 17 S CB 0.263 63.603 63.200 0.235 0.000 1.007 17 S HN 0.542 nan 8.310 nan 0.000 0.475 18 F N 1.759 121.885 119.950 0.295 0.000 2.347 18 F HA 0.496 5.267 4.527 0.407 0.000 0.366 18 F C 1.002 176.913 175.800 0.184 0.000 1.107 18 F CA -0.902 57.252 58.000 0.256 0.000 1.058 18 F CB 1.019 40.261 39.000 0.403 0.000 1.236 18 F HN 0.732 nan 8.300 nan 0.000 0.456 19 A N 3.175 126.159 122.820 0.274 0.000 1.935 19 A HA 0.141 4.672 4.320 0.352 0.000 0.214 19 A C 0.522 177.981 177.584 -0.207 0.000 1.178 19 A CA 1.418 53.481 52.037 0.043 0.000 0.640 19 A CB -0.391 18.510 19.000 -0.165 0.000 0.825 19 A HN 0.829 nan 8.150 nan 0.000 0.447 20 N N -4.143 114.217 118.700 -0.566 0.000 3.373 20 N HA 0.203 5.154 4.740 0.352 0.000 0.275 20 N C -0.082 174.880 175.510 -0.913 0.000 1.489 20 N CA -0.600 51.924 53.050 -0.876 0.000 0.872 20 N CB 0.123 38.472 38.487 -0.229 0.000 1.555 20 N HN -0.093 nan 8.380 nan 0.000 0.500 21 R N -0.631 119.658 120.500 -0.351 0.000 2.159 21 R HA 0.026 4.578 4.340 0.352 0.000 0.237 21 R C 0.272 176.566 176.300 -0.010 0.000 1.131 21 R CA 1.762 57.860 56.100 -0.003 0.000 0.982 21 R CB -0.315 30.065 30.300 0.133 0.000 0.868 21 R HN 0.596 nan 8.270 nan 0.000 0.453 22 S N -1.613 114.077 115.700 -0.018 0.000 2.540 22 S HA 0.053 4.735 4.470 0.352 0.000 0.218 22 S C -0.750 173.905 174.600 0.091 0.000 0.977 22 S CA -0.320 57.901 58.200 0.036 0.000 0.918 22 S CB 0.319 63.548 63.200 0.048 0.000 0.806 22 S HN 0.344 nan 8.310 nan 0.000 0.496 23 W N 2.128 123.340 121.300 -0.146 0.000 2.968 23 W HA 0.578 5.185 4.660 -0.088 0.000 0.337 23 W C -0.801 175.612 176.519 -0.176 0.000 1.060 23 W CA -0.394 56.867 57.345 -0.140 0.000 1.240 23 W CB 1.232 30.612 29.460 -0.133 0.000 1.370 23 W HN 0.029 nan 8.180 nan 0.000 0.459 24 S N 4.841 120.194 115.700 -0.577 0.000 2.596 24 S HA 0.879 5.560 4.470 0.352 0.000 0.270 24 S C -1.187 172.803 174.600 -1.018 0.000 1.155 24 S CA -1.260 56.520 58.200 -0.700 0.000 0.827 24 S CB 2.439 65.245 63.200 -0.657 0.000 1.130 24 S HN 0.773 nan 8.310 nan 0.000 0.467 25 R N -0.181 119.796 120.500 -0.871 0.000 2.680 25 R HA 0.784 5.336 4.340 0.352 0.000 0.269 25 R C -1.745 174.286 176.300 -0.447 0.000 1.026 25 R CA -0.768 54.941 56.100 -0.653 0.000 0.889 25 R CB 1.536 31.446 30.300 -0.650 0.000 1.241 25 R HN 0.569 nan 8.270 nan 0.000 0.463 26 T N 1.313 115.647 114.554 -0.367 0.000 2.881 26 T HA 0.431 4.993 4.350 0.352 0.000 0.290 26 T C -1.459 173.067 174.700 -0.290 0.000 1.000 26 T CA -0.693 61.238 62.100 -0.281 0.000 0.978 26 T CB 1.341 70.043 68.868 -0.277 0.000 0.997 26 T HN 0.522 nan 8.240 nan 0.000 0.443 27 D N 1.698 121.988 120.400 -0.183 0.000 2.732 27 D HA 0.581 5.432 4.640 0.352 0.000 0.229 27 D C -0.709 175.557 176.300 -0.057 0.000 1.152 27 D CA -0.544 53.371 54.000 -0.143 0.000 0.854 27 D CB 2.440 43.196 40.800 -0.074 0.000 1.590 27 D HN 0.590 nan 8.370 nan 0.000 0.468 28 S N -0.674 115.028 115.700 0.004 0.000 2.599 28 S HA 0.812 5.494 4.470 0.352 0.000 0.287 28 S C -0.426 174.221 174.600 0.078 0.000 1.105 28 S CA -0.777 57.463 58.200 0.067 0.000 0.899 28 S CB 1.954 65.217 63.200 0.106 0.000 1.100 28 S HN 0.383 nan 8.310 nan 0.000 0.482 29 V N -1.424 118.523 119.914 0.055 0.000 2.962 29 V HA 0.963 5.294 4.120 0.352 0.000 0.313 29 V C -1.052 174.989 176.094 -0.089 0.000 1.099 29 V CA -0.832 61.445 62.300 -0.039 0.000 0.971 29 V CB 1.399 33.195 31.823 -0.045 0.000 1.028 29 V HN 0.851 nan 8.190 nan 0.000 0.430 30 V N 2.256 122.024 119.914 -0.243 0.000 2.638 30 V HA 0.606 4.938 4.120 0.352 0.000 0.306 30 V C -1.297 174.593 176.094 -0.341 0.000 1.052 30 V CA -0.333 61.850 62.300 -0.195 0.000 0.885 30 V CB 1.928 33.735 31.823 -0.026 0.000 0.999 30 V HN 1.009 nan 8.190 nan 0.000 0.424 31 W N 4.323 125.603 121.300 -0.034 0.000 2.702 31 W HA 0.745 5.613 4.660 0.348 0.000 0.331 31 W C -0.768 175.852 176.519 0.168 0.000 1.049 31 W CA -0.680 56.718 57.345 0.089 0.000 1.230 31 W CB 1.901 31.417 29.460 0.093 0.000 1.408 31 W HN 0.392 nan 8.180 nan 0.000 0.492 32 L N 4.181 125.732 121.223 0.548 0.000 2.294 32 L HA 0.782 5.334 4.340 0.352 0.000 0.283 32 L C 0.644 177.845 176.870 0.550 0.000 1.015 32 L CA 0.692 55.879 54.840 0.578 0.000 0.831 32 L CB 0.298 42.689 42.059 0.553 0.000 1.217 32 L HN 0.794 nan 8.230 nan 0.000 0.420 33 G N 4.671 113.781 108.800 0.517 0.000 2.591 33 G HA2 -0.392 3.779 3.960 0.352 0.000 0.298 33 G HA3 -0.392 3.779 3.960 0.352 0.000 0.298 33 G C 0.256 175.408 174.900 0.420 0.000 1.195 33 G CA 0.583 45.954 45.100 0.451 0.000 0.989 33 G HN 0.974 nan 8.290 nan 0.000 0.551 34 D N 0.679 121.356 120.400 0.462 0.000 2.388 34 D HA 0.363 5.214 4.640 0.352 0.000 0.221 34 D C 0.795 177.476 176.300 0.635 0.000 1.133 34 D CA 0.006 54.289 54.000 0.471 0.000 0.831 34 D CB -0.077 41.063 40.800 0.567 0.000 0.962 34 D HN 0.527 nan 8.370 nan 0.000 0.502 35 L N 0.712 122.328 121.223 0.656 0.000 2.313 35 L HA 0.346 4.897 4.340 0.352 0.000 0.283 35 L C 0.162 177.241 176.870 0.348 0.000 1.013 35 L CA -0.959 54.170 54.840 0.482 0.000 0.816 35 L CB 2.285 44.579 42.059 0.392 0.000 1.236 35 L HN -0.014 nan 8.230 nan 0.000 0.419 36 Q N 1.043 120.794 119.800 -0.081 0.000 2.304 36 Q HA 0.131 4.683 4.340 0.352 0.000 0.260 36 Q C 0.517 176.284 176.000 -0.389 0.000 0.965 36 Q CA 0.083 55.505 55.803 -0.636 0.000 0.898 36 Q CB 1.254 29.379 28.738 -1.022 0.000 1.196 36 Q HN 0.814 nan 8.270 nan 0.000 0.402 37 T N -0.239 114.114 114.554 -0.335 0.000 2.978 37 T HA 0.204 4.766 4.350 0.352 0.000 0.248 37 T C -0.182 174.140 174.700 -0.630 0.000 1.018 37 T CA 0.077 61.915 62.100 -0.437 0.000 1.026 37 T CB 0.177 68.962 68.868 -0.138 0.000 1.032 37 T HN 0.681 nan 8.240 nan 0.000 0.485 38 H N 0.834 119.804 119.070 -0.167 0.000 2.980 38 H HA 0.769 5.536 4.556 0.352 0.000 0.367 38 H C -0.688 174.580 175.328 -0.101 0.000 1.206 38 H CA -1.184 54.832 56.048 -0.055 0.000 1.126 38 H CB 1.462 31.268 29.762 0.073 0.000 1.838 38 H HN 0.384 nan 8.280 nan 0.000 0.552 39 R N 0.423 120.984 120.500 0.102 0.000 2.725 39 R HA 0.561 5.113 4.340 0.352 0.000 0.277 39 R C -1.833 174.606 176.300 0.233 0.000 0.987 39 R CA -1.055 55.100 56.100 0.092 0.000 0.901 39 R CB 2.059 32.371 30.300 0.020 0.000 1.207 39 R HN 0.563 nan 8.270 nan 0.000 0.463 40 W N 2.930 124.220 121.300 -0.017 0.000 2.563 40 W HA 0.361 5.248 4.660 0.378 0.000 0.301 40 W C -0.871 175.629 176.519 -0.032 0.000 1.006 40 W CA -1.068 56.265 57.345 -0.019 0.000 1.382 40 W CB 1.592 31.034 29.460 -0.030 0.000 1.262 40 W HN 0.727 nan 8.180 nan 0.000 0.403 41 S N 3.191 118.962 115.700 0.119 0.000 2.572 41 S HA -0.018 4.663 4.470 0.352 0.000 0.279 41 S C 1.360 175.809 174.600 -0.251 0.000 1.341 41 S CA 0.442 58.606 58.200 -0.060 0.000 1.043 41 S CB 0.815 64.012 63.200 -0.005 0.000 0.887 41 S HN 0.591 nan 8.310 nan 0.000 0.516 42 N N 2.562 121.093 118.700 -0.281 0.000 2.137 42 N HA -0.142 4.809 4.740 0.352 0.000 0.190 42 N C 0.778 176.148 175.510 -0.234 0.000 1.017 42 N CA 1.927 54.776 53.050 -0.335 0.000 0.859 42 N CB -0.101 38.199 38.487 -0.312 0.000 1.002 42 N HN 0.606 nan 8.380 nan 0.000 0.428 43 D N -1.104 119.211 120.400 -0.141 0.000 2.371 43 D HA 0.005 4.857 4.640 0.352 0.000 0.221 43 D C -0.082 176.198 176.300 -0.032 0.000 0.986 43 D CA 0.481 54.433 54.000 -0.081 0.000 0.899 43 D CB -0.045 40.726 40.800 -0.048 0.000 0.902 43 D HN 0.088 nan 8.370 nan 0.000 0.530 44 S N -0.792 114.907 115.700 -0.003 0.000 2.454 44 S HA 0.552 5.234 4.470 0.352 0.000 0.306 44 S C 0.942 175.676 174.600 0.223 0.000 1.100 44 S CA -0.489 57.779 58.200 0.112 0.000 1.087 44 S CB 1.685 65.001 63.200 0.193 0.000 1.019 44 S HN 0.049 nan 8.310 nan 0.000 0.480 45 A N 3.599 126.532 122.820 0.189 0.000 1.968 45 A HA 0.183 4.714 4.320 0.352 0.000 0.217 45 A C 1.209 179.005 177.584 0.353 0.000 1.169 45 A CA 1.474 53.648 52.037 0.230 0.000 0.638 45 A CB -0.732 18.338 19.000 0.117 0.000 0.812 45 A HN 0.934 nan 8.150 nan 0.000 0.446 46 T N -3.174 111.531 114.554 0.251 0.000 2.930 46 T HA 0.683 5.244 4.350 0.352 0.000 0.290 46 T C -0.367 174.226 174.700 -0.178 0.000 1.052 46 T CA -0.744 61.360 62.100 0.007 0.000 1.017 46 T CB 1.274 70.121 68.868 -0.036 0.000 1.137 46 T HN 0.094 nan 8.240 nan 0.000 0.511 47 I N 2.243 122.526 120.570 -0.478 0.000 2.441 47 I HA 0.274 4.656 4.170 0.352 0.000 0.287 47 I C 0.524 176.575 176.117 -0.111 0.000 1.049 47 I CA -0.294 60.739 61.300 -0.444 0.000 1.381 47 I CB 1.212 38.968 38.000 -0.407 0.000 1.409 47 I HN 0.646 nan 8.210 nan 0.000 0.523 48 S N 5.940 121.638 115.700 -0.002 0.000 2.554 48 S HA 0.493 5.174 4.470 0.352 0.000 0.278 48 S C -0.428 174.198 174.600 0.044 0.000 1.242 48 S CA -0.546 57.613 58.200 -0.068 0.000 1.051 48 S CB 0.615 63.808 63.200 -0.011 0.000 0.986 48 S HN 0.183 nan 8.310 nan 0.000 0.502 49 F N 2.104 121.968 119.950 -0.143 0.000 2.410 49 F HA 0.303 5.041 4.527 0.352 0.000 0.348 49 F C 1.824 177.424 175.800 -0.334 0.000 1.106 49 F CA -1.460 56.343 58.000 -0.327 0.000 1.163 49 F CB 0.585 39.374 39.000 -0.352 0.000 1.129 49 F HN 0.670 nan 8.300 nan 0.000 0.516 50 T N -1.216 113.182 114.554 -0.260 0.000 3.054 50 T HA 0.271 4.833 4.350 0.352 0.000 0.255 50 T C 0.397 174.854 174.700 -0.404 0.000 1.035 50 T CA -0.095 61.832 62.100 -0.288 0.000 0.941 50 T CB 0.106 68.800 68.868 -0.289 0.000 1.026 50 T HN 0.232 nan 8.240 nan 0.000 0.533 51 K N 1.293 121.337 120.400 -0.593 0.000 2.482 51 K HA 0.405 4.936 4.320 0.352 0.000 0.257 51 K C -2.456 173.762 176.600 -0.637 0.000 0.969 51 K CA -2.246 53.566 56.287 -0.792 0.000 0.842 51 K CB 2.106 33.590 32.500 -1.693 0.000 1.359 51 K HN -0.287 nan 8.250 nan 0.000 0.441 52 P HA -0.077 nan 4.420 nan 0.000 0.226 52 P C 0.570 177.745 177.300 -0.208 0.000 1.153 52 P CA 1.124 64.098 63.100 -0.209 0.000 0.777 52 P CB 0.079 31.752 31.700 -0.044 0.000 0.794 53 W N -1.508 119.631 121.300 -0.268 0.000 3.239 53 W HA 0.408 5.280 4.660 0.354 0.000 0.368 53 W C 0.457 176.703 176.519 -0.455 0.000 1.154 53 W CA -0.369 56.787 57.345 -0.315 0.000 1.860 53 W CB -1.365 27.951 29.460 -0.240 0.000 1.094 53 W HN -0.183 nan 8.180 nan 0.000 0.643 54 S N 1.221 116.429 115.700 -0.819 0.000 2.442 54 S HA -0.249 4.432 4.470 0.352 0.000 0.236 54 S C 1.693 175.751 174.600 -0.904 0.000 1.007 54 S CA 1.414 59.005 58.200 -1.016 0.000 0.965 54 S CB -0.200 62.184 63.200 -1.359 0.000 0.773 54 S HN 0.397 nan 8.310 nan 0.000 0.504 55 Q N 0.432 119.595 119.800 -1.063 0.000 2.444 55 Q HA 0.206 4.757 4.340 0.352 0.000 0.206 55 Q C 1.303 177.204 176.000 -0.165 0.000 0.948 55 Q CA 0.334 55.683 55.803 -0.756 0.000 0.946 55 Q CB -0.217 28.094 28.738 -0.710 0.000 1.027 55 Q HN 0.514 nan 8.270 nan 0.000 0.513 56 G N 1.640 110.295 108.800 -0.242 0.000 2.596 56 G HA2 -0.395 3.776 3.960 0.352 0.000 0.295 56 G HA3 -0.395 3.776 3.960 0.352 0.000 0.295 56 G C 0.155 174.980 174.900 -0.124 0.000 1.240 56 G CA 0.472 45.412 45.100 -0.267 0.000 0.985 56 G HN 0.426 nan 8.290 nan 0.000 0.555 57 K N 0.179 120.528 120.400 -0.084 0.000 2.397 57 K HA 0.380 4.912 4.320 0.352 0.000 0.202 57 K C 0.756 177.388 176.600 0.054 0.000 1.022 57 K CA -0.288 55.985 56.287 -0.024 0.000 1.141 57 K CB 0.163 32.637 32.500 -0.043 0.000 0.857 57 K HN 0.321 nan 8.250 nan 0.000 0.514 58 L N 2.150 123.455 121.223 0.136 0.000 2.397 58 L HA 0.096 4.647 4.340 0.352 0.000 0.271 58 L C 0.927 177.893 176.870 0.160 0.000 1.148 58 L CA -0.322 54.640 54.840 0.204 0.000 0.825 58 L CB 0.879 43.166 42.059 0.380 0.000 1.117 58 L HN 0.156 nan 8.230 nan 0.000 0.456 59 S N 1.372 117.157 115.700 0.142 0.000 2.608 59 S HA 0.110 4.791 4.470 0.352 0.000 0.261 59 S C 0.877 175.584 174.600 0.178 0.000 1.314 59 S CA -0.713 57.559 58.200 0.120 0.000 0.992 59 S CB 0.792 64.045 63.200 0.089 0.000 0.935 59 S HN 0.585 nan 8.310 nan 0.000 0.564 60 N N 0.884 119.674 118.700 0.151 0.000 2.104 60 N HA -0.139 4.812 4.740 0.352 0.000 0.190 60 N C 1.738 177.366 175.510 0.196 0.000 1.024 60 N CA 1.339 54.507 53.050 0.197 0.000 0.853 60 N CB -0.599 37.969 38.487 0.136 0.000 1.008 60 N HN 0.707 nan 8.380 nan 0.000 0.424 61 Q N 0.745 120.620 119.800 0.125 0.000 2.084 61 Q HA -0.146 4.405 4.340 0.352 0.000 0.202 61 Q C 1.631 177.685 176.000 0.090 0.000 0.978 61 Q CA 1.370 57.225 55.803 0.087 0.000 0.844 61 Q CB 0.026 28.795 28.738 0.051 0.000 0.898 61 Q HN 0.590 nan 8.270 nan 0.000 0.426 62 Q N -0.951 118.922 119.800 0.121 0.000 2.172 62 Q HA -0.143 4.409 4.340 0.352 0.000 0.200 62 Q C 1.854 177.935 176.000 0.135 0.000 0.964 62 Q CA 0.933 56.799 55.803 0.105 0.000 0.855 62 Q CB -0.364 28.446 28.738 0.121 0.000 0.918 62 Q HN 0.513 nan 8.270 nan 0.000 0.444 63 W N 2.434 123.770 121.300 0.059 0.000 2.381 63 W HA -0.163 4.707 4.660 0.352 0.000 0.301 63 W C 1.197 177.745 176.519 0.047 0.000 1.205 63 W CA 1.278 58.666 57.345 0.072 0.000 1.285 63 W CB 0.207 29.758 29.460 0.151 0.000 1.133 63 W HN 0.121 nan 8.180 nan 0.000 0.521 64 E N 0.940 121.155 120.200 0.025 0.000 2.097 64 E HA -0.239 4.323 4.350 0.352 0.000 0.196 64 E C 1.826 178.347 176.600 -0.132 0.000 1.000 64 E CA 1.609 57.965 56.400 -0.073 0.000 0.804 64 E CB -0.686 29.028 29.700 0.024 0.000 0.740 64 E HN 0.372 nan 8.360 nan 0.000 0.454 65 K N 0.226 120.567 120.400 -0.097 0.000 2.057 65 K HA -0.103 4.428 4.320 0.352 0.000 0.206 65 K C 2.168 178.684 176.600 -0.139 0.000 1.050 65 K CA 0.620 56.858 56.287 -0.082 0.000 0.935 65 K CB -0.212 32.251 32.500 -0.062 0.000 0.715 65 K HN -0.023 nan 8.250 nan 0.000 0.439 66 L N 1.699 122.772 121.223 -0.250 0.000 2.017 66 L HA -0.209 4.343 4.340 0.352 0.000 0.208 66 L C 2.401 179.040 176.870 -0.386 0.000 1.073 66 L CA 1.770 56.404 54.840 -0.344 0.000 0.745 66 L CB -0.642 41.163 42.059 -0.424 0.000 0.894 66 L HN 0.229 nan 8.230 nan 0.000 0.432 67 Q N -1.592 117.832 119.800 -0.626 0.000 2.135 67 Q HA -0.327 4.225 4.340 0.352 0.000 0.204 67 Q C 2.270 178.135 176.000 -0.225 0.000 0.981 67 Q CA 1.992 57.480 55.803 -0.525 0.000 0.856 67 Q CB -0.292 28.036 28.738 -0.682 0.000 0.902 67 Q HN 0.753 nan 8.270 nan 0.000 0.425 68 H N 0.264 119.196 119.070 -0.229 0.000 2.319 68 H HA -0.181 4.588 4.556 0.355 0.000 0.299 68 H C 2.065 177.335 175.328 -0.097 0.000 1.092 68 H CA 2.307 58.282 56.048 -0.122 0.000 1.302 68 H CB -0.282 29.418 29.762 -0.103 0.000 1.373 68 H HN 0.358 nan 8.280 nan 0.000 0.497 69 M N -0.860 118.599 119.600 -0.235 0.000 2.106 69 M HA -0.196 4.496 4.480 0.352 0.000 0.259 69 M C 1.288 177.403 176.300 -0.308 0.000 1.068 69 M CA 1.927 57.025 55.300 -0.336 0.000 1.100 69 M CB -0.193 32.151 32.600 -0.427 0.000 1.351 69 M HN 0.281 nan 8.290 nan 0.000 0.404 70 F N 0.647 120.538 119.950 -0.098 0.000 2.206 70 F HA -0.129 4.607 4.527 0.350 0.000 0.298 70 F C 2.529 178.508 175.800 0.299 0.000 1.090 70 F CA 1.432 59.497 58.000 0.108 0.000 1.323 70 F CB -0.825 38.111 39.000 -0.107 0.000 1.028 70 F HN 0.249 nan 8.300 nan 0.000 0.492 71 Q N -0.186 119.766 119.800 0.254 0.000 2.061 71 Q HA -0.177 4.375 4.340 0.352 0.000 0.204 71 Q C 2.375 178.446 176.000 0.119 0.000 0.984 71 Q CA 1.929 57.898 55.803 0.277 0.000 0.846 71 Q CB -0.468 28.327 28.738 0.094 0.000 0.902 71 Q HN 0.249 nan 8.270 nan 0.000 0.421 72 V N 0.095 119.969 119.914 -0.067 0.000 2.343 72 V HA -0.272 4.060 4.120 0.352 0.000 0.247 72 V C 1.927 178.056 176.094 0.058 0.000 1.051 72 V CA 1.932 64.192 62.300 -0.067 0.000 1.036 72 V CB -0.723 30.992 31.823 -0.180 0.000 0.654 72 V HN 0.429 nan 8.190 nan 0.000 0.451 73 Y N 1.594 121.911 120.300 0.028 0.000 2.145 73 Y HA -0.256 4.510 4.550 0.361 0.000 0.286 73 Y C 2.738 178.752 175.900 0.189 0.000 1.145 73 Y CA 2.243 60.407 58.100 0.107 0.000 1.148 73 Y CB -0.404 38.116 38.460 0.099 0.000 0.981 73 Y HN 0.096 nan 8.280 nan 0.000 0.507 74 R N -0.121 120.320 120.500 -0.099 0.000 2.073 74 R HA -0.137 4.415 4.340 0.352 0.000 0.234 74 R C 2.053 178.269 176.300 -0.139 0.000 1.134 74 R CA 2.030 57.977 56.100 -0.256 0.000 0.952 74 R CB -0.597 29.585 30.300 -0.197 0.000 0.850 74 R HN 0.359 nan 8.270 nan 0.000 0.433 75 V N 0.381 120.262 119.914 -0.054 0.000 2.343 75 V HA -0.219 4.113 4.120 0.352 0.000 0.247 75 V C 2.263 178.345 176.094 -0.020 0.000 1.051 75 V CA 2.091 64.371 62.300 -0.032 0.000 1.036 75 V CB -0.270 31.546 31.823 -0.011 0.000 0.654 75 V HN 0.386 nan 8.190 nan 0.000 0.451 76 S N -0.340 115.351 115.700 -0.016 0.000 2.355 76 S HA -0.175 4.507 4.470 0.352 0.000 0.222 76 S C 1.777 176.375 174.600 -0.004 0.000 1.031 76 S CA 1.793 59.996 58.200 0.005 0.000 0.993 76 S CB -0.467 62.764 63.200 0.053 0.000 0.859 76 S HN 0.608 nan 8.310 nan 0.000 0.453 77 F N 2.652 122.481 119.950 -0.201 0.000 2.095 77 F HA -0.205 4.519 4.527 0.329 0.000 0.298 77 F C 2.434 178.216 175.800 -0.031 0.000 1.104 77 F CA 1.809 59.709 58.000 -0.168 0.000 1.232 77 F CB -0.956 37.778 39.000 -0.444 0.000 0.987 77 F HN 0.107 nan 8.300 nan 0.000 0.475 78 T N 0.759 115.341 114.554 0.047 0.000 2.720 78 T HA -0.246 4.316 4.350 0.352 0.000 0.268 78 T C 2.086 176.784 174.700 -0.003 0.000 1.037 78 T CA 1.697 63.855 62.100 0.096 0.000 1.144 78 T CB -0.410 68.517 68.868 0.099 0.000 0.864 78 T HN 0.301 nan 8.240 nan 0.000 0.444 79 R N 0.804 121.280 120.500 -0.039 0.000 2.092 79 R HA -0.121 4.430 4.340 0.352 0.000 0.231 79 R C 1.839 178.079 176.300 -0.100 0.000 1.119 79 R CA 1.619 57.693 56.100 -0.043 0.000 0.970 79 R CB -0.230 30.053 30.300 -0.028 0.000 0.864 79 R HN 0.244 nan 8.270 nan 0.000 0.440 80 D N 0.652 120.956 120.400 -0.159 0.000 2.097 80 D HA -0.157 4.694 4.640 0.352 0.000 0.195 80 D C 1.893 178.025 176.300 -0.280 0.000 0.989 80 D CA 1.111 54.993 54.000 -0.197 0.000 0.827 80 D CB -0.083 40.587 40.800 -0.216 0.000 0.966 80 D HN 0.196 nan 8.370 nan 0.000 0.456 81 I N 0.803 121.103 120.570 -0.451 0.000 2.252 81 I HA -0.189 4.193 4.170 0.352 0.000 0.245 81 I C 2.269 178.156 176.117 -0.384 0.000 1.102 81 I CA 1.114 62.081 61.300 -0.555 0.000 1.385 81 I CB -1.086 36.297 38.000 -1.029 0.000 1.064 81 I HN 0.111 nan 8.210 nan 0.000 0.414 82 Q N 0.151 119.819 119.800 -0.220 0.000 2.170 82 Q HA -0.187 4.365 4.340 0.352 0.000 0.203 82 Q C 2.082 178.047 176.000 -0.058 0.000 0.976 82 Q CA 1.080 56.862 55.803 -0.035 0.000 0.858 82 Q CB 0.055 28.847 28.738 0.090 0.000 0.907 82 Q HN 0.417 nan 8.270 nan 0.000 0.433 83 E N 0.475 120.622 120.200 -0.088 0.000 2.107 83 E HA -0.138 4.423 4.350 0.352 0.000 0.191 83 E C 1.947 178.488 176.600 -0.099 0.000 0.982 83 E CA 0.511 56.866 56.400 -0.074 0.000 0.809 83 E CB -0.159 29.500 29.700 -0.067 0.000 0.756 83 E HN 0.210 nan 8.360 nan 0.000 0.459 84 L N 0.671 121.814 121.223 -0.134 0.000 2.046 84 L HA -0.144 4.408 4.340 0.352 0.000 0.208 84 L C 2.247 179.017 176.870 -0.166 0.000 1.077 84 L CA 1.326 56.091 54.840 -0.126 0.000 0.747 84 L CB -0.504 41.480 42.059 -0.124 0.000 0.896 84 L HN -0.094 nan 8.230 nan 0.000 0.432 85 V N -0.589 119.190 119.914 -0.225 0.000 2.515 85 V HA -0.271 4.061 4.120 0.352 0.000 0.250 85 V C 2.562 178.515 176.094 -0.235 0.000 1.058 85 V CA 1.786 63.895 62.300 -0.319 0.000 1.064 85 V CB -0.659 30.860 31.823 -0.507 0.000 0.675 85 V HN 0.443 nan 8.190 nan 0.000 0.461 86 K N -0.400 119.917 120.400 -0.138 0.000 2.057 86 K HA -0.176 4.356 4.320 0.352 0.000 0.207 86 K C 2.203 178.746 176.600 -0.095 0.000 1.049 86 K CA 1.934 58.170 56.287 -0.085 0.000 0.931 86 K CB -0.238 32.237 32.500 -0.040 0.000 0.714 86 K HN 0.413 nan 8.250 nan 0.000 0.440 87 M N -0.017 119.524 119.600 -0.098 0.000 2.229 87 M HA -0.107 4.584 4.480 0.352 0.000 0.264 87 M C 1.546 177.780 176.300 -0.109 0.000 1.063 87 M CA 1.302 56.552 55.300 -0.084 0.000 1.114 87 M CB 0.226 32.786 32.600 -0.067 0.000 1.387 87 M HN 0.069 nan 8.290 nan 0.000 0.420 88 M N -0.173 119.328 119.600 -0.166 0.000 2.506 88 M HA 0.100 4.792 4.480 0.352 0.000 0.260 88 M C 1.082 177.248 176.300 -0.223 0.000 1.104 88 M CA 0.312 55.476 55.300 -0.228 0.000 1.112 88 M CB -1.047 31.318 32.600 -0.393 0.000 1.401 88 M HN 0.213 nan 8.290 nan 0.000 0.473 89 S N 3.115 118.701 115.700 -0.188 0.000 2.593 89 S HA 0.048 4.729 4.470 0.352 0.000 0.300 89 S C -1.491 173.038 174.600 -0.119 0.000 1.267 89 S CA -0.637 57.469 58.200 -0.156 0.000 1.065 89 S CB 0.355 63.488 63.200 -0.112 0.000 0.807 89 S HN 0.230 nan 8.310 nan 0.000 0.499 90 P HA 0.324 nan 4.420 nan 0.000 0.274 90 P C 0.147 177.356 177.300 -0.151 0.000 1.673 90 P CA -0.349 62.679 63.100 -0.120 0.000 1.193 90 P CB 0.274 31.928 31.700 -0.076 0.000 1.571 91 K N 0.300 120.581 120.400 -0.198 0.000 2.217 91 K HA 0.017 4.549 4.320 0.352 0.000 0.202 91 K C 0.248 176.660 176.600 -0.313 0.000 1.051 91 K CA 0.814 56.961 56.287 -0.232 0.000 0.952 91 K CB 0.302 32.649 32.500 -0.255 0.000 0.736 91 K HN 0.224 nan 8.250 nan 0.000 0.453 92 E N 2.023 121.994 120.200 -0.381 0.000 2.183 92 E HA 0.170 4.732 4.350 0.352 0.000 0.250 92 E C -1.242 175.192 176.600 -0.276 0.000 0.901 92 E CA -0.347 55.814 56.400 -0.399 0.000 0.741 92 E CB 1.143 30.426 29.700 -0.695 0.000 1.182 92 E HN 0.032 nan 8.360 nan 0.000 0.425 93 D N 0.917 121.227 120.400 -0.150 0.000 2.362 93 D HA 0.101 4.952 4.640 0.352 0.000 0.242 93 D C -0.111 176.160 176.300 -0.049 0.000 1.132 93 D CA 0.165 54.112 54.000 -0.088 0.000 0.907 93 D CB 0.559 41.348 40.800 -0.018 0.000 1.195 93 D HN 0.252 nan 8.370 nan 0.000 0.429 94 Y N 1.179 121.498 120.300 0.031 0.000 2.314 94 Y HA 0.232 5.029 4.550 0.412 0.000 0.334 94 Y C -1.207 174.721 175.900 0.046 0.000 1.266 94 Y CA -1.568 56.574 58.100 0.070 0.000 1.391 94 Y CB 0.370 38.881 38.460 0.084 0.000 1.306 94 Y HN 0.291 nan 8.280 nan 0.000 0.558 95 P HA 0.285 nan 4.420 nan 0.000 0.276 95 P C -1.010 176.468 177.300 0.296 0.000 1.244 95 P CA 0.040 63.319 63.100 0.298 0.000 0.801 95 P CB 1.286 33.079 31.700 0.154 0.000 1.006 96 I N 0.710 121.534 120.570 0.424 0.000 2.533 96 I HA 0.292 4.674 4.170 0.352 0.000 0.290 96 I C -0.102 176.255 176.117 0.399 0.000 1.056 96 I CA -0.773 60.747 61.300 0.366 0.000 1.057 96 I CB 2.374 40.660 38.000 0.476 0.000 1.240 96 I HN 0.313 nan 8.210 nan 0.000 0.423 97 E N 7.095 127.433 120.200 0.231 0.000 2.187 97 E HA 0.642 5.204 4.350 0.352 0.000 0.268 97 E C -1.624 175.167 176.600 0.318 0.000 0.896 97 E CA -0.344 56.218 56.400 0.270 0.000 0.766 97 E CB 1.531 31.318 29.700 0.146 0.000 1.142 97 E HN 0.434 nan 8.360 nan 0.000 0.408 98 I N 3.722 124.554 120.570 0.437 0.000 2.465 98 I HA 0.349 4.730 4.170 0.352 0.000 0.291 98 I C -0.401 175.928 176.117 0.353 0.000 1.014 98 I CA -0.814 60.767 61.300 0.468 0.000 1.093 98 I CB 1.992 40.381 38.000 0.648 0.000 1.267 98 I HN 0.467 nan 8.210 nan 0.000 0.431 99 Q N 5.566 125.547 119.800 0.302 0.000 2.365 99 Q HA 0.724 5.276 4.340 0.352 0.000 0.269 99 Q C -1.589 174.559 176.000 0.247 0.000 1.061 99 Q CA -0.850 55.092 55.803 0.232 0.000 0.816 99 Q CB 3.232 32.088 28.738 0.197 0.000 1.325 99 Q HN 0.400 nan 8.270 nan 0.000 0.446 100 L N 0.750 122.094 121.223 0.202 0.000 2.362 100 L HA 0.623 5.174 4.340 0.352 0.000 0.271 100 L C -0.604 176.392 176.870 0.209 0.000 1.002 100 L CA -0.348 54.631 54.840 0.231 0.000 0.818 100 L CB 2.321 44.502 42.059 0.203 0.000 1.298 100 L HN 0.486 nan 8.230 nan 0.000 0.420 101 S N 1.631 117.484 115.700 0.254 0.000 2.707 101 S HA 0.925 5.607 4.470 0.352 0.000 0.303 101 S C -1.095 173.712 174.600 0.345 0.000 1.132 101 S CA -0.228 58.128 58.200 0.260 0.000 1.046 101 S CB 1.002 64.326 63.200 0.206 0.000 1.004 101 S HN 0.827 nan 8.310 nan 0.000 0.483 102 A N 3.285 126.235 122.820 0.216 0.000 2.475 102 A HA 1.032 5.563 4.320 0.352 0.000 0.301 102 A C 0.325 177.688 177.584 -0.368 0.000 1.059 102 A CA -0.139 51.864 52.037 -0.056 0.000 0.710 102 A CB 1.271 20.270 19.000 -0.001 0.000 1.288 102 A HN 1.776 nan 8.150 nan 0.000 0.408 103 G N -0.898 107.316 108.800 -0.976 0.000 2.441 103 G HA2 0.555 4.727 3.960 0.352 0.000 0.222 103 G HA3 0.555 4.727 3.960 0.352 0.000 0.222 103 G C -0.583 173.827 174.900 -0.816 0.000 1.254 103 G CA 0.506 45.242 45.100 -0.607 0.000 0.959 103 G HN 2.508 nan 8.290 nan 0.000 0.474 104 c N -1.544 116.988 118.600 -0.113 0.000 3.239 104 c HA 0.856 5.638 4.570 0.352 0.000 0.329 104 c C -0.740 173.520 174.090 0.283 0.000 1.252 104 c CA -0.873 55.502 56.329 0.076 0.000 1.323 104 c CB 1.269 43.802 42.510 0.038 0.000 1.663 104 c HN 1.097 nan 8.230 nan 0.000 0.487 105 E N 2.098 122.413 120.200 0.192 0.000 2.133 105 E HA 0.558 5.119 4.350 0.352 0.000 0.274 105 E C -0.672 175.689 176.600 -0.398 0.000 0.930 105 E CA -0.456 55.926 56.400 -0.029 0.000 0.770 105 E CB 0.812 30.491 29.700 -0.035 0.000 1.104 105 E HN 0.657 nan 8.360 nan 0.000 0.403 106 M N 4.242 123.675 119.600 -0.277 0.000 2.157 106 M HA 0.304 4.996 4.480 0.352 0.000 0.354 106 M C -1.077 175.029 176.300 -0.325 0.000 1.170 106 M CA -0.404 54.742 55.300 -0.256 0.000 1.060 106 M CB 0.123 32.714 32.600 -0.016 0.000 1.615 106 M HN 0.442 nan 8.290 nan 0.000 0.460 107 Y N 1.923 122.283 120.300 0.100 0.000 2.686 107 Y HA 0.669 5.430 4.550 0.353 0.000 0.330 107 Y C -1.872 174.064 175.900 0.059 0.000 1.082 107 Y CA -2.335 55.809 58.100 0.074 0.000 1.158 107 Y CB -0.477 38.017 38.460 0.058 0.000 1.333 107 Y HN 0.503 nan 8.280 nan 0.000 0.519 108 P HA 0.092 nan 4.420 nan 0.000 0.271 108 P C 0.555 177.924 177.300 0.115 0.000 1.228 108 P CA 1.032 64.210 63.100 0.130 0.000 0.797 108 P CB 0.149 31.904 31.700 0.091 0.000 0.914 109 G N 1.344 110.187 108.800 0.073 0.000 2.564 109 G HA2 -0.262 3.909 3.960 0.352 0.000 0.273 109 G HA3 -0.262 3.909 3.960 0.352 0.000 0.273 109 G C -0.071 174.866 174.900 0.063 0.000 1.242 109 G CA 0.091 45.226 45.100 0.058 0.000 0.951 109 G HN 0.653 nan 8.290 nan 0.000 0.564 110 N N 1.605 120.340 118.700 0.058 0.000 2.699 110 N HA 0.575 5.526 4.740 0.352 0.000 0.317 110 N C 0.340 175.895 175.510 0.075 0.000 1.661 110 N CA 0.579 53.661 53.050 0.053 0.000 0.979 110 N CB 0.736 39.240 38.487 0.028 0.000 1.329 110 N HN 0.967 nan 8.380 nan 0.000 0.497 111 A N 0.532 123.430 122.820 0.130 0.000 2.303 111 A HA 0.789 5.321 4.320 0.352 0.000 0.317 111 A C 0.290 177.996 177.584 0.203 0.000 1.149 111 A CA -0.362 51.788 52.037 0.188 0.000 0.822 111 A CB 0.679 19.828 19.000 0.249 0.000 1.131 111 A HN 0.277 nan 8.150 nan 0.000 0.493 112 S N 0.524 116.330 115.700 0.177 0.000 2.547 112 S HA 0.639 5.321 4.470 0.352 0.000 0.270 112 S C -1.089 173.610 174.600 0.164 0.000 1.150 112 S CA -0.664 57.566 58.200 0.051 0.000 0.850 112 S CB 1.571 64.768 63.200 -0.006 0.000 1.118 112 S HN 1.021 nan 8.310 nan 0.000 0.461 113 E N 0.803 121.106 120.200 0.172 0.000 2.238 113 E HA 0.756 5.317 4.350 0.352 0.000 0.267 113 E C -1.051 175.687 176.600 0.230 0.000 0.887 113 E CA -0.446 56.106 56.400 0.253 0.000 0.769 113 E CB 2.170 32.107 29.700 0.395 0.000 1.187 113 E HN 0.642 nan 8.360 nan 0.000 0.416 114 S N 2.469 118.290 115.700 0.201 0.000 2.689 114 S HA 0.833 5.514 4.470 0.352 0.000 0.306 114 S C -1.238 173.530 174.600 0.280 0.000 1.104 114 S CA -0.635 57.630 58.200 0.107 0.000 0.973 114 S CB 0.562 63.753 63.200 -0.015 0.000 1.121 114 S HN 0.497 nan 8.310 nan 0.000 0.523 115 F N -0.445 119.607 119.950 0.170 0.000 2.693 115 F HA 0.781 5.518 4.527 0.350 0.000 0.309 115 F C -1.613 174.280 175.800 0.154 0.000 1.129 115 F CA -1.202 56.910 58.000 0.186 0.000 0.948 115 F CB 1.227 40.209 39.000 -0.029 0.000 1.315 115 F HN 0.473 nan 8.300 nan 0.000 0.447 116 L N 3.142 124.640 121.223 0.459 0.000 2.620 116 L HA 0.466 5.018 4.340 0.352 0.000 0.261 116 L C -1.815 175.465 176.870 0.683 0.000 0.978 116 L CA -0.040 55.046 54.840 0.410 0.000 0.897 116 L CB 1.164 43.367 42.059 0.240 0.000 1.207 116 L HN 0.948 nan 8.230 nan 0.000 0.425 117 H N 3.060 122.378 119.070 0.415 0.000 2.569 117 H HA 0.697 5.463 4.556 0.351 0.000 0.357 117 H C -1.082 174.486 175.328 0.399 0.000 1.153 117 H CA -1.116 55.181 56.048 0.414 0.000 1.193 117 H CB 2.897 32.730 29.762 0.118 0.000 1.602 117 H HN 0.228 nan 8.280 nan 0.000 0.523 118 V N 1.718 121.981 119.914 0.581 0.000 2.588 118 V HA 0.562 4.893 4.120 0.352 0.000 0.304 118 V C -0.400 175.962 176.094 0.447 0.000 1.042 118 V CA -0.733 61.841 62.300 0.457 0.000 0.877 118 V CB 1.514 33.587 31.823 0.417 0.000 0.996 118 V HN 0.896 nan 8.190 nan 0.000 0.425 119 A N 4.073 127.122 122.820 0.381 0.000 2.355 119 A HA 0.938 5.470 4.320 0.352 0.000 0.324 119 A C -1.423 176.389 177.584 0.381 0.000 1.117 119 A CA -0.476 51.773 52.037 0.354 0.000 0.785 119 A CB 1.493 20.659 19.000 0.277 0.000 1.254 119 A HN 0.888 nan 8.150 nan 0.000 0.453 120 F N 1.643 121.699 119.950 0.177 0.000 2.518 120 F HA 0.437 5.166 4.527 0.337 0.000 0.323 120 F C 0.334 176.232 175.800 0.162 0.000 1.129 120 F CA -0.554 57.550 58.000 0.172 0.000 0.920 120 F CB 1.608 40.687 39.000 0.132 0.000 1.160 120 F HN 0.710 nan 8.300 nan 0.000 0.440 121 Q N 4.337 123.856 119.800 -0.467 0.000 2.435 121 Q HA -0.219 4.332 4.340 0.352 0.000 0.286 121 Q C 1.087 177.032 176.000 -0.092 0.000 1.229 121 Q CA 1.382 56.974 55.803 -0.353 0.000 0.884 121 Q CB -2.090 26.327 28.738 -0.535 0.000 1.245 121 Q HN 1.659 nan 8.270 nan 0.000 0.488 122 G N -0.716 108.092 108.800 0.015 0.000 2.175 122 G HA2 -0.340 3.831 3.960 0.352 0.000 0.244 122 G HA3 -0.340 3.831 3.960 0.352 0.000 0.244 122 G C 0.029 174.987 174.900 0.097 0.000 0.982 122 G CA 0.508 45.644 45.100 0.060 0.000 0.641 122 G HN 0.417 nan 8.290 nan 0.000 0.527 123 K N -0.150 120.327 120.400 0.127 0.000 2.345 123 K HA 0.588 5.120 4.320 0.352 0.000 0.255 123 K C -0.131 176.619 176.600 0.250 0.000 0.934 123 K CA -1.245 55.141 56.287 0.165 0.000 0.801 123 K CB 0.904 33.484 32.500 0.132 0.000 1.137 123 K HN 0.149 nan 8.250 nan 0.000 0.424 124 Y N 4.801 125.157 120.300 0.094 0.000 2.721 124 Y HA 0.061 4.820 4.550 0.349 0.000 0.329 124 Y C 0.454 176.393 175.900 0.065 0.000 1.211 124 Y CA 0.504 58.656 58.100 0.086 0.000 1.512 124 Y CB 0.529 39.018 38.460 0.048 0.000 1.249 124 Y HN 0.393 nan 8.280 nan 0.000 0.549 125 V N 3.459 123.371 119.914 -0.003 0.000 3.368 125 V HA 0.405 4.736 4.120 0.352 0.000 0.255 125 V C -0.246 175.694 176.094 -0.258 0.000 1.466 125 V CA 0.180 62.379 62.300 -0.169 0.000 1.095 125 V CB 0.160 31.965 31.823 -0.030 0.000 0.899 125 V HN 0.395 nan 8.190 nan 0.000 0.440 126 V N 2.100 121.943 119.914 -0.118 0.000 2.971 126 V HA 0.717 5.048 4.120 0.352 0.000 0.309 126 V C -0.684 175.535 176.094 0.207 0.000 1.130 126 V CA -0.606 61.705 62.300 0.019 0.000 0.964 126 V CB 2.459 34.367 31.823 0.141 0.000 1.029 126 V HN 0.833 nan 8.190 nan 0.000 0.427 127 R N 2.435 123.077 120.500 0.237 0.000 2.836 127 R HA 0.715 5.266 4.340 0.352 0.000 0.269 127 R C -1.704 174.838 176.300 0.403 0.000 1.010 127 R CA -0.717 55.623 56.100 0.400 0.000 0.930 127 R CB 2.014 32.477 30.300 0.272 0.000 1.218 127 R HN 0.473 nan 8.270 nan 0.000 0.473 128 F N 1.777 121.844 119.950 0.196 0.000 2.408 128 F HA 0.509 5.247 4.527 0.351 0.000 0.344 128 F C -1.042 174.875 175.800 0.195 0.000 1.112 128 F CA -0.139 57.779 58.000 -0.137 0.000 1.096 128 F CB 1.302 39.873 39.000 -0.714 0.000 1.129 128 F HN 0.518 nan 8.300 nan 0.000 0.486 129 W N 8.045 129.032 121.300 -0.522 0.000 3.132 129 W HA 0.417 5.288 4.660 0.351 0.000 0.337 129 W C 0.048 176.366 176.519 -0.336 0.000 1.082 129 W CA -0.095 57.125 57.345 -0.208 0.000 1.242 129 W CB 1.663 31.075 29.460 -0.079 0.000 1.354 129 W HN 0.975 nan 8.180 nan 0.000 0.461 130 G N 2.636 111.077 108.800 -0.599 0.000 2.950 130 G HA2 -0.380 3.791 3.960 0.352 0.000 0.299 130 G HA3 -0.380 3.791 3.960 0.352 0.000 0.299 130 G C 0.587 175.321 174.900 -0.276 0.000 1.310 130 G CA 1.654 46.476 45.100 -0.464 0.000 0.994 130 G HN 1.181 nan 8.290 nan 0.000 0.575 131 T N -1.745 112.622 114.554 -0.312 0.000 3.145 131 T HA 0.644 5.205 4.350 0.352 0.000 0.281 131 T C 0.416 174.885 174.700 -0.386 0.000 1.003 131 T CA 1.283 63.270 62.100 -0.189 0.000 0.901 131 T CB 0.018 68.851 68.868 -0.059 0.000 1.112 131 T HN 2.081 nan 8.240 nan 0.000 0.535 132 S N -0.585 114.591 115.700 -0.873 0.000 2.579 132 S HA 0.713 5.395 4.470 0.352 0.000 0.272 132 S C -1.447 172.615 174.600 -0.897 0.000 1.141 132 S CA -1.266 56.550 58.200 -0.640 0.000 0.843 132 S CB 0.625 63.719 63.200 -0.177 0.000 1.122 132 S HN 0.405 nan 8.310 nan 0.000 0.468 133 W N 1.312 122.485 121.300 -0.211 0.000 2.261 133 W HA 0.580 5.455 4.660 0.358 0.000 0.323 133 W C 0.585 177.078 176.519 -0.042 0.000 1.243 133 W CA -0.029 57.312 57.345 -0.007 0.000 1.210 133 W CB 0.679 30.222 29.460 0.139 0.000 1.149 133 W HN 0.819 nan 8.180 nan 0.000 0.562 134 Q N 2.359 122.285 119.800 0.210 0.000 2.274 134 Q HA 0.287 4.838 4.340 0.352 0.000 0.268 134 Q C -0.301 175.710 176.000 0.018 0.000 1.015 134 Q CA -0.584 55.261 55.803 0.069 0.000 0.775 134 Q CB 1.579 30.330 28.738 0.021 0.000 1.256 134 Q HN 0.565 nan 8.270 nan 0.000 0.442 135 T N -0.125 114.402 114.554 -0.044 0.000 2.900 135 T HA 0.361 4.922 4.350 0.352 0.000 0.307 135 T C 0.689 175.282 174.700 -0.178 0.000 1.065 135 T CA -0.354 61.670 62.100 -0.126 0.000 1.105 135 T CB 0.815 69.593 68.868 -0.151 0.000 0.979 135 T HN 0.515 nan 8.240 nan 0.000 0.544 136 V N -0.830 118.914 119.914 -0.283 0.000 2.743 136 V HA 0.625 4.956 4.120 0.352 0.000 0.301 136 V C -2.707 173.259 176.094 -0.214 0.000 1.057 136 V CA -2.827 59.278 62.300 -0.324 0.000 1.006 136 V CB 0.309 31.756 31.823 -0.626 0.000 1.024 136 V HN 0.748 nan 8.190 nan 0.000 0.473 137 P HA 0.381 nan 4.420 nan 0.000 0.265 137 P C 0.907 178.151 177.300 -0.094 0.000 1.193 137 P CA 1.484 64.521 63.100 -0.104 0.000 0.765 137 P CB 0.811 32.465 31.700 -0.076 0.000 0.823 138 G N 1.373 110.131 108.800 -0.071 0.000 2.232 138 G HA2 -0.134 4.037 3.960 0.352 0.000 0.226 138 G HA3 -0.134 4.037 3.960 0.352 0.000 0.226 138 G C 0.420 175.289 174.900 -0.053 0.000 0.996 138 G CA -0.032 45.040 45.100 -0.047 0.000 0.626 138 G HN 0.847 nan 8.290 nan 0.000 0.509 139 A N 1.178 123.940 122.820 -0.097 0.000 2.425 139 A HA 0.649 5.180 4.320 0.352 0.000 0.242 139 A C -1.407 176.104 177.584 -0.122 0.000 1.077 139 A CA -0.398 51.569 52.037 -0.117 0.000 0.781 139 A CB -0.112 18.776 19.000 -0.188 0.000 1.020 139 A HN 0.214 nan 8.150 nan 0.000 0.494 140 P HA 0.065 nan 4.420 nan 0.000 0.266 140 P C 0.922 178.091 177.300 -0.218 0.000 1.195 140 P CA 0.441 63.478 63.100 -0.106 0.000 0.768 140 P CB 0.763 32.400 31.700 -0.106 0.000 0.838 141 S N 2.474 118.140 115.700 -0.056 0.000 2.447 141 S HA -0.123 4.558 4.470 0.352 0.000 0.233 141 S C 1.576 176.149 174.600 -0.044 0.000 1.006 141 S CA 0.214 58.381 58.200 -0.054 0.000 0.957 141 S CB -0.999 62.207 63.200 0.010 0.000 0.773 141 S HN 0.726 nan 8.310 nan 0.000 0.507 142 W N 1.581 122.840 121.300 -0.068 0.000 2.611 142 W HA 0.144 5.008 4.660 0.341 0.000 0.251 142 W C 0.930 177.378 176.519 -0.118 0.000 1.265 142 W CA -0.109 57.182 57.345 -0.089 0.000 1.295 142 W CB -0.747 28.655 29.460 -0.097 0.000 1.129 142 W HN 0.279 nan 8.180 nan 0.000 0.630 143 L N 1.110 121.867 121.223 -0.777 0.000 2.395 143 L HA -0.115 4.437 4.340 0.352 0.000 0.218 143 L C 2.146 178.821 176.870 -0.325 0.000 1.130 143 L CA 0.931 55.334 54.840 -0.730 0.000 0.826 143 L CB -0.658 40.913 42.059 -0.813 0.000 0.941 143 L HN -0.205 nan 8.230 nan 0.000 0.451 144 D N 0.271 120.550 120.400 -0.202 0.000 2.097 144 D HA -0.196 4.655 4.640 0.352 0.000 0.195 144 D C 2.045 178.299 176.300 -0.076 0.000 0.989 144 D CA 1.113 55.044 54.000 -0.115 0.000 0.827 144 D CB -0.113 40.644 40.800 -0.072 0.000 0.966 144 D HN 0.123 nan 8.370 nan 0.000 0.456 145 L N 1.161 122.354 121.223 -0.050 0.000 1.994 145 L HA -0.075 4.477 4.340 0.352 0.000 0.208 145 L C -1.049 175.798 176.870 -0.038 0.000 1.071 145 L CA 1.961 56.787 54.840 -0.024 0.000 0.745 145 L CB -1.564 40.498 42.059 0.004 0.000 0.892 145 L HN -0.007 nan 8.230 nan 0.000 0.431 146 P HA -0.152 nan 4.420 nan 0.000 0.218 146 P C 2.020 179.253 177.300 -0.111 0.000 1.148 146 P CA 1.339 64.389 63.100 -0.084 0.000 0.822 146 P CB -0.136 31.499 31.700 -0.109 0.000 0.784 147 I N -0.170 120.330 120.570 -0.116 0.000 2.353 147 I HA -0.133 4.248 4.170 0.352 0.000 0.248 147 I C 2.273 178.385 176.117 -0.009 0.000 1.119 147 I CA 1.241 62.492 61.300 -0.082 0.000 1.417 147 I CB -1.145 36.823 38.000 -0.053 0.000 1.078 147 I HN 0.027 nan 8.210 nan 0.000 0.421 148 K N 1.431 121.825 120.400 -0.010 0.000 2.057 148 K HA -0.119 4.413 4.320 0.352 0.000 0.207 148 K C 2.061 178.675 176.600 0.023 0.000 1.049 148 K CA 1.239 57.536 56.287 0.017 0.000 0.931 148 K CB -0.168 32.334 32.500 0.004 0.000 0.714 148 K HN 0.140 nan 8.250 nan 0.000 0.440 149 V N 1.913 121.826 119.914 -0.002 0.000 2.343 149 V HA -0.244 4.088 4.120 0.352 0.000 0.247 149 V C 2.499 178.600 176.094 0.011 0.000 1.051 149 V CA 1.467 63.767 62.300 0.001 0.000 1.036 149 V CB -0.480 31.333 31.823 -0.017 0.000 0.654 149 V HN 0.278 nan 8.190 nan 0.000 0.451 150 L N 0.783 121.994 121.223 -0.021 0.000 2.083 150 L HA -0.114 4.437 4.340 0.352 0.000 0.209 150 L C 2.077 179.034 176.870 0.145 0.000 1.083 150 L CA 1.872 56.699 54.840 -0.022 0.000 0.752 150 L CB -0.925 40.985 42.059 -0.249 0.000 0.899 150 L HN 0.293 nan 8.230 nan 0.000 0.433 151 N N -0.003 118.810 118.700 0.187 0.000 2.453 151 N HA -0.048 4.903 4.740 0.352 0.000 0.183 151 N C 1.652 177.261 175.510 0.165 0.000 1.041 151 N CA 1.081 54.283 53.050 0.255 0.000 0.900 151 N CB -0.145 38.459 38.487 0.196 0.000 0.961 151 N HN 0.534 nan 8.380 nan 0.000 0.443 152 A N 0.012 122.898 122.820 0.111 0.000 2.167 152 A HA -0.058 4.473 4.320 0.352 0.000 0.214 152 A C 0.766 178.402 177.584 0.087 0.000 1.151 152 A CA 0.220 52.305 52.037 0.080 0.000 0.735 152 A CB -0.027 19.004 19.000 0.052 0.000 0.802 152 A HN 0.042 nan 8.150 nan 0.000 0.467 153 D N 0.295 120.763 120.400 0.114 0.000 2.435 153 D HA 0.183 5.034 4.640 0.352 0.000 0.230 153 D C 0.987 177.366 176.300 0.131 0.000 1.215 153 D CA 0.038 54.105 54.000 0.111 0.000 0.947 153 D CB 0.307 41.174 40.800 0.112 0.000 1.048 153 D HN 0.428 nan 8.370 nan 0.000 0.512 154 Q N 1.775 121.633 119.800 0.096 0.000 2.119 154 Q HA -0.058 4.494 4.340 0.352 0.000 0.201 154 Q C 1.959 178.009 176.000 0.084 0.000 0.972 154 Q CA 1.191 57.049 55.803 0.091 0.000 0.847 154 Q CB 0.139 28.914 28.738 0.062 0.000 0.903 154 Q HN 0.607 nan 8.270 nan 0.000 0.433 155 G N 0.068 108.910 108.800 0.070 0.000 2.418 155 G HA2 -0.253 3.918 3.960 0.352 0.000 0.217 155 G HA3 -0.253 3.918 3.960 0.352 0.000 0.217 155 G C 1.393 176.329 174.900 0.060 0.000 1.158 155 G CA 1.311 46.442 45.100 0.052 0.000 0.771 155 G HN 0.254 nan 8.290 nan 0.000 0.545 156 T N 0.492 115.107 114.554 0.101 0.000 2.777 156 T HA -0.118 4.443 4.350 0.352 0.000 0.266 156 T C 2.668 177.445 174.700 0.128 0.000 1.040 156 T CA 1.592 63.770 62.100 0.129 0.000 1.141 156 T CB -0.295 68.696 68.868 0.206 0.000 0.868 156 T HN 0.326 nan 8.240 nan 0.000 0.444 157 S N 0.896 116.709 115.700 0.187 0.000 2.370 157 S HA -0.106 4.576 4.470 0.352 0.000 0.226 157 S C 2.376 177.006 174.600 0.050 0.000 1.033 157 S CA 1.410 59.723 58.200 0.188 0.000 1.011 157 S CB -0.504 62.851 63.200 0.259 0.000 0.852 157 S HN 0.522 nan 8.310 nan 0.000 0.457 158 A N 0.334 123.177 122.820 0.040 0.000 1.933 158 A HA -0.047 4.484 4.320 0.352 0.000 0.218 158 A C 2.357 179.907 177.584 -0.056 0.000 1.175 158 A CA 2.188 54.224 52.037 -0.002 0.000 0.628 158 A CB -1.469 17.535 19.000 0.008 0.000 0.814 158 A HN 0.589 nan 8.150 nan 0.000 0.444 159 T N -0.364 114.150 114.554 -0.067 0.000 2.708 159 T HA -0.115 4.446 4.350 0.352 0.000 0.266 159 T C 1.878 176.462 174.700 -0.193 0.000 1.037 159 T CA 1.639 63.671 62.100 -0.114 0.000 1.146 159 T CB -0.393 68.416 68.868 -0.098 0.000 0.865 159 T HN 0.159 nan 8.240 nan 0.000 0.435 160 V N 1.474 121.223 119.914 -0.275 0.000 2.358 160 V HA -0.188 4.144 4.120 0.352 0.000 0.246 160 V C 2.604 178.410 176.094 -0.480 0.000 1.047 160 V CA 1.591 63.590 62.300 -0.501 0.000 1.035 160 V CB -0.684 30.577 31.823 -0.935 0.000 0.658 160 V HN 0.501 nan 8.190 nan 0.000 0.452 161 Q N -0.775 118.820 119.800 -0.341 0.000 2.135 161 Q HA -0.251 4.300 4.340 0.352 0.000 0.204 161 Q C 2.266 178.196 176.000 -0.117 0.000 0.981 161 Q CA 2.135 57.855 55.803 -0.139 0.000 0.856 161 Q CB -0.263 28.470 28.738 -0.009 0.000 0.902 161 Q HN 0.661 nan 8.270 nan 0.000 0.425 162 M N 0.427 119.957 119.600 -0.116 0.000 2.086 162 M HA -0.191 4.501 4.480 0.352 0.000 0.261 162 M C 1.870 178.107 176.300 -0.105 0.000 1.067 162 M CA 1.498 56.742 55.300 -0.093 0.000 1.116 162 M CB 0.001 32.548 32.600 -0.090 0.000 1.348 162 M HN 0.223 nan 8.290 nan 0.000 0.407 163 L N 0.284 121.419 121.223 -0.147 0.000 2.042 163 L HA -0.243 4.309 4.340 0.352 0.000 0.210 163 L C 2.395 179.206 176.870 -0.099 0.000 1.076 163 L CA 1.246 56.007 54.840 -0.131 0.000 0.749 163 L CB -0.636 41.317 42.059 -0.176 0.000 0.893 163 L HN 0.421 nan 8.230 nan 0.000 0.432 164 L N -0.765 120.379 121.223 -0.132 0.000 2.068 164 L HA -0.128 4.423 4.340 0.352 0.000 0.204 164 L C 2.134 178.966 176.870 -0.063 0.000 1.076 164 L CA 1.022 55.800 54.840 -0.103 0.000 0.753 164 L CB -0.482 41.509 42.059 -0.113 0.000 0.910 164 L HN 0.290 nan 8.230 nan 0.000 0.439 165 N N -0.736 117.927 118.700 -0.061 0.000 2.376 165 N HA -0.092 4.859 4.740 0.352 0.000 0.177 165 N C 1.032 176.525 175.510 -0.028 0.000 1.024 165 N CA 0.938 53.963 53.050 -0.041 0.000 0.893 165 N CB 0.085 38.546 38.487 -0.044 0.000 0.980 165 N HN 0.350 nan 8.380 nan 0.000 0.439 166 D N -1.387 118.994 120.400 -0.032 0.000 3.099 166 D HA 0.098 4.950 4.640 0.352 0.000 0.291 166 D C 1.463 177.759 176.300 -0.007 0.000 1.209 166 D CA 0.740 54.728 54.000 -0.019 0.000 1.032 166 D CB -0.344 40.442 40.800 -0.024 0.000 1.324 166 D HN -0.017 nan 8.370 nan 0.000 0.440 167 T N 1.372 115.916 114.554 -0.017 0.000 2.684 167 T HA -0.180 4.381 4.350 0.352 0.000 0.267 167 T C 2.135 176.861 174.700 0.043 0.000 1.036 167 T CA 1.216 63.318 62.100 0.003 0.000 1.148 167 T CB -0.662 68.184 68.868 -0.036 0.000 0.863 167 T HN 0.199 nan 8.240 nan 0.000 0.436 168 c N 2.656 121.273 118.600 0.027 0.000 2.418 168 c HA -0.041 4.740 4.570 0.352 0.000 0.280 168 c C -0.037 174.062 174.090 0.015 0.000 1.223 168 c CA 1.125 57.484 56.329 0.050 0.000 1.736 168 c CB -1.216 41.322 42.510 0.047 0.000 2.056 168 c HN 0.432 nan 8.230 nan 0.000 0.459 169 P HA -0.105 nan 4.420 nan 0.000 0.216 169 P C 1.781 179.065 177.300 -0.026 0.000 1.153 169 P CA 1.359 64.447 63.100 -0.020 0.000 0.848 169 P CB -0.412 31.284 31.700 -0.007 0.000 0.787 170 L N -0.472 120.755 121.223 0.007 0.000 1.971 170 L HA -0.171 4.381 4.340 0.352 0.000 0.215 170 L C 2.500 179.387 176.870 0.027 0.000 1.072 170 L CA 1.916 56.766 54.840 0.017 0.000 0.758 170 L CB -1.890 40.194 42.059 0.041 0.000 0.889 170 L HN -0.181 nan 8.230 nan 0.000 0.433 171 F N -0.401 119.490 119.950 -0.099 0.000 2.065 171 F HA -0.233 4.506 4.527 0.353 0.000 0.298 171 F C 2.252 177.927 175.800 -0.209 0.000 1.112 171 F CA 2.160 60.088 58.000 -0.121 0.000 1.212 171 F CB -0.770 38.149 39.000 -0.135 0.000 0.975 171 F HN -0.023 nan 8.300 nan 0.000 0.476 172 V N 0.876 120.582 119.914 -0.347 0.000 2.407 172 V HA -0.284 4.048 4.120 0.352 0.000 0.248 172 V C 2.510 178.398 176.094 -0.342 0.000 1.055 172 V CA 2.076 64.083 62.300 -0.488 0.000 1.049 172 V CB -0.785 30.817 31.823 -0.369 0.000 0.662 172 V HN 0.278 nan 8.190 nan 0.000 0.455 173 R N 0.330 120.698 120.500 -0.221 0.000 2.117 173 R HA -0.162 4.390 4.340 0.352 0.000 0.243 173 R C 2.457 178.625 176.300 -0.220 0.000 1.143 173 R CA 1.642 57.636 56.100 -0.177 0.000 0.968 173 R CB -0.818 29.420 30.300 -0.104 0.000 0.863 173 R HN 0.611 nan 8.270 nan 0.000 0.444 174 G N 0.724 109.369 108.800 -0.258 0.000 2.408 174 G HA2 -0.183 3.989 3.960 0.352 0.000 0.217 174 G HA3 -0.183 3.989 3.960 0.352 0.000 0.217 174 G C 1.449 176.143 174.900 -0.342 0.000 1.150 174 G CA 0.197 45.140 45.100 -0.263 0.000 0.776 174 G HN 0.126 nan 8.290 nan 0.000 0.542 175 L N -0.108 120.824 121.223 -0.483 0.000 2.056 175 L HA 0.029 4.580 4.340 0.352 0.000 0.207 175 L C 2.871 179.493 176.870 -0.412 0.000 1.078 175 L CA 0.517 55.128 54.840 -0.381 0.000 0.749 175 L CB -0.342 41.493 42.059 -0.373 0.000 0.901 175 L HN 0.188 nan 8.230 nan 0.000 0.433 176 L N -0.372 120.611 121.223 -0.399 0.000 2.083 176 L HA -0.231 4.320 4.340 0.352 0.000 0.209 176 L C 2.619 179.259 176.870 -0.384 0.000 1.083 176 L CA 1.339 55.919 54.840 -0.434 0.000 0.752 176 L CB -0.420 41.427 42.059 -0.354 0.000 0.899 176 L HN 0.369 nan 8.230 nan 0.000 0.433 177 E N 0.355 120.377 120.200 -0.298 0.000 2.072 177 E HA -0.186 4.375 4.350 0.352 0.000 0.190 177 E C 2.199 178.633 176.600 -0.278 0.000 0.982 177 E CA 1.015 57.271 56.400 -0.241 0.000 0.803 177 E CB 0.047 29.645 29.700 -0.170 0.000 0.755 177 E HN 0.423 nan 8.360 nan 0.000 0.453 178 A N 0.452 123.098 122.820 -0.292 0.000 2.014 178 A HA 0.026 4.558 4.320 0.352 0.000 0.218 178 A C 2.089 179.395 177.584 -0.463 0.000 1.163 178 A CA 1.278 53.168 52.037 -0.245 0.000 0.652 178 A CB -0.325 18.608 19.000 -0.111 0.000 0.808 178 A HN 0.358 nan 8.150 nan 0.000 0.449 179 G N -0.994 107.251 108.800 -0.925 0.000 3.434 179 G HA2 0.150 4.322 3.960 0.352 0.000 0.258 179 G HA3 0.150 4.322 3.960 0.352 0.000 0.258 179 G C 1.078 175.327 174.900 -1.085 0.000 1.128 179 G CA 0.479 44.401 45.100 -1.963 0.000 0.792 179 G HN 0.501 nan 8.290 nan 0.000 0.539 180 K N 1.329 121.362 120.400 -0.611 0.000 2.044 180 K HA -0.185 4.346 4.320 0.352 0.000 0.210 180 K C 2.702 179.149 176.600 -0.255 0.000 1.049 180 K CA 1.978 58.045 56.287 -0.366 0.000 0.927 180 K CB -0.077 32.279 32.500 -0.240 0.000 0.713 180 K HN 0.380 nan 8.250 nan 0.000 0.443 181 S N 0.077 115.641 115.700 -0.227 0.000 2.428 181 S HA -0.113 4.568 4.470 0.352 0.000 0.230 181 S C 1.418 175.970 174.600 -0.079 0.000 1.014 181 S CA 1.299 59.431 58.200 -0.113 0.000 0.957 181 S CB -0.122 63.035 63.200 -0.071 0.000 0.784 181 S HN 0.279 nan 8.310 nan 0.000 0.499 182 D N 1.722 122.041 120.400 -0.136 0.000 2.162 182 D HA 0.133 4.985 4.640 0.352 0.000 0.203 182 D C 1.865 178.175 176.300 0.017 0.000 0.967 182 D CA 0.736 54.733 54.000 -0.004 0.000 0.840 182 D CB -0.326 40.597 40.800 0.204 0.000 0.972 182 D HN 0.391 nan 8.370 nan 0.000 0.482 183 L N 0.548 121.719 121.223 -0.086 0.000 2.201 183 L HA -0.042 4.510 4.340 0.352 0.000 0.212 183 L C 1.535 178.530 176.870 0.209 0.000 1.105 183 L CA 1.029 55.910 54.840 0.067 0.000 0.775 183 L CB -0.144 41.827 42.059 -0.146 0.000 0.913 183 L HN -0.057 nan 8.230 nan 0.000 0.440 184 E N 0.369 120.636 120.200 0.111 0.000 2.465 184 E HA 0.023 4.585 4.350 0.352 0.000 0.195 184 E C 0.177 176.880 176.600 0.171 0.000 1.028 184 E CA -0.242 56.245 56.400 0.146 0.000 0.899 184 E CB 0.280 30.020 29.700 0.066 0.000 1.032 184 E HN 0.419 nan 8.360 nan 0.000 0.468 185 K N 1.167 121.685 120.400 0.197 0.000 2.380 185 K HA 0.051 4.582 4.320 0.352 0.000 0.267 185 K C 0.010 176.800 176.600 0.316 0.000 0.990 185 K CA 0.170 56.572 56.287 0.191 0.000 0.946 185 K CB 0.660 33.220 32.500 0.101 0.000 0.937 185 K HN -0.232 nan 8.250 nan 0.000 0.491 186 Q N 1.903 121.855 119.800 0.253 0.000 2.310 186 Q HA 0.264 4.816 4.340 0.352 0.000 0.270 186 Q C -1.122 175.047 176.000 0.282 0.000 1.025 186 Q CA -0.621 55.364 55.803 0.303 0.000 0.772 186 Q CB 2.232 31.094 28.738 0.207 0.000 1.253 186 Q HN 0.642 nan 8.270 nan 0.000 0.450 187 E N 1.826 122.241 120.200 0.358 0.000 2.210 187 E HA 0.366 4.927 4.350 0.352 0.000 0.266 187 E C -0.764 175.990 176.600 0.257 0.000 0.883 187 E CA -0.642 55.917 56.400 0.264 0.000 0.761 187 E CB 2.203 32.050 29.700 0.245 0.000 1.156 187 E HN 0.285 nan 8.360 nan 0.000 0.412 188 K N 3.180 123.695 120.400 0.193 0.000 2.249 188 K HA 0.302 4.834 4.320 0.352 0.000 0.280 188 K C -2.154 174.529 176.600 0.139 0.000 1.033 188 K CA -1.607 54.778 56.287 0.163 0.000 0.946 188 K CB 0.454 33.036 32.500 0.138 0.000 1.005 188 K HN 0.204 nan 8.250 nan 0.000 0.469 189 P HA 0.047 nan 4.420 nan 0.000 0.272 189 P C -0.623 176.756 177.300 0.130 0.000 1.223 189 P CA -0.318 62.870 63.100 0.146 0.000 0.784 189 P CB 0.732 32.455 31.700 0.037 0.000 0.923 190 V N 0.939 120.960 119.914 0.179 0.000 2.715 190 V HA 0.756 5.087 4.120 0.352 0.000 0.310 190 V C 0.236 176.465 176.094 0.225 0.000 1.054 190 V CA -0.778 61.636 62.300 0.191 0.000 0.928 190 V CB 1.654 33.609 31.823 0.220 0.000 1.007 190 V HN 0.830 nan 8.190 nan 0.000 0.437 191 A N 2.985 125.924 122.820 0.199 0.000 2.423 191 A HA 1.028 5.559 4.320 0.352 0.000 0.304 191 A C -1.466 176.327 177.584 0.348 0.000 1.104 191 A CA -0.618 51.489 52.037 0.116 0.000 0.757 191 A CB 1.651 20.612 19.000 -0.065 0.000 1.313 191 A HN 1.348 nan 8.150 nan 0.000 0.423 192 W N 0.297 121.626 121.300 0.048 0.000 3.137 192 W HA 0.701 5.572 4.660 0.352 0.000 0.324 192 W C -2.238 174.411 176.519 0.216 0.000 1.253 192 W CA -0.960 56.436 57.345 0.085 0.000 1.183 192 W CB 0.707 30.197 29.460 0.049 0.000 1.424 192 W HN 0.555 nan 8.180 nan 0.000 0.566 193 L N 3.528 124.999 121.223 0.414 0.000 2.331 193 L HA 0.848 5.400 4.340 0.352 0.000 0.275 193 L C 0.376 177.585 176.870 0.566 0.000 1.022 193 L CA -0.880 54.249 54.840 0.482 0.000 0.812 193 L CB 1.684 44.084 42.059 0.569 0.000 1.257 193 L HN 0.748 nan 8.230 nan 0.000 0.435 194 S N 0.326 116.413 115.700 0.645 0.000 2.688 194 S HA 0.885 5.566 4.470 0.352 0.000 0.275 194 S C -0.801 174.127 174.600 0.548 0.000 1.175 194 S CA -0.389 58.152 58.200 0.568 0.000 0.818 194 S CB 2.031 65.541 63.200 0.516 0.000 1.157 194 S HN 0.765 nan 8.310 nan 0.000 0.482 204 R N 1.637 122.113 120.500 -0.040 0.000 2.835 204 R HA 0.374 4.925 4.340 0.352 0.000 0.271 204 R C -1.659 174.541 176.300 -0.167 0.000 1.013 204 R CA -1.091 54.961 56.100 -0.079 0.000 0.876 204 R CB 1.614 31.856 30.300 -0.096 0.000 1.348 204 R HN 0.410 nan 8.270 nan 0.000 0.453 205 Q N 1.719 121.423 119.800 -0.160 0.000 2.368 205 Q HA 0.393 4.944 4.340 0.352 0.000 0.263 205 Q C -1.159 174.680 176.000 -0.268 0.000 1.009 205 Q CA -0.661 55.024 55.803 -0.195 0.000 0.818 205 Q CB 1.221 29.901 28.738 -0.096 0.000 1.239 205 Q HN 0.500 nan 8.270 nan 0.000 0.464 206 L N 3.505 124.436 121.223 -0.488 0.000 2.326 206 L HA 0.520 5.072 4.340 0.352 0.000 0.278 206 L C -0.434 176.314 176.870 -0.202 0.000 1.092 206 L CA -0.887 53.619 54.840 -0.557 0.000 0.810 206 L CB 1.352 42.670 42.059 -1.236 0.000 1.153 206 L HN 0.330 nan 8.230 nan 0.000 0.439 207 V N 1.819 121.798 119.914 0.108 0.000 2.487 207 V HA 0.246 4.577 4.120 0.352 0.000 0.298 207 V C -0.350 175.835 176.094 0.151 0.000 1.028 207 V CA -0.632 61.714 62.300 0.076 0.000 0.860 207 V CB 1.927 33.670 31.823 -0.133 0.000 0.991 207 V HN 0.919 nan 8.190 nan 0.000 0.427 208 c N 6.407 125.018 118.600 0.018 0.000 2.264 208 c HA 0.556 5.337 4.570 0.352 0.000 0.324 208 c C 0.013 173.757 174.090 -0.576 0.000 1.267 208 c CA -0.373 55.791 56.329 -0.276 0.000 1.618 208 c CB -0.734 41.416 42.510 -0.599 0.000 2.278 208 c HN 0.923 nan 8.230 nan 0.000 0.499 209 H N 4.492 123.163 119.070 -0.665 0.000 2.488 209 H HA 0.529 5.297 4.556 0.352 0.000 0.322 209 H C -0.630 174.057 175.328 -1.068 0.000 1.078 209 H CA -0.269 55.118 56.048 -1.101 0.000 1.260 209 H CB 1.670 30.233 29.762 -2.000 0.000 1.425 209 H HN 0.503 nan 8.280 nan 0.000 0.471 210 V N 2.586 122.042 119.914 -0.764 0.000 2.483 210 V HA 0.278 4.610 4.120 0.352 0.000 0.297 210 V C -0.035 175.948 176.094 -0.185 0.000 1.027 210 V CA -0.549 61.515 62.300 -0.393 0.000 0.855 210 V CB 1.787 33.428 31.823 -0.302 0.000 0.995 210 V HN 0.747 nan 8.190 nan 0.000 0.424 211 S N 2.677 118.430 115.700 0.088 0.000 2.546 211 S HA 0.753 5.435 4.470 0.352 0.000 0.274 211 S C 0.524 175.301 174.600 0.296 0.000 1.121 211 S CA 0.585 58.929 58.200 0.241 0.000 0.887 211 S CB 1.744 65.215 63.200 0.451 0.000 1.094 211 S HN 2.043 nan 8.310 nan 0.000 0.474 212 G N 2.169 111.089 108.800 0.199 0.000 2.159 212 G HA2 -0.166 4.006 3.960 0.352 0.000 0.227 212 G HA3 -0.166 4.006 3.960 0.352 0.000 0.227 212 G C -0.148 174.854 174.900 0.170 0.000 0.986 212 G CA 0.229 45.424 45.100 0.160 0.000 0.651 212 G HN 1.241 nan 8.290 nan 0.000 0.523 213 F N -0.579 119.437 119.950 0.110 0.000 2.377 213 F HA 0.863 5.602 4.527 0.353 0.000 0.328 213 F C -0.159 175.802 175.800 0.268 0.000 1.094 213 F CA -2.353 55.630 58.000 -0.028 0.000 1.093 213 F CB 0.886 39.609 39.000 -0.462 0.000 1.214 213 F HN 0.135 nan 8.300 nan 0.000 0.518 214 Y N 2.689 123.190 120.300 0.334 0.000 2.480 214 Y HA 0.441 5.202 4.550 0.352 0.000 0.329 214 Y C -2.872 173.352 175.900 0.540 0.000 1.127 214 Y CA -2.339 56.025 58.100 0.440 0.000 1.037 214 Y CB 2.331 40.949 38.460 0.262 0.000 1.320 214 Y HN 0.500 nan 8.280 nan 0.000 0.446 215 P HA 0.184 nan 4.420 nan 0.000 0.289 215 P C -0.095 177.231 177.300 0.045 0.000 1.299 215 P CA -0.185 62.548 63.100 -0.611 0.000 0.766 215 P CB 1.381 32.850 31.700 -0.386 0.000 1.226 216 K N -0.583 119.728 120.400 -0.150 0.000 2.148 216 K HA 0.025 4.556 4.320 0.352 0.000 0.204 216 K C -1.313 175.331 176.600 0.073 0.000 1.050 216 K CA 0.658 56.842 56.287 -0.172 0.000 0.942 216 K CB -1.537 30.528 32.500 -0.724 0.000 0.724 216 K HN 0.419 nan 8.250 nan 0.000 0.446 217 P HA -0.011 nan 4.420 nan 0.000 0.268 217 P C -1.159 176.238 177.300 0.161 0.000 1.204 217 P CA 0.192 63.308 63.100 0.026 0.000 0.768 217 P CB 1.430 33.098 31.700 -0.054 0.000 0.842 218 V N 4.274 124.282 119.914 0.156 0.000 3.225 218 V HA 0.663 4.995 4.120 0.352 0.000 0.293 218 V C -2.200 173.970 176.094 0.126 0.000 1.405 218 V CA -0.691 61.655 62.300 0.077 0.000 1.038 218 V CB 2.100 33.719 31.823 -0.339 0.000 1.123 218 V HN 0.601 nan 8.190 nan 0.000 0.447 219 W N 4.631 125.849 121.300 -0.138 0.000 2.781 219 W HA 0.806 5.677 4.660 0.352 0.000 0.333 219 W C -1.789 174.615 176.519 -0.191 0.000 1.047 219 W CA -0.406 56.861 57.345 -0.131 0.000 1.236 219 W CB 1.953 31.354 29.460 -0.099 0.000 1.394 219 W HN 0.494 nan 8.180 nan 0.000 0.466 220 V N 7.846 127.395 119.914 -0.609 0.000 2.569 220 V HA 0.597 4.928 4.120 0.352 0.000 0.301 220 V C -0.792 174.739 176.094 -0.939 0.000 1.044 220 V CA -0.731 61.181 62.300 -0.647 0.000 0.874 220 V CB 1.457 32.974 31.823 -0.510 0.000 1.002 220 V HN 0.580 nan 8.190 nan 0.000 0.424 221 M N 4.732 123.744 119.600 -0.980 0.000 2.421 221 M HA 0.588 5.279 4.480 0.352 0.000 0.287 221 M C -1.996 173.969 176.300 -0.558 0.000 1.183 221 M CA -0.508 54.290 55.300 -0.836 0.000 0.916 221 M CB 2.070 33.934 32.600 -1.227 0.000 1.701 221 M HN 0.555 nan 8.290 nan 0.000 0.470 222 W N 5.549 126.664 121.300 -0.309 0.000 2.238 222 W HA 0.545 5.416 4.660 0.352 0.000 0.321 222 W C -0.412 176.024 176.519 -0.139 0.000 1.293 222 W CA -0.207 57.020 57.345 -0.198 0.000 1.204 222 W CB 0.693 30.043 29.460 -0.183 0.000 1.167 222 W HN 0.327 nan 8.180 nan 0.000 0.553 223 M N 3.227 122.922 119.600 0.158 0.000 2.457 223 M HA 0.351 5.042 4.480 0.352 0.000 0.300 223 M C -0.691 175.696 176.300 0.144 0.000 1.141 223 M CA -1.254 54.112 55.300 0.110 0.000 0.901 223 M CB 2.304 34.942 32.600 0.063 0.000 1.687 223 M HN 0.437 nan 8.290 nan 0.000 0.449 224 R N 0.708 121.276 120.500 0.113 0.000 2.310 224 R HA 0.543 5.095 4.340 0.352 0.000 0.316 224 R C 0.694 177.056 176.300 0.104 0.000 1.004 224 R CA 0.690 56.858 56.100 0.114 0.000 0.900 224 R CB 0.524 30.872 30.300 0.080 0.000 1.152 224 R HN 0.969 nan 8.270 nan 0.000 0.513 225 G N 3.642 112.520 108.800 0.129 0.000 2.622 225 G HA2 -0.390 3.781 3.960 0.352 0.000 0.307 225 G HA3 -0.390 3.781 3.960 0.352 0.000 0.307 225 G C 0.335 175.293 174.900 0.097 0.000 1.226 225 G CA 0.515 45.686 45.100 0.118 0.000 0.997 225 G HN 0.666 nan 8.290 nan 0.000 0.551 226 D N 1.472 121.917 120.400 0.076 0.000 2.347 226 D HA 0.064 4.915 4.640 0.352 0.000 0.215 226 D C 1.484 177.826 176.300 0.070 0.000 0.976 226 D CA 1.094 55.133 54.000 0.065 0.000 0.884 226 D CB 0.132 40.961 40.800 0.047 0.000 0.915 226 D HN 0.570 nan 8.370 nan 0.000 0.526 227 Q N 1.464 121.306 119.800 0.071 0.000 2.322 227 Q HA 0.111 4.663 4.340 0.352 0.000 0.256 227 Q C -0.556 175.492 176.000 0.080 0.000 0.960 227 Q CA -0.404 55.438 55.803 0.066 0.000 0.934 227 Q CB 0.756 29.524 28.738 0.051 0.000 1.200 227 Q HN 0.026 nan 8.270 nan 0.000 0.435 228 E N 3.232 123.488 120.200 0.093 0.000 2.415 228 E HA -0.024 4.538 4.350 0.352 0.000 0.263 228 E C -0.578 176.047 176.600 0.042 0.000 0.995 228 E CA 0.015 56.468 56.400 0.089 0.000 0.915 228 E CB 0.650 30.424 29.700 0.123 0.000 0.951 228 E HN 0.506 nan 8.360 nan 0.000 0.449 229 Q N 3.299 123.117 119.800 0.029 0.000 2.344 229 Q HA 0.008 4.560 4.340 0.352 0.000 0.253 229 Q C 0.793 176.763 176.000 -0.051 0.000 1.050 229 Q CA -0.064 55.737 55.803 -0.005 0.000 0.912 229 Q CB 1.035 29.777 28.738 0.006 0.000 1.258 229 Q HN 0.498 nan 8.270 nan 0.000 0.443 230 Q N 1.594 121.360 119.800 -0.056 0.000 2.152 230 Q HA -0.134 4.418 4.340 0.352 0.000 0.206 230 Q C 1.466 177.368 176.000 -0.164 0.000 0.985 230 Q CA 1.727 57.480 55.803 -0.084 0.000 0.863 230 Q CB -0.201 28.502 28.738 -0.058 0.000 0.904 230 Q HN 0.819 nan 8.270 nan 0.000 0.422 231 G N 0.468 109.159 108.800 -0.182 0.000 2.848 231 G HA2 -0.046 4.126 3.960 0.352 0.000 0.208 231 G HA3 -0.046 4.126 3.960 0.352 0.000 0.208 231 G C 0.203 174.830 174.900 -0.455 0.000 1.152 231 G CA -0.024 44.903 45.100 -0.288 0.000 0.789 231 G HN 0.155 nan 8.290 nan 0.000 0.531 232 T N 1.419 115.786 114.554 -0.312 0.000 2.867 232 T HA 0.150 4.712 4.350 0.352 0.000 0.297 232 T C -0.558 173.918 174.700 -0.374 0.000 0.989 232 T CA 0.513 62.475 62.100 -0.230 0.000 1.159 232 T CB 0.210 69.013 68.868 -0.107 0.000 0.928 232 T HN 0.385 nan 8.240 nan 0.000 0.538 233 H N 1.746 120.785 119.070 -0.053 0.000 2.539 233 H HA 0.396 5.164 4.556 0.353 0.000 0.332 233 H C 0.294 175.572 175.328 -0.082 0.000 1.031 233 H CA -0.807 55.202 56.048 -0.064 0.000 1.206 233 H CB 0.987 30.714 29.762 -0.058 0.000 1.446 233 H HN 0.417 nan 8.280 nan 0.000 0.496 234 R N 2.506 123.013 120.500 0.012 0.000 2.389 234 R HA 0.273 4.825 4.340 0.352 0.000 0.295 234 R C 0.492 176.760 176.300 -0.054 0.000 1.075 234 R CA -0.257 55.796 56.100 -0.079 0.000 1.005 234 R CB 0.477 30.718 30.300 -0.098 0.000 0.987 234 R HN 0.822 nan 8.270 nan 0.000 0.452 235 G N 2.085 110.823 108.800 -0.104 0.000 2.516 235 G HA2 0.036 4.208 3.960 0.352 0.000 0.276 235 G HA3 0.036 4.208 3.960 0.352 0.000 0.276 235 G C -0.729 174.134 174.900 -0.061 0.000 1.390 235 G CA -0.591 44.472 45.100 -0.061 0.000 1.050 235 G HN 0.622 nan 8.290 nan 0.000 0.519 236 D N -0.597 119.811 120.400 0.012 0.000 2.341 236 D HA 0.253 5.105 4.640 0.352 0.000 0.245 236 D C -0.250 176.100 176.300 0.084 0.000 1.106 236 D CA 0.195 54.249 54.000 0.090 0.000 0.905 236 D CB 0.851 41.722 40.800 0.118 0.000 1.202 236 D HN 0.070 nan 8.370 nan 0.000 0.426 237 F N 1.077 121.067 119.950 0.068 0.000 2.467 237 F HA 0.192 4.931 4.527 0.352 0.000 0.362 237 F C 0.553 176.539 175.800 0.310 0.000 1.090 237 F CA -0.195 57.878 58.000 0.122 0.000 1.202 237 F CB 0.336 39.207 39.000 -0.215 0.000 1.113 237 F HN -0.076 nan 8.300 nan 0.000 0.541 238 L N 6.130 127.702 121.223 0.581 0.000 2.346 238 L HA 0.514 5.066 4.340 0.352 0.000 0.276 238 L C -2.404 174.736 176.870 0.451 0.000 1.006 238 L CA -2.298 52.801 54.840 0.431 0.000 0.817 238 L CB 2.110 44.292 42.059 0.206 0.000 1.272 238 L HN 0.324 nan 8.230 nan 0.000 0.421 239 P HA 0.201 nan 4.420 nan 0.000 0.284 239 P C -1.195 176.037 177.300 -0.113 0.000 1.253 239 P CA -0.532 62.432 63.100 -0.227 0.000 0.800 239 P CB 1.116 32.623 31.700 -0.323 0.000 0.961 240 N N 0.928 119.533 118.700 -0.159 0.000 2.434 240 N HA 0.266 5.218 4.740 0.352 0.000 0.266 240 N C 1.104 176.553 175.510 -0.101 0.000 1.223 240 N CA -0.457 52.551 53.050 -0.071 0.000 0.972 240 N CB 0.613 39.090 38.487 -0.017 0.000 1.207 240 N HN 0.381 nan 8.380 nan 0.000 0.525 241 A N -0.131 122.658 122.820 -0.051 0.000 2.238 241 A HA -0.037 4.495 4.320 0.352 0.000 0.208 241 A C 0.289 177.843 177.584 -0.050 0.000 1.177 241 A CA 0.446 52.456 52.037 -0.044 0.000 0.804 241 A CB -0.281 18.706 19.000 -0.022 0.000 0.823 241 A HN 0.645 nan 8.150 nan 0.000 0.482 242 D N -0.720 119.643 120.400 -0.061 0.000 2.772 242 D HA 0.137 4.989 4.640 0.352 0.000 0.272 242 D C -0.266 175.977 176.300 -0.096 0.000 1.314 242 D CA -0.293 53.672 54.000 -0.059 0.000 0.835 242 D CB -0.993 39.788 40.800 -0.031 0.000 1.080 242 D HN 0.392 nan 8.370 nan 0.000 0.482 243 E N -0.288 119.832 120.200 -0.134 0.000 2.297 243 E HA -0.199 4.363 4.350 0.352 0.000 0.228 243 E C -0.335 176.149 176.600 -0.193 0.000 1.213 243 E CA 1.034 57.321 56.400 -0.189 0.000 0.712 243 E CB -2.011 27.573 29.700 -0.193 0.000 1.202 243 E HN 0.735 nan 8.360 nan 0.000 0.376 244 T N -3.825 110.608 114.554 -0.202 0.000 2.804 244 T HA 0.686 5.248 4.350 0.352 0.000 0.290 244 T C -0.769 173.692 174.700 -0.397 0.000 1.099 244 T CA -0.974 61.050 62.100 -0.126 0.000 1.011 244 T CB 1.462 70.328 68.868 -0.002 0.000 1.291 244 T HN 0.235 nan 8.240 nan 0.000 0.523 245 W N -0.453 120.667 121.300 -0.300 0.000 2.719 245 W HA 0.718 5.589 4.660 0.351 0.000 0.352 245 W C -1.139 175.116 176.519 -0.439 0.000 1.085 245 W CA -1.014 56.069 57.345 -0.435 0.000 1.187 245 W CB 1.611 30.595 29.460 -0.792 0.000 1.417 245 W HN 0.823 nan 8.180 nan 0.000 0.557 246 Y N 2.595 122.961 120.300 0.110 0.000 2.425 246 Y HA 0.700 5.462 4.550 0.353 0.000 0.344 246 Y C -1.570 174.439 175.900 0.183 0.000 0.969 246 Y CA -1.307 56.894 58.100 0.167 0.000 1.052 246 Y CB 1.289 39.842 38.460 0.154 0.000 1.215 246 Y HN 0.359 nan 8.280 nan 0.000 0.451 247 L N 5.285 126.466 121.223 -0.069 0.000 2.472 247 L HA 0.495 5.047 4.340 0.352 0.000 0.260 247 L C -1.872 174.762 176.870 -0.394 0.000 0.963 247 L CA -0.323 54.405 54.840 -0.187 0.000 0.829 247 L CB 2.480 44.319 42.059 -0.368 0.000 1.348 247 L HN 0.742 nan 8.230 nan 0.000 0.408 248 Q N 3.064 122.700 119.800 -0.273 0.000 2.301 248 Q HA 0.904 5.455 4.340 0.352 0.000 0.267 248 Q C -1.147 174.690 176.000 -0.271 0.000 1.035 248 Q CA -0.990 54.603 55.803 -0.351 0.000 0.856 248 Q CB 2.359 30.938 28.738 -0.266 0.000 1.337 248 Q HN 0.809 nan 8.270 nan 0.000 0.450 249 A N 1.168 123.834 122.820 -0.256 0.000 2.371 249 A HA 0.749 5.280 4.320 0.352 0.000 0.311 249 A C -0.497 177.138 177.584 0.084 0.000 1.068 249 A CA -0.588 51.373 52.037 -0.125 0.000 0.744 249 A CB 1.427 20.294 19.000 -0.221 0.000 1.239 249 A HN 0.701 nan 8.150 nan 0.000 0.435 250 T N -0.557 114.049 114.554 0.086 0.000 2.908 250 T HA 0.738 5.300 4.350 0.352 0.000 0.290 250 T C -0.875 173.779 174.700 -0.077 0.000 1.034 250 T CA -0.668 61.457 62.100 0.041 0.000 1.010 250 T CB 1.429 70.285 68.868 -0.019 0.000 1.068 250 T HN 1.311 nan 8.240 nan 0.000 0.481 251 L N 1.246 122.251 121.223 -0.364 0.000 2.470 251 L HA 0.561 5.112 4.340 0.352 0.000 0.268 251 L C -1.708 174.922 176.870 -0.400 0.000 0.964 251 L CA -0.423 54.145 54.840 -0.453 0.000 0.839 251 L CB 2.066 43.628 42.059 -0.828 0.000 1.276 251 L HN 0.647 nan 8.230 nan 0.000 0.403 252 D N 4.069 124.330 120.400 -0.231 0.000 2.312 252 D HA 0.466 5.317 4.640 0.352 0.000 0.252 252 D C -0.426 175.743 176.300 -0.217 0.000 1.150 252 D CA 0.385 54.271 54.000 -0.189 0.000 0.870 252 D CB 1.710 42.456 40.800 -0.091 0.000 1.153 252 D HN 0.431 nan 8.370 nan 0.000 0.457 253 V N -0.014 119.756 119.914 -0.239 0.000 2.656 253 V HA 0.408 4.739 4.120 0.352 0.000 0.307 253 V C -0.026 175.980 176.094 -0.146 0.000 1.051 253 V CA -1.153 61.011 62.300 -0.227 0.000 0.893 253 V CB 2.029 33.648 31.823 -0.339 0.000 0.999 253 V HN 0.498 nan 8.190 nan 0.000 0.426 254 E N 4.234 124.374 120.200 -0.101 0.000 2.493 254 E HA 0.349 4.911 4.350 0.352 0.000 0.255 254 E C 0.603 177.158 176.600 -0.076 0.000 0.999 254 E CA 0.106 56.473 56.400 -0.055 0.000 0.934 254 E CB 0.977 30.654 29.700 -0.037 0.000 0.940 254 E HN 1.448 nan 8.360 nan 0.000 0.473 255 A N 3.864 126.644 122.820 -0.066 0.000 2.603 255 A HA 0.253 4.784 4.320 0.352 0.000 0.235 255 A C 1.405 178.955 177.584 -0.057 0.000 1.035 255 A CA 0.871 52.852 52.037 -0.093 0.000 0.755 255 A CB -0.551 18.363 19.000 -0.143 0.000 0.954 255 A HN 1.371 nan 8.150 nan 0.000 0.511 256 G N 0.793 109.566 108.800 -0.046 0.000 2.199 256 G HA2 -0.245 3.927 3.960 0.352 0.000 0.254 256 G HA3 -0.245 3.927 3.960 0.352 0.000 0.254 256 G C 0.366 175.260 174.900 -0.011 0.000 0.982 256 G CA 0.718 45.810 45.100 -0.014 0.000 0.632 256 G HN 1.587 nan 8.290 nan 0.000 0.529 257 E N 0.441 120.615 120.200 -0.043 0.000 3.388 257 E HA 0.380 4.941 4.350 0.352 0.000 0.214 257 E C 0.699 177.252 176.600 -0.079 0.000 1.040 257 E CA 0.045 56.420 56.400 -0.042 0.000 1.327 257 E CB 0.058 29.731 29.700 -0.045 0.000 1.243 257 E HN 0.530 nan 8.360 nan 0.000 0.444 258 E N 0.129 120.287 120.200 -0.071 0.000 2.431 258 E HA 0.222 4.783 4.350 0.352 0.000 0.200 258 E C 0.569 177.214 176.600 0.075 0.000 0.995 258 E CA 0.183 56.487 56.400 -0.160 0.000 0.915 258 E CB 0.758 30.261 29.700 -0.329 0.000 0.930 258 E HN 0.374 nan 8.360 nan 0.000 0.496 259 A N 0.897 123.803 122.820 0.143 0.000 2.540 259 A HA 0.391 4.922 4.320 0.352 0.000 0.239 259 A C 1.376 179.050 177.584 0.149 0.000 1.061 259 A CA 0.854 53.001 52.037 0.183 0.000 0.758 259 A CB -0.395 18.679 19.000 0.123 0.000 0.991 259 A HN 0.390 nan 8.150 nan 0.000 0.502 260 G N 1.059 109.976 108.800 0.194 0.000 2.217 260 G HA2 -0.198 3.974 3.960 0.352 0.000 0.246 260 G HA3 -0.198 3.974 3.960 0.352 0.000 0.246 260 G C 0.157 175.199 174.900 0.238 0.000 0.990 260 G CA 0.269 45.479 45.100 0.183 0.000 0.627 260 G HN 0.809 nan 8.290 nan 0.000 0.522 261 L N 0.894 122.274 121.223 0.263 0.000 2.395 261 L HA 0.699 5.250 4.340 0.352 0.000 0.269 261 L C 0.676 177.812 176.870 0.443 0.000 1.133 261 L CA 0.012 55.039 54.840 0.311 0.000 0.812 261 L CB 1.487 43.664 42.059 0.196 0.000 1.125 261 L HN 0.485 nan 8.230 nan 0.000 0.452 262 A N 1.505 124.537 122.820 0.354 0.000 2.556 262 A HA 0.524 5.055 4.320 0.352 0.000 0.294 262 A C -1.311 176.144 177.584 -0.215 0.000 1.091 262 A CA -0.511 51.572 52.037 0.076 0.000 0.704 262 A CB 1.644 20.483 19.000 -0.268 0.000 1.300 262 A HN 0.751 nan 8.150 nan 0.000 0.406 263 c N 1.243 119.475 118.600 -0.614 0.000 2.330 263 c HA 0.792 5.574 4.570 0.352 0.000 0.344 263 c C 0.378 174.161 174.090 -0.513 0.000 1.273 263 c CA -0.348 55.423 56.329 -0.930 0.000 1.879 263 c CB -0.155 41.665 42.510 -1.150 0.000 2.376 263 c HN 0.892 nan 8.230 nan 0.000 0.534 264 R N 4.165 124.416 120.500 -0.416 0.000 2.562 264 R HA 0.776 5.327 4.340 0.352 0.000 0.298 264 R C -1.682 174.530 176.300 -0.147 0.000 0.961 264 R CA -0.424 55.562 56.100 -0.191 0.000 0.881 264 R CB 1.489 31.795 30.300 0.010 0.000 1.159 264 R HN 0.651 nan 8.270 nan 0.000 0.450 265 V N 4.550 124.427 119.914 -0.062 0.000 2.483 265 V HA 0.393 4.725 4.120 0.352 0.000 0.297 265 V C -0.632 175.514 176.094 0.086 0.000 1.027 265 V CA -0.840 61.439 62.300 -0.035 0.000 0.855 265 V CB 1.815 33.557 31.823 -0.135 0.000 0.995 265 V HN 0.740 nan 8.190 nan 0.000 0.424 266 K N 4.100 124.619 120.400 0.198 0.000 2.244 266 K HA 0.624 5.155 4.320 0.352 0.000 0.260 266 K C -0.974 175.697 176.600 0.117 0.000 0.951 266 K CA -0.702 55.657 56.287 0.121 0.000 0.826 266 K CB 1.586 34.122 32.500 0.059 0.000 1.108 266 K HN 0.802 nan 8.250 nan 0.000 0.433 267 H N 0.606 119.663 119.070 -0.021 0.000 3.046 267 H HA 0.027 4.795 4.556 0.352 0.000 0.363 267 H C 0.491 175.826 175.328 0.011 0.000 1.203 267 H CA -0.210 55.826 56.048 -0.020 0.000 1.169 267 H CB 1.980 31.722 29.762 -0.035 0.000 1.851 267 H HN 0.682 nan 8.280 nan 0.000 0.546 268 S N 1.938 117.262 115.700 -0.627 0.000 2.402 268 S HA -0.237 4.444 4.470 0.352 0.000 0.233 268 S C 1.885 176.434 174.600 -0.086 0.000 1.030 268 S CA 1.660 59.676 58.200 -0.307 0.000 1.003 268 S CB -0.477 62.530 63.200 -0.322 0.000 0.813 268 S HN 0.589 nan 8.310 nan 0.000 0.477 269 S N 1.545 117.297 115.700 0.087 0.000 2.481 269 S HA 0.178 4.860 4.470 0.352 0.000 0.231 269 S C 1.562 176.260 174.600 0.162 0.000 0.996 269 S CA 0.480 58.819 58.200 0.231 0.000 0.942 269 S CB -0.652 62.801 63.200 0.423 0.000 0.768 269 S HN 0.565 nan 8.310 nan 0.000 0.520 270 L N 0.855 122.160 121.223 0.136 0.000 2.585 270 L HA 0.333 4.884 4.340 0.352 0.000 0.226 270 L C 1.760 178.660 176.870 0.051 0.000 1.113 270 L CA 0.202 55.099 54.840 0.095 0.000 0.876 270 L CB -0.931 41.183 42.059 0.093 0.000 1.072 270 L HN 0.608 nan 8.230 nan 0.000 0.468 271 G N 0.764 109.583 108.800 0.032 0.000 2.547 271 G HA2 -0.321 3.850 3.960 0.352 0.000 0.271 271 G HA3 -0.321 3.850 3.960 0.352 0.000 0.271 271 G C 0.641 175.538 174.900 -0.006 0.000 1.209 271 G CA -0.148 44.957 45.100 0.008 0.000 0.959 271 G HN 0.346 nan 8.290 nan 0.000 0.563 272 G N -0.241 108.553 108.800 -0.010 0.000 3.448 272 G HA2 0.439 4.611 3.960 0.352 0.000 0.261 272 G HA3 0.439 4.611 3.960 0.352 0.000 0.261 272 G C 0.588 175.482 174.900 -0.009 0.000 1.173 272 G CA 0.606 45.693 45.100 -0.022 0.000 0.835 272 G HN 0.602 nan 8.290 nan 0.000 0.534 273 Q N 1.826 121.631 119.800 0.007 0.000 2.810 273 Q HA 0.138 4.690 4.340 0.352 0.000 0.236 273 Q C -0.777 175.235 176.000 0.019 0.000 1.278 273 Q CA -0.532 55.281 55.803 0.016 0.000 1.065 273 Q CB 0.725 29.478 28.738 0.025 0.000 1.364 273 Q HN 0.249 nan 8.270 nan 0.000 0.570 274 D N 1.418 121.823 120.400 0.009 0.000 2.400 274 D HA 0.068 4.920 4.640 0.352 0.000 0.238 274 D C 0.274 176.577 176.300 0.004 0.000 1.157 274 D CA 0.285 54.292 54.000 0.012 0.000 0.889 274 D CB 1.013 41.819 40.800 0.010 0.000 1.199 274 D HN 0.356 nan 8.370 nan 0.000 0.436 275 I N 1.865 122.432 120.570 -0.006 0.000 2.416 275 I HA 0.151 4.532 4.170 0.352 0.000 0.288 275 I C 0.213 176.278 176.117 -0.086 0.000 1.051 275 I CA -0.045 61.235 61.300 -0.032 0.000 1.375 275 I CB 0.365 38.343 38.000 -0.037 0.000 1.407 275 I HN 0.043 nan 8.210 nan 0.000 0.516 276 I N 7.622 128.123 120.570 -0.115 0.000 2.418 276 I HA 0.370 4.751 4.170 0.352 0.000 0.287 276 I C -0.673 175.257 176.117 -0.312 0.000 1.008 276 I CA -0.464 60.680 61.300 -0.260 0.000 1.104 276 I CB 1.702 39.519 38.000 -0.304 0.000 1.264 276 I HN 0.347 nan 8.210 nan 0.000 0.438 277 L N 6.955 127.970 121.223 -0.346 0.000 2.316 277 L HA 0.455 5.007 4.340 0.352 0.000 0.280 277 L C -1.059 175.696 176.870 -0.191 0.000 1.006 277 L CA -0.679 54.047 54.840 -0.189 0.000 0.836 277 L CB 1.122 43.125 42.059 -0.094 0.000 1.221 277 L HN 0.456 nan 8.230 nan 0.000 0.418 278 Y N 1.981 122.331 120.300 0.083 0.000 2.316 278 Y HA 0.093 4.855 4.550 0.353 0.000 0.331 278 Y C 0.287 176.316 175.900 0.215 0.000 1.083 278 Y CA -0.159 58.031 58.100 0.150 0.000 1.206 278 Y CB 0.989 39.512 38.460 0.105 0.000 1.195 278 Y HN 0.542 nan 8.280 nan 0.000 0.497 279 W N 3.932 125.414 121.300 0.303 0.000 2.210 279 W HA 0.326 5.197 4.660 0.352 0.000 0.330 279 W C 0.514 177.145 176.519 0.187 0.000 1.334 279 W CA 0.666 58.163 57.345 0.254 0.000 1.227 279 W CB 0.821 30.438 29.460 0.261 0.000 1.178 279 W HN 0.825 nan 8.180 nan 0.000 0.560 280 G N 3.199 111.621 108.800 -0.630 0.000 2.303 280 G HA2 -0.143 4.029 3.960 0.352 0.000 0.260 280 G HA3 -0.143 4.029 3.960 0.352 0.000 0.260 280 G C -0.337 174.469 174.900 -0.157 0.000 1.106 280 G CA 0.392 45.223 45.100 -0.449 0.000 0.900 280 G HN 1.044 nan 8.290 nan 0.000 0.495 281 S N 0.000 115.612 115.700 -0.146 0.000 2.498 281 S HA 0.000 4.681 4.470 0.352 0.000 0.327 281 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 281 S CB 0.000 63.221 63.200 0.034 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517