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 1f0s_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEXGcARGKY GIYTKVTAFL KWIDRSMKT 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 0.000 176.102 176.117 -0.025 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 17 V N 5.608 125.522 119.914 -0.000 0.000 2.432 17 V HA 0.737 4.846 4.120 -0.018 0.000 0.271 17 V C 1.046 177.149 176.094 0.016 0.000 1.046 17 V CA 0.970 63.276 62.300 0.011 0.000 0.945 17 V CB 0.442 32.294 31.823 0.049 0.000 0.992 17 V HN 1.171 nan 8.190 nan 0.000 0.471 18 G N 4.074 112.880 108.800 0.009 0.000 2.525 18 G HA2 0.314 4.263 3.960 -0.018 0.000 0.248 18 G HA3 0.314 4.263 3.960 -0.018 0.000 0.248 18 G C 0.557 175.456 174.900 -0.002 0.000 1.238 18 G CA -0.349 44.760 45.100 0.015 0.000 0.926 18 G HN 2.348 nan 8.290 nan 0.000 0.574 19 G N -1.790 107.012 108.800 0.004 0.000 2.692 19 G HA2 0.248 4.198 3.960 -0.018 0.000 0.248 19 G HA3 0.248 4.198 3.960 -0.018 0.000 0.248 19 G C -0.186 174.705 174.900 -0.015 0.000 1.340 19 G CA 1.446 46.544 45.100 -0.005 0.000 0.896 19 G HN 1.678 nan 8.290 nan 0.000 0.570 20 Q N 0.101 119.887 119.800 -0.024 0.000 2.445 20 Q HA 0.566 4.895 4.340 -0.018 0.000 0.281 20 Q C 0.119 176.086 176.000 -0.055 0.000 1.101 20 Q CA -0.366 55.418 55.803 -0.032 0.000 0.833 20 Q CB 1.295 30.019 28.738 -0.024 0.000 1.416 20 Q HN 0.844 nan 8.270 nan 0.000 0.451 21 E N -0.643 119.521 120.200 -0.060 0.000 2.313 21 E HA 0.384 4.724 4.350 -0.018 0.000 0.272 21 E C -0.724 175.820 176.600 -0.093 0.000 1.038 21 E CA -0.628 55.720 56.400 -0.088 0.000 0.863 21 E CB 0.777 30.432 29.700 -0.074 0.000 1.060 21 E HN 0.346 nan 8.360 nan 0.000 0.402 22 c N 3.489 122.010 118.600 -0.130 0.000 2.648 22 c HA 0.137 4.696 4.570 -0.018 0.000 0.415 22 c C 0.528 174.549 174.090 -0.115 0.000 1.366 22 c CA -0.546 55.702 56.329 -0.135 0.000 1.756 22 c CB -0.825 41.571 42.510 -0.189 0.000 2.549 22 c HN 0.574 nan 8.230 nan 0.000 0.597 23 K N 1.766 122.106 120.400 -0.100 0.000 2.098 23 K HA 0.198 4.508 4.320 -0.018 0.000 0.244 23 K C 0.037 176.575 176.600 -0.102 0.000 1.014 23 K CA -0.644 55.594 56.287 -0.082 0.000 0.917 23 K CB 0.270 32.733 32.500 -0.062 0.000 1.072 23 K HN 0.596 nan 8.250 nan 0.000 0.477 24 D N 0.539 120.890 120.400 -0.082 0.000 2.793 24 D HA -0.008 4.622 4.640 -0.018 0.000 0.230 24 D C 0.933 177.161 176.300 -0.119 0.000 1.139 24 D CA 1.895 55.842 54.000 -0.088 0.000 0.838 24 D CB -0.068 40.695 40.800 -0.061 0.000 1.149 24 D HN 0.671 nan 8.370 nan 0.000 0.526 25 G N 3.439 112.144 108.800 -0.158 0.000 2.168 25 G HA2 -0.356 3.593 3.960 -0.018 0.000 0.257 25 G HA3 -0.356 3.593 3.960 -0.018 0.000 0.257 25 G C 0.948 175.664 174.900 -0.306 0.000 0.997 25 G CA 0.599 45.570 45.100 -0.215 0.000 0.708 25 G HN 0.619 nan 8.290 nan 0.000 0.520 26 E N -1.321 118.695 120.200 -0.307 0.000 2.250 26 E HA 0.115 4.455 4.350 -0.018 0.000 0.192 26 E C 0.817 177.079 176.600 -0.563 0.000 0.986 26 E CA 0.984 57.176 56.400 -0.346 0.000 0.849 26 E CB 0.177 29.753 29.700 -0.206 0.000 0.797 26 E HN 0.525 nan 8.360 nan 0.000 0.482 27 c N 1.695 119.911 118.600 -0.639 0.000 3.290 27 c HA 0.233 4.792 4.570 -0.018 0.000 0.206 27 c C -1.557 171.919 174.090 -1.023 0.000 1.639 27 c CA -1.106 54.691 56.329 -0.887 0.000 1.408 27 c CB 0.094 42.361 42.510 -0.404 0.000 2.197 27 c HN 0.274 nan 8.230 nan 0.000 0.508 28 P HA -0.115 nan 4.420 nan 0.000 0.220 28 P C 0.910 177.913 177.300 -0.495 0.000 1.148 28 P CA 1.495 64.157 63.100 -0.729 0.000 0.803 28 P CB -0.018 31.306 31.700 -0.626 0.000 0.782 29 W N -0.234 121.008 121.300 -0.096 0.000 3.180 29 W HA 0.322 4.971 4.660 -0.018 0.000 0.254 29 W C 0.736 177.247 176.519 -0.014 0.000 1.318 29 W CA -0.635 56.673 57.345 -0.062 0.000 1.608 29 W CB -1.674 27.747 29.460 -0.065 0.000 1.124 29 W HN -0.084 nan 8.180 nan 0.000 0.694 30 Q N 2.400 122.205 119.800 0.009 0.000 2.313 30 Q HA 0.459 4.789 4.340 -0.018 0.000 0.266 30 Q C -0.354 175.711 176.000 0.108 0.000 0.989 30 Q CA 0.296 56.156 55.803 0.094 0.000 0.890 30 Q CB 0.910 29.651 28.738 0.005 0.000 1.200 30 Q HN 0.242 nan 8.270 nan 0.000 0.396 31 A N 3.862 126.761 122.820 0.132 0.000 2.384 31 A HA 0.806 5.115 4.320 -0.018 0.000 0.312 31 A C -1.828 175.814 177.584 0.096 0.000 1.113 31 A CA -0.755 51.345 52.037 0.105 0.000 0.779 31 A CB 1.398 20.453 19.000 0.092 0.000 1.307 31 A HN 0.695 nan 8.150 nan 0.000 0.436 32 L N 0.977 122.225 121.223 0.041 0.000 2.410 32 L HA 0.614 4.943 4.340 -0.018 0.000 0.270 32 L C -1.357 175.445 176.870 -0.114 0.000 0.983 32 L CA -0.291 54.523 54.840 -0.042 0.000 0.822 32 L CB 1.693 43.679 42.059 -0.121 0.000 1.285 32 L HN 0.625 nan 8.230 nan 0.000 0.409 33 L N 6.348 127.397 121.223 -0.289 0.000 2.265 33 L HA 0.512 4.842 4.340 -0.018 0.000 0.288 33 L C -0.148 176.403 176.870 -0.531 0.000 1.058 33 L CA -0.537 54.057 54.840 -0.410 0.000 0.809 33 L CB 0.902 42.426 42.059 -0.893 0.000 1.179 33 L HN 0.597 nan 8.230 nan 0.000 0.429 34 I N 0.352 120.891 120.570 -0.052 0.000 2.530 34 I HA 0.508 4.668 4.170 -0.018 0.000 0.297 34 I C -0.349 176.050 176.117 0.471 0.000 1.011 34 I CA -0.900 60.480 61.300 0.135 0.000 1.107 34 I CB 1.808 39.848 38.000 0.067 0.000 1.285 34 I HN 0.532 nan 8.210 nan 0.000 0.436 35 N N 3.784 122.796 118.700 0.520 0.000 2.364 35 N HA 0.129 4.858 4.740 -0.018 0.000 0.264 35 N C 0.488 176.109 175.510 0.184 0.000 1.263 35 N CA -0.460 52.800 53.050 0.350 0.000 0.959 35 N CB 0.233 38.799 38.487 0.132 0.000 1.204 35 N HN 0.651 nan 8.380 nan 0.000 0.550 36 E N -0.758 119.511 120.200 0.114 0.000 2.219 36 E HA -0.186 4.153 4.350 -0.018 0.000 0.198 36 E C 0.078 176.711 176.600 0.054 0.000 0.998 36 E CA 1.072 57.514 56.400 0.070 0.000 0.818 36 E CB -0.093 29.633 29.700 0.042 0.000 0.741 36 E HN 0.584 nan 8.360 nan 0.000 0.477 37 E N 0.206 120.441 120.200 0.057 0.000 2.444 37 E HA 0.058 4.398 4.350 -0.018 0.000 0.191 37 E C -0.067 176.560 176.600 0.044 0.000 1.041 37 E CA -0.215 56.210 56.400 0.042 0.000 0.883 37 E CB 0.065 29.786 29.700 0.034 0.000 1.024 37 E HN 0.214 nan 8.360 nan 0.000 0.470 38 N N 1.035 119.772 118.700 0.061 0.000 2.878 38 N HA -0.176 4.553 4.740 -0.018 0.000 0.247 38 N C -0.896 174.636 175.510 0.036 0.000 1.021 38 N CA 0.942 54.020 53.050 0.046 0.000 0.873 38 N CB -0.532 37.965 38.487 0.016 0.000 1.128 38 N HN 0.258 nan 8.380 nan 0.000 0.571 39 E N -0.007 120.236 120.200 0.071 0.000 2.249 39 E HA 0.445 4.784 4.350 -0.018 0.000 0.280 39 E C 0.779 177.443 176.600 0.108 0.000 1.016 39 E CA -0.268 56.169 56.400 0.063 0.000 0.830 39 E CB 0.968 30.713 29.700 0.075 0.000 1.081 39 E HN 0.274 nan 8.360 nan 0.000 0.395 40 G N 1.535 110.343 108.800 0.013 0.000 2.432 40 G HA2 0.266 4.215 3.960 -0.018 0.000 0.257 40 G HA3 0.266 4.215 3.960 -0.018 0.000 0.257 40 G C -0.057 174.888 174.900 0.075 0.000 1.238 40 G CA -0.387 44.684 45.100 -0.047 0.000 0.838 40 G HN 0.640 nan 8.290 nan 0.000 0.547 41 F N -1.032 118.907 119.950 -0.018 0.000 2.831 41 F HA 0.568 5.085 4.527 -0.016 0.000 0.334 41 F C 0.358 176.145 175.800 -0.022 0.000 1.071 41 F CA -1.236 56.755 58.000 -0.013 0.000 1.172 41 F CB 0.139 39.122 39.000 -0.028 0.000 1.054 41 F HN 0.512 nan 8.300 nan 0.000 0.572 42 c N 0.344 118.667 118.600 -0.460 0.000 3.321 42 c HA 0.815 5.375 4.570 -0.018 0.000 0.329 42 c C 0.590 174.528 174.090 -0.253 0.000 1.394 42 c CA -0.425 55.734 56.329 -0.284 0.000 1.291 42 c CB 1.251 43.562 42.510 -0.331 0.000 1.606 42 c HN 0.671 nan 8.230 nan 0.000 0.463 43 G N -0.329 108.403 108.800 -0.113 0.000 2.705 43 G HA2 0.831 4.780 3.960 -0.018 0.000 0.299 43 G HA3 0.831 4.780 3.960 -0.018 0.000 0.299 43 G C -0.484 174.399 174.900 -0.028 0.000 1.315 43 G CA 0.102 45.187 45.100 -0.026 0.000 1.045 43 G HN 1.377 nan 8.290 nan 0.000 0.517 44 G N -2.135 106.692 108.800 0.045 0.000 2.623 44 G HA2 0.556 4.505 3.960 -0.018 0.000 0.290 44 G HA3 0.556 4.505 3.960 -0.018 0.000 0.290 44 G C -1.424 173.552 174.900 0.127 0.000 1.437 44 G CA -0.359 44.784 45.100 0.072 0.000 0.798 44 G HN 0.665 nan 8.290 nan 0.000 0.488 45 T N 0.979 115.622 114.554 0.148 0.000 2.841 45 T HA 0.445 4.784 4.350 -0.018 0.000 0.285 45 T C 0.101 174.911 174.700 0.183 0.000 0.991 45 T CA -0.219 61.992 62.100 0.185 0.000 0.966 45 T CB 1.261 70.229 68.868 0.165 0.000 0.962 45 T HN 0.427 nan 8.240 nan 0.000 0.438 46 I N 4.078 124.770 120.570 0.205 0.000 2.505 46 I HA 0.101 4.260 4.170 -0.018 0.000 0.287 46 I C 1.146 177.369 176.117 0.177 0.000 1.104 46 I CA 0.027 61.437 61.300 0.184 0.000 1.387 46 I CB 0.600 38.702 38.000 0.170 0.000 1.404 46 I HN 0.600 nan 8.210 nan 0.000 0.528 47 L N 5.035 126.377 121.223 0.197 0.000 2.316 47 L HA 0.121 4.450 4.340 -0.018 0.000 0.207 47 L C 0.885 177.883 176.870 0.213 0.000 1.070 47 L CA 0.448 55.400 54.840 0.187 0.000 0.820 47 L CB -0.045 42.139 42.059 0.210 0.000 0.992 47 L HN 0.815 nan 8.230 nan 0.000 0.466 48 S N -2.185 113.689 115.700 0.290 0.000 2.683 48 S HA 0.069 4.528 4.470 -0.018 0.000 0.269 48 S C 0.350 175.160 174.600 0.350 0.000 1.165 48 S CA -0.344 58.078 58.200 0.370 0.000 0.840 48 S CB 1.050 64.466 63.200 0.361 0.000 1.169 48 S HN 0.271 nan 8.310 nan 0.000 0.490 49 E N -0.035 120.299 120.200 0.224 0.000 2.265 49 E HA -0.078 4.261 4.350 -0.018 0.000 0.196 49 E C 0.474 176.807 176.600 -0.445 0.000 0.996 49 E CA 1.309 57.549 56.400 -0.266 0.000 0.832 49 E CB -0.443 28.915 29.700 -0.571 0.000 0.756 49 E HN 0.555 nan 8.360 nan 0.000 0.491 50 F N -0.868 119.047 119.950 -0.059 0.000 2.752 50 F HA 0.297 4.813 4.527 -0.018 0.000 0.310 50 F C -0.091 175.428 175.800 -0.468 0.000 1.097 50 F CA -0.313 57.519 58.000 -0.280 0.000 1.238 50 F CB 0.690 39.460 39.000 -0.382 0.000 1.061 50 F HN -0.144 nan 8.300 nan 0.000 0.591 51 Y N 0.720 121.138 120.300 0.198 0.000 2.393 51 Y HA 0.567 5.106 4.550 -0.018 0.000 0.341 51 Y C -0.214 175.761 175.900 0.125 0.000 0.988 51 Y CA -1.465 56.724 58.100 0.149 0.000 1.078 51 Y CB 1.379 39.922 38.460 0.137 0.000 1.203 51 Y HN -0.342 nan 8.280 nan 0.000 0.453 52 I N 4.423 125.156 120.570 0.272 0.000 2.433 52 I HA 0.255 4.414 4.170 -0.018 0.000 0.292 52 I C -0.901 175.348 176.117 0.221 0.000 1.001 52 I CA -1.012 60.412 61.300 0.206 0.000 1.119 52 I CB 1.580 39.672 38.000 0.153 0.000 1.289 52 I HN 0.432 nan 8.210 nan 0.000 0.438 53 L N 6.441 127.781 121.223 0.195 0.000 2.264 53 L HA 0.620 4.950 4.340 -0.018 0.000 0.289 53 L C 0.050 177.004 176.870 0.139 0.000 1.044 53 L CA 0.771 55.724 54.840 0.188 0.000 0.807 53 L CB 1.238 43.411 42.059 0.190 0.000 1.192 53 L HN 0.760 nan 8.230 nan 0.000 0.425 54 T N 3.244 117.865 114.554 0.112 0.000 2.669 54 T HA 0.832 5.172 4.350 -0.018 0.000 0.283 54 T C -1.111 173.581 174.700 -0.013 0.000 1.019 54 T CA -0.141 61.981 62.100 0.036 0.000 1.039 54 T CB 1.355 70.218 68.868 -0.008 0.000 1.374 54 T HN 0.790 nan 8.240 nan 0.000 0.523 55 A N 0.637 123.398 122.820 -0.098 0.000 2.289 55 A HA 0.694 5.003 4.320 -0.018 0.000 0.298 55 A C 1.373 178.790 177.584 -0.278 0.000 1.208 55 A CA 0.172 52.113 52.037 -0.159 0.000 0.845 55 A CB 0.311 19.187 19.000 -0.206 0.000 1.125 55 A HN 1.074 nan 8.150 nan 0.000 0.517 56 A N 1.578 124.184 122.820 -0.356 0.000 1.978 56 A HA -0.190 4.119 4.320 -0.018 0.000 0.220 56 A C 1.803 178.981 177.584 -0.677 0.000 1.170 56 A CA 1.842 53.540 52.037 -0.565 0.000 0.636 56 A CB -0.993 17.503 19.000 -0.840 0.000 0.810 56 A HN 1.112 nan 8.150 nan 0.000 0.448 57 H N -1.894 116.808 119.070 -0.613 0.000 2.545 57 H HA -0.060 4.485 4.556 -0.018 0.000 0.282 57 H C 1.619 176.939 175.328 -0.013 0.000 1.020 57 H CA 1.308 57.234 56.048 -0.203 0.000 1.243 57 H CB -0.482 29.297 29.762 0.029 0.000 1.377 57 H HN 0.436 nan 8.280 nan 0.000 0.581 58 c N 0.954 119.304 118.600 -0.417 0.000 2.485 58 c HA 0.097 4.657 4.570 -0.018 0.000 0.277 58 c C 2.820 176.843 174.090 -0.112 0.000 1.376 58 c CA -0.095 56.094 56.329 -0.234 0.000 1.759 58 c CB -0.774 41.564 42.510 -0.287 0.000 1.970 58 c HN 0.519 nan 8.230 nan 0.000 0.509 59 L N -0.777 120.326 121.223 -0.199 0.000 2.549 59 L HA -0.109 4.220 4.340 -0.018 0.000 0.230 59 L C 0.564 177.338 176.870 -0.161 0.000 1.162 59 L CA 0.979 55.711 54.840 -0.180 0.000 0.834 59 L CB -0.479 41.450 42.059 -0.216 0.000 0.947 59 L HN 0.386 nan 8.230 nan 0.000 0.452 60 Y N 0.661 120.956 120.300 -0.009 0.000 2.883 60 Y HA 0.423 4.968 4.550 -0.008 0.000 0.385 60 Y C 1.053 176.926 175.900 -0.044 0.000 1.067 60 Y CA -1.451 56.656 58.100 0.010 0.000 1.682 60 Y CB -0.674 37.820 38.460 0.056 0.000 1.606 60 Y HN -0.008 nan 8.280 nan 0.000 0.508 61 A N 0.622 123.189 122.820 -0.420 0.000 2.586 61 A HA -0.031 4.279 4.320 -0.018 0.000 0.231 61 A C 1.732 179.299 177.584 -0.028 0.000 1.055 61 A CA 0.183 52.006 52.037 -0.358 0.000 0.756 61 A CB 0.436 18.973 19.000 -0.772 0.000 0.988 61 A HN 0.689 nan 8.150 nan 0.000 0.509 62 K N -0.052 120.356 120.400 0.014 0.000 1.991 62 K HA -0.067 4.242 4.320 -0.018 0.000 0.207 62 K C 0.872 177.551 176.600 0.131 0.000 1.045 62 K CA 1.388 57.719 56.287 0.075 0.000 0.937 62 K CB -0.004 32.519 32.500 0.040 0.000 0.720 62 K HN 0.676 nan 8.250 nan 0.000 0.438 63 R N -0.132 120.440 120.500 0.120 0.000 2.637 63 R HA 0.324 4.654 4.340 -0.018 0.000 0.291 63 R C -1.369 175.076 176.300 0.241 0.000 0.963 63 R CA -0.606 55.555 56.100 0.103 0.000 0.901 63 R CB 0.820 31.142 30.300 0.036 0.000 1.160 63 R HN 0.094 nan 8.270 nan 0.000 0.457 64 F N -0.373 119.641 119.950 0.106 0.000 2.713 64 F HA 0.646 5.162 4.527 -0.018 0.000 0.311 64 F C -1.497 174.378 175.800 0.125 0.000 1.141 64 F CA -1.066 57.046 58.000 0.187 0.000 0.939 64 F CB 1.351 40.601 39.000 0.418 0.000 1.325 64 F HN 0.368 nan 8.300 nan 0.000 0.453 65 K N 0.773 121.328 120.400 0.258 0.000 2.409 65 K HA 0.812 5.121 4.320 -0.018 0.000 0.252 65 K C -1.885 174.855 176.600 0.234 0.000 1.036 65 K CA -1.364 54.989 56.287 0.109 0.000 0.871 65 K CB 2.837 35.373 32.500 0.059 0.000 1.374 65 K HN 0.477 nan 8.250 nan 0.000 0.459 66 V N 1.626 121.635 119.914 0.158 0.000 2.409 66 V HA 0.390 4.499 4.120 -0.018 0.000 0.291 66 V C -0.484 175.678 176.094 0.113 0.000 1.020 66 V CA -0.768 61.615 62.300 0.138 0.000 0.848 66 V CB 1.259 33.164 31.823 0.137 0.000 0.990 66 V HN 0.606 nan 8.190 nan 0.000 0.430 67 R N 3.903 124.439 120.500 0.060 0.000 2.407 67 R HA 0.802 5.132 4.340 -0.018 0.000 0.303 67 R C -0.735 175.597 176.300 0.053 0.000 0.981 67 R CA -0.371 55.759 56.100 0.049 0.000 0.905 67 R CB 1.782 32.069 30.300 -0.021 0.000 1.099 67 R HN 0.680 nan 8.270 nan 0.000 0.459 68 V N 0.907 120.867 119.914 0.077 0.000 3.126 68 V HA 0.800 4.910 4.120 -0.018 0.000 0.314 68 V C 0.654 176.782 176.094 0.057 0.000 1.138 68 V CA -0.170 62.170 62.300 0.067 0.000 1.034 68 V CB 1.473 33.332 31.823 0.060 0.000 1.075 68 V HN 0.948 nan 8.190 nan 0.000 0.442 69 G N 0.710 109.535 108.800 0.042 0.000 2.168 69 G HA2 -0.224 3.725 3.960 -0.018 0.000 0.257 69 G HA3 -0.224 3.725 3.960 -0.018 0.000 0.257 69 G C -0.138 174.783 174.900 0.036 0.000 0.997 69 G CA 0.710 45.823 45.100 0.023 0.000 0.708 69 G HN 1.186 nan 8.290 nan 0.000 0.520 70 D N -0.946 119.499 120.400 0.075 0.000 2.177 70 D HA 0.638 5.267 4.640 -0.018 0.000 0.247 70 D C 1.359 177.819 176.300 0.267 0.000 1.063 70 D CA -0.713 53.351 54.000 0.107 0.000 0.867 70 D CB 0.634 41.436 40.800 0.004 0.000 1.168 70 D HN 0.174 nan 8.370 nan 0.000 0.445 71 R N 2.053 122.677 120.500 0.207 0.000 2.576 71 R HA 0.181 4.510 4.340 -0.018 0.000 0.237 71 R C -0.050 176.387 176.300 0.228 0.000 0.917 71 R CA -0.099 56.116 56.100 0.192 0.000 1.002 71 R CB 0.562 30.887 30.300 0.041 0.000 1.428 71 R HN 0.435 nan 8.270 nan 0.000 0.603 72 N N 0.948 119.752 118.700 0.174 0.000 2.607 72 N HA -0.000 4.729 4.740 -0.018 0.000 0.271 72 N C 0.223 175.775 175.510 0.069 0.000 1.142 72 N CA 0.055 53.181 53.050 0.128 0.000 0.810 72 N CB 1.278 39.803 38.487 0.062 0.000 1.306 72 N HN -0.066 nan 8.380 nan 0.000 0.536 73 T N -0.552 114.030 114.554 0.046 0.000 3.219 73 T HA -0.038 4.302 4.350 -0.018 0.000 0.264 73 T C 0.522 175.210 174.700 -0.020 0.000 1.178 73 T CA 0.876 62.945 62.100 -0.053 0.000 1.057 73 T CB -0.151 68.633 68.868 -0.142 0.000 0.919 73 T HN 0.566 nan 8.240 nan 0.000 0.545 74 E N 0.135 120.339 120.200 0.007 0.000 2.789 74 E HA 0.284 4.623 4.350 -0.018 0.000 0.208 74 E C -0.337 176.267 176.600 0.006 0.000 0.988 74 E CA -0.208 56.196 56.400 0.006 0.000 1.092 74 E CB 0.528 30.237 29.700 0.015 0.000 1.066 74 E HN 0.486 nan 8.360 nan 0.000 0.465 75 Q N 1.052 120.854 119.800 0.004 0.000 2.743 75 Q HA 0.036 4.365 4.340 -0.018 0.000 0.219 75 Q C -1.465 174.536 176.000 0.000 0.000 0.779 75 Q CA -0.120 55.684 55.803 0.003 0.000 1.089 75 Q CB 1.060 29.802 28.738 0.007 0.000 1.603 75 Q HN 0.064 nan 8.270 nan 0.000 0.511 76 E N 2.854 123.051 120.200 -0.005 0.000 2.311 76 E HA -0.110 4.230 4.350 -0.018 0.000 0.247 76 E C 0.458 177.056 176.600 -0.004 0.000 1.215 76 E CA 0.290 56.686 56.400 -0.007 0.000 0.957 76 E CB 0.555 30.249 29.700 -0.010 0.000 1.020 76 E HN 0.469 nan 8.360 nan 0.000 0.461 77 E N 2.217 122.417 120.200 -0.001 0.000 2.482 77 E HA -0.073 4.266 4.350 -0.018 0.000 0.196 77 E C 1.183 177.781 176.600 -0.004 0.000 1.047 77 E CA 0.656 57.056 56.400 -0.001 0.000 0.869 77 E CB 0.378 30.078 29.700 0.001 0.000 0.836 77 E HN 0.923 nan 8.360 nan 0.000 0.520 78 G N -0.008 108.789 108.800 -0.004 0.000 2.397 78 G HA2 -0.287 3.663 3.960 -0.018 0.000 0.211 78 G HA3 -0.287 3.663 3.960 -0.018 0.000 0.211 78 G C 1.194 176.092 174.900 -0.003 0.000 1.077 78 G CA 0.090 45.187 45.100 -0.005 0.000 0.649 78 G HN 0.422 nan 8.290 nan 0.000 0.511 79 G N 0.900 109.700 108.800 -0.000 0.000 2.744 79 G HA2 0.366 4.315 3.960 -0.018 0.000 0.211 79 G HA3 0.366 4.315 3.960 -0.018 0.000 0.211 79 G C 0.552 175.460 174.900 0.014 0.000 1.143 79 G CA 1.072 46.175 45.100 0.005 0.000 0.788 79 G HN 0.607 nan 8.290 nan 0.000 0.534 80 E N 0.042 120.248 120.200 0.010 0.000 2.415 80 E HA 0.484 4.823 4.350 -0.018 0.000 0.262 80 E C 0.111 176.724 176.600 0.021 0.000 1.038 80 E CA 0.643 57.052 56.400 0.014 0.000 0.921 80 E CB 1.015 30.714 29.700 -0.001 0.000 0.950 80 E HN 0.233 nan 8.360 nan 0.000 0.438 81 A N 2.041 124.889 122.820 0.046 0.000 2.456 81 A HA 0.443 4.752 4.320 -0.018 0.000 0.288 81 A C -1.208 176.438 177.584 0.103 0.000 1.042 81 A CA -0.729 51.344 52.037 0.059 0.000 0.738 81 A CB 1.054 20.136 19.000 0.137 0.000 1.266 81 A HN 0.329 nan 8.150 nan 0.000 0.407 82 V N 4.096 124.009 119.914 -0.001 0.000 2.509 82 V HA 0.434 4.543 4.120 -0.018 0.000 0.284 82 V C -0.180 175.864 176.094 -0.084 0.000 1.047 82 V CA -0.218 62.089 62.300 0.011 0.000 0.952 82 V CB 1.231 33.040 31.823 -0.023 0.000 0.988 82 V HN 0.871 nan 8.190 nan 0.000 0.469 83 H N 3.076 122.140 119.070 -0.011 0.000 2.589 83 H HA 0.404 4.949 4.556 -0.018 0.000 0.351 83 H C -0.608 174.705 175.328 -0.025 0.000 1.074 83 H CA -0.646 55.390 56.048 -0.019 0.000 1.203 83 H CB 2.153 31.904 29.762 -0.018 0.000 1.558 83 H HN 0.681 nan 8.280 nan 0.000 0.522 84 E N 1.857 122.080 120.200 0.038 0.000 2.366 84 E HA 0.195 4.534 4.350 -0.018 0.000 0.266 84 E C -0.287 176.303 176.600 -0.017 0.000 1.051 84 E CA -0.615 55.774 56.400 -0.017 0.000 0.884 84 E CB 1.858 31.534 29.700 -0.040 0.000 1.006 84 E HN 0.155 nan 8.360 nan 0.000 0.417 85 V N 2.815 122.665 119.914 -0.107 0.000 2.432 85 V HA -0.007 4.102 4.120 -0.018 0.000 0.275 85 V C 1.209 177.248 176.094 -0.093 0.000 1.043 85 V CA 0.189 62.421 62.300 -0.114 0.000 0.925 85 V CB 1.176 32.836 31.823 -0.271 0.000 0.985 85 V HN 0.813 nan 8.190 nan 0.000 0.466 86 E N 4.020 124.190 120.200 -0.050 0.000 2.079 86 E HA 0.056 4.395 4.350 -0.018 0.000 0.191 86 E C -0.020 176.555 176.600 -0.042 0.000 0.961 86 E CA 0.706 57.078 56.400 -0.047 0.000 0.823 86 E CB 0.771 30.445 29.700 -0.043 0.000 0.789 86 E HN 0.566 nan 8.360 nan 0.000 0.459 87 V N 1.331 121.230 119.914 -0.026 0.000 2.823 87 V HA 0.408 4.518 4.120 -0.018 0.000 0.312 87 V C -0.500 175.618 176.094 0.041 0.000 1.072 87 V CA -1.025 61.277 62.300 0.003 0.000 0.937 87 V CB 1.917 33.749 31.823 0.015 0.000 1.013 87 V HN -0.069 nan 8.190 nan 0.000 0.430 88 V N 4.827 124.774 119.914 0.055 0.000 2.326 88 V HA 0.455 4.564 4.120 -0.018 0.000 0.281 88 V C -0.254 175.900 176.094 0.101 0.000 1.015 88 V CA -0.146 62.215 62.300 0.102 0.000 0.823 88 V CB 1.318 33.206 31.823 0.108 0.000 1.009 88 V HN 0.738 nan 8.190 nan 0.000 0.436 89 I N 5.191 125.838 120.570 0.129 0.000 2.313 89 I HA 0.354 4.513 4.170 -0.018 0.000 0.286 89 I C 0.363 176.648 176.117 0.280 0.000 1.091 89 I CA -0.249 61.126 61.300 0.126 0.000 1.216 89 I CB 0.612 38.614 38.000 0.003 0.000 1.434 89 I HN 0.502 nan 8.210 nan 0.000 0.487 90 K N 5.027 125.572 120.400 0.243 0.000 2.144 90 K HA 0.207 4.517 4.320 -0.018 0.000 0.270 90 K C 0.207 177.045 176.600 0.397 0.000 1.005 90 K CA -0.516 55.917 56.287 0.244 0.000 0.932 90 K CB 0.796 33.347 32.500 0.085 0.000 1.021 90 K HN 0.404 nan 8.250 nan 0.000 0.462 91 H N 3.939 123.115 119.070 0.177 0.000 2.929 91 H HA -0.049 4.496 4.556 -0.019 0.000 0.317 91 H C 0.732 176.145 175.328 0.143 0.000 1.031 91 H CA 0.638 56.728 56.048 0.071 0.000 1.466 91 H CB 0.848 30.365 29.762 -0.407 0.000 1.482 91 H HN 0.866 nan 8.280 nan 0.000 0.561 92 N N 5.092 123.823 118.700 0.051 0.000 2.272 92 N HA -0.173 4.557 4.740 -0.018 0.000 0.185 92 N C 0.713 176.295 175.510 0.120 0.000 1.014 92 N CA 0.967 54.073 53.050 0.094 0.000 0.870 92 N CB -0.029 38.477 38.487 0.032 0.000 0.975 92 N HN 0.557 nan 8.380 nan 0.000 0.433 93 R N -0.567 120.070 120.500 0.228 0.000 2.356 93 R HA 0.133 4.463 4.340 -0.018 0.000 0.234 93 R C -0.163 176.049 176.300 -0.146 0.000 0.929 93 R CA -0.534 55.467 56.100 -0.164 0.000 1.084 93 R CB -0.209 29.593 30.300 -0.829 0.000 1.105 93 R HN 0.139 nan 8.270 nan 0.000 0.515 94 F N 2.445 122.410 119.950 0.026 0.000 2.572 94 F HA -0.001 4.517 4.527 -0.014 0.000 0.370 94 F C 0.475 176.319 175.800 0.073 0.000 1.103 94 F CA -0.000 58.051 58.000 0.086 0.000 1.286 94 F CB 0.794 39.854 39.000 0.099 0.000 1.105 94 F HN -0.162 nan 8.300 nan 0.000 0.583 95 T N 5.249 119.293 114.554 -0.851 0.000 2.864 95 T HA 0.310 4.649 4.350 -0.018 0.000 0.299 95 T C 0.600 174.666 174.700 -1.056 0.000 1.011 95 T CA -0.758 60.908 62.100 -0.723 0.000 0.975 95 T CB 1.110 69.814 68.868 -0.274 0.000 0.962 95 T HN 0.779 nan 8.240 nan 0.000 0.448 96 K N 3.231 123.093 120.400 -0.897 0.000 2.020 96 K HA -0.183 4.127 4.320 -0.018 0.000 0.212 96 K C 1.572 177.880 176.600 -0.488 0.000 1.050 96 K CA 1.566 57.476 56.287 -0.628 0.000 0.929 96 K CB -0.279 32.010 32.500 -0.353 0.000 0.714 96 K HN 0.696 nan 8.250 nan 0.000 0.443 97 E N 0.494 120.489 120.200 -0.343 0.000 2.219 97 E HA -0.155 4.184 4.350 -0.018 0.000 0.198 97 E C 1.511 177.979 176.600 -0.220 0.000 0.998 97 E CA 1.838 58.090 56.400 -0.246 0.000 0.818 97 E CB 0.010 29.614 29.700 -0.159 0.000 0.741 97 E HN 0.645 nan 8.360 nan 0.000 0.477 98 T N -4.909 109.516 114.554 -0.216 0.000 3.043 98 T HA 0.047 4.386 4.350 -0.018 0.000 0.272 98 T C 0.311 174.993 174.700 -0.029 0.000 0.990 98 T CA -0.363 61.666 62.100 -0.118 0.000 0.897 98 T CB 0.066 68.913 68.868 -0.034 0.000 1.111 98 T HN 0.214 nan 8.240 nan 0.000 0.529 99 Y N 0.547 120.700 120.300 -0.245 0.000 4.798 99 Y HA -0.176 4.365 4.550 -0.015 0.000 0.237 99 Y C 0.421 176.420 175.900 0.164 0.000 1.017 99 Y CA 0.463 58.538 58.100 -0.041 0.000 2.010 99 Y CB -2.086 36.180 38.460 -0.324 0.000 1.582 99 Y HN 0.417 nan 8.280 nan 0.000 0.621 100 D N -0.244 120.278 120.400 0.204 0.000 2.372 100 D HA 0.248 4.877 4.640 -0.018 0.000 0.243 100 D C 0.384 176.939 176.300 0.425 0.000 1.121 100 D CA 0.381 54.535 54.000 0.256 0.000 0.898 100 D CB 0.104 41.057 40.800 0.254 0.000 1.202 100 D HN 0.088 nan 8.370 nan 0.000 0.428 101 F N 0.494 120.537 119.950 0.154 0.000 3.074 101 F HA -0.236 4.281 4.527 -0.018 0.000 0.287 101 F C 0.419 176.207 175.800 -0.019 0.000 0.932 101 F CA 0.313 58.270 58.000 -0.072 0.000 0.995 101 F CB -1.202 37.667 39.000 -0.218 0.000 0.966 101 F HN 0.343 nan 8.300 nan 0.000 0.721 102 D N 2.174 122.696 120.400 0.204 0.000 2.551 102 D HA 0.459 5.088 4.640 -0.018 0.000 0.223 102 D C -0.017 176.199 176.300 -0.140 0.000 1.144 102 D CA 0.426 54.507 54.000 0.134 0.000 1.025 102 D CB 0.024 41.044 40.800 0.366 0.000 1.085 102 D HN 0.443 nan 8.370 nan 0.000 0.506 103 I N 0.712 121.087 120.570 -0.324 0.000 2.775 103 I HA 0.661 4.821 4.170 -0.018 0.000 0.295 103 I C -2.002 173.977 176.117 -0.230 0.000 1.287 103 I CA -0.529 60.562 61.300 -0.349 0.000 1.029 103 I CB 1.730 39.297 38.000 -0.722 0.000 1.282 103 I HN 0.225 nan 8.210 nan 0.000 0.426 104 A N 5.790 128.620 122.820 0.017 0.000 2.574 104 A HA 0.786 5.096 4.320 -0.018 0.000 0.297 104 A C -2.101 175.672 177.584 0.315 0.000 1.062 104 A CA -0.508 51.666 52.037 0.228 0.000 0.686 104 A CB 1.952 20.989 19.000 0.061 0.000 1.285 104 A HN 0.488 nan 8.150 nan 0.000 0.403 105 V N 2.106 122.238 119.914 0.363 0.000 2.604 105 V HA 0.588 4.697 4.120 -0.018 0.000 0.305 105 V C -0.820 175.428 176.094 0.256 0.000 1.043 105 V CA -0.456 62.011 62.300 0.280 0.000 0.888 105 V CB 1.657 33.582 31.823 0.170 0.000 0.995 105 V HN 0.733 nan 8.190 nan 0.000 0.429 106 L N 5.379 126.767 121.223 0.275 0.000 2.325 106 L HA 0.644 4.974 4.340 -0.018 0.000 0.281 106 L C 0.007 176.965 176.870 0.147 0.000 1.004 106 L CA -0.521 54.446 54.840 0.212 0.000 0.823 106 L CB 1.528 43.708 42.059 0.201 0.000 1.236 106 L HN 0.487 nan 8.230 nan 0.000 0.415 107 R N 3.816 124.336 120.500 0.033 0.000 2.265 107 R HA 0.578 4.907 4.340 -0.018 0.000 0.319 107 R C -0.971 175.269 176.300 -0.101 0.000 1.006 107 R CA -0.616 55.333 56.100 -0.252 0.000 0.880 107 R CB 0.934 31.070 30.300 -0.273 0.000 1.077 107 R HN 0.603 nan 8.270 nan 0.000 0.454 108 L N 4.715 125.910 121.223 -0.047 0.000 2.375 108 L HA 0.269 4.598 4.340 -0.018 0.000 0.271 108 L C 1.533 178.491 176.870 0.147 0.000 1.107 108 L CA -0.476 54.402 54.840 0.064 0.000 0.806 108 L CB 1.112 43.208 42.059 0.061 0.000 1.146 108 L HN 0.580 nan 8.230 nan 0.000 0.447 109 K N 0.267 120.730 120.400 0.106 0.000 2.057 109 K HA -0.072 4.237 4.320 -0.018 0.000 0.207 109 K C 0.649 177.370 176.600 0.202 0.000 1.049 109 K CA 1.501 57.847 56.287 0.098 0.000 0.931 109 K CB -0.147 32.376 32.500 0.039 0.000 0.714 109 K HN 0.827 nan 8.250 nan 0.000 0.440 110 T N 0.090 114.769 114.554 0.207 0.000 2.856 110 T HA 0.338 4.678 4.350 -0.018 0.000 0.283 110 T C -2.842 171.890 174.700 0.054 0.000 1.008 110 T CA -2.579 59.624 62.100 0.173 0.000 0.997 110 T CB 2.157 71.057 68.868 0.053 0.000 0.992 110 T HN -0.167 nan 8.240 nan 0.000 0.454 111 P HA 0.275 nan 4.420 nan 0.000 0.271 111 P C -0.299 176.766 177.300 -0.392 0.000 1.216 111 P CA -0.458 62.130 63.100 -0.854 0.000 0.776 111 P CB 0.638 31.720 31.700 -1.031 0.000 0.881 112 I N 2.209 122.447 120.570 -0.553 0.000 2.496 112 I HA 0.067 4.227 4.170 -0.018 0.000 0.285 112 I C 0.847 176.688 176.117 -0.459 0.000 1.080 112 I CA 0.278 61.319 61.300 -0.432 0.000 1.404 112 I CB 0.302 38.087 38.000 -0.358 0.000 1.403 112 I HN 0.202 nan 8.210 nan 0.000 0.539 113 T N 7.086 121.504 114.554 -0.227 0.000 2.727 113 T HA 0.329 4.669 4.350 -0.018 0.000 0.298 113 T C -0.097 174.546 174.700 -0.095 0.000 0.942 113 T CA -0.390 61.561 62.100 -0.248 0.000 0.997 113 T CB -0.130 68.674 68.868 -0.107 0.000 0.917 113 T HN 0.066 nan 8.240 nan 0.000 0.487 114 F N 4.626 124.553 119.950 -0.039 0.000 2.529 114 F HA 0.496 5.012 4.527 -0.018 0.000 0.365 114 F C 1.204 176.989 175.800 -0.025 0.000 1.102 114 F CA -0.858 57.124 58.000 -0.030 0.000 1.271 114 F CB 0.134 39.123 39.000 -0.018 0.000 1.120 114 F HN 0.605 nan 8.300 nan 0.000 0.579 115 R N 0.871 121.476 120.500 0.174 0.000 3.034 115 R HA 0.563 4.892 4.340 -0.018 0.000 0.264 115 R C -1.253 175.062 176.300 0.025 0.000 1.030 115 R CA -1.259 54.886 56.100 0.075 0.000 0.903 115 R CB 0.416 30.744 30.300 0.047 0.000 1.414 115 R HN 0.336 nan 8.270 nan 0.000 0.429 116 M N 2.476 122.075 119.600 -0.002 0.000 2.260 116 M HA 0.191 4.661 4.480 -0.018 0.000 0.348 116 M C -0.294 175.975 176.300 -0.052 0.000 1.342 116 M CA 0.974 56.252 55.300 -0.036 0.000 1.040 116 M CB -0.281 32.299 32.600 -0.032 0.000 1.810 116 M HN 0.673 nan 8.290 nan 0.000 0.453 117 N N 1.865 120.502 118.700 -0.105 0.000 2.828 117 N HA -0.145 4.585 4.740 -0.018 0.000 0.248 117 N C -1.358 174.085 175.510 -0.111 0.000 1.044 117 N CA 1.022 53.990 53.050 -0.137 0.000 0.851 117 N CB -1.340 37.092 38.487 -0.091 0.000 1.136 117 N HN 0.484 nan 8.380 nan 0.000 0.572 118 V N -0.208 119.664 119.914 -0.071 0.000 2.501 118 V HA 0.799 4.908 4.120 -0.018 0.000 0.277 118 V C -0.158 175.935 176.094 -0.001 0.000 1.004 118 V CA -0.256 62.049 62.300 0.007 0.000 0.862 118 V CB 1.607 33.490 31.823 0.099 0.000 1.035 118 V HN 0.373 nan 8.190 nan 0.000 0.448 119 A N 6.479 129.210 122.820 -0.149 0.000 2.604 119 A HA 1.044 5.354 4.320 -0.018 0.000 0.295 119 A C -3.299 174.135 177.584 -0.249 0.000 1.067 119 A CA -1.401 50.396 52.037 -0.400 0.000 0.683 119 A CB 2.619 21.462 19.000 -0.261 0.000 1.281 119 A HN 0.443 nan 8.150 nan 0.000 0.407 120 P HA 0.569 nan 4.420 nan 0.000 0.281 120 P C -0.373 176.984 177.300 0.096 0.000 1.264 120 P CA -0.198 62.855 63.100 -0.078 0.000 0.824 120 P CB 1.480 33.080 31.700 -0.166 0.000 1.092 121 A N 0.973 123.815 122.820 0.037 0.000 2.304 121 A HA 0.452 4.761 4.320 -0.018 0.000 0.301 121 A C 0.013 177.494 177.584 -0.172 0.000 1.132 121 A CA -0.425 51.447 52.037 -0.276 0.000 0.819 121 A CB -0.010 18.724 19.000 -0.444 0.000 1.094 121 A HN 0.609 nan 8.150 nan 0.000 0.492 122 C N 1.655 120.788 119.300 -0.277 0.000 2.536 122 C HA 0.437 4.886 4.460 -0.018 0.000 0.396 122 C C 0.874 175.919 174.990 0.092 0.000 1.279 122 C CA -0.265 58.663 59.018 -0.149 0.000 2.148 122 C CB -0.837 26.633 27.740 -0.450 0.000 2.584 122 C HN 0.746 nan 8.230 nan 0.000 0.579 123 L N 1.746 123.070 121.223 0.169 0.000 2.472 123 L HA 0.457 4.787 4.340 -0.018 0.000 0.256 123 L C 0.344 177.400 176.870 0.311 0.000 1.111 123 L CA -0.282 54.688 54.840 0.216 0.000 0.800 123 L CB 0.641 42.792 42.059 0.153 0.000 1.286 123 L HN 0.669 nan 8.230 nan 0.000 0.479 124 E N -0.097 120.177 120.200 0.124 0.000 2.238 124 E HA 0.212 4.552 4.350 -0.018 0.000 0.267 124 E C 0.088 176.742 176.600 0.089 0.000 0.887 124 E CA -0.657 55.793 56.400 0.083 0.000 0.769 124 E CB 2.326 32.047 29.700 0.034 0.000 1.187 124 E HN 0.370 nan 8.360 nan 0.000 0.416 125 R N 2.574 123.103 120.500 0.048 0.000 2.122 125 R HA -0.231 4.099 4.340 -0.018 0.000 0.236 125 R C 0.678 176.960 176.300 -0.030 0.000 1.129 125 R CA 2.356 58.458 56.100 0.004 0.000 0.925 125 R CB -0.293 30.006 30.300 -0.002 0.000 0.850 125 R HN 0.610 nan 8.270 nan 0.000 0.431 126 D N -0.452 119.941 120.400 -0.011 0.000 2.106 126 D HA -0.217 4.413 4.640 -0.018 0.000 0.191 126 D C 1.545 177.818 176.300 -0.044 0.000 0.997 126 D CA 1.513 55.493 54.000 -0.033 0.000 0.834 126 D CB -0.806 39.989 40.800 -0.008 0.000 0.956 126 D HN 0.447 nan 8.370 nan 0.000 0.448 127 W N 1.895 123.085 121.300 -0.183 0.000 2.338 127 W HA -0.159 4.490 4.660 -0.018 0.000 0.304 127 W C 2.408 178.738 176.519 -0.314 0.000 1.212 127 W CA 2.486 59.681 57.345 -0.249 0.000 1.264 127 W CB -0.403 28.894 29.460 -0.270 0.000 1.142 127 W HN -0.010 nan 8.180 nan 0.000 0.512 128 A N 0.331 122.987 122.820 -0.273 0.000 1.877 128 A HA -0.249 4.060 4.320 -0.018 0.000 0.216 128 A C 1.833 179.104 177.584 -0.521 0.000 1.186 128 A CA 2.044 53.776 52.037 -0.508 0.000 0.620 128 A CB -0.984 17.893 19.000 -0.204 0.000 0.822 128 A HN 0.482 nan 8.150 nan 0.000 0.443 129 E N 0.396 120.379 120.200 -0.362 0.000 2.110 129 E HA -0.090 4.249 4.350 -0.018 0.000 0.193 129 E C 1.292 177.657 176.600 -0.392 0.000 0.988 129 E CA 1.228 57.412 56.400 -0.361 0.000 0.804 129 E CB -0.138 29.411 29.700 -0.252 0.000 0.745 129 E HN 0.606 nan 8.360 nan 0.000 0.458 130 S N 0.888 116.361 115.700 -0.379 0.000 2.859 130 S HA 0.112 4.571 4.470 -0.018 0.000 0.245 130 S C 0.840 175.170 174.600 -0.451 0.000 1.008 130 S CA 0.005 57.996 58.200 -0.349 0.000 1.089 130 S CB -0.229 62.818 63.200 -0.255 0.000 0.798 130 S HN 0.256 nan 8.310 nan 0.000 0.477 131 M N -0.072 119.117 119.600 -0.685 0.000 2.785 131 M HA -0.271 4.199 4.480 -0.018 0.000 0.151 131 M C 1.288 176.975 176.300 -1.021 0.000 0.687 131 M CA 1.802 56.439 55.300 -1.106 0.000 0.550 131 M CB -2.462 29.574 32.600 -0.939 0.000 2.023 131 M HN 0.697 nan 8.290 nan 0.000 0.337 132 T N -3.785 110.406 114.554 -0.606 0.000 3.069 132 T HA 0.287 4.627 4.350 -0.018 0.000 0.252 132 T C 0.410 174.960 174.700 -0.251 0.000 1.053 132 T CA -0.036 61.824 62.100 -0.400 0.000 0.964 132 T CB 0.425 69.107 68.868 -0.309 0.000 1.005 132 T HN 0.368 nan 8.240 nan 0.000 0.532 133 Q N 1.565 121.230 119.800 -0.225 0.000 2.492 133 Q HA 0.317 4.647 4.340 -0.018 0.000 0.238 133 Q C 1.538 177.576 176.000 0.063 0.000 1.045 133 Q CA 0.125 55.903 55.803 -0.041 0.000 0.934 133 Q CB 0.801 29.559 28.738 0.034 0.000 1.276 133 Q HN 0.244 nan 8.270 nan 0.000 0.521 134 K N -0.670 119.770 120.400 0.066 0.000 2.026 134 K HA -0.070 4.240 4.320 -0.018 0.000 0.208 134 K C 0.204 176.883 176.600 0.133 0.000 1.048 134 K CA 1.563 57.897 56.287 0.077 0.000 0.929 134 K CB 0.139 32.663 32.500 0.040 0.000 0.713 134 K HN 0.838 nan 8.250 nan 0.000 0.439 135 T N -3.659 110.964 114.554 0.115 0.000 2.812 135 T HA 0.672 5.011 4.350 -0.018 0.000 0.294 135 T C -0.095 174.582 174.700 -0.039 0.000 1.159 135 T CA -0.809 61.306 62.100 0.024 0.000 1.008 135 T CB 2.042 70.901 68.868 -0.014 0.000 1.289 135 T HN 0.135 nan 8.240 nan 0.000 0.514 136 G N -0.501 108.146 108.800 -0.256 0.000 2.816 136 G HA2 0.749 4.699 3.960 -0.018 0.000 0.288 136 G HA3 0.749 4.699 3.960 -0.018 0.000 0.288 136 G C -1.467 173.212 174.900 -0.368 0.000 1.334 136 G CA -1.162 43.700 45.100 -0.398 0.000 0.978 136 G HN 0.902 nan 8.290 nan 0.000 0.493 137 I N 0.502 120.806 120.570 -0.443 0.000 2.447 137 I HA 0.384 4.544 4.170 -0.018 0.000 0.287 137 I C -0.648 175.342 176.117 -0.212 0.000 1.023 137 I CA -0.928 60.254 61.300 -0.198 0.000 1.083 137 I CB 1.976 39.990 38.000 0.025 0.000 1.245 137 I HN 0.271 nan 8.210 nan 0.000 0.434 138 V N 6.264 126.123 119.914 -0.090 0.000 2.630 138 V HA 0.814 4.924 4.120 -0.018 0.000 0.305 138 V C -0.223 175.902 176.094 0.050 0.000 1.046 138 V CA 0.078 62.403 62.300 0.041 0.000 0.934 138 V CB 2.082 34.025 31.823 0.199 0.000 1.003 138 V HN 0.906 nan 8.190 nan 0.000 0.451 139 S N 3.787 119.527 115.700 0.066 0.000 2.607 139 S HA 1.030 5.489 4.470 -0.018 0.000 0.273 139 S C -0.405 174.184 174.600 -0.019 0.000 1.148 139 S CA -0.136 58.064 58.200 0.001 0.000 0.833 139 S CB 1.714 64.906 63.200 -0.014 0.000 1.130 139 S HN 2.005 nan 8.310 nan 0.000 0.470 140 G N -0.332 108.391 108.800 -0.129 0.000 2.315 140 G HA2 0.438 4.388 3.960 -0.018 0.000 0.294 140 G HA3 0.438 4.388 3.960 -0.018 0.000 0.294 140 G C -1.311 173.421 174.900 -0.280 0.000 1.300 140 G CA -0.776 44.246 45.100 -0.131 0.000 0.843 140 G HN 0.600 nan 8.290 nan 0.000 0.527 141 F N 1.554 121.499 119.950 -0.009 0.000 2.639 141 F HA 0.415 4.931 4.527 -0.018 0.000 0.302 141 F C 1.800 177.596 175.800 -0.006 0.000 1.097 141 F CA 0.167 58.160 58.000 -0.012 0.000 1.294 141 F CB 0.819 39.809 39.000 -0.017 0.000 1.027 141 F HN 0.641 nan 8.300 nan 0.000 0.550 142 G N 0.520 109.391 108.800 0.119 0.000 2.667 142 G HA2 0.234 4.184 3.960 -0.018 0.000 0.250 142 G HA3 0.234 4.184 3.960 -0.018 0.000 0.250 142 G C 0.093 175.023 174.900 0.050 0.000 1.212 142 G CA -0.736 44.416 45.100 0.086 0.000 0.874 142 G HN 0.198 nan 8.290 nan 0.000 0.561 143 R N -0.946 119.581 120.500 0.046 0.000 2.678 143 R HA 0.059 4.389 4.340 -0.018 0.000 0.264 143 R C 0.944 177.228 176.300 -0.027 0.000 0.995 143 R CA 0.751 56.863 56.100 0.019 0.000 1.098 143 R CB 0.055 30.381 30.300 0.042 0.000 0.949 143 R HN 0.480 nan 8.270 nan 0.000 0.422 144 T N 0.513 115.000 114.554 -0.111 0.000 3.060 144 T HA 0.098 4.438 4.350 -0.018 0.000 0.249 144 T C -0.070 174.447 174.700 -0.305 0.000 1.079 144 T CA 0.427 62.382 62.100 -0.241 0.000 1.013 144 T CB -0.024 68.613 68.868 -0.385 0.000 0.975 144 T HN 0.590 nan 8.240 nan 0.000 0.518 148 K N 0.991 121.445 120.400 0.090 0.000 2.726 148 K HA 0.341 4.651 4.320 -0.018 0.000 0.209 148 K C 0.341 176.996 176.600 0.092 0.000 1.082 148 K CA 0.091 56.422 56.287 0.072 0.000 1.081 148 K CB 1.849 34.377 32.500 0.047 0.000 0.830 148 K HN 0.050 nan 8.250 nan 0.000 0.470 149 G N 0.895 109.771 108.800 0.126 0.000 2.606 149 G HA2 0.335 4.285 3.960 -0.018 0.000 0.262 149 G HA3 0.335 4.285 3.960 -0.018 0.000 0.262 149 G C -0.624 174.322 174.900 0.078 0.000 1.394 149 G CA -0.507 44.671 45.100 0.130 0.000 1.044 149 G HN 0.092 nan 8.290 nan 0.000 0.553 150 R N -0.818 119.718 120.500 0.059 0.000 2.643 150 R HA 0.355 4.685 4.340 -0.018 0.000 0.272 150 R C -0.154 176.169 176.300 0.037 0.000 0.995 150 R CA -0.549 55.579 56.100 0.047 0.000 1.032 150 R CB 1.280 31.606 30.300 0.043 0.000 1.126 150 R HN 0.535 nan 8.270 nan 0.000 0.505 151 Q N 0.393 120.224 119.800 0.051 0.000 2.428 151 Q HA -0.002 4.328 4.340 -0.018 0.000 0.276 151 Q C -0.647 175.391 176.000 0.062 0.000 1.059 151 Q CA 0.691 56.533 55.803 0.065 0.000 0.923 151 Q CB 0.850 29.636 28.738 0.081 0.000 1.283 151 Q HN 0.457 nan 8.270 nan 0.000 0.447 152 S N 0.739 116.489 115.700 0.084 0.000 2.562 152 S HA 0.150 4.610 4.470 -0.018 0.000 0.275 152 S C 0.709 175.411 174.600 0.170 0.000 1.281 152 S CA -0.299 57.950 58.200 0.081 0.000 1.045 152 S CB 1.074 64.295 63.200 0.036 0.000 0.962 152 S HN 0.752 nan 8.310 nan 0.000 0.503 153 T N 3.882 118.511 114.554 0.125 0.000 3.043 153 T HA 0.173 4.512 4.350 -0.018 0.000 0.263 153 T C 0.524 175.364 174.700 0.233 0.000 1.094 153 T CA 0.677 62.865 62.100 0.147 0.000 1.127 153 T CB -0.032 68.881 68.868 0.074 0.000 0.905 153 T HN 0.433 nan 8.240 nan 0.000 0.490 154 R N 1.313 121.909 120.500 0.161 0.000 2.589 154 R HA 0.401 4.730 4.340 -0.018 0.000 0.293 154 R C -0.831 175.387 176.300 -0.137 0.000 0.963 154 R CA -0.926 55.227 56.100 0.088 0.000 0.905 154 R CB 1.483 31.788 30.300 0.008 0.000 1.144 154 R HN 0.157 nan 8.270 nan 0.000 0.459 155 L N 2.596 123.574 121.223 -0.408 0.000 2.455 155 L HA 0.157 4.486 4.340 -0.018 0.000 0.272 155 L C -0.290 176.320 176.870 -0.433 0.000 1.174 155 L CA 0.945 55.218 54.840 -0.946 0.000 0.869 155 L CB 0.184 41.715 42.059 -0.880 0.000 1.130 155 L HN 0.418 nan 8.230 nan 0.000 0.474 156 K N 5.906 126.083 120.400 -0.372 0.000 2.281 156 K HA 0.737 5.046 4.320 -0.018 0.000 0.242 156 K C -0.993 175.517 176.600 -0.151 0.000 0.971 156 K CA -0.864 55.304 56.287 -0.198 0.000 0.834 156 K CB 2.148 34.566 32.500 -0.137 0.000 1.181 156 K HN 0.749 nan 8.250 nan 0.000 0.435 157 M N 0.709 120.254 119.600 -0.092 0.000 2.446 157 M HA 0.566 5.036 4.480 -0.018 0.000 0.294 157 M C -1.576 174.710 176.300 -0.024 0.000 1.158 157 M CA -0.904 54.366 55.300 -0.051 0.000 0.899 157 M CB 2.047 34.621 32.600 -0.045 0.000 1.687 157 M HN 0.444 nan 8.290 nan 0.000 0.455 158 L N 1.835 123.055 121.223 -0.006 0.000 2.438 158 L HA 0.540 4.869 4.340 -0.018 0.000 0.270 158 L C -1.194 175.674 176.870 -0.003 0.000 0.972 158 L CA -0.321 54.521 54.840 0.003 0.000 0.831 158 L CB 2.437 44.506 42.059 0.017 0.000 1.273 158 L HN 1.015 nan 8.230 nan 0.000 0.405 159 E N 3.598 123.797 120.200 -0.002 0.000 2.129 159 E HA 0.333 4.673 4.350 -0.018 0.000 0.283 159 E C -0.944 175.645 176.600 -0.018 0.000 1.080 159 E CA -0.467 55.923 56.400 -0.017 0.000 0.867 159 E CB 0.954 30.655 29.700 0.001 0.000 1.056 159 E HN 0.407 nan 8.360 nan 0.000 0.404 160 V N 3.032 122.913 119.914 -0.055 0.000 2.378 160 V HA 0.527 4.637 4.120 -0.018 0.000 0.288 160 V C -2.518 173.523 176.094 -0.088 0.000 1.016 160 V CA -2.834 59.446 62.300 -0.033 0.000 0.840 160 V CB 1.013 32.843 31.823 0.012 0.000 0.994 160 V HN 0.550 nan 8.190 nan 0.000 0.431 161 P HA 0.229 nan 4.420 nan 0.000 0.269 161 P C -0.906 176.371 177.300 -0.038 0.000 1.209 161 P CA 0.122 63.211 63.100 -0.019 0.000 0.776 161 P CB 0.194 31.908 31.700 0.024 0.000 0.876 162 Y N 0.496 120.791 120.300 -0.008 0.000 2.425 162 Y HA 0.190 4.729 4.550 -0.018 0.000 0.331 162 Y C 0.760 176.608 175.900 -0.086 0.000 1.157 162 Y CA 0.325 58.406 58.100 -0.032 0.000 1.372 162 Y CB 0.417 38.824 38.460 -0.089 0.000 1.253 162 Y HN 0.045 nan 8.280 nan 0.000 0.536 163 V N 3.580 123.514 119.914 0.034 0.000 2.472 163 V HA 0.087 4.196 4.120 -0.018 0.000 0.290 163 V C -0.258 175.768 176.094 -0.113 0.000 1.037 163 V CA -1.256 60.938 62.300 -0.177 0.000 0.908 163 V CB 1.601 33.087 31.823 -0.561 0.000 0.985 163 V HN 0.769 nan 8.190 nan 0.000 0.454 164 D N 3.112 123.441 120.400 -0.119 0.000 2.533 164 D HA -0.034 4.595 4.640 -0.018 0.000 0.236 164 D C 1.331 177.589 176.300 -0.071 0.000 1.137 164 D CA 0.270 54.222 54.000 -0.079 0.000 0.867 164 D CB 0.663 41.426 40.800 -0.061 0.000 1.170 164 D HN 0.508 nan 8.370 nan 0.000 0.474 165 R N 2.940 123.413 120.500 -0.045 0.000 2.103 165 R HA -0.254 4.076 4.340 -0.018 0.000 0.242 165 R C 1.570 177.867 176.300 -0.005 0.000 1.142 165 R CA 1.941 58.029 56.100 -0.019 0.000 0.960 165 R CB -0.176 30.112 30.300 -0.020 0.000 0.858 165 R HN 0.593 nan 8.270 nan 0.000 0.439 166 N N -0.654 118.040 118.700 -0.009 0.000 2.207 166 N HA -0.061 4.669 4.740 -0.018 0.000 0.182 166 N C 1.359 176.883 175.510 0.024 0.000 1.020 166 N CA 1.703 54.758 53.050 0.008 0.000 0.858 166 N CB 0.065 38.554 38.487 0.002 0.000 0.991 166 N HN 0.086 nan 8.380 nan 0.000 0.427 167 S N -0.725 114.983 115.700 0.013 0.000 2.419 167 S HA -0.150 4.310 4.470 -0.018 0.000 0.233 167 S C 2.297 176.960 174.600 0.105 0.000 1.016 167 S CA 1.093 59.323 58.200 0.051 0.000 0.974 167 S CB -0.689 62.526 63.200 0.026 0.000 0.786 167 S HN 0.687 nan 8.310 nan 0.000 0.492 168 c N 2.097 120.714 118.600 0.028 0.000 2.505 168 c HA 0.177 4.737 4.570 -0.018 0.000 0.279 168 c C 2.364 176.525 174.090 0.119 0.000 1.316 168 c CA 0.397 56.772 56.329 0.076 0.000 1.720 168 c CB -0.970 41.507 42.510 -0.055 0.000 2.050 168 c HN 0.461 nan 8.230 nan 0.000 0.493 169 K N 0.410 120.855 120.400 0.075 0.000 2.103 169 K HA -0.096 4.213 4.320 -0.018 0.000 0.207 169 K C 1.996 178.647 176.600 0.084 0.000 1.048 169 K CA 1.576 57.911 56.287 0.081 0.000 0.930 169 K CB -0.287 32.247 32.500 0.057 0.000 0.716 169 K HN 0.558 nan 8.250 nan 0.000 0.444 170 L N 0.682 121.951 121.223 0.078 0.000 2.056 170 L HA -0.209 4.121 4.340 -0.018 0.000 0.207 170 L C 2.595 179.511 176.870 0.076 0.000 1.078 170 L CA 1.509 56.389 54.840 0.067 0.000 0.749 170 L CB -0.422 41.674 42.059 0.060 0.000 0.901 170 L HN 0.270 nan 8.230 nan 0.000 0.433 171 S N -1.602 114.171 115.700 0.122 0.000 2.382 171 S HA -0.126 4.334 4.470 -0.018 0.000 0.228 171 S C 1.363 176.011 174.600 0.081 0.000 1.027 171 S CA 0.715 58.976 58.200 0.102 0.000 0.991 171 S CB -0.500 62.806 63.200 0.177 0.000 0.823 171 S HN 0.347 nan 8.310 nan 0.000 0.469 172 S N 0.452 116.227 115.700 0.126 0.000 2.579 172 S HA 0.308 4.767 4.470 -0.018 0.000 0.275 172 S C 0.813 175.474 174.600 0.102 0.000 1.345 172 S CA -0.277 58.025 58.200 0.169 0.000 1.031 172 S CB 0.837 64.185 63.200 0.247 0.000 0.892 172 S HN 0.416 nan 8.310 nan 0.000 0.529 173 S N 2.469 118.222 115.700 0.089 0.000 2.517 173 S HA 0.313 4.772 4.470 -0.018 0.000 0.214 173 S C -0.491 173.751 174.600 -0.597 0.000 0.991 173 S CA -0.066 57.973 58.200 -0.268 0.000 0.906 173 S CB -0.147 62.811 63.200 -0.404 0.000 0.789 173 S HN 0.635 nan 8.310 nan 0.000 0.513 174 F N 0.778 120.807 119.950 0.133 0.000 2.579 174 F HA 0.499 5.014 4.527 -0.021 0.000 0.324 174 F C 0.031 175.920 175.800 0.149 0.000 1.058 174 F CA -1.580 56.467 58.000 0.078 0.000 0.944 174 F CB 0.579 39.533 39.000 -0.077 0.000 1.245 174 F HN -0.157 nan 8.300 nan 0.000 0.477 175 I N 3.885 124.613 120.570 0.263 0.000 2.742 175 I HA -0.049 4.111 4.170 -0.018 0.000 0.287 175 I C 0.099 176.382 176.117 0.276 0.000 1.186 175 I CA 0.177 61.600 61.300 0.206 0.000 1.417 175 I CB -0.354 37.728 38.000 0.138 0.000 1.377 175 I HN 0.279 nan 8.210 nan 0.000 0.556 176 I N 7.049 127.757 120.570 0.231 0.000 2.282 176 I HA 0.080 4.239 4.170 -0.018 0.000 0.290 176 I C 1.156 177.359 176.117 0.144 0.000 1.090 176 I CA -0.234 61.197 61.300 0.219 0.000 1.231 176 I CB -0.051 38.039 38.000 0.150 0.000 1.434 176 I HN 0.590 nan 8.210 nan 0.000 0.487 177 T N 2.886 117.528 114.554 0.145 0.000 2.701 177 T HA 0.029 4.369 4.350 -0.018 0.000 0.303 177 T C 1.290 176.011 174.700 0.034 0.000 1.030 177 T CA -0.471 61.675 62.100 0.076 0.000 1.010 177 T CB 0.766 69.667 68.868 0.055 0.000 1.007 177 T HN 0.613 nan 8.240 nan 0.000 0.532 178 Q N 0.643 120.433 119.800 -0.017 0.000 2.515 178 Q HA -0.081 4.249 4.340 -0.018 0.000 0.212 178 Q C 0.482 176.426 176.000 -0.093 0.000 0.970 178 Q CA 0.975 56.749 55.803 -0.047 0.000 0.941 178 Q CB -0.430 28.269 28.738 -0.065 0.000 0.998 178 Q HN 0.654 nan 8.270 nan 0.000 0.518 179 N N 0.470 119.101 118.700 -0.115 0.000 2.270 179 N HA 0.214 4.943 4.740 -0.018 0.000 0.198 179 N C 0.046 175.607 175.510 0.085 0.000 1.117 179 N CA 0.309 53.293 53.050 -0.110 0.000 0.845 179 N CB 0.359 38.680 38.487 -0.277 0.000 0.980 179 N HN 0.420 nan 8.380 nan 0.000 0.486 180 M N -0.367 119.291 119.600 0.098 0.000 2.631 180 M HA 0.558 5.027 4.480 -0.018 0.000 0.288 180 M C -1.125 175.277 176.300 0.171 0.000 1.260 180 M CA -1.151 54.215 55.300 0.111 0.000 0.842 180 M CB 2.458 35.106 32.600 0.080 0.000 1.743 180 M HN -0.108 nan 8.290 nan 0.000 0.461 181 F N -1.451 118.504 119.950 0.008 0.000 2.664 181 F HA 0.905 5.422 4.527 -0.017 0.000 0.317 181 F C -1.656 174.145 175.800 0.002 0.000 1.108 181 F CA -1.192 56.803 58.000 -0.008 0.000 0.957 181 F CB 1.042 40.034 39.000 -0.013 0.000 1.365 181 F HN 0.634 nan 8.300 nan 0.000 0.475 182 c N 1.935 120.656 118.600 0.202 0.000 2.435 182 c HA 1.001 5.561 4.570 -0.018 0.000 0.333 182 c C 0.027 174.211 174.090 0.157 0.000 1.202 182 c CA 0.066 56.427 56.329 0.054 0.000 1.830 182 c CB 0.586 43.055 42.510 -0.069 0.000 2.326 182 c HN 1.117 nan 8.230 nan 0.000 0.507 183 A N 1.792 124.695 122.820 0.139 0.000 2.606 183 A HA 0.971 5.280 4.320 -0.018 0.000 0.293 183 A C -0.163 177.525 177.584 0.172 0.000 1.082 183 A CA 0.388 52.482 52.037 0.096 0.000 0.685 183 A CB 1.053 20.016 19.000 -0.061 0.000 1.284 183 A HN 2.339 nan 8.150 nan 0.000 0.408 184 G N -0.357 108.514 108.800 0.117 0.000 2.301 184 G HA2 0.285 4.235 3.960 -0.018 0.000 0.194 184 G HA3 0.285 4.235 3.960 -0.018 0.000 0.194 184 G C 1.084 176.111 174.900 0.212 0.000 1.266 184 G CA 0.786 45.991 45.100 0.175 0.000 1.210 184 G HN 2.226 nan 8.290 nan 0.000 0.524 185 T N -0.419 114.129 114.554 -0.010 0.000 2.771 185 T HA -0.279 4.060 4.350 -0.018 0.000 0.262 185 T C 1.336 176.037 174.700 0.001 0.000 1.027 185 T CA 2.319 64.408 62.100 -0.018 0.000 1.159 185 T CB -0.477 68.387 68.868 -0.007 0.000 0.844 185 T HN 0.753 nan 8.240 nan 0.000 0.478 186 K N 1.696 122.110 120.400 0.022 0.000 2.511 186 K HA -0.070 4.239 4.320 -0.018 0.000 0.277 186 K C -0.014 176.602 176.600 0.026 0.000 1.025 186 K CA 0.202 56.505 56.287 0.027 0.000 1.112 186 K CB 0.164 32.688 32.500 0.039 0.000 0.859 186 K HN 0.205 nan 8.250 nan 0.000 0.485 187 Q N 3.741 123.556 119.800 0.025 0.000 3.107 187 Q HA 0.024 4.353 4.340 -0.018 0.000 0.268 187 Q C -1.131 174.894 176.000 0.041 0.000 1.382 187 Q CA 0.812 56.634 55.803 0.031 0.000 0.927 187 Q CB -0.007 28.752 28.738 0.034 0.000 1.755 187 Q HN 0.348 nan 8.270 nan 0.000 0.545 188 E N 0.826 121.051 120.200 0.041 0.000 2.291 188 E HA 0.464 4.803 4.350 -0.018 0.000 0.276 188 E C -1.444 175.185 176.600 0.049 0.000 0.896 188 E CA -0.604 55.821 56.400 0.043 0.000 0.774 188 E CB 1.840 31.564 29.700 0.040 0.000 1.227 188 E HN 0.174 nan 8.360 nan 0.000 0.413 189 D N 0.856 121.284 120.400 0.046 0.000 2.884 189 D HA 0.316 4.945 4.640 -0.018 0.000 0.255 189 D C -1.207 175.116 176.300 0.039 0.000 1.142 189 D CA -0.271 53.760 54.000 0.051 0.000 0.726 189 D CB 1.137 41.959 40.800 0.037 0.000 1.436 189 D HN 0.465 nan 8.370 nan 0.000 0.441 190 A N 0.562 123.407 122.820 0.042 0.000 2.307 190 A HA 0.652 4.962 4.320 -0.018 0.000 0.271 190 A C 0.418 178.003 177.584 0.002 0.000 1.188 190 A CA 0.371 52.422 52.037 0.024 0.000 0.810 190 A CB 0.182 19.189 19.000 0.011 0.000 1.123 190 A HN 0.975 nan 8.150 nan 0.000 0.509 191 c N -2.995 115.609 118.600 0.007 0.000 3.253 191 c HA 0.444 5.004 4.570 -0.018 0.000 0.362 191 c C -0.489 173.626 174.090 0.042 0.000 1.487 191 c CA -0.551 55.789 56.329 0.019 0.000 1.179 191 c CB 0.377 42.905 42.510 0.030 0.000 1.660 191 c HN 1.019 nan 8.230 nan 0.000 0.438 192 Q N 0.311 120.148 119.800 0.060 0.000 2.315 192 Q HA 0.382 4.711 4.340 -0.018 0.000 0.289 192 Q C 1.165 177.221 176.000 0.093 0.000 1.044 192 Q CA 2.012 57.870 55.803 0.091 0.000 0.920 192 Q CB 0.454 29.247 28.738 0.092 0.000 1.214 192 Q HN 1.596 nan 8.270 nan 0.000 0.392 193 G N 3.361 112.229 108.800 0.113 0.000 2.258 193 G HA2 -0.227 3.722 3.960 -0.018 0.000 0.233 193 G HA3 -0.227 3.722 3.960 -0.018 0.000 0.233 193 G C 0.459 175.410 174.900 0.085 0.000 1.006 193 G CA 0.247 45.410 45.100 0.105 0.000 0.620 193 G HN 0.728 nan 8.290 nan 0.000 0.511 194 D N 1.187 121.632 120.400 0.075 0.000 2.333 194 D HA 0.194 4.823 4.640 -0.018 0.000 0.208 194 D C 1.409 177.743 176.300 0.057 0.000 0.984 194 D CA 0.816 54.854 54.000 0.063 0.000 0.873 194 D CB 0.059 40.887 40.800 0.047 0.000 0.935 194 D HN 0.414 nan 8.370 nan 0.000 0.521 195 S N -0.372 115.369 115.700 0.068 0.000 2.561 195 S HA 0.270 4.730 4.470 -0.018 0.000 0.294 195 S C 1.613 176.209 174.600 -0.006 0.000 1.294 195 S CA 0.712 58.957 58.200 0.075 0.000 1.055 195 S CB 0.887 64.197 63.200 0.184 0.000 0.819 195 S HN 0.458 nan 8.310 nan 0.000 0.503 196 G N 1.928 110.725 108.800 -0.005 0.000 2.267 196 G HA2 -0.210 3.740 3.960 -0.018 0.000 0.257 196 G HA3 -0.210 3.740 3.960 -0.018 0.000 0.257 196 G C 0.498 175.420 174.900 0.037 0.000 0.998 196 G CA 0.070 45.150 45.100 -0.033 0.000 0.620 196 G HN 1.182 nan 8.290 nan 0.000 0.529 197 G N 0.974 109.813 108.800 0.064 0.000 2.716 197 G HA2 0.508 4.457 3.960 -0.018 0.000 0.251 197 G HA3 0.508 4.457 3.960 -0.018 0.000 0.251 197 G C -1.766 173.232 174.900 0.162 0.000 1.224 197 G CA 0.031 45.195 45.100 0.107 0.000 0.891 197 G HN 0.401 nan 8.290 nan 0.000 0.561 198 P HA 0.151 nan 4.420 nan 0.000 0.282 198 P C -0.964 176.464 177.300 0.214 0.000 1.249 198 P CA -0.118 63.100 63.100 0.197 0.000 0.806 198 P CB 1.239 33.061 31.700 0.203 0.000 0.984 199 H N 2.812 121.956 119.070 0.123 0.000 2.800 199 H HA 0.439 4.985 4.556 -0.017 0.000 0.322 199 H C -1.319 174.032 175.328 0.039 0.000 0.979 199 H CA -0.682 55.394 56.048 0.047 0.000 1.277 199 H CB 1.237 30.977 29.762 -0.038 0.000 1.484 199 H HN 0.194 nan 8.280 nan 0.000 0.512 200 V N 2.688 122.464 119.914 -0.230 0.000 2.864 200 V HA 0.654 4.763 4.120 -0.018 0.000 0.314 200 V C -0.174 175.861 176.094 -0.098 0.000 1.073 200 V CA -0.787 61.461 62.300 -0.087 0.000 0.956 200 V CB 1.823 33.550 31.823 -0.160 0.000 1.023 200 V HN 0.709 nan 8.190 nan 0.000 0.435 201 T N 3.353 117.938 114.554 0.052 0.000 2.807 201 T HA 0.513 4.852 4.350 -0.018 0.000 0.279 201 T C -0.306 174.414 174.700 0.033 0.000 0.993 201 T CA -0.457 61.681 62.100 0.062 0.000 0.970 201 T CB 1.338 70.296 68.868 0.151 0.000 0.950 201 T HN 0.921 nan 8.240 nan 0.000 0.441 202 R N 2.869 123.296 120.500 -0.122 0.000 2.297 202 R HA 0.496 4.826 4.340 -0.018 0.000 0.308 202 R C -1.552 174.745 176.300 -0.005 0.000 1.029 202 R CA -0.463 55.410 56.100 -0.378 0.000 0.929 202 R CB 0.384 30.238 30.300 -0.742 0.000 1.046 202 R HN 0.569 nan 8.270 nan 0.000 0.461 203 F N 5.011 124.934 119.950 -0.046 0.000 2.659 203 F HA 0.271 4.788 4.527 -0.017 0.000 0.342 203 F C -0.588 175.278 175.800 0.109 0.000 1.168 203 F CA -0.665 57.383 58.000 0.081 0.000 1.003 203 F CB 0.886 40.018 39.000 0.220 0.000 1.267 203 F HN 0.754 nan 8.300 nan 0.000 0.463 204 K N 5.218 125.364 120.400 -0.423 0.000 3.150 204 K HA -0.222 4.087 4.320 -0.018 0.000 0.267 204 K C -0.433 176.103 176.600 -0.107 0.000 1.028 204 K CA 1.069 57.164 56.287 -0.319 0.000 0.753 204 K CB -1.076 31.178 32.500 -0.410 0.000 1.288 204 K HN 0.873 nan 8.250 nan 0.000 0.473 205 D N -2.040 118.301 120.400 -0.099 0.000 3.041 205 D HA -0.134 4.496 4.640 -0.018 0.000 0.220 205 D C -0.530 175.804 176.300 0.057 0.000 1.157 205 D CA 1.928 55.923 54.000 -0.008 0.000 0.876 205 D CB -1.139 39.682 40.800 0.035 0.000 1.107 205 D HN 0.433 nan 8.370 nan 0.000 0.422 206 T N 0.448 114.987 114.554 -0.025 0.000 2.879 206 T HA 0.432 4.771 4.350 -0.018 0.000 0.290 206 T C -0.509 174.059 174.700 -0.219 0.000 0.993 206 T CA -0.538 61.549 62.100 -0.023 0.000 0.975 206 T CB 1.156 69.999 68.868 -0.040 0.000 0.981 206 T HN -0.120 nan 8.240 nan 0.000 0.439 207 Y N 2.201 122.296 120.300 -0.342 0.000 2.320 207 Y HA 0.608 5.147 4.550 -0.018 0.000 0.334 207 Y C -0.232 175.269 175.900 -0.665 0.000 1.055 207 Y CA -1.299 56.548 58.100 -0.421 0.000 1.143 207 Y CB 0.542 38.620 38.460 -0.637 0.000 1.193 207 Y HN 0.529 nan 8.280 nan 0.000 0.477 208 F N 1.604 121.518 119.950 -0.059 0.000 2.495 208 F HA 0.425 4.941 4.527 -0.018 0.000 0.327 208 F C -0.036 175.738 175.800 -0.044 0.000 1.103 208 F CA -1.310 56.676 58.000 -0.024 0.000 0.949 208 F CB 1.435 40.494 39.000 0.098 0.000 1.142 208 F HN 0.194 nan 8.300 nan 0.000 0.457 209 V N 3.510 123.493 119.914 0.115 0.000 2.529 209 V HA 0.144 4.253 4.120 -0.018 0.000 0.292 209 V C 0.536 176.758 176.094 0.213 0.000 1.028 209 V CA 0.855 63.223 62.300 0.114 0.000 1.074 209 V CB 0.601 32.484 31.823 0.100 0.000 0.958 209 V HN 1.011 nan 8.190 nan 0.000 0.481 210 T N 2.901 117.626 114.554 0.286 0.000 2.975 210 T HA 0.531 4.870 4.350 -0.018 0.000 0.261 210 T C 0.534 175.452 174.700 0.363 0.000 0.984 210 T CA 0.326 62.602 62.100 0.294 0.000 0.911 210 T CB 0.552 69.625 68.868 0.341 0.000 1.127 210 T HN 1.210 nan 8.240 nan 0.000 0.514 211 G N 0.608 109.662 108.800 0.423 0.000 2.576 211 G HA2 0.628 4.578 3.960 -0.018 0.000 0.290 211 G HA3 0.628 4.578 3.960 -0.018 0.000 0.290 211 G C -2.145 172.964 174.900 0.348 0.000 1.442 211 G CA -0.957 44.384 45.100 0.403 0.000 0.792 211 G HN 0.276 nan 8.290 nan 0.000 0.491 212 I N 0.777 121.520 120.570 0.289 0.000 2.436 212 I HA 0.291 4.451 4.170 -0.018 0.000 0.289 212 I C 0.176 176.414 176.117 0.203 0.000 1.010 212 I CA -1.084 60.355 61.300 0.231 0.000 1.098 212 I CB 2.218 40.304 38.000 0.145 0.000 1.266 212 I HN 0.191 nan 8.210 nan 0.000 0.434 213 V N 5.467 125.495 119.914 0.190 0.000 2.475 213 V HA -0.062 4.047 4.120 -0.018 0.000 0.292 213 V C 0.913 176.981 176.094 -0.042 0.000 1.003 213 V CA 0.795 63.061 62.300 -0.056 0.000 1.120 213 V CB 0.719 32.546 31.823 0.007 0.000 0.937 213 V HN 0.954 nan 8.190 nan 0.000 0.476 214 S N 4.995 120.587 115.700 -0.181 0.000 2.738 214 S HA 0.353 4.813 4.470 -0.018 0.000 0.216 214 S C 0.132 174.823 174.600 0.150 0.000 0.968 214 S CA 0.207 58.469 58.200 0.104 0.000 0.879 214 S CB 0.398 63.658 63.200 0.099 0.000 0.837 214 S HN 0.895 nan 8.310 nan 0.000 0.622 215 W N -0.593 120.488 121.300 -0.365 0.000 2.871 215 W HA 0.624 5.279 4.660 -0.009 0.000 0.416 215 W C -0.596 175.693 176.519 -0.384 0.000 1.108 215 W CA -0.480 56.575 57.345 -0.482 0.000 1.179 215 W CB 0.319 29.136 29.460 -1.072 0.000 1.479 215 W HN 0.524 nan 8.180 nan 0.000 0.598 216 G N 0.336 109.162 108.800 0.043 0.000 2.519 216 G HA2 0.400 4.350 3.960 -0.018 0.000 0.292 216 G HA3 0.400 4.350 3.960 -0.018 0.000 0.292 216 G C -2.010 172.980 174.900 0.151 0.000 1.507 216 G CA -0.901 44.156 45.100 -0.071 0.000 0.806 216 G HN 0.471 nan 8.290 nan 0.000 0.523 220 c N -0.080 118.531 118.600 0.019 0.000 2.599 220 c HA 0.716 5.275 4.570 -0.018 0.000 0.354 220 c C 0.954 175.052 174.090 0.014 0.000 1.092 220 c CA 0.515 56.852 56.329 0.014 0.000 1.280 220 c CB 0.191 42.720 42.510 0.032 0.000 1.829 220 c HN 2.505 nan 8.230 nan 0.000 0.454 221 A N 2.711 125.532 122.820 0.000 0.000 2.887 221 A HA -0.216 4.094 4.320 -0.018 0.000 0.257 221 A C 1.214 178.786 177.584 -0.020 0.000 1.372 221 A CA 1.722 53.759 52.037 0.001 0.000 0.879 221 A CB -1.540 17.475 19.000 0.025 0.000 1.082 221 A HN 0.922 nan 8.150 nan 0.000 0.703 222 R N -0.966 119.514 120.500 -0.034 0.000 0.595 222 R HA 0.316 4.645 4.340 -0.018 0.000 0.044 222 R C 2.051 178.297 176.300 -0.090 0.000 0.435 222 R CA 0.426 56.499 56.100 -0.045 0.000 2.175 222 R CB -0.675 29.605 30.300 -0.034 0.000 0.479 222 R HN 1.409 nan 8.270 nan 0.000 0.808 223 G N 1.136 109.805 108.800 -0.218 0.000 2.340 223 G HA2 -0.322 3.628 3.960 -0.018 0.000 0.302 223 G HA3 -0.322 3.628 3.960 -0.018 0.000 0.302 223 G C -0.048 174.624 174.900 -0.380 0.000 1.027 223 G CA 1.406 46.359 45.100 -0.245 0.000 0.695 223 G HN 0.227 nan 8.290 nan 0.000 0.541 224 K N -0.955 119.177 120.400 -0.446 0.000 2.328 224 K HA 0.664 4.974 4.320 -0.018 0.000 0.246 224 K C -0.799 175.454 176.600 -0.579 0.000 0.955 224 K CA -0.723 55.325 56.287 -0.397 0.000 0.817 224 K CB 1.797 34.207 32.500 -0.150 0.000 1.208 224 K HN 0.149 nan 8.250 nan 0.000 0.432 225 Y N -1.084 119.182 120.300 -0.057 0.000 2.805 225 Y HA 0.537 5.076 4.550 -0.018 0.000 0.321 225 Y C 0.931 176.730 175.900 -0.168 0.000 1.203 225 Y CA -1.041 57.013 58.100 -0.076 0.000 1.165 225 Y CB 1.072 39.499 38.460 -0.054 0.000 1.371 225 Y HN 0.663 nan 8.280 nan 0.000 0.564 226 G N 1.272 110.103 108.800 0.051 0.000 2.343 226 G HA2 0.572 4.521 3.960 -0.018 0.000 0.319 226 G HA3 0.572 4.521 3.960 -0.018 0.000 0.319 226 G C -1.098 173.544 174.900 -0.429 0.000 1.126 226 G CA -0.476 44.490 45.100 -0.222 0.000 0.889 226 G HN 0.322 nan 8.290 nan 0.000 0.457 227 I N 1.981 122.042 120.570 -0.849 0.000 2.354 227 I HA 0.367 4.526 4.170 -0.018 0.000 0.292 227 I C -0.878 174.622 176.117 -1.028 0.000 0.989 227 I CA -1.009 59.719 61.300 -0.952 0.000 1.188 227 I CB 0.930 37.994 38.000 -1.560 0.000 1.342 227 I HN 0.346 nan 8.210 nan 0.000 0.457 228 Y N 2.686 122.498 120.300 -0.812 0.000 2.509 228 Y HA 0.392 4.932 4.550 -0.016 0.000 0.341 228 Y C 0.921 176.495 175.900 -0.542 0.000 1.038 228 Y CA -0.912 56.740 58.100 -0.746 0.000 1.089 228 Y CB 1.419 39.150 38.460 -1.214 0.000 1.241 228 Y HN 0.420 nan 8.280 nan 0.000 0.468 229 T N 1.988 116.519 114.554 -0.039 0.000 2.870 229 T HA 0.086 4.426 4.350 -0.018 0.000 0.300 229 T C 0.016 174.881 174.700 0.274 0.000 0.989 229 T CA -0.608 61.565 62.100 0.122 0.000 1.139 229 T CB 0.159 69.105 68.868 0.129 0.000 0.920 229 T HN 0.384 nan 8.240 nan 0.000 0.537 230 K N 3.840 124.469 120.400 0.381 0.000 2.167 230 K HA 0.179 4.489 4.320 -0.018 0.000 0.275 230 K C 1.153 177.973 176.600 0.366 0.000 1.103 230 K CA -0.272 56.292 56.287 0.462 0.000 0.963 230 K CB -0.297 32.371 32.500 0.280 0.000 1.243 230 K HN 0.386 nan 8.250 nan 0.000 0.407 231 V N 2.757 122.896 119.914 0.376 0.000 2.324 231 V HA -0.322 3.787 4.120 -0.018 0.000 0.250 231 V C 2.213 178.453 176.094 0.244 0.000 1.060 231 V CA 2.520 65.025 62.300 0.341 0.000 1.042 231 V CB -0.705 31.288 31.823 0.284 0.000 0.650 231 V HN 0.979 nan 8.190 nan 0.000 0.450 232 T N -1.445 113.179 114.554 0.117 0.000 2.946 232 T HA -0.123 4.217 4.350 -0.018 0.000 0.271 232 T C 1.591 176.278 174.700 -0.023 0.000 1.104 232 T CA 1.322 63.440 62.100 0.030 0.000 1.114 232 T CB -0.386 68.443 68.868 -0.064 0.000 0.867 232 T HN 0.515 nan 8.240 nan 0.000 0.513 233 A N -0.151 122.606 122.820 -0.105 0.000 2.218 233 A HA 0.503 4.812 4.320 -0.018 0.000 0.209 233 A C 0.994 178.237 177.584 -0.567 0.000 1.168 233 A CA -0.110 51.703 52.037 -0.374 0.000 0.804 233 A CB -0.390 18.261 19.000 -0.581 0.000 0.834 233 A HN 0.539 nan 8.150 nan 0.000 0.482 234 F N -1.446 118.572 119.950 0.114 0.000 2.791 234 F HA 0.288 4.805 4.527 -0.018 0.000 0.316 234 F C 1.077 177.045 175.800 0.280 0.000 1.134 234 F CA -0.495 57.630 58.000 0.208 0.000 1.222 234 F CB 0.513 39.605 39.000 0.155 0.000 1.034 234 F HN -0.002 nan 8.300 nan 0.000 0.516 235 L N 0.344 121.744 121.223 0.296 0.000 2.093 235 L HA -0.104 4.226 4.340 -0.018 0.000 0.208 235 L C 2.362 179.370 176.870 0.229 0.000 1.085 235 L CA 1.594 56.579 54.840 0.242 0.000 0.755 235 L CB -0.672 41.477 42.059 0.151 0.000 0.904 235 L HN 0.014 nan 8.230 nan 0.000 0.435 236 K N -1.862 118.672 120.400 0.223 0.000 2.097 236 K HA -0.223 4.086 4.320 -0.018 0.000 0.205 236 K C 2.072 178.817 176.600 0.241 0.000 1.050 236 K CA 1.127 57.526 56.287 0.186 0.000 0.938 236 K CB -0.552 32.045 32.500 0.161 0.000 0.718 236 K HN 0.397 nan 8.250 nan 0.000 0.442 237 W N 1.731 123.138 121.300 0.177 0.000 2.358 237 W HA -0.109 4.541 4.660 -0.017 0.000 0.303 237 W C 1.779 178.369 176.519 0.117 0.000 1.208 237 W CA 1.218 58.674 57.345 0.186 0.000 1.274 237 W CB -0.233 29.448 29.460 0.368 0.000 1.138 237 W HN -0.083 nan 8.180 nan 0.000 0.515 238 I N 0.364 121.170 120.570 0.392 0.000 2.226 238 I HA -0.311 3.849 4.170 -0.018 0.000 0.245 238 I C 1.909 177.977 176.117 -0.082 0.000 1.100 238 I CA 2.030 63.422 61.300 0.153 0.000 1.374 238 I CB -0.605 37.556 38.000 0.268 0.000 1.057 238 I HN -0.106 nan 8.210 nan 0.000 0.413 239 D N 0.369 120.762 120.400 -0.012 0.000 2.144 239 D HA -0.147 4.482 4.640 -0.018 0.000 0.199 239 D C 2.357 178.573 176.300 -0.139 0.000 0.984 239 D CA 1.088 55.051 54.000 -0.062 0.000 0.834 239 D CB 0.095 40.897 40.800 0.003 0.000 0.955 239 D HN 0.180 nan 8.370 nan 0.000 0.465 240 R N -0.287 120.118 120.500 -0.158 0.000 2.115 240 R HA 0.056 4.385 4.340 -0.018 0.000 0.226 240 R C 2.124 178.238 176.300 -0.311 0.000 1.100 240 R CA 0.893 56.875 56.100 -0.197 0.000 0.980 240 R CB -0.009 30.189 30.300 -0.171 0.000 0.875 240 R HN 0.056 nan 8.270 nan 0.000 0.445 241 S N 0.955 116.366 115.700 -0.482 0.000 2.453 241 S HA 0.025 4.485 4.470 -0.018 0.000 0.231 241 S C 1.516 175.812 174.600 -0.507 0.000 1.005 241 S CA 0.876 58.750 58.200 -0.542 0.000 0.949 241 S CB 0.100 62.793 63.200 -0.844 0.000 0.774 241 S HN 0.252 nan 8.310 nan 0.000 0.510 242 M N 0.638 119.857 119.600 -0.634 0.000 2.571 242 M HA 0.226 4.696 4.480 -0.018 0.000 0.235 242 M C 1.021 177.071 176.300 -0.416 0.000 1.216 242 M CA 0.384 55.018 55.300 -1.111 0.000 0.979 242 M CB 0.137 32.197 32.600 -0.900 0.000 1.616 242 M HN -0.032 nan 8.290 nan 0.000 0.469 243 K N -0.201 120.074 120.400 -0.208 0.000 2.554 243 K HA 0.224 4.533 4.320 -0.018 0.000 0.211 243 K C -0.332 176.244 176.600 -0.040 0.000 1.226 243 K CA 0.406 56.651 56.287 -0.070 0.000 1.025 243 K CB 1.427 33.880 32.500 -0.078 0.000 1.021 243 K HN 0.195 nan 8.250 nan 0.000 0.600 244 T N 0.000 114.529 114.554 -0.042 0.000 3.816 244 T HA 0.000 4.339 4.350 -0.018 0.000 0.228 244 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 244 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658