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 1iqm_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 GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 0.000 176.140 176.117 0.039 0.000 1.063 16 I CA 0.000 61.318 61.300 0.030 0.000 1.566 16 I CB 0.000 38.004 38.000 0.006 0.000 1.214 17 V N 4.687 124.625 119.914 0.039 0.000 2.614 17 V HA 0.725 4.843 4.120 -0.003 0.000 0.291 17 V C 1.268 177.388 176.094 0.043 0.000 1.049 17 V CA 1.039 63.370 62.300 0.051 0.000 1.038 17 V CB 0.793 32.634 31.823 0.029 0.000 0.980 17 V HN 1.065 nan 8.190 nan 0.000 0.481 18 G N 3.414 112.244 108.800 0.050 0.000 2.692 18 G HA2 0.336 4.294 3.960 -0.003 0.000 0.248 18 G HA3 0.336 4.294 3.960 -0.003 0.000 0.248 18 G C 0.462 175.378 174.900 0.026 0.000 1.340 18 G CA -0.401 44.721 45.100 0.037 0.000 0.896 18 G HN 2.540 nan 8.290 nan 0.000 0.570 19 G N -2.503 106.309 108.800 0.020 0.000 2.795 19 G HA2 0.355 4.313 3.960 -0.003 0.000 0.664 19 G HA3 0.355 4.313 3.960 -0.003 0.000 0.664 19 G C -0.225 174.677 174.900 0.004 0.000 1.381 19 G CA 0.714 45.821 45.100 0.011 0.000 0.853 19 G HN 1.438 nan 8.290 nan 0.000 0.545 20 Q N -0.167 119.631 119.800 -0.004 0.000 2.166 20 Q HA 0.575 4.913 4.340 -0.003 0.000 0.226 20 Q C 0.474 176.459 176.000 -0.026 0.000 0.989 20 Q CA -0.629 55.168 55.803 -0.011 0.000 0.966 20 Q CB 0.929 29.661 28.738 -0.009 0.000 1.173 20 Q HN 0.802 nan 8.270 nan 0.000 0.509 21 E N -0.229 119.954 120.200 -0.029 0.000 2.301 21 E HA 0.192 4.541 4.350 -0.003 0.000 0.275 21 E C -0.894 175.667 176.600 -0.065 0.000 1.030 21 E CA -0.440 55.934 56.400 -0.044 0.000 0.852 21 E CB 0.879 30.564 29.700 -0.025 0.000 1.060 21 E HN 0.475 nan 8.360 nan 0.000 0.401 22 c N 6.050 124.590 118.600 -0.101 0.000 2.520 22 c HA 0.188 4.757 4.570 -0.003 0.000 0.369 22 c C 0.368 174.395 174.090 -0.104 0.000 1.244 22 c CA -0.726 55.526 56.329 -0.129 0.000 1.677 22 c CB -1.158 41.234 42.510 -0.196 0.000 2.324 22 c HN 0.543 nan 8.230 nan 0.000 0.557 23 K N 1.750 122.097 120.400 -0.088 0.000 2.132 23 K HA 0.118 4.436 4.320 -0.003 0.000 0.240 23 K C 0.342 176.889 176.600 -0.088 0.000 1.036 23 K CA -0.324 55.921 56.287 -0.069 0.000 0.888 23 K CB 0.313 32.783 32.500 -0.050 0.000 1.071 23 K HN 0.575 nan 8.250 nan 0.000 0.502 24 D N 0.491 120.851 120.400 -0.067 0.000 2.570 24 D HA -0.023 4.615 4.640 -0.003 0.000 0.243 24 D C 1.039 177.279 176.300 -0.099 0.000 1.171 24 D CA 1.706 55.663 54.000 -0.072 0.000 0.879 24 D CB 0.095 40.867 40.800 -0.046 0.000 1.143 24 D HN 0.680 nan 8.370 nan 0.000 0.511 25 G N 3.751 112.468 108.800 -0.138 0.000 2.212 25 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.266 25 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.266 25 G C 1.077 175.811 174.900 -0.276 0.000 0.978 25 G CA 0.670 45.660 45.100 -0.184 0.000 0.632 25 G HN 0.603 nan 8.290 nan 0.000 0.537 26 E N -0.798 119.245 120.200 -0.262 0.000 2.106 26 E HA -0.015 4.333 4.350 -0.003 0.000 0.192 26 E C 1.049 177.299 176.600 -0.583 0.000 0.984 26 E CA 1.302 57.514 56.400 -0.312 0.000 0.806 26 E CB -0.046 29.538 29.700 -0.194 0.000 0.750 26 E HN 0.596 nan 8.360 nan 0.000 0.458 27 c N 1.808 120.032 118.600 -0.627 0.000 2.987 27 c HA 0.230 4.798 4.570 -0.003 0.000 0.262 27 c C -1.368 172.128 174.090 -0.990 0.000 1.531 27 c CA -1.204 54.577 56.329 -0.913 0.000 1.571 27 c CB -0.187 42.021 42.510 -0.502 0.000 2.381 27 c HN 0.317 nan 8.230 nan 0.000 0.519 28 P HA -0.103 nan 4.420 nan 0.000 0.222 28 P C 0.750 177.770 177.300 -0.465 0.000 1.147 28 P CA 1.397 64.101 63.100 -0.660 0.000 0.790 28 P CB 0.008 31.401 31.700 -0.512 0.000 0.780 29 W N -0.332 120.899 121.300 -0.116 0.000 3.290 29 W HA 0.432 5.090 4.660 -0.004 0.000 0.287 29 W C 0.647 177.142 176.519 -0.040 0.000 1.288 29 W CA -0.805 56.489 57.345 -0.086 0.000 1.725 29 W CB -1.514 27.887 29.460 -0.098 0.000 1.103 29 W HN -0.126 nan 8.180 nan 0.000 0.670 30 Q N 2.612 122.346 119.800 -0.109 0.000 2.373 30 Q HA 0.502 4.840 4.340 -0.003 0.000 0.255 30 Q C -0.442 175.593 176.000 0.058 0.000 0.980 30 Q CA 0.391 56.190 55.803 -0.007 0.000 0.882 30 Q CB 1.164 29.821 28.738 -0.135 0.000 1.249 30 Q HN 0.254 nan 8.270 nan 0.000 0.438 31 A N 3.151 126.030 122.820 0.099 0.000 2.566 31 A HA 0.789 5.108 4.320 -0.003 0.000 0.292 31 A C -1.995 175.667 177.584 0.130 0.000 1.112 31 A CA -0.703 51.406 52.037 0.119 0.000 0.707 31 A CB 1.511 20.581 19.000 0.117 0.000 1.302 31 A HN 0.668 nan 8.150 nan 0.000 0.409 32 L N 0.694 121.993 121.223 0.126 0.000 2.410 32 L HA 0.633 4.971 4.340 -0.003 0.000 0.270 32 L C -1.458 175.428 176.870 0.028 0.000 0.983 32 L CA -0.267 54.627 54.840 0.090 0.000 0.822 32 L CB 1.767 43.901 42.059 0.125 0.000 1.285 32 L HN 0.636 nan 8.230 nan 0.000 0.409 33 L N 6.295 127.439 121.223 -0.132 0.000 2.264 33 L HA 0.536 4.874 4.340 -0.003 0.000 0.289 33 L C -0.184 176.665 176.870 -0.035 0.000 1.044 33 L CA -0.582 54.161 54.840 -0.162 0.000 0.807 33 L CB 1.075 42.652 42.059 -0.804 0.000 1.192 33 L HN 0.594 nan 8.230 nan 0.000 0.425 34 I N 0.381 121.123 120.570 0.286 0.000 2.562 34 I HA 0.528 4.696 4.170 -0.003 0.000 0.301 34 I C -0.358 176.037 176.117 0.463 0.000 1.003 34 I CA -0.802 60.698 61.300 0.333 0.000 1.127 34 I CB 1.817 39.922 38.000 0.175 0.000 1.304 34 I HN 0.540 nan 8.210 nan 0.000 0.446 35 N N 3.340 122.246 118.700 0.344 0.000 2.593 35 N HA 0.172 4.910 4.740 -0.003 0.000 0.304 35 N C 0.916 176.497 175.510 0.117 0.000 1.296 35 N CA -0.336 52.826 53.050 0.187 0.000 0.950 35 N CB 0.119 38.603 38.487 -0.005 0.000 1.127 35 N HN 0.708 nan 8.380 nan 0.000 0.587 36 E N 0.248 120.485 120.200 0.061 0.000 2.038 36 E HA -0.294 4.054 4.350 -0.003 0.000 0.195 36 E C 0.908 177.530 176.600 0.036 0.000 1.000 36 E CA 1.690 58.114 56.400 0.041 0.000 0.803 36 E CB -0.994 28.717 29.700 0.018 0.000 0.750 36 E HN 0.796 nan 8.360 nan 0.000 0.448 37 E N 0.914 121.132 120.200 0.030 0.000 2.455 37 E HA -0.172 4.177 4.350 -0.003 0.000 0.202 37 E C 0.278 176.899 176.600 0.034 0.000 1.045 37 E CA 0.613 57.028 56.400 0.026 0.000 0.872 37 E CB -0.476 29.237 29.700 0.022 0.000 0.792 37 E HN 0.362 nan 8.360 nan 0.000 0.542 38 N N 1.083 119.816 118.700 0.054 0.000 2.776 38 N HA -0.190 4.548 4.740 -0.003 0.000 0.249 38 N C -1.276 174.264 175.510 0.050 0.000 1.111 38 N CA 1.140 54.223 53.050 0.055 0.000 0.711 38 N CB -1.056 37.447 38.487 0.027 0.000 1.065 38 N HN 0.453 nan 8.380 nan 0.000 0.556 39 E N -1.049 119.197 120.200 0.077 0.000 2.179 39 E HA 0.580 4.928 4.350 -0.003 0.000 0.275 39 E C 0.602 177.285 176.600 0.138 0.000 0.945 39 E CA -0.755 55.687 56.400 0.071 0.000 0.792 39 E CB 1.354 31.093 29.700 0.064 0.000 1.125 39 E HN 0.288 nan 8.360 nan 0.000 0.397 40 G N 2.141 110.985 108.800 0.073 0.000 2.343 40 G HA2 0.216 4.174 3.960 -0.003 0.000 0.254 40 G HA3 0.216 4.174 3.960 -0.003 0.000 0.254 40 G C -0.065 174.937 174.900 0.170 0.000 1.277 40 G CA -0.530 44.618 45.100 0.081 0.000 0.909 40 G HN 0.693 nan 8.290 nan 0.000 0.502 41 F N -0.206 119.755 119.950 0.018 0.000 2.740 41 F HA 0.565 5.091 4.527 -0.003 0.000 0.304 41 F C 0.533 176.334 175.800 0.002 0.000 1.098 41 F CA -1.046 56.959 58.000 0.008 0.000 1.258 41 F CB 0.314 39.303 39.000 -0.018 0.000 1.061 41 F HN 0.462 nan 8.300 nan 0.000 0.598 42 c N 0.387 118.609 118.600 -0.630 0.000 3.332 42 c HA 0.819 5.387 4.570 -0.003 0.000 0.329 42 c C 0.563 174.474 174.090 -0.298 0.000 1.434 42 c CA -0.482 55.569 56.329 -0.465 0.000 1.314 42 c CB 1.228 43.329 42.510 -0.681 0.000 1.664 42 c HN 0.638 nan 8.230 nan 0.000 0.457 43 G N -0.477 108.231 108.800 -0.154 0.000 2.667 43 G HA2 0.826 4.784 3.960 -0.003 0.000 0.310 43 G HA3 0.826 4.784 3.960 -0.003 0.000 0.310 43 G C -0.539 174.340 174.900 -0.036 0.000 1.259 43 G CA 0.090 45.164 45.100 -0.045 0.000 1.019 43 G HN 1.352 nan 8.290 nan 0.000 0.496 44 G N -1.915 106.908 108.800 0.038 0.000 2.608 44 G HA2 0.576 4.534 3.960 -0.003 0.000 0.291 44 G HA3 0.576 4.534 3.960 -0.003 0.000 0.291 44 G C -1.380 173.595 174.900 0.124 0.000 1.425 44 G CA -0.371 44.774 45.100 0.075 0.000 0.787 44 G HN 0.683 nan 8.290 nan 0.000 0.484 45 T N 0.773 115.416 114.554 0.148 0.000 2.848 45 T HA 0.479 4.828 4.350 -0.003 0.000 0.285 45 T C -0.005 174.803 174.700 0.179 0.000 0.995 45 T CA -0.230 61.980 62.100 0.183 0.000 0.970 45 T CB 1.382 70.352 68.868 0.171 0.000 0.976 45 T HN 0.424 nan 8.240 nan 0.000 0.441 46 I N 3.909 124.597 120.570 0.196 0.000 2.436 46 I HA 0.141 4.309 4.170 -0.003 0.000 0.289 46 I C 1.115 177.328 176.117 0.160 0.000 1.083 46 I CA -0.085 61.320 61.300 0.176 0.000 1.372 46 I CB 0.663 38.758 38.000 0.158 0.000 1.408 46 I HN 0.586 nan 8.210 nan 0.000 0.516 47 L N 5.002 126.335 121.223 0.183 0.000 2.298 47 L HA 0.119 4.457 4.340 -0.003 0.000 0.209 47 L C 0.827 177.807 176.870 0.184 0.000 1.084 47 L CA 0.425 55.362 54.840 0.163 0.000 0.816 47 L CB -0.145 42.022 42.059 0.181 0.000 0.967 47 L HN 0.806 nan 8.230 nan 0.000 0.460 48 S N -2.270 113.595 115.700 0.275 0.000 2.655 48 S HA 0.089 4.557 4.470 -0.003 0.000 0.266 48 S C 0.333 175.174 174.600 0.402 0.000 1.149 48 S CA -0.481 57.944 58.200 0.376 0.000 0.818 48 S CB 1.098 64.509 63.200 0.351 0.000 1.130 48 S HN 0.266 nan 8.310 nan 0.000 0.476 49 E N -0.036 120.344 120.200 0.300 0.000 2.267 49 E HA -0.105 4.243 4.350 -0.003 0.000 0.197 49 E C 0.438 176.819 176.600 -0.365 0.000 0.998 49 E CA 1.370 57.643 56.400 -0.212 0.000 0.830 49 E CB -0.469 28.855 29.700 -0.626 0.000 0.751 49 E HN 0.545 nan 8.360 nan 0.000 0.491 50 F N -0.774 119.146 119.950 -0.049 0.000 2.724 50 F HA 0.287 4.812 4.527 -0.003 0.000 0.306 50 F C -0.064 175.461 175.800 -0.458 0.000 1.100 50 F CA -0.303 57.526 58.000 -0.284 0.000 1.255 50 F CB 0.664 39.426 39.000 -0.397 0.000 1.072 50 F HN -0.150 nan 8.300 nan 0.000 0.589 51 Y N 0.704 121.125 120.300 0.200 0.000 2.393 51 Y HA 0.565 5.113 4.550 -0.004 0.000 0.341 51 Y C -0.151 175.826 175.900 0.128 0.000 0.988 51 Y CA -1.451 56.738 58.100 0.149 0.000 1.078 51 Y CB 1.398 39.938 38.460 0.133 0.000 1.203 51 Y HN -0.347 nan 8.280 nan 0.000 0.453 52 I N 4.281 125.019 120.570 0.279 0.000 2.474 52 I HA 0.286 4.454 4.170 -0.003 0.000 0.294 52 I C -0.843 175.409 176.117 0.225 0.000 1.005 52 I CA -0.999 60.431 61.300 0.217 0.000 1.113 52 I CB 1.654 39.758 38.000 0.173 0.000 1.289 52 I HN 0.438 nan 8.210 nan 0.000 0.436 53 L N 5.501 126.841 121.223 0.195 0.000 2.289 53 L HA 0.692 5.031 4.340 -0.003 0.000 0.285 53 L C 0.016 176.970 176.870 0.141 0.000 1.049 53 L CA 0.749 55.699 54.840 0.183 0.000 0.804 53 L CB 1.412 43.578 42.059 0.179 0.000 1.195 53 L HN 0.809 nan 8.230 nan 0.000 0.428 54 T N 3.017 117.641 114.554 0.117 0.000 2.671 54 T HA 0.803 5.151 4.350 -0.003 0.000 0.300 54 T C -1.332 173.365 174.700 -0.005 0.000 1.238 54 T CA -0.066 62.061 62.100 0.045 0.000 1.020 54 T CB 1.175 70.049 68.868 0.009 0.000 1.503 54 T HN 0.841 nan 8.240 nan 0.000 0.497 55 A N 0.592 123.361 122.820 -0.085 0.000 2.310 55 A HA 0.740 5.058 4.320 -0.003 0.000 0.299 55 A C 1.452 178.868 177.584 -0.280 0.000 1.147 55 A CA 0.261 52.206 52.037 -0.153 0.000 0.818 55 A CB 0.368 19.299 19.000 -0.115 0.000 1.096 55 A HN 1.166 nan 8.150 nan 0.000 0.495 56 A N 1.187 123.758 122.820 -0.415 0.000 1.902 56 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 56 A C 1.837 179.022 177.584 -0.665 0.000 1.181 56 A CA 1.822 53.521 52.037 -0.563 0.000 0.623 56 A CB -1.064 17.387 19.000 -0.915 0.000 0.818 56 A HN 1.138 nan 8.150 nan 0.000 0.443 57 H N -1.426 117.081 119.070 -0.939 0.000 2.543 57 H HA -0.090 4.464 4.556 -0.004 0.000 0.286 57 H C 1.682 176.927 175.328 -0.139 0.000 1.037 57 H CA 1.456 57.156 56.048 -0.580 0.000 1.250 57 H CB -0.742 28.748 29.762 -0.454 0.000 1.373 57 H HN 0.411 nan 8.280 nan 0.000 0.580 58 c N 1.014 119.230 118.600 -0.640 0.000 2.468 58 c HA 0.103 4.671 4.570 -0.003 0.000 0.277 58 c C 2.922 177.017 174.090 0.007 0.000 1.400 58 c CA -0.088 56.050 56.329 -0.320 0.000 1.770 58 c CB -0.824 41.463 42.510 -0.371 0.000 1.905 58 c HN 0.533 nan 8.230 nan 0.000 0.519 59 L N -0.934 120.312 121.223 0.039 0.000 2.362 59 L HA -0.096 4.242 4.340 -0.003 0.000 0.219 59 L C 0.772 177.752 176.870 0.184 0.000 1.134 59 L CA 1.189 56.104 54.840 0.124 0.000 0.807 59 L CB -0.594 41.577 42.059 0.187 0.000 0.927 59 L HN 0.485 nan 8.230 nan 0.000 0.447 60 Y N 0.987 121.282 120.300 -0.008 0.000 2.976 60 Y HA 0.385 4.929 4.550 -0.009 0.000 0.389 60 Y C 1.395 177.272 175.900 -0.038 0.000 1.072 60 Y CA -0.907 57.202 58.100 0.015 0.000 1.809 60 Y CB -0.549 37.952 38.460 0.068 0.000 1.736 60 Y HN 0.121 nan 8.280 nan 0.000 0.471 61 A N 0.610 123.178 122.820 -0.419 0.000 2.474 61 A HA -0.297 4.021 4.320 -0.003 0.000 0.258 61 A C 1.465 178.951 177.584 -0.165 0.000 1.360 61 A CA 0.850 52.569 52.037 -0.529 0.000 1.371 61 A CB 0.151 18.422 19.000 -1.216 0.000 0.945 61 A HN 0.747 nan 8.150 nan 0.000 0.423 62 K N 1.130 121.469 120.400 -0.101 0.000 1.969 62 K HA -0.062 4.256 4.320 -0.003 0.000 0.220 62 K C 1.155 177.801 176.600 0.075 0.000 1.040 62 K CA 2.103 58.382 56.287 -0.013 0.000 0.981 62 K CB -0.024 32.465 32.500 -0.019 0.000 0.746 62 K HN 0.770 nan 8.250 nan 0.000 0.444 63 R N -0.358 120.199 120.500 0.096 0.000 2.670 63 R HA 0.350 4.688 4.340 -0.003 0.000 0.289 63 R C -1.367 175.078 176.300 0.241 0.000 0.965 63 R CA -0.646 55.532 56.100 0.129 0.000 0.899 63 R CB 0.926 31.249 30.300 0.037 0.000 1.173 63 R HN 0.273 nan 8.270 nan 0.000 0.456 64 F N 0.167 120.167 119.950 0.084 0.000 2.685 64 F HA 0.644 5.169 4.527 -0.003 0.000 0.315 64 F C -1.543 174.339 175.800 0.137 0.000 1.126 64 F CA -1.098 56.997 58.000 0.158 0.000 0.950 64 F CB 1.279 40.491 39.000 0.353 0.000 1.360 64 F HN 0.354 nan 8.300 nan 0.000 0.469 65 K N 0.869 121.394 120.400 0.208 0.000 2.433 65 K HA 0.770 5.088 4.320 -0.003 0.000 0.252 65 K C -1.478 175.270 176.600 0.245 0.000 1.015 65 K CA -1.261 55.075 56.287 0.082 0.000 0.860 65 K CB 2.893 35.431 32.500 0.062 0.000 1.359 65 K HN 0.731 nan 8.250 nan 0.000 0.452 66 V N -1.616 118.410 119.914 0.187 0.000 2.667 66 V HA 0.648 4.766 4.120 -0.003 0.000 0.308 66 V C -0.735 175.458 176.094 0.166 0.000 1.048 66 V CA -0.826 61.591 62.300 0.196 0.000 0.928 66 V CB 1.724 33.660 31.823 0.189 0.000 1.004 66 V HN 0.716 nan 8.190 nan 0.000 0.444 67 R N 2.533 123.116 120.500 0.138 0.000 2.534 67 R HA 0.787 5.125 4.340 -0.003 0.000 0.301 67 R C -0.842 175.536 176.300 0.130 0.000 0.961 67 R CA -0.362 55.810 56.100 0.120 0.000 0.871 67 R CB 2.071 32.411 30.300 0.066 0.000 1.170 67 R HN 1.067 nan 8.270 nan 0.000 0.446 68 V N 0.414 120.411 119.914 0.139 0.000 3.166 68 V HA 0.751 4.869 4.120 -0.003 0.000 0.317 68 V C 0.725 176.875 176.094 0.093 0.000 1.136 68 V CA -0.010 62.363 62.300 0.120 0.000 1.035 68 V CB 1.469 33.371 31.823 0.132 0.000 1.110 68 V HN 0.923 nan 8.190 nan 0.000 0.450 69 G N 0.931 109.770 108.800 0.065 0.000 2.321 69 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.287 69 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.287 69 G C -0.202 174.730 174.900 0.053 0.000 1.018 69 G CA 0.930 46.054 45.100 0.040 0.000 0.855 69 G HN 1.326 nan 8.290 nan 0.000 0.507 70 D N -1.251 119.209 120.400 0.099 0.000 2.481 70 D HA 0.516 5.154 4.640 -0.003 0.000 0.246 70 D C 1.296 177.775 176.300 0.298 0.000 1.109 70 D CA -0.952 53.127 54.000 0.131 0.000 0.845 70 D CB 0.641 41.484 40.800 0.073 0.000 1.160 70 D HN 0.198 nan 8.370 nan 0.000 0.534 71 R N 2.469 123.102 120.500 0.221 0.000 2.344 71 R HA 0.199 4.537 4.340 -0.003 0.000 0.209 71 R C 0.278 176.766 176.300 0.314 0.000 0.886 71 R CA -0.217 56.035 56.100 0.253 0.000 1.040 71 R CB 0.538 30.878 30.300 0.068 0.000 1.114 71 R HN 0.232 nan 8.270 nan 0.000 0.547 72 N N 0.907 119.719 118.700 0.187 0.000 2.577 72 N HA -0.008 4.730 4.740 -0.003 0.000 0.275 72 N C 0.234 175.737 175.510 -0.013 0.000 1.091 72 N CA 0.022 53.139 53.050 0.111 0.000 0.843 72 N CB 1.706 40.230 38.487 0.062 0.000 1.295 72 N HN -0.016 nan 8.380 nan 0.000 0.530 73 T N -0.064 114.419 114.554 -0.118 0.000 3.118 73 T HA -0.028 4.321 4.350 -0.003 0.000 0.269 73 T C 0.828 175.473 174.700 -0.092 0.000 1.166 73 T CA 1.074 63.055 62.100 -0.199 0.000 1.073 73 T CB 0.132 68.826 68.868 -0.290 0.000 0.884 73 T HN 0.565 nan 8.240 nan 0.000 0.550 74 E N 0.578 120.753 120.200 -0.043 0.000 2.192 74 E HA 0.094 4.442 4.350 -0.003 0.000 0.196 74 E C 0.209 176.799 176.600 -0.017 0.000 0.922 74 E CA 0.032 56.417 56.400 -0.024 0.000 0.924 74 E CB 0.177 29.872 29.700 -0.008 0.000 0.911 74 E HN 0.449 nan 8.360 nan 0.000 0.478 75 Q N 2.160 121.955 119.800 -0.008 0.000 2.361 75 Q HA 0.137 4.476 4.340 -0.003 0.000 0.250 75 Q C -0.889 175.108 176.000 -0.006 0.000 1.023 75 Q CA -0.130 55.670 55.803 -0.005 0.000 0.915 75 Q CB 1.063 29.802 28.738 0.001 0.000 1.238 75 Q HN 0.006 nan 8.270 nan 0.000 0.451 76 E N 2.696 122.890 120.200 -0.010 0.000 2.820 76 E HA -0.166 4.183 4.350 -0.003 0.000 0.251 76 E C -0.924 175.673 176.600 -0.005 0.000 0.944 76 E CA 0.663 57.056 56.400 -0.010 0.000 0.955 76 E CB 0.349 30.043 29.700 -0.011 0.000 0.904 76 E HN 0.392 nan 8.360 nan 0.000 0.513 77 E N 2.935 123.134 120.200 -0.002 0.000 2.145 77 E HA 0.298 4.647 4.350 -0.003 0.000 0.270 77 E C 0.919 177.520 176.600 0.001 0.000 0.906 77 E CA -0.249 56.153 56.400 0.002 0.000 0.761 77 E CB 1.594 31.299 29.700 0.008 0.000 1.116 77 E HN 0.746 nan 8.360 nan 0.000 0.408 78 G N 2.836 111.636 108.800 -0.000 0.000 2.537 78 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.220 78 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.220 78 G C 1.146 176.048 174.900 0.003 0.000 1.111 78 G CA 0.654 45.754 45.100 -0.001 0.000 0.748 78 G HN 0.642 nan 8.290 nan 0.000 0.564 79 G N -0.322 108.482 108.800 0.007 0.000 2.920 79 G HA2 0.213 4.171 3.960 -0.003 0.000 0.208 79 G HA3 0.213 4.171 3.960 -0.003 0.000 0.208 79 G C 0.570 175.484 174.900 0.023 0.000 1.159 79 G CA -0.240 44.869 45.100 0.014 0.000 0.784 79 G HN 0.484 nan 8.290 nan 0.000 0.535 80 E N -0.354 119.857 120.200 0.018 0.000 2.371 80 E HA 0.594 4.942 4.350 -0.003 0.000 0.257 80 E C -0.049 176.562 176.600 0.017 0.000 1.134 80 E CA 0.022 56.437 56.400 0.024 0.000 0.919 80 E CB 1.278 30.986 29.700 0.013 0.000 1.025 80 E HN 0.213 nan 8.360 nan 0.000 0.438 81 A N 0.917 123.754 122.820 0.027 0.000 2.594 81 A HA 0.505 4.824 4.320 -0.003 0.000 0.296 81 A C -1.549 176.028 177.584 -0.011 0.000 1.061 81 A CA -0.654 51.373 52.037 -0.017 0.000 0.689 81 A CB 1.370 20.377 19.000 0.012 0.000 1.280 81 A HN 0.287 nan 8.150 nan 0.000 0.406 82 V N 3.184 123.027 119.914 -0.118 0.000 2.555 82 V HA 0.559 4.677 4.120 -0.003 0.000 0.302 82 V C -0.592 175.376 176.094 -0.210 0.000 1.038 82 V CA -0.506 61.755 62.300 -0.064 0.000 0.887 82 V CB 1.679 33.478 31.823 -0.040 0.000 0.991 82 V HN 0.914 nan 8.190 nan 0.000 0.434 83 H N 2.424 121.501 119.070 0.012 0.000 2.622 83 H HA 0.530 5.084 4.556 -0.003 0.000 0.363 83 H C -0.733 174.590 175.328 -0.010 0.000 1.151 83 H CA -0.588 55.461 56.048 0.002 0.000 1.184 83 H CB 2.708 32.474 29.762 0.008 0.000 1.643 83 H HN 0.648 nan 8.280 nan 0.000 0.531 84 E N 1.044 121.295 120.200 0.085 0.000 2.250 84 E HA 0.323 4.671 4.350 -0.003 0.000 0.269 84 E C -0.571 176.023 176.600 -0.010 0.000 1.018 84 E CA -0.893 55.508 56.400 0.002 0.000 0.873 84 E CB 2.062 31.751 29.700 -0.019 0.000 1.134 84 E HN 0.156 nan 8.360 nan 0.000 0.403 85 V N 2.393 122.244 119.914 -0.106 0.000 2.465 85 V HA 0.028 4.146 4.120 -0.003 0.000 0.279 85 V C 1.057 177.102 176.094 -0.081 0.000 1.045 85 V CA 0.158 62.392 62.300 -0.111 0.000 0.938 85 V CB 1.346 33.022 31.823 -0.245 0.000 0.986 85 V HN 0.815 nan 8.190 nan 0.000 0.467 86 E N 3.337 123.505 120.200 -0.052 0.000 2.075 86 E HA 0.081 4.429 4.350 -0.003 0.000 0.190 86 E C 0.111 176.687 176.600 -0.040 0.000 0.969 86 E CA 0.884 57.255 56.400 -0.049 0.000 0.815 86 E CB 0.862 30.522 29.700 -0.066 0.000 0.776 86 E HN 0.667 nan 8.360 nan 0.000 0.457 87 V N -0.855 119.045 119.914 -0.022 0.000 2.924 87 V HA 0.457 4.576 4.120 -0.003 0.000 0.300 87 V C -0.589 175.538 176.094 0.055 0.000 1.227 87 V CA -1.118 61.188 62.300 0.010 0.000 0.954 87 V CB 1.315 33.146 31.823 0.013 0.000 1.055 87 V HN -0.020 nan 8.190 nan 0.000 0.429 88 V N 2.162 122.126 119.914 0.083 0.000 2.394 88 V HA 0.798 4.917 4.120 -0.003 0.000 0.282 88 V C -0.388 175.796 176.094 0.151 0.000 1.031 88 V CA -0.331 62.057 62.300 0.146 0.000 0.881 88 V CB 1.091 33.031 31.823 0.196 0.000 0.982 88 V HN 0.777 nan 8.190 nan 0.000 0.451 89 I N 6.097 126.775 120.570 0.180 0.000 2.307 89 I HA 0.457 4.625 4.170 -0.003 0.000 0.287 89 I C 0.271 176.581 176.117 0.320 0.000 1.054 89 I CA 0.096 61.510 61.300 0.190 0.000 1.218 89 I CB 0.930 38.981 38.000 0.085 0.000 1.398 89 I HN 0.688 nan 8.210 nan 0.000 0.475 90 K N 5.689 126.260 120.400 0.286 0.000 2.185 90 K HA 0.249 4.567 4.320 -0.003 0.000 0.269 90 K C -0.386 176.416 176.600 0.335 0.000 0.987 90 K CA -0.639 55.822 56.287 0.290 0.000 0.865 90 K CB 0.867 33.502 32.500 0.225 0.000 1.090 90 K HN 0.504 nan 8.250 nan 0.000 0.450 91 H N 4.004 123.179 119.070 0.174 0.000 2.964 91 H HA -0.027 4.527 4.556 -0.004 0.000 0.328 91 H C 0.869 176.258 175.328 0.102 0.000 1.030 91 H CA 1.191 57.274 56.048 0.059 0.000 1.445 91 H CB 0.672 30.241 29.762 -0.322 0.000 1.449 91 H HN 0.757 nan 8.280 nan 0.000 0.581 92 N N 4.872 123.678 118.700 0.177 0.000 2.084 92 N HA -0.132 4.606 4.740 -0.003 0.000 0.190 92 N C 1.334 176.927 175.510 0.138 0.000 1.030 92 N CA 0.218 53.359 53.050 0.152 0.000 0.849 92 N CB 0.081 38.599 38.487 0.051 0.000 1.012 92 N HN 0.422 nan 8.380 nan 0.000 0.423 93 R N 0.350 120.924 120.500 0.123 0.000 2.303 93 R HA -0.039 4.299 4.340 -0.003 0.000 0.225 93 R C 0.235 176.397 176.300 -0.229 0.000 1.114 93 R CA 0.165 56.058 56.100 -0.344 0.000 1.007 93 R CB -0.859 28.639 30.300 -1.337 0.000 0.861 93 R HN 0.323 nan 8.270 nan 0.000 0.471 94 F N 2.023 121.917 119.950 -0.093 0.000 2.518 94 F HA 0.029 4.558 4.527 0.003 0.000 0.359 94 F C 0.133 175.910 175.800 -0.038 0.000 1.118 94 F CA 0.099 58.088 58.000 -0.018 0.000 1.287 94 F CB 0.683 39.680 39.000 -0.005 0.000 1.132 94 F HN -0.077 nan 8.300 nan 0.000 0.587 95 T N 4.055 117.766 114.554 -1.405 0.000 3.097 95 T HA 0.264 4.612 4.350 -0.003 0.000 0.332 95 T C 0.136 174.068 174.700 -1.280 0.000 1.269 95 T CA -1.082 60.327 62.100 -1.151 0.000 1.076 95 T CB 1.672 70.258 68.868 -0.469 0.000 1.209 95 T HN 0.566 nan 8.240 nan 0.000 0.474 96 K N 1.739 121.535 120.400 -1.006 0.000 2.209 96 K HA -0.125 4.193 4.320 -0.003 0.000 0.204 96 K C 1.668 178.045 176.600 -0.373 0.000 1.048 96 K CA 1.266 57.123 56.287 -0.717 0.000 0.940 96 K CB -0.264 31.963 32.500 -0.454 0.000 0.729 96 K HN 0.819 nan 8.250 nan 0.000 0.451 97 E N 1.519 121.537 120.200 -0.304 0.000 2.077 97 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 97 E C 1.701 178.180 176.600 -0.203 0.000 0.989 97 E CA 1.977 58.252 56.400 -0.207 0.000 0.800 97 E CB -0.767 28.835 29.700 -0.164 0.000 0.746 97 E HN 0.527 nan 8.360 nan 0.000 0.452 98 T N -4.289 110.156 114.554 -0.180 0.000 2.990 98 T HA 0.065 4.413 4.350 -0.003 0.000 0.250 98 T C 0.323 175.011 174.700 -0.019 0.000 1.041 98 T CA -0.011 62.017 62.100 -0.120 0.000 1.010 98 T CB -0.351 68.491 68.868 -0.044 0.000 1.003 98 T HN 0.074 nan 8.240 nan 0.000 0.499 99 Y N 1.135 121.278 120.300 -0.261 0.000 4.409 99 Y HA -0.151 4.396 4.550 -0.005 0.000 0.228 99 Y C 0.219 176.211 175.900 0.153 0.000 1.108 99 Y CA 0.274 58.342 58.100 -0.053 0.000 1.955 99 Y CB -2.258 35.980 38.460 -0.370 0.000 1.615 99 Y HN 0.426 nan 8.280 nan 0.000 0.665 100 D N -0.462 120.066 120.400 0.215 0.000 2.255 100 D HA 0.418 5.056 4.640 -0.003 0.000 0.249 100 D C 0.237 176.756 176.300 0.365 0.000 1.078 100 D CA 0.141 54.269 54.000 0.213 0.000 0.896 100 D CB 0.147 41.064 40.800 0.195 0.000 1.194 100 D HN 0.066 nan 8.370 nan 0.000 0.429 101 F N 0.726 120.709 119.950 0.056 0.000 3.056 101 F HA -0.215 4.310 4.527 -0.003 0.000 0.301 101 F C 0.239 175.915 175.800 -0.206 0.000 0.907 101 F CA 0.116 57.959 58.000 -0.261 0.000 1.113 101 F CB -1.430 37.290 39.000 -0.466 0.000 1.123 101 F HN 0.360 nan 8.300 nan 0.000 0.661 102 D N 2.344 122.756 120.400 0.020 0.000 2.508 102 D HA 0.518 5.157 4.640 -0.003 0.000 0.224 102 D C 0.015 176.186 176.300 -0.216 0.000 1.171 102 D CA 0.467 54.423 54.000 -0.074 0.000 1.006 102 D CB 0.116 41.019 40.800 0.171 0.000 1.073 102 D HN 0.450 nan 8.370 nan 0.000 0.513 103 I N 0.856 121.224 120.570 -0.338 0.000 2.908 103 I HA 0.673 4.841 4.170 -0.003 0.000 0.300 103 I C -2.031 173.987 176.117 -0.166 0.000 1.385 103 I CA -0.584 60.538 61.300 -0.296 0.000 1.004 103 I CB 1.739 39.397 38.000 -0.570 0.000 1.309 103 I HN 0.288 nan 8.210 nan 0.000 0.449 104 A N 5.164 128.008 122.820 0.041 0.000 2.599 104 A HA 0.719 5.037 4.320 -0.003 0.000 0.294 104 A C -2.154 175.617 177.584 0.311 0.000 1.055 104 A CA -0.465 51.717 52.037 0.242 0.000 0.683 104 A CB 1.687 20.772 19.000 0.142 0.000 1.278 104 A HN 0.424 nan 8.150 nan 0.000 0.412 105 V N 1.763 121.898 119.914 0.368 0.000 2.555 105 V HA 0.573 4.691 4.120 -0.003 0.000 0.302 105 V C -0.541 175.719 176.094 0.276 0.000 1.038 105 V CA -0.419 62.054 62.300 0.288 0.000 0.887 105 V CB 1.567 33.505 31.823 0.191 0.000 0.991 105 V HN 0.725 nan 8.190 nan 0.000 0.434 106 L N 4.343 125.739 121.223 0.289 0.000 2.313 106 L HA 0.652 4.990 4.340 -0.003 0.000 0.283 106 L C -0.101 176.883 176.870 0.189 0.000 1.013 106 L CA -0.689 54.291 54.840 0.234 0.000 0.816 106 L CB 1.664 43.851 42.059 0.214 0.000 1.236 106 L HN 0.550 nan 8.230 nan 0.000 0.419 107 R N 3.842 124.384 120.500 0.070 0.000 2.207 107 R HA 0.513 4.852 4.340 -0.003 0.000 0.334 107 R C -1.090 175.132 176.300 -0.130 0.000 1.013 107 R CA -0.174 55.797 56.100 -0.216 0.000 0.858 107 R CB 0.338 30.554 30.300 -0.140 0.000 1.094 107 R HN 0.557 nan 8.270 nan 0.000 0.457 108 L N 4.731 125.892 121.223 -0.104 0.000 2.395 108 L HA 0.242 4.580 4.340 -0.003 0.000 0.269 108 L C 1.575 178.511 176.870 0.109 0.000 1.133 108 L CA -0.337 54.522 54.840 0.032 0.000 0.812 108 L CB 0.994 43.062 42.059 0.014 0.000 1.125 108 L HN 0.705 nan 8.230 nan 0.000 0.452 109 K N 0.454 120.916 120.400 0.103 0.000 2.057 109 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 109 K C 0.669 177.411 176.600 0.237 0.000 1.050 109 K CA 1.259 57.608 56.287 0.102 0.000 0.935 109 K CB 0.146 32.679 32.500 0.055 0.000 0.715 109 K HN 0.827 nan 8.250 nan 0.000 0.439 110 T N 0.098 114.817 114.554 0.274 0.000 2.888 110 T HA 0.400 4.748 4.350 -0.003 0.000 0.284 110 T C -2.786 171.972 174.700 0.098 0.000 1.017 110 T CA -2.293 59.958 62.100 0.252 0.000 1.022 110 T CB 2.258 71.219 68.868 0.156 0.000 1.013 110 T HN -0.118 nan 8.240 nan 0.000 0.465 111 P HA 0.342 nan 4.420 nan 0.000 0.274 111 P C -0.399 176.662 177.300 -0.398 0.000 1.231 111 P CA -0.588 62.000 63.100 -0.853 0.000 0.790 111 P CB 0.772 31.821 31.700 -1.084 0.000 0.951 112 I N 1.786 122.022 120.570 -0.556 0.000 2.416 112 I HA 0.071 4.239 4.170 -0.003 0.000 0.288 112 I C 0.817 176.719 176.117 -0.358 0.000 1.051 112 I CA 0.078 61.176 61.300 -0.337 0.000 1.375 112 I CB 0.347 38.226 38.000 -0.202 0.000 1.407 112 I HN 0.180 nan 8.210 nan 0.000 0.516 113 T N 7.429 121.914 114.554 -0.115 0.000 2.855 113 T HA 0.234 4.582 4.350 -0.003 0.000 0.290 113 T C -0.013 174.712 174.700 0.041 0.000 0.941 113 T CA -0.344 61.682 62.100 -0.124 0.000 1.030 113 T CB -0.551 68.297 68.868 -0.033 0.000 0.935 113 T HN 0.086 nan 8.240 nan 0.000 0.564 114 F N 5.789 125.728 119.950 -0.018 0.000 2.571 114 F HA 0.272 4.797 4.527 -0.003 0.000 0.384 114 F C 1.346 177.144 175.800 -0.004 0.000 1.058 114 F CA -0.669 57.327 58.000 -0.007 0.000 1.200 114 F CB -0.131 38.868 39.000 -0.002 0.000 1.077 114 F HN 0.478 nan 8.300 nan 0.000 0.558 115 R N 3.341 123.951 120.500 0.183 0.000 2.929 115 R HA 0.526 4.865 4.340 -0.003 0.000 0.259 115 R C -1.017 175.311 176.300 0.046 0.000 1.141 115 R CA -1.111 55.043 56.100 0.090 0.000 0.991 115 R CB 1.046 31.383 30.300 0.061 0.000 1.287 115 R HN 0.562 nan 8.270 nan 0.000 0.450 116 M N 1.830 121.440 119.600 0.017 0.000 2.252 116 M HA 0.049 4.527 4.480 -0.003 0.000 0.348 116 M C -0.532 175.748 176.300 -0.034 0.000 1.334 116 M CA 1.488 56.779 55.300 -0.016 0.000 1.071 116 M CB -0.320 32.269 32.600 -0.018 0.000 1.763 116 M HN 0.805 nan 8.290 nan 0.000 0.452 117 N N 0.938 119.588 118.700 -0.083 0.000 2.925 117 N HA -0.143 4.596 4.740 -0.003 0.000 0.244 117 N C -1.592 173.862 175.510 -0.093 0.000 1.000 117 N CA 0.790 53.769 53.050 -0.118 0.000 0.895 117 N CB -1.207 37.234 38.487 -0.076 0.000 1.119 117 N HN 0.389 nan 8.380 nan 0.000 0.569 118 V N -0.627 119.256 119.914 -0.052 0.000 2.555 118 V HA 0.866 4.984 4.120 -0.003 0.000 0.283 118 V C -0.462 175.626 176.094 -0.010 0.000 1.020 118 V CA -0.196 62.112 62.300 0.013 0.000 0.883 118 V CB 1.467 33.353 31.823 0.105 0.000 1.030 118 V HN 0.341 nan 8.190 nan 0.000 0.448 119 A N 6.524 129.263 122.820 -0.135 0.000 2.605 119 A HA 0.999 5.318 4.320 -0.003 0.000 0.294 119 A C -3.303 174.101 177.584 -0.301 0.000 1.062 119 A CA -1.249 50.543 52.037 -0.407 0.000 0.682 119 A CB 2.433 21.299 19.000 -0.223 0.000 1.278 119 A HN 0.454 nan 8.150 nan 0.000 0.410 120 P HA 0.524 nan 4.420 nan 0.000 0.279 120 P C -0.383 176.898 177.300 -0.032 0.000 1.252 120 P CA -0.031 62.957 63.100 -0.187 0.000 0.811 120 P CB 1.629 33.178 31.700 -0.252 0.000 1.035 121 A N 1.793 124.593 122.820 -0.032 0.000 2.312 121 A HA 0.439 4.757 4.320 -0.003 0.000 0.326 121 A C 0.144 177.608 177.584 -0.200 0.000 1.172 121 A CA -0.504 51.371 52.037 -0.269 0.000 0.821 121 A CB 0.047 18.776 19.000 -0.453 0.000 1.166 121 A HN 0.622 nan 8.150 nan 0.000 0.493 122 C N 2.150 121.265 119.300 -0.310 0.000 2.662 122 C HA 0.362 4.820 4.460 -0.003 0.000 0.420 122 C C 0.916 175.914 174.990 0.013 0.000 1.314 122 C CA -0.194 58.703 59.018 -0.201 0.000 1.963 122 C CB -1.235 26.221 27.740 -0.474 0.000 2.686 122 C HN 0.731 nan 8.230 nan 0.000 0.609 123 L N 2.190 123.480 121.223 0.112 0.000 2.416 123 L HA 0.488 4.826 4.340 -0.003 0.000 0.263 123 L C 0.509 177.545 176.870 0.276 0.000 1.065 123 L CA -0.255 54.694 54.840 0.182 0.000 0.798 123 L CB 0.495 42.631 42.059 0.129 0.000 1.267 123 L HN 0.628 nan 8.230 nan 0.000 0.467 124 E N 0.767 121.041 120.200 0.122 0.000 2.191 124 E HA 0.166 4.515 4.350 -0.003 0.000 0.274 124 E C 0.306 176.958 176.600 0.087 0.000 0.948 124 E CA -0.466 55.982 56.400 0.080 0.000 0.802 124 E CB 1.861 31.583 29.700 0.036 0.000 1.137 124 E HN 0.464 nan 8.360 nan 0.000 0.397 125 R N 3.058 123.588 120.500 0.050 0.000 2.080 125 R HA -0.190 4.148 4.340 -0.003 0.000 0.236 125 R C 0.818 177.107 176.300 -0.019 0.000 1.137 125 R CA 2.271 58.379 56.100 0.013 0.000 0.943 125 R CB -0.007 30.295 30.300 0.005 0.000 0.846 125 R HN 0.520 nan 8.270 nan 0.000 0.431 126 D N -0.573 119.826 120.400 -0.002 0.000 2.084 126 D HA -0.202 4.436 4.640 -0.003 0.000 0.194 126 D C 1.416 177.696 176.300 -0.033 0.000 0.990 126 D CA 1.191 55.176 54.000 -0.024 0.000 0.826 126 D CB -0.628 40.169 40.800 -0.004 0.000 0.971 126 D HN 0.348 nan 8.370 nan 0.000 0.453 127 W N 2.030 123.224 121.300 -0.176 0.000 2.318 127 W HA -0.231 4.427 4.660 -0.003 0.000 0.313 127 W C 2.410 178.749 176.519 -0.301 0.000 1.221 127 W CA 2.647 59.846 57.345 -0.244 0.000 1.266 127 W CB -0.616 28.679 29.460 -0.275 0.000 1.150 127 W HN -0.009 nan 8.180 nan 0.000 0.496 128 A N 0.375 123.043 122.820 -0.255 0.000 1.851 128 A HA -0.287 4.031 4.320 -0.003 0.000 0.216 128 A C 1.841 179.145 177.584 -0.466 0.000 1.195 128 A CA 2.187 53.955 52.037 -0.449 0.000 0.622 128 A CB -1.135 17.753 19.000 -0.187 0.000 0.831 128 A HN 0.503 nan 8.150 nan 0.000 0.444 129 E N 0.519 120.526 120.200 -0.322 0.000 2.160 129 E HA -0.128 4.220 4.350 -0.003 0.000 0.195 129 E C 1.350 177.732 176.600 -0.364 0.000 0.991 129 E CA 1.325 57.532 56.400 -0.322 0.000 0.810 129 E CB -0.280 29.285 29.700 -0.225 0.000 0.742 129 E HN 0.694 nan 8.360 nan 0.000 0.466 130 S N 0.407 115.885 115.700 -0.371 0.000 2.667 130 S HA 0.217 4.685 4.470 -0.003 0.000 0.251 130 S C 0.935 175.261 174.600 -0.457 0.000 1.075 130 S CA -0.202 57.786 58.200 -0.353 0.000 1.130 130 S CB -0.290 62.755 63.200 -0.258 0.000 0.795 130 S HN 0.213 nan 8.310 nan 0.000 0.462 131 M N 0.289 119.525 119.600 -0.606 0.000 2.731 131 M HA -0.271 4.207 4.480 -0.003 0.000 0.140 131 M C 1.381 177.062 176.300 -1.030 0.000 0.698 131 M CA 1.766 56.435 55.300 -1.053 0.000 0.486 131 M CB -2.371 29.691 32.600 -0.896 0.000 1.804 131 M HN 0.752 nan 8.290 nan 0.000 0.378 132 T N -3.862 110.332 114.554 -0.600 0.000 3.069 132 T HA 0.266 4.614 4.350 -0.003 0.000 0.252 132 T C 0.430 174.973 174.700 -0.261 0.000 1.053 132 T CA -0.029 61.827 62.100 -0.408 0.000 0.964 132 T CB 0.382 69.065 68.868 -0.309 0.000 1.005 132 T HN 0.391 nan 8.240 nan 0.000 0.532 133 Q N 0.892 120.557 119.800 -0.225 0.000 2.471 133 Q HA 0.324 4.663 4.340 -0.003 0.000 0.223 133 Q C 1.425 177.478 176.000 0.089 0.000 1.045 133 Q CA -0.342 55.443 55.803 -0.029 0.000 0.956 133 Q CB 0.774 29.544 28.738 0.052 0.000 1.249 133 Q HN -0.124 nan 8.270 nan 0.000 0.549 134 K N -0.289 120.171 120.400 0.100 0.000 2.031 134 K HA 0.006 4.324 4.320 -0.003 0.000 0.205 134 K C 0.716 177.426 176.600 0.184 0.000 1.049 134 K CA 1.370 57.731 56.287 0.123 0.000 0.939 134 K CB -0.265 32.271 32.500 0.059 0.000 0.717 134 K HN 0.886 nan 8.250 nan 0.000 0.438 135 T N -2.926 111.707 114.554 0.131 0.000 2.888 135 T HA 0.745 5.093 4.350 -0.003 0.000 0.288 135 T C 0.168 174.832 174.700 -0.059 0.000 1.063 135 T CA -0.719 61.386 62.100 0.008 0.000 1.010 135 T CB 2.354 71.218 68.868 -0.006 0.000 1.214 135 T HN 0.131 nan 8.240 nan 0.000 0.533 136 G N -0.199 108.466 108.800 -0.224 0.000 2.694 136 G HA2 0.641 4.600 3.960 -0.003 0.000 0.290 136 G HA3 0.641 4.600 3.960 -0.003 0.000 0.290 136 G C -1.642 173.072 174.900 -0.310 0.000 1.386 136 G CA -0.893 44.024 45.100 -0.305 0.000 0.872 136 G HN 0.750 nan 8.290 nan 0.000 0.475 137 I N 0.830 121.210 120.570 -0.316 0.000 2.433 137 I HA 0.530 4.698 4.170 -0.003 0.000 0.292 137 I C -0.472 175.505 176.117 -0.234 0.000 1.001 137 I CA -0.916 60.290 61.300 -0.158 0.000 1.119 137 I CB 1.207 39.249 38.000 0.070 0.000 1.289 137 I HN 0.273 nan 8.210 nan 0.000 0.438 138 V N 6.219 126.057 119.914 -0.127 0.000 2.769 138 V HA 0.827 4.946 4.120 -0.003 0.000 0.312 138 V C -0.319 175.785 176.094 0.017 0.000 1.061 138 V CA -0.080 62.207 62.300 -0.022 0.000 0.931 138 V CB 2.213 34.097 31.823 0.102 0.000 1.010 138 V HN 0.997 nan 8.190 nan 0.000 0.433 139 S N 3.698 119.416 115.700 0.031 0.000 2.607 139 S HA 1.031 5.500 4.470 -0.003 0.000 0.273 139 S C -0.474 174.094 174.600 -0.053 0.000 1.148 139 S CA -0.112 58.066 58.200 -0.036 0.000 0.833 139 S CB 1.777 64.929 63.200 -0.079 0.000 1.130 139 S HN 2.136 nan 8.310 nan 0.000 0.470 140 G N -0.311 108.396 108.800 -0.154 0.000 2.325 140 G HA2 0.442 4.400 3.960 -0.003 0.000 0.297 140 G HA3 0.442 4.400 3.960 -0.003 0.000 0.297 140 G C -1.196 173.560 174.900 -0.240 0.000 1.448 140 G CA -0.791 44.214 45.100 -0.159 0.000 0.838 140 G HN 0.550 nan 8.290 nan 0.000 0.579 141 F N 1.574 121.529 119.950 0.009 0.000 2.660 141 F HA 0.373 4.898 4.527 -0.004 0.000 0.302 141 F C 1.898 177.712 175.800 0.023 0.000 1.103 141 F CA 0.184 58.191 58.000 0.012 0.000 1.340 141 F CB 0.456 39.461 39.000 0.008 0.000 1.048 141 F HN 0.637 nan 8.300 nan 0.000 0.551 142 G N 0.267 109.155 108.800 0.147 0.000 2.683 142 G HA2 0.181 4.139 3.960 -0.003 0.000 0.260 142 G HA3 0.181 4.139 3.960 -0.003 0.000 0.260 142 G C 0.039 175.001 174.900 0.102 0.000 1.238 142 G CA -0.750 44.420 45.100 0.116 0.000 0.934 142 G HN 0.169 nan 8.290 nan 0.000 0.534 143 R N -0.963 119.592 120.500 0.092 0.000 2.583 143 R HA 0.103 4.441 4.340 -0.003 0.000 0.274 143 R C 1.527 177.880 176.300 0.088 0.000 0.998 143 R CA 0.909 57.064 56.100 0.091 0.000 1.081 143 R CB 0.282 30.633 30.300 0.085 0.000 0.940 143 R HN 0.650 nan 8.270 nan 0.000 0.413 144 T N -1.734 112.883 114.554 0.105 0.000 3.144 144 T HA 0.101 4.450 4.350 -0.003 0.000 0.249 144 T C 0.113 174.923 174.700 0.185 0.000 1.089 144 T CA 0.073 62.238 62.100 0.109 0.000 0.989 144 T CB -0.122 68.799 68.868 0.088 0.000 0.992 144 T HN 0.675 nan 8.240 nan 0.000 0.540 148 K N 1.414 121.858 120.400 0.073 0.000 2.391 148 K HA 0.310 4.628 4.320 -0.003 0.000 0.197 148 K C 1.248 177.925 176.600 0.128 0.000 1.087 148 K CA 0.467 56.821 56.287 0.112 0.000 1.012 148 K CB 1.405 33.979 32.500 0.123 0.000 0.925 148 K HN 0.121 nan 8.250 nan 0.000 0.547 149 G N 2.124 111.033 108.800 0.181 0.000 2.443 149 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.286 149 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.286 149 G C -0.080 174.873 174.900 0.089 0.000 1.393 149 G CA -0.248 44.922 45.100 0.118 0.000 1.080 149 G HN 0.222 nan 8.290 nan 0.000 0.566 150 R N -1.735 118.809 120.500 0.073 0.000 2.782 150 R HA 0.590 4.928 4.340 -0.003 0.000 0.258 150 R C -0.387 175.959 176.300 0.077 0.000 1.055 150 R CA -0.968 55.172 56.100 0.067 0.000 1.065 150 R CB 0.439 30.770 30.300 0.052 0.000 1.172 150 R HN 0.332 nan 8.270 nan 0.000 0.510 151 Q N 0.916 120.763 119.800 0.078 0.000 2.304 151 Q HA 0.025 4.363 4.340 -0.003 0.000 0.301 151 Q C -0.306 175.755 176.000 0.100 0.000 1.063 151 Q CA 0.613 56.472 55.803 0.095 0.000 0.947 151 Q CB 0.730 29.521 28.738 0.089 0.000 1.201 151 Q HN 0.603 nan 8.270 nan 0.000 0.389 152 S N 1.636 117.416 115.700 0.134 0.000 2.576 152 S HA 0.124 4.592 4.470 -0.003 0.000 0.276 152 S C 0.698 175.408 174.600 0.183 0.000 1.339 152 S CA -0.108 58.181 58.200 0.148 0.000 1.039 152 S CB 0.670 63.962 63.200 0.153 0.000 0.902 152 S HN 0.752 nan 8.310 nan 0.000 0.516 153 T N 3.976 118.617 114.554 0.144 0.000 3.044 153 T HA 0.174 4.522 4.350 -0.003 0.000 0.255 153 T C 0.511 175.348 174.700 0.228 0.000 1.073 153 T CA 0.499 62.667 62.100 0.114 0.000 1.125 153 T CB 0.078 68.982 68.868 0.059 0.000 0.908 153 T HN 0.411 nan 8.240 nan 0.000 0.480 154 R N 1.433 122.081 120.500 0.247 0.000 2.540 154 R HA 0.444 4.783 4.340 -0.003 0.000 0.287 154 R C -0.738 175.669 176.300 0.178 0.000 0.980 154 R CA -0.970 55.277 56.100 0.246 0.000 0.966 154 R CB 1.075 31.436 30.300 0.101 0.000 1.106 154 R HN 0.129 nan 8.270 nan 0.000 0.480 155 L N 2.553 123.744 121.223 -0.052 0.000 2.361 155 L HA 0.213 4.551 4.340 -0.003 0.000 0.278 155 L C -0.125 176.552 176.870 -0.323 0.000 1.113 155 L CA 0.670 55.083 54.840 -0.711 0.000 0.849 155 L CB 0.138 41.685 42.059 -0.854 0.000 1.155 155 L HN 0.406 nan 8.230 nan 0.000 0.452 156 K N 5.459 125.696 120.400 -0.272 0.000 2.168 156 K HA 0.758 5.076 4.320 -0.003 0.000 0.239 156 K C -0.697 175.822 176.600 -0.134 0.000 0.999 156 K CA -0.809 55.393 56.287 -0.142 0.000 0.900 156 K CB 1.755 34.213 32.500 -0.070 0.000 1.111 156 K HN 0.770 nan 8.250 nan 0.000 0.452 157 M N 0.350 119.902 119.600 -0.080 0.000 2.433 157 M HA 0.530 5.008 4.480 -0.003 0.000 0.290 157 M C -1.733 174.553 176.300 -0.023 0.000 1.173 157 M CA -0.877 54.389 55.300 -0.056 0.000 0.905 157 M CB 1.923 34.487 32.600 -0.061 0.000 1.692 157 M HN 0.409 nan 8.290 nan 0.000 0.462 158 L N 2.167 123.383 121.223 -0.011 0.000 2.438 158 L HA 0.522 4.860 4.340 -0.003 0.000 0.270 158 L C -1.186 175.679 176.870 -0.009 0.000 0.972 158 L CA -0.258 54.582 54.840 0.001 0.000 0.831 158 L CB 2.354 44.424 42.059 0.017 0.000 1.273 158 L HN 1.056 nan 8.230 nan 0.000 0.405 159 E N 3.820 124.018 120.200 -0.003 0.000 2.217 159 E HA 0.334 4.683 4.350 -0.003 0.000 0.279 159 E C -0.941 175.648 176.600 -0.019 0.000 1.068 159 E CA -0.467 55.925 56.400 -0.014 0.000 0.882 159 E CB 0.990 30.693 29.700 0.005 0.000 1.039 159 E HN 0.411 nan 8.360 nan 0.000 0.418 160 V N 3.474 123.353 119.914 -0.059 0.000 2.376 160 V HA 0.547 4.665 4.120 -0.003 0.000 0.287 160 V C -2.400 173.645 176.094 -0.081 0.000 1.015 160 V CA -2.524 59.754 62.300 -0.037 0.000 0.834 160 V CB 1.016 32.834 31.823 -0.007 0.000 1.001 160 V HN 0.581 nan 8.190 nan 0.000 0.428 161 P HA 0.141 nan 4.420 nan 0.000 0.269 161 P C -0.731 176.551 177.300 -0.029 0.000 1.209 161 P CA 0.183 63.276 63.100 -0.012 0.000 0.776 161 P CB 0.532 32.254 31.700 0.037 0.000 0.876 162 Y N 0.707 121.022 120.300 0.025 0.000 2.457 162 Y HA 0.120 4.668 4.550 -0.003 0.000 0.341 162 Y C 0.977 176.849 175.900 -0.047 0.000 1.240 162 Y CA 0.449 58.554 58.100 0.008 0.000 1.437 162 Y CB 0.505 38.930 38.460 -0.058 0.000 1.328 162 Y HN 0.062 nan 8.280 nan 0.000 0.588 163 V N 3.128 123.102 119.914 0.100 0.000 2.417 163 V HA 0.085 4.203 4.120 -0.003 0.000 0.291 163 V C -0.516 175.528 176.094 -0.082 0.000 1.024 163 V CA -1.353 60.874 62.300 -0.122 0.000 0.861 163 V CB 1.502 33.044 31.823 -0.467 0.000 0.985 163 V HN 0.790 nan 8.190 nan 0.000 0.436 164 D N 3.729 124.076 120.400 -0.089 0.000 2.662 164 D HA -0.117 4.521 4.640 -0.003 0.000 0.233 164 D C 1.433 177.691 176.300 -0.069 0.000 1.129 164 D CA 0.484 54.444 54.000 -0.066 0.000 0.851 164 D CB 0.544 41.313 40.800 -0.051 0.000 1.152 164 D HN 0.542 nan 8.370 nan 0.000 0.507 165 R N 3.099 123.571 120.500 -0.048 0.000 2.185 165 R HA -0.267 4.071 4.340 -0.003 0.000 0.247 165 R C 1.110 177.398 176.300 -0.019 0.000 1.159 165 R CA 1.802 57.886 56.100 -0.027 0.000 0.988 165 R CB -0.035 30.249 30.300 -0.028 0.000 0.871 165 R HN 0.551 nan 8.270 nan 0.000 0.458 166 N N -0.604 118.084 118.700 -0.021 0.000 2.132 166 N HA -0.051 4.687 4.740 -0.003 0.000 0.187 166 N C 1.567 177.081 175.510 0.008 0.000 1.038 166 N CA 1.760 54.808 53.050 -0.004 0.000 0.846 166 N CB -0.026 38.458 38.487 -0.005 0.000 1.012 166 N HN 0.045 nan 8.380 nan 0.000 0.429 167 S N -0.048 115.651 115.700 -0.001 0.000 2.380 167 S HA -0.265 4.204 4.470 -0.003 0.000 0.229 167 S C 2.282 176.922 174.600 0.067 0.000 1.043 167 S CA 1.199 59.422 58.200 0.039 0.000 1.038 167 S CB -0.941 62.269 63.200 0.016 0.000 0.872 167 S HN 0.571 nan 8.310 nan 0.000 0.456 168 c N 2.256 120.838 118.600 -0.031 0.000 2.388 168 c HA -0.185 4.383 4.570 -0.003 0.000 0.277 168 c C 2.565 176.705 174.090 0.083 0.000 1.210 168 c CA 1.420 57.747 56.329 -0.003 0.000 1.743 168 c CB -1.214 41.267 42.510 -0.048 0.000 2.047 168 c HN 0.582 nan 8.230 nan 0.000 0.458 169 K N 0.076 120.511 120.400 0.059 0.000 2.032 169 K HA -0.135 4.183 4.320 -0.003 0.000 0.209 169 K C 1.992 178.632 176.600 0.067 0.000 1.048 169 K CA 1.716 58.044 56.287 0.069 0.000 0.927 169 K CB -0.383 32.147 32.500 0.049 0.000 0.712 169 K HN 0.553 nan 8.250 nan 0.000 0.441 170 L N 1.017 122.276 121.223 0.060 0.000 1.989 170 L HA -0.257 4.081 4.340 -0.003 0.000 0.211 170 L C 2.788 179.692 176.870 0.056 0.000 1.071 170 L CA 1.814 56.684 54.840 0.050 0.000 0.749 170 L CB -0.856 41.232 42.059 0.048 0.000 0.890 170 L HN 0.342 nan 8.230 nan 0.000 0.431 171 S N -1.199 114.563 115.700 0.104 0.000 2.382 171 S HA -0.142 4.326 4.470 -0.003 0.000 0.228 171 S C 1.374 176.007 174.600 0.055 0.000 1.027 171 S CA 0.802 59.055 58.200 0.089 0.000 0.991 171 S CB -0.488 62.826 63.200 0.190 0.000 0.823 171 S HN 0.350 nan 8.310 nan 0.000 0.469 172 S N 0.566 116.324 115.700 0.096 0.000 2.562 172 S HA 0.280 4.748 4.470 -0.003 0.000 0.281 172 S C 0.733 175.330 174.600 -0.005 0.000 1.333 172 S CA -0.306 57.951 58.200 0.096 0.000 1.052 172 S CB 0.700 64.007 63.200 0.178 0.000 0.884 172 S HN 0.436 nan 8.310 nan 0.000 0.506 173 S N 3.081 118.704 115.700 -0.128 0.000 2.575 173 S HA 0.323 4.791 4.470 -0.003 0.000 0.215 173 S C -0.657 173.525 174.600 -0.698 0.000 0.966 173 S CA -0.081 57.849 58.200 -0.449 0.000 0.911 173 S CB -0.246 62.547 63.200 -0.678 0.000 0.780 173 S HN 0.607 nan 8.310 nan 0.000 0.514 174 F N 0.270 120.266 119.950 0.076 0.000 2.650 174 F HA 0.485 5.011 4.527 -0.002 0.000 0.320 174 F C -0.134 175.721 175.800 0.092 0.000 1.091 174 F CA -1.786 56.233 58.000 0.032 0.000 0.962 174 F CB 0.530 39.473 39.000 -0.094 0.000 1.363 174 F HN -0.185 nan 8.300 nan 0.000 0.482 175 I N 3.588 124.327 120.570 0.283 0.000 2.576 175 I HA -0.024 4.144 4.170 -0.003 0.000 0.288 175 I C -0.056 176.199 176.117 0.230 0.000 1.126 175 I CA 0.139 61.553 61.300 0.191 0.000 1.362 175 I CB -0.725 37.352 38.000 0.128 0.000 1.419 175 I HN 0.253 nan 8.210 nan 0.000 0.533 176 I N 7.188 127.887 120.570 0.214 0.000 2.372 176 I HA -0.004 4.164 4.170 -0.003 0.000 0.298 176 I C 1.381 177.581 176.117 0.137 0.000 1.137 176 I CA 0.071 61.496 61.300 0.209 0.000 1.314 176 I CB -0.006 38.080 38.000 0.144 0.000 1.444 176 I HN 0.592 nan 8.210 nan 0.000 0.541 177 T N 2.852 117.489 114.554 0.139 0.000 2.766 177 T HA 0.096 4.444 4.350 -0.003 0.000 0.295 177 T C 1.099 175.823 174.700 0.039 0.000 1.024 177 T CA -0.384 61.759 62.100 0.073 0.000 1.018 177 T CB 0.491 69.388 68.868 0.048 0.000 1.002 177 T HN 0.679 nan 8.240 nan 0.000 0.532 178 Q N 0.484 120.280 119.800 -0.008 0.000 2.500 178 Q HA -0.029 4.309 4.340 -0.003 0.000 0.213 178 Q C 0.722 176.686 176.000 -0.060 0.000 0.974 178 Q CA 0.749 56.532 55.803 -0.033 0.000 0.918 178 Q CB -0.290 28.413 28.738 -0.059 0.000 0.980 178 Q HN 0.537 nan 8.270 nan 0.000 0.505 179 N N 0.253 118.913 118.700 -0.067 0.000 2.295 179 N HA 0.271 5.010 4.740 -0.003 0.000 0.221 179 N C -0.534 175.048 175.510 0.120 0.000 1.129 179 N CA 0.344 53.378 53.050 -0.027 0.000 0.836 179 N CB 0.437 38.851 38.487 -0.122 0.000 1.040 179 N HN 0.351 nan 8.380 nan 0.000 0.494 180 M N -0.197 119.474 119.600 0.117 0.000 2.664 180 M HA 0.514 4.992 4.480 -0.003 0.000 0.279 180 M C -1.348 175.068 176.300 0.194 0.000 1.275 180 M CA -1.066 54.307 55.300 0.121 0.000 0.829 180 M CB 2.677 35.328 32.600 0.084 0.000 1.727 180 M HN -0.053 nan 8.290 nan 0.000 0.459 181 F N -1.363 118.578 119.950 -0.014 0.000 2.713 181 F HA 0.798 5.324 4.527 -0.002 0.000 0.311 181 F C -1.951 173.832 175.800 -0.028 0.000 1.141 181 F CA -1.224 56.760 58.000 -0.027 0.000 0.939 181 F CB 0.781 39.769 39.000 -0.022 0.000 1.325 181 F HN 0.596 nan 8.300 nan 0.000 0.453 182 c N 2.303 120.973 118.600 0.117 0.000 2.365 182 c HA 1.004 5.572 4.570 -0.003 0.000 0.349 182 c C 0.029 174.172 174.090 0.088 0.000 1.191 182 c CA 0.209 56.514 56.329 -0.040 0.000 2.114 182 c CB 0.588 43.009 42.510 -0.148 0.000 2.367 182 c HN 1.128 nan 8.230 nan 0.000 0.530 183 A N 1.848 124.709 122.820 0.069 0.000 2.566 183 A HA 0.924 5.242 4.320 -0.003 0.000 0.297 183 A C -0.223 177.477 177.584 0.193 0.000 1.059 183 A CA 0.413 52.506 52.037 0.095 0.000 0.691 183 A CB 1.062 20.049 19.000 -0.022 0.000 1.282 183 A HN 2.069 nan 8.150 nan 0.000 0.401 184 G N 0.034 108.930 108.800 0.161 0.000 2.295 184 G HA2 0.426 4.384 3.960 -0.003 0.000 0.155 184 G HA3 0.426 4.384 3.960 -0.003 0.000 0.155 184 G C 1.145 176.187 174.900 0.237 0.000 1.307 184 G CA 0.962 46.187 45.100 0.208 0.000 1.140 184 G HN 2.268 nan 8.290 nan 0.000 0.470 185 T N -0.267 114.264 114.554 -0.038 0.000 2.759 185 T HA -0.330 4.018 4.350 -0.003 0.000 0.247 185 T C 1.263 175.952 174.700 -0.018 0.000 1.131 185 T CA 2.393 64.472 62.100 -0.034 0.000 1.135 185 T CB -1.063 67.796 68.868 -0.015 0.000 0.825 185 T HN 0.767 nan 8.240 nan 0.000 0.483 186 K N 2.041 122.442 120.400 0.003 0.000 2.600 186 K HA -0.044 4.274 4.320 -0.003 0.000 0.280 186 K C 0.320 176.922 176.600 0.005 0.000 0.971 186 K CA 0.351 56.644 56.287 0.011 0.000 1.053 186 K CB 0.166 32.681 32.500 0.024 0.000 0.856 186 K HN 0.476 nan 8.250 nan 0.000 0.495 187 Q N 3.682 123.488 119.800 0.009 0.000 3.027 187 Q HA 0.110 4.449 4.340 -0.003 0.000 0.260 187 Q C -0.793 175.218 176.000 0.018 0.000 1.379 187 Q CA 0.504 56.312 55.803 0.008 0.000 1.038 187 Q CB 0.092 28.842 28.738 0.019 0.000 1.578 187 Q HN 0.461 nan 8.270 nan 0.000 0.571 188 E N 1.126 121.336 120.200 0.017 0.000 2.321 188 E HA 0.462 4.811 4.350 -0.003 0.000 0.281 188 E C -1.486 175.134 176.600 0.033 0.000 0.910 188 E CA -0.459 55.958 56.400 0.028 0.000 0.770 188 E CB 1.833 31.553 29.700 0.033 0.000 1.225 188 E HN 0.228 nan 8.360 nan 0.000 0.417 189 D N 0.618 121.039 120.400 0.036 0.000 2.993 189 D HA 0.333 4.971 4.640 -0.003 0.000 0.284 189 D C -1.435 174.886 176.300 0.036 0.000 1.172 189 D CA -0.188 53.839 54.000 0.046 0.000 0.729 189 D CB 0.604 41.415 40.800 0.020 0.000 1.270 189 D HN 0.460 nan 8.370 nan 0.000 0.436 190 A N -0.111 122.731 122.820 0.036 0.000 2.262 190 A HA 0.715 5.033 4.320 -0.003 0.000 0.273 190 A C 0.390 177.974 177.584 -0.000 0.000 1.202 190 A CA 0.352 52.402 52.037 0.022 0.000 0.811 190 A CB 0.263 19.264 19.000 0.001 0.000 1.159 190 A HN 0.904 nan 8.150 nan 0.000 0.505 191 c N -2.973 115.633 118.600 0.010 0.000 3.254 191 c HA 0.449 5.017 4.570 -0.003 0.000 0.374 191 c C -0.450 173.664 174.090 0.040 0.000 1.710 191 c CA -0.490 55.849 56.329 0.016 0.000 1.149 191 c CB 0.479 43.002 42.510 0.022 0.000 2.019 191 c HN 1.003 nan 8.230 nan 0.000 0.427 192 Q N 0.204 120.037 119.800 0.055 0.000 2.395 192 Q HA 0.389 4.727 4.340 -0.003 0.000 0.271 192 Q C 1.135 177.191 176.000 0.093 0.000 1.026 192 Q CA 1.718 57.570 55.803 0.082 0.000 0.900 192 Q CB 0.534 29.324 28.738 0.085 0.000 1.266 192 Q HN 1.662 nan 8.270 nan 0.000 0.430 193 G N 3.630 112.496 108.800 0.109 0.000 2.268 193 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.240 193 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.240 193 G C 0.524 175.467 174.900 0.072 0.000 1.010 193 G CA 0.374 45.535 45.100 0.101 0.000 0.618 193 G HN 0.748 nan 8.290 nan 0.000 0.516 194 D N 1.187 121.628 120.400 0.069 0.000 2.234 194 D HA 0.162 4.800 4.640 -0.003 0.000 0.205 194 D C 1.646 177.974 176.300 0.047 0.000 0.962 194 D CA 0.946 54.978 54.000 0.052 0.000 0.855 194 D CB -0.114 40.713 40.800 0.045 0.000 0.951 194 D HN 0.437 nan 8.370 nan 0.000 0.500 195 S N -0.821 114.919 115.700 0.066 0.000 2.558 195 S HA 0.287 4.755 4.470 -0.003 0.000 0.287 195 S C 1.604 176.215 174.600 0.018 0.000 1.321 195 S CA 0.728 58.983 58.200 0.091 0.000 1.048 195 S CB 0.947 64.300 63.200 0.255 0.000 0.844 195 S HN 0.459 nan 8.310 nan 0.000 0.512 196 G N 1.409 110.225 108.800 0.027 0.000 2.284 196 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.247 196 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.247 196 G C 0.522 175.447 174.900 0.042 0.000 1.012 196 G CA 0.143 45.234 45.100 -0.014 0.000 0.618 196 G HN 1.169 nan 8.290 nan 0.000 0.521 197 G N 1.168 110.007 108.800 0.064 0.000 2.712 197 G HA2 0.478 4.437 3.960 -0.003 0.000 0.258 197 G HA3 0.478 4.437 3.960 -0.003 0.000 0.258 197 G C -1.825 173.170 174.900 0.159 0.000 1.241 197 G CA 0.146 45.306 45.100 0.098 0.000 0.923 197 G HN 0.466 nan 8.290 nan 0.000 0.548 198 P HA 0.158 nan 4.420 nan 0.000 0.290 198 P C -1.114 176.304 177.300 0.197 0.000 1.276 198 P CA -0.204 63.015 63.100 0.199 0.000 0.808 198 P CB 1.384 33.229 31.700 0.241 0.000 0.966 199 H N 3.771 122.917 119.070 0.127 0.000 2.685 199 H HA 0.405 4.959 4.556 -0.003 0.000 0.307 199 H C -1.022 174.340 175.328 0.058 0.000 1.017 199 H CA -0.577 55.496 56.048 0.042 0.000 1.237 199 H CB 1.083 30.817 29.762 -0.046 0.000 1.409 199 H HN 0.199 nan 8.280 nan 0.000 0.488 200 V N 2.785 122.613 119.914 -0.143 0.000 2.815 200 V HA 0.661 4.779 4.120 -0.003 0.000 0.314 200 V C -0.069 176.041 176.094 0.028 0.000 1.064 200 V CA -0.757 61.547 62.300 0.006 0.000 0.952 200 V CB 1.816 33.620 31.823 -0.032 0.000 1.020 200 V HN 0.678 nan 8.190 nan 0.000 0.439 201 T N 3.012 117.650 114.554 0.140 0.000 2.885 201 T HA 0.585 4.933 4.350 -0.003 0.000 0.285 201 T C -0.426 174.318 174.700 0.073 0.000 1.019 201 T CA -0.532 61.645 62.100 0.128 0.000 1.010 201 T CB 1.666 70.638 68.868 0.174 0.000 1.022 201 T HN 0.913 nan 8.240 nan 0.000 0.466 202 R N 1.817 122.279 120.500 -0.065 0.000 2.346 202 R HA 0.571 4.910 4.340 -0.003 0.000 0.311 202 R C -1.742 174.580 176.300 0.037 0.000 0.983 202 R CA -0.617 55.302 56.100 -0.303 0.000 0.880 202 R CB 0.558 30.520 30.300 -0.564 0.000 1.100 202 R HN 0.591 nan 8.270 nan 0.000 0.453 203 F N 4.777 124.718 119.950 -0.014 0.000 2.902 203 F HA 0.275 4.800 4.527 -0.003 0.000 0.368 203 F C -0.692 175.183 175.800 0.124 0.000 1.202 203 F CA -0.547 57.516 58.000 0.104 0.000 1.109 203 F CB 0.739 39.886 39.000 0.245 0.000 1.418 203 F HN 0.716 nan 8.300 nan 0.000 0.527 204 K N 4.971 125.177 120.400 -0.322 0.000 3.239 204 K HA -0.217 4.101 4.320 -0.003 0.000 0.270 204 K C -0.149 176.420 176.600 -0.052 0.000 1.049 204 K CA 0.970 57.133 56.287 -0.207 0.000 0.769 204 K CB -0.959 31.426 32.500 -0.192 0.000 1.305 204 K HN 0.865 nan 8.250 nan 0.000 0.469 205 D N -2.795 117.563 120.400 -0.069 0.000 2.946 205 D HA -0.144 4.494 4.640 -0.003 0.000 0.202 205 D C -0.234 176.099 176.300 0.054 0.000 1.068 205 D CA 2.098 56.101 54.000 0.006 0.000 1.011 205 D CB -0.903 39.922 40.800 0.042 0.000 1.105 205 D HN 0.470 nan 8.370 nan 0.000 0.425 206 T N 0.624 115.188 114.554 0.017 0.000 2.794 206 T HA 0.493 4.841 4.350 -0.003 0.000 0.280 206 T C -0.133 174.467 174.700 -0.166 0.000 0.987 206 T CA -0.420 61.674 62.100 -0.009 0.000 0.993 206 T CB 1.120 69.994 68.868 0.009 0.000 0.939 206 T HN -0.090 nan 8.240 nan 0.000 0.449 207 Y N 1.708 121.796 120.300 -0.353 0.000 2.352 207 Y HA 0.626 5.175 4.550 -0.003 0.000 0.326 207 Y C -0.251 175.208 175.900 -0.734 0.000 1.166 207 Y CA -1.125 56.723 58.100 -0.420 0.000 1.182 207 Y CB 0.943 38.992 38.460 -0.686 0.000 1.216 207 Y HN 0.542 nan 8.280 nan 0.000 0.474 208 F N 0.417 120.343 119.950 -0.041 0.000 2.551 208 F HA 0.516 5.041 4.527 -0.003 0.000 0.316 208 F C -0.611 175.166 175.800 -0.038 0.000 1.089 208 F CA -1.378 56.608 58.000 -0.023 0.000 0.915 208 F CB 1.339 40.388 39.000 0.082 0.000 1.186 208 F HN 0.027 nan 8.300 nan 0.000 0.456 209 V N 1.719 121.701 119.914 0.113 0.000 2.585 209 V HA 0.174 4.293 4.120 -0.003 0.000 0.296 209 V C 0.599 176.815 176.094 0.203 0.000 1.035 209 V CA 0.650 63.017 62.300 0.112 0.000 1.084 209 V CB 0.638 32.525 31.823 0.106 0.000 0.953 209 V HN 1.063 nan 8.190 nan 0.000 0.483 210 T N 0.162 114.867 114.554 0.251 0.000 3.010 210 T HA 0.454 4.802 4.350 -0.003 0.000 0.253 210 T C 0.584 175.468 174.700 0.307 0.000 0.939 210 T CA 0.449 62.701 62.100 0.254 0.000 0.910 210 T CB 0.774 69.815 68.868 0.288 0.000 1.226 210 T HN 1.067 nan 8.240 nan 0.000 0.508 211 G N 0.573 109.601 108.800 0.379 0.000 2.660 211 G HA2 0.655 4.613 3.960 -0.003 0.000 0.290 211 G HA3 0.655 4.613 3.960 -0.003 0.000 0.290 211 G C -1.990 173.119 174.900 0.348 0.000 1.432 211 G CA -0.986 44.343 45.100 0.382 0.000 0.807 211 G HN 0.331 nan 8.290 nan 0.000 0.485 212 I N 1.158 121.907 120.570 0.297 0.000 2.382 212 I HA 0.225 4.393 4.170 -0.003 0.000 0.286 212 I C 0.205 176.453 176.117 0.220 0.000 1.002 212 I CA -0.981 60.459 61.300 0.233 0.000 1.135 212 I CB 2.066 40.149 38.000 0.137 0.000 1.288 212 I HN 0.137 nan 8.210 nan 0.000 0.448 213 V N 5.741 125.796 119.914 0.235 0.000 2.536 213 V HA -0.117 4.001 4.120 -0.003 0.000 0.287 213 V C 1.105 177.176 176.094 -0.038 0.000 0.979 213 V CA 0.809 63.114 62.300 0.008 0.000 1.161 213 V CB 0.167 32.028 31.823 0.062 0.000 0.915 213 V HN 0.961 nan 8.190 nan 0.000 0.467 214 S N 5.598 121.182 115.700 -0.195 0.000 2.432 214 S HA 0.312 4.780 4.470 -0.003 0.000 0.203 214 S C 0.241 174.911 174.600 0.117 0.000 0.987 214 S CA 0.415 58.638 58.200 0.038 0.000 0.908 214 S CB 0.383 63.585 63.200 0.003 0.000 0.883 214 S HN 0.895 nan 8.310 nan 0.000 0.577 215 W N -0.958 120.203 121.300 -0.232 0.000 2.826 215 W HA 0.606 5.269 4.660 0.005 0.000 0.410 215 W C -0.522 175.841 176.519 -0.259 0.000 1.128 215 W CA -0.513 56.670 57.345 -0.269 0.000 1.176 215 W CB 0.276 29.459 29.460 -0.462 0.000 1.475 215 W HN 0.544 nan 8.180 nan 0.000 0.588 216 G N -0.041 108.849 108.800 0.150 0.000 2.506 216 G HA2 0.422 4.380 3.960 -0.003 0.000 0.292 216 G HA3 0.422 4.380 3.960 -0.003 0.000 0.292 216 G C -2.029 173.009 174.900 0.231 0.000 1.425 216 G CA -0.917 44.218 45.100 0.058 0.000 0.788 216 G HN 0.393 nan 8.290 nan 0.000 0.490 217 E N 0.598 120.901 120.200 0.172 0.000 2.136 217 E HA 0.479 4.828 4.350 -0.003 0.000 0.246 217 E C 0.647 177.274 176.600 0.045 0.000 1.017 217 E CA 0.419 56.902 56.400 0.138 0.000 0.883 217 E CB 0.786 30.566 29.700 0.134 0.000 1.199 217 E HN 1.422 nan 8.360 nan 0.000 0.447 221 A N 2.139 124.925 122.820 -0.057 0.000 2.798 221 A HA -0.251 4.067 4.320 -0.003 0.000 0.282 221 A C 1.296 178.834 177.584 -0.077 0.000 1.464 221 A CA 2.053 54.056 52.037 -0.056 0.000 0.844 221 A CB -1.194 17.781 19.000 -0.042 0.000 1.006 221 A HN 0.926 nan 8.150 nan 0.000 0.577 222 R N -1.115 119.333 120.500 -0.088 0.000 0.587 222 R HA 0.276 4.614 4.340 -0.003 0.000 0.048 222 R C 2.190 178.416 176.300 -0.124 0.000 0.448 222 R CA 0.819 56.863 56.100 -0.093 0.000 2.164 222 R CB -0.702 29.548 30.300 -0.083 0.000 0.482 222 R HN 1.409 nan 8.270 nan 0.000 0.806 223 G N 0.921 109.587 108.800 -0.223 0.000 2.471 223 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.257 223 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.257 223 G C 0.089 174.758 174.900 -0.386 0.000 1.016 223 G CA 1.496 46.447 45.100 -0.248 0.000 0.666 223 G HN 0.209 nan 8.290 nan 0.000 0.592 224 K N -0.777 119.386 120.400 -0.395 0.000 2.211 224 K HA 0.766 5.084 4.320 -0.003 0.000 0.237 224 K C -0.559 175.712 176.600 -0.548 0.000 1.002 224 K CA -0.806 55.258 56.287 -0.371 0.000 0.885 224 K CB 1.136 33.545 32.500 -0.151 0.000 1.136 224 K HN 0.218 nan 8.250 nan 0.000 0.448 225 Y N -1.618 118.648 120.300 -0.057 0.000 2.698 225 Y HA 0.511 5.059 4.550 -0.004 0.000 0.332 225 Y C 0.775 176.582 175.900 -0.155 0.000 1.119 225 Y CA -1.179 56.877 58.100 -0.072 0.000 1.109 225 Y CB 1.436 39.864 38.460 -0.053 0.000 1.308 225 Y HN 0.633 nan 8.280 nan 0.000 0.499 226 G N 1.508 110.336 108.800 0.046 0.000 2.338 226 G HA2 0.522 4.480 3.960 -0.003 0.000 0.298 226 G HA3 0.522 4.480 3.960 -0.003 0.000 0.298 226 G C -1.000 173.630 174.900 -0.451 0.000 1.140 226 G CA -0.383 44.584 45.100 -0.221 0.000 0.860 226 G HN 0.303 nan 8.290 nan 0.000 0.470 227 I N 2.357 122.414 120.570 -0.855 0.000 2.315 227 I HA 0.315 4.483 4.170 -0.003 0.000 0.291 227 I C -0.787 174.710 176.117 -1.033 0.000 1.006 227 I CA -1.318 59.357 61.300 -1.041 0.000 1.265 227 I CB 0.442 37.257 38.000 -1.975 0.000 1.387 227 I HN 0.336 nan 8.210 nan 0.000 0.475 228 Y N 3.120 122.923 120.300 -0.830 0.000 2.429 228 Y HA 0.358 4.907 4.550 -0.002 0.000 0.342 228 Y C 0.962 176.597 175.900 -0.442 0.000 1.004 228 Y CA -0.852 56.818 58.100 -0.715 0.000 1.075 228 Y CB 1.544 39.332 38.460 -1.121 0.000 1.214 228 Y HN 0.434 nan 8.280 nan 0.000 0.455 229 T N 3.087 117.649 114.554 0.014 0.000 2.902 229 T HA 0.021 4.369 4.350 -0.003 0.000 0.301 229 T C 0.050 174.929 174.700 0.299 0.000 1.012 229 T CA -0.353 61.832 62.100 0.141 0.000 1.151 229 T CB 0.128 69.057 68.868 0.102 0.000 0.946 229 T HN 0.391 nan 8.240 nan 0.000 0.542 230 K N 3.609 124.236 120.400 0.378 0.000 2.292 230 K HA 0.201 4.519 4.320 -0.003 0.000 0.290 230 K C 1.008 177.828 176.600 0.368 0.000 1.083 230 K CA -0.367 56.157 56.287 0.395 0.000 0.918 230 K CB 0.177 32.817 32.500 0.234 0.000 1.089 230 K HN 0.373 nan 8.250 nan 0.000 0.473 231 V N 3.101 123.209 119.914 0.324 0.000 2.343 231 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 231 V C 2.221 178.461 176.094 0.242 0.000 1.051 231 V CA 2.408 64.900 62.300 0.319 0.000 1.036 231 V CB -0.579 31.398 31.823 0.257 0.000 0.654 231 V HN 0.997 nan 8.190 nan 0.000 0.451 232 T N -1.138 113.485 114.554 0.116 0.000 2.996 232 T HA -0.110 4.238 4.350 -0.003 0.000 0.271 232 T C 1.445 176.134 174.700 -0.018 0.000 1.126 232 T CA 1.297 63.420 62.100 0.037 0.000 1.103 232 T CB -0.357 68.483 68.868 -0.047 0.000 0.870 232 T HN 0.484 nan 8.240 nan 0.000 0.528 233 A N -0.535 122.236 122.820 -0.082 0.000 2.308 233 A HA 0.592 4.910 4.320 -0.003 0.000 0.217 233 A C 0.982 178.164 177.584 -0.671 0.000 1.216 233 A CA -0.336 51.470 52.037 -0.386 0.000 0.864 233 A CB -0.297 18.365 19.000 -0.564 0.000 0.902 233 A HN 0.531 nan 8.150 nan 0.000 0.499 234 F N -2.320 117.705 119.950 0.126 0.000 2.915 234 F HA 0.244 4.769 4.527 -0.003 0.000 0.347 234 F C 1.192 177.174 175.800 0.302 0.000 1.104 234 F CA -0.564 57.573 58.000 0.228 0.000 1.126 234 F CB 0.059 39.173 39.000 0.190 0.000 1.145 234 F HN 0.013 nan 8.300 nan 0.000 0.541 235 L N 1.095 122.503 121.223 0.308 0.000 1.980 235 L HA -0.320 4.019 4.340 -0.003 0.000 0.232 235 L C 2.391 179.403 176.870 0.237 0.000 1.092 235 L CA 1.929 56.913 54.840 0.239 0.000 0.808 235 L CB -0.886 41.260 42.059 0.144 0.000 0.908 235 L HN 0.043 nan 8.230 nan 0.000 0.442 236 K N -1.757 118.759 120.400 0.193 0.000 2.228 236 K HA -0.277 4.042 4.320 -0.003 0.000 0.205 236 K C 2.045 178.768 176.600 0.205 0.000 1.045 236 K CA 1.956 58.339 56.287 0.159 0.000 0.931 236 K CB -0.585 31.995 32.500 0.134 0.000 0.727 236 K HN 0.525 nan 8.250 nan 0.000 0.458 237 W N 1.409 122.804 121.300 0.159 0.000 2.453 237 W HA -0.006 4.653 4.660 -0.002 0.000 0.289 237 W C 1.682 178.276 176.519 0.125 0.000 1.215 237 W CA 0.661 58.115 57.345 0.181 0.000 1.297 237 W CB -0.075 29.595 29.460 0.351 0.000 1.113 237 W HN -0.118 nan 8.180 nan 0.000 0.551 238 I N 0.459 121.207 120.570 0.297 0.000 2.252 238 I HA -0.270 3.899 4.170 -0.003 0.000 0.245 238 I C 1.824 177.866 176.117 -0.125 0.000 1.102 238 I CA 1.804 63.156 61.300 0.086 0.000 1.385 238 I CB -0.531 37.609 38.000 0.234 0.000 1.064 238 I HN -0.140 nan 8.210 nan 0.000 0.414 239 D N 0.468 120.835 120.400 -0.054 0.000 2.097 239 D HA -0.194 4.444 4.640 -0.003 0.000 0.195 239 D C 2.299 178.493 176.300 -0.178 0.000 0.989 239 D CA 1.040 54.982 54.000 -0.097 0.000 0.827 239 D CB -0.091 40.692 40.800 -0.029 0.000 0.966 239 D HN 0.081 nan 8.370 nan 0.000 0.456 240 R N 0.223 120.607 120.500 -0.193 0.000 2.091 240 R HA -0.117 4.221 4.340 -0.003 0.000 0.238 240 R C 2.070 178.163 176.300 -0.345 0.000 1.136 240 R CA 1.447 57.404 56.100 -0.238 0.000 0.959 240 R CB -0.144 30.006 30.300 -0.250 0.000 0.856 240 R HN 0.062 nan 8.270 nan 0.000 0.437 241 S N 0.419 115.803 115.700 -0.528 0.000 2.382 241 S HA -0.107 4.362 4.470 -0.003 0.000 0.228 241 S C 1.730 176.061 174.600 -0.448 0.000 1.027 241 S CA 1.294 59.172 58.200 -0.537 0.000 0.991 241 S CB -0.053 62.700 63.200 -0.745 0.000 0.823 241 S HN 0.325 nan 8.310 nan 0.000 0.469 242 M N 0.611 119.870 119.600 -0.567 0.000 2.549 242 M HA 0.032 4.510 4.480 -0.003 0.000 0.260 242 M C 0.910 177.001 176.300 -0.348 0.000 1.076 242 M CA 0.868 55.625 55.300 -0.904 0.000 1.090 242 M CB 0.088 32.261 32.600 -0.711 0.000 1.418 242 M HN -0.055 nan 8.290 nan 0.000 0.486 243 K N -0.285 119.991 120.400 -0.208 0.000 2.373 243 K HA 0.251 4.569 4.320 -0.003 0.000 0.202 243 K C -0.122 176.438 176.600 -0.067 0.000 1.025 243 K CA 0.212 56.446 56.287 -0.089 0.000 1.115 243 K CB 0.037 32.485 32.500 -0.086 0.000 0.858 243 K HN 0.132 nan 8.250 nan 0.000 0.525 244 T N 1.894 116.396 114.554 -0.086 0.000 0.546 244 T HA -0.208 4.140 4.350 -0.003 0.000 0.773 244 T C -0.254 174.391 174.700 -0.091 0.000 0.992 244 T CA 0.954 63.022 62.100 -0.054 0.000 4.073 244 T CB -0.120 68.756 68.868 0.013 0.000 2.301 244 T HN 0.576 nan 8.240 nan 0.000 0.397 245 R N 0.000 120.430 120.500 -0.117 0.000 2.786 245 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 245 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 245 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535