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 1iqe_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 0.000 176.098 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 17 V N 5.515 125.395 119.914 -0.057 0.000 2.465 17 V HA 0.717 4.832 4.120 -0.007 0.000 0.279 17 V C 1.263 177.294 176.094 -0.106 0.000 1.045 17 V CA 1.173 63.398 62.300 -0.126 0.000 0.938 17 V CB 0.772 32.483 31.823 -0.187 0.000 0.986 17 V HN 1.158 nan 8.190 nan 0.000 0.467 18 G N 4.420 113.153 108.800 -0.112 0.000 2.675 18 G HA2 -0.023 3.933 3.960 -0.007 0.000 0.312 18 G HA3 -0.023 3.933 3.960 -0.007 0.000 0.312 18 G C 0.975 175.852 174.900 -0.038 0.000 1.186 18 G CA 0.180 45.238 45.100 -0.069 0.000 0.965 18 G HN 2.242 nan 8.290 nan 0.000 0.548 19 G N -0.888 107.897 108.800 -0.026 0.000 2.566 19 G HA2 0.100 4.055 3.960 -0.007 0.000 0.308 19 G HA3 0.100 4.055 3.960 -0.007 0.000 0.308 19 G C 0.003 174.896 174.900 -0.012 0.000 1.317 19 G CA 1.495 46.587 45.100 -0.013 0.000 0.930 19 G HN 1.448 nan 8.290 nan 0.000 0.547 20 Q N -0.241 119.552 119.800 -0.013 0.000 2.433 20 Q HA 0.476 4.811 4.340 -0.007 0.000 0.279 20 Q C -0.249 175.733 176.000 -0.029 0.000 1.105 20 Q CA -0.652 55.141 55.803 -0.015 0.000 0.815 20 Q CB 1.825 30.558 28.738 -0.008 0.000 1.403 20 Q HN 0.739 nan 8.270 nan 0.000 0.435 21 E N 0.484 120.667 120.200 -0.028 0.000 2.259 21 E HA 0.161 4.506 4.350 -0.007 0.000 0.281 21 E C -0.791 175.776 176.600 -0.056 0.000 1.037 21 E CA -0.306 56.070 56.400 -0.039 0.000 0.854 21 E CB 0.647 30.334 29.700 -0.021 0.000 1.051 21 E HN 0.507 nan 8.360 nan 0.000 0.409 22 c N 6.568 125.115 118.600 -0.088 0.000 2.657 22 c HA 0.121 4.686 4.570 -0.007 0.000 0.404 22 c C 0.712 174.748 174.090 -0.090 0.000 1.369 22 c CA -0.592 55.668 56.329 -0.114 0.000 1.665 22 c CB -0.888 41.517 42.510 -0.175 0.000 2.453 22 c HN 0.627 nan 8.230 nan 0.000 0.599 23 K N 1.789 122.142 120.400 -0.078 0.000 2.440 23 K HA 0.179 4.494 4.320 -0.007 0.000 0.252 23 K C 0.092 176.645 176.600 -0.077 0.000 1.044 23 K CA -0.455 55.796 56.287 -0.060 0.000 0.962 23 K CB 0.206 32.680 32.500 -0.043 0.000 1.269 23 K HN 0.565 nan 8.250 nan 0.000 0.505 24 D N -0.113 120.252 120.400 -0.059 0.000 2.412 24 D HA 0.186 4.821 4.640 -0.007 0.000 0.257 24 D C 0.929 177.177 176.300 -0.087 0.000 1.217 24 D CA 1.636 55.597 54.000 -0.064 0.000 0.897 24 D CB -0.131 40.645 40.800 -0.041 0.000 1.132 24 D HN 0.629 nan 8.370 nan 0.000 0.493 25 G N 3.704 112.430 108.800 -0.123 0.000 2.217 25 G HA2 -0.331 3.624 3.960 -0.007 0.000 0.246 25 G HA3 -0.331 3.624 3.960 -0.007 0.000 0.246 25 G C 1.091 175.842 174.900 -0.248 0.000 0.990 25 G CA 0.480 45.485 45.100 -0.159 0.000 0.627 25 G HN 0.574 nan 8.290 nan 0.000 0.522 26 E N -0.546 119.507 120.200 -0.244 0.000 2.072 26 E HA -0.042 4.304 4.350 -0.007 0.000 0.191 26 E C 1.357 177.606 176.600 -0.586 0.000 0.985 26 E CA 1.398 57.614 56.400 -0.307 0.000 0.801 26 E CB -0.094 29.493 29.700 -0.189 0.000 0.750 26 E HN 0.584 nan 8.360 nan 0.000 0.452 27 c N 2.048 120.278 118.600 -0.616 0.000 2.469 27 c HA 0.194 4.760 4.570 -0.007 0.000 0.298 27 c C -1.128 172.306 174.090 -1.094 0.000 1.436 27 c CA -1.200 54.575 56.329 -0.925 0.000 1.783 27 c CB -0.543 41.662 42.510 -0.508 0.000 2.726 27 c HN 0.334 nan 8.230 nan 0.000 0.541 28 P HA -0.210 nan 4.420 nan 0.000 0.219 28 P C 1.052 178.092 177.300 -0.432 0.000 1.153 28 P CA 2.074 64.794 63.100 -0.634 0.000 0.865 28 P CB -0.142 31.258 31.700 -0.500 0.000 0.788 29 W N -0.289 120.963 121.300 -0.080 0.000 2.525 29 W HA 0.144 4.799 4.660 -0.008 0.000 0.259 29 W C 1.066 177.582 176.519 -0.005 0.000 1.253 29 W CA -0.526 56.795 57.345 -0.040 0.000 1.262 29 W CB -1.959 27.473 29.460 -0.047 0.000 1.122 29 W HN -0.064 nan 8.180 nan 0.000 0.607 30 Q N 2.363 122.106 119.800 -0.096 0.000 2.354 30 Q HA 0.305 4.640 4.340 -0.007 0.000 0.310 30 Q C -0.510 175.530 176.000 0.067 0.000 1.104 30 Q CA 1.143 56.940 55.803 -0.009 0.000 0.968 30 Q CB 0.634 29.289 28.738 -0.138 0.000 1.251 30 Q HN 0.307 nan 8.270 nan 0.000 0.411 31 A N 3.834 126.715 122.820 0.102 0.000 2.517 31 A HA 0.628 4.943 4.320 -0.007 0.000 0.297 31 A C -2.031 175.626 177.584 0.122 0.000 1.050 31 A CA -0.683 51.426 52.037 0.119 0.000 0.694 31 A CB 1.228 20.302 19.000 0.123 0.000 1.277 31 A HN 0.630 nan 8.150 nan 0.000 0.400 32 L N 2.580 123.878 121.223 0.125 0.000 2.333 32 L HA 0.668 5.004 4.340 -0.007 0.000 0.280 32 L C -1.084 175.768 176.870 -0.029 0.000 1.004 32 L CA -0.369 54.517 54.840 0.077 0.000 0.820 32 L CB 1.401 43.545 42.059 0.141 0.000 1.247 32 L HN 0.668 nan 8.230 nan 0.000 0.416 33 L N 6.304 127.403 121.223 -0.208 0.000 2.292 33 L HA 0.519 4.854 4.340 -0.007 0.000 0.284 33 L C -0.165 176.426 176.870 -0.465 0.000 1.065 33 L CA -0.537 54.122 54.840 -0.303 0.000 0.806 33 L CB 1.117 42.782 42.059 -0.656 0.000 1.175 33 L HN 0.609 nan 8.230 nan 0.000 0.431 34 I N 0.522 121.060 120.570 -0.054 0.000 2.569 34 I HA 0.508 4.673 4.170 -0.007 0.000 0.296 34 I C -0.479 175.860 176.117 0.370 0.000 1.028 34 I CA -0.839 60.519 61.300 0.097 0.000 1.082 34 I CB 1.928 39.967 38.000 0.064 0.000 1.264 34 I HN 0.583 nan 8.210 nan 0.000 0.429 35 N N 4.552 123.512 118.700 0.435 0.000 2.458 35 N HA 0.086 4.822 4.740 -0.007 0.000 0.271 35 N C 0.885 176.514 175.510 0.197 0.000 1.210 35 N CA -0.275 52.994 53.050 0.365 0.000 0.978 35 N CB 0.822 39.463 38.487 0.256 0.000 1.206 35 N HN 0.827 nan 8.380 nan 0.000 0.536 36 E N 0.820 121.108 120.200 0.146 0.000 2.200 36 E HA -0.316 4.029 4.350 -0.007 0.000 0.211 36 E C 0.413 177.055 176.600 0.069 0.000 1.048 36 E CA 1.932 58.385 56.400 0.089 0.000 0.851 36 E CB -0.830 28.909 29.700 0.063 0.000 0.747 36 E HN 0.833 nan 8.360 nan 0.000 0.462 37 E N 0.904 121.147 120.200 0.071 0.000 2.485 37 E HA 0.010 4.355 4.350 -0.007 0.000 0.194 37 E C -0.397 176.235 176.600 0.053 0.000 1.098 37 E CA 0.072 56.504 56.400 0.052 0.000 0.878 37 E CB -0.338 29.390 29.700 0.047 0.000 0.939 37 E HN 0.223 nan 8.360 nan 0.000 0.503 38 N N 2.004 120.745 118.700 0.068 0.000 2.740 38 N HA -0.180 4.555 4.740 -0.007 0.000 0.248 38 N C -1.327 174.209 175.510 0.044 0.000 1.062 38 N CA 0.981 54.062 53.050 0.051 0.000 0.704 38 N CB -1.191 37.308 38.487 0.019 0.000 0.968 38 N HN 0.396 nan 8.380 nan 0.000 0.547 39 E N -0.531 119.723 120.200 0.091 0.000 2.179 39 E HA 0.533 4.879 4.350 -0.007 0.000 0.275 39 E C 0.729 177.400 176.600 0.119 0.000 0.945 39 E CA -0.803 55.650 56.400 0.088 0.000 0.792 39 E CB 1.173 30.939 29.700 0.109 0.000 1.125 39 E HN 0.294 nan 8.360 nan 0.000 0.397 40 G N 2.314 111.133 108.800 0.030 0.000 2.372 40 G HA2 0.238 4.194 3.960 -0.007 0.000 0.286 40 G HA3 0.238 4.194 3.960 -0.007 0.000 0.286 40 G C 0.069 175.024 174.900 0.092 0.000 1.153 40 G CA -0.218 44.871 45.100 -0.019 0.000 0.985 40 G HN 0.591 nan 8.290 nan 0.000 0.429 41 F N 0.410 120.390 119.950 0.049 0.000 2.637 41 F HA 0.523 5.047 4.527 -0.006 0.000 0.284 41 F C 0.614 176.452 175.800 0.064 0.000 1.105 41 F CA -1.221 56.808 58.000 0.049 0.000 1.356 41 F CB 0.170 39.186 39.000 0.027 0.000 1.096 41 F HN 0.383 nan 8.300 nan 0.000 0.616 42 c N 0.895 119.250 118.600 -0.409 0.000 3.080 42 c HA 0.839 5.404 4.570 -0.007 0.000 0.307 42 c C 0.867 174.872 174.090 -0.140 0.000 1.311 42 c CA -0.411 55.826 56.329 -0.153 0.000 1.533 42 c CB 1.114 43.558 42.510 -0.111 0.000 1.970 42 c HN 0.690 nan 8.230 nan 0.000 0.467 43 G N -0.104 108.695 108.800 -0.001 0.000 2.568 43 G HA2 0.789 4.745 3.960 -0.007 0.000 0.293 43 G HA3 0.789 4.745 3.960 -0.007 0.000 0.293 43 G C -0.333 174.592 174.900 0.041 0.000 1.347 43 G CA 0.131 45.256 45.100 0.042 0.000 1.039 43 G HN 1.375 nan 8.290 nan 0.000 0.523 44 G N -2.492 106.360 108.800 0.086 0.000 2.466 44 G HA2 0.530 4.485 3.960 -0.007 0.000 0.291 44 G HA3 0.530 4.485 3.960 -0.007 0.000 0.291 44 G C -1.340 173.649 174.900 0.147 0.000 1.460 44 G CA -0.386 44.779 45.100 0.109 0.000 0.791 44 G HN 0.712 nan 8.290 nan 0.000 0.505 45 T N 0.849 115.504 114.554 0.168 0.000 2.848 45 T HA 0.521 4.867 4.350 -0.007 0.000 0.285 45 T C 0.071 174.891 174.700 0.201 0.000 0.995 45 T CA -0.291 61.930 62.100 0.201 0.000 0.970 45 T CB 1.489 70.473 68.868 0.193 0.000 0.976 45 T HN 0.458 nan 8.240 nan 0.000 0.441 46 I N 3.832 124.536 120.570 0.223 0.000 2.396 46 I HA 0.156 4.322 4.170 -0.007 0.000 0.289 46 I C 0.948 177.189 176.117 0.206 0.000 1.056 46 I CA -0.097 61.333 61.300 0.216 0.000 1.365 46 I CB 0.748 38.882 38.000 0.224 0.000 1.407 46 I HN 0.590 nan 8.210 nan 0.000 0.509 47 L N 4.803 126.159 121.223 0.221 0.000 2.269 47 L HA 0.098 4.433 4.340 -0.007 0.000 0.200 47 L C 1.158 178.161 176.870 0.223 0.000 1.069 47 L CA 0.460 55.419 54.840 0.198 0.000 0.804 47 L CB -0.197 41.984 42.059 0.203 0.000 0.987 47 L HN 0.752 nan 8.230 nan 0.000 0.468 48 S N -2.125 113.766 115.700 0.318 0.000 3.952 48 S HA 0.236 4.702 4.470 -0.007 0.000 0.293 48 S C 0.733 175.615 174.600 0.471 0.000 1.090 48 S CA -0.699 57.737 58.200 0.394 0.000 1.264 48 S CB 1.435 64.873 63.200 0.396 0.000 1.393 48 S HN 0.016 nan 8.310 nan 0.000 0.757 49 E N 0.316 120.762 120.200 0.411 0.000 2.086 49 E HA 0.218 4.564 4.350 -0.007 0.000 0.190 49 E C 0.214 176.768 176.600 -0.076 0.000 0.975 49 E CA 0.940 57.384 56.400 0.073 0.000 0.813 49 E CB -0.097 29.598 29.700 -0.009 0.000 0.768 49 E HN 0.632 nan 8.360 nan 0.000 0.457 50 F N -0.773 119.045 119.950 -0.220 0.000 2.791 50 F HA 0.301 4.824 4.527 -0.008 0.000 0.308 50 F C -0.659 174.763 175.800 -0.630 0.000 1.138 50 F CA -0.825 56.925 58.000 -0.417 0.000 1.294 50 F CB 0.561 39.256 39.000 -0.508 0.000 0.975 50 F HN -0.143 nan 8.300 nan 0.000 0.512 51 Y N 1.806 122.229 120.300 0.205 0.000 2.329 51 Y HA 0.495 5.040 4.550 -0.008 0.000 0.328 51 Y C -0.415 175.561 175.900 0.127 0.000 0.992 51 Y CA -1.826 56.358 58.100 0.140 0.000 1.151 51 Y CB 1.409 39.938 38.460 0.117 0.000 1.150 51 Y HN -0.081 nan 8.280 nan 0.000 0.450 52 I N 4.905 125.647 120.570 0.286 0.000 2.404 52 I HA 0.297 4.463 4.170 -0.007 0.000 0.293 52 I C -0.653 175.599 176.117 0.225 0.000 0.992 52 I CA -1.012 60.420 61.300 0.221 0.000 1.149 52 I CB 1.706 39.810 38.000 0.174 0.000 1.315 52 I HN 0.434 nan 8.210 nan 0.000 0.446 53 L N 5.976 127.320 121.223 0.201 0.000 2.289 53 L HA 0.656 4.992 4.340 -0.007 0.000 0.285 53 L C -0.017 176.947 176.870 0.155 0.000 1.049 53 L CA 0.736 55.689 54.840 0.189 0.000 0.804 53 L CB 1.436 43.609 42.059 0.189 0.000 1.195 53 L HN 0.766 nan 8.230 nan 0.000 0.428 54 T N 3.069 117.699 114.554 0.126 0.000 2.787 54 T HA 0.784 5.130 4.350 -0.007 0.000 0.297 54 T C -0.797 173.895 174.700 -0.014 0.000 1.221 54 T CA -0.045 62.094 62.100 0.064 0.000 1.006 54 T CB 1.193 70.094 68.868 0.056 0.000 1.328 54 T HN 0.917 nan 8.240 nan 0.000 0.509 55 A N 0.587 123.337 122.820 -0.117 0.000 2.386 55 A HA 0.663 4.978 4.320 -0.007 0.000 0.246 55 A C 1.493 178.859 177.584 -0.363 0.000 1.089 55 A CA 0.478 52.329 52.037 -0.310 0.000 0.790 55 A CB -0.308 18.288 19.000 -0.674 0.000 1.042 55 A HN 1.178 nan 8.150 nan 0.000 0.497 56 A N -0.456 122.070 122.820 -0.491 0.000 2.030 56 A HA 0.019 4.334 4.320 -0.007 0.000 0.215 56 A C 1.705 178.935 177.584 -0.591 0.000 1.164 56 A CA 1.258 52.947 52.037 -0.581 0.000 0.697 56 A CB -0.845 17.634 19.000 -0.869 0.000 0.827 56 A HN 1.028 nan 8.150 nan 0.000 0.457 57 H N -2.554 116.291 119.070 -0.376 0.000 2.470 57 H HA -0.034 4.517 4.556 -0.008 0.000 0.289 57 H C 1.684 177.135 175.328 0.205 0.000 1.033 57 H CA 1.172 57.225 56.048 0.008 0.000 1.331 57 H CB -0.556 29.285 29.762 0.131 0.000 1.414 57 H HN 0.353 nan 8.280 nan 0.000 0.545 58 c N 1.479 120.119 118.600 0.067 0.000 2.443 58 c HA 0.022 4.587 4.570 -0.007 0.000 0.290 58 c C 2.280 176.388 174.090 0.031 0.000 1.476 58 c CA 0.344 56.783 56.329 0.184 0.000 1.772 58 c CB -1.298 41.247 42.510 0.058 0.000 1.714 58 c HN 0.515 nan 8.230 nan 0.000 0.562 59 L N -1.111 120.092 121.223 -0.032 0.000 2.653 59 L HA 0.103 4.439 4.340 -0.007 0.000 0.232 59 L C -0.038 176.630 176.870 -0.337 0.000 1.169 59 L CA 0.431 55.162 54.840 -0.182 0.000 0.951 59 L CB -0.317 41.625 42.059 -0.196 0.000 1.181 59 L HN 0.386 nan 8.230 nan 0.000 0.460 60 Y N 0.103 120.390 120.300 -0.022 0.000 2.557 60 Y HA 0.480 5.026 4.550 -0.006 0.000 0.352 60 Y C 1.214 177.066 175.900 -0.080 0.000 0.918 60 Y CA -0.944 57.152 58.100 -0.007 0.000 1.232 60 Y CB -0.016 38.474 38.460 0.050 0.000 1.235 60 Y HN 0.121 nan 8.280 nan 0.000 0.596 61 A N 0.665 123.262 122.820 -0.372 0.000 2.741 61 A HA -0.212 4.104 4.320 -0.007 0.000 0.261 61 A C 1.303 178.853 177.584 -0.058 0.000 1.560 61 A CA 1.085 52.942 52.037 -0.301 0.000 1.543 61 A CB 0.413 19.113 19.000 -0.500 0.000 1.165 61 A HN 0.759 nan 8.150 nan 0.000 0.548 62 K N -0.409 120.000 120.400 0.015 0.000 2.214 62 K HA 0.117 4.432 4.320 -0.007 0.000 0.201 62 K C 1.022 177.701 176.600 0.133 0.000 1.049 62 K CA 1.015 57.338 56.287 0.060 0.000 0.978 62 K CB 0.298 32.819 32.500 0.035 0.000 0.842 62 K HN 0.639 nan 8.250 nan 0.000 0.474 63 R N 0.713 121.320 120.500 0.178 0.000 2.533 63 R HA 0.270 4.606 4.340 -0.007 0.000 0.288 63 R C -1.829 174.662 176.300 0.318 0.000 1.039 63 R CA -0.587 55.622 56.100 0.180 0.000 0.909 63 R CB 1.074 31.421 30.300 0.078 0.000 1.195 63 R HN -0.023 nan 8.270 nan 0.000 0.438 64 F N 1.259 121.283 119.950 0.123 0.000 2.626 64 F HA 0.656 5.178 4.527 -0.008 0.000 0.311 64 F C -1.392 174.475 175.800 0.112 0.000 1.088 64 F CA -1.140 56.967 58.000 0.179 0.000 0.949 64 F CB 1.244 40.457 39.000 0.355 0.000 1.322 64 F HN 0.155 nan 8.300 nan 0.000 0.461 65 K N 1.206 121.708 120.400 0.169 0.000 2.316 65 K HA 0.781 5.097 4.320 -0.007 0.000 0.234 65 K C -1.298 175.402 176.600 0.168 0.000 1.054 65 K CA -0.991 55.328 56.287 0.053 0.000 0.879 65 K CB 2.546 35.073 32.500 0.046 0.000 1.252 65 K HN 0.813 nan 8.250 nan 0.000 0.471 66 V N -0.315 119.673 119.914 0.125 0.000 2.588 66 V HA 0.551 4.667 4.120 -0.007 0.000 0.304 66 V C -0.587 175.582 176.094 0.126 0.000 1.042 66 V CA -0.813 61.570 62.300 0.139 0.000 0.877 66 V CB 1.849 33.762 31.823 0.151 0.000 0.996 66 V HN 0.734 nan 8.190 nan 0.000 0.425 67 R N 3.804 124.362 120.500 0.097 0.000 2.643 67 R HA 0.900 5.236 4.340 -0.007 0.000 0.272 67 R C -1.029 175.342 176.300 0.119 0.000 0.995 67 R CA -0.182 55.973 56.100 0.093 0.000 1.032 67 R CB 2.026 32.349 30.300 0.039 0.000 1.126 67 R HN 1.115 nan 8.270 nan 0.000 0.505 68 V N -1.015 118.973 119.914 0.123 0.000 3.049 68 V HA 0.676 4.792 4.120 -0.007 0.000 0.309 68 V C 0.241 176.387 176.094 0.087 0.000 1.148 68 V CA -0.216 62.153 62.300 0.116 0.000 0.990 68 V CB 1.525 33.428 31.823 0.133 0.000 1.039 68 V HN 0.981 nan 8.190 nan 0.000 0.430 69 G N 1.377 110.219 108.800 0.069 0.000 2.295 69 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.287 69 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.287 69 G C -0.376 174.556 174.900 0.052 0.000 1.055 69 G CA 0.773 45.899 45.100 0.043 0.000 0.922 69 G HN 1.413 nan 8.290 nan 0.000 0.503 70 D N -1.222 119.238 120.400 0.100 0.000 2.502 70 D HA 0.564 5.200 4.640 -0.007 0.000 0.249 70 D C 1.261 177.731 176.300 0.285 0.000 1.092 70 D CA -0.984 53.090 54.000 0.122 0.000 0.839 70 D CB 0.660 41.496 40.800 0.059 0.000 1.264 70 D HN 0.157 nan 8.370 nan 0.000 0.511 71 R N 2.528 123.156 120.500 0.213 0.000 2.476 71 R HA 0.238 4.574 4.340 -0.007 0.000 0.276 71 R C 0.084 176.561 176.300 0.296 0.000 0.941 71 R CA -0.356 55.905 56.100 0.268 0.000 1.088 71 R CB 0.497 30.849 30.300 0.085 0.000 1.216 71 R HN 0.227 nan 8.270 nan 0.000 0.533 72 N N 0.586 119.378 118.700 0.153 0.000 2.500 72 N HA 0.052 4.787 4.740 -0.007 0.000 0.291 72 N C -0.175 175.284 175.510 -0.085 0.000 1.092 72 N CA -0.057 53.028 53.050 0.058 0.000 0.890 72 N CB 1.949 40.458 38.487 0.036 0.000 1.466 72 N HN -0.137 nan 8.380 nan 0.000 0.507 73 T N 1.153 115.596 114.554 -0.185 0.000 3.227 73 T HA 0.089 4.434 4.350 -0.007 0.000 0.257 73 T C 0.720 175.346 174.700 -0.123 0.000 1.162 73 T CA 0.786 62.736 62.100 -0.252 0.000 1.051 73 T CB 0.299 68.975 68.868 -0.320 0.000 0.953 73 T HN 0.603 nan 8.240 nan 0.000 0.535 74 E N 0.288 120.445 120.200 -0.071 0.000 2.940 74 E HA 0.106 4.452 4.350 -0.007 0.000 0.203 74 E C -0.045 176.536 176.600 -0.031 0.000 0.995 74 E CA -0.241 56.133 56.400 -0.043 0.000 1.396 74 E CB 0.172 29.857 29.700 -0.025 0.000 1.310 74 E HN 0.260 nan 8.360 nan 0.000 0.613 75 Q N 2.033 121.820 119.800 -0.022 0.000 2.293 75 Q HA 0.115 4.450 4.340 -0.007 0.000 0.263 75 Q C -0.543 175.447 176.000 -0.017 0.000 1.002 75 Q CA 0.075 55.870 55.803 -0.014 0.000 0.910 75 Q CB 0.891 29.627 28.738 -0.004 0.000 1.185 75 Q HN -0.010 nan 8.270 nan 0.000 0.401 76 E N 3.100 123.290 120.200 -0.017 0.000 1.802 76 E HA -0.067 4.278 4.350 -0.007 0.000 0.265 76 E C -0.275 176.318 176.600 -0.012 0.000 1.168 76 E CA -0.035 56.354 56.400 -0.018 0.000 1.033 76 E CB -0.167 29.521 29.700 -0.019 0.000 1.095 76 E HN 0.558 nan 8.360 nan 0.000 0.436 77 E N 3.211 123.407 120.200 -0.008 0.000 2.385 77 E HA -0.004 4.342 4.350 -0.007 0.000 0.201 77 E C 1.130 177.727 176.600 -0.006 0.000 1.250 77 E CA 0.342 56.739 56.400 -0.004 0.000 1.104 77 E CB -0.617 29.084 29.700 0.002 0.000 1.174 77 E HN 0.676 nan 8.360 nan 0.000 0.461 78 G N 1.269 110.064 108.800 -0.009 0.000 3.327 78 G HA2 -0.449 3.507 3.960 -0.007 0.000 0.227 78 G HA3 -0.449 3.507 3.960 -0.007 0.000 0.227 78 G C 1.073 175.967 174.900 -0.010 0.000 1.287 78 G CA 0.251 45.345 45.100 -0.011 0.000 0.953 78 G HN 0.664 nan 8.290 nan 0.000 0.549 79 G N 1.017 109.814 108.800 -0.005 0.000 3.234 79 G HA2 0.444 4.400 3.960 -0.007 0.000 0.221 79 G HA3 0.444 4.400 3.960 -0.007 0.000 0.221 79 G C 0.479 175.382 174.900 0.005 0.000 1.229 79 G CA 0.993 46.092 45.100 -0.001 0.000 0.909 79 G HN 0.617 nan 8.290 nan 0.000 0.510 80 E N -0.427 119.773 120.200 -0.001 0.000 2.322 80 E HA 0.716 5.061 4.350 -0.007 0.000 0.257 80 E C 0.143 176.739 176.600 -0.006 0.000 1.155 80 E CA 0.221 56.623 56.400 0.003 0.000 0.936 80 E CB 1.341 31.035 29.700 -0.010 0.000 1.130 80 E HN 0.252 nan 8.360 nan 0.000 0.465 81 A N 0.097 122.916 122.820 -0.002 0.000 2.572 81 A HA 0.439 4.754 4.320 -0.007 0.000 0.303 81 A C -1.619 175.942 177.584 -0.038 0.000 1.059 81 A CA -0.722 51.291 52.037 -0.041 0.000 0.788 81 A CB 0.742 19.725 19.000 -0.027 0.000 1.282 81 A HN 0.256 nan 8.150 nan 0.000 0.397 82 V N 3.767 123.598 119.914 -0.138 0.000 2.547 82 V HA 0.605 4.720 4.120 -0.007 0.000 0.299 82 V C -0.305 175.616 176.094 -0.288 0.000 1.040 82 V CA -0.484 61.751 62.300 -0.108 0.000 0.913 82 V CB 1.674 33.454 31.823 -0.071 0.000 0.992 82 V HN 0.897 nan 8.190 nan 0.000 0.449 83 H N 2.306 121.353 119.070 -0.038 0.000 2.637 83 H HA 0.489 5.041 4.556 -0.008 0.000 0.363 83 H C -0.728 174.566 175.328 -0.057 0.000 1.131 83 H CA -0.600 55.414 56.048 -0.057 0.000 1.183 83 H CB 2.511 32.234 29.762 -0.064 0.000 1.637 83 H HN 0.670 nan 8.280 nan 0.000 0.531 84 E N 1.230 121.450 120.200 0.033 0.000 2.318 84 E HA 0.294 4.639 4.350 -0.007 0.000 0.265 84 E C -0.442 176.129 176.600 -0.048 0.000 1.069 84 E CA -0.847 55.535 56.400 -0.031 0.000 0.893 84 E CB 1.826 31.498 29.700 -0.047 0.000 1.076 84 E HN 0.163 nan 8.360 nan 0.000 0.414 85 V N 2.671 122.505 119.914 -0.134 0.000 2.432 85 V HA 0.008 4.124 4.120 -0.007 0.000 0.275 85 V C 1.072 177.107 176.094 -0.097 0.000 1.043 85 V CA -0.017 62.195 62.300 -0.147 0.000 0.925 85 V CB 1.224 32.848 31.823 -0.331 0.000 0.985 85 V HN 0.772 nan 8.190 nan 0.000 0.466 86 E N 3.328 123.500 120.200 -0.047 0.000 2.276 86 E HA 0.109 4.454 4.350 -0.007 0.000 0.193 86 E C -0.068 176.521 176.600 -0.018 0.000 0.983 86 E CA 0.686 57.070 56.400 -0.027 0.000 0.861 86 E CB 1.257 30.955 29.700 -0.005 0.000 0.817 86 E HN 0.470 nan 8.360 nan 0.000 0.485 87 V N 0.169 120.079 119.914 -0.006 0.000 3.098 87 V HA 0.342 4.457 4.120 -0.007 0.000 0.294 87 V C -1.772 174.349 176.094 0.045 0.000 1.351 87 V CA -0.770 61.540 62.300 0.016 0.000 0.999 87 V CB 2.104 33.945 31.823 0.030 0.000 1.104 87 V HN -0.140 nan 8.190 nan 0.000 0.438 88 V N 7.127 127.075 119.914 0.056 0.000 2.444 88 V HA 0.634 4.750 4.120 -0.007 0.000 0.294 88 V C -0.515 175.639 176.094 0.100 0.000 1.022 88 V CA -0.378 61.981 62.300 0.097 0.000 0.850 88 V CB 1.628 33.517 31.823 0.111 0.000 0.992 88 V HN 0.712 nan 8.190 nan 0.000 0.426 89 I N 7.112 127.760 120.570 0.131 0.000 2.361 89 I HA 0.448 4.614 4.170 -0.007 0.000 0.282 89 I C 0.107 176.372 176.117 0.245 0.000 1.075 89 I CA -0.310 61.080 61.300 0.150 0.000 1.205 89 I CB 0.802 38.851 38.000 0.082 0.000 1.406 89 I HN 0.506 nan 8.210 nan 0.000 0.481 90 K N 4.632 125.141 120.400 0.181 0.000 2.156 90 K HA 0.240 4.556 4.320 -0.007 0.000 0.271 90 K C -0.015 176.690 176.600 0.174 0.000 0.995 90 K CA -0.671 55.697 56.287 0.135 0.000 0.890 90 K CB 0.905 33.430 32.500 0.042 0.000 1.073 90 K HN 0.418 nan 8.250 nan 0.000 0.454 91 H N 3.655 122.707 119.070 -0.029 0.000 3.026 91 H HA -0.003 4.548 4.556 -0.008 0.000 0.289 91 H C 0.259 175.585 175.328 -0.004 0.000 1.022 91 H CA 0.568 56.533 56.048 -0.138 0.000 1.477 91 H CB 0.636 30.088 29.762 -0.518 0.000 1.510 91 H HN 0.698 nan 8.280 nan 0.000 0.535 92 N N 3.892 122.686 118.700 0.156 0.000 2.061 92 N HA -0.150 4.586 4.740 -0.007 0.000 0.193 92 N C 1.294 176.857 175.510 0.089 0.000 1.030 92 N CA 1.021 54.150 53.050 0.132 0.000 0.856 92 N CB 0.015 38.538 38.487 0.061 0.000 1.023 92 N HN 0.473 nan 8.380 nan 0.000 0.424 93 R N 0.081 120.587 120.500 0.010 0.000 2.386 93 R HA 0.045 4.380 4.340 -0.007 0.000 0.216 93 R C -0.354 175.718 176.300 -0.379 0.000 1.119 93 R CA -0.104 55.685 56.100 -0.518 0.000 1.158 93 R CB -1.015 28.337 30.300 -1.581 0.000 1.057 93 R HN 0.225 nan 8.270 nan 0.000 0.489 94 F N 0.661 120.518 119.950 -0.155 0.000 2.377 94 F HA 0.285 4.811 4.527 -0.002 0.000 0.328 94 F C 0.070 175.817 175.800 -0.088 0.000 1.094 94 F CA -0.098 57.865 58.000 -0.062 0.000 1.093 94 F CB 1.313 40.313 39.000 0.001 0.000 1.214 94 F HN -0.016 nan 8.300 nan 0.000 0.518 95 T N 2.290 116.025 114.554 -1.365 0.000 3.128 95 T HA 0.213 4.558 4.350 -0.007 0.000 0.363 95 T C -0.356 173.468 174.700 -1.461 0.000 1.610 95 T CA -1.045 60.380 62.100 -1.124 0.000 1.126 95 T CB 1.399 69.969 68.868 -0.498 0.000 1.416 95 T HN 0.605 nan 8.240 nan 0.000 0.480 96 K N 1.060 120.761 120.400 -1.165 0.000 2.366 96 K HA 0.024 4.340 4.320 -0.007 0.000 0.198 96 K C 1.202 177.490 176.600 -0.521 0.000 1.044 96 K CA 0.674 56.321 56.287 -1.068 0.000 0.973 96 K CB -0.084 31.989 32.500 -0.711 0.000 0.767 96 K HN 0.670 nan 8.250 nan 0.000 0.475 97 E N 1.358 121.320 120.200 -0.397 0.000 2.085 97 E HA -0.146 4.199 4.350 -0.007 0.000 0.194 97 E C 1.774 178.284 176.600 -0.150 0.000 0.994 97 E CA 2.272 58.550 56.400 -0.204 0.000 0.801 97 E CB -0.219 29.379 29.700 -0.169 0.000 0.743 97 E HN 0.668 nan 8.360 nan 0.000 0.453 98 T N -4.706 109.722 114.554 -0.210 0.000 2.964 98 T HA 0.037 4.382 4.350 -0.007 0.000 0.249 98 T C 0.651 175.286 174.700 -0.108 0.000 1.000 98 T CA 0.032 62.061 62.100 -0.119 0.000 0.992 98 T CB -0.057 68.775 68.868 -0.061 0.000 1.087 98 T HN 0.110 nan 8.240 nan 0.000 0.489 99 Y N 1.076 121.139 120.300 -0.396 0.000 4.569 99 Y HA -0.139 4.406 4.550 -0.009 0.000 0.237 99 Y C 0.064 175.939 175.900 -0.040 0.000 1.090 99 Y CA 0.399 58.316 58.100 -0.305 0.000 2.052 99 Y CB -1.937 36.160 38.460 -0.604 0.000 1.621 99 Y HN 0.357 nan 8.280 nan 0.000 0.682 100 D N 0.133 120.585 120.400 0.086 0.000 2.304 100 D HA 0.350 4.985 4.640 -0.007 0.000 0.250 100 D C 0.247 176.833 176.300 0.478 0.000 1.107 100 D CA 0.282 54.410 54.000 0.214 0.000 0.885 100 D CB 0.168 41.144 40.800 0.292 0.000 1.192 100 D HN 0.097 nan 8.370 nan 0.000 0.436 101 F N 0.703 120.705 119.950 0.086 0.000 3.028 101 F HA -0.216 4.307 4.527 -0.008 0.000 0.306 101 F C 0.344 176.056 175.800 -0.147 0.000 0.896 101 F CA -0.140 57.743 58.000 -0.196 0.000 1.184 101 F CB -1.700 37.040 39.000 -0.433 0.000 1.213 101 F HN 0.311 nan 8.300 nan 0.000 0.629 102 D N 2.459 122.926 120.400 0.111 0.000 2.508 102 D HA 0.499 5.134 4.640 -0.007 0.000 0.224 102 D C -0.053 176.128 176.300 -0.198 0.000 1.171 102 D CA 0.382 54.392 54.000 0.018 0.000 1.006 102 D CB 0.149 41.117 40.800 0.280 0.000 1.073 102 D HN 0.457 nan 8.370 nan 0.000 0.513 103 I N 1.302 121.659 120.570 -0.355 0.000 2.710 103 I HA 0.606 4.772 4.170 -0.007 0.000 0.290 103 I C -2.037 173.955 176.117 -0.208 0.000 1.318 103 I CA -0.550 60.556 61.300 -0.324 0.000 1.045 103 I CB 1.562 39.200 38.000 -0.604 0.000 1.307 103 I HN 0.304 nan 8.210 nan 0.000 0.424 104 A N 6.546 129.366 122.820 -0.000 0.000 2.488 104 A HA 0.757 5.072 4.320 -0.007 0.000 0.298 104 A C -1.909 175.832 177.584 0.262 0.000 1.044 104 A CA -0.469 51.668 52.037 0.167 0.000 0.693 104 A CB 2.016 21.049 19.000 0.055 0.000 1.272 104 A HN 0.409 nan 8.150 nan 0.000 0.402 105 V N 3.125 123.234 119.914 0.326 0.000 2.398 105 V HA 0.463 4.578 4.120 -0.007 0.000 0.286 105 V C -0.419 175.810 176.094 0.226 0.000 1.026 105 V CA -0.257 62.180 62.300 0.228 0.000 0.868 105 V CB 1.271 33.134 31.823 0.067 0.000 0.982 105 V HN 0.739 nan 8.190 nan 0.000 0.443 106 L N 5.548 126.927 121.223 0.261 0.000 2.307 106 L HA 0.652 4.988 4.340 -0.007 0.000 0.284 106 L C 0.044 177.072 176.870 0.263 0.000 1.023 106 L CA -0.547 54.435 54.840 0.237 0.000 0.810 106 L CB 1.663 43.853 42.059 0.218 0.000 1.231 106 L HN 0.561 nan 8.230 nan 0.000 0.423 107 R N 3.799 124.396 120.500 0.161 0.000 2.265 107 R HA 0.549 4.884 4.340 -0.007 0.000 0.328 107 R C -1.073 175.201 176.300 -0.044 0.000 0.969 107 R CA -0.566 55.511 56.100 -0.039 0.000 0.832 107 R CB 0.779 31.080 30.300 0.001 0.000 1.139 107 R HN 0.594 nan 8.270 nan 0.000 0.457 108 L N 4.736 125.923 121.223 -0.059 0.000 2.397 108 L HA 0.138 4.473 4.340 -0.007 0.000 0.271 108 L C 1.541 178.433 176.870 0.037 0.000 1.148 108 L CA -0.469 54.360 54.840 -0.018 0.000 0.825 108 L CB 0.823 42.829 42.059 -0.088 0.000 1.117 108 L HN 0.635 nan 8.230 nan 0.000 0.456 109 K N 0.991 121.406 120.400 0.025 0.000 2.097 109 K HA -0.068 4.247 4.320 -0.007 0.000 0.206 109 K C 0.713 177.339 176.600 0.043 0.000 1.049 109 K CA 1.089 57.397 56.287 0.034 0.000 0.933 109 K CB -0.047 32.455 32.500 0.004 0.000 0.717 109 K HN 0.857 nan 8.250 nan 0.000 0.442 110 T N -0.808 113.753 114.554 0.012 0.000 2.876 110 T HA 0.438 4.784 4.350 -0.007 0.000 0.289 110 T C -2.997 171.547 174.700 -0.260 0.000 1.014 110 T CA -2.453 59.605 62.100 -0.070 0.000 0.986 110 T CB 2.464 71.316 68.868 -0.027 0.000 1.021 110 T HN -0.252 nan 8.240 nan 0.000 0.458 111 P HA 0.181 nan 4.420 nan 0.000 0.263 111 P C -0.129 176.821 177.300 -0.582 0.000 1.195 111 P CA -0.193 62.256 63.100 -1.085 0.000 0.762 111 P CB 0.093 31.148 31.700 -1.076 0.000 0.799 112 I N 2.897 123.042 120.570 -0.710 0.000 2.587 112 I HA -0.000 4.165 4.170 -0.007 0.000 0.284 112 I C 1.149 176.885 176.117 -0.636 0.000 1.134 112 I CA 0.388 61.319 61.300 -0.615 0.000 1.410 112 I CB 0.121 37.814 38.000 -0.511 0.000 1.392 112 I HN 0.342 nan 8.210 nan 0.000 0.545 113 T N 4.684 119.029 114.554 -0.349 0.000 2.743 113 T HA 0.420 4.765 4.350 -0.007 0.000 0.293 113 T C -0.217 174.320 174.700 -0.271 0.000 0.945 113 T CA -0.657 61.217 62.100 -0.377 0.000 1.030 113 T CB 0.300 69.067 68.868 -0.168 0.000 0.912 113 T HN 0.123 nan 8.240 nan 0.000 0.483 114 F N 3.542 123.485 119.950 -0.012 0.000 2.459 114 F HA 0.595 5.117 4.527 -0.008 0.000 0.346 114 F C 1.378 177.175 175.800 -0.004 0.000 1.128 114 F CA -0.712 57.286 58.000 -0.004 0.000 1.268 114 F CB 0.572 39.575 39.000 0.005 0.000 1.161 114 F HN 0.887 nan 8.300 nan 0.000 0.583 115 R N 1.044 121.662 120.500 0.197 0.000 3.217 115 R HA 0.606 4.941 4.340 -0.007 0.000 0.261 115 R C -1.312 175.021 176.300 0.055 0.000 1.028 115 R CA -1.184 54.972 56.100 0.094 0.000 0.895 115 R CB 0.626 30.959 30.300 0.055 0.000 1.487 115 R HN 0.409 nan 8.270 nan 0.000 0.419 116 M N 1.859 121.472 119.600 0.022 0.000 2.228 116 M HA 0.226 4.702 4.480 -0.007 0.000 0.351 116 M C -0.553 175.735 176.300 -0.021 0.000 1.233 116 M CA 0.986 56.281 55.300 -0.008 0.000 1.129 116 M CB -0.335 32.257 32.600 -0.013 0.000 1.604 116 M HN 0.774 nan 8.290 nan 0.000 0.457 117 N N 1.128 119.791 118.700 -0.062 0.000 2.828 117 N HA -0.135 4.600 4.740 -0.007 0.000 0.248 117 N C -1.394 174.075 175.510 -0.068 0.000 1.044 117 N CA 1.129 54.123 53.050 -0.092 0.000 0.851 117 N CB -1.110 37.341 38.487 -0.060 0.000 1.136 117 N HN 0.461 nan 8.380 nan 0.000 0.572 118 V N -1.238 118.664 119.914 -0.021 0.000 2.658 118 V HA 0.793 4.909 4.120 -0.007 0.000 0.259 118 V C -0.054 176.113 176.094 0.123 0.000 0.933 118 V CA -0.142 62.194 62.300 0.059 0.000 0.871 118 V CB 1.122 33.019 31.823 0.122 0.000 1.062 118 V HN 0.297 nan 8.190 nan 0.000 0.479 119 A N 5.418 128.231 122.820 -0.012 0.000 2.443 119 A HA 1.153 5.469 4.320 -0.007 0.000 0.278 119 A C -3.031 174.474 177.584 -0.131 0.000 1.252 119 A CA -1.777 50.151 52.037 -0.182 0.000 0.816 119 A CB 2.447 21.363 19.000 -0.140 0.000 1.369 119 A HN 0.444 nan 8.150 nan 0.000 0.446 120 P HA 0.631 nan 4.420 nan 0.000 0.290 120 P C -1.110 176.258 177.300 0.114 0.000 1.302 120 P CA -0.437 62.645 63.100 -0.030 0.000 0.893 120 P CB 2.128 33.721 31.700 -0.178 0.000 1.272 121 A N 0.236 123.100 122.820 0.074 0.000 2.324 121 A HA 0.518 4.834 4.320 -0.007 0.000 0.330 121 A C 0.070 177.568 177.584 -0.142 0.000 1.165 121 A CA -0.459 51.478 52.037 -0.167 0.000 0.813 121 A CB 0.022 18.825 19.000 -0.329 0.000 1.197 121 A HN 0.591 nan 8.150 nan 0.000 0.484 122 C N 1.910 121.050 119.300 -0.267 0.000 2.644 122 C HA 0.409 4.865 4.460 -0.007 0.000 0.417 122 C C 0.648 175.681 174.990 0.072 0.000 1.304 122 C CA -0.078 58.849 59.018 -0.152 0.000 2.035 122 C CB -0.527 26.973 27.740 -0.399 0.000 2.673 122 C HN 0.769 nan 8.230 nan 0.000 0.602 123 L N 2.371 123.687 121.223 0.156 0.000 2.365 123 L HA 0.518 4.853 4.340 -0.007 0.000 0.267 123 L C 0.268 177.319 176.870 0.301 0.000 1.033 123 L CA 0.209 55.176 54.840 0.213 0.000 0.802 123 L CB 0.750 42.895 42.059 0.145 0.000 1.267 123 L HN 0.662 nan 8.230 nan 0.000 0.457 124 E N 1.528 121.843 120.200 0.192 0.000 2.179 124 E HA 0.206 4.552 4.350 -0.007 0.000 0.275 124 E C 0.490 177.174 176.600 0.139 0.000 0.945 124 E CA -0.494 55.983 56.400 0.129 0.000 0.792 124 E CB 1.518 31.260 29.700 0.070 0.000 1.125 124 E HN 0.537 nan 8.360 nan 0.000 0.397 125 R N 3.247 123.798 120.500 0.085 0.000 2.122 125 R HA -0.230 4.105 4.340 -0.007 0.000 0.236 125 R C 0.925 177.231 176.300 0.010 0.000 1.129 125 R CA 2.556 58.682 56.100 0.042 0.000 0.925 125 R CB -0.166 30.150 30.300 0.027 0.000 0.850 125 R HN 0.584 nan 8.270 nan 0.000 0.431 126 D N -0.554 119.859 120.400 0.021 0.000 2.103 126 D HA -0.233 4.403 4.640 -0.007 0.000 0.190 126 D C 1.455 177.752 176.300 -0.005 0.000 0.997 126 D CA 1.553 55.551 54.000 -0.002 0.000 0.833 126 D CB -0.751 40.058 40.800 0.015 0.000 0.961 126 D HN 0.460 nan 8.370 nan 0.000 0.447 127 W N 1.804 123.016 121.300 -0.145 0.000 2.350 127 W HA -0.170 4.485 4.660 -0.008 0.000 0.289 127 W C 2.229 178.587 176.519 -0.269 0.000 1.215 127 W CA 2.333 59.557 57.345 -0.201 0.000 1.236 127 W CB -0.196 29.148 29.460 -0.194 0.000 1.130 127 W HN -0.008 nan 8.180 nan 0.000 0.541 128 A N 0.212 122.902 122.820 -0.217 0.000 1.872 128 A HA -0.173 4.142 4.320 -0.007 0.000 0.214 128 A C 1.818 179.132 177.584 -0.450 0.000 1.187 128 A CA 1.601 53.370 52.037 -0.447 0.000 0.614 128 A CB -0.843 18.064 19.000 -0.155 0.000 0.826 128 A HN 0.430 nan 8.150 nan 0.000 0.442 129 E N -0.303 119.715 120.200 -0.304 0.000 2.472 129 E HA -0.046 4.299 4.350 -0.007 0.000 0.200 129 E C 0.510 176.900 176.600 -0.349 0.000 1.046 129 E CA 0.726 56.944 56.400 -0.304 0.000 0.871 129 E CB -0.008 29.567 29.700 -0.207 0.000 0.806 129 E HN 0.387 nan 8.360 nan 0.000 0.533 130 S N -0.403 115.053 115.700 -0.407 0.000 2.668 130 S HA 0.215 4.681 4.470 -0.007 0.000 0.244 130 S C 0.669 174.964 174.600 -0.509 0.000 1.140 130 S CA -0.208 57.758 58.200 -0.389 0.000 1.134 130 S CB -0.179 62.853 63.200 -0.281 0.000 0.954 130 S HN 0.238 nan 8.310 nan 0.000 0.490 131 M N 0.475 119.741 119.600 -0.556 0.000 2.773 131 M HA -0.268 4.207 4.480 -0.007 0.000 0.136 131 M C 1.519 177.123 176.300 -1.161 0.000 0.712 131 M CA 2.408 57.103 55.300 -1.008 0.000 0.517 131 M CB -1.658 30.451 32.600 -0.818 0.000 1.922 131 M HN 0.610 nan 8.290 nan 0.000 0.256 132 T N -1.998 112.166 114.554 -0.649 0.000 3.129 132 T HA 0.173 4.518 4.350 -0.007 0.000 0.251 132 T C 0.458 174.984 174.700 -0.290 0.000 1.117 132 T CA 0.451 62.278 62.100 -0.456 0.000 1.034 132 T CB 0.069 68.725 68.868 -0.353 0.000 0.968 132 T HN 0.452 nan 8.240 nan 0.000 0.526 133 Q N 1.241 120.903 119.800 -0.230 0.000 2.454 133 Q HA 0.232 4.567 4.340 -0.007 0.000 0.247 133 Q C 1.352 177.438 176.000 0.143 0.000 1.028 133 Q CA -0.137 55.654 55.803 -0.020 0.000 0.910 133 Q CB 0.842 29.611 28.738 0.052 0.000 1.276 133 Q HN 0.052 nan 8.270 nan 0.000 0.489 134 K N 0.545 121.003 120.400 0.096 0.000 1.965 134 K HA -0.062 4.254 4.320 -0.007 0.000 0.218 134 K C 1.041 177.727 176.600 0.144 0.000 1.048 134 K CA 1.864 58.213 56.287 0.104 0.000 0.960 134 K CB -0.974 31.558 32.500 0.053 0.000 0.732 134 K HN 0.899 nan 8.250 nan 0.000 0.444 135 T N -1.852 112.746 114.554 0.072 0.000 2.867 135 T HA 0.601 4.946 4.350 -0.007 0.000 0.286 135 T C 0.433 175.060 174.700 -0.120 0.000 1.022 135 T CA -0.470 61.623 62.100 -0.012 0.000 0.933 135 T CB 1.658 70.526 68.868 0.001 0.000 1.280 135 T HN 0.335 nan 8.240 nan 0.000 0.566 136 G N -0.635 108.063 108.800 -0.170 0.000 2.646 136 G HA2 0.541 4.496 3.960 -0.007 0.000 0.291 136 G HA3 0.541 4.496 3.960 -0.007 0.000 0.291 136 G C -1.809 172.974 174.900 -0.195 0.000 1.445 136 G CA -0.832 44.091 45.100 -0.294 0.000 0.814 136 G HN 0.696 nan 8.290 nan 0.000 0.495 137 I N 1.306 121.735 120.570 -0.234 0.000 2.362 137 I HA 0.537 4.703 4.170 -0.007 0.000 0.289 137 I C -0.240 175.848 176.117 -0.047 0.000 0.994 137 I CA -0.948 60.319 61.300 -0.055 0.000 1.158 137 I CB 0.988 39.045 38.000 0.096 0.000 1.315 137 I HN 0.300 nan 8.210 nan 0.000 0.451 138 V N 6.845 126.795 119.914 0.060 0.000 2.769 138 V HA 0.861 4.977 4.120 -0.007 0.000 0.312 138 V C -0.283 175.872 176.094 0.102 0.000 1.061 138 V CA -0.052 62.339 62.300 0.153 0.000 0.931 138 V CB 2.174 34.165 31.823 0.279 0.000 1.010 138 V HN 0.986 nan 8.190 nan 0.000 0.433 139 S N 3.670 119.427 115.700 0.095 0.000 2.625 139 S HA 1.033 5.498 4.470 -0.007 0.000 0.271 139 S C -0.408 174.176 174.600 -0.027 0.000 1.161 139 S CA -0.107 58.096 58.200 0.004 0.000 0.820 139 S CB 1.563 64.741 63.200 -0.037 0.000 1.137 139 S HN 2.171 nan 8.310 nan 0.000 0.470 140 G N -0.412 108.300 108.800 -0.147 0.000 2.327 140 G HA2 0.431 4.387 3.960 -0.007 0.000 0.291 140 G HA3 0.431 4.387 3.960 -0.007 0.000 0.291 140 G C -1.484 173.229 174.900 -0.311 0.000 1.290 140 G CA -0.700 44.294 45.100 -0.178 0.000 0.857 140 G HN 0.620 nan 8.290 nan 0.000 0.520 141 F N 2.025 121.986 119.950 0.018 0.000 2.684 141 F HA 0.433 4.955 4.527 -0.008 0.000 0.298 141 F C 1.771 177.585 175.800 0.023 0.000 1.120 141 F CA -0.022 57.986 58.000 0.013 0.000 1.332 141 F CB 0.596 39.599 39.000 0.005 0.000 0.986 141 F HN 0.674 nan 8.300 nan 0.000 0.524 142 G N 0.557 109.442 108.800 0.141 0.000 2.593 142 G HA2 0.142 4.098 3.960 -0.007 0.000 0.279 142 G HA3 0.142 4.098 3.960 -0.007 0.000 0.279 142 G C 0.188 175.144 174.900 0.094 0.000 1.329 142 G CA -0.694 44.472 45.100 0.110 0.000 1.036 142 G HN 0.218 nan 8.290 nan 0.000 0.555 143 R N -1.239 119.306 120.500 0.075 0.000 2.539 143 R HA 0.275 4.611 4.340 -0.007 0.000 0.275 143 R C 1.504 177.833 176.300 0.048 0.000 1.077 143 R CA 0.144 56.285 56.100 0.068 0.000 1.097 143 R CB 0.511 30.854 30.300 0.071 0.000 1.018 143 R HN 0.484 nan 8.270 nan 0.000 0.483 144 T N 0.250 114.836 114.554 0.053 0.000 2.915 144 T HA -0.076 4.270 4.350 -0.007 0.000 0.269 144 T C 0.474 175.171 174.700 -0.004 0.000 1.071 144 T CA 1.265 63.380 62.100 0.025 0.000 1.132 144 T CB -0.236 68.660 68.868 0.048 0.000 0.878 144 T HN 0.457 nan 8.240 nan 0.000 0.479 148 K N 1.257 121.684 120.400 0.045 0.000 3.127 148 K HA 0.489 4.804 4.320 -0.007 0.000 0.236 148 K C 0.112 176.731 176.600 0.032 0.000 1.271 148 K CA -0.026 56.276 56.287 0.026 0.000 1.224 148 K CB 1.043 33.544 32.500 0.002 0.000 1.482 148 K HN 0.245 nan 8.250 nan 0.000 0.435 149 G N 0.451 109.288 108.800 0.062 0.000 2.990 149 G HA2 0.458 4.414 3.960 -0.007 0.000 0.208 149 G HA3 0.458 4.414 3.960 -0.007 0.000 0.208 149 G C -0.894 174.041 174.900 0.059 0.000 1.334 149 G CA -1.312 43.826 45.100 0.064 0.000 1.024 149 G HN 0.404 nan 8.290 nan 0.000 0.574 150 R N -0.521 120.015 120.500 0.059 0.000 2.549 150 R HA 0.543 4.878 4.340 -0.007 0.000 0.267 150 R C -0.157 176.182 176.300 0.065 0.000 1.045 150 R CA -0.610 55.523 56.100 0.055 0.000 1.115 150 R CB 0.822 31.150 30.300 0.048 0.000 1.121 150 R HN 0.439 nan 8.270 nan 0.000 0.543 151 Q N 0.781 120.621 119.800 0.067 0.000 2.443 151 Q HA 0.132 4.468 4.340 -0.007 0.000 0.232 151 Q C -0.586 175.468 176.000 0.089 0.000 1.026 151 Q CA -0.071 55.783 55.803 0.084 0.000 0.924 151 Q CB 1.254 30.041 28.738 0.083 0.000 1.256 151 Q HN 0.637 nan 8.270 nan 0.000 0.519 152 S N -0.053 115.725 115.700 0.129 0.000 2.617 152 S HA 0.379 4.844 4.470 -0.007 0.000 0.283 152 S C 0.192 174.893 174.600 0.168 0.000 1.189 152 S CA -0.321 57.967 58.200 0.147 0.000 1.036 152 S CB 1.161 64.462 63.200 0.169 0.000 1.014 152 S HN 0.775 nan 8.310 nan 0.000 0.522 153 T N 3.041 117.676 114.554 0.136 0.000 2.904 153 T HA 0.222 4.567 4.350 -0.007 0.000 0.243 153 T C 0.418 175.247 174.700 0.215 0.000 1.024 153 T CA 0.287 62.439 62.100 0.086 0.000 1.158 153 T CB -0.072 68.824 68.868 0.045 0.000 0.867 153 T HN 0.413 nan 8.240 nan 0.000 0.429 154 R N 1.618 122.246 120.500 0.214 0.000 2.539 154 R HA 0.375 4.711 4.340 -0.007 0.000 0.275 154 R C -0.406 176.048 176.300 0.257 0.000 1.077 154 R CA -0.624 55.620 56.100 0.239 0.000 1.097 154 R CB 0.073 30.436 30.300 0.103 0.000 1.018 154 R HN 0.225 nan 8.270 nan 0.000 0.483 155 L N 2.641 123.925 121.223 0.101 0.000 2.360 155 L HA 0.170 4.506 4.340 -0.007 0.000 0.276 155 L C -0.060 176.654 176.870 -0.260 0.000 1.121 155 L CA 0.618 55.154 54.840 -0.507 0.000 0.845 155 L CB 0.368 41.977 42.059 -0.749 0.000 1.143 155 L HN 0.407 nan 8.230 nan 0.000 0.452 156 K N 5.975 126.226 120.400 -0.249 0.000 2.238 156 K HA 0.735 5.050 4.320 -0.007 0.000 0.239 156 K C -0.972 175.553 176.600 -0.126 0.000 0.987 156 K CA -0.841 55.367 56.287 -0.132 0.000 0.857 156 K CB 2.018 34.476 32.500 -0.070 0.000 1.154 156 K HN 0.695 nan 8.250 nan 0.000 0.439 157 M N 0.591 120.147 119.600 -0.072 0.000 2.378 157 M HA 0.496 4.972 4.480 -0.007 0.000 0.289 157 M C -1.679 174.617 176.300 -0.006 0.000 1.136 157 M CA -0.900 54.377 55.300 -0.038 0.000 0.917 157 M CB 1.850 34.425 32.600 -0.042 0.000 1.669 157 M HN 0.400 nan 8.290 nan 0.000 0.461 158 L N 2.310 123.544 121.223 0.018 0.000 2.385 158 L HA 0.547 4.883 4.340 -0.007 0.000 0.273 158 L C -0.990 175.902 176.870 0.036 0.000 0.990 158 L CA -0.190 54.665 54.840 0.026 0.000 0.821 158 L CB 2.358 44.435 42.059 0.031 0.000 1.279 158 L HN 1.038 nan 8.230 nan 0.000 0.412 159 E N 3.917 124.134 120.200 0.029 0.000 2.070 159 E HA 0.297 4.642 4.350 -0.007 0.000 0.282 159 E C -0.874 175.738 176.600 0.020 0.000 1.104 159 E CA -0.496 55.917 56.400 0.022 0.000 0.876 159 E CB 0.852 30.567 29.700 0.026 0.000 1.055 159 E HN 0.430 nan 8.360 nan 0.000 0.401 160 V N 2.876 122.797 119.914 0.011 0.000 2.370 160 V HA 0.541 4.657 4.120 -0.007 0.000 0.283 160 V C -2.530 173.543 176.094 -0.035 0.000 1.023 160 V CA -2.726 59.587 62.300 0.022 0.000 0.857 160 V CB 1.010 32.875 31.823 0.071 0.000 0.985 160 V HN 0.537 nan 8.190 nan 0.000 0.443 161 P HA 0.215 nan 4.420 nan 0.000 0.271 161 P C -0.939 176.356 177.300 -0.008 0.000 1.218 161 P CA 0.084 63.184 63.100 -0.001 0.000 0.780 161 P CB 0.156 31.880 31.700 0.040 0.000 0.901 162 Y N 1.170 121.490 120.300 0.034 0.000 2.465 162 Y HA 0.136 4.681 4.550 -0.008 0.000 0.331 162 Y C 0.654 176.530 175.900 -0.040 0.000 1.102 162 Y CA 0.471 58.586 58.100 0.025 0.000 1.358 162 Y CB 0.177 38.624 38.460 -0.021 0.000 1.213 162 Y HN 0.044 nan 8.280 nan 0.000 0.525 163 V N 5.013 124.986 119.914 0.098 0.000 2.394 163 V HA 0.041 4.157 4.120 -0.007 0.000 0.282 163 V C 0.078 176.100 176.094 -0.120 0.000 1.031 163 V CA -1.380 60.831 62.300 -0.149 0.000 0.881 163 V CB 1.373 32.866 31.823 -0.549 0.000 0.982 163 V HN 0.709 nan 8.190 nan 0.000 0.451 164 D N 3.718 124.041 120.400 -0.129 0.000 3.061 164 D HA -0.162 4.473 4.640 -0.007 0.000 0.226 164 D C 1.423 177.677 176.300 -0.076 0.000 1.168 164 D CA 0.218 54.165 54.000 -0.089 0.000 0.822 164 D CB 0.564 41.317 40.800 -0.078 0.000 1.152 164 D HN 0.599 nan 8.370 nan 0.000 0.555 165 R N 4.561 125.036 120.500 -0.042 0.000 2.133 165 R HA -0.263 4.073 4.340 -0.007 0.000 0.247 165 R C 1.623 177.920 176.300 -0.005 0.000 1.151 165 R CA 2.379 58.472 56.100 -0.012 0.000 0.971 165 R CB -0.360 29.927 30.300 -0.021 0.000 0.866 165 R HN 0.535 nan 8.270 nan 0.000 0.447 166 N N -0.644 118.048 118.700 -0.015 0.000 2.132 166 N HA -0.117 4.619 4.740 -0.007 0.000 0.187 166 N C 1.179 176.697 175.510 0.013 0.000 1.038 166 N CA 1.891 54.941 53.050 0.001 0.000 0.846 166 N CB -0.250 38.234 38.487 -0.005 0.000 1.012 166 N HN 0.317 nan 8.380 nan 0.000 0.429 167 S N -1.086 114.615 115.700 0.002 0.000 2.641 167 S HA -0.090 4.375 4.470 -0.007 0.000 0.239 167 S C 2.157 176.796 174.600 0.065 0.000 0.972 167 S CA 0.522 58.743 58.200 0.035 0.000 0.954 167 S CB -1.239 61.979 63.200 0.030 0.000 0.767 167 S HN 0.543 nan 8.310 nan 0.000 0.539 168 c N 1.631 120.244 118.600 0.022 0.000 2.505 168 c HA 0.216 4.781 4.570 -0.007 0.000 0.279 168 c C 2.479 176.637 174.090 0.114 0.000 1.316 168 c CA 0.562 56.923 56.329 0.054 0.000 1.720 168 c CB -0.866 41.652 42.510 0.014 0.000 2.050 168 c HN 0.662 nan 8.230 nan 0.000 0.493 169 K N 0.601 121.053 120.400 0.087 0.000 2.148 169 K HA -0.022 4.294 4.320 -0.007 0.000 0.204 169 K C 1.821 178.474 176.600 0.088 0.000 1.050 169 K CA 1.118 57.462 56.287 0.094 0.000 0.942 169 K CB -0.144 32.400 32.500 0.072 0.000 0.724 169 K HN 0.516 nan 8.250 nan 0.000 0.446 170 L N 0.908 122.179 121.223 0.081 0.000 1.950 170 L HA -0.209 4.126 4.340 -0.007 0.000 0.210 170 L C 2.608 179.523 176.870 0.075 0.000 1.079 170 L CA 1.601 56.481 54.840 0.067 0.000 0.754 170 L CB -1.018 41.079 42.059 0.064 0.000 0.889 170 L HN 0.255 nan 8.230 nan 0.000 0.433 171 S N -0.836 114.929 115.700 0.108 0.000 2.422 171 S HA -0.243 4.222 4.470 -0.007 0.000 0.241 171 S C 1.353 175.988 174.600 0.059 0.000 1.076 171 S CA 1.326 59.575 58.200 0.082 0.000 1.066 171 S CB -0.902 62.388 63.200 0.150 0.000 0.890 171 S HN 0.419 nan 8.310 nan 0.000 0.465 172 S N 0.275 116.036 115.700 0.102 0.000 2.585 172 S HA 0.372 4.838 4.470 -0.007 0.000 0.273 172 S C 0.767 175.435 174.600 0.113 0.000 1.339 172 S CA -0.294 57.989 58.200 0.139 0.000 1.028 172 S CB 0.941 64.264 63.200 0.205 0.000 0.906 172 S HN 0.398 nan 8.310 nan 0.000 0.528 173 S N 2.520 118.304 115.700 0.139 0.000 2.556 173 S HA 0.335 4.801 4.470 -0.007 0.000 0.216 173 S C -0.586 173.755 174.600 -0.432 0.000 0.970 173 S CA -0.176 57.921 58.200 -0.171 0.000 0.912 173 S CB -0.239 62.773 63.200 -0.313 0.000 0.790 173 S HN 0.619 nan 8.310 nan 0.000 0.504 174 F N 0.138 120.186 119.950 0.164 0.000 2.640 174 F HA 0.531 5.051 4.527 -0.012 0.000 0.324 174 F C -0.021 175.874 175.800 0.158 0.000 1.077 174 F CA -1.507 56.574 58.000 0.135 0.000 0.965 174 F CB 0.755 39.814 39.000 0.098 0.000 1.351 174 F HN -0.161 nan 8.300 nan 0.000 0.487 175 I N 2.707 123.458 120.570 0.302 0.000 2.710 175 I HA 0.030 4.195 4.170 -0.007 0.000 0.286 175 I C -0.313 175.961 176.117 0.261 0.000 1.181 175 I CA 0.543 61.968 61.300 0.210 0.000 1.430 175 I CB 0.258 38.343 38.000 0.141 0.000 1.367 175 I HN 0.331 nan 8.210 nan 0.000 0.577 176 I N 5.960 126.658 120.570 0.212 0.000 2.503 176 I HA 0.106 4.272 4.170 -0.007 0.000 0.277 176 I C 0.646 176.849 176.117 0.145 0.000 1.078 176 I CA -0.454 60.978 61.300 0.219 0.000 1.184 176 I CB 0.880 38.993 38.000 0.189 0.000 1.353 176 I HN 0.652 nan 8.210 nan 0.000 0.490 177 T N 1.398 116.029 114.554 0.129 0.000 2.855 177 T HA 0.040 4.385 4.350 -0.007 0.000 0.314 177 T C 0.934 175.663 174.700 0.047 0.000 1.077 177 T CA -0.489 61.650 62.100 0.064 0.000 1.095 177 T CB 0.918 69.798 68.868 0.020 0.000 0.987 177 T HN 0.576 nan 8.240 nan 0.000 0.546 178 Q N 0.551 120.352 119.800 0.001 0.000 2.431 178 Q HA 0.184 4.520 4.340 -0.007 0.000 0.210 178 Q C 0.884 176.853 176.000 -0.052 0.000 0.958 178 Q CA 0.514 56.309 55.803 -0.013 0.000 0.957 178 Q CB -0.456 28.260 28.738 -0.037 0.000 1.007 178 Q HN 0.572 nan 8.270 nan 0.000 0.511 179 N N 0.311 118.967 118.700 -0.072 0.000 2.270 179 N HA 0.220 4.956 4.740 -0.007 0.000 0.198 179 N C -0.316 175.253 175.510 0.098 0.000 1.117 179 N CA 0.167 53.140 53.050 -0.128 0.000 0.845 179 N CB 0.371 38.655 38.487 -0.339 0.000 0.980 179 N HN 0.601 nan 8.380 nan 0.000 0.486 180 M N -1.752 117.945 119.600 0.162 0.000 2.813 180 M HA 0.557 5.033 4.480 -0.007 0.000 0.270 180 M C -1.632 174.877 176.300 0.349 0.000 1.267 180 M CA -1.096 54.366 55.300 0.269 0.000 0.822 180 M CB 2.531 35.275 32.600 0.240 0.000 1.671 180 M HN -0.136 nan 8.290 nan 0.000 0.468 181 F N -1.651 118.362 119.950 0.105 0.000 2.693 181 F HA 0.808 5.331 4.527 -0.007 0.000 0.309 181 F C -1.651 174.200 175.800 0.084 0.000 1.129 181 F CA -1.097 56.944 58.000 0.069 0.000 0.948 181 F CB 0.720 39.751 39.000 0.052 0.000 1.315 181 F HN 0.816 nan 8.300 nan 0.000 0.447 182 c N 2.098 120.772 118.600 0.123 0.000 2.480 182 c HA 0.955 5.521 4.570 -0.007 0.000 0.358 182 c C 0.200 174.339 174.090 0.080 0.000 1.309 182 c CA 0.686 57.018 56.329 0.005 0.000 2.465 182 c CB 0.666 43.136 42.510 -0.068 0.000 2.379 182 c HN 1.251 nan 8.230 nan 0.000 0.642 183 A N 1.028 123.893 122.820 0.075 0.000 2.541 183 A HA 0.631 4.946 4.320 -0.007 0.000 0.312 183 A C -0.346 177.350 177.584 0.186 0.000 1.025 183 A CA 0.368 52.450 52.037 0.076 0.000 0.887 183 A CB -0.066 18.843 19.000 -0.152 0.000 1.189 183 A HN 2.259 nan 8.150 nan 0.000 0.377 184 G N 0.602 109.497 108.800 0.158 0.000 2.384 184 G HA2 0.476 4.431 3.960 -0.007 0.000 0.113 184 G HA3 0.476 4.431 3.960 -0.007 0.000 0.113 184 G C 1.326 176.356 174.900 0.216 0.000 1.224 184 G CA 1.218 46.429 45.100 0.186 0.000 1.126 184 G HN 2.326 nan 8.290 nan 0.000 0.461 185 T N -0.119 114.424 114.554 -0.017 0.000 2.780 185 T HA -0.348 3.997 4.350 -0.007 0.000 0.255 185 T C 1.350 176.047 174.700 -0.004 0.000 1.065 185 T CA 2.567 64.658 62.100 -0.015 0.000 1.155 185 T CB -0.785 68.083 68.868 -0.001 0.000 0.837 185 T HN 0.811 nan 8.240 nan 0.000 0.479 186 K N 1.651 122.056 120.400 0.008 0.000 2.591 186 K HA -0.076 4.240 4.320 -0.007 0.000 0.280 186 K C 0.215 176.814 176.600 -0.001 0.000 0.964 186 K CA 0.437 56.729 56.287 0.009 0.000 1.014 186 K CB 0.170 32.681 32.500 0.018 0.000 0.877 186 K HN 0.460 nan 8.250 nan 0.000 0.502 187 Q N 3.741 123.538 119.800 -0.007 0.000 2.963 187 Q HA 0.109 4.445 4.340 -0.007 0.000 0.262 187 Q C -1.077 174.885 176.000 -0.065 0.000 1.318 187 Q CA 0.237 56.022 55.803 -0.031 0.000 1.089 187 Q CB 0.512 29.237 28.738 -0.022 0.000 1.424 187 Q HN 0.477 nan 8.270 nan 0.000 0.560 188 E N 1.233 121.410 120.200 -0.040 0.000 2.274 188 E HA 0.397 4.742 4.350 -0.007 0.000 0.269 188 E C -1.190 175.402 176.600 -0.013 0.000 0.891 188 E CA -0.385 55.996 56.400 -0.032 0.000 0.784 188 E CB 1.902 31.599 29.700 -0.005 0.000 1.225 188 E HN 0.184 nan 8.360 nan 0.000 0.412 189 D N 0.713 121.101 120.400 -0.020 0.000 2.809 189 D HA 0.470 5.106 4.640 -0.007 0.000 0.336 189 D C -1.268 175.027 176.300 -0.009 0.000 1.367 189 D CA -0.270 53.726 54.000 -0.007 0.000 0.815 189 D CB 1.482 42.259 40.800 -0.038 0.000 1.381 189 D HN 0.426 nan 8.370 nan 0.000 0.471 190 A N -0.431 122.375 122.820 -0.023 0.000 2.621 190 A HA 0.859 5.174 4.320 -0.007 0.000 0.267 190 A C -0.018 177.548 177.584 -0.029 0.000 1.506 190 A CA 0.142 52.168 52.037 -0.018 0.000 0.873 190 A CB 0.618 19.590 19.000 -0.046 0.000 1.577 190 A HN 0.760 nan 8.150 nan 0.000 0.536 191 c N -3.333 115.260 118.600 -0.012 0.000 3.180 191 c HA 0.303 4.869 4.570 -0.007 0.000 0.334 191 c C -1.161 172.949 174.090 0.034 0.000 1.399 191 c CA -0.600 55.731 56.329 0.004 0.000 1.185 191 c CB 0.317 42.838 42.510 0.018 0.000 1.498 191 c HN 1.021 nan 8.230 nan 0.000 0.426 192 Q N 0.729 120.556 119.800 0.045 0.000 2.286 192 Q HA 0.386 4.721 4.340 -0.007 0.000 0.290 192 Q C 1.042 177.102 176.000 0.100 0.000 1.049 192 Q CA 1.986 57.831 55.803 0.070 0.000 0.923 192 Q CB 0.376 29.152 28.738 0.064 0.000 1.183 192 Q HN 1.958 nan 8.270 nan 0.000 0.383 193 G N 4.692 113.573 108.800 0.135 0.000 2.345 193 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.218 193 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.218 193 G C 0.559 175.538 174.900 0.132 0.000 1.058 193 G CA 0.251 45.442 45.100 0.151 0.000 0.632 193 G HN 0.668 nan 8.290 nan 0.000 0.508 194 D N 1.068 121.532 120.400 0.107 0.000 2.269 194 D HA 0.162 4.797 4.640 -0.007 0.000 0.208 194 D C 1.618 177.984 176.300 0.109 0.000 0.963 194 D CA 1.149 55.203 54.000 0.089 0.000 0.864 194 D CB -0.085 40.752 40.800 0.061 0.000 0.936 194 D HN 0.435 nan 8.370 nan 0.000 0.505 195 S N -0.961 114.824 115.700 0.142 0.000 2.563 195 S HA 0.237 4.702 4.470 -0.007 0.000 0.294 195 S C 1.460 176.166 174.600 0.177 0.000 1.279 195 S CA 0.987 59.319 58.200 0.220 0.000 1.069 195 S CB 0.223 63.646 63.200 0.372 0.000 0.828 195 S HN 0.491 nan 8.310 nan 0.000 0.497 196 G N 3.321 112.187 108.800 0.111 0.000 2.241 196 G HA2 -0.206 3.749 3.960 -0.007 0.000 0.244 196 G HA3 -0.206 3.749 3.960 -0.007 0.000 0.244 196 G C 0.715 175.664 174.900 0.082 0.000 0.998 196 G CA 0.322 45.440 45.100 0.029 0.000 0.621 196 G HN 1.256 nan 8.290 nan 0.000 0.519 197 G N 1.047 109.914 108.800 0.111 0.000 2.479 197 G HA2 0.529 4.484 3.960 -0.007 0.000 0.275 197 G HA3 0.529 4.484 3.960 -0.007 0.000 0.275 197 G C -2.002 173.005 174.900 0.179 0.000 1.421 197 G CA 0.247 45.425 45.100 0.130 0.000 1.059 197 G HN 0.539 nan 8.290 nan 0.000 0.535 198 P HA 0.251 nan 4.420 nan 0.000 0.292 198 P C -1.565 175.894 177.300 0.265 0.000 1.308 198 P CA -0.405 62.835 63.100 0.233 0.000 0.933 198 P CB 2.230 34.083 31.700 0.256 0.000 1.217 199 H N 1.526 120.681 119.070 0.142 0.000 3.013 199 H HA 0.456 5.008 4.556 -0.007 0.000 0.326 199 H C -1.603 173.754 175.328 0.048 0.000 0.973 199 H CA -0.715 55.365 56.048 0.054 0.000 1.369 199 H CB 1.542 31.262 29.762 -0.069 0.000 1.598 199 H HN 0.260 nan 8.280 nan 0.000 0.518 200 V N 2.704 122.426 119.914 -0.321 0.000 2.735 200 V HA 0.602 4.717 4.120 -0.007 0.000 0.310 200 V C -0.274 175.701 176.094 -0.198 0.000 1.061 200 V CA -0.634 61.537 62.300 -0.216 0.000 0.913 200 V CB 1.717 33.394 31.823 -0.242 0.000 1.005 200 V HN 0.696 nan 8.190 nan 0.000 0.428 201 T N 4.200 118.712 114.554 -0.070 0.000 2.875 201 T HA 0.492 4.837 4.350 -0.007 0.000 0.284 201 T C -0.071 174.643 174.700 0.022 0.000 0.995 201 T CA -0.431 61.659 62.100 -0.017 0.000 1.060 201 T CB 1.139 70.031 68.868 0.040 0.000 0.967 201 T HN 0.884 nan 8.240 nan 0.000 0.476 202 R N 2.613 123.060 120.500 -0.089 0.000 2.215 202 R HA 0.358 4.693 4.340 -0.007 0.000 0.337 202 R C -1.540 174.717 176.300 -0.071 0.000 1.010 202 R CA -0.537 55.310 56.100 -0.421 0.000 0.871 202 R CB 0.063 30.034 30.300 -0.548 0.000 1.134 202 R HN 0.530 nan 8.270 nan 0.000 0.477 203 F N 5.051 124.955 119.950 -0.076 0.000 2.427 203 F HA 0.256 4.778 4.527 -0.007 0.000 0.348 203 F C -0.145 175.707 175.800 0.087 0.000 1.125 203 F CA -1.234 56.789 58.000 0.039 0.000 0.989 203 F CB 0.836 39.893 39.000 0.096 0.000 1.165 203 F HN 0.660 nan 8.300 nan 0.000 0.442 204 K N 5.794 125.842 120.400 -0.586 0.000 4.418 204 K HA -0.292 4.024 4.320 -0.007 0.000 0.285 204 K C 0.275 176.696 176.600 -0.299 0.000 0.874 204 K CA 1.201 57.152 56.287 -0.561 0.000 0.844 204 K CB -0.926 31.001 32.500 -0.956 0.000 1.691 204 K HN 0.963 nan 8.250 nan 0.000 0.433 205 D N 0.275 120.555 120.400 -0.200 0.000 2.792 205 D HA -0.183 4.452 4.640 -0.007 0.000 0.231 205 D C -0.927 175.323 176.300 -0.084 0.000 1.160 205 D CA 1.913 55.843 54.000 -0.116 0.000 0.697 205 D CB -0.329 40.440 40.800 -0.053 0.000 1.070 205 D HN 0.576 nan 8.370 nan 0.000 0.426 206 T N -0.294 114.147 114.554 -0.190 0.000 2.894 206 T HA 0.468 4.814 4.350 -0.007 0.000 0.309 206 T C -1.021 173.462 174.700 -0.362 0.000 1.208 206 T CA -0.580 61.436 62.100 -0.140 0.000 1.016 206 T CB 1.541 70.322 68.868 -0.147 0.000 1.192 206 T HN -0.068 nan 8.240 nan 0.000 0.491 207 Y N 0.808 120.834 120.300 -0.457 0.000 2.429 207 Y HA 0.747 5.292 4.550 -0.008 0.000 0.342 207 Y C -0.475 174.922 175.900 -0.838 0.000 1.004 207 Y CA -1.320 56.447 58.100 -0.555 0.000 1.075 207 Y CB 1.088 39.044 38.460 -0.841 0.000 1.214 207 Y HN 0.527 nan 8.280 nan 0.000 0.455 208 F N -0.016 119.876 119.950 -0.096 0.000 2.556 208 F HA 0.529 5.051 4.527 -0.008 0.000 0.327 208 F C -0.115 175.627 175.800 -0.097 0.000 1.059 208 F CA -1.447 56.520 58.000 -0.055 0.000 0.953 208 F CB 1.318 40.368 39.000 0.084 0.000 1.227 208 F HN 0.010 nan 8.300 nan 0.000 0.478 209 V N 1.636 121.628 119.914 0.129 0.000 2.054 209 V HA -0.016 4.099 4.120 -0.007 0.000 0.243 209 V C 0.920 177.127 176.094 0.188 0.000 1.480 209 V CA 0.463 62.828 62.300 0.109 0.000 1.440 209 V CB -1.089 30.809 31.823 0.125 0.000 1.489 209 V HN 1.023 nan 8.190 nan 0.000 0.502 210 T N -0.338 114.332 114.554 0.193 0.000 2.904 210 T HA 0.198 4.544 4.350 -0.007 0.000 0.267 210 T C 0.930 175.865 174.700 0.392 0.000 1.059 210 T CA 0.816 63.064 62.100 0.247 0.000 1.137 210 T CB 0.241 69.255 68.868 0.244 0.000 0.879 210 T HN 0.766 nan 8.240 nan 0.000 0.467 211 G N 0.004 109.098 108.800 0.491 0.000 2.646 211 G HA2 0.592 4.547 3.960 -0.007 0.000 0.291 211 G HA3 0.592 4.547 3.960 -0.007 0.000 0.291 211 G C -1.782 173.360 174.900 0.404 0.000 1.445 211 G CA -1.159 44.248 45.100 0.511 0.000 0.814 211 G HN 0.322 nan 8.290 nan 0.000 0.495 212 I N 0.651 121.432 120.570 0.352 0.000 2.412 212 I HA 0.310 4.475 4.170 -0.007 0.000 0.296 212 I C 0.279 176.572 176.117 0.294 0.000 0.987 212 I CA -1.124 60.346 61.300 0.284 0.000 1.180 212 I CB 2.110 40.221 38.000 0.185 0.000 1.340 212 I HN 0.116 nan 8.210 nan 0.000 0.455 213 V N 5.468 125.537 119.914 0.259 0.000 2.458 213 V HA -0.042 4.074 4.120 -0.007 0.000 0.287 213 V C 0.863 176.999 176.094 0.069 0.000 1.009 213 V CA 0.758 63.106 62.300 0.080 0.000 1.091 213 V CB 0.707 32.587 31.823 0.096 0.000 0.960 213 V HN 0.963 nan 8.190 nan 0.000 0.476 214 S N 5.302 120.986 115.700 -0.026 0.000 2.783 214 S HA 0.360 4.825 4.470 -0.007 0.000 0.205 214 S C 0.025 174.848 174.600 0.371 0.000 0.910 214 S CA 0.171 58.548 58.200 0.296 0.000 0.861 214 S CB 0.447 63.878 63.200 0.384 0.000 0.830 214 S HN 0.874 nan 8.310 nan 0.000 0.630 215 W N -0.472 120.713 121.300 -0.193 0.000 2.826 215 W HA 0.621 5.281 4.660 0.001 0.000 0.410 215 W C -0.710 175.636 176.519 -0.288 0.000 1.128 215 W CA -0.502 56.675 57.345 -0.281 0.000 1.176 215 W CB 0.274 29.454 29.460 -0.466 0.000 1.475 215 W HN 0.638 nan 8.180 nan 0.000 0.588 216 G N 0.378 109.042 108.800 -0.227 0.000 2.429 216 G HA2 0.325 4.280 3.960 -0.007 0.000 0.300 216 G HA3 0.325 4.280 3.960 -0.007 0.000 0.300 216 G C -1.997 172.843 174.900 -0.101 0.000 1.598 216 G CA -1.037 43.828 45.100 -0.392 0.000 0.863 216 G HN 0.429 nan 8.290 nan 0.000 0.614 217 E N 0.876 121.033 120.200 -0.073 0.000 1.881 217 E HA 0.435 4.781 4.350 -0.007 0.000 0.264 217 E C 1.062 177.653 176.600 -0.016 0.000 1.243 217 E CA 1.320 57.739 56.400 0.032 0.000 0.965 217 E CB 0.333 30.078 29.700 0.074 0.000 1.055 217 E HN 1.522 nan 8.360 nan 0.000 0.412 221 A N 2.218 125.020 122.820 -0.031 0.000 2.905 221 A HA -0.222 4.093 4.320 -0.007 0.000 0.260 221 A C 1.194 178.765 177.584 -0.021 0.000 1.398 221 A CA 1.891 53.910 52.037 -0.030 0.000 0.840 221 A CB -1.391 17.590 19.000 -0.032 0.000 1.059 221 A HN 0.916 nan 8.150 nan 0.000 0.647 222 R N -0.761 119.714 120.500 -0.041 0.000 0.578 222 R HA 0.336 4.671 4.340 -0.007 0.000 0.048 222 R C 1.958 178.203 176.300 -0.092 0.000 0.480 222 R CA 0.480 56.552 56.100 -0.047 0.000 2.166 222 R CB -0.639 29.633 30.300 -0.048 0.000 0.498 222 R HN 1.506 nan 8.270 nan 0.000 0.803 223 G N 1.334 110.011 108.800 -0.206 0.000 2.397 223 G HA2 -0.296 3.659 3.960 -0.007 0.000 0.312 223 G HA3 -0.296 3.659 3.960 -0.007 0.000 0.312 223 G C -0.104 174.599 174.900 -0.329 0.000 0.970 223 G CA 1.117 46.080 45.100 -0.227 0.000 0.770 223 G HN 0.134 nan 8.290 nan 0.000 0.513 224 K N -1.171 118.956 120.400 -0.456 0.000 2.469 224 K HA 0.610 4.926 4.320 -0.007 0.000 0.254 224 K C -1.006 175.222 176.600 -0.619 0.000 0.939 224 K CA -0.801 55.226 56.287 -0.434 0.000 0.812 224 K CB 1.665 34.037 32.500 -0.212 0.000 1.301 224 K HN 0.087 nan 8.250 nan 0.000 0.433 225 Y N -1.060 119.167 120.300 -0.121 0.000 2.549 225 Y HA 0.504 5.050 4.550 -0.008 0.000 0.339 225 Y C 1.120 176.867 175.900 -0.256 0.000 1.053 225 Y CA -0.993 57.027 58.100 -0.133 0.000 1.105 225 Y CB 1.557 39.964 38.460 -0.089 0.000 1.258 225 Y HN 0.669 nan 8.280 nan 0.000 0.478 226 G N 2.247 111.010 108.800 -0.062 0.000 2.364 226 G HA2 0.432 4.387 3.960 -0.007 0.000 0.267 226 G HA3 0.432 4.387 3.960 -0.007 0.000 0.267 226 G C -0.723 173.840 174.900 -0.560 0.000 1.233 226 G CA -0.394 44.493 45.100 -0.355 0.000 0.885 226 G HN 0.350 nan 8.290 nan 0.000 0.490 227 I N 3.039 123.080 120.570 -0.881 0.000 2.297 227 I HA 0.287 4.452 4.170 -0.007 0.000 0.291 227 I C -0.512 175.137 176.117 -0.781 0.000 1.033 227 I CA -1.372 59.401 61.300 -0.879 0.000 1.253 227 I CB -0.275 36.793 38.000 -1.553 0.000 1.396 227 I HN 0.317 nan 8.210 nan 0.000 0.476 228 Y N 3.416 123.355 120.300 -0.602 0.000 2.534 228 Y HA 0.492 5.039 4.550 -0.006 0.000 0.329 228 Y C 1.090 176.852 175.900 -0.230 0.000 1.154 228 Y CA -1.004 56.802 58.100 -0.490 0.000 1.192 228 Y CB 0.878 38.814 38.460 -0.874 0.000 1.275 228 Y HN 0.374 nan 8.280 nan 0.000 0.491 229 T N 1.453 116.122 114.554 0.193 0.000 2.889 229 T HA 0.173 4.518 4.350 -0.007 0.000 0.291 229 T C -0.258 174.711 174.700 0.448 0.000 0.995 229 T CA -0.835 61.438 62.100 0.289 0.000 1.092 229 T CB 0.378 69.381 68.868 0.225 0.000 0.954 229 T HN 0.358 nan 8.240 nan 0.000 0.506 230 K N 3.339 124.021 120.400 0.471 0.000 2.262 230 K HA 0.239 4.555 4.320 -0.007 0.000 0.288 230 K C 1.075 177.887 176.600 0.353 0.000 1.090 230 K CA -0.337 56.199 56.287 0.415 0.000 0.918 230 K CB 0.091 32.725 32.500 0.224 0.000 1.139 230 K HN 0.360 nan 8.250 nan 0.000 0.462 231 V N 2.972 123.087 119.914 0.334 0.000 2.255 231 V HA -0.328 3.787 4.120 -0.007 0.000 0.247 231 V C 2.404 178.645 176.094 0.245 0.000 1.051 231 V CA 2.482 64.972 62.300 0.316 0.000 1.018 231 V CB -0.921 31.064 31.823 0.269 0.000 0.641 231 V HN 1.001 nan 8.190 nan 0.000 0.445 232 T N -0.106 114.526 114.554 0.129 0.000 2.653 232 T HA -0.285 4.061 4.350 -0.007 0.000 0.268 232 T C 1.839 176.553 174.700 0.024 0.000 1.035 232 T CA 1.784 63.920 62.100 0.061 0.000 1.154 232 T CB -0.784 68.068 68.868 -0.025 0.000 0.862 232 T HN 0.557 nan 8.240 nan 0.000 0.441 233 A N -0.131 122.661 122.820 -0.047 0.000 2.234 233 A HA 0.224 4.539 4.320 -0.007 0.000 0.216 233 A C 1.511 178.783 177.584 -0.519 0.000 1.167 233 A CA 0.894 52.758 52.037 -0.288 0.000 0.698 233 A CB -0.824 17.944 19.000 -0.386 0.000 0.779 233 A HN 0.617 nan 8.150 nan 0.000 0.475 234 F N -3.073 116.960 119.950 0.139 0.000 2.856 234 F HA 0.235 4.757 4.527 -0.008 0.000 0.338 234 F C 1.274 177.262 175.800 0.314 0.000 1.100 234 F CA -0.776 57.372 58.000 0.246 0.000 1.150 234 F CB 0.107 39.241 39.000 0.223 0.000 1.101 234 F HN -0.000 nan 8.300 nan 0.000 0.548 235 L N 1.069 122.488 121.223 0.326 0.000 1.997 235 L HA -0.312 4.023 4.340 -0.007 0.000 0.227 235 L C 2.216 179.225 176.870 0.232 0.000 1.087 235 L CA 2.055 57.044 54.840 0.248 0.000 0.797 235 L CB -0.904 41.249 42.059 0.157 0.000 0.902 235 L HN 0.046 nan 8.230 nan 0.000 0.441 236 K N -2.380 118.141 120.400 0.201 0.000 2.280 236 K HA -0.241 4.074 4.320 -0.007 0.000 0.202 236 K C 1.856 178.579 176.600 0.204 0.000 1.047 236 K CA 1.412 57.795 56.287 0.160 0.000 0.942 236 K CB -0.371 32.205 32.500 0.126 0.000 0.739 236 K HN 0.483 nan 8.250 nan 0.000 0.457 237 W N 0.933 122.335 121.300 0.169 0.000 2.409 237 W HA -0.032 4.625 4.660 -0.006 0.000 0.299 237 W C 1.279 177.865 176.519 0.112 0.000 1.203 237 W CA 0.979 58.436 57.345 0.186 0.000 1.298 237 W CB -0.034 29.660 29.460 0.390 0.000 1.127 237 W HN -0.100 nan 8.180 nan 0.000 0.528 238 I N 0.952 121.687 120.570 0.274 0.000 2.208 238 I HA -0.361 3.805 4.170 -0.007 0.000 0.245 238 I C 2.100 178.100 176.117 -0.197 0.000 1.097 238 I CA 1.859 63.182 61.300 0.039 0.000 1.363 238 I CB -0.691 37.433 38.000 0.208 0.000 1.051 238 I HN -0.020 nan 8.210 nan 0.000 0.413 239 D N 0.657 120.994 120.400 -0.105 0.000 2.084 239 D HA -0.225 4.410 4.640 -0.007 0.000 0.194 239 D C 2.167 178.324 176.300 -0.237 0.000 0.990 239 D CA 1.204 55.117 54.000 -0.144 0.000 0.826 239 D CB -0.502 40.264 40.800 -0.058 0.000 0.971 239 D HN 0.275 nan 8.370 nan 0.000 0.453 240 R N 0.788 121.142 120.500 -0.243 0.000 2.139 240 R HA -0.127 4.208 4.340 -0.007 0.000 0.243 240 R C 2.220 178.295 176.300 -0.375 0.000 1.145 240 R CA 1.248 57.188 56.100 -0.268 0.000 0.976 240 R CB 0.032 30.183 30.300 -0.247 0.000 0.866 240 R HN 0.006 nan 8.270 nan 0.000 0.449 241 S N 0.262 115.624 115.700 -0.564 0.000 2.345 241 S HA -0.089 4.376 4.470 -0.007 0.000 0.219 241 S C 1.870 176.166 174.600 -0.507 0.000 1.031 241 S CA 1.422 59.276 58.200 -0.578 0.000 0.984 241 S CB -0.071 62.651 63.200 -0.797 0.000 0.874 241 S HN 0.300 nan 8.310 nan 0.000 0.451 242 M N 1.133 120.320 119.600 -0.688 0.000 2.086 242 M HA -0.071 4.404 4.480 -0.007 0.000 0.261 242 M C 1.621 177.694 176.300 -0.379 0.000 1.067 242 M CA 1.228 55.901 55.300 -1.045 0.000 1.116 242 M CB -0.425 31.647 32.600 -0.880 0.000 1.348 242 M HN -0.002 nan 8.290 nan 0.000 0.407 243 K N 0.487 120.736 120.400 -0.252 0.000 2.555 243 K HA 0.087 4.402 4.320 -0.007 0.000 0.193 243 K C -0.185 176.348 176.600 -0.113 0.000 1.032 243 K CA 0.421 56.630 56.287 -0.130 0.000 1.004 243 K CB -0.683 31.752 32.500 -0.108 0.000 0.804 243 K HN 0.395 nan 8.250 nan 0.000 0.496 244 T N 1.707 116.171 114.554 -0.150 0.000 0.559 244 T HA -0.175 4.171 4.350 -0.007 0.000 0.772 244 T C -0.240 174.394 174.700 -0.111 0.000 0.992 244 T CA 0.818 62.851 62.100 -0.111 0.000 4.066 244 T CB -0.182 68.661 68.868 -0.042 0.000 2.296 244 T HN 0.468 nan 8.240 nan 0.000 0.396 245 R N 0.000 120.422 120.500 -0.130 0.000 2.786 245 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 245 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 245 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535