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 2q6l_1_A DATA FIRST_RESID -1 DATA SEQUENCE GGMQHNLIAF LSDVGSADEA HALCKGVMYG VAPAATIVDI THDVAPFDVR DATA SEQUENCE EGALFLADVP HSFPAHTVIC ATVYPETGTA THTIAVRNEK GQLLVGPNNG DATA SEQUENCE LLSFALDASP AVECHEVLSP DVMNQPVTPT WYSKDIVAAC AAHLAAGTDL DATA SEQUENCE AAVGPRIDPK QIVRLPYASA SEVXXGIRGE VVRIDRAFGN VWTNIPTHLI DATA SEQUENCE XXXXXXXXRL EVKXXXXXXT VLELPFCKTF GEVDEGQPLL YLNSRGRLAL DATA SEQUENCE GLNQSNFIEK WPVVPGDSIT VSP 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.908 174.900 0.013 0.000 0.946 -1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 0 G N -1.287 107.523 108.800 0.016 0.000 2.537 0 G HA2 0.640 4.600 3.960 0.000 0.000 0.273 0 G HA3 0.640 4.600 3.960 0.000 0.000 0.273 0 G C -0.492 174.449 174.900 0.068 0.000 1.189 0 G CA -0.082 45.040 45.100 0.038 0.000 0.881 0 G HN 0.987 nan 8.290 nan 0.000 0.535 1 M N -0.127 119.550 119.600 0.128 0.000 2.378 1 M HA 0.342 4.822 4.480 0.000 0.000 0.289 1 M C -0.357 176.065 176.300 0.203 0.000 1.136 1 M CA -0.611 54.769 55.300 0.133 0.000 0.917 1 M CB 2.322 35.008 32.600 0.144 0.000 1.669 1 M HN 0.584 nan 8.290 nan 0.000 0.461 2 Q N 2.789 122.633 119.800 0.075 0.000 2.289 2 Q HA 0.113 4.453 4.340 0.000 0.000 0.273 2 Q C -1.360 174.648 176.000 0.013 0.000 1.029 2 Q CA 0.682 56.529 55.803 0.073 0.000 0.896 2 Q CB 0.265 29.007 28.738 0.007 0.000 1.182 2 Q HN 0.797 nan 8.270 nan 0.000 0.385 3 H N 3.747 122.856 119.070 0.066 0.000 2.736 3 H HA 0.155 4.711 4.556 0.000 0.000 0.271 3 H C -0.192 175.211 175.328 0.125 0.000 1.184 3 H CA -0.481 55.638 56.048 0.118 0.000 1.378 3 H CB 0.815 30.624 29.762 0.079 0.000 1.428 3 H HN 0.763 nan 8.280 nan 0.000 0.500 4 N N 1.788 120.631 118.700 0.238 0.000 2.512 4 N HA -0.052 4.689 4.740 0.000 0.000 0.183 4 N C -0.333 175.301 175.510 0.208 0.000 1.073 4 N CA 0.318 53.476 53.050 0.180 0.000 0.911 4 N CB 0.307 38.854 38.487 0.100 0.000 0.964 4 N HN 0.267 nan 8.380 nan 0.000 0.447 5 L N 1.323 122.701 121.223 0.258 0.000 2.319 5 L HA 0.485 4.825 4.340 0.000 0.000 0.281 5 L C -1.263 175.681 176.870 0.123 0.000 1.005 5 L CA -0.474 54.481 54.840 0.191 0.000 0.828 5 L CB 1.102 43.272 42.059 0.185 0.000 1.227 5 L HN -0.037 nan 8.230 nan 0.000 0.415 6 I N 5.202 125.820 120.570 0.080 0.000 2.312 6 I HA 0.505 4.675 4.170 0.000 0.000 0.290 6 I C 0.235 176.381 176.117 0.048 0.000 1.008 6 I CA -0.497 60.815 61.300 0.020 0.000 1.226 6 I CB 1.565 39.527 38.000 -0.065 0.000 1.371 6 I HN 0.743 nan 8.210 nan 0.000 0.468 7 A N 7.413 130.220 122.820 -0.022 0.000 2.260 7 A HA 0.533 4.853 4.320 0.000 0.000 0.312 7 A C -0.914 176.699 177.584 0.048 0.000 1.321 7 A CA -0.240 51.746 52.037 -0.085 0.000 0.928 7 A CB 0.208 18.907 19.000 -0.501 0.000 1.158 7 A HN 0.523 nan 8.150 nan 0.000 0.542 8 F N 5.000 124.905 119.950 -0.075 0.000 2.426 8 F HA 0.596 5.123 4.527 0.000 0.000 0.348 8 F C -0.935 174.781 175.800 -0.139 0.000 1.124 8 F CA -1.815 56.163 58.000 -0.037 0.000 1.008 8 F CB 1.516 40.556 39.000 0.067 0.000 1.139 8 F HN 0.413 nan 8.300 nan 0.000 0.452 9 L N 6.788 127.995 121.223 -0.027 0.000 2.385 9 L HA 0.737 5.077 4.340 0.000 0.000 0.273 9 L C -1.016 175.740 176.870 -0.190 0.000 0.990 9 L CA 0.008 54.702 54.840 -0.243 0.000 0.821 9 L CB 1.350 43.382 42.059 -0.045 0.000 1.279 9 L HN 0.795 nan 8.230 nan 0.000 0.412 10 S N 2.445 117.996 115.700 -0.248 0.000 2.752 10 S HA 0.592 5.062 4.470 0.000 0.000 0.284 10 S C -0.508 174.107 174.600 0.025 0.000 1.189 10 S CA -0.107 58.094 58.200 0.003 0.000 0.835 10 S CB 1.906 65.187 63.200 0.135 0.000 1.192 10 S HN 0.672 nan 8.310 nan 0.000 0.506 11 D N 0.077 120.505 120.400 0.047 0.000 2.513 11 D HA 0.086 4.727 4.640 0.000 0.000 0.222 11 D C 1.474 177.747 176.300 -0.045 0.000 1.210 11 D CA 0.469 54.458 54.000 -0.018 0.000 0.825 11 D CB -0.202 40.556 40.800 -0.070 0.000 1.037 11 D HN 0.612 nan 8.370 nan 0.000 0.506 12 V N -2.566 117.353 119.914 0.009 0.000 3.623 12 V HA 0.467 4.588 4.120 0.000 0.000 0.271 12 V C 1.155 177.208 176.094 -0.069 0.000 1.248 12 V CA 0.464 62.749 62.300 -0.025 0.000 1.156 12 V CB -1.036 30.812 31.823 0.042 0.000 0.870 12 V HN 0.416 nan 8.190 nan 0.000 0.453 13 G N 1.197 109.951 108.800 -0.076 0.000 2.855 13 G HA2 -0.156 3.804 3.960 0.000 0.000 0.352 13 G HA3 -0.156 3.804 3.960 0.000 0.000 0.352 13 G C 0.190 174.883 174.900 -0.344 0.000 1.415 13 G CA 0.143 45.164 45.100 -0.131 0.000 0.871 13 G HN 1.591 nan 8.290 nan 0.000 0.543 14 S N -1.347 114.136 115.700 -0.362 0.000 2.663 14 S HA 0.585 5.055 4.470 0.000 0.000 0.243 14 S C 1.628 176.111 174.600 -0.194 0.000 1.009 14 S CA 0.921 58.752 58.200 -0.615 0.000 0.988 14 S CB 1.151 64.074 63.200 -0.462 0.000 0.896 14 S HN 2.053 nan 8.310 nan 0.000 0.502 15 A N 1.896 124.651 122.820 -0.109 0.000 2.218 15 A HA 0.312 4.633 4.320 0.000 0.000 0.209 15 A C 0.878 178.472 177.584 0.016 0.000 1.168 15 A CA 0.676 52.695 52.037 -0.031 0.000 0.804 15 A CB -0.181 18.797 19.000 -0.037 0.000 0.834 15 A HN 0.698 nan 8.150 nan 0.000 0.482 16 D N -2.149 118.280 120.400 0.048 0.000 2.867 16 D HA 0.099 4.739 4.640 0.000 0.000 0.308 16 D C 0.585 176.995 176.300 0.183 0.000 1.202 16 D CA 0.162 54.215 54.000 0.089 0.000 1.035 16 D CB -0.140 40.689 40.800 0.048 0.000 1.427 16 D HN -0.028 nan 8.370 nan 0.000 0.570 17 E N 0.063 120.346 120.200 0.138 0.000 2.442 17 E HA 0.052 4.403 4.350 0.000 0.000 0.195 17 E C 1.581 178.281 176.600 0.166 0.000 1.030 17 E CA 0.672 57.142 56.400 0.118 0.000 0.869 17 E CB -0.273 29.481 29.700 0.091 0.000 0.857 17 E HN 0.448 nan 8.360 nan 0.000 0.505 18 A N 3.131 126.101 122.820 0.250 0.000 1.892 18 A HA -0.269 4.051 4.320 0.000 0.000 0.218 18 A C 2.257 180.109 177.584 0.447 0.000 1.188 18 A CA 2.095 54.367 52.037 0.391 0.000 0.631 18 A CB -1.322 17.794 19.000 0.193 0.000 0.822 18 A HN 0.644 nan 8.150 nan 0.000 0.447 19 H N -1.171 117.967 119.070 0.114 0.000 2.457 19 H HA 0.212 4.768 4.556 0.000 0.000 0.294 19 H C 1.948 177.372 175.328 0.159 0.000 1.064 19 H CA 1.433 57.491 56.048 0.016 0.000 1.330 19 H CB -0.858 28.510 29.762 -0.657 0.000 1.395 19 H HN 0.398 nan 8.280 nan 0.000 0.541 20 A N 1.561 124.064 122.820 -0.528 0.000 2.067 20 A HA 0.121 4.441 4.320 0.000 0.000 0.217 20 A C 2.695 180.242 177.584 -0.062 0.000 1.156 20 A CA 0.438 52.277 52.037 -0.329 0.000 0.683 20 A CB -0.517 18.267 19.000 -0.360 0.000 0.808 20 A HN 0.345 nan 8.150 nan 0.000 0.455 21 L N -0.414 120.813 121.223 0.006 0.000 2.049 21 L HA -0.076 4.265 4.340 0.000 0.000 0.203 21 L C 1.178 177.975 176.870 -0.122 0.000 1.074 21 L CA -0.101 54.725 54.840 -0.023 0.000 0.749 21 L CB -1.120 40.947 42.059 0.014 0.000 0.907 21 L HN 0.251 nan 8.230 nan 0.000 0.439 22 C N 1.276 120.490 119.300 -0.144 0.000 2.354 22 C HA -0.084 4.376 4.460 0.000 0.000 0.388 22 C C 1.622 176.561 174.990 -0.085 0.000 1.441 22 C CA 0.788 59.733 59.018 -0.122 0.000 1.562 22 C CB -0.416 27.411 27.740 0.146 0.000 2.552 22 C HN 0.643 nan 8.230 nan 0.000 0.583 23 K N 0.372 120.654 120.400 -0.197 0.000 7.576 23 K HA -0.191 4.129 4.320 0.000 0.000 0.483 23 K C 1.602 178.160 176.600 -0.071 0.000 0.367 23 K CA 1.275 57.459 56.287 -0.172 0.000 1.965 23 K CB -1.954 30.548 32.500 0.004 0.000 0.620 23 K HN 0.838 nan 8.250 nan 0.000 0.853 24 G N 1.278 110.096 108.800 0.030 0.000 2.513 24 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 24 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 24 G C 1.349 176.250 174.900 0.002 0.000 1.160 24 G CA 1.873 47.016 45.100 0.072 0.000 0.767 24 G HN 0.226 nan 8.290 nan 0.000 0.571 25 V N 0.834 120.693 119.914 -0.092 0.000 2.332 25 V HA -0.223 3.898 4.120 0.000 0.000 0.248 25 V C 2.910 178.911 176.094 -0.156 0.000 1.055 25 V CA 2.187 64.409 62.300 -0.130 0.000 1.038 25 V CB -0.378 31.333 31.823 -0.187 0.000 0.651 25 V HN 0.393 nan 8.190 nan 0.000 0.450 26 M N -1.603 117.858 119.600 -0.231 0.000 2.132 26 M HA -0.166 4.314 4.480 0.000 0.000 0.263 26 M C 2.246 178.386 176.300 -0.266 0.000 1.065 26 M CA 2.003 57.116 55.300 -0.312 0.000 1.122 26 M CB -0.414 31.916 32.600 -0.450 0.000 1.365 26 M HN 0.345 nan 8.290 nan 0.000 0.411 27 Y N -0.151 120.091 120.300 -0.096 0.000 2.352 27 Y HA -0.039 4.511 4.550 0.000 0.000 0.292 27 Y C 2.530 178.383 175.900 -0.079 0.000 1.136 27 Y CA 1.230 59.287 58.100 -0.072 0.000 1.227 27 Y CB -1.333 37.098 38.460 -0.048 0.000 0.991 27 Y HN 0.242 nan 8.280 nan 0.000 0.545 28 G N -0.541 108.287 108.800 0.047 0.000 2.421 28 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 28 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 28 G C 1.769 176.632 174.900 -0.061 0.000 1.171 28 G CA 1.403 46.497 45.100 -0.009 0.000 0.775 28 G HN 0.279 nan 8.290 nan 0.000 0.543 29 V N 0.739 120.570 119.914 -0.139 0.000 2.302 29 V HA 0.293 4.413 4.120 0.000 0.000 0.243 29 V C 1.661 177.646 176.094 -0.182 0.000 1.036 29 V CA 1.563 63.712 62.300 -0.252 0.000 1.020 29 V CB -0.316 31.198 31.823 -0.514 0.000 0.657 29 V HN 0.454 nan 8.190 nan 0.000 0.453 30 A N -0.034 122.705 122.820 -0.136 0.000 2.536 30 A HA 0.628 4.949 4.320 0.000 0.000 0.329 30 A C -1.868 175.733 177.584 0.028 0.000 1.321 30 A CA -1.123 50.875 52.037 -0.066 0.000 0.804 30 A CB 0.792 19.741 19.000 -0.084 0.000 1.126 30 A HN 0.275 nan 8.150 nan 0.000 0.480 31 P HA -0.107 nan 4.420 nan 0.000 0.218 31 P C 1.460 178.836 177.300 0.127 0.000 1.149 31 P CA 1.719 64.886 63.100 0.111 0.000 0.817 31 P CB 0.359 32.085 31.700 0.044 0.000 0.785 32 A N -0.727 122.140 122.820 0.079 0.000 2.206 32 A HA 0.346 4.666 4.320 0.000 0.000 0.211 32 A C 1.286 178.928 177.584 0.097 0.000 1.158 32 A CA 0.341 52.420 52.037 0.071 0.000 0.761 32 A CB -1.105 17.918 19.000 0.038 0.000 0.801 32 A HN 0.229 nan 8.150 nan 0.000 0.473 33 A N 0.004 122.889 122.820 0.108 0.000 2.445 33 A HA 0.480 4.800 4.320 0.000 0.000 0.242 33 A C 0.287 177.960 177.584 0.149 0.000 1.075 33 A CA 0.309 52.397 52.037 0.085 0.000 0.777 33 A CB -0.094 18.898 19.000 -0.013 0.000 1.013 33 A HN 0.245 nan 8.150 nan 0.000 0.493 34 T N 3.315 117.947 114.554 0.129 0.000 2.770 34 T HA 0.459 4.809 4.350 0.000 0.000 0.297 34 T C -0.046 174.729 174.700 0.125 0.000 0.997 34 T CA 0.104 62.300 62.100 0.159 0.000 0.949 34 T CB -0.017 68.944 68.868 0.154 0.000 0.941 34 T HN 0.422 nan 8.240 nan 0.000 0.457 35 I N 3.472 124.113 120.570 0.119 0.000 2.342 35 I HA 0.413 4.583 4.170 0.000 0.000 0.291 35 I C -0.288 175.939 176.117 0.184 0.000 1.010 35 I CA -0.802 60.550 61.300 0.087 0.000 1.308 35 I CB 1.098 39.079 38.000 -0.032 0.000 1.400 35 I HN 0.232 nan 8.210 nan 0.000 0.488 36 V N 5.035 125.072 119.914 0.205 0.000 2.531 36 V HA 0.252 4.373 4.120 0.000 0.000 0.301 36 V C -0.489 175.743 176.094 0.229 0.000 1.034 36 V CA -0.911 61.527 62.300 0.231 0.000 0.865 36 V CB 1.882 33.873 31.823 0.280 0.000 0.995 36 V HN 0.579 nan 8.190 nan 0.000 0.424 37 D N 3.673 124.200 120.400 0.211 0.000 2.390 37 D HA 0.334 4.974 4.640 0.000 0.000 0.249 37 D C 0.945 177.258 176.300 0.021 0.000 1.144 37 D CA 0.082 54.140 54.000 0.096 0.000 0.880 37 D CB 2.146 43.024 40.800 0.130 0.000 1.182 37 D HN 0.361 nan 8.370 nan 0.000 0.451 38 I N 0.623 121.141 120.570 -0.088 0.000 2.188 38 I HA -0.091 4.079 4.170 0.000 0.000 0.237 38 I C 1.369 177.404 176.117 -0.138 0.000 1.073 38 I CA 0.943 62.200 61.300 -0.071 0.000 1.359 38 I CB 0.233 38.181 38.000 -0.086 0.000 1.083 38 I HN 0.336 nan 8.210 nan 0.000 0.412 39 T N -2.239 112.158 114.554 -0.262 0.000 2.775 39 T HA 0.285 4.635 4.350 0.000 0.000 0.320 39 T C -0.468 173.949 174.700 -0.472 0.000 1.597 39 T CA -0.609 61.326 62.100 -0.275 0.000 1.022 39 T CB 0.790 69.547 68.868 -0.185 0.000 1.485 39 T HN 0.181 nan 8.240 nan 0.000 0.494 40 H N 0.827 119.810 119.070 -0.145 0.000 2.893 40 H HA 0.262 4.819 4.556 0.000 0.000 0.270 40 H C -0.069 175.191 175.328 -0.113 0.000 1.095 40 H CA -0.102 55.838 56.048 -0.180 0.000 1.186 40 H CB 0.794 30.378 29.762 -0.296 0.000 1.562 40 H HN 0.516 nan 8.280 nan 0.000 0.536 41 D N 1.933 122.338 120.400 0.008 0.000 2.690 41 D HA 0.075 4.715 4.640 0.000 0.000 0.236 41 D C 0.277 176.627 176.300 0.083 0.000 1.218 41 D CA 0.036 54.043 54.000 0.012 0.000 0.829 41 D CB 0.923 41.713 40.800 -0.017 0.000 1.009 41 D HN -0.003 nan 8.370 nan 0.000 0.482 42 V N 1.536 121.510 119.914 0.100 0.000 2.572 42 V HA 0.156 4.276 4.120 0.000 0.000 0.291 42 V C 1.065 177.143 176.094 -0.027 0.000 1.039 42 V CA -0.864 61.487 62.300 0.085 0.000 1.055 42 V CB 0.825 32.665 31.823 0.029 0.000 0.969 42 V HN 0.280 nan 8.190 nan 0.000 0.482 43 A N 8.188 130.979 122.820 -0.048 0.000 2.587 43 A HA 0.236 4.556 4.320 0.000 0.000 0.233 43 A C -2.074 175.400 177.584 -0.183 0.000 1.049 43 A CA -0.616 51.364 52.037 -0.095 0.000 0.754 43 A CB -0.624 18.336 19.000 -0.066 0.000 0.977 43 A HN 0.732 nan 8.150 nan 0.000 0.509 44 P HA 0.130 nan 4.420 nan 0.000 0.260 44 P C 0.070 176.942 177.300 -0.712 0.000 1.172 44 P CA 0.635 63.271 63.100 -0.773 0.000 0.760 44 P CB -0.233 30.839 31.700 -1.048 0.000 0.773 45 F N 0.135 120.088 119.950 0.004 0.000 2.778 45 F HA -0.258 4.270 4.527 0.000 0.000 0.399 45 F C 0.718 176.513 175.800 -0.010 0.000 0.604 45 F CA 0.613 58.616 58.000 0.005 0.000 1.106 45 F CB -2.417 36.583 39.000 0.001 0.000 1.643 45 F HN 0.292 nan 8.300 nan 0.000 0.290 46 D N 1.860 122.293 120.400 0.054 0.000 2.441 46 D HA 0.324 4.965 4.640 0.000 0.000 0.243 46 D C 1.256 177.541 176.300 -0.026 0.000 1.257 46 D CA 0.391 54.398 54.000 0.011 0.000 1.027 46 D CB 0.710 41.485 40.800 -0.042 0.000 1.084 46 D HN 0.088 nan 8.370 nan 0.000 0.514 47 V N 4.378 124.291 119.914 -0.001 0.000 2.427 47 V HA -0.203 3.917 4.120 0.000 0.000 0.248 47 V C 2.585 178.637 176.094 -0.070 0.000 1.051 47 V CA 1.536 63.815 62.300 -0.035 0.000 1.048 47 V CB -0.447 31.358 31.823 -0.029 0.000 0.666 47 V HN 0.491 nan 8.190 nan 0.000 0.456 48 R N 0.308 120.783 120.500 -0.042 0.000 2.073 48 R HA -0.237 4.103 4.340 0.000 0.000 0.234 48 R C 2.411 178.689 176.300 -0.035 0.000 1.134 48 R CA 2.219 58.319 56.100 -0.001 0.000 0.952 48 R CB -0.313 30.018 30.300 0.052 0.000 0.850 48 R HN 0.656 nan 8.270 nan 0.000 0.433 49 E N -0.916 119.192 120.200 -0.154 0.000 2.051 49 E HA -0.152 4.198 4.350 0.000 0.000 0.192 49 E C 1.844 178.051 176.600 -0.655 0.000 0.991 49 E CA 1.389 57.540 56.400 -0.415 0.000 0.799 49 E CB -0.336 29.097 29.700 -0.444 0.000 0.748 49 E HN 0.552 nan 8.360 nan 0.000 0.449 50 G N 0.724 109.300 108.800 -0.373 0.000 2.446 50 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 50 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 50 G C 1.663 176.517 174.900 -0.076 0.000 1.168 50 G CA 1.102 46.080 45.100 -0.203 0.000 0.771 50 G HN 0.432 nan 8.290 nan 0.000 0.551 51 A N 0.359 123.138 122.820 -0.069 0.000 1.933 51 A HA 0.106 4.426 4.320 0.000 0.000 0.218 51 A C 2.439 180.188 177.584 0.276 0.000 1.175 51 A CA 1.288 53.312 52.037 -0.022 0.000 0.628 51 A CB -0.360 18.459 19.000 -0.302 0.000 0.814 51 A HN 0.369 nan 8.150 nan 0.000 0.444 52 L N -1.678 119.723 121.223 0.295 0.000 2.093 52 L HA -0.116 4.225 4.340 0.000 0.000 0.208 52 L C 2.220 179.310 176.870 0.366 0.000 1.085 52 L CA 0.795 55.839 54.840 0.339 0.000 0.755 52 L CB -0.428 41.740 42.059 0.181 0.000 0.904 52 L HN 0.328 nan 8.230 nan 0.000 0.435 53 F N -0.255 119.783 119.950 0.146 0.000 2.293 53 F HA -0.101 4.426 4.527 0.000 0.000 0.300 53 F C 2.144 178.000 175.800 0.094 0.000 1.086 53 F CA 0.784 58.844 58.000 0.101 0.000 1.375 53 F CB -0.754 38.272 39.000 0.044 0.000 1.045 53 F HN 0.020 nan 8.300 nan 0.000 0.516 54 L N -1.065 120.322 121.223 0.273 0.000 2.446 54 L HA 0.055 4.395 4.340 0.000 0.000 0.219 54 L C 2.522 179.488 176.870 0.160 0.000 1.116 54 L CA 0.540 55.476 54.840 0.160 0.000 0.844 54 L CB -0.717 41.398 42.059 0.093 0.000 0.970 54 L HN 0.041 nan 8.230 nan 0.000 0.457 55 A N 0.372 123.320 122.820 0.213 0.000 1.873 55 A HA -0.311 4.010 4.320 0.000 0.000 0.218 55 A C 1.843 179.510 177.584 0.139 0.000 1.193 55 A CA 2.430 54.573 52.037 0.178 0.000 0.629 55 A CB -0.577 18.517 19.000 0.155 0.000 0.826 55 A HN 0.372 nan 8.150 nan 0.000 0.447 56 D N -1.591 118.906 120.400 0.161 0.000 2.328 56 D HA 0.162 4.802 4.640 0.000 0.000 0.226 56 D C 1.485 177.915 176.300 0.218 0.000 1.066 56 D CA 0.331 54.431 54.000 0.168 0.000 0.861 56 D CB 0.185 41.086 40.800 0.168 0.000 0.912 56 D HN 0.149 nan 8.370 nan 0.000 0.521 57 V N 1.205 121.227 119.914 0.179 0.000 2.283 57 V HA -0.097 4.023 4.120 0.000 0.000 0.243 57 V C -0.604 175.608 176.094 0.198 0.000 1.039 57 V CA 1.388 63.786 62.300 0.164 0.000 1.016 57 V CB -1.246 30.551 31.823 -0.044 0.000 0.650 57 V HN 0.205 nan 8.190 nan 0.000 0.449 58 P HA -0.226 nan 4.420 nan 0.000 0.216 58 P C 1.675 179.084 177.300 0.182 0.000 1.154 58 P CA 1.768 64.948 63.100 0.133 0.000 0.865 58 P CB -0.193 31.570 31.700 0.105 0.000 0.789 59 H N -1.001 118.136 119.070 0.111 0.000 2.372 59 H HA 0.048 4.604 4.556 0.000 0.000 0.301 59 H C 1.619 177.009 175.328 0.103 0.000 1.065 59 H CA 1.492 57.593 56.048 0.089 0.000 1.364 59 H CB -0.025 29.774 29.762 0.062 0.000 1.406 59 H HN -0.002 nan 8.280 nan 0.000 0.521 60 S N -0.136 115.675 115.700 0.184 0.000 2.428 60 S HA 0.015 4.486 4.470 0.000 0.000 0.230 60 S C 0.296 174.881 174.600 -0.026 0.000 1.014 60 S CA 0.335 58.587 58.200 0.087 0.000 0.957 60 S CB -0.050 63.271 63.200 0.202 0.000 0.784 60 S HN 0.160 nan 8.310 nan 0.000 0.499 61 F N 2.227 122.153 119.950 -0.040 0.000 2.425 61 F HA 0.407 4.935 4.527 0.000 0.000 0.331 61 F C -2.003 173.738 175.800 -0.099 0.000 1.085 61 F CA -2.594 55.370 58.000 -0.061 0.000 1.028 61 F CB 0.968 39.946 39.000 -0.038 0.000 1.177 61 F HN -0.077 nan 8.300 nan 0.000 0.487 62 P HA 0.027 nan 4.420 nan 0.000 0.275 62 P C -0.148 177.105 177.300 -0.078 0.000 1.270 62 P CA -0.021 63.024 63.100 -0.092 0.000 0.791 62 P CB 0.603 32.183 31.700 -0.201 0.000 1.089 63 A N 0.254 123.066 122.820 -0.014 0.000 2.066 63 A HA -0.154 4.166 4.320 0.000 0.000 0.218 63 A C 1.350 178.983 177.584 0.082 0.000 1.157 63 A CA 1.344 53.413 52.037 0.054 0.000 0.670 63 A CB -1.758 17.285 19.000 0.072 0.000 0.804 63 A HN 0.798 nan 8.150 nan 0.000 0.453 64 H N -1.080 118.005 119.070 0.024 0.000 2.813 64 H HA 0.452 5.008 4.556 0.000 0.000 0.312 64 H C -0.547 174.890 175.328 0.181 0.000 1.228 64 H CA 0.329 56.338 56.048 -0.066 0.000 1.154 64 H CB -0.891 28.790 29.762 -0.135 0.000 1.418 64 H HN 0.038 nan 8.280 nan 0.000 0.525 65 T N 0.983 115.631 114.554 0.157 0.000 2.824 65 T HA 0.378 4.729 4.350 0.000 0.000 0.280 65 T C -0.222 174.543 174.700 0.109 0.000 0.995 65 T CA -0.853 61.310 62.100 0.106 0.000 1.009 65 T CB 2.013 70.914 68.868 0.055 0.000 0.955 65 T HN 0.189 nan 8.240 nan 0.000 0.452 66 V N 4.537 124.478 119.914 0.045 0.000 2.333 66 V HA 0.344 4.464 4.120 0.000 0.000 0.274 66 V C 0.198 176.256 176.094 -0.061 0.000 1.028 66 V CA -0.719 61.557 62.300 -0.040 0.000 0.851 66 V CB 0.468 32.261 31.823 -0.049 0.000 1.000 66 V HN 0.811 nan 8.190 nan 0.000 0.456 67 I N 4.741 125.265 120.570 -0.077 0.000 2.347 67 I HA 0.133 4.303 4.170 0.000 0.000 0.294 67 I C 0.458 176.555 176.117 -0.034 0.000 1.090 67 I CA 0.245 61.493 61.300 -0.086 0.000 1.314 67 I CB 0.475 38.416 38.000 -0.098 0.000 1.423 67 I HN 0.631 nan 8.210 nan 0.000 0.503 68 C N 7.757 127.061 119.300 0.007 0.000 2.135 68 C HA 0.701 5.161 4.460 0.000 0.000 0.345 68 C C 0.834 175.937 174.990 0.188 0.000 1.067 68 C CA -0.556 58.502 59.018 0.065 0.000 1.517 68 C CB -1.432 26.296 27.740 -0.020 0.000 1.923 68 C HN 0.786 nan 8.230 nan 0.000 0.466 69 A N 4.524 127.416 122.820 0.119 0.000 2.290 69 A HA 0.666 4.986 4.320 0.000 0.000 0.310 69 A C 0.670 178.347 177.584 0.155 0.000 1.202 69 A CA -0.104 52.003 52.037 0.116 0.000 0.837 69 A CB 0.633 19.656 19.000 0.037 0.000 1.139 69 A HN 0.788 nan 8.150 nan 0.000 0.509 70 T N 1.906 116.576 114.554 0.195 0.000 3.460 70 T HA 0.146 4.496 4.350 0.000 0.000 0.304 70 T C -0.338 174.511 174.700 0.249 0.000 0.991 70 T CA 0.054 62.324 62.100 0.284 0.000 0.975 70 T CB -0.059 69.094 68.868 0.476 0.000 1.196 70 T HN 0.735 nan 8.240 nan 0.000 0.490 71 V N 2.323 122.327 119.914 0.149 0.000 2.356 71 V HA 0.478 4.598 4.120 0.000 0.000 0.258 71 V C -1.071 175.135 176.094 0.187 0.000 1.065 71 V CA -0.161 62.225 62.300 0.144 0.000 0.935 71 V CB 0.124 31.985 31.823 0.064 0.000 1.061 71 V HN 0.644 nan 8.190 nan 0.000 0.484 72 Y N 8.930 129.310 120.300 0.135 0.000 2.511 72 Y HA 0.449 4.999 4.550 0.000 0.000 0.356 72 Y C -1.563 174.407 175.900 0.116 0.000 1.002 72 Y CA -1.901 56.278 58.100 0.131 0.000 1.127 72 Y CB 1.890 40.456 38.460 0.177 0.000 1.137 72 Y HN 0.617 nan 8.280 nan 0.000 0.652 73 P HA -0.124 nan 4.420 nan 0.000 0.230 73 P C 0.154 177.525 177.300 0.117 0.000 1.158 73 P CA 1.165 64.397 63.100 0.220 0.000 0.769 73 P CB 0.360 32.169 31.700 0.183 0.000 0.807 74 E N -0.584 119.756 120.200 0.233 0.000 2.403 74 E HA 0.040 4.390 4.350 0.000 0.000 0.188 74 E C 0.636 177.213 176.600 -0.040 0.000 1.056 74 E CA -0.054 56.430 56.400 0.139 0.000 0.892 74 E CB -0.703 29.120 29.700 0.206 0.000 1.049 74 E HN 0.066 nan 8.360 nan 0.000 0.465 75 T N -0.199 114.175 114.554 -0.300 0.000 2.905 75 T HA 0.193 4.543 4.350 0.000 0.000 0.299 75 T C 1.315 175.509 174.700 -0.844 0.000 1.024 75 T CA 1.238 62.806 62.100 -0.885 0.000 1.151 75 T CB 0.184 68.688 68.868 -0.605 0.000 0.987 75 T HN 0.538 nan 8.240 nan 0.000 0.535 76 G N 3.262 111.120 108.800 -1.570 0.000 2.148 76 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 76 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 76 G C 0.365 175.060 174.900 -0.342 0.000 0.981 76 G CA 1.022 45.576 45.100 -0.911 0.000 0.670 76 G HN 1.410 nan 8.290 nan 0.000 0.528 77 T N -3.943 110.459 114.554 -0.254 0.000 2.819 77 T HA 0.801 5.151 4.350 0.000 0.000 0.271 77 T C 1.715 176.420 174.700 0.010 0.000 0.986 77 T CA 0.580 62.634 62.100 -0.076 0.000 0.989 77 T CB 1.277 70.106 68.868 -0.064 0.000 1.396 77 T HN 1.271 nan 8.240 nan 0.000 0.597 78 A N 0.433 123.240 122.820 -0.022 0.000 2.066 78 A HA 0.200 4.520 4.320 0.000 0.000 0.218 78 A C 1.638 179.050 177.584 -0.286 0.000 1.157 78 A CA 1.272 53.253 52.037 -0.093 0.000 0.670 78 A CB -1.332 17.620 19.000 -0.079 0.000 0.804 78 A HN 1.054 nan 8.150 nan 0.000 0.453 79 T N 0.319 114.808 114.554 -0.107 0.000 2.769 79 T HA 0.314 4.664 4.350 0.000 0.000 0.293 79 T C -0.034 174.732 174.700 0.111 0.000 0.931 79 T CA -0.339 61.719 62.100 -0.070 0.000 1.139 79 T CB -0.378 68.510 68.868 0.033 0.000 0.881 79 T HN 0.520 nan 8.240 nan 0.000 0.532 80 H N 2.334 121.518 119.070 0.190 0.000 2.509 80 H HA 0.401 4.957 4.556 0.000 0.000 0.359 80 H C 0.846 176.285 175.328 0.186 0.000 1.253 80 H CA -0.993 55.186 56.048 0.218 0.000 1.373 80 H CB 0.845 30.680 29.762 0.122 0.000 1.555 80 H HN 0.546 nan 8.280 nan 0.000 0.586 81 T N 2.381 117.146 114.554 0.351 0.000 2.889 81 T HA 0.356 4.706 4.350 0.000 0.000 0.291 81 T C 0.259 175.025 174.700 0.110 0.000 0.995 81 T CA -0.550 61.661 62.100 0.185 0.000 1.092 81 T CB 0.124 69.117 68.868 0.209 0.000 0.954 81 T HN 0.405 nan 8.240 nan 0.000 0.506 82 I N -0.534 120.067 120.570 0.053 0.000 2.740 82 I HA 0.916 5.086 4.170 0.000 0.000 0.303 82 I C -0.522 175.611 176.117 0.027 0.000 1.044 82 I CA -1.553 59.772 61.300 0.042 0.000 1.064 82 I CB 1.982 39.998 38.000 0.027 0.000 1.249 82 I HN 0.604 nan 8.210 nan 0.000 0.433 83 A N 4.816 127.659 122.820 0.039 0.000 2.331 83 A HA 0.836 5.156 4.320 0.000 0.000 0.320 83 A C -0.810 176.796 177.584 0.037 0.000 1.138 83 A CA -0.601 51.450 52.037 0.022 0.000 0.790 83 A CB 1.504 20.509 19.000 0.007 0.000 1.206 83 A HN 0.572 nan 8.150 nan 0.000 0.470 84 V N 2.074 121.993 119.914 0.008 0.000 2.735 84 V HA 0.606 4.726 4.120 0.000 0.000 0.310 84 V C 0.043 176.134 176.094 -0.004 0.000 1.061 84 V CA -0.746 61.561 62.300 0.013 0.000 0.913 84 V CB 1.955 33.778 31.823 0.000 0.000 1.005 84 V HN 0.960 nan 8.190 nan 0.000 0.428 85 R N 3.791 124.299 120.500 0.014 0.000 2.343 85 R HA 0.453 4.793 4.340 0.000 0.000 0.320 85 R C 0.118 176.432 176.300 0.023 0.000 0.956 85 R CA -0.381 55.724 56.100 0.009 0.000 0.836 85 R CB 0.918 31.231 30.300 0.023 0.000 1.151 85 R HN 1.023 nan 8.270 nan 0.000 0.450 86 N N 1.637 120.352 118.700 0.026 0.000 2.476 86 N HA 0.034 4.774 4.740 0.000 0.000 0.287 86 N C -0.004 175.532 175.510 0.043 0.000 1.262 86 N CA -0.787 52.282 53.050 0.032 0.000 0.980 86 N CB 0.957 39.463 38.487 0.032 0.000 1.163 86 N HN 0.544 nan 8.380 nan 0.000 0.592 87 E N -0.470 119.754 120.200 0.041 0.000 2.268 87 E HA -0.132 4.218 4.350 0.000 0.000 0.195 87 E C 1.511 178.141 176.600 0.049 0.000 0.995 87 E CA 0.829 57.254 56.400 0.042 0.000 0.836 87 E CB 0.090 29.812 29.700 0.036 0.000 0.763 87 E HN 0.531 nan 8.360 nan 0.000 0.491 88 K N -0.975 119.459 120.400 0.057 0.000 2.296 88 K HA -0.057 4.263 4.320 0.000 0.000 0.200 88 K C 1.057 177.703 176.600 0.076 0.000 1.048 88 K CA 0.927 57.251 56.287 0.062 0.000 0.966 88 K CB 0.320 32.860 32.500 0.065 0.000 0.754 88 K HN 0.231 nan 8.250 nan 0.000 0.466 89 G N 0.428 109.282 108.800 0.090 0.000 2.218 89 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 89 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 89 G C -0.379 174.650 174.900 0.216 0.000 0.994 89 G CA -0.135 45.047 45.100 0.136 0.000 0.637 89 G HN 0.384 nan 8.290 nan 0.000 0.505 90 Q N -0.097 119.792 119.800 0.149 0.000 2.421 90 Q HA 0.553 4.893 4.340 0.000 0.000 0.255 90 Q C -0.197 175.801 176.000 -0.003 0.000 1.013 90 Q CA 0.001 55.881 55.803 0.128 0.000 0.895 90 Q CB 0.885 29.670 28.738 0.077 0.000 1.271 90 Q HN 0.235 nan 8.270 nan 0.000 0.460 91 L N 2.622 123.759 121.223 -0.142 0.000 2.325 91 L HA 0.547 4.887 4.340 0.000 0.000 0.278 91 L C -0.767 176.038 176.870 -0.108 0.000 1.023 91 L CA -0.159 54.563 54.840 -0.197 0.000 0.811 91 L CB 1.416 43.231 42.059 -0.407 0.000 1.249 91 L HN 0.479 nan 8.230 nan 0.000 0.431 92 L N 1.527 122.707 121.223 -0.073 0.000 2.431 92 L HA 0.934 5.274 4.340 0.000 0.000 0.266 92 L C -1.104 175.745 176.870 -0.036 0.000 0.978 92 L CA -0.918 53.892 54.840 -0.050 0.000 0.822 92 L CB 2.023 44.061 42.059 -0.035 0.000 1.310 92 L HN 0.161 nan 8.230 nan 0.000 0.409 93 V N 1.091 120.989 119.914 -0.027 0.000 2.588 93 V HA 1.012 5.132 4.120 0.000 0.000 0.304 93 V C 0.332 176.429 176.094 0.005 0.000 1.042 93 V CA -0.032 62.261 62.300 -0.010 0.000 0.877 93 V CB 1.433 33.249 31.823 -0.012 0.000 0.996 93 V HN 1.133 nan 8.190 nan 0.000 0.425 94 G N 4.226 113.024 108.800 -0.003 0.000 2.451 94 G HA2 0.608 4.568 3.960 0.000 0.000 0.292 94 G HA3 0.608 4.568 3.960 0.000 0.000 0.292 94 G C -3.502 171.330 174.900 -0.113 0.000 1.427 94 G CA -0.911 44.170 45.100 -0.031 0.000 0.792 94 G HN 0.470 nan 8.290 nan 0.000 0.498 95 P HA 0.116 nan 4.420 nan 0.000 0.271 95 P C -0.350 176.787 177.300 -0.272 0.000 1.216 95 P CA -0.246 62.511 63.100 -0.573 0.000 0.771 95 P CB 0.865 31.808 31.700 -1.262 0.000 0.864 96 N N 3.209 121.817 118.700 -0.155 0.000 3.193 96 N HA -0.055 4.685 4.740 0.000 0.000 0.312 96 N C 0.290 175.744 175.510 -0.094 0.000 1.261 96 N CA -0.022 52.978 53.050 -0.084 0.000 1.208 96 N CB -1.166 37.312 38.487 -0.015 0.000 1.471 96 N HN 0.295 nan 8.380 nan 0.000 0.548 97 N N -0.400 118.224 118.700 -0.128 0.000 2.160 97 N HA 0.204 4.944 4.740 0.000 0.000 0.226 97 N C 0.902 176.353 175.510 -0.099 0.000 1.256 97 N CA 0.176 53.166 53.050 -0.100 0.000 0.890 97 N CB 0.295 38.721 38.487 -0.101 0.000 1.116 97 N HN 0.159 nan 8.380 nan 0.000 0.517 98 G N 0.251 108.979 108.800 -0.120 0.000 2.184 98 G HA2 -0.270 3.691 3.960 0.000 0.000 0.206 98 G HA3 -0.270 3.691 3.960 0.000 0.000 0.206 98 G C 0.576 175.348 174.900 -0.214 0.000 0.995 98 G CA 0.232 45.237 45.100 -0.158 0.000 0.651 98 G HN 0.289 nan 8.290 nan 0.000 0.511 99 L N 0.710 121.832 121.223 -0.168 0.000 2.131 99 L HA 0.304 4.644 4.340 0.000 0.000 0.210 99 L C 2.260 179.035 176.870 -0.160 0.000 1.092 99 L CA 2.222 56.969 54.840 -0.155 0.000 0.759 99 L CB -0.292 41.701 42.059 -0.109 0.000 0.903 99 L HN 0.398 nan 8.230 nan 0.000 0.435 100 L N -1.450 119.687 121.223 -0.143 0.000 2.611 100 L HA 0.090 4.430 4.340 0.000 0.000 0.229 100 L C 2.098 178.887 176.870 -0.136 0.000 1.137 100 L CA -0.055 54.721 54.840 -0.106 0.000 0.901 100 L CB -0.399 41.619 42.059 -0.067 0.000 1.098 100 L HN 0.099 nan 8.230 nan 0.000 0.456 101 S N 0.665 116.207 115.700 -0.265 0.000 2.369 101 S HA -0.179 4.291 4.470 0.000 0.000 0.225 101 S C 1.623 176.126 174.600 -0.161 0.000 1.043 101 S CA 1.784 59.795 58.200 -0.314 0.000 1.074 101 S CB -0.265 62.565 63.200 -0.617 0.000 0.962 101 S HN 0.366 nan 8.310 nan 0.000 0.433 102 F N 1.347 121.281 119.950 -0.026 0.000 2.456 102 F HA 0.320 4.847 4.527 0.001 0.000 0.298 102 F C 2.384 178.166 175.800 -0.031 0.000 1.104 102 F CA -0.273 57.696 58.000 -0.051 0.000 1.435 102 F CB -1.256 37.710 39.000 -0.057 0.000 1.078 102 F HN 0.169 nan 8.300 nan 0.000 0.546 103 A N 0.346 123.238 122.820 0.120 0.000 1.930 103 A HA -0.067 4.253 4.320 0.000 0.000 0.217 103 A C 2.187 179.802 177.584 0.053 0.000 1.175 103 A CA 1.179 53.261 52.037 0.076 0.000 0.627 103 A CB -0.985 18.038 19.000 0.038 0.000 0.815 103 A HN 0.385 nan 8.150 nan 0.000 0.443 104 L N -0.698 120.545 121.223 0.033 0.000 2.313 104 L HA -0.092 4.248 4.340 0.000 0.000 0.214 104 L C 1.624 178.516 176.870 0.035 0.000 1.119 104 L CA 0.705 55.560 54.840 0.024 0.000 0.809 104 L CB -0.459 41.602 42.059 0.003 0.000 0.933 104 L HN 0.233 nan 8.230 nan 0.000 0.449 105 D N 0.543 120.976 120.400 0.055 0.000 2.144 105 D HA -0.127 4.514 4.640 0.000 0.000 0.200 105 D C 2.257 178.570 176.300 0.023 0.000 0.978 105 D CA 1.375 55.400 54.000 0.041 0.000 0.833 105 D CB 0.056 40.885 40.800 0.048 0.000 0.961 105 D HN 0.270 nan 8.370 nan 0.000 0.470 106 A N -0.382 122.459 122.820 0.035 0.000 1.855 106 A HA -0.006 4.314 4.320 0.000 0.000 0.215 106 A C 1.387 178.997 177.584 0.044 0.000 1.191 106 A CA 1.073 53.131 52.037 0.035 0.000 0.613 106 A CB -0.031 19.005 19.000 0.060 0.000 0.829 106 A HN 0.164 nan 8.150 nan 0.000 0.442 107 S N 0.133 115.862 115.700 0.048 0.000 2.789 107 S HA 0.564 5.034 4.470 0.000 0.000 0.286 107 S C -3.059 171.561 174.600 0.034 0.000 1.153 107 S CA -1.755 56.472 58.200 0.045 0.000 1.084 107 S CB 1.091 64.326 63.200 0.057 0.000 1.036 107 S HN 0.041 nan 8.310 nan 0.000 0.484 108 P HA 0.239 nan 4.420 nan 0.000 0.271 108 P C -1.010 176.302 177.300 0.020 0.000 1.233 108 P CA -0.333 62.780 63.100 0.021 0.000 0.789 108 P CB 0.404 32.115 31.700 0.018 0.000 0.951 109 A N 1.868 124.696 122.820 0.013 0.000 2.409 109 A HA 0.210 4.531 4.320 0.000 0.000 0.267 109 A C 1.159 178.751 177.584 0.013 0.000 1.127 109 A CA -0.092 51.952 52.037 0.012 0.000 0.795 109 A CB -0.470 18.532 19.000 0.003 0.000 1.061 109 A HN 0.402 nan 8.150 nan 0.000 0.502 110 V N 2.127 122.053 119.914 0.020 0.000 2.949 110 V HA 0.135 4.255 4.120 0.000 0.000 0.245 110 V C 0.888 176.995 176.094 0.022 0.000 1.086 110 V CA 1.550 63.863 62.300 0.022 0.000 1.097 110 V CB -0.200 31.641 31.823 0.030 0.000 0.762 110 V HN 0.916 nan 8.190 nan 0.000 0.470 111 E N -0.763 119.455 120.200 0.030 0.000 2.321 111 E HA 0.482 4.832 4.350 0.000 0.000 0.278 111 E C -1.791 174.839 176.600 0.050 0.000 0.902 111 E CA -0.459 55.966 56.400 0.042 0.000 0.758 111 E CB 2.110 31.866 29.700 0.093 0.000 1.213 111 E HN 0.417 nan 8.360 nan 0.000 0.426 112 C N 2.310 121.604 119.300 -0.010 0.000 2.898 112 C HA 0.729 5.189 4.460 0.000 0.000 0.304 112 C C -0.698 174.203 174.990 -0.148 0.000 1.237 112 C CA -0.920 58.096 59.018 -0.005 0.000 1.529 112 C CB 1.011 28.737 27.740 -0.023 0.000 2.021 112 C HN 0.716 nan 8.230 nan 0.000 0.474 113 H N -0.225 118.838 119.070 -0.012 0.000 2.996 113 H HA 0.369 4.925 4.556 0.000 0.000 0.368 113 H C -1.045 174.276 175.328 -0.013 0.000 1.185 113 H CA -0.329 55.710 56.048 -0.015 0.000 1.160 113 H CB 2.005 31.753 29.762 -0.024 0.000 1.820 113 H HN 0.731 nan 8.280 nan 0.000 0.547 114 E N 1.558 121.809 120.200 0.086 0.000 2.313 114 E HA 0.187 4.537 4.350 0.000 0.000 0.276 114 E C -0.343 176.268 176.600 0.017 0.000 1.031 114 E CA -0.594 55.834 56.400 0.046 0.000 0.857 114 E CB 1.652 31.357 29.700 0.009 0.000 1.040 114 E HN 0.156 nan 8.360 nan 0.000 0.408 115 V N 5.479 125.397 119.914 0.006 0.000 2.352 115 V HA -0.009 4.111 4.120 0.000 0.000 0.253 115 V C 0.375 176.418 176.094 -0.085 0.000 1.083 115 V CA 0.280 62.562 62.300 -0.030 0.000 0.993 115 V CB 0.298 32.113 31.823 -0.014 0.000 1.111 115 V HN 0.636 nan 8.190 nan 0.000 0.490 116 L N 3.398 124.558 121.223 -0.104 0.000 2.803 116 L HA 0.298 4.639 4.340 0.000 0.000 0.246 116 L C 1.387 178.192 176.870 -0.109 0.000 1.100 116 L CA 0.908 55.666 54.840 -0.136 0.000 0.919 116 L CB 0.447 42.411 42.059 -0.159 0.000 1.285 116 L HN 0.606 nan 8.230 nan 0.000 0.522 117 S N 1.684 117.324 115.700 -0.100 0.000 2.531 117 S HA 0.174 4.644 4.470 0.000 0.000 0.279 117 S C -1.355 173.176 174.600 -0.114 0.000 1.305 117 S CA -0.979 57.161 58.200 -0.100 0.000 1.058 117 S CB 0.684 63.821 63.200 -0.104 0.000 0.899 117 S HN 0.061 nan 8.310 nan 0.000 0.493 118 P HA 0.010 nan 4.420 nan 0.000 0.229 118 P C 0.358 177.587 177.300 -0.119 0.000 1.160 118 P CA 0.672 63.713 63.100 -0.098 0.000 0.777 118 P CB 0.061 31.719 31.700 -0.070 0.000 0.814 119 D N 0.021 120.337 120.400 -0.140 0.000 2.310 119 D HA -0.074 4.566 4.640 0.000 0.000 0.212 119 D C 1.530 177.611 176.300 -0.366 0.000 0.965 119 D CA 0.921 54.811 54.000 -0.183 0.000 0.879 119 D CB -0.161 40.546 40.800 -0.155 0.000 0.921 119 D HN 0.193 nan 8.370 nan 0.000 0.510 120 V N -2.881 116.810 119.914 -0.372 0.000 3.271 120 V HA 0.357 4.478 4.120 0.000 0.000 0.327 120 V C 0.475 176.450 176.094 -0.199 0.000 1.389 120 V CA -0.301 61.665 62.300 -0.557 0.000 1.156 120 V CB -0.440 31.166 31.823 -0.363 0.000 1.103 120 V HN -0.125 nan 8.190 nan 0.000 0.453 121 M N 1.201 120.721 119.600 -0.133 0.000 2.821 121 M HA 0.490 4.970 4.480 0.000 0.000 0.304 121 M C -0.515 175.768 176.300 -0.029 0.000 1.233 121 M CA -0.522 54.735 55.300 -0.072 0.000 0.851 121 M CB 1.856 34.391 32.600 -0.108 0.000 1.723 121 M HN 0.136 nan 8.290 nan 0.000 0.493 122 N N 1.371 120.043 118.700 -0.048 0.000 2.678 122 N HA 0.190 4.930 4.740 0.000 0.000 0.231 122 N C -1.399 174.084 175.510 -0.045 0.000 1.038 122 N CA -0.252 52.771 53.050 -0.045 0.000 0.932 122 N CB 0.576 39.013 38.487 -0.083 0.000 1.176 122 N HN 0.382 nan 8.380 nan 0.000 0.511 123 Q N 2.529 122.310 119.800 -0.030 0.000 2.332 123 Q HA 0.352 4.692 4.340 0.000 0.000 0.263 123 Q C -1.907 174.085 176.000 -0.013 0.000 0.979 123 Q CA -1.111 54.679 55.803 -0.022 0.000 0.885 123 Q CB 0.602 29.328 28.738 -0.019 0.000 1.218 123 Q HN 0.523 nan 8.270 nan 0.000 0.405 124 P HA 0.151 nan 4.420 nan 0.000 0.282 124 P C -1.170 176.137 177.300 0.011 0.000 1.249 124 P CA -0.633 62.469 63.100 0.005 0.000 0.806 124 P CB 1.000 32.710 31.700 0.017 0.000 0.984 125 V N 2.640 122.561 119.914 0.012 0.000 2.455 125 V HA 0.153 4.274 4.120 0.000 0.000 0.273 125 V C -0.146 176.013 176.094 0.109 0.000 1.045 125 V CA 0.068 62.385 62.300 0.028 0.000 0.976 125 V CB -0.042 31.756 31.823 -0.043 0.000 0.993 125 V HN 0.680 nan 8.190 nan 0.000 0.475 126 T N 10.352 124.996 114.554 0.151 0.000 2.814 126 T HA 0.250 4.600 4.350 0.000 0.000 0.297 126 T C -1.775 173.080 174.700 0.259 0.000 0.956 126 T CA -0.692 61.523 62.100 0.193 0.000 1.123 126 T CB 1.196 70.205 68.868 0.235 0.000 0.902 126 T HN 0.649 nan 8.240 nan 0.000 0.528 127 P HA -0.086 nan 4.420 nan 0.000 0.219 127 P C 1.551 178.804 177.300 -0.078 0.000 1.146 127 P CA 0.917 64.060 63.100 0.072 0.000 0.808 127 P CB -0.101 31.608 31.700 0.015 0.000 0.779 128 T N -7.407 107.162 114.554 0.024 0.000 3.100 128 T HA 0.007 4.358 4.350 0.000 0.000 0.253 128 T C 0.388 175.138 174.700 0.084 0.000 1.118 128 T CA 0.052 62.141 62.100 -0.017 0.000 1.058 128 T CB -0.367 68.482 68.868 -0.030 0.000 0.953 128 T HN 0.040 nan 8.240 nan 0.000 0.515 129 W N 1.498 122.819 121.300 0.036 0.000 1.506 129 W HA 0.489 5.149 4.660 0.000 0.000 0.296 129 W C -0.574 176.048 176.519 0.172 0.000 0.847 129 W CA -2.616 54.779 57.345 0.085 0.000 2.203 129 W CB -0.286 29.223 29.460 0.081 0.000 2.219 129 W HN 0.081 nan 8.180 nan 0.000 0.464 130 Y N 0.331 120.697 120.300 0.110 0.000 2.274 130 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 130 Y C 2.491 178.465 175.900 0.124 0.000 1.145 130 Y CA 1.474 59.559 58.100 -0.025 0.000 1.203 130 Y CB -0.924 37.285 38.460 -0.418 0.000 0.984 130 Y HN -0.035 nan 8.280 nan 0.000 0.533 131 S N -0.355 115.612 115.700 0.444 0.000 2.383 131 S HA -0.232 4.238 4.470 0.000 0.000 0.229 131 S C 2.110 176.836 174.600 0.210 0.000 1.030 131 S CA 1.751 60.217 58.200 0.443 0.000 1.002 131 S CB -0.103 63.452 63.200 0.593 0.000 0.829 131 S HN 0.463 nan 8.310 nan 0.000 0.467 132 K N 0.600 120.968 120.400 -0.053 0.000 2.044 132 K HA -0.028 4.292 4.320 0.000 0.000 0.204 132 K C 1.150 177.596 176.600 -0.257 0.000 1.045 132 K CA 1.300 57.342 56.287 -0.409 0.000 0.951 132 K CB -0.024 31.705 32.500 -1.285 0.000 0.738 132 K HN 0.096 nan 8.250 nan 0.000 0.443 133 D N 0.194 120.480 120.400 -0.190 0.000 2.277 133 D HA -0.002 4.638 4.640 0.000 0.000 0.208 133 D C 1.708 177.939 176.300 -0.115 0.000 0.962 133 D CA 0.911 54.829 54.000 -0.137 0.000 0.865 133 D CB 0.392 41.143 40.800 -0.081 0.000 0.939 133 D HN 0.322 nan 8.370 nan 0.000 0.510 134 I N -0.726 119.789 120.570 -0.093 0.000 3.518 134 I HA -0.069 4.101 4.170 0.000 0.000 0.260 134 I C 2.159 178.272 176.117 -0.006 0.000 1.148 134 I CA 0.136 61.381 61.300 -0.092 0.000 1.440 134 I CB -0.022 37.855 38.000 -0.206 0.000 1.485 134 I HN -0.231 nan 8.210 nan 0.000 0.456 135 V N 1.686 121.648 119.914 0.080 0.000 2.237 135 V HA -0.267 3.853 4.120 0.000 0.000 0.245 135 V C 2.732 178.826 176.094 0.000 0.000 1.046 135 V CA 2.357 64.715 62.300 0.096 0.000 1.007 135 V CB -1.160 30.792 31.823 0.215 0.000 0.638 135 V HN 0.483 nan 8.190 nan 0.000 0.445 136 A N -0.106 122.684 122.820 -0.049 0.000 1.898 136 A HA -0.058 4.263 4.320 0.000 0.000 0.216 136 A C 2.409 179.893 177.584 -0.166 0.000 1.181 136 A CA 2.087 54.011 52.037 -0.189 0.000 0.620 136 A CB -0.831 18.007 19.000 -0.270 0.000 0.819 136 A HN 0.583 nan 8.150 nan 0.000 0.442 137 A N -1.080 121.675 122.820 -0.107 0.000 1.877 137 A HA -0.224 4.096 4.320 0.000 0.000 0.216 137 A C 2.421 180.044 177.584 0.065 0.000 1.186 137 A CA 1.715 53.725 52.037 -0.045 0.000 0.620 137 A CB -1.439 17.555 19.000 -0.010 0.000 0.822 137 A HN 0.784 nan 8.150 nan 0.000 0.443 138 C N -0.645 118.680 119.300 0.042 0.000 2.429 138 C HA 0.092 4.552 4.460 0.000 0.000 0.277 138 C C 3.165 178.166 174.990 0.019 0.000 1.262 138 C CA 1.152 60.201 59.018 0.051 0.000 1.733 138 C CB -1.377 26.361 27.740 -0.003 0.000 2.010 138 C HN 0.671 nan 8.230 nan 0.000 0.483 139 A N 0.185 122.981 122.820 -0.040 0.000 1.940 139 A HA 0.082 4.402 4.320 0.000 0.000 0.219 139 A C 2.427 179.957 177.584 -0.090 0.000 1.176 139 A CA 2.201 54.193 52.037 -0.076 0.000 0.631 139 A CB -0.988 17.942 19.000 -0.118 0.000 0.814 139 A HN 0.832 nan 8.150 nan 0.000 0.446 140 A N -1.644 121.101 122.820 -0.126 0.000 1.968 140 A HA -0.094 4.226 4.320 0.000 0.000 0.217 140 A C 2.039 179.529 177.584 -0.158 0.000 1.169 140 A CA 1.279 53.211 52.037 -0.174 0.000 0.638 140 A CB -0.780 18.066 19.000 -0.256 0.000 0.812 140 A HN 0.646 nan 8.150 nan 0.000 0.446 141 H N -0.076 118.950 119.070 -0.073 0.000 2.357 141 H HA -0.017 4.539 4.556 0.000 0.000 0.301 141 H C 2.042 177.343 175.328 -0.044 0.000 1.082 141 H CA 1.722 57.737 56.048 -0.055 0.000 1.342 141 H CB -0.212 29.513 29.762 -0.062 0.000 1.389 141 H HN 0.405 nan 8.280 nan 0.000 0.511 142 L N 0.150 121.410 121.223 0.063 0.000 2.083 142 L HA -0.125 4.215 4.340 0.000 0.000 0.209 142 L C 2.883 179.767 176.870 0.023 0.000 1.083 142 L CA 0.830 55.673 54.840 0.005 0.000 0.752 142 L CB -0.433 41.589 42.059 -0.061 0.000 0.899 142 L HN 0.196 nan 8.230 nan 0.000 0.433 143 A N 0.061 122.889 122.820 0.015 0.000 1.933 143 A HA -0.120 4.200 4.320 0.000 0.000 0.218 143 A C 2.472 180.093 177.584 0.061 0.000 1.175 143 A CA 1.609 53.681 52.037 0.057 0.000 0.628 143 A CB -0.561 18.444 19.000 0.008 0.000 0.814 143 A HN 0.389 nan 8.150 nan 0.000 0.444 144 A N -2.043 120.789 122.820 0.020 0.000 2.066 144 A HA 0.382 4.703 4.320 0.000 0.000 0.218 144 A C 1.717 179.327 177.584 0.043 0.000 1.157 144 A CA 1.558 53.605 52.037 0.017 0.000 0.670 144 A CB -0.568 18.421 19.000 -0.019 0.000 0.804 144 A HN 1.820 nan 8.150 nan 0.000 0.453 145 G N -2.169 106.669 108.800 0.063 0.000 2.155 145 G HA2 -0.108 3.852 3.960 0.000 0.000 0.130 145 G HA3 -0.108 3.852 3.960 0.000 0.000 0.130 145 G C 0.147 175.077 174.900 0.049 0.000 1.027 145 G CA -0.004 45.136 45.100 0.067 0.000 0.705 145 G HN 0.426 nan 8.290 nan 0.000 0.496 146 T N 1.751 116.333 114.554 0.047 0.000 2.888 146 T HA 0.350 4.700 4.350 0.000 0.000 0.301 146 T C 0.320 175.013 174.700 -0.013 0.000 1.001 146 T CA 0.225 62.337 62.100 0.020 0.000 1.147 146 T CB 1.342 70.229 68.868 0.031 0.000 0.931 146 T HN 0.297 nan 8.240 nan 0.000 0.541 147 D N 2.044 122.425 120.400 -0.032 0.000 2.493 147 D HA -0.041 4.599 4.640 0.000 0.000 0.240 147 D C 1.204 177.434 176.300 -0.116 0.000 1.142 147 D CA 0.010 53.975 54.000 -0.058 0.000 0.872 147 D CB 0.557 41.322 40.800 -0.059 0.000 1.173 147 D HN 0.475 nan 8.370 nan 0.000 0.467 148 L N 3.726 124.866 121.223 -0.139 0.000 2.079 148 L HA -0.248 4.092 4.340 0.000 0.000 0.210 148 L C 2.144 178.705 176.870 -0.515 0.000 1.081 148 L CA 1.621 56.318 54.840 -0.239 0.000 0.752 148 L CB -0.217 41.744 42.059 -0.163 0.000 0.896 148 L HN 0.578 nan 8.230 nan 0.000 0.433 149 A N -0.590 121.948 122.820 -0.471 0.000 2.019 149 A HA -0.131 4.189 4.320 0.000 0.000 0.219 149 A C 2.317 179.730 177.584 -0.286 0.000 1.164 149 A CA 1.435 53.170 52.037 -0.502 0.000 0.644 149 A CB -0.553 18.340 19.000 -0.179 0.000 0.805 149 A HN 0.514 nan 8.150 nan 0.000 0.449 150 A N -0.090 122.606 122.820 -0.206 0.000 2.119 150 A HA 0.142 4.462 4.320 0.000 0.000 0.217 150 A C 2.133 179.634 177.584 -0.138 0.000 1.153 150 A CA 1.385 53.339 52.037 -0.139 0.000 0.692 150 A CB -0.873 18.058 19.000 -0.115 0.000 0.799 150 A HN 1.123 nan 8.150 nan 0.000 0.458 151 V N -3.519 116.298 119.914 -0.161 0.000 2.667 151 V HA 0.464 4.584 4.120 0.000 0.000 0.252 151 V C 1.036 177.083 176.094 -0.078 0.000 1.065 151 V CA 1.130 63.358 62.300 -0.120 0.000 1.083 151 V CB -0.941 30.823 31.823 -0.100 0.000 0.692 151 V HN 1.168 nan 8.190 nan 0.000 0.468 152 G N -0.217 108.555 108.800 -0.047 0.000 2.343 152 G HA2 0.323 4.283 3.960 0.000 0.000 0.289 152 G HA3 0.323 4.283 3.960 0.000 0.000 0.289 152 G C -3.457 171.517 174.900 0.123 0.000 1.295 152 G CA -0.286 44.816 45.100 0.004 0.000 0.869 152 G HN 0.256 nan 8.290 nan 0.000 0.522 153 P HA 0.326 nan 4.420 nan 0.000 0.275 153 P C -0.262 177.077 177.300 0.064 0.000 1.228 153 P CA -0.322 62.836 63.100 0.097 0.000 0.786 153 P CB 1.059 32.770 31.700 0.019 0.000 0.927 154 R N 2.391 122.837 120.500 -0.090 0.000 2.590 154 R HA 0.340 4.680 4.340 0.000 0.000 0.274 154 R C 0.286 176.444 176.300 -0.238 0.000 1.061 154 R CA -0.146 55.655 56.100 -0.499 0.000 1.081 154 R CB -0.167 29.879 30.300 -0.422 0.000 0.984 154 R HN 0.549 nan 8.270 nan 0.000 0.448 155 I N -1.063 119.363 120.570 -0.240 0.000 3.002 155 I HA 0.488 4.658 4.170 0.000 0.000 0.310 155 I C -1.076 174.981 176.117 -0.101 0.000 1.087 155 I CA -1.326 59.906 61.300 -0.114 0.000 1.017 155 I CB 2.292 40.258 38.000 -0.056 0.000 1.226 155 I HN 0.420 nan 8.210 nan 0.000 0.443 156 D N 3.981 124.346 120.400 -0.058 0.000 2.341 156 D HA 0.249 4.890 4.640 0.000 0.000 0.245 156 D C -1.845 174.435 176.300 -0.034 0.000 1.106 156 D CA -0.910 53.064 54.000 -0.043 0.000 0.905 156 D CB 1.039 41.822 40.800 -0.027 0.000 1.202 156 D HN 0.399 nan 8.370 nan 0.000 0.426 157 P HA -0.184 nan 4.420 nan 0.000 0.219 157 P C 0.956 178.248 177.300 -0.013 0.000 1.146 157 P CA 1.291 64.380 63.100 -0.019 0.000 0.808 157 P CB 0.065 31.757 31.700 -0.012 0.000 0.779 158 K N 0.019 120.412 120.400 -0.011 0.000 2.365 158 K HA -0.105 4.215 4.320 0.000 0.000 0.199 158 K C 1.662 178.257 176.600 -0.008 0.000 1.045 158 K CA 1.085 57.368 56.287 -0.007 0.000 0.962 158 K CB -0.530 31.967 32.500 -0.004 0.000 0.759 158 K HN 0.151 nan 8.250 nan 0.000 0.469 159 Q N 0.778 120.572 119.800 -0.010 0.000 2.482 159 Q HA 0.151 4.491 4.340 0.000 0.000 0.209 159 Q C -0.055 175.940 176.000 -0.008 0.000 0.961 159 Q CA 0.168 55.968 55.803 -0.006 0.000 0.945 159 Q CB 0.032 28.768 28.738 -0.003 0.000 1.012 159 Q HN 0.388 nan 8.270 nan 0.000 0.515 160 I N 1.415 121.977 120.570 -0.014 0.000 2.379 160 I HA 0.034 4.204 4.170 0.000 0.000 0.290 160 I C -0.048 176.051 176.117 -0.029 0.000 1.063 160 I CA -0.563 60.724 61.300 -0.022 0.000 1.351 160 I CB 0.935 38.920 38.000 -0.025 0.000 1.410 160 I HN -0.183 nan 8.210 nan 0.000 0.505 161 V N 7.900 127.792 119.914 -0.037 0.000 2.540 161 V HA 0.042 4.162 4.120 0.000 0.000 0.297 161 V C 0.562 176.619 176.094 -0.062 0.000 1.024 161 V CA 0.072 62.346 62.300 -0.043 0.000 1.105 161 V CB -0.157 31.637 31.823 -0.049 0.000 0.938 161 V HN 0.592 nan 8.190 nan 0.000 0.482 162 R N 4.838 125.309 120.500 -0.048 0.000 2.562 162 R HA 0.586 4.926 4.340 0.000 0.000 0.298 162 R C -0.775 175.495 176.300 -0.050 0.000 0.961 162 R CA -0.829 55.235 56.100 -0.060 0.000 0.881 162 R CB 1.702 31.992 30.300 -0.016 0.000 1.159 162 R HN 0.569 nan 8.270 nan 0.000 0.450 163 L N 3.910 125.071 121.223 -0.103 0.000 2.326 163 L HA 0.368 4.709 4.340 0.000 0.000 0.278 163 L C -1.743 175.215 176.870 0.146 0.000 1.092 163 L CA -1.926 52.897 54.840 -0.030 0.000 0.810 163 L CB 0.654 42.622 42.059 -0.151 0.000 1.153 163 L HN 0.219 nan 8.230 nan 0.000 0.439 164 P HA 0.075 nan 4.420 nan 0.000 0.271 164 P C -1.461 176.023 177.300 0.306 0.000 1.216 164 P CA 0.056 63.270 63.100 0.190 0.000 0.771 164 P CB 0.264 32.027 31.700 0.105 0.000 0.864 165 Y N 2.347 122.739 120.300 0.154 0.000 2.326 165 Y HA 0.564 5.114 4.550 0.000 0.000 0.331 165 Y C -0.355 175.564 175.900 0.032 0.000 0.962 165 Y CA -1.084 57.068 58.100 0.088 0.000 1.167 165 Y CB 1.134 39.619 38.460 0.042 0.000 1.148 165 Y HN 0.513 nan 8.280 nan 0.000 0.463 166 A N 4.329 126.918 122.820 -0.386 0.000 2.409 166 A HA 0.505 4.825 4.320 0.000 0.000 0.262 166 A C -0.102 177.295 177.584 -0.310 0.000 1.113 166 A CA -0.217 51.660 52.037 -0.267 0.000 0.790 166 A CB 0.022 18.888 19.000 -0.223 0.000 1.046 166 A HN 0.719 nan 8.150 nan 0.000 0.496 167 S N 0.891 116.532 115.700 -0.099 0.000 2.586 167 S HA 0.573 5.043 4.470 0.000 0.000 0.274 167 S C 0.555 175.122 174.600 -0.055 0.000 1.281 167 S CA -0.074 58.108 58.200 -0.030 0.000 1.035 167 S CB 1.375 64.596 63.200 0.034 0.000 0.962 167 S HN 1.164 nan 8.310 nan 0.000 0.512 168 A N 2.315 125.112 122.820 -0.038 0.000 2.354 168 A HA 0.654 4.974 4.320 0.000 0.000 0.269 168 A C 0.266 177.823 177.584 -0.045 0.000 1.109 168 A CA -0.534 51.473 52.037 -0.050 0.000 0.800 168 A CB 0.182 19.150 19.000 -0.052 0.000 1.045 168 A HN 0.910 nan 8.150 nan 0.000 0.489 169 S N 1.062 116.730 115.700 -0.053 0.000 2.569 169 S HA 0.542 5.012 4.470 0.000 0.000 0.280 169 S C -0.782 173.781 174.600 -0.062 0.000 1.111 169 S CA -0.788 57.381 58.200 -0.052 0.000 0.887 169 S CB 1.399 64.578 63.200 -0.036 0.000 1.095 169 S HN 0.790 nan 8.310 nan 0.000 0.476 170 E N 0.904 121.064 120.200 -0.066 0.000 2.290 170 E HA 0.514 4.864 4.350 0.000 0.000 0.277 170 E C -0.838 175.733 176.600 -0.049 0.000 1.035 170 E CA -0.418 55.942 56.400 -0.066 0.000 0.873 170 E CB 0.914 30.570 29.700 -0.072 0.000 1.029 170 E HN 0.511 nan 8.360 nan 0.000 0.419 175 I N 1.136 121.665 120.570 -0.068 0.000 2.468 175 I HA 0.471 4.641 4.170 0.000 0.000 0.285 175 I C 0.207 176.286 176.117 -0.064 0.000 1.039 175 I CA -0.689 60.566 61.300 -0.075 0.000 1.074 175 I CB 2.250 40.191 38.000 -0.098 0.000 1.228 175 I HN 0.356 nan 8.210 nan 0.000 0.436 176 R N 4.194 124.660 120.500 -0.057 0.000 2.312 176 R HA 0.760 5.100 4.340 0.000 0.000 0.311 176 R C -0.173 176.095 176.300 -0.054 0.000 1.004 176 R CA -0.222 55.848 56.100 -0.050 0.000 0.902 176 R CB 1.472 31.747 30.300 -0.042 0.000 1.073 176 R HN 0.882 nan 8.270 nan 0.000 0.457 177 G N 1.929 110.697 108.800 -0.053 0.000 2.975 177 G HA2 0.413 4.373 3.960 0.000 0.000 0.291 177 G HA3 0.413 4.373 3.960 0.000 0.000 0.291 177 G C -1.466 173.401 174.900 -0.055 0.000 1.334 177 G CA -0.628 44.436 45.100 -0.059 0.000 0.843 177 G HN 0.642 nan 8.290 nan 0.000 0.548 178 E N -1.816 118.346 120.200 -0.063 0.000 2.429 178 E HA 0.584 4.934 4.350 0.000 0.000 0.276 178 E C -1.479 175.101 176.600 -0.033 0.000 0.953 178 E CA -0.932 55.437 56.400 -0.051 0.000 0.787 178 E CB 1.985 31.644 29.700 -0.069 0.000 1.307 178 E HN 0.294 nan 8.360 nan 0.000 0.458 179 V N 2.549 122.459 119.914 -0.007 0.000 2.470 179 V HA 0.021 4.141 4.120 0.000 0.000 0.276 179 V C 0.890 176.995 176.094 0.018 0.000 1.040 179 V CA 0.072 62.385 62.300 0.023 0.000 1.008 179 V CB 0.877 32.724 31.823 0.041 0.000 0.990 179 V HN 0.716 nan 8.190 nan 0.000 0.477 180 V N 6.302 126.247 119.914 0.050 0.000 2.492 180 V HA 0.261 4.382 4.120 0.000 0.000 0.241 180 V C 0.845 176.991 176.094 0.087 0.000 1.041 180 V CA 1.132 63.468 62.300 0.061 0.000 1.057 180 V CB 0.170 32.058 31.823 0.109 0.000 0.711 180 V HN 0.982 nan 8.190 nan 0.000 0.468 181 R N -0.060 120.506 120.500 0.111 0.000 2.643 181 R HA 0.512 4.853 4.340 0.000 0.000 0.269 181 R C -1.697 174.554 176.300 -0.081 0.000 1.037 181 R CA -0.912 55.209 56.100 0.035 0.000 0.894 181 R CB 1.216 31.554 30.300 0.064 0.000 1.238 181 R HN 0.119 nan 8.270 nan 0.000 0.459 182 I N 1.577 122.082 120.570 -0.108 0.000 2.359 182 I HA 0.166 4.336 4.170 0.000 0.000 0.294 182 I C -0.165 175.788 176.117 -0.274 0.000 0.987 182 I CA -0.635 60.572 61.300 -0.155 0.000 1.225 182 I CB 1.339 39.320 38.000 -0.032 0.000 1.366 182 I HN 0.710 nan 8.210 nan 0.000 0.466 183 D N 5.213 125.374 120.400 -0.397 0.000 2.441 183 D HA 0.036 4.677 4.640 0.000 0.000 0.243 183 D C 1.405 177.619 176.300 -0.143 0.000 1.257 183 D CA 0.046 53.837 54.000 -0.349 0.000 1.027 183 D CB 0.273 40.932 40.800 -0.236 0.000 1.084 183 D HN 0.390 nan 8.370 nan 0.000 0.514 184 R N 3.347 123.757 120.500 -0.151 0.000 2.134 184 R HA -0.267 4.073 4.340 0.000 0.000 0.248 184 R C 1.743 177.928 176.300 -0.191 0.000 1.143 184 R CA 2.281 58.306 56.100 -0.124 0.000 0.957 184 R CB -0.364 29.876 30.300 -0.101 0.000 0.867 184 R HN 0.371 nan 8.270 nan 0.000 0.441 185 A N -1.419 121.192 122.820 -0.348 0.000 2.015 185 A HA -0.032 4.288 4.320 0.000 0.000 0.219 185 A C 1.551 178.686 177.584 -0.747 0.000 1.163 185 A CA 1.373 53.022 52.037 -0.647 0.000 0.646 185 A CB -0.325 18.072 19.000 -1.005 0.000 0.806 185 A HN 0.455 nan 8.150 nan 0.000 0.448 186 F N -2.724 117.203 119.950 -0.038 0.000 2.747 186 F HA 0.414 4.942 4.527 0.001 0.000 0.305 186 F C 1.776 177.582 175.800 0.010 0.000 1.065 186 F CA 0.262 58.242 58.000 -0.033 0.000 1.230 186 F CB 0.110 39.074 39.000 -0.060 0.000 1.027 186 F HN 0.310 nan 8.300 nan 0.000 0.607 187 G N 0.709 109.607 108.800 0.164 0.000 2.144 187 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 187 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 187 G C -0.152 174.888 174.900 0.234 0.000 0.988 187 G CA -0.378 44.821 45.100 0.165 0.000 0.659 187 G HN 0.224 nan 8.290 nan 0.000 0.522 188 N N 0.041 118.879 118.700 0.231 0.000 2.508 188 N HA 0.389 5.129 4.740 0.000 0.000 0.264 188 N C 0.213 175.783 175.510 0.100 0.000 1.216 188 N CA 0.160 53.363 53.050 0.255 0.000 0.943 188 N CB 1.785 40.549 38.487 0.462 0.000 1.113 188 N HN 0.134 nan 8.380 nan 0.000 0.447 189 V N 2.217 122.176 119.914 0.074 0.000 2.398 189 V HA 0.309 4.429 4.120 0.000 0.000 0.286 189 V C -0.546 175.698 176.094 0.249 0.000 1.026 189 V CA -0.757 61.570 62.300 0.046 0.000 0.868 189 V CB 0.815 32.603 31.823 -0.057 0.000 0.982 189 V HN 0.521 nan 8.190 nan 0.000 0.443 190 W N 2.985 124.273 121.300 -0.020 0.000 2.520 190 W HA 0.683 5.343 4.660 0.001 0.000 0.323 190 W C 0.546 177.039 176.519 -0.043 0.000 1.062 190 W CA -0.988 56.331 57.345 -0.042 0.000 1.215 190 W CB 1.487 30.954 29.460 0.011 0.000 1.340 190 W HN 0.681 nan 8.180 nan 0.000 0.516 191 T N -0.966 113.666 114.554 0.130 0.000 2.919 191 T HA 0.303 4.653 4.350 0.000 0.000 0.282 191 T C 0.610 175.333 174.700 0.038 0.000 1.020 191 T CA -0.714 61.414 62.100 0.047 0.000 0.994 191 T CB 1.382 70.242 68.868 -0.013 0.000 1.180 191 T HN 0.330 nan 8.240 nan 0.000 0.566 192 N N -0.354 118.347 118.700 0.002 0.000 2.270 192 N HA 0.128 4.868 4.740 0.000 0.000 0.198 192 N C -0.122 175.394 175.510 0.010 0.000 1.117 192 N CA -0.375 52.687 53.050 0.019 0.000 0.845 192 N CB -0.595 37.835 38.487 -0.095 0.000 0.980 192 N HN 0.690 nan 8.380 nan 0.000 0.486 193 I N 1.738 122.295 120.570 -0.022 0.000 2.436 193 I HA 0.212 4.382 4.170 0.000 0.000 0.289 193 I C -2.064 174.037 176.117 -0.026 0.000 1.083 193 I CA -1.856 59.420 61.300 -0.040 0.000 1.372 193 I CB 0.672 38.631 38.000 -0.068 0.000 1.408 193 I HN -0.081 nan 8.210 nan 0.000 0.516 194 P HA 0.191 nan 4.420 nan 0.000 0.277 194 P C 0.861 178.201 177.300 0.067 0.000 1.271 194 P CA -0.465 62.685 63.100 0.083 0.000 0.795 194 P CB 0.444 32.322 31.700 0.297 0.000 1.101 195 T N -0.940 113.676 114.554 0.103 0.000 2.616 195 T HA -0.298 4.052 4.350 0.000 0.000 0.261 195 T C 1.140 175.852 174.700 0.019 0.000 1.105 195 T CA 2.537 64.678 62.100 0.070 0.000 1.159 195 T CB -0.781 68.127 68.868 0.066 0.000 0.856 195 T HN 0.813 nan 8.240 nan 0.000 0.449 196 H N -2.723 116.297 119.070 -0.082 0.000 1.795 196 H HA 0.103 4.659 4.556 -0.000 0.000 0.117 196 H C 1.442 176.732 175.328 -0.063 0.000 1.132 196 H CA 0.112 56.123 56.048 -0.060 0.000 0.513 196 H CB -0.545 29.188 29.762 -0.048 0.000 0.352 196 H HN 0.262 nan 8.280 nan 0.000 0.221 197 L N 2.214 123.105 121.223 -0.553 0.000 2.478 197 L HA 0.236 4.576 4.340 0.000 0.000 0.223 197 L C 1.006 177.736 176.870 -0.233 0.000 1.140 197 L CA 0.409 54.979 54.840 -0.451 0.000 0.842 197 L CB 0.027 41.832 42.059 -0.423 0.000 0.953 197 L HN 0.209 nan 8.230 nan 0.000 0.452 208 L N 1.733 122.977 121.223 0.034 0.000 2.331 208 L HA 0.589 4.930 4.340 0.000 0.000 0.268 208 L C -0.090 176.782 176.870 0.003 0.000 1.015 208 L CA -0.827 54.016 54.840 0.004 0.000 0.807 208 L CB 1.797 43.846 42.059 -0.016 0.000 1.293 208 L HN 0.581 nan 8.230 nan 0.000 0.451 209 E N 0.667 120.858 120.200 -0.015 0.000 2.145 209 E HA 0.431 4.781 4.350 0.000 0.000 0.270 209 E C -1.662 174.920 176.600 -0.029 0.000 0.906 209 E CA -0.482 55.906 56.400 -0.021 0.000 0.761 209 E CB 2.290 31.975 29.700 -0.024 0.000 1.116 209 E HN 0.315 nan 8.360 nan 0.000 0.408 210 V N 5.581 125.476 119.914 -0.032 0.000 2.409 210 V HA 0.450 4.570 4.120 0.000 0.000 0.291 210 V C -0.664 175.396 176.094 -0.056 0.000 1.020 210 V CA -0.525 61.752 62.300 -0.038 0.000 0.848 210 V CB 1.494 33.303 31.823 -0.023 0.000 0.990 210 V HN 0.627 nan 8.190 nan 0.000 0.430 219 V N 4.211 124.055 119.914 -0.117 0.000 2.427 219 V HA 0.861 4.981 4.120 0.000 0.000 0.286 219 V C -1.310 174.693 176.094 -0.151 0.000 1.034 219 V CA -0.672 61.562 62.300 -0.110 0.000 0.893 219 V CB 1.031 32.817 31.823 -0.062 0.000 0.982 219 V HN 0.929 nan 8.190 nan 0.000 0.452 220 L N 5.707 126.843 121.223 -0.144 0.000 2.401 220 L HA 0.585 4.925 4.340 0.000 0.000 0.266 220 L C -0.211 176.626 176.870 -0.054 0.000 0.991 220 L CA -0.239 54.519 54.840 -0.137 0.000 0.818 220 L CB 2.189 44.114 42.059 -0.223 0.000 1.321 220 L HN 0.564 nan 8.230 nan 0.000 0.413 221 E N 3.782 123.969 120.200 -0.021 0.000 2.081 221 E HA 0.515 4.865 4.350 0.000 0.000 0.281 221 E C -1.259 175.366 176.600 0.041 0.000 0.986 221 E CA -0.299 56.107 56.400 0.010 0.000 0.796 221 E CB 1.105 30.814 29.700 0.015 0.000 1.085 221 E HN 0.390 nan 8.360 nan 0.000 0.398 222 L N 5.376 126.633 121.223 0.057 0.000 2.365 222 L HA 0.482 4.823 4.340 0.000 0.000 0.273 222 L C -2.247 174.688 176.870 0.108 0.000 1.000 222 L CA -2.397 52.500 54.840 0.096 0.000 0.819 222 L CB 1.858 43.990 42.059 0.120 0.000 1.284 222 L HN 0.282 nan 8.230 nan 0.000 0.418 223 P HA 0.083 nan 4.420 nan 0.000 0.275 223 P C -0.984 176.415 177.300 0.165 0.000 1.227 223 P CA -0.225 62.947 63.100 0.120 0.000 0.781 223 P CB 0.760 32.511 31.700 0.084 0.000 0.906 224 F N 4.168 124.135 119.950 0.027 0.000 2.404 224 F HA 0.356 4.882 4.527 -0.001 0.000 0.358 224 F C -0.505 175.307 175.800 0.020 0.000 1.120 224 F CA -0.146 57.868 58.000 0.024 0.000 1.144 224 F CB 0.161 39.163 39.000 0.004 0.000 1.133 224 F HN 0.318 nan 8.300 nan 0.000 0.495 225 C N 5.660 124.618 119.300 -0.570 0.000 2.719 225 C HA 0.388 4.849 4.460 0.000 0.000 0.327 225 C C 1.433 176.042 174.990 -0.635 0.000 1.238 225 C CA -0.926 57.814 59.018 -0.463 0.000 1.727 225 C CB 2.225 29.820 27.740 -0.242 0.000 2.256 225 C HN 0.890 nan 8.230 nan 0.000 0.489 226 K N -0.274 119.881 120.400 -0.409 0.000 2.186 226 K HA 0.071 4.391 4.320 0.000 0.000 0.202 226 K C 0.788 177.172 176.600 -0.359 0.000 1.052 226 K CA 1.062 57.148 56.287 -0.335 0.000 0.965 226 K CB 0.183 32.559 32.500 -0.206 0.000 0.746 226 K HN 0.771 nan 8.250 nan 0.000 0.457 227 T N -2.039 112.276 114.554 -0.399 0.000 2.762 227 T HA 0.276 4.626 4.350 0.000 0.000 0.301 227 T C 0.035 174.421 174.700 -0.523 0.000 1.299 227 T CA -0.763 60.997 62.100 -0.566 0.000 1.005 227 T CB 0.521 69.184 68.868 -0.343 0.000 1.377 227 T HN -0.095 nan 8.240 nan 0.000 0.504 228 F N 1.142 120.903 119.950 -0.316 0.000 2.134 228 F HA 0.145 4.673 4.527 0.001 0.000 0.299 228 F C 2.591 178.307 175.800 -0.140 0.000 1.097 228 F CA 1.374 59.221 58.000 -0.254 0.000 1.264 228 F CB -0.705 38.145 39.000 -0.250 0.000 1.001 228 F HN 0.659 nan 8.300 nan 0.000 0.479 229 G N -0.557 108.280 108.800 0.062 0.000 3.061 229 G HA2 -0.060 3.901 3.960 0.000 0.000 0.208 229 G HA3 -0.060 3.901 3.960 0.000 0.000 0.208 229 G C 1.235 176.133 174.900 -0.003 0.000 1.175 229 G CA 0.051 45.168 45.100 0.029 0.000 0.812 229 G HN 0.373 nan 8.290 nan 0.000 0.523 230 E N -0.546 119.637 120.200 -0.028 0.000 2.442 230 E HA 0.089 4.439 4.350 0.000 0.000 0.195 230 E C 0.834 177.431 176.600 -0.005 0.000 1.030 230 E CA -0.018 56.362 56.400 -0.032 0.000 0.869 230 E CB 0.465 30.123 29.700 -0.070 0.000 0.857 230 E HN 0.433 nan 8.360 nan 0.000 0.505 231 V N -1.380 118.544 119.914 0.016 0.000 3.019 231 V HA 0.357 4.477 4.120 0.000 0.000 0.317 231 V C -0.234 175.885 176.094 0.041 0.000 1.094 231 V CA -1.337 60.986 62.300 0.037 0.000 1.000 231 V CB 1.800 33.660 31.823 0.062 0.000 1.060 231 V HN -0.226 nan 8.190 nan 0.000 0.443 232 D N 1.330 121.755 120.400 0.042 0.000 2.378 232 D HA 0.123 4.763 4.640 0.000 0.000 0.238 232 D C 0.258 176.584 176.300 0.044 0.000 1.180 232 D CA 0.263 54.285 54.000 0.037 0.000 0.895 232 D CB 0.474 41.295 40.800 0.035 0.000 1.192 232 D HN 0.893 nan 8.370 nan 0.000 0.438 233 E N -0.063 120.157 120.200 0.033 0.000 2.480 233 E HA 0.156 4.506 4.350 0.000 0.000 0.258 233 E C 0.976 177.598 176.600 0.037 0.000 0.984 233 E CA 0.623 57.041 56.400 0.030 0.000 0.930 233 E CB 0.037 29.747 29.700 0.017 0.000 0.936 233 E HN 0.627 nan 8.360 nan 0.000 0.466 234 G N 3.566 112.394 108.800 0.047 0.000 2.241 234 G HA2 -0.242 3.719 3.960 0.000 0.000 0.244 234 G HA3 -0.242 3.719 3.960 0.000 0.000 0.244 234 G C 0.096 175.047 174.900 0.084 0.000 0.998 234 G CA 0.007 45.137 45.100 0.051 0.000 0.621 234 G HN 0.537 nan 8.290 nan 0.000 0.519 235 Q N 1.607 121.466 119.800 0.098 0.000 2.293 235 Q HA 0.424 4.764 4.340 0.000 0.000 0.251 235 Q C -2.159 173.956 176.000 0.191 0.000 0.930 235 Q CA -1.571 54.309 55.803 0.129 0.000 0.893 235 Q CB 1.505 30.305 28.738 0.103 0.000 1.215 235 Q HN 0.380 nan 8.270 nan 0.000 0.425 236 P HA 0.302 nan 4.420 nan 0.000 0.277 236 P C -0.719 176.746 177.300 0.275 0.000 1.240 236 P CA -0.314 63.001 63.100 0.358 0.000 0.798 236 P CB 0.737 32.700 31.700 0.437 0.000 0.979 237 L N -0.780 120.621 121.223 0.297 0.000 2.540 237 L HA 0.660 5.001 4.340 0.000 0.000 0.256 237 L C -1.565 175.451 176.870 0.243 0.000 1.001 237 L CA -1.208 53.763 54.840 0.218 0.000 0.843 237 L CB 1.531 43.681 42.059 0.152 0.000 1.436 237 L HN 0.100 nan 8.230 nan 0.000 0.410 238 L N 2.045 123.392 121.223 0.206 0.000 2.334 238 L HA 0.744 5.085 4.340 0.000 0.000 0.276 238 L C -1.019 175.965 176.870 0.190 0.000 1.014 238 L CA -0.665 54.304 54.840 0.216 0.000 0.815 238 L CB 1.821 44.041 42.059 0.267 0.000 1.268 238 L HN 0.835 nan 8.230 nan 0.000 0.428 239 Y N 0.595 120.872 120.300 -0.039 0.000 2.656 239 Y HA 0.644 5.194 4.550 -0.000 0.000 0.334 239 Y C -1.782 174.089 175.900 -0.049 0.000 1.179 239 Y CA -1.449 56.508 58.100 -0.238 0.000 1.050 239 Y CB 1.088 39.323 38.460 -0.375 0.000 1.308 239 Y HN 0.237 nan 8.280 nan 0.000 0.456 240 L N 3.765 124.984 121.223 -0.006 0.000 2.275 240 L HA 0.418 4.759 4.340 0.000 0.000 0.288 240 L C -0.350 176.464 176.870 -0.093 0.000 1.046 240 L CA -0.778 54.024 54.840 -0.063 0.000 0.805 240 L CB 1.126 43.219 42.059 0.057 0.000 1.193 240 L HN 0.834 nan 8.230 nan 0.000 0.426 241 N N 0.412 118.956 118.700 -0.260 0.000 2.366 241 N HA 0.078 4.818 4.740 0.000 0.000 0.277 241 N C 0.899 176.281 175.510 -0.214 0.000 1.275 241 N CA -0.267 52.625 53.050 -0.263 0.000 0.964 241 N CB 0.239 38.332 38.487 -0.656 0.000 1.167 241 N HN 0.518 nan 8.380 nan 0.000 0.568 242 S N -1.469 114.108 115.700 -0.205 0.000 2.469 242 S HA -0.094 4.376 4.470 0.000 0.000 0.238 242 S C 1.041 175.542 174.600 -0.164 0.000 0.998 242 S CA 0.394 58.512 58.200 -0.136 0.000 0.957 242 S CB -0.364 62.794 63.200 -0.071 0.000 0.764 242 S HN 0.545 nan 8.310 nan 0.000 0.514 243 R N 1.032 121.386 120.500 -0.243 0.000 2.359 243 R HA 0.325 4.666 4.340 0.000 0.000 0.231 243 R C 1.496 177.694 176.300 -0.170 0.000 0.913 243 R CA 0.438 56.415 56.100 -0.206 0.000 1.075 243 R CB -1.122 29.039 30.300 -0.231 0.000 1.087 243 R HN 0.574 nan 8.270 nan 0.000 0.515 244 G N 1.849 110.554 108.800 -0.158 0.000 2.153 244 G HA2 -0.334 3.626 3.960 0.000 0.000 0.252 244 G HA3 -0.334 3.626 3.960 0.000 0.000 0.252 244 G C -0.024 174.818 174.900 -0.097 0.000 0.994 244 G CA 0.324 45.361 45.100 -0.105 0.000 0.698 244 G HN 0.272 nan 8.290 nan 0.000 0.521 245 R N -1.072 119.331 120.500 -0.163 0.000 2.604 245 R HA 0.743 5.083 4.340 0.000 0.000 0.287 245 R C 0.295 176.474 176.300 -0.201 0.000 0.970 245 R CA -0.970 55.041 56.100 -0.147 0.000 0.946 245 R CB 1.040 31.258 30.300 -0.137 0.000 1.127 245 R HN 0.219 nan 8.270 nan 0.000 0.473 246 L N 1.620 122.757 121.223 -0.142 0.000 2.456 246 L HA 0.490 4.831 4.340 0.000 0.000 0.272 246 L C -0.621 176.096 176.870 -0.256 0.000 1.189 246 L CA 0.769 55.513 54.840 -0.161 0.000 0.846 246 L CB 0.707 42.711 42.059 -0.092 0.000 1.111 246 L HN 0.787 nan 8.230 nan 0.000 0.475 247 A N 5.311 127.869 122.820 -0.437 0.000 2.498 247 A HA 0.808 5.128 4.320 0.000 0.000 0.298 247 A C -1.580 175.737 177.584 -0.445 0.000 1.075 247 A CA -0.657 51.070 52.037 -0.517 0.000 0.714 247 A CB 1.191 19.637 19.000 -0.924 0.000 1.299 247 A HN 0.610 nan 8.150 nan 0.000 0.407 248 L N 0.785 121.860 121.223 -0.247 0.000 2.346 248 L HA 0.843 5.183 4.340 0.000 0.000 0.274 248 L C 0.544 177.312 176.870 -0.170 0.000 1.007 248 L CA -0.137 54.509 54.840 -0.324 0.000 0.818 248 L CB 2.396 43.983 42.059 -0.786 0.000 1.284 248 L HN 1.021 nan 8.230 nan 0.000 0.424 249 G N 2.050 110.906 108.800 0.093 0.000 2.623 249 G HA2 0.640 4.600 3.960 0.000 0.000 0.290 249 G HA3 0.640 4.600 3.960 0.000 0.000 0.290 249 G C -1.885 173.349 174.900 0.556 0.000 1.437 249 G CA -0.707 44.630 45.100 0.396 0.000 0.798 249 G HN 0.349 nan 8.290 nan 0.000 0.488 250 L N 0.941 122.463 121.223 0.498 0.000 2.307 250 L HA 0.376 4.716 4.340 0.000 0.000 0.284 250 L C 0.073 177.058 176.870 0.192 0.000 1.023 250 L CA -1.140 53.906 54.840 0.343 0.000 0.810 250 L CB 1.845 44.065 42.059 0.267 0.000 1.231 250 L HN 0.513 nan 8.230 nan 0.000 0.423 251 N N 3.612 122.409 118.700 0.161 0.000 2.418 251 N HA -0.045 4.696 4.740 0.000 0.000 0.277 251 N C -0.037 175.484 175.510 0.018 0.000 1.317 251 N CA 0.697 53.800 53.050 0.088 0.000 0.922 251 N CB 0.083 38.627 38.487 0.094 0.000 1.194 251 N HN 0.576 nan 8.380 nan 0.000 0.485 252 Q N -0.005 119.753 119.800 -0.069 0.000 2.487 252 Q HA -0.231 4.109 4.340 0.000 0.000 0.279 252 Q C -0.932 175.063 176.000 -0.008 0.000 1.228 252 Q CA 0.841 56.604 55.803 -0.065 0.000 0.873 252 Q CB -1.862 26.851 28.738 -0.042 0.000 1.260 252 Q HN 0.601 nan 8.270 nan 0.000 0.471 253 S N -0.798 114.914 115.700 0.020 0.000 2.688 253 S HA 0.479 4.949 4.470 0.000 0.000 0.275 253 S C -1.621 173.036 174.600 0.096 0.000 1.175 253 S CA -0.797 57.431 58.200 0.048 0.000 0.818 253 S CB 1.723 64.947 63.200 0.039 0.000 1.157 253 S HN 0.316 nan 8.310 nan 0.000 0.482 254 N N 1.687 120.436 118.700 0.082 0.000 2.457 254 N HA 0.283 5.023 4.740 0.000 0.000 0.250 254 N C 0.325 175.920 175.510 0.140 0.000 0.982 254 N CA -0.235 52.885 53.050 0.116 0.000 0.941 254 N CB 0.597 39.119 38.487 0.059 0.000 1.120 254 N HN 0.620 nan 8.380 nan 0.000 0.505 255 F N 4.234 124.248 119.950 0.107 0.000 2.102 255 F HA -0.149 4.378 4.527 0.000 0.000 0.298 255 F C 1.937 177.816 175.800 0.133 0.000 1.105 255 F CA 1.343 59.440 58.000 0.161 0.000 1.239 255 F CB 0.170 39.313 39.000 0.238 0.000 0.991 255 F HN 0.609 nan 8.300 nan 0.000 0.474 256 I N -1.595 119.174 120.570 0.332 0.000 3.334 256 I HA -0.026 4.144 4.170 0.000 0.000 0.282 256 I C 1.417 177.561 176.117 0.045 0.000 1.313 256 I CA 1.147 62.574 61.300 0.212 0.000 1.396 256 I CB -0.909 37.210 38.000 0.199 0.000 1.054 256 I HN 0.147 nan 8.210 nan 0.000 0.495 257 E N 0.670 120.855 120.200 -0.024 0.000 2.400 257 E HA -0.024 4.327 4.350 0.000 0.000 0.195 257 E C 1.590 178.052 176.600 -0.231 0.000 1.012 257 E CA 0.217 56.560 56.400 -0.094 0.000 0.875 257 E CB 0.224 29.882 29.700 -0.070 0.000 0.859 257 E HN 0.346 nan 8.360 nan 0.000 0.498 258 K N -0.466 119.699 120.400 -0.391 0.000 2.141 258 K HA 0.042 4.362 4.320 0.000 0.000 0.202 258 K C -0.334 175.658 176.600 -1.013 0.000 1.045 258 K CA 0.731 56.524 56.287 -0.822 0.000 0.971 258 K CB 0.316 32.176 32.500 -1.067 0.000 0.795 258 K HN 0.020 nan 8.250 nan 0.000 0.459 259 W N 2.642 123.776 121.300 -0.277 0.000 2.466 259 W HA 0.329 4.989 4.660 0.001 0.000 0.303 259 W C -2.433 174.082 176.519 -0.008 0.000 0.999 259 W CA -2.003 55.247 57.345 -0.158 0.000 1.437 259 W CB 1.090 30.415 29.460 -0.225 0.000 1.274 259 W HN -0.146 nan 8.180 nan 0.000 0.417 260 P HA 0.069 nan 4.420 nan 0.000 0.263 260 P C -0.156 177.236 177.300 0.153 0.000 1.601 260 P CA 0.345 63.520 63.100 0.126 0.000 1.161 260 P CB 0.479 32.216 31.700 0.061 0.000 1.730 261 V N 4.339 124.371 119.914 0.196 0.000 2.716 261 V HA 0.483 4.603 4.120 0.000 0.000 0.304 261 V C 0.906 177.068 176.094 0.112 0.000 1.053 261 V CA -0.806 61.591 62.300 0.161 0.000 0.984 261 V CB 1.823 33.765 31.823 0.199 0.000 1.021 261 V HN 0.375 nan 8.190 nan 0.000 0.467 262 V N 0.510 120.472 119.914 0.081 0.000 2.914 262 V HA 0.666 4.786 4.120 0.000 0.000 0.314 262 V C -2.859 173.262 176.094 0.045 0.000 1.084 262 V CA -3.098 59.235 62.300 0.056 0.000 0.963 262 V CB 1.515 33.364 31.823 0.043 0.000 1.025 262 V HN 0.684 nan 8.190 nan 0.000 0.432 263 P HA 0.298 nan 4.420 nan 0.000 0.260 263 P C 0.987 178.297 177.300 0.016 0.000 1.172 263 P CA 1.999 65.114 63.100 0.025 0.000 0.760 263 P CB 0.498 32.212 31.700 0.022 0.000 0.773 264 G N 2.406 111.209 108.800 0.005 0.000 2.278 264 G HA2 -0.166 3.795 3.960 0.000 0.000 0.210 264 G HA3 -0.166 3.795 3.960 0.000 0.000 0.210 264 G C -0.115 174.783 174.900 -0.004 0.000 1.000 264 G CA -0.464 44.633 45.100 -0.006 0.000 0.635 264 G HN 0.484 nan 8.290 nan 0.000 0.495 265 D N 1.797 122.204 120.400 0.012 0.000 2.414 265 D HA 0.510 5.151 4.640 0.000 0.000 0.242 265 D C 0.775 177.079 176.300 0.006 0.000 1.129 265 D CA 0.456 54.466 54.000 0.016 0.000 0.885 265 D CB 1.251 42.074 40.800 0.038 0.000 1.198 265 D HN 0.198 nan 8.370 nan 0.000 0.437 266 S N 0.866 116.567 115.700 0.001 0.000 2.585 266 S HA 0.413 4.883 4.470 0.000 0.000 0.273 266 S C 0.383 174.980 174.600 -0.005 0.000 1.339 266 S CA -0.479 57.716 58.200 -0.010 0.000 1.028 266 S CB 0.532 63.724 63.200 -0.012 0.000 0.906 266 S HN 0.431 nan 8.310 nan 0.000 0.528 267 I N 1.773 122.333 120.570 -0.017 0.000 2.586 267 I HA 0.358 4.529 4.170 0.000 0.000 0.288 267 I C -1.325 174.773 176.117 -0.031 0.000 1.147 267 I CA -0.173 61.116 61.300 -0.019 0.000 1.047 267 I CB 1.732 39.723 38.000 -0.014 0.000 1.244 267 I HN 0.509 nan 8.210 nan 0.000 0.429 268 T N 6.516 121.050 114.554 -0.033 0.000 2.807 268 T HA 0.545 4.895 4.350 0.000 0.000 0.279 268 T C -0.689 173.985 174.700 -0.043 0.000 0.993 268 T CA -0.495 61.581 62.100 -0.039 0.000 0.970 268 T CB 1.952 70.799 68.868 -0.035 0.000 0.950 268 T HN 0.288 nan 8.240 nan 0.000 0.441 269 V N 3.779 123.661 119.914 -0.052 0.000 2.409 269 V HA 0.707 4.827 4.120 0.000 0.000 0.291 269 V C -0.064 175.993 176.094 -0.061 0.000 1.020 269 V CA -0.646 61.620 62.300 -0.057 0.000 0.848 269 V CB 1.436 33.218 31.823 -0.070 0.000 0.990 269 V HN 1.108 nan 8.190 nan 0.000 0.430 270 S N 5.232 120.901 115.700 -0.052 0.000 2.595 270 S HA 0.841 5.311 4.470 0.000 0.000 0.281 270 S C -3.021 171.551 174.600 -0.046 0.000 1.117 270 S CA -1.675 56.495 58.200 -0.050 0.000 0.873 270 S CB 2.377 65.552 63.200 -0.041 0.000 1.108 270 S HN 0.423 nan 8.310 nan 0.000 0.477 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 271 P CB 0.000 31.677 31.700 -0.039 0.000 0.726