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 3c0w_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKKNQVMNL GPNSKLLKEY KSQLIELNIE QFEAGIGLIL GDAYIRSRDE DATA SEQUENCE GKTYCMQFEW KNKAYMDHVC LLYDQWVLSP PHKKERVNHL GNLVITWGAQ DATA SEQUENCE TFKHQAFNKL ANLFIVNNKK TIPNNLVENY LTPMSLAYWF MDDGGKWDYN DATA SEQUENCE KNSTNKSIVL NTQSFTFEEV EYLVKGLRNK FQLNCYVKIN KNKPIIYIDS DATA SEQUENCE MSYLIFYNLI KPYLIPQMMY KLP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.542 175.510 0.054 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.497 38.487 0.016 0.000 1.341 4 I N 0.588 121.207 120.570 0.082 0.000 2.815 4 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 4 I C 0.989 177.207 176.117 0.168 0.000 1.209 4 I CA 0.579 61.948 61.300 0.114 0.000 1.431 4 I CB 0.254 38.346 38.000 0.154 0.000 1.351 4 I HN 0.401 nan 8.210 nan 0.000 0.585 5 K N 5.357 125.801 120.400 0.073 0.000 2.164 5 K HA 0.194 4.514 4.320 -0.000 0.000 0.258 5 K C 0.893 177.419 176.600 -0.125 0.000 0.951 5 K CA -0.672 55.640 56.287 0.041 0.000 0.844 5 K CB 1.553 34.059 32.500 0.011 0.000 1.099 5 K HN 0.431 nan 8.250 nan 0.000 0.435 6 K N 2.742 123.019 120.400 -0.206 0.000 2.107 6 K HA -0.272 4.047 4.320 -0.000 0.000 0.211 6 K C 1.255 177.694 176.600 -0.269 0.000 1.049 6 K CA 1.630 57.628 56.287 -0.482 0.000 0.927 6 K CB -0.061 32.318 32.500 -0.201 0.000 0.714 6 K HN 0.632 nan 8.250 nan 0.000 0.452 7 N N 1.250 119.872 118.700 -0.131 0.000 2.132 7 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 7 N C 1.481 176.943 175.510 -0.080 0.000 1.015 7 N CA 1.749 54.753 53.050 -0.077 0.000 0.864 7 N CB -0.056 38.406 38.487 -0.041 0.000 1.006 7 N HN 0.458 nan 8.380 nan 0.000 0.430 8 Q N -0.314 119.430 119.800 -0.093 0.000 2.311 8 Q HA -0.011 4.328 4.340 -0.000 0.000 0.203 8 Q C 1.809 177.760 176.000 -0.081 0.000 0.954 8 Q CA 1.209 56.970 55.803 -0.069 0.000 0.885 8 Q CB 0.342 29.052 28.738 -0.046 0.000 0.963 8 Q HN 0.461 nan 8.270 nan 0.000 0.471 9 V N -2.946 116.883 119.914 -0.142 0.000 3.556 9 V HA 0.129 4.249 4.120 -0.000 0.000 0.287 9 V C 1.638 177.676 176.094 -0.092 0.000 1.422 9 V CA 0.102 62.332 62.300 -0.117 0.000 1.038 9 V CB -0.347 31.386 31.823 -0.150 0.000 0.850 9 V HN 0.318 nan 8.190 nan 0.000 0.437 10 M N -0.430 119.110 119.600 -0.100 0.000 2.748 10 M HA 0.192 4.672 4.480 -0.000 0.000 0.241 10 M C 0.703 177.003 176.300 -0.000 0.000 1.080 10 M CA 1.721 56.999 55.300 -0.037 0.000 1.068 10 M CB -1.066 31.513 32.600 -0.034 0.000 1.536 10 M HN 0.453 nan 8.290 nan 0.000 0.540 11 N N -0.427 118.268 118.700 -0.008 0.000 2.116 11 N HA 0.362 5.102 4.740 -0.000 0.000 0.230 11 N C -0.555 174.958 175.510 0.004 0.000 1.326 11 N CA -0.366 52.687 53.050 0.005 0.000 0.867 11 N CB 0.973 39.462 38.487 0.003 0.000 1.174 11 N HN 0.234 nan 8.380 nan 0.000 0.506 12 L N 0.333 121.555 121.223 -0.001 0.000 2.469 12 L HA 0.494 4.834 4.340 -0.000 0.000 0.253 12 L C 1.211 178.087 176.870 0.009 0.000 1.143 12 L CA -0.910 53.930 54.840 0.000 0.000 0.804 12 L CB 0.357 42.412 42.059 -0.007 0.000 1.214 12 L HN -0.029 nan 8.230 nan 0.000 0.476 13 G N -0.220 108.585 108.800 0.007 0.000 2.491 13 G HA2 0.209 4.169 3.960 -0.000 0.000 0.242 13 G HA3 0.209 4.169 3.960 -0.000 0.000 0.242 13 G C -1.936 172.972 174.900 0.013 0.000 1.266 13 G CA -0.831 44.275 45.100 0.010 0.000 0.844 13 G HN 0.463 nan 8.290 nan 0.000 0.571 14 P HA -0.147 nan 4.420 nan 0.000 0.217 14 P C 1.275 178.583 177.300 0.014 0.000 1.148 14 P CA 1.138 64.253 63.100 0.026 0.000 0.834 14 P CB 0.283 32.001 31.700 0.029 0.000 0.783 15 N N -1.528 117.177 118.700 0.008 0.000 2.276 15 N HA 0.056 4.796 4.740 -0.000 0.000 0.212 15 N C -0.562 174.948 175.510 0.000 0.000 1.127 15 N CA -0.025 53.027 53.050 0.003 0.000 0.834 15 N CB -0.253 38.236 38.487 0.002 0.000 1.014 15 N HN -0.124 nan 8.380 nan 0.000 0.491 16 S N 0.531 116.231 115.700 0.001 0.000 2.549 16 S HA 0.004 4.474 4.470 -0.000 0.000 0.283 16 S C 1.324 175.924 174.600 -0.001 0.000 1.320 16 S CA -0.343 57.857 58.200 -0.000 0.000 1.058 16 S CB 1.481 64.680 63.200 -0.001 0.000 0.882 16 S HN 0.310 nan 8.310 nan 0.000 0.498 17 K N 3.299 123.699 120.400 0.000 0.000 2.032 17 K HA -0.040 4.280 4.320 -0.000 0.000 0.209 17 K C 1.721 178.325 176.600 0.007 0.000 1.048 17 K CA 1.487 57.775 56.287 0.002 0.000 0.927 17 K CB -0.530 31.972 32.500 0.002 0.000 0.712 17 K HN 0.660 nan 8.250 nan 0.000 0.441 18 L N 0.326 121.554 121.223 0.008 0.000 2.079 18 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 18 L C 2.408 179.295 176.870 0.027 0.000 1.081 18 L CA 1.292 56.142 54.840 0.015 0.000 0.752 18 L CB -0.264 41.798 42.059 0.005 0.000 0.896 18 L HN 0.370 nan 8.230 nan 0.000 0.433 19 L N -0.303 120.926 121.223 0.011 0.000 2.027 19 L HA -0.263 4.077 4.340 -0.000 0.000 0.206 19 L C 2.632 179.513 176.870 0.019 0.000 1.074 19 L CA 1.520 56.365 54.840 0.009 0.000 0.745 19 L CB -0.210 41.840 42.059 -0.015 0.000 0.898 19 L HN 0.236 nan 8.230 nan 0.000 0.433 20 K N -0.397 120.002 120.400 -0.003 0.000 2.152 20 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 20 K C 1.846 178.448 176.600 0.004 0.000 1.048 20 K CA 1.441 57.719 56.287 -0.014 0.000 0.933 20 K CB -0.101 32.391 32.500 -0.013 0.000 0.721 20 K HN 0.457 nan 8.250 nan 0.000 0.447 21 E N 0.172 120.387 120.200 0.026 0.000 2.028 21 E HA -0.214 4.135 4.350 -0.000 0.000 0.191 21 E C 1.884 178.509 176.600 0.042 0.000 0.988 21 E CA 1.171 57.589 56.400 0.030 0.000 0.799 21 E CB -0.192 29.531 29.700 0.038 0.000 0.755 21 E HN 0.298 nan 8.360 nan 0.000 0.447 22 Y N 2.051 122.320 120.300 -0.051 0.000 2.193 22 Y HA -0.277 4.273 4.550 -0.000 0.000 0.285 22 Y C 1.871 177.729 175.900 -0.070 0.000 1.166 22 Y CA 1.529 59.593 58.100 -0.060 0.000 1.181 22 Y CB 0.108 38.527 38.460 -0.068 0.000 0.976 22 Y HN -0.140 nan 8.280 nan 0.000 0.520 23 K N 0.137 120.490 120.400 -0.078 0.000 2.032 23 K HA -0.160 4.159 4.320 -0.000 0.000 0.209 23 K C 2.306 178.923 176.600 0.027 0.000 1.048 23 K CA 1.658 57.886 56.287 -0.098 0.000 0.927 23 K CB -1.040 31.419 32.500 -0.069 0.000 0.712 23 K HN 0.524 nan 8.250 nan 0.000 0.441 24 S N 0.923 116.625 115.700 0.002 0.000 2.507 24 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 24 S C 1.703 176.300 174.600 -0.006 0.000 0.988 24 S CA 0.711 58.926 58.200 0.025 0.000 0.944 24 S CB -0.109 63.093 63.200 0.003 0.000 0.762 24 S HN 0.313 nan 8.310 nan 0.000 0.526 25 Q N -0.261 119.481 119.800 -0.096 0.000 2.451 25 Q HA 0.276 4.616 4.340 -0.000 0.000 0.206 25 Q C -0.780 175.117 176.000 -0.172 0.000 0.947 25 Q CA 0.138 55.860 55.803 -0.135 0.000 0.937 25 Q CB 0.064 28.689 28.738 -0.189 0.000 1.025 25 Q HN 0.397 nan 8.270 nan 0.000 0.511 26 L N -0.126 120.996 121.223 -0.168 0.000 2.317 26 L HA 0.302 4.641 4.340 -0.000 0.000 0.281 26 L C 0.521 177.453 176.870 0.103 0.000 1.024 26 L CA 0.192 54.922 54.840 -0.183 0.000 0.810 26 L CB 1.394 43.142 42.059 -0.520 0.000 1.240 26 L HN 0.007 nan 8.230 nan 0.000 0.427 27 I N -0.219 120.422 120.570 0.119 0.000 3.518 27 I HA 0.248 4.418 4.170 -0.000 0.000 0.260 27 I C 0.535 176.784 176.117 0.221 0.000 1.148 27 I CA 0.103 61.526 61.300 0.204 0.000 1.440 27 I CB 0.669 38.728 38.000 0.099 0.000 1.485 27 I HN 0.529 nan 8.210 nan 0.000 0.456 28 E N 0.982 121.277 120.200 0.159 0.000 2.416 28 E HA 0.462 4.812 4.350 -0.000 0.000 0.273 28 E C -1.277 175.410 176.600 0.144 0.000 0.935 28 E CA -0.700 55.753 56.400 0.089 0.000 0.784 28 E CB 2.583 32.291 29.700 0.013 0.000 1.301 28 E HN 0.007 nan 8.360 nan 0.000 0.454 29 L N 2.553 123.764 121.223 -0.020 0.000 2.439 29 L HA 0.124 4.464 4.340 -0.000 0.000 0.269 29 L C 0.601 177.513 176.870 0.071 0.000 1.179 29 L CA -0.441 54.409 54.840 0.017 0.000 0.828 29 L CB 0.062 42.034 42.059 -0.145 0.000 1.106 29 L HN 0.543 nan 8.230 nan 0.000 0.467 30 N N 1.208 119.976 118.700 0.113 0.000 2.445 30 N HA 0.053 4.793 4.740 -0.000 0.000 0.264 30 N C 0.709 176.249 175.510 0.050 0.000 1.227 30 N CA -0.540 52.544 53.050 0.057 0.000 0.963 30 N CB 0.724 39.240 38.487 0.049 0.000 1.188 30 N HN 0.550 nan 8.380 nan 0.000 0.491 31 I N 0.050 120.641 120.570 0.035 0.000 2.145 31 I HA -0.310 3.859 4.170 -0.000 0.000 0.244 31 I C 1.577 177.744 176.117 0.083 0.000 1.075 31 I CA 1.845 63.184 61.300 0.065 0.000 1.332 31 I CB -0.473 37.554 38.000 0.045 0.000 1.033 31 I HN 0.704 nan 8.210 nan 0.000 0.410 32 E N -0.036 120.176 120.200 0.021 0.000 2.072 32 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 32 E C 2.219 178.748 176.600 -0.119 0.000 0.985 32 E CA 1.438 57.814 56.400 -0.040 0.000 0.801 32 E CB -0.315 29.353 29.700 -0.054 0.000 0.750 32 E HN 0.614 nan 8.360 nan 0.000 0.452 33 Q N -0.613 119.111 119.800 -0.126 0.000 2.135 33 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 33 Q C 1.908 177.937 176.000 0.049 0.000 0.981 33 Q CA 1.302 56.985 55.803 -0.200 0.000 0.856 33 Q CB -0.195 28.470 28.738 -0.122 0.000 0.902 33 Q HN 0.282 nan 8.270 nan 0.000 0.425 34 F N 1.451 121.367 119.950 -0.057 0.000 2.098 34 F HA -0.098 4.429 4.527 -0.000 0.000 0.294 34 F C 1.957 177.749 175.800 -0.013 0.000 1.107 34 F CA 1.380 59.366 58.000 -0.024 0.000 1.234 34 F CB 0.057 39.039 39.000 -0.030 0.000 1.002 34 F HN -0.054 nan 8.300 nan 0.000 0.472 35 E N 0.176 120.409 120.200 0.055 0.000 2.077 35 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 35 E C 2.257 178.756 176.600 -0.168 0.000 0.989 35 E CA 1.089 57.450 56.400 -0.065 0.000 0.800 35 E CB -0.400 29.316 29.700 0.026 0.000 0.746 35 E HN 0.488 nan 8.360 nan 0.000 0.452 36 A N 0.858 123.531 122.820 -0.245 0.000 2.015 36 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 36 A C 2.349 179.816 177.584 -0.196 0.000 1.163 36 A CA 1.360 53.112 52.037 -0.475 0.000 0.646 36 A CB -0.813 17.623 19.000 -0.939 0.000 0.806 36 A HN 0.358 nan 8.150 nan 0.000 0.448 37 G N 0.328 109.082 108.800 -0.076 0.000 2.432 37 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.219 37 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.219 37 G C 1.347 176.220 174.900 -0.045 0.000 1.135 37 G CA 1.141 46.255 45.100 0.024 0.000 0.767 37 G HN 0.383 nan 8.290 nan 0.000 0.550 38 I N 1.818 122.307 120.570 -0.135 0.000 2.179 38 I HA -0.066 4.104 4.170 -0.000 0.000 0.242 38 I C 3.037 179.170 176.117 0.026 0.000 1.088 38 I CA 1.391 62.664 61.300 -0.044 0.000 1.357 38 I CB -1.687 36.239 38.000 -0.124 0.000 1.051 38 I HN 0.216 nan 8.210 nan 0.000 0.409 39 G N 0.996 109.839 108.800 0.071 0.000 2.422 39 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 39 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 39 G C 1.881 176.939 174.900 0.264 0.000 1.146 39 G CA 0.367 45.589 45.100 0.204 0.000 0.769 39 G HN 0.312 nan 8.290 nan 0.000 0.547 40 L N -0.059 121.326 121.223 0.271 0.000 2.056 40 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 40 L C 2.781 179.754 176.870 0.171 0.000 1.078 40 L CA 0.588 55.639 54.840 0.352 0.000 0.749 40 L CB -0.261 42.053 42.059 0.424 0.000 0.901 40 L HN 0.170 nan 8.230 nan 0.000 0.433 41 I N -0.413 120.154 120.570 -0.005 0.000 2.394 41 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 41 I C 2.225 178.230 176.117 -0.186 0.000 1.136 41 I CA 1.179 62.344 61.300 -0.224 0.000 1.425 41 I CB -0.079 37.580 38.000 -0.569 0.000 1.079 41 I HN 0.229 nan 8.210 nan 0.000 0.425 42 L N 0.085 121.238 121.223 -0.117 0.000 2.376 42 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 42 L C 1.988 178.919 176.870 0.101 0.000 1.133 42 L CA 0.635 55.425 54.840 -0.083 0.000 0.816 42 L CB -0.649 41.018 42.059 -0.654 0.000 0.933 42 L HN 0.280 nan 8.230 nan 0.000 0.449 43 G N -0.801 108.114 108.800 0.192 0.000 3.226 43 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.190 43 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.190 43 G C 0.459 175.502 174.900 0.237 0.000 1.988 43 G CA 0.067 45.372 45.100 0.342 0.000 0.859 43 G HN 0.068 nan 8.290 nan 0.000 0.631 44 D N 0.650 121.231 120.400 0.302 0.000 2.389 44 D HA 0.336 4.976 4.640 -0.000 0.000 0.206 44 D C 1.362 177.642 176.300 -0.033 0.000 1.055 44 D CA 0.171 54.245 54.000 0.124 0.000 0.856 44 D CB 0.605 41.498 40.800 0.155 0.000 0.957 44 D HN 0.331 nan 8.370 nan 0.000 0.509 45 A N 0.530 123.403 122.820 0.087 0.000 2.327 45 A HA 0.324 4.644 4.320 -0.000 0.000 0.255 45 A C -0.845 176.713 177.584 -0.043 0.000 1.099 45 A CA -0.097 51.935 52.037 -0.007 0.000 0.801 45 A CB 0.365 19.434 19.000 0.116 0.000 1.062 45 A HN 0.157 nan 8.150 nan 0.000 0.496 46 Y N 0.468 120.585 120.300 -0.305 0.000 2.331 46 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 46 Y C -1.004 174.704 175.900 -0.321 0.000 1.020 46 Y CA -1.242 56.697 58.100 -0.269 0.000 1.136 46 Y CB 1.119 39.439 38.460 -0.234 0.000 1.157 46 Y HN 0.647 nan 8.280 nan 0.000 0.444 47 I N 8.673 128.847 120.570 -0.659 0.000 2.321 47 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 47 I C -0.921 174.804 176.117 -0.654 0.000 0.998 47 I CA -0.494 60.434 61.300 -0.619 0.000 1.227 47 I CB 0.253 38.004 38.000 -0.415 0.000 1.368 47 I HN 0.832 nan 8.210 nan 0.000 0.466 48 R N 4.566 124.725 120.500 -0.568 0.000 2.867 48 R HA 0.714 5.054 4.340 -0.000 0.000 0.268 48 R C -1.541 174.579 176.300 -0.300 0.000 1.014 48 R CA -0.822 55.026 56.100 -0.420 0.000 0.946 48 R CB 1.849 31.799 30.300 -0.584 0.000 1.208 48 R HN 0.488 nan 8.270 nan 0.000 0.477 49 S N -0.276 115.162 115.700 -0.436 0.000 2.557 49 S HA 0.420 4.890 4.470 -0.000 0.000 0.291 49 S C -0.125 174.280 174.600 -0.324 0.000 1.116 49 S CA -0.853 56.958 58.200 -0.648 0.000 0.992 49 S CB 1.489 63.961 63.200 -1.213 0.000 1.028 49 S HN 0.710 nan 8.310 nan 0.000 0.484 50 R N 2.115 122.471 120.500 -0.240 0.000 2.397 50 R HA 0.187 4.527 4.340 -0.000 0.000 0.241 50 R C -0.711 175.515 176.300 -0.124 0.000 0.914 50 R CA 0.177 56.194 56.100 -0.139 0.000 1.071 50 R CB 0.181 30.424 30.300 -0.096 0.000 1.116 50 R HN 0.744 nan 8.270 nan 0.000 0.524 51 D N -0.266 120.035 120.400 -0.166 0.000 2.772 51 D HA 0.087 4.727 4.640 -0.000 0.000 0.326 51 D C -0.545 175.677 176.300 -0.131 0.000 1.207 51 D CA -0.621 53.307 54.000 -0.120 0.000 0.777 51 D CB 0.168 40.909 40.800 -0.098 0.000 1.169 51 D HN -0.236 nan 8.370 nan 0.000 0.506 52 E N 0.734 120.861 120.200 -0.121 0.000 2.068 52 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 52 E C 1.432 177.978 176.600 -0.090 0.000 1.358 52 E CA 1.369 57.713 56.400 -0.093 0.000 0.696 52 E CB -1.537 28.134 29.700 -0.048 0.000 1.065 52 E HN 0.847 nan 8.360 nan 0.000 0.327 53 G N -0.874 107.816 108.800 -0.184 0.000 2.179 53 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.260 53 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.260 53 G C 0.976 175.875 174.900 -0.002 0.000 0.977 53 G CA 0.685 45.753 45.100 -0.054 0.000 0.641 53 G HN 0.449 nan 8.290 nan 0.000 0.533 54 K N -0.025 120.335 120.400 -0.066 0.000 2.103 54 K HA 0.177 4.497 4.320 -0.000 0.000 0.204 54 K C 1.356 177.959 176.600 0.005 0.000 1.052 54 K CA 1.587 57.862 56.287 -0.021 0.000 0.945 54 K CB 0.010 32.486 32.500 -0.039 0.000 0.722 54 K HN 0.726 nan 8.250 nan 0.000 0.443 55 T N -2.802 111.715 114.554 -0.062 0.000 2.853 55 T HA 0.490 4.840 4.350 -0.000 0.000 0.311 55 T C -1.359 173.267 174.700 -0.123 0.000 1.307 55 T CA -0.984 61.133 62.100 0.029 0.000 1.019 55 T CB 1.202 70.097 68.868 0.046 0.000 1.264 55 T HN -0.056 nan 8.240 nan 0.000 0.497 56 Y N -0.362 119.964 120.300 0.044 0.000 2.553 56 Y HA 0.708 5.258 4.550 -0.000 0.000 0.347 56 Y C 0.444 176.198 175.900 -0.243 0.000 1.019 56 Y CA -0.881 57.167 58.100 -0.088 0.000 1.032 56 Y CB 2.055 40.468 38.460 -0.079 0.000 1.284 56 Y HN 1.262 nan 8.280 nan 0.000 0.466 57 C N 0.974 120.083 119.300 -0.318 0.000 2.971 57 C HA 0.893 5.353 4.460 -0.000 0.000 0.310 57 C C -0.968 173.537 174.990 -0.808 0.000 1.285 57 C CA -1.207 57.391 59.018 -0.701 0.000 1.593 57 C CB 1.126 28.646 27.740 -0.367 0.000 2.076 57 C HN 0.817 nan 8.230 nan 0.000 0.472 58 M N 2.058 121.044 119.600 -1.023 0.000 2.383 58 M HA 0.443 4.923 4.480 -0.000 0.000 0.325 58 M C -0.612 175.080 176.300 -1.013 0.000 1.092 58 M CA -0.109 54.603 55.300 -0.979 0.000 0.961 58 M CB 1.898 33.846 32.600 -1.087 0.000 1.672 58 M HN 0.757 nan 8.290 nan 0.000 0.438 59 Q N 2.342 121.653 119.800 -0.815 0.000 2.282 59 Q HA 0.653 4.992 4.340 -0.000 0.000 0.260 59 Q C -1.599 174.002 176.000 -0.664 0.000 0.964 59 Q CA -0.303 55.161 55.803 -0.564 0.000 0.880 59 Q CB 2.269 30.924 28.738 -0.137 0.000 1.286 59 Q HN 0.534 nan 8.270 nan 0.000 0.445 60 F N 0.616 120.498 119.950 -0.114 0.000 2.546 60 F HA 0.485 5.012 4.527 -0.000 0.000 0.320 60 F C -0.040 175.641 175.800 -0.197 0.000 1.076 60 F CA -0.804 57.052 58.000 -0.239 0.000 0.928 60 F CB 2.138 41.125 39.000 -0.021 0.000 1.189 60 F HN 0.449 nan 8.300 nan 0.000 0.465 61 E N 2.800 122.855 120.200 -0.242 0.000 2.349 61 E HA 0.242 4.591 4.350 -0.000 0.000 0.290 61 E C -2.188 174.285 176.600 -0.212 0.000 0.901 61 E CA -0.495 55.854 56.400 -0.084 0.000 0.800 61 E CB 1.253 30.904 29.700 -0.080 0.000 1.303 61 E HN 0.571 nan 8.360 nan 0.000 0.397 62 W N 3.766 125.223 121.300 0.262 0.000 3.033 62 W HA 0.316 4.976 4.660 -0.000 0.000 0.336 62 W C 0.735 177.416 176.519 0.270 0.000 1.173 62 W CA -0.695 56.805 57.345 0.260 0.000 1.185 62 W CB 2.084 31.734 29.460 0.316 0.000 1.425 62 W HN 0.612 nan 8.180 nan 0.000 0.536 63 K N 1.269 121.957 120.400 0.480 0.000 2.007 63 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 63 K C 0.766 177.605 176.600 0.398 0.000 1.047 63 K CA 0.945 57.438 56.287 0.343 0.000 0.937 63 K CB -0.233 32.396 32.500 0.215 0.000 0.718 63 K HN 0.250 nan 8.250 nan 0.000 0.438 64 N N 1.770 120.666 118.700 0.326 0.000 2.427 64 N HA -0.081 4.659 4.740 -0.000 0.000 0.269 64 N C 0.472 176.085 175.510 0.172 0.000 1.235 64 N CA 0.308 53.483 53.050 0.209 0.000 0.934 64 N CB 1.369 39.929 38.487 0.122 0.000 1.121 64 N HN 0.110 nan 8.380 nan 0.000 0.480 65 K N 4.726 125.150 120.400 0.040 0.000 2.057 65 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 65 K C 1.708 178.196 176.600 -0.186 0.000 1.049 65 K CA 1.631 57.740 56.287 -0.296 0.000 0.931 65 K CB -0.446 31.717 32.500 -0.562 0.000 0.714 65 K HN 0.590 nan 8.250 nan 0.000 0.440 66 A N -0.109 122.661 122.820 -0.083 0.000 1.873 66 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 66 A C 2.237 179.812 177.584 -0.014 0.000 1.193 66 A CA 1.877 53.885 52.037 -0.047 0.000 0.629 66 A CB -1.193 17.800 19.000 -0.012 0.000 0.826 66 A HN 0.522 nan 8.150 nan 0.000 0.447 67 Y N -0.465 119.730 120.300 -0.175 0.000 2.181 67 Y HA -0.213 4.336 4.550 -0.000 0.000 0.288 67 Y C 2.381 178.093 175.900 -0.314 0.000 1.146 67 Y CA 2.168 60.091 58.100 -0.296 0.000 1.164 67 Y CB -0.477 37.691 38.460 -0.486 0.000 0.982 67 Y HN 0.380 nan 8.280 nan 0.000 0.515 68 M N 0.452 119.924 119.600 -0.213 0.000 2.080 68 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 68 M C 1.629 177.840 176.300 -0.150 0.000 1.068 68 M CA 2.260 57.496 55.300 -0.107 0.000 1.109 68 M CB -0.720 31.963 32.600 0.138 0.000 1.342 68 M HN 0.174 nan 8.290 nan 0.000 0.405 69 D N -1.452 118.867 120.400 -0.135 0.000 2.144 69 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 69 D C 1.944 178.191 176.300 -0.089 0.000 0.984 69 D CA 1.656 55.591 54.000 -0.108 0.000 0.834 69 D CB -0.581 40.152 40.800 -0.112 0.000 0.955 69 D HN 0.638 nan 8.370 nan 0.000 0.465 70 H N 0.762 119.719 119.070 -0.189 0.000 2.321 70 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 70 H C 1.964 177.185 175.328 -0.179 0.000 1.087 70 H CA 1.561 57.512 56.048 -0.163 0.000 1.319 70 H CB -0.156 29.505 29.762 -0.169 0.000 1.379 70 H HN -0.106 nan 8.280 nan 0.000 0.501 71 V N -0.609 119.118 119.914 -0.313 0.000 2.358 71 V HA -0.289 3.830 4.120 -0.000 0.000 0.246 71 V C 2.856 178.858 176.094 -0.153 0.000 1.047 71 V CA 1.603 63.725 62.300 -0.298 0.000 1.035 71 V CB -0.751 30.774 31.823 -0.497 0.000 0.658 71 V HN 0.658 nan 8.190 nan 0.000 0.452 72 C N -0.264 118.949 119.300 -0.145 0.000 2.413 72 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 72 C C 2.675 177.677 174.990 0.021 0.000 1.248 72 C CA 1.181 60.196 59.018 -0.004 0.000 1.742 72 C CB -1.082 26.667 27.740 0.014 0.000 2.017 72 C HN 0.612 nan 8.230 nan 0.000 0.481 73 L N 0.695 121.876 121.223 -0.069 0.000 2.093 73 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 73 L C 2.193 178.993 176.870 -0.116 0.000 1.085 73 L CA 1.616 56.408 54.840 -0.080 0.000 0.755 73 L CB -0.905 41.085 42.059 -0.114 0.000 0.904 73 L HN 0.308 nan 8.230 nan 0.000 0.435 74 L N -1.189 119.900 121.223 -0.223 0.000 2.083 74 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 74 L C 1.332 178.012 176.870 -0.317 0.000 1.083 74 L CA 1.774 56.417 54.840 -0.328 0.000 0.752 74 L CB -0.573 41.200 42.059 -0.477 0.000 0.899 74 L HN 0.347 nan 8.230 nan 0.000 0.433 75 Y N -0.838 119.500 120.300 0.064 0.000 2.625 75 Y HA 0.091 4.641 4.550 -0.000 0.000 0.285 75 Y C 1.680 177.737 175.900 0.262 0.000 1.168 75 Y CA 0.049 58.313 58.100 0.273 0.000 1.250 75 Y CB -0.312 38.334 38.460 0.310 0.000 1.130 75 Y HN 0.266 nan 8.280 nan 0.000 0.526 76 D N 1.356 121.869 120.400 0.188 0.000 2.412 76 D HA -0.335 4.304 4.640 -0.000 0.000 0.191 76 D C 2.185 178.545 176.300 0.100 0.000 1.019 76 D CA 2.458 56.524 54.000 0.111 0.000 0.866 76 D CB 0.061 40.882 40.800 0.035 0.000 0.966 76 D HN 0.447 nan 8.370 nan 0.000 0.459 77 Q N -0.793 119.001 119.800 -0.010 0.000 2.500 77 Q HA -0.132 4.208 4.340 -0.000 0.000 0.213 77 Q C 1.399 177.311 176.000 -0.147 0.000 0.974 77 Q CA 0.901 56.641 55.803 -0.105 0.000 0.918 77 Q CB -0.730 27.803 28.738 -0.341 0.000 0.980 77 Q HN 0.638 nan 8.270 nan 0.000 0.505 78 W N 0.455 121.807 121.300 0.088 0.000 3.177 78 W HA 0.319 4.979 4.660 -0.000 0.000 0.309 78 W C 0.072 176.357 176.519 -0.390 0.000 1.224 78 W CA -0.430 56.718 57.345 -0.328 0.000 1.718 78 W CB 0.944 30.363 29.460 -0.068 0.000 1.078 78 W HN -0.221 nan 8.180 nan 0.000 0.618 79 V N 2.191 122.205 119.914 0.168 0.000 2.313 79 V HA 0.082 4.201 4.120 -0.000 0.000 0.278 79 V C 0.782 176.983 176.094 0.178 0.000 1.017 79 V CA -0.512 61.891 62.300 0.171 0.000 0.823 79 V CB 1.115 33.070 31.823 0.220 0.000 1.010 79 V HN -0.073 nan 8.190 nan 0.000 0.443 80 L N 3.128 124.481 121.223 0.215 0.000 2.056 80 L HA 0.044 4.383 4.340 -0.000 0.000 0.207 80 L C 1.304 178.245 176.870 0.118 0.000 1.078 80 L CA 1.563 56.508 54.840 0.175 0.000 0.749 80 L CB -0.339 41.847 42.059 0.211 0.000 0.901 80 L HN 0.617 nan 8.230 nan 0.000 0.433 81 S N -1.550 114.228 115.700 0.130 0.000 2.621 81 S HA 0.572 5.042 4.470 -0.000 0.000 0.302 81 S C -2.199 172.478 174.600 0.128 0.000 1.093 81 S CA -1.011 57.259 58.200 0.116 0.000 1.017 81 S CB 1.641 64.911 63.200 0.116 0.000 1.077 81 S HN -0.051 nan 8.310 nan 0.000 0.517 82 P HA 0.338 nan 4.420 nan 0.000 0.274 82 P C -2.639 174.772 177.300 0.185 0.000 1.260 82 P CA -1.081 62.092 63.100 0.122 0.000 0.793 82 P CB -0.503 31.262 31.700 0.109 0.000 1.048 83 P HA 0.139 nan 4.420 nan 0.000 0.275 83 P C -0.879 176.723 177.300 0.503 0.000 1.227 83 P CA 0.217 63.510 63.100 0.322 0.000 0.781 83 P CB 0.220 32.063 31.700 0.237 0.000 0.906 84 H N 1.909 121.204 119.070 0.375 0.000 2.489 84 H HA 0.266 4.822 4.556 -0.000 0.000 0.322 84 H C 0.028 175.473 175.328 0.195 0.000 1.091 84 H CA -0.538 55.675 56.048 0.275 0.000 1.291 84 H CB 0.826 30.674 29.762 0.143 0.000 1.436 84 H HN 0.093 nan 8.280 nan 0.000 0.480 85 K N 4.467 124.491 120.400 -0.626 0.000 2.322 85 K HA 0.151 4.471 4.320 -0.000 0.000 0.283 85 K C -0.848 175.260 176.600 -0.820 0.000 1.042 85 K CA -0.286 55.328 56.287 -1.120 0.000 0.958 85 K CB 0.308 32.102 32.500 -1.177 0.000 0.984 85 K HN 0.680 nan 8.250 nan 0.000 0.473 86 K N 4.026 124.092 120.400 -0.557 0.000 2.358 86 K HA 0.247 4.567 4.320 -0.000 0.000 0.260 86 K C -1.050 175.391 176.600 -0.264 0.000 0.956 86 K CA -0.527 55.592 56.287 -0.280 0.000 0.834 86 K CB 1.844 34.277 32.500 -0.112 0.000 1.102 86 K HN 0.532 nan 8.250 nan 0.000 0.431 87 E N 3.137 123.219 120.200 -0.197 0.000 2.218 87 E HA 0.368 4.718 4.350 -0.000 0.000 0.263 87 E C -0.858 175.683 176.600 -0.098 0.000 0.879 87 E CA -0.730 55.576 56.400 -0.156 0.000 0.762 87 E CB 1.969 31.575 29.700 -0.157 0.000 1.166 87 E HN 0.345 nan 8.360 nan 0.000 0.415 88 R N 1.002 121.451 120.500 -0.085 0.000 2.855 88 R HA 0.634 4.973 4.340 -0.000 0.000 0.266 88 R C -1.125 175.138 176.300 -0.063 0.000 1.034 88 R CA -1.029 55.032 56.100 -0.064 0.000 0.944 88 R CB 1.769 32.034 30.300 -0.059 0.000 1.219 88 R HN 0.170 nan 8.270 nan 0.000 0.474 89 V N 2.483 122.364 119.914 -0.053 0.000 2.384 89 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 89 V C -0.296 175.758 176.094 -0.066 0.000 1.020 89 V CA -0.983 61.285 62.300 -0.054 0.000 0.850 89 V CB 1.390 33.191 31.823 -0.037 0.000 0.987 89 V HN 0.640 nan 8.190 nan 0.000 0.436 90 N N 2.371 121.010 118.700 -0.102 0.000 2.255 90 N HA 0.055 4.795 4.740 -0.000 0.000 0.253 90 N C 1.134 176.572 175.510 -0.120 0.000 1.313 90 N CA -0.038 52.906 53.050 -0.177 0.000 0.912 90 N CB 0.049 38.346 38.487 -0.315 0.000 1.145 90 N HN 0.889 nan 8.380 nan 0.000 0.511 91 H N -1.477 117.581 119.070 -0.020 0.000 2.547 91 H HA 0.173 4.729 4.556 -0.000 0.000 0.272 91 H C 0.823 176.141 175.328 -0.017 0.000 0.989 91 H CA 0.838 56.876 56.048 -0.018 0.000 1.214 91 H CB -0.468 29.284 29.762 -0.017 0.000 1.389 91 H HN 0.337 nan 8.280 nan 0.000 0.577 92 L N 0.556 121.783 121.223 0.007 0.000 2.685 92 L HA 0.321 4.661 4.340 -0.000 0.000 0.233 92 L C 1.207 178.077 176.870 0.001 0.000 1.173 92 L CA 0.163 55.039 54.840 0.060 0.000 0.961 92 L CB -0.054 41.995 42.059 -0.016 0.000 1.217 92 L HN 0.633 nan 8.230 nan 0.000 0.478 93 G N 0.546 109.342 108.800 -0.007 0.000 2.258 93 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.274 93 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.274 93 G C 0.064 174.944 174.900 -0.033 0.000 1.021 93 G CA 0.079 45.170 45.100 -0.015 0.000 0.798 93 G HN 0.452 nan 8.290 nan 0.000 0.507 94 N N -0.521 118.146 118.700 -0.056 0.000 2.430 94 N HA 0.465 5.205 4.740 -0.000 0.000 0.292 94 N C -0.205 175.267 175.510 -0.063 0.000 1.051 94 N CA -0.668 52.347 53.050 -0.059 0.000 0.917 94 N CB 1.743 40.187 38.487 -0.071 0.000 1.164 94 N HN 0.177 nan 8.380 nan 0.000 0.484 95 L N 3.214 124.405 121.223 -0.054 0.000 2.325 95 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 95 L C -0.908 175.925 176.870 -0.062 0.000 1.089 95 L CA -0.226 54.580 54.840 -0.057 0.000 0.836 95 L CB 0.369 42.398 42.059 -0.051 0.000 1.184 95 L HN 0.196 nan 8.230 nan 0.000 0.444 96 V N 6.913 126.785 119.914 -0.071 0.000 2.417 96 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 96 V C 0.250 176.293 176.094 -0.085 0.000 1.024 96 V CA -0.595 61.663 62.300 -0.069 0.000 0.861 96 V CB 1.520 33.302 31.823 -0.068 0.000 0.985 96 V HN 0.564 nan 8.190 nan 0.000 0.436 97 I N 4.693 125.213 120.570 -0.084 0.000 2.412 97 I HA 0.704 4.873 4.170 -0.000 0.000 0.296 97 I C 0.256 176.305 176.117 -0.114 0.000 0.987 97 I CA -0.056 61.160 61.300 -0.140 0.000 1.180 97 I CB 2.214 40.129 38.000 -0.143 0.000 1.340 97 I HN 0.834 nan 8.210 nan 0.000 0.455 98 T N 0.241 114.675 114.554 -0.201 0.000 2.816 98 T HA 0.544 4.893 4.350 -0.000 0.000 0.299 98 T C -1.540 173.010 174.700 -0.249 0.000 1.230 98 T CA -0.908 61.144 62.100 -0.080 0.000 1.007 98 T CB 1.432 70.302 68.868 0.003 0.000 1.289 98 T HN 0.421 nan 8.240 nan 0.000 0.508 99 W N -0.208 121.158 121.300 0.110 0.000 2.702 99 W HA 0.701 5.361 4.660 -0.000 0.000 0.331 99 W C 0.298 176.910 176.519 0.155 0.000 1.049 99 W CA -0.532 56.885 57.345 0.121 0.000 1.230 99 W CB 2.382 31.935 29.460 0.155 0.000 1.408 99 W HN 1.156 nan 8.180 nan 0.000 0.492 100 G N 0.696 109.719 108.800 0.371 0.000 2.482 100 G HA2 0.898 4.858 3.960 -0.000 0.000 0.317 100 G HA3 0.898 4.858 3.960 -0.000 0.000 0.317 100 G C -1.482 173.619 174.900 0.334 0.000 1.241 100 G CA -0.636 44.642 45.100 0.296 0.000 0.967 100 G HN 0.799 nan 8.290 nan 0.000 0.482 101 A N 1.063 124.065 122.820 0.303 0.000 2.566 101 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 101 A C -1.420 176.330 177.584 0.277 0.000 1.071 101 A CA -0.575 51.648 52.037 0.310 0.000 0.658 101 A CB 2.141 21.358 19.000 0.363 0.000 1.285 101 A HN 1.484 nan 8.150 nan 0.000 0.427 102 Q N -0.416 119.521 119.800 0.228 0.000 2.647 102 Q HA 0.551 4.891 4.340 -0.000 0.000 0.283 102 Q C -0.765 175.258 176.000 0.039 0.000 0.943 102 Q CA -0.004 55.820 55.803 0.036 0.000 0.813 102 Q CB 0.546 29.241 28.738 -0.072 0.000 1.477 102 Q HN 1.590 nan 8.270 nan 0.000 0.393 103 T N -1.108 113.361 114.554 -0.141 0.000 2.847 103 T HA 0.717 5.067 4.350 -0.000 0.000 0.279 103 T C 0.418 175.035 174.700 -0.138 0.000 0.984 103 T CA -0.447 61.550 62.100 -0.171 0.000 0.988 103 T CB 0.170 68.833 68.868 -0.341 0.000 1.040 103 T HN 0.437 nan 8.240 nan 0.000 0.528 104 F N -0.343 119.725 119.950 0.196 0.000 2.378 104 F HA 0.553 5.080 4.527 -0.000 0.000 0.319 104 F C 0.727 176.615 175.800 0.147 0.000 1.155 104 F CA -1.798 56.302 58.000 0.167 0.000 1.157 104 F CB 0.187 39.341 39.000 0.257 0.000 1.252 104 F HN 0.820 nan 8.300 nan 0.000 0.550 105 K N 0.886 121.541 120.400 0.425 0.000 2.237 105 K HA 0.350 4.670 4.320 -0.000 0.000 0.270 105 K C -0.969 175.997 176.600 0.609 0.000 1.015 105 K CA -0.412 56.060 56.287 0.308 0.000 0.949 105 K CB 0.917 33.488 32.500 0.119 0.000 0.976 105 K HN 0.956 nan 8.250 nan 0.000 0.472 106 H N 0.688 120.050 119.070 0.487 0.000 3.060 106 H HA -0.040 4.516 4.556 -0.000 0.000 0.330 106 H C -0.459 175.084 175.328 0.358 0.000 1.305 106 H CA -0.426 55.913 56.048 0.484 0.000 1.209 106 H CB 2.055 32.272 29.762 0.757 0.000 1.913 106 H HN 0.915 nan 8.280 nan 0.000 0.534 107 Q N 2.562 122.444 119.800 0.138 0.000 2.291 107 Q HA -0.029 4.311 4.340 -0.000 0.000 0.205 107 Q C 1.372 177.528 176.000 0.261 0.000 0.970 107 Q CA 1.389 57.302 55.803 0.184 0.000 0.876 107 Q CB 0.084 28.848 28.738 0.043 0.000 0.935 107 Q HN 0.610 nan 8.270 nan 0.000 0.455 108 A N 0.174 123.276 122.820 0.470 0.000 2.024 108 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 108 A C 1.428 178.850 177.584 -0.270 0.000 1.164 108 A CA 1.111 53.145 52.037 -0.005 0.000 0.643 108 A CB -0.731 18.041 19.000 -0.380 0.000 0.806 108 A HN 0.512 nan 8.150 nan 0.000 0.451 109 F N 0.366 120.294 119.950 -0.035 0.000 2.558 109 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 109 F C 1.887 177.635 175.800 -0.087 0.000 1.119 109 F CA 0.823 58.761 58.000 -0.103 0.000 1.451 109 F CB -0.387 38.553 39.000 -0.101 0.000 1.091 109 F HN 0.194 nan 8.300 nan 0.000 0.563 110 N N 0.645 119.434 118.700 0.148 0.000 2.149 110 N HA -0.200 4.539 4.740 -0.000 0.000 0.188 110 N C 1.827 177.315 175.510 -0.037 0.000 1.019 110 N CA 1.026 54.103 53.050 0.045 0.000 0.857 110 N CB -0.384 38.188 38.487 0.141 0.000 0.997 110 N HN 0.258 nan 8.380 nan 0.000 0.426 111 K N 0.644 121.051 120.400 0.013 0.000 2.103 111 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 111 K C 1.808 178.481 176.600 0.121 0.000 1.048 111 K CA 0.862 57.178 56.287 0.048 0.000 0.930 111 K CB -0.090 32.431 32.500 0.036 0.000 0.716 111 K HN 0.156 nan 8.250 nan 0.000 0.444 112 L N -0.005 121.272 121.223 0.091 0.000 2.068 112 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 112 L C 2.557 179.401 176.870 -0.044 0.000 1.076 112 L CA 1.000 55.849 54.840 0.016 0.000 0.753 112 L CB -0.455 41.604 42.059 0.000 0.000 0.910 112 L HN 0.279 nan 8.230 nan 0.000 0.439 113 A N 0.616 123.304 122.820 -0.220 0.000 1.892 113 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 113 A C 1.886 179.347 177.584 -0.204 0.000 1.188 113 A CA 2.447 54.227 52.037 -0.429 0.000 0.631 113 A CB -1.059 17.110 19.000 -1.386 0.000 0.822 113 A HN 0.582 nan 8.150 nan 0.000 0.447 114 N N 0.009 118.594 118.700 -0.192 0.000 2.149 114 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 114 N C 1.364 176.765 175.510 -0.181 0.000 1.019 114 N CA 1.149 54.121 53.050 -0.130 0.000 0.857 114 N CB -0.390 38.041 38.487 -0.094 0.000 0.997 114 N HN 0.455 nan 8.380 nan 0.000 0.426 115 L N -0.219 120.832 121.223 -0.285 0.000 2.551 115 L HA -0.127 4.213 4.340 -0.000 0.000 0.230 115 L C 0.308 176.694 176.870 -0.807 0.000 1.163 115 L CA 0.977 55.445 54.840 -0.620 0.000 0.826 115 L CB -0.233 41.300 42.059 -0.876 0.000 0.943 115 L HN 0.235 nan 8.230 nan 0.000 0.452 116 F N -0.932 118.878 119.950 -0.234 0.000 2.791 116 F HA 0.367 4.893 4.527 -0.000 0.000 0.316 116 F C 0.368 176.078 175.800 -0.150 0.000 1.134 116 F CA -0.294 57.585 58.000 -0.203 0.000 1.222 116 F CB 0.493 39.367 39.000 -0.210 0.000 1.034 116 F HN -0.188 nan 8.300 nan 0.000 0.516 117 I N 1.264 121.824 120.570 -0.016 0.000 2.447 117 I HA 0.488 4.658 4.170 -0.000 0.000 0.287 117 I C -1.036 175.058 176.117 -0.039 0.000 1.023 117 I CA -0.980 60.316 61.300 -0.007 0.000 1.083 117 I CB 2.089 40.096 38.000 0.012 0.000 1.245 117 I HN -0.356 nan 8.210 nan 0.000 0.434 118 V N 5.745 125.640 119.914 -0.032 0.000 2.577 118 V HA 0.390 4.509 4.120 -0.000 0.000 0.303 118 V C 0.229 176.313 176.094 -0.018 0.000 1.042 118 V CA -0.650 61.627 62.300 -0.039 0.000 0.872 118 V CB 1.701 33.488 31.823 -0.061 0.000 0.998 118 V HN 0.886 nan 8.190 nan 0.000 0.423 119 N N 3.546 122.240 118.700 -0.011 0.000 2.741 119 N HA -0.196 4.543 4.740 -0.000 0.000 0.251 119 N C 0.536 176.050 175.510 0.006 0.000 1.112 119 N CA 1.281 54.330 53.050 -0.002 0.000 0.750 119 N CB -0.865 37.621 38.487 -0.001 0.000 1.119 119 N HN 0.996 nan 8.380 nan 0.000 0.561 120 N N -0.866 117.838 118.700 0.008 0.000 2.814 120 N HA -0.204 4.536 4.740 -0.000 0.000 0.247 120 N C -0.684 174.840 175.510 0.024 0.000 1.089 120 N CA 1.803 54.864 53.050 0.018 0.000 0.682 120 N CB -0.784 37.714 38.487 0.018 0.000 0.970 120 N HN 0.871 nan 8.380 nan 0.000 0.554 121 K N -0.684 119.729 120.400 0.023 0.000 2.546 121 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 121 K C -0.534 176.086 176.600 0.033 0.000 0.937 121 K CA -1.101 55.204 56.287 0.030 0.000 0.833 121 K CB 1.311 33.828 32.500 0.027 0.000 1.378 121 K HN 0.069 nan 8.250 nan 0.000 0.432 122 K N 1.858 122.285 120.400 0.045 0.000 2.447 122 K HA 0.221 4.540 4.320 -0.000 0.000 0.281 122 K C -1.185 175.436 176.600 0.035 0.000 1.031 122 K CA 0.807 57.123 56.287 0.048 0.000 1.019 122 K CB 0.734 33.262 32.500 0.047 0.000 0.918 122 K HN 0.720 nan 8.250 nan 0.000 0.476 123 T N 3.464 118.040 114.554 0.036 0.000 2.700 123 T HA 0.287 4.637 4.350 -0.000 0.000 0.307 123 T C -1.297 173.380 174.700 -0.038 0.000 1.580 123 T CA -0.869 61.221 62.100 -0.015 0.000 0.992 123 T CB 0.519 69.373 68.868 -0.023 0.000 1.577 123 T HN 0.392 nan 8.240 nan 0.000 0.496 124 I N 2.551 123.038 120.570 -0.137 0.000 2.337 124 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 124 I C -2.408 173.592 176.117 -0.194 0.000 1.041 124 I CA -2.702 58.484 61.300 -0.191 0.000 1.199 124 I CB 0.313 38.123 38.000 -0.317 0.000 1.370 124 I HN 0.289 nan 8.210 nan 0.000 0.470 125 P HA 0.039 nan 4.420 nan 0.000 0.268 125 P C -0.045 177.063 177.300 -0.321 0.000 1.205 125 P CA -0.120 62.818 63.100 -0.270 0.000 0.771 125 P CB 0.481 32.038 31.700 -0.238 0.000 0.858 126 N N 3.231 121.598 118.700 -0.555 0.000 2.441 126 N HA -0.030 4.709 4.740 -0.000 0.000 0.251 126 N C 0.493 175.894 175.510 -0.183 0.000 1.242 126 N CA 0.447 53.134 53.050 -0.605 0.000 0.898 126 N CB -0.163 37.827 38.487 -0.830 0.000 1.100 126 N HN 0.332 nan 8.380 nan 0.000 0.443 127 N N -0.199 118.492 118.700 -0.016 0.000 2.984 127 N HA -0.196 4.544 4.740 -0.000 0.000 0.227 127 N C 0.580 176.113 175.510 0.038 0.000 0.903 127 N CA 0.967 54.025 53.050 0.014 0.000 0.995 127 N CB -1.250 37.231 38.487 -0.010 0.000 1.065 127 N HN 0.567 nan 8.380 nan 0.000 0.585 128 L N 0.929 122.157 121.223 0.008 0.000 2.046 128 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 128 L C 2.037 178.971 176.870 0.107 0.000 1.077 128 L CA 1.770 56.628 54.840 0.029 0.000 0.747 128 L CB -0.534 41.411 42.059 -0.188 0.000 0.896 128 L HN 0.102 nan 8.230 nan 0.000 0.432 129 V N -0.057 119.915 119.914 0.097 0.000 2.233 129 V HA -0.309 3.810 4.120 -0.000 0.000 0.247 129 V C 2.600 178.775 176.094 0.136 0.000 1.050 129 V CA 2.036 64.439 62.300 0.171 0.000 1.010 129 V CB -0.774 31.191 31.823 0.236 0.000 0.637 129 V HN 0.436 nan 8.190 nan 0.000 0.444 130 E N 0.950 121.194 120.200 0.073 0.000 2.065 130 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 130 E C 1.960 178.514 176.600 -0.077 0.000 1.016 130 E CA 1.893 58.288 56.400 -0.009 0.000 0.818 130 E CB -0.375 29.317 29.700 -0.013 0.000 0.749 130 E HN 0.584 nan 8.360 nan 0.000 0.453 131 N N -1.422 117.200 118.700 -0.131 0.000 2.422 131 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 131 N C 0.667 175.815 175.510 -0.602 0.000 1.080 131 N CA 0.713 53.518 53.050 -0.409 0.000 0.893 131 N CB 0.342 38.455 38.487 -0.624 0.000 0.973 131 N HN 0.310 nan 8.380 nan 0.000 0.456 132 Y N -0.414 119.895 120.300 0.015 0.000 2.476 132 Y HA 0.340 4.890 4.550 -0.000 0.000 0.274 132 Y C 0.498 176.430 175.900 0.054 0.000 1.120 132 Y CA -0.638 57.486 58.100 0.040 0.000 1.214 132 Y CB 0.591 39.043 38.460 -0.014 0.000 1.285 132 Y HN -0.154 nan 8.280 nan 0.000 0.520 133 L N 3.518 124.873 121.223 0.220 0.000 2.600 133 L HA 0.161 4.501 4.340 -0.000 0.000 0.278 133 L C 0.631 177.690 176.870 0.314 0.000 1.139 133 L CA 0.064 55.042 54.840 0.230 0.000 0.933 133 L CB 0.017 42.240 42.059 0.273 0.000 1.266 133 L HN 0.252 nan 8.230 nan 0.000 0.471 134 T N 1.315 115.998 114.554 0.215 0.000 2.881 134 T HA 0.416 4.766 4.350 -0.000 0.000 0.278 134 T C -1.780 172.993 174.700 0.121 0.000 0.982 134 T CA -1.802 60.426 62.100 0.214 0.000 0.989 134 T CB 1.268 70.207 68.868 0.117 0.000 1.058 134 T HN 0.279 nan 8.240 nan 0.000 0.529 135 P HA -0.102 nan 4.420 nan 0.000 0.216 135 P C 1.788 178.942 177.300 -0.244 0.000 1.150 135 P CA 1.077 64.143 63.100 -0.057 0.000 0.843 135 P CB -0.055 31.708 31.700 0.105 0.000 0.787 136 M N -0.833 118.468 119.600 -0.500 0.000 2.086 136 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 136 M C 1.970 178.163 176.300 -0.178 0.000 1.067 136 M CA 1.952 56.723 55.300 -0.881 0.000 1.116 136 M CB -0.449 31.681 32.600 -0.783 0.000 1.348 136 M HN -0.167 nan 8.290 nan 0.000 0.407 137 S N 0.994 116.656 115.700 -0.062 0.000 2.365 137 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 137 S C 1.669 176.405 174.600 0.227 0.000 1.039 137 S CA 1.709 59.958 58.200 0.082 0.000 1.033 137 S CB -0.679 62.567 63.200 0.076 0.000 0.887 137 S HN 0.512 nan 8.310 nan 0.000 0.447 138 L N 1.654 122.966 121.223 0.148 0.000 2.083 138 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 138 L C 2.343 179.329 176.870 0.192 0.000 1.083 138 L CA 1.721 56.683 54.840 0.204 0.000 0.752 138 L CB -1.038 40.954 42.059 -0.112 0.000 0.899 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 A N -1.339 121.531 122.820 0.084 0.000 1.877 139 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 139 A C 2.131 179.827 177.584 0.187 0.000 1.186 139 A CA 1.967 54.055 52.037 0.085 0.000 0.620 139 A CB -1.097 17.952 19.000 0.082 0.000 0.822 139 A HN 0.516 nan 8.150 nan 0.000 0.443 140 Y N -2.324 118.109 120.300 0.223 0.000 2.293 140 Y HA -0.189 4.360 4.550 -0.000 0.000 0.291 140 Y C 2.185 178.337 175.900 0.420 0.000 1.137 140 Y CA 1.065 59.356 58.100 0.319 0.000 1.202 140 Y CB -0.478 38.149 38.460 0.279 0.000 0.990 140 Y HN 0.627 nan 8.280 nan 0.000 0.537 141 W N 0.040 121.540 121.300 0.335 0.000 2.358 141 W HA -0.277 4.383 4.660 -0.000 0.000 0.303 141 W C 2.160 178.823 176.519 0.240 0.000 1.208 141 W CA 1.251 58.766 57.345 0.283 0.000 1.274 141 W CB -1.293 28.327 29.460 0.266 0.000 1.138 141 W HN 0.147 nan 8.180 nan 0.000 0.515 142 F N 0.931 121.022 119.950 0.235 0.000 2.075 142 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 142 F C 2.512 178.320 175.800 0.013 0.000 1.113 142 F CA 2.728 60.766 58.000 0.064 0.000 1.218 142 F CB -0.771 38.279 39.000 0.083 0.000 0.984 142 F HN -0.240 nan 8.300 nan 0.000 0.472 143 M N -0.086 119.483 119.600 -0.051 0.000 2.202 143 M HA -0.224 4.255 4.480 -0.000 0.000 0.262 143 M C 1.536 177.649 176.300 -0.310 0.000 1.063 143 M CA 1.749 56.854 55.300 -0.325 0.000 1.097 143 M CB -0.604 31.773 32.600 -0.372 0.000 1.382 143 M HN 0.131 nan 8.290 nan 0.000 0.413 144 D N 0.453 120.879 120.400 0.043 0.000 2.113 144 D HA -0.095 4.545 4.640 -0.000 0.000 0.206 144 D C 1.289 177.663 176.300 0.124 0.000 0.979 144 D CA 1.218 55.372 54.000 0.257 0.000 0.862 144 D CB -0.134 40.969 40.800 0.504 0.000 1.013 144 D HN 0.203 nan 8.370 nan 0.000 0.455 145 D N -0.346 120.125 120.400 0.118 0.000 2.369 145 D HA 0.180 4.820 4.640 -0.000 0.000 0.211 145 D C 0.809 177.011 176.300 -0.163 0.000 1.077 145 D CA 0.043 54.058 54.000 0.025 0.000 0.842 145 D CB 0.369 41.258 40.800 0.148 0.000 0.947 145 D HN 0.045 nan 8.370 nan 0.000 0.509 146 G N -0.306 108.255 108.800 -0.399 0.000 2.606 146 G HA2 0.505 4.465 3.960 -0.000 0.000 0.252 146 G HA3 0.505 4.465 3.960 -0.000 0.000 0.252 146 G C 0.315 174.885 174.900 -0.550 0.000 1.206 146 G CA 0.180 44.904 45.100 -0.626 0.000 0.861 146 G HN 0.209 nan 8.290 nan 0.000 0.561 147 G N -0.734 107.916 108.800 -0.251 0.000 2.488 147 G HA2 0.517 4.477 3.960 -0.000 0.000 0.301 147 G HA3 0.517 4.477 3.960 -0.000 0.000 0.301 147 G C -1.095 173.809 174.900 0.006 0.000 1.339 147 G CA -0.917 44.152 45.100 -0.051 0.000 0.803 147 G HN 0.638 nan 8.290 nan 0.000 0.482 148 K N -0.268 120.031 120.400 -0.167 0.000 2.090 148 K HA 0.255 4.575 4.320 -0.000 0.000 0.249 148 K C 0.460 176.857 176.600 -0.339 0.000 0.995 148 K CA -0.900 55.160 56.287 -0.379 0.000 0.914 148 K CB 2.056 34.135 32.500 -0.700 0.000 1.057 148 K HN 0.633 nan 8.250 nan 0.000 0.462 149 W N 1.658 122.751 121.300 -0.345 0.000 2.525 149 W HA -0.009 4.651 4.660 -0.000 0.000 0.288 149 W C -0.215 176.211 176.519 -0.155 0.000 1.200 149 W CA 0.931 58.180 57.345 -0.161 0.000 1.349 149 W CB 0.476 29.900 29.460 -0.060 0.000 1.102 149 W HN 0.476 nan 8.180 nan 0.000 0.558 150 D N -0.121 120.069 120.400 -0.349 0.000 2.414 150 D HA 0.120 4.759 4.640 -0.000 0.000 0.232 150 D C -0.429 175.660 176.300 -0.352 0.000 1.070 150 D CA -0.550 53.229 54.000 -0.368 0.000 0.839 150 D CB 0.523 41.234 40.800 -0.147 0.000 1.079 150 D HN -0.023 nan 8.370 nan 0.000 0.521 151 Y N 1.473 121.688 120.300 -0.142 0.000 2.466 151 Y HA 0.160 4.710 4.550 -0.000 0.000 0.272 151 Y C 0.961 176.822 175.900 -0.066 0.000 1.169 151 Y CA -0.435 57.616 58.100 -0.082 0.000 1.285 151 Y CB 0.146 38.560 38.460 -0.076 0.000 1.078 151 Y HN 0.253 nan 8.280 nan 0.000 0.523 152 N N 2.391 121.107 118.700 0.026 0.000 2.412 152 N HA -0.050 4.690 4.740 -0.000 0.000 0.254 152 N C -0.058 175.455 175.510 0.005 0.000 1.232 152 N CA 0.406 53.461 53.050 0.009 0.000 0.880 152 N CB 0.608 39.084 38.487 -0.017 0.000 1.076 152 N HN 0.278 nan 8.380 nan 0.000 0.458 153 K N 1.972 122.378 120.400 0.011 0.000 2.336 153 K HA -0.051 4.269 4.320 -0.000 0.000 0.262 153 K C 0.705 177.301 176.600 -0.007 0.000 0.992 153 K CA 0.093 56.383 56.287 0.005 0.000 0.927 153 K CB 0.342 32.846 32.500 0.007 0.000 0.956 153 K HN 0.559 nan 8.250 nan 0.000 0.495 154 N N -0.835 117.858 118.700 -0.011 0.000 2.946 154 N HA -0.271 4.469 4.740 -0.000 0.000 0.223 154 N C -0.063 175.433 175.510 -0.023 0.000 0.850 154 N CA 1.307 54.347 53.050 -0.016 0.000 1.057 154 N CB -0.908 37.573 38.487 -0.011 0.000 1.020 154 N HN 0.609 nan 8.380 nan 0.000 0.616 155 S N -0.089 115.595 115.700 -0.025 0.000 2.542 155 S HA 0.103 4.573 4.470 -0.000 0.000 0.287 155 S C 1.101 175.675 174.600 -0.044 0.000 1.315 155 S CA 0.969 59.151 58.200 -0.030 0.000 1.037 155 S CB 0.415 63.592 63.200 -0.038 0.000 0.822 155 S HN 0.384 nan 8.310 nan 0.000 0.513 156 T N 1.363 115.895 114.554 -0.037 0.000 3.200 156 T HA 0.250 4.599 4.350 -0.000 0.000 0.284 156 T C 0.138 174.803 174.700 -0.059 0.000 1.009 156 T CA -0.645 61.423 62.100 -0.053 0.000 0.907 156 T CB -0.373 68.473 68.868 -0.036 0.000 1.120 156 T HN 0.517 nan 8.240 nan 0.000 0.534 157 N N 2.383 121.059 118.700 -0.040 0.000 2.442 157 N HA 0.140 4.879 4.740 -0.000 0.000 0.265 157 N C 0.686 176.130 175.510 -0.109 0.000 1.138 157 N CA -0.153 52.889 53.050 -0.013 0.000 0.956 157 N CB 0.933 39.480 38.487 0.100 0.000 1.067 157 N HN 0.106 nan 8.380 nan 0.000 0.474 158 K N 1.145 121.450 120.400 -0.158 0.000 2.404 158 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 158 K C 0.154 176.600 176.600 -0.256 0.000 1.023 158 K CA -0.062 56.019 56.287 -0.343 0.000 1.094 158 K CB 0.053 32.322 32.500 -0.385 0.000 0.841 158 K HN 0.371 nan 8.250 nan 0.000 0.523 159 S N 1.607 117.209 115.700 -0.163 0.000 2.563 159 S HA 0.081 4.550 4.470 -0.000 0.000 0.284 159 S C 0.485 174.921 174.600 -0.273 0.000 1.331 159 S CA 0.123 58.147 58.200 -0.293 0.000 1.047 159 S CB 0.529 63.507 63.200 -0.369 0.000 0.859 159 S HN 0.049 nan 8.310 nan 0.000 0.514 160 I N 2.214 122.529 120.570 -0.426 0.000 2.797 160 I HA 0.593 4.763 4.170 -0.000 0.000 0.307 160 I C -0.135 175.763 176.117 -0.364 0.000 1.033 160 I CA -0.756 60.353 61.300 -0.317 0.000 1.071 160 I CB 1.774 39.522 38.000 -0.420 0.000 1.255 160 I HN 0.298 nan 8.210 nan 0.000 0.445 161 V N 4.918 124.731 119.914 -0.169 0.000 2.841 161 V HA 0.506 4.625 4.120 -0.000 0.000 0.310 161 V C -0.538 175.473 176.094 -0.139 0.000 1.090 161 V CA -0.623 61.604 62.300 -0.122 0.000 0.930 161 V CB 2.899 34.762 31.823 0.067 0.000 1.014 161 V HN 0.417 nan 8.190 nan 0.000 0.425 162 L N 3.731 124.842 121.223 -0.188 0.000 2.325 162 L HA 0.537 4.876 4.340 -0.000 0.000 0.281 162 L C -0.038 176.775 176.870 -0.095 0.000 1.004 162 L CA -0.505 54.182 54.840 -0.255 0.000 0.823 162 L CB 1.675 43.399 42.059 -0.559 0.000 1.236 162 L HN 0.573 nan 8.230 nan 0.000 0.415 163 N N 2.271 120.940 118.700 -0.052 0.000 2.508 163 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 163 N C 0.486 175.977 175.510 -0.032 0.000 1.145 163 N CA 0.007 53.045 53.050 -0.020 0.000 0.973 163 N CB 1.063 39.540 38.487 -0.016 0.000 1.305 163 N HN 0.610 nan 8.380 nan 0.000 0.506 164 T N -1.201 113.329 114.554 -0.041 0.000 3.243 164 T HA 0.103 4.453 4.350 -0.000 0.000 0.264 164 T C 1.092 175.638 174.700 -0.258 0.000 1.000 164 T CA -0.337 61.665 62.100 -0.163 0.000 0.901 164 T CB 0.189 69.137 68.868 0.133 0.000 1.083 164 T HN 0.132 nan 8.240 nan 0.000 0.559 165 Q N 1.791 121.480 119.800 -0.186 0.000 2.443 165 Q HA -0.068 4.272 4.340 -0.000 0.000 0.213 165 Q C 2.256 178.163 176.000 -0.156 0.000 0.982 165 Q CA 1.529 57.242 55.803 -0.151 0.000 0.894 165 Q CB -0.310 28.376 28.738 -0.086 0.000 0.947 165 Q HN 0.803 nan 8.270 nan 0.000 0.480 166 S N -1.317 114.230 115.700 -0.255 0.000 2.548 166 S HA 0.142 4.612 4.470 -0.000 0.000 0.215 166 S C 0.289 174.931 174.600 0.069 0.000 0.976 166 S CA -0.481 57.640 58.200 -0.132 0.000 0.908 166 S CB 0.038 63.150 63.200 -0.147 0.000 0.781 166 S HN 0.189 nan 8.310 nan 0.000 0.519 167 F N 2.964 122.919 119.950 0.008 0.000 2.378 167 F HA 0.409 4.936 4.527 -0.000 0.000 0.325 167 F C 1.392 177.184 175.800 -0.013 0.000 1.097 167 F CA -1.096 56.919 58.000 0.024 0.000 1.079 167 F CB 0.895 39.932 39.000 0.062 0.000 1.240 167 F HN 0.021 nan 8.300 nan 0.000 0.519 168 T N -1.728 112.976 114.554 0.250 0.000 2.860 168 T HA 0.126 4.476 4.350 -0.000 0.000 0.299 168 T C 0.745 175.544 174.700 0.165 0.000 1.045 168 T CA -0.406 61.806 62.100 0.186 0.000 1.071 168 T CB 0.572 69.561 68.868 0.202 0.000 0.985 168 T HN 0.413 nan 8.240 nan 0.000 0.537 169 F N 0.251 120.294 119.950 0.154 0.000 2.161 169 F HA 0.005 4.531 4.527 -0.000 0.000 0.300 169 F C 2.698 178.574 175.800 0.127 0.000 1.089 169 F CA 1.828 59.910 58.000 0.136 0.000 1.282 169 F CB -0.311 38.747 39.000 0.097 0.000 1.010 169 F HN 0.824 nan 8.300 nan 0.000 0.485 170 E N 0.391 120.773 120.200 0.303 0.000 2.106 170 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 170 E C 1.976 178.741 176.600 0.274 0.000 0.984 170 E CA 1.328 57.855 56.400 0.212 0.000 0.806 170 E CB -0.072 29.761 29.700 0.221 0.000 0.750 170 E HN 0.495 nan 8.360 nan 0.000 0.458 171 E N -0.108 120.259 120.200 0.279 0.000 2.051 171 E HA -0.175 4.174 4.350 -0.000 0.000 0.192 171 E C 2.182 178.945 176.600 0.271 0.000 0.991 171 E CA 1.532 58.088 56.400 0.259 0.000 0.799 171 E CB 0.100 29.870 29.700 0.116 0.000 0.748 171 E HN 0.150 nan 8.360 nan 0.000 0.449 172 V N 1.149 121.223 119.914 0.266 0.000 2.407 172 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 172 V C 2.185 178.422 176.094 0.239 0.000 1.055 172 V CA 1.724 64.196 62.300 0.285 0.000 1.049 172 V CB -0.429 31.524 31.823 0.217 0.000 0.662 172 V HN 0.175 nan 8.190 nan 0.000 0.455 173 E N -0.208 120.103 120.200 0.184 0.000 2.085 173 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 173 E C 1.994 178.616 176.600 0.037 0.000 0.994 173 E CA 1.741 58.191 56.400 0.084 0.000 0.801 173 E CB -0.423 29.273 29.700 -0.006 0.000 0.743 173 E HN 0.727 nan 8.360 nan 0.000 0.453 174 Y N -0.160 120.219 120.300 0.133 0.000 2.200 174 Y HA -0.125 4.424 4.550 -0.000 0.000 0.290 174 Y C 2.171 178.154 175.900 0.137 0.000 1.137 174 Y CA 0.990 59.155 58.100 0.109 0.000 1.163 174 Y CB -0.094 38.407 38.460 0.070 0.000 0.988 174 Y HN 0.035 nan 8.280 nan 0.000 0.518 175 L N -1.175 120.245 121.223 0.329 0.000 2.042 175 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 175 L C 2.281 179.351 176.870 0.334 0.000 1.076 175 L CA 0.972 56.016 54.840 0.339 0.000 0.749 175 L CB -0.724 41.596 42.059 0.434 0.000 0.893 175 L HN 0.105 nan 8.230 nan 0.000 0.432 176 V N 0.080 120.159 119.914 0.275 0.000 2.343 176 V HA -0.318 3.801 4.120 -0.000 0.000 0.247 176 V C 2.585 178.799 176.094 0.201 0.000 1.051 176 V CA 1.957 64.394 62.300 0.227 0.000 1.036 176 V CB -0.474 31.464 31.823 0.191 0.000 0.654 176 V HN 0.465 nan 8.190 nan 0.000 0.451 177 K N 0.186 120.690 120.400 0.174 0.000 2.032 177 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 177 K C 2.119 178.818 176.600 0.165 0.000 1.048 177 K CA 1.912 58.285 56.287 0.144 0.000 0.927 177 K CB -0.660 31.914 32.500 0.123 0.000 0.712 177 K HN 0.482 nan 8.250 nan 0.000 0.441 178 G N 1.028 109.950 108.800 0.203 0.000 2.422 178 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.218 178 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.218 178 G C 1.361 176.414 174.900 0.255 0.000 1.146 178 G CA 0.477 45.697 45.100 0.199 0.000 0.769 178 G HN 0.173 nan 8.290 nan 0.000 0.547 179 L N 0.366 121.785 121.223 0.327 0.000 2.056 179 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 179 L C 2.953 180.015 176.870 0.320 0.000 1.078 179 L CA 1.223 56.313 54.840 0.418 0.000 0.749 179 L CB -0.686 41.582 42.059 0.348 0.000 0.901 179 L HN 0.170 nan 8.230 nan 0.000 0.433 180 R N -0.759 119.872 120.500 0.217 0.000 2.061 180 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 180 R C 2.036 178.409 176.300 0.122 0.000 1.140 180 R CA 1.366 57.564 56.100 0.162 0.000 0.940 180 R CB -0.486 29.893 30.300 0.131 0.000 0.839 180 R HN 0.399 nan 8.270 nan 0.000 0.429 181 N N 0.991 119.747 118.700 0.094 0.000 2.058 181 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 181 N C 1.653 177.149 175.510 -0.024 0.000 1.037 181 N CA 1.310 54.383 53.050 0.039 0.000 0.848 181 N CB -0.191 38.316 38.487 0.035 0.000 1.021 181 N HN 0.211 nan 8.380 nan 0.000 0.422 182 K N -0.425 119.931 120.400 -0.073 0.000 2.103 182 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 182 K C 0.514 176.779 176.600 -0.559 0.000 1.052 182 K CA 0.961 57.030 56.287 -0.363 0.000 0.945 182 K CB 0.063 32.246 32.500 -0.528 0.000 0.722 182 K HN 0.084 nan 8.250 nan 0.000 0.443 183 F N 1.516 121.517 119.950 0.085 0.000 2.683 183 F HA 0.174 4.701 4.527 -0.000 0.000 0.306 183 F C -0.231 175.614 175.800 0.075 0.000 1.102 183 F CA -0.652 57.397 58.000 0.081 0.000 1.244 183 F CB 0.790 39.854 39.000 0.107 0.000 1.029 183 F HN -0.032 nan 8.300 nan 0.000 0.545 184 Q N 0.211 120.118 119.800 0.177 0.000 2.434 184 Q HA -0.239 4.101 4.340 -0.000 0.000 0.299 184 Q C -0.673 175.418 176.000 0.152 0.000 1.286 184 Q CA 0.723 56.606 55.803 0.133 0.000 0.872 184 Q CB -2.608 26.187 28.738 0.094 0.000 1.193 184 Q HN 0.533 nan 8.270 nan 0.000 0.466 185 L N 1.403 122.739 121.223 0.189 0.000 2.290 185 L HA 0.276 4.616 4.340 -0.000 0.000 0.284 185 L C 0.947 177.885 176.870 0.113 0.000 1.078 185 L CA -0.567 54.362 54.840 0.148 0.000 0.815 185 L CB 0.694 42.852 42.059 0.163 0.000 1.162 185 L HN 0.039 nan 8.230 nan 0.000 0.435 186 N N 4.070 122.823 118.700 0.088 0.000 2.400 186 N HA 0.181 4.920 4.740 -0.000 0.000 0.267 186 N C -0.795 174.784 175.510 0.116 0.000 1.208 186 N CA -0.298 52.819 53.050 0.112 0.000 0.951 186 N CB 0.110 38.660 38.487 0.105 0.000 1.227 186 N HN 0.691 nan 8.380 nan 0.000 0.488 187 C N 2.689 122.092 119.300 0.172 0.000 3.291 187 C HA 0.946 5.406 4.460 -0.000 0.000 0.316 187 C C -1.406 173.781 174.990 0.328 0.000 1.391 187 C CA -1.150 57.949 59.018 0.134 0.000 1.394 187 C CB 0.514 28.252 27.740 -0.004 0.000 1.744 187 C HN 0.665 nan 8.230 nan 0.000 0.461 188 Y N -2.146 118.217 120.300 0.106 0.000 2.687 188 Y HA 0.647 5.197 4.550 -0.000 0.000 0.338 188 Y C -1.039 174.923 175.900 0.103 0.000 1.189 188 Y CA -1.484 56.669 58.100 0.090 0.000 1.097 188 Y CB -0.107 38.383 38.460 0.051 0.000 1.342 188 Y HN 0.687 nan 8.280 nan 0.000 0.461 189 V N 2.516 122.580 119.914 0.249 0.000 2.715 189 V HA 0.293 4.413 4.120 -0.000 0.000 0.299 189 V C -0.128 176.085 176.094 0.199 0.000 1.054 189 V CA -0.200 62.217 62.300 0.196 0.000 1.077 189 V CB 0.849 32.825 31.823 0.255 0.000 0.972 189 V HN 0.719 nan 8.190 nan 0.000 0.484 190 K N 3.887 124.372 120.400 0.143 0.000 2.469 190 K HA 0.604 4.924 4.320 -0.000 0.000 0.254 190 K C -1.201 175.520 176.600 0.202 0.000 0.939 190 K CA -0.778 55.590 56.287 0.135 0.000 0.812 190 K CB 2.572 35.075 32.500 0.005 0.000 1.301 190 K HN 0.465 nan 8.250 nan 0.000 0.433 191 I N 1.763 122.472 120.570 0.233 0.000 2.428 191 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 191 I C -0.089 176.148 176.117 0.199 0.000 1.019 191 I CA -0.226 61.236 61.300 0.270 0.000 1.351 191 I CB 0.891 39.048 38.000 0.262 0.000 1.412 191 I HN 0.559 nan 8.210 nan 0.000 0.513 192 N N 6.274 125.076 118.700 0.170 0.000 2.500 192 N HA 0.157 4.897 4.740 -0.000 0.000 0.291 192 N C -0.949 174.623 175.510 0.103 0.000 1.092 192 N CA -0.537 52.591 53.050 0.130 0.000 0.890 192 N CB 0.824 39.382 38.487 0.117 0.000 1.466 192 N HN 0.516 nan 8.380 nan 0.000 0.507 193 K N 2.738 123.193 120.400 0.091 0.000 3.096 193 K HA -0.297 4.022 4.320 -0.000 0.000 0.266 193 K C -0.075 176.586 176.600 0.102 0.000 1.043 193 K CA 0.930 57.263 56.287 0.075 0.000 0.758 193 K CB -1.945 30.585 32.500 0.050 0.000 1.260 193 K HN 0.994 nan 8.250 nan 0.000 0.481 194 N N -0.130 118.655 118.700 0.141 0.000 2.714 194 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 194 N C -0.960 174.726 175.510 0.295 0.000 1.117 194 N CA 1.538 54.709 53.050 0.201 0.000 0.719 194 N CB -0.088 38.485 38.487 0.142 0.000 1.081 194 N HN 0.506 nan 8.380 nan 0.000 0.557 195 K N -0.139 120.387 120.400 0.209 0.000 2.435 195 K HA 0.492 4.812 4.320 -0.000 0.000 0.251 195 K C -2.857 173.657 176.600 -0.144 0.000 0.954 195 K CA -1.756 54.540 56.287 0.015 0.000 0.820 195 K CB 2.103 34.588 32.500 -0.024 0.000 1.292 195 K HN -0.113 nan 8.250 nan 0.000 0.436 196 P HA 0.212 nan 4.420 nan 0.000 0.281 196 P C -0.850 176.372 177.300 -0.130 0.000 1.252 196 P CA -0.229 62.606 63.100 -0.443 0.000 0.778 196 P CB 0.233 31.485 31.700 -0.747 0.000 0.895 197 I N -0.342 120.222 120.570 -0.009 0.000 2.828 197 I HA 0.577 4.747 4.170 -0.000 0.000 0.302 197 I C -0.781 175.361 176.117 0.042 0.000 1.101 197 I CA -1.607 59.710 61.300 0.029 0.000 1.031 197 I CB 2.260 40.302 38.000 0.070 0.000 1.231 197 I HN 0.067 nan 8.210 nan 0.000 0.427 198 I N 3.771 124.348 120.570 0.012 0.000 2.331 198 I HA 0.255 4.425 4.170 -0.000 0.000 0.292 198 I C -1.135 174.916 176.117 -0.110 0.000 0.998 198 I CA -0.555 60.728 61.300 -0.028 0.000 1.267 198 I CB 1.177 39.143 38.000 -0.056 0.000 1.386 198 I HN 0.556 nan 8.210 nan 0.000 0.476 199 Y N 7.803 127.907 120.300 -0.327 0.000 2.335 199 Y HA 0.544 5.094 4.550 -0.000 0.000 0.339 199 Y C -0.523 175.076 175.900 -0.501 0.000 0.987 199 Y CA -0.599 57.198 58.100 -0.504 0.000 1.140 199 Y CB 0.871 38.819 38.460 -0.853 0.000 1.173 199 Y HN 0.362 nan 8.280 nan 0.000 0.486 200 I N 6.463 126.471 120.570 -0.938 0.000 2.371 200 I HA 0.129 4.298 4.170 -0.000 0.000 0.282 200 I C -0.386 175.247 176.117 -0.807 0.000 1.031 200 I CA -0.721 60.166 61.300 -0.687 0.000 1.180 200 I CB 0.866 38.478 38.000 -0.647 0.000 1.336 200 I HN 0.680 nan 8.210 nan 0.000 0.467 201 D N 3.629 123.738 120.400 -0.485 0.000 2.506 201 D HA -0.085 4.554 4.640 -0.000 0.000 0.234 201 D C 1.530 177.733 176.300 -0.162 0.000 1.143 201 D CA 0.491 54.357 54.000 -0.223 0.000 0.871 201 D CB 1.099 41.965 40.800 0.109 0.000 1.190 201 D HN 0.617 nan 8.370 nan 0.000 0.459 202 S N 3.656 119.290 115.700 -0.109 0.000 2.440 202 S HA -0.319 4.151 4.470 -0.000 0.000 0.240 202 S C 2.029 176.653 174.600 0.040 0.000 1.014 202 S CA 0.923 59.101 58.200 -0.037 0.000 0.980 202 S CB -0.414 62.764 63.200 -0.036 0.000 0.775 202 S HN 0.729 nan 8.310 nan 0.000 0.499 203 M N 1.766 121.387 119.600 0.035 0.000 2.144 203 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 203 M C 0.992 177.330 176.300 0.063 0.000 1.067 203 M CA 1.890 57.222 55.300 0.053 0.000 1.095 203 M CB -0.399 32.235 32.600 0.056 0.000 1.365 203 M HN 0.408 nan 8.290 nan 0.000 0.406 204 S N -0.886 114.845 115.700 0.052 0.000 2.540 204 S HA 0.006 4.475 4.470 -0.000 0.000 0.218 204 S C 0.986 175.633 174.600 0.078 0.000 0.977 204 S CA -0.424 57.812 58.200 0.061 0.000 0.918 204 S CB -0.370 62.859 63.200 0.048 0.000 0.806 204 S HN 0.588 nan 8.310 nan 0.000 0.496 205 Y N 2.928 123.217 120.300 -0.018 0.000 2.062 205 Y HA -0.260 4.290 4.550 -0.000 0.000 0.276 205 Y C 1.712 177.670 175.900 0.097 0.000 1.189 205 Y CA 1.558 59.660 58.100 0.004 0.000 1.130 205 Y CB -0.594 37.834 38.460 -0.053 0.000 0.959 205 Y HN 0.235 nan 8.280 nan 0.000 0.499 206 L N -0.504 120.632 121.223 -0.144 0.000 2.131 206 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 206 L C 2.404 179.225 176.870 -0.081 0.000 1.092 206 L CA 1.297 56.035 54.840 -0.170 0.000 0.759 206 L CB -0.368 41.690 42.059 -0.001 0.000 0.903 206 L HN 0.335 nan 8.230 nan 0.000 0.435 207 I N -1.840 118.718 120.570 -0.020 0.000 2.202 207 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 207 I C 2.312 178.413 176.117 -0.027 0.000 1.091 207 I CA 1.190 62.495 61.300 0.008 0.000 1.368 207 I CB -0.329 37.709 38.000 0.065 0.000 1.058 207 I HN 0.171 nan 8.210 nan 0.000 0.410 208 F N 1.209 121.054 119.950 -0.175 0.000 2.065 208 F HA -0.352 4.174 4.527 -0.000 0.000 0.298 208 F C 2.590 178.207 175.800 -0.305 0.000 1.112 208 F CA 1.901 59.758 58.000 -0.239 0.000 1.212 208 F CB -0.782 38.069 39.000 -0.248 0.000 0.975 208 F HN 0.069 nan 8.300 nan 0.000 0.476 209 Y N 1.432 121.454 120.300 -0.463 0.000 2.165 209 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 209 Y C 2.284 177.945 175.900 -0.398 0.000 1.155 209 Y CA 2.264 60.027 58.100 -0.562 0.000 1.164 209 Y CB -0.924 37.082 38.460 -0.757 0.000 0.978 209 Y HN 0.084 nan 8.280 nan 0.000 0.513 210 N N 0.258 118.741 118.700 -0.362 0.000 2.381 210 N HA -0.109 4.630 4.740 -0.000 0.000 0.182 210 N C 1.807 177.124 175.510 -0.322 0.000 1.025 210 N CA 1.191 54.029 53.050 -0.354 0.000 0.888 210 N CB -0.232 38.172 38.487 -0.139 0.000 0.965 210 N HN 0.437 nan 8.380 nan 0.000 0.438 211 L N 0.644 121.670 121.223 -0.328 0.000 2.044 211 L HA 0.001 4.341 4.340 -0.000 0.000 0.205 211 L C 2.161 178.886 176.870 -0.241 0.000 1.075 211 L CA 0.861 55.547 54.840 -0.257 0.000 0.747 211 L CB -0.264 41.587 42.059 -0.346 0.000 0.903 211 L HN 0.151 nan 8.230 nan 0.000 0.435 212 I N -3.593 116.712 120.570 -0.440 0.000 3.427 212 I HA -0.059 4.111 4.170 -0.000 0.000 0.288 212 I C 2.393 178.352 176.117 -0.264 0.000 1.249 212 I CA 0.483 61.616 61.300 -0.279 0.000 1.421 212 I CB -0.297 37.409 38.000 -0.491 0.000 1.086 212 I HN 0.137 nan 8.210 nan 0.000 0.448 213 K N 2.380 122.459 120.400 -0.535 0.000 2.052 213 K HA -0.175 4.145 4.320 -0.000 0.000 0.215 213 K C -0.479 175.889 176.600 -0.388 0.000 1.053 213 K CA 2.657 58.581 56.287 -0.604 0.000 0.934 213 K CB -1.182 30.785 32.500 -0.890 0.000 0.717 213 K HN 0.310 nan 8.250 nan 0.000 0.450 214 P HA -0.137 nan 4.420 nan 0.000 0.221 214 P C 0.172 177.086 177.300 -0.643 0.000 1.145 214 P CA 1.310 64.051 63.100 -0.598 0.000 0.795 214 P CB 0.004 31.190 31.700 -0.856 0.000 0.775 215 Y N -1.988 118.254 120.300 -0.097 0.000 2.442 215 Y HA 0.221 4.771 4.550 -0.000 0.000 0.250 215 Y C 1.055 176.876 175.900 -0.132 0.000 1.113 215 Y CA -0.825 57.252 58.100 -0.039 0.000 1.273 215 Y CB -0.611 37.886 38.460 0.062 0.000 1.138 215 Y HN -0.178 nan 8.280 nan 0.000 0.522 216 L N 1.234 122.423 121.223 -0.057 0.000 2.395 216 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 216 L C 0.101 176.890 176.870 -0.136 0.000 1.133 216 L CA -1.093 53.678 54.840 -0.115 0.000 0.812 216 L CB 0.350 42.364 42.059 -0.075 0.000 1.125 216 L HN 0.073 nan 8.230 nan 0.000 0.452 217 I N -1.569 118.891 120.570 -0.183 0.000 2.566 217 I HA 0.465 4.635 4.170 -0.000 0.000 0.303 217 I C -1.876 174.192 176.117 -0.081 0.000 0.983 217 I CA -2.136 59.065 61.300 -0.166 0.000 1.235 217 I CB 1.173 39.017 38.000 -0.261 0.000 1.386 217 I HN 0.369 nan 8.210 nan 0.000 0.494 218 P HA -0.248 nan 4.420 nan 0.000 0.217 218 P C 1.042 178.358 177.300 0.027 0.000 1.158 218 P CA 1.688 64.787 63.100 -0.003 0.000 0.887 218 P CB -0.099 31.600 31.700 -0.002 0.000 0.792 219 Q N -1.973 117.838 119.800 0.019 0.000 2.541 219 Q HA -0.013 4.326 4.340 -0.000 0.000 0.215 219 Q C 1.433 177.518 176.000 0.142 0.000 0.977 219 Q CA 0.985 56.829 55.803 0.068 0.000 0.934 219 Q CB -0.592 28.166 28.738 0.034 0.000 0.988 219 Q HN 0.310 nan 8.270 nan 0.000 0.521 220 M N -0.652 118.966 119.600 0.028 0.000 2.331 220 M HA 0.245 4.725 4.480 -0.000 0.000 0.266 220 M C 1.336 177.539 176.300 -0.161 0.000 1.055 220 M CA 0.191 55.422 55.300 -0.114 0.000 1.048 220 M CB 0.314 32.761 32.600 -0.255 0.000 1.460 220 M HN 0.076 nan 8.290 nan 0.000 0.519 221 M N -0.271 119.334 119.600 0.008 0.000 2.426 221 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 221 M C 1.492 177.819 176.300 0.046 0.000 1.068 221 M CA 1.690 57.019 55.300 0.048 0.000 1.066 221 M CB -0.496 32.152 32.600 0.079 0.000 1.399 221 M HN 0.509 nan 8.290 nan 0.000 0.449 222 Y N -1.988 118.345 120.300 0.055 0.000 2.439 222 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 222 Y C 1.621 177.574 175.900 0.089 0.000 1.130 222 Y CA 0.878 59.011 58.100 0.055 0.000 1.254 222 Y CB -0.896 37.581 38.460 0.029 0.000 1.000 222 Y HN 0.084 nan 8.280 nan 0.000 0.554 223 K N 0.930 120.897 120.400 -0.721 0.000 2.283 223 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 223 K C 0.272 176.915 176.600 0.072 0.000 1.048 223 K CA 0.346 56.404 56.287 -0.383 0.000 0.948 223 K CB -0.145 32.017 32.500 -0.563 0.000 0.742 223 K HN 0.302 nan 8.250 nan 0.000 0.458 224 L N 2.094 123.403 121.223 0.144 0.000 2.426 224 L HA 0.108 4.447 4.340 -0.000 0.000 0.271 224 L C -2.029 174.853 176.870 0.021 0.000 1.169 224 L CA -1.993 52.955 54.840 0.179 0.000 0.836 224 L CB 0.064 42.231 42.059 0.180 0.000 1.112 224 L HN -0.105 nan 8.230 nan 0.000 0.465 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 225 P CB 0.000 31.432 31.700 -0.447 0.000 0.726