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 3qhd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.206 176.300 -0.156 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.432 32.600 -0.280 0.000 1.302 2 D N 2.287 122.541 120.400 -0.243 0.000 2.619 2 D HA 0.316 4.956 4.640 -0.000 0.000 0.224 2 D C -1.216 175.010 176.300 -0.122 0.000 1.133 2 D CA 0.296 54.235 54.000 -0.103 0.000 1.017 2 D CB -0.259 40.505 40.800 -0.059 0.000 1.077 2 D HN 0.222 nan 8.370 nan 0.000 0.503 3 F N 2.092 122.089 119.950 0.080 0.000 2.382 3 F HA 0.428 4.955 4.527 -0.000 0.000 0.331 3 F C 1.269 177.113 175.800 0.074 0.000 1.121 3 F CA -0.150 57.897 58.000 0.078 0.000 1.183 3 F CB 0.770 39.798 39.000 0.047 0.000 1.207 3 F HN -0.072 nan 8.300 nan 0.000 0.555 4 R N 2.987 123.641 120.500 0.256 0.000 2.698 4 R HA 0.585 4.925 4.340 -0.000 0.000 0.275 4 R C -1.013 175.327 176.300 0.068 0.000 1.001 4 R CA -0.859 55.309 56.100 0.113 0.000 0.896 4 R CB 2.059 32.359 30.300 0.000 0.000 1.218 4 R HN 0.779 nan 8.270 nan 0.000 0.462 5 I N -2.027 118.562 120.570 0.032 0.000 2.562 5 I HA 0.890 5.060 4.170 -0.000 0.000 0.301 5 I C 0.031 176.140 176.117 -0.013 0.000 1.003 5 I CA -0.873 60.433 61.300 0.011 0.000 1.127 5 I CB 2.464 40.471 38.000 0.012 0.000 1.304 5 I HN 0.532 nan 8.210 nan 0.000 0.446 6 G N 3.742 112.533 108.800 -0.016 0.000 2.563 6 G HA2 0.651 4.611 3.960 -0.000 0.000 0.302 6 G HA3 0.651 4.611 3.960 -0.000 0.000 0.302 6 G C -1.641 173.261 174.900 0.003 0.000 1.301 6 G CA -0.630 44.462 45.100 -0.014 0.000 0.965 6 G HN 0.837 nan 8.290 nan 0.000 0.480 7 Q N -0.458 119.353 119.800 0.018 0.000 2.359 7 Q HA 0.770 5.110 4.340 -0.000 0.000 0.274 7 Q C -0.437 175.598 176.000 0.058 0.000 1.074 7 Q CA -0.933 54.890 55.803 0.034 0.000 0.810 7 Q CB 2.130 30.887 28.738 0.032 0.000 1.342 7 Q HN 0.939 nan 8.270 nan 0.000 0.427 8 G N 0.776 109.622 108.800 0.077 0.000 2.571 8 G HA2 0.585 4.545 3.960 -0.000 0.000 0.304 8 G HA3 0.585 4.545 3.960 -0.000 0.000 0.304 8 G C -2.290 172.714 174.900 0.173 0.000 1.314 8 G CA -0.866 44.301 45.100 0.111 0.000 0.975 8 G HN 0.609 nan 8.290 nan 0.000 0.485 9 Y N 0.947 121.274 120.300 0.044 0.000 2.457 9 Y HA 0.641 5.192 4.550 0.000 0.000 0.343 9 Y C -1.631 174.304 175.900 0.059 0.000 0.994 9 Y CA -0.826 57.301 58.100 0.045 0.000 1.031 9 Y CB 2.741 41.221 38.460 0.034 0.000 1.246 9 Y HN 0.622 nan 8.280 nan 0.000 0.449 10 D N 3.243 123.251 120.400 -0.654 0.000 2.655 10 D HA 0.576 5.216 4.640 -0.000 0.000 0.229 10 D C -2.035 173.872 176.300 -0.654 0.000 1.229 10 D CA -0.246 53.438 54.000 -0.527 0.000 0.807 10 D CB 2.662 43.419 40.800 -0.072 0.000 1.514 10 D HN 0.536 nan 8.370 nan 0.000 0.444 11 V N 2.919 122.553 119.914 -0.465 0.000 2.932 11 V HA 0.550 4.670 4.120 -0.000 0.000 0.307 11 V C -1.780 174.112 176.094 -0.336 0.000 1.147 11 V CA -0.326 61.813 62.300 -0.269 0.000 0.951 11 V CB 2.094 33.824 31.823 -0.155 0.000 1.031 11 V HN 0.711 nan 8.190 nan 0.000 0.426 12 H N 3.517 122.567 119.070 -0.032 0.000 2.821 12 H HA 0.457 5.014 4.556 0.000 0.000 0.373 12 H C -0.903 174.425 175.328 -0.001 0.000 1.165 12 H CA -0.614 55.427 56.048 -0.011 0.000 1.154 12 H CB 2.356 32.113 29.762 -0.008 0.000 1.765 12 H HN 0.677 nan 8.280 nan 0.000 0.549 13 Q N 1.475 121.342 119.800 0.111 0.000 2.373 13 Q HA 0.249 4.588 4.340 -0.000 0.000 0.255 13 Q C -0.240 175.817 176.000 0.095 0.000 0.980 13 Q CA -0.250 55.598 55.803 0.075 0.000 0.882 13 Q CB 1.227 29.990 28.738 0.042 0.000 1.249 13 Q HN 0.277 nan 8.270 nan 0.000 0.438 14 L N 3.138 124.417 121.223 0.092 0.000 2.264 14 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 14 L C -0.349 176.567 176.870 0.077 0.000 1.044 14 L CA -0.668 54.233 54.840 0.102 0.000 0.807 14 L CB 1.009 43.157 42.059 0.149 0.000 1.192 14 L HN 0.404 nan 8.230 nan 0.000 0.425 15 V N 2.170 122.120 119.914 0.060 0.000 2.962 15 V HA 0.716 4.836 4.120 -0.000 0.000 0.313 15 V C -2.625 173.478 176.094 0.016 0.000 1.099 15 V CA -2.280 60.040 62.300 0.034 0.000 0.971 15 V CB 1.860 33.700 31.823 0.029 0.000 1.028 15 V HN 0.458 nan 8.190 nan 0.000 0.430 16 P HA 0.310 nan 4.420 nan 0.000 0.272 16 P C 0.799 178.093 177.300 -0.011 0.000 1.230 16 P CA 1.491 64.580 63.100 -0.019 0.000 0.788 16 P CB 0.997 32.684 31.700 -0.022 0.000 0.949 17 G N 0.671 109.461 108.800 -0.018 0.000 2.160 17 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 17 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 17 G C 0.062 174.958 174.900 -0.007 0.000 1.008 17 G CA -0.075 45.017 45.100 -0.012 0.000 0.724 17 G HN 0.670 nan 8.290 nan 0.000 0.514 18 R N -0.444 120.054 120.500 -0.004 0.000 2.725 18 R HA 0.497 4.837 4.340 -0.000 0.000 0.277 18 R C -2.841 173.459 176.300 0.001 0.000 0.987 18 R CA -1.976 54.122 56.100 -0.003 0.000 0.901 18 R CB 2.083 32.382 30.300 -0.001 0.000 1.207 18 R HN 0.028 nan 8.270 nan 0.000 0.463 19 P HA 0.042 nan 4.420 nan 0.000 0.271 19 P C -1.134 176.162 177.300 -0.006 0.000 1.218 19 P CA -0.528 62.569 63.100 -0.005 0.000 0.780 19 P CB 0.553 32.242 31.700 -0.019 0.000 0.901 20 L N 4.606 125.833 121.223 0.007 0.000 2.261 20 L HA 0.399 4.738 4.340 -0.000 0.000 0.289 20 L C -0.904 175.923 176.870 -0.071 0.000 1.059 20 L CA 0.176 55.008 54.840 -0.013 0.000 0.816 20 L CB -0.587 41.490 42.059 0.030 0.000 1.191 20 L HN 0.232 nan 8.230 nan 0.000 0.431 21 I N 6.832 127.347 120.570 -0.091 0.000 2.410 21 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 21 I C -0.709 175.330 176.117 -0.131 0.000 1.009 21 I CA -0.280 60.954 61.300 -0.110 0.000 1.111 21 I CB 1.401 39.342 38.000 -0.099 0.000 1.262 21 I HN 0.465 nan 8.210 nan 0.000 0.443 22 I N 4.886 125.380 120.570 -0.127 0.000 2.499 22 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 22 I C 0.870 176.931 176.117 -0.094 0.000 1.048 22 I CA -0.617 60.612 61.300 -0.118 0.000 1.062 22 I CB 2.037 39.971 38.000 -0.110 0.000 1.238 22 I HN 0.816 nan 8.210 nan 0.000 0.426 23 G N 4.045 112.793 108.800 -0.086 0.000 2.283 23 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.280 23 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.280 23 G C 1.018 175.885 174.900 -0.055 0.000 1.029 23 G CA 0.710 45.774 45.100 -0.060 0.000 0.840 23 G HN 1.640 nan 8.290 nan 0.000 0.505 24 G N -3.231 105.527 108.800 -0.069 0.000 2.179 24 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.260 24 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.260 24 G C 0.407 175.274 174.900 -0.055 0.000 0.977 24 G CA 0.606 45.672 45.100 -0.057 0.000 0.641 24 G HN 1.686 nan 8.290 nan 0.000 0.533 25 V N 1.907 121.780 119.914 -0.067 0.000 2.383 25 V HA 0.511 4.631 4.120 -0.000 0.000 0.275 25 V C 0.764 176.785 176.094 -0.122 0.000 1.036 25 V CA -0.042 62.212 62.300 -0.077 0.000 0.889 25 V CB 1.506 33.289 31.823 -0.067 0.000 0.985 25 V HN 0.265 nan 8.190 nan 0.000 0.459 26 T N 7.120 121.614 114.554 -0.101 0.000 2.752 26 T HA 0.484 4.834 4.350 -0.000 0.000 0.295 26 T C -0.052 174.548 174.700 -0.168 0.000 0.923 26 T CA 0.288 62.325 62.100 -0.106 0.000 1.112 26 T CB -0.096 68.737 68.868 -0.058 0.000 0.884 26 T HN 0.390 nan 8.240 nan 0.000 0.525 27 I N 5.975 126.423 120.570 -0.204 0.000 2.362 27 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 27 I C -2.163 173.907 176.117 -0.078 0.000 0.994 27 I CA -2.799 58.322 61.300 -0.299 0.000 1.158 27 I CB 1.693 39.437 38.000 -0.427 0.000 1.315 27 I HN 0.302 nan 8.210 nan 0.000 0.451 28 P HA 0.037 nan 4.420 nan 0.000 0.261 28 P C -1.332 176.077 177.300 0.182 0.000 1.183 28 P CA 0.558 63.702 63.100 0.072 0.000 0.761 28 P CB 0.101 31.849 31.700 0.080 0.000 0.785 29 Y N 0.642 120.929 120.300 -0.020 0.000 2.638 29 Y HA 0.323 4.873 4.550 -0.000 0.000 0.334 29 Y C 0.992 176.885 175.900 -0.012 0.000 1.182 29 Y CA -0.399 57.693 58.100 -0.014 0.000 1.102 29 Y CB 0.446 38.893 38.460 -0.022 0.000 1.343 29 Y HN 0.269 nan 8.280 nan 0.000 0.463 30 E N 2.966 122.806 120.200 -0.601 0.000 2.427 30 E HA 0.191 4.541 4.350 -0.000 0.000 0.196 30 E C 0.218 176.647 176.600 -0.285 0.000 1.028 30 E CA 0.997 57.165 56.400 -0.386 0.000 0.864 30 E CB 0.097 29.567 29.700 -0.384 0.000 0.813 30 E HN 0.519 nan 8.360 nan 0.000 0.514 31 R N -2.451 117.872 120.500 -0.295 0.000 2.888 31 R HA 0.690 5.030 4.340 -0.000 0.000 0.264 31 R C -0.076 176.310 176.300 0.143 0.000 1.045 31 R CA -0.330 55.751 56.100 -0.031 0.000 0.962 31 R CB 2.446 32.750 30.300 0.007 0.000 1.210 31 R HN 0.253 nan 8.270 nan 0.000 0.479 32 G N 0.430 109.285 108.800 0.092 0.000 2.733 32 G HA2 0.538 4.498 3.960 -0.000 0.000 0.288 32 G HA3 0.538 4.498 3.960 -0.000 0.000 0.288 32 G C -1.321 173.607 174.900 0.047 0.000 1.373 32 G CA -0.860 44.283 45.100 0.071 0.000 0.895 32 G HN 0.263 nan 8.290 nan 0.000 0.479 33 L N 0.338 121.562 121.223 0.002 0.000 2.326 33 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 33 L C -0.207 176.645 176.870 -0.029 0.000 1.092 33 L CA -0.716 54.117 54.840 -0.012 0.000 0.810 33 L CB 1.456 43.465 42.059 -0.082 0.000 1.153 33 L HN 0.341 nan 8.230 nan 0.000 0.439 34 L N 2.973 124.217 121.223 0.035 0.000 2.276 34 L HA 0.805 5.145 4.340 -0.000 0.000 0.286 34 L C 0.126 177.056 176.870 0.101 0.000 1.061 34 L CA 0.547 55.420 54.840 0.056 0.000 0.807 34 L CB 0.868 42.974 42.059 0.079 0.000 1.177 34 L HN 0.637 nan 8.230 nan 0.000 0.429 35 G N 1.206 110.032 108.800 0.044 0.000 2.506 35 G HA2 0.392 4.352 3.960 -0.000 0.000 0.292 35 G HA3 0.392 4.352 3.960 -0.000 0.000 0.292 35 G C 0.086 175.024 174.900 0.062 0.000 1.425 35 G CA 0.110 45.264 45.100 0.089 0.000 0.788 35 G HN 0.914 nan 8.290 nan 0.000 0.490 36 H N -1.698 117.427 119.070 0.091 0.000 2.389 36 H HA 0.573 5.129 4.556 -0.000 0.000 0.299 36 H C 1.955 177.314 175.328 0.052 0.000 1.081 36 H CA 2.888 58.977 56.048 0.068 0.000 1.345 36 H CB -0.333 29.475 29.762 0.077 0.000 1.393 36 H HN 1.310 nan 8.280 nan 0.000 0.520 37 S N 0.404 116.137 115.700 0.056 0.000 2.694 37 S HA 0.371 4.841 4.470 -0.000 0.000 0.286 37 S C 1.348 175.944 174.600 -0.007 0.000 1.080 37 S CA 0.278 58.499 58.200 0.035 0.000 0.953 37 S CB 0.316 63.553 63.200 0.062 0.000 1.313 37 S HN 0.539 nan 8.310 nan 0.000 0.555 38 D N -0.365 120.018 120.400 -0.029 0.000 2.393 38 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 38 D C 0.883 177.083 176.300 -0.166 0.000 0.974 38 D CA 1.207 55.159 54.000 -0.079 0.000 0.931 38 D CB -0.893 39.860 40.800 -0.078 0.000 0.889 38 D HN 1.508 nan 8.370 nan 0.000 0.512 39 A N 0.018 122.712 122.820 -0.209 0.000 2.791 39 A HA -0.240 4.080 4.320 -0.000 0.000 0.292 39 A C 0.345 177.548 177.584 -0.634 0.000 1.487 39 A CA 0.747 52.481 52.037 -0.504 0.000 0.760 39 A CB -2.317 16.367 19.000 -0.527 0.000 1.031 39 A HN 0.429 nan 8.150 nan 0.000 0.503 40 D N 0.257 120.275 120.400 -0.636 0.000 2.398 40 D HA 0.248 4.888 4.640 -0.000 0.000 0.250 40 D C 1.265 177.197 176.300 -0.614 0.000 1.287 40 D CA 0.860 54.557 54.000 -0.505 0.000 0.992 40 D CB 0.780 41.378 40.800 -0.336 0.000 1.071 40 D HN 0.482 nan 8.370 nan 0.000 0.514 41 V N 5.290 125.005 119.914 -0.332 0.000 2.469 41 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 41 V C 2.075 178.122 176.094 -0.079 0.000 1.064 41 V CA 1.503 63.745 62.300 -0.097 0.000 1.066 41 V CB -0.239 31.610 31.823 0.044 0.000 0.667 41 V HN 0.543 nan 8.190 nan 0.000 0.461 42 L N -0.372 120.788 121.223 -0.104 0.000 2.044 42 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 42 L C 2.176 179.021 176.870 -0.041 0.000 1.075 42 L CA 2.009 56.813 54.840 -0.060 0.000 0.747 42 L CB -0.581 41.442 42.059 -0.060 0.000 0.903 42 L HN 0.282 nan 8.230 nan 0.000 0.435 43 L N -1.092 120.086 121.223 -0.075 0.000 2.083 43 L HA -0.240 4.100 4.340 -0.000 0.000 0.209 43 L C 2.549 179.474 176.870 0.092 0.000 1.083 43 L CA 1.547 56.374 54.840 -0.020 0.000 0.752 43 L CB -0.979 41.056 42.059 -0.041 0.000 0.899 43 L HN 0.455 nan 8.230 nan 0.000 0.433 44 H N -0.402 118.674 119.070 0.010 0.000 2.353 44 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 44 H C 2.381 177.733 175.328 0.039 0.000 1.090 44 H CA 0.756 56.834 56.048 0.051 0.000 1.327 44 H CB 0.097 29.918 29.762 0.099 0.000 1.383 44 H HN 0.399 nan 8.280 nan 0.000 0.508 45 A N 1.108 124.012 122.820 0.140 0.000 1.902 45 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 45 A C 2.389 180.002 177.584 0.050 0.000 1.181 45 A CA 1.313 53.395 52.037 0.074 0.000 0.623 45 A CB -0.647 18.369 19.000 0.027 0.000 0.818 45 A HN 0.301 nan 8.150 nan 0.000 0.443 46 I N -0.607 119.978 120.570 0.025 0.000 2.252 46 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 46 I C 2.610 178.696 176.117 -0.052 0.000 1.102 46 I CA 1.688 62.981 61.300 -0.012 0.000 1.385 46 I CB -0.629 37.357 38.000 -0.023 0.000 1.064 46 I HN 0.252 nan 8.210 nan 0.000 0.414 47 T N -0.026 114.501 114.554 -0.044 0.000 2.665 47 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 47 T C 1.594 176.205 174.700 -0.149 0.000 1.035 47 T CA 1.836 63.844 62.100 -0.153 0.000 1.151 47 T CB -0.331 68.528 68.868 -0.014 0.000 0.862 47 T HN 0.284 nan 8.240 nan 0.000 0.438 48 D N 0.764 121.193 120.400 0.047 0.000 2.144 48 D HA 0.015 4.655 4.640 -0.000 0.000 0.199 48 D C 2.268 178.610 176.300 0.070 0.000 0.984 48 D CA 1.098 55.176 54.000 0.129 0.000 0.834 48 D CB -0.401 40.481 40.800 0.137 0.000 0.955 48 D HN 0.382 nan 8.370 nan 0.000 0.465 49 A N 0.094 122.924 122.820 0.018 0.000 1.933 49 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 49 A C 2.377 179.933 177.584 -0.045 0.000 1.175 49 A CA 0.908 52.945 52.037 -0.001 0.000 0.628 49 A CB -0.649 18.349 19.000 -0.004 0.000 0.814 49 A HN 0.258 nan 8.150 nan 0.000 0.444 50 L N -2.092 119.061 121.223 -0.117 0.000 2.044 50 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 50 L C 2.431 179.205 176.870 -0.160 0.000 1.075 50 L CA 1.005 55.735 54.840 -0.183 0.000 0.747 50 L CB -0.553 41.340 42.059 -0.276 0.000 0.903 50 L HN 0.322 nan 8.230 nan 0.000 0.435 51 F N 0.521 120.404 119.950 -0.112 0.000 2.161 51 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 51 F C 2.472 178.209 175.800 -0.105 0.000 1.089 51 F CA 1.212 59.131 58.000 -0.135 0.000 1.282 51 F CB -1.477 37.435 39.000 -0.147 0.000 1.010 51 F HN 0.021 nan 8.300 nan 0.000 0.485 52 G N -0.675 108.189 108.800 0.107 0.000 2.418 52 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 52 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 52 G C 1.919 176.794 174.900 -0.040 0.000 1.158 52 G CA 0.885 46.007 45.100 0.035 0.000 0.771 52 G HN 0.462 nan 8.290 nan 0.000 0.545 53 A N 0.948 123.714 122.820 -0.089 0.000 1.933 53 A HA 0.352 4.672 4.320 -0.000 0.000 0.218 53 A C 2.588 179.946 177.584 -0.376 0.000 1.175 53 A CA 2.027 53.963 52.037 -0.169 0.000 0.628 53 A CB -0.503 18.407 19.000 -0.151 0.000 0.814 53 A HN 0.817 nan 8.150 nan 0.000 0.444 54 A N -1.640 120.919 122.820 -0.435 0.000 2.238 54 A HA 0.499 4.819 4.320 -0.000 0.000 0.208 54 A C 1.371 178.811 177.584 -0.240 0.000 1.177 54 A CA 1.066 52.666 52.037 -0.728 0.000 0.804 54 A CB -0.981 17.741 19.000 -0.464 0.000 0.823 54 A HN 2.010 nan 8.150 nan 0.000 0.482 55 A N -1.210 121.546 122.820 -0.105 0.000 2.745 55 A HA -0.157 4.163 4.320 -0.000 0.000 0.296 55 A C 0.670 178.279 177.584 0.042 0.000 1.500 55 A CA 1.180 53.215 52.037 -0.004 0.000 0.766 55 A CB -2.309 16.704 19.000 0.021 0.000 1.030 55 A HN 0.664 nan 8.150 nan 0.000 0.489 56 L N -1.253 120.012 121.223 0.070 0.000 2.700 56 L HA 0.471 4.811 4.340 -0.000 0.000 0.234 56 L C 1.658 178.549 176.870 0.036 0.000 1.156 56 L CA 0.477 55.379 54.840 0.103 0.000 0.946 56 L CB -0.356 41.828 42.059 0.209 0.000 1.216 56 L HN 1.450 nan 8.230 nan 0.000 0.493 57 G N 1.583 110.380 108.800 -0.005 0.000 2.603 57 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.245 57 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.245 57 G C -0.903 173.968 174.900 -0.047 0.000 1.195 57 G CA 0.062 45.123 45.100 -0.065 0.000 0.953 57 G HN 0.452 nan 8.290 nan 0.000 0.566 58 D N -1.620 118.707 120.400 -0.120 0.000 2.626 58 D HA 0.597 5.237 4.640 -0.000 0.000 0.278 58 D C 1.181 177.408 176.300 -0.122 0.000 1.211 58 D CA -0.118 53.860 54.000 -0.037 0.000 0.903 58 D CB 0.615 41.421 40.800 0.010 0.000 1.408 58 D HN 0.931 nan 8.370 nan 0.000 0.454 59 I N 0.015 120.620 120.570 0.058 0.000 2.286 59 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 59 I C 1.834 177.909 176.117 -0.070 0.000 1.115 59 I CA 1.831 63.173 61.300 0.070 0.000 1.392 59 I CB -0.239 37.882 38.000 0.201 0.000 1.065 59 I HN 0.612 nan 8.210 nan 0.000 0.418 60 G N 0.154 108.923 108.800 -0.051 0.000 2.484 60 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 60 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 60 G C 1.695 176.528 174.900 -0.113 0.000 1.130 60 G CA 0.131 45.201 45.100 -0.050 0.000 0.784 60 G HN 0.345 nan 8.290 nan 0.000 0.543 61 R N -0.837 119.544 120.500 -0.198 0.000 2.153 61 R HA 0.102 4.441 4.340 -0.000 0.000 0.218 61 R C 2.046 178.064 176.300 -0.469 0.000 1.072 61 R CA 0.710 56.630 56.100 -0.299 0.000 0.990 61 R CB -0.146 29.956 30.300 -0.330 0.000 0.889 61 R HN 0.409 nan 8.270 nan 0.000 0.452 62 H N -1.241 117.471 119.070 -0.597 0.000 2.451 62 H HA 0.101 4.657 4.556 -0.000 0.000 0.294 62 H C -0.211 174.740 175.328 -0.629 0.000 1.028 62 H CA 0.717 56.267 56.048 -0.830 0.000 1.349 62 H CB 0.525 29.354 29.762 -1.556 0.000 1.444 62 H HN -0.035 nan 8.280 nan 0.000 0.538 63 F N 0.925 120.831 119.950 -0.074 0.000 2.434 63 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 63 F C 0.351 176.141 175.800 -0.017 0.000 1.115 63 F CA -1.053 56.866 58.000 -0.135 0.000 1.010 63 F CB 1.606 40.458 39.000 -0.247 0.000 1.234 63 F HN -0.209 nan 8.300 nan 0.000 0.439 64 S N 1.287 117.140 115.700 0.255 0.000 2.525 64 S HA 0.487 4.957 4.470 -0.000 0.000 0.290 64 S C 1.077 175.793 174.600 0.195 0.000 1.152 64 S CA 0.274 58.580 58.200 0.177 0.000 1.072 64 S CB 0.995 64.281 63.200 0.143 0.000 1.027 64 S HN 0.771 nan 8.310 nan 0.000 0.500 65 D N 2.609 123.087 120.400 0.129 0.000 2.149 65 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 65 D C 1.934 178.294 176.300 0.101 0.000 0.990 65 D CA 2.304 56.369 54.000 0.107 0.000 0.839 65 D CB -1.688 39.156 40.800 0.073 0.000 0.948 65 D HN 0.900 nan 8.370 nan 0.000 0.460 66 T N -0.697 113.913 114.554 0.093 0.000 2.821 66 T HA 0.008 4.358 4.350 -0.000 0.000 0.267 66 T C 1.280 176.026 174.700 0.076 0.000 1.046 66 T CA 1.234 63.378 62.100 0.073 0.000 1.139 66 T CB -0.366 68.538 68.868 0.060 0.000 0.871 66 T HN 0.344 nan 8.240 nan 0.000 0.454 67 D N 1.460 121.935 120.400 0.124 0.000 2.434 67 D HA 0.094 4.734 4.640 -0.000 0.000 0.252 67 D C -1.539 174.770 176.300 0.015 0.000 1.185 67 D CA -1.999 52.064 54.000 0.105 0.000 0.886 67 D CB 1.553 42.517 40.800 0.273 0.000 1.148 67 D HN 0.053 nan 8.370 nan 0.000 0.483 68 P HA -0.117 nan 4.420 nan 0.000 0.217 68 P C 1.173 178.371 177.300 -0.170 0.000 1.148 68 P CA 1.117 64.169 63.100 -0.079 0.000 0.828 68 P CB 0.235 31.893 31.700 -0.071 0.000 0.783 69 R N -1.868 118.413 120.500 -0.365 0.000 2.120 69 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 69 R C 1.080 177.021 176.300 -0.598 0.000 1.123 69 R CA 1.185 56.903 56.100 -0.636 0.000 0.975 69 R CB -0.453 29.162 30.300 -1.142 0.000 0.866 69 R HN 0.281 nan 8.270 nan 0.000 0.446 70 F N -0.747 119.212 119.950 0.015 0.000 2.706 70 F HA 0.272 4.799 4.527 -0.000 0.000 0.313 70 F C 2.121 177.914 175.800 -0.011 0.000 1.096 70 F CA -0.018 57.970 58.000 -0.020 0.000 1.219 70 F CB -0.469 38.525 39.000 -0.010 0.000 1.051 70 F HN -0.120 nan 8.300 nan 0.000 0.568 71 K N 1.068 121.532 120.400 0.107 0.000 1.987 71 K HA -0.058 4.262 4.320 -0.000 0.000 0.216 71 K C 2.172 178.808 176.600 0.060 0.000 1.051 71 K CA 1.745 58.077 56.287 0.076 0.000 0.942 71 K CB -1.728 30.794 32.500 0.036 0.000 0.722 71 K HN 0.374 nan 8.250 nan 0.000 0.444 72 G N -0.114 108.708 108.800 0.037 0.000 3.383 72 G HA2 0.461 4.420 3.960 -0.000 0.000 0.251 72 G HA3 0.461 4.420 3.960 -0.000 0.000 0.251 72 G C 0.416 175.333 174.900 0.028 0.000 1.203 72 G CA 0.449 45.565 45.100 0.026 0.000 0.852 72 G HN 0.868 nan 8.290 nan 0.000 0.531 73 A N 1.189 124.038 122.820 0.048 0.000 2.363 73 A HA 0.540 4.860 4.320 -0.000 0.000 0.270 73 A C 0.311 177.901 177.584 0.010 0.000 1.121 73 A CA -0.491 51.569 52.037 0.038 0.000 0.800 73 A CB 0.524 19.574 19.000 0.083 0.000 1.052 73 A HN 0.403 nan 8.150 nan 0.000 0.493 74 D N 1.251 121.649 120.400 -0.004 0.000 2.433 74 D HA 0.261 4.901 4.640 -0.000 0.000 0.255 74 D C 0.761 177.047 176.300 -0.022 0.000 1.226 74 D CA 0.014 54.007 54.000 -0.012 0.000 1.015 74 D CB 0.431 41.220 40.800 -0.019 0.000 1.091 74 D HN 0.153 nan 8.370 nan 0.000 0.527 75 S N -1.125 114.566 115.700 -0.015 0.000 2.489 75 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 75 S C 1.712 176.298 174.600 -0.024 0.000 0.995 75 S CA 0.197 58.404 58.200 0.011 0.000 0.934 75 S CB -0.190 63.010 63.200 -0.000 0.000 0.771 75 S HN 0.374 nan 8.310 nan 0.000 0.522 76 R N 1.221 121.700 120.500 -0.036 0.000 2.093 76 R HA 0.111 4.451 4.340 -0.000 0.000 0.224 76 R C 2.582 178.857 176.300 -0.041 0.000 1.101 76 R CA 1.077 57.156 56.100 -0.035 0.000 0.979 76 R CB -0.409 29.873 30.300 -0.029 0.000 0.877 76 R HN 0.376 nan 8.270 nan 0.000 0.441 77 A N 1.456 124.250 122.820 -0.043 0.000 1.902 77 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 77 A C 2.162 179.679 177.584 -0.112 0.000 1.181 77 A CA 1.155 53.168 52.037 -0.041 0.000 0.623 77 A CB -0.527 18.466 19.000 -0.011 0.000 0.818 77 A HN 0.161 nan 8.150 nan 0.000 0.443 78 L N -1.182 119.909 121.223 -0.220 0.000 2.083 78 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 78 L C 2.560 179.318 176.870 -0.187 0.000 1.083 78 L CA 1.136 55.688 54.840 -0.478 0.000 0.752 78 L CB -0.595 41.124 42.059 -0.567 0.000 0.899 78 L HN 0.459 nan 8.230 nan 0.000 0.433 79 L N 0.129 121.302 121.223 -0.083 0.000 2.046 79 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 79 L C 2.721 179.560 176.870 -0.051 0.000 1.077 79 L CA 1.637 56.444 54.840 -0.055 0.000 0.747 79 L CB -0.453 41.582 42.059 -0.040 0.000 0.896 79 L HN 0.064 nan 8.230 nan 0.000 0.432 80 R N -0.629 119.851 120.500 -0.032 0.000 2.081 80 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 80 R C 2.213 178.531 176.300 0.030 0.000 1.131 80 R CA 1.432 57.530 56.100 -0.003 0.000 0.960 80 R CB -0.349 29.955 30.300 0.007 0.000 0.856 80 R HN 0.363 nan 8.270 nan 0.000 0.436 81 E N 0.607 120.837 120.200 0.049 0.000 2.072 81 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 81 E C 1.907 178.630 176.600 0.205 0.000 0.985 81 E CA 1.175 57.672 56.400 0.161 0.000 0.801 81 E CB -0.464 29.342 29.700 0.177 0.000 0.750 81 E HN 0.317 nan 8.360 nan 0.000 0.452 82 C N 0.308 119.696 119.300 0.147 0.000 2.393 82 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 82 C C 2.788 177.687 174.990 -0.152 0.000 1.215 82 C CA 1.844 60.764 59.018 -0.164 0.000 1.743 82 C CB -1.426 25.996 27.740 -0.530 0.000 2.044 82 C HN 0.553 nan 8.230 nan 0.000 0.464 83 A N -0.506 122.259 122.820 -0.092 0.000 1.940 83 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 83 A C 2.454 180.051 177.584 0.022 0.000 1.176 83 A CA 2.421 54.432 52.037 -0.043 0.000 0.631 83 A CB -1.321 17.664 19.000 -0.025 0.000 0.814 83 A HN 0.723 nan 8.150 nan 0.000 0.446 84 S N -0.624 115.110 115.700 0.057 0.000 2.359 84 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 84 S C 2.188 176.856 174.600 0.114 0.000 1.035 84 S CA 1.604 59.858 58.200 0.090 0.000 1.018 84 S CB -0.306 62.965 63.200 0.118 0.000 0.876 84 S HN 0.646 nan 8.310 nan 0.000 0.448 85 R N 0.023 120.609 120.500 0.144 0.000 2.115 85 R HA 0.024 4.363 4.340 -0.000 0.000 0.230 85 R C 2.252 178.660 176.300 0.181 0.000 1.111 85 R CA 1.266 57.477 56.100 0.185 0.000 0.976 85 R CB -0.481 29.971 30.300 0.252 0.000 0.870 85 R HN 0.315 nan 8.270 nan 0.000 0.445 86 V N 1.110 121.104 119.914 0.134 0.000 2.343 86 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 86 V C 2.444 178.667 176.094 0.216 0.000 1.051 86 V CA 2.052 64.449 62.300 0.161 0.000 1.036 86 V CB -0.665 31.185 31.823 0.044 0.000 0.654 86 V HN 0.399 nan 8.190 nan 0.000 0.451 87 A N -0.597 122.304 122.820 0.134 0.000 1.902 87 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 87 A C 2.188 179.825 177.584 0.088 0.000 1.181 87 A CA 2.069 54.168 52.037 0.103 0.000 0.623 87 A CB -0.560 18.481 19.000 0.069 0.000 0.818 87 A HN 0.560 nan 8.150 nan 0.000 0.443 88 Q N -0.290 119.570 119.800 0.101 0.000 2.181 88 Q HA -0.061 4.279 4.340 -0.000 0.000 0.205 88 Q C 1.805 177.853 176.000 0.080 0.000 0.980 88 Q CA 1.805 57.660 55.803 0.086 0.000 0.862 88 Q CB -0.428 28.374 28.738 0.106 0.000 0.905 88 Q HN 0.593 nan 8.270 nan 0.000 0.429 89 A N -1.132 121.772 122.820 0.139 0.000 2.235 89 A HA 0.348 4.668 4.320 -0.000 0.000 0.208 89 A C 1.445 178.982 177.584 -0.079 0.000 1.172 89 A CA 0.787 52.911 52.037 0.146 0.000 0.786 89 A CB -0.426 18.797 19.000 0.370 0.000 0.804 89 A HN 0.649 nan 8.150 nan 0.000 0.479 90 G N -2.371 106.358 108.800 -0.118 0.000 2.144 90 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 90 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 90 G C -0.143 174.491 174.900 -0.444 0.000 0.988 90 G CA -0.039 44.878 45.100 -0.305 0.000 0.659 90 G HN 0.303 nan 8.290 nan 0.000 0.522 91 F N 1.049 120.999 119.950 0.001 0.000 2.425 91 F HA 0.784 5.311 4.527 0.000 0.000 0.331 91 F C 0.600 176.395 175.800 -0.008 0.000 1.085 91 F CA -0.347 57.648 58.000 -0.007 0.000 1.028 91 F CB 2.039 41.042 39.000 0.005 0.000 1.177 91 F HN 0.304 nan 8.300 nan 0.000 0.487 92 A N 3.282 126.210 122.820 0.181 0.000 2.342 92 A HA 0.758 5.078 4.320 -0.000 0.000 0.323 92 A C -0.654 176.998 177.584 0.113 0.000 1.125 92 A CA -0.695 51.405 52.037 0.105 0.000 0.785 92 A CB 0.505 19.536 19.000 0.051 0.000 1.221 92 A HN 0.722 nan 8.150 nan 0.000 0.463 93 I N 2.859 123.476 120.570 0.079 0.000 2.441 93 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 93 I C 1.170 177.330 176.117 0.071 0.000 1.049 93 I CA -0.515 60.823 61.300 0.063 0.000 1.381 93 I CB 0.923 38.939 38.000 0.027 0.000 1.409 93 I HN 0.750 nan 8.210 nan 0.000 0.523 94 R N 4.183 124.739 120.500 0.093 0.000 2.103 94 R HA 0.197 4.537 4.340 -0.000 0.000 0.212 94 R C 0.205 176.541 176.300 0.061 0.000 1.107 94 R CA 0.613 56.775 56.100 0.103 0.000 1.025 94 R CB -0.166 30.245 30.300 0.184 0.000 0.929 94 R HN 0.850 nan 8.270 nan 0.000 0.456 95 N N -0.532 118.195 118.700 0.044 0.000 2.859 95 N HA 0.129 4.869 4.740 -0.000 0.000 0.250 95 N C -1.117 174.398 175.510 0.009 0.000 1.341 95 N CA -0.528 52.534 53.050 0.020 0.000 0.881 95 N CB 2.209 40.703 38.487 0.012 0.000 1.516 95 N HN -0.151 nan 8.380 nan 0.000 0.503 96 V N -1.666 118.248 119.914 0.001 0.000 2.709 96 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 96 V C -1.170 174.921 176.094 -0.005 0.000 1.062 96 V CA -0.592 61.705 62.300 -0.006 0.000 0.901 96 V CB 1.490 33.305 31.823 -0.013 0.000 1.003 96 V HN 0.877 nan 8.190 nan 0.000 0.425 97 D N 2.284 122.682 120.400 -0.004 0.000 2.601 97 D HA 0.872 5.512 4.640 -0.000 0.000 0.230 97 D C -0.600 175.699 176.300 -0.001 0.000 1.106 97 D CA 0.389 54.387 54.000 -0.003 0.000 0.873 97 D CB 2.650 43.448 40.800 -0.003 0.000 1.515 97 D HN 1.271 nan 8.370 nan 0.000 0.468 98 S N 0.060 115.760 115.700 -0.000 0.000 2.587 98 S HA 0.744 5.213 4.470 -0.000 0.000 0.269 98 S C -1.370 173.231 174.600 0.002 0.000 1.154 98 S CA -0.832 57.369 58.200 0.003 0.000 0.824 98 S CB 1.652 64.850 63.200 -0.002 0.000 1.118 98 S HN 0.305 nan 8.310 nan 0.000 0.462 99 T N 1.469 116.026 114.554 0.005 0.000 2.921 99 T HA 0.567 4.917 4.350 -0.000 0.000 0.297 99 T C -0.814 173.884 174.700 -0.002 0.000 1.013 99 T CA -0.435 61.667 62.100 0.003 0.000 0.990 99 T CB 0.797 69.671 68.868 0.010 0.000 1.023 99 T HN 0.631 nan 8.240 nan 0.000 0.447 100 I N 3.380 123.944 120.570 -0.010 0.000 2.336 100 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 100 I C -0.320 175.788 176.117 -0.016 0.000 0.991 100 I CA -0.723 60.566 61.300 -0.018 0.000 1.227 100 I CB 1.238 39.221 38.000 -0.028 0.000 1.366 100 I HN 0.482 nan 8.210 nan 0.000 0.466 101 I N 6.338 126.899 120.570 -0.013 0.000 2.330 101 I HA 0.623 4.793 4.170 -0.000 0.000 0.286 101 I C -0.055 176.051 176.117 -0.019 0.000 1.025 101 I CA -0.240 61.052 61.300 -0.013 0.000 1.197 101 I CB 1.138 39.135 38.000 -0.004 0.000 1.358 101 I HN 0.629 nan 8.210 nan 0.000 0.467 102 A N 4.581 127.383 122.820 -0.031 0.000 2.408 102 A HA 0.443 4.763 4.320 -0.000 0.000 0.295 102 A C 0.204 177.762 177.584 -0.042 0.000 1.040 102 A CA -0.491 51.520 52.037 -0.044 0.000 0.707 102 A CB 1.907 20.860 19.000 -0.079 0.000 1.235 102 A HN 0.602 nan 8.150 nan 0.000 0.418 103 Q N 1.328 121.111 119.800 -0.029 0.000 2.124 103 Q HA 0.252 4.591 4.340 -0.000 0.000 0.202 103 Q C 0.541 176.526 176.000 -0.026 0.000 0.977 103 Q CA 2.282 58.075 55.803 -0.017 0.000 0.850 103 Q CB 0.048 28.788 28.738 0.004 0.000 0.901 103 Q HN 1.388 nan 8.270 nan 0.000 0.429 104 A N -0.667 122.116 122.820 -0.062 0.000 2.612 104 A HA 0.637 4.957 4.320 -0.000 0.000 0.293 104 A C -2.714 174.629 177.584 -0.401 0.000 1.075 104 A CA -1.222 50.744 52.037 -0.119 0.000 0.680 104 A CB 0.858 19.868 19.000 0.017 0.000 1.279 104 A HN 0.106 nan 8.150 nan 0.000 0.411 105 P HA 0.320 nan 4.420 nan 0.000 0.289 105 P C -0.704 176.527 177.300 -0.115 0.000 1.299 105 P CA -0.375 62.565 63.100 -0.267 0.000 0.766 105 P CB 0.438 31.973 31.700 -0.275 0.000 1.226 106 K N 0.205 120.591 120.400 -0.024 0.000 2.412 106 K HA 0.102 4.422 4.320 -0.000 0.000 0.284 106 K C 0.711 177.341 176.600 0.050 0.000 1.046 106 K CA 0.457 56.746 56.287 0.003 0.000 0.999 106 K CB -0.822 31.683 32.500 0.009 0.000 0.941 106 K HN 0.319 nan 8.250 nan 0.000 0.474 107 L N 3.576 124.821 121.223 0.036 0.000 2.463 107 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 107 L C 2.011 178.913 176.870 0.054 0.000 1.088 107 L CA 0.487 55.383 54.840 0.094 0.000 0.849 107 L CB -0.331 41.745 42.059 0.027 0.000 1.012 107 L HN 0.832 nan 8.230 nan 0.000 0.468 108 A N 1.713 124.526 122.820 -0.011 0.000 1.915 108 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 108 A C -0.130 177.391 177.584 -0.105 0.000 1.198 108 A CA 2.172 54.181 52.037 -0.046 0.000 0.647 108 A CB -1.956 17.016 19.000 -0.046 0.000 0.825 108 A HN 0.304 nan 8.150 nan 0.000 0.456 109 P HA -0.073 nan 4.420 nan 0.000 0.230 109 P C 0.618 177.664 177.300 -0.423 0.000 1.158 109 P CA 1.099 63.981 63.100 -0.363 0.000 0.769 109 P CB -0.086 31.297 31.700 -0.529 0.000 0.807 110 H N -2.323 116.734 119.070 -0.023 0.000 2.705 110 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 110 H C 1.851 177.164 175.328 -0.025 0.000 0.998 110 H CA -0.009 56.025 56.048 -0.024 0.000 1.193 110 H CB 0.189 29.932 29.762 -0.031 0.000 1.485 110 H HN 0.176 nan 8.280 nan 0.000 0.521 111 I N 0.872 121.473 120.570 0.052 0.000 2.252 111 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 111 I C 1.899 178.025 176.117 0.015 0.000 1.102 111 I CA 1.120 62.437 61.300 0.028 0.000 1.385 111 I CB 0.086 38.090 38.000 0.007 0.000 1.064 111 I HN 0.005 nan 8.210 nan 0.000 0.414 112 D N 1.029 121.432 120.400 0.004 0.000 2.144 112 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 112 D C 2.249 178.554 176.300 0.008 0.000 0.984 112 D CA 1.469 55.469 54.000 0.001 0.000 0.834 112 D CB -0.089 40.707 40.800 -0.007 0.000 0.955 112 D HN 0.337 nan 8.370 nan 0.000 0.465 113 A N 0.651 123.483 122.820 0.020 0.000 1.902 113 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 113 A C 2.278 179.871 177.584 0.015 0.000 1.181 113 A CA 1.255 53.307 52.037 0.024 0.000 0.623 113 A CB -0.511 18.517 19.000 0.047 0.000 0.818 113 A HN 0.152 nan 8.150 nan 0.000 0.443 114 M N -1.043 118.568 119.600 0.018 0.000 2.080 114 M HA -0.203 4.277 4.480 -0.000 0.000 0.260 114 M C 2.414 178.711 176.300 -0.004 0.000 1.068 114 M CA 1.844 57.145 55.300 0.001 0.000 1.109 114 M CB -0.423 32.178 32.600 0.001 0.000 1.342 114 M HN 0.353 nan 8.290 nan 0.000 0.405 115 R N 0.209 120.709 120.500 -0.001 0.000 2.091 115 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 115 R C 2.389 178.686 176.300 -0.004 0.000 1.136 115 R CA 1.590 57.687 56.100 -0.004 0.000 0.959 115 R CB -0.640 29.659 30.300 -0.002 0.000 0.856 115 R HN 0.409 nan 8.270 nan 0.000 0.437 116 A N 1.575 124.394 122.820 -0.001 0.000 1.902 116 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 116 A C 1.740 179.321 177.584 -0.004 0.000 1.181 116 A CA 1.558 53.594 52.037 -0.001 0.000 0.623 116 A CB -0.446 18.554 19.000 0.001 0.000 0.818 116 A HN 0.254 nan 8.150 nan 0.000 0.443 117 N N 0.254 118.951 118.700 -0.006 0.000 2.084 117 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 117 N C 1.639 177.142 175.510 -0.013 0.000 1.030 117 N CA 1.661 54.705 53.050 -0.010 0.000 0.849 117 N CB -0.511 37.967 38.487 -0.014 0.000 1.012 117 N HN 0.568 nan 8.380 nan 0.000 0.423 118 I N 1.099 121.660 120.570 -0.014 0.000 2.179 118 I HA -0.237 3.932 4.170 -0.000 0.000 0.242 118 I C 2.313 178.423 176.117 -0.013 0.000 1.088 118 I CA 1.076 62.365 61.300 -0.017 0.000 1.357 118 I CB -0.332 37.658 38.000 -0.018 0.000 1.051 118 I HN 0.063 nan 8.210 nan 0.000 0.409 119 A N 0.778 123.593 122.820 -0.008 0.000 1.908 119 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 119 A C 2.547 180.129 177.584 -0.003 0.000 1.181 119 A CA 2.052 54.087 52.037 -0.004 0.000 0.627 119 A CB -0.921 18.077 19.000 -0.002 0.000 0.818 119 A HN 0.441 nan 8.150 nan 0.000 0.445 120 A N 0.054 122.872 122.820 -0.004 0.000 1.877 120 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 120 A C 1.768 179.350 177.584 -0.003 0.000 1.186 120 A CA 1.919 53.955 52.037 -0.002 0.000 0.620 120 A CB -0.659 18.339 19.000 -0.003 0.000 0.822 120 A HN 0.457 nan 8.150 nan 0.000 0.443 121 D N -0.040 120.355 120.400 -0.008 0.000 2.144 121 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 121 D C 1.604 177.898 176.300 -0.010 0.000 0.984 121 D CA 0.970 54.964 54.000 -0.010 0.000 0.834 121 D CB -0.237 40.552 40.800 -0.018 0.000 0.955 121 D HN 0.454 nan 8.370 nan 0.000 0.465 122 L N 0.012 121.228 121.223 -0.012 0.000 2.592 122 L HA 0.048 4.388 4.340 -0.000 0.000 0.227 122 L C 0.097 176.967 176.870 -0.000 0.000 1.127 122 L CA -0.116 54.718 54.840 -0.011 0.000 0.884 122 L CB -0.040 42.009 42.059 -0.016 0.000 1.065 122 L HN -0.081 nan 8.230 nan 0.000 0.457 123 D N 1.261 121.663 120.400 0.002 0.000 2.697 123 D HA -0.211 4.429 4.640 -0.000 0.000 0.238 123 D C -0.594 175.711 176.300 0.009 0.000 1.152 123 D CA 0.743 54.747 54.000 0.007 0.000 0.666 123 D CB -0.916 39.891 40.800 0.011 0.000 1.037 123 D HN 0.167 nan 8.370 nan 0.000 0.423 124 L N 0.002 121.229 121.223 0.006 0.000 2.341 124 L HA 0.650 4.990 4.340 -0.000 0.000 0.267 124 L C -1.791 175.083 176.870 0.007 0.000 1.009 124 L CA -2.094 52.751 54.840 0.009 0.000 0.819 124 L CB 1.830 43.894 42.059 0.007 0.000 1.323 124 L HN -0.097 nan 8.230 nan 0.000 0.425 125 P HA 0.034 nan 4.420 nan 0.000 0.271 125 P C 0.477 177.780 177.300 0.005 0.000 1.218 125 P CA -0.477 62.628 63.100 0.008 0.000 0.780 125 P CB 0.769 32.475 31.700 0.010 0.000 0.901 126 L N 2.481 123.706 121.223 0.004 0.000 2.129 126 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 126 L C 1.364 178.235 176.870 0.002 0.000 1.087 126 L CA 2.094 56.935 54.840 0.002 0.000 0.757 126 L CB -1.189 40.870 42.059 0.001 0.000 0.896 126 L HN 0.415 nan 8.230 nan 0.000 0.434 127 D N -1.740 118.662 120.400 0.003 0.000 2.352 127 D HA -0.126 4.514 4.640 -0.000 0.000 0.232 127 D C 1.538 177.840 176.300 0.004 0.000 1.055 127 D CA 0.505 54.506 54.000 0.003 0.000 0.891 127 D CB -0.279 40.523 40.800 0.003 0.000 0.897 127 D HN 0.365 nan 8.370 nan 0.000 0.529 128 R N -0.424 120.079 120.500 0.005 0.000 2.543 128 R HA 0.307 4.647 4.340 -0.000 0.000 0.323 128 R C -0.643 175.660 176.300 0.004 0.000 1.002 128 R CA -0.164 55.941 56.100 0.008 0.000 1.106 128 R CB 1.544 31.853 30.300 0.015 0.000 1.280 128 R HN 0.003 nan 8.270 nan 0.000 0.549 129 V N 0.883 120.797 119.914 0.001 0.000 2.588 129 V HA 0.352 4.472 4.120 -0.000 0.000 0.304 129 V C -0.971 175.120 176.094 -0.004 0.000 1.042 129 V CA -1.030 61.268 62.300 -0.003 0.000 0.877 129 V CB 2.058 33.878 31.823 -0.004 0.000 0.996 129 V HN 0.121 nan 8.190 nan 0.000 0.425 130 N N 2.469 121.166 118.700 -0.005 0.000 2.264 130 N HA 0.766 5.506 4.740 -0.000 0.000 0.288 130 N C -1.732 173.775 175.510 -0.006 0.000 1.094 130 N CA -0.331 52.716 53.050 -0.005 0.000 0.817 130 N CB 2.381 40.865 38.487 -0.005 0.000 1.604 130 N HN 0.381 nan 8.380 nan 0.000 0.473 131 V N 2.638 122.548 119.914 -0.006 0.000 2.577 131 V HA 0.509 4.628 4.120 -0.000 0.000 0.303 131 V C -0.577 175.514 176.094 -0.006 0.000 1.042 131 V CA -0.750 61.546 62.300 -0.006 0.000 0.872 131 V CB 1.637 33.457 31.823 -0.006 0.000 0.998 131 V HN 0.601 nan 8.190 nan 0.000 0.423 132 K N 2.768 123.165 120.400 -0.006 0.000 2.281 132 K HA 0.951 5.271 4.320 -0.000 0.000 0.242 132 K C -0.608 175.988 176.600 -0.007 0.000 0.971 132 K CA -0.747 55.536 56.287 -0.006 0.000 0.834 132 K CB 2.749 35.246 32.500 -0.005 0.000 1.181 132 K HN 0.777 nan 8.250 nan 0.000 0.435 133 A N 1.658 124.473 122.820 -0.009 0.000 2.435 133 A HA 0.706 5.026 4.320 -0.000 0.000 0.304 133 A C -1.292 176.285 177.584 -0.012 0.000 1.064 133 A CA -0.790 51.240 52.037 -0.011 0.000 0.727 133 A CB 1.351 20.343 19.000 -0.013 0.000 1.284 133 A HN 0.478 nan 8.150 nan 0.000 0.415 134 K N 0.787 121.178 120.400 -0.014 0.000 2.502 134 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 134 K C -0.174 176.415 176.600 -0.019 0.000 0.938 134 K CA -0.335 55.944 56.287 -0.014 0.000 0.819 134 K CB 1.972 34.465 32.500 -0.010 0.000 1.333 134 K HN 0.994 nan 8.250 nan 0.000 0.434 135 T N -1.745 112.798 114.554 -0.019 0.000 2.810 135 T HA 0.236 4.586 4.350 -0.000 0.000 0.277 135 T C 0.626 175.311 174.700 -0.026 0.000 0.973 135 T CA -0.224 61.863 62.100 -0.022 0.000 0.949 135 T CB 0.700 69.558 68.868 -0.018 0.000 1.075 135 T HN 0.430 nan 8.240 nan 0.000 0.537 136 N N 0.135 118.815 118.700 -0.033 0.000 2.273 136 N HA 0.120 4.860 4.740 -0.000 0.000 0.231 136 N C -0.391 175.095 175.510 -0.040 0.000 1.134 136 N CA -0.102 52.920 53.050 -0.046 0.000 0.856 136 N CB -0.372 38.069 38.487 -0.078 0.000 1.068 136 N HN 0.627 nan 8.380 nan 0.000 0.510 137 E N 1.004 121.188 120.200 -0.026 0.000 2.360 137 E HA -0.261 4.089 4.350 -0.000 0.000 0.238 137 E C -0.474 176.114 176.600 -0.020 0.000 1.186 137 E CA 0.409 56.797 56.400 -0.020 0.000 0.719 137 E CB -0.968 28.720 29.700 -0.020 0.000 1.236 137 E HN 0.373 nan 8.360 nan 0.000 0.386 138 K N -2.358 118.030 120.400 -0.019 0.000 3.193 138 K HA -0.218 4.102 4.320 -0.000 0.000 0.294 138 K C 0.420 177.006 176.600 -0.023 0.000 1.185 138 K CA 1.031 57.310 56.287 -0.015 0.000 0.866 138 K CB -1.774 30.723 32.500 -0.004 0.000 1.227 138 K HN 0.375 nan 8.250 nan 0.000 0.467 139 L N 0.494 121.692 121.223 -0.043 0.000 2.307 139 L HA 0.473 4.813 4.340 -0.000 0.000 0.282 139 L C 1.414 178.226 176.870 -0.097 0.000 1.051 139 L CA 0.706 55.513 54.840 -0.055 0.000 0.804 139 L CB 1.523 43.547 42.059 -0.057 0.000 1.197 139 L HN 0.444 nan 8.230 nan 0.000 0.431 140 G N 1.900 110.652 108.800 -0.080 0.000 2.697 140 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.240 140 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.240 140 G C 0.167 175.010 174.900 -0.096 0.000 1.346 140 G CA 0.606 45.636 45.100 -0.117 0.000 0.887 140 G HN 0.847 nan 8.290 nan 0.000 0.569 141 Y N -1.183 119.133 120.300 0.027 0.000 2.224 141 Y HA 0.194 4.744 4.550 -0.000 0.000 0.289 141 Y C 2.772 178.690 175.900 0.030 0.000 1.146 141 Y CA 1.690 59.808 58.100 0.029 0.000 1.182 141 Y CB -0.696 37.783 38.460 0.031 0.000 0.983 141 Y HN 0.383 nan 8.280 nan 0.000 0.524 142 L N 0.715 121.765 121.223 -0.289 0.000 2.046 142 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 142 L C 2.799 179.645 176.870 -0.040 0.000 1.077 142 L CA 1.352 56.136 54.840 -0.094 0.000 0.747 142 L CB -1.123 40.824 42.059 -0.186 0.000 0.896 142 L HN 0.504 nan 8.230 nan 0.000 0.432 143 G N -0.315 108.440 108.800 -0.076 0.000 2.443 143 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 143 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 143 G C 1.665 176.569 174.900 0.007 0.000 1.131 143 G CA 0.151 45.231 45.100 -0.033 0.000 0.775 143 G HN 0.307 nan 8.290 nan 0.000 0.547 144 R N -0.127 120.390 120.500 0.028 0.000 2.310 144 R HA 0.219 4.559 4.340 -0.000 0.000 0.202 144 R C 1.582 177.927 176.300 0.075 0.000 0.933 144 R CA 0.406 56.538 56.100 0.053 0.000 1.054 144 R CB 0.196 30.535 30.300 0.066 0.000 0.985 144 R HN 0.323 nan 8.270 nan 0.000 0.489 145 G N 1.688 110.536 108.800 0.082 0.000 2.176 145 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 145 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 145 G C 0.399 175.375 174.900 0.127 0.000 1.024 145 G CA 0.400 45.563 45.100 0.106 0.000 0.755 145 G HN 0.448 nan 8.290 nan 0.000 0.507 146 E N -0.674 119.612 120.200 0.145 0.000 2.385 146 E HA 0.379 4.729 4.350 -0.000 0.000 0.194 146 E C 1.496 178.183 176.600 0.145 0.000 1.013 146 E CA 0.609 57.094 56.400 0.142 0.000 0.866 146 E CB 0.420 30.213 29.700 0.156 0.000 0.832 146 E HN 0.746 nan 8.360 nan 0.000 0.500 147 G N 0.152 109.065 108.800 0.188 0.000 2.645 147 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 147 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 147 G C -1.577 173.408 174.900 0.142 0.000 1.415 147 G CA -0.782 44.416 45.100 0.164 0.000 0.785 147 G HN -0.021 nan 8.290 nan 0.000 0.483 148 I N 0.297 120.930 120.570 0.104 0.000 2.582 148 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 148 I C -0.445 175.697 176.117 0.041 0.000 1.066 148 I CA -0.621 60.712 61.300 0.055 0.000 1.053 148 I CB 2.565 40.570 38.000 0.008 0.000 1.241 148 I HN 0.635 nan 8.210 nan 0.000 0.421 149 E N 4.814 125.024 120.200 0.018 0.000 2.212 149 E HA 0.813 5.163 4.350 -0.000 0.000 0.270 149 E C -1.412 175.153 176.600 -0.059 0.000 0.956 149 E CA -0.668 55.705 56.400 -0.045 0.000 0.825 149 E CB 2.081 31.790 29.700 0.016 0.000 1.167 149 E HN 0.695 nan 8.360 nan 0.000 0.400 150 A N 3.357 126.109 122.820 -0.113 0.000 2.435 150 A HA 0.480 4.800 4.320 -0.000 0.000 0.304 150 A C -1.213 176.347 177.584 -0.041 0.000 1.064 150 A CA -0.673 51.329 52.037 -0.059 0.000 0.727 150 A CB 1.703 20.675 19.000 -0.047 0.000 1.284 150 A HN 0.670 nan 8.150 nan 0.000 0.415 151 Q N -0.090 119.721 119.800 0.020 0.000 2.365 151 Q HA 0.734 5.074 4.340 -0.000 0.000 0.269 151 Q C -0.683 175.342 176.000 0.042 0.000 1.061 151 Q CA -0.760 55.084 55.803 0.068 0.000 0.816 151 Q CB 2.591 31.382 28.738 0.088 0.000 1.325 151 Q HN 1.066 nan 8.270 nan 0.000 0.446 152 A N 0.893 123.743 122.820 0.050 0.000 2.539 152 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 152 A C -1.706 175.894 177.584 0.026 0.000 1.073 152 A CA -0.492 51.562 52.037 0.028 0.000 0.700 152 A CB 1.848 20.858 19.000 0.018 0.000 1.296 152 A HN 0.691 nan 8.150 nan 0.000 0.405 153 A N 0.100 122.927 122.820 0.012 0.000 2.414 153 A HA 0.935 5.255 4.320 -0.000 0.000 0.306 153 A C -0.371 177.211 177.584 -0.002 0.000 1.054 153 A CA 0.042 52.083 52.037 0.007 0.000 0.724 153 A CB 1.443 20.446 19.000 0.005 0.000 1.267 153 A HN 2.509 nan 8.150 nan 0.000 0.418 154 A N 1.243 124.059 122.820 -0.007 0.000 2.422 154 A HA 0.714 5.034 4.320 -0.000 0.000 0.302 154 A C -1.441 176.142 177.584 -0.001 0.000 1.041 154 A CA -0.420 51.611 52.037 -0.011 0.000 0.708 154 A CB 1.277 20.259 19.000 -0.031 0.000 1.257 154 A HN 1.698 nan 8.150 nan 0.000 0.414 155 L N 3.422 124.657 121.223 0.020 0.000 2.322 155 L HA 0.813 5.153 4.340 -0.000 0.000 0.281 155 L C -0.269 176.660 176.870 0.099 0.000 1.014 155 L CA -0.332 54.544 54.840 0.061 0.000 0.815 155 L CB 1.743 43.836 42.059 0.057 0.000 1.247 155 L HN 1.016 nan 8.230 nan 0.000 0.421 156 V N 3.089 123.078 119.914 0.125 0.000 3.126 156 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 156 V C -1.319 174.909 176.094 0.225 0.000 1.138 156 V CA -0.804 61.581 62.300 0.142 0.000 1.034 156 V CB 1.864 33.708 31.823 0.035 0.000 1.075 156 V HN 0.676 nan 8.190 nan 0.000 0.442 157 V N 1.414 121.436 119.914 0.180 0.000 2.760 157 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 157 V C -0.319 175.835 176.094 0.101 0.000 1.077 157 V CA -0.831 61.466 62.300 -0.004 0.000 0.910 157 V CB 1.987 33.568 31.823 -0.404 0.000 1.008 157 V HN 1.147 nan 8.190 nan 0.000 0.424 158 R N 4.019 124.531 120.500 0.020 0.000 2.216 158 R HA 0.608 4.948 4.340 -0.000 0.000 0.332 158 R C 0.259 176.429 176.300 -0.216 0.000 1.056 158 R CA 0.682 56.630 56.100 -0.254 0.000 0.901 158 R CB 0.686 30.759 30.300 -0.378 0.000 1.039 158 R HN 0.974 nan 8.270 nan 0.000 0.456 159 E N 0.000 120.081 120.200 -0.199 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 159 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440