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 1sz3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEHDERTHVP VELRAAGVVL LNERGDILLV QEKGIXXXPE KAGLWHIPSG DATA SEQUENCE AVEDGENPQD AAVREACEET GLRVRPVKFL GAYLGRFPDG VLILRHVWLA DATA SEQUENCE EPEPGQTLAP AFTDEIAEAS FVSREDFAQL YAAGQIRMYQ TKLFYADALR DATA SEQUENCE EKGFPALP 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 E N 2.828 123.042 120.200 0.024 0.000 2.490 2 E HA 0.335 4.683 4.350 -0.003 0.000 0.232 2 E C 0.571 177.199 176.600 0.046 0.000 1.091 2 E CA 0.195 56.582 56.400 -0.022 0.000 1.050 2 E CB -0.701 28.956 29.700 -0.072 0.000 1.342 2 E HN 0.688 nan 8.360 nan 0.000 0.454 3 H N -0.826 118.250 119.070 0.009 0.000 4.888 3 H HA -0.297 4.257 4.556 -0.003 0.000 0.143 3 H C -0.794 174.540 175.328 0.010 0.000 0.729 3 H CA 1.565 57.618 56.048 0.009 0.000 1.198 3 H CB -1.219 28.547 29.762 0.007 0.000 0.904 3 H HN 0.422 nan 8.280 nan 0.000 0.432 4 D N 3.344 123.917 120.400 0.288 0.000 2.371 4 D HA 0.119 4.757 4.640 -0.003 0.000 0.256 4 D C 0.104 176.446 176.300 0.069 0.000 1.193 4 D CA 0.150 54.226 54.000 0.127 0.000 0.881 4 D CB 0.728 41.599 40.800 0.118 0.000 1.143 4 D HN 0.458 nan 8.370 nan 0.000 0.473 5 E N 2.576 122.795 120.200 0.032 0.000 2.452 5 E HA 0.077 4.425 4.350 -0.003 0.000 0.261 5 E C 0.665 177.286 176.600 0.034 0.000 0.987 5 E CA 0.117 56.535 56.400 0.029 0.000 0.926 5 E CB 0.749 30.457 29.700 0.012 0.000 0.934 5 E HN 0.337 nan 8.360 nan 0.000 0.452 6 R N 0.775 121.299 120.500 0.039 0.000 2.707 6 R HA 0.343 4.681 4.340 -0.003 0.000 0.272 6 R C -0.870 175.461 176.300 0.051 0.000 1.011 6 R CA -0.784 55.341 56.100 0.042 0.000 0.893 6 R CB 0.521 30.848 30.300 0.045 0.000 1.233 6 R HN 0.526 nan 8.270 nan 0.000 0.464 7 T N -1.493 113.092 114.554 0.051 0.000 2.912 7 T HA 0.332 4.680 4.350 -0.003 0.000 0.280 7 T C -0.138 174.626 174.700 0.106 0.000 0.989 7 T CA -0.507 61.635 62.100 0.071 0.000 0.995 7 T CB 0.934 69.833 68.868 0.053 0.000 1.077 7 T HN 0.659 nan 8.240 nan 0.000 0.531 8 H N -0.294 118.785 119.070 0.015 0.000 2.548 8 H HA 0.516 5.071 4.556 -0.003 0.000 0.331 8 H C -0.927 174.411 175.328 0.017 0.000 1.093 8 H CA -0.595 55.463 56.048 0.017 0.000 1.367 8 H CB 0.590 30.361 29.762 0.016 0.000 1.455 8 H HN 0.454 nan 8.280 nan 0.000 0.519 9 V N 8.317 127.972 119.914 -0.430 0.000 2.275 9 V HA 0.249 4.367 4.120 -0.003 0.000 0.272 9 V C -2.083 173.713 176.094 -0.497 0.000 1.028 9 V CA -1.673 60.440 62.300 -0.311 0.000 0.810 9 V CB 0.502 32.229 31.823 -0.161 0.000 1.043 9 V HN 0.846 nan 8.190 nan 0.000 0.453 10 P HA 0.117 nan 4.420 nan 0.000 0.264 10 P C -0.555 176.692 177.300 -0.089 0.000 1.193 10 P CA 0.172 63.159 63.100 -0.190 0.000 0.763 10 P CB 0.660 32.368 31.700 0.012 0.000 0.810 11 V N 4.323 124.214 119.914 -0.038 0.000 2.313 11 V HA 0.089 4.208 4.120 -0.003 0.000 0.278 11 V C 1.012 177.133 176.094 0.045 0.000 1.017 11 V CA -0.102 62.201 62.300 0.004 0.000 0.823 11 V CB 1.090 32.917 31.823 0.007 0.000 1.010 11 V HN 0.494 nan 8.190 nan 0.000 0.443 12 E N 3.979 124.210 120.200 0.052 0.000 2.107 12 E HA 0.085 4.433 4.350 -0.003 0.000 0.191 12 E C 0.056 176.694 176.600 0.064 0.000 0.982 12 E CA 0.918 57.353 56.400 0.058 0.000 0.809 12 E CB 0.165 29.899 29.700 0.057 0.000 0.756 12 E HN 0.576 nan 8.360 nan 0.000 0.459 13 L N 1.095 122.368 121.223 0.084 0.000 2.362 13 L HA 0.552 4.891 4.340 -0.003 0.000 0.271 13 L C -0.439 176.487 176.870 0.094 0.000 1.002 13 L CA -0.981 53.912 54.840 0.089 0.000 0.818 13 L CB 1.876 44.013 42.059 0.130 0.000 1.298 13 L HN -0.068 nan 8.230 nan 0.000 0.420 14 R N 2.056 122.610 120.500 0.089 0.000 2.628 14 R HA 0.886 5.225 4.340 -0.003 0.000 0.288 14 R C -1.260 175.096 176.300 0.093 0.000 0.980 14 R CA -0.829 55.346 56.100 0.125 0.000 0.891 14 R CB 2.240 32.621 30.300 0.134 0.000 1.188 14 R HN 0.628 nan 8.270 nan 0.000 0.450 15 A N 1.400 124.298 122.820 0.130 0.000 2.380 15 A HA 0.909 5.227 4.320 -0.003 0.000 0.315 15 A C -1.201 176.470 177.584 0.145 0.000 1.101 15 A CA -0.699 51.388 52.037 0.084 0.000 0.771 15 A CB 2.024 21.045 19.000 0.035 0.000 1.287 15 A HN 0.851 nan 8.150 nan 0.000 0.436 16 A N 0.396 123.277 122.820 0.101 0.000 2.455 16 A HA 0.902 5.221 4.320 -0.003 0.000 0.300 16 A C -0.075 177.595 177.584 0.143 0.000 1.040 16 A CA 0.093 52.242 52.037 0.186 0.000 0.697 16 A CB 1.484 20.569 19.000 0.141 0.000 1.265 16 A HN 2.226 nan 8.150 nan 0.000 0.407 17 G N -0.536 108.380 108.800 0.193 0.000 2.788 17 G HA2 0.836 4.794 3.960 -0.003 0.000 0.293 17 G HA3 0.836 4.794 3.960 -0.003 0.000 0.293 17 G C -0.954 174.044 174.900 0.162 0.000 1.392 17 G CA 0.083 45.261 45.100 0.129 0.000 0.810 17 G HN 2.062 nan 8.290 nan 0.000 0.508 18 V N -2.821 117.153 119.914 0.100 0.000 2.925 18 V HA 0.797 4.916 4.120 -0.003 0.000 0.311 18 V C -0.801 175.318 176.094 0.041 0.000 1.104 18 V CA -1.037 61.321 62.300 0.097 0.000 0.954 18 V CB 1.664 33.544 31.823 0.095 0.000 1.022 18 V HN 0.680 nan 8.190 nan 0.000 0.427 19 V N 5.326 125.259 119.914 0.032 0.000 2.304 19 V HA 0.311 4.429 4.120 -0.003 0.000 0.262 19 V C -0.015 176.094 176.094 0.026 0.000 1.061 19 V CA -0.333 61.968 62.300 0.002 0.000 0.872 19 V CB 0.953 32.793 31.823 0.028 0.000 1.077 19 V HN 0.783 nan 8.190 nan 0.000 0.480 20 L N 7.449 128.671 121.223 -0.002 0.000 2.261 20 L HA 0.535 4.874 4.340 -0.003 0.000 0.289 20 L C -0.542 176.385 176.870 0.095 0.000 1.059 20 L CA 0.262 55.133 54.840 0.051 0.000 0.816 20 L CB 0.959 43.034 42.059 0.027 0.000 1.191 20 L HN 0.457 nan 8.230 nan 0.000 0.431 21 L N 5.029 126.336 121.223 0.141 0.000 2.331 21 L HA 0.442 4.780 4.340 -0.003 0.000 0.275 21 L C 0.180 177.146 176.870 0.159 0.000 1.022 21 L CA -0.905 54.019 54.840 0.141 0.000 0.812 21 L CB 1.837 43.965 42.059 0.114 0.000 1.257 21 L HN 0.641 nan 8.230 nan 0.000 0.435 22 N N 0.511 119.248 118.700 0.063 0.000 2.495 22 N HA 0.107 4.846 4.740 -0.003 0.000 0.294 22 N C 0.452 175.958 175.510 -0.007 0.000 1.276 22 N CA -0.572 52.436 53.050 -0.071 0.000 0.973 22 N CB 0.353 38.583 38.487 -0.428 0.000 1.143 22 N HN 0.378 nan 8.380 nan 0.000 0.589 23 E N -0.313 119.890 120.200 0.005 0.000 2.333 23 E HA -0.103 4.245 4.350 -0.003 0.000 0.198 23 E C 1.074 177.783 176.600 0.181 0.000 1.007 23 E CA 0.839 57.322 56.400 0.139 0.000 0.845 23 E CB -0.165 29.576 29.700 0.068 0.000 0.766 23 E HN 0.550 nan 8.360 nan 0.000 0.507 24 R N -0.831 119.640 120.500 -0.049 0.000 2.312 24 R HA 0.138 4.476 4.340 -0.003 0.000 0.205 24 R C 1.112 177.107 176.300 -0.509 0.000 0.904 24 R CA 0.558 56.593 56.100 -0.110 0.000 1.052 24 R CB 0.608 30.852 30.300 -0.094 0.000 1.014 24 R HN 0.204 nan 8.270 nan 0.000 0.503 25 G N 1.480 109.741 108.800 -0.900 0.000 2.157 25 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.239 25 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.239 25 G C -0.402 174.297 174.900 -0.334 0.000 0.982 25 G CA -0.166 44.211 45.100 -1.205 0.000 0.650 25 G HN 0.252 nan 8.290 nan 0.000 0.527 26 D N 0.011 120.308 120.400 -0.173 0.000 2.372 26 D HA 0.453 5.091 4.640 -0.003 0.000 0.243 26 D C 0.571 176.916 176.300 0.075 0.000 1.121 26 D CA 0.059 54.071 54.000 0.019 0.000 0.898 26 D CB 1.920 42.751 40.800 0.052 0.000 1.202 26 D HN 0.394 nan 8.370 nan 0.000 0.428 27 I N 1.355 121.885 120.570 -0.068 0.000 2.460 27 I HA 0.199 4.368 4.170 -0.003 0.000 0.298 27 I C -1.034 174.954 176.117 -0.216 0.000 0.989 27 I CA -1.034 60.093 61.300 -0.289 0.000 1.173 27 I CB 1.421 38.799 38.000 -1.037 0.000 1.338 27 I HN 0.095 nan 8.210 nan 0.000 0.456 28 L N 8.370 129.385 121.223 -0.346 0.000 2.281 28 L HA 0.488 4.826 4.340 -0.003 0.000 0.285 28 L C -1.327 175.379 176.870 -0.274 0.000 1.074 28 L CA 0.286 54.766 54.840 -0.600 0.000 0.817 28 L CB 0.461 42.056 42.059 -0.773 0.000 1.168 28 L HN 0.502 nan 8.230 nan 0.000 0.434 29 L N 5.313 126.442 121.223 -0.157 0.000 2.341 29 L HA 0.687 5.026 4.340 -0.003 0.000 0.267 29 L C -0.861 176.119 176.870 0.184 0.000 1.009 29 L CA -1.098 53.781 54.840 0.066 0.000 0.819 29 L CB 2.273 44.430 42.059 0.164 0.000 1.323 29 L HN 0.242 nan 8.230 nan 0.000 0.425 30 V N 1.326 121.272 119.914 0.054 0.000 2.555 30 V HA 0.362 4.480 4.120 -0.003 0.000 0.302 30 V C -0.398 175.387 176.094 -0.515 0.000 1.038 30 V CA -0.567 61.624 62.300 -0.181 0.000 0.887 30 V CB 1.717 33.387 31.823 -0.255 0.000 0.991 30 V HN 0.761 nan 8.190 nan 0.000 0.434 31 Q N 2.835 122.227 119.800 -0.680 0.000 2.282 31 Q HA 0.429 4.768 4.340 -0.003 0.000 0.260 31 Q C -0.366 175.309 176.000 -0.543 0.000 0.964 31 Q CA -0.613 54.544 55.803 -1.077 0.000 0.880 31 Q CB 1.602 29.252 28.738 -1.814 0.000 1.286 31 Q HN 0.796 nan 8.270 nan 0.000 0.445 32 E N 2.163 122.124 120.200 -0.400 0.000 2.392 32 E HA 0.019 4.368 4.350 -0.003 0.000 0.259 32 E C -0.682 175.820 176.600 -0.163 0.000 1.108 32 E CA -0.170 56.139 56.400 -0.151 0.000 0.916 32 E CB 0.646 30.312 29.700 -0.056 0.000 0.989 32 E HN 0.315 nan 8.360 nan 0.000 0.432 33 K N 1.387 121.739 120.400 -0.080 0.000 2.333 33 K HA 0.257 4.575 4.320 -0.003 0.000 0.241 33 K C -0.206 176.361 176.600 -0.054 0.000 1.193 33 K CA 0.350 56.596 56.287 -0.067 0.000 1.142 33 K CB -0.573 31.909 32.500 -0.031 0.000 1.731 33 K HN 0.705 nan 8.250 nan 0.000 0.344 34 G N 2.404 111.165 108.800 -0.065 0.000 2.549 34 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.404 34 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.404 34 G C -0.106 174.778 174.900 -0.026 0.000 1.292 34 G CA -0.705 44.371 45.100 -0.040 0.000 0.935 34 G HN 0.778 nan 8.290 nan 0.000 0.512 40 E N 1.389 121.585 120.200 -0.007 0.000 4.773 40 E HA -0.334 4.014 4.350 -0.003 0.000 0.186 40 E C 0.253 176.844 176.600 -0.016 0.000 1.374 40 E CA 2.389 58.781 56.400 -0.013 0.000 2.209 40 E CB -1.462 28.230 29.700 -0.013 0.000 1.921 40 E HN 0.738 nan 8.360 nan 0.000 0.303 41 K N 2.236 122.630 120.400 -0.010 0.000 2.469 41 K HA 0.371 4.690 4.320 -0.003 0.000 0.274 41 K C 0.326 176.921 176.600 -0.008 0.000 0.983 41 K CA 0.582 56.864 56.287 -0.009 0.000 0.974 41 K CB 0.574 33.073 32.500 -0.001 0.000 0.913 41 K HN 1.205 nan 8.250 nan 0.000 0.493 42 A N 1.782 124.596 122.820 -0.010 0.000 1.701 42 A HA -0.077 4.241 4.320 -0.003 0.000 0.223 42 A C 0.542 178.099 177.584 -0.044 0.000 1.303 42 A CA 0.417 52.450 52.037 -0.007 0.000 0.689 42 A CB -1.928 17.095 19.000 0.038 0.000 1.177 42 A HN 1.160 nan 8.150 nan 0.000 0.227 43 G N 0.905 109.633 108.800 -0.119 0.000 2.594 43 G HA2 0.492 4.451 3.960 -0.003 0.000 0.243 43 G HA3 0.492 4.451 3.960 -0.003 0.000 0.243 43 G C 0.419 175.183 174.900 -0.228 0.000 1.229 43 G CA -0.398 44.606 45.100 -0.160 0.000 0.843 43 G HN 1.083 nan 8.290 nan 0.000 0.578 44 L N -0.725 120.413 121.223 -0.142 0.000 2.456 44 L HA 0.400 4.739 4.340 -0.003 0.000 0.257 44 L C -0.362 176.385 176.870 -0.204 0.000 1.162 44 L CA -0.622 54.182 54.840 -0.060 0.000 0.808 44 L CB 1.012 43.110 42.059 0.065 0.000 1.136 44 L HN 0.530 nan 8.230 nan 0.000 0.466 45 W N -0.323 120.982 121.300 0.010 0.000 2.570 45 W HA 0.490 5.148 4.660 -0.003 0.000 0.337 45 W C -0.083 176.465 176.519 0.047 0.000 1.067 45 W CA -0.126 57.190 57.345 -0.048 0.000 1.229 45 W CB 1.051 30.497 29.460 -0.023 0.000 1.355 45 W HN 0.494 nan 8.180 nan 0.000 0.555 46 H N -0.243 119.001 119.070 0.290 0.000 2.990 46 H HA 0.635 5.190 4.556 -0.003 0.000 0.343 46 H C -0.413 175.020 175.328 0.175 0.000 1.270 46 H CA -1.617 54.558 56.048 0.212 0.000 1.118 46 H CB 0.372 30.216 29.762 0.136 0.000 1.861 46 H HN 0.446 nan 8.280 nan 0.000 0.544 47 I N -1.765 119.021 120.570 0.361 0.000 2.823 47 I HA 0.454 4.622 4.170 -0.003 0.000 0.290 47 I C -2.403 173.882 176.117 0.280 0.000 1.091 47 I CA -2.378 59.052 61.300 0.218 0.000 1.365 47 I CB 0.615 38.698 38.000 0.138 0.000 1.427 47 I HN 0.301 nan 8.210 nan 0.000 0.583 48 P HA 0.126 nan 4.420 nan 0.000 0.266 48 P C -0.790 176.573 177.300 0.106 0.000 1.215 48 P CA 0.241 63.412 63.100 0.118 0.000 0.763 48 P CB 0.764 32.482 31.700 0.030 0.000 0.806 49 S N 2.314 118.071 115.700 0.095 0.000 2.552 49 S HA 0.800 5.268 4.470 -0.003 0.000 0.272 49 S C -1.008 173.598 174.600 0.010 0.000 1.150 49 S CA -0.293 57.934 58.200 0.046 0.000 0.849 49 S CB 1.095 64.316 63.200 0.035 0.000 1.113 49 S HN 0.507 nan 8.310 nan 0.000 0.458 50 G N 0.933 109.738 108.800 0.008 0.000 2.645 50 G HA2 0.737 4.696 3.960 -0.003 0.000 0.292 50 G HA3 0.737 4.696 3.960 -0.003 0.000 0.292 50 G C -0.661 174.240 174.900 0.002 0.000 1.415 50 G CA -0.088 45.010 45.100 -0.004 0.000 0.785 50 G HN 1.248 nan 8.290 nan 0.000 0.483 51 A N -0.585 122.234 122.820 -0.002 0.000 2.462 51 A HA 0.534 4.853 4.320 -0.003 0.000 0.243 51 A C 0.284 177.864 177.584 -0.007 0.000 1.076 51 A CA -0.074 51.965 52.037 0.003 0.000 0.773 51 A CB 0.404 19.403 19.000 -0.001 0.000 1.010 51 A HN 1.163 nan 8.150 nan 0.000 0.493 52 V N 4.072 123.983 119.914 -0.006 0.000 2.432 52 V HA 0.155 4.273 4.120 -0.003 0.000 0.275 52 V C 0.341 176.424 176.094 -0.018 0.000 1.043 52 V CA -0.659 61.625 62.300 -0.027 0.000 0.925 52 V CB 1.052 32.845 31.823 -0.051 0.000 0.985 52 V HN 0.933 nan 8.190 nan 0.000 0.466 53 E N 2.463 122.648 120.200 -0.025 0.000 2.398 53 E HA 0.035 4.383 4.350 -0.003 0.000 0.263 53 E C -0.309 176.283 176.600 -0.013 0.000 1.046 53 E CA -0.230 56.159 56.400 -0.018 0.000 0.908 53 E CB 0.587 30.274 29.700 -0.023 0.000 0.963 53 E HN 0.719 nan 8.360 nan 0.000 0.431 54 D N -0.016 120.381 120.400 -0.005 0.000 2.487 54 D HA 0.167 4.806 4.640 -0.003 0.000 0.243 54 D C 1.128 177.426 176.300 -0.003 0.000 1.154 54 D CA 1.689 55.690 54.000 0.002 0.000 0.876 54 D CB 0.177 40.980 40.800 0.006 0.000 1.161 54 D HN 0.567 nan 8.370 nan 0.000 0.478 55 G N 3.111 111.910 108.800 -0.001 0.000 2.268 55 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.240 55 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.240 55 G C 0.253 175.143 174.900 -0.016 0.000 1.010 55 G CA 0.453 45.550 45.100 -0.005 0.000 0.618 55 G HN 0.735 nan 8.290 nan 0.000 0.516 56 E N 0.963 121.148 120.200 -0.025 0.000 2.349 56 E HA 0.484 4.833 4.350 -0.003 0.000 0.265 56 E C 0.306 176.874 176.600 -0.053 0.000 1.064 56 E CA -0.745 55.632 56.400 -0.039 0.000 0.886 56 E CB 0.657 30.330 29.700 -0.044 0.000 1.036 56 E HN 0.181 nan 8.360 nan 0.000 0.413 57 N N 3.085 121.747 118.700 -0.064 0.000 2.440 57 N HA 0.000 4.738 4.740 -0.003 0.000 0.265 57 N C -1.704 173.732 175.510 -0.123 0.000 1.239 57 N CA -1.301 51.702 53.050 -0.079 0.000 0.909 57 N CB 0.882 39.319 38.487 -0.084 0.000 1.066 57 N HN 0.377 nan 8.380 nan 0.000 0.474 58 P HA -0.151 nan 4.420 nan 0.000 0.218 58 P C 1.195 178.319 177.300 -0.293 0.000 1.148 58 P CA 1.115 64.111 63.100 -0.173 0.000 0.822 58 P CB 0.250 31.772 31.700 -0.297 0.000 0.784 59 Q N -0.258 119.262 119.800 -0.468 0.000 2.079 59 Q HA -0.185 4.153 4.340 -0.003 0.000 0.200 59 Q C 1.426 177.046 176.000 -0.633 0.000 0.974 59 Q CA 1.531 56.683 55.803 -1.086 0.000 0.840 59 Q CB -0.369 27.898 28.738 -0.785 0.000 0.898 59 Q HN 0.167 nan 8.270 nan 0.000 0.430 60 D N 0.136 120.325 120.400 -0.351 0.000 2.144 60 D HA -0.115 4.523 4.640 -0.003 0.000 0.200 60 D C 1.687 177.870 176.300 -0.195 0.000 0.978 60 D CA 1.215 55.074 54.000 -0.234 0.000 0.833 60 D CB -0.170 40.538 40.800 -0.153 0.000 0.961 60 D HN 0.386 nan 8.370 nan 0.000 0.470 61 A N 1.161 123.872 122.820 -0.182 0.000 1.933 61 A HA -0.056 4.263 4.320 -0.003 0.000 0.218 61 A C 2.330 179.849 177.584 -0.109 0.000 1.175 61 A CA 2.093 54.058 52.037 -0.120 0.000 0.628 61 A CB -0.627 18.316 19.000 -0.096 0.000 0.814 61 A HN 0.233 nan 8.150 nan 0.000 0.444 62 A N -0.579 122.147 122.820 -0.157 0.000 1.902 62 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 62 A C 2.225 179.754 177.584 -0.092 0.000 1.181 62 A CA 1.817 53.804 52.037 -0.083 0.000 0.623 62 A CB -0.879 18.075 19.000 -0.076 0.000 0.818 62 A HN 0.388 nan 8.150 nan 0.000 0.443 63 V N 0.042 119.861 119.914 -0.158 0.000 2.358 63 V HA -0.235 3.884 4.120 -0.003 0.000 0.246 63 V C 2.647 178.695 176.094 -0.077 0.000 1.047 63 V CA 2.236 64.467 62.300 -0.115 0.000 1.035 63 V CB -0.813 30.924 31.823 -0.144 0.000 0.658 63 V HN 0.702 nan 8.190 nan 0.000 0.452 64 R N 0.057 120.508 120.500 -0.082 0.000 2.070 64 R HA -0.170 4.168 4.340 -0.003 0.000 0.233 64 R C 2.340 178.614 176.300 -0.044 0.000 1.137 64 R CA 1.716 57.780 56.100 -0.060 0.000 0.945 64 R CB -0.247 30.017 30.300 -0.061 0.000 0.845 64 R HN 0.441 nan 8.270 nan 0.000 0.430 65 E N 0.481 120.658 120.200 -0.039 0.000 2.085 65 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 65 E C 1.911 178.500 176.600 -0.017 0.000 0.994 65 E CA 1.379 57.766 56.400 -0.022 0.000 0.801 65 E CB -0.303 29.392 29.700 -0.009 0.000 0.743 65 E HN 0.507 nan 8.360 nan 0.000 0.453 66 A N 0.774 123.583 122.820 -0.018 0.000 1.908 66 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 66 A C 2.586 180.153 177.584 -0.028 0.000 1.181 66 A CA 1.636 53.662 52.037 -0.017 0.000 0.627 66 A CB -1.094 17.898 19.000 -0.013 0.000 0.818 66 A HN 0.430 nan 8.150 nan 0.000 0.445 67 C N -0.483 118.798 119.300 -0.030 0.000 2.466 67 C HA -0.045 4.413 4.460 -0.003 0.000 0.278 67 C C 2.570 177.535 174.990 -0.041 0.000 1.288 67 C CA 1.342 60.341 59.018 -0.032 0.000 1.722 67 C CB -1.294 26.427 27.740 -0.031 0.000 2.017 67 C HN 0.701 nan 8.230 nan 0.000 0.488 68 E N 0.165 120.342 120.200 -0.039 0.000 2.085 68 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 68 E C 2.097 178.662 176.600 -0.058 0.000 0.994 68 E CA 1.644 58.017 56.400 -0.044 0.000 0.801 68 E CB -0.145 29.534 29.700 -0.035 0.000 0.743 68 E HN 0.735 nan 8.360 nan 0.000 0.453 69 E N -0.689 119.481 120.200 -0.050 0.000 2.170 69 E HA -0.067 4.281 4.350 -0.003 0.000 0.191 69 E C 1.932 178.473 176.600 -0.099 0.000 0.981 69 E CA 1.436 57.799 56.400 -0.062 0.000 0.830 69 E CB 0.262 29.952 29.700 -0.017 0.000 0.775 69 E HN 0.265 nan 8.360 nan 0.000 0.470 70 T N -3.853 110.651 114.554 -0.083 0.000 2.985 70 T HA 0.311 4.660 4.350 -0.003 0.000 0.254 70 T C 1.545 176.200 174.700 -0.076 0.000 1.021 70 T CA 0.453 62.497 62.100 -0.092 0.000 0.957 70 T CB 0.950 69.766 68.868 -0.086 0.000 1.047 70 T HN 0.228 nan 8.240 nan 0.000 0.511 71 G N 1.528 110.289 108.800 -0.065 0.000 2.179 71 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.260 71 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.260 71 G C -0.108 174.782 174.900 -0.016 0.000 0.977 71 G CA 0.276 45.349 45.100 -0.045 0.000 0.641 71 G HN 0.643 nan 8.290 nan 0.000 0.533 72 L N 1.156 122.375 121.223 -0.008 0.000 2.295 72 L HA 0.579 4.917 4.340 -0.003 0.000 0.285 72 L C 0.568 177.443 176.870 0.008 0.000 1.035 72 L CA -1.235 53.616 54.840 0.017 0.000 0.806 72 L CB 1.113 43.200 42.059 0.047 0.000 1.214 72 L HN -0.041 nan 8.230 nan 0.000 0.426 73 R N 2.890 123.397 120.500 0.012 0.000 2.298 73 R HA 0.437 4.775 4.340 -0.003 0.000 0.310 73 R C -0.416 175.892 176.300 0.013 0.000 1.068 73 R CA -0.323 55.779 56.100 0.003 0.000 0.957 73 R CB 1.220 31.520 30.300 0.001 0.000 1.003 73 R HN 0.509 nan 8.270 nan 0.000 0.454 74 V N 0.420 120.336 119.914 0.003 0.000 3.001 74 V HA 0.713 4.831 4.120 -0.003 0.000 0.314 74 V C -0.411 175.681 176.094 -0.003 0.000 1.099 74 V CA -1.339 60.969 62.300 0.013 0.000 0.989 74 V CB 2.604 34.439 31.823 0.020 0.000 1.040 74 V HN 0.635 nan 8.190 nan 0.000 0.434 75 R N 2.989 123.496 120.500 0.012 0.000 2.393 75 R HA 0.581 4.920 4.340 -0.003 0.000 0.315 75 R C -2.802 173.506 176.300 0.012 0.000 0.952 75 R CA -1.776 54.325 56.100 0.001 0.000 0.842 75 R CB 1.828 32.137 30.300 0.016 0.000 1.163 75 R HN 0.661 nan 8.270 nan 0.000 0.450 76 P HA -0.003 nan 4.420 nan 0.000 0.276 76 P C 0.010 177.360 177.300 0.084 0.000 1.243 76 P CA -0.042 63.059 63.100 0.002 0.000 0.768 76 P CB 1.431 33.011 31.700 -0.201 0.000 0.856 77 V N 3.381 123.388 119.914 0.155 0.000 2.788 77 V HA 0.159 4.277 4.120 -0.003 0.000 0.241 77 V C 1.040 177.252 176.094 0.196 0.000 1.083 77 V CA 1.313 63.701 62.300 0.147 0.000 1.103 77 V CB -0.528 31.371 31.823 0.127 0.000 0.800 77 V HN 0.611 nan 8.190 nan 0.000 0.476 78 K N -0.549 120.018 120.400 0.280 0.000 2.572 78 K HA 0.285 4.603 4.320 -0.003 0.000 0.263 78 K C -1.727 175.059 176.600 0.310 0.000 0.932 78 K CA -0.727 55.732 56.287 0.286 0.000 0.838 78 K CB 1.924 34.525 32.500 0.167 0.000 1.366 78 K HN -0.023 nan 8.250 nan 0.000 0.425 79 F N 5.009 124.993 119.950 0.057 0.000 2.495 79 F HA 0.195 4.720 4.527 -0.003 0.000 0.365 79 F C 0.255 175.894 175.800 -0.267 0.000 1.090 79 F CA 0.128 57.861 58.000 -0.444 0.000 1.235 79 F CB 0.518 39.297 39.000 -0.369 0.000 1.119 79 F HN 0.530 nan 8.300 nan 0.000 0.562 80 L N 4.185 124.784 121.223 -1.040 0.000 2.362 80 L HA 0.471 4.809 4.340 -0.003 0.000 0.204 80 L C 1.028 177.432 176.870 -0.776 0.000 1.060 80 L CA 0.455 54.920 54.840 -0.625 0.000 0.827 80 L CB -0.264 41.575 42.059 -0.367 0.000 1.027 80 L HN 0.834 nan 8.230 nan 0.000 0.474 81 G N -0.651 107.207 108.800 -1.570 0.000 2.316 81 G HA2 0.551 4.510 3.960 -0.003 0.000 0.296 81 G HA3 0.551 4.510 3.960 -0.003 0.000 0.296 81 G C -2.210 172.322 174.900 -0.613 0.000 1.399 81 G CA 0.034 44.643 45.100 -0.818 0.000 0.833 81 G HN 0.126 nan 8.290 nan 0.000 0.565 82 A N -0.530 122.274 122.820 -0.027 0.000 2.449 82 A HA 0.980 5.298 4.320 -0.003 0.000 0.302 82 A C -1.035 176.628 177.584 0.131 0.000 1.048 82 A CA -0.574 51.427 52.037 -0.061 0.000 0.708 82 A CB 1.359 20.258 19.000 -0.169 0.000 1.274 82 A HN 2.156 nan 8.150 nan 0.000 0.410 83 Y N -0.301 119.968 120.300 -0.053 0.000 2.581 83 Y HA 0.828 5.376 4.550 -0.002 0.000 0.345 83 Y C -1.391 174.478 175.900 -0.053 0.000 1.036 83 Y CA -1.612 56.479 58.100 -0.015 0.000 1.042 83 Y CB 1.306 39.791 38.460 0.042 0.000 1.289 83 Y HN 0.606 nan 8.280 nan 0.000 0.471 84 L N 2.160 123.430 121.223 0.078 0.000 2.329 84 L HA 0.942 5.281 4.340 -0.003 0.000 0.279 84 L C -0.095 176.771 176.870 -0.007 0.000 1.014 84 L CA -0.194 54.629 54.840 -0.028 0.000 0.814 84 L CB 1.643 43.693 42.059 -0.014 0.000 1.257 84 L HN 1.021 nan 8.230 nan 0.000 0.424 85 G N 3.519 112.255 108.800 -0.107 0.000 2.569 85 G HA2 0.666 4.624 3.960 -0.003 0.000 0.300 85 G HA3 0.666 4.624 3.960 -0.003 0.000 0.300 85 G C -1.692 173.069 174.900 -0.233 0.000 1.269 85 G CA -0.763 44.241 45.100 -0.160 0.000 0.959 85 G HN 0.606 nan 8.290 nan 0.000 0.478 86 R N 0.647 120.997 120.500 -0.251 0.000 2.532 86 R HA 0.492 4.830 4.340 -0.003 0.000 0.297 86 R C -1.114 175.042 176.300 -0.241 0.000 0.984 86 R CA -0.637 55.346 56.100 -0.196 0.000 0.884 86 R CB 1.147 31.409 30.300 -0.064 0.000 1.182 86 R HN 0.339 nan 8.270 nan 0.000 0.442 87 F N 4.491 124.447 119.950 0.010 0.000 2.403 87 F HA 0.291 4.816 4.527 -0.003 0.000 0.320 87 F C -1.062 174.745 175.800 0.011 0.000 1.176 87 F CA -1.860 56.146 58.000 0.011 0.000 1.206 87 F CB 0.431 39.434 39.000 0.005 0.000 1.235 87 F HN 0.519 nan 8.300 nan 0.000 0.565 88 P HA -0.192 nan 4.420 nan 0.000 0.217 88 P C 0.662 178.021 177.300 0.098 0.000 1.148 88 P CA 1.594 64.765 63.100 0.118 0.000 0.828 88 P CB -0.048 31.714 31.700 0.103 0.000 0.783 89 D N -2.247 118.223 120.400 0.118 0.000 2.349 89 D HA 0.067 4.705 4.640 -0.003 0.000 0.224 89 D C 1.443 177.791 176.300 0.079 0.000 1.029 89 D CA 0.762 54.809 54.000 0.078 0.000 0.879 89 D CB -0.883 39.949 40.800 0.053 0.000 0.906 89 D HN 0.249 nan 8.370 nan 0.000 0.528 90 G N -0.686 108.174 108.800 0.099 0.000 2.194 90 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.236 90 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.236 90 G C 0.206 175.162 174.900 0.093 0.000 0.987 90 G CA 0.035 45.181 45.100 0.075 0.000 0.635 90 G HN 0.379 nan 8.290 nan 0.000 0.520 91 V N 2.316 122.322 119.914 0.154 0.000 2.585 91 V HA 0.362 4.481 4.120 -0.003 0.000 0.296 91 V C 1.158 177.368 176.094 0.193 0.000 1.035 91 V CA 0.244 62.655 62.300 0.184 0.000 1.084 91 V CB 1.231 33.191 31.823 0.229 0.000 0.953 91 V HN 0.349 nan 8.190 nan 0.000 0.483 92 L N 6.115 127.401 121.223 0.106 0.000 2.334 92 L HA 0.609 4.947 4.340 -0.003 0.000 0.277 92 L C -0.205 176.704 176.870 0.064 0.000 1.075 92 L CA -0.201 54.662 54.840 0.039 0.000 0.804 92 L CB 1.496 43.556 42.059 0.002 0.000 1.174 92 L HN 0.570 nan 8.230 nan 0.000 0.438 93 I N 3.638 124.200 120.570 -0.013 0.000 2.499 93 I HA 0.343 4.512 4.170 -0.003 0.000 0.288 93 I C -1.485 174.583 176.117 -0.081 0.000 1.048 93 I CA -0.816 60.490 61.300 0.011 0.000 1.062 93 I CB 2.006 40.047 38.000 0.067 0.000 1.238 93 I HN 0.404 nan 8.210 nan 0.000 0.426 94 L N 8.287 129.483 121.223 -0.045 0.000 2.280 94 L HA 0.542 4.880 4.340 -0.003 0.000 0.287 94 L C -0.641 176.145 176.870 -0.141 0.000 1.023 94 L CA -0.044 54.716 54.840 -0.132 0.000 0.819 94 L CB 0.873 42.885 42.059 -0.077 0.000 1.212 94 L HN 0.548 nan 8.230 nan 0.000 0.420 95 R N 4.703 124.974 120.500 -0.382 0.000 2.312 95 R HA 0.451 4.790 4.340 -0.003 0.000 0.311 95 R C -0.834 175.274 176.300 -0.321 0.000 1.004 95 R CA -0.522 55.374 56.100 -0.340 0.000 0.902 95 R CB 0.901 30.773 30.300 -0.713 0.000 1.073 95 R HN 0.659 nan 8.270 nan 0.000 0.457 96 H N 1.384 120.379 119.070 -0.124 0.000 2.492 96 H HA 0.431 4.986 4.556 -0.002 0.000 0.345 96 H C -0.669 174.529 175.328 -0.216 0.000 1.136 96 H CA -1.028 54.947 56.048 -0.121 0.000 1.202 96 H CB 2.225 32.065 29.762 0.130 0.000 1.524 96 H HN 0.161 nan 8.280 nan 0.000 0.506 97 V N 3.178 122.782 119.914 -0.517 0.000 2.638 97 V HA 0.180 4.299 4.120 -0.003 0.000 0.306 97 V C -0.741 174.946 176.094 -0.678 0.000 1.052 97 V CA -0.852 61.129 62.300 -0.533 0.000 0.885 97 V CB 2.389 33.620 31.823 -0.988 0.000 0.999 97 V HN 0.714 nan 8.190 nan 0.000 0.424 98 W N 3.898 125.083 121.300 -0.191 0.000 2.689 98 W HA 0.587 5.247 4.660 -0.001 0.000 0.340 98 W C -0.574 175.905 176.519 -0.067 0.000 1.060 98 W CA -0.915 56.375 57.345 -0.091 0.000 1.218 98 W CB 2.265 31.739 29.460 0.022 0.000 1.410 98 W HN 0.464 nan 8.180 nan 0.000 0.528 99 L N 2.965 124.300 121.223 0.187 0.000 2.331 99 L HA 0.620 4.959 4.340 -0.003 0.000 0.278 99 L C -0.285 176.695 176.870 0.185 0.000 1.106 99 L CA 0.361 55.291 54.840 0.149 0.000 0.824 99 L CB 0.356 42.491 42.059 0.127 0.000 1.142 99 L HN 0.353 nan 8.230 nan 0.000 0.443 100 A N 4.450 127.356 122.820 0.143 0.000 2.527 100 A HA 0.846 5.165 4.320 -0.003 0.000 0.293 100 A C -1.105 176.547 177.584 0.113 0.000 1.117 100 A CA -0.679 51.430 52.037 0.121 0.000 0.723 100 A CB 1.209 20.266 19.000 0.096 0.000 1.313 100 A HN 0.751 nan 8.150 nan 0.000 0.411 101 E N 1.088 121.347 120.200 0.098 0.000 2.266 101 E HA 0.505 4.854 4.350 -0.003 0.000 0.268 101 E C -2.798 173.854 176.600 0.087 0.000 0.879 101 E CA -1.924 54.537 56.400 0.103 0.000 0.762 101 E CB 2.906 32.662 29.700 0.093 0.000 1.199 101 E HN 0.502 nan 8.360 nan 0.000 0.422 102 P HA 0.097 nan 4.420 nan 0.000 0.282 102 P C -0.785 176.551 177.300 0.060 0.000 1.249 102 P CA -0.313 62.841 63.100 0.090 0.000 0.806 102 P CB 0.975 32.758 31.700 0.138 0.000 0.984 103 E N 2.968 123.194 120.200 0.044 0.000 2.383 103 E HA 0.182 4.530 4.350 -0.003 0.000 0.264 103 E C -1.697 174.921 176.600 0.030 0.000 1.050 103 E CA -1.584 54.834 56.400 0.030 0.000 0.896 103 E CB -0.172 29.541 29.700 0.020 0.000 0.982 103 E HN 0.445 nan 8.360 nan 0.000 0.424 104 P HA -0.020 nan 4.420 nan 0.000 0.272 104 P C 0.277 177.587 177.300 0.015 0.000 1.240 104 P CA 0.047 63.158 63.100 0.017 0.000 0.791 104 P CB 0.376 32.084 31.700 0.013 0.000 0.978 105 G N -0.011 108.796 108.800 0.012 0.000 2.295 105 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.287 105 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.287 105 G C -0.159 174.751 174.900 0.017 0.000 1.055 105 G CA -0.006 45.101 45.100 0.012 0.000 0.922 105 G HN 0.671 nan 8.290 nan 0.000 0.503 106 Q N -0.814 119.000 119.800 0.024 0.000 2.399 106 Q HA 0.678 5.017 4.340 -0.003 0.000 0.276 106 Q C -0.573 175.454 176.000 0.045 0.000 1.098 106 Q CA -0.669 55.155 55.803 0.034 0.000 0.827 106 Q CB 2.096 30.860 28.738 0.044 0.000 1.386 106 Q HN 0.213 nan 8.270 nan 0.000 0.443 107 T N 1.565 116.148 114.554 0.047 0.000 2.807 107 T HA 0.305 4.653 4.350 -0.003 0.000 0.279 107 T C -0.767 173.974 174.700 0.069 0.000 0.993 107 T CA -0.637 61.497 62.100 0.057 0.000 0.970 107 T CB 0.800 69.694 68.868 0.043 0.000 0.950 107 T HN 0.328 nan 8.240 nan 0.000 0.441 108 L N 3.607 124.892 121.223 0.104 0.000 2.477 108 L HA 0.505 4.843 4.340 -0.003 0.000 0.272 108 L C 0.053 176.954 176.870 0.051 0.000 1.157 108 L CA 0.372 55.271 54.840 0.098 0.000 0.889 108 L CB -0.286 41.869 42.059 0.160 0.000 1.158 108 L HN 0.807 nan 8.230 nan 0.000 0.473 109 A N 6.772 129.590 122.820 -0.004 0.000 2.984 109 A HA 0.617 4.935 4.320 -0.003 0.000 0.320 109 A C -2.558 174.920 177.584 -0.178 0.000 1.142 109 A CA -1.101 50.905 52.037 -0.050 0.000 0.772 109 A CB -0.159 18.823 19.000 -0.030 0.000 1.195 109 A HN 0.610 nan 8.150 nan 0.000 0.459 110 P HA 0.262 nan 4.420 nan 0.000 0.268 110 P C 0.089 176.900 177.300 -0.815 0.000 1.208 110 P CA 0.223 63.042 63.100 -0.467 0.000 0.777 110 P CB 0.779 32.239 31.700 -0.400 0.000 0.875 111 A N 3.236 125.737 122.820 -0.533 0.000 2.316 111 A HA 0.425 4.743 4.320 -0.003 0.000 0.311 111 A C -0.661 176.699 177.584 -0.374 0.000 1.339 111 A CA -0.409 51.377 52.037 -0.419 0.000 0.960 111 A CB -0.852 18.035 19.000 -0.188 0.000 1.152 111 A HN 0.327 nan 8.150 nan 0.000 0.547 112 F N 2.689 122.633 119.950 -0.010 0.000 2.438 112 F HA 0.439 4.964 4.527 -0.002 0.000 0.360 112 F C 1.332 177.123 175.800 -0.015 0.000 1.118 112 F CA 0.229 58.219 58.000 -0.016 0.000 1.164 112 F CB 0.722 39.714 39.000 -0.014 0.000 1.131 112 F HN 0.631 nan 8.300 nan 0.000 0.527 113 T N -1.929 112.707 114.554 0.135 0.000 2.693 113 T HA 0.347 4.696 4.350 -0.003 0.000 0.278 113 T C 0.323 175.056 174.700 0.055 0.000 0.994 113 T CA -0.743 61.400 62.100 0.071 0.000 1.033 113 T CB 1.184 70.072 68.868 0.032 0.000 1.342 113 T HN 0.239 nan 8.240 nan 0.000 0.538 114 D N 0.022 120.440 120.400 0.031 0.000 2.371 114 D HA 0.086 4.724 4.640 -0.003 0.000 0.221 114 D C 1.485 177.794 176.300 0.014 0.000 0.986 114 D CA 0.508 54.518 54.000 0.018 0.000 0.899 114 D CB 0.223 41.029 40.800 0.009 0.000 0.902 114 D HN 0.455 nan 8.370 nan 0.000 0.530 115 E N -0.469 119.743 120.200 0.021 0.000 2.434 115 E HA 0.210 4.558 4.350 -0.003 0.000 0.207 115 E C 0.337 176.956 176.600 0.032 0.000 0.929 115 E CA 0.156 56.571 56.400 0.025 0.000 1.001 115 E CB 1.434 31.150 29.700 0.026 0.000 1.016 115 E HN 0.287 nan 8.360 nan 0.000 0.502 116 I N 0.709 121.298 120.570 0.033 0.000 2.418 116 I HA 0.262 4.431 4.170 -0.003 0.000 0.287 116 I C 0.830 176.985 176.117 0.063 0.000 1.008 116 I CA -0.453 60.861 61.300 0.022 0.000 1.104 116 I CB 1.971 39.980 38.000 0.014 0.000 1.264 116 I HN -0.148 nan 8.210 nan 0.000 0.438 117 A N 5.518 128.334 122.820 -0.007 0.000 1.935 117 A HA 0.123 4.442 4.320 -0.003 0.000 0.214 117 A C 0.620 178.306 177.584 0.169 0.000 1.178 117 A CA 1.091 53.137 52.037 0.016 0.000 0.640 117 A CB 0.103 19.030 19.000 -0.122 0.000 0.825 117 A HN 0.866 nan 8.150 nan 0.000 0.447 118 E N -3.543 116.720 120.200 0.105 0.000 2.310 118 E HA 0.571 4.919 4.350 -0.003 0.000 0.264 118 E C -1.129 175.514 176.600 0.071 0.000 1.309 118 E CA -0.581 55.967 56.400 0.247 0.000 0.900 118 E CB 0.251 30.125 29.700 0.289 0.000 1.496 118 E HN 0.810 nan 8.360 nan 0.000 0.433 119 A N 0.336 123.239 122.820 0.137 0.000 2.549 119 A HA 0.856 5.175 4.320 -0.003 0.000 0.297 119 A C -1.122 176.553 177.584 0.151 0.000 1.061 119 A CA -0.008 52.103 52.037 0.123 0.000 0.690 119 A CB 1.957 20.947 19.000 -0.016 0.000 1.287 119 A HN 0.992 nan 8.150 nan 0.000 0.402 120 S N -0.245 115.528 115.700 0.121 0.000 2.595 120 S HA 0.695 5.163 4.470 -0.003 0.000 0.270 120 S C -1.212 173.314 174.600 -0.124 0.000 1.145 120 S CA -0.735 57.489 58.200 0.040 0.000 0.825 120 S CB 0.469 63.753 63.200 0.140 0.000 1.107 120 S HN 0.584 nan 8.310 nan 0.000 0.461 121 F N 1.163 121.108 119.950 -0.008 0.000 2.396 121 F HA 0.605 5.130 4.527 -0.003 0.000 0.343 121 F C 0.107 175.857 175.800 -0.083 0.000 1.104 121 F CA -0.239 57.731 58.000 -0.050 0.000 1.161 121 F CB 1.223 40.200 39.000 -0.037 0.000 1.146 121 F HN 0.329 nan 8.300 nan 0.000 0.522 122 V N 2.861 122.811 119.914 0.061 0.000 2.656 122 V HA 0.367 4.486 4.120 -0.003 0.000 0.307 122 V C -0.277 175.857 176.094 0.067 0.000 1.051 122 V CA -1.104 61.194 62.300 -0.002 0.000 0.893 122 V CB 1.891 33.647 31.823 -0.112 0.000 0.999 122 V HN 0.835 nan 8.190 nan 0.000 0.426 123 S N 4.878 120.619 115.700 0.067 0.000 2.600 123 S HA 0.279 4.747 4.470 -0.003 0.000 0.265 123 S C 1.092 175.792 174.600 0.167 0.000 1.325 123 S CA -0.268 57.982 58.200 0.083 0.000 1.002 123 S CB 0.784 64.010 63.200 0.043 0.000 0.921 123 S HN 0.657 nan 8.310 nan 0.000 0.554 124 R N 0.671 121.256 120.500 0.142 0.000 2.083 124 R HA -0.126 4.213 4.340 -0.003 0.000 0.237 124 R C 2.160 178.553 176.300 0.156 0.000 1.137 124 R CA 2.046 58.232 56.100 0.142 0.000 0.951 124 R CB -0.536 29.741 30.300 -0.038 0.000 0.851 124 R HN 0.743 nan 8.270 nan 0.000 0.434 125 E N 0.462 120.715 120.200 0.088 0.000 2.051 125 E HA -0.165 4.183 4.350 -0.003 0.000 0.192 125 E C 1.603 178.252 176.600 0.083 0.000 0.991 125 E CA 1.325 57.767 56.400 0.070 0.000 0.799 125 E CB -0.180 29.543 29.700 0.037 0.000 0.748 125 E HN 0.264 nan 8.360 nan 0.000 0.449 126 D N -0.575 119.872 120.400 0.078 0.000 2.224 126 D HA -0.102 4.537 4.640 -0.003 0.000 0.205 126 D C 1.638 177.967 176.300 0.049 0.000 0.965 126 D CA 0.411 54.433 54.000 0.037 0.000 0.852 126 D CB -0.172 40.626 40.800 -0.003 0.000 0.947 126 D HN 0.136 nan 8.370 nan 0.000 0.494 127 F N 2.005 121.969 119.950 0.022 0.000 2.146 127 F HA -0.118 4.407 4.527 -0.002 0.000 0.298 127 F C 2.241 178.103 175.800 0.102 0.000 1.096 127 F CA 1.385 59.423 58.000 0.063 0.000 1.275 127 F CB -0.102 39.029 39.000 0.219 0.000 1.008 127 F HN -0.077 nan 8.300 nan 0.000 0.480 128 A N 0.126 123.074 122.820 0.215 0.000 1.940 128 A HA -0.223 4.096 4.320 -0.003 0.000 0.219 128 A C 2.173 179.780 177.584 0.039 0.000 1.176 128 A CA 1.772 53.888 52.037 0.132 0.000 0.631 128 A CB -0.736 18.338 19.000 0.124 0.000 0.814 128 A HN 0.532 nan 8.150 nan 0.000 0.446 129 Q N -0.445 119.357 119.800 0.003 0.000 2.079 129 Q HA -0.062 4.277 4.340 -0.003 0.000 0.200 129 Q C 2.244 178.203 176.000 -0.069 0.000 0.974 129 Q CA 1.172 56.962 55.803 -0.021 0.000 0.840 129 Q CB -0.424 28.303 28.738 -0.019 0.000 0.898 129 Q HN 0.721 nan 8.270 nan 0.000 0.430 130 L N -0.369 120.769 121.223 -0.141 0.000 2.042 130 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 130 L C 2.459 179.217 176.870 -0.187 0.000 1.076 130 L CA 1.471 56.198 54.840 -0.189 0.000 0.749 130 L CB -0.587 41.278 42.059 -0.323 0.000 0.893 130 L HN 0.198 nan 8.230 nan 0.000 0.432 131 Y N 0.489 120.554 120.300 -0.392 0.000 2.145 131 Y HA -0.267 4.281 4.550 -0.003 0.000 0.286 131 Y C 2.490 178.317 175.900 -0.123 0.000 1.145 131 Y CA 1.353 59.280 58.100 -0.289 0.000 1.148 131 Y CB -0.330 37.940 38.460 -0.317 0.000 0.981 131 Y HN 0.108 nan 8.280 nan 0.000 0.507 132 A N 0.302 123.086 122.820 -0.060 0.000 1.972 132 A HA -0.094 4.224 4.320 -0.003 0.000 0.219 132 A C 2.246 179.752 177.584 -0.131 0.000 1.169 132 A CA 1.674 53.659 52.037 -0.087 0.000 0.635 132 A CB -1.374 17.626 19.000 -0.000 0.000 0.810 132 A HN 0.567 nan 8.150 nan 0.000 0.446 133 A N -1.526 121.229 122.820 -0.108 0.000 2.235 133 A HA 0.396 4.715 4.320 -0.003 0.000 0.208 133 A C 1.726 179.254 177.584 -0.092 0.000 1.172 133 A CA 1.152 53.142 52.037 -0.079 0.000 0.786 133 A CB -1.112 17.860 19.000 -0.047 0.000 0.804 133 A HN 1.929 nan 8.150 nan 0.000 0.479 134 G N -0.951 107.749 108.800 -0.165 0.000 2.198 134 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.257 134 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.257 134 G C 0.408 175.275 174.900 -0.056 0.000 1.042 134 G CA 0.486 45.496 45.100 -0.149 0.000 0.791 134 G HN 0.441 nan 8.290 nan 0.000 0.502 135 Q N -0.812 118.969 119.800 -0.031 0.000 2.282 135 Q HA 0.274 4.612 4.340 -0.003 0.000 0.206 135 Q C 1.009 177.110 176.000 0.168 0.000 0.878 135 Q CA 0.200 56.058 55.803 0.092 0.000 0.944 135 Q CB 0.754 29.575 28.738 0.139 0.000 1.100 135 Q HN 0.608 nan 8.270 nan 0.000 0.509 136 I N 1.597 122.221 120.570 0.090 0.000 2.306 136 I HA 0.173 4.342 4.170 -0.003 0.000 0.288 136 I C 1.465 177.695 176.117 0.189 0.000 1.036 136 I CA -0.268 61.144 61.300 0.186 0.000 1.221 136 I CB 1.488 39.616 38.000 0.213 0.000 1.385 136 I HN -0.024 nan 8.210 nan 0.000 0.472 137 R N 6.525 127.151 120.500 0.211 0.000 2.112 137 R HA -0.053 4.286 4.340 -0.003 0.000 0.242 137 R C 0.434 176.828 176.300 0.157 0.000 1.137 137 R CA 1.963 58.166 56.100 0.172 0.000 0.944 137 R CB 0.077 30.496 30.300 0.197 0.000 0.857 137 R HN 0.528 nan 8.270 nan 0.000 0.435 138 M N 1.112 120.818 119.600 0.176 0.000 2.114 138 M HA 0.148 4.626 4.480 -0.003 0.000 0.332 138 M C 0.043 176.410 176.300 0.112 0.000 1.014 138 M CA -0.660 54.687 55.300 0.078 0.000 0.956 138 M CB 1.512 34.158 32.600 0.076 0.000 1.551 138 M HN 0.217 nan 8.290 nan 0.000 0.427 139 Y N 1.450 121.856 120.300 0.177 0.000 2.384 139 Y HA -0.175 4.374 4.550 -0.002 0.000 0.289 139 Y C 1.547 177.520 175.900 0.120 0.000 1.152 139 Y CA 1.183 59.439 58.100 0.260 0.000 1.258 139 Y CB -0.771 37.826 38.460 0.228 0.000 0.979 139 Y HN 0.550 nan 8.280 nan 0.000 0.549 140 Q N 0.704 120.282 119.800 -0.371 0.000 2.297 140 Q HA -0.128 4.210 4.340 -0.003 0.000 0.208 140 Q C 2.109 178.123 176.000 0.022 0.000 0.981 140 Q CA 2.258 57.855 55.803 -0.344 0.000 0.876 140 Q CB -0.623 27.680 28.738 -0.724 0.000 0.921 140 Q HN 0.593 nan 8.270 nan 0.000 0.446 141 T N 0.303 114.976 114.554 0.198 0.000 2.720 141 T HA -0.213 4.136 4.350 -0.003 0.000 0.268 141 T C 1.622 176.492 174.700 0.285 0.000 1.037 141 T CA 1.575 63.863 62.100 0.313 0.000 1.144 141 T CB -0.148 68.957 68.868 0.394 0.000 0.864 141 T HN 0.324 nan 8.240 nan 0.000 0.444 142 K N 0.679 121.266 120.400 0.313 0.000 2.057 142 K HA 0.010 4.328 4.320 -0.003 0.000 0.206 142 K C 2.243 178.834 176.600 -0.015 0.000 1.050 142 K CA 0.942 57.341 56.287 0.187 0.000 0.935 142 K CB -0.268 32.148 32.500 -0.141 0.000 0.715 142 K HN 0.283 nan 8.250 nan 0.000 0.439 143 L N 0.013 121.176 121.223 -0.101 0.000 2.012 143 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 143 L C 2.295 179.001 176.870 -0.273 0.000 1.073 143 L CA 1.285 55.967 54.840 -0.263 0.000 0.748 143 L CB -0.458 41.331 42.059 -0.450 0.000 0.891 143 L HN 0.146 nan 8.230 nan 0.000 0.431 144 F N -1.639 118.297 119.950 -0.022 0.000 2.259 144 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 144 F C 2.424 178.241 175.800 0.028 0.000 1.088 144 F CA 0.744 58.729 58.000 -0.024 0.000 1.358 144 F CB -0.777 38.204 39.000 -0.032 0.000 1.040 144 F HN 0.036 nan 8.300 nan 0.000 0.505 145 Y N 1.018 121.309 120.300 -0.016 0.000 2.200 145 Y HA -0.113 4.435 4.550 -0.002 0.000 0.290 145 Y C 2.309 178.134 175.900 -0.125 0.000 1.137 145 Y CA 0.802 58.807 58.100 -0.158 0.000 1.163 145 Y CB -0.993 37.181 38.460 -0.476 0.000 0.988 145 Y HN -0.010 nan 8.280 nan 0.000 0.518 146 A N 0.236 123.007 122.820 -0.082 0.000 1.902 146 A HA -0.191 4.128 4.320 -0.003 0.000 0.217 146 A C 2.032 179.581 177.584 -0.058 0.000 1.181 146 A CA 1.935 53.878 52.037 -0.156 0.000 0.623 146 A CB -0.792 18.120 19.000 -0.147 0.000 0.818 146 A HN 0.485 nan 8.150 nan 0.000 0.443 147 D N 0.193 120.591 120.400 -0.002 0.000 2.117 147 D HA -0.082 4.556 4.640 -0.003 0.000 0.197 147 D C 2.250 178.593 176.300 0.072 0.000 0.987 147 D CA 1.590 55.611 54.000 0.035 0.000 0.829 147 D CB -0.524 40.325 40.800 0.082 0.000 0.961 147 D HN 0.432 nan 8.370 nan 0.000 0.460 148 A N 0.893 123.786 122.820 0.120 0.000 1.902 148 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 148 A C 2.447 180.134 177.584 0.171 0.000 1.181 148 A CA 0.927 53.056 52.037 0.154 0.000 0.623 148 A CB -0.823 18.297 19.000 0.200 0.000 0.818 148 A HN 0.188 nan 8.150 nan 0.000 0.443 149 L N -1.048 120.253 121.223 0.129 0.000 2.042 149 L HA -0.217 4.122 4.340 -0.003 0.000 0.210 149 L C 2.904 179.847 176.870 0.122 0.000 1.076 149 L CA 1.580 56.511 54.840 0.151 0.000 0.749 149 L CB -0.496 41.530 42.059 -0.055 0.000 0.893 149 L HN 0.363 nan 8.230 nan 0.000 0.432 150 R N -0.393 120.134 120.500 0.047 0.000 2.081 150 R HA -0.136 4.202 4.340 -0.003 0.000 0.235 150 R C 2.231 178.545 176.300 0.024 0.000 1.131 150 R CA 1.016 57.129 56.100 0.021 0.000 0.960 150 R CB -0.255 30.046 30.300 0.001 0.000 0.856 150 R HN 0.370 nan 8.270 nan 0.000 0.436 151 E N 0.729 120.957 120.200 0.046 0.000 2.077 151 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 151 E C 1.794 178.405 176.600 0.019 0.000 0.989 151 E CA 1.091 57.515 56.400 0.041 0.000 0.800 151 E CB 0.070 29.810 29.700 0.066 0.000 0.746 151 E HN 0.155 nan 8.360 nan 0.000 0.452 152 K N -0.843 119.579 120.400 0.036 0.000 2.296 152 K HA 0.019 4.337 4.320 -0.003 0.000 0.200 152 K C 1.342 177.777 176.600 -0.275 0.000 1.048 152 K CA 0.840 57.080 56.287 -0.079 0.000 0.966 152 K CB 0.332 32.858 32.500 0.043 0.000 0.754 152 K HN 0.297 nan 8.250 nan 0.000 0.466 153 G N 1.040 109.739 108.800 -0.168 0.000 2.144 153 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.218 153 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.218 153 G C -0.052 174.731 174.900 -0.194 0.000 0.988 153 G CA -0.408 44.581 45.100 -0.184 0.000 0.659 153 G HN 0.114 nan 8.290 nan 0.000 0.522 154 F N 1.004 120.944 119.950 -0.016 0.000 2.403 154 F HA 0.554 5.079 4.527 -0.003 0.000 0.320 154 F C -1.157 174.615 175.800 -0.046 0.000 1.176 154 F CA -2.076 55.909 58.000 -0.024 0.000 1.206 154 F CB 0.211 39.200 39.000 -0.019 0.000 1.235 154 F HN -0.131 nan 8.300 nan 0.000 0.565 155 P HA 0.232 nan 4.420 nan 0.000 0.272 155 P C -1.059 176.240 177.300 -0.002 0.000 1.223 155 P CA -0.289 62.846 63.100 0.058 0.000 0.784 155 P CB 0.501 32.229 31.700 0.047 0.000 0.923 156 A N 2.443 125.240 122.820 -0.038 0.000 2.313 156 A HA 0.326 4.645 4.320 -0.003 0.000 0.261 156 A C 0.082 177.592 177.584 -0.123 0.000 1.090 156 A CA -0.519 51.462 52.037 -0.094 0.000 0.807 156 A CB -0.327 18.629 19.000 -0.073 0.000 1.055 156 A HN 0.531 nan 8.150 nan 0.000 0.492 157 L N 1.296 122.410 121.223 -0.182 0.000 2.483 157 L HA 0.134 4.472 4.340 -0.003 0.000 0.276 157 L C -1.450 175.381 176.870 -0.064 0.000 1.213 157 L CA -1.190 53.561 54.840 -0.148 0.000 0.843 157 L CB -0.354 41.608 42.059 -0.160 0.000 1.107 157 L HN 0.582 nan 8.230 nan 0.000 0.487 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 158 P CB 0.000 31.709 31.700 0.015 0.000 0.726