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 1wxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYSIEVRTHS ALHVVKGAVV KVLGSEAKWT YSTYVKGNKG VLIVKFDRKP DATA SEQUENCE SDEEIREIER LANEKVKENA PIKIYELPRE EAEKMFGEDM YDLFPVPEDV DATA SEQUENCE RILKVVVIED WNVNACNKEH TKTTGEIGPI KIRKVRFRKS KGLLEIHFEL DATA SEQUENCE LE 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 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 Y N 1.455 121.757 120.300 0.004 0.000 2.480 2 Y HA 0.707 5.263 4.550 0.011 0.000 0.323 2 Y C 1.545 177.447 175.900 0.003 0.000 1.267 2 Y CA -0.007 58.096 58.100 0.004 0.000 1.336 2 Y CB 1.081 39.547 38.460 0.010 0.000 1.361 2 Y HN 0.495 nan 8.280 nan 0.000 0.518 3 S N 0.305 116.095 115.700 0.150 0.000 2.580 3 S HA -0.026 4.450 4.470 0.010 0.000 0.266 3 S C 0.922 175.574 174.600 0.088 0.000 1.354 3 S CA -0.507 57.741 58.200 0.080 0.000 1.008 3 S CB 0.497 63.726 63.200 0.049 0.000 0.898 3 S HN 0.672 nan 8.310 nan 0.000 0.555 4 I N 1.092 121.695 120.570 0.054 0.000 2.286 4 I HA -0.102 4.074 4.170 0.010 0.000 0.248 4 I C 2.301 178.444 176.117 0.043 0.000 1.115 4 I CA 1.591 62.921 61.300 0.049 0.000 1.392 4 I CB -0.760 37.259 38.000 0.030 0.000 1.065 4 I HN 0.863 nan 8.210 nan 0.000 0.418 5 E N -0.480 119.734 120.200 0.023 0.000 2.204 5 E HA -0.145 4.210 4.350 0.010 0.000 0.194 5 E C 2.286 178.907 176.600 0.036 0.000 0.989 5 E CA 1.213 57.617 56.400 0.007 0.000 0.824 5 E CB -0.054 29.627 29.700 -0.032 0.000 0.756 5 E HN 0.395 nan 8.360 nan 0.000 0.477 6 V N 1.095 121.036 119.914 0.046 0.000 2.453 6 V HA -0.222 3.903 4.120 0.010 0.000 0.247 6 V C 2.187 178.304 176.094 0.038 0.000 1.048 6 V CA 1.606 63.930 62.300 0.041 0.000 1.049 6 V CB -0.345 31.527 31.823 0.082 0.000 0.672 6 V HN 0.172 nan 8.190 nan 0.000 0.457 7 R N -0.339 120.191 120.500 0.050 0.000 2.075 7 R HA -0.113 4.232 4.340 0.010 0.000 0.232 7 R C 2.378 178.724 176.300 0.076 0.000 1.126 7 R CA 1.870 57.990 56.100 0.034 0.000 0.963 7 R CB -0.657 29.678 30.300 0.057 0.000 0.858 7 R HN 0.468 nan 8.270 nan 0.000 0.435 8 T N -0.346 114.271 114.554 0.104 0.000 2.821 8 T HA -0.167 4.189 4.350 0.010 0.000 0.267 8 T C 1.555 176.369 174.700 0.190 0.000 1.046 8 T CA 1.609 63.808 62.100 0.164 0.000 1.139 8 T CB -0.326 68.595 68.868 0.089 0.000 0.871 8 T HN 0.390 nan 8.240 nan 0.000 0.454 9 H N 1.218 120.323 119.070 0.058 0.000 2.387 9 H HA 0.047 4.610 4.556 0.012 0.000 0.299 9 H C 2.267 177.703 175.328 0.180 0.000 1.090 9 H CA 1.563 57.650 56.048 0.065 0.000 1.332 9 H CB -0.281 29.449 29.762 -0.053 0.000 1.386 9 H HN 0.169 nan 8.280 nan 0.000 0.516 10 S N -0.149 115.582 115.700 0.050 0.000 2.402 10 S HA -0.071 4.405 4.470 0.010 0.000 0.229 10 S C 2.363 177.008 174.600 0.074 0.000 1.021 10 S CA 0.685 58.945 58.200 0.101 0.000 0.974 10 S CB -0.420 62.801 63.200 0.034 0.000 0.800 10 S HN 0.666 nan 8.310 nan 0.000 0.484 11 A N 1.510 124.359 122.820 0.049 0.000 1.972 11 A HA -0.011 4.315 4.320 0.010 0.000 0.219 11 A C 2.036 179.549 177.584 -0.118 0.000 1.169 11 A CA 1.008 53.029 52.037 -0.027 0.000 0.635 11 A CB -0.692 18.334 19.000 0.042 0.000 0.810 11 A HN 0.461 nan 8.150 nan 0.000 0.446 12 L N -1.267 119.948 121.223 -0.014 0.000 2.042 12 L HA -0.226 4.120 4.340 0.010 0.000 0.210 12 L C 2.614 179.386 176.870 -0.162 0.000 1.076 12 L CA 1.434 56.230 54.840 -0.073 0.000 0.749 12 L CB -0.734 41.268 42.059 -0.096 0.000 0.893 12 L HN 0.507 nan 8.230 nan 0.000 0.432 13 H N -1.177 117.844 119.070 -0.081 0.000 2.389 13 H HA -0.085 4.475 4.556 0.007 0.000 0.299 13 H C 2.388 177.758 175.328 0.070 0.000 1.081 13 H CA 1.558 57.592 56.048 -0.023 0.000 1.345 13 H CB 0.133 29.876 29.762 -0.032 0.000 1.393 13 H HN 0.188 nan 8.280 nan 0.000 0.520 14 V N 0.607 120.623 119.914 0.170 0.000 2.379 14 V HA -0.170 3.956 4.120 0.010 0.000 0.245 14 V C 2.732 178.982 176.094 0.260 0.000 1.044 14 V CA 0.970 63.428 62.300 0.264 0.000 1.036 14 V CB -0.425 31.415 31.823 0.028 0.000 0.664 14 V HN 0.157 nan 8.190 nan 0.000 0.453 15 V N 0.246 120.132 119.914 -0.048 0.000 2.343 15 V HA -0.260 3.866 4.120 0.010 0.000 0.247 15 V C 2.492 178.518 176.094 -0.113 0.000 1.051 15 V CA 2.250 64.456 62.300 -0.157 0.000 1.036 15 V CB -0.682 30.869 31.823 -0.453 0.000 0.654 15 V HN 0.528 nan 8.190 nan 0.000 0.451 16 K N 1.351 121.684 120.400 -0.111 0.000 2.063 16 K HA -0.113 4.213 4.320 0.010 0.000 0.208 16 K C 2.050 178.495 176.600 -0.258 0.000 1.048 16 K CA 1.909 58.105 56.287 -0.151 0.000 0.928 16 K CB -1.160 31.258 32.500 -0.136 0.000 0.713 16 K HN 0.385 nan 8.250 nan 0.000 0.442 17 G N -0.222 108.391 108.800 -0.311 0.000 2.422 17 G HA2 -0.231 3.735 3.960 0.010 0.000 0.218 17 G HA3 -0.231 3.735 3.960 0.010 0.000 0.218 17 G C 1.616 175.847 174.900 -1.115 0.000 1.146 17 G CA 1.015 45.550 45.100 -0.942 0.000 0.769 17 G HN 0.460 nan 8.290 nan 0.000 0.547 18 A N 0.064 122.568 122.820 -0.527 0.000 1.930 18 A HA 0.150 4.476 4.320 0.010 0.000 0.217 18 A C 2.582 179.988 177.584 -0.295 0.000 1.175 18 A CA 1.580 53.432 52.037 -0.308 0.000 0.627 18 A CB -0.542 18.494 19.000 0.060 0.000 0.815 18 A HN 0.230 nan 8.150 nan 0.000 0.443 19 V N -0.277 119.479 119.914 -0.262 0.000 2.332 19 V HA -0.238 3.888 4.120 0.010 0.000 0.248 19 V C 2.563 178.479 176.094 -0.296 0.000 1.055 19 V CA 2.106 64.254 62.300 -0.253 0.000 1.038 19 V CB -0.642 31.045 31.823 -0.226 0.000 0.651 19 V HN 0.380 nan 8.190 nan 0.000 0.450 20 V N -0.619 119.094 119.914 -0.335 0.000 2.453 20 V HA -0.160 3.966 4.120 0.010 0.000 0.247 20 V C 2.567 178.484 176.094 -0.295 0.000 1.048 20 V CA 1.456 63.570 62.300 -0.310 0.000 1.049 20 V CB -0.639 30.987 31.823 -0.330 0.000 0.672 20 V HN 0.450 nan 8.190 nan 0.000 0.457 21 K N 0.148 120.320 120.400 -0.379 0.000 2.026 21 K HA -0.094 4.232 4.320 0.010 0.000 0.208 21 K C 2.112 178.602 176.600 -0.183 0.000 1.048 21 K CA 1.251 57.360 56.287 -0.296 0.000 0.929 21 K CB -0.759 31.522 32.500 -0.364 0.000 0.713 21 K HN 0.407 nan 8.250 nan 0.000 0.439 22 V N 1.437 121.243 119.914 -0.179 0.000 2.323 22 V HA -0.137 3.989 4.120 0.010 0.000 0.244 22 V C 2.272 178.298 176.094 -0.114 0.000 1.041 22 V CA 1.360 63.586 62.300 -0.122 0.000 1.025 22 V CB -0.314 31.442 31.823 -0.112 0.000 0.656 22 V HN 0.166 nan 8.190 nan 0.000 0.451 23 L N -0.411 120.710 121.223 -0.171 0.000 2.529 23 L HA 0.446 4.792 4.340 0.010 0.000 0.223 23 L C 1.182 178.020 176.870 -0.053 0.000 1.113 23 L CA 0.630 55.378 54.840 -0.152 0.000 0.861 23 L CB -0.583 41.198 42.059 -0.463 0.000 1.012 23 L HN 0.546 nan 8.230 nan 0.000 0.461 24 G N 0.413 109.157 108.800 -0.093 0.000 2.796 24 G HA2 -0.298 3.668 3.960 0.010 0.000 0.571 24 G HA3 -0.298 3.668 3.960 0.010 0.000 0.571 24 G C 0.696 175.561 174.900 -0.059 0.000 1.370 24 G CA -0.064 45.001 45.100 -0.058 0.000 0.856 24 G HN 0.248 nan 8.290 nan 0.000 0.538 25 S N -0.888 114.782 115.700 -0.050 0.000 2.440 25 S HA -0.108 4.368 4.470 0.010 0.000 0.238 25 S C 1.635 176.233 174.600 -0.004 0.000 1.010 25 S CA 1.998 60.157 58.200 -0.068 0.000 0.972 25 S CB -0.088 63.079 63.200 -0.055 0.000 0.774 25 S HN 0.661 nan 8.310 nan 0.000 0.501 26 E N 1.648 121.907 120.200 0.098 0.000 2.333 26 E HA 0.094 4.450 4.350 0.010 0.000 0.198 26 E C 1.468 178.267 176.600 0.332 0.000 1.007 26 E CA 0.924 57.451 56.400 0.212 0.000 0.845 26 E CB -0.328 29.512 29.700 0.234 0.000 0.766 26 E HN 0.768 nan 8.360 nan 0.000 0.507 27 A N 0.812 123.735 122.820 0.170 0.000 2.535 27 A HA 0.059 4.385 4.320 0.010 0.000 0.273 27 A C 1.571 179.116 177.584 -0.064 0.000 1.267 27 A CA -0.182 51.885 52.037 0.050 0.000 0.940 27 A CB -0.104 18.669 19.000 -0.377 0.000 1.101 27 A HN 0.145 nan 8.150 nan 0.000 0.521 28 K N -1.178 119.131 120.400 -0.150 0.000 2.439 28 K HA -0.056 4.269 4.320 0.010 0.000 0.197 28 K C -0.444 175.925 176.600 -0.384 0.000 1.041 28 K CA 0.106 56.188 56.287 -0.343 0.000 0.970 28 K CB -0.143 32.047 32.500 -0.517 0.000 0.773 28 K HN 0.521 nan 8.250 nan 0.000 0.479 29 W N 2.356 123.689 121.300 0.056 0.000 2.316 29 W HA 0.241 4.909 4.660 0.012 0.000 0.308 29 W C -0.459 176.121 176.519 0.102 0.000 1.106 29 W CA -0.922 56.469 57.345 0.077 0.000 1.262 29 W CB 1.351 30.864 29.460 0.088 0.000 1.233 29 W HN -0.212 nan 8.180 nan 0.000 0.447 30 T N 3.467 118.225 114.554 0.340 0.000 2.832 30 T HA -0.037 4.319 4.350 0.010 0.000 0.296 30 T C 0.338 175.244 174.700 0.343 0.000 0.968 30 T CA 0.038 62.299 62.100 0.268 0.000 1.107 30 T CB 0.782 69.755 68.868 0.174 0.000 0.916 30 T HN 0.466 nan 8.240 nan 0.000 0.517 31 Y N 3.126 123.559 120.300 0.222 0.000 2.301 31 Y HA 0.221 4.776 4.550 0.008 0.000 0.295 31 Y C 1.093 177.198 175.900 0.340 0.000 1.126 31 Y CA 0.808 59.069 58.100 0.268 0.000 1.154 31 Y CB 0.539 39.132 38.460 0.221 0.000 1.075 31 Y HN 0.745 nan 8.280 nan 0.000 0.534 32 S N -1.006 114.862 115.700 0.280 0.000 2.615 32 S HA 0.603 5.079 4.470 0.010 0.000 0.268 32 S C -0.782 173.911 174.600 0.155 0.000 1.146 32 S CA -0.260 58.023 58.200 0.137 0.000 0.818 32 S CB 1.700 64.942 63.200 0.070 0.000 1.111 32 S HN 0.445 nan 8.310 nan 0.000 0.465 33 T N -1.376 113.254 114.554 0.125 0.000 2.868 33 T HA 0.749 5.104 4.350 0.010 0.000 0.306 33 T C -1.614 173.198 174.700 0.186 0.000 1.224 33 T CA -0.708 61.474 62.100 0.138 0.000 1.012 33 T CB 1.554 70.495 68.868 0.121 0.000 1.221 33 T HN 1.449 nan 8.240 nan 0.000 0.499 34 Y N 0.483 120.790 120.300 0.012 0.000 2.482 34 Y HA 0.624 5.179 4.550 0.009 0.000 0.334 34 Y C -2.090 173.794 175.900 -0.027 0.000 1.091 34 Y CA -0.832 57.264 58.100 -0.006 0.000 1.027 34 Y CB 1.855 40.304 38.460 -0.019 0.000 1.306 34 Y HN 0.802 nan 8.280 nan 0.000 0.446 35 V N 5.133 124.543 119.914 -0.840 0.000 2.789 35 V HA 0.608 4.734 4.120 0.010 0.000 0.311 35 V C -1.304 174.318 176.094 -0.785 0.000 1.073 35 V CA -0.869 61.076 62.300 -0.593 0.000 0.921 35 V CB 1.995 33.670 31.823 -0.246 0.000 1.009 35 V HN 0.577 nan 8.190 nan 0.000 0.426 36 K N 2.865 123.013 120.400 -0.420 0.000 2.695 36 K HA 0.670 4.996 4.320 0.010 0.000 0.255 36 K C 0.105 176.642 176.600 -0.106 0.000 1.016 36 K CA 0.650 56.800 56.287 -0.227 0.000 0.928 36 K CB 1.106 33.570 32.500 -0.060 0.000 1.235 36 K HN 1.257 nan 8.250 nan 0.000 0.467 37 G N 3.902 112.656 108.800 -0.076 0.000 2.556 37 G HA2 -0.387 3.579 3.960 0.010 0.000 0.283 37 G HA3 -0.387 3.579 3.960 0.010 0.000 0.283 37 G C 0.245 175.125 174.900 -0.034 0.000 1.177 37 G CA 0.396 45.474 45.100 -0.037 0.000 0.978 37 G HN 0.888 nan 8.290 nan 0.000 0.554 38 N N 1.414 120.104 118.700 -0.017 0.000 2.370 38 N HA 0.092 4.838 4.740 0.010 0.000 0.198 38 N C 0.298 175.786 175.510 -0.037 0.000 1.156 38 N CA 0.742 53.792 53.050 -0.001 0.000 0.839 38 N CB 0.208 38.708 38.487 0.022 0.000 0.989 38 N HN 0.734 nan 8.380 nan 0.000 0.468 39 K N -0.106 120.238 120.400 -0.094 0.000 2.221 39 K HA 0.655 4.981 4.320 0.010 0.000 0.258 39 K C -0.266 176.128 176.600 -0.342 0.000 0.944 39 K CA -0.840 55.336 56.287 -0.186 0.000 0.823 39 K CB 2.115 34.562 32.500 -0.088 0.000 1.113 39 K HN 0.156 nan 8.250 nan 0.000 0.431 40 G N 0.301 108.654 108.800 -0.745 0.000 2.642 40 G HA2 0.600 4.566 3.960 0.010 0.000 0.293 40 G HA3 0.600 4.566 3.960 0.010 0.000 0.293 40 G C -1.783 172.631 174.900 -0.810 0.000 1.341 40 G CA -0.541 44.050 45.100 -0.848 0.000 0.916 40 G HN 0.373 nan 8.290 nan 0.000 0.474 41 V N 0.927 120.648 119.914 -0.321 0.000 2.733 41 V HA 0.738 4.863 4.120 0.010 0.000 0.306 41 V C -1.614 174.490 176.094 0.016 0.000 1.084 41 V CA -0.837 61.338 62.300 -0.208 0.000 0.905 41 V CB 1.660 33.314 31.823 -0.281 0.000 1.010 41 V HN 0.875 nan 8.190 nan 0.000 0.424 42 L N 7.929 129.205 121.223 0.089 0.000 2.333 42 L HA 0.728 5.073 4.340 0.010 0.000 0.280 42 L C -0.939 175.981 176.870 0.083 0.000 1.004 42 L CA 0.029 54.943 54.840 0.123 0.000 0.820 42 L CB 1.490 43.638 42.059 0.149 0.000 1.247 42 L HN 0.630 nan 8.230 nan 0.000 0.416 43 I N 6.495 127.142 120.570 0.130 0.000 2.389 43 I HA 0.524 4.700 4.170 0.010 0.000 0.288 43 I C -0.472 175.780 176.117 0.225 0.000 0.999 43 I CA -0.909 60.493 61.300 0.171 0.000 1.129 43 I CB 1.818 39.957 38.000 0.231 0.000 1.288 43 I HN 0.519 nan 8.210 nan 0.000 0.444 44 V N 2.800 122.828 119.914 0.189 0.000 2.960 44 V HA 0.547 4.673 4.120 0.010 0.000 0.315 44 V C -0.302 175.941 176.094 0.250 0.000 1.087 44 V CA -1.053 61.376 62.300 0.215 0.000 0.982 44 V CB 1.911 33.804 31.823 0.116 0.000 1.039 44 V HN 0.777 nan 8.190 nan 0.000 0.437 45 K N 1.822 122.400 120.400 0.296 0.000 2.322 45 K HA 0.474 4.800 4.320 0.010 0.000 0.283 45 K C -1.674 175.167 176.600 0.402 0.000 1.042 45 K CA -0.130 56.330 56.287 0.288 0.000 0.958 45 K CB 0.558 33.227 32.500 0.282 0.000 0.984 45 K HN 0.715 nan 8.250 nan 0.000 0.473 46 F N 2.213 122.262 119.950 0.164 0.000 2.741 46 F HA 0.154 4.690 4.527 0.016 0.000 0.313 46 F C -0.857 175.048 175.800 0.175 0.000 1.153 46 F CA -1.060 57.013 58.000 0.122 0.000 0.931 46 F CB 1.544 40.582 39.000 0.063 0.000 1.335 46 F HN 0.697 nan 8.300 nan 0.000 0.460 47 D N 0.395 120.381 120.400 -0.689 0.000 2.469 47 D HA 0.201 4.847 4.640 0.010 0.000 0.215 47 D C -0.185 175.717 176.300 -0.663 0.000 1.154 47 D CA 0.056 53.816 54.000 -0.400 0.000 0.832 47 D CB 0.262 40.854 40.800 -0.348 0.000 1.008 47 D HN 0.636 nan 8.370 nan 0.000 0.506 48 R N -2.012 117.721 120.500 -1.278 0.000 2.728 48 R HA 0.500 4.846 4.340 0.010 0.000 0.274 48 R C -1.479 174.136 176.300 -1.142 0.000 1.030 48 R CA -1.154 54.192 56.100 -1.256 0.000 0.876 48 R CB 0.671 30.633 30.300 -0.563 0.000 1.259 48 R HN -0.178 nan 8.270 nan 0.000 0.468 49 K N 1.980 121.971 120.400 -0.681 0.000 2.284 49 K HA 0.332 4.658 4.320 0.010 0.000 0.287 49 K C -2.308 174.264 176.600 -0.047 0.000 1.081 49 K CA -1.767 54.407 56.287 -0.189 0.000 0.910 49 K CB 0.800 33.327 32.500 0.045 0.000 1.088 49 K HN 0.362 nan 8.250 nan 0.000 0.478 50 P HA -0.015 nan 4.420 nan 0.000 0.268 50 P C -0.861 176.454 177.300 0.025 0.000 1.208 50 P CA -0.170 62.953 63.100 0.038 0.000 0.777 50 P CB 0.657 32.361 31.700 0.005 0.000 0.875 51 S N 0.504 116.216 115.700 0.019 0.000 2.603 51 S HA 0.095 4.571 4.470 0.010 0.000 0.268 51 S C 0.621 175.232 174.600 0.018 0.000 1.317 51 S CA -0.242 57.968 58.200 0.017 0.000 1.012 51 S CB 0.460 63.667 63.200 0.013 0.000 0.926 51 S HN 0.304 nan 8.310 nan 0.000 0.539 52 D N 0.736 121.148 120.400 0.021 0.000 2.158 52 D HA -0.133 4.512 4.640 0.010 0.000 0.197 52 D C 1.745 178.055 176.300 0.016 0.000 0.995 52 D CA 1.776 55.789 54.000 0.022 0.000 0.846 52 D CB -0.170 40.643 40.800 0.022 0.000 0.941 52 D HN 0.866 nan 8.370 nan 0.000 0.456 53 E N 0.607 120.814 120.200 0.013 0.000 2.077 53 E HA -0.227 4.129 4.350 0.010 0.000 0.193 53 E C 1.680 178.283 176.600 0.005 0.000 0.989 53 E CA 1.025 57.430 56.400 0.009 0.000 0.800 53 E CB 0.085 29.790 29.700 0.008 0.000 0.746 53 E HN 0.337 nan 8.360 nan 0.000 0.452 54 E N 0.317 120.517 120.200 0.001 0.000 2.072 54 E HA -0.172 4.184 4.350 0.010 0.000 0.191 54 E C 2.236 178.827 176.600 -0.014 0.000 0.985 54 E CA 1.195 57.589 56.400 -0.011 0.000 0.801 54 E CB -0.087 29.604 29.700 -0.015 0.000 0.750 54 E HN 0.396 nan 8.360 nan 0.000 0.452 55 I N 0.731 121.300 120.570 -0.002 0.000 2.179 55 I HA -0.280 3.896 4.170 0.010 0.000 0.242 55 I C 2.721 178.845 176.117 0.011 0.000 1.088 55 I CA 1.063 62.367 61.300 0.006 0.000 1.357 55 I CB -0.271 37.744 38.000 0.025 0.000 1.051 55 I HN 0.029 nan 8.210 nan 0.000 0.409 56 R N 0.679 121.187 120.500 0.014 0.000 2.096 56 R HA -0.227 4.118 4.340 0.010 0.000 0.235 56 R C 2.213 178.521 176.300 0.013 0.000 1.127 56 R CA 1.584 57.694 56.100 0.016 0.000 0.968 56 R CB -0.033 30.277 30.300 0.016 0.000 0.861 56 R HN 0.197 nan 8.270 nan 0.000 0.440 57 E N 0.588 120.792 120.200 0.006 0.000 2.107 57 E HA -0.093 4.263 4.350 0.010 0.000 0.191 57 E C 1.750 178.354 176.600 0.008 0.000 0.982 57 E CA 1.062 57.466 56.400 0.007 0.000 0.809 57 E CB -0.095 29.604 29.700 -0.002 0.000 0.756 57 E HN 0.364 nan 8.360 nan 0.000 0.459 58 I N 0.567 121.132 120.570 -0.008 0.000 2.226 58 I HA -0.245 3.931 4.170 0.010 0.000 0.245 58 I C 2.523 178.645 176.117 0.009 0.000 1.100 58 I CA 1.568 62.858 61.300 -0.017 0.000 1.374 58 I CB -0.287 37.687 38.000 -0.044 0.000 1.057 58 I HN 0.257 nan 8.210 nan 0.000 0.413 59 E N 1.250 121.456 120.200 0.011 0.000 2.047 59 E HA -0.270 4.086 4.350 0.010 0.000 0.191 59 E C 2.413 179.026 176.600 0.021 0.000 0.987 59 E CA 1.048 57.457 56.400 0.015 0.000 0.799 59 E CB -0.018 29.697 29.700 0.025 0.000 0.752 59 E HN 0.278 nan 8.360 nan 0.000 0.449 60 R N 0.337 120.853 120.500 0.025 0.000 2.083 60 R HA -0.138 4.207 4.340 0.010 0.000 0.237 60 R C 2.548 178.873 176.300 0.041 0.000 1.137 60 R CA 1.481 57.596 56.100 0.026 0.000 0.951 60 R CB -0.267 30.048 30.300 0.024 0.000 0.851 60 R HN 0.262 nan 8.270 nan 0.000 0.434 61 L N 0.121 121.392 121.223 0.080 0.000 2.083 61 L HA -0.135 4.211 4.340 0.010 0.000 0.209 61 L C 2.732 179.709 176.870 0.178 0.000 1.083 61 L CA 1.225 56.166 54.840 0.168 0.000 0.752 61 L CB -0.614 41.601 42.059 0.260 0.000 0.899 61 L HN 0.337 nan 8.230 nan 0.000 0.433 62 A N 0.297 123.204 122.820 0.145 0.000 1.883 62 A HA -0.219 4.107 4.320 0.010 0.000 0.217 62 A C 2.082 179.648 177.584 -0.031 0.000 1.186 62 A CA 1.894 53.986 52.037 0.091 0.000 0.624 62 A CB -0.581 18.425 19.000 0.010 0.000 0.822 62 A HN 0.450 nan 8.150 nan 0.000 0.444 63 N N -0.627 118.058 118.700 -0.025 0.000 2.244 63 N HA -0.140 4.606 4.740 0.010 0.000 0.183 63 N C 1.762 177.229 175.510 -0.073 0.000 1.016 63 N CA 1.278 54.301 53.050 -0.046 0.000 0.866 63 N CB -0.227 38.248 38.487 -0.020 0.000 0.980 63 N HN 0.753 nan 8.380 nan 0.000 0.430 64 E N 1.169 121.327 120.200 -0.069 0.000 2.072 64 E HA -0.199 4.157 4.350 0.010 0.000 0.191 64 E C 1.743 178.227 176.600 -0.193 0.000 0.985 64 E CA 1.029 57.372 56.400 -0.096 0.000 0.801 64 E CB 0.144 29.809 29.700 -0.058 0.000 0.750 64 E HN -0.002 nan 8.360 nan 0.000 0.452 65 K N 0.364 120.573 120.400 -0.317 0.000 2.097 65 K HA -0.093 4.232 4.320 0.010 0.000 0.206 65 K C 1.862 178.260 176.600 -0.337 0.000 1.049 65 K CA 1.181 57.150 56.287 -0.530 0.000 0.933 65 K CB -0.441 31.464 32.500 -0.993 0.000 0.717 65 K HN 0.035 nan 8.250 nan 0.000 0.442 66 V N 1.231 121.009 119.914 -0.226 0.000 2.295 66 V HA -0.235 3.890 4.120 0.010 0.000 0.246 66 V C 2.044 178.064 176.094 -0.123 0.000 1.049 66 V CA 2.091 64.299 62.300 -0.153 0.000 1.024 66 V CB -0.413 31.350 31.823 -0.100 0.000 0.648 66 V HN 0.352 nan 8.190 nan 0.000 0.447 67 K N -0.132 120.203 120.400 -0.110 0.000 2.209 67 K HA -0.218 4.108 4.320 0.010 0.000 0.204 67 K C 2.144 178.690 176.600 -0.091 0.000 1.048 67 K CA 1.457 57.694 56.287 -0.083 0.000 0.940 67 K CB -0.156 32.304 32.500 -0.067 0.000 0.729 67 K HN 0.529 nan 8.250 nan 0.000 0.451 68 E N 1.348 121.471 120.200 -0.128 0.000 2.268 68 E HA -0.208 4.148 4.350 0.010 0.000 0.195 68 E C -0.042 176.492 176.600 -0.111 0.000 0.995 68 E CA 0.278 56.603 56.400 -0.125 0.000 0.836 68 E CB 0.024 29.619 29.700 -0.174 0.000 0.763 68 E HN 0.149 nan 8.360 nan 0.000 0.491 69 N N -0.273 118.355 118.700 -0.119 0.000 2.714 69 N HA -0.220 4.526 4.740 0.010 0.000 0.253 69 N C -1.095 174.354 175.510 -0.101 0.000 1.024 69 N CA 0.624 53.615 53.050 -0.097 0.000 0.726 69 N CB -1.241 37.207 38.487 -0.064 0.000 0.908 69 N HN 0.338 nan 8.380 nan 0.000 0.542 70 A N 0.688 123.426 122.820 -0.136 0.000 2.351 70 A HA 0.540 4.866 4.320 0.010 0.000 0.257 70 A C -1.955 175.564 177.584 -0.107 0.000 1.087 70 A CA -0.732 51.231 52.037 -0.123 0.000 0.798 70 A CB 0.352 19.253 19.000 -0.164 0.000 1.033 70 A HN 0.389 nan 8.150 nan 0.000 0.488 71 P HA 0.284 nan 4.420 nan 0.000 0.278 71 P C -0.881 176.359 177.300 -0.100 0.000 1.238 71 P CA 0.109 63.160 63.100 -0.081 0.000 0.794 71 P CB 0.730 32.393 31.700 -0.061 0.000 0.955 72 I N 3.048 123.544 120.570 -0.123 0.000 2.337 72 I HA 0.216 4.392 4.170 0.010 0.000 0.285 72 I C 0.830 176.838 176.117 -0.182 0.000 1.041 72 I CA -0.535 60.667 61.300 -0.164 0.000 1.199 72 I CB 0.487 38.367 38.000 -0.198 0.000 1.370 72 I HN 0.101 nan 8.210 nan 0.000 0.470 73 K N 6.437 126.737 120.400 -0.166 0.000 2.174 73 K HA 0.539 4.865 4.320 0.010 0.000 0.275 73 K C -0.652 175.769 176.600 -0.299 0.000 1.015 73 K CA -0.592 55.553 56.287 -0.237 0.000 0.933 73 K CB 1.717 34.108 32.500 -0.182 0.000 1.025 73 K HN 0.381 nan 8.250 nan 0.000 0.463 74 I N 3.513 123.848 120.570 -0.391 0.000 2.418 74 I HA 0.242 4.418 4.170 0.010 0.000 0.287 74 I C -0.860 175.035 176.117 -0.371 0.000 1.008 74 I CA -0.781 60.347 61.300 -0.285 0.000 1.104 74 I CB 0.803 38.697 38.000 -0.177 0.000 1.264 74 I HN 0.517 nan 8.210 nan 0.000 0.438 75 Y N 3.538 123.816 120.300 -0.036 0.000 2.341 75 Y HA 0.380 4.935 4.550 0.008 0.000 0.338 75 Y C 0.514 176.432 175.900 0.029 0.000 0.965 75 Y CA -0.677 57.435 58.100 0.021 0.000 1.108 75 Y CB 1.718 40.228 38.460 0.085 0.000 1.180 75 Y HN 0.510 nan 8.280 nan 0.000 0.458 76 E N 4.806 125.104 120.200 0.164 0.000 2.146 76 E HA 0.663 5.018 4.350 0.010 0.000 0.282 76 E C -1.635 175.048 176.600 0.139 0.000 0.989 76 E CA -0.276 56.196 56.400 0.120 0.000 0.799 76 E CB 0.621 30.367 29.700 0.075 0.000 1.088 76 E HN 0.663 nan 8.360 nan 0.000 0.397 77 L N 4.578 125.880 121.223 0.132 0.000 2.479 77 L HA 0.516 4.862 4.340 0.010 0.000 0.255 77 L C -2.426 174.503 176.870 0.097 0.000 1.026 77 L CA -2.607 52.304 54.840 0.118 0.000 0.842 77 L CB 2.281 44.426 42.059 0.143 0.000 1.444 77 L HN 0.496 nan 8.230 nan 0.000 0.409 78 P HA 0.112 nan 4.420 nan 0.000 0.268 78 P C 0.037 177.389 177.300 0.086 0.000 1.205 78 P CA -0.201 62.941 63.100 0.071 0.000 0.771 78 P CB 0.748 32.481 31.700 0.054 0.000 0.858 79 R N 3.757 124.315 120.500 0.096 0.000 2.091 79 R HA -0.195 4.151 4.340 0.010 0.000 0.238 79 R C 1.756 178.127 176.300 0.118 0.000 1.136 79 R CA 1.794 57.969 56.100 0.126 0.000 0.959 79 R CB -0.240 30.146 30.300 0.144 0.000 0.856 79 R HN 0.565 nan 8.270 nan 0.000 0.437 80 E N 0.114 120.368 120.200 0.090 0.000 2.204 80 E HA -0.226 4.130 4.350 0.010 0.000 0.194 80 E C 1.577 178.207 176.600 0.050 0.000 0.989 80 E CA 1.286 57.730 56.400 0.074 0.000 0.824 80 E CB -0.181 29.552 29.700 0.055 0.000 0.756 80 E HN 0.343 nan 8.360 nan 0.000 0.477 81 E N 1.661 121.887 120.200 0.042 0.000 2.072 81 E HA -0.014 4.342 4.350 0.010 0.000 0.190 81 E C 2.045 178.646 176.600 0.002 0.000 0.982 81 E CA 1.642 58.048 56.400 0.011 0.000 0.803 81 E CB -0.375 29.333 29.700 0.013 0.000 0.755 81 E HN 0.303 nan 8.360 nan 0.000 0.453 82 A N 0.807 123.668 122.820 0.068 0.000 1.933 82 A HA -0.219 4.106 4.320 0.010 0.000 0.218 82 A C 2.016 179.668 177.584 0.113 0.000 1.175 82 A CA 1.778 53.908 52.037 0.156 0.000 0.628 82 A CB -0.591 18.524 19.000 0.192 0.000 0.814 82 A HN 0.368 nan 8.150 nan 0.000 0.444 83 E N -0.246 119.995 120.200 0.068 0.000 2.106 83 E HA -0.165 4.190 4.350 0.010 0.000 0.192 83 E C 1.978 178.584 176.600 0.010 0.000 0.984 83 E CA 1.202 57.635 56.400 0.054 0.000 0.806 83 E CB -0.136 29.630 29.700 0.110 0.000 0.750 83 E HN 0.571 nan 8.360 nan 0.000 0.458 84 K N 0.102 120.488 120.400 -0.023 0.000 2.155 84 K HA -0.029 4.297 4.320 0.010 0.000 0.203 84 K C 2.072 178.582 176.600 -0.150 0.000 1.052 84 K CA 0.996 57.246 56.287 -0.062 0.000 0.948 84 K CB 0.041 32.507 32.500 -0.056 0.000 0.728 84 K HN 0.142 nan 8.250 nan 0.000 0.448 85 M N -1.055 118.384 119.600 -0.267 0.000 2.248 85 M HA 0.001 4.486 4.480 0.010 0.000 0.265 85 M C 1.156 177.030 176.300 -0.711 0.000 1.079 85 M CA 1.574 56.525 55.300 -0.581 0.000 1.150 85 M CB 0.147 32.191 32.600 -0.926 0.000 1.366 85 M HN 0.045 nan 8.290 nan 0.000 0.433 86 F N -0.337 119.553 119.950 -0.100 0.000 2.727 86 F HA 0.427 4.960 4.527 0.010 0.000 0.302 86 F C 1.487 177.232 175.800 -0.091 0.000 1.107 86 F CA 0.181 58.116 58.000 -0.108 0.000 1.277 86 F CB 0.000 38.917 39.000 -0.138 0.000 1.079 86 F HN 0.255 nan 8.300 nan 0.000 0.594 87 G N 1.764 110.606 108.800 0.069 0.000 2.750 87 G HA2 -0.322 3.644 3.960 0.010 0.000 0.228 87 G HA3 -0.322 3.644 3.960 0.010 0.000 0.228 87 G C 0.798 175.742 174.900 0.074 0.000 1.367 87 G CA 0.128 45.267 45.100 0.064 0.000 0.871 87 G HN 0.492 nan 8.290 nan 0.000 0.560 88 E N -0.683 119.614 120.200 0.161 0.000 2.204 88 E HA -0.127 4.228 4.350 0.010 0.000 0.195 88 E C 1.353 178.126 176.600 0.289 0.000 0.990 88 E CA 1.640 58.234 56.400 0.323 0.000 0.821 88 E CB -0.183 29.782 29.700 0.442 0.000 0.750 88 E HN 0.432 nan 8.360 nan 0.000 0.477 89 D N 1.343 121.777 120.400 0.058 0.000 2.309 89 D HA -0.162 4.484 4.640 0.010 0.000 0.212 89 D C 2.016 178.255 176.300 -0.101 0.000 0.968 89 D CA 1.485 55.398 54.000 -0.146 0.000 0.882 89 D CB -0.276 40.415 40.800 -0.181 0.000 0.918 89 D HN 0.594 nan 8.370 nan 0.000 0.503 90 M N -1.844 117.692 119.600 -0.106 0.000 2.619 90 M HA 0.034 4.520 4.480 0.010 0.000 0.251 90 M C -0.269 175.982 176.300 -0.082 0.000 1.106 90 M CA 0.567 55.755 55.300 -0.186 0.000 1.086 90 M CB 0.053 32.456 32.600 -0.329 0.000 1.465 90 M HN -0.286 nan 8.290 nan 0.000 0.506 91 Y N 1.420 121.825 120.300 0.175 0.000 2.488 91 Y HA 0.504 5.059 4.550 0.009 0.000 0.325 91 Y C 0.248 176.345 175.900 0.329 0.000 1.204 91 Y CA -1.568 56.669 58.100 0.228 0.000 1.229 91 Y CB 0.568 39.171 38.460 0.237 0.000 1.274 91 Y HN 0.093 nan 8.280 nan 0.000 0.493 92 D N -0.230 120.448 120.400 0.464 0.000 2.569 92 D HA 0.295 4.941 4.640 0.010 0.000 0.266 92 D C 1.084 177.541 176.300 0.262 0.000 1.164 92 D CA -0.474 53.763 54.000 0.394 0.000 1.071 92 D CB 1.065 42.033 40.800 0.280 0.000 1.183 92 D HN 0.414 nan 8.370 nan 0.000 0.613 93 L N -0.521 120.785 121.223 0.137 0.000 2.362 93 L HA -0.006 4.340 4.340 0.010 0.000 0.219 93 L C 0.466 177.082 176.870 -0.423 0.000 1.134 93 L CA 0.886 55.609 54.840 -0.195 0.000 0.807 93 L CB -0.161 41.772 42.059 -0.211 0.000 0.927 93 L HN 0.098 nan 8.230 nan 0.000 0.447 94 F N 1.660 121.566 119.950 -0.074 0.000 2.291 94 F HA 0.302 4.834 4.527 0.008 0.000 0.368 94 F C -1.449 174.301 175.800 -0.082 0.000 1.085 94 F CA -2.876 55.063 58.000 -0.101 0.000 1.165 94 F CB 0.044 38.966 39.000 -0.130 0.000 1.429 94 F HN -0.115 nan 8.300 nan 0.000 0.503 95 P HA -0.077 nan 4.420 nan 0.000 0.263 95 P C -0.154 177.103 177.300 -0.072 0.000 1.168 95 P CA 0.081 63.091 63.100 -0.150 0.000 0.759 95 P CB 0.949 32.532 31.700 -0.196 0.000 0.782 96 V N 6.018 125.863 119.914 -0.114 0.000 2.599 96 V HA 0.034 4.160 4.120 0.010 0.000 0.300 96 V C -1.342 174.739 176.094 -0.021 0.000 1.034 96 V CA -0.956 61.343 62.300 -0.001 0.000 1.115 96 V CB -0.286 31.588 31.823 0.083 0.000 0.934 96 V HN 0.674 nan 8.190 nan 0.000 0.485 97 P HA -0.069 nan 4.420 nan 0.000 0.261 97 P C 0.512 177.815 177.300 0.004 0.000 1.165 97 P CA 0.204 63.307 63.100 0.005 0.000 0.759 97 P CB 0.739 32.448 31.700 0.015 0.000 0.772 98 E N 2.718 122.914 120.200 -0.006 0.000 2.273 98 E HA -0.229 4.126 4.350 0.010 0.000 0.198 98 E C 1.228 177.838 176.600 0.017 0.000 1.002 98 E CA 1.765 58.165 56.400 -0.001 0.000 0.828 98 E CB -0.385 29.311 29.700 -0.006 0.000 0.747 98 E HN 0.526 nan 8.360 nan 0.000 0.491 99 D N -1.062 119.349 120.400 0.018 0.000 2.347 99 D HA -0.074 4.572 4.640 0.010 0.000 0.215 99 D C 0.164 176.484 176.300 0.033 0.000 0.976 99 D CA 0.078 54.092 54.000 0.023 0.000 0.884 99 D CB -0.266 40.546 40.800 0.019 0.000 0.915 99 D HN -0.014 nan 8.370 nan 0.000 0.526 100 V N 1.998 121.936 119.914 0.041 0.000 2.415 100 V HA 0.125 4.251 4.120 0.010 0.000 0.267 100 V C 1.141 177.275 176.094 0.068 0.000 1.042 100 V CA -0.253 62.080 62.300 0.056 0.000 1.000 100 V CB 0.947 32.811 31.823 0.068 0.000 1.015 100 V HN 0.061 nan 8.190 nan 0.000 0.478 101 R N 3.805 124.341 120.500 0.061 0.000 2.308 101 R HA 0.392 4.738 4.340 0.010 0.000 0.202 101 R C 0.125 176.468 176.300 0.072 0.000 0.898 101 R CA 0.319 56.458 56.100 0.065 0.000 1.046 101 R CB 0.319 30.650 30.300 0.051 0.000 1.026 101 R HN 0.562 nan 8.270 nan 0.000 0.512 102 I N 1.809 122.422 120.570 0.071 0.000 2.355 102 I HA 0.251 4.427 4.170 0.010 0.000 0.288 102 I C -0.821 175.348 176.117 0.086 0.000 0.999 102 I CA -0.939 60.405 61.300 0.073 0.000 1.163 102 I CB 1.588 39.623 38.000 0.059 0.000 1.316 102 I HN -0.235 nan 8.210 nan 0.000 0.454 103 L N 7.496 128.778 121.223 0.099 0.000 2.334 103 L HA 0.515 4.861 4.340 0.010 0.000 0.276 103 L C -0.531 176.398 176.870 0.100 0.000 1.014 103 L CA -0.475 54.431 54.840 0.109 0.000 0.815 103 L CB 1.360 43.497 42.059 0.130 0.000 1.268 103 L HN 0.348 nan 8.230 nan 0.000 0.428 104 K N 3.885 124.340 120.400 0.091 0.000 2.240 104 K HA 0.544 4.870 4.320 0.010 0.000 0.271 104 K C -1.331 175.299 176.600 0.050 0.000 1.018 104 K CA -0.533 55.799 56.287 0.076 0.000 0.874 104 K CB 1.905 34.450 32.500 0.074 0.000 1.098 104 K HN 0.329 nan 8.250 nan 0.000 0.458 105 V N 3.495 123.426 119.914 0.027 0.000 2.409 105 V HA 0.234 4.360 4.120 0.010 0.000 0.291 105 V C 0.027 176.055 176.094 -0.110 0.000 1.020 105 V CA -1.074 61.174 62.300 -0.087 0.000 0.848 105 V CB 1.797 33.475 31.823 -0.242 0.000 0.990 105 V HN 0.386 nan 8.190 nan 0.000 0.430 106 V N 5.918 125.723 119.914 -0.181 0.000 2.461 106 V HA 0.399 4.524 4.120 0.010 0.000 0.275 106 V C -0.013 175.949 176.094 -0.220 0.000 1.047 106 V CA -0.294 61.830 62.300 -0.293 0.000 0.955 106 V CB 1.544 33.014 31.823 -0.589 0.000 0.988 106 V HN 0.616 nan 8.190 nan 0.000 0.471 107 V N 6.780 126.613 119.914 -0.136 0.000 2.483 107 V HA 0.493 4.619 4.120 0.010 0.000 0.297 107 V C -0.261 175.820 176.094 -0.021 0.000 1.027 107 V CA -0.361 61.913 62.300 -0.042 0.000 0.855 107 V CB 1.854 33.754 31.823 0.128 0.000 0.995 107 V HN 0.690 nan 8.190 nan 0.000 0.424 108 I N 3.866 124.446 120.570 0.017 0.000 2.359 108 I HA 0.331 4.507 4.170 0.010 0.000 0.284 108 I C 0.477 176.660 176.117 0.110 0.000 1.018 108 I CA -0.459 60.865 61.300 0.041 0.000 1.173 108 I CB 1.327 39.379 38.000 0.086 0.000 1.326 108 I HN 0.649 nan 8.210 nan 0.000 0.462 109 E N 4.729 124.977 120.200 0.079 0.000 2.652 109 E HA -0.152 4.203 4.350 0.010 0.000 0.255 109 E C 0.237 176.918 176.600 0.135 0.000 0.952 109 E CA 0.642 57.100 56.400 0.097 0.000 0.947 109 E CB 0.149 29.890 29.700 0.069 0.000 0.912 109 E HN 0.524 nan 8.360 nan 0.000 0.489 110 D N 2.230 122.708 120.400 0.131 0.000 2.945 110 D HA -0.220 4.426 4.640 0.010 0.000 0.225 110 D C -0.511 175.942 176.300 0.255 0.000 1.158 110 D CA 1.287 55.372 54.000 0.141 0.000 0.805 110 D CB -0.865 40.010 40.800 0.125 0.000 1.098 110 D HN 0.746 nan 8.370 nan 0.000 0.426 111 W N -0.184 121.097 121.300 -0.033 0.000 4.853 111 W HA 0.220 4.876 4.660 -0.008 0.000 0.186 111 W C -0.122 176.366 176.519 -0.051 0.000 1.039 111 W CA 0.376 57.694 57.345 -0.044 0.000 1.894 111 W CB 0.341 29.774 29.460 -0.044 0.000 0.673 111 W HN 0.078 nan 8.180 nan 0.000 1.004 112 N N 0.711 119.499 118.700 0.146 0.000 2.555 112 N HA 0.314 5.059 4.740 0.010 0.000 0.265 112 N C -2.286 173.234 175.510 0.017 0.000 1.135 112 N CA -0.045 53.022 53.050 0.028 0.000 0.925 112 N CB 2.199 40.735 38.487 0.083 0.000 1.662 112 N HN -0.233 nan 8.380 nan 0.000 0.489 113 V N 3.183 123.065 119.914 -0.053 0.000 2.577 113 V HA 0.595 4.721 4.120 0.010 0.000 0.303 113 V C -0.473 175.545 176.094 -0.127 0.000 1.042 113 V CA -0.814 61.394 62.300 -0.153 0.000 0.872 113 V CB 1.675 33.355 31.823 -0.239 0.000 0.998 113 V HN 0.733 nan 8.190 nan 0.000 0.423 114 N N 2.856 121.494 118.700 -0.103 0.000 2.406 114 N HA 0.501 5.247 4.740 0.010 0.000 0.283 114 N C -0.759 174.758 175.510 0.012 0.000 1.074 114 N CA -0.356 52.696 53.050 0.002 0.000 0.916 114 N CB 2.506 41.084 38.487 0.152 0.000 1.639 114 N HN 0.796 nan 8.380 nan 0.000 0.485 115 A N 2.519 125.354 122.820 0.024 0.000 2.438 115 A HA 0.436 4.762 4.320 0.010 0.000 0.280 115 A C -0.073 177.615 177.584 0.172 0.000 1.160 115 A CA -0.196 51.884 52.037 0.072 0.000 0.821 115 A CB -0.627 18.450 19.000 0.128 0.000 1.101 115 A HN 0.661 nan 8.150 nan 0.000 0.515 116 C N 3.559 122.965 119.300 0.177 0.000 2.931 116 C HA 0.598 5.064 4.460 0.010 0.000 0.370 116 C C 0.219 175.349 174.990 0.233 0.000 1.071 116 C CA -0.606 58.571 59.018 0.265 0.000 1.266 116 C CB 1.012 29.034 27.740 0.471 0.000 1.691 116 C HN 0.991 nan 8.230 nan 0.000 0.511 117 N N 2.839 121.649 118.700 0.183 0.000 2.214 117 N HA 0.179 4.925 4.740 0.010 0.000 0.214 117 N C -0.082 175.486 175.510 0.096 0.000 1.132 117 N CA -0.219 52.910 53.050 0.132 0.000 0.856 117 N CB 0.026 38.563 38.487 0.084 0.000 1.020 117 N HN 0.690 nan 8.380 nan 0.000 0.509 118 K N 0.533 120.986 120.400 0.088 0.000 2.102 118 K HA 0.187 4.513 4.320 0.010 0.000 0.244 118 K C -0.139 176.364 176.600 -0.161 0.000 1.021 118 K CA -0.521 55.675 56.287 -0.151 0.000 0.913 118 K CB 0.907 33.065 32.500 -0.571 0.000 1.062 118 K HN 0.247 nan 8.250 nan 0.000 0.485 119 E N 0.897 120.963 120.200 -0.224 0.000 2.354 119 E HA 0.108 4.464 4.350 0.010 0.000 0.269 119 E C -0.793 175.625 176.600 -0.302 0.000 1.036 119 E CA 0.043 56.375 56.400 -0.114 0.000 0.876 119 E CB 0.615 30.292 29.700 -0.039 0.000 1.009 119 E HN 0.359 nan 8.360 nan 0.000 0.416 120 H N -0.812 118.265 119.070 0.011 0.000 2.946 120 H HA 0.260 4.821 4.556 0.008 0.000 0.365 120 H C -0.307 174.855 175.328 -0.276 0.000 1.197 120 H CA -0.790 55.215 56.048 -0.072 0.000 1.131 120 H CB 1.368 31.067 29.762 -0.105 0.000 1.849 120 H HN 0.538 nan 8.280 nan 0.000 0.555 121 T N -0.916 113.434 114.554 -0.340 0.000 2.828 121 T HA 0.127 4.483 4.350 0.010 0.000 0.290 121 T C 1.038 175.512 174.700 -0.377 0.000 1.019 121 T CA -0.833 60.750 62.100 -0.862 0.000 1.031 121 T CB 0.841 69.299 68.868 -0.683 0.000 1.001 121 T HN 0.391 nan 8.240 nan 0.000 0.531 122 K N 0.521 120.761 120.400 -0.266 0.000 2.167 122 K HA 0.093 4.418 4.320 0.010 0.000 0.203 122 K C 1.303 177.848 176.600 -0.091 0.000 1.052 122 K CA 0.935 57.176 56.287 -0.076 0.000 0.956 122 K CB -0.261 32.268 32.500 0.048 0.000 0.735 122 K HN 0.955 nan 8.250 nan 0.000 0.451 123 T N -3.059 111.434 114.554 -0.101 0.000 2.896 123 T HA 0.200 4.556 4.350 0.010 0.000 0.297 123 T C 1.068 175.701 174.700 -0.113 0.000 1.108 123 T CA -0.446 61.598 62.100 -0.093 0.000 1.004 123 T CB 1.748 70.581 68.868 -0.057 0.000 1.159 123 T HN 0.063 nan 8.240 nan 0.000 0.499 124 T N -1.630 112.851 114.554 -0.121 0.000 2.962 124 T HA 0.080 4.436 4.350 0.010 0.000 0.270 124 T C 2.246 176.885 174.700 -0.102 0.000 1.088 124 T CA 1.237 63.258 62.100 -0.131 0.000 1.127 124 T CB -1.011 67.747 68.868 -0.184 0.000 0.883 124 T HN 0.908 nan 8.240 nan 0.000 0.493 125 G N 1.387 110.138 108.800 -0.082 0.000 2.448 125 G HA2 -0.119 3.847 3.960 0.010 0.000 0.219 125 G HA3 -0.119 3.847 3.960 0.010 0.000 0.219 125 G C 1.391 176.274 174.900 -0.028 0.000 1.127 125 G CA 0.436 45.503 45.100 -0.054 0.000 0.766 125 G HN 0.621 nan 8.290 nan 0.000 0.552 126 E N -0.242 119.942 120.200 -0.026 0.000 2.472 126 E HA 0.055 4.410 4.350 0.010 0.000 0.200 126 E C 2.159 178.758 176.600 -0.000 0.000 1.046 126 E CA -0.040 56.367 56.400 0.012 0.000 0.871 126 E CB -0.016 29.695 29.700 0.019 0.000 0.806 126 E HN 0.520 nan 8.360 nan 0.000 0.533 127 I N 0.126 120.678 120.570 -0.030 0.000 2.333 127 I HA -0.021 4.155 4.170 0.010 0.000 0.246 127 I C 1.319 177.444 176.117 0.013 0.000 1.106 127 I CA 0.714 62.006 61.300 -0.013 0.000 1.411 127 I CB -0.320 37.661 38.000 -0.031 0.000 1.082 127 I HN 0.178 nan 8.210 nan 0.000 0.420 128 G N 0.522 109.323 108.800 0.001 0.000 2.710 128 G HA2 -0.137 3.829 3.960 0.010 0.000 0.668 128 G HA3 -0.137 3.829 3.960 0.010 0.000 0.668 128 G C -2.803 172.102 174.900 0.009 0.000 1.320 128 G CA -1.220 43.887 45.100 0.011 0.000 0.860 128 G HN 0.014 nan 8.290 nan 0.000 0.538 129 P HA 0.389 nan 4.420 nan 0.000 0.265 129 P C 0.022 177.344 177.300 0.037 0.000 1.187 129 P CA 0.199 63.309 63.100 0.018 0.000 0.766 129 P CB 0.362 32.075 31.700 0.022 0.000 0.820 130 I N 2.764 123.352 120.570 0.029 0.000 2.433 130 I HA 0.413 4.589 4.170 0.010 0.000 0.292 130 I C 0.297 176.457 176.117 0.071 0.000 1.001 130 I CA -0.772 60.561 61.300 0.055 0.000 1.119 130 I CB 1.907 39.889 38.000 -0.031 0.000 1.289 130 I HN 0.169 nan 8.210 nan 0.000 0.438 131 K N 6.911 127.388 120.400 0.128 0.000 2.376 131 K HA 0.562 4.888 4.320 0.010 0.000 0.257 131 K C -1.120 175.582 176.600 0.171 0.000 0.939 131 K CA -0.437 55.919 56.287 0.116 0.000 0.809 131 K CB 1.394 33.950 32.500 0.094 0.000 1.121 131 K HN 0.534 nan 8.250 nan 0.000 0.425 132 I N 5.875 126.530 120.570 0.140 0.000 2.379 132 I HA 0.121 4.297 4.170 0.010 0.000 0.290 132 I C 1.095 177.297 176.117 0.142 0.000 1.063 132 I CA -0.486 60.917 61.300 0.173 0.000 1.351 132 I CB 0.878 38.953 38.000 0.125 0.000 1.410 132 I HN 0.609 nan 8.210 nan 0.000 0.505 133 R N 4.463 125.059 120.500 0.160 0.000 2.090 133 R HA 0.221 4.566 4.340 0.010 0.000 0.219 133 R C 0.420 176.772 176.300 0.087 0.000 1.100 133 R CA 0.727 56.891 56.100 0.107 0.000 0.991 133 R CB -0.052 30.302 30.300 0.090 0.000 0.893 133 R HN 0.519 nan 8.270 nan 0.000 0.443 134 K N -0.088 120.390 120.400 0.130 0.000 2.562 134 K HA 0.355 4.681 4.320 0.010 0.000 0.267 134 K C -1.741 174.978 176.600 0.198 0.000 0.938 134 K CA -0.431 55.913 56.287 0.095 0.000 0.840 134 K CB 2.344 34.815 32.500 -0.050 0.000 1.390 134 K HN -0.211 nan 8.250 nan 0.000 0.428 135 V N 2.954 122.963 119.914 0.158 0.000 2.531 135 V HA 0.561 4.687 4.120 0.010 0.000 0.301 135 V C -0.977 175.225 176.094 0.180 0.000 1.034 135 V CA -0.769 61.645 62.300 0.189 0.000 0.865 135 V CB 1.646 33.550 31.823 0.133 0.000 0.995 135 V HN 0.705 nan 8.190 nan 0.000 0.424 136 R N 3.518 124.154 120.500 0.225 0.000 2.532 136 R HA 0.572 4.918 4.340 0.010 0.000 0.297 136 R C -1.627 174.827 176.300 0.258 0.000 0.984 136 R CA -0.552 55.669 56.100 0.201 0.000 0.884 136 R CB 1.401 31.796 30.300 0.158 0.000 1.182 136 R HN 0.548 nan 8.270 nan 0.000 0.442 137 F N 4.558 124.560 119.950 0.087 0.000 2.415 137 F HA 0.523 5.056 4.527 0.010 0.000 0.348 137 F C -0.450 175.384 175.800 0.056 0.000 1.119 137 F CA -0.975 57.076 58.000 0.086 0.000 1.069 137 F CB 0.965 40.023 39.000 0.096 0.000 1.124 137 F HN 0.333 nan 8.300 nan 0.000 0.472 138 R N 6.422 126.596 120.500 -0.543 0.000 2.522 138 R HA 0.143 4.488 4.340 0.010 0.000 0.290 138 R C 1.189 176.933 176.300 -0.926 0.000 1.216 138 R CA -0.307 55.470 56.100 -0.538 0.000 1.250 138 R CB 0.627 30.771 30.300 -0.260 0.000 1.143 138 R HN 0.851 nan 8.270 nan 0.000 0.553 139 K N 1.195 120.937 120.400 -1.097 0.000 2.059 139 K HA -0.215 4.111 4.320 0.010 0.000 0.212 139 K C 1.504 177.891 176.600 -0.354 0.000 1.050 139 K CA 2.365 58.167 56.287 -0.808 0.000 0.927 139 K CB 0.210 32.525 32.500 -0.308 0.000 0.714 139 K HN 0.467 nan 8.250 nan 0.000 0.447 140 S N 0.238 115.784 115.700 -0.255 0.000 2.442 140 S HA -0.077 4.399 4.470 0.010 0.000 0.236 140 S C 1.493 176.009 174.600 -0.140 0.000 1.007 140 S CA 0.899 59.009 58.200 -0.149 0.000 0.965 140 S CB 0.001 63.133 63.200 -0.114 0.000 0.773 140 S HN 0.246 nan 8.310 nan 0.000 0.504 141 K N 0.393 120.679 120.400 -0.189 0.000 2.360 141 K HA 0.254 4.579 4.320 0.010 0.000 0.196 141 K C 1.158 177.672 176.600 -0.144 0.000 1.049 141 K CA 0.550 56.739 56.287 -0.163 0.000 1.049 141 K CB 0.210 32.598 32.500 -0.186 0.000 0.881 141 K HN 0.518 nan 8.250 nan 0.000 0.542 142 G N 2.456 111.173 108.800 -0.138 0.000 2.246 142 G HA2 -0.246 3.720 3.960 0.010 0.000 0.273 142 G HA3 -0.246 3.720 3.960 0.010 0.000 0.273 142 G C -0.183 174.774 174.900 0.094 0.000 1.055 142 G CA 0.193 45.312 45.100 0.031 0.000 0.851 142 G HN 0.163 nan 8.290 nan 0.000 0.500 143 L N -0.825 120.412 121.223 0.024 0.000 2.386 143 L HA 0.761 5.107 4.340 0.010 0.000 0.271 143 L C -0.213 176.802 176.870 0.243 0.000 0.993 143 L CA -1.320 53.567 54.840 0.078 0.000 0.819 143 L CB 1.998 43.983 42.059 -0.123 0.000 1.294 143 L HN 0.121 nan 8.230 nan 0.000 0.414 144 L N 2.695 124.104 121.223 0.310 0.000 2.313 144 L HA 0.445 4.791 4.340 0.010 0.000 0.283 144 L C -0.583 176.403 176.870 0.194 0.000 1.013 144 L CA 0.107 55.147 54.840 0.334 0.000 0.816 144 L CB 1.544 43.791 42.059 0.312 0.000 1.236 144 L HN 0.504 nan 8.230 nan 0.000 0.419 145 E N 6.253 126.566 120.200 0.187 0.000 2.156 145 E HA 0.428 4.784 4.350 0.010 0.000 0.279 145 E C -0.993 175.689 176.600 0.137 0.000 0.965 145 E CA -0.613 55.862 56.400 0.125 0.000 0.789 145 E CB 1.939 31.744 29.700 0.174 0.000 1.098 145 E HN 0.395 nan 8.360 nan 0.000 0.397 146 I N 4.048 124.653 120.570 0.057 0.000 2.390 146 I HA 0.168 4.344 4.170 0.010 0.000 0.283 146 I C -0.177 176.011 176.117 0.118 0.000 1.016 146 I CA -0.481 60.899 61.300 0.134 0.000 1.151 146 I CB 0.479 38.556 38.000 0.128 0.000 1.293 146 I HN 0.473 nan 8.210 nan 0.000 0.458 147 H N 7.335 126.503 119.070 0.163 0.000 2.562 147 H HA 0.474 5.034 4.556 0.007 0.000 0.314 147 H C -0.534 174.889 175.328 0.158 0.000 1.079 147 H CA -0.135 55.968 56.048 0.091 0.000 1.349 147 H CB 1.496 31.283 29.762 0.043 0.000 1.432 147 H HN 0.488 nan 8.280 nan 0.000 0.479 148 F N 0.030 120.054 119.950 0.123 0.000 2.692 148 F HA 0.587 5.123 4.527 0.016 0.000 0.320 148 F C -0.965 174.878 175.800 0.072 0.000 1.123 148 F CA -1.251 56.800 58.000 0.084 0.000 0.961 148 F CB 1.713 40.744 39.000 0.053 0.000 1.383 148 F HN 0.469 nan 8.300 nan 0.000 0.483 149 E N 1.098 121.456 120.200 0.264 0.000 2.390 149 E HA 0.581 4.937 4.350 0.010 0.000 0.277 149 E C -2.130 174.598 176.600 0.214 0.000 0.939 149 E CA -1.079 55.404 56.400 0.137 0.000 0.769 149 E CB 2.547 32.283 29.700 0.061 0.000 1.251 149 E HN 0.776 nan 8.360 nan 0.000 0.450 150 L N 2.410 123.725 121.223 0.154 0.000 2.307 150 L HA 0.248 4.593 4.340 0.010 0.000 0.282 150 L C 0.525 177.443 176.870 0.079 0.000 1.051 150 L CA -0.945 53.971 54.840 0.126 0.000 0.804 150 L CB 0.977 43.105 42.059 0.115 0.000 1.197 150 L HN 0.654 nan 8.230 nan 0.000 0.431 151 L N 1.342 122.604 121.223 0.066 0.000 2.551 151 L HA -0.016 4.330 4.340 0.010 0.000 0.228 151 L C 0.791 177.684 176.870 0.039 0.000 1.153 151 L CA 1.152 56.020 54.840 0.048 0.000 0.851 151 L CB -0.830 41.254 42.059 0.040 0.000 0.959 151 L HN 0.568 nan 8.230 nan 0.000 0.451 152 E N 0.000 120.225 120.200 0.042 0.000 2.725 152 E HA 0.000 4.356 4.350 0.010 0.000 0.291 152 E CA 0.000 56.422 56.400 0.036 0.000 0.976 152 E CB 0.000 29.723 29.700 0.038 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440