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 2fsq_1_A DATA FIRST_RESID 6 DATA SEQUENCE VSKDLDYIST ANHDQPPRHL GSRFSAEGEF LPEPGNTVVC HLVEGSQTES DATA SEQUENCE AIVSTRQRFL DXPEASQLAF TPVSSLHXTV FQGVIESRRA LPYWPQTLPL DATA SEQUENCE DTPIDAVTDY YRDRLSTFPT LPAFNXRVTG LRPVGXVXKG ATAEDDSIVA DATA SEQUENCE LWRDTFADFF GYRHPDHDTY EFHITLSYIV SWFEPECLPR WQAXLDEELE DATA SEQUENCE KLRVAAPVIQ XRPPAFCEFK DXNHFKELVV FD 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.113 176.094 0.031 0.000 1.182 6 V CA 0.000 62.327 62.300 0.045 0.000 1.235 6 V CB 0.000 31.850 31.823 0.044 0.000 1.184 7 S N 4.569 120.289 115.700 0.033 0.000 2.593 7 S HA 0.344 4.814 4.470 0.001 0.000 0.269 7 S C 1.072 175.680 174.600 0.013 0.000 1.334 7 S CA -0.410 57.803 58.200 0.022 0.000 1.015 7 S CB 1.119 64.334 63.200 0.025 0.000 0.912 7 S HN 0.681 nan 8.310 nan 0.000 0.541 8 K N 1.082 121.486 120.400 0.006 0.000 2.074 8 K HA -0.184 4.137 4.320 0.001 0.000 0.209 8 K C 1.735 178.338 176.600 0.005 0.000 1.048 8 K CA 1.714 58.001 56.287 -0.000 0.000 0.926 8 K CB -0.684 31.812 32.500 -0.007 0.000 0.713 8 K HN 0.847 nan 8.250 nan 0.000 0.444 9 D N 1.265 121.665 120.400 0.000 0.000 2.097 9 D HA -0.170 4.470 4.640 0.001 0.000 0.195 9 D C 1.963 178.270 176.300 0.012 0.000 0.989 9 D CA 0.851 54.847 54.000 -0.007 0.000 0.827 9 D CB 0.102 40.891 40.800 -0.017 0.000 0.966 9 D HN 0.054 nan 8.370 nan 0.000 0.456 10 L N 1.124 122.352 121.223 0.009 0.000 2.156 10 L HA -0.072 4.269 4.340 0.001 0.000 0.208 10 L C 1.717 178.574 176.870 -0.022 0.000 1.095 10 L CA 1.711 56.543 54.840 -0.013 0.000 0.770 10 L CB -0.733 41.332 42.059 0.010 0.000 0.914 10 L HN -0.129 nan 8.230 nan 0.000 0.439 11 D N -2.071 118.329 120.400 -0.001 0.000 2.309 11 D HA -0.278 4.362 4.640 0.001 0.000 0.212 11 D C 1.913 178.186 176.300 -0.045 0.000 0.968 11 D CA 0.738 54.724 54.000 -0.023 0.000 0.882 11 D CB -0.140 40.648 40.800 -0.020 0.000 0.918 11 D HN 0.545 nan 8.370 nan 0.000 0.503 12 Y N 1.155 121.388 120.300 -0.113 0.000 2.193 12 Y HA -0.184 4.366 4.550 0.001 0.000 0.285 12 Y C 1.662 177.508 175.900 -0.089 0.000 1.166 12 Y CA 1.587 59.612 58.100 -0.124 0.000 1.181 12 Y CB -0.315 38.091 38.460 -0.090 0.000 0.976 12 Y HN 0.216 nan 8.280 nan 0.000 0.520 13 I N -1.662 118.797 120.570 -0.184 0.000 3.684 13 I HA 0.175 4.346 4.170 0.001 0.000 0.304 13 I C 0.979 177.042 176.117 -0.089 0.000 1.278 13 I CA 0.094 61.293 61.300 -0.169 0.000 1.272 13 I CB -0.416 37.441 38.000 -0.237 0.000 1.029 13 I HN 0.066 nan 8.210 nan 0.000 0.458 14 S N 1.694 117.311 115.700 -0.138 0.000 2.562 14 S HA 0.071 4.542 4.470 0.001 0.000 0.281 14 S C 1.698 176.263 174.600 -0.058 0.000 1.333 14 S CA 0.367 58.540 58.200 -0.045 0.000 1.052 14 S CB 0.742 63.898 63.200 -0.073 0.000 0.884 14 S HN 0.580 nan 8.310 nan 0.000 0.506 15 T N 2.911 117.501 114.554 0.061 0.000 2.803 15 T HA -0.140 4.211 4.350 0.001 0.000 0.269 15 T C 1.835 176.498 174.700 -0.060 0.000 1.052 15 T CA 1.272 63.409 62.100 0.061 0.000 1.136 15 T CB -0.745 68.193 68.868 0.116 0.000 0.864 15 T HN 0.748 nan 8.240 nan 0.000 0.467 16 A N 1.674 124.445 122.820 -0.081 0.000 2.121 16 A HA 0.035 4.356 4.320 0.001 0.000 0.218 16 A C 2.088 179.540 177.584 -0.221 0.000 1.154 16 A CA 1.377 53.345 52.037 -0.115 0.000 0.679 16 A CB -0.871 18.078 19.000 -0.084 0.000 0.795 16 A HN 0.565 nan 8.150 nan 0.000 0.458 17 N N -0.418 118.058 118.700 -0.373 0.000 2.270 17 N HA 0.035 4.776 4.740 0.001 0.000 0.198 17 N C -0.446 174.428 175.510 -1.061 0.000 1.117 17 N CA 0.082 52.732 53.050 -0.668 0.000 0.845 17 N CB 0.057 38.063 38.487 -0.801 0.000 0.980 17 N HN 0.516 nan 8.380 nan 0.000 0.486 18 H N -1.121 117.667 119.070 -0.471 0.000 2.996 18 H HA 0.163 4.721 4.556 0.002 0.000 0.368 18 H C -0.715 174.496 175.328 -0.196 0.000 1.185 18 H CA -0.533 55.242 56.048 -0.455 0.000 1.160 18 H CB 1.882 31.079 29.762 -0.942 0.000 1.820 18 H HN 0.254 nan 8.280 nan 0.000 0.547 19 D N 0.077 120.492 120.400 0.026 0.000 2.479 19 D HA 0.033 4.673 4.640 0.001 0.000 0.218 19 D C 0.222 176.578 176.300 0.093 0.000 1.177 19 D CA -0.088 53.937 54.000 0.043 0.000 0.830 19 D CB 1.010 41.813 40.800 0.005 0.000 1.014 19 D HN 0.655 nan 8.370 nan 0.000 0.503 20 Q N -1.030 118.872 119.800 0.170 0.000 2.578 20 Q HA 0.467 4.808 4.340 0.001 0.000 0.284 20 Q C -3.249 172.944 176.000 0.321 0.000 0.960 20 Q CA -1.686 54.225 55.803 0.181 0.000 0.809 20 Q CB 1.544 30.359 28.738 0.128 0.000 1.462 20 Q HN -0.223 nan 8.270 nan 0.000 0.392 21 P HA 0.228 nan 4.420 nan 0.000 0.273 21 P C -2.483 174.868 177.300 0.085 0.000 1.250 21 P CA -1.187 61.975 63.100 0.104 0.000 0.793 21 P CB -0.770 30.920 31.700 -0.016 0.000 1.011 22 P HA -0.022 nan 4.420 nan 0.000 0.263 22 P C 1.006 178.299 177.300 -0.012 0.000 1.175 22 P CA 0.332 63.338 63.100 -0.157 0.000 0.761 22 P CB 0.147 31.633 31.700 -0.357 0.000 0.794 23 R N 3.215 123.728 120.500 0.023 0.000 2.280 23 R HA -0.110 4.231 4.340 0.001 0.000 0.207 23 R C 1.107 177.318 176.300 -0.149 0.000 1.043 23 R CA 1.148 57.210 56.100 -0.063 0.000 1.006 23 R CB -0.581 29.678 30.300 -0.069 0.000 0.885 23 R HN 0.522 nan 8.270 nan 0.000 0.467 24 H N 0.521 119.525 119.070 -0.110 0.000 2.548 24 H HA 0.083 4.640 4.556 0.002 0.000 0.268 24 H C 0.249 175.104 175.328 -0.788 0.000 0.975 24 H CA -0.013 55.832 56.048 -0.338 0.000 1.195 24 H CB 0.026 29.656 29.762 -0.219 0.000 1.397 24 H HN 0.098 nan 8.280 nan 0.000 0.572 25 L N 0.750 121.678 121.223 -0.491 0.000 2.513 25 L HA 0.231 4.572 4.340 0.001 0.000 0.272 25 L C 1.307 177.974 176.870 -0.339 0.000 1.187 25 L CA 1.270 55.798 54.840 -0.521 0.000 0.895 25 L CB 0.305 42.287 42.059 -0.128 0.000 1.147 25 L HN 0.469 nan 8.230 nan 0.000 0.483 26 G N 2.280 110.877 108.800 -0.339 0.000 2.241 26 G HA2 -0.337 3.624 3.960 0.001 0.000 0.244 26 G HA3 -0.337 3.624 3.960 0.001 0.000 0.244 26 G C 0.775 175.568 174.900 -0.178 0.000 0.998 26 G CA 0.904 45.891 45.100 -0.189 0.000 0.621 26 G HN 1.125 nan 8.290 nan 0.000 0.519 27 S N -0.934 114.620 115.700 -0.243 0.000 2.731 27 S HA 0.307 4.777 4.470 0.001 0.000 0.244 27 S C 1.740 176.245 174.600 -0.158 0.000 1.084 27 S CA 1.027 59.138 58.200 -0.148 0.000 0.877 27 S CB 0.220 63.370 63.200 -0.083 0.000 0.798 27 S HN 0.450 nan 8.310 nan 0.000 0.496 28 R N 0.605 120.911 120.500 -0.323 0.000 2.156 28 R HA 0.356 4.697 4.340 0.001 0.000 0.207 28 R C -0.496 175.735 176.300 -0.116 0.000 1.040 28 R CA 0.716 56.662 56.100 -0.256 0.000 1.013 28 R CB 0.233 30.256 30.300 -0.462 0.000 0.931 28 R HN 0.540 nan 8.270 nan 0.000 0.465 29 F N -1.630 118.249 119.950 -0.118 0.000 2.668 29 F HA 0.482 5.008 4.527 -0.001 0.000 0.309 29 F C -0.486 175.216 175.800 -0.163 0.000 1.117 29 F CA -1.541 56.322 58.000 -0.228 0.000 0.951 29 F CB 0.746 39.448 39.000 -0.496 0.000 1.323 29 F HN -0.122 nan 8.300 nan 0.000 0.451 30 S N 0.833 116.574 115.700 0.069 0.000 2.655 30 S HA 0.608 5.079 4.470 0.001 0.000 0.265 30 S C 1.141 175.812 174.600 0.117 0.000 1.240 30 S CA -0.204 58.021 58.200 0.042 0.000 0.986 30 S CB 1.177 64.380 63.200 0.005 0.000 0.985 30 S HN 1.398 nan 8.310 nan 0.000 0.562 31 A N 0.089 122.939 122.820 0.051 0.000 2.070 31 A HA -0.001 4.320 4.320 0.001 0.000 0.220 31 A C 1.579 179.166 177.584 0.005 0.000 1.159 31 A CA 1.457 53.517 52.037 0.038 0.000 0.656 31 A CB -0.859 18.146 19.000 0.009 0.000 0.800 31 A HN 0.849 nan 8.150 nan 0.000 0.453 32 E N -1.291 118.905 120.200 -0.006 0.000 2.465 32 E HA 0.351 4.702 4.350 0.001 0.000 0.191 32 E C 1.037 177.599 176.600 -0.063 0.000 1.053 32 E CA 0.589 56.973 56.400 -0.026 0.000 0.869 32 E CB -0.062 29.628 29.700 -0.016 0.000 0.977 32 E HN 0.653 nan 8.360 nan 0.000 0.483 33 G N 1.159 109.897 108.800 -0.104 0.000 2.147 33 G HA2 -0.323 3.638 3.960 0.001 0.000 0.244 33 G HA3 -0.323 3.638 3.960 0.001 0.000 0.244 33 G C -0.299 174.389 174.900 -0.354 0.000 1.005 33 G CA -0.058 44.880 45.100 -0.270 0.000 0.713 33 G HN 0.303 nan 8.290 nan 0.000 0.515 34 E N -0.365 119.709 120.200 -0.210 0.000 2.200 34 E HA 0.485 4.836 4.350 0.001 0.000 0.283 34 E C -0.073 176.414 176.600 -0.189 0.000 1.015 34 E CA -0.773 55.529 56.400 -0.164 0.000 0.819 34 E CB 0.680 30.359 29.700 -0.035 0.000 1.081 34 E HN 0.200 nan 8.360 nan 0.000 0.397 35 F N 2.533 122.535 119.950 0.087 0.000 2.484 35 F HA 0.134 4.659 4.527 -0.003 0.000 0.360 35 F C 0.569 176.391 175.800 0.037 0.000 1.101 35 F CA -0.048 57.993 58.000 0.068 0.000 1.251 35 F CB 0.244 39.271 39.000 0.045 0.000 1.132 35 F HN 0.186 nan 8.300 nan 0.000 0.570 36 L N 4.104 125.441 121.223 0.191 0.000 2.332 36 L HA 0.496 4.837 4.340 0.001 0.000 0.269 36 L C -2.315 174.610 176.870 0.092 0.000 1.016 36 L CA -2.378 52.517 54.840 0.092 0.000 0.809 36 L CB 1.356 43.429 42.059 0.024 0.000 1.280 36 L HN 0.323 nan 8.230 nan 0.000 0.447 37 P HA 0.044 nan 4.420 nan 0.000 0.266 37 P C -0.829 176.512 177.300 0.068 0.000 1.215 37 P CA 0.296 63.433 63.100 0.063 0.000 0.763 37 P CB 0.359 32.084 31.700 0.041 0.000 0.806 38 E N 3.830 124.091 120.200 0.102 0.000 3.286 38 E HA 0.211 4.562 4.350 0.001 0.000 0.309 38 E C -2.749 173.965 176.600 0.189 0.000 1.174 38 E CA -1.797 54.683 56.400 0.134 0.000 0.984 38 E CB 0.711 30.494 29.700 0.138 0.000 1.401 38 E HN 0.232 nan 8.360 nan 0.000 0.388 39 P HA 0.378 nan 4.420 nan 0.000 0.274 39 P C -0.022 177.090 177.300 -0.314 0.000 1.231 39 P CA 0.052 63.074 63.100 -0.130 0.000 0.790 39 P CB 1.532 33.174 31.700 -0.098 0.000 0.951 40 G N 1.138 109.322 108.800 -1.027 0.000 2.561 40 G HA2 0.555 4.516 3.960 0.001 0.000 0.310 40 G HA3 0.555 4.516 3.960 0.001 0.000 0.310 40 G C -1.751 172.531 174.900 -1.031 0.000 1.292 40 G CA -0.727 43.856 45.100 -0.862 0.000 0.811 40 G HN 0.668 nan 8.290 nan 0.000 0.482 41 N N -1.808 116.726 118.700 -0.276 0.000 2.647 41 N HA 0.813 5.554 4.740 0.001 0.000 0.266 41 N C -0.819 174.942 175.510 0.417 0.000 1.373 41 N CA -0.284 52.779 53.050 0.022 0.000 0.807 41 N CB 2.328 40.867 38.487 0.086 0.000 1.513 41 N HN 0.846 nan 8.380 nan 0.000 0.505 42 T N -1.296 113.463 114.554 0.342 0.000 2.770 42 T HA 0.411 4.762 4.350 0.001 0.000 0.323 42 T C -2.157 172.669 174.700 0.210 0.000 1.683 42 T CA -0.654 61.625 62.100 0.298 0.000 1.024 42 T CB 0.794 69.825 68.868 0.272 0.000 1.557 42 T HN 0.397 nan 8.240 nan 0.000 0.494 43 V N 3.670 123.610 119.914 0.044 0.000 2.384 43 V HA 0.790 4.911 4.120 0.001 0.000 0.287 43 V C 0.254 176.295 176.094 -0.088 0.000 1.020 43 V CA -0.384 61.901 62.300 -0.025 0.000 0.850 43 V CB 0.862 32.450 31.823 -0.390 0.000 0.987 43 V HN 0.895 nan 8.190 nan 0.000 0.436 44 V N 2.066 121.931 119.914 -0.083 0.000 3.130 44 V HA 0.707 4.828 4.120 0.001 0.000 0.310 44 V C -0.640 175.400 176.094 -0.090 0.000 1.158 44 V CA -0.777 61.430 62.300 -0.155 0.000 1.029 44 V CB 2.065 33.603 31.823 -0.475 0.000 1.057 44 V HN 0.759 nan 8.190 nan 0.000 0.436 45 C N 2.328 121.580 119.300 -0.080 0.000 2.271 45 C HA 0.678 5.138 4.460 0.001 0.000 0.323 45 C C 0.230 175.178 174.990 -0.069 0.000 1.245 45 C CA -0.214 58.779 59.018 -0.042 0.000 1.548 45 C CB -1.001 26.724 27.740 -0.025 0.000 2.214 45 C HN 1.040 nan 8.230 nan 0.000 0.477 46 H N 1.097 120.153 119.070 -0.024 0.000 2.671 46 H HA 0.383 4.940 4.556 0.001 0.000 0.372 46 H C 0.427 175.747 175.328 -0.013 0.000 1.227 46 H CA 0.091 56.137 56.048 -0.004 0.000 1.426 46 H CB 0.500 30.256 29.762 -0.009 0.000 1.480 46 H HN 0.531 nan 8.280 nan 0.000 0.611 47 L N 0.867 122.170 121.223 0.133 0.000 2.472 47 L HA 0.095 4.436 4.340 0.001 0.000 0.260 47 L C -0.182 176.724 176.870 0.061 0.000 1.209 47 L CA -0.543 54.335 54.840 0.064 0.000 0.817 47 L CB 0.390 42.475 42.059 0.044 0.000 1.106 47 L HN 0.291 nan 8.230 nan 0.000 0.479 48 V N 1.836 121.765 119.914 0.025 0.000 2.408 48 V HA 0.046 4.167 4.120 0.001 0.000 0.267 48 V C 0.273 176.375 176.094 0.012 0.000 1.047 48 V CA -0.811 61.496 62.300 0.012 0.000 0.937 48 V CB 0.724 32.545 31.823 -0.002 0.000 0.999 48 V HN 0.710 nan 8.190 nan 0.000 0.472 49 E N 4.352 124.559 120.200 0.012 0.000 2.480 49 E HA 0.112 4.463 4.350 0.001 0.000 0.258 49 E C 1.117 177.721 176.600 0.006 0.000 0.984 49 E CA 0.675 57.083 56.400 0.012 0.000 0.930 49 E CB 0.249 29.954 29.700 0.008 0.000 0.936 49 E HN 1.037 nan 8.360 nan 0.000 0.466 50 G N 2.921 111.725 108.800 0.007 0.000 2.205 50 G HA2 -0.357 3.604 3.960 0.001 0.000 0.261 50 G HA3 -0.357 3.604 3.960 0.001 0.000 0.261 50 G C 0.373 175.273 174.900 -0.000 0.000 0.980 50 G CA 0.455 45.557 45.100 0.003 0.000 0.632 50 G HN 1.022 nan 8.290 nan 0.000 0.533 51 S N -0.350 115.350 115.700 -0.000 0.000 2.600 51 S HA 0.505 4.976 4.470 0.001 0.000 0.265 51 S C 1.184 175.781 174.600 -0.004 0.000 1.325 51 S CA 0.655 58.853 58.200 -0.004 0.000 1.002 51 S CB 1.463 64.660 63.200 -0.005 0.000 0.921 51 S HN 0.301 nan 8.310 nan 0.000 0.554 52 Q N 0.921 120.717 119.800 -0.006 0.000 2.135 52 Q HA -0.061 4.280 4.340 0.001 0.000 0.204 52 Q C 2.268 178.263 176.000 -0.008 0.000 0.981 52 Q CA 2.367 58.166 55.803 -0.007 0.000 0.856 52 Q CB -0.911 27.823 28.738 -0.007 0.000 0.902 52 Q HN 0.904 nan 8.270 nan 0.000 0.425 53 T N 0.254 114.803 114.554 -0.009 0.000 2.684 53 T HA -0.223 4.128 4.350 0.001 0.000 0.267 53 T C 1.585 176.279 174.700 -0.011 0.000 1.036 53 T CA 1.535 63.628 62.100 -0.011 0.000 1.148 53 T CB -0.230 68.630 68.868 -0.013 0.000 0.863 53 T HN 0.426 nan 8.240 nan 0.000 0.436 54 E N 0.538 120.734 120.200 -0.006 0.000 2.051 54 E HA -0.131 4.219 4.350 0.001 0.000 0.192 54 E C 2.361 178.957 176.600 -0.007 0.000 0.991 54 E CA 1.273 57.671 56.400 -0.003 0.000 0.799 54 E CB -0.084 29.620 29.700 0.007 0.000 0.748 54 E HN 0.345 nan 8.360 nan 0.000 0.449 55 S N 0.476 116.172 115.700 -0.007 0.000 2.370 55 S HA -0.178 4.293 4.470 0.001 0.000 0.226 55 S C 2.014 176.604 174.600 -0.016 0.000 1.033 55 S CA 1.030 59.224 58.200 -0.010 0.000 1.011 55 S CB -0.268 62.927 63.200 -0.008 0.000 0.852 55 S HN 0.486 nan 8.310 nan 0.000 0.457 56 A N 1.359 124.170 122.820 -0.016 0.000 1.902 56 A HA -0.041 4.279 4.320 0.001 0.000 0.217 56 A C 2.073 179.639 177.584 -0.031 0.000 1.181 56 A CA 1.231 53.256 52.037 -0.019 0.000 0.623 56 A CB -0.668 18.324 19.000 -0.014 0.000 0.818 56 A HN 0.493 nan 8.150 nan 0.000 0.443 57 I N -0.523 120.026 120.570 -0.035 0.000 2.315 57 I HA -0.177 3.994 4.170 0.001 0.000 0.248 57 I C 2.256 178.332 176.117 -0.069 0.000 1.117 57 I CA 0.826 62.093 61.300 -0.056 0.000 1.404 57 I CB -0.191 37.781 38.000 -0.047 0.000 1.071 57 I HN 0.141 nan 8.210 nan 0.000 0.419 58 V N -0.191 119.697 119.914 -0.043 0.000 2.407 58 V HA -0.286 3.835 4.120 0.001 0.000 0.248 58 V C 2.579 178.641 176.094 -0.052 0.000 1.055 58 V CA 2.088 64.364 62.300 -0.040 0.000 1.049 58 V CB -0.480 31.332 31.823 -0.019 0.000 0.662 58 V HN 0.440 nan 8.190 nan 0.000 0.455 59 S N -0.308 115.366 115.700 -0.044 0.000 2.359 59 S HA -0.236 4.235 4.470 0.001 0.000 0.224 59 S C 2.133 176.702 174.600 -0.052 0.000 1.035 59 S CA 2.430 60.607 58.200 -0.039 0.000 1.018 59 S CB -0.394 62.792 63.200 -0.025 0.000 0.876 59 S HN 0.705 nan 8.310 nan 0.000 0.448 60 T N 1.985 116.490 114.554 -0.082 0.000 2.684 60 T HA -0.133 4.218 4.350 0.001 0.000 0.267 60 T C 1.934 176.464 174.700 -0.284 0.000 1.036 60 T CA 1.578 63.596 62.100 -0.137 0.000 1.148 60 T CB -0.385 68.379 68.868 -0.175 0.000 0.863 60 T HN 0.437 nan 8.240 nan 0.000 0.436 61 R N 0.652 120.977 120.500 -0.291 0.000 2.080 61 R HA -0.144 4.197 4.340 0.001 0.000 0.236 61 R C 2.540 178.789 176.300 -0.085 0.000 1.137 61 R CA 1.415 57.376 56.100 -0.231 0.000 0.943 61 R CB -0.188 30.059 30.300 -0.088 0.000 0.846 61 R HN 0.285 nan 8.270 nan 0.000 0.431 62 Q N 0.123 119.876 119.800 -0.079 0.000 2.181 62 Q HA -0.191 4.149 4.340 0.001 0.000 0.205 62 Q C 2.084 178.070 176.000 -0.022 0.000 0.980 62 Q CA 1.379 57.140 55.803 -0.071 0.000 0.862 62 Q CB -0.204 28.502 28.738 -0.054 0.000 0.905 62 Q HN 0.197 nan 8.270 nan 0.000 0.429 63 R N 0.040 120.558 120.500 0.029 0.000 2.062 63 R HA -0.088 4.253 4.340 0.001 0.000 0.231 63 R C 2.039 178.445 176.300 0.177 0.000 1.136 63 R CA 1.084 57.232 56.100 0.080 0.000 0.948 63 R CB -0.636 29.721 30.300 0.095 0.000 0.845 63 R HN 0.095 nan 8.270 nan 0.000 0.430 64 F N 0.833 120.796 119.950 0.023 0.000 2.087 64 F HA -0.222 4.305 4.527 0.001 0.000 0.299 64 F C 2.064 177.962 175.800 0.164 0.000 1.100 64 F CA 1.219 59.316 58.000 0.161 0.000 1.226 64 F CB -0.976 38.344 39.000 0.534 0.000 0.983 64 F HN 0.036 nan 8.300 nan 0.000 0.479 65 L N -0.889 120.432 121.223 0.164 0.000 2.191 65 L HA -0.178 4.163 4.340 0.001 0.000 0.212 65 L C 0.976 177.842 176.870 -0.006 0.000 1.103 65 L CA 0.639 55.427 54.840 -0.086 0.000 0.769 65 L CB -0.678 41.194 42.059 -0.313 0.000 0.908 65 L HN 0.007 nan 8.230 nan 0.000 0.438 69 E N 1.245 121.500 120.200 0.092 0.000 2.516 69 E HA 0.245 4.595 4.350 0.001 0.000 0.199 69 E C 1.737 178.401 176.600 0.107 0.000 1.069 69 E CA 0.864 57.209 56.400 -0.091 0.000 0.876 69 E CB -0.467 28.892 29.700 -0.569 0.000 0.843 69 E HN 0.512 nan 8.360 nan 0.000 0.530 70 A N 0.864 123.873 122.820 0.314 0.000 2.024 70 A HA -0.236 4.085 4.320 0.001 0.000 0.220 70 A C 2.207 179.964 177.584 0.289 0.000 1.164 70 A CA 1.712 54.013 52.037 0.440 0.000 0.643 70 A CB -0.724 18.502 19.000 0.376 0.000 0.806 70 A HN 0.367 nan 8.150 nan 0.000 0.451 71 S N -0.631 115.150 115.700 0.135 0.000 2.469 71 S HA -0.168 4.303 4.470 0.001 0.000 0.238 71 S C 1.407 176.027 174.600 0.033 0.000 0.998 71 S CA 1.250 59.492 58.200 0.070 0.000 0.957 71 S CB -0.353 62.861 63.200 0.024 0.000 0.764 71 S HN 0.739 nan 8.310 nan 0.000 0.514 72 Q N 0.330 120.144 119.800 0.024 0.000 2.247 72 Q HA 0.441 4.781 4.340 0.001 0.000 0.204 72 Q C -0.482 175.520 176.000 0.003 0.000 0.872 72 Q CA -0.021 55.780 55.803 -0.004 0.000 0.951 72 Q CB 0.343 29.066 28.738 -0.026 0.000 1.099 72 Q HN 0.524 nan 8.270 nan 0.000 0.501 73 L N 0.144 121.385 121.223 0.030 0.000 2.354 73 L HA 0.705 5.045 4.340 0.001 0.000 0.269 73 L C -0.672 176.129 176.870 -0.115 0.000 1.005 73 L CA -1.121 53.662 54.840 -0.094 0.000 0.819 73 L CB 1.853 43.852 42.059 -0.099 0.000 1.311 73 L HN -0.129 nan 8.230 nan 0.000 0.423 74 A N 2.718 125.369 122.820 -0.282 0.000 2.322 74 A HA 0.644 4.964 4.320 0.001 0.000 0.327 74 A C -0.917 176.709 177.584 0.070 0.000 1.394 74 A CA -0.295 51.611 52.037 -0.218 0.000 0.921 74 A CB -0.153 18.425 19.000 -0.703 0.000 1.153 74 A HN 0.482 nan 8.150 nan 0.000 0.523 75 F N 2.012 122.078 119.950 0.194 0.000 2.412 75 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 75 F C 1.590 177.633 175.800 0.404 0.000 1.102 75 F CA 0.341 58.502 58.000 0.267 0.000 1.196 75 F CB 1.596 40.704 39.000 0.180 0.000 1.144 75 F HN 0.618 nan 8.300 nan 0.000 0.541 76 T N 1.304 116.136 114.554 0.464 0.000 2.899 76 T HA 0.446 4.797 4.350 0.001 0.000 0.284 76 T C -2.605 172.249 174.700 0.257 0.000 1.004 76 T CA -2.143 60.130 62.100 0.288 0.000 1.043 76 T CB 1.042 69.974 68.868 0.107 0.000 1.013 76 T HN 0.166 nan 8.240 nan 0.000 0.518 77 P HA 0.172 nan 4.420 nan 0.000 0.269 77 P C 1.127 178.522 177.300 0.158 0.000 1.209 77 P CA -0.493 62.710 63.100 0.172 0.000 0.776 77 P CB 0.400 32.194 31.700 0.155 0.000 0.876 78 V N 1.928 121.917 119.914 0.125 0.000 2.324 78 V HA -0.262 3.858 4.120 0.001 0.000 0.250 78 V C 2.149 178.318 176.094 0.124 0.000 1.060 78 V CA 2.753 65.115 62.300 0.103 0.000 1.042 78 V CB -1.416 30.448 31.823 0.067 0.000 0.650 78 V HN 0.733 nan 8.190 nan 0.000 0.450 79 S N 0.443 116.225 115.700 0.137 0.000 2.507 79 S HA -0.109 4.362 4.470 0.001 0.000 0.235 79 S C 1.850 176.604 174.600 0.258 0.000 0.988 79 S CA 1.072 59.369 58.200 0.161 0.000 0.944 79 S CB -0.401 62.884 63.200 0.143 0.000 0.762 79 S HN 0.745 nan 8.310 nan 0.000 0.526 80 S N 0.784 116.654 115.700 0.283 0.000 2.548 80 S HA 0.308 4.779 4.470 0.001 0.000 0.215 80 S C 0.528 175.349 174.600 0.369 0.000 0.976 80 S CA -0.614 57.829 58.200 0.405 0.000 0.908 80 S CB -0.696 62.733 63.200 0.382 0.000 0.781 80 S HN 0.494 nan 8.310 nan 0.000 0.519 81 L N 3.301 124.657 121.223 0.221 0.000 2.499 81 L HA 0.308 4.649 4.340 0.001 0.000 0.273 81 L C 0.524 177.408 176.870 0.024 0.000 1.195 81 L CA 0.128 55.007 54.840 0.066 0.000 0.882 81 L CB -0.163 41.915 42.059 0.031 0.000 1.133 81 L HN 0.652 nan 8.230 nan 0.000 0.483 85 V N 1.266 121.191 119.914 0.017 0.000 2.672 85 V HA 0.455 4.575 4.120 0.001 0.000 0.242 85 V C 0.037 176.104 176.094 -0.045 0.000 1.059 85 V CA 0.752 63.110 62.300 0.097 0.000 1.081 85 V CB 0.072 31.969 31.823 0.122 0.000 0.752 85 V HN 0.803 nan 8.190 nan 0.000 0.472 86 F N 0.558 120.279 119.950 -0.382 0.000 2.630 86 F HA 0.450 4.977 4.527 0.001 0.000 0.325 86 F C -0.290 175.205 175.800 -0.509 0.000 1.184 86 F CA -0.851 56.822 58.000 -0.545 0.000 1.011 86 F CB 1.340 39.936 39.000 -0.673 0.000 1.268 86 F HN -0.042 nan 8.300 nan 0.000 0.480 87 Q N 3.619 122.966 119.800 -0.755 0.000 2.337 87 Q HA 0.358 4.699 4.340 0.001 0.000 0.270 87 Q C 0.521 176.373 176.000 -0.246 0.000 1.002 87 Q CA 0.437 56.040 55.803 -0.333 0.000 0.888 87 Q CB 1.310 29.964 28.738 -0.141 0.000 1.222 87 Q HN 0.900 nan 8.270 nan 0.000 0.400 88 G N 1.041 109.914 108.800 0.121 0.000 2.582 88 G HA2 0.417 4.377 3.960 0.001 0.000 0.232 88 G HA3 0.417 4.377 3.960 0.001 0.000 0.232 88 G C -0.119 175.080 174.900 0.499 0.000 1.458 88 G CA -0.287 45.075 45.100 0.436 0.000 1.062 88 G HN 0.551 nan 8.290 nan 0.000 0.566 89 V N -1.879 118.338 119.914 0.505 0.000 2.997 89 V HA 0.791 4.912 4.120 0.001 0.000 0.311 89 V C -0.024 176.265 176.094 0.325 0.000 1.066 89 V CA -0.869 61.633 62.300 0.337 0.000 1.039 89 V CB 1.429 33.249 31.823 -0.004 0.000 1.081 89 V HN 0.675 nan 8.190 nan 0.000 0.467 90 I N 0.016 120.808 120.570 0.371 0.000 2.827 90 I HA 0.426 4.597 4.170 0.001 0.000 0.298 90 I C 0.920 177.220 176.117 0.305 0.000 1.235 90 I CA -0.564 60.922 61.300 0.309 0.000 1.021 90 I CB 2.440 40.659 38.000 0.365 0.000 1.259 90 I HN 0.915 nan 8.210 nan 0.000 0.427 91 E N 2.524 122.849 120.200 0.209 0.000 2.160 91 E HA -0.195 4.156 4.350 0.001 0.000 0.195 91 E C 1.474 178.137 176.600 0.105 0.000 0.991 91 E CA 2.324 58.818 56.400 0.157 0.000 0.810 91 E CB 0.094 29.853 29.700 0.098 0.000 0.742 91 E HN 0.620 nan 8.360 nan 0.000 0.466 92 S N -1.086 114.679 115.700 0.109 0.000 2.603 92 S HA 0.060 4.530 4.470 0.001 0.000 0.220 92 S C 1.165 175.782 174.600 0.029 0.000 0.967 92 S CA 0.054 58.290 58.200 0.060 0.000 0.920 92 S CB 0.041 63.285 63.200 0.072 0.000 0.773 92 S HN 0.176 nan 8.310 nan 0.000 0.529 93 R N 1.144 121.681 120.500 0.061 0.000 2.655 93 R HA 0.300 4.641 4.340 0.001 0.000 0.261 93 R C -0.987 175.350 176.300 0.062 0.000 1.624 93 R CA -0.288 55.818 56.100 0.011 0.000 1.655 93 R CB 0.283 30.541 30.300 -0.070 0.000 1.356 93 R HN 0.135 nan 8.270 nan 0.000 0.684 94 R N 1.453 121.892 120.500 -0.102 0.000 3.657 94 R HA 0.412 4.753 4.340 0.001 0.000 0.220 94 R C -0.884 175.209 176.300 -0.344 0.000 1.548 94 R CA 0.046 55.887 56.100 -0.431 0.000 1.465 94 R CB 1.156 31.122 30.300 -0.557 0.000 1.330 94 R HN 0.328 nan 8.270 nan 0.000 0.707 95 A N 1.661 124.422 122.820 -0.099 0.000 2.589 95 A HA 0.403 4.724 4.320 0.001 0.000 0.296 95 A C -0.740 176.943 177.584 0.165 0.000 1.062 95 A CA -0.837 51.206 52.037 0.009 0.000 0.686 95 A CB 1.096 20.137 19.000 0.070 0.000 1.282 95 A HN 0.381 nan 8.150 nan 0.000 0.404 96 L N 2.218 123.500 121.223 0.099 0.000 2.439 96 L HA 0.339 4.679 4.340 0.001 0.000 0.269 96 L C -1.279 175.568 176.870 -0.038 0.000 1.179 96 L CA -1.208 53.677 54.840 0.074 0.000 0.828 96 L CB 0.596 42.697 42.059 0.070 0.000 1.106 96 L HN 0.614 nan 8.230 nan 0.000 0.467 97 P HA 0.082 nan 4.420 nan 0.000 0.243 97 P C -0.139 176.899 177.300 -0.437 0.000 1.672 97 P CA 0.192 63.133 63.100 -0.266 0.000 1.000 97 P CB -0.057 31.491 31.700 -0.252 0.000 1.562 98 Y N -2.252 117.994 120.300 -0.090 0.000 2.524 98 Y HA 0.305 4.856 4.550 0.002 0.000 0.266 98 Y C 0.705 176.422 175.900 -0.304 0.000 1.180 98 Y CA -0.380 57.548 58.100 -0.285 0.000 1.244 98 Y CB 0.279 38.612 38.460 -0.210 0.000 1.125 98 Y HN 0.115 nan 8.280 nan 0.000 0.524 99 W N 2.676 123.779 121.300 -0.328 0.000 3.217 99 W HA 0.295 4.955 4.660 -0.000 0.000 0.323 99 W C -3.123 173.525 176.519 0.215 0.000 1.216 99 W CA -2.193 55.133 57.345 -0.033 0.000 1.194 99 W CB 2.641 32.134 29.460 0.055 0.000 1.397 99 W HN -0.241 nan 8.180 nan 0.000 0.537 100 P HA 0.005 nan 4.420 nan 0.000 0.276 100 P C 0.191 177.707 177.300 0.360 0.000 1.235 100 P CA 0.523 63.886 63.100 0.439 0.000 0.772 100 P CB 1.228 33.132 31.700 0.340 0.000 0.871 101 Q N 2.480 122.460 119.800 0.300 0.000 2.291 101 Q HA -0.128 4.213 4.340 0.001 0.000 0.206 101 Q C 1.457 177.554 176.000 0.163 0.000 0.976 101 Q CA 1.891 57.828 55.803 0.224 0.000 0.875 101 Q CB -0.286 28.549 28.738 0.163 0.000 0.927 101 Q HN 0.576 nan 8.270 nan 0.000 0.450 102 T N -2.155 112.478 114.554 0.131 0.000 3.072 102 T HA 0.070 4.420 4.350 0.001 0.000 0.266 102 T C 0.634 175.322 174.700 -0.019 0.000 1.127 102 T CA 0.224 62.355 62.100 0.052 0.000 1.107 102 T CB 0.060 68.958 68.868 0.051 0.000 0.910 102 T HN 0.080 nan 8.240 nan 0.000 0.513 103 L N 1.597 122.837 121.223 0.029 0.000 2.329 103 L HA 0.500 4.841 4.340 0.001 0.000 0.279 103 L C -2.550 174.469 176.870 0.248 0.000 1.014 103 L CA -2.929 51.933 54.840 0.037 0.000 0.814 103 L CB 1.790 43.795 42.059 -0.090 0.000 1.257 103 L HN -0.144 nan 8.230 nan 0.000 0.424 104 P HA 0.014 nan 4.420 nan 0.000 0.265 104 P C 0.768 178.137 177.300 0.115 0.000 1.187 104 P CA 0.033 63.194 63.100 0.102 0.000 0.766 104 P CB 0.600 32.331 31.700 0.052 0.000 0.820 105 L N 1.725 122.853 121.223 -0.157 0.000 2.362 105 L HA -0.129 4.211 4.340 0.001 0.000 0.219 105 L C 1.330 177.897 176.870 -0.504 0.000 1.134 105 L CA 1.337 55.799 54.840 -0.630 0.000 0.807 105 L CB -0.641 41.108 42.059 -0.516 0.000 0.927 105 L HN 0.451 nan 8.230 nan 0.000 0.447 106 D N -2.234 118.062 120.400 -0.173 0.000 2.368 106 D HA -0.015 4.626 4.640 0.001 0.000 0.218 106 D C 0.500 176.826 176.300 0.043 0.000 1.112 106 D CA -0.152 53.797 54.000 -0.084 0.000 0.834 106 D CB -0.459 40.302 40.800 -0.064 0.000 0.953 106 D HN -0.076 nan 8.370 nan 0.000 0.505 107 T N 2.954 117.607 114.554 0.165 0.000 2.902 107 T HA 0.166 4.517 4.350 0.001 0.000 0.301 107 T C -2.313 172.520 174.700 0.222 0.000 1.012 107 T CA -0.614 61.609 62.100 0.205 0.000 1.151 107 T CB 0.801 69.828 68.868 0.265 0.000 0.946 107 T HN 0.075 nan 8.240 nan 0.000 0.542 108 P HA 0.076 nan 4.420 nan 0.000 0.266 108 P C 1.158 178.533 177.300 0.126 0.000 1.195 108 P CA -0.404 62.761 63.100 0.109 0.000 0.768 108 P CB 0.350 32.088 31.700 0.063 0.000 0.838 109 I N 1.904 122.550 120.570 0.127 0.000 2.194 109 I HA -0.251 3.919 4.170 0.001 0.000 0.246 109 I C 1.412 177.559 176.117 0.050 0.000 1.093 109 I CA 1.890 63.247 61.300 0.095 0.000 1.355 109 I CB -1.124 36.907 38.000 0.051 0.000 1.046 109 I HN 0.409 nan 8.210 nan 0.000 0.413 110 D N 0.849 121.272 120.400 0.038 0.000 2.178 110 D HA -0.099 4.541 4.640 0.001 0.000 0.201 110 D C 2.253 178.582 176.300 0.048 0.000 0.980 110 D CA 1.470 55.492 54.000 0.036 0.000 0.842 110 D CB -0.024 40.792 40.800 0.027 0.000 0.948 110 D HN 0.346 nan 8.370 nan 0.000 0.472 111 A N 0.314 123.159 122.820 0.041 0.000 1.969 111 A HA -0.092 4.228 4.320 0.001 0.000 0.218 111 A C 2.444 180.029 177.584 0.001 0.000 1.169 111 A CA 0.906 52.960 52.037 0.029 0.000 0.635 111 A CB -0.484 18.530 19.000 0.023 0.000 0.810 111 A HN 0.147 nan 8.150 nan 0.000 0.445 112 V N -0.311 119.585 119.914 -0.031 0.000 2.358 112 V HA -0.213 3.908 4.120 0.001 0.000 0.246 112 V C 2.685 178.762 176.094 -0.029 0.000 1.047 112 V CA 2.396 64.602 62.300 -0.157 0.000 1.035 112 V CB -1.421 30.252 31.823 -0.250 0.000 0.658 112 V HN 0.569 nan 8.190 nan 0.000 0.452 113 T N 0.010 114.649 114.554 0.142 0.000 2.720 113 T HA -0.218 4.133 4.350 0.001 0.000 0.268 113 T C 1.641 176.507 174.700 0.277 0.000 1.037 113 T CA 1.860 64.159 62.100 0.332 0.000 1.144 113 T CB -0.416 68.577 68.868 0.208 0.000 0.864 113 T HN 0.510 nan 8.240 nan 0.000 0.444 114 D N 0.048 120.538 120.400 0.150 0.000 2.117 114 D HA -0.084 4.557 4.640 0.001 0.000 0.197 114 D C 1.738 178.098 176.300 0.100 0.000 0.987 114 D CA 0.970 55.042 54.000 0.119 0.000 0.829 114 D CB -0.550 40.301 40.800 0.084 0.000 0.961 114 D HN 0.484 nan 8.370 nan 0.000 0.460 115 Y N 0.605 120.848 120.300 -0.094 0.000 2.165 115 Y HA -0.327 4.223 4.550 0.001 0.000 0.286 115 Y C 2.049 177.867 175.900 -0.136 0.000 1.155 115 Y CA 1.594 59.594 58.100 -0.167 0.000 1.164 115 Y CB -0.423 37.852 38.460 -0.308 0.000 0.978 115 Y HN -0.077 nan 8.280 nan 0.000 0.513 116 Y N 0.286 120.495 120.300 -0.152 0.000 2.220 116 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 116 Y C 2.806 178.437 175.900 -0.449 0.000 1.129 116 Y CA 1.353 59.155 58.100 -0.497 0.000 1.161 116 Y CB -0.990 37.045 38.460 -0.708 0.000 0.997 116 Y HN 0.098 nan 8.280 nan 0.000 0.522 117 R N 0.558 121.047 120.500 -0.019 0.000 2.103 117 R HA -0.234 4.107 4.340 0.001 0.000 0.242 117 R C 1.801 178.106 176.300 0.009 0.000 1.142 117 R CA 2.175 58.305 56.100 0.050 0.000 0.960 117 R CB -0.443 29.969 30.300 0.185 0.000 0.858 117 R HN 0.373 nan 8.270 nan 0.000 0.439 118 D N -0.205 120.187 120.400 -0.014 0.000 2.097 118 D HA -0.127 4.514 4.640 0.001 0.000 0.197 118 D C 1.949 178.227 176.300 -0.036 0.000 0.984 118 D CA 1.339 55.326 54.000 -0.021 0.000 0.826 118 D CB 0.056 40.837 40.800 -0.032 0.000 0.973 118 D HN 0.157 nan 8.370 nan 0.000 0.460 119 R N -0.480 119.950 120.500 -0.117 0.000 2.096 119 R HA 0.007 4.348 4.340 0.001 0.000 0.235 119 R C 2.249 178.666 176.300 0.196 0.000 1.127 119 R CA 0.825 56.893 56.100 -0.053 0.000 0.968 119 R CB -0.265 29.907 30.300 -0.213 0.000 0.861 119 R HN 0.299 nan 8.270 nan 0.000 0.440 120 L N 1.058 122.320 121.223 0.065 0.000 2.610 120 L HA -0.039 4.302 4.340 0.001 0.000 0.232 120 L C 2.286 179.256 176.870 0.167 0.000 1.149 120 L CA 0.365 55.245 54.840 0.066 0.000 0.872 120 L CB -0.237 41.802 42.059 -0.034 0.000 0.992 120 L HN 0.252 nan 8.230 nan 0.000 0.447 121 S N -0.998 114.784 115.700 0.135 0.000 2.400 121 S HA -0.182 4.288 4.470 0.001 0.000 0.232 121 S C 1.778 176.467 174.600 0.147 0.000 1.025 121 S CA 1.563 59.838 58.200 0.123 0.000 0.993 121 S CB -0.716 62.531 63.200 0.078 0.000 0.808 121 S HN 0.541 nan 8.310 nan 0.000 0.478 122 T N -2.021 112.650 114.554 0.196 0.000 3.186 122 T HA 0.359 4.709 4.350 0.001 0.000 0.257 122 T C 0.031 174.834 174.700 0.171 0.000 1.029 122 T CA -0.771 61.439 62.100 0.184 0.000 0.916 122 T CB -0.876 68.098 68.868 0.176 0.000 1.041 122 T HN 0.239 nan 8.240 nan 0.000 0.562 123 F N 4.992 124.838 119.950 -0.174 0.000 2.608 123 F HA 0.297 4.826 4.527 0.002 0.000 0.380 123 F C -1.604 173.999 175.800 -0.327 0.000 1.083 123 F CA -2.171 55.464 58.000 -0.609 0.000 1.266 123 F CB 0.505 39.038 39.000 -0.779 0.000 1.076 123 F HN 0.100 nan 8.300 nan 0.000 0.574 124 P HA 0.098 nan 4.420 nan 0.000 0.274 124 P C -0.919 176.077 177.300 -0.507 0.000 1.237 124 P CA -0.462 62.308 63.100 -0.551 0.000 0.793 124 P CB 0.576 31.925 31.700 -0.583 0.000 0.977 125 T N 2.221 116.608 114.554 -0.278 0.000 2.799 125 T HA 0.307 4.657 4.350 0.001 0.000 0.296 125 T C 0.339 174.851 174.700 -0.313 0.000 0.947 125 T CA 0.150 62.133 62.100 -0.195 0.000 1.141 125 T CB -0.401 68.421 68.868 -0.077 0.000 0.891 125 T HN 0.182 nan 8.240 nan 0.000 0.533 126 L N 4.983 125.959 121.223 -0.411 0.000 2.319 126 L HA 0.537 4.878 4.340 0.001 0.000 0.267 126 L C -2.084 174.788 176.870 0.003 0.000 1.011 126 L CA -2.677 51.892 54.840 -0.451 0.000 0.818 126 L CB 1.347 42.681 42.059 -1.208 0.000 1.316 126 L HN 0.362 nan 8.230 nan 0.000 0.432 127 P HA 0.160 nan 4.420 nan 0.000 0.269 127 P C -0.711 176.861 177.300 0.455 0.000 1.215 127 P CA -0.340 62.899 63.100 0.231 0.000 0.780 127 P CB 0.598 32.396 31.700 0.163 0.000 0.898 128 A N 2.317 125.290 122.820 0.255 0.000 2.425 128 A HA 0.523 4.844 4.320 0.001 0.000 0.242 128 A C -0.201 177.460 177.584 0.129 0.000 1.077 128 A CA 0.036 52.128 52.037 0.091 0.000 0.781 128 A CB -0.591 18.391 19.000 -0.029 0.000 1.020 128 A HN 0.535 nan 8.150 nan 0.000 0.494 129 F N -0.170 119.779 119.950 -0.000 0.000 2.588 129 F HA 0.722 5.250 4.527 0.001 0.000 0.314 129 F C -0.367 175.383 175.800 -0.084 0.000 1.069 129 F CA -1.407 56.565 58.000 -0.047 0.000 0.931 129 F CB 1.286 40.226 39.000 -0.099 0.000 1.260 129 F HN 0.444 nan 8.300 nan 0.000 0.465 133 V N 1.664 121.582 119.914 0.008 0.000 2.686 133 V HA 0.244 4.365 4.120 0.001 0.000 0.295 133 V C 1.191 177.298 176.094 0.022 0.000 1.055 133 V CA 0.752 63.062 62.300 0.017 0.000 1.050 133 V CB 1.357 33.191 31.823 0.018 0.000 0.984 133 V HN 1.067 nan 8.190 nan 0.000 0.482 134 T N -0.278 114.292 114.554 0.028 0.000 2.986 134 T HA 0.447 4.798 4.350 0.001 0.000 0.264 134 T C 0.482 175.200 174.700 0.031 0.000 0.964 134 T CA 0.420 62.536 62.100 0.027 0.000 0.895 134 T CB 0.643 69.525 68.868 0.024 0.000 1.163 134 T HN 1.038 nan 8.240 nan 0.000 0.517 135 G N 0.509 109.332 108.800 0.039 0.000 2.677 135 G HA2 0.640 4.601 3.960 0.001 0.000 0.291 135 G HA3 0.640 4.601 3.960 0.001 0.000 0.291 135 G C -2.268 172.675 174.900 0.071 0.000 1.435 135 G CA -0.856 44.272 45.100 0.047 0.000 0.826 135 G HN 0.302 nan 8.290 nan 0.000 0.491 136 L N 0.332 121.615 121.223 0.100 0.000 2.408 136 L HA 0.698 5.038 4.340 0.001 0.000 0.268 136 L C -0.133 176.832 176.870 0.159 0.000 0.986 136 L CA -0.893 54.050 54.840 0.171 0.000 0.820 136 L CB 2.615 44.825 42.059 0.251 0.000 1.303 136 L HN 0.538 nan 8.230 nan 0.000 0.411 137 R N 2.183 122.791 120.500 0.180 0.000 2.867 137 R HA 0.395 4.736 4.340 0.001 0.000 0.268 137 R C -2.062 174.297 176.300 0.099 0.000 1.014 137 R CA -1.688 54.461 56.100 0.081 0.000 0.946 137 R CB 1.518 31.817 30.300 -0.001 0.000 1.208 137 R HN 0.217 nan 8.270 nan 0.000 0.477 138 P HA -0.171 nan 4.420 nan 0.000 0.218 138 P C 1.257 178.567 177.300 0.017 0.000 1.146 138 P CA 1.098 64.053 63.100 -0.241 0.000 0.813 138 P CB 0.199 31.477 31.700 -0.704 0.000 0.778 139 V N -5.332 114.552 119.914 -0.050 0.000 3.306 139 V HA 0.412 4.532 4.120 0.001 0.000 0.264 139 V C 0.934 177.023 176.094 -0.008 0.000 1.149 139 V CA 0.851 63.094 62.300 -0.095 0.000 1.143 139 V CB -0.979 30.726 31.823 -0.197 0.000 0.767 139 V HN 0.233 nan 8.190 nan 0.000 0.476 145 G N 0.296 109.043 108.800 -0.088 0.000 2.414 145 G HA2 0.267 4.228 3.960 0.001 0.000 0.236 145 G HA3 0.267 4.228 3.960 0.001 0.000 0.236 145 G C 1.002 175.891 174.900 -0.019 0.000 1.293 145 G CA 0.517 45.575 45.100 -0.071 0.000 0.869 145 G HN 0.642 nan 8.290 nan 0.000 0.556 146 A N 1.854 124.673 122.820 -0.003 0.000 1.940 146 A HA 0.154 4.475 4.320 0.001 0.000 0.219 146 A C 1.803 179.393 177.584 0.009 0.000 1.176 146 A CA 2.046 54.087 52.037 0.006 0.000 0.631 146 A CB -0.580 18.426 19.000 0.011 0.000 0.814 146 A HN 1.306 nan 8.150 nan 0.000 0.446 147 T N -6.130 108.432 114.554 0.013 0.000 2.916 147 T HA 0.666 5.017 4.350 0.001 0.000 0.292 147 T C 0.908 175.618 174.700 0.015 0.000 1.064 147 T CA -0.054 62.056 62.100 0.016 0.000 1.011 147 T CB 1.594 70.474 68.868 0.020 0.000 1.152 147 T HN 0.613 nan 8.240 nan 0.000 0.510 148 A N 0.163 122.994 122.820 0.017 0.000 1.978 148 A HA -0.083 4.237 4.320 0.001 0.000 0.220 148 A C 2.149 179.747 177.584 0.023 0.000 1.170 148 A CA 1.988 54.037 52.037 0.019 0.000 0.636 148 A CB -1.111 17.901 19.000 0.020 0.000 0.810 148 A HN 1.009 nan 8.150 nan 0.000 0.448 149 E N -0.107 120.109 120.200 0.026 0.000 2.110 149 E HA -0.226 4.124 4.350 0.001 0.000 0.193 149 E C 1.163 177.789 176.600 0.042 0.000 0.988 149 E CA 1.273 57.693 56.400 0.035 0.000 0.804 149 E CB -0.178 29.544 29.700 0.037 0.000 0.745 149 E HN 0.603 nan 8.360 nan 0.000 0.458 150 D N 0.940 121.363 120.400 0.039 0.000 2.149 150 D HA -0.172 4.469 4.640 0.001 0.000 0.198 150 D C 1.507 177.790 176.300 -0.029 0.000 0.990 150 D CA 1.004 55.028 54.000 0.040 0.000 0.839 150 D CB -0.211 40.614 40.800 0.041 0.000 0.948 150 D HN 0.277 nan 8.370 nan 0.000 0.460 151 D N 0.296 120.680 120.400 -0.027 0.000 2.123 151 D HA -0.129 4.512 4.640 0.001 0.000 0.196 151 D C 2.018 178.321 176.300 0.005 0.000 0.992 151 D CA 0.803 54.785 54.000 -0.028 0.000 0.833 151 D CB -0.281 40.529 40.800 0.017 0.000 0.954 151 D HN 0.056 nan 8.370 nan 0.000 0.455 152 S N -0.033 115.683 115.700 0.027 0.000 2.383 152 S HA -0.087 4.384 4.470 0.001 0.000 0.227 152 S C 2.169 176.804 174.600 0.058 0.000 1.026 152 S CA 0.480 58.706 58.200 0.044 0.000 0.981 152 S CB -0.173 63.051 63.200 0.041 0.000 0.818 152 S HN 0.163 nan 8.310 nan 0.000 0.472 153 I N 0.669 121.282 120.570 0.072 0.000 2.202 153 I HA -0.085 4.086 4.170 0.001 0.000 0.242 153 I C 2.404 178.630 176.117 0.182 0.000 1.091 153 I CA 1.051 62.445 61.300 0.157 0.000 1.368 153 I CB -0.449 37.693 38.000 0.236 0.000 1.058 153 I HN 0.235 nan 8.210 nan 0.000 0.410 154 V N 0.867 120.717 119.914 -0.106 0.000 2.515 154 V HA -0.217 3.904 4.120 0.001 0.000 0.250 154 V C 2.565 178.679 176.094 0.034 0.000 1.058 154 V CA 1.892 63.976 62.300 -0.359 0.000 1.064 154 V CB -0.261 30.920 31.823 -1.070 0.000 0.675 154 V HN 0.440 nan 8.190 nan 0.000 0.461 155 A N -0.245 122.624 122.820 0.081 0.000 1.933 155 A HA -0.160 4.160 4.320 0.001 0.000 0.218 155 A C 2.090 179.758 177.584 0.141 0.000 1.175 155 A CA 1.983 54.099 52.037 0.132 0.000 0.628 155 A CB -0.603 18.461 19.000 0.108 0.000 0.814 155 A HN 0.570 nan 8.150 nan 0.000 0.444 156 L N -1.533 119.761 121.223 0.119 0.000 2.056 156 L HA -0.075 4.265 4.340 0.001 0.000 0.207 156 L C 2.115 179.005 176.870 0.033 0.000 1.078 156 L CA 1.807 56.677 54.840 0.049 0.000 0.749 156 L CB -0.826 41.226 42.059 -0.012 0.000 0.901 156 L HN 0.546 nan 8.230 nan 0.000 0.433 157 W N 0.460 121.734 121.300 -0.044 0.000 2.318 157 W HA -0.205 4.456 4.660 0.002 0.000 0.313 157 W C 2.871 179.381 176.519 -0.014 0.000 1.221 157 W CA 2.115 59.423 57.345 -0.061 0.000 1.266 157 W CB -0.395 29.099 29.460 0.057 0.000 1.150 157 W HN 0.058 nan 8.180 nan 0.000 0.496 158 R N -0.347 120.370 120.500 0.361 0.000 2.075 158 R HA -0.134 4.207 4.340 0.001 0.000 0.232 158 R C 1.690 178.183 176.300 0.321 0.000 1.126 158 R CA 1.600 57.922 56.100 0.370 0.000 0.963 158 R CB -0.613 29.820 30.300 0.222 0.000 0.858 158 R HN 0.093 nan 8.270 nan 0.000 0.435 159 D N -0.366 120.191 120.400 0.262 0.000 2.144 159 D HA -0.104 4.537 4.640 0.001 0.000 0.199 159 D C 1.727 178.052 176.300 0.042 0.000 0.984 159 D CA 1.448 55.569 54.000 0.203 0.000 0.834 159 D CB -0.223 40.657 40.800 0.133 0.000 0.955 159 D HN 0.176 nan 8.370 nan 0.000 0.465 160 T N 0.390 114.921 114.554 -0.038 0.000 2.777 160 T HA -0.099 4.251 4.350 0.001 0.000 0.266 160 T C 1.737 176.470 174.700 0.056 0.000 1.040 160 T CA 0.542 62.579 62.100 -0.105 0.000 1.141 160 T CB -0.365 68.245 68.868 -0.430 0.000 0.868 160 T HN 0.042 nan 8.240 nan 0.000 0.444 161 F N 1.952 121.897 119.950 -0.009 0.000 2.161 161 F HA 0.028 4.556 4.527 0.002 0.000 0.300 161 F C 2.642 178.083 175.800 -0.599 0.000 1.089 161 F CA 0.358 58.143 58.000 -0.357 0.000 1.282 161 F CB -1.079 37.350 39.000 -0.951 0.000 1.010 161 F HN 0.144 nan 8.300 nan 0.000 0.485 162 A N -0.119 122.471 122.820 -0.382 0.000 1.933 162 A HA -0.196 4.125 4.320 0.001 0.000 0.218 162 A C 2.047 179.586 177.584 -0.076 0.000 1.175 162 A CA 2.032 53.933 52.037 -0.227 0.000 0.628 162 A CB -0.788 18.146 19.000 -0.110 0.000 0.814 162 A HN 0.273 nan 8.150 nan 0.000 0.444 163 D N -0.825 119.563 120.400 -0.019 0.000 2.097 163 D HA -0.114 4.526 4.640 0.001 0.000 0.195 163 D C 1.587 177.846 176.300 -0.068 0.000 0.989 163 D CA 1.162 55.135 54.000 -0.046 0.000 0.827 163 D CB -0.432 40.318 40.800 -0.084 0.000 0.966 163 D HN 0.479 nan 8.370 nan 0.000 0.456 164 F N -0.345 119.568 119.950 -0.062 0.000 2.186 164 F HA -0.024 4.504 4.527 0.001 0.000 0.299 164 F C 2.184 177.873 175.800 -0.184 0.000 1.090 164 F CA 0.696 58.636 58.000 -0.100 0.000 1.307 164 F CB -0.490 38.480 39.000 -0.050 0.000 1.019 164 F HN -0.086 nan 8.300 nan 0.000 0.489 165 F N -0.385 119.466 119.950 -0.166 0.000 2.456 165 F HA 0.186 4.713 4.527 0.000 0.000 0.298 165 F C 2.033 177.829 175.800 -0.006 0.000 1.104 165 F CA 0.935 58.746 58.000 -0.314 0.000 1.435 165 F CB -0.482 38.112 39.000 -0.677 0.000 1.078 165 F HN 0.045 nan 8.300 nan 0.000 0.546 166 G N 0.035 108.900 108.800 0.109 0.000 2.160 166 G HA2 -0.300 3.660 3.960 0.001 0.000 0.244 166 G HA3 -0.300 3.660 3.960 0.001 0.000 0.244 166 G C -0.387 174.686 174.900 0.288 0.000 1.022 166 G CA 0.334 45.547 45.100 0.188 0.000 0.741 166 G HN 0.552 nan 8.290 nan 0.000 0.508 167 Y N -2.653 117.833 120.300 0.310 0.000 2.689 167 Y HA 0.837 5.388 4.550 0.001 0.000 0.333 167 Y C -0.552 175.507 175.900 0.266 0.000 1.208 167 Y CA -1.748 56.510 58.100 0.263 0.000 1.055 167 Y CB 0.760 39.404 38.460 0.307 0.000 1.304 167 Y HN 0.567 nan 8.280 nan 0.000 0.455 168 R N 0.376 121.143 120.500 0.444 0.000 2.548 168 R HA 0.493 4.834 4.340 0.001 0.000 0.280 168 R C -1.655 174.855 176.300 0.351 0.000 1.061 168 R CA -0.843 55.448 56.100 0.318 0.000 0.915 168 R CB 1.426 31.691 30.300 -0.058 0.000 1.210 168 R HN 0.943 nan 8.270 nan 0.000 0.442 169 H N 2.284 121.471 119.070 0.194 0.000 2.745 169 H HA 0.041 4.597 4.556 0.001 0.000 0.373 169 H C -1.550 173.831 175.328 0.090 0.000 1.226 169 H CA -1.957 54.129 56.048 0.063 0.000 1.435 169 H CB 1.003 30.856 29.762 0.151 0.000 1.461 169 H HN 0.402 nan 8.280 nan 0.000 0.616 170 P HA -0.189 nan 4.420 nan 0.000 0.217 170 P C 0.731 178.132 177.300 0.168 0.000 1.148 170 P CA 1.568 64.747 63.100 0.132 0.000 0.828 170 P CB 0.074 31.834 31.700 0.100 0.000 0.783 171 D N -2.401 118.125 120.400 0.210 0.000 2.325 171 D HA -0.083 4.558 4.640 0.001 0.000 0.234 171 D C 1.409 177.826 176.300 0.193 0.000 1.122 171 D CA -0.076 54.029 54.000 0.175 0.000 0.850 171 D CB -1.219 39.674 40.800 0.156 0.000 0.921 171 D HN 0.244 nan 8.370 nan 0.000 0.513 172 H N 1.029 120.177 119.070 0.130 0.000 2.321 172 H HA -0.166 4.391 4.556 0.001 0.000 0.295 172 H C 0.856 176.244 175.328 0.100 0.000 1.102 172 H CA 2.460 58.566 56.048 0.096 0.000 1.266 172 H CB 0.227 30.055 29.762 0.110 0.000 1.363 172 H HN 0.001 nan 8.280 nan 0.000 0.492 173 D N -1.089 119.413 120.400 0.170 0.000 2.347 173 D HA -0.035 4.605 4.640 0.001 0.000 0.213 173 D C 1.109 177.448 176.300 0.065 0.000 0.985 173 D CA 1.356 55.424 54.000 0.112 0.000 0.879 173 D CB 0.079 40.972 40.800 0.155 0.000 0.919 173 D HN 0.593 nan 8.370 nan 0.000 0.526 174 T N -2.368 112.223 114.554 0.062 0.000 3.228 174 T HA 0.068 4.419 4.350 0.001 0.000 0.278 174 T C 0.364 175.059 174.700 -0.008 0.000 1.014 174 T CA -0.719 61.400 62.100 0.031 0.000 0.904 174 T CB -0.680 68.204 68.868 0.027 0.000 1.110 174 T HN -0.082 nan 8.240 nan 0.000 0.541 175 Y N 2.975 123.175 120.300 -0.168 0.000 2.717 175 Y HA 0.183 4.734 4.550 0.001 0.000 0.330 175 Y C 0.553 176.260 175.900 -0.323 0.000 1.217 175 Y CA -0.641 57.286 58.100 -0.289 0.000 1.506 175 Y CB 0.416 38.585 38.460 -0.485 0.000 1.268 175 Y HN 0.350 nan 8.280 nan 0.000 0.561 176 E N 6.711 126.365 120.200 -0.910 0.000 2.089 176 E HA 0.202 4.553 4.350 0.001 0.000 0.284 176 E C -1.232 174.899 176.600 -0.781 0.000 1.023 176 E CA -0.553 55.471 56.400 -0.626 0.000 0.819 176 E CB 0.220 29.686 29.700 -0.390 0.000 1.076 176 E HN 0.537 nan 8.360 nan 0.000 0.396 177 F N 4.936 124.725 119.950 -0.268 0.000 2.518 177 F HA 0.155 4.682 4.527 0.001 0.000 0.359 177 F C 0.935 176.736 175.800 0.003 0.000 1.118 177 F CA 0.485 58.439 58.000 -0.077 0.000 1.287 177 F CB 0.546 39.548 39.000 0.003 0.000 1.132 177 F HN 0.478 nan 8.300 nan 0.000 0.587 178 H N 1.135 120.233 119.070 0.047 0.000 3.003 178 H HA 0.510 5.066 4.556 0.001 0.000 0.327 178 H C -1.735 173.546 175.328 -0.077 0.000 1.353 178 H CA -1.170 54.852 56.048 -0.044 0.000 1.142 178 H CB 0.945 30.634 29.762 -0.122 0.000 1.864 178 H HN 0.529 nan 8.280 nan 0.000 0.529 179 I N 1.975 122.510 120.570 -0.059 0.000 2.362 179 I HA 0.155 4.326 4.170 0.001 0.000 0.289 179 I C 0.029 176.083 176.117 -0.105 0.000 0.994 179 I CA -0.504 60.687 61.300 -0.182 0.000 1.158 179 I CB 1.918 39.831 38.000 -0.144 0.000 1.315 179 I HN 0.505 nan 8.210 nan 0.000 0.451 180 T N 7.170 121.613 114.554 -0.185 0.000 2.814 180 T HA 0.271 4.621 4.350 0.001 0.000 0.297 180 T C 1.256 175.872 174.700 -0.140 0.000 0.956 180 T CA -0.081 61.924 62.100 -0.158 0.000 1.123 180 T CB 0.871 69.597 68.868 -0.236 0.000 0.902 180 T HN 0.430 nan 8.240 nan 0.000 0.528 181 L N 2.348 123.515 121.223 -0.095 0.000 2.408 181 L HA 0.221 4.562 4.340 0.001 0.000 0.215 181 L C 1.246 178.065 176.870 -0.085 0.000 1.081 181 L CA 0.070 54.894 54.840 -0.026 0.000 0.840 181 L CB 0.162 42.217 42.059 -0.005 0.000 1.002 181 L HN 0.711 nan 8.230 nan 0.000 0.468 182 S N -2.456 113.106 115.700 -0.231 0.000 2.615 182 S HA 0.510 4.981 4.470 0.001 0.000 0.269 182 S C -1.466 172.925 174.600 -0.348 0.000 1.161 182 S CA -0.774 57.225 58.200 -0.335 0.000 0.817 182 S CB 1.381 64.088 63.200 -0.822 0.000 1.131 182 S HN -0.020 nan 8.310 nan 0.000 0.467 183 Y N 0.499 120.679 120.300 -0.200 0.000 2.409 183 Y HA 0.557 5.108 4.550 0.001 0.000 0.339 183 Y C 0.275 175.939 175.900 -0.393 0.000 1.033 183 Y CA -1.248 56.721 58.100 -0.219 0.000 1.094 183 Y CB 1.209 39.544 38.460 -0.209 0.000 1.210 183 Y HN 0.534 nan 8.280 nan 0.000 0.456 184 I N 3.835 124.307 120.570 -0.163 0.000 2.517 184 I HA -0.027 4.144 4.170 0.001 0.000 0.285 184 I C 0.752 176.647 176.117 -0.369 0.000 1.106 184 I CA 0.276 61.406 61.300 -0.283 0.000 1.402 184 I CB 0.585 38.385 38.000 -0.334 0.000 1.399 184 I HN 0.617 nan 8.210 nan 0.000 0.535 185 V N 4.830 124.513 119.914 -0.386 0.000 2.575 185 V HA -0.004 4.117 4.120 0.001 0.000 0.242 185 V C 0.925 176.863 176.094 -0.259 0.000 1.045 185 V CA 0.974 63.096 62.300 -0.296 0.000 1.065 185 V CB -0.030 31.620 31.823 -0.288 0.000 0.717 185 V HN 0.894 nan 8.190 nan 0.000 0.467 186 S N -2.019 113.514 115.700 -0.280 0.000 2.540 186 S HA 0.541 5.012 4.470 0.001 0.000 0.275 186 S C -1.224 173.260 174.600 -0.194 0.000 1.123 186 S CA -0.977 57.041 58.200 -0.304 0.000 0.907 186 S CB 0.936 64.066 63.200 -0.116 0.000 1.081 186 S HN 0.291 nan 8.310 nan 0.000 0.476 187 W N 1.287 122.590 121.300 0.005 0.000 2.137 187 W HA 0.432 5.094 4.660 0.004 0.000 0.344 187 W C -0.129 176.505 176.519 0.192 0.000 1.286 187 W CA -0.654 56.693 57.345 0.004 0.000 1.240 187 W CB 0.302 29.709 29.460 -0.089 0.000 1.141 187 W HN 0.449 nan 8.180 nan 0.000 0.579 188 F N 2.107 122.126 119.950 0.116 0.000 2.396 188 F HA 0.134 4.661 4.527 0.000 0.000 0.343 188 F C 0.970 176.783 175.800 0.022 0.000 1.104 188 F CA -1.419 56.577 58.000 -0.007 0.000 1.161 188 F CB 0.237 39.157 39.000 -0.132 0.000 1.146 188 F HN 0.189 nan 8.300 nan 0.000 0.522 189 E N 5.199 125.489 120.200 0.149 0.000 2.414 189 E HA 0.015 4.366 4.350 0.001 0.000 0.263 189 E C -1.527 175.134 176.600 0.101 0.000 1.000 189 E CA -1.295 55.162 56.400 0.094 0.000 0.914 189 E CB 0.436 30.162 29.700 0.045 0.000 0.948 189 E HN 0.262 nan 8.360 nan 0.000 0.444 190 P HA -0.176 nan 4.420 nan 0.000 0.219 190 P C 1.188 178.531 177.300 0.072 0.000 1.146 190 P CA 1.068 64.208 63.100 0.066 0.000 0.808 190 P CB 0.339 32.060 31.700 0.036 0.000 0.779 191 E N -0.129 120.108 120.200 0.061 0.000 2.097 191 E HA -0.224 4.127 4.350 0.001 0.000 0.196 191 E C 1.672 178.322 176.600 0.083 0.000 1.000 191 E CA 1.917 58.352 56.400 0.058 0.000 0.804 191 E CB -0.239 29.486 29.700 0.042 0.000 0.740 191 E HN 0.350 nan 8.360 nan 0.000 0.454 192 C N -0.722 118.645 119.300 0.111 0.000 2.618 192 C HA 0.254 4.715 4.460 0.001 0.000 0.264 192 C C 2.277 177.436 174.990 0.283 0.000 1.334 192 C CA -0.559 58.567 59.018 0.180 0.000 1.731 192 C CB -1.075 26.775 27.740 0.183 0.000 1.852 192 C HN 0.302 nan 8.230 nan 0.000 0.566 193 L N 1.252 122.602 121.223 0.212 0.000 2.056 193 L HA 0.005 4.346 4.340 0.001 0.000 0.207 193 L C -0.062 176.930 176.870 0.203 0.000 1.078 193 L CA 1.566 56.538 54.840 0.220 0.000 0.749 193 L CB -1.848 40.288 42.059 0.129 0.000 0.901 193 L HN 0.176 nan 8.230 nan 0.000 0.433 194 P HA -0.191 nan 4.420 nan 0.000 0.216 194 P C 1.496 178.861 177.300 0.108 0.000 1.150 194 P CA 1.301 64.464 63.100 0.104 0.000 0.837 194 P CB -0.073 31.669 31.700 0.070 0.000 0.786 195 R N -1.303 119.268 120.500 0.119 0.000 2.066 195 R HA -0.146 4.195 4.340 0.001 0.000 0.232 195 R C 2.014 178.342 176.300 0.047 0.000 1.131 195 R CA 1.602 57.738 56.100 0.059 0.000 0.955 195 R CB -0.990 29.328 30.300 0.031 0.000 0.851 195 R HN 0.109 nan 8.270 nan 0.000 0.432 196 W N 1.231 122.548 121.300 0.029 0.000 2.338 196 W HA -0.190 4.470 4.660 -0.000 0.000 0.304 196 W C 2.590 179.109 176.519 -0.000 0.000 1.212 196 W CA 1.615 58.969 57.345 0.014 0.000 1.264 196 W CB -0.483 29.012 29.460 0.059 0.000 1.142 196 W HN 0.278 nan 8.180 nan 0.000 0.512 197 Q N 0.704 120.644 119.800 0.234 0.000 2.084 197 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 197 Q C 1.361 177.412 176.000 0.086 0.000 0.978 197 Q CA 1.563 57.449 55.803 0.139 0.000 0.844 197 Q CB -0.812 27.988 28.738 0.105 0.000 0.898 197 Q HN 0.111 nan 8.270 nan 0.000 0.426 201 D N 1.217 121.664 120.400 0.078 0.000 2.097 201 D HA -0.198 4.443 4.640 0.001 0.000 0.195 201 D C 1.700 178.032 176.300 0.054 0.000 0.989 201 D CA 1.818 55.855 54.000 0.061 0.000 0.827 201 D CB 0.210 41.038 40.800 0.046 0.000 0.966 201 D HN 0.426 nan 8.370 nan 0.000 0.456 202 E N 0.415 120.643 120.200 0.046 0.000 2.072 202 E HA -0.168 4.182 4.350 0.001 0.000 0.191 202 E C 1.664 178.293 176.600 0.048 0.000 0.985 202 E CA 0.877 57.298 56.400 0.036 0.000 0.801 202 E CB 0.248 29.961 29.700 0.022 0.000 0.750 202 E HN 0.085 nan 8.360 nan 0.000 0.452 203 E N 0.555 120.799 120.200 0.073 0.000 2.152 203 E HA -0.153 4.197 4.350 0.001 0.000 0.192 203 E C 2.153 178.803 176.600 0.083 0.000 0.983 203 E CA 0.376 56.830 56.400 0.090 0.000 0.818 203 E CB -0.269 29.525 29.700 0.157 0.000 0.758 203 E HN 0.273 nan 8.360 nan 0.000 0.467 204 L N 1.724 123.002 121.223 0.093 0.000 2.017 204 L HA -0.188 4.153 4.340 0.001 0.000 0.208 204 L C 2.275 179.174 176.870 0.048 0.000 1.073 204 L CA 1.948 56.832 54.840 0.075 0.000 0.745 204 L CB -0.473 41.632 42.059 0.077 0.000 0.894 204 L HN -0.073 nan 8.230 nan 0.000 0.432 205 E N 0.187 120.412 120.200 0.042 0.000 2.051 205 E HA -0.276 4.074 4.350 0.001 0.000 0.192 205 E C 2.303 178.918 176.600 0.024 0.000 0.991 205 E CA 1.814 58.231 56.400 0.030 0.000 0.799 205 E CB -0.303 29.412 29.700 0.026 0.000 0.748 205 E HN 0.526 nan 8.360 nan 0.000 0.449 206 K N -0.354 120.062 120.400 0.026 0.000 2.063 206 K HA -0.167 4.154 4.320 0.001 0.000 0.208 206 K C 2.146 178.755 176.600 0.015 0.000 1.048 206 K CA 1.389 57.687 56.287 0.019 0.000 0.928 206 K CB -0.287 32.225 32.500 0.019 0.000 0.713 206 K HN 0.210 nan 8.250 nan 0.000 0.442 207 L N 1.583 122.818 121.223 0.019 0.000 2.056 207 L HA -0.103 4.238 4.340 0.001 0.000 0.207 207 L C 2.174 179.050 176.870 0.010 0.000 1.078 207 L CA 1.538 56.385 54.840 0.011 0.000 0.749 207 L CB -0.350 41.717 42.059 0.014 0.000 0.901 207 L HN 0.097 nan 8.230 nan 0.000 0.433 208 R N -1.281 119.229 120.500 0.015 0.000 2.096 208 R HA -0.119 4.221 4.340 0.001 0.000 0.235 208 R C 2.098 178.403 176.300 0.009 0.000 1.127 208 R CA 1.484 57.592 56.100 0.013 0.000 0.968 208 R CB -0.472 29.838 30.300 0.017 0.000 0.861 208 R HN 0.316 nan 8.270 nan 0.000 0.440 209 V N 0.471 120.390 119.914 0.009 0.000 2.379 209 V HA -0.153 3.968 4.120 0.001 0.000 0.245 209 V C 2.305 178.401 176.094 0.003 0.000 1.044 209 V CA 1.887 64.191 62.300 0.006 0.000 1.036 209 V CB -0.442 31.385 31.823 0.007 0.000 0.664 209 V HN 0.382 nan 8.190 nan 0.000 0.453 210 A N -0.478 122.343 122.820 0.002 0.000 2.014 210 A HA 0.384 4.704 4.320 0.001 0.000 0.218 210 A C 1.514 179.097 177.584 -0.003 0.000 1.163 210 A CA 1.320 53.356 52.037 -0.001 0.000 0.652 210 A CB -0.185 18.814 19.000 -0.002 0.000 0.808 210 A HN 0.713 nan 8.150 nan 0.000 0.449 211 A N -0.547 122.271 122.820 -0.003 0.000 3.266 211 A HA 0.573 4.894 4.320 0.001 0.000 0.310 211 A C -1.816 175.767 177.584 -0.003 0.000 1.066 211 A CA -0.786 51.248 52.037 -0.005 0.000 0.839 211 A CB 0.523 19.518 19.000 -0.008 0.000 1.192 211 A HN 0.145 nan 8.150 nan 0.000 0.496 212 P HA -0.031 nan 4.420 nan 0.000 0.223 212 P C 0.613 177.912 177.300 -0.001 0.000 1.151 212 P CA 1.043 64.143 63.100 0.000 0.000 0.787 212 P CB 0.354 32.055 31.700 0.001 0.000 0.788 213 V N 0.591 120.502 119.914 -0.005 0.000 2.769 213 V HA 0.351 4.471 4.120 0.001 0.000 0.312 213 V C -0.634 175.452 176.094 -0.013 0.000 1.061 213 V CA -1.302 60.993 62.300 -0.009 0.000 0.931 213 V CB 2.034 33.850 31.823 -0.012 0.000 1.010 213 V HN -0.271 nan 8.190 nan 0.000 0.433 214 I N 5.441 126.002 120.570 -0.016 0.000 2.282 214 I HA 0.306 4.477 4.170 0.001 0.000 0.290 214 I C 0.564 176.663 176.117 -0.030 0.000 1.090 214 I CA 0.317 61.604 61.300 -0.021 0.000 1.231 214 I CB 0.499 38.486 38.000 -0.020 0.000 1.434 214 I HN 0.801 nan 8.210 nan 0.000 0.487 218 P HA 0.192 nan 4.420 nan 0.000 0.270 218 P C -2.491 174.802 177.300 -0.011 0.000 1.223 218 P CA -1.114 61.939 63.100 -0.079 0.000 0.785 218 P CB -0.158 31.552 31.700 0.018 0.000 0.923 219 P HA 0.228 nan 4.420 nan 0.000 0.266 219 P C -0.990 176.505 177.300 0.325 0.000 1.195 219 P CA 0.459 63.646 63.100 0.146 0.000 0.768 219 P CB 0.369 32.153 31.700 0.140 0.000 0.838 220 A N 3.078 126.041 122.820 0.239 0.000 2.455 220 A HA 0.554 4.875 4.320 0.001 0.000 0.300 220 A C -1.327 176.381 177.584 0.208 0.000 1.040 220 A CA -0.557 51.553 52.037 0.122 0.000 0.697 220 A CB 0.688 19.712 19.000 0.040 0.000 1.265 220 A HN 0.423 nan 8.150 nan 0.000 0.407 221 F N 2.341 122.314 119.950 0.038 0.000 2.467 221 F HA 0.547 5.076 4.527 0.003 0.000 0.362 221 F C -0.113 175.737 175.800 0.083 0.000 1.090 221 F CA -0.656 57.417 58.000 0.122 0.000 1.202 221 F CB 0.255 39.358 39.000 0.172 0.000 1.113 221 F HN 0.605 nan 8.300 nan 0.000 0.541 222 C N 5.478 124.509 119.300 -0.449 0.000 2.889 222 C HA 0.608 5.068 4.460 0.001 0.000 0.307 222 C C -0.437 174.325 174.990 -0.379 0.000 1.251 222 C CA -0.876 57.972 59.018 -0.283 0.000 1.593 222 C CB 1.773 29.536 27.740 0.039 0.000 2.104 222 C HN 0.847 nan 8.230 nan 0.000 0.476 223 E N 0.825 120.902 120.200 -0.205 0.000 2.263 223 E HA 0.846 5.197 4.350 0.001 0.000 0.264 223 E C -1.420 175.163 176.600 -0.028 0.000 0.923 223 E CA -0.407 55.884 56.400 -0.181 0.000 0.802 223 E CB 1.851 31.431 29.700 -0.199 0.000 1.228 223 E HN 0.619 nan 8.360 nan 0.000 0.417 224 F N -0.913 118.962 119.950 -0.125 0.000 2.631 224 F HA 0.445 4.971 4.527 -0.001 0.000 0.308 224 F C 0.273 175.987 175.800 -0.144 0.000 1.097 224 F CA -1.157 56.692 58.000 -0.251 0.000 0.952 224 F CB 1.673 40.331 39.000 -0.570 0.000 1.307 224 F HN 0.556 nan 8.300 nan 0.000 0.450 225 K N -0.350 120.078 120.400 0.047 0.000 2.352 225 K HA 0.340 4.660 4.320 0.001 0.000 0.194 225 K C -0.933 175.746 176.600 0.131 0.000 1.038 225 K CA 0.830 57.142 56.287 0.042 0.000 1.023 225 K CB 0.003 32.516 32.500 0.021 0.000 0.840 225 K HN 0.830 nan 8.250 nan 0.000 0.519 229 H N -0.375 118.505 119.070 -0.318 0.000 3.123 229 H HA 0.449 5.009 4.556 0.007 0.000 0.346 229 H C -2.118 172.921 175.328 -0.482 0.000 1.138 229 H CA -0.609 55.324 56.048 -0.191 0.000 1.273 229 H CB 0.716 30.430 29.762 -0.079 0.000 1.926 229 H HN -0.111 nan 8.280 nan 0.000 0.524 230 F N 3.695 123.385 119.950 -0.432 0.000 2.500 230 F HA 0.306 4.836 4.527 0.004 0.000 0.349 230 F C 0.001 175.589 175.800 -0.355 0.000 1.127 230 F CA -0.812 57.048 58.000 -0.233 0.000 0.998 230 F CB 1.515 40.402 39.000 -0.188 0.000 1.237 230 F HN 0.296 nan 8.300 nan 0.000 0.439 231 K N 3.895 124.212 120.400 -0.139 0.000 2.276 231 K HA 0.228 4.548 4.320 0.001 0.000 0.285 231 K C -0.214 176.361 176.600 -0.043 0.000 1.062 231 K CA -0.318 55.913 56.287 -0.093 0.000 0.918 231 K CB 0.618 33.122 32.500 0.005 0.000 1.055 231 K HN 0.617 nan 8.250 nan 0.000 0.477 232 E N 4.795 124.971 120.200 -0.040 0.000 2.324 232 E HA 0.005 4.356 4.350 0.001 0.000 0.271 232 E C 0.357 176.932 176.600 -0.040 0.000 1.028 232 E CA -0.019 56.361 56.400 -0.032 0.000 0.890 232 E CB 0.857 30.539 29.700 -0.029 0.000 1.004 232 E HN 0.609 nan 8.360 nan 0.000 0.431 233 L N 2.043 123.236 121.223 -0.049 0.000 2.445 233 L HA 0.179 4.519 4.340 0.001 0.000 0.207 233 L C 0.152 177.026 176.870 0.006 0.000 1.053 233 L CA 0.232 55.069 54.840 -0.005 0.000 0.841 233 L CB 0.599 42.668 42.059 0.017 0.000 1.074 233 L HN 0.240 nan 8.230 nan 0.000 0.479 234 V N 1.043 120.942 119.914 -0.024 0.000 2.482 234 V HA 0.353 4.474 4.120 0.001 0.000 0.295 234 V C -0.401 175.397 176.094 -0.492 0.000 1.026 234 V CA -0.639 61.538 62.300 -0.206 0.000 0.856 234 V CB 2.314 34.014 31.823 -0.205 0.000 1.001 234 V HN -0.177 nan 8.190 nan 0.000 0.424 235 V N 5.127 124.807 119.914 -0.390 0.000 2.439 235 V HA 0.437 4.557 4.120 0.001 0.000 0.282 235 V C -0.374 175.510 176.094 -0.350 0.000 1.039 235 V CA -0.275 61.831 62.300 -0.323 0.000 0.913 235 V CB 1.363 33.123 31.823 -0.104 0.000 0.983 235 V HN 0.728 nan 8.190 nan 0.000 0.460 236 F N 4.186 124.248 119.950 0.187 0.000 2.508 236 F HA 0.338 4.866 4.527 0.002 0.000 0.329 236 F C 0.621 176.587 175.800 0.277 0.000 1.198 236 F CA -1.297 56.871 58.000 0.280 0.000 1.268 236 F CB -0.268 39.019 39.000 0.478 0.000 1.584 236 F HN 0.620 nan 8.300 nan 0.000 0.570 237 D N 0.000 120.554 120.400 0.257 0.000 6.856 237 D HA 0.000 4.641 4.640 0.001 0.000 0.175 237 D CA 0.000 54.107 54.000 0.178 0.000 0.868 237 D CB 0.000 40.851 40.800 0.086 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683