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 1e06_1_B DATA FIRST_RESID 11 DATA SEQUENCE ELSGKWITSY IGSSDLEKIG ENAPFQVFMR SIEFDDKESK VYLNFFSKEN DATA SEQUENCE GIcEEFSLIG TKQEGNTYDV NYAGNNKFVV SYASETALII SNINVDEEGD DATA SEQUENCE KTIMTGLLGK GTDIEDQDLE KFKEVTRENG IPEENIVNII ERDDcPA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.709 176.600 0.181 0.000 1.382 11 E CA 0.000 56.466 56.400 0.110 0.000 0.976 11 E CB 0.000 29.745 29.700 0.075 0.000 0.812 12 L N -1.576 119.780 121.223 0.221 0.000 2.779 12 L HA 0.489 4.832 4.340 0.005 0.000 0.239 12 L C 0.130 177.360 176.870 0.599 0.000 1.245 12 L CA 0.023 55.092 54.840 0.381 0.000 1.064 12 L CB 0.485 42.617 42.059 0.123 0.000 1.350 12 L HN 0.015 nan 8.230 nan 0.000 0.455 13 S N -0.139 115.860 115.700 0.498 0.000 2.756 13 S HA 0.868 5.341 4.470 0.005 0.000 0.303 13 S C -0.130 174.639 174.600 0.281 0.000 1.135 13 S CA 0.178 58.672 58.200 0.489 0.000 1.066 13 S CB 1.137 64.564 63.200 0.379 0.000 1.008 13 S HN 0.776 nan 8.310 nan 0.000 0.482 14 G N 3.384 112.340 108.800 0.259 0.000 2.392 14 G HA2 0.237 4.201 3.960 0.005 0.000 0.260 14 G HA3 0.237 4.201 3.960 0.005 0.000 0.260 14 G C -1.547 173.299 174.900 -0.089 0.000 1.226 14 G CA -0.822 44.277 45.100 -0.002 0.000 0.913 14 G HN 0.684 nan 8.290 nan 0.000 0.483 15 K N 0.138 120.398 120.400 -0.234 0.000 2.338 15 K HA 0.381 4.704 4.320 0.005 0.000 0.290 15 K C -1.354 175.033 176.600 -0.354 0.000 1.069 15 K CA -0.312 55.871 56.287 -0.174 0.000 0.941 15 K CB 0.273 32.696 32.500 -0.128 0.000 1.023 15 K HN 0.383 nan 8.250 nan 0.000 0.477 16 W N 5.223 126.553 121.300 0.051 0.000 2.785 16 W HA 0.415 5.078 4.660 0.006 0.000 0.333 16 W C -0.560 175.991 176.519 0.054 0.000 1.062 16 W CA -0.971 56.403 57.345 0.049 0.000 1.233 16 W CB 1.253 30.739 29.460 0.044 0.000 1.413 16 W HN 0.222 nan 8.180 nan 0.000 0.489 17 I N 2.019 122.762 120.570 0.288 0.000 2.603 17 I HA 0.355 4.528 4.170 0.005 0.000 0.300 17 I C 0.308 176.524 176.117 0.165 0.000 1.017 17 I CA -1.041 60.376 61.300 0.196 0.000 1.098 17 I CB 1.460 39.539 38.000 0.132 0.000 1.279 17 I HN 0.273 nan 8.210 nan 0.000 0.437 18 T N 3.698 118.321 114.554 0.115 0.000 2.884 18 T HA 0.273 4.626 4.350 0.005 0.000 0.298 18 T C 1.057 175.758 174.700 0.000 0.000 0.998 18 T CA -0.195 61.921 62.100 0.027 0.000 1.124 18 T CB 1.206 70.052 68.868 -0.037 0.000 0.931 18 T HN 0.644 nan 8.240 nan 0.000 0.531 19 S N 1.255 116.925 115.700 -0.052 0.000 2.655 19 S HA 0.274 4.747 4.470 0.005 0.000 0.231 19 S C -0.463 173.923 174.600 -0.357 0.000 1.044 19 S CA 0.187 58.328 58.200 -0.098 0.000 0.910 19 S CB 0.108 63.373 63.200 0.108 0.000 0.833 19 S HN 0.676 nan 8.310 nan 0.000 0.581 20 Y N -0.199 119.911 120.300 -0.316 0.000 2.581 20 Y HA 0.683 5.236 4.550 0.005 0.000 0.345 20 Y C -0.664 175.027 175.900 -0.350 0.000 1.036 20 Y CA -1.059 56.834 58.100 -0.346 0.000 1.042 20 Y CB 1.307 39.435 38.460 -0.553 0.000 1.289 20 Y HN 0.017 nan 8.280 nan 0.000 0.471 21 I N 0.898 121.520 120.570 0.087 0.000 2.722 21 I HA 0.633 4.806 4.170 0.005 0.000 0.295 21 I C -0.445 175.850 176.117 0.297 0.000 1.161 21 I CA -0.808 60.584 61.300 0.154 0.000 1.032 21 I CB 2.576 40.587 38.000 0.017 0.000 1.244 21 I HN 0.759 nan 8.210 nan 0.000 0.421 22 G N 2.224 111.208 108.800 0.306 0.000 2.495 22 G HA2 0.645 4.608 3.960 0.005 0.000 0.318 22 G HA3 0.645 4.608 3.960 0.005 0.000 0.318 22 G C -1.480 173.452 174.900 0.052 0.000 1.257 22 G CA -0.444 44.758 45.100 0.170 0.000 0.962 22 G HN 0.476 nan 8.290 nan 0.000 0.483 23 S N -0.390 115.319 115.700 0.015 0.000 2.536 23 S HA 0.482 4.955 4.470 0.005 0.000 0.271 23 S C 1.284 175.865 174.600 -0.032 0.000 1.134 23 S CA 0.232 58.413 58.200 -0.032 0.000 0.897 23 S CB 1.635 64.813 63.200 -0.037 0.000 1.094 23 S HN 1.227 nan 8.310 nan 0.000 0.473 24 S N 1.903 117.573 115.700 -0.050 0.000 2.447 24 S HA 0.022 4.495 4.470 0.005 0.000 0.233 24 S C 0.328 174.911 174.600 -0.029 0.000 1.006 24 S CA 0.761 58.936 58.200 -0.041 0.000 0.957 24 S CB -0.252 62.920 63.200 -0.048 0.000 0.773 24 S HN 0.711 nan 8.310 nan 0.000 0.507 25 D N 0.584 120.965 120.400 -0.031 0.000 2.461 25 D HA 0.276 4.919 4.640 0.005 0.000 0.240 25 D C 0.408 176.707 176.300 -0.002 0.000 1.094 25 D CA -0.621 53.370 54.000 -0.015 0.000 0.868 25 D CB 1.344 42.134 40.800 -0.017 0.000 1.062 25 D HN 0.092 nan 8.370 nan 0.000 0.530 26 L N 3.852 125.079 121.223 0.008 0.000 2.353 26 L HA -0.042 4.301 4.340 0.005 0.000 0.220 26 L C 1.480 178.367 176.870 0.029 0.000 1.133 26 L CA 1.634 56.486 54.840 0.020 0.000 0.798 26 L CB -0.090 41.982 42.059 0.021 0.000 0.922 26 L HN 0.318 nan 8.230 nan 0.000 0.445 27 E N -0.847 119.369 120.200 0.027 0.000 2.274 27 E HA -0.092 4.261 4.350 0.005 0.000 0.194 27 E C 1.842 178.473 176.600 0.051 0.000 0.996 27 E CA 0.474 56.895 56.400 0.035 0.000 0.840 27 E CB -0.093 29.624 29.700 0.029 0.000 0.772 27 E HN 0.204 nan 8.360 nan 0.000 0.491 28 K N 0.359 120.796 120.400 0.060 0.000 2.365 28 K HA 0.036 4.359 4.320 0.005 0.000 0.199 28 K C 1.625 178.314 176.600 0.148 0.000 1.045 28 K CA 0.660 57.017 56.287 0.117 0.000 0.962 28 K CB 0.177 32.738 32.500 0.102 0.000 0.759 28 K HN 0.403 nan 8.250 nan 0.000 0.469 29 I N -3.955 116.668 120.570 0.088 0.000 4.147 29 I HA 0.290 4.463 4.170 0.005 0.000 0.329 29 I C 0.768 176.913 176.117 0.048 0.000 1.424 29 I CA -0.542 60.803 61.300 0.075 0.000 1.127 29 I CB 0.331 38.364 38.000 0.055 0.000 1.128 29 I HN -0.232 nan 8.210 nan 0.000 0.417 30 G N 1.422 110.253 108.800 0.052 0.000 2.631 30 G HA2 0.106 4.069 3.960 0.005 0.000 0.271 30 G HA3 0.106 4.069 3.960 0.005 0.000 0.271 30 G C -0.518 174.418 174.900 0.059 0.000 1.302 30 G CA -0.216 44.914 45.100 0.050 0.000 1.002 30 G HN 0.381 nan 8.290 nan 0.000 0.519 31 E N -0.194 120.045 120.200 0.065 0.000 2.414 31 E HA 0.082 4.435 4.350 0.005 0.000 0.263 31 E C 0.669 177.318 176.600 0.082 0.000 1.000 31 E CA 0.389 56.840 56.400 0.084 0.000 0.914 31 E CB 0.214 29.958 29.700 0.074 0.000 0.948 31 E HN 0.448 nan 8.360 nan 0.000 0.444 32 N N 0.474 119.238 118.700 0.106 0.000 2.778 32 N HA -0.238 4.505 4.740 0.005 0.000 0.249 32 N C -1.070 174.485 175.510 0.075 0.000 1.069 32 N CA 1.141 54.251 53.050 0.100 0.000 0.831 32 N CB -1.598 36.936 38.487 0.078 0.000 1.142 32 N HN 0.452 nan 8.380 nan 0.000 0.573 33 A N 0.332 123.190 122.820 0.064 0.000 2.302 33 A HA 0.564 4.887 4.320 0.005 0.000 0.285 33 A C -0.713 176.873 177.584 0.003 0.000 1.105 33 A CA -0.881 51.180 52.037 0.040 0.000 0.816 33 A CB 0.673 19.707 19.000 0.056 0.000 1.067 33 A HN -0.028 nan 8.150 nan 0.000 0.489 34 P HA -0.132 nan 4.420 nan 0.000 0.218 34 P C 0.591 177.659 177.300 -0.386 0.000 1.148 34 P CA 1.438 64.370 63.100 -0.281 0.000 0.822 34 P CB -0.012 31.405 31.700 -0.472 0.000 0.784 35 F N -0.393 119.538 119.950 -0.031 0.000 2.732 35 F HA 0.177 4.706 4.527 0.003 0.000 0.303 35 F C 1.613 177.319 175.800 -0.158 0.000 1.110 35 F CA -0.071 57.889 58.000 -0.068 0.000 1.355 35 F CB -0.437 38.527 39.000 -0.061 0.000 1.081 35 F HN -0.068 nan 8.300 nan 0.000 0.565 36 Q N 2.068 121.821 119.800 -0.079 0.000 2.678 36 Q HA 0.258 4.601 4.340 0.005 0.000 0.222 36 Q C -1.097 174.578 176.000 -0.542 0.000 1.281 36 Q CA -0.136 55.510 55.803 -0.261 0.000 0.994 36 Q CB 0.258 28.907 28.738 -0.149 0.000 1.452 36 Q HN 0.037 nan 8.270 nan 0.000 0.570 37 V N 4.825 124.415 119.914 -0.539 0.000 2.407 37 V HA 0.285 4.408 4.120 0.005 0.000 0.278 37 V C -0.553 175.193 176.094 -0.580 0.000 1.037 37 V CA -0.451 61.513 62.300 -0.560 0.000 0.900 37 V CB 0.746 32.171 31.823 -0.662 0.000 0.983 37 V HN 0.545 nan 8.190 nan 0.000 0.459 38 F N 5.029 125.050 119.950 0.118 0.000 2.329 38 F HA 0.487 5.017 4.527 0.006 0.000 0.362 38 F C 0.407 176.348 175.800 0.234 0.000 1.113 38 F CA -0.730 57.359 58.000 0.148 0.000 1.212 38 F CB 0.832 39.937 39.000 0.174 0.000 1.509 38 F HN 0.391 nan 8.300 nan 0.000 0.546 39 M N 2.917 122.646 119.600 0.215 0.000 2.252 39 M HA 0.158 4.641 4.480 0.005 0.000 0.333 39 M C 1.019 177.496 176.300 0.296 0.000 1.111 39 M CA 0.798 56.241 55.300 0.238 0.000 1.140 39 M CB 0.514 33.182 32.600 0.112 0.000 1.538 39 M HN 0.436 nan 8.290 nan 0.000 0.448 40 R N 0.618 121.290 120.500 0.287 0.000 2.320 40 R HA 0.346 4.689 4.340 0.005 0.000 0.193 40 R C -0.406 176.004 176.300 0.182 0.000 0.885 40 R CA 0.868 57.110 56.100 0.237 0.000 1.085 40 R CB 0.054 30.505 30.300 0.251 0.000 1.253 40 R HN 0.841 nan 8.270 nan 0.000 0.636 41 S N -0.318 115.491 115.700 0.182 0.000 2.547 41 S HA 0.637 5.110 4.470 0.005 0.000 0.270 41 S C -0.790 173.911 174.600 0.168 0.000 1.150 41 S CA -0.846 57.458 58.200 0.174 0.000 0.850 41 S CB 1.976 65.235 63.200 0.098 0.000 1.118 41 S HN 0.044 nan 8.310 nan 0.000 0.461 42 I N 1.101 121.801 120.570 0.216 0.000 2.571 42 I HA 0.491 4.664 4.170 0.005 0.000 0.289 42 I C -0.775 175.344 176.117 0.003 0.000 1.115 42 I CA -0.289 61.029 61.300 0.031 0.000 1.045 42 I CB 2.190 40.135 38.000 -0.092 0.000 1.238 42 I HN 0.799 nan 8.210 nan 0.000 0.424 43 E N 5.751 125.891 120.200 -0.100 0.000 2.199 43 E HA 0.508 4.861 4.350 0.005 0.000 0.265 43 E C -1.727 174.799 176.600 -0.123 0.000 0.882 43 E CA -0.637 55.769 56.400 0.011 0.000 0.759 43 E CB 1.791 31.561 29.700 0.117 0.000 1.148 43 E HN 0.301 nan 8.360 nan 0.000 0.412 44 F N 2.291 122.341 119.950 0.168 0.000 2.420 44 F HA 0.241 4.770 4.527 0.004 0.000 0.342 44 F C 0.516 176.422 175.800 0.178 0.000 1.113 44 F CA -0.584 57.494 58.000 0.129 0.000 1.059 44 F CB 1.222 40.282 39.000 0.101 0.000 1.128 44 F HN 0.286 nan 8.300 nan 0.000 0.475 45 D N 3.066 123.676 120.400 0.350 0.000 2.434 45 D HA 0.132 4.775 4.640 0.005 0.000 0.275 45 D C 0.285 176.728 176.300 0.238 0.000 1.172 45 D CA -0.144 54.033 54.000 0.296 0.000 0.916 45 D CB 0.392 41.428 40.800 0.393 0.000 1.041 45 D HN 0.474 nan 8.370 nan 0.000 0.501 46 D N 1.643 122.171 120.400 0.213 0.000 2.178 46 D HA -0.183 4.460 4.640 0.005 0.000 0.201 46 D C 1.977 178.343 176.300 0.109 0.000 0.980 46 D CA 0.821 54.912 54.000 0.152 0.000 0.842 46 D CB 0.328 41.197 40.800 0.115 0.000 0.948 46 D HN 0.600 nan 8.370 nan 0.000 0.472 47 K N 1.039 121.504 120.400 0.108 0.000 2.097 47 K HA -0.111 4.212 4.320 0.005 0.000 0.206 47 K C 1.360 178.009 176.600 0.082 0.000 1.049 47 K CA 1.197 57.533 56.287 0.082 0.000 0.933 47 K CB -0.080 32.466 32.500 0.077 0.000 0.717 47 K HN 0.040 nan 8.250 nan 0.000 0.442 48 E N 0.608 120.873 120.200 0.109 0.000 2.498 48 E HA 0.023 4.376 4.350 0.005 0.000 0.203 48 E C -0.472 176.184 176.600 0.092 0.000 1.013 48 E CA -0.081 56.381 56.400 0.103 0.000 0.927 48 E CB 0.707 30.489 29.700 0.137 0.000 1.012 48 E HN 0.333 nan 8.360 nan 0.000 0.482 49 S N 0.842 116.602 115.700 0.100 0.000 3.706 49 S HA -0.201 4.272 4.470 0.005 0.000 0.363 49 S C -0.371 174.287 174.600 0.097 0.000 0.999 49 S CA 0.972 59.224 58.200 0.087 0.000 1.143 49 S CB -0.956 62.265 63.200 0.035 0.000 0.902 49 S HN 0.259 nan 8.310 nan 0.000 0.476 50 K N -0.446 120.021 120.400 0.111 0.000 2.466 50 K HA 0.837 5.160 4.320 0.005 0.000 0.260 50 K C -1.071 175.470 176.600 -0.099 0.000 1.011 50 K CA -0.630 55.639 56.287 -0.031 0.000 0.871 50 K CB 2.272 34.639 32.500 -0.222 0.000 1.404 50 K HN 0.156 nan 8.250 nan 0.000 0.450 51 V N 1.841 121.527 119.914 -0.380 0.000 2.760 51 V HA 0.526 4.649 4.120 0.005 0.000 0.309 51 V C -2.065 173.645 176.094 -0.641 0.000 1.077 51 V CA -0.522 61.491 62.300 -0.479 0.000 0.910 51 V CB 1.398 32.858 31.823 -0.606 0.000 1.008 51 V HN 0.632 nan 8.190 nan 0.000 0.424 52 Y N 6.390 126.593 120.300 -0.162 0.000 2.328 52 Y HA 0.710 5.264 4.550 0.007 0.000 0.336 52 Y C -0.321 175.513 175.900 -0.110 0.000 0.960 52 Y CA -1.058 56.988 58.100 -0.090 0.000 1.134 52 Y CB 1.723 40.147 38.460 -0.060 0.000 1.166 52 Y HN 0.312 nan 8.280 nan 0.000 0.464 53 L N 3.799 125.057 121.223 0.059 0.000 2.346 53 L HA 0.452 4.795 4.340 0.005 0.000 0.276 53 L C -0.418 176.496 176.870 0.073 0.000 1.006 53 L CA -0.740 54.141 54.840 0.068 0.000 0.817 53 L CB 1.762 43.883 42.059 0.102 0.000 1.272 53 L HN 0.758 nan 8.230 nan 0.000 0.421 54 N N 3.179 121.929 118.700 0.082 0.000 2.354 54 N HA 0.712 5.456 4.740 0.005 0.000 0.287 54 N C -1.499 174.057 175.510 0.077 0.000 1.016 54 N CA -0.192 52.828 53.050 -0.050 0.000 0.871 54 N CB 2.197 40.659 38.487 -0.042 0.000 1.299 54 N HN 0.478 nan 8.380 nan 0.000 0.482 55 F N 0.848 120.739 119.950 -0.100 0.000 2.858 55 F HA 0.610 5.139 4.527 0.003 0.000 0.319 55 F C -2.221 173.546 175.800 -0.055 0.000 1.166 55 F CA -1.151 56.844 58.000 -0.007 0.000 0.899 55 F CB 0.801 39.788 39.000 -0.023 0.000 1.332 55 F HN 0.110 nan 8.300 nan 0.000 0.461 56 F N 0.699 120.951 119.950 0.503 0.000 2.561 56 F HA 0.797 5.328 4.527 0.006 0.000 0.321 56 F C 0.338 176.546 175.800 0.679 0.000 1.065 56 F CA -0.741 57.551 58.000 0.486 0.000 0.934 56 F CB 2.147 41.355 39.000 0.347 0.000 1.215 56 F HN 0.754 nan 8.300 nan 0.000 0.471 57 S N 0.691 116.884 115.700 0.823 0.000 2.732 57 S HA 0.734 5.207 4.470 0.005 0.000 0.293 57 S C -1.515 173.415 174.600 0.550 0.000 1.159 57 S CA -0.774 57.794 58.200 0.614 0.000 0.847 57 S CB 1.628 65.112 63.200 0.474 0.000 1.169 57 S HN 0.571 nan 8.310 nan 0.000 0.501 58 K N 0.897 121.540 120.400 0.405 0.000 2.469 58 K HA 0.575 4.898 4.320 0.005 0.000 0.254 58 K C -1.577 175.144 176.600 0.201 0.000 0.939 58 K CA -0.711 55.752 56.287 0.294 0.000 0.812 58 K CB 2.146 34.812 32.500 0.277 0.000 1.301 58 K HN 0.561 nan 8.250 nan 0.000 0.433 59 E N 1.438 121.731 120.200 0.154 0.000 2.290 59 E HA 0.200 4.553 4.350 0.005 0.000 0.274 59 E C -1.063 175.585 176.600 0.081 0.000 0.889 59 E CA -0.727 55.738 56.400 0.108 0.000 0.760 59 E CB 1.377 31.139 29.700 0.104 0.000 1.206 59 E HN 0.544 nan 8.360 nan 0.000 0.419 60 N N 1.689 120.427 118.700 0.063 0.000 2.708 60 N HA -0.242 4.501 4.740 0.005 0.000 0.249 60 N C 0.668 176.204 175.510 0.044 0.000 1.097 60 N CA 1.538 54.616 53.050 0.047 0.000 0.710 60 N CB -1.258 37.251 38.487 0.037 0.000 1.032 60 N HN 1.019 nan 8.380 nan 0.000 0.551 61 G N -1.567 107.266 108.800 0.055 0.000 2.184 61 G HA2 -0.332 3.631 3.960 0.005 0.000 0.264 61 G HA3 -0.332 3.631 3.960 0.005 0.000 0.264 61 G C 0.140 175.061 174.900 0.035 0.000 0.975 61 G CA 0.595 45.721 45.100 0.043 0.000 0.642 61 G HN 0.533 nan 8.290 nan 0.000 0.536 62 I N 0.801 121.402 120.570 0.052 0.000 2.460 62 I HA 0.369 4.542 4.170 0.005 0.000 0.298 62 I C 0.952 177.124 176.117 0.092 0.000 0.989 62 I CA -1.153 60.175 61.300 0.046 0.000 1.173 62 I CB 1.622 39.645 38.000 0.040 0.000 1.338 62 I HN 0.081 nan 8.210 nan 0.000 0.456 63 c N 4.516 123.161 118.600 0.075 0.000 2.601 63 c HA 0.288 4.861 4.570 0.005 0.000 0.409 63 c C 0.145 174.389 174.090 0.257 0.000 1.293 63 c CA -0.422 56.009 56.329 0.170 0.000 2.101 63 c CB -0.932 41.581 42.510 0.005 0.000 2.639 63 c HN 0.740 nan 8.230 nan 0.000 0.592 64 E N 1.422 121.844 120.200 0.371 0.000 2.278 64 E HA 0.375 4.728 4.350 0.005 0.000 0.272 64 E C -1.296 175.287 176.600 -0.028 0.000 0.890 64 E CA -0.497 55.988 56.400 0.142 0.000 0.770 64 E CB 1.493 31.212 29.700 0.031 0.000 1.212 64 E HN 0.705 nan 8.360 nan 0.000 0.415 65 E N 2.987 122.964 120.200 -0.372 0.000 2.289 65 E HA 0.291 4.644 4.350 0.005 0.000 0.278 65 E C -1.394 174.672 176.600 -0.890 0.000 1.032 65 E CA -0.365 55.552 56.400 -0.805 0.000 0.854 65 E CB 0.634 29.835 29.700 -0.832 0.000 1.046 65 E HN 0.336 nan 8.360 nan 0.000 0.409 66 F N 1.623 121.112 119.950 -0.768 0.000 2.507 66 F HA 0.333 4.863 4.527 0.004 0.000 0.325 66 F C -0.088 175.273 175.800 -0.732 0.000 1.116 66 F CA -0.686 56.853 58.000 -0.768 0.000 0.930 66 F CB 2.300 40.587 39.000 -1.188 0.000 1.146 66 F HN 0.195 nan 8.300 nan 0.000 0.447 67 S N 4.392 119.936 115.700 -0.259 0.000 2.733 67 S HA 0.685 5.158 4.470 0.005 0.000 0.307 67 S C -0.629 173.947 174.600 -0.040 0.000 1.127 67 S CA -0.585 57.521 58.200 -0.157 0.000 1.097 67 S CB 0.514 63.643 63.200 -0.118 0.000 1.003 67 S HN 0.394 nan 8.310 nan 0.000 0.477 68 L N 3.192 124.416 121.223 0.001 0.000 2.304 68 L HA 0.721 5.064 4.340 0.005 0.000 0.268 68 L C -0.753 176.160 176.870 0.073 0.000 1.010 68 L CA -1.118 53.761 54.840 0.067 0.000 0.813 68 L CB 1.355 43.473 42.059 0.099 0.000 1.315 68 L HN 0.480 nan 8.230 nan 0.000 0.445 69 I N 0.417 121.016 120.570 0.049 0.000 2.500 69 I HA 0.494 4.667 4.170 0.005 0.000 0.286 69 I C -0.058 176.037 176.117 -0.036 0.000 1.063 69 I CA -0.291 60.974 61.300 -0.058 0.000 1.062 69 I CB 1.967 39.963 38.000 -0.007 0.000 1.223 69 I HN 0.599 nan 8.210 nan 0.000 0.435 70 G N 2.896 111.646 108.800 -0.083 0.000 2.432 70 G HA2 0.733 4.697 3.960 0.005 0.000 0.331 70 G HA3 0.733 4.697 3.960 0.005 0.000 0.331 70 G C -0.630 174.272 174.900 0.004 0.000 1.170 70 G CA -0.514 44.601 45.100 0.025 0.000 0.943 70 G HN 0.514 nan 8.290 nan 0.000 0.483 71 T N -1.145 113.443 114.554 0.058 0.000 2.829 71 T HA 0.536 4.889 4.350 0.005 0.000 0.280 71 T C -0.201 174.521 174.700 0.037 0.000 0.999 71 T CA -0.947 61.182 62.100 0.048 0.000 0.983 71 T CB 1.834 70.709 68.868 0.011 0.000 0.968 71 T HN 0.452 nan 8.240 nan 0.000 0.446 72 K N 2.472 122.859 120.400 -0.021 0.000 2.401 72 K HA 0.254 4.577 4.320 0.005 0.000 0.278 72 K C 0.049 176.513 176.600 -0.227 0.000 1.018 72 K CA -0.416 55.684 56.287 -0.310 0.000 0.981 72 K CB 0.649 32.959 32.500 -0.315 0.000 0.933 72 K HN 0.547 nan 8.250 nan 0.000 0.477 73 Q N 0.928 120.555 119.800 -0.289 0.000 2.934 73 Q HA 0.115 4.458 4.340 0.005 0.000 0.219 73 Q C -0.919 174.975 176.000 -0.178 0.000 1.024 73 Q CA -0.580 55.114 55.803 -0.181 0.000 0.928 73 Q CB 0.870 29.516 28.738 -0.153 0.000 1.594 73 Q HN 0.539 nan 8.270 nan 0.000 0.485 74 E N -0.030 120.095 120.200 -0.125 0.000 2.383 74 E HA 0.280 4.633 4.350 0.005 0.000 0.257 74 E C -0.011 176.516 176.600 -0.121 0.000 1.079 74 E CA 0.895 57.233 56.400 -0.104 0.000 0.934 74 E CB -0.536 29.121 29.700 -0.072 0.000 0.978 74 E HN 0.658 nan 8.360 nan 0.000 0.462 75 G N 4.987 113.712 108.800 -0.125 0.000 2.952 75 G HA2 -0.225 3.739 3.960 0.005 0.000 0.226 75 G HA3 -0.225 3.739 3.960 0.005 0.000 0.226 75 G C 0.126 174.918 174.900 -0.180 0.000 1.462 75 G CA 0.033 45.058 45.100 -0.124 0.000 1.157 75 G HN 0.617 nan 8.290 nan 0.000 0.544 76 N N 0.699 119.265 118.700 -0.225 0.000 2.423 76 N HA 0.208 4.951 4.740 0.005 0.000 0.262 76 N C -0.654 174.608 175.510 -0.413 0.000 1.467 76 N CA 0.179 53.019 53.050 -0.350 0.000 0.847 76 N CB 1.445 39.820 38.487 -0.187 0.000 1.394 76 N HN 0.469 nan 8.380 nan 0.000 0.495 77 T N 0.860 115.195 114.554 -0.365 0.000 2.897 77 T HA 0.356 4.710 4.350 0.005 0.000 0.294 77 T C -0.577 173.822 174.700 -0.501 0.000 1.004 77 T CA 0.418 62.340 62.100 -0.298 0.000 1.106 77 T CB 0.756 69.522 68.868 -0.171 0.000 0.949 77 T HN 0.023 nan 8.240 nan 0.000 0.520 78 Y N 1.103 121.091 120.300 -0.520 0.000 2.393 78 Y HA 0.399 4.952 4.550 0.004 0.000 0.341 78 Y C 0.167 175.841 175.900 -0.377 0.000 0.988 78 Y CA -1.179 56.587 58.100 -0.556 0.000 1.078 78 Y CB 1.626 39.456 38.460 -1.050 0.000 1.203 78 Y HN 0.605 nan 8.280 nan 0.000 0.453 79 D N 1.957 122.350 120.400 -0.010 0.000 2.233 79 D HA 0.551 5.194 4.640 0.005 0.000 0.240 79 D C -1.658 174.719 176.300 0.129 0.000 1.074 79 D CA -0.305 53.729 54.000 0.057 0.000 0.838 79 D CB 1.339 42.157 40.800 0.030 0.000 1.124 79 D HN 0.345 nan 8.370 nan 0.000 0.475 80 V N 4.368 124.403 119.914 0.202 0.000 2.851 80 V HA 0.421 4.544 4.120 0.005 0.000 0.307 80 V C -1.404 174.819 176.094 0.216 0.000 1.129 80 V CA -0.868 61.563 62.300 0.218 0.000 0.932 80 V CB 2.168 34.172 31.823 0.300 0.000 1.024 80 V HN 0.621 nan 8.190 nan 0.000 0.426 81 N N 4.482 123.294 118.700 0.186 0.000 2.479 81 N HA 0.560 5.304 4.740 0.005 0.000 0.285 81 N C -1.488 174.183 175.510 0.268 0.000 1.075 81 N CA -0.041 53.120 53.050 0.185 0.000 0.967 81 N CB 1.536 40.101 38.487 0.131 0.000 1.137 81 N HN 0.769 nan 8.380 nan 0.000 0.472 82 Y N 0.487 120.832 120.300 0.075 0.000 2.232 82 Y HA 0.299 4.852 4.550 0.005 0.000 0.316 82 Y C -0.464 175.422 175.900 -0.025 0.000 1.345 82 Y CA -0.549 57.551 58.100 0.001 0.000 1.315 82 Y CB -0.064 38.382 38.460 -0.023 0.000 1.295 82 Y HN 0.736 nan 8.280 nan 0.000 0.412 83 A N 3.163 125.622 122.820 -0.603 0.000 2.748 83 A HA 0.201 4.524 4.320 0.005 0.000 0.297 83 A C 1.603 179.137 177.584 -0.084 0.000 1.508 83 A CA 2.280 54.042 52.037 -0.458 0.000 0.799 83 A CB -2.073 16.460 19.000 -0.778 0.000 1.011 83 A HN 2.843 nan 8.150 nan 0.000 0.500 84 G N -1.464 107.325 108.800 -0.017 0.000 2.352 84 G HA2 0.294 4.257 3.960 0.005 0.000 0.324 84 G HA3 0.294 4.257 3.960 0.005 0.000 0.324 84 G C -0.673 174.286 174.900 0.099 0.000 1.249 84 G CA 0.247 45.379 45.100 0.053 0.000 1.053 84 G HN 1.855 nan 8.290 nan 0.000 0.492 85 N N 0.372 119.130 118.700 0.097 0.000 2.438 85 N HA 0.620 5.363 4.740 0.005 0.000 0.282 85 N C -0.478 175.111 175.510 0.131 0.000 1.037 85 N CA -0.429 52.685 53.050 0.107 0.000 0.942 85 N CB 0.747 39.277 38.487 0.073 0.000 1.136 85 N HN 0.682 nan 8.380 nan 0.000 0.481 86 N N 1.459 120.261 118.700 0.170 0.000 2.240 86 N HA 0.449 5.192 4.740 0.005 0.000 0.302 86 N C -1.456 174.171 175.510 0.195 0.000 1.106 86 N CA -0.801 52.367 53.050 0.196 0.000 0.778 86 N CB 1.842 40.502 38.487 0.287 0.000 1.431 86 N HN 0.356 nan 8.380 nan 0.000 0.479 87 K N 1.762 122.267 120.400 0.174 0.000 2.579 87 K HA 0.396 4.719 4.320 0.005 0.000 0.250 87 K C -1.476 175.244 176.600 0.200 0.000 0.952 87 K CA -0.619 55.744 56.287 0.127 0.000 0.857 87 K CB 1.270 33.800 32.500 0.051 0.000 1.123 87 K HN 0.538 nan 8.250 nan 0.000 0.433 88 F N -0.379 119.631 119.950 0.099 0.000 2.611 88 F HA 0.815 5.344 4.527 0.004 0.000 0.324 88 F C -0.989 174.905 175.800 0.157 0.000 1.061 88 F CA -1.232 56.827 58.000 0.098 0.000 0.954 88 F CB 1.096 40.143 39.000 0.077 0.000 1.301 88 F HN 0.059 nan 8.300 nan 0.000 0.482 89 V N 1.711 121.815 119.914 0.318 0.000 2.876 89 V HA 0.419 4.542 4.120 0.005 0.000 0.312 89 V C -0.781 175.497 176.094 0.307 0.000 1.085 89 V CA -1.029 61.397 62.300 0.211 0.000 0.945 89 V CB 1.989 33.869 31.823 0.096 0.000 1.017 89 V HN 0.771 nan 8.190 nan 0.000 0.428 90 V N 3.172 123.238 119.914 0.253 0.000 2.299 90 V HA 0.120 4.243 4.120 0.005 0.000 0.255 90 V C 1.330 177.486 176.094 0.103 0.000 1.100 90 V CA 0.290 62.696 62.300 0.177 0.000 0.938 90 V CB 0.290 32.172 31.823 0.097 0.000 1.139 90 V HN 1.033 nan 8.190 nan 0.000 0.490 91 S N 3.074 118.848 115.700 0.123 0.000 2.383 91 S HA -0.099 4.374 4.470 0.005 0.000 0.229 91 S C 0.282 174.985 174.600 0.172 0.000 1.030 91 S CA 1.492 59.763 58.200 0.118 0.000 1.002 91 S CB -0.112 63.156 63.200 0.112 0.000 0.829 91 S HN 0.752 nan 8.310 nan 0.000 0.467 92 Y N -0.366 119.940 120.300 0.009 0.000 2.544 92 Y HA 0.586 5.138 4.550 0.005 0.000 0.342 92 Y C -1.505 174.378 175.900 -0.028 0.000 1.062 92 Y CA -1.254 56.845 58.100 -0.001 0.000 1.023 92 Y CB 1.175 39.645 38.460 0.016 0.000 1.308 92 Y HN -0.046 nan 8.280 nan 0.000 0.457 93 A N 3.600 125.963 122.820 -0.763 0.000 2.465 93 A HA 0.725 5.048 4.320 0.005 0.000 0.292 93 A C -1.207 175.976 177.584 -0.667 0.000 1.041 93 A CA 0.107 51.792 52.037 -0.587 0.000 0.718 93 A CB 0.892 19.698 19.000 -0.324 0.000 1.266 93 A HN 1.255 nan 8.150 nan 0.000 0.403 94 S N 1.161 116.607 115.700 -0.423 0.000 2.998 94 S HA 0.564 5.037 4.470 0.005 0.000 0.323 94 S C 0.432 175.083 174.600 0.084 0.000 1.141 94 S CA -0.119 57.979 58.200 -0.171 0.000 0.873 94 S CB 0.662 63.810 63.200 -0.086 0.000 1.315 94 S HN 0.543 nan 8.310 nan 0.000 0.637 95 E N 0.589 120.858 120.200 0.115 0.000 2.216 95 E HA -0.012 4.341 4.350 0.005 0.000 0.192 95 E C 1.409 178.131 176.600 0.202 0.000 0.988 95 E CA 1.475 57.966 56.400 0.153 0.000 0.834 95 E CB -0.138 29.611 29.700 0.083 0.000 0.772 95 E HN 0.827 nan 8.360 nan 0.000 0.479 96 T N -2.390 112.292 114.554 0.213 0.000 3.040 96 T HA 0.512 4.866 4.350 0.005 0.000 0.250 96 T C 0.284 175.197 174.700 0.355 0.000 1.058 96 T CA 0.023 62.261 62.100 0.230 0.000 0.988 96 T CB 0.753 69.717 68.868 0.160 0.000 0.993 96 T HN 0.094 nan 8.240 nan 0.000 0.519 97 A N 0.414 123.458 122.820 0.373 0.000 2.612 97 A HA 0.754 5.077 4.320 0.005 0.000 0.293 97 A C -2.217 175.353 177.584 -0.022 0.000 1.075 97 A CA -0.814 51.394 52.037 0.284 0.000 0.680 97 A CB 1.424 20.598 19.000 0.290 0.000 1.279 97 A HN 0.246 nan 8.150 nan 0.000 0.411 98 L N 1.284 122.404 121.223 -0.172 0.000 2.439 98 L HA 0.675 5.018 4.340 0.005 0.000 0.270 98 L C -1.193 175.631 176.870 -0.077 0.000 0.972 98 L CA -0.030 54.605 54.840 -0.342 0.000 0.836 98 L CB 1.570 43.112 42.059 -0.863 0.000 1.255 98 L HN 0.625 nan 8.230 nan 0.000 0.404 99 I N 5.404 126.012 120.570 0.063 0.000 2.389 99 I HA 0.471 4.644 4.170 0.005 0.000 0.288 99 I C -0.625 175.561 176.117 0.115 0.000 0.999 99 I CA -0.380 61.013 61.300 0.156 0.000 1.129 99 I CB 1.658 39.824 38.000 0.276 0.000 1.288 99 I HN 0.417 nan 8.210 nan 0.000 0.444 100 I N 4.787 125.411 120.570 0.089 0.000 2.441 100 I HA 0.329 4.502 4.170 0.005 0.000 0.295 100 I C -0.193 175.982 176.117 0.098 0.000 0.994 100 I CA -0.214 61.138 61.300 0.087 0.000 1.144 100 I CB 2.020 40.000 38.000 -0.034 0.000 1.314 100 I HN 0.459 nan 8.210 nan 0.000 0.445 101 S N 4.693 120.470 115.700 0.129 0.000 2.449 101 S HA 0.440 4.913 4.470 0.005 0.000 0.310 101 S C -0.661 174.015 174.600 0.128 0.000 1.096 101 S CA -0.619 57.636 58.200 0.091 0.000 1.095 101 S CB 1.121 64.365 63.200 0.072 0.000 1.007 101 S HN 0.597 nan 8.310 nan 0.000 0.474 102 N N 2.473 121.208 118.700 0.057 0.000 2.258 102 N HA 0.510 5.253 4.740 0.005 0.000 0.299 102 N C -1.493 174.011 175.510 -0.010 0.000 1.047 102 N CA -0.495 52.595 53.050 0.068 0.000 0.814 102 N CB 0.854 39.331 38.487 -0.016 0.000 1.413 102 N HN 0.498 nan 8.380 nan 0.000 0.478 103 I N 2.532 123.118 120.570 0.027 0.000 2.354 103 I HA 0.291 4.464 4.170 0.005 0.000 0.286 103 I C -0.113 176.000 176.117 -0.007 0.000 1.007 103 I CA -0.752 60.539 61.300 -0.014 0.000 1.167 103 I CB 1.119 39.122 38.000 0.005 0.000 1.320 103 I HN 0.514 nan 8.210 nan 0.000 0.458 104 N N 5.879 124.537 118.700 -0.071 0.000 2.456 104 N HA 0.527 5.270 4.740 0.005 0.000 0.296 104 N C -1.514 173.991 175.510 -0.008 0.000 1.102 104 N CA -0.319 52.710 53.050 -0.035 0.000 0.924 104 N CB 2.310 40.699 38.487 -0.163 0.000 1.186 104 N HN 0.271 nan 8.380 nan 0.000 0.492 105 V N 3.493 123.426 119.914 0.032 0.000 2.509 105 V HA 0.101 4.224 4.120 0.005 0.000 0.289 105 V C -0.403 175.716 176.094 0.041 0.000 1.026 105 V CA -0.893 61.423 62.300 0.026 0.000 0.872 105 V CB 1.195 33.032 31.823 0.024 0.000 1.017 105 V HN 0.824 nan 8.190 nan 0.000 0.436 106 D N 2.737 123.160 120.400 0.037 0.000 2.398 106 D HA 0.113 4.756 4.640 0.005 0.000 0.264 106 D C 1.082 177.397 176.300 0.024 0.000 1.263 106 D CA -0.304 53.719 54.000 0.038 0.000 1.037 106 D CB 0.897 41.720 40.800 0.039 0.000 1.101 106 D HN 0.455 nan 8.370 nan 0.000 0.551 107 E N -0.475 119.736 120.200 0.018 0.000 2.065 107 E HA -0.259 4.094 4.350 0.005 0.000 0.201 107 E C 1.586 178.193 176.600 0.012 0.000 1.016 107 E CA 1.774 58.182 56.400 0.013 0.000 0.818 107 E CB -0.127 29.578 29.700 0.009 0.000 0.749 107 E HN 0.500 nan 8.360 nan 0.000 0.453 108 E N -0.886 119.321 120.200 0.011 0.000 2.515 108 E HA -0.011 4.342 4.350 0.005 0.000 0.201 108 E C 1.035 177.640 176.600 0.009 0.000 1.071 108 E CA 0.671 57.077 56.400 0.009 0.000 0.880 108 E CB 0.060 29.765 29.700 0.008 0.000 0.828 108 E HN 0.449 nan 8.360 nan 0.000 0.540 109 G N 0.929 109.736 108.800 0.011 0.000 2.148 109 G HA2 -0.250 3.713 3.960 0.005 0.000 0.254 109 G HA3 -0.250 3.713 3.960 0.005 0.000 0.254 109 G C -0.630 174.273 174.900 0.006 0.000 0.981 109 G CA 0.090 45.195 45.100 0.009 0.000 0.670 109 G HN 0.209 nan 8.290 nan 0.000 0.528 110 D N 0.726 121.129 120.400 0.006 0.000 2.336 110 D HA 0.325 4.968 4.640 0.005 0.000 0.249 110 D C 0.616 176.914 176.300 -0.004 0.000 1.213 110 D CA 0.108 54.108 54.000 0.001 0.000 0.870 110 D CB 1.198 42.000 40.800 0.003 0.000 1.076 110 D HN 0.456 nan 8.370 nan 0.000 0.483 111 K N 1.590 121.984 120.400 -0.011 0.000 2.339 111 K HA 0.233 4.556 4.320 0.005 0.000 0.286 111 K C -0.664 175.913 176.600 -0.038 0.000 1.050 111 K CA -0.003 56.271 56.287 -0.021 0.000 0.956 111 K CB 0.529 33.019 32.500 -0.018 0.000 0.990 111 K HN 0.180 nan 8.250 nan 0.000 0.475 112 T N 5.096 119.612 114.554 -0.064 0.000 2.861 112 T HA 0.439 4.792 4.350 0.005 0.000 0.287 112 T C -0.426 174.199 174.700 -0.126 0.000 1.003 112 T CA -0.632 61.408 62.100 -0.100 0.000 0.977 112 T CB 0.749 69.534 68.868 -0.137 0.000 0.996 112 T HN 0.463 nan 8.240 nan 0.000 0.448 113 I N 3.612 124.118 120.570 -0.107 0.000 2.377 113 I HA 0.563 4.736 4.170 0.005 0.000 0.293 113 I C -0.176 175.871 176.117 -0.117 0.000 0.987 113 I CA -0.534 60.708 61.300 -0.098 0.000 1.185 113 I CB 1.314 39.275 38.000 -0.064 0.000 1.341 113 I HN 0.409 nan 8.210 nan 0.000 0.455 114 M N 4.384 123.909 119.600 -0.124 0.000 2.667 114 M HA 0.618 5.101 4.480 0.005 0.000 0.286 114 M C -0.862 175.416 176.300 -0.036 0.000 1.270 114 M CA -0.582 54.654 55.300 -0.108 0.000 0.826 114 M CB 2.908 35.381 32.600 -0.211 0.000 1.743 114 M HN 0.599 nan 8.290 nan 0.000 0.460 115 T N -1.509 113.068 114.554 0.037 0.000 2.916 115 T HA 0.875 5.228 4.350 0.005 0.000 0.305 115 T C -0.648 174.227 174.700 0.293 0.000 1.119 115 T CA -0.886 61.303 62.100 0.147 0.000 1.008 115 T CB 1.955 70.890 68.868 0.111 0.000 1.129 115 T HN 0.914 nan 8.240 nan 0.000 0.480 116 G N 0.869 109.817 108.800 0.247 0.000 2.638 116 G HA2 0.619 4.583 3.960 0.005 0.000 0.302 116 G HA3 0.619 4.583 3.960 0.005 0.000 0.302 116 G C -1.919 172.973 174.900 -0.012 0.000 1.365 116 G CA -0.855 44.288 45.100 0.071 0.000 0.987 116 G HN 0.848 nan 8.290 nan 0.000 0.495 117 L N 1.834 122.864 121.223 -0.322 0.000 2.313 117 L HA 0.754 5.097 4.340 0.005 0.000 0.283 117 L C -0.785 176.020 176.870 -0.108 0.000 1.013 117 L CA -0.729 53.959 54.840 -0.252 0.000 0.816 117 L CB 1.187 42.919 42.059 -0.544 0.000 1.236 117 L HN 0.411 nan 8.230 nan 0.000 0.419 118 L N 4.604 125.818 121.223 -0.015 0.000 2.342 118 L HA 0.939 5.283 4.340 0.005 0.000 0.271 118 L C 0.371 177.409 176.870 0.281 0.000 1.008 118 L CA -0.619 54.280 54.840 0.099 0.000 0.818 118 L CB 1.842 43.925 42.059 0.041 0.000 1.296 118 L HN 0.752 nan 8.230 nan 0.000 0.427 119 G N 0.331 109.348 108.800 0.361 0.000 2.949 119 G HA2 0.408 4.371 3.960 0.005 0.000 0.285 119 G HA3 0.408 4.371 3.960 0.005 0.000 0.285 119 G C -0.153 174.902 174.900 0.258 0.000 1.395 119 G CA -0.331 44.985 45.100 0.359 0.000 0.901 119 G HN 0.405 nan 8.290 nan 0.000 0.519 120 K N -0.726 119.717 120.400 0.073 0.000 2.323 120 K HA 0.257 4.580 4.320 0.005 0.000 0.197 120 K C 1.179 177.758 176.600 -0.035 0.000 1.043 120 K CA 0.931 57.162 56.287 -0.093 0.000 0.997 120 K CB 0.982 33.381 32.500 -0.168 0.000 0.807 120 K HN 0.619 nan 8.250 nan 0.000 0.497 121 G N -0.715 108.094 108.800 0.015 0.000 3.159 121 G HA2 -0.039 3.924 3.960 0.005 0.000 0.150 121 G HA3 -0.039 3.924 3.960 0.005 0.000 0.150 121 G C 0.563 175.481 174.900 0.030 0.000 1.193 121 G CA 0.402 45.510 45.100 0.013 0.000 1.177 121 G HN -0.033 nan 8.290 nan 0.000 0.635 122 T N 0.291 114.858 114.554 0.022 0.000 2.976 122 T HA 0.145 4.498 4.350 0.005 0.000 0.257 122 T C 0.088 174.812 174.700 0.040 0.000 1.051 122 T CA 1.164 63.279 62.100 0.025 0.000 1.141 122 T CB -0.503 68.373 68.868 0.013 0.000 0.881 122 T HN 0.239 nan 8.240 nan 0.000 0.461 123 D N 1.596 122.021 120.400 0.041 0.000 2.351 123 D HA 0.309 4.952 4.640 0.005 0.000 0.251 123 D C -0.351 175.992 176.300 0.072 0.000 1.137 123 D CA 0.154 54.184 54.000 0.051 0.000 0.879 123 D CB 0.898 41.723 40.800 0.041 0.000 1.181 123 D HN 0.433 nan 8.370 nan 0.000 0.448 124 I N 2.270 122.890 120.570 0.083 0.000 2.389 124 I HA 0.076 4.249 4.170 0.005 0.000 0.288 124 I C 0.465 176.632 176.117 0.083 0.000 0.999 124 I CA -0.889 60.471 61.300 0.101 0.000 1.129 124 I CB 1.511 39.593 38.000 0.136 0.000 1.288 124 I HN -0.014 nan 8.210 nan 0.000 0.444 125 E N 4.692 124.942 120.200 0.084 0.000 2.384 125 E HA -0.004 4.349 4.350 0.005 0.000 0.266 125 E C 0.211 176.845 176.600 0.056 0.000 1.012 125 E CA 0.002 56.444 56.400 0.069 0.000 0.901 125 E CB 1.065 30.814 29.700 0.080 0.000 0.967 125 E HN 0.470 nan 8.360 nan 0.000 0.435 126 D N 2.199 122.624 120.400 0.041 0.000 2.182 126 D HA -0.165 4.478 4.640 0.005 0.000 0.201 126 D C 1.476 177.785 176.300 0.015 0.000 0.986 126 D CA 1.371 55.385 54.000 0.025 0.000 0.847 126 D CB 0.258 41.070 40.800 0.019 0.000 0.942 126 D HN 0.462 nan 8.370 nan 0.000 0.467 127 Q N -0.140 119.673 119.800 0.021 0.000 2.311 127 Q HA -0.070 4.273 4.340 0.005 0.000 0.203 127 Q C 1.274 177.274 176.000 0.001 0.000 0.954 127 Q CA 0.604 56.410 55.803 0.005 0.000 0.885 127 Q CB 0.315 29.060 28.738 0.012 0.000 0.963 127 Q HN 0.220 nan 8.270 nan 0.000 0.471 128 D N 0.639 121.065 120.400 0.044 0.000 2.120 128 D HA -0.122 4.522 4.640 0.005 0.000 0.202 128 D C 1.764 178.103 176.300 0.066 0.000 0.972 128 D CA 0.531 54.576 54.000 0.075 0.000 0.837 128 D CB -0.093 40.789 40.800 0.135 0.000 0.989 128 D HN 0.131 nan 8.370 nan 0.000 0.469 129 L N 1.373 122.620 121.223 0.040 0.000 2.083 129 L HA -0.169 4.174 4.340 0.005 0.000 0.209 129 L C 2.057 178.943 176.870 0.028 0.000 1.083 129 L CA 1.846 56.693 54.840 0.010 0.000 0.752 129 L CB -0.493 41.519 42.059 -0.079 0.000 0.899 129 L HN -0.095 nan 8.230 nan 0.000 0.433 130 E N 0.868 121.061 120.200 -0.012 0.000 2.028 130 E HA -0.276 4.077 4.350 0.005 0.000 0.191 130 E C 2.141 178.703 176.600 -0.063 0.000 0.988 130 E CA 1.635 58.010 56.400 -0.042 0.000 0.799 130 E CB -0.192 29.481 29.700 -0.044 0.000 0.755 130 E HN 0.249 nan 8.360 nan 0.000 0.447 131 K N -0.164 120.189 120.400 -0.078 0.000 2.074 131 K HA -0.151 4.172 4.320 0.005 0.000 0.209 131 K C 2.014 178.564 176.600 -0.082 0.000 1.048 131 K CA 1.523 57.723 56.287 -0.146 0.000 0.926 131 K CB -0.959 31.360 32.500 -0.301 0.000 0.713 131 K HN 0.275 nan 8.250 nan 0.000 0.444 132 F N 1.288 121.167 119.950 -0.118 0.000 2.102 132 F HA -0.136 4.394 4.527 0.004 0.000 0.298 132 F C 1.601 177.348 175.800 -0.088 0.000 1.105 132 F CA 1.795 59.746 58.000 -0.082 0.000 1.239 132 F CB -0.247 38.710 39.000 -0.072 0.000 0.991 132 F HN -0.033 nan 8.300 nan 0.000 0.474 133 K N 0.162 120.363 120.400 -0.331 0.000 2.103 133 K HA -0.199 4.125 4.320 0.005 0.000 0.207 133 K C 1.985 178.402 176.600 -0.304 0.000 1.048 133 K CA 1.972 58.032 56.287 -0.378 0.000 0.930 133 K CB -0.266 32.127 32.500 -0.177 0.000 0.716 133 K HN 0.458 nan 8.250 nan 0.000 0.444 134 E N 0.136 120.206 120.200 -0.217 0.000 2.107 134 E HA -0.124 4.229 4.350 0.005 0.000 0.191 134 E C 1.946 178.442 176.600 -0.174 0.000 0.982 134 E CA 0.978 57.278 56.400 -0.167 0.000 0.809 134 E CB 0.123 29.745 29.700 -0.131 0.000 0.756 134 E HN 0.032 nan 8.360 nan 0.000 0.459 135 V N 1.198 120.994 119.914 -0.196 0.000 2.548 135 V HA -0.194 3.930 4.120 0.005 0.000 0.249 135 V C 2.194 178.166 176.094 -0.204 0.000 1.055 135 V CA 1.807 64.015 62.300 -0.153 0.000 1.065 135 V CB -0.516 31.255 31.823 -0.086 0.000 0.681 135 V HN 0.315 nan 8.190 nan 0.000 0.462 136 T N -0.261 114.079 114.554 -0.358 0.000 2.674 136 T HA -0.236 4.118 4.350 0.005 0.000 0.265 136 T C 2.076 176.650 174.700 -0.210 0.000 1.039 136 T CA 1.829 63.716 62.100 -0.355 0.000 1.150 136 T CB -0.241 68.279 68.868 -0.581 0.000 0.864 136 T HN 0.363 nan 8.240 nan 0.000 0.427 137 R N 0.775 121.159 120.500 -0.194 0.000 2.081 137 R HA -0.146 4.197 4.340 0.005 0.000 0.235 137 R C 2.442 178.682 176.300 -0.099 0.000 1.131 137 R CA 1.725 57.748 56.100 -0.129 0.000 0.960 137 R CB -0.184 30.046 30.300 -0.118 0.000 0.856 137 R HN 0.283 nan 8.270 nan 0.000 0.436 138 E N 0.622 120.762 120.200 -0.100 0.000 2.160 138 E HA -0.176 4.177 4.350 0.005 0.000 0.195 138 E C 0.852 177.414 176.600 -0.063 0.000 0.991 138 E CA 1.758 58.115 56.400 -0.073 0.000 0.810 138 E CB -0.177 29.482 29.700 -0.068 0.000 0.742 138 E HN 0.415 nan 8.360 nan 0.000 0.466 139 N N -0.961 117.694 118.700 -0.075 0.000 2.461 139 N HA 0.130 4.873 4.740 0.005 0.000 0.188 139 N C 0.453 175.928 175.510 -0.058 0.000 1.134 139 N CA 0.572 53.586 53.050 -0.061 0.000 0.878 139 N CB 0.544 38.993 38.487 -0.064 0.000 0.972 139 N HN 0.307 nan 8.380 nan 0.000 0.456 140 G N 0.597 109.360 108.800 -0.062 0.000 2.147 140 G HA2 -0.271 3.693 3.960 0.005 0.000 0.244 140 G HA3 -0.271 3.693 3.960 0.005 0.000 0.244 140 G C -0.073 174.794 174.900 -0.055 0.000 1.005 140 G CA -0.186 44.882 45.100 -0.053 0.000 0.713 140 G HN 0.262 nan 8.290 nan 0.000 0.515 141 I N 1.194 121.722 120.570 -0.070 0.000 2.359 141 I HA 0.332 4.505 4.170 0.005 0.000 0.294 141 I C -1.923 174.152 176.117 -0.069 0.000 0.987 141 I CA -2.535 58.725 61.300 -0.067 0.000 1.225 141 I CB 1.691 39.643 38.000 -0.079 0.000 1.366 141 I HN -0.147 nan 8.210 nan 0.000 0.466 142 P HA 0.049 nan 4.420 nan 0.000 0.268 142 P C 0.341 177.617 177.300 -0.040 0.000 1.205 142 P CA -0.228 62.848 63.100 -0.039 0.000 0.771 142 P CB 0.604 32.290 31.700 -0.023 0.000 0.858 143 E N 1.756 121.931 120.200 -0.041 0.000 2.265 143 E HA -0.180 4.173 4.350 0.005 0.000 0.196 143 E C 1.042 177.643 176.600 0.002 0.000 0.996 143 E CA 1.273 57.652 56.400 -0.035 0.000 0.832 143 E CB -0.044 29.633 29.700 -0.039 0.000 0.756 143 E HN 0.529 nan 8.360 nan 0.000 0.491 144 E N 0.507 120.710 120.200 0.005 0.000 2.274 144 E HA -0.024 4.329 4.350 0.005 0.000 0.194 144 E C 0.860 177.480 176.600 0.033 0.000 0.996 144 E CA 0.345 56.758 56.400 0.021 0.000 0.840 144 E CB -0.184 29.524 29.700 0.014 0.000 0.772 144 E HN 0.257 nan 8.360 nan 0.000 0.491 145 N N 0.417 119.132 118.700 0.024 0.000 2.375 145 N HA 0.120 4.863 4.740 0.005 0.000 0.220 145 N C -0.556 174.995 175.510 0.068 0.000 1.170 145 N CA -0.028 53.042 53.050 0.034 0.000 0.833 145 N CB 0.338 38.831 38.487 0.011 0.000 1.069 145 N HN 0.104 nan 8.380 nan 0.000 0.479 146 I N 1.232 121.863 120.570 0.103 0.000 2.377 146 I HA 0.281 4.454 4.170 0.005 0.000 0.293 146 I C -0.293 175.946 176.117 0.204 0.000 0.987 146 I CA -0.786 60.633 61.300 0.198 0.000 1.185 146 I CB 1.908 40.056 38.000 0.247 0.000 1.341 146 I HN -0.267 nan 8.210 nan 0.000 0.455 147 V N 5.445 125.480 119.914 0.202 0.000 2.628 147 V HA 0.301 4.424 4.120 0.005 0.000 0.306 147 V C 0.049 176.178 176.094 0.058 0.000 1.045 147 V CA -0.884 61.489 62.300 0.121 0.000 0.905 147 V CB 2.021 33.880 31.823 0.060 0.000 0.997 147 V HN 0.671 nan 8.190 nan 0.000 0.436 148 N N 3.955 122.623 118.700 -0.054 0.000 2.411 148 N HA 0.175 4.918 4.740 0.005 0.000 0.259 148 N C 0.505 175.854 175.510 -0.268 0.000 1.103 148 N CA -0.218 52.577 53.050 -0.425 0.000 0.954 148 N CB 1.126 39.447 38.487 -0.278 0.000 1.085 148 N HN 0.533 nan 8.380 nan 0.000 0.485 149 I N 4.563 124.945 120.570 -0.312 0.000 2.703 149 I HA -0.130 4.043 4.170 0.005 0.000 0.259 149 I C 1.972 178.106 176.117 0.028 0.000 1.151 149 I CA 0.518 61.763 61.300 -0.091 0.000 1.470 149 I CB -0.530 37.392 38.000 -0.131 0.000 1.112 149 I HN 0.604 nan 8.210 nan 0.000 0.437 150 I N 0.728 121.238 120.570 -0.100 0.000 2.454 150 I HA -0.211 3.962 4.170 0.005 0.000 0.254 150 I C 2.115 178.215 176.117 -0.028 0.000 1.156 150 I CA 1.280 62.563 61.300 -0.028 0.000 1.433 150 I CB -0.851 37.110 38.000 -0.065 0.000 1.082 150 I HN 0.281 nan 8.210 nan 0.000 0.432 151 E N 3.195 123.361 120.200 -0.056 0.000 2.478 151 E HA -0.148 4.205 4.350 0.005 0.000 0.198 151 E C 1.548 178.142 176.600 -0.010 0.000 1.046 151 E CA 0.354 56.733 56.400 -0.035 0.000 0.870 151 E CB -0.027 29.649 29.700 -0.040 0.000 0.818 151 E HN 0.653 nan 8.360 nan 0.000 0.527 152 R N 0.624 121.141 120.500 0.029 0.000 2.616 152 R HA 0.166 4.509 4.340 0.005 0.000 0.427 152 R C -0.657 175.567 176.300 -0.126 0.000 1.030 152 R CA -0.283 55.828 56.100 0.017 0.000 1.133 152 R CB -0.415 29.946 30.300 0.102 0.000 1.444 152 R HN -0.068 nan 8.270 nan 0.000 0.578 153 D N 2.603 122.898 120.400 -0.175 0.000 2.494 153 D HA 0.048 4.691 4.640 0.005 0.000 0.217 153 D C -0.123 175.942 176.300 -0.391 0.000 1.153 153 D CA -0.301 53.402 54.000 -0.496 0.000 0.954 153 D CB 0.683 41.388 40.800 -0.158 0.000 1.034 153 D HN 0.363 nan 8.370 nan 0.000 0.518 154 D N 0.354 120.491 120.400 -0.438 0.000 2.363 154 D HA 0.053 4.696 4.640 0.005 0.000 0.214 154 D C 0.150 176.237 176.300 -0.354 0.000 1.093 154 D CA -0.406 53.415 54.000 -0.300 0.000 0.837 154 D CB -0.362 40.311 40.800 -0.213 0.000 0.948 154 D HN 0.091 nan 8.370 nan 0.000 0.507 155 c N 2.452 120.744 118.600 -0.514 0.000 2.689 155 c HA 0.289 4.862 4.570 0.005 0.000 0.409 155 c C -1.497 172.249 174.090 -0.573 0.000 1.293 155 c CA -1.189 54.769 56.329 -0.618 0.000 2.136 155 c CB 0.173 42.193 42.510 -0.817 0.000 2.719 155 c HN 0.390 nan 8.230 nan 0.000 0.644 156 P HA 0.168 nan 4.420 nan 0.000 0.267 156 P C -0.280 176.841 177.300 -0.299 0.000 1.201 156 P CA 0.230 63.097 63.100 -0.388 0.000 0.775 156 P CB 0.376 31.905 31.700 -0.286 0.000 0.854 157 A N 0.000 122.748 122.820 -0.120 0.000 2.254 157 A HA 0.000 4.323 4.320 0.005 0.000 0.244 157 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 157 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486