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 2aco_1_B DATA FIRST_RESID 10 DATA SEQUENCE HLESTSLYKK AGSTPPRGVT VVNNFDAKRY LGTWYEIARF DHRFERGLEK DATA SEQUENCE VTATYSLRDD GGLNVINKGY NPDRGMWQQS EGKAYFTGAP TRAALKVSFF DATA SEQUENCE GPFYGGYNVI ALDREYRHAL VCGPDRDYLW ILSRTPTISD EVKQEMLAVA DATA SEQUENCE TREGFDVSKF IWVQQP 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.374 175.328 0.077 0.000 0.993 10 H CA 0.000 56.089 56.048 0.068 0.000 1.023 10 H CB 0.000 29.797 29.762 0.058 0.000 1.292 11 L N 1.550 122.814 121.223 0.067 0.000 2.334 11 L HA 0.470 4.813 4.340 0.004 0.000 0.272 11 L C 0.268 177.172 176.870 0.056 0.000 1.020 11 L CA -1.102 53.777 54.840 0.064 0.000 0.812 11 L CB 1.805 43.899 42.059 0.059 0.000 1.264 11 L HN 0.753 nan 8.230 nan 0.000 0.439 12 E N 0.994 121.223 120.200 0.048 0.000 2.418 12 E HA 0.065 4.417 4.350 0.004 0.000 0.261 12 E C -0.188 176.442 176.600 0.050 0.000 1.070 12 E CA -0.072 56.360 56.400 0.053 0.000 0.931 12 E CB 1.047 30.776 29.700 0.048 0.000 0.954 12 E HN 0.611 nan 8.360 nan 0.000 0.439 13 S N 1.019 116.751 115.700 0.054 0.000 2.572 13 S HA 0.276 4.748 4.470 0.004 0.000 0.279 13 S C 0.344 174.969 174.600 0.042 0.000 1.341 13 S CA -0.552 57.676 58.200 0.046 0.000 1.043 13 S CB 0.756 63.983 63.200 0.045 0.000 0.887 13 S HN 0.550 nan 8.310 nan 0.000 0.516 14 T N -1.453 113.124 114.554 0.038 0.000 2.887 14 T HA 0.822 5.175 4.350 0.004 0.000 0.292 14 T C -0.568 174.154 174.700 0.037 0.000 1.087 14 T CA -0.679 61.441 62.100 0.034 0.000 1.009 14 T CB 1.401 70.290 68.868 0.035 0.000 1.203 14 T HN 1.198 nan 8.240 nan 0.000 0.518 15 S N 0.435 116.160 115.700 0.041 0.000 2.564 15 S HA 0.622 5.095 4.470 0.004 0.000 0.274 15 S C -0.868 173.778 174.600 0.077 0.000 1.124 15 S CA -1.060 57.170 58.200 0.050 0.000 0.869 15 S CB 1.254 64.479 63.200 0.042 0.000 1.105 15 S HN 1.008 nan 8.310 nan 0.000 0.472 16 L N 2.628 123.898 121.223 0.079 0.000 2.540 16 L HA 0.368 4.710 4.340 0.004 0.000 0.276 16 L C -0.842 176.127 176.870 0.166 0.000 1.212 16 L CA 0.529 55.428 54.840 0.099 0.000 0.893 16 L CB -0.237 41.861 42.059 0.066 0.000 1.138 16 L HN 0.795 nan 8.230 nan 0.000 0.491 17 Y N 5.496 125.807 120.300 0.019 0.000 2.373 17 Y HA 0.496 5.048 4.550 0.004 0.000 0.336 17 Y C -0.876 175.037 175.900 0.022 0.000 0.979 17 Y CA -1.019 57.092 58.100 0.018 0.000 1.080 17 Y CB 1.026 39.495 38.460 0.015 0.000 1.190 17 Y HN 0.683 nan 8.280 nan 0.000 0.446 18 K N 5.624 125.780 120.400 -0.407 0.000 2.541 18 K HA 0.498 4.820 4.320 0.004 0.000 0.250 18 K C -2.020 174.290 176.600 -0.484 0.000 0.950 18 K CA -0.850 55.200 56.287 -0.395 0.000 0.805 18 K CB 1.318 33.725 32.500 -0.153 0.000 1.166 18 K HN 0.528 nan 8.250 nan 0.000 0.430 19 K N 2.902 123.013 120.400 -0.483 0.000 2.616 19 K HA 0.403 4.725 4.320 0.004 0.000 0.255 19 K C -1.537 174.969 176.600 -0.156 0.000 0.995 19 K CA -0.296 55.825 56.287 -0.275 0.000 0.860 19 K CB 1.738 34.084 32.500 -0.256 0.000 1.264 19 K HN 0.624 nan 8.250 nan 0.000 0.451 20 A N 2.273 125.042 122.820 -0.084 0.000 2.546 20 A HA 0.471 4.794 4.320 0.004 0.000 0.243 20 A C 1.321 178.898 177.584 -0.013 0.000 1.063 20 A CA 1.278 53.290 52.037 -0.041 0.000 0.757 20 A CB -0.625 18.360 19.000 -0.024 0.000 0.991 20 A HN 1.590 nan 8.150 nan 0.000 0.503 21 G N 1.132 109.937 108.800 0.009 0.000 2.217 21 G HA2 -0.246 3.717 3.960 0.004 0.000 0.246 21 G HA3 -0.246 3.717 3.960 0.004 0.000 0.246 21 G C 1.044 175.976 174.900 0.054 0.000 0.990 21 G CA 0.943 46.066 45.100 0.039 0.000 0.627 21 G HN 1.173 nan 8.290 nan 0.000 0.522 22 S N -0.970 114.749 115.700 0.033 0.000 2.830 22 S HA 0.335 4.807 4.470 0.004 0.000 0.249 22 S C 0.993 175.627 174.600 0.056 0.000 1.084 22 S CA 1.384 59.627 58.200 0.070 0.000 0.852 22 S CB 0.517 63.780 63.200 0.105 0.000 0.802 22 S HN 1.366 nan 8.310 nan 0.000 0.481 23 T N 1.241 115.771 114.554 -0.039 0.000 2.945 23 T HA 0.661 5.013 4.350 0.004 0.000 0.286 23 T C -3.193 171.501 174.700 -0.010 0.000 1.025 23 T CA -2.384 59.699 62.100 -0.028 0.000 1.039 23 T CB 1.354 70.126 68.868 -0.161 0.000 1.068 23 T HN -0.150 nan 8.240 nan 0.000 0.497 24 P HA 0.255 nan 4.420 nan 0.000 0.270 24 P C -2.544 174.725 177.300 -0.051 0.000 1.227 24 P CA -1.104 61.988 63.100 -0.013 0.000 0.788 24 P CB -0.891 30.779 31.700 -0.050 0.000 0.926 25 P HA -0.015 nan 4.420 nan 0.000 0.264 25 P C 0.213 177.474 177.300 -0.065 0.000 1.183 25 P CA 0.673 63.737 63.100 -0.060 0.000 0.763 25 P CB 0.041 31.706 31.700 -0.058 0.000 0.807 26 R N 0.386 120.853 120.500 -0.055 0.000 3.785 26 R HA -0.162 4.180 4.340 0.004 0.000 0.476 26 R C 0.955 177.230 176.300 -0.042 0.000 0.905 26 R CA 0.769 56.843 56.100 -0.044 0.000 1.412 26 R CB -2.565 27.711 30.300 -0.039 0.000 2.077 26 R HN 0.948 nan 8.270 nan 0.000 0.504 27 G N -0.533 108.232 108.800 -0.058 0.000 2.814 27 G HA2 -0.020 3.943 3.960 0.004 0.000 0.677 27 G HA3 -0.020 3.943 3.960 0.004 0.000 0.677 27 G C -0.252 174.652 174.900 0.007 0.000 1.429 27 G CA -0.349 44.718 45.100 -0.055 0.000 0.868 27 G HN 0.983 nan 8.290 nan 0.000 0.553 28 V N -3.167 116.776 119.914 0.048 0.000 3.040 28 V HA 0.937 5.059 4.120 0.004 0.000 0.312 28 V C 0.635 176.794 176.094 0.108 0.000 1.115 28 V CA -0.081 62.281 62.300 0.102 0.000 0.998 28 V CB 1.710 33.630 31.823 0.161 0.000 1.042 28 V HN 2.142 nan 8.190 nan 0.000 0.433 29 T N 0.353 114.965 114.554 0.097 0.000 2.769 29 T HA 0.585 4.937 4.350 0.004 0.000 0.293 29 T C -0.171 174.571 174.700 0.070 0.000 0.931 29 T CA -0.319 61.830 62.100 0.081 0.000 1.139 29 T CB 0.347 69.254 68.868 0.065 0.000 0.881 29 T HN 0.875 nan 8.240 nan 0.000 0.532 30 V N 4.625 124.581 119.914 0.071 0.000 2.513 30 V HA 0.274 4.396 4.120 0.004 0.000 0.299 30 V C 0.611 176.697 176.094 -0.014 0.000 1.035 30 V CA -1.154 61.158 62.300 0.022 0.000 0.889 30 V CB 1.848 33.695 31.823 0.041 0.000 0.988 30 V HN 0.881 nan 8.190 nan 0.000 0.440 31 V N 4.928 124.812 119.914 -0.050 0.000 2.625 31 V HA -0.093 4.030 4.120 0.004 0.000 0.305 31 V C 1.314 177.400 176.094 -0.013 0.000 1.055 31 V CA 1.320 63.606 62.300 -0.024 0.000 1.209 31 V CB -0.074 31.728 31.823 -0.035 0.000 0.877 31 V HN 1.140 nan 8.190 nan 0.000 0.489 32 N N 3.149 121.867 118.700 0.029 0.000 2.177 32 N HA 0.094 4.837 4.740 0.004 0.000 0.218 32 N C 0.595 176.136 175.510 0.052 0.000 1.182 32 N CA -0.167 52.897 53.050 0.023 0.000 0.882 32 N CB 0.303 38.798 38.487 0.013 0.000 1.052 32 N HN 0.702 nan 8.380 nan 0.000 0.519 33 N N 0.469 119.229 118.700 0.101 0.000 2.571 33 N HA 0.078 4.820 4.740 0.004 0.000 0.298 33 N C -1.185 174.447 175.510 0.204 0.000 1.671 33 N CA -0.491 52.626 53.050 0.113 0.000 0.900 33 N CB 0.276 38.817 38.487 0.090 0.000 1.365 33 N HN -0.000 nan 8.380 nan 0.000 0.493 34 F N 1.832 121.805 119.950 0.038 0.000 2.572 34 F HA 0.097 4.626 4.527 0.004 0.000 0.370 34 F C 0.321 176.180 175.800 0.098 0.000 1.103 34 F CA 0.165 58.223 58.000 0.097 0.000 1.286 34 F CB 0.682 39.706 39.000 0.040 0.000 1.105 34 F HN 0.138 nan 8.300 nan 0.000 0.583 35 D N 4.742 124.993 120.400 -0.250 0.000 2.420 35 D HA 0.384 5.027 4.640 0.004 0.000 0.255 35 D C 0.577 176.514 176.300 -0.605 0.000 1.185 35 D CA -0.044 53.763 54.000 -0.320 0.000 0.904 35 D CB 1.221 41.905 40.800 -0.193 0.000 1.102 35 D HN 0.607 nan 8.370 nan 0.000 0.534 36 A N 4.542 127.017 122.820 -0.575 0.000 1.986 36 A HA -0.232 4.090 4.320 0.004 0.000 0.220 36 A C 1.981 179.463 177.584 -0.170 0.000 1.171 36 A CA 1.899 53.683 52.037 -0.421 0.000 0.640 36 A CB -0.494 18.538 19.000 0.053 0.000 0.811 36 A HN 0.667 nan 8.150 nan 0.000 0.451 37 K N -0.362 119.942 120.400 -0.161 0.000 2.152 37 K HA -0.165 4.158 4.320 0.004 0.000 0.206 37 K C 1.752 178.262 176.600 -0.149 0.000 1.048 37 K CA 1.651 57.872 56.287 -0.110 0.000 0.933 37 K CB -0.279 32.156 32.500 -0.109 0.000 0.721 37 K HN 0.436 nan 8.250 nan 0.000 0.447 38 R N -1.006 119.293 120.500 -0.335 0.000 2.275 38 R HA -0.026 4.316 4.340 0.004 0.000 0.199 38 R C 1.256 177.484 176.300 -0.120 0.000 0.989 38 R CA 0.585 56.389 56.100 -0.494 0.000 1.016 38 R CB -0.092 29.462 30.300 -1.243 0.000 0.918 38 R HN 0.271 nan 8.270 nan 0.000 0.473 39 Y N 0.932 121.239 120.300 0.012 0.000 2.482 39 Y HA 0.185 4.737 4.550 0.004 0.000 0.270 39 Y C 0.466 176.665 175.900 0.498 0.000 1.152 39 Y CA -0.109 58.284 58.100 0.488 0.000 1.292 39 Y CB 0.371 39.054 38.460 0.373 0.000 1.070 39 Y HN -0.127 nan 8.280 nan 0.000 0.528 40 L N -0.131 121.283 121.223 0.320 0.000 2.473 40 L HA 0.330 4.672 4.340 0.004 0.000 0.268 40 L C 1.118 178.092 176.870 0.173 0.000 1.215 40 L CA 0.695 55.693 54.840 0.263 0.000 0.823 40 L CB -0.191 41.943 42.059 0.124 0.000 1.099 40 L HN 0.429 nan 8.230 nan 0.000 0.483 41 G N 1.356 110.249 108.800 0.155 0.000 2.445 41 G HA2 -0.180 3.782 3.960 0.004 0.000 0.212 41 G HA3 -0.180 3.782 3.960 0.004 0.000 0.212 41 G C -0.486 174.417 174.900 0.005 0.000 1.217 41 G CA -0.446 44.662 45.100 0.014 0.000 1.002 41 G HN 0.573 nan 8.290 nan 0.000 0.574 42 T N 0.910 115.371 114.554 -0.154 0.000 2.795 42 T HA 0.588 4.941 4.350 0.004 0.000 0.282 42 T C -0.968 173.558 174.700 -0.291 0.000 0.980 42 T CA 0.290 62.280 62.100 -0.182 0.000 1.012 42 T CB 0.904 69.630 68.868 -0.237 0.000 0.936 42 T HN 0.521 nan 8.240 nan 0.000 0.457 43 W N 1.807 123.002 121.300 -0.175 0.000 2.819 43 W HA 0.537 5.199 4.660 0.004 0.000 0.337 43 W C -0.967 175.468 176.519 -0.141 0.000 1.077 43 W CA -1.128 56.172 57.345 -0.074 0.000 1.226 43 W CB 0.813 30.288 29.460 0.025 0.000 1.419 43 W HN 0.584 nan 8.180 nan 0.000 0.502 44 Y N 1.162 121.627 120.300 0.275 0.000 2.316 44 Y HA 0.131 4.683 4.550 0.004 0.000 0.331 44 Y C 0.836 176.884 175.900 0.246 0.000 1.083 44 Y CA -0.582 57.649 58.100 0.218 0.000 1.206 44 Y CB 0.852 39.414 38.460 0.170 0.000 1.195 44 Y HN 0.352 nan 8.280 nan 0.000 0.497 45 E N 4.271 124.675 120.200 0.340 0.000 2.029 45 E HA 0.053 4.406 4.350 0.004 0.000 0.276 45 E C 0.308 177.065 176.600 0.263 0.000 1.163 45 E CA -0.190 56.386 56.400 0.293 0.000 0.909 45 E CB 0.260 30.126 29.700 0.277 0.000 1.046 45 E HN 0.656 nan 8.360 nan 0.000 0.406 46 I N 2.934 123.639 120.570 0.226 0.000 2.286 46 I HA 0.004 4.177 4.170 0.004 0.000 0.245 46 I C 0.988 177.133 176.117 0.047 0.000 1.104 46 I CA 0.892 62.302 61.300 0.183 0.000 1.397 46 I CB -0.976 37.141 38.000 0.195 0.000 1.072 46 I HN 0.434 nan 8.210 nan 0.000 0.417 47 A N 1.222 123.958 122.820 -0.140 0.000 2.549 47 A HA 0.735 5.058 4.320 0.004 0.000 0.297 47 A C -0.326 177.204 177.584 -0.090 0.000 1.061 47 A CA -0.686 51.083 52.037 -0.446 0.000 0.690 47 A CB 1.728 19.791 19.000 -1.561 0.000 1.287 47 A HN 0.308 nan 8.150 nan 0.000 0.402 48 R N 0.484 120.993 120.500 0.014 0.000 2.771 48 R HA 0.769 5.112 4.340 0.004 0.000 0.274 48 R C -1.635 174.702 176.300 0.062 0.000 0.987 48 R CA -0.739 55.336 56.100 -0.041 0.000 0.908 48 R CB 0.889 31.142 30.300 -0.078 0.000 1.213 48 R HN 0.322 nan 8.270 nan 0.000 0.468 49 F N 1.176 120.843 119.950 -0.471 0.000 2.495 49 F HA 0.174 4.703 4.527 0.004 0.000 0.365 49 F C 0.780 176.303 175.800 -0.461 0.000 1.090 49 F CA -0.539 57.170 58.000 -0.484 0.000 1.235 49 F CB 0.491 39.152 39.000 -0.565 0.000 1.119 49 F HN 0.581 nan 8.300 nan 0.000 0.562 50 D N 1.813 122.095 120.400 -0.198 0.000 2.302 50 D HA 0.299 4.941 4.640 0.004 0.000 0.248 50 D C -0.417 175.734 176.300 -0.250 0.000 1.094 50 D CA 0.287 54.127 54.000 -0.266 0.000 0.897 50 D CB 0.423 41.118 40.800 -0.176 0.000 1.200 50 D HN 0.609 nan 8.370 nan 0.000 0.429 51 H N -0.398 118.641 119.070 -0.052 0.000 2.990 51 H HA 0.394 4.953 4.556 0.004 0.000 0.343 51 H C 0.848 176.148 175.328 -0.046 0.000 1.270 51 H CA -0.986 55.036 56.048 -0.044 0.000 1.118 51 H CB 0.604 30.412 29.762 0.076 0.000 1.861 51 H HN 0.224 nan 8.280 nan 0.000 0.544 52 R N -0.375 120.191 120.500 0.111 0.000 2.133 52 R HA -0.166 4.176 4.340 0.004 0.000 0.245 52 R C 0.403 176.588 176.300 -0.192 0.000 1.137 52 R CA 2.471 58.428 56.100 -0.238 0.000 0.947 52 R CB -0.375 29.503 30.300 -0.703 0.000 0.865 52 R HN 0.510 nan 8.270 nan 0.000 0.437 53 F N -0.193 119.965 119.950 0.346 0.000 2.773 53 F HA 0.162 4.691 4.527 0.004 0.000 0.304 53 F C 0.943 176.910 175.800 0.277 0.000 1.129 53 F CA 0.452 58.560 58.000 0.181 0.000 1.378 53 F CB 0.468 39.453 39.000 -0.025 0.000 1.095 53 F HN 0.118 nan 8.300 nan 0.000 0.565 54 E N -0.758 119.695 120.200 0.422 0.000 2.676 54 E HA 0.100 4.453 4.350 0.004 0.000 0.225 54 E C 0.535 177.153 176.600 0.030 0.000 0.944 54 E CA -0.310 56.200 56.400 0.183 0.000 1.156 54 E CB 0.608 30.395 29.700 0.145 0.000 1.117 54 E HN 0.106 nan 8.360 nan 0.000 0.523 55 R N 0.446 120.945 120.500 -0.001 0.000 2.538 55 R HA 0.084 4.426 4.340 0.004 0.000 0.282 55 R C 1.016 177.294 176.300 -0.038 0.000 1.009 55 R CA 1.575 57.647 56.100 -0.046 0.000 1.063 55 R CB 0.083 30.346 30.300 -0.061 0.000 0.945 55 R HN 0.279 nan 8.270 nan 0.000 0.414 56 G N 3.384 112.160 108.800 -0.039 0.000 2.205 56 G HA2 -0.297 3.665 3.960 0.004 0.000 0.261 56 G HA3 -0.297 3.665 3.960 0.004 0.000 0.261 56 G C 0.153 175.030 174.900 -0.039 0.000 0.980 56 G CA 0.174 45.250 45.100 -0.041 0.000 0.632 56 G HN 0.497 nan 8.290 nan 0.000 0.533 57 L N 0.990 122.202 121.223 -0.017 0.000 2.416 57 L HA 0.461 4.803 4.340 0.004 0.000 0.272 57 L C 0.659 177.551 176.870 0.036 0.000 1.161 57 L CA 0.047 54.885 54.840 -0.003 0.000 0.845 57 L CB 0.660 42.744 42.059 0.041 0.000 1.119 57 L HN 0.285 nan 8.230 nan 0.000 0.464 58 E N 2.782 123.005 120.200 0.040 0.000 2.263 58 E HA 0.316 4.668 4.350 0.004 0.000 0.264 58 E C -0.626 176.054 176.600 0.133 0.000 0.923 58 E CA -0.972 55.480 56.400 0.087 0.000 0.802 58 E CB 1.536 31.290 29.700 0.089 0.000 1.228 58 E HN 0.333 nan 8.360 nan 0.000 0.417 59 K N -0.240 120.274 120.400 0.189 0.000 3.096 59 K HA -0.155 4.167 4.320 0.004 0.000 0.266 59 K C -0.697 176.117 176.600 0.357 0.000 1.043 59 K CA -0.001 56.466 56.287 0.299 0.000 0.758 59 K CB -1.637 31.080 32.500 0.361 0.000 1.260 59 K HN 0.223 nan 8.250 nan 0.000 0.481 60 V N 1.546 121.627 119.914 0.278 0.000 2.555 60 V HA 0.149 4.272 4.120 0.004 0.000 0.286 60 V C 1.010 177.228 176.094 0.208 0.000 1.044 60 V CA 0.277 62.724 62.300 0.244 0.000 1.026 60 V CB 1.410 33.357 31.823 0.207 0.000 0.981 60 V HN 0.433 nan 8.190 nan 0.000 0.480 61 T N 2.099 116.728 114.554 0.124 0.000 2.887 61 T HA 0.845 5.197 4.350 0.004 0.000 0.288 61 T C -0.474 174.214 174.700 -0.019 0.000 1.021 61 T CA -0.640 61.456 62.100 -0.006 0.000 1.000 61 T CB 2.007 70.783 68.868 -0.154 0.000 1.034 61 T HN 0.953 nan 8.240 nan 0.000 0.467 62 A N 1.849 124.637 122.820 -0.054 0.000 2.331 62 A HA 0.745 5.068 4.320 0.004 0.000 0.320 62 A C -0.079 177.296 177.584 -0.347 0.000 1.138 62 A CA -0.791 51.118 52.037 -0.213 0.000 0.790 62 A CB 1.028 19.910 19.000 -0.197 0.000 1.206 62 A HN 0.873 nan 8.150 nan 0.000 0.470 63 T N 2.442 116.700 114.554 -0.493 0.000 2.841 63 T HA 0.580 4.932 4.350 0.004 0.000 0.285 63 T C -1.408 173.011 174.700 -0.468 0.000 0.991 63 T CA 0.012 61.897 62.100 -0.358 0.000 0.966 63 T CB 0.452 69.214 68.868 -0.175 0.000 0.962 63 T HN 0.414 nan 8.240 nan 0.000 0.438 64 Y N 1.485 121.838 120.300 0.089 0.000 2.393 64 Y HA 0.655 5.208 4.550 0.004 0.000 0.341 64 Y C 0.613 176.538 175.900 0.041 0.000 0.988 64 Y CA -0.954 57.182 58.100 0.060 0.000 1.078 64 Y CB 1.939 40.487 38.460 0.147 0.000 1.203 64 Y HN 0.716 nan 8.280 nan 0.000 0.453 65 S N 2.090 117.873 115.700 0.139 0.000 2.564 65 S HA 0.684 5.156 4.470 0.004 0.000 0.274 65 S C -1.334 173.289 174.600 0.038 0.000 1.124 65 S CA -1.044 57.199 58.200 0.070 0.000 0.869 65 S CB 1.204 64.418 63.200 0.022 0.000 1.105 65 S HN 0.614 nan 8.310 nan 0.000 0.472 66 L N 2.042 123.283 121.223 0.029 0.000 2.380 66 L HA 0.420 4.762 4.340 0.004 0.000 0.273 66 L C 0.734 177.602 176.870 -0.003 0.000 1.138 66 L CA -0.324 54.524 54.840 0.015 0.000 0.832 66 L CB 0.561 42.633 42.059 0.023 0.000 1.124 66 L HN 0.654 nan 8.230 nan 0.000 0.454 67 R N 1.537 122.027 120.500 -0.017 0.000 2.536 67 R HA 0.137 4.479 4.340 0.004 0.000 0.279 67 R C 0.214 176.524 176.300 0.017 0.000 1.001 67 R CA -0.729 55.365 56.100 -0.011 0.000 1.027 67 R CB 1.041 31.319 30.300 -0.036 0.000 1.096 67 R HN 0.547 nan 8.270 nan 0.000 0.502 68 D N 0.735 121.147 120.400 0.021 0.000 2.182 68 D HA -0.173 4.469 4.640 0.004 0.000 0.201 68 D C 0.861 177.189 176.300 0.046 0.000 0.986 68 D CA 1.466 55.482 54.000 0.028 0.000 0.847 68 D CB 0.111 40.923 40.800 0.021 0.000 0.942 68 D HN 0.576 nan 8.370 nan 0.000 0.467 69 D N -1.353 119.089 120.400 0.070 0.000 2.336 69 D HA 0.089 4.732 4.640 0.004 0.000 0.229 69 D C 1.488 177.877 176.300 0.148 0.000 1.061 69 D CA 0.686 54.751 54.000 0.108 0.000 0.875 69 D CB -0.158 40.730 40.800 0.148 0.000 0.904 69 D HN 0.211 nan 8.370 nan 0.000 0.525 70 G N -1.176 107.693 108.800 0.115 0.000 2.176 70 G HA2 -0.172 3.790 3.960 0.004 0.000 0.253 70 G HA3 -0.172 3.790 3.960 0.004 0.000 0.253 70 G C 0.652 175.636 174.900 0.141 0.000 0.979 70 G CA 0.072 45.254 45.100 0.138 0.000 0.641 70 G HN 0.814 nan 8.290 nan 0.000 0.530 71 G N -0.823 108.001 108.800 0.040 0.000 2.543 71 G HA2 0.684 4.646 3.960 0.004 0.000 0.290 71 G HA3 0.684 4.646 3.960 0.004 0.000 0.290 71 G C -0.169 174.569 174.900 -0.270 0.000 1.310 71 G CA -0.807 44.101 45.100 -0.321 0.000 1.025 71 G HN 0.728 nan 8.290 nan 0.000 0.502 72 L N -0.119 120.865 121.223 -0.398 0.000 2.365 72 L HA 0.307 4.649 4.340 0.004 0.000 0.273 72 L C -0.425 176.302 176.870 -0.239 0.000 1.000 72 L CA -0.779 53.923 54.840 -0.230 0.000 0.819 72 L CB 2.083 44.022 42.059 -0.201 0.000 1.284 72 L HN 0.491 nan 8.230 nan 0.000 0.418 73 N N 1.234 119.856 118.700 -0.131 0.000 2.497 73 N HA 0.307 5.049 4.740 0.004 0.000 0.268 73 N C -0.995 174.473 175.510 -0.072 0.000 1.171 73 N CA -0.257 52.720 53.050 -0.121 0.000 0.948 73 N CB 1.386 39.827 38.487 -0.076 0.000 1.069 73 N HN 0.193 nan 8.380 nan 0.000 0.460 74 V N 3.801 123.633 119.914 -0.136 0.000 2.444 74 V HA 0.416 4.539 4.120 0.004 0.000 0.294 74 V C -0.084 175.971 176.094 -0.066 0.000 1.022 74 V CA -0.612 61.628 62.300 -0.100 0.000 0.850 74 V CB 0.953 32.715 31.823 -0.101 0.000 0.992 74 V HN 0.561 nan 8.190 nan 0.000 0.426 75 I N 4.442 124.954 120.570 -0.096 0.000 2.433 75 I HA 0.482 4.654 4.170 0.004 0.000 0.292 75 I C -0.408 175.704 176.117 -0.009 0.000 1.001 75 I CA -0.463 60.836 61.300 -0.002 0.000 1.119 75 I CB 1.932 39.910 38.000 -0.037 0.000 1.289 75 I HN 0.630 nan 8.210 nan 0.000 0.438 76 N N 5.938 124.688 118.700 0.084 0.000 2.483 76 N HA 0.355 5.097 4.740 0.004 0.000 0.267 76 N C -1.086 174.469 175.510 0.076 0.000 0.998 76 N CA -0.860 52.218 53.050 0.048 0.000 0.918 76 N CB 1.932 40.436 38.487 0.028 0.000 1.215 76 N HN 0.461 nan 8.380 nan 0.000 0.500 77 K N 1.742 122.197 120.400 0.093 0.000 2.259 77 K HA 0.789 5.112 4.320 0.004 0.000 0.252 77 K C -0.866 175.886 176.600 0.255 0.000 0.936 77 K CA -0.726 55.660 56.287 0.165 0.000 0.810 77 K CB 1.543 34.122 32.500 0.130 0.000 1.143 77 K HN 0.618 nan 8.250 nan 0.000 0.427 78 G N 1.753 110.754 108.800 0.336 0.000 2.646 78 G HA2 0.217 4.179 3.960 0.004 0.000 0.291 78 G HA3 0.217 4.179 3.960 0.004 0.000 0.291 78 G C -2.409 172.592 174.900 0.168 0.000 1.445 78 G CA -0.708 44.573 45.100 0.300 0.000 0.814 78 G HN 0.557 nan 8.290 nan 0.000 0.495 79 Y N 1.588 121.662 120.300 -0.378 0.000 2.326 79 Y HA 0.559 5.112 4.550 0.004 0.000 0.337 79 Y C -0.002 175.678 175.900 -0.366 0.000 1.023 79 Y CA -0.811 56.796 58.100 -0.821 0.000 1.143 79 Y CB 1.433 39.097 38.460 -1.326 0.000 1.183 79 Y HN 0.440 nan 8.280 nan 0.000 0.485 80 N N 8.496 126.622 118.700 -0.957 0.000 2.609 80 N HA 0.282 5.024 4.740 0.004 0.000 0.234 80 N C -2.367 172.646 175.510 -0.829 0.000 1.001 80 N CA -2.517 50.156 53.050 -0.629 0.000 0.926 80 N CB 1.565 39.835 38.487 -0.361 0.000 1.130 80 N HN 0.412 nan 8.380 nan 0.000 0.510 81 P HA -0.051 nan 4.420 nan 0.000 0.217 81 P C 0.467 177.646 177.300 -0.200 0.000 1.150 81 P CA 0.992 63.909 63.100 -0.305 0.000 0.832 81 P CB 0.502 32.163 31.700 -0.063 0.000 0.787 82 D N -0.958 119.337 120.400 -0.175 0.000 2.178 82 D HA -0.117 4.525 4.640 0.004 0.000 0.201 82 D C 1.965 178.194 176.300 -0.118 0.000 0.980 82 D CA 1.001 54.932 54.000 -0.115 0.000 0.842 82 D CB -0.369 40.374 40.800 -0.094 0.000 0.948 82 D HN 0.188 nan 8.370 nan 0.000 0.472 83 R N -0.590 119.806 120.500 -0.172 0.000 2.210 83 R HA 0.134 4.476 4.340 0.004 0.000 0.203 83 R C 1.148 177.368 176.300 -0.134 0.000 1.010 83 R CA 0.651 56.668 56.100 -0.138 0.000 1.008 83 R CB 0.326 30.543 30.300 -0.138 0.000 0.923 83 R HN 0.157 nan 8.270 nan 0.000 0.469 84 G N 1.807 110.479 108.800 -0.214 0.000 2.198 84 G HA2 -0.290 3.673 3.960 0.004 0.000 0.260 84 G HA3 -0.290 3.673 3.960 0.004 0.000 0.260 84 G C -0.024 174.840 174.900 -0.059 0.000 1.025 84 G CA 0.626 45.665 45.100 -0.101 0.000 0.769 84 G HN 0.208 nan 8.290 nan 0.000 0.507 85 M N -2.009 117.413 119.600 -0.297 0.000 2.531 85 M HA 0.555 5.037 4.480 0.004 0.000 0.286 85 M C -0.588 175.599 176.300 -0.189 0.000 1.232 85 M CA -0.954 54.308 55.300 -0.063 0.000 0.877 85 M CB 1.717 34.321 32.600 0.006 0.000 1.726 85 M HN 0.130 nan 8.290 nan 0.000 0.463 86 W N 2.282 123.679 121.300 0.161 0.000 2.202 86 W HA 0.415 5.077 4.660 0.003 0.000 0.332 86 W C 0.094 176.645 176.519 0.054 0.000 1.263 86 W CA 0.255 57.690 57.345 0.151 0.000 1.223 86 W CB 0.449 30.013 29.460 0.174 0.000 1.128 86 W HN 0.461 nan 8.180 nan 0.000 0.573 87 Q N 1.546 121.513 119.800 0.278 0.000 2.501 87 Q HA 0.611 4.954 4.340 0.004 0.000 0.288 87 Q C -1.362 174.744 176.000 0.177 0.000 1.051 87 Q CA -1.313 54.592 55.803 0.170 0.000 0.788 87 Q CB 2.489 31.275 28.738 0.080 0.000 1.469 87 Q HN 0.623 nan 8.270 nan 0.000 0.416 88 Q N 0.275 120.151 119.800 0.127 0.000 2.377 88 Q HA 0.655 4.998 4.340 0.004 0.000 0.279 88 Q C -1.537 174.520 176.000 0.095 0.000 1.049 88 Q CA -0.854 55.015 55.803 0.110 0.000 0.825 88 Q CB 2.347 31.145 28.738 0.100 0.000 1.401 88 Q HN 0.576 nan 8.270 nan 0.000 0.404 89 S N 1.330 117.089 115.700 0.098 0.000 2.472 89 S HA 0.428 4.900 4.470 0.004 0.000 0.303 89 S C -1.039 173.735 174.600 0.289 0.000 1.099 89 S CA -0.757 57.528 58.200 0.143 0.000 1.077 89 S CB 1.250 64.441 63.200 -0.014 0.000 1.031 89 S HN 0.535 nan 8.310 nan 0.000 0.487 90 E N 1.004 121.378 120.200 0.290 0.000 2.187 90 E HA 0.640 4.993 4.350 0.004 0.000 0.268 90 E C -0.075 176.523 176.600 -0.002 0.000 0.896 90 E CA -0.837 55.656 56.400 0.155 0.000 0.766 90 E CB 2.101 31.834 29.700 0.055 0.000 1.142 90 E HN 0.666 nan 8.360 nan 0.000 0.408 91 G N 1.876 110.439 108.800 -0.396 0.000 2.798 91 G HA2 0.604 4.567 3.960 0.004 0.000 0.286 91 G HA3 0.604 4.567 3.960 0.004 0.000 0.286 91 G C -1.161 173.412 174.900 -0.546 0.000 1.389 91 G CA -0.702 43.852 45.100 -0.911 0.000 0.894 91 G HN 0.255 nan 8.290 nan 0.000 0.488 92 K N -0.484 119.616 120.400 -0.500 0.000 2.443 92 K HA 0.681 5.004 4.320 0.004 0.000 0.252 92 K C -0.852 175.516 176.600 -0.386 0.000 0.933 92 K CA -0.568 55.498 56.287 -0.367 0.000 0.792 92 K CB 2.532 34.927 32.500 -0.176 0.000 1.185 92 K HN 0.676 nan 8.250 nan 0.000 0.425 93 A N 2.852 125.346 122.820 -0.543 0.000 2.355 93 A HA 0.709 5.032 4.320 0.004 0.000 0.317 93 A C -1.665 175.464 177.584 -0.759 0.000 1.094 93 A CA -0.570 51.177 52.037 -0.484 0.000 0.764 93 A CB 0.537 19.246 19.000 -0.484 0.000 1.230 93 A HN 0.637 nan 8.150 nan 0.000 0.448 94 Y N 0.451 120.637 120.300 -0.191 0.000 2.462 94 Y HA 0.555 5.107 4.550 0.004 0.000 0.346 94 Y C -0.316 175.454 175.900 -0.218 0.000 0.976 94 Y CA -0.817 57.169 58.100 -0.189 0.000 1.044 94 Y CB 1.485 39.881 38.460 -0.106 0.000 1.230 94 Y HN 0.624 nan 8.280 nan 0.000 0.455 95 F N 1.056 121.049 119.950 0.072 0.000 2.572 95 F HA 0.036 4.566 4.527 0.004 0.000 0.370 95 F C 1.704 177.504 175.800 -0.000 0.000 1.103 95 F CA 0.415 58.417 58.000 0.005 0.000 1.286 95 F CB 0.720 39.719 39.000 -0.001 0.000 1.105 95 F HN 0.626 nan 8.300 nan 0.000 0.583 96 T N -0.983 113.660 114.554 0.149 0.000 3.067 96 T HA 0.364 4.717 4.350 0.004 0.000 0.257 96 T C 0.975 175.697 174.700 0.038 0.000 1.105 96 T CA 0.519 62.661 62.100 0.071 0.000 1.104 96 T CB -0.159 68.757 68.868 0.080 0.000 0.925 96 T HN 0.690 nan 8.240 nan 0.000 0.498 97 G N 0.857 109.669 108.800 0.020 0.000 3.265 97 G HA2 0.631 4.593 3.960 0.004 0.000 0.171 97 G HA3 0.631 4.593 3.960 0.004 0.000 0.171 97 G C -0.609 174.257 174.900 -0.057 0.000 1.110 97 G CA -0.415 44.662 45.100 -0.038 0.000 0.855 97 G HN 0.507 nan 8.290 nan 0.000 0.658 98 A N 1.023 123.772 122.820 -0.118 0.000 2.483 98 A HA 0.522 4.845 4.320 0.004 0.000 0.238 98 A C -0.811 176.548 177.584 -0.375 0.000 1.070 98 A CA -0.341 51.587 52.037 -0.181 0.000 0.770 98 A CB 0.285 19.199 19.000 -0.143 0.000 1.008 98 A HN 0.343 nan 8.150 nan 0.000 0.497 99 P HA -0.092 nan 4.420 nan 0.000 0.230 99 P C 1.046 177.973 177.300 -0.622 0.000 1.158 99 P CA 1.630 64.014 63.100 -1.192 0.000 0.769 99 P CB -0.216 31.022 31.700 -0.770 0.000 0.807 100 T N -3.759 110.634 114.554 -0.267 0.000 3.100 100 T HA 0.053 4.405 4.350 0.004 0.000 0.253 100 T C 1.021 175.725 174.700 0.007 0.000 1.118 100 T CA -0.144 61.928 62.100 -0.048 0.000 1.058 100 T CB -0.171 68.673 68.868 -0.040 0.000 0.953 100 T HN 0.040 nan 8.240 nan 0.000 0.515 101 R N 1.314 121.757 120.500 -0.096 0.000 2.207 101 R HA 0.607 4.950 4.340 0.004 0.000 0.334 101 R C -0.073 176.161 176.300 -0.110 0.000 1.013 101 R CA -0.469 55.564 56.100 -0.111 0.000 0.858 101 R CB 0.505 30.693 30.300 -0.187 0.000 1.094 101 R HN 0.193 nan 8.270 nan 0.000 0.457 102 A N 3.913 126.564 122.820 -0.281 0.000 3.074 102 A HA 0.378 4.700 4.320 0.004 0.000 0.251 102 A C -0.232 177.156 177.584 -0.327 0.000 1.695 102 A CA 0.026 51.678 52.037 -0.642 0.000 1.343 102 A CB -0.222 18.047 19.000 -1.218 0.000 1.078 102 A HN 0.683 nan 8.150 nan 0.000 0.644 103 A N 0.805 123.542 122.820 -0.139 0.000 2.343 103 A HA 0.759 5.081 4.320 0.004 0.000 0.308 103 A C -0.767 176.816 177.584 -0.003 0.000 1.092 103 A CA -0.358 51.645 52.037 -0.056 0.000 0.751 103 A CB 0.740 19.643 19.000 -0.161 0.000 1.203 103 A HN 0.451 nan 8.150 nan 0.000 0.452 104 L N 1.371 122.595 121.223 0.001 0.000 2.327 104 L HA 0.655 4.998 4.340 0.004 0.000 0.258 104 L C -0.021 176.875 176.870 0.044 0.000 1.024 104 L CA -0.629 54.163 54.840 -0.080 0.000 0.825 104 L CB 2.274 44.125 42.059 -0.346 0.000 1.386 104 L HN 0.778 nan 8.230 nan 0.000 0.417 105 K N 0.074 120.499 120.400 0.042 0.000 2.270 105 K HA 0.870 5.193 4.320 0.004 0.000 0.255 105 K C -1.562 175.185 176.600 0.245 0.000 0.936 105 K CA -0.759 55.615 56.287 0.146 0.000 0.809 105 K CB 2.230 34.758 32.500 0.046 0.000 1.131 105 K HN 0.277 nan 8.250 nan 0.000 0.427 106 V N 1.206 121.308 119.914 0.314 0.000 2.588 106 V HA 0.446 4.569 4.120 0.004 0.000 0.304 106 V C -0.819 175.288 176.094 0.023 0.000 1.042 106 V CA -0.828 61.552 62.300 0.133 0.000 0.877 106 V CB 1.602 33.435 31.823 0.017 0.000 0.996 106 V HN 0.926 nan 8.190 nan 0.000 0.425 107 S N 2.665 118.167 115.700 -0.329 0.000 2.500 107 S HA 0.727 5.199 4.470 0.004 0.000 0.301 107 S C -0.467 173.866 174.600 -0.445 0.000 1.092 107 S CA -0.373 57.507 58.200 -0.532 0.000 1.030 107 S CB 1.104 63.594 63.200 -1.184 0.000 1.031 107 S HN 0.492 nan 8.310 nan 0.000 0.483 108 F N 3.177 123.041 119.950 -0.144 0.000 2.682 108 F HA 0.498 5.027 4.527 0.004 0.000 0.308 108 F C -0.083 175.746 175.800 0.048 0.000 1.093 108 F CA -0.384 57.572 58.000 -0.072 0.000 1.244 108 F CB 0.696 39.628 39.000 -0.113 0.000 1.052 108 F HN 0.583 nan 8.300 nan 0.000 0.573 109 F N 0.281 120.231 119.950 -0.000 0.000 3.102 109 F HA 0.479 5.008 4.527 0.003 0.000 0.359 109 F C 0.276 176.132 175.800 0.093 0.000 1.243 109 F CA -0.424 57.591 58.000 0.026 0.000 1.215 109 F CB 0.105 39.101 39.000 -0.006 0.000 1.549 109 F HN 0.142 nan 8.300 nan 0.000 0.657 110 G N 6.199 114.751 108.800 -0.413 0.000 2.578 110 G HA2 -0.261 3.701 3.960 0.004 0.000 0.275 110 G HA3 -0.261 3.701 3.960 0.004 0.000 0.275 110 G C -2.403 172.353 174.900 -0.241 0.000 1.271 110 G CA -0.157 44.724 45.100 -0.366 0.000 0.941 110 G HN 0.598 nan 8.290 nan 0.000 0.564 111 P HA 0.403 nan 4.420 nan 0.000 0.220 111 P C -0.802 176.134 177.300 -0.606 0.000 1.793 111 P CA 0.155 63.025 63.100 -0.384 0.000 0.917 111 P CB -0.655 30.788 31.700 -0.428 0.000 1.755 112 F N 0.338 120.230 119.950 -0.095 0.000 2.499 112 F HA 0.417 4.946 4.527 0.004 0.000 0.333 112 F C 0.070 175.791 175.800 -0.131 0.000 1.138 112 F CA -0.891 57.106 58.000 -0.007 0.000 0.945 112 F CB 1.373 40.401 39.000 0.046 0.000 1.181 112 F HN -0.103 nan 8.300 nan 0.000 0.435 113 Y N 0.725 121.121 120.300 0.161 0.000 2.485 113 Y HA 0.752 5.305 4.550 0.004 0.000 0.345 113 Y C 0.474 176.439 175.900 0.108 0.000 0.998 113 Y CA -1.239 56.929 58.100 0.113 0.000 1.059 113 Y CB 2.496 40.995 38.460 0.065 0.000 1.234 113 Y HN 0.650 nan 8.280 nan 0.000 0.461 114 G N 0.027 108.980 108.800 0.255 0.000 2.481 114 G HA2 0.515 4.477 3.960 0.004 0.000 0.315 114 G HA3 0.515 4.477 3.960 0.004 0.000 0.315 114 G C -0.641 174.371 174.900 0.188 0.000 1.231 114 G CA -0.912 44.288 45.100 0.167 0.000 0.968 114 G HN 0.863 nan 8.290 nan 0.000 0.482 115 G N -0.937 107.955 108.800 0.154 0.000 2.403 115 G HA2 0.438 4.400 3.960 0.004 0.000 0.259 115 G HA3 0.438 4.400 3.960 0.004 0.000 0.259 115 G C -1.274 173.755 174.900 0.215 0.000 1.244 115 G CA -0.161 45.045 45.100 0.178 0.000 0.849 115 G HN 0.601 nan 8.290 nan 0.000 0.532 116 Y N 1.800 122.134 120.300 0.057 0.000 2.326 116 Y HA 0.459 5.011 4.550 0.004 0.000 0.329 116 Y C -0.694 175.188 175.900 -0.030 0.000 0.973 116 Y CA -1.328 56.777 58.100 0.009 0.000 1.162 116 Y CB 1.379 39.797 38.460 -0.070 0.000 1.147 116 Y HN 0.567 nan 8.280 nan 0.000 0.456 117 N N 4.513 123.148 118.700 -0.109 0.000 2.448 117 N HA 0.445 5.188 4.740 0.004 0.000 0.279 117 N C -1.732 173.655 175.510 -0.205 0.000 1.025 117 N CA -0.767 52.246 53.050 -0.062 0.000 0.898 117 N CB 2.314 40.840 38.487 0.064 0.000 1.303 117 N HN 0.251 nan 8.380 nan 0.000 0.495 118 V N 3.545 123.317 119.914 -0.238 0.000 2.372 118 V HA 0.137 4.260 4.120 0.004 0.000 0.261 118 V C 1.333 177.343 176.094 -0.140 0.000 1.055 118 V CA -0.231 61.924 62.300 -0.242 0.000 0.930 118 V CB -0.272 31.341 31.823 -0.349 0.000 1.031 118 V HN 0.754 nan 8.190 nan 0.000 0.479 119 I N 1.779 122.291 120.570 -0.096 0.000 3.941 119 I HA 0.699 4.872 4.170 0.004 0.000 0.321 119 I C 0.771 176.876 176.117 -0.020 0.000 1.284 119 I CA 0.190 61.466 61.300 -0.041 0.000 1.226 119 I CB 0.442 38.426 38.000 -0.026 0.000 1.045 119 I HN 0.499 nan 8.210 nan 0.000 0.420 120 A N 1.647 124.453 122.820 -0.023 0.000 2.520 120 A HA 0.817 5.139 4.320 0.004 0.000 0.298 120 A C -1.658 175.943 177.584 0.028 0.000 1.051 120 A CA -0.455 51.590 52.037 0.013 0.000 0.690 120 A CB 2.099 21.116 19.000 0.029 0.000 1.281 120 A HN 0.260 nan 8.150 nan 0.000 0.402 121 L N 2.579 123.824 121.223 0.038 0.000 2.543 121 L HA 0.480 4.823 4.340 0.004 0.000 0.265 121 L C -0.944 175.945 176.870 0.033 0.000 0.945 121 L CA -0.337 54.525 54.840 0.037 0.000 0.869 121 L CB 1.933 43.978 42.059 -0.023 0.000 1.294 121 L HN 0.876 nan 8.230 nan 0.000 0.405 122 D N 3.428 123.883 120.400 0.091 0.000 2.339 122 D HA 0.125 4.768 4.640 0.004 0.000 0.245 122 D C 0.376 176.699 176.300 0.038 0.000 1.115 122 D CA -0.297 53.767 54.000 0.106 0.000 0.917 122 D CB 1.277 42.204 40.800 0.212 0.000 1.192 122 D HN 0.669 nan 8.370 nan 0.000 0.428 123 R N 0.251 120.803 120.500 0.086 0.000 2.237 123 R HA -0.053 4.290 4.340 0.004 0.000 0.219 123 R C 1.150 177.596 176.300 0.243 0.000 1.080 123 R CA 0.867 57.044 56.100 0.128 0.000 0.995 123 R CB 0.115 30.487 30.300 0.121 0.000 0.875 123 R HN 0.603 nan 8.270 nan 0.000 0.462 124 E N -0.417 119.908 120.200 0.208 0.000 2.463 124 E HA -0.015 4.337 4.350 0.004 0.000 0.193 124 E C -0.764 176.030 176.600 0.323 0.000 1.041 124 E CA -0.176 56.364 56.400 0.234 0.000 0.879 124 E CB 0.344 30.113 29.700 0.115 0.000 0.997 124 E HN 0.224 nan 8.360 nan 0.000 0.478 125 Y N 0.196 120.575 120.300 0.131 0.000 3.389 125 Y HA -0.291 4.262 4.550 0.004 0.000 0.213 125 Y C 1.116 177.035 175.900 0.032 0.000 1.272 125 Y CA 0.440 58.673 58.100 0.222 0.000 1.444 125 Y CB -2.231 36.355 38.460 0.210 0.000 1.445 125 Y HN 0.146 nan 8.280 nan 0.000 0.583 126 R N -1.039 119.468 120.500 0.013 0.000 2.206 126 R HA 0.228 4.571 4.340 0.004 0.000 0.198 126 R C -0.170 175.902 176.300 -0.379 0.000 0.986 126 R CA 0.954 56.850 56.100 -0.341 0.000 1.029 126 R CB 0.387 30.340 30.300 -0.577 0.000 0.966 126 R HN 0.503 nan 8.270 nan 0.000 0.487 127 H N -1.142 118.158 119.070 0.384 0.000 3.012 127 H HA 0.715 5.274 4.556 0.004 0.000 0.367 127 H C -1.345 174.185 175.328 0.336 0.000 1.211 127 H CA -0.966 55.325 56.048 0.405 0.000 1.139 127 H CB 2.111 32.006 29.762 0.222 0.000 1.838 127 H HN 0.110 nan 8.280 nan 0.000 0.550 128 A N 1.587 124.610 122.820 0.338 0.000 2.549 128 A HA 0.596 4.919 4.320 0.004 0.000 0.297 128 A C -1.959 175.669 177.584 0.074 0.000 1.061 128 A CA -0.611 51.503 52.037 0.128 0.000 0.690 128 A CB 1.568 20.535 19.000 -0.054 0.000 1.287 128 A HN 0.491 nan 8.150 nan 0.000 0.402 129 L N 2.098 123.337 121.223 0.027 0.000 2.305 129 L HA 0.748 5.090 4.340 0.004 0.000 0.284 129 L C -1.186 175.634 176.870 -0.084 0.000 1.013 129 L CA -0.305 54.525 54.840 -0.017 0.000 0.819 129 L CB 1.657 43.698 42.059 -0.029 0.000 1.227 129 L HN 0.476 nan 8.230 nan 0.000 0.417 130 V N 4.374 124.239 119.914 -0.082 0.000 2.487 130 V HA 0.508 4.631 4.120 0.004 0.000 0.298 130 V C -0.152 175.910 176.094 -0.052 0.000 1.028 130 V CA -0.672 61.525 62.300 -0.171 0.000 0.860 130 V CB 1.612 33.228 31.823 -0.344 0.000 0.991 130 V HN 1.006 nan 8.190 nan 0.000 0.427 131 C N 2.617 121.854 119.300 -0.104 0.000 2.470 131 C HA 1.005 5.468 4.460 0.004 0.000 0.341 131 C C 0.939 176.046 174.990 0.195 0.000 1.190 131 C CA -0.047 58.980 59.018 0.015 0.000 1.904 131 C CB 0.871 28.597 27.740 -0.022 0.000 2.354 131 C HN 0.987 nan 8.230 nan 0.000 0.509 132 G N 0.774 109.786 108.800 0.352 0.000 2.630 132 G HA2 0.591 4.554 3.960 0.004 0.000 0.223 132 G HA3 0.591 4.554 3.960 0.004 0.000 0.223 132 G C -1.721 173.308 174.900 0.216 0.000 1.434 132 G CA -0.439 44.845 45.100 0.307 0.000 1.057 132 G HN 0.640 nan 8.290 nan 0.000 0.570 133 P HA 0.143 nan 4.420 nan 0.000 0.249 133 P C -0.669 176.707 177.300 0.127 0.000 1.229 133 P CA 0.722 63.888 63.100 0.111 0.000 0.788 133 P CB 0.150 31.889 31.700 0.065 0.000 1.072 134 D N -2.531 117.997 120.400 0.213 0.000 2.768 134 D HA 0.156 4.799 4.640 0.004 0.000 0.327 134 D C 0.341 176.752 176.300 0.185 0.000 1.302 134 D CA -0.901 53.192 54.000 0.156 0.000 0.897 134 D CB 0.266 41.148 40.800 0.138 0.000 1.420 134 D HN -0.330 nan 8.370 nan 0.000 0.494 135 R N -0.565 119.925 120.500 -0.017 0.000 2.325 135 R HA 0.149 4.491 4.340 0.004 0.000 0.214 135 R C -0.235 176.163 176.300 0.164 0.000 0.961 135 R CA 0.089 56.108 56.100 -0.134 0.000 1.086 135 R CB -0.062 29.912 30.300 -0.543 0.000 1.037 135 R HN 0.349 nan 8.270 nan 0.000 0.493 136 D N -0.552 119.920 120.400 0.120 0.000 2.339 136 D HA -0.001 4.642 4.640 0.004 0.000 0.217 136 D C -0.583 175.519 176.300 -0.331 0.000 1.050 136 D CA 0.732 54.697 54.000 -0.057 0.000 0.856 136 D CB 0.321 40.970 40.800 -0.252 0.000 0.922 136 D HN 0.145 nan 8.370 nan 0.000 0.518 137 Y N 0.440 120.771 120.300 0.052 0.000 2.332 137 Y HA 0.485 5.037 4.550 0.004 0.000 0.326 137 Y C -0.448 175.076 175.900 -0.627 0.000 0.978 137 Y CA -0.999 56.923 58.100 -0.297 0.000 1.205 137 Y CB 1.679 40.103 38.460 -0.060 0.000 1.131 137 Y HN -0.272 nan 8.280 nan 0.000 0.462 138 L N 3.926 124.447 121.223 -1.170 0.000 2.513 138 L HA 0.615 4.957 4.340 0.004 0.000 0.261 138 L C -2.108 174.205 176.870 -0.928 0.000 0.945 138 L CA -0.894 53.263 54.840 -1.138 0.000 0.848 138 L CB 1.771 42.717 42.059 -1.856 0.000 1.334 138 L HN 0.589 nan 8.230 nan 0.000 0.407 139 W N 5.694 126.888 121.300 -0.176 0.000 3.022 139 W HA 0.571 5.234 4.660 0.004 0.000 0.335 139 W C -0.969 175.525 176.519 -0.042 0.000 1.133 139 W CA -0.686 56.648 57.345 -0.018 0.000 1.219 139 W CB 2.141 31.593 29.460 -0.012 0.000 1.409 139 W HN 0.296 nan 8.180 nan 0.000 0.507 140 I N 3.792 124.436 120.570 0.123 0.000 2.339 140 I HA 0.317 4.489 4.170 0.004 0.000 0.290 140 I C -0.173 176.039 176.117 0.159 0.000 0.994 140 I CA -0.593 60.737 61.300 0.050 0.000 1.191 140 I CB 0.999 38.919 38.000 -0.134 0.000 1.343 140 I HN 0.040 nan 8.210 nan 0.000 0.458 141 L N 5.179 126.521 121.223 0.199 0.000 2.334 141 L HA 0.668 5.010 4.340 0.004 0.000 0.273 141 L C -0.096 177.080 176.870 0.510 0.000 1.013 141 L CA -0.492 54.528 54.840 0.299 0.000 0.816 141 L CB 1.979 44.086 42.059 0.079 0.000 1.278 141 L HN 0.533 nan 8.230 nan 0.000 0.431 142 S N 0.228 116.311 115.700 0.638 0.000 2.541 142 S HA 0.407 4.879 4.470 0.004 0.000 0.271 142 S C 0.385 175.225 174.600 0.400 0.000 1.133 142 S CA -0.727 57.806 58.200 0.555 0.000 0.876 142 S CB 1.763 65.226 63.200 0.438 0.000 1.105 142 S HN 0.591 nan 8.310 nan 0.000 0.470 143 R N 1.247 121.774 120.500 0.046 0.000 2.189 143 R HA 0.040 4.382 4.340 0.004 0.000 0.223 143 R C 0.919 177.304 176.300 0.142 0.000 1.092 143 R CA 1.008 57.042 56.100 -0.111 0.000 0.989 143 R CB -1.029 29.077 30.300 -0.323 0.000 0.876 143 R HN 0.821 nan 8.270 nan 0.000 0.457 144 T N -1.952 112.681 114.554 0.130 0.000 2.918 144 T HA 0.363 4.715 4.350 0.004 0.000 0.286 144 T C -2.131 172.438 174.700 -0.219 0.000 1.026 144 T CA -2.083 60.007 62.100 -0.017 0.000 1.031 144 T CB 2.863 71.726 68.868 -0.008 0.000 1.046 144 T HN -0.179 nan 8.240 nan 0.000 0.479 145 P HA 0.074 nan 4.420 nan 0.000 0.229 145 P C 0.632 177.812 177.300 -0.200 0.000 1.160 145 P CA 0.596 63.249 63.100 -0.745 0.000 0.777 145 P CB -0.132 31.035 31.700 -0.888 0.000 0.814 146 T N -1.806 112.684 114.554 -0.107 0.000 2.930 146 T HA 0.707 5.060 4.350 0.004 0.000 0.290 146 T C -0.035 174.692 174.700 0.046 0.000 1.052 146 T CA -1.024 61.071 62.100 -0.008 0.000 1.017 146 T CB 1.920 70.774 68.868 -0.023 0.000 1.137 146 T HN 0.011 nan 8.240 nan 0.000 0.511 147 I N -0.942 119.661 120.570 0.056 0.000 2.892 147 I HA 0.735 4.907 4.170 0.004 0.000 0.306 147 I C 0.192 176.304 176.117 -0.009 0.000 1.078 147 I CA -1.239 60.090 61.300 0.049 0.000 1.032 147 I CB 2.318 40.343 38.000 0.041 0.000 1.229 147 I HN 0.850 nan 8.210 nan 0.000 0.435 148 S N 1.684 117.369 115.700 -0.026 0.000 2.584 148 S HA 0.087 4.559 4.470 0.004 0.000 0.270 148 S C 0.621 175.184 174.600 -0.062 0.000 1.346 148 S CA -0.175 58.002 58.200 -0.038 0.000 1.018 148 S CB 0.998 64.183 63.200 -0.026 0.000 0.899 148 S HN 0.778 nan 8.310 nan 0.000 0.542 149 D N 0.912 121.275 120.400 -0.061 0.000 2.133 149 D HA -0.174 4.469 4.640 0.004 0.000 0.195 149 D C 1.760 178.028 176.300 -0.053 0.000 0.997 149 D CA 1.809 55.767 54.000 -0.069 0.000 0.840 149 D CB -0.182 40.581 40.800 -0.062 0.000 0.947 149 D HN 0.907 nan 8.370 nan 0.000 0.452 150 E N 0.242 120.417 120.200 -0.042 0.000 2.051 150 E HA -0.143 4.209 4.350 0.004 0.000 0.192 150 E C 2.196 178.769 176.600 -0.045 0.000 0.991 150 E CA 0.836 57.218 56.400 -0.031 0.000 0.799 150 E CB 0.170 29.858 29.700 -0.019 0.000 0.748 150 E HN 0.005 nan 8.360 nan 0.000 0.449 151 V N 1.364 121.224 119.914 -0.089 0.000 2.358 151 V HA -0.249 3.874 4.120 0.004 0.000 0.246 151 V C 2.500 178.534 176.094 -0.100 0.000 1.047 151 V CA 2.123 64.324 62.300 -0.165 0.000 1.035 151 V CB -0.557 31.020 31.823 -0.410 0.000 0.658 151 V HN 0.299 nan 8.190 nan 0.000 0.452 152 K N -0.334 120.027 120.400 -0.066 0.000 2.032 152 K HA -0.246 4.077 4.320 0.004 0.000 0.209 152 K C 2.261 178.880 176.600 0.033 0.000 1.048 152 K CA 1.696 57.984 56.287 0.001 0.000 0.927 152 K CB -0.162 32.314 32.500 -0.039 0.000 0.712 152 K HN 0.400 nan 8.250 nan 0.000 0.441 153 Q N 0.345 120.150 119.800 0.008 0.000 2.170 153 Q HA -0.204 4.139 4.340 0.004 0.000 0.203 153 Q C 1.974 178.002 176.000 0.046 0.000 0.976 153 Q CA 1.531 57.353 55.803 0.032 0.000 0.858 153 Q CB -0.010 28.736 28.738 0.014 0.000 0.907 153 Q HN 0.556 nan 8.270 nan 0.000 0.433 154 E N -0.090 120.127 120.200 0.027 0.000 2.072 154 E HA -0.138 4.214 4.350 0.004 0.000 0.191 154 E C 1.923 178.554 176.600 0.052 0.000 0.985 154 E CA 0.613 57.034 56.400 0.035 0.000 0.801 154 E CB 0.194 29.906 29.700 0.021 0.000 0.750 154 E HN 0.164 nan 8.360 nan 0.000 0.452 155 M N 0.428 120.058 119.600 0.051 0.000 2.132 155 M HA -0.123 4.359 4.480 0.004 0.000 0.263 155 M C 2.420 178.786 176.300 0.110 0.000 1.065 155 M CA 1.162 56.502 55.300 0.067 0.000 1.122 155 M CB -0.827 31.805 32.600 0.054 0.000 1.365 155 M HN 0.243 nan 8.290 nan 0.000 0.411 156 L N -0.197 121.113 121.223 0.145 0.000 2.083 156 L HA -0.169 4.174 4.340 0.004 0.000 0.209 156 L C 2.739 179.707 176.870 0.164 0.000 1.083 156 L CA 1.112 56.080 54.840 0.213 0.000 0.752 156 L CB -0.913 41.285 42.059 0.231 0.000 0.899 156 L HN 0.267 nan 8.230 nan 0.000 0.433 157 A N -0.391 122.499 122.820 0.116 0.000 1.898 157 A HA -0.120 4.202 4.320 0.004 0.000 0.216 157 A C 2.324 179.965 177.584 0.096 0.000 1.181 157 A CA 1.542 53.637 52.037 0.097 0.000 0.620 157 A CB -0.688 18.355 19.000 0.072 0.000 0.819 157 A HN 0.186 nan 8.150 nan 0.000 0.442 158 V N -0.052 119.913 119.914 0.086 0.000 2.358 158 V HA -0.239 3.884 4.120 0.004 0.000 0.246 158 V C 3.065 179.217 176.094 0.097 0.000 1.047 158 V CA 1.835 64.182 62.300 0.078 0.000 1.035 158 V CB -1.317 30.539 31.823 0.054 0.000 0.658 158 V HN 0.612 nan 8.190 nan 0.000 0.452 159 A N -0.029 122.847 122.820 0.093 0.000 1.873 159 A HA -0.286 4.036 4.320 0.004 0.000 0.218 159 A C 2.412 180.144 177.584 0.247 0.000 1.193 159 A CA 2.844 54.940 52.037 0.099 0.000 0.629 159 A CB -1.158 17.902 19.000 0.101 0.000 0.826 159 A HN 0.504 nan 8.150 nan 0.000 0.447 160 T N -0.955 113.715 114.554 0.194 0.000 2.746 160 T HA -0.144 4.209 4.350 0.004 0.000 0.267 160 T C 2.047 176.832 174.700 0.142 0.000 1.039 160 T CA 1.396 63.597 62.100 0.169 0.000 1.142 160 T CB -0.260 68.687 68.868 0.133 0.000 0.866 160 T HN 0.551 nan 8.240 nan 0.000 0.444 161 R N 1.035 121.610 120.500 0.125 0.000 2.117 161 R HA -0.114 4.229 4.340 0.004 0.000 0.243 161 R C 1.343 177.712 176.300 0.115 0.000 1.143 161 R CA 1.318 57.479 56.100 0.101 0.000 0.968 161 R CB -0.021 30.331 30.300 0.087 0.000 0.863 161 R HN 0.241 nan 8.270 nan 0.000 0.444 162 E N -0.875 119.434 120.200 0.182 0.000 2.403 162 E HA 0.085 4.438 4.350 0.004 0.000 0.188 162 E C 0.750 177.454 176.600 0.172 0.000 1.056 162 E CA 0.650 57.182 56.400 0.221 0.000 0.892 162 E CB 0.807 30.705 29.700 0.331 0.000 1.049 162 E HN 0.637 nan 8.360 nan 0.000 0.465 163 G N 0.792 109.661 108.800 0.115 0.000 2.175 163 G HA2 -0.274 3.688 3.960 0.004 0.000 0.244 163 G HA3 -0.274 3.688 3.960 0.004 0.000 0.244 163 G C 0.078 174.918 174.900 -0.101 0.000 0.982 163 G CA -0.216 44.861 45.100 -0.037 0.000 0.641 163 G HN 0.201 nan 8.290 nan 0.000 0.527 164 F N 1.051 121.019 119.950 0.030 0.000 2.380 164 F HA 0.542 5.072 4.527 0.004 0.000 0.325 164 F C 0.679 176.519 175.800 0.066 0.000 1.136 164 F CA -0.595 57.440 58.000 0.059 0.000 1.171 164 F CB 0.883 39.898 39.000 0.025 0.000 1.230 164 F HN -0.014 nan 8.300 nan 0.000 0.554 165 D N 1.362 121.899 120.400 0.229 0.000 2.443 165 D HA 0.176 4.818 4.640 0.004 0.000 0.221 165 D C 0.772 177.077 176.300 0.007 0.000 1.097 165 D CA -0.319 53.714 54.000 0.055 0.000 0.865 165 D CB 1.135 41.887 40.800 -0.080 0.000 1.034 165 D HN 0.335 nan 8.370 nan 0.000 0.511 166 V N 2.101 122.086 119.914 0.119 0.000 3.141 166 V HA -0.111 4.011 4.120 0.004 0.000 0.265 166 V C 1.866 178.041 176.094 0.135 0.000 1.126 166 V CA 1.524 63.939 62.300 0.190 0.000 1.141 166 V CB -1.013 31.038 31.823 0.380 0.000 0.743 166 V HN 0.504 nan 8.190 nan 0.000 0.492 167 S N 0.481 116.192 115.700 0.019 0.000 2.469 167 S HA -0.132 4.340 4.470 0.004 0.000 0.238 167 S C 1.739 176.254 174.600 -0.143 0.000 0.998 167 S CA 1.195 59.395 58.200 0.000 0.000 0.957 167 S CB -0.674 62.513 63.200 -0.022 0.000 0.764 167 S HN 0.748 nan 8.310 nan 0.000 0.514 168 K N 0.010 120.134 120.400 -0.459 0.000 2.486 168 K HA 0.144 4.467 4.320 0.004 0.000 0.194 168 K C -0.478 175.759 176.600 -0.605 0.000 1.033 168 K CA -0.033 55.786 56.287 -0.780 0.000 1.004 168 K CB -0.179 31.386 32.500 -1.558 0.000 0.798 168 K HN 0.371 nan 8.250 nan 0.000 0.495 169 F N 1.720 121.515 119.950 -0.258 0.000 2.578 169 F HA -0.007 4.522 4.527 0.004 0.000 0.376 169 F C 0.917 176.528 175.800 -0.315 0.000 1.085 169 F CA -0.364 57.501 58.000 -0.225 0.000 1.260 169 F CB 0.238 38.972 39.000 -0.443 0.000 1.095 169 F HN -0.147 nan 8.300 nan 0.000 0.573 170 I N 3.822 124.354 120.570 -0.064 0.000 2.353 170 I HA 0.062 4.234 4.170 0.004 0.000 0.293 170 I C -0.714 175.257 176.117 -0.244 0.000 0.992 170 I CA -1.161 60.091 61.300 -0.080 0.000 1.268 170 I CB 0.880 38.860 38.000 -0.034 0.000 1.387 170 I HN 0.550 nan 8.210 nan 0.000 0.478 171 W N 6.234 127.579 121.300 0.074 0.000 2.311 171 W HA 0.431 5.093 4.660 0.004 0.000 0.317 171 W C 0.055 176.603 176.519 0.047 0.000 1.065 171 W CA -0.579 56.787 57.345 0.036 0.000 1.364 171 W CB 0.817 30.283 29.460 0.010 0.000 1.233 171 W HN 0.121 nan 8.180 nan 0.000 0.409 172 V N 4.565 124.591 119.914 0.187 0.000 2.686 172 V HA 0.002 4.125 4.120 0.004 0.000 0.295 172 V C 0.728 176.922 176.094 0.167 0.000 1.055 172 V CA -0.836 61.556 62.300 0.153 0.000 1.050 172 V CB 0.598 32.509 31.823 0.147 0.000 0.984 172 V HN 0.350 nan 8.190 nan 0.000 0.482 173 Q N 4.549 124.431 119.800 0.136 0.000 2.255 173 Q HA 0.178 4.521 4.340 0.004 0.000 0.280 173 Q C -0.541 175.542 176.000 0.138 0.000 1.068 173 Q CA 0.300 56.174 55.803 0.119 0.000 0.911 173 Q CB 0.630 29.425 28.738 0.095 0.000 1.157 173 Q HN 0.587 nan 8.270 nan 0.000 0.380 174 Q N 2.110 121.982 119.800 0.119 0.000 2.456 174 Q HA 0.538 4.881 4.340 0.004 0.000 0.283 174 Q C -2.026 174.011 176.000 0.061 0.000 1.084 174 Q CA -1.639 54.234 55.803 0.117 0.000 0.801 174 Q CB 1.284 30.075 28.738 0.090 0.000 1.434 174 Q HN 0.483 nan 8.270 nan 0.000 0.419 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.110 63.100 0.016 0.000 0.800 175 P CB 0.000 31.721 31.700 0.035 0.000 0.726