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 2qhl_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIKELHVKTV KRGENVTMEc SMSKVKDKDK LAWYRQSFGK VPQYFVRYYS DATA SEQUENCE SNSGYKFAEG FKDSRFSMTV NDQKFDLNII GTREDDGGEY FcGEVEGNTI DATA SEQUENCE KFTSGTRLQF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.805 40.800 0.008 0.000 0.688 3 I N 0.280 120.852 120.570 0.004 0.000 2.437 3 I HA 0.333 4.504 4.170 0.001 0.000 0.298 3 I C 0.404 176.529 176.117 0.013 0.000 0.984 3 I CA -0.706 60.596 61.300 0.004 0.000 1.214 3 I CB 1.024 39.023 38.000 -0.002 0.000 1.365 3 I HN 0.175 nan 8.210 nan 0.000 0.469 4 K N 4.510 124.919 120.400 0.015 0.000 2.382 4 K HA 0.146 4.466 4.320 0.001 0.000 0.275 4 K C -0.206 176.416 176.600 0.037 0.000 1.009 4 K CA 0.018 56.321 56.287 0.026 0.000 0.970 4 K CB 0.554 33.068 32.500 0.022 0.000 0.934 4 K HN 0.445 nan 8.250 nan 0.000 0.479 5 E N 3.494 123.728 120.200 0.056 0.000 2.354 5 E HA 0.072 4.422 4.350 0.001 0.000 0.269 5 E C -0.134 176.525 176.600 0.097 0.000 1.036 5 E CA -0.330 56.118 56.400 0.080 0.000 0.876 5 E CB 0.676 30.434 29.700 0.096 0.000 1.009 5 E HN 0.511 nan 8.360 nan 0.000 0.416 6 L N 2.599 123.896 121.223 0.122 0.000 2.426 6 L HA 0.077 4.418 4.340 0.001 0.000 0.271 6 L C 0.894 177.898 176.870 0.223 0.000 1.169 6 L CA 0.034 54.970 54.840 0.160 0.000 0.836 6 L CB 0.029 42.206 42.059 0.197 0.000 1.112 6 L HN 0.372 nan 8.230 nan 0.000 0.465 7 H N 1.435 120.581 119.070 0.127 0.000 2.886 7 H HA 0.151 4.707 4.556 0.001 0.000 0.329 7 H C -0.571 174.806 175.328 0.082 0.000 1.044 7 H CA -0.704 55.400 56.048 0.093 0.000 1.456 7 H CB 1.007 30.827 29.762 0.096 0.000 1.464 7 H HN 0.227 nan 8.280 nan 0.000 0.573 8 V N 5.658 125.667 119.914 0.158 0.000 2.347 8 V HA 0.157 4.277 4.120 0.001 0.000 0.280 8 V C -0.165 175.946 176.094 0.027 0.000 1.021 8 V CA -0.618 61.736 62.300 0.089 0.000 0.847 8 V CB 1.085 32.948 31.823 0.067 0.000 0.990 8 V HN 0.710 nan 8.190 nan 0.000 0.444 9 K N 3.007 123.408 120.400 0.001 0.000 2.339 9 K HA 0.507 4.828 4.320 0.001 0.000 0.264 9 K C -0.423 176.101 176.600 -0.126 0.000 0.986 9 K CA -0.497 55.750 56.287 -0.067 0.000 0.866 9 K CB 1.786 34.234 32.500 -0.086 0.000 1.103 9 K HN 0.543 nan 8.250 nan 0.000 0.441 10 T N 2.860 117.335 114.554 -0.131 0.000 2.723 10 T HA 0.235 4.586 4.350 0.001 0.000 0.297 10 T C 0.151 174.702 174.700 -0.249 0.000 0.925 10 T CA -0.653 61.340 62.100 -0.178 0.000 1.030 10 T CB 0.259 69.066 68.868 -0.103 0.000 0.905 10 T HN 0.398 nan 8.240 nan 0.000 0.502 11 V N 1.430 121.068 119.914 -0.460 0.000 3.019 11 V HA 0.715 4.836 4.120 0.001 0.000 0.317 11 V C -0.458 175.382 176.094 -0.424 0.000 1.094 11 V CA -1.262 60.757 62.300 -0.469 0.000 1.000 11 V CB 1.901 33.397 31.823 -0.545 0.000 1.060 11 V HN 0.593 nan 8.190 nan 0.000 0.443 12 K N 1.259 121.566 120.400 -0.154 0.000 2.207 12 K HA 0.486 4.806 4.320 0.001 0.000 0.255 12 K C -0.450 176.258 176.600 0.180 0.000 0.941 12 K CA -0.873 55.444 56.287 0.049 0.000 0.825 12 K CB 2.394 34.905 32.500 0.018 0.000 1.119 12 K HN 0.800 nan 8.250 nan 0.000 0.430 13 R N 0.685 121.357 120.500 0.286 0.000 2.502 13 R HA -0.031 4.309 4.340 0.001 0.000 0.292 13 R C 0.590 176.951 176.300 0.101 0.000 0.998 13 R CA 1.743 57.974 56.100 0.220 0.000 1.056 13 R CB -0.223 30.130 30.300 0.089 0.000 0.939 13 R HN 0.961 nan 8.270 nan 0.000 0.411 14 G N 2.823 111.670 108.800 0.079 0.000 2.238 14 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 14 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 14 G C 0.051 174.957 174.900 0.010 0.000 0.996 14 G CA 0.142 45.260 45.100 0.030 0.000 0.632 14 G HN 0.685 nan 8.290 nan 0.000 0.503 15 E N 0.999 121.206 120.200 0.012 0.000 2.415 15 E HA 0.315 4.666 4.350 0.001 0.000 0.262 15 E C -0.296 176.274 176.600 -0.051 0.000 1.038 15 E CA -0.377 56.006 56.400 -0.029 0.000 0.921 15 E CB 0.210 29.878 29.700 -0.053 0.000 0.950 15 E HN 0.289 nan 8.360 nan 0.000 0.438 16 N N 2.326 120.985 118.700 -0.068 0.000 2.421 16 N HA 0.286 5.026 4.740 0.001 0.000 0.285 16 N C -1.193 174.244 175.510 -0.122 0.000 1.027 16 N CA -0.397 52.596 53.050 -0.095 0.000 0.918 16 N CB 1.866 40.306 38.487 -0.079 0.000 1.152 16 N HN 0.143 nan 8.380 nan 0.000 0.485 17 V N 1.015 120.826 119.914 -0.171 0.000 2.715 17 V HA 0.578 4.699 4.120 0.001 0.000 0.310 17 V C 0.072 176.030 176.094 -0.226 0.000 1.054 17 V CA -0.553 61.630 62.300 -0.196 0.000 0.928 17 V CB 2.205 33.885 31.823 -0.239 0.000 1.007 17 V HN 0.599 nan 8.190 nan 0.000 0.437 18 T N 4.910 119.352 114.554 -0.186 0.000 2.841 18 T HA 0.609 4.959 4.350 0.001 0.000 0.285 18 T C -0.518 174.088 174.700 -0.157 0.000 0.991 18 T CA -0.366 61.621 62.100 -0.188 0.000 0.966 18 T CB 1.175 69.973 68.868 -0.116 0.000 0.962 18 T HN 0.487 nan 8.240 nan 0.000 0.438 19 M N 2.732 122.189 119.600 -0.238 0.000 2.268 19 M HA 0.410 4.891 4.480 0.001 0.000 0.344 19 M C 0.009 176.355 176.300 0.078 0.000 1.106 19 M CA -0.659 54.563 55.300 -0.129 0.000 1.010 19 M CB 1.744 34.122 32.600 -0.370 0.000 1.649 19 M HN 0.466 nan 8.290 nan 0.000 0.443 20 E N 1.392 121.767 120.200 0.292 0.000 2.231 20 E HA 0.509 4.859 4.350 0.001 0.000 0.277 20 E C -1.328 175.543 176.600 0.452 0.000 0.999 20 E CA -0.588 56.008 56.400 0.327 0.000 0.827 20 E CB 2.280 32.135 29.700 0.258 0.000 1.101 20 E HN 0.648 nan 8.360 nan 0.000 0.393 21 c N 2.269 121.115 118.600 0.410 0.000 2.891 21 c HA 0.433 5.004 4.570 0.001 0.000 0.342 21 c C -0.430 173.805 174.090 0.241 0.000 1.126 21 c CA -0.438 56.060 56.329 0.282 0.000 1.322 21 c CB 1.266 43.927 42.510 0.253 0.000 1.763 21 c HN 0.749 nan 8.230 nan 0.000 0.491 22 S N 4.874 120.657 115.700 0.138 0.000 2.578 22 S HA 0.515 4.985 4.470 0.001 0.000 0.283 22 S C 0.904 175.542 174.600 0.064 0.000 1.195 22 S CA -0.605 57.659 58.200 0.106 0.000 1.050 22 S CB 1.003 64.244 63.200 0.069 0.000 1.012 22 S HN 0.784 nan 8.310 nan 0.000 0.511 23 M N 3.046 122.681 119.600 0.059 0.000 2.541 23 M HA 0.068 4.549 4.480 0.001 0.000 0.252 23 M C 2.036 178.318 176.300 -0.029 0.000 1.125 23 M CA 0.565 55.862 55.300 -0.004 0.000 1.091 23 M CB -1.619 30.991 32.600 0.016 0.000 1.420 23 M HN 0.675 nan 8.290 nan 0.000 0.486 24 S N 1.536 117.233 115.700 -0.004 0.000 2.378 24 S HA -0.197 4.273 4.470 0.001 0.000 0.229 24 S C 1.607 176.188 174.600 -0.031 0.000 1.052 24 S CA 1.690 59.884 58.200 -0.010 0.000 1.084 24 S CB -0.138 63.064 63.200 0.004 0.000 0.950 24 S HN 0.507 nan 8.310 nan 0.000 0.440 25 K N 0.488 120.862 120.400 -0.042 0.000 2.387 25 K HA 0.258 4.579 4.320 0.001 0.000 0.203 25 K C -0.599 175.952 176.600 -0.081 0.000 1.030 25 K CA -0.132 56.123 56.287 -0.054 0.000 1.099 25 K CB 0.892 33.366 32.500 -0.044 0.000 0.863 25 K HN 0.077 nan 8.250 nan 0.000 0.529 26 V N 2.524 122.376 119.914 -0.103 0.000 2.529 26 V HA -0.040 4.081 4.120 0.001 0.000 0.292 26 V C 1.116 177.126 176.094 -0.141 0.000 1.028 26 V CA 0.543 62.754 62.300 -0.147 0.000 1.074 26 V CB 0.944 32.644 31.823 -0.206 0.000 0.958 26 V HN 0.264 nan 8.190 nan 0.000 0.481 27 K N 2.160 122.476 120.400 -0.140 0.000 2.128 27 K HA 0.068 4.389 4.320 0.001 0.000 0.202 27 K C 0.324 176.839 176.600 -0.140 0.000 1.050 27 K CA 0.672 56.886 56.287 -0.122 0.000 0.966 27 K CB 0.248 32.685 32.500 -0.104 0.000 0.759 27 K HN 0.677 nan 8.250 nan 0.000 0.454 28 D N 0.179 120.476 120.400 -0.172 0.000 2.476 28 D HA 0.142 4.783 4.640 0.001 0.000 0.251 28 D C -0.122 176.016 176.300 -0.269 0.000 1.291 28 D CA -0.186 53.702 54.000 -0.186 0.000 0.939 28 D CB 1.133 41.851 40.800 -0.137 0.000 1.221 28 D HN -0.172 nan 8.370 nan 0.000 0.567 29 K N 1.412 121.574 120.400 -0.398 0.000 2.211 29 K HA -0.114 4.207 4.320 0.001 0.000 0.204 29 K C 0.747 177.040 176.600 -0.512 0.000 1.047 29 K CA 0.937 56.800 56.287 -0.707 0.000 0.935 29 K CB 0.298 32.007 32.500 -1.318 0.000 0.728 29 K HN 0.387 nan 8.250 nan 0.000 0.452 30 D N 0.873 121.146 120.400 -0.212 0.000 2.265 30 D HA -0.125 4.516 4.640 0.001 0.000 0.208 30 D C 1.134 177.413 176.300 -0.035 0.000 0.977 30 D CA 1.200 55.211 54.000 0.018 0.000 0.871 30 D CB 0.079 40.885 40.800 0.010 0.000 0.925 30 D HN 0.004 nan 8.370 nan 0.000 0.485 31 K N -0.271 120.055 120.400 -0.123 0.000 2.387 31 K HA 0.177 4.498 4.320 0.001 0.000 0.198 31 K C -0.104 176.409 176.600 -0.145 0.000 1.022 31 K CA -0.254 55.962 56.287 -0.119 0.000 1.128 31 K CB 0.239 32.663 32.500 -0.127 0.000 0.853 31 K HN 0.003 nan 8.250 nan 0.000 0.523 32 L N 0.482 121.578 121.223 -0.211 0.000 2.289 32 L HA 0.621 4.962 4.340 0.001 0.000 0.285 32 L C -0.834 175.946 176.870 -0.150 0.000 1.049 32 L CA -0.324 54.328 54.840 -0.314 0.000 0.804 32 L CB 1.114 42.763 42.059 -0.683 0.000 1.195 32 L HN 0.109 nan 8.230 nan 0.000 0.428 33 A N 3.753 126.613 122.820 0.068 0.000 2.606 33 A HA 0.640 4.961 4.320 0.001 0.000 0.293 33 A C -2.108 175.664 177.584 0.313 0.000 1.082 33 A CA -0.635 51.565 52.037 0.272 0.000 0.685 33 A CB 0.530 19.560 19.000 0.049 0.000 1.284 33 A HN 0.660 nan 8.150 nan 0.000 0.408 34 W N 0.110 121.496 121.300 0.143 0.000 2.438 34 W HA 0.653 5.314 4.660 0.000 0.000 0.324 34 W C -0.918 175.547 176.519 -0.090 0.000 1.119 34 W CA 0.383 57.790 57.345 0.103 0.000 1.221 34 W CB 1.218 30.584 29.460 -0.158 0.000 1.253 34 W HN 0.582 nan 8.180 nan 0.000 0.555 35 Y N 2.255 122.952 120.300 0.663 0.000 2.364 35 Y HA 0.429 4.980 4.550 0.001 0.000 0.340 35 Y C 0.229 176.422 175.900 0.489 0.000 0.975 35 Y CA -1.302 57.152 58.100 0.591 0.000 1.089 35 Y CB 1.598 40.397 38.460 0.565 0.000 1.192 35 Y HN 0.232 nan 8.280 nan 0.000 0.454 36 R N 2.959 123.733 120.500 0.457 0.000 2.393 36 R HA 0.337 4.677 4.340 0.001 0.000 0.310 36 R C -1.089 175.119 176.300 -0.154 0.000 0.968 36 R CA -0.567 55.458 56.100 -0.124 0.000 0.867 36 R CB 1.107 31.189 30.300 -0.362 0.000 1.124 36 R HN 0.772 nan 8.270 nan 0.000 0.450 37 Q N 3.265 122.844 119.800 -0.367 0.000 2.454 37 Q HA 0.233 4.573 4.340 0.001 0.000 0.255 37 Q C -1.102 174.781 176.000 -0.194 0.000 1.034 37 Q CA -0.431 55.263 55.803 -0.181 0.000 0.736 37 Q CB 1.569 30.263 28.738 -0.072 0.000 1.210 37 Q HN 0.717 nan 8.270 nan 0.000 0.500 38 S N 2.425 118.055 115.700 -0.117 0.000 2.573 38 S HA 0.094 4.565 4.470 0.001 0.000 0.277 38 S C -0.099 174.522 174.600 0.035 0.000 1.346 38 S CA -0.322 57.861 58.200 -0.029 0.000 1.034 38 S CB 0.234 63.432 63.200 -0.004 0.000 0.879 38 S HN 0.556 nan 8.310 nan 0.000 0.528 39 F N 1.965 121.903 119.950 -0.020 0.000 2.578 39 F HA 0.386 4.913 4.527 0.001 0.000 0.376 39 F C 1.444 177.249 175.800 0.009 0.000 1.085 39 F CA 1.195 59.197 58.000 0.004 0.000 1.260 39 F CB -0.182 38.828 39.000 0.016 0.000 1.095 39 F HN 0.799 nan 8.300 nan 0.000 0.573 40 G N 2.977 111.387 108.800 -0.651 0.000 2.162 40 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 40 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 40 G C 0.004 174.817 174.900 -0.145 0.000 0.976 40 G CA 0.358 45.237 45.100 -0.368 0.000 0.655 40 G HN 0.650 nan 8.290 nan 0.000 0.533 41 K N -0.580 119.756 120.400 -0.105 0.000 2.238 41 K HA 0.732 5.053 4.320 0.001 0.000 0.239 41 K C 0.480 177.069 176.600 -0.018 0.000 0.987 41 K CA -0.710 55.554 56.287 -0.037 0.000 0.857 41 K CB 1.962 34.457 32.500 -0.009 0.000 1.154 41 K HN 0.111 nan 8.250 nan 0.000 0.439 42 V N 3.634 123.559 119.914 0.019 0.000 2.637 42 V HA 0.162 4.283 4.120 0.001 0.000 0.296 42 V C -2.036 174.118 176.094 0.099 0.000 1.046 42 V CA -1.332 61.002 62.300 0.056 0.000 1.066 42 V CB 0.571 32.433 31.823 0.065 0.000 0.968 42 V HN 0.668 nan 8.190 nan 0.000 0.483 43 P HA 0.246 nan 4.420 nan 0.000 0.269 43 P C -0.881 176.607 177.300 0.314 0.000 1.215 43 P CA -0.143 63.105 63.100 0.247 0.000 0.780 43 P CB 0.412 32.329 31.700 0.361 0.000 0.898 44 Q N 1.514 121.528 119.800 0.357 0.000 2.284 44 Q HA 0.296 4.636 4.340 0.001 0.000 0.269 44 Q C -1.405 174.803 176.000 0.347 0.000 1.026 44 Q CA -1.027 54.984 55.803 0.347 0.000 0.831 44 Q CB 1.104 29.958 28.738 0.193 0.000 1.322 44 Q HN 0.475 nan 8.270 nan 0.000 0.419 45 Y N 4.172 124.525 120.300 0.088 0.000 2.511 45 Y HA 0.245 4.795 4.550 0.001 0.000 0.332 45 Y C -0.375 175.519 175.900 -0.009 0.000 1.177 45 Y CA 0.299 58.186 58.100 -0.355 0.000 1.422 45 Y CB 0.386 38.476 38.460 -0.616 0.000 1.271 45 Y HN 0.682 nan 8.280 nan 0.000 0.550 46 F N 2.826 122.479 119.950 -0.495 0.000 2.880 46 F HA 0.536 5.063 4.527 0.000 0.000 0.346 46 F C -1.179 174.356 175.800 -0.442 0.000 1.054 46 F CA -0.268 57.341 58.000 -0.653 0.000 1.151 46 F CB 0.206 38.759 39.000 -0.745 0.000 1.066 46 F HN 0.478 nan 8.300 nan 0.000 0.566 47 V N 2.873 122.350 119.914 -0.729 0.000 2.969 47 V HA 0.618 4.739 4.120 0.001 0.000 0.304 47 V C -1.379 174.768 176.094 0.088 0.000 1.192 47 V CA -0.774 61.336 62.300 -0.316 0.000 0.962 47 V CB 2.290 33.783 31.823 -0.549 0.000 1.045 47 V HN 0.494 nan 8.190 nan 0.000 0.428 48 R N 4.338 124.996 120.500 0.262 0.000 2.867 48 R HA 0.541 4.882 4.340 0.001 0.000 0.268 48 R C -1.167 175.428 176.300 0.492 0.000 1.014 48 R CA -0.760 55.572 56.100 0.387 0.000 0.946 48 R CB 1.600 32.039 30.300 0.232 0.000 1.208 48 R HN 0.702 nan 8.270 nan 0.000 0.477 49 Y N 1.252 121.776 120.300 0.375 0.000 2.683 49 Y HA 0.105 4.656 4.550 0.001 0.000 0.340 49 Y C -1.211 174.871 175.900 0.303 0.000 1.245 49 Y CA 0.682 58.976 58.100 0.323 0.000 1.485 49 Y CB 0.440 38.857 38.460 -0.072 0.000 1.328 49 Y HN 0.584 nan 8.280 nan 0.000 0.603 50 Y N 2.652 122.541 120.300 -0.685 0.000 2.470 50 Y HA 0.326 4.877 4.550 0.001 0.000 0.341 50 Y C -0.506 174.940 175.900 -0.756 0.000 1.021 50 Y CA -1.346 56.457 58.100 -0.495 0.000 1.025 50 Y CB 1.760 40.075 38.460 -0.242 0.000 1.266 50 Y HN 0.601 nan 8.280 nan 0.000 0.448 51 S N 3.738 119.018 115.700 -0.700 0.000 3.517 51 S HA 0.410 4.881 4.470 0.001 0.000 0.284 51 S C -0.340 174.089 174.600 -0.285 0.000 1.260 51 S CA 0.090 58.062 58.200 -0.380 0.000 0.975 51 S CB -0.922 62.142 63.200 -0.228 0.000 1.540 51 S HN 0.627 nan 8.310 nan 0.000 0.506 52 S N 1.646 117.254 115.700 -0.154 0.000 2.656 52 S HA 0.452 4.923 4.470 0.001 0.000 0.273 52 S C 0.385 174.969 174.600 -0.027 0.000 1.168 52 S CA -0.968 57.210 58.200 -0.036 0.000 0.817 52 S CB 0.645 63.888 63.200 0.071 0.000 1.146 52 S HN 0.221 nan 8.310 nan 0.000 0.475 53 N N 1.786 120.481 118.700 -0.008 0.000 2.120 53 N HA -0.090 4.651 4.740 0.001 0.000 0.188 53 N C 2.015 177.536 175.510 0.018 0.000 1.024 53 N CA 2.021 55.077 53.050 0.010 0.000 0.852 53 N CB -0.616 37.878 38.487 0.012 0.000 1.003 53 N HN 0.770 nan 8.380 nan 0.000 0.424 54 S N -1.271 114.413 115.700 -0.027 0.000 2.383 54 S HA 0.080 4.550 4.470 0.001 0.000 0.227 54 S C 1.680 176.324 174.600 0.073 0.000 1.026 54 S CA 1.129 59.312 58.200 -0.028 0.000 0.981 54 S CB -0.413 62.626 63.200 -0.268 0.000 0.818 54 S HN 0.474 nan 8.310 nan 0.000 0.472 55 G N 0.288 109.074 108.800 -0.024 0.000 2.157 55 G HA2 -0.182 3.779 3.960 0.001 0.000 0.239 55 G HA3 -0.182 3.779 3.960 0.001 0.000 0.239 55 G C -0.102 174.841 174.900 0.071 0.000 0.982 55 G CA 0.303 45.399 45.100 -0.007 0.000 0.650 55 G HN 1.262 nan 8.290 nan 0.000 0.527 56 Y N -2.243 118.010 120.300 -0.079 0.000 2.609 56 Y HA 0.830 5.381 4.550 0.001 0.000 0.336 56 Y C -0.699 175.078 175.900 -0.205 0.000 1.129 56 Y CA -1.488 56.556 58.100 -0.092 0.000 1.040 56 Y CB 1.211 39.566 38.460 -0.176 0.000 1.310 56 Y HN 0.173 nan 8.280 nan 0.000 0.460 57 K N 2.171 122.490 120.400 -0.136 0.000 2.513 57 K HA 0.527 4.847 4.320 0.001 0.000 0.251 57 K C -1.911 174.599 176.600 -0.150 0.000 0.939 57 K CA -0.622 55.496 56.287 -0.281 0.000 0.793 57 K CB 1.370 33.617 32.500 -0.422 0.000 1.241 57 K HN 0.602 nan 8.250 nan 0.000 0.431 58 F N 1.944 121.937 119.950 0.072 0.000 2.450 58 F HA 0.322 4.849 4.527 0.000 0.000 0.339 58 F C 1.139 176.944 175.800 0.007 0.000 1.146 58 F CA -0.070 57.965 58.000 0.058 0.000 1.267 58 F CB 0.718 39.835 39.000 0.195 0.000 1.178 58 F HN 0.576 nan 8.300 nan 0.000 0.585 59 A N 1.399 124.261 122.820 0.070 0.000 2.466 59 A HA 0.199 4.519 4.320 0.001 0.000 0.238 59 A C 0.069 177.699 177.584 0.075 0.000 1.074 59 A CA -0.521 51.440 52.037 -0.127 0.000 0.774 59 A CB -0.111 18.471 19.000 -0.696 0.000 1.015 59 A HN 0.736 nan 8.150 nan 0.000 0.498 60 E N 0.464 120.712 120.200 0.081 0.000 2.465 60 E HA 0.351 4.701 4.350 0.001 0.000 0.260 60 E C 1.234 177.873 176.600 0.065 0.000 0.980 60 E CA 1.582 58.030 56.400 0.080 0.000 0.927 60 E CB -0.111 29.638 29.700 0.081 0.000 0.934 60 E HN 1.672 nan 8.360 nan 0.000 0.459 61 G N 3.696 112.526 108.800 0.050 0.000 2.241 61 G HA2 -0.314 3.646 3.960 0.001 0.000 0.244 61 G HA3 -0.314 3.646 3.960 0.001 0.000 0.244 61 G C 0.068 174.968 174.900 0.001 0.000 0.998 61 G CA 0.040 45.150 45.100 0.017 0.000 0.621 61 G HN 0.558 nan 8.290 nan 0.000 0.519 62 F N 2.356 122.249 119.950 -0.096 0.000 2.420 62 F HA 0.669 5.196 4.527 0.001 0.000 0.352 62 F C 0.322 175.976 175.800 -0.243 0.000 1.108 62 F CA -0.180 57.718 58.000 -0.169 0.000 1.162 62 F CB 0.755 39.678 39.000 -0.127 0.000 1.118 62 F HN -0.016 nan 8.300 nan 0.000 0.510 63 K N 5.195 125.009 120.400 -0.977 0.000 2.615 63 K HA 0.252 4.572 4.320 0.001 0.000 0.249 63 K C -1.950 174.101 176.600 -0.916 0.000 0.977 63 K CA -0.811 55.028 56.287 -0.746 0.000 0.833 63 K CB 1.564 33.843 32.500 -0.369 0.000 1.208 63 K HN 0.499 nan 8.250 nan 0.000 0.443 64 D N 1.379 121.301 120.400 -0.798 0.000 2.419 64 D HA -0.011 4.629 4.640 0.001 0.000 0.219 64 D C 0.572 176.787 176.300 -0.140 0.000 1.349 64 D CA -0.166 53.550 54.000 -0.473 0.000 0.964 64 D CB 1.434 41.871 40.800 -0.605 0.000 1.463 64 D HN 0.451 nan 8.370 nan 0.000 0.573 65 S N 2.975 118.635 115.700 -0.067 0.000 2.500 65 S HA -0.129 4.341 4.470 0.001 0.000 0.239 65 S C 1.467 176.132 174.600 0.108 0.000 0.989 65 S CA 0.568 58.782 58.200 0.024 0.000 0.951 65 S CB -0.027 63.175 63.200 0.003 0.000 0.759 65 S HN 0.482 nan 8.310 nan 0.000 0.523 66 R N -0.508 120.084 120.500 0.154 0.000 2.276 66 R HA 0.281 4.622 4.340 0.001 0.000 0.203 66 R C -0.347 176.042 176.300 0.148 0.000 1.017 66 R CA 0.251 56.430 56.100 0.131 0.000 1.010 66 R CB -0.091 30.265 30.300 0.094 0.000 0.900 66 R HN 0.422 nan 8.270 nan 0.000 0.469 67 F N 0.676 120.677 119.950 0.086 0.000 2.385 67 F HA 0.195 4.723 4.527 0.001 0.000 0.336 67 F C 0.803 176.786 175.800 0.306 0.000 1.100 67 F CA -0.298 57.814 58.000 0.187 0.000 1.116 67 F CB 1.497 40.699 39.000 0.336 0.000 1.166 67 F HN -0.066 nan 8.300 nan 0.000 0.511 68 S N 3.276 119.140 115.700 0.272 0.000 2.688 68 S HA 0.780 5.250 4.470 0.001 0.000 0.275 68 S C -1.148 173.226 174.600 -0.378 0.000 1.175 68 S CA -1.097 57.158 58.200 0.091 0.000 0.818 68 S CB 2.040 65.310 63.200 0.117 0.000 1.157 68 S HN 0.543 nan 8.310 nan 0.000 0.482 69 M N 0.950 120.061 119.600 -0.814 0.000 2.550 69 M HA 0.448 4.929 4.480 0.001 0.000 0.292 69 M C -1.330 174.765 176.300 -0.342 0.000 1.221 69 M CA -0.451 54.398 55.300 -0.751 0.000 0.873 69 M CB 2.862 34.748 32.600 -1.190 0.000 1.727 69 M HN 0.761 nan 8.290 nan 0.000 0.459 70 T N 2.228 116.664 114.554 -0.196 0.000 2.801 70 T HA 0.531 4.882 4.350 0.001 0.000 0.306 70 T C -0.602 174.122 174.700 0.039 0.000 1.020 70 T CA -0.450 61.631 62.100 -0.033 0.000 0.948 70 T CB 0.416 69.275 68.868 -0.015 0.000 0.962 70 T HN 0.354 nan 8.240 nan 0.000 0.465 71 V N 5.500 125.492 119.914 0.129 0.000 2.444 71 V HA 0.639 4.759 4.120 0.001 0.000 0.294 71 V C -0.308 175.924 176.094 0.229 0.000 1.022 71 V CA -0.901 61.550 62.300 0.253 0.000 0.850 71 V CB 1.362 33.409 31.823 0.373 0.000 0.992 71 V HN 1.029 nan 8.190 nan 0.000 0.426 72 N N 1.919 120.755 118.700 0.228 0.000 3.526 72 N HA 0.324 5.065 4.740 0.001 0.000 0.328 72 N C 0.077 175.682 175.510 0.159 0.000 1.601 72 N CA -0.707 52.446 53.050 0.173 0.000 0.834 72 N CB 0.491 39.051 38.487 0.121 0.000 1.983 72 N HN 0.137 nan 8.380 nan 0.000 0.579 73 D N -1.029 119.436 120.400 0.109 0.000 2.312 73 D HA -0.014 4.626 4.640 0.001 0.000 0.211 73 D C 0.754 177.094 176.300 0.067 0.000 0.964 73 D CA 1.260 55.306 54.000 0.077 0.000 0.877 73 D CB 0.111 40.943 40.800 0.053 0.000 0.924 73 D HN 0.428 nan 8.370 nan 0.000 0.515 74 Q N -0.336 119.514 119.800 0.083 0.000 2.394 74 Q HA 0.213 4.554 4.340 0.001 0.000 0.218 74 Q C 0.174 176.240 176.000 0.110 0.000 0.907 74 Q CA 0.626 56.475 55.803 0.078 0.000 0.919 74 Q CB 0.854 29.633 28.738 0.068 0.000 1.051 74 Q HN 0.028 nan 8.270 nan 0.000 0.538 75 K N -0.347 120.142 120.400 0.148 0.000 2.318 75 K HA 0.407 4.728 4.320 0.001 0.000 0.249 75 K C -1.351 175.439 176.600 0.317 0.000 0.942 75 K CA -0.748 55.655 56.287 0.193 0.000 0.808 75 K CB 1.766 34.353 32.500 0.145 0.000 1.189 75 K HN -0.111 nan 8.250 nan 0.000 0.428 76 F N 2.481 122.528 119.950 0.162 0.000 2.564 76 F HA 0.272 4.800 4.527 0.000 0.000 0.329 76 F C -1.155 174.860 175.800 0.359 0.000 1.458 76 F CA -0.848 57.290 58.000 0.230 0.000 1.117 76 F CB 0.366 39.483 39.000 0.195 0.000 1.383 76 F HN 0.411 nan 8.300 nan 0.000 0.571 77 D N 2.406 122.859 120.400 0.088 0.000 2.175 77 D HA 0.317 4.958 4.640 0.001 0.000 0.248 77 D C -0.827 175.311 176.300 -0.270 0.000 1.047 77 D CA -0.137 53.879 54.000 0.026 0.000 0.883 77 D CB 2.358 43.170 40.800 0.020 0.000 1.180 77 D HN 0.296 nan 8.370 nan 0.000 0.438 78 L N 2.342 123.283 121.223 -0.471 0.000 2.272 78 L HA 0.383 4.724 4.340 0.001 0.000 0.289 78 L C -0.881 175.678 176.870 -0.518 0.000 1.032 78 L CA -0.306 54.102 54.840 -0.721 0.000 0.810 78 L CB 0.558 41.790 42.059 -1.379 0.000 1.205 78 L HN 0.249 nan 8.230 nan 0.000 0.422 79 N N 5.583 124.036 118.700 -0.411 0.000 2.361 79 N HA 0.696 5.436 4.740 0.001 0.000 0.302 79 N C -1.286 173.959 175.510 -0.442 0.000 1.074 79 N CA -0.525 52.318 53.050 -0.345 0.000 0.850 79 N CB 1.963 40.320 38.487 -0.217 0.000 1.228 79 N HN 0.476 nan 8.380 nan 0.000 0.491 80 I N 2.176 122.468 120.570 -0.465 0.000 2.447 80 I HA 0.339 4.510 4.170 0.001 0.000 0.287 80 I C -0.908 175.044 176.117 -0.275 0.000 1.023 80 I CA -0.834 60.149 61.300 -0.529 0.000 1.083 80 I CB 1.456 39.019 38.000 -0.730 0.000 1.245 80 I HN 0.311 nan 8.210 nan 0.000 0.434 81 I N 5.126 125.591 120.570 -0.176 0.000 2.325 81 I HA 0.343 4.513 4.170 0.001 0.000 0.291 81 I C 1.065 177.141 176.117 -0.067 0.000 1.019 81 I CA -0.483 60.760 61.300 -0.095 0.000 1.302 81 I CB 0.291 38.262 38.000 -0.049 0.000 1.401 81 I HN 0.891 nan 8.210 nan 0.000 0.485 82 G N 3.859 112.628 108.800 -0.051 0.000 2.401 82 G HA2 -0.216 3.744 3.960 0.001 0.000 0.283 82 G HA3 -0.216 3.744 3.960 0.001 0.000 0.283 82 G C 0.362 175.259 174.900 -0.005 0.000 1.117 82 G CA 0.281 45.370 45.100 -0.020 0.000 1.051 82 G HN 0.747 nan 8.290 nan 0.000 0.510 83 T N -0.369 114.187 114.554 0.003 0.000 2.903 83 T HA 0.587 4.938 4.350 0.001 0.000 0.314 83 T C 0.953 175.747 174.700 0.157 0.000 1.078 83 T CA 0.567 62.711 62.100 0.073 0.000 1.114 83 T CB 0.288 69.208 68.868 0.087 0.000 0.987 83 T HN 0.698 nan 8.240 nan 0.000 0.548 84 R N 2.407 122.980 120.500 0.121 0.000 2.831 84 R HA 0.339 4.679 4.340 0.001 0.000 0.266 84 R C 0.787 176.760 176.300 -0.545 0.000 1.051 84 R CA -0.957 55.066 56.100 -0.128 0.000 0.943 84 R CB 0.572 30.801 30.300 -0.118 0.000 1.228 84 R HN 0.437 nan 8.270 nan 0.000 0.467 85 E N 1.256 120.878 120.200 -0.963 0.000 2.209 85 E HA -0.206 4.144 4.350 0.001 0.000 0.196 85 E C 1.055 177.423 176.600 -0.387 0.000 0.993 85 E CA 1.769 57.535 56.400 -1.058 0.000 0.819 85 E CB -0.100 29.182 29.700 -0.697 0.000 0.745 85 E HN 0.561 nan 8.360 nan 0.000 0.477 86 D N 0.403 120.675 120.400 -0.214 0.000 2.263 86 D HA -0.192 4.449 4.640 0.001 0.000 0.208 86 D C 0.626 176.947 176.300 0.035 0.000 0.971 86 D CA 0.863 54.821 54.000 -0.070 0.000 0.867 86 D CB -0.152 40.619 40.800 -0.050 0.000 0.929 86 D HN 0.180 nan 8.370 nan 0.000 0.492 87 D N 0.924 121.381 120.400 0.095 0.000 2.348 87 D HA 0.068 4.709 4.640 0.001 0.000 0.211 87 D C 1.273 177.797 176.300 0.372 0.000 0.998 87 D CA 0.251 54.415 54.000 0.273 0.000 0.873 87 D CB -0.171 40.793 40.800 0.273 0.000 0.925 87 D HN 0.224 nan 8.370 nan 0.000 0.524 88 G N -0.002 108.999 108.800 0.336 0.000 2.391 88 G HA2 0.391 4.352 3.960 0.001 0.000 0.234 88 G HA3 0.391 4.352 3.960 0.001 0.000 0.234 88 G C 0.577 175.616 174.900 0.233 0.000 1.284 88 G CA 0.559 45.885 45.100 0.377 0.000 0.873 88 G HN 0.355 nan 8.290 nan 0.000 0.549 89 G N 1.190 110.119 108.800 0.216 0.000 2.350 89 G HA2 0.357 4.317 3.960 0.001 0.000 0.282 89 G HA3 0.357 4.317 3.960 0.001 0.000 0.282 89 G C -1.192 173.706 174.900 -0.003 0.000 1.314 89 G CA -0.797 44.340 45.100 0.061 0.000 0.915 89 G HN 0.732 nan 8.290 nan 0.000 0.499 90 E N -0.828 119.213 120.200 -0.265 0.000 2.238 90 E HA 0.632 4.982 4.350 0.001 0.000 0.267 90 E C -1.706 174.382 176.600 -0.853 0.000 0.887 90 E CA -0.607 55.592 56.400 -0.335 0.000 0.769 90 E CB 2.407 31.965 29.700 -0.237 0.000 1.187 90 E HN 0.437 nan 8.360 nan 0.000 0.416 91 Y N 1.320 121.356 120.300 -0.440 0.000 2.361 91 Y HA 0.463 5.014 4.550 0.000 0.000 0.337 91 Y C -0.934 174.961 175.900 -0.008 0.000 0.965 91 Y CA -0.953 57.064 58.100 -0.137 0.000 1.091 91 Y CB 1.060 39.617 38.460 0.162 0.000 1.182 91 Y HN 0.381 nan 8.280 nan 0.000 0.450 92 F N 1.626 121.925 119.950 0.582 0.000 2.520 92 F HA 0.503 5.030 4.527 0.001 0.000 0.322 92 F C -0.283 175.618 175.800 0.167 0.000 1.103 92 F CA -1.552 56.575 58.000 0.212 0.000 0.926 92 F CB 1.096 39.869 39.000 -0.378 0.000 1.154 92 F HN 0.389 nan 8.300 nan 0.000 0.453 93 c N 2.692 121.218 118.600 -0.123 0.000 2.285 93 c HA 0.886 5.456 4.570 0.001 0.000 0.335 93 c C 0.331 174.480 174.090 0.098 0.000 1.267 93 c CA -0.069 55.964 56.329 -0.493 0.000 1.762 93 c CB -0.852 41.056 42.510 -1.002 0.000 2.365 93 c HN 1.000 nan 8.230 nan 0.000 0.527 94 G N 4.263 113.165 108.800 0.171 0.000 2.591 94 G HA2 0.558 4.518 3.960 0.001 0.000 0.306 94 G HA3 0.558 4.518 3.960 0.001 0.000 0.306 94 G C -1.707 173.099 174.900 -0.156 0.000 1.334 94 G CA -0.199 44.825 45.100 -0.126 0.000 0.981 94 G HN 0.822 nan 8.290 nan 0.000 0.491 95 E N 1.951 121.993 120.200 -0.262 0.000 2.165 95 E HA 0.430 4.780 4.350 0.001 0.000 0.266 95 E C -0.466 175.991 176.600 -0.239 0.000 0.889 95 E CA -0.597 55.671 56.400 -0.220 0.000 0.756 95 E CB 1.874 31.449 29.700 -0.209 0.000 1.131 95 E HN 0.215 nan 8.360 nan 0.000 0.411 96 V N 5.027 124.829 119.914 -0.187 0.000 2.585 96 V HA -0.021 4.100 4.120 0.001 0.000 0.296 96 V C 0.010 176.016 176.094 -0.148 0.000 1.035 96 V CA 0.667 62.866 62.300 -0.168 0.000 1.084 96 V CB 0.594 32.348 31.823 -0.116 0.000 0.953 96 V HN 0.725 nan 8.190 nan 0.000 0.483 97 E N 4.547 124.662 120.200 -0.142 0.000 2.460 97 E HA 0.588 4.938 4.350 0.001 0.000 0.249 97 E C 0.467 177.010 176.600 -0.096 0.000 0.962 97 E CA -0.150 56.181 56.400 -0.115 0.000 0.787 97 E CB 1.244 30.873 29.700 -0.118 0.000 1.341 97 E HN 0.835 nan 8.360 nan 0.000 0.407 98 G N 4.739 113.491 108.800 -0.079 0.000 2.595 98 G HA2 -0.414 3.546 3.960 0.001 0.000 0.297 98 G HA3 -0.414 3.546 3.960 0.001 0.000 0.297 98 G C 0.626 175.488 174.900 -0.062 0.000 1.181 98 G CA 0.518 45.580 45.100 -0.064 0.000 0.963 98 G HN 0.526 nan 8.290 nan 0.000 0.541 99 N N 2.028 120.692 118.700 -0.061 0.000 2.373 99 N HA 0.185 4.926 4.740 0.001 0.000 0.181 99 N C 1.065 176.534 175.510 -0.068 0.000 1.082 99 N CA 1.736 54.754 53.050 -0.055 0.000 0.885 99 N CB 0.353 38.813 38.487 -0.045 0.000 0.977 99 N HN 1.088 nan 8.380 nan 0.000 0.462 100 T N -2.537 111.962 114.554 -0.092 0.000 2.887 100 T HA 0.618 4.969 4.350 0.001 0.000 0.292 100 T C -0.384 174.207 174.700 -0.181 0.000 1.087 100 T CA -0.813 61.214 62.100 -0.121 0.000 1.009 100 T CB 2.009 70.810 68.868 -0.112 0.000 1.203 100 T HN -0.063 nan 8.240 nan 0.000 0.518 101 I N 0.655 121.064 120.570 -0.269 0.000 2.525 101 I HA 0.710 4.881 4.170 0.001 0.000 0.301 101 I C -0.895 174.911 176.117 -0.518 0.000 0.992 101 I CA -1.003 60.033 61.300 -0.439 0.000 1.162 101 I CB 1.609 39.217 38.000 -0.654 0.000 1.332 101 I HN 0.722 nan 8.210 nan 0.000 0.458 102 K N 6.451 126.554 120.400 -0.496 0.000 2.307 102 K HA 0.413 4.734 4.320 0.001 0.000 0.263 102 K C -1.782 174.543 176.600 -0.458 0.000 0.973 102 K CA -0.208 55.848 56.287 -0.385 0.000 0.846 102 K CB 0.633 33.004 32.500 -0.215 0.000 1.100 102 K HN 0.304 nan 8.250 nan 0.000 0.438 103 F N 3.075 122.935 119.950 -0.149 0.000 2.404 103 F HA 0.183 4.710 4.527 0.000 0.000 0.358 103 F C 1.582 177.318 175.800 -0.107 0.000 1.120 103 F CA -0.305 57.611 58.000 -0.140 0.000 1.144 103 F CB 1.460 40.353 39.000 -0.178 0.000 1.133 103 F HN 0.732 nan 8.300 nan 0.000 0.495 104 T N -2.023 112.563 114.554 0.054 0.000 3.054 104 T HA 0.170 4.521 4.350 0.001 0.000 0.259 104 T C 0.509 175.219 174.700 0.017 0.000 1.092 104 T CA 0.615 62.718 62.100 0.006 0.000 1.121 104 T CB -0.112 68.735 68.868 -0.036 0.000 0.912 104 T HN 0.498 nan 8.240 nan 0.000 0.489 105 S N -1.177 114.543 115.700 0.033 0.000 2.588 105 S HA 0.759 5.229 4.470 0.001 0.000 0.269 105 S C -0.677 173.994 174.600 0.118 0.000 1.157 105 S CA -0.478 57.736 58.200 0.023 0.000 0.824 105 S CB 1.632 64.824 63.200 -0.012 0.000 1.126 105 S HN 0.894 nan 8.310 nan 0.000 0.464 106 G N -0.182 108.716 108.800 0.163 0.000 2.646 106 G HA2 0.653 4.613 3.960 0.001 0.000 0.291 106 G HA3 0.653 4.613 3.960 0.001 0.000 0.291 106 G C -1.624 173.448 174.900 0.288 0.000 1.445 106 G CA -0.577 44.743 45.100 0.365 0.000 0.814 106 G HN 0.847 nan 8.290 nan 0.000 0.495 107 T N 0.092 114.858 114.554 0.354 0.000 2.916 107 T HA 0.553 4.904 4.350 0.001 0.000 0.298 107 T C -0.348 174.509 174.700 0.262 0.000 1.031 107 T CA -0.633 61.637 62.100 0.283 0.000 0.993 107 T CB 2.011 71.022 68.868 0.239 0.000 1.045 107 T HN 0.611 nan 8.240 nan 0.000 0.454 108 R N 2.592 123.218 120.500 0.210 0.000 2.294 108 R HA 0.566 4.907 4.340 0.001 0.000 0.319 108 R C -1.286 175.097 176.300 0.139 0.000 0.984 108 R CA -0.749 55.460 56.100 0.182 0.000 0.861 108 R CB 0.401 30.794 30.300 0.155 0.000 1.104 108 R HN 0.317 nan 8.270 nan 0.000 0.451 109 L N 5.335 126.662 121.223 0.173 0.000 2.272 109 L HA 0.300 4.641 4.340 0.001 0.000 0.289 109 L C -0.610 176.300 176.870 0.067 0.000 1.032 109 L CA 0.175 55.057 54.840 0.069 0.000 0.810 109 L CB 1.410 43.552 42.059 0.138 0.000 1.205 109 L HN 0.696 nan 8.230 nan 0.000 0.422 110 Q N 2.549 122.294 119.800 -0.091 0.000 2.451 110 Q HA 0.692 5.033 4.340 0.001 0.000 0.281 110 Q C -1.418 174.431 176.000 -0.253 0.000 1.099 110 Q CA -0.765 55.030 55.803 -0.014 0.000 0.806 110 Q CB 2.135 30.887 28.738 0.024 0.000 1.419 110 Q HN 0.319 nan 8.270 nan 0.000 0.427 111 F N 0.000 119.949 119.950 -0.003 0.000 2.286 111 F HA 0.000 4.528 4.527 0.001 0.000 0.279 111 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 111 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574