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 3l1f_1_A DATA FIRST_RESID 62 DATA SEQUENCE SEVRSDRDKF VIFLDVKHFS PEDLTVKVQE DFVEIHGKHN ERQDDHGYIS DATA SEQUENCE REFHRRYRLP SNVDQSALSC SLSADGMLTF SGPKIPSGVX XXXXERAIPV DATA SEQUENCE SR 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 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.664 174.600 0.106 0.000 1.055 62 S CA 0.000 58.257 58.200 0.095 0.000 1.107 62 S CB 0.000 63.269 63.200 0.115 0.000 0.593 63 E N 3.621 123.909 120.200 0.146 0.000 2.290 63 E HA 0.677 5.036 4.350 0.015 0.000 0.274 63 E C -1.735 174.926 176.600 0.100 0.000 0.889 63 E CA -0.770 55.719 56.400 0.148 0.000 0.760 63 E CB 1.905 31.717 29.700 0.186 0.000 1.206 63 E HN 0.436 nan 8.360 nan 0.000 0.419 64 V N 4.943 124.883 119.914 0.043 0.000 2.409 64 V HA 0.569 4.698 4.120 0.015 0.000 0.291 64 V C -0.291 175.758 176.094 -0.076 0.000 1.020 64 V CA -0.804 61.434 62.300 -0.104 0.000 0.848 64 V CB 1.436 33.252 31.823 -0.012 0.000 0.990 64 V HN 0.613 nan 8.190 nan 0.000 0.430 65 R N 2.536 122.921 120.500 -0.192 0.000 2.599 65 R HA 0.735 5.084 4.340 0.015 0.000 0.295 65 R C -0.766 175.474 176.300 -0.100 0.000 0.963 65 R CA -0.487 55.568 56.100 -0.074 0.000 0.883 65 R CB 2.130 32.435 30.300 0.009 0.000 1.171 65 R HN 0.645 nan 8.270 nan 0.000 0.450 66 S N 1.674 117.395 115.700 0.035 0.000 2.736 66 S HA 0.373 4.852 4.470 0.015 0.000 0.285 66 S C -1.289 173.363 174.600 0.086 0.000 1.163 66 S CA -0.726 57.547 58.200 0.122 0.000 1.025 66 S CB 0.683 64.042 63.200 0.265 0.000 1.030 66 S HN 0.641 nan 8.310 nan 0.000 0.486 67 D N 2.519 122.962 120.400 0.071 0.000 2.689 67 D HA 0.397 5.046 4.640 0.015 0.000 0.255 67 D C 1.267 177.596 176.300 0.048 0.000 1.113 67 D CA -0.949 53.082 54.000 0.051 0.000 1.115 67 D CB 0.371 41.192 40.800 0.036 0.000 1.334 67 D HN 0.470 nan 8.370 nan 0.000 0.621 68 R N -0.642 119.878 120.500 0.034 0.000 2.152 68 R HA -0.068 4.281 4.340 0.015 0.000 0.232 68 R C 0.102 176.416 176.300 0.024 0.000 1.117 68 R CA 1.221 57.337 56.100 0.027 0.000 0.981 68 R CB -0.443 29.868 30.300 0.019 0.000 0.870 68 R HN 0.284 nan 8.270 nan 0.000 0.451 69 D N 0.865 121.280 120.400 0.024 0.000 2.262 69 D HA 0.034 4.683 4.640 0.015 0.000 0.212 69 D C 0.233 176.546 176.300 0.023 0.000 0.964 69 D CA 1.118 55.128 54.000 0.018 0.000 0.875 69 D CB 0.350 41.157 40.800 0.011 0.000 0.996 69 D HN 0.436 nan 8.370 nan 0.000 0.497 70 K N -1.239 119.184 120.400 0.037 0.000 2.578 70 K HA 0.388 4.717 4.320 0.015 0.000 0.287 70 K C -1.680 174.986 176.600 0.110 0.000 1.010 70 K CA -0.922 55.394 56.287 0.048 0.000 0.889 70 K CB 1.460 33.960 32.500 -0.000 0.000 1.514 70 K HN -0.133 nan 8.250 nan 0.000 0.424 71 F N 1.765 121.684 119.950 -0.052 0.000 2.493 71 F HA 0.548 5.082 4.527 0.013 0.000 0.329 71 F C -1.265 174.480 175.800 -0.092 0.000 1.126 71 F CA -0.556 57.418 58.000 -0.044 0.000 0.937 71 F CB 1.904 40.903 39.000 -0.002 0.000 1.146 71 F HN 0.424 nan 8.300 nan 0.000 0.442 72 V N 5.118 124.572 119.914 -0.768 0.000 2.638 72 V HA 0.630 4.759 4.120 0.015 0.000 0.306 72 V C -0.819 174.682 176.094 -0.989 0.000 1.052 72 V CA -0.885 60.948 62.300 -0.778 0.000 0.885 72 V CB 1.526 32.941 31.823 -0.679 0.000 0.999 72 V HN 0.747 nan 8.190 nan 0.000 0.424 73 I N 4.791 124.873 120.570 -0.812 0.000 2.354 73 I HA 0.556 4.735 4.170 0.015 0.000 0.292 73 I C -1.052 174.700 176.117 -0.608 0.000 0.989 73 I CA -0.221 60.669 61.300 -0.683 0.000 1.188 73 I CB 1.615 39.207 38.000 -0.680 0.000 1.342 73 I HN 0.533 nan 8.210 nan 0.000 0.457 74 F N 7.122 126.978 119.950 -0.157 0.000 2.444 74 F HA 0.568 5.106 4.527 0.018 0.000 0.342 74 F C -0.382 175.384 175.800 -0.058 0.000 1.121 74 F CA -0.800 57.149 58.000 -0.085 0.000 0.997 74 F CB 1.547 40.505 39.000 -0.069 0.000 1.130 74 F HN 0.188 nan 8.300 nan 0.000 0.454 75 L N 3.821 125.120 121.223 0.128 0.000 2.439 75 L HA 0.442 4.791 4.340 0.015 0.000 0.270 75 L C -0.924 175.956 176.870 0.016 0.000 0.972 75 L CA -0.504 54.369 54.840 0.054 0.000 0.836 75 L CB 1.314 43.392 42.059 0.031 0.000 1.255 75 L HN 0.454 nan 8.230 nan 0.000 0.404 76 D N 3.760 124.153 120.400 -0.012 0.000 2.346 76 D HA 0.207 4.856 4.640 0.015 0.000 0.260 76 D C 0.207 176.476 176.300 -0.052 0.000 1.252 76 D CA 0.271 54.259 54.000 -0.020 0.000 0.895 76 D CB 0.956 41.744 40.800 -0.020 0.000 1.097 76 D HN 0.382 nan 8.370 nan 0.000 0.489 77 V N 2.062 121.981 119.914 0.008 0.000 2.778 77 V HA 0.190 4.319 4.120 0.015 0.000 0.356 77 V C 1.475 177.709 176.094 0.234 0.000 1.283 77 V CA -0.508 61.854 62.300 0.104 0.000 1.247 77 V CB -0.117 31.737 31.823 0.051 0.000 1.408 77 V HN 0.518 nan 8.190 nan 0.000 0.620 78 K N -0.666 119.780 120.400 0.077 0.000 2.281 78 K HA -0.120 4.209 4.320 0.015 0.000 0.203 78 K C 1.296 177.788 176.600 -0.180 0.000 1.046 78 K CA 1.703 57.948 56.287 -0.070 0.000 0.938 78 K CB -0.381 32.009 32.500 -0.182 0.000 0.737 78 K HN 0.647 nan 8.250 nan 0.000 0.458 79 H N -0.442 118.622 119.070 -0.010 0.000 2.536 79 H HA 0.187 4.751 4.556 0.014 0.000 0.276 79 H C -0.571 174.351 175.328 -0.677 0.000 1.019 79 H CA 0.149 56.000 56.048 -0.328 0.000 1.159 79 H CB -0.097 29.424 29.762 -0.402 0.000 1.373 79 H HN 0.089 nan 8.280 nan 0.000 0.584 80 F N -0.035 119.899 119.950 -0.027 0.000 2.532 80 F HA 0.297 4.835 4.527 0.018 0.000 0.321 80 F C 0.637 176.436 175.800 -0.001 0.000 1.089 80 F CA -0.792 57.212 58.000 0.008 0.000 0.926 80 F CB 1.663 40.767 39.000 0.174 0.000 1.168 80 F HN -0.253 nan 8.300 nan 0.000 0.459 81 S N 2.814 118.634 115.700 0.200 0.000 2.652 81 S HA 0.254 4.733 4.470 0.015 0.000 0.270 81 S C -1.797 172.919 174.600 0.194 0.000 1.243 81 S CA -1.051 57.247 58.200 0.164 0.000 0.999 81 S CB 1.426 64.730 63.200 0.173 0.000 0.973 81 S HN 0.379 nan 8.310 nan 0.000 0.544 82 P HA -0.146 nan 4.420 nan 0.000 0.216 82 P C 1.216 178.592 177.300 0.127 0.000 1.150 82 P CA 0.956 64.130 63.100 0.124 0.000 0.837 82 P CB 0.020 31.774 31.700 0.091 0.000 0.786 83 E N -0.709 119.568 120.200 0.127 0.000 2.418 83 E HA -0.134 4.226 4.350 0.015 0.000 0.197 83 E C 0.611 177.296 176.600 0.142 0.000 1.026 83 E CA 0.899 57.368 56.400 0.115 0.000 0.862 83 E CB -0.875 28.884 29.700 0.098 0.000 0.799 83 E HN 0.323 nan 8.360 nan 0.000 0.518 84 D N 0.715 121.237 120.400 0.204 0.000 2.349 84 D HA 0.147 4.796 4.640 0.015 0.000 0.215 84 D C 0.450 176.865 176.300 0.192 0.000 1.016 84 D CA 0.236 54.392 54.000 0.259 0.000 0.870 84 D CB 0.424 41.501 40.800 0.463 0.000 0.917 84 D HN 0.184 nan 8.370 nan 0.000 0.524 85 L N 0.469 121.775 121.223 0.139 0.000 2.325 85 L HA 0.418 4.767 4.340 0.015 0.000 0.278 85 L C 0.317 177.222 176.870 0.058 0.000 1.023 85 L CA -0.539 54.342 54.840 0.069 0.000 0.811 85 L CB 2.010 44.126 42.059 0.095 0.000 1.249 85 L HN -0.171 nan 8.230 nan 0.000 0.431 86 T N -0.503 114.069 114.554 0.030 0.000 2.900 86 T HA 0.768 5.127 4.350 0.015 0.000 0.295 86 T C -0.763 173.959 174.700 0.036 0.000 1.044 86 T CA -0.750 61.375 62.100 0.042 0.000 0.995 86 T CB 2.050 70.941 68.868 0.038 0.000 1.072 86 T HN 0.196 nan 8.240 nan 0.000 0.473 87 V N 2.669 122.618 119.914 0.057 0.000 2.577 87 V HA 0.614 4.743 4.120 0.015 0.000 0.303 87 V C -0.557 175.581 176.094 0.074 0.000 1.042 87 V CA -0.833 61.504 62.300 0.061 0.000 0.872 87 V CB 1.786 33.678 31.823 0.115 0.000 0.998 87 V HN 0.958 nan 8.190 nan 0.000 0.423 88 K N 3.349 123.783 120.400 0.057 0.000 2.426 88 K HA 0.811 5.140 4.320 0.015 0.000 0.251 88 K C -1.600 175.044 176.600 0.073 0.000 0.941 88 K CA -0.890 55.441 56.287 0.072 0.000 0.808 88 K CB 3.100 35.639 32.500 0.065 0.000 1.265 88 K HN 0.356 nan 8.250 nan 0.000 0.432 89 V N 2.376 122.346 119.914 0.093 0.000 2.384 89 V HA 0.367 4.496 4.120 0.015 0.000 0.287 89 V C -0.627 175.521 176.094 0.090 0.000 1.020 89 V CA -0.533 61.825 62.300 0.096 0.000 0.850 89 V CB 1.327 33.225 31.823 0.125 0.000 0.987 89 V HN 0.749 nan 8.190 nan 0.000 0.436 90 Q N 3.073 122.940 119.800 0.111 0.000 2.295 90 Q HA 0.355 4.704 4.340 0.015 0.000 0.268 90 Q C -0.514 175.573 176.000 0.145 0.000 1.010 90 Q CA -0.554 55.312 55.803 0.105 0.000 0.856 90 Q CB 1.748 30.543 28.738 0.095 0.000 1.349 90 Q HN 0.836 nan 8.270 nan 0.000 0.412 91 E N 2.799 123.055 120.200 0.093 0.000 2.328 91 E HA -0.286 4.073 4.350 0.015 0.000 0.233 91 E C -0.934 175.662 176.600 -0.007 0.000 1.219 91 E CA 0.878 57.326 56.400 0.081 0.000 0.717 91 E CB -0.940 28.852 29.700 0.153 0.000 1.210 91 E HN 0.859 nan 8.360 nan 0.000 0.381 92 D N -2.600 117.759 120.400 -0.068 0.000 3.041 92 D HA -0.202 4.447 4.640 0.015 0.000 0.220 92 D C -0.489 175.587 176.300 -0.373 0.000 1.157 92 D CA 1.391 55.258 54.000 -0.222 0.000 0.876 92 D CB -1.210 39.408 40.800 -0.303 0.000 1.107 92 D HN 0.234 nan 8.370 nan 0.000 0.422 93 F N -0.345 119.602 119.950 -0.006 0.000 2.532 93 F HA 0.459 4.990 4.527 0.008 0.000 0.321 93 F C 0.488 176.285 175.800 -0.005 0.000 1.089 93 F CA -0.964 57.040 58.000 0.007 0.000 0.926 93 F CB 1.725 40.742 39.000 0.027 0.000 1.168 93 F HN -0.345 nan 8.300 nan 0.000 0.459 94 V N 2.724 122.752 119.914 0.189 0.000 2.432 94 V HA 0.323 4.452 4.120 0.015 0.000 0.275 94 V C -0.370 175.783 176.094 0.098 0.000 1.043 94 V CA -0.649 61.653 62.300 0.003 0.000 0.925 94 V CB 1.059 32.690 31.823 -0.320 0.000 0.985 94 V HN 0.561 nan 8.190 nan 0.000 0.466 95 E N 5.560 125.788 120.200 0.047 0.000 2.145 95 E HA 0.517 4.876 4.350 0.015 0.000 0.262 95 E C -0.932 175.617 176.600 -0.084 0.000 0.883 95 E CA -0.264 56.163 56.400 0.044 0.000 0.748 95 E CB 2.508 32.313 29.700 0.176 0.000 1.140 95 E HN 0.544 nan 8.360 nan 0.000 0.417 96 I N 2.435 122.845 120.570 -0.266 0.000 2.378 96 I HA 0.299 4.478 4.170 0.015 0.000 0.291 96 I C -0.317 175.511 176.117 -0.481 0.000 0.992 96 I CA -0.716 60.467 61.300 -0.195 0.000 1.154 96 I CB 1.336 39.361 38.000 0.042 0.000 1.315 96 I HN 0.413 nan 8.210 nan 0.000 0.448 97 H N 3.337 122.122 119.070 -0.475 0.000 2.690 97 H HA 0.768 5.337 4.556 0.021 0.000 0.368 97 H C -0.522 174.318 175.328 -0.813 0.000 1.150 97 H CA -0.373 55.278 56.048 -0.661 0.000 1.174 97 H CB 2.230 31.866 29.762 -0.211 0.000 1.684 97 H HN 0.719 nan 8.280 nan 0.000 0.538 98 G N 2.685 110.582 108.800 -1.506 0.000 2.682 98 G HA2 0.477 4.446 3.960 0.015 0.000 0.300 98 G HA3 0.477 4.446 3.960 0.015 0.000 0.300 98 G C -1.764 172.991 174.900 -0.241 0.000 1.391 98 G CA -0.802 43.794 45.100 -0.839 0.000 0.990 98 G HN 0.591 nan 8.290 nan 0.000 0.501 99 K N 0.612 121.193 120.400 0.302 0.000 2.581 99 K HA 0.456 4.785 4.320 0.015 0.000 0.249 99 K C -2.026 174.852 176.600 0.464 0.000 0.966 99 K CA -0.860 55.684 56.287 0.427 0.000 0.811 99 K CB 1.902 34.560 32.500 0.263 0.000 1.223 99 K HN 0.721 nan 8.250 nan 0.000 0.438 100 H N 2.386 121.617 119.070 0.268 0.000 2.689 100 H HA 0.487 5.051 4.556 0.014 0.000 0.346 100 H C -1.375 173.982 175.328 0.047 0.000 1.037 100 H CA -0.564 55.528 56.048 0.072 0.000 1.234 100 H CB 1.069 30.711 29.762 -0.199 0.000 1.572 100 H HN 0.504 nan 8.280 nan 0.000 0.524 101 N N 2.845 121.292 118.700 -0.422 0.000 2.362 101 N HA 0.242 4.991 4.740 0.015 0.000 0.298 101 N C -1.173 174.144 175.510 -0.321 0.000 1.048 101 N CA -0.662 52.266 53.050 -0.204 0.000 0.858 101 N CB 2.005 40.440 38.487 -0.087 0.000 1.218 101 N HN 0.724 nan 8.380 nan 0.000 0.488 102 E N 1.093 121.269 120.200 -0.039 0.000 2.263 102 E HA 0.259 4.618 4.350 0.015 0.000 0.268 102 E C -0.960 175.701 176.600 0.102 0.000 0.884 102 E CA -0.713 55.699 56.400 0.019 0.000 0.766 102 E CB 1.986 31.753 29.700 0.112 0.000 1.196 102 E HN 0.394 nan 8.360 nan 0.000 0.416 103 R N 2.938 123.481 120.500 0.073 0.000 2.543 103 R HA 0.096 4.445 4.340 0.015 0.000 0.277 103 R C -0.305 176.055 176.300 0.099 0.000 1.074 103 R CA 0.069 56.229 56.100 0.101 0.000 1.076 103 R CB 0.679 31.016 30.300 0.061 0.000 0.993 103 R HN 0.518 nan 8.270 nan 0.000 0.459 104 Q N 1.513 121.380 119.800 0.111 0.000 2.385 104 Q HA 0.255 4.604 4.340 0.015 0.000 0.262 104 Q C -0.898 175.144 176.000 0.071 0.000 1.050 104 Q CA -0.784 55.066 55.803 0.077 0.000 0.903 104 Q CB 0.950 29.724 28.738 0.060 0.000 1.325 104 Q HN 0.612 nan 8.270 nan 0.000 0.485 105 D N 1.164 121.588 120.400 0.041 0.000 2.382 105 D HA 0.065 4.715 4.640 0.015 0.000 0.240 105 D C -0.187 176.117 176.300 0.007 0.000 1.146 105 D CA 0.500 54.511 54.000 0.019 0.000 0.897 105 D CB 0.335 41.136 40.800 0.002 0.000 1.197 105 D HN 0.400 nan 8.370 nan 0.000 0.432 106 D N 0.779 121.147 120.400 -0.052 0.000 2.907 106 D HA -0.218 4.431 4.640 0.015 0.000 0.226 106 D C -0.232 176.061 176.300 -0.011 0.000 1.141 106 D CA 0.809 54.745 54.000 -0.107 0.000 0.779 106 D CB -1.435 39.334 40.800 -0.051 0.000 1.095 106 D HN 0.773 nan 8.370 nan 0.000 0.430 107 H N -3.281 115.809 119.070 0.033 0.000 3.080 107 H HA -0.178 4.387 4.556 0.015 0.000 0.254 107 H C 1.268 176.640 175.328 0.074 0.000 1.179 107 H CA 0.384 56.460 56.048 0.046 0.000 1.144 107 H CB -1.184 28.599 29.762 0.036 0.000 1.261 107 H HN 0.402 nan 8.280 nan 0.000 0.333 108 G N -0.039 108.865 108.800 0.172 0.000 2.599 108 G HA2 0.447 4.416 3.960 0.015 0.000 0.264 108 G HA3 0.447 4.416 3.960 0.015 0.000 0.264 108 G C -0.536 174.486 174.900 0.203 0.000 1.200 108 G CA 0.084 45.264 45.100 0.132 0.000 0.896 108 G HN 0.360 nan 8.290 nan 0.000 0.536 109 Y N -1.864 118.448 120.300 0.020 0.000 2.609 109 Y HA 0.746 5.305 4.550 0.014 0.000 0.336 109 Y C -1.207 174.694 175.900 0.001 0.000 1.129 109 Y CA -1.643 56.461 58.100 0.007 0.000 1.040 109 Y CB 1.338 39.796 38.460 -0.005 0.000 1.310 109 Y HN 0.460 nan 8.280 nan 0.000 0.460 110 I N 2.507 123.078 120.570 0.001 0.000 2.509 110 I HA 0.470 4.649 4.170 0.015 0.000 0.293 110 I C -0.701 175.458 176.117 0.071 0.000 1.020 110 I CA -0.918 60.327 61.300 -0.093 0.000 1.088 110 I CB 2.224 40.204 38.000 -0.034 0.000 1.267 110 I HN 0.712 nan 8.210 nan 0.000 0.430 111 S N 5.878 121.589 115.700 0.019 0.000 2.473 111 S HA 0.597 5.077 4.470 0.015 0.000 0.307 111 S C -0.676 173.969 174.600 0.075 0.000 1.094 111 S CA -0.691 57.580 58.200 0.118 0.000 1.070 111 S CB 0.833 64.149 63.200 0.193 0.000 1.019 111 S HN 0.534 nan 8.310 nan 0.000 0.480 112 R N 2.717 123.277 120.500 0.100 0.000 2.445 112 R HA 0.579 4.928 4.340 0.015 0.000 0.308 112 R C -0.815 175.698 176.300 0.355 0.000 0.961 112 R CA -0.703 55.477 56.100 0.132 0.000 0.862 112 R CB 1.820 32.088 30.300 -0.054 0.000 1.144 112 R HN 0.700 nan 8.270 nan 0.000 0.447 113 E N 3.195 123.621 120.200 0.377 0.000 2.343 113 E HA 0.438 4.797 4.350 0.015 0.000 0.278 113 E C -1.686 175.051 176.600 0.228 0.000 0.910 113 E CA -0.764 55.818 56.400 0.304 0.000 0.757 113 E CB 1.441 31.246 29.700 0.174 0.000 1.218 113 E HN 0.428 nan 8.360 nan 0.000 0.435 114 F N 0.750 120.584 119.950 -0.194 0.000 2.662 114 F HA 0.661 5.201 4.527 0.022 0.000 0.312 114 F C -1.570 173.953 175.800 -0.462 0.000 1.113 114 F CA -0.899 56.955 58.000 -0.244 0.000 0.951 114 F CB 1.422 40.298 39.000 -0.206 0.000 1.344 114 F HN 0.509 nan 8.300 nan 0.000 0.462 115 H N 1.052 120.001 119.070 -0.201 0.000 2.637 115 H HA 0.711 5.271 4.556 0.007 0.000 0.363 115 H C -1.451 173.934 175.328 0.095 0.000 1.131 115 H CA -0.801 55.148 56.048 -0.165 0.000 1.183 115 H CB 1.439 31.194 29.762 -0.011 0.000 1.637 115 H HN 0.716 nan 8.280 nan 0.000 0.531 116 R N 3.238 123.568 120.500 -0.283 0.000 2.514 116 R HA 0.280 4.629 4.340 0.015 0.000 0.296 116 R C -1.251 174.871 176.300 -0.296 0.000 1.012 116 R CA -0.737 55.242 56.100 -0.201 0.000 0.897 116 R CB 1.206 31.429 30.300 -0.129 0.000 1.184 116 R HN 0.845 nan 8.270 nan 0.000 0.440 117 R N 3.815 124.196 120.500 -0.198 0.000 2.294 117 R HA 0.385 4.734 4.340 0.015 0.000 0.319 117 R C -1.186 175.015 176.300 -0.165 0.000 0.984 117 R CA -0.263 55.779 56.100 -0.097 0.000 0.861 117 R CB 0.764 30.998 30.300 -0.111 0.000 1.104 117 R HN 0.489 nan 8.270 nan 0.000 0.451 118 Y N 2.200 122.587 120.300 0.144 0.000 2.446 118 Y HA 0.351 4.907 4.550 0.010 0.000 0.345 118 Y C 0.050 176.130 175.900 0.300 0.000 0.984 118 Y CA -1.103 57.117 58.100 0.199 0.000 1.058 118 Y CB 1.506 40.054 38.460 0.146 0.000 1.220 118 Y HN 0.520 nan 8.280 nan 0.000 0.455 119 R N 2.080 122.811 120.500 0.386 0.000 2.491 119 R HA 0.362 4.711 4.340 0.015 0.000 0.283 119 R C -1.595 174.641 176.300 -0.106 0.000 1.072 119 R CA -0.312 55.815 56.100 0.045 0.000 1.048 119 R CB 0.186 30.470 30.300 -0.027 0.000 0.983 119 R HN 0.658 nan 8.270 nan 0.000 0.450 120 L N 7.499 128.557 121.223 -0.276 0.000 2.282 120 L HA 0.540 4.889 4.340 0.015 0.000 0.288 120 L C -2.249 174.361 176.870 -0.433 0.000 1.033 120 L CA -2.192 52.372 54.840 -0.460 0.000 0.807 120 L CB 1.305 43.209 42.059 -0.260 0.000 1.209 120 L HN 0.679 nan 8.230 nan 0.000 0.423 121 P HA 0.086 nan 4.420 nan 0.000 0.267 121 P C 0.418 177.587 177.300 -0.217 0.000 1.200 121 P CA 0.071 62.986 63.100 -0.309 0.000 0.772 121 P CB 0.540 32.074 31.700 -0.276 0.000 0.855 122 S N 1.299 116.910 115.700 -0.148 0.000 2.474 122 S HA -0.152 4.327 4.470 0.015 0.000 0.235 122 S C 1.153 175.704 174.600 -0.082 0.000 0.997 122 S CA 1.013 59.146 58.200 -0.110 0.000 0.949 122 S CB -0.901 62.247 63.200 -0.087 0.000 0.766 122 S HN 0.569 nan 8.310 nan 0.000 0.517 123 N N 1.081 119.735 118.700 -0.076 0.000 2.280 123 N HA 0.104 4.853 4.740 0.015 0.000 0.192 123 N C -0.115 175.369 175.510 -0.043 0.000 1.109 123 N CA -0.168 52.853 53.050 -0.049 0.000 0.855 123 N CB -0.398 38.070 38.487 -0.032 0.000 0.974 123 N HN 0.296 nan 8.380 nan 0.000 0.482 124 V N 1.558 121.432 119.914 -0.067 0.000 2.637 124 V HA 0.004 4.133 4.120 0.015 0.000 0.296 124 V C 0.271 176.349 176.094 -0.026 0.000 1.046 124 V CA -0.477 61.798 62.300 -0.041 0.000 1.066 124 V CB 0.903 32.687 31.823 -0.066 0.000 0.968 124 V HN 0.169 nan 8.190 nan 0.000 0.483 125 D N 3.966 124.357 120.400 -0.015 0.000 2.344 125 D HA 0.088 4.737 4.640 0.015 0.000 0.253 125 D C 0.954 177.250 176.300 -0.007 0.000 1.255 125 D CA 0.225 54.217 54.000 -0.014 0.000 0.894 125 D CB 1.053 41.843 40.800 -0.016 0.000 1.067 125 D HN 0.590 nan 8.370 nan 0.000 0.492 126 Q N 1.545 121.346 119.800 0.001 0.000 2.482 126 Q HA 0.006 4.355 4.340 0.015 0.000 0.209 126 Q C 1.085 177.095 176.000 0.016 0.000 0.961 126 Q CA 0.354 56.170 55.803 0.022 0.000 0.945 126 Q CB 0.378 29.133 28.738 0.027 0.000 1.012 126 Q HN 0.320 nan 8.270 nan 0.000 0.515 127 S N -0.108 115.593 115.700 0.002 0.000 2.575 127 S HA 0.177 4.656 4.470 0.015 0.000 0.215 127 S C 0.905 175.497 174.600 -0.013 0.000 0.966 127 S CA 0.241 58.440 58.200 -0.002 0.000 0.911 127 S CB 0.616 63.814 63.200 -0.003 0.000 0.780 127 S HN 0.320 nan 8.310 nan 0.000 0.514 128 A N 1.156 123.961 122.820 -0.026 0.000 2.674 128 A HA 0.518 4.847 4.320 0.015 0.000 0.286 128 A C -0.044 177.487 177.584 -0.088 0.000 0.980 128 A CA -0.434 51.575 52.037 -0.046 0.000 1.028 128 A CB 0.081 19.056 19.000 -0.040 0.000 1.199 128 A HN 0.322 nan 8.150 nan 0.000 0.499 129 L N 1.504 122.669 121.223 -0.097 0.000 2.350 129 L HA 0.563 4.912 4.340 0.015 0.000 0.275 129 L C 0.604 177.339 176.870 -0.226 0.000 1.099 129 L CA -0.238 54.471 54.840 -0.218 0.000 0.808 129 L CB 1.616 43.589 42.059 -0.143 0.000 1.149 129 L HN 0.481 nan 8.230 nan 0.000 0.442 130 S N 1.151 116.632 115.700 -0.365 0.000 2.595 130 S HA 0.722 5.202 4.470 0.015 0.000 0.281 130 S C -1.052 173.386 174.600 -0.271 0.000 1.117 130 S CA -0.839 57.221 58.200 -0.234 0.000 0.873 130 S CB 2.100 65.203 63.200 -0.162 0.000 1.108 130 S HN 0.719 nan 8.310 nan 0.000 0.477 131 C N 2.124 121.370 119.300 -0.090 0.000 2.891 131 C HA 0.904 5.373 4.460 0.015 0.000 0.342 131 C C -0.826 174.178 174.990 0.024 0.000 1.126 131 C CA 0.322 59.342 59.018 0.004 0.000 1.322 131 C CB 0.767 28.599 27.740 0.152 0.000 1.763 131 C HN 1.460 nan 8.230 nan 0.000 0.491 132 S N 4.483 120.204 115.700 0.035 0.000 2.579 132 S HA 0.820 5.299 4.470 0.015 0.000 0.272 132 S C -1.615 173.021 174.600 0.060 0.000 1.141 132 S CA -0.739 57.486 58.200 0.042 0.000 0.843 132 S CB 1.653 64.868 63.200 0.025 0.000 1.122 132 S HN 1.151 nan 8.310 nan 0.000 0.468 133 L N 2.649 123.908 121.223 0.060 0.000 2.325 133 L HA 0.717 5.067 4.340 0.015 0.000 0.281 133 L C 0.181 177.083 176.870 0.053 0.000 1.004 133 L CA -0.014 54.866 54.840 0.067 0.000 0.823 133 L CB 1.790 43.895 42.059 0.078 0.000 1.236 133 L HN 1.041 nan 8.230 nan 0.000 0.415 134 S N 3.586 119.317 115.700 0.050 0.000 2.614 134 S HA 0.549 5.028 4.470 0.015 0.000 0.265 134 S C 1.341 175.956 174.600 0.025 0.000 1.303 134 S CA -0.081 58.140 58.200 0.035 0.000 1.000 134 S CB 1.288 64.507 63.200 0.031 0.000 0.935 134 S HN 0.936 nan 8.310 nan 0.000 0.551 135 A N 1.123 123.952 122.820 0.015 0.000 2.024 135 A HA -0.109 4.220 4.320 0.015 0.000 0.220 135 A C 1.691 179.274 177.584 -0.001 0.000 1.164 135 A CA 1.618 53.660 52.037 0.008 0.000 0.643 135 A CB -0.916 18.086 19.000 0.004 0.000 0.806 135 A HN 0.968 nan 8.150 nan 0.000 0.451 136 D N -2.060 118.337 120.400 -0.006 0.000 2.328 136 D HA 0.257 4.906 4.640 0.015 0.000 0.221 136 D C 1.037 177.325 176.300 -0.019 0.000 1.072 136 D CA 0.821 54.809 54.000 -0.019 0.000 0.850 136 D CB -0.514 40.271 40.800 -0.025 0.000 0.922 136 D HN 0.800 nan 8.370 nan 0.000 0.516 137 G N 0.531 109.331 108.800 0.001 0.000 2.131 137 G HA2 -0.212 3.757 3.960 0.015 0.000 0.223 137 G HA3 -0.212 3.757 3.960 0.015 0.000 0.223 137 G C 0.020 174.939 174.900 0.031 0.000 0.990 137 G CA -0.047 45.062 45.100 0.016 0.000 0.671 137 G HN 0.197 nan 8.290 nan 0.000 0.521 138 M N 0.266 119.886 119.600 0.034 0.000 2.157 138 M HA 0.555 5.044 4.480 0.015 0.000 0.354 138 M C 0.087 176.439 176.300 0.087 0.000 1.170 138 M CA -1.212 54.122 55.300 0.057 0.000 1.060 138 M CB 1.149 33.779 32.600 0.050 0.000 1.615 138 M HN 0.178 nan 8.290 nan 0.000 0.460 139 L N 4.024 125.302 121.223 0.093 0.000 2.276 139 L HA 0.456 4.805 4.340 0.015 0.000 0.286 139 L C -0.330 176.604 176.870 0.106 0.000 1.061 139 L CA 0.563 55.460 54.840 0.095 0.000 0.807 139 L CB 1.098 43.209 42.059 0.087 0.000 1.177 139 L HN 0.689 nan 8.230 nan 0.000 0.429 140 T N 6.027 120.631 114.554 0.083 0.000 2.786 140 T HA 0.410 4.769 4.350 0.015 0.000 0.283 140 T C -1.006 173.682 174.700 -0.021 0.000 0.992 140 T CA -0.091 62.005 62.100 -0.007 0.000 0.954 140 T CB 0.509 69.397 68.868 0.032 0.000 0.934 140 T HN 0.378 nan 8.240 nan 0.000 0.440 141 F N 3.615 123.414 119.950 -0.251 0.000 2.482 141 F HA 0.681 5.212 4.527 0.008 0.000 0.331 141 F C -0.085 175.568 175.800 -0.245 0.000 1.115 141 F CA -0.336 57.552 58.000 -0.187 0.000 0.955 141 F CB 1.223 40.127 39.000 -0.159 0.000 1.136 141 F HN 0.602 nan 8.300 nan 0.000 0.452 142 S N 3.563 118.803 115.700 -0.767 0.000 2.579 142 S HA 0.964 5.443 4.470 0.015 0.000 0.272 142 S C -0.840 173.459 174.600 -0.501 0.000 1.141 142 S CA -0.548 57.353 58.200 -0.498 0.000 0.843 142 S CB 1.531 64.543 63.200 -0.314 0.000 1.122 142 S HN 1.196 nan 8.310 nan 0.000 0.468 143 G N 0.821 109.511 108.800 -0.183 0.000 2.706 143 G HA2 0.732 4.701 3.960 0.015 0.000 0.297 143 G HA3 0.732 4.701 3.960 0.015 0.000 0.297 143 G C -3.474 171.414 174.900 -0.020 0.000 1.403 143 G CA -1.535 43.499 45.100 -0.110 0.000 0.954 143 G HN 0.579 nan 8.290 nan 0.000 0.500 144 P HA 0.304 nan 4.420 nan 0.000 0.277 144 P C -0.703 176.601 177.300 0.006 0.000 1.240 144 P CA -0.309 62.786 63.100 -0.009 0.000 0.798 144 P CB 1.659 33.347 31.700 -0.021 0.000 0.979 145 K N 1.690 122.099 120.400 0.014 0.000 2.143 145 K HA 0.434 4.763 4.320 0.015 0.000 0.272 145 K C 0.174 176.773 176.600 -0.001 0.000 1.001 145 K CA -0.723 55.569 56.287 0.009 0.000 0.915 145 K CB 0.671 33.182 32.500 0.018 0.000 1.047 145 K HN 0.425 nan 8.250 nan 0.000 0.458 146 I N 4.334 124.900 120.570 -0.007 0.000 2.371 146 I HA 0.144 4.323 4.170 0.015 0.000 0.290 146 I C -1.935 174.178 176.117 -0.006 0.000 1.028 146 I CA -2.215 59.081 61.300 -0.008 0.000 1.345 146 I CB 0.634 38.627 38.000 -0.011 0.000 1.407 146 I HN 0.290 nan 8.210 nan 0.000 0.501 147 P HA 0.060 nan 4.420 nan 0.000 0.271 147 P C 0.411 177.708 177.300 -0.005 0.000 1.220 147 P CA -0.142 62.956 63.100 -0.003 0.000 0.768 147 P CB 0.761 32.460 31.700 -0.003 0.000 0.848 148 S N 1.467 117.164 115.700 -0.005 0.000 2.517 148 S HA 0.256 4.735 4.470 0.015 0.000 0.214 148 S C 1.494 176.092 174.600 -0.005 0.000 0.991 148 S CA 0.436 58.633 58.200 -0.006 0.000 0.906 148 S CB -0.481 62.715 63.200 -0.007 0.000 0.789 148 S HN 0.710 nan 8.310 nan 0.000 0.513 149 G N 0.086 108.884 108.800 -0.003 0.000 2.176 149 G HA2 -0.190 3.779 3.960 0.015 0.000 0.232 149 G HA3 -0.190 3.779 3.960 0.015 0.000 0.232 149 G C 0.012 174.911 174.900 -0.002 0.000 0.986 149 G CA 0.029 45.127 45.100 -0.003 0.000 0.643 149 G HN 0.696 nan 8.290 nan 0.000 0.522 157 R N 1.532 122.036 120.500 0.007 0.000 2.476 157 R HA 0.701 5.050 4.340 0.015 0.000 0.305 157 R C -0.914 175.391 176.300 0.007 0.000 0.965 157 R CA -0.748 55.357 56.100 0.008 0.000 0.867 157 R CB 1.786 32.090 30.300 0.006 0.000 1.176 157 R HN 0.551 nan 8.270 nan 0.000 0.447 158 A N 4.610 127.435 122.820 0.009 0.000 2.477 158 A HA 0.379 4.708 4.320 0.015 0.000 0.246 158 A C 0.183 177.771 177.584 0.007 0.000 1.078 158 A CA -0.090 51.952 52.037 0.008 0.000 0.770 158 A CB 0.269 19.275 19.000 0.010 0.000 1.011 158 A HN 0.513 nan 8.150 nan 0.000 0.494 159 I N 3.435 124.008 120.570 0.006 0.000 2.362 159 I HA 0.313 4.492 4.170 0.015 0.000 0.289 159 I C -2.071 174.049 176.117 0.004 0.000 0.994 159 I CA -2.192 59.111 61.300 0.005 0.000 1.158 159 I CB 0.781 38.783 38.000 0.004 0.000 1.315 159 I HN 0.460 nan 8.210 nan 0.000 0.451 160 P HA 0.178 nan 4.420 nan 0.000 0.268 160 P C -0.553 176.748 177.300 0.002 0.000 1.205 160 P CA -0.179 62.923 63.100 0.003 0.000 0.771 160 P CB 0.682 32.384 31.700 0.003 0.000 0.858 161 V N 2.815 122.730 119.914 0.001 0.000 2.328 161 V HA 0.188 4.317 4.120 0.015 0.000 0.278 161 V C 0.268 176.362 176.094 -0.001 0.000 1.021 161 V CA -0.343 61.957 62.300 0.000 0.000 0.838 161 V CB 1.207 33.030 31.823 0.000 0.000 0.999 161 V HN 0.538 nan 8.190 nan 0.000 0.447 162 S N 5.684 121.384 115.700 -0.001 0.000 2.537 162 S HA 0.685 5.165 4.470 0.015 0.000 0.275 162 S C 0.053 174.651 174.600 -0.002 0.000 1.272 162 S CA -0.562 57.637 58.200 -0.002 0.000 1.050 162 S CB 1.026 64.225 63.200 -0.001 0.000 0.961 162 S HN 0.718 nan 8.310 nan 0.000 0.496 163 R N 0.000 120.498 120.500 -0.003 0.000 2.786 163 R HA 0.000 4.349 4.340 0.015 0.000 0.208 163 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 163 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 163 R HN 0.000 nan 8.270 nan 0.000 0.535