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 2y3w_1_C DATA FIRST_RESID 2 DATA SEQUENCE TELLFNKRLQ VLVXXXXXXX RRSVIRVSIE LQXXXXXXXX XXLVVRLTDD DATA SEQUENCE TDLYFLYNLI IXXEDFQSLK VXXXXXXDFT SFPQKFIDLL EQCICEQDKE DATA SEQUENCE NPRFLLQLSS XXXXXXXSPS NLNIVETXXX XXXXXLSLKL LPG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.016 0.000 1.109 2 T CA 0.000 62.112 62.100 0.020 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 E N 1.583 121.795 120.200 0.019 0.000 2.185 3 E HA 0.537 4.888 4.350 0.001 0.000 0.261 3 E C -1.373 175.231 176.600 0.008 0.000 0.879 3 E CA -0.707 55.700 56.400 0.011 0.000 0.756 3 E CB 2.458 32.166 29.700 0.014 0.000 1.152 3 E HN 0.327 nan 8.360 nan 0.000 0.416 4 L N 4.534 125.757 121.223 -0.000 0.000 2.315 4 L HA 0.147 4.488 4.340 0.001 0.000 0.283 4 L C 0.478 177.344 176.870 -0.007 0.000 1.089 4 L CA 0.464 55.302 54.840 -0.004 0.000 0.833 4 L CB 0.137 42.186 42.059 -0.015 0.000 1.170 4 L HN 0.615 nan 8.230 nan 0.000 0.442 5 L N 5.243 126.469 121.223 0.006 0.000 2.408 5 L HA 0.292 4.633 4.340 0.001 0.000 0.215 5 L C -0.190 176.727 176.870 0.078 0.000 1.081 5 L CA 0.111 54.958 54.840 0.012 0.000 0.840 5 L CB 0.089 42.136 42.059 -0.020 0.000 1.002 5 L HN 0.525 nan 8.230 nan 0.000 0.468 6 F N 0.185 120.064 119.950 -0.119 0.000 2.650 6 F HA 0.463 4.991 4.527 0.002 0.000 0.310 6 F C -1.422 174.314 175.800 -0.107 0.000 1.112 6 F CA -0.968 56.950 58.000 -0.137 0.000 0.986 6 F CB 1.549 40.418 39.000 -0.219 0.000 1.285 6 F HN -0.218 nan 8.300 nan 0.000 0.440 7 N N 4.340 122.705 118.700 -0.559 0.000 2.976 7 N HA 0.334 5.075 4.740 0.001 0.000 0.249 7 N C -2.290 172.949 175.510 -0.451 0.000 1.258 7 N CA -0.504 52.365 53.050 -0.302 0.000 0.864 7 N CB 1.045 39.444 38.487 -0.146 0.000 1.551 7 N HN 0.666 nan 8.380 nan 0.000 0.607 8 K N 2.000 122.198 120.400 -0.337 0.000 2.546 8 K HA 0.460 4.781 4.320 0.001 0.000 0.264 8 K C -0.676 175.911 176.600 -0.022 0.000 0.937 8 K CA -0.793 55.354 56.287 -0.233 0.000 0.833 8 K CB 2.400 34.674 32.500 -0.375 0.000 1.378 8 K HN 0.284 nan 8.250 nan 0.000 0.432 9 R N 1.690 122.177 120.500 -0.023 0.000 2.543 9 R HA 0.403 4.744 4.340 0.001 0.000 0.277 9 R C -0.325 175.996 176.300 0.035 0.000 1.074 9 R CA -0.287 55.821 56.100 0.014 0.000 1.076 9 R CB 0.021 30.318 30.300 -0.004 0.000 0.993 9 R HN 0.419 nan 8.270 nan 0.000 0.459 10 L N -1.103 120.153 121.223 0.054 0.000 2.671 10 L HA 0.464 4.805 4.340 0.001 0.000 0.259 10 L C -0.979 175.918 176.870 0.046 0.000 1.021 10 L CA -1.367 53.509 54.840 0.060 0.000 0.871 10 L CB 1.250 43.369 42.059 0.100 0.000 1.472 10 L HN 0.237 nan 8.230 nan 0.000 0.410 11 Q N 0.244 120.069 119.800 0.042 0.000 2.293 11 Q HA 0.790 5.131 4.340 0.001 0.000 0.251 11 Q C -1.265 174.758 176.000 0.038 0.000 0.930 11 Q CA -0.080 55.742 55.803 0.031 0.000 0.893 11 Q CB 1.633 30.387 28.738 0.027 0.000 1.215 11 Q HN 0.611 nan 8.270 nan 0.000 0.425 12 V N 4.009 123.938 119.914 0.026 0.000 2.851 12 V HA 0.303 4.424 4.120 0.001 0.000 0.307 12 V C -1.256 174.847 176.094 0.016 0.000 1.129 12 V CA -0.939 61.379 62.300 0.029 0.000 0.932 12 V CB 1.954 33.800 31.823 0.037 0.000 1.024 12 V HN 0.712 nan 8.190 nan 0.000 0.426 13 L N 5.762 126.995 121.223 0.016 0.000 2.283 13 L HA 0.564 4.904 4.340 0.001 0.000 0.287 13 L C -0.083 176.791 176.870 0.007 0.000 1.073 13 L CA 0.717 55.562 54.840 0.009 0.000 0.822 13 L CB 0.993 43.056 42.059 0.006 0.000 1.186 13 L HN 0.504 nan 8.230 nan 0.000 0.436 23 R N 2.207 122.706 120.500 -0.002 0.000 2.220 23 R HA 0.394 4.734 4.340 0.001 0.000 0.340 23 R C -0.969 175.324 176.300 -0.013 0.000 1.076 23 R CA -0.350 55.748 56.100 -0.003 0.000 0.920 23 R CB 1.213 31.514 30.300 0.002 0.000 1.062 23 R HN 0.269 nan 8.270 nan 0.000 0.469 24 S N 2.360 118.046 115.700 -0.023 0.000 2.608 24 S HA 0.323 4.794 4.470 0.001 0.000 0.291 24 S C -0.139 174.435 174.600 -0.044 0.000 1.146 24 S CA -0.869 57.303 58.200 -0.047 0.000 1.043 24 S CB 2.052 65.202 63.200 -0.084 0.000 1.037 24 S HN 0.412 nan 8.310 nan 0.000 0.520 25 V N 3.928 123.811 119.914 -0.052 0.000 2.406 25 V HA 0.430 4.551 4.120 0.001 0.000 0.272 25 V C 0.127 176.186 176.094 -0.058 0.000 1.043 25 V CA -0.328 61.950 62.300 -0.037 0.000 0.915 25 V CB -0.052 31.755 31.823 -0.027 0.000 0.988 25 V HN 0.742 nan 8.190 nan 0.000 0.466 26 I N 2.417 122.974 120.570 -0.021 0.000 2.892 26 I HA 0.715 4.886 4.170 0.001 0.000 0.306 26 I C -0.355 175.798 176.117 0.060 0.000 1.078 26 I CA -1.249 60.051 61.300 -0.000 0.000 1.032 26 I CB 2.104 40.123 38.000 0.031 0.000 1.229 26 I HN 0.527 nan 8.210 nan 0.000 0.435 27 R N 3.722 124.276 120.500 0.090 0.000 2.229 27 R HA 0.639 4.980 4.340 0.001 0.000 0.328 27 R C -1.684 174.701 176.300 0.142 0.000 1.009 27 R CA -0.451 55.707 56.100 0.096 0.000 0.864 27 R CB 1.439 31.783 30.300 0.072 0.000 1.085 27 R HN 0.676 nan 8.270 nan 0.000 0.453 28 V N 3.554 123.566 119.914 0.164 0.000 2.398 28 V HA 0.332 4.453 4.120 0.001 0.000 0.286 28 V C -0.313 175.923 176.094 0.237 0.000 1.026 28 V CA -0.389 62.026 62.300 0.191 0.000 0.868 28 V CB 1.582 33.510 31.823 0.175 0.000 0.982 28 V HN 0.800 nan 8.190 nan 0.000 0.443 29 S N 5.933 121.731 115.700 0.163 0.000 2.561 29 S HA 0.743 5.214 4.470 0.001 0.000 0.303 29 S C -0.945 173.710 174.600 0.091 0.000 1.110 29 S CA -0.521 57.766 58.200 0.144 0.000 1.034 29 S CB 0.692 63.943 63.200 0.084 0.000 1.010 29 S HN 0.536 nan 8.310 nan 0.000 0.482 30 I N 4.823 125.446 120.570 0.087 0.000 2.433 30 I HA 0.554 4.724 4.170 0.001 0.000 0.292 30 I C -0.142 175.987 176.117 0.020 0.000 1.001 30 I CA -0.507 60.793 61.300 -0.001 0.000 1.119 30 I CB 1.800 39.705 38.000 -0.158 0.000 1.289 30 I HN 0.726 nan 8.210 nan 0.000 0.438 31 E N 6.650 126.861 120.200 0.019 0.000 2.449 31 E HA 0.611 4.961 4.350 0.001 0.000 0.278 31 E C -1.807 174.814 176.600 0.034 0.000 0.992 31 E CA -1.012 55.401 56.400 0.022 0.000 0.807 31 E CB 2.441 32.159 29.700 0.030 0.000 1.350 31 E HN 0.409 nan 8.360 nan 0.000 0.462 32 L N 1.632 122.879 121.223 0.040 0.000 2.305 32 L HA 0.450 4.791 4.340 0.001 0.000 0.284 32 L C -0.020 176.895 176.870 0.075 0.000 1.013 32 L CA -0.559 54.326 54.840 0.075 0.000 0.819 32 L CB 1.662 43.766 42.059 0.076 0.000 1.227 32 L HN 0.613 nan 8.230 nan 0.000 0.417 45 V N 4.902 124.887 119.914 0.118 0.000 2.380 45 V HA 0.436 4.557 4.120 0.001 0.000 0.286 45 V C -0.293 175.861 176.094 0.099 0.000 1.015 45 V CA -0.580 61.785 62.300 0.108 0.000 0.834 45 V CB 1.742 33.616 31.823 0.084 0.000 1.009 45 V HN 0.451 nan 8.190 nan 0.000 0.428 46 V N 5.522 125.514 119.914 0.130 0.000 2.509 46 V HA 0.592 4.713 4.120 0.001 0.000 0.284 46 V C 0.179 176.350 176.094 0.128 0.000 1.047 46 V CA -0.462 61.921 62.300 0.139 0.000 0.952 46 V CB 1.524 33.486 31.823 0.232 0.000 0.988 46 V HN 0.877 nan 8.190 nan 0.000 0.469 47 R N 3.828 124.398 120.500 0.117 0.000 2.533 47 R HA 0.626 4.966 4.340 0.001 0.000 0.288 47 R C -2.183 174.204 176.300 0.144 0.000 1.039 47 R CA -0.758 55.411 56.100 0.115 0.000 0.909 47 R CB 1.508 31.860 30.300 0.086 0.000 1.195 47 R HN 0.566 nan 8.270 nan 0.000 0.438 48 L N 3.663 124.992 121.223 0.176 0.000 2.305 48 L HA 0.546 4.887 4.340 0.001 0.000 0.284 48 L C -0.002 177.053 176.870 0.309 0.000 1.013 48 L CA -0.085 54.913 54.840 0.263 0.000 0.819 48 L CB 1.866 44.125 42.059 0.333 0.000 1.227 48 L HN 0.866 nan 8.230 nan 0.000 0.417 49 T N -1.827 112.938 114.554 0.351 0.000 2.804 49 T HA 0.705 5.056 4.350 0.001 0.000 0.290 49 T C -1.357 173.552 174.700 0.349 0.000 1.099 49 T CA -0.802 61.532 62.100 0.390 0.000 1.011 49 T CB 2.319 71.299 68.868 0.188 0.000 1.291 49 T HN 0.321 nan 8.240 nan 0.000 0.523 50 D N -0.485 120.070 120.400 0.260 0.000 2.686 50 D HA 0.314 4.955 4.640 0.001 0.000 0.249 50 D C -0.150 176.182 176.300 0.053 0.000 1.260 50 D CA -0.456 53.580 54.000 0.060 0.000 0.910 50 D CB 1.693 42.434 40.800 -0.097 0.000 1.323 50 D HN 0.428 nan 8.370 nan 0.000 0.561 51 D N 1.522 121.936 120.400 0.023 0.000 2.351 51 D HA -0.090 4.550 4.640 0.001 0.000 0.216 51 D C 1.583 177.891 176.300 0.014 0.000 0.968 51 D CA 1.079 55.089 54.000 0.017 0.000 0.899 51 D CB 0.217 41.020 40.800 0.005 0.000 0.907 51 D HN 0.533 nan 8.370 nan 0.000 0.514 52 T N -3.424 111.136 114.554 0.009 0.000 3.040 52 T HA 0.120 4.471 4.350 0.001 0.000 0.266 52 T C 0.007 174.728 174.700 0.036 0.000 1.005 52 T CA -0.510 61.598 62.100 0.013 0.000 0.906 52 T CB 0.621 69.486 68.868 -0.004 0.000 1.082 52 T HN -0.203 nan 8.240 nan 0.000 0.531 53 D N 0.467 120.903 120.400 0.060 0.000 2.323 53 D HA 0.292 4.933 4.640 0.001 0.000 0.242 53 D C 0.757 177.148 176.300 0.152 0.000 1.347 53 D CA -0.677 53.395 54.000 0.120 0.000 0.988 53 D CB 1.193 42.070 40.800 0.127 0.000 1.314 53 D HN -0.012 nan 8.370 nan 0.000 0.564 54 L N 3.683 124.972 121.223 0.110 0.000 2.051 54 L HA -0.148 4.193 4.340 0.001 0.000 0.214 54 L C 0.973 177.787 176.870 -0.093 0.000 1.076 54 L CA 1.951 56.770 54.840 -0.036 0.000 0.758 54 L CB -0.514 41.450 42.059 -0.158 0.000 0.890 54 L HN 0.542 nan 8.230 nan 0.000 0.433 55 Y N -2.444 117.905 120.300 0.081 0.000 2.490 55 Y HA 0.085 4.635 4.550 0.001 0.000 0.281 55 Y C 0.404 176.347 175.900 0.072 0.000 1.174 55 Y CA -0.514 57.619 58.100 0.054 0.000 1.295 55 Y CB -0.282 38.200 38.460 0.036 0.000 1.062 55 Y HN 0.073 nan 8.280 nan 0.000 0.522 56 F N 1.980 121.987 119.950 0.097 0.000 2.421 56 F HA 0.501 5.029 4.527 0.000 0.000 0.358 56 F C -0.804 175.012 175.800 0.027 0.000 1.115 56 F CA -1.096 56.944 58.000 0.068 0.000 1.160 56 F CB 0.462 39.523 39.000 0.101 0.000 1.123 56 F HN -0.122 nan 8.300 nan 0.000 0.508 57 L N 7.817 128.673 121.223 -0.612 0.000 2.588 57 L HA 0.453 4.794 4.340 0.001 0.000 0.263 57 L C -2.465 174.007 176.870 -0.662 0.000 0.935 57 L CA -0.606 53.971 54.840 -0.438 0.000 0.891 57 L CB 1.505 43.438 42.059 -0.210 0.000 1.318 57 L HN 0.512 nan 8.230 nan 0.000 0.409 58 Y N 4.071 124.191 120.300 -0.301 0.000 2.327 58 Y HA 0.536 5.087 4.550 0.002 0.000 0.325 58 Y C -0.207 175.661 175.900 -0.053 0.000 0.999 58 Y CA -0.664 57.333 58.100 -0.173 0.000 1.195 58 Y CB 1.531 39.893 38.460 -0.163 0.000 1.132 58 Y HN 0.764 nan 8.280 nan 0.000 0.455 59 N N 2.518 121.264 118.700 0.076 0.000 2.459 59 N HA 0.786 5.527 4.740 0.001 0.000 0.288 59 N C -1.862 173.708 175.510 0.101 0.000 1.186 59 N CA -0.881 52.216 53.050 0.078 0.000 0.917 59 N CB 2.273 40.780 38.487 0.034 0.000 1.219 59 N HN 0.451 nan 8.380 nan 0.000 0.525 60 L N -0.299 120.986 121.223 0.104 0.000 2.641 60 L HA 0.527 4.868 4.340 0.001 0.000 0.261 60 L C -2.015 174.927 176.870 0.119 0.000 0.926 60 L CA -0.416 54.490 54.840 0.111 0.000 0.917 60 L CB 1.371 43.506 42.059 0.128 0.000 1.361 60 L HN 0.733 nan 8.230 nan 0.000 0.417 61 I N 6.213 126.849 120.570 0.110 0.000 2.355 61 I HA 0.462 4.633 4.170 0.001 0.000 0.288 61 I C -0.100 176.105 176.117 0.148 0.000 0.999 61 I CA -0.427 60.946 61.300 0.122 0.000 1.163 61 I CB 1.210 39.264 38.000 0.092 0.000 1.316 61 I HN 0.517 nan 8.210 nan 0.000 0.454 66 D N 1.076 121.512 120.400 0.060 0.000 2.144 66 D HA -0.116 4.525 4.640 0.001 0.000 0.199 66 D C 1.591 177.946 176.300 0.092 0.000 0.984 66 D CA 1.160 55.204 54.000 0.072 0.000 0.834 66 D CB -0.334 40.526 40.800 0.100 0.000 0.955 66 D HN 0.201 nan 8.370 nan 0.000 0.465 67 F N 1.732 121.688 119.950 0.011 0.000 2.365 67 F HA -0.127 4.401 4.527 0.001 0.000 0.300 67 F C 2.087 177.844 175.800 -0.071 0.000 1.090 67 F CA 0.890 58.870 58.000 -0.034 0.000 1.408 67 F CB 0.105 39.151 39.000 0.075 0.000 1.060 67 F HN -0.194 nan 8.300 nan 0.000 0.534 68 Q N 0.116 119.833 119.800 -0.139 0.000 2.046 68 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 68 Q C 2.468 178.323 176.000 -0.242 0.000 0.975 68 Q CA 1.796 57.469 55.803 -0.217 0.000 0.836 68 Q CB -0.950 27.743 28.738 -0.075 0.000 0.896 68 Q HN 0.368 nan 8.270 nan 0.000 0.428 69 S N 1.383 116.989 115.700 -0.156 0.000 2.382 69 S HA -0.117 4.353 4.470 0.001 0.000 0.228 69 S C 1.920 176.412 174.600 -0.181 0.000 1.027 69 S CA 0.744 58.864 58.200 -0.133 0.000 0.991 69 S CB -0.224 62.930 63.200 -0.076 0.000 0.823 69 S HN 0.176 nan 8.310 nan 0.000 0.469 70 L N 1.813 122.895 121.223 -0.235 0.000 2.217 70 L HA 0.101 4.441 4.340 0.001 0.000 0.211 70 L C 2.103 178.727 176.870 -0.410 0.000 1.107 70 L CA 1.597 56.275 54.840 -0.269 0.000 0.783 70 L CB -0.377 41.544 42.059 -0.229 0.000 0.919 70 L HN 0.137 nan 8.230 nan 0.000 0.442 71 K N -1.211 118.818 120.400 -0.618 0.000 2.155 71 K HA -0.006 4.315 4.320 0.001 0.000 0.203 71 K C 0.732 177.143 176.600 -0.315 0.000 1.052 71 K CA 0.425 56.342 56.287 -0.617 0.000 0.948 71 K CB 0.193 32.208 32.500 -0.809 0.000 0.728 71 K HN 0.160 nan 8.250 nan 0.000 0.448 80 F N 0.302 120.051 119.950 -0.335 0.000 2.287 80 F HA -0.113 4.414 4.527 0.001 0.000 0.301 80 F C 2.011 177.676 175.800 -0.226 0.000 1.069 80 F CA 2.810 60.464 58.000 -0.577 0.000 1.372 80 F CB -0.014 38.843 39.000 -0.237 0.000 1.056 80 F HN 0.440 nan 8.300 nan 0.000 0.523 81 T N -3.805 110.713 114.554 -0.060 0.000 2.939 81 T HA -0.043 4.308 4.350 0.001 0.000 0.254 81 T C 2.055 176.697 174.700 -0.096 0.000 1.041 81 T CA 1.072 63.130 62.100 -0.070 0.000 1.142 81 T CB -0.621 68.275 68.868 0.048 0.000 0.874 81 T HN 0.181 nan 8.240 nan 0.000 0.452 82 S N 0.988 116.668 115.700 -0.033 0.000 2.461 82 S HA 0.151 4.622 4.470 0.001 0.000 0.228 82 S C 1.345 175.957 174.600 0.020 0.000 1.005 82 S CA 0.277 58.481 58.200 0.007 0.000 0.942 82 S CB -0.600 62.638 63.200 0.063 0.000 0.776 82 S HN 0.455 nan 8.310 nan 0.000 0.514 83 F N 3.695 123.503 119.950 -0.236 0.000 2.046 83 F HA -0.032 4.496 4.527 0.001 0.000 0.297 83 F C -1.177 174.545 175.800 -0.129 0.000 1.123 83 F CA 0.793 58.657 58.000 -0.226 0.000 1.199 83 F CB -1.748 36.925 39.000 -0.546 0.000 0.972 83 F HN 0.119 nan 8.300 nan 0.000 0.474 84 P HA -0.246 nan 4.420 nan 0.000 0.215 84 P C 1.586 178.730 177.300 -0.260 0.000 1.163 84 P CA 2.289 65.148 63.100 -0.402 0.000 0.894 84 P CB -0.165 31.351 31.700 -0.306 0.000 0.791 85 Q N 0.330 120.033 119.800 -0.160 0.000 2.084 85 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 85 Q C 2.135 178.095 176.000 -0.068 0.000 0.978 85 Q CA 1.944 57.688 55.803 -0.099 0.000 0.844 85 Q CB -0.853 27.851 28.738 -0.058 0.000 0.898 85 Q HN -0.056 nan 8.270 nan 0.000 0.426 86 K N -0.262 120.121 120.400 -0.029 0.000 2.032 86 K HA -0.167 4.154 4.320 0.001 0.000 0.209 86 K C 1.786 178.418 176.600 0.053 0.000 1.048 86 K CA 1.558 57.865 56.287 0.032 0.000 0.927 86 K CB -1.000 31.568 32.500 0.113 0.000 0.712 86 K HN 0.287 nan 8.250 nan 0.000 0.441 87 F N 1.500 121.292 119.950 -0.263 0.000 2.069 87 F HA -0.106 4.422 4.527 0.002 0.000 0.298 87 F C 1.920 177.536 175.800 -0.307 0.000 1.113 87 F CA 1.369 59.173 58.000 -0.327 0.000 1.214 87 F CB -0.804 37.830 39.000 -0.610 0.000 0.978 87 F HN 0.052 nan 8.300 nan 0.000 0.474 88 I N 0.130 120.532 120.570 -0.280 0.000 2.208 88 I HA -0.340 3.831 4.170 0.001 0.000 0.245 88 I C 2.258 178.272 176.117 -0.172 0.000 1.097 88 I CA 1.746 62.805 61.300 -0.402 0.000 1.363 88 I CB -0.668 37.198 38.000 -0.224 0.000 1.051 88 I HN 0.119 nan 8.210 nan 0.000 0.413 89 D N 0.891 121.241 120.400 -0.083 0.000 2.123 89 D HA -0.166 4.475 4.640 0.001 0.000 0.196 89 D C 2.363 178.614 176.300 -0.080 0.000 0.992 89 D CA 1.366 55.328 54.000 -0.063 0.000 0.833 89 D CB -0.097 40.673 40.800 -0.050 0.000 0.954 89 D HN 0.342 nan 8.370 nan 0.000 0.455 90 L N 0.600 121.814 121.223 -0.015 0.000 2.046 90 L HA -0.160 4.181 4.340 0.001 0.000 0.208 90 L C 2.678 179.584 176.870 0.059 0.000 1.077 90 L CA 0.630 55.502 54.840 0.052 0.000 0.747 90 L CB -0.401 41.797 42.059 0.232 0.000 0.896 90 L HN 0.032 nan 8.230 nan 0.000 0.432 91 L N -0.691 120.527 121.223 -0.009 0.000 2.017 91 L HA -0.197 4.144 4.340 0.001 0.000 0.208 91 L C 2.794 179.675 176.870 0.019 0.000 1.073 91 L CA 1.095 55.901 54.840 -0.057 0.000 0.745 91 L CB -0.610 41.196 42.059 -0.422 0.000 0.894 91 L HN 0.278 nan 8.230 nan 0.000 0.432 92 E N 0.139 120.345 120.200 0.010 0.000 2.085 92 E HA -0.252 4.099 4.350 0.001 0.000 0.194 92 E C 2.183 178.778 176.600 -0.009 0.000 0.994 92 E CA 1.269 57.691 56.400 0.036 0.000 0.801 92 E CB -0.229 29.483 29.700 0.021 0.000 0.743 92 E HN 0.595 nan 8.360 nan 0.000 0.453 93 Q N -0.210 119.542 119.800 -0.080 0.000 2.124 93 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 93 Q C 2.490 178.495 176.000 0.008 0.000 0.977 93 Q CA 1.363 57.088 55.803 -0.130 0.000 0.850 93 Q CB -0.214 28.253 28.738 -0.451 0.000 0.901 93 Q HN 0.295 nan 8.270 nan 0.000 0.429 94 C N 0.487 119.839 119.300 0.087 0.000 2.413 94 C HA -0.175 4.286 4.460 0.001 0.000 0.276 94 C C 2.524 177.567 174.990 0.088 0.000 1.236 94 C CA 0.573 59.675 59.018 0.139 0.000 1.735 94 C CB -0.933 26.897 27.740 0.149 0.000 2.031 94 C HN 0.498 nan 8.230 nan 0.000 0.474 95 I N 0.221 120.833 120.570 0.071 0.000 2.163 95 I HA -0.263 3.908 4.170 0.001 0.000 0.243 95 I C 2.445 178.584 176.117 0.037 0.000 1.085 95 I CA 1.586 62.920 61.300 0.057 0.000 1.347 95 I CB -0.504 37.533 38.000 0.061 0.000 1.044 95 I HN 0.406 nan 8.210 nan 0.000 0.408 96 C N 0.507 119.823 119.300 0.026 0.000 2.432 96 C HA -0.070 4.391 4.460 0.001 0.000 0.280 96 C C 2.420 177.425 174.990 0.024 0.000 1.353 96 C CA 0.441 59.468 59.018 0.015 0.000 1.766 96 C CB -0.995 26.743 27.740 -0.003 0.000 1.924 96 C HN 0.476 nan 8.230 nan 0.000 0.509 97 E N 0.574 120.799 120.200 0.042 0.000 2.442 97 E HA -0.059 4.292 4.350 0.001 0.000 0.195 97 E C 2.039 178.665 176.600 0.044 0.000 1.030 97 E CA 0.289 56.720 56.400 0.052 0.000 0.869 97 E CB -0.377 29.374 29.700 0.086 0.000 0.857 97 E HN 0.704 nan 8.360 nan 0.000 0.505 98 Q N 0.661 120.485 119.800 0.041 0.000 2.077 98 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 98 Q C 0.830 176.845 176.000 0.024 0.000 0.989 98 Q CA 1.426 57.249 55.803 0.034 0.000 0.853 98 Q CB 0.006 28.762 28.738 0.031 0.000 0.907 98 Q HN 0.142 nan 8.270 nan 0.000 0.418 99 D N -0.216 120.196 120.400 0.020 0.000 2.325 99 D HA 0.054 4.695 4.640 0.001 0.000 0.225 99 D C -0.081 176.228 176.300 0.015 0.000 1.096 99 D CA 0.302 54.311 54.000 0.014 0.000 0.844 99 D CB 0.332 41.138 40.800 0.010 0.000 0.925 99 D HN -0.001 nan 8.370 nan 0.000 0.513 100 K N 0.201 120.613 120.400 0.020 0.000 2.127 100 K HA 0.226 4.547 4.320 0.001 0.000 0.240 100 K C 1.096 177.707 176.600 0.019 0.000 1.024 100 K CA -0.279 56.020 56.287 0.020 0.000 0.918 100 K CB 0.878 33.393 32.500 0.025 0.000 1.108 100 K HN -0.204 nan 8.250 nan 0.000 0.485 101 E N 0.269 120.480 120.200 0.017 0.000 2.250 101 E HA -0.017 4.334 4.350 0.001 0.000 0.192 101 E C -0.067 176.543 176.600 0.016 0.000 0.986 101 E CA 0.608 57.017 56.400 0.015 0.000 0.849 101 E CB 0.197 29.904 29.700 0.012 0.000 0.797 101 E HN 0.285 nan 8.360 nan 0.000 0.482 102 N N 0.435 119.147 118.700 0.021 0.000 2.653 102 N HA 0.179 4.920 4.740 0.001 0.000 0.261 102 N C -2.931 172.599 175.510 0.034 0.000 1.216 102 N CA -1.723 51.340 53.050 0.023 0.000 0.784 102 N CB 1.019 39.517 38.487 0.018 0.000 1.327 102 N HN -0.225 nan 8.380 nan 0.000 0.539 103 P HA 0.303 nan 4.420 nan 0.000 0.275 103 P C 0.812 178.157 177.300 0.074 0.000 1.276 103 P CA -0.207 62.932 63.100 0.065 0.000 0.782 103 P CB 1.002 32.740 31.700 0.064 0.000 0.851 104 R N 1.747 122.314 120.500 0.112 0.000 2.083 104 R HA -0.065 4.275 4.340 0.001 0.000 0.237 104 R C 0.319 176.693 176.300 0.125 0.000 1.137 104 R CA 1.209 57.388 56.100 0.132 0.000 0.951 104 R CB -0.283 30.147 30.300 0.217 0.000 0.851 104 R HN 0.357 nan 8.270 nan 0.000 0.434 105 F N 0.853 120.812 119.950 0.014 0.000 2.421 105 F HA 0.371 4.899 4.527 0.001 0.000 0.337 105 F C -0.329 175.482 175.800 0.018 0.000 1.105 105 F CA -1.122 56.888 58.000 0.017 0.000 1.049 105 F CB 1.493 40.505 39.000 0.021 0.000 1.139 105 F HN -0.114 nan 8.300 nan 0.000 0.479 106 L N 2.779 124.060 121.223 0.097 0.000 2.506 106 L HA 0.712 5.053 4.340 0.001 0.000 0.257 106 L C -1.998 174.905 176.870 0.055 0.000 0.964 106 L CA -0.995 53.892 54.840 0.078 0.000 0.836 106 L CB 1.268 43.351 42.059 0.039 0.000 1.384 106 L HN 0.397 nan 8.230 nan 0.000 0.410 107 L N 1.733 122.997 121.223 0.068 0.000 2.343 107 L HA 0.737 5.078 4.340 0.001 0.000 0.275 107 L C -0.295 176.597 176.870 0.036 0.000 1.056 107 L CA 0.492 55.370 54.840 0.063 0.000 0.804 107 L CB 1.510 43.620 42.059 0.086 0.000 1.203 107 L HN 0.976 nan 8.230 nan 0.000 0.440 108 Q N 3.083 122.899 119.800 0.026 0.000 2.379 108 Q HA 0.624 4.965 4.340 0.001 0.000 0.278 108 Q C -2.163 173.840 176.000 0.005 0.000 1.068 108 Q CA -0.830 54.980 55.803 0.010 0.000 0.816 108 Q CB 2.296 31.031 28.738 -0.005 0.000 1.387 108 Q HN 0.639 nan 8.270 nan 0.000 0.413 109 L N 1.854 123.076 121.223 -0.002 0.000 2.409 109 L HA 0.741 5.082 4.340 0.001 0.000 0.272 109 L C -1.641 175.210 176.870 -0.031 0.000 0.980 109 L CA 0.090 54.915 54.840 -0.024 0.000 0.826 109 L CB 2.213 44.263 42.059 -0.015 0.000 1.268 109 L HN 0.578 nan 8.230 nan 0.000 0.407 110 S N 2.674 118.345 115.700 -0.048 0.000 2.564 110 S HA 0.864 5.335 4.470 0.001 0.000 0.274 110 S C -1.212 173.364 174.600 -0.040 0.000 1.124 110 S CA -0.202 57.979 58.200 -0.032 0.000 0.869 110 S CB 1.751 64.939 63.200 -0.020 0.000 1.105 110 S HN 0.874 nan 8.310 nan 0.000 0.472 120 P HA 0.447 nan 4.420 nan 0.000 0.267 120 P C -0.643 176.715 177.300 0.097 0.000 1.200 120 P CA 0.053 63.238 63.100 0.142 0.000 0.772 120 P CB 0.517 32.264 31.700 0.078 0.000 0.855 121 S N 1.433 117.153 115.700 0.033 0.000 2.632 121 S HA 0.465 4.936 4.470 0.001 0.000 0.289 121 S C -0.790 173.751 174.600 -0.098 0.000 1.115 121 S CA -0.838 57.304 58.200 -0.096 0.000 0.889 121 S CB 1.361 64.369 63.200 -0.319 0.000 1.116 121 S HN 0.350 nan 8.310 nan 0.000 0.486 122 N N 1.708 120.357 118.700 -0.085 0.000 2.446 122 N HA 0.355 5.096 4.740 0.001 0.000 0.265 122 N C -1.469 174.006 175.510 -0.059 0.000 0.975 122 N CA -0.504 52.513 53.050 -0.056 0.000 0.928 122 N CB 1.826 40.292 38.487 -0.035 0.000 1.160 122 N HN 0.385 nan 8.380 nan 0.000 0.495 123 L N 3.791 124.987 121.223 -0.044 0.000 2.281 123 L HA 0.375 4.716 4.340 0.001 0.000 0.285 123 L C -0.629 176.229 176.870 -0.019 0.000 1.074 123 L CA -0.151 54.679 54.840 -0.017 0.000 0.817 123 L CB 0.181 42.254 42.059 0.023 0.000 1.168 123 L HN 0.402 nan 8.230 nan 0.000 0.434 124 N N 5.658 124.351 118.700 -0.011 0.000 2.295 124 N HA 0.393 5.134 4.740 0.001 0.000 0.293 124 N C -1.223 174.284 175.510 -0.005 0.000 1.040 124 N CA -0.449 52.587 53.050 -0.023 0.000 0.840 124 N CB 2.273 40.740 38.487 -0.033 0.000 1.468 124 N HN 0.374 nan 8.380 nan 0.000 0.478 125 I N 1.644 122.211 120.570 -0.004 0.000 2.325 125 I HA 0.204 4.375 4.170 0.001 0.000 0.291 125 I C -0.118 175.950 176.117 -0.082 0.000 1.019 125 I CA -0.439 60.873 61.300 0.020 0.000 1.302 125 I CB 1.173 39.244 38.000 0.118 0.000 1.401 125 I HN 0.176 nan 8.210 nan 0.000 0.485 126 V N 6.194 126.022 119.914 -0.143 0.000 2.540 126 V HA 0.374 4.494 4.120 0.001 0.000 0.302 126 V C -0.109 175.719 176.094 -0.443 0.000 1.035 126 V CA -0.837 61.323 62.300 -0.234 0.000 0.873 126 V CB 1.837 33.581 31.823 -0.133 0.000 0.992 126 V HN 0.679 nan 8.190 nan 0.000 0.428 127 E N 2.824 122.685 120.200 -0.565 0.000 2.174 127 E HA 0.519 4.869 4.350 0.001 0.000 0.282 127 E C -0.039 176.406 176.600 -0.259 0.000 0.992 127 E CA -0.391 55.638 56.400 -0.618 0.000 0.803 127 E CB 1.362 30.623 29.700 -0.733 0.000 1.090 127 E HN 0.891 nan 8.360 nan 0.000 0.396 138 S N 1.188 116.851 115.700 -0.062 0.000 2.603 138 S HA 0.806 5.277 4.470 0.001 0.000 0.274 138 S C -1.937 172.635 174.600 -0.047 0.000 1.168 138 S CA -0.385 57.783 58.200 -0.054 0.000 0.963 138 S CB 1.239 64.414 63.200 -0.042 0.000 1.078 138 S HN 0.376 nan 8.310 nan 0.000 0.477 139 L N 4.011 125.209 121.223 -0.042 0.000 2.362 139 L HA 0.585 4.925 4.340 0.001 0.000 0.275 139 L C 0.066 176.936 176.870 0.001 0.000 0.998 139 L CA -0.305 54.528 54.840 -0.012 0.000 0.820 139 L CB 1.796 43.852 42.059 -0.005 0.000 1.270 139 L HN 0.642 nan 8.230 nan 0.000 0.415 140 K N 3.719 124.128 120.400 0.016 0.000 2.150 140 K HA 0.395 4.716 4.320 0.001 0.000 0.261 140 K C -0.706 175.923 176.600 0.048 0.000 1.127 140 K CA -0.271 56.028 56.287 0.021 0.000 0.989 140 K CB 0.007 32.519 32.500 0.020 0.000 1.475 140 K HN 0.541 nan 8.250 nan 0.000 0.391 141 L N 4.729 125.979 121.223 0.046 0.000 2.426 141 L HA 0.201 4.542 4.340 0.001 0.000 0.271 141 L C -0.043 176.942 176.870 0.192 0.000 1.169 141 L CA -0.405 54.499 54.840 0.107 0.000 0.836 141 L CB 0.567 42.669 42.059 0.071 0.000 1.112 141 L HN 0.384 nan 8.230 nan 0.000 0.465 142 L N 4.745 126.091 121.223 0.205 0.000 2.309 142 L HA 0.471 4.811 4.340 0.001 0.000 0.282 142 L C -2.142 174.799 176.870 0.118 0.000 1.036 142 L CA -2.114 52.822 54.840 0.161 0.000 0.806 142 L CB 1.035 43.137 42.059 0.072 0.000 1.220 142 L HN 0.366 nan 8.230 nan 0.000 0.429 143 P HA 0.038 nan 4.420 nan 0.000 0.271 143 P C 0.246 177.338 177.300 -0.347 0.000 1.216 143 P CA -0.040 62.734 63.100 -0.543 0.000 0.771 143 P CB 0.748 32.247 31.700 -0.336 0.000 0.864 144 G N 0.000 108.540 108.800 -0.433 0.000 5.446 144 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 144 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 144 G CA 0.000 44.962 45.100 -0.230 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925