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 1a64_1_B DATA FIRST_RESID 4 DATA SEQUENCE GTVWGALGHG INLNIPNFQM TDDIDEVRWE RGSTLVAEFK RKXXPFLKSG DATA SEQUENCE AFEILANGDL KIKNLTRDDS GTYNVTVYST NGTRILDKAL DLRILE 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 4 G C 0.000 174.908 174.900 0.013 0.000 0.946 4 G CA 0.000 45.115 45.100 0.025 0.000 0.502 5 T N 0.143 114.709 114.554 0.020 0.000 2.807 5 T HA 0.644 4.976 4.350 -0.030 0.000 0.279 5 T C -0.574 174.128 174.700 0.004 0.000 0.993 5 T CA -0.344 61.743 62.100 -0.021 0.000 0.970 5 T CB 1.684 70.552 68.868 -0.001 0.000 0.950 5 T HN 0.569 nan 8.240 nan 0.000 0.441 6 V N 2.982 122.849 119.914 -0.078 0.000 2.680 6 V HA 0.548 4.650 4.120 -0.030 0.000 0.309 6 V C -1.150 174.870 176.094 -0.124 0.000 1.052 6 V CA -1.046 61.245 62.300 -0.014 0.000 0.908 6 V CB 1.965 33.788 31.823 0.001 0.000 1.001 6 V HN 0.872 nan 8.190 nan 0.000 0.431 7 W N 1.970 123.266 121.300 -0.007 0.000 2.573 7 W HA 0.755 5.398 4.660 -0.029 0.000 0.326 7 W C 0.481 176.985 176.519 -0.026 0.000 1.049 7 W CA -0.158 57.178 57.345 -0.014 0.000 1.220 7 W CB 2.113 31.562 29.460 -0.017 0.000 1.373 7 W HN 0.789 nan 8.180 nan 0.000 0.507 8 G N 0.380 109.306 108.800 0.210 0.000 2.714 8 G HA2 0.854 4.796 3.960 -0.030 0.000 0.292 8 G HA3 0.854 4.796 3.960 -0.030 0.000 0.292 8 G C -1.830 173.167 174.900 0.162 0.000 1.308 8 G CA -0.937 44.236 45.100 0.122 0.000 0.964 8 G HN 0.669 nan 8.290 nan 0.000 0.484 9 A N -0.187 122.700 122.820 0.113 0.000 2.475 9 A HA 0.707 5.009 4.320 -0.030 0.000 0.301 9 A C -0.229 177.471 177.584 0.193 0.000 1.059 9 A CA -0.632 51.491 52.037 0.142 0.000 0.710 9 A CB 1.219 20.261 19.000 0.070 0.000 1.288 9 A HN 0.711 nan 8.150 nan 0.000 0.408 10 L N 1.468 122.784 121.223 0.155 0.000 2.543 10 L HA 0.222 4.544 4.340 -0.030 0.000 0.285 10 L C 1.645 178.575 176.870 0.100 0.000 1.236 10 L CA 2.086 56.992 54.840 0.109 0.000 0.871 10 L CB 0.350 42.452 42.059 0.072 0.000 1.121 10 L HN 1.478 nan 8.230 nan 0.000 0.501 11 G N 1.632 110.446 108.800 0.024 0.000 2.267 11 G HA2 -0.236 3.706 3.960 -0.030 0.000 0.257 11 G HA3 -0.236 3.706 3.960 -0.030 0.000 0.257 11 G C 0.454 175.270 174.900 -0.141 0.000 0.998 11 G CA -0.100 44.956 45.100 -0.073 0.000 0.620 11 G HN 0.696 nan 8.290 nan 0.000 0.529 12 H N 0.811 119.884 119.070 0.006 0.000 2.508 12 H HA 0.559 5.097 4.556 -0.030 0.000 0.344 12 H C 0.955 176.280 175.328 -0.004 0.000 1.192 12 H CA 0.332 56.382 56.048 0.004 0.000 1.290 12 H CB 1.328 31.098 29.762 0.013 0.000 1.571 12 H HN 0.395 nan 8.280 nan 0.000 0.555 13 G N -0.084 108.794 108.800 0.130 0.000 2.613 13 G HA2 0.569 4.511 3.960 -0.030 0.000 0.303 13 G HA3 0.569 4.511 3.960 -0.030 0.000 0.303 13 G C -0.867 174.061 174.900 0.046 0.000 1.312 13 G CA -0.478 44.653 45.100 0.053 0.000 1.036 13 G HN 0.558 nan 8.290 nan 0.000 0.513 14 I N -0.985 119.584 120.570 -0.001 0.000 2.842 14 I HA 0.262 4.414 4.170 -0.030 0.000 0.296 14 I C -1.921 174.162 176.117 -0.056 0.000 1.538 14 I CA -0.997 60.294 61.300 -0.016 0.000 0.994 14 I CB 2.330 40.322 38.000 -0.013 0.000 1.372 14 I HN 0.390 nan 8.210 nan 0.000 0.478 15 N N 6.446 125.118 118.700 -0.047 0.000 2.392 15 N HA 0.531 5.253 4.740 -0.030 0.000 0.283 15 N C -1.259 174.207 175.510 -0.072 0.000 1.003 15 N CA -0.357 52.649 53.050 -0.073 0.000 0.892 15 N CB 2.092 40.560 38.487 -0.031 0.000 1.193 15 N HN 0.406 nan 8.380 nan 0.000 0.487 16 L N 2.459 123.586 121.223 -0.160 0.000 2.268 16 L HA 0.342 4.664 4.340 -0.030 0.000 0.289 16 L C -0.115 176.801 176.870 0.076 0.000 1.064 16 L CA -0.583 54.192 54.840 -0.108 0.000 0.824 16 L CB -0.150 41.696 42.059 -0.355 0.000 1.202 16 L HN 0.352 nan 8.230 nan 0.000 0.433 17 N N 3.935 122.717 118.700 0.136 0.000 2.497 17 N HA 0.295 5.018 4.740 -0.030 0.000 0.271 17 N C -0.328 175.333 175.510 0.252 0.000 1.142 17 N CA -0.305 52.858 53.050 0.188 0.000 0.965 17 N CB 1.093 39.654 38.487 0.123 0.000 1.077 17 N HN 0.449 nan 8.380 nan 0.000 0.462 18 I N 3.413 124.149 120.570 0.276 0.000 2.421 18 I HA 0.131 4.283 4.170 -0.030 0.000 0.291 18 I C -1.868 174.357 176.117 0.179 0.000 1.089 18 I CA -1.695 59.705 61.300 0.165 0.000 1.354 18 I CB 0.059 38.095 38.000 0.060 0.000 1.413 18 I HN 0.288 nan 8.210 nan 0.000 0.513 19 P HA 0.042 nan 4.420 nan 0.000 0.268 19 P C -0.428 176.955 177.300 0.139 0.000 1.204 19 P CA -0.172 62.995 63.100 0.111 0.000 0.768 19 P CB 0.257 31.999 31.700 0.070 0.000 0.842 20 N N 1.299 120.073 118.700 0.122 0.000 2.666 20 N HA -0.245 4.478 4.740 -0.030 0.000 0.274 20 N C -0.806 174.817 175.510 0.188 0.000 1.043 20 N CA 1.134 54.251 53.050 0.111 0.000 0.782 20 N CB -1.108 37.424 38.487 0.076 0.000 0.912 20 N HN 0.448 nan 8.380 nan 0.000 0.556 21 F N 0.158 120.115 119.950 0.012 0.000 2.650 21 F HA 0.364 4.873 4.527 -0.029 0.000 0.310 21 F C -1.108 174.699 175.800 0.013 0.000 1.112 21 F CA -0.760 57.245 58.000 0.008 0.000 0.986 21 F CB 1.485 40.486 39.000 0.002 0.000 1.285 21 F HN 0.120 nan 8.300 nan 0.000 0.440 22 Q N 5.638 124.779 119.800 -1.098 0.000 2.347 22 Q HA 0.563 4.885 4.340 -0.030 0.000 0.271 22 Q C -1.429 173.945 176.000 -1.044 0.000 1.064 22 Q CA -1.234 54.094 55.803 -0.791 0.000 0.800 22 Q CB 2.196 30.718 28.738 -0.359 0.000 1.304 22 Q HN 0.832 nan 8.270 nan 0.000 0.438 23 M N 3.366 122.640 119.600 -0.544 0.000 2.227 23 M HA 0.233 4.695 4.480 -0.030 0.000 0.349 23 M C -0.881 175.325 176.300 -0.157 0.000 1.443 23 M CA 0.609 55.763 55.300 -0.243 0.000 1.110 23 M CB 0.576 33.148 32.600 -0.046 0.000 1.773 23 M HN 0.696 nan 8.290 nan 0.000 0.463 24 T N 0.038 114.539 114.554 -0.088 0.000 2.926 24 T HA 0.450 4.782 4.350 -0.030 0.000 0.289 24 T C 0.365 175.082 174.700 0.027 0.000 1.054 24 T CA -0.897 61.180 62.100 -0.040 0.000 1.015 24 T CB 1.156 69.994 68.868 -0.050 0.000 1.167 24 T HN 0.536 nan 8.240 nan 0.000 0.526 25 D N -0.104 120.312 120.400 0.026 0.000 2.378 25 D HA 0.051 4.674 4.640 -0.030 0.000 0.227 25 D C 0.625 176.963 176.300 0.062 0.000 1.012 25 D CA 0.589 54.619 54.000 0.050 0.000 0.905 25 D CB -0.026 40.794 40.800 0.033 0.000 0.895 25 D HN 0.481 nan 8.370 nan 0.000 0.532 26 D N -0.513 119.920 120.400 0.056 0.000 2.328 26 D HA 0.070 4.692 4.640 -0.030 0.000 0.221 26 D C -0.043 176.311 176.300 0.089 0.000 1.072 26 D CA -0.050 53.986 54.000 0.059 0.000 0.850 26 D CB 0.547 41.371 40.800 0.041 0.000 0.922 26 D HN 0.191 nan 8.370 nan 0.000 0.516 27 I N 0.858 121.507 120.570 0.131 0.000 2.336 27 I HA 0.071 4.223 4.170 -0.030 0.000 0.292 27 I C 1.146 177.383 176.117 0.201 0.000 0.991 27 I CA -0.368 61.044 61.300 0.187 0.000 1.227 27 I CB 2.124 40.293 38.000 0.281 0.000 1.366 27 I HN -0.315 nan 8.210 nan 0.000 0.466 28 D N 3.994 124.469 120.400 0.124 0.000 2.259 28 D HA 0.040 4.663 4.640 -0.030 0.000 0.216 28 D C 0.346 176.607 176.300 -0.066 0.000 0.961 28 D CA 0.854 54.874 54.000 0.034 0.000 0.878 28 D CB 0.587 41.385 40.800 -0.004 0.000 1.009 28 D HN 0.547 nan 8.370 nan 0.000 0.490 29 E N -0.310 119.899 120.200 0.014 0.000 2.331 29 E HA 0.460 4.792 4.350 -0.030 0.000 0.275 29 E C -1.798 174.857 176.600 0.092 0.000 0.895 29 E CA -0.781 55.607 56.400 -0.020 0.000 0.753 29 E CB 2.267 31.926 29.700 -0.069 0.000 1.216 29 E HN -0.157 nan 8.360 nan 0.000 0.434 30 V N 4.391 124.416 119.914 0.185 0.000 2.483 30 V HA 0.511 4.613 4.120 -0.030 0.000 0.297 30 V C -0.359 175.751 176.094 0.026 0.000 1.027 30 V CA -0.671 61.672 62.300 0.071 0.000 0.855 30 V CB 1.673 33.602 31.823 0.177 0.000 0.995 30 V HN 0.592 nan 8.190 nan 0.000 0.424 31 R N 3.537 123.948 120.500 -0.148 0.000 2.561 31 R HA 0.515 4.837 4.340 -0.030 0.000 0.297 31 R C -2.090 174.071 176.300 -0.231 0.000 0.969 31 R CA -0.537 55.505 56.100 -0.096 0.000 0.879 31 R CB 1.617 31.870 30.300 -0.077 0.000 1.178 31 R HN 0.658 nan 8.270 nan 0.000 0.445 32 W N 3.003 124.295 121.300 -0.012 0.000 2.587 32 W HA 0.409 5.051 4.660 -0.031 0.000 0.324 32 W C -0.307 176.199 176.519 -0.022 0.000 1.040 32 W CA -0.378 56.954 57.345 -0.021 0.000 1.222 32 W CB 1.943 31.394 29.460 -0.014 0.000 1.381 32 W HN 0.422 nan 8.180 nan 0.000 0.483 33 E N 1.654 121.985 120.200 0.218 0.000 2.393 33 E HA 0.504 4.836 4.350 -0.030 0.000 0.273 33 E C -1.128 175.541 176.600 0.116 0.000 0.918 33 E CA -1.523 54.948 56.400 0.118 0.000 0.773 33 E CB 2.907 32.635 29.700 0.047 0.000 1.275 33 E HN 0.313 nan 8.360 nan 0.000 0.451 34 R N 1.380 121.921 120.500 0.068 0.000 2.545 34 R HA 0.428 4.750 4.340 -0.030 0.000 0.289 34 R C 0.201 176.514 176.300 0.022 0.000 1.327 34 R CA 0.558 56.686 56.100 0.046 0.000 1.040 34 R CB 0.372 30.691 30.300 0.031 0.000 1.176 34 R HN 0.802 nan 8.270 nan 0.000 0.518 35 G N 1.785 110.594 108.800 0.015 0.000 2.527 35 G HA2 -0.409 3.533 3.960 -0.030 0.000 0.268 35 G HA3 -0.409 3.533 3.960 -0.030 0.000 0.268 35 G C 0.563 175.465 174.900 0.003 0.000 1.175 35 G CA 0.355 45.457 45.100 0.004 0.000 0.962 35 G HN 0.822 nan 8.290 nan 0.000 0.560 36 S N -0.704 114.996 115.700 -0.001 0.000 2.607 36 S HA 0.306 4.758 4.470 -0.030 0.000 0.224 36 S C 0.996 175.595 174.600 -0.002 0.000 0.969 36 S CA 1.582 59.779 58.200 -0.004 0.000 0.927 36 S CB 0.012 63.208 63.200 -0.007 0.000 0.772 36 S HN 0.987 nan 8.310 nan 0.000 0.533 37 T N 3.514 118.070 114.554 0.004 0.000 2.780 37 T HA 0.430 4.763 4.350 -0.030 0.000 0.294 37 T C -0.564 174.148 174.700 0.021 0.000 0.949 37 T CA -0.427 61.677 62.100 0.008 0.000 1.074 37 T CB 0.998 69.870 68.868 0.006 0.000 0.910 37 T HN 0.249 nan 8.240 nan 0.000 0.501 38 L N 6.291 127.524 121.223 0.016 0.000 2.261 38 L HA 0.334 4.656 4.340 -0.030 0.000 0.289 38 L C 0.789 177.684 176.870 0.041 0.000 1.059 38 L CA 0.277 55.136 54.840 0.031 0.000 0.816 38 L CB 0.406 42.472 42.059 0.012 0.000 1.191 38 L HN 0.529 nan 8.230 nan 0.000 0.431 39 V N 4.514 124.473 119.914 0.075 0.000 2.426 39 V HA 0.422 4.524 4.120 -0.030 0.000 0.242 39 V C 0.872 177.007 176.094 0.068 0.000 1.036 39 V CA 1.016 63.352 62.300 0.060 0.000 1.044 39 V CB -0.478 31.382 31.823 0.061 0.000 0.688 39 V HN 0.885 nan 8.190 nan 0.000 0.462 40 A N -0.443 122.463 122.820 0.143 0.000 2.589 40 A HA 0.757 5.059 4.320 -0.030 0.000 0.296 40 A C -0.998 176.713 177.584 0.212 0.000 1.062 40 A CA -0.409 51.722 52.037 0.157 0.000 0.686 40 A CB 1.999 21.085 19.000 0.144 0.000 1.282 40 A HN 0.229 nan 8.150 nan 0.000 0.404 41 E N 0.768 121.070 120.200 0.170 0.000 2.347 41 E HA 0.525 4.857 4.350 -0.030 0.000 0.285 41 E C -2.125 174.584 176.600 0.182 0.000 0.925 41 E CA -0.476 56.017 56.400 0.155 0.000 0.779 41 E CB 1.535 31.274 29.700 0.066 0.000 1.233 41 E HN 0.813 nan 8.360 nan 0.000 0.414 42 F N 4.253 124.240 119.950 0.062 0.000 2.495 42 F HA 0.631 5.142 4.527 -0.028 0.000 0.327 42 F C -1.340 174.486 175.800 0.043 0.000 1.103 42 F CA -0.534 57.500 58.000 0.056 0.000 0.949 42 F CB 1.349 40.394 39.000 0.075 0.000 1.142 42 F HN 0.323 nan 8.300 nan 0.000 0.457 43 K N 5.698 125.537 120.400 -0.935 0.000 2.601 43 K HA 0.370 4.672 4.320 -0.030 0.000 0.249 43 K C 0.054 176.225 176.600 -0.716 0.000 0.966 43 K CA -0.745 55.082 56.287 -0.767 0.000 0.827 43 K CB 1.272 33.596 32.500 -0.294 0.000 1.178 43 K HN 0.648 nan 8.250 nan 0.000 0.437 44 R N 2.067 122.170 120.500 -0.661 0.000 2.055 44 R HA 0.009 4.332 4.340 -0.030 0.000 0.226 44 R C 0.598 176.840 176.300 -0.097 0.000 1.135 44 R CA 1.308 57.262 56.100 -0.244 0.000 0.959 44 R CB -0.333 29.962 30.300 -0.009 0.000 0.854 44 R HN 0.696 nan 8.270 nan 0.000 0.431 49 F N 1.852 121.783 119.950 -0.033 0.000 2.443 49 F HA 0.623 5.131 4.527 -0.032 0.000 0.353 49 F C -0.833 174.955 175.800 -0.021 0.000 1.101 49 F CA 0.101 58.082 58.000 -0.032 0.000 1.226 49 F CB 0.514 39.489 39.000 -0.042 0.000 1.140 49 F HN 0.182 nan 8.300 nan 0.000 0.557 50 L N 6.918 127.562 121.223 -0.964 0.000 2.455 50 L HA 0.272 4.594 4.340 -0.030 0.000 0.264 50 L C 0.687 177.031 176.870 -0.876 0.000 0.968 50 L CA -0.884 53.583 54.840 -0.622 0.000 0.827 50 L CB 2.157 44.083 42.059 -0.223 0.000 1.317 50 L HN 0.716 nan 8.230 nan 0.000 0.407 51 K N 1.369 121.466 120.400 -0.506 0.000 2.057 51 K HA -0.066 4.236 4.320 -0.030 0.000 0.207 51 K C 0.655 177.224 176.600 -0.052 0.000 1.049 51 K CA 1.656 57.798 56.287 -0.242 0.000 0.931 51 K CB 0.294 32.715 32.500 -0.132 0.000 0.714 51 K HN 0.739 nan 8.250 nan 0.000 0.440 52 S N -3.545 112.234 115.700 0.131 0.000 2.757 52 S HA 0.374 4.826 4.470 -0.030 0.000 0.285 52 S C 0.756 175.422 174.600 0.110 0.000 1.196 52 S CA -0.492 57.778 58.200 0.117 0.000 0.856 52 S CB 0.871 64.165 63.200 0.156 0.000 1.212 52 S HN 0.097 nan 8.310 nan 0.000 0.516 53 G N -0.137 108.681 108.800 0.029 0.000 2.920 53 G HA2 0.372 4.314 3.960 -0.030 0.000 0.208 53 G HA3 0.372 4.314 3.960 -0.030 0.000 0.208 53 G C 1.109 175.973 174.900 -0.059 0.000 1.159 53 G CA 0.513 45.609 45.100 -0.007 0.000 0.784 53 G HN 1.214 nan 8.290 nan 0.000 0.535 54 A N -0.340 122.395 122.820 -0.142 0.000 2.206 54 A HA 0.538 4.840 4.320 -0.030 0.000 0.211 54 A C 0.306 177.546 177.584 -0.573 0.000 1.158 54 A CA 0.187 51.984 52.037 -0.401 0.000 0.761 54 A CB -0.135 18.510 19.000 -0.591 0.000 0.801 54 A HN 0.215 nan 8.150 nan 0.000 0.473 55 F N -1.137 118.803 119.950 -0.017 0.000 2.618 55 F HA 0.622 5.132 4.527 -0.028 0.000 0.332 55 F C 0.137 175.922 175.800 -0.026 0.000 1.061 55 F CA -0.779 57.213 58.000 -0.013 0.000 0.974 55 F CB 1.447 40.450 39.000 0.003 0.000 1.310 55 F HN 0.267 nan 8.300 nan 0.000 0.491 56 E N 0.334 120.659 120.200 0.208 0.000 2.401 56 E HA 0.401 4.733 4.350 -0.030 0.000 0.283 56 E C -2.253 174.398 176.600 0.085 0.000 1.053 56 E CA -0.789 55.670 56.400 0.100 0.000 0.842 56 E CB 2.055 31.785 29.700 0.050 0.000 1.222 56 E HN 0.657 nan 8.360 nan 0.000 0.429 57 I N 3.930 124.535 120.570 0.059 0.000 2.354 57 I HA 0.351 4.503 4.170 -0.030 0.000 0.292 57 I C -0.595 175.544 176.117 0.036 0.000 0.989 57 I CA -0.796 60.535 61.300 0.051 0.000 1.188 57 I CB 0.712 38.744 38.000 0.053 0.000 1.342 57 I HN 0.525 nan 8.210 nan 0.000 0.457 58 L N 6.931 128.173 121.223 0.031 0.000 2.466 58 L HA 0.352 4.674 4.340 -0.030 0.000 0.257 58 L C 1.726 178.610 176.870 0.023 0.000 1.189 58 L CA -0.272 54.582 54.840 0.023 0.000 0.813 58 L CB 0.616 42.685 42.059 0.017 0.000 1.118 58 L HN 0.748 nan 8.230 nan 0.000 0.471 59 A N 1.636 124.467 122.820 0.019 0.000 1.986 59 A HA -0.215 4.087 4.320 -0.030 0.000 0.220 59 A C 1.706 179.302 177.584 0.020 0.000 1.171 59 A CA 2.100 54.149 52.037 0.020 0.000 0.640 59 A CB -0.820 18.190 19.000 0.017 0.000 0.811 59 A HN 0.956 nan 8.150 nan 0.000 0.451 60 N N -1.483 117.227 118.700 0.018 0.000 2.398 60 N HA 0.234 4.956 4.740 -0.030 0.000 0.188 60 N C 1.019 176.540 175.510 0.019 0.000 1.122 60 N CA 1.327 54.386 53.050 0.016 0.000 0.866 60 N CB -0.269 38.225 38.487 0.012 0.000 0.970 60 N HN 0.859 nan 8.380 nan 0.000 0.462 61 G N -0.557 108.257 108.800 0.024 0.000 2.176 61 G HA2 -0.228 3.715 3.960 -0.030 0.000 0.232 61 G HA3 -0.228 3.715 3.960 -0.030 0.000 0.232 61 G C -0.734 174.182 174.900 0.027 0.000 0.986 61 G CA 0.064 45.181 45.100 0.029 0.000 0.643 61 G HN 0.443 nan 8.290 nan 0.000 0.522 62 D N 0.098 120.510 120.400 0.021 0.000 2.339 62 D HA 0.438 5.060 4.640 -0.030 0.000 0.245 62 D C 0.617 176.931 176.300 0.023 0.000 1.115 62 D CA -0.225 53.784 54.000 0.016 0.000 0.917 62 D CB 1.196 41.999 40.800 0.006 0.000 1.192 62 D HN 0.225 nan 8.370 nan 0.000 0.428 63 L N 1.918 123.151 121.223 0.018 0.000 2.265 63 L HA 0.243 4.566 4.340 -0.030 0.000 0.288 63 L C 0.039 176.926 176.870 0.028 0.000 1.058 63 L CA -0.480 54.382 54.840 0.037 0.000 0.809 63 L CB 0.570 42.647 42.059 0.030 0.000 1.179 63 L HN 0.180 nan 8.230 nan 0.000 0.429 64 K N 6.291 126.727 120.400 0.059 0.000 2.240 64 K HA 0.468 4.771 4.320 -0.030 0.000 0.271 64 K C -0.959 175.675 176.600 0.057 0.000 1.018 64 K CA -0.545 55.761 56.287 0.033 0.000 0.874 64 K CB 1.011 33.522 32.500 0.018 0.000 1.098 64 K HN 0.590 nan 8.250 nan 0.000 0.458 65 I N 5.977 126.544 120.570 -0.005 0.000 2.330 65 I HA 0.117 4.269 4.170 -0.030 0.000 0.286 65 I C 0.935 176.974 176.117 -0.131 0.000 1.025 65 I CA -0.549 60.698 61.300 -0.088 0.000 1.197 65 I CB 1.423 39.384 38.000 -0.065 0.000 1.358 65 I HN 0.668 nan 8.210 nan 0.000 0.467 66 K N 3.158 123.454 120.400 -0.173 0.000 2.044 66 K HA -0.164 4.139 4.320 -0.030 0.000 0.210 66 K C 0.556 177.087 176.600 -0.115 0.000 1.049 66 K CA 1.466 57.676 56.287 -0.128 0.000 0.927 66 K CB -0.075 32.349 32.500 -0.128 0.000 0.713 66 K HN 0.456 nan 8.250 nan 0.000 0.443 67 N N 0.055 118.668 118.700 -0.146 0.000 2.558 67 N HA 0.196 4.918 4.740 -0.030 0.000 0.285 67 N C -1.581 173.870 175.510 -0.097 0.000 1.112 67 N CA -0.236 52.753 53.050 -0.103 0.000 0.857 67 N CB 0.807 39.239 38.487 -0.092 0.000 1.376 67 N HN -0.090 nan 8.380 nan 0.000 0.526 68 L N 2.190 123.374 121.223 -0.065 0.000 2.410 68 L HA 0.370 4.692 4.340 -0.030 0.000 0.273 68 L C 0.751 177.607 176.870 -0.022 0.000 1.152 68 L CA 0.080 54.897 54.840 -0.039 0.000 0.855 68 L CB 0.550 42.596 42.059 -0.023 0.000 1.129 68 L HN 0.616 nan 8.230 nan 0.000 0.463 69 T N -1.149 113.402 114.554 -0.005 0.000 2.901 69 T HA 0.313 4.645 4.350 -0.030 0.000 0.293 69 T C 0.736 175.451 174.700 0.024 0.000 1.084 69 T CA -0.974 61.129 62.100 0.004 0.000 1.008 69 T CB 1.825 70.692 68.868 -0.001 0.000 1.170 69 T HN 0.573 nan 8.240 nan 0.000 0.509 70 R N 0.504 121.017 120.500 0.022 0.000 2.133 70 R HA -0.191 4.132 4.340 -0.030 0.000 0.247 70 R C 1.357 177.684 176.300 0.044 0.000 1.151 70 R CA 2.588 58.706 56.100 0.030 0.000 0.971 70 R CB -0.712 29.601 30.300 0.022 0.000 0.866 70 R HN 0.894 nan 8.270 nan 0.000 0.447 71 D N -1.017 119.410 120.400 0.046 0.000 2.363 71 D HA -0.099 4.523 4.640 -0.030 0.000 0.226 71 D C 0.465 176.823 176.300 0.097 0.000 1.020 71 D CA 0.551 54.586 54.000 0.058 0.000 0.892 71 D CB 0.038 40.867 40.800 0.049 0.000 0.900 71 D HN 0.158 nan 8.370 nan 0.000 0.531 72 D N 0.001 120.471 120.400 0.118 0.000 2.339 72 D HA -0.001 4.621 4.640 -0.030 0.000 0.217 72 D C 0.349 176.813 176.300 0.273 0.000 1.050 72 D CA 0.196 54.322 54.000 0.211 0.000 0.856 72 D CB 0.301 41.201 40.800 0.165 0.000 0.922 72 D HN 0.329 nan 8.370 nan 0.000 0.518 73 S N -0.318 115.485 115.700 0.173 0.000 2.601 73 S HA 0.645 5.097 4.470 -0.030 0.000 0.271 73 S C 0.597 175.283 174.600 0.143 0.000 1.305 73 S CA 0.088 58.390 58.200 0.169 0.000 1.022 73 S CB 2.315 65.572 63.200 0.095 0.000 0.940 73 S HN 0.266 nan 8.310 nan 0.000 0.525 74 G N 0.542 109.434 108.800 0.152 0.000 2.357 74 G HA2 0.271 4.213 3.960 -0.030 0.000 0.289 74 G HA3 0.271 4.213 3.960 -0.030 0.000 0.289 74 G C -0.997 173.966 174.900 0.105 0.000 1.302 74 G CA -0.649 44.487 45.100 0.061 0.000 0.936 74 G HN 0.902 nan 8.290 nan 0.000 0.513 75 T N 1.048 115.607 114.554 0.008 0.000 2.743 75 T HA 0.579 4.911 4.350 -0.030 0.000 0.293 75 T C -1.006 173.686 174.700 -0.014 0.000 0.945 75 T CA 0.288 62.419 62.100 0.052 0.000 1.030 75 T CB 0.637 69.515 68.868 0.017 0.000 0.912 75 T HN 0.383 nan 8.240 nan 0.000 0.483 76 Y N 2.715 123.026 120.300 0.017 0.000 2.341 76 Y HA 0.370 4.922 4.550 0.003 0.000 0.337 76 Y C 0.811 176.716 175.900 0.008 0.000 1.014 76 Y CA -0.987 57.122 58.100 0.015 0.000 1.111 76 Y CB 1.142 39.618 38.460 0.026 0.000 1.194 76 Y HN 0.497 nan 8.280 nan 0.000 0.462 77 N N 2.367 121.137 118.700 0.117 0.000 2.408 77 N HA 0.345 5.067 4.740 -0.030 0.000 0.280 77 N C -1.426 174.128 175.510 0.072 0.000 1.002 77 N CA -0.377 52.715 53.050 0.070 0.000 0.907 77 N CB 2.643 41.147 38.487 0.028 0.000 1.161 77 N HN 0.378 nan 8.380 nan 0.000 0.488 78 V N 2.420 122.367 119.914 0.055 0.000 2.483 78 V HA 0.554 4.656 4.120 -0.030 0.000 0.295 78 V C -0.591 175.508 176.094 0.008 0.000 1.035 78 V CA 0.039 62.365 62.300 0.042 0.000 0.896 78 V CB 1.608 33.454 31.823 0.037 0.000 0.986 78 V HN 0.658 nan 8.190 nan 0.000 0.447 79 T N 5.625 120.185 114.554 0.010 0.000 2.928 79 T HA 0.551 4.884 4.350 -0.030 0.000 0.296 79 T C -0.924 173.731 174.700 -0.075 0.000 1.000 79 T CA -0.357 61.703 62.100 -0.068 0.000 0.989 79 T CB 1.583 70.441 68.868 -0.017 0.000 1.005 79 T HN 0.486 nan 8.240 nan 0.000 0.442 80 V N 3.813 123.602 119.914 -0.209 0.000 2.513 80 V HA 0.585 4.687 4.120 -0.030 0.000 0.299 80 V C -1.298 174.604 176.094 -0.319 0.000 1.035 80 V CA -0.829 61.396 62.300 -0.126 0.000 0.889 80 V CB 1.247 33.031 31.823 -0.066 0.000 0.988 80 V HN 0.822 nan 8.190 nan 0.000 0.440 81 Y N 1.624 121.928 120.300 0.006 0.000 2.446 81 Y HA 0.552 5.082 4.550 -0.034 0.000 0.345 81 Y C 0.781 176.686 175.900 0.008 0.000 0.984 81 Y CA -0.661 57.442 58.100 0.006 0.000 1.058 81 Y CB 2.159 40.620 38.460 0.003 0.000 1.220 81 Y HN 0.743 nan 8.280 nan 0.000 0.455 82 S N -0.727 115.053 115.700 0.134 0.000 2.640 82 S HA 0.013 4.466 4.470 -0.030 0.000 0.262 82 S C 1.418 176.073 174.600 0.093 0.000 1.232 82 S CA 0.080 58.331 58.200 0.086 0.000 0.988 82 S CB 0.834 64.066 63.200 0.053 0.000 1.034 82 S HN 0.833 nan 8.310 nan 0.000 0.569 83 T N 0.389 114.981 114.554 0.063 0.000 3.025 83 T HA -0.107 4.225 4.350 -0.030 0.000 0.270 83 T C 0.814 175.542 174.700 0.047 0.000 1.126 83 T CA 1.504 63.636 62.100 0.053 0.000 1.105 83 T CB -1.219 67.674 68.868 0.041 0.000 0.884 83 T HN 0.787 nan 8.240 nan 0.000 0.522 84 N N -0.073 118.658 118.700 0.051 0.000 2.275 84 N HA 0.316 5.038 4.740 -0.030 0.000 0.236 84 N C 1.128 176.672 175.510 0.056 0.000 1.154 84 N CA 0.244 53.319 53.050 0.043 0.000 0.866 84 N CB -0.286 38.222 38.487 0.036 0.000 1.093 84 N HN 0.337 nan 8.380 nan 0.000 0.515 85 G N 0.101 108.949 108.800 0.080 0.000 2.225 85 G HA2 -0.311 3.631 3.960 -0.030 0.000 0.267 85 G HA3 -0.311 3.631 3.960 -0.030 0.000 0.267 85 G C 0.104 175.135 174.900 0.218 0.000 1.024 85 G CA 0.798 45.970 45.100 0.120 0.000 0.784 85 G HN 0.809 nan 8.290 nan 0.000 0.507 86 T N -1.763 112.891 114.554 0.168 0.000 2.817 86 T HA 0.507 4.839 4.350 -0.030 0.000 0.293 86 T C 0.619 175.380 174.700 0.101 0.000 0.964 86 T CA -0.475 61.708 62.100 0.137 0.000 1.085 86 T CB 0.994 69.898 68.868 0.060 0.000 0.921 86 T HN 0.468 nan 8.240 nan 0.000 0.502 87 R N 4.067 124.578 120.500 0.018 0.000 2.357 87 R HA 0.218 4.540 4.340 -0.030 0.000 0.330 87 R C 1.281 177.453 176.300 -0.214 0.000 1.102 87 R CA -0.203 55.683 56.100 -0.357 0.000 0.974 87 R CB -0.327 29.744 30.300 -0.381 0.000 1.002 87 R HN 0.861 nan 8.270 nan 0.000 0.463 88 I N 2.256 122.708 120.570 -0.196 0.000 3.728 88 I HA 0.198 4.351 4.170 -0.030 0.000 0.307 88 I C -0.434 175.614 176.117 -0.114 0.000 1.276 88 I CA 0.200 61.433 61.300 -0.111 0.000 1.285 88 I CB 0.413 38.375 38.000 -0.063 0.000 1.038 88 I HN 0.272 nan 8.210 nan 0.000 0.445 89 L N 1.176 122.298 121.223 -0.168 0.000 2.549 89 L HA 0.595 4.917 4.340 -0.030 0.000 0.259 89 L C -2.451 174.331 176.870 -0.146 0.000 0.934 89 L CA -0.230 54.536 54.840 -0.122 0.000 0.865 89 L CB 1.998 44.004 42.059 -0.087 0.000 1.352 89 L HN 0.194 nan 8.230 nan 0.000 0.410 90 D N 3.530 123.875 120.400 -0.092 0.000 2.354 90 D HA 0.428 5.050 4.640 -0.030 0.000 0.230 90 D C -1.216 175.063 176.300 -0.035 0.000 1.361 90 D CA -0.167 53.789 54.000 -0.073 0.000 0.992 90 D CB 1.092 41.845 40.800 -0.077 0.000 1.409 90 D HN 0.358 nan 8.370 nan 0.000 0.573 91 K N 1.104 121.494 120.400 -0.018 0.000 2.340 91 K HA 0.918 5.220 4.320 -0.030 0.000 0.244 91 K C -0.925 175.686 176.600 0.018 0.000 0.973 91 K CA -1.065 55.221 56.287 -0.001 0.000 0.828 91 K CB 2.143 34.644 32.500 0.000 0.000 1.226 91 K HN 0.323 nan 8.250 nan 0.000 0.437 92 A N 2.497 125.331 122.820 0.024 0.000 2.318 92 A HA 0.689 4.991 4.320 -0.030 0.000 0.317 92 A C -0.876 176.739 177.584 0.052 0.000 1.159 92 A CA -0.733 51.329 52.037 0.043 0.000 0.799 92 A CB 0.477 19.496 19.000 0.031 0.000 1.194 92 A HN 0.568 nan 8.150 nan 0.000 0.479 93 L N 2.519 123.792 121.223 0.083 0.000 2.342 93 L HA 0.321 4.643 4.340 -0.030 0.000 0.276 93 L C -1.204 175.735 176.870 0.114 0.000 0.997 93 L CA -0.715 54.171 54.840 0.076 0.000 0.838 93 L CB 1.774 43.867 42.059 0.056 0.000 1.224 93 L HN 0.734 nan 8.230 nan 0.000 0.416 94 D N 4.173 124.622 120.400 0.083 0.000 2.374 94 D HA 0.255 4.877 4.640 -0.030 0.000 0.240 94 D C -0.224 176.133 176.300 0.095 0.000 1.229 94 D CA -0.294 53.762 54.000 0.094 0.000 0.895 94 D CB 1.016 41.851 40.800 0.059 0.000 1.046 94 D HN 0.125 nan 8.370 nan 0.000 0.498 95 L N 3.264 124.578 121.223 0.152 0.000 2.283 95 L HA 0.265 4.587 4.340 -0.030 0.000 0.287 95 L C -0.370 176.560 176.870 0.100 0.000 1.073 95 L CA -0.103 54.804 54.840 0.110 0.000 0.822 95 L CB 0.073 42.201 42.059 0.114 0.000 1.186 95 L HN 0.260 nan 8.230 nan 0.000 0.436 96 R N 6.222 126.757 120.500 0.058 0.000 2.460 96 R HA 0.574 4.896 4.340 -0.030 0.000 0.303 96 R C -1.004 175.317 176.300 0.035 0.000 0.968 96 R CA -0.765 55.364 56.100 0.047 0.000 0.889 96 R CB 1.708 32.029 30.300 0.034 0.000 1.123 96 R HN 0.611 nan 8.270 nan 0.000 0.455 97 I N 3.759 124.351 120.570 0.036 0.000 2.362 97 I HA 0.224 4.376 4.170 -0.030 0.000 0.289 97 I C -0.083 176.044 176.117 0.018 0.000 0.994 97 I CA -0.884 60.431 61.300 0.025 0.000 1.158 97 I CB 1.765 39.782 38.000 0.030 0.000 1.315 97 I HN 0.359 nan 8.210 nan 0.000 0.451 98 L N 7.169 128.398 121.223 0.011 0.000 2.360 98 L HA 0.264 4.586 4.340 -0.030 0.000 0.276 98 L C 0.115 176.989 176.870 0.006 0.000 1.121 98 L CA 0.536 55.381 54.840 0.008 0.000 0.845 98 L CB 0.450 42.511 42.059 0.005 0.000 1.143 98 L HN 0.652 nan 8.230 nan 0.000 0.452 99 E N 0.000 120.204 120.200 0.007 0.000 2.725 99 E HA 0.000 4.332 4.350 -0.030 0.000 0.291 99 E CA 0.000 56.403 56.400 0.005 0.000 0.976 99 E CB 0.000 29.704 29.700 0.007 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440