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 1nlq_1_C DATA FIRST_RESID 4 DATA SEQUENCE ESFYGVTLTA ESDSVTWDVX XXXXXGQKLV IKQILLGAEA KENEFNVVEV DATA SEQUENCE NTPKDSVQIP IAVLKAGETR AVNPDVEFYE SKVTFKLIKG SGPVYIHGHN DATA SEQUENCE IK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.663 176.600 0.105 0.000 1.382 4 E CA 0.000 56.445 56.400 0.075 0.000 0.976 4 E CB 0.000 29.711 29.700 0.019 0.000 0.812 5 S N 0.034 115.827 115.700 0.154 0.000 2.533 5 S HA 0.544 5.013 4.470 -0.001 0.000 0.271 5 S C -1.073 173.693 174.600 0.277 0.000 1.143 5 S CA -0.959 57.360 58.200 0.199 0.000 0.891 5 S CB 0.934 64.252 63.200 0.196 0.000 1.105 5 S HN 0.567 nan 8.310 nan 0.000 0.468 6 F N 2.781 122.815 119.950 0.141 0.000 2.518 6 F HA 0.518 5.045 4.527 -0.001 0.000 0.359 6 F C -0.548 175.382 175.800 0.217 0.000 1.118 6 F CA -0.297 57.802 58.000 0.164 0.000 1.287 6 F CB 0.331 39.385 39.000 0.089 0.000 1.132 6 F HN 0.730 nan 8.300 nan 0.000 0.587 7 Y N 4.559 124.365 120.300 -0.824 0.000 2.328 7 Y HA 0.609 5.159 4.550 -0.001 0.000 0.336 7 Y C -0.396 174.922 175.900 -0.970 0.000 0.960 7 Y CA -1.070 56.652 58.100 -0.630 0.000 1.134 7 Y CB 1.445 39.670 38.460 -0.392 0.000 1.166 7 Y HN 0.742 nan 8.280 nan 0.000 0.464 8 G N 5.406 113.632 108.800 -0.956 0.000 2.704 8 G HA2 0.538 4.498 3.960 -0.001 0.000 0.280 8 G HA3 0.538 4.498 3.960 -0.001 0.000 0.280 8 G C -1.977 172.653 174.900 -0.449 0.000 1.499 8 G CA -0.541 44.240 45.100 -0.531 0.000 1.146 8 G HN 0.953 nan 8.290 nan 0.000 0.558 9 V N -0.453 119.186 119.914 -0.458 0.000 2.876 9 V HA 0.921 5.040 4.120 -0.001 0.000 0.312 9 V C -0.285 175.741 176.094 -0.113 0.000 1.085 9 V CA -0.911 61.214 62.300 -0.291 0.000 0.945 9 V CB 1.755 33.360 31.823 -0.363 0.000 1.017 9 V HN 0.537 nan 8.190 nan 0.000 0.428 10 T N 4.892 119.438 114.554 -0.013 0.000 2.823 10 T HA 0.751 5.101 4.350 -0.001 0.000 0.279 10 T C -0.498 174.196 174.700 -0.011 0.000 0.998 10 T CA -0.335 61.800 62.100 0.058 0.000 0.994 10 T CB 1.219 70.189 68.868 0.171 0.000 0.960 10 T HN 0.672 nan 8.240 nan 0.000 0.448 11 L N 3.215 124.400 121.223 -0.064 0.000 2.365 11 L HA 0.771 5.111 4.340 -0.001 0.000 0.273 11 L C 0.437 177.266 176.870 -0.069 0.000 1.000 11 L CA -0.790 54.020 54.840 -0.050 0.000 0.819 11 L CB 2.159 44.190 42.059 -0.046 0.000 1.284 11 L HN 0.821 nan 8.230 nan 0.000 0.418 12 T N -1.760 112.773 114.554 -0.035 0.000 2.812 12 T HA 0.540 4.890 4.350 -0.001 0.000 0.294 12 T C 0.682 175.372 174.700 -0.017 0.000 1.159 12 T CA -0.037 62.042 62.100 -0.035 0.000 1.008 12 T CB 1.692 70.547 68.868 -0.021 0.000 1.289 12 T HN 0.473 nan 8.240 nan 0.000 0.514 13 A N 0.260 123.072 122.820 -0.014 0.000 1.933 13 A HA -0.010 4.310 4.320 -0.001 0.000 0.218 13 A C 1.826 179.410 177.584 -0.000 0.000 1.175 13 A CA 1.883 53.917 52.037 -0.005 0.000 0.628 13 A CB -1.065 17.932 19.000 -0.004 0.000 0.814 13 A HN 0.905 nan 8.150 nan 0.000 0.444 14 E N -0.528 119.673 120.200 0.000 0.000 2.358 14 E HA 0.076 4.425 4.350 -0.001 0.000 0.195 14 E C 0.659 177.264 176.600 0.007 0.000 1.010 14 E CA 0.870 57.273 56.400 0.004 0.000 0.856 14 E CB 0.087 29.791 29.700 0.006 0.000 0.795 14 E HN 0.305 nan 8.360 nan 0.000 0.504 15 S N 0.751 116.455 115.700 0.007 0.000 2.356 15 S HA 0.093 4.563 4.470 -0.001 0.000 0.171 15 S C -0.608 173.998 174.600 0.010 0.000 1.399 15 S CA -0.650 57.557 58.200 0.011 0.000 1.225 15 S CB -0.082 63.126 63.200 0.014 0.000 1.271 15 S HN 0.197 nan 8.310 nan 0.000 0.427 16 D N 1.183 121.591 120.400 0.013 0.000 2.340 16 D HA 0.205 4.845 4.640 -0.001 0.000 0.220 16 D C 0.319 176.638 176.300 0.031 0.000 1.039 16 D CA 0.041 54.050 54.000 0.015 0.000 0.866 16 D CB 0.345 41.152 40.800 0.012 0.000 0.913 16 D HN 0.237 nan 8.370 nan 0.000 0.523 17 S N -0.837 114.886 115.700 0.039 0.000 2.569 17 S HA 0.695 5.165 4.470 -0.001 0.000 0.280 17 S C -0.951 173.697 174.600 0.080 0.000 1.111 17 S CA -0.698 57.538 58.200 0.061 0.000 0.887 17 S CB 2.414 65.638 63.200 0.040 0.000 1.095 17 S HN 0.305 nan 8.310 nan 0.000 0.476 18 V N -0.728 119.264 119.914 0.131 0.000 2.932 18 V HA 0.867 4.986 4.120 -0.001 0.000 0.307 18 V C -0.850 175.364 176.094 0.201 0.000 1.147 18 V CA -0.503 61.898 62.300 0.169 0.000 0.951 18 V CB 1.628 33.575 31.823 0.206 0.000 1.031 18 V HN 0.735 nan 8.190 nan 0.000 0.426 19 T N 4.043 118.699 114.554 0.170 0.000 2.841 19 T HA 0.528 4.877 4.350 -0.001 0.000 0.283 19 T C -1.349 173.486 174.700 0.225 0.000 1.000 19 T CA -0.057 62.120 62.100 0.128 0.000 0.977 19 T CB 1.533 70.422 68.868 0.034 0.000 0.979 19 T HN 0.947 nan 8.240 nan 0.000 0.446 20 W N 3.628 124.931 121.300 0.005 0.000 2.391 20 W HA 0.569 5.228 4.660 -0.001 0.000 0.311 20 W C -0.903 175.590 176.519 -0.043 0.000 1.087 20 W CA -0.376 56.971 57.345 0.002 0.000 1.209 20 W CB 0.647 30.041 29.460 -0.111 0.000 1.273 20 W HN 0.602 nan 8.180 nan 0.000 0.482 21 D N 2.431 122.398 120.400 -0.722 0.000 2.808 21 D HA 0.481 5.120 4.640 -0.001 0.000 0.249 21 D C -0.895 174.826 176.300 -0.965 0.000 1.151 21 D CA -0.512 53.061 54.000 -0.712 0.000 1.089 21 D CB 0.972 41.578 40.800 -0.324 0.000 1.295 21 D HN 0.175 nan 8.370 nan 0.000 0.631 30 Q N 0.959 120.930 119.800 0.285 0.000 2.279 30 Q HA 0.547 4.886 4.340 -0.001 0.000 0.256 30 Q C -0.167 176.064 176.000 0.385 0.000 0.937 30 Q CA -0.235 55.754 55.803 0.310 0.000 0.933 30 Q CB 1.240 30.144 28.738 0.276 0.000 1.189 30 Q HN 0.434 nan 8.270 nan 0.000 0.417 31 K N 3.968 124.492 120.400 0.207 0.000 2.443 31 K HA 0.372 4.692 4.320 -0.001 0.000 0.252 31 K C -1.847 174.631 176.600 -0.204 0.000 0.933 31 K CA -0.844 55.414 56.287 -0.048 0.000 0.792 31 K CB 1.107 33.327 32.500 -0.467 0.000 1.185 31 K HN 0.472 nan 8.250 nan 0.000 0.425 32 L N 5.266 126.198 121.223 -0.484 0.000 2.272 32 L HA 0.410 4.750 4.340 -0.001 0.000 0.289 32 L C -1.480 175.144 176.870 -0.410 0.000 1.032 32 L CA -0.366 53.970 54.840 -0.840 0.000 0.810 32 L CB 1.545 42.547 42.059 -1.762 0.000 1.205 32 L HN 0.389 nan 8.230 nan 0.000 0.422 33 V N 6.647 126.291 119.914 -0.449 0.000 2.370 33 V HA 0.417 4.537 4.120 -0.001 0.000 0.283 33 V C 0.024 175.896 176.094 -0.369 0.000 1.023 33 V CA -0.612 61.453 62.300 -0.390 0.000 0.857 33 V CB 1.416 32.937 31.823 -0.503 0.000 0.985 33 V HN 0.498 nan 8.190 nan 0.000 0.443 34 I N 5.956 126.432 120.570 -0.156 0.000 2.297 34 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 34 I C 1.033 177.101 176.117 -0.082 0.000 1.033 34 I CA -0.168 61.071 61.300 -0.102 0.000 1.253 34 I CB 1.399 39.422 38.000 0.038 0.000 1.396 34 I HN 0.623 nan 8.210 nan 0.000 0.476 35 K N 4.037 124.395 120.400 -0.070 0.000 2.168 35 K HA 0.116 4.435 4.320 -0.001 0.000 0.201 35 K C 0.599 177.226 176.600 0.045 0.000 1.049 35 K CA 0.668 56.954 56.287 -0.002 0.000 0.974 35 K CB 0.610 33.138 32.500 0.046 0.000 0.792 35 K HN 0.600 nan 8.250 nan 0.000 0.463 36 Q N -0.032 119.813 119.800 0.075 0.000 2.340 36 Q HA 0.435 4.775 4.340 -0.001 0.000 0.276 36 Q C -1.716 174.300 176.000 0.027 0.000 1.048 36 Q CA -0.396 55.470 55.803 0.105 0.000 0.832 36 Q CB 2.004 30.878 28.738 0.227 0.000 1.373 36 Q HN 0.009 nan 8.270 nan 0.000 0.409 37 I N 4.021 124.593 120.570 0.003 0.000 2.439 37 I HA 0.367 4.536 4.170 -0.001 0.000 0.285 37 I C -1.235 174.879 176.117 -0.005 0.000 1.021 37 I CA -0.828 60.429 61.300 -0.072 0.000 1.091 37 I CB 1.783 39.739 38.000 -0.073 0.000 1.242 37 I HN 0.501 nan 8.210 nan 0.000 0.439 38 L N 7.370 128.596 121.223 0.005 0.000 2.346 38 L HA 0.581 4.920 4.340 -0.001 0.000 0.276 38 L C -1.191 175.683 176.870 0.008 0.000 1.006 38 L CA -0.597 54.303 54.840 0.099 0.000 0.817 38 L CB 1.800 44.038 42.059 0.299 0.000 1.272 38 L HN 0.475 nan 8.230 nan 0.000 0.421 39 L N 4.483 125.705 121.223 -0.003 0.000 2.290 39 L HA 0.644 4.983 4.340 -0.001 0.000 0.284 39 L C 0.669 177.514 176.870 -0.042 0.000 1.078 39 L CA 0.362 55.152 54.840 -0.083 0.000 0.815 39 L CB 0.914 42.948 42.059 -0.042 0.000 1.162 39 L HN 0.763 nan 8.230 nan 0.000 0.435 40 G N 3.325 112.013 108.800 -0.187 0.000 2.544 40 G HA2 0.346 4.305 3.960 -0.001 0.000 0.242 40 G HA3 0.346 4.305 3.960 -0.001 0.000 0.242 40 G C 0.876 175.804 174.900 0.047 0.000 1.247 40 G CA 0.016 45.121 45.100 0.007 0.000 0.840 40 G HN 1.130 nan 8.290 nan 0.000 0.578 41 A N 0.787 123.669 122.820 0.103 0.000 1.978 41 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 41 A C 2.020 179.621 177.584 0.029 0.000 1.170 41 A CA 1.559 53.631 52.037 0.058 0.000 0.636 41 A CB -0.142 18.896 19.000 0.063 0.000 0.810 41 A HN 0.570 nan 8.150 nan 0.000 0.448 42 E N 0.034 120.252 120.200 0.029 0.000 2.502 42 E HA 0.177 4.527 4.350 -0.001 0.000 0.194 42 E C 0.829 177.423 176.600 -0.010 0.000 1.062 42 E CA 0.534 56.940 56.400 0.011 0.000 0.867 42 E CB -0.443 29.268 29.700 0.018 0.000 0.888 42 E HN 0.562 nan 8.360 nan 0.000 0.510 43 A N 2.204 125.010 122.820 -0.024 0.000 2.546 43 A HA -0.009 4.310 4.320 -0.001 0.000 0.243 43 A C 0.468 178.031 177.584 -0.035 0.000 1.063 43 A CA -0.100 51.913 52.037 -0.040 0.000 0.757 43 A CB 0.237 19.204 19.000 -0.056 0.000 0.991 43 A HN -0.162 nan 8.150 nan 0.000 0.503 44 K N 2.032 122.412 120.400 -0.035 0.000 2.484 44 K HA -0.009 4.310 4.320 -0.001 0.000 0.280 44 K C 0.381 176.950 176.600 -0.052 0.000 1.013 44 K CA 0.206 56.472 56.287 -0.035 0.000 1.029 44 K CB 0.368 32.850 32.500 -0.030 0.000 0.902 44 K HN 0.846 nan 8.250 nan 0.000 0.481 45 E N 2.618 122.788 120.200 -0.049 0.000 2.442 45 E HA -0.099 4.250 4.350 -0.001 0.000 0.262 45 E C 0.075 176.619 176.600 -0.093 0.000 1.004 45 E CA 0.506 56.867 56.400 -0.065 0.000 0.928 45 E CB 0.152 29.823 29.700 -0.050 0.000 0.937 45 E HN 0.525 nan 8.360 nan 0.000 0.446 46 N N 1.428 120.045 118.700 -0.138 0.000 2.863 46 N HA -0.269 4.471 4.740 -0.001 0.000 0.245 46 N C -0.755 174.596 175.510 -0.266 0.000 1.001 46 N CA 1.300 54.225 53.050 -0.209 0.000 0.901 46 N CB -1.015 37.388 38.487 -0.141 0.000 1.124 46 N HN 0.713 nan 8.380 nan 0.000 0.582 47 E N 0.157 120.243 120.200 -0.189 0.000 2.167 47 E HA 0.236 4.585 4.350 -0.001 0.000 0.284 47 E C -0.584 175.938 176.600 -0.130 0.000 1.016 47 E CA -0.419 55.905 56.400 -0.126 0.000 0.817 47 E CB 0.369 30.039 29.700 -0.051 0.000 1.080 47 E HN 0.041 nan 8.360 nan 0.000 0.397 48 F N 3.785 123.729 119.950 -0.012 0.000 2.504 48 F HA 0.133 4.659 4.527 -0.001 0.000 0.369 48 F C 0.933 176.723 175.800 -0.017 0.000 1.082 48 F CA 0.005 57.998 58.000 -0.012 0.000 1.216 48 F CB 0.631 39.627 39.000 -0.007 0.000 1.108 48 F HN 0.369 nan 8.300 nan 0.000 0.554 49 N N 3.334 122.152 118.700 0.196 0.000 2.442 49 N HA 0.375 5.114 4.740 -0.001 0.000 0.274 49 N C -1.517 174.045 175.510 0.087 0.000 1.002 49 N CA -0.335 52.768 53.050 0.090 0.000 0.910 49 N CB 2.370 40.868 38.487 0.019 0.000 1.244 49 N HN 0.189 nan 8.380 nan 0.000 0.492 50 V N 2.687 122.636 119.914 0.058 0.000 2.448 50 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 50 V C 0.085 176.197 176.094 0.030 0.000 1.025 50 V CA -0.759 61.564 62.300 0.038 0.000 0.859 50 V CB 2.013 33.845 31.823 0.014 0.000 0.988 50 V HN 0.270 nan 8.190 nan 0.000 0.431 51 V N 4.475 124.411 119.914 0.037 0.000 2.370 51 V HA 0.419 4.538 4.120 -0.001 0.000 0.283 51 V C 0.091 176.236 176.094 0.084 0.000 1.023 51 V CA -0.476 61.858 62.300 0.058 0.000 0.857 51 V CB 1.551 33.404 31.823 0.049 0.000 0.985 51 V HN 0.965 nan 8.190 nan 0.000 0.443 52 E N 3.893 124.143 120.200 0.084 0.000 2.191 52 E HA 0.607 4.957 4.350 -0.001 0.000 0.278 52 E C -1.498 175.147 176.600 0.074 0.000 0.972 52 E CA -0.459 55.982 56.400 0.068 0.000 0.804 52 E CB 2.312 32.030 29.700 0.030 0.000 1.110 52 E HN 0.480 nan 8.360 nan 0.000 0.394 53 V N 4.275 124.219 119.914 0.049 0.000 2.630 53 V HA 0.482 4.601 4.120 -0.001 0.000 0.305 53 V C -1.234 174.785 176.094 -0.125 0.000 1.046 53 V CA -0.641 61.600 62.300 -0.098 0.000 0.934 53 V CB 1.849 33.645 31.823 -0.045 0.000 1.003 53 V HN 0.752 nan 8.190 nan 0.000 0.451 54 N N 3.058 121.610 118.700 -0.247 0.000 2.504 54 N HA 0.302 5.042 4.740 -0.001 0.000 0.280 54 N C -1.229 174.172 175.510 -0.182 0.000 1.052 54 N CA -0.234 52.726 53.050 -0.151 0.000 0.887 54 N CB 1.902 40.316 38.487 -0.121 0.000 1.323 54 N HN 0.700 nan 8.380 nan 0.000 0.509 55 T N 2.093 116.605 114.554 -0.070 0.000 3.150 55 T HA 0.368 4.717 4.350 -0.001 0.000 0.383 55 T C -1.986 172.730 174.700 0.027 0.000 1.313 55 T CA -1.792 60.303 62.100 -0.010 0.000 1.235 55 T CB 0.932 69.894 68.868 0.158 0.000 1.088 55 T HN 0.088 nan 8.240 nan 0.000 0.556 56 P HA -0.066 nan 4.420 nan 0.000 0.216 56 P C 1.414 178.728 177.300 0.023 0.000 1.150 56 P CA 0.792 63.896 63.100 0.006 0.000 0.837 56 P CB 0.236 31.930 31.700 -0.010 0.000 0.786 57 K N -0.205 120.218 120.400 0.038 0.000 2.113 57 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 57 K C 0.763 177.393 176.600 0.050 0.000 1.047 57 K CA 1.728 58.042 56.287 0.046 0.000 0.928 57 K CB -0.306 32.236 32.500 0.071 0.000 0.716 57 K HN 0.024 nan 8.250 nan 0.000 0.446 58 D N -0.215 120.226 120.400 0.067 0.000 2.402 58 D HA 0.095 4.734 4.640 -0.001 0.000 0.216 58 D C -0.801 175.525 176.300 0.043 0.000 1.128 58 D CA 0.185 54.219 54.000 0.058 0.000 0.833 58 D CB 0.807 41.653 40.800 0.076 0.000 0.971 58 D HN 0.044 nan 8.370 nan 0.000 0.503 59 S N -0.151 115.570 115.700 0.036 0.000 3.527 59 S HA -0.124 4.346 4.470 -0.001 0.000 0.409 59 S C -0.284 174.332 174.600 0.027 0.000 0.900 59 S CA 0.072 58.286 58.200 0.024 0.000 1.320 59 S CB -1.115 62.094 63.200 0.016 0.000 0.915 59 S HN 0.159 nan 8.310 nan 0.000 0.575 60 V N 2.037 121.971 119.914 0.033 0.000 2.624 60 V HA 0.421 4.540 4.120 -0.001 0.000 0.294 60 V C -0.179 175.932 176.094 0.029 0.000 1.077 60 V CA -0.645 61.678 62.300 0.037 0.000 0.905 60 V CB 1.924 33.784 31.823 0.061 0.000 1.025 60 V HN 0.633 nan 8.190 nan 0.000 0.440 61 Q N 5.243 125.052 119.800 0.015 0.000 2.368 61 Q HA 0.854 5.194 4.340 -0.001 0.000 0.263 61 Q C -1.362 174.646 176.000 0.015 0.000 1.009 61 Q CA -0.352 55.453 55.803 0.004 0.000 0.818 61 Q CB 1.988 30.723 28.738 -0.006 0.000 1.239 61 Q HN 0.844 nan 8.270 nan 0.000 0.464 62 I N 4.031 124.616 120.570 0.025 0.000 2.882 62 I HA 0.459 4.628 4.170 -0.001 0.000 0.298 62 I C -2.768 173.376 176.117 0.045 0.000 1.462 62 I CA -2.587 58.732 61.300 0.032 0.000 1.000 62 I CB 2.714 40.737 38.000 0.039 0.000 1.340 62 I HN 0.568 nan 8.210 nan 0.000 0.462 63 P HA 0.302 nan 4.420 nan 0.000 0.271 63 P C 0.172 177.511 177.300 0.064 0.000 1.216 63 P CA -0.036 63.090 63.100 0.043 0.000 0.771 63 P CB 0.437 32.146 31.700 0.016 0.000 0.864 64 I N -0.361 120.264 120.570 0.091 0.000 4.154 64 I HA 0.651 4.821 4.170 -0.001 0.000 0.334 64 I C 0.156 176.317 176.117 0.073 0.000 1.371 64 I CA -0.292 61.069 61.300 0.103 0.000 1.110 64 I CB 0.558 38.667 38.000 0.181 0.000 1.085 64 I HN 0.117 nan 8.210 nan 0.000 0.398 65 A N 0.967 123.821 122.820 0.057 0.000 2.488 65 A HA 0.755 5.074 4.320 -0.001 0.000 0.295 65 A C -1.263 176.347 177.584 0.042 0.000 1.045 65 A CA -0.400 51.661 52.037 0.041 0.000 0.703 65 A CB 1.921 20.936 19.000 0.024 0.000 1.271 65 A HN -0.023 nan 8.150 nan 0.000 0.400 66 V N 3.741 123.687 119.914 0.053 0.000 2.447 66 V HA 0.507 4.626 4.120 -0.001 0.000 0.292 66 V C -0.504 175.666 176.094 0.126 0.000 1.021 66 V CA -0.136 62.215 62.300 0.085 0.000 0.850 66 V CB 1.032 32.888 31.823 0.054 0.000 1.005 66 V HN 0.786 nan 8.190 nan 0.000 0.426 67 L N 3.916 125.222 121.223 0.138 0.000 2.323 67 L HA 0.791 5.130 4.340 -0.001 0.000 0.265 67 L C -0.495 176.429 176.870 0.090 0.000 1.012 67 L CA -0.838 54.058 54.840 0.094 0.000 0.820 67 L CB 2.423 44.502 42.059 0.032 0.000 1.334 67 L HN 0.535 nan 8.230 nan 0.000 0.427 68 K N 1.325 121.719 120.400 -0.010 0.000 2.606 68 K HA 0.540 4.860 4.320 -0.001 0.000 0.259 68 K C -1.199 175.329 176.600 -0.119 0.000 1.001 68 K CA -0.482 55.718 56.287 -0.146 0.000 0.881 68 K CB 1.760 34.011 32.500 -0.416 0.000 1.288 68 K HN 0.705 nan 8.250 nan 0.000 0.452 69 A N 2.217 124.973 122.820 -0.106 0.000 2.548 69 A HA 0.444 4.764 4.320 -0.001 0.000 0.247 69 A C 1.249 178.780 177.584 -0.088 0.000 1.067 69 A CA 1.469 53.461 52.037 -0.074 0.000 0.757 69 A CB -0.509 18.453 19.000 -0.062 0.000 0.996 69 A HN 1.357 nan 8.150 nan 0.000 0.504 70 G N 1.074 109.838 108.800 -0.059 0.000 2.213 70 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.226 70 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.226 70 G C 0.671 175.541 174.900 -0.051 0.000 0.992 70 G CA 0.820 45.887 45.100 -0.055 0.000 0.632 70 G HN 0.911 nan 8.290 nan 0.000 0.511 71 E N -0.935 119.232 120.200 -0.055 0.000 3.203 71 E HA 0.193 4.542 4.350 -0.001 0.000 0.200 71 E C -0.243 176.354 176.600 -0.005 0.000 1.089 71 E CA 0.925 57.306 56.400 -0.032 0.000 1.430 71 E CB 0.787 30.460 29.700 -0.045 0.000 1.328 71 E HN 0.277 nan 8.360 nan 0.000 0.580 72 T N 1.266 115.819 114.554 -0.003 0.000 2.906 72 T HA 0.268 4.618 4.350 -0.001 0.000 0.302 72 T C -0.035 174.674 174.700 0.015 0.000 1.002 72 T CA -0.563 61.549 62.100 0.020 0.000 0.988 72 T CB 1.963 70.859 68.868 0.047 0.000 0.972 72 T HN -0.018 nan 8.240 nan 0.000 0.447 73 R N 2.451 122.962 120.500 0.018 0.000 2.173 73 R HA 0.572 4.911 4.340 -0.001 0.000 0.208 73 R C 0.320 176.642 176.300 0.036 0.000 1.035 73 R CA 0.734 56.848 56.100 0.023 0.000 1.004 73 R CB 0.182 30.498 30.300 0.027 0.000 0.917 73 R HN 0.747 nan 8.270 nan 0.000 0.462 74 A N -0.861 121.983 122.820 0.040 0.000 2.612 74 A HA 0.586 4.906 4.320 -0.001 0.000 0.293 74 A C -1.428 176.182 177.584 0.043 0.000 1.075 74 A CA -0.258 51.808 52.037 0.048 0.000 0.680 74 A CB 1.247 20.289 19.000 0.070 0.000 1.279 74 A HN 0.215 nan 8.150 nan 0.000 0.411 75 V N -1.121 118.818 119.914 0.041 0.000 3.040 75 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 75 V C -0.949 175.168 176.094 0.038 0.000 1.115 75 V CA -1.001 61.320 62.300 0.036 0.000 0.998 75 V CB 2.332 34.175 31.823 0.032 0.000 1.042 75 V HN 0.738 nan 8.190 nan 0.000 0.433 76 N N 2.515 121.235 118.700 0.033 0.000 2.841 76 N HA 0.350 5.089 4.740 -0.001 0.000 0.257 76 N C -2.249 173.272 175.510 0.019 0.000 1.396 76 N CA -0.821 52.248 53.050 0.032 0.000 0.823 76 N CB 1.765 40.272 38.487 0.033 0.000 1.162 76 N HN 0.572 nan 8.380 nan 0.000 0.503 77 P HA -0.119 nan 4.420 nan 0.000 0.215 77 P C 0.206 177.499 177.300 -0.012 0.000 1.157 77 P CA 1.111 64.218 63.100 0.012 0.000 0.868 77 P CB 0.245 31.965 31.700 0.034 0.000 0.788 78 D N -1.611 118.777 120.400 -0.020 0.000 2.708 78 D HA -0.114 4.525 4.640 -0.001 0.000 0.236 78 D C -0.411 175.839 176.300 -0.084 0.000 1.146 78 D CA 0.486 54.460 54.000 -0.044 0.000 0.662 78 D CB -1.333 39.453 40.800 -0.025 0.000 1.059 78 D HN 0.089 nan 8.370 nan 0.000 0.428 79 V N -1.950 117.900 119.914 -0.105 0.000 2.834 79 V HA 0.883 5.003 4.120 -0.001 0.000 0.313 79 V C 0.265 176.158 176.094 -0.335 0.000 1.060 79 V CA -0.408 61.758 62.300 -0.223 0.000 0.989 79 V CB 2.036 33.716 31.823 -0.239 0.000 1.041 79 V HN 0.281 nan 8.190 nan 0.000 0.459 80 E N 1.462 121.342 120.200 -0.534 0.000 2.367 80 E HA 0.637 4.986 4.350 -0.001 0.000 0.273 80 E C -2.055 174.094 176.600 -0.752 0.000 0.903 80 E CA -0.779 55.320 56.400 -0.501 0.000 0.764 80 E CB 2.461 31.966 29.700 -0.325 0.000 1.252 80 E HN 0.533 nan 8.360 nan 0.000 0.446 81 F N 1.633 121.502 119.950 -0.135 0.000 2.500 81 F HA 0.298 4.825 4.527 -0.001 0.000 0.349 81 F C 0.060 175.894 175.800 0.058 0.000 1.127 81 F CA -0.833 57.155 58.000 -0.020 0.000 0.998 81 F CB 0.782 39.765 39.000 -0.028 0.000 1.237 81 F HN 0.530 nan 8.300 nan 0.000 0.439 82 Y N 0.729 121.119 120.300 0.150 0.000 2.395 82 Y HA 0.032 4.582 4.550 -0.001 0.000 0.293 82 Y C 1.170 177.197 175.900 0.212 0.000 1.123 82 Y CA 0.363 58.555 58.100 0.153 0.000 1.227 82 Y CB -0.138 38.370 38.460 0.079 0.000 1.012 82 Y HN 0.486 nan 8.280 nan 0.000 0.552 83 E N -0.829 119.602 120.200 0.384 0.000 2.492 83 E HA -0.101 4.248 4.350 -0.001 0.000 0.266 83 E C 1.292 178.056 176.600 0.273 0.000 1.187 83 E CA 0.665 57.229 56.400 0.274 0.000 1.036 83 E CB 0.184 30.030 29.700 0.244 0.000 0.994 83 E HN 0.073 nan 8.360 nan 0.000 0.468 84 S N 0.333 116.108 115.700 0.125 0.000 2.213 84 S HA -0.109 4.361 4.470 -0.001 0.000 0.164 84 S C 0.468 175.038 174.600 -0.050 0.000 1.370 84 S CA 0.548 58.747 58.200 -0.002 0.000 2.315 84 S CB -0.057 63.120 63.200 -0.038 0.000 0.448 84 S HN 0.452 nan 8.310 nan 0.000 0.350 85 K N 0.719 121.066 120.400 -0.089 0.000 2.326 85 K HA 0.403 4.722 4.320 -0.001 0.000 0.275 85 K C -1.573 175.007 176.600 -0.033 0.000 1.018 85 K CA -0.305 55.924 56.287 -0.096 0.000 0.962 85 K CB 0.609 33.043 32.500 -0.111 0.000 0.953 85 K HN 0.288 nan 8.250 nan 0.000 0.475 86 V N 3.225 123.115 119.914 -0.039 0.000 2.686 86 V HA 0.275 4.394 4.120 -0.001 0.000 0.306 86 V C -0.870 174.967 176.094 -0.429 0.000 1.065 86 V CA -0.828 61.285 62.300 -0.313 0.000 0.894 86 V CB 2.266 33.746 31.823 -0.571 0.000 1.004 86 V HN 0.937 nan 8.190 nan 0.000 0.424 87 T N 5.054 119.302 114.554 -0.509 0.000 2.807 87 T HA 0.710 5.059 4.350 -0.001 0.000 0.279 87 T C -0.848 173.521 174.700 -0.552 0.000 0.993 87 T CA -0.157 61.711 62.100 -0.387 0.000 0.970 87 T CB 0.876 69.642 68.868 -0.170 0.000 0.950 87 T HN 0.296 nan 8.240 nan 0.000 0.441 88 F N 2.174 122.104 119.950 -0.034 0.000 2.458 88 F HA 0.639 5.165 4.527 -0.001 0.000 0.336 88 F C 0.458 176.248 175.800 -0.018 0.000 1.114 88 F CA -0.951 57.027 58.000 -0.036 0.000 0.987 88 F CB 1.680 40.666 39.000 -0.024 0.000 1.130 88 F HN 0.229 nan 8.300 nan 0.000 0.458 89 K N 2.994 123.479 120.400 0.141 0.000 2.468 89 K HA 0.499 4.819 4.320 -0.001 0.000 0.252 89 K C -1.686 174.951 176.600 0.060 0.000 0.932 89 K CA -1.011 55.323 56.287 0.078 0.000 0.794 89 K CB 1.929 34.450 32.500 0.035 0.000 1.241 89 K HN 0.621 nan 8.250 nan 0.000 0.428 90 L N 7.434 128.680 121.223 0.038 0.000 2.401 90 L HA 0.232 4.572 4.340 -0.001 0.000 0.283 90 L C 0.683 177.564 176.870 0.017 0.000 1.151 90 L CA 0.275 55.127 54.840 0.020 0.000 0.942 90 L CB -0.118 41.941 42.059 -0.000 0.000 1.283 90 L HN 0.752 nan 8.230 nan 0.000 0.442 91 I N -0.100 120.482 120.570 0.019 0.000 3.251 91 I HA 0.171 4.340 4.170 -0.001 0.000 0.277 91 I C 0.085 176.209 176.117 0.013 0.000 1.268 91 I CA 0.454 61.762 61.300 0.013 0.000 1.449 91 I CB -0.253 37.753 38.000 0.010 0.000 1.083 91 I HN 0.261 nan 8.210 nan 0.000 0.464 92 K N 1.922 122.334 120.400 0.020 0.000 2.498 92 K HA 0.648 4.967 4.320 -0.001 0.000 0.254 92 K C -0.225 176.398 176.600 0.038 0.000 0.933 92 K CA 0.085 56.390 56.287 0.031 0.000 0.806 92 K CB 1.919 34.441 32.500 0.037 0.000 1.301 92 K HN 0.341 nan 8.250 nan 0.000 0.432 93 G N 0.607 109.430 108.800 0.039 0.000 2.746 93 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.685 93 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.685 93 G C 0.041 174.943 174.900 0.004 0.000 1.350 93 G CA -0.212 44.904 45.100 0.027 0.000 0.837 93 G HN 0.369 nan 8.290 nan 0.000 0.564 94 S N 0.491 116.186 115.700 -0.009 0.000 2.523 94 S HA 0.497 4.966 4.470 -0.001 0.000 0.217 94 S C 1.668 176.245 174.600 -0.039 0.000 0.996 94 S CA 1.412 59.601 58.200 -0.018 0.000 0.921 94 S CB 0.060 63.252 63.200 -0.013 0.000 0.829 94 S HN 2.582 nan 8.310 nan 0.000 0.495 95 G N 2.889 111.655 108.800 -0.057 0.000 2.562 95 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.250 95 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.250 95 G C -2.961 171.875 174.900 -0.107 0.000 1.269 95 G CA -0.541 44.495 45.100 -0.107 0.000 0.919 95 G HN 0.291 nan 8.290 nan 0.000 0.574 96 P HA 0.538 nan 4.420 nan 0.000 0.274 96 P C -0.523 176.471 177.300 -0.510 0.000 1.231 96 P CA -0.177 62.753 63.100 -0.284 0.000 0.790 96 P CB 1.537 33.090 31.700 -0.245 0.000 0.951 97 V N 2.973 122.574 119.914 -0.521 0.000 2.656 97 V HA 0.350 4.470 4.120 -0.001 0.000 0.307 97 V C -0.627 175.127 176.094 -0.567 0.000 1.051 97 V CA -0.564 61.423 62.300 -0.520 0.000 0.893 97 V CB 1.434 33.111 31.823 -0.243 0.000 0.999 97 V HN 0.415 nan 8.190 nan 0.000 0.426 98 Y N 4.168 124.369 120.300 -0.165 0.000 2.377 98 Y HA 0.691 5.241 4.550 -0.001 0.000 0.339 98 Y C 0.059 175.636 175.900 -0.537 0.000 1.011 98 Y CA -0.826 57.086 58.100 -0.313 0.000 1.093 98 Y CB 1.716 40.020 38.460 -0.260 0.000 1.201 98 Y HN 0.409 nan 8.280 nan 0.000 0.455 99 I N 3.853 124.163 120.570 -0.433 0.000 2.362 99 I HA 0.337 4.507 4.170 -0.001 0.000 0.289 99 I C -0.834 174.971 176.117 -0.520 0.000 0.994 99 I CA -0.543 60.465 61.300 -0.487 0.000 1.158 99 I CB 1.085 38.792 38.000 -0.487 0.000 1.315 99 I HN 0.688 nan 8.210 nan 0.000 0.451 100 H N 3.766 122.769 119.070 -0.111 0.000 2.524 100 H HA 0.861 5.416 4.556 -0.001 0.000 0.353 100 H C 0.311 175.566 175.328 -0.122 0.000 1.136 100 H CA -0.662 55.308 56.048 -0.131 0.000 1.193 100 H CB 2.200 32.001 29.762 0.065 0.000 1.558 100 H HN 0.787 nan 8.280 nan 0.000 0.515 101 G N 0.530 109.285 108.800 -0.074 0.000 2.435 101 G HA2 0.283 4.242 3.960 -0.001 0.000 0.228 101 G HA3 0.283 4.242 3.960 -0.001 0.000 0.228 101 G C -1.817 173.013 174.900 -0.117 0.000 1.198 101 G CA -0.724 44.287 45.100 -0.149 0.000 0.948 101 G HN 0.888 nan 8.290 nan 0.000 0.487 102 H N -1.043 117.977 119.070 -0.084 0.000 3.060 102 H HA 0.494 5.050 4.556 -0.001 0.000 0.330 102 H C -1.623 173.621 175.328 -0.139 0.000 1.305 102 H CA -0.767 55.252 56.048 -0.048 0.000 1.209 102 H CB 1.389 31.182 29.762 0.051 0.000 1.913 102 H HN 0.606 nan 8.280 nan 0.000 0.534 103 N N 1.912 120.674 118.700 0.104 0.000 2.426 103 N HA 0.373 5.112 4.740 -0.001 0.000 0.275 103 N C -1.157 174.454 175.510 0.168 0.000 1.019 103 N CA -0.420 52.682 53.050 0.087 0.000 0.941 103 N CB 0.776 39.417 38.487 0.257 0.000 1.123 103 N HN 0.572 nan 8.380 nan 0.000 0.486 104 I N 2.833 123.486 120.570 0.138 0.000 2.418 104 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 104 I C 0.280 176.467 176.117 0.115 0.000 1.008 104 I CA -0.846 60.523 61.300 0.115 0.000 1.104 104 I CB 1.605 39.660 38.000 0.091 0.000 1.264 104 I HN 0.487 nan 8.210 nan 0.000 0.438 105 K N 0.000 120.468 120.400 0.113 0.000 2.780 105 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 105 K CA 0.000 56.357 56.287 0.117 0.000 0.838 105 K CB 0.000 32.559 32.500 0.099 0.000 1.064 105 K HN 0.000 nan 8.250 nan 0.000 0.543