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 1fl7_1_B DATA FIRST_RESID 3 DATA SEQUENCE cELTNITIAI EKEEcRFcIS INTAWcAGYc YTRDLVYKDP ARPKIQKTcT DATA SEQUENCE FKELVYETVR VPGcAHHADS LYTYPVATQc HcGKcDSDST DcTVRGLGPS DATA SEQUENCE YcSFGEM 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.151 174.090 0.102 0.000 1.270 3 c CA 0.000 56.394 56.329 0.108 0.000 1.963 3 c CB 0.000 42.555 42.510 0.076 0.000 2.134 4 E N 0.813 121.075 120.200 0.104 0.000 3.976 4 E HA 0.271 4.621 4.350 0.000 0.000 0.377 4 E C -0.185 176.468 176.600 0.088 0.000 1.526 4 E CA -0.146 56.306 56.400 0.087 0.000 2.100 4 E CB 0.487 30.236 29.700 0.081 0.000 1.275 4 E HN 0.599 nan 8.360 nan 0.000 0.764 5 L N 0.612 121.880 121.223 0.075 0.000 2.518 5 L HA 0.336 4.676 4.340 0.000 0.000 0.262 5 L C -0.999 175.913 176.870 0.069 0.000 0.982 5 L CA -0.253 54.630 54.840 0.070 0.000 0.873 5 L CB 1.252 43.332 42.059 0.034 0.000 1.198 5 L HN 0.535 nan 8.230 nan 0.000 0.427 6 T N -0.302 114.309 114.554 0.095 0.000 2.950 6 T HA 0.502 4.852 4.350 0.000 0.000 0.288 6 T C -0.174 174.589 174.700 0.105 0.000 1.035 6 T CA -0.954 61.199 62.100 0.088 0.000 1.028 6 T CB 1.347 70.267 68.868 0.086 0.000 1.109 6 T HN 0.458 nan 8.240 nan 0.000 0.514 7 N N 1.377 120.127 118.700 0.084 0.000 2.458 7 N HA 0.411 5.151 4.740 0.000 0.000 0.270 7 N C -0.039 175.524 175.510 0.088 0.000 1.102 7 N CA -0.292 52.811 53.050 0.088 0.000 0.967 7 N CB 0.746 39.271 38.487 0.063 0.000 1.078 7 N HN 0.773 nan 8.380 nan 0.000 0.471 8 I N -1.759 118.875 120.570 0.106 0.000 3.522 8 I HA 0.594 4.764 4.170 0.000 0.000 0.292 8 I C -0.307 175.839 176.117 0.048 0.000 1.147 8 I CA -0.695 60.649 61.300 0.073 0.000 1.032 8 I CB 1.947 39.992 38.000 0.076 0.000 1.337 8 I HN 0.031 nan 8.210 nan 0.000 0.496 9 T N 3.387 117.949 114.554 0.014 0.000 3.009 9 T HA 0.490 4.840 4.350 0.000 0.000 0.346 9 T C -0.057 174.615 174.700 -0.047 0.000 1.092 9 T CA -0.430 61.662 62.100 -0.013 0.000 1.080 9 T CB 0.245 69.105 68.868 -0.012 0.000 1.037 9 T HN 0.551 nan 8.240 nan 0.000 0.487 10 I N 0.410 120.936 120.570 -0.073 0.000 3.211 10 I HA 0.857 5.027 4.170 0.000 0.000 0.297 10 I C 0.092 176.131 176.117 -0.129 0.000 1.095 10 I CA -0.942 60.289 61.300 -0.115 0.000 1.239 10 I CB 0.647 38.558 38.000 -0.149 0.000 1.455 10 I HN 0.504 nan 8.210 nan 0.000 0.630 11 A N 3.948 126.682 122.820 -0.144 0.000 2.375 11 A HA 0.763 5.083 4.320 0.000 0.000 0.295 11 A C -0.758 176.697 177.584 -0.216 0.000 1.066 11 A CA -0.550 51.384 52.037 -0.172 0.000 0.722 11 A CB 0.772 19.663 19.000 -0.183 0.000 1.206 11 A HN 0.653 nan 8.150 nan 0.000 0.435 12 I N 2.151 122.570 120.570 -0.252 0.000 2.412 12 I HA 0.482 4.653 4.170 0.000 0.000 0.296 12 I C 0.198 176.090 176.117 -0.376 0.000 0.987 12 I CA -0.346 60.722 61.300 -0.387 0.000 1.180 12 I CB 1.912 39.672 38.000 -0.399 0.000 1.340 12 I HN 0.881 nan 8.210 nan 0.000 0.455 13 E N 4.774 124.697 120.200 -0.461 0.000 2.343 13 E HA 0.509 4.859 4.350 0.000 0.000 0.270 13 E C -1.251 175.090 176.600 -0.431 0.000 0.895 13 E CA -1.208 54.943 56.400 -0.416 0.000 0.767 13 E CB 2.345 31.801 29.700 -0.407 0.000 1.248 13 E HN 0.309 nan 8.360 nan 0.000 0.440 14 K N 2.012 122.108 120.400 -0.506 0.000 2.414 14 K HA 0.178 4.498 4.320 0.000 0.000 0.251 14 K C 0.216 176.558 176.600 -0.430 0.000 1.037 14 K CA -0.140 55.862 56.287 -0.474 0.000 0.980 14 K CB 0.799 32.930 32.500 -0.615 0.000 1.280 14 K HN 0.656 nan 8.250 nan 0.000 0.451 15 E N 1.741 121.765 120.200 -0.293 0.000 2.108 15 E HA -0.302 4.048 4.350 0.000 0.000 0.203 15 E C 0.623 177.081 176.600 -0.237 0.000 1.022 15 E CA 2.147 58.416 56.400 -0.219 0.000 0.823 15 E CB 0.209 29.822 29.700 -0.146 0.000 0.744 15 E HN 0.626 nan 8.360 nan 0.000 0.456 16 E N -0.382 119.627 120.200 -0.319 0.000 2.150 16 E HA -0.121 4.230 4.350 0.000 0.000 0.193 16 E C 1.529 177.920 176.600 -0.349 0.000 0.985 16 E CA 0.888 57.035 56.400 -0.422 0.000 0.814 16 E CB -0.077 29.076 29.700 -0.912 0.000 0.752 16 E HN 0.241 nan 8.360 nan 0.000 0.466 17 c N 0.549 118.917 118.600 -0.387 0.000 2.693 17 c HA 0.288 4.858 4.570 0.000 0.000 0.286 17 c C 0.357 174.348 174.090 -0.164 0.000 1.277 17 c CA -0.537 55.627 56.329 -0.275 0.000 1.705 17 c CB -0.907 41.345 42.510 -0.430 0.000 1.879 17 c HN 0.362 nan 8.230 nan 0.000 0.607 18 R N -0.343 120.068 120.500 -0.149 0.000 3.946 18 R HA -0.231 4.109 4.340 0.000 0.000 0.329 18 R C -0.301 176.114 176.300 0.191 0.000 1.209 18 R CA 1.423 57.542 56.100 0.031 0.000 0.909 18 R CB -2.653 27.705 30.300 0.098 0.000 1.355 18 R HN 0.719 nan 8.270 nan 0.000 0.539 19 F N -2.621 117.358 119.950 0.048 0.000 2.675 19 F HA 0.782 5.310 4.527 0.000 0.000 0.324 19 F C -0.372 175.350 175.800 -0.130 0.000 1.106 19 F CA -1.571 56.463 58.000 0.056 0.000 0.970 19 F CB 1.340 40.368 39.000 0.046 0.000 1.385 19 F HN -0.140 nan 8.300 nan 0.000 0.489 20 c N 1.516 120.251 118.600 0.225 0.000 2.898 20 c HA 0.804 5.374 4.570 0.000 0.000 0.304 20 c C -0.200 173.955 174.090 0.108 0.000 1.237 20 c CA -0.970 55.348 56.329 -0.018 0.000 1.529 20 c CB 1.439 43.752 42.510 -0.328 0.000 2.021 20 c HN 0.920 nan 8.230 nan 0.000 0.474 21 I N -0.347 120.238 120.570 0.024 0.000 2.648 21 I HA 0.775 4.945 4.170 0.000 0.000 0.304 21 I C -0.311 175.768 176.117 -0.064 0.000 1.009 21 I CA 0.027 61.330 61.300 0.006 0.000 1.114 21 I CB 1.834 39.849 38.000 0.025 0.000 1.293 21 I HN 0.471 nan 8.210 nan 0.000 0.449 22 S N 5.670 121.337 115.700 -0.054 0.000 2.566 22 S HA 0.583 5.053 4.470 0.000 0.000 0.324 22 S C -0.258 174.302 174.600 -0.067 0.000 1.081 22 S CA -0.502 57.657 58.200 -0.069 0.000 1.105 22 S CB 0.639 63.811 63.200 -0.047 0.000 0.981 22 S HN 0.416 nan 8.310 nan 0.000 0.464 23 I N 3.117 123.623 120.570 -0.107 0.000 2.488 23 I HA 0.311 4.482 4.170 0.000 0.000 0.299 23 I C 0.404 176.479 176.117 -0.070 0.000 0.984 23 I CA -0.602 60.632 61.300 -0.110 0.000 1.250 23 I CB 1.070 38.915 38.000 -0.258 0.000 1.389 23 I HN 0.480 nan 8.210 nan 0.000 0.488 24 N N 4.087 122.776 118.700 -0.018 0.000 2.955 24 N HA 0.162 4.902 4.740 0.000 0.000 0.242 24 N C -0.585 174.960 175.510 0.059 0.000 1.123 24 N CA 0.021 53.081 53.050 0.017 0.000 0.949 24 N CB 0.763 39.264 38.487 0.023 0.000 1.214 24 N HN 0.564 nan 8.380 nan 0.000 0.504 25 T N 0.411 115.016 114.554 0.084 0.000 2.881 25 T HA 0.671 5.021 4.350 0.000 0.000 0.278 25 T C -0.490 174.333 174.700 0.204 0.000 0.982 25 T CA -0.463 61.748 62.100 0.185 0.000 0.989 25 T CB 0.962 70.011 68.868 0.303 0.000 1.058 25 T HN 0.410 nan 8.240 nan 0.000 0.529 26 A N 1.328 124.259 122.820 0.186 0.000 2.330 26 A HA 0.718 5.038 4.320 0.000 0.000 0.327 26 A C -1.382 176.249 177.584 0.079 0.000 1.155 26 A CA -0.665 51.448 52.037 0.128 0.000 0.803 26 A CB 0.478 19.494 19.000 0.027 0.000 1.208 26 A HN 0.852 nan 8.150 nan 0.000 0.477 27 W N 0.316 121.636 121.300 0.033 0.000 3.305 27 W HA 0.548 5.208 4.660 0.000 0.000 0.398 27 W C -0.726 175.825 176.519 0.053 0.000 1.077 27 W CA -0.248 57.120 57.345 0.039 0.000 1.137 27 W CB 1.009 30.487 29.460 0.029 0.000 1.501 27 W HN 0.743 nan 8.180 nan 0.000 0.612 28 c N 2.294 121.171 118.600 0.461 0.000 2.366 28 c HA 0.985 5.555 4.570 0.000 0.000 0.345 28 c C 0.137 174.354 174.090 0.211 0.000 1.209 28 c CA -0.179 56.320 56.329 0.284 0.000 2.050 28 c CB 0.071 42.766 42.510 0.307 0.000 2.359 28 c HN 0.589 nan 8.230 nan 0.000 0.527 29 A N 1.593 124.495 122.820 0.136 0.000 2.569 29 A HA 0.893 5.213 4.320 0.000 0.000 0.292 29 A C -0.428 177.198 177.584 0.069 0.000 1.032 29 A CA 0.313 52.397 52.037 0.079 0.000 0.669 29 A CB 0.549 19.593 19.000 0.072 0.000 1.290 29 A HN 2.396 nan 8.150 nan 0.000 0.422 30 G N -0.813 107.994 108.800 0.012 0.000 2.302 30 G HA2 0.500 4.460 3.960 0.000 0.000 0.264 30 G HA3 0.500 4.460 3.960 0.000 0.000 0.264 30 G C -1.710 173.151 174.900 -0.064 0.000 1.335 30 G CA -0.275 44.876 45.100 0.086 0.000 0.982 30 G HN 1.419 nan 8.290 nan 0.000 0.473 31 Y N -0.819 119.501 120.300 0.034 0.000 2.528 31 Y HA 0.769 5.319 4.550 0.000 0.000 0.335 31 Y C 0.734 176.655 175.900 0.036 0.000 1.093 31 Y CA -0.825 57.293 58.100 0.031 0.000 1.134 31 Y CB 2.162 40.642 38.460 0.035 0.000 1.253 31 Y HN 0.737 nan 8.280 nan 0.000 0.478 32 c N 0.662 119.367 118.600 0.174 0.000 3.086 32 c HA 0.351 4.921 4.570 0.000 0.000 0.311 32 c C -1.199 172.982 174.090 0.152 0.000 1.260 32 c CA -1.406 55.002 56.329 0.133 0.000 1.426 32 c CB 1.324 43.865 42.510 0.051 0.000 1.826 32 c HN 0.779 nan 8.230 nan 0.000 0.474 33 Y N 2.029 122.355 120.300 0.043 0.000 2.308 33 Y HA 0.617 5.167 4.550 0.000 0.000 0.329 33 Y C 0.610 176.522 175.900 0.021 0.000 1.111 33 Y CA 0.581 58.703 58.100 0.036 0.000 1.179 33 Y CB 1.023 39.501 38.460 0.029 0.000 1.201 33 Y HN 0.863 nan 8.280 nan 0.000 0.483 34 T N 4.004 118.272 114.554 -0.476 0.000 2.868 34 T HA 0.699 5.049 4.350 0.000 0.000 0.306 34 T C -1.329 173.124 174.700 -0.412 0.000 1.224 34 T CA -1.383 60.555 62.100 -0.269 0.000 1.012 34 T CB 1.899 70.690 68.868 -0.129 0.000 1.221 34 T HN 0.774 nan 8.240 nan 0.000 0.499 35 R N 0.294 120.697 120.500 -0.161 0.000 2.686 35 R HA 0.716 5.056 4.340 0.000 0.000 0.283 35 R C -1.744 174.528 176.300 -0.046 0.000 0.978 35 R CA -0.876 55.164 56.100 -0.100 0.000 0.897 35 R CB 1.430 31.744 30.300 0.024 0.000 1.192 35 R HN 0.537 nan 8.270 nan 0.000 0.457 36 D N 3.401 123.777 120.400 -0.040 0.000 2.428 36 D HA 0.184 4.824 4.640 0.000 0.000 0.221 36 D C -0.095 176.207 176.300 0.002 0.000 1.123 36 D CA -0.524 53.463 54.000 -0.022 0.000 0.869 36 D CB 0.736 41.520 40.800 -0.027 0.000 1.032 36 D HN 0.491 nan 8.370 nan 0.000 0.506 37 L N 3.967 125.198 121.223 0.014 0.000 2.628 37 L HA -0.056 4.284 4.340 0.000 0.000 0.274 37 L C 1.634 178.528 176.870 0.039 0.000 1.209 37 L CA -0.353 54.510 54.840 0.037 0.000 0.930 37 L CB 0.733 42.818 42.059 0.043 0.000 1.183 37 L HN 0.327 nan 8.230 nan 0.000 0.492 38 V N 3.902 123.855 119.914 0.065 0.000 2.667 38 V HA -0.205 3.915 4.120 0.000 0.000 0.252 38 V C 0.236 176.399 176.094 0.114 0.000 1.065 38 V CA 1.150 63.493 62.300 0.072 0.000 1.083 38 V CB -0.531 31.339 31.823 0.077 0.000 0.692 38 V HN 0.598 nan 8.190 nan 0.000 0.468 39 Y N 1.490 121.793 120.300 0.005 0.000 2.345 39 Y HA 0.460 5.011 4.550 0.000 0.000 0.331 39 Y C 0.117 176.020 175.900 0.004 0.000 0.959 39 Y CA -1.313 56.790 58.100 0.004 0.000 1.204 39 Y CB 0.728 39.191 38.460 0.006 0.000 1.135 39 Y HN 0.023 nan 8.280 nan 0.000 0.477 40 K N 5.253 125.421 120.400 -0.387 0.000 2.299 40 K HA 0.144 4.464 4.320 0.000 0.000 0.268 40 K C -1.058 175.315 176.600 -0.378 0.000 1.075 40 K CA -0.711 55.417 56.287 -0.264 0.000 0.936 40 K CB 0.678 33.083 32.500 -0.159 0.000 1.228 40 K HN 0.660 nan 8.250 nan 0.000 0.454 41 D N 3.801 124.071 120.400 -0.216 0.000 2.383 41 D HA 0.057 4.698 4.640 0.000 0.000 0.252 41 D C -1.537 174.714 176.300 -0.082 0.000 1.166 41 D CA -1.721 52.208 54.000 -0.117 0.000 0.879 41 D CB 1.236 42.073 40.800 0.062 0.000 1.164 41 D HN 0.170 nan 8.370 nan 0.000 0.462 42 P HA -0.074 nan 4.420 nan 0.000 0.218 42 P C -0.133 177.152 177.300 -0.025 0.000 1.146 42 P CA 1.028 64.097 63.100 -0.051 0.000 0.813 42 P CB 0.048 31.724 31.700 -0.040 0.000 0.778 43 A N 0.762 123.576 122.820 -0.010 0.000 2.899 43 A HA 0.051 4.371 4.320 0.000 0.000 0.287 43 A C 0.535 178.120 177.584 0.001 0.000 1.715 43 A CA -0.136 51.902 52.037 0.002 0.000 1.393 43 A CB -1.032 17.977 19.000 0.015 0.000 1.070 43 A HN 0.087 nan 8.150 nan 0.000 0.587 44 R N 1.470 121.967 120.500 -0.005 0.000 2.802 44 R HA 0.106 4.446 4.340 0.000 0.000 0.264 44 R C -1.457 174.845 176.300 0.003 0.000 0.996 44 R CA 0.293 56.390 56.100 -0.004 0.000 1.123 44 R CB 0.165 30.461 30.300 -0.007 0.000 0.996 44 R HN 0.675 nan 8.270 nan 0.000 0.444 45 P HA 0.232 nan 4.420 nan 0.000 0.422 45 P C -1.449 175.855 177.300 0.007 0.000 0.810 45 P CA -0.039 63.061 63.100 0.001 0.000 1.956 45 P CB 0.869 32.568 31.700 -0.001 0.000 1.159 46 K N -0.090 120.314 120.400 0.007 0.000 0.952 46 K HA 0.067 4.387 4.320 0.000 0.000 1.053 46 K C 0.326 176.929 176.600 0.005 0.000 0.527 46 K CA 0.319 56.613 56.287 0.011 0.000 0.760 46 K CB -2.191 30.319 32.500 0.017 0.000 3.517 46 K HN 0.138 nan 8.250 nan 0.000 0.113 47 I N 1.878 122.450 120.570 0.002 0.000 2.462 47 I HA -0.311 3.859 4.170 0.000 0.000 0.259 47 I C 0.409 176.521 176.117 -0.008 0.000 1.156 47 I CA 1.081 62.379 61.300 -0.004 0.000 1.417 47 I CB -0.313 37.684 38.000 -0.005 0.000 1.088 47 I HN 0.691 nan 8.210 nan 0.000 0.442 48 Q N 1.081 120.880 119.800 -0.002 0.000 3.209 48 Q HA -0.108 4.232 4.340 0.000 0.000 0.030 48 Q C -0.252 175.740 176.000 -0.014 0.000 1.696 48 Q CA 0.805 56.605 55.803 -0.004 0.000 0.251 48 Q CB -0.099 28.631 28.738 -0.015 0.000 0.583 48 Q HN 0.517 nan 8.270 nan 0.000 0.322 49 K N 0.798 121.192 120.400 -0.009 0.000 2.102 49 K HA 0.689 5.009 4.320 0.000 0.000 0.244 49 K C 0.433 177.002 176.600 -0.052 0.000 1.021 49 K CA -0.337 55.928 56.287 -0.037 0.000 0.913 49 K CB 0.969 33.456 32.500 -0.021 0.000 1.062 49 K HN 0.608 nan 8.250 nan 0.000 0.485 50 T N -0.575 113.923 114.554 -0.094 0.000 2.886 50 T HA 0.081 4.431 4.350 0.000 0.000 0.330 50 T C -1.413 173.220 174.700 -0.113 0.000 1.488 50 T CA -0.650 61.402 62.100 -0.081 0.000 1.054 50 T CB 0.831 69.661 68.868 -0.064 0.000 1.348 50 T HN 0.735 nan 8.240 nan 0.000 0.489 51 c N 3.516 122.077 118.600 -0.064 0.000 2.648 51 c HA 0.724 5.294 4.570 0.000 0.000 0.415 51 c C 0.936 175.031 174.090 0.008 0.000 1.366 51 c CA 1.040 57.350 56.329 -0.032 0.000 1.756 51 c CB -1.175 41.337 42.510 0.002 0.000 2.549 51 c HN 1.013 nan 8.230 nan 0.000 0.597 52 T N 3.750 118.328 114.554 0.040 0.000 2.663 52 T HA 0.492 4.843 4.350 0.000 0.000 0.297 52 T C -1.303 173.573 174.700 0.292 0.000 1.505 52 T CA -0.378 61.820 62.100 0.164 0.000 1.024 52 T CB 0.003 68.899 68.868 0.047 0.000 1.865 52 T HN 0.858 nan 8.240 nan 0.000 0.453 53 F N 1.421 121.517 119.950 0.243 0.000 2.425 53 F HA 0.823 5.350 4.527 0.001 0.000 0.331 53 F C 0.869 176.782 175.800 0.189 0.000 1.085 53 F CA -0.787 57.313 58.000 0.167 0.000 1.028 53 F CB 1.446 40.484 39.000 0.064 0.000 1.177 53 F HN 0.647 nan 8.300 nan 0.000 0.487 54 K N -0.009 120.492 120.400 0.170 0.000 2.329 54 K HA 0.234 4.554 4.320 0.000 0.000 0.198 54 K C -0.462 176.188 176.600 0.083 0.000 1.085 54 K CA 0.366 56.583 56.287 -0.117 0.000 0.961 54 K CB 0.401 32.720 32.500 -0.303 0.000 0.971 54 K HN 0.673 nan 8.250 nan 0.000 0.502 55 E N 1.209 121.521 120.200 0.187 0.000 2.290 55 E HA 0.236 4.586 4.350 0.000 0.000 0.274 55 E C -1.388 175.227 176.600 0.025 0.000 0.889 55 E CA -0.566 55.915 56.400 0.134 0.000 0.760 55 E CB 2.117 31.827 29.700 0.017 0.000 1.206 55 E HN 0.307 nan 8.360 nan 0.000 0.419 56 L N 0.655 121.849 121.223 -0.047 0.000 2.415 56 L HA 0.652 4.992 4.340 0.000 0.000 0.268 56 L C -0.311 176.473 176.870 -0.144 0.000 0.984 56 L CA -1.102 53.563 54.840 -0.291 0.000 0.853 56 L CB 1.386 43.060 42.059 -0.641 0.000 1.215 56 L HN 0.249 nan 8.230 nan 0.000 0.419 57 V N 0.754 120.573 119.914 -0.158 0.000 2.567 57 V HA 0.508 4.629 4.120 0.000 0.000 0.289 57 V C -0.476 175.555 176.094 -0.105 0.000 1.049 57 V CA -0.217 62.053 62.300 -0.050 0.000 0.969 57 V CB 1.049 32.830 31.823 -0.070 0.000 0.995 57 V HN 0.665 nan 8.190 nan 0.000 0.471 58 Y N 2.363 122.559 120.300 -0.173 0.000 2.326 58 Y HA 0.669 5.220 4.550 0.000 0.000 0.324 58 Y C 0.771 176.493 175.900 -0.296 0.000 1.291 58 Y CA -0.445 57.519 58.100 -0.227 0.000 1.348 58 Y CB 1.182 39.532 38.460 -0.183 0.000 1.294 58 Y HN 0.809 nan 8.280 nan 0.000 0.525 59 E N -0.788 119.190 120.200 -0.370 0.000 2.459 59 E HA 0.558 4.909 4.350 0.000 0.000 0.275 59 E C -1.365 174.994 176.600 -0.400 0.000 0.987 59 E CA -1.015 55.113 56.400 -0.454 0.000 0.828 59 E CB 2.556 31.818 29.700 -0.729 0.000 1.428 59 E HN 0.561 nan 8.360 nan 0.000 0.457 60 T N -2.043 112.406 114.554 -0.175 0.000 2.894 60 T HA 0.677 5.027 4.350 0.000 0.000 0.309 60 T C -1.439 173.373 174.700 0.186 0.000 1.208 60 T CA -0.677 61.444 62.100 0.035 0.000 1.016 60 T CB 1.662 70.547 68.868 0.028 0.000 1.192 60 T HN 0.307 nan 8.240 nan 0.000 0.491 61 V N 1.199 121.282 119.914 0.281 0.000 3.181 61 V HA 0.729 4.849 4.120 0.000 0.000 0.308 61 V C -0.878 175.331 176.094 0.191 0.000 1.214 61 V CA -1.382 61.066 62.300 0.246 0.000 1.053 61 V CB 2.287 34.290 31.823 0.300 0.000 1.069 61 V HN 1.202 nan 8.190 nan 0.000 0.441 62 R N 2.102 122.685 120.500 0.138 0.000 2.234 62 R HA 0.599 4.939 4.340 0.000 0.000 0.324 62 R C -1.022 175.345 176.300 0.112 0.000 1.054 62 R CA -0.135 56.033 56.100 0.113 0.000 0.912 62 R CB 1.134 31.485 30.300 0.084 0.000 1.030 62 R HN 0.755 nan 8.270 nan 0.000 0.455 63 V N 3.527 123.511 119.914 0.117 0.000 2.326 63 V HA 0.464 4.584 4.120 0.000 0.000 0.281 63 V C -2.434 173.751 176.094 0.152 0.000 1.015 63 V CA -2.900 59.470 62.300 0.117 0.000 0.823 63 V CB 0.981 32.840 31.823 0.060 0.000 1.009 63 V HN 0.718 nan 8.190 nan 0.000 0.436 64 P HA 0.126 nan 4.420 nan 0.000 0.269 64 P C 0.736 178.228 177.300 0.321 0.000 1.185 64 P CA 1.245 64.476 63.100 0.218 0.000 0.769 64 P CB 0.532 32.312 31.700 0.134 0.000 0.809 65 G N 0.144 109.080 108.800 0.226 0.000 2.940 65 G HA2 0.650 4.611 3.960 0.000 0.000 0.164 65 G HA3 0.650 4.611 3.960 0.000 0.000 0.164 65 G C -0.419 174.633 174.900 0.254 0.000 1.326 65 G CA 0.018 45.242 45.100 0.206 0.000 1.020 65 G HN 0.796 nan 8.290 nan 0.000 0.586 66 c N -4.742 113.971 118.600 0.189 0.000 3.293 66 c HA 0.729 5.299 4.570 0.000 0.000 0.352 66 c C 1.960 176.081 174.090 0.052 0.000 1.607 66 c CA 0.304 56.724 56.329 0.151 0.000 1.129 66 c CB 0.871 43.519 42.510 0.231 0.000 1.854 66 c HN 1.982 nan 8.230 nan 0.000 0.414 67 A N 0.882 123.675 122.820 -0.046 0.000 1.861 67 A HA -0.277 4.043 4.320 0.000 0.000 0.248 67 A C 1.392 178.634 177.584 -0.570 0.000 2.075 67 A CA 2.879 54.702 52.037 -0.357 0.000 0.818 67 A CB -1.708 17.052 19.000 -0.400 0.000 0.844 67 A HN 1.142 nan 8.150 nan 0.000 0.498 68 H N -1.462 117.628 119.070 0.033 0.000 2.510 68 H HA 0.384 4.941 4.556 0.000 0.000 0.266 68 H C -0.937 174.063 175.328 -0.547 0.000 1.146 68 H CA -0.020 55.892 56.048 -0.227 0.000 0.993 68 H CB -0.053 29.530 29.762 -0.297 0.000 1.727 68 H HN 0.768 nan 8.280 nan 0.000 0.590 69 H N -0.042 119.071 119.070 0.071 0.000 2.865 69 H HA 0.526 5.083 4.556 0.000 0.000 0.362 69 H C -0.476 174.879 175.328 0.045 0.000 1.114 69 H CA -0.619 55.463 56.048 0.057 0.000 1.208 69 H CB 1.460 31.246 29.762 0.041 0.000 1.727 69 H HN 0.297 nan 8.280 nan 0.000 0.534 70 A N 2.141 125.047 122.820 0.144 0.000 2.409 70 A HA 0.288 4.608 4.320 0.000 0.000 0.262 70 A C -0.234 177.414 177.584 0.106 0.000 1.113 70 A CA -0.754 51.343 52.037 0.100 0.000 0.790 70 A CB -0.179 18.864 19.000 0.071 0.000 1.046 70 A HN 0.789 nan 8.150 nan 0.000 0.496 71 D N 2.399 122.858 120.400 0.099 0.000 2.488 71 D HA 0.270 4.910 4.640 0.000 0.000 0.238 71 D C 0.573 176.925 176.300 0.086 0.000 1.138 71 D CA 0.543 54.604 54.000 0.101 0.000 0.873 71 D CB 0.468 41.329 40.800 0.102 0.000 1.183 71 D HN 0.466 nan 8.370 nan 0.000 0.458 72 S N 1.315 117.067 115.700 0.086 0.000 2.837 72 S HA 0.717 5.187 4.470 0.000 0.000 0.314 72 S C -0.129 174.536 174.600 0.107 0.000 1.098 72 S CA -1.114 57.139 58.200 0.088 0.000 0.903 72 S CB 0.764 64.015 63.200 0.084 0.000 1.310 72 S HN 0.436 nan 8.310 nan 0.000 0.581 73 L N 0.988 122.281 121.223 0.117 0.000 2.334 73 L HA 0.593 4.933 4.340 0.000 0.000 0.276 73 L C -1.469 175.530 176.870 0.214 0.000 1.014 73 L CA -0.768 54.157 54.840 0.142 0.000 0.815 73 L CB 1.488 43.605 42.059 0.097 0.000 1.268 73 L HN 0.760 nan 8.230 nan 0.000 0.428 74 Y N 1.542 121.900 120.300 0.095 0.000 2.406 74 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 74 Y C -0.202 175.808 175.900 0.184 0.000 0.975 74 Y CA -0.949 57.222 58.100 0.119 0.000 1.056 74 Y CB 1.982 40.506 38.460 0.107 0.000 1.210 74 Y HN 0.601 nan 8.280 nan 0.000 0.448 75 T N 3.785 118.123 114.554 -0.360 0.000 2.771 75 T HA 0.618 4.969 4.350 0.000 0.000 0.281 75 T C -1.213 173.299 174.700 -0.314 0.000 0.982 75 T CA -0.513 61.458 62.100 -0.214 0.000 0.978 75 T CB 0.590 69.403 68.868 -0.092 0.000 0.930 75 T HN 0.578 nan 8.240 nan 0.000 0.447 76 Y N 0.974 121.160 120.300 -0.190 0.000 2.477 76 Y HA 0.771 5.321 4.550 0.000 0.000 0.347 76 Y C -3.085 172.631 175.900 -0.306 0.000 0.981 76 Y CA -3.471 54.519 58.100 -0.184 0.000 1.033 76 Y CB 1.243 39.710 38.460 0.011 0.000 1.245 76 Y HN 0.419 nan 8.280 nan 0.000 0.455 77 P HA 0.185 nan 4.420 nan 0.000 0.271 77 P C -0.919 176.394 177.300 0.022 0.000 1.218 77 P CA -0.092 62.622 63.100 -0.643 0.000 0.780 77 P CB 2.147 33.586 31.700 -0.436 0.000 0.901 78 V N 1.673 121.411 119.914 -0.293 0.000 2.709 78 V HA 0.510 4.630 4.120 0.000 0.000 0.308 78 V C 0.284 175.874 176.094 -0.840 0.000 1.062 78 V CA -1.157 60.931 62.300 -0.352 0.000 0.901 78 V CB 1.757 33.462 31.823 -0.196 0.000 1.003 78 V HN 0.716 nan 8.190 nan 0.000 0.425 79 A N 2.756 124.729 122.820 -1.413 0.000 2.454 79 A HA 0.501 4.821 4.320 0.000 0.000 0.260 79 A C 1.102 178.400 177.584 -0.477 0.000 1.106 79 A CA 0.285 51.669 52.037 -1.087 0.000 0.780 79 A CB 0.203 18.558 19.000 -1.076 0.000 1.044 79 A HN 0.944 nan 8.150 nan 0.000 0.498 80 T N 1.387 115.756 114.554 -0.308 0.000 2.901 80 T HA 0.115 4.465 4.350 0.000 0.000 0.252 80 T C 0.784 175.423 174.700 -0.100 0.000 1.035 80 T CA 1.202 63.205 62.100 -0.163 0.000 1.142 80 T CB -0.013 68.790 68.868 -0.108 0.000 0.869 80 T HN 0.771 nan 8.240 nan 0.000 0.442 81 Q N -0.445 119.313 119.800 -0.070 0.000 2.353 81 Q HA 0.465 4.806 4.340 0.000 0.000 0.275 81 Q C -2.088 173.934 176.000 0.038 0.000 1.029 81 Q CA -0.704 55.087 55.803 -0.020 0.000 0.848 81 Q CB 1.788 30.512 28.738 -0.022 0.000 1.390 81 Q HN 0.306 nan 8.270 nan 0.000 0.401 82 c N 3.610 122.255 118.600 0.075 0.000 2.435 82 c HA 0.823 5.393 4.570 0.000 0.000 0.333 82 c C -0.461 173.758 174.090 0.216 0.000 1.202 82 c CA -0.391 56.035 56.329 0.160 0.000 1.830 82 c CB 0.761 43.350 42.510 0.132 0.000 2.326 82 c HN 0.949 nan 8.230 nan 0.000 0.507 83 H N -1.171 117.920 119.070 0.035 0.000 2.928 83 H HA 0.414 4.970 4.556 0.000 0.000 0.285 83 H C -1.488 173.856 175.328 0.028 0.000 1.438 83 H CA -1.216 54.847 56.048 0.026 0.000 1.176 83 H CB 0.593 30.359 29.762 0.007 0.000 1.864 83 H HN 0.520 nan 8.280 nan 0.000 0.567 84 c N 2.380 120.818 118.600 -0.270 0.000 2.572 84 c HA 0.556 5.126 4.570 0.000 0.000 0.428 84 c C 1.425 175.245 174.090 -0.451 0.000 1.269 84 c CA 0.319 56.467 56.329 -0.301 0.000 1.640 84 c CB -1.381 41.085 42.510 -0.073 0.000 1.977 84 c HN 0.768 nan 8.230 nan 0.000 0.571 85 G N 1.259 109.431 108.800 -1.047 0.000 2.666 85 G HA2 0.388 4.348 3.960 0.000 0.000 0.207 85 G HA3 0.388 4.348 3.960 0.000 0.000 0.207 85 G C -0.354 174.415 174.900 -0.217 0.000 1.481 85 G CA -0.434 44.382 45.100 -0.473 0.000 1.071 85 G HN 0.652 nan 8.290 nan 0.000 0.572 86 K N -0.844 119.500 120.400 -0.093 0.000 2.425 86 K HA 0.442 4.763 4.320 0.000 0.000 0.259 86 K C -0.025 176.535 176.600 -0.066 0.000 0.978 86 K CA -0.717 55.533 56.287 -0.063 0.000 0.883 86 K CB 0.844 33.328 32.500 -0.026 0.000 1.110 86 K HN 0.691 nan 8.250 nan 0.000 0.436 87 c N 1.789 120.349 118.600 -0.066 0.000 2.275 87 c HA -0.041 4.529 4.570 0.000 0.000 0.391 87 c C 0.518 174.584 174.090 -0.040 0.000 1.503 87 c CA -0.448 55.850 56.329 -0.051 0.000 1.502 87 c CB -0.675 41.831 42.510 -0.006 0.000 2.529 87 c HN 0.926 nan 8.230 nan 0.000 0.588 88 D N 3.597 123.958 120.400 -0.065 0.000 2.435 88 D HA 0.040 4.680 4.640 0.000 0.000 0.230 88 D C 1.337 177.664 176.300 0.045 0.000 1.215 88 D CA 0.728 54.716 54.000 -0.020 0.000 0.947 88 D CB 0.859 41.631 40.800 -0.046 0.000 1.048 88 D HN 0.886 nan 8.370 nan 0.000 0.512 89 S N 3.107 118.827 115.700 0.033 0.000 2.420 89 S HA -0.227 4.243 4.470 0.000 0.000 0.237 89 S C 0.821 175.456 174.600 0.058 0.000 1.023 89 S CA 1.033 59.258 58.200 0.042 0.000 0.991 89 S CB 0.002 63.218 63.200 0.025 0.000 0.792 89 S HN 0.424 nan 8.310 nan 0.000 0.488 90 D N 0.127 120.564 120.400 0.061 0.000 2.504 90 D HA 0.206 4.846 4.640 0.000 0.000 0.243 90 D C 1.090 177.454 176.300 0.106 0.000 1.203 90 D CA 0.646 54.687 54.000 0.069 0.000 0.847 90 D CB 0.191 41.025 40.800 0.057 0.000 0.973 90 D HN 0.464 nan 8.370 nan 0.000 0.490 91 S N -3.549 112.232 115.700 0.135 0.000 1.984 91 S HA -0.016 4.454 4.470 0.000 0.000 0.220 91 S C 0.380 175.107 174.600 0.212 0.000 0.849 91 S CA -0.455 57.861 58.200 0.193 0.000 1.653 91 S CB 0.210 63.592 63.200 0.304 0.000 1.163 91 S HN -0.003 nan 8.310 nan 0.000 0.522 92 T N 2.696 117.361 114.554 0.185 0.000 2.863 92 T HA 0.617 4.967 4.350 0.000 0.000 0.285 92 T C -1.704 173.049 174.700 0.089 0.000 1.009 92 T CA -0.326 61.875 62.100 0.168 0.000 0.989 92 T CB 1.730 70.727 68.868 0.215 0.000 1.004 92 T HN 0.249 nan 8.240 nan 0.000 0.455 93 D N 1.838 122.274 120.400 0.060 0.000 2.456 93 D HA 0.231 4.871 4.640 0.000 0.000 0.219 93 D C -0.384 175.926 176.300 0.017 0.000 1.126 93 D CA -0.577 53.439 54.000 0.027 0.000 0.890 93 D CB -0.248 40.556 40.800 0.008 0.000 1.025 93 D HN 0.486 nan 8.370 nan 0.000 0.511 94 c N 4.271 122.881 118.600 0.018 0.000 2.416 94 c HA 0.604 5.174 4.570 0.000 0.000 0.355 94 c C 1.009 175.095 174.090 -0.008 0.000 1.211 94 c CA -0.697 55.636 56.329 0.007 0.000 1.699 94 c CB -1.235 41.279 42.510 0.007 0.000 2.310 94 c HN 0.708 nan 8.230 nan 0.000 0.539 95 T N -0.301 114.243 114.554 -0.017 0.000 2.807 95 T HA 0.572 4.922 4.350 0.000 0.000 0.277 95 T C 0.674 175.356 174.700 -0.031 0.000 1.006 95 T CA -0.556 61.528 62.100 -0.027 0.000 1.006 95 T CB 1.094 69.941 68.868 -0.036 0.000 1.274 95 T HN 0.169 nan 8.240 nan 0.000 0.569 96 V N -0.530 119.363 119.914 -0.035 0.000 2.672 96 V HA 0.403 4.523 4.120 0.000 0.000 0.242 96 V C 0.955 177.023 176.094 -0.042 0.000 1.059 96 V CA 0.628 62.906 62.300 -0.037 0.000 1.081 96 V CB -0.529 31.274 31.823 -0.034 0.000 0.752 96 V HN 0.895 nan 8.190 nan 0.000 0.472 97 R N 0.189 120.661 120.500 -0.046 0.000 2.533 97 R HA 0.613 4.953 4.340 0.000 0.000 0.288 97 R C -0.399 175.863 176.300 -0.064 0.000 1.039 97 R CA 0.220 56.288 56.100 -0.052 0.000 0.909 97 R CB 1.520 31.791 30.300 -0.049 0.000 1.195 97 R HN 0.285 nan 8.270 nan 0.000 0.438 98 G N 1.926 110.681 108.800 -0.074 0.000 2.820 98 G HA2 0.321 4.281 3.960 0.000 0.000 0.291 98 G HA3 0.321 4.281 3.960 0.000 0.000 0.291 98 G C 0.301 175.126 174.900 -0.124 0.000 1.323 98 G CA -0.804 44.239 45.100 -0.095 0.000 1.055 98 G HN 0.525 nan 8.290 nan 0.000 0.520 99 L N 0.347 121.463 121.223 -0.177 0.000 2.191 99 L HA 0.208 4.549 4.340 0.000 0.000 0.212 99 L C 1.464 178.264 176.870 -0.117 0.000 1.103 99 L CA 1.398 56.075 54.840 -0.271 0.000 0.769 99 L CB -0.695 41.065 42.059 -0.499 0.000 0.908 99 L HN 0.959 nan 8.230 nan 0.000 0.438 100 G N -1.355 107.402 108.800 -0.072 0.000 2.770 100 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 100 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 100 G C -1.928 172.959 174.900 -0.021 0.000 1.180 100 G CA -0.391 44.691 45.100 -0.032 0.000 0.767 100 G HN -0.051 nan 8.290 nan 0.000 0.646 101 P HA -0.159 nan 4.420 nan 0.000 0.217 101 P C 1.411 178.675 177.300 -0.061 0.000 1.151 101 P CA 2.111 65.155 63.100 -0.094 0.000 0.849 101 P CB -0.040 31.593 31.700 -0.111 0.000 0.787 102 S N -2.837 112.847 115.700 -0.027 0.000 2.583 102 S HA 0.078 4.548 4.470 0.000 0.000 0.239 102 S C 0.267 174.850 174.600 -0.029 0.000 0.966 102 S CA -0.905 57.271 58.200 -0.040 0.000 0.973 102 S CB -1.246 61.935 63.200 -0.032 0.000 0.794 102 S HN 0.065 nan 8.310 nan 0.000 0.463 103 Y N 1.873 122.110 120.300 -0.106 0.000 2.465 103 Y HA 0.400 4.950 4.550 0.000 0.000 0.331 103 Y C -0.061 175.734 175.900 -0.174 0.000 1.102 103 Y CA -1.266 56.770 58.100 -0.106 0.000 1.358 103 Y CB 0.283 38.693 38.460 -0.085 0.000 1.213 103 Y HN 0.392 nan 8.280 nan 0.000 0.525 104 c N 7.287 125.323 118.600 -0.941 0.000 2.293 104 c HA 0.498 5.068 4.570 0.000 0.000 0.323 104 c C 0.126 173.480 174.090 -1.227 0.000 1.240 104 c CA -0.179 55.531 56.329 -1.031 0.000 1.497 104 c CB -1.069 40.777 42.510 -1.107 0.000 2.171 104 c HN 0.940 nan 8.230 nan 0.000 0.465 105 S N 5.332 120.509 115.700 -0.872 0.000 2.979 105 S HA 0.270 4.741 4.470 0.000 0.000 0.210 105 S C 0.918 175.393 174.600 -0.208 0.000 1.364 105 S CA -0.477 57.481 58.200 -0.402 0.000 1.208 105 S CB -0.766 62.403 63.200 -0.052 0.000 1.167 105 S HN 0.748 nan 8.310 nan 0.000 0.519 106 F N 2.108 121.939 119.950 -0.198 0.000 2.076 106 F HA -0.194 4.333 4.527 0.000 0.000 0.285 106 F C 1.770 177.501 175.800 -0.116 0.000 1.083 106 F CA 1.823 59.740 58.000 -0.138 0.000 1.294 106 F CB -1.197 37.746 39.000 -0.094 0.000 0.947 106 F HN 0.627 nan 8.300 nan 0.000 0.501 107 G N -0.625 108.251 108.800 0.126 0.000 2.502 107 G HA2 0.476 4.437 3.960 0.000 0.000 0.311 107 G HA3 0.476 4.437 3.960 0.000 0.000 0.311 107 G C -1.150 173.770 174.900 0.033 0.000 1.270 107 G CA -0.522 44.606 45.100 0.047 0.000 0.948 107 G HN 0.055 nan 8.290 nan 0.000 0.487 108 E N 2.376 122.579 120.200 0.004 0.000 2.459 108 E HA 0.308 4.658 4.350 0.000 0.000 0.264 108 E C 0.747 177.364 176.600 0.029 0.000 1.055 108 E CA 0.207 56.616 56.400 0.015 0.000 0.957 108 E CB 0.248 29.946 29.700 -0.004 0.000 0.952 108 E HN 0.575 nan 8.360 nan 0.000 0.448 109 M N 0.000 119.622 119.600 0.037 0.000 2.572 109 M HA 0.000 4.480 4.480 0.000 0.000 0.227 109 M CA 0.000 55.321 55.300 0.034 0.000 0.988 109 M CB 0.000 32.614 32.600 0.022 0.000 1.302 109 M HN 0.000 nan 8.290 nan 0.000 0.411