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 1a7x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 1 G C 0.000 174.472 174.900 -0.714 0.000 0.946 1 G CA 0.000 44.396 45.100 -1.174 0.000 0.502 2 V N 0.391 120.054 119.914 -0.420 0.000 2.638 2 V HA 0.522 nan 4.120 nan 0.000 0.306 2 V C -1.436 174.600 176.094 -0.097 0.000 1.052 2 V CA -1.053 61.153 62.300 -0.156 0.000 0.885 2 V CB 2.558 34.361 31.823 -0.033 0.000 0.999 2 V HN 0.099 8.052 8.190 -0.395 0.000 0.424 3 Q N 7.012 126.780 119.800 -0.054 0.000 2.307 3 Q HA 0.353 nan 4.340 nan 0.000 0.262 3 Q C -1.799 174.203 176.000 0.003 0.000 0.961 3 Q CA -1.437 54.350 55.803 -0.027 0.000 0.882 3 Q CB 2.696 31.419 28.738 -0.027 0.000 1.264 3 Q HN 0.301 8.546 8.270 -0.042 0.000 0.446 4 V N 7.410 127.336 119.914 0.019 0.000 2.357 4 V HA 0.374 nan 4.120 nan 0.000 0.284 4 V C -0.969 175.150 176.094 0.042 0.000 1.018 4 V CA -0.771 61.554 62.300 0.042 0.000 0.841 4 V CB 0.294 32.155 31.823 0.063 0.000 0.991 4 V HN 0.460 8.659 8.190 0.015 0.000 0.437 5 E N 7.901 128.126 120.200 0.043 0.000 2.165 5 E HA 0.361 nan 4.350 nan 0.000 0.266 5 E C -0.628 176.001 176.600 0.047 0.000 0.889 5 E CA -1.782 54.642 56.400 0.039 0.000 0.756 5 E CB 3.054 32.773 29.700 0.030 0.000 1.131 5 E HN 0.670 9.057 8.360 0.046 0.000 0.411 6 T N 6.578 121.161 114.554 0.048 0.000 2.853 6 T HA -0.013 nan 4.350 nan 0.000 0.298 6 T C -0.383 174.343 174.700 0.043 0.000 0.978 6 T CA 2.214 64.343 62.100 0.049 0.000 1.152 6 T CB -0.119 68.777 68.868 0.048 0.000 0.914 6 T HN 0.738 9.005 8.240 0.046 0.000 0.539 7 I N 7.875 128.473 120.570 0.046 0.000 2.556 7 I HA 0.001 nan 4.170 nan 0.000 0.251 7 I C 0.172 176.310 176.117 0.036 0.000 1.105 7 I CA 1.429 62.754 61.300 0.040 0.000 1.436 7 I CB 1.213 39.241 38.000 0.047 0.000 1.139 7 I HN 0.805 8.943 8.210 0.054 0.105 0.438 8 S N -2.499 113.223 115.700 0.037 0.000 2.536 8 S HA 0.484 nan 4.470 nan 0.000 0.271 8 S C -2.577 172.040 174.600 0.028 0.000 1.134 8 S CA -2.717 55.501 58.200 0.030 0.000 0.897 8 S CB 1.324 64.541 63.200 0.028 0.000 1.094 8 S HN -0.382 7.955 8.310 0.044 0.000 0.473 9 P HA 0.166 nan 4.420 nan 0.000 0.274 9 P C -1.076 176.223 177.300 -0.001 0.000 1.231 9 P CA -0.513 62.596 63.100 0.016 0.000 0.790 9 P CB 0.599 32.309 31.700 0.018 0.000 0.951 10 G N 0.549 109.336 108.800 -0.022 0.000 2.543 10 G HA2 0.098 nan 3.960 nan 0.000 0.267 10 G HA3 0.098 nan 3.960 nan 0.000 0.267 10 G C -0.102 174.759 174.900 -0.065 0.000 1.406 10 G CA -0.733 44.332 45.100 -0.058 0.000 1.048 10 G HN -0.069 8.210 8.290 -0.018 0.000 0.548 11 D N -1.412 118.929 120.400 -0.099 0.000 2.363 11 D HA -0.106 nan 4.640 nan 0.000 0.220 11 D C 1.376 177.637 176.300 -0.066 0.000 0.994 11 D CA -0.625 53.331 54.000 -0.074 0.000 0.890 11 D CB -0.218 40.537 40.800 -0.076 0.000 0.906 11 D HN -0.326 7.966 8.370 -0.131 0.000 0.530 12 G N -0.778 107.958 108.800 -0.107 0.000 2.162 12 G HA2 -0.317 nan 3.960 nan 0.000 0.260 12 G HA3 -0.317 nan 3.960 nan 0.000 0.260 12 G C -0.008 174.947 174.900 0.091 0.000 0.976 12 G CA 0.932 46.036 45.100 0.006 0.000 0.655 12 G HN 0.084 8.215 8.290 -0.172 0.055 0.533 13 R N -5.636 114.830 120.500 -0.057 0.000 2.676 13 R HA 0.160 nan 4.340 nan 0.000 0.241 13 R C -0.470 175.859 176.300 0.047 0.000 0.964 13 R CA 0.341 56.516 56.100 0.125 0.000 1.054 13 R CB 1.614 31.972 30.300 0.096 0.000 1.603 13 R HN -0.138 8.267 8.270 -0.166 -0.234 0.577 14 T N 6.393 120.830 114.554 -0.196 0.000 2.891 14 T HA 0.311 nan 4.350 nan 0.000 0.315 14 T C -1.806 172.700 174.700 -0.324 0.000 1.054 14 T CA 0.370 62.382 62.100 -0.145 0.000 0.958 14 T CB -0.960 67.839 68.868 -0.116 0.000 1.008 14 T HN -0.249 8.327 8.240 -0.210 -0.462 0.521 15 F N 5.709 125.660 119.950 0.001 0.000 2.422 15 F HA 0.327 nan 4.527 nan 0.000 0.333 15 F C -2.050 173.746 175.800 -0.006 0.000 1.095 15 F CA -3.067 54.936 58.000 0.005 0.000 1.038 15 F CB 0.912 39.920 39.000 0.012 0.000 1.156 15 F HN -0.480 7.989 8.300 0.283 0.000 0.483 16 P HA -0.069 nan 4.420 nan 0.000 0.268 16 P C -1.814 175.532 177.300 0.076 0.000 1.205 16 P CA -0.098 63.038 63.100 0.059 0.000 0.771 16 P CB 0.458 32.173 31.700 0.025 0.000 0.858 17 K N 3.710 124.129 120.400 0.033 0.000 2.281 17 K HA 0.390 nan 4.320 nan 0.000 0.242 17 K C -0.770 175.835 176.600 0.008 0.000 0.971 17 K CA -1.956 54.348 56.287 0.029 0.000 0.834 17 K CB 3.031 35.545 32.500 0.023 0.000 1.181 17 K HN 0.156 8.711 8.250 0.004 -0.303 0.435 18 R N 0.877 121.385 120.500 0.014 0.000 2.538 18 R HA -0.406 nan 4.340 nan 0.000 0.282 18 R C 0.903 177.198 176.300 -0.008 0.000 1.009 18 R CA 2.234 58.338 56.100 0.007 0.000 1.063 18 R CB -0.407 29.899 30.300 0.010 0.000 0.945 18 R HN 0.368 8.649 8.270 0.018 0.000 0.414 19 G N 4.258 113.048 108.800 -0.016 0.000 2.195 19 G HA2 -0.461 nan 3.960 nan 0.000 0.246 19 G HA3 -0.461 nan 3.960 nan 0.000 0.246 19 G C -0.701 174.170 174.900 -0.048 0.000 0.984 19 G CA -0.363 44.721 45.100 -0.027 0.000 0.633 19 G HN 0.848 9.012 8.290 -0.012 0.119 0.525 20 Q N 0.742 120.505 119.800 -0.061 0.000 2.227 20 Q HA 0.172 nan 4.340 nan 0.000 0.245 20 Q C -0.743 175.165 176.000 -0.155 0.000 0.926 20 Q CA -1.125 54.622 55.803 -0.093 0.000 0.895 20 Q CB 1.977 30.665 28.738 -0.083 0.000 1.230 20 Q HN -0.233 7.945 8.270 -0.050 0.063 0.450 21 T N 3.045 117.488 114.554 -0.185 0.000 2.744 21 T HA 0.430 nan 4.350 nan 0.000 0.291 21 T C -0.506 173.983 174.700 -0.352 0.000 0.957 21 T CA 0.293 62.227 62.100 -0.277 0.000 1.002 21 T CB 0.313 69.053 68.868 -0.214 0.000 0.919 21 T HN 0.218 8.370 8.240 -0.147 0.000 0.468 22 C N 8.810 127.756 119.300 -0.590 0.000 2.369 22 C HA 0.667 nan 4.460 nan 0.000 0.358 22 C C -0.745 173.937 174.990 -0.514 0.000 1.274 22 C CA -0.450 58.218 59.018 -0.582 0.000 1.935 22 C CB -0.201 27.008 27.740 -0.885 0.000 2.431 22 C HN 0.776 8.518 8.230 -0.814 0.000 0.545 23 V N 5.942 125.678 119.914 -0.297 0.000 2.357 23 V HA 0.681 nan 4.120 nan 0.000 0.284 23 V C -1.467 174.554 176.094 -0.122 0.000 1.018 23 V CA -0.541 61.630 62.300 -0.216 0.000 0.841 23 V CB 0.722 32.449 31.823 -0.161 0.000 0.991 23 V HN 0.661 8.710 8.190 -0.235 0.000 0.437 24 V N 2.641 122.525 119.914 -0.050 0.000 3.040 24 V HA 0.902 nan 4.120 nan 0.000 0.312 24 V C -2.114 174.038 176.094 0.096 0.000 1.115 24 V CA -3.318 59.047 62.300 0.107 0.000 0.998 24 V CB 3.366 35.375 31.823 0.311 0.000 1.042 24 V HN 0.841 8.993 8.190 -0.063 0.000 0.433 25 H N 2.638 121.857 119.070 0.249 0.000 2.469 25 H HA 0.957 nan 4.556 nan 0.000 0.342 25 H C -1.633 173.880 175.328 0.309 0.000 1.115 25 H CA -1.856 54.312 56.048 0.201 0.000 1.204 25 H CB 3.466 33.287 29.762 0.099 0.000 1.492 25 H HN -0.150 8.304 8.280 0.289 0.000 0.499 26 Y N -0.691 119.835 120.300 0.377 0.000 2.670 26 Y HA 0.671 nan 4.550 nan 0.000 0.334 26 Y C -2.664 173.381 175.900 0.241 0.000 1.185 26 Y CA -2.318 55.992 58.100 0.349 0.000 1.053 26 Y CB 2.528 41.315 38.460 0.545 0.000 1.298 26 Y HN 0.552 8.842 8.280 0.017 0.000 0.459 27 T N 1.393 116.116 114.554 0.282 0.000 2.861 27 T HA 0.580 nan 4.350 nan 0.000 0.287 27 T C -1.519 173.294 174.700 0.188 0.000 1.003 27 T CA -0.709 61.436 62.100 0.074 0.000 0.977 27 T CB 2.724 71.587 68.868 -0.009 0.000 0.996 27 T HN 0.170 8.655 8.240 0.409 0.000 0.448 28 G N 2.932 111.638 108.800 -0.157 0.000 2.416 28 G HA2 0.913 nan 3.960 nan 0.000 0.324 28 G HA3 0.913 nan 3.960 nan 0.000 0.324 28 G C -2.905 171.462 174.900 -0.889 0.000 1.194 28 G CA -1.272 43.301 45.100 -0.878 0.000 0.922 28 G HN 0.840 8.958 8.290 -0.287 0.000 0.467 29 M N 3.245 122.556 119.600 -0.481 0.000 2.530 29 M HA 0.776 nan 4.480 nan 0.000 0.307 29 M C -1.246 175.114 176.300 0.100 0.000 1.161 29 M CA -1.563 53.668 55.300 -0.115 0.000 0.903 29 M CB 4.612 37.159 32.600 -0.088 0.000 1.711 29 M HN 0.970 8.929 8.290 -0.551 0.000 0.451 30 L N 1.246 122.574 121.223 0.175 0.000 2.453 30 L HA 0.133 nan 4.340 nan 0.000 0.261 30 L C 1.452 178.337 176.870 0.025 0.000 1.179 30 L CA 0.173 55.061 54.840 0.080 0.000 0.813 30 L CB 0.185 42.274 42.059 0.049 0.000 1.110 30 L HN 0.841 9.184 8.230 0.189 0.000 0.466 31 E N 2.731 122.936 120.200 0.008 0.000 2.401 31 E HA -0.398 nan 4.350 nan 0.000 0.199 31 E C 0.106 176.707 176.600 0.002 0.000 1.023 31 E CA 2.684 59.084 56.400 0.001 0.000 0.859 31 E CB -0.628 29.073 29.700 0.002 0.000 0.780 31 E HN 0.109 8.473 8.360 0.006 0.000 0.523 32 D N -2.971 117.433 120.400 0.005 0.000 2.336 32 D HA -0.118 nan 4.640 nan 0.000 0.229 32 D C 0.783 177.084 176.300 0.003 0.000 1.061 32 D CA -0.238 53.764 54.000 0.004 0.000 0.875 32 D CB -0.698 40.105 40.800 0.004 0.000 0.904 32 D HN -0.582 7.754 8.370 0.009 0.038 0.525 33 G N 0.068 108.870 108.800 0.003 0.000 2.234 33 G HA2 -0.465 nan 3.960 nan 0.000 0.235 33 G HA3 -0.465 nan 3.960 nan 0.000 0.235 33 G C -0.902 174.000 174.900 0.003 0.000 0.997 33 G CA -0.245 44.853 45.100 -0.002 0.000 0.623 33 G HN 0.109 8.215 8.290 0.004 0.186 0.514 34 K N 2.451 122.862 120.400 0.018 0.000 2.436 34 K HA -0.140 nan 4.320 nan 0.000 0.282 34 K C -0.352 176.277 176.600 0.048 0.000 1.044 34 K CA 0.517 56.822 56.287 0.030 0.000 1.028 34 K CB 0.556 33.079 32.500 0.038 0.000 0.919 34 K HN -0.585 7.843 8.250 0.019 -0.166 0.474 35 K N 6.434 126.838 120.400 0.008 0.000 2.368 35 K HA 0.013 nan 4.320 nan 0.000 0.282 35 K C -0.075 176.534 176.600 0.015 0.000 1.035 35 K CA 0.908 57.166 56.287 -0.048 0.000 0.973 35 K CB 0.438 32.895 32.500 -0.071 0.000 0.957 35 K HN 0.163 8.414 8.250 0.001 0.000 0.474 36 F N 2.770 122.705 119.950 -0.026 0.000 2.724 36 F HA 0.323 nan 4.527 nan 0.000 0.306 36 F C -0.978 174.844 175.800 0.037 0.000 1.100 36 F CA -1.470 56.524 58.000 -0.009 0.000 1.255 36 F CB 1.129 40.114 39.000 -0.026 0.000 1.072 36 F HN 0.288 8.284 8.300 -0.506 0.000 0.589 37 D N -0.570 119.602 120.400 -0.380 0.000 2.728 37 D HA 0.145 nan 4.640 nan 0.000 0.249 37 D C -2.835 173.344 176.300 -0.200 0.000 1.225 37 D CA 0.216 54.125 54.000 -0.152 0.000 0.748 37 D CB 2.876 43.709 40.800 0.055 0.000 1.326 37 D HN -0.796 7.218 8.370 -0.594 0.000 0.426 38 S N 0.514 116.094 115.700 -0.201 0.000 2.563 38 S HA 0.407 nan 4.470 nan 0.000 0.279 38 S C 0.003 174.373 174.600 -0.384 0.000 1.155 38 S CA -1.313 56.662 58.200 -0.375 0.000 0.928 38 S CB 1.590 64.663 63.200 -0.212 0.000 1.107 38 S HN -0.111 8.127 8.310 -0.121 0.000 0.462 39 S N 6.136 121.482 115.700 -0.591 0.000 2.428 39 S HA -0.168 nan 4.470 nan 0.000 0.230 39 S C 1.854 176.471 174.600 0.028 0.000 1.014 39 S CA 2.620 60.710 58.200 -0.183 0.000 0.957 39 S CB 0.288 63.440 63.200 -0.079 0.000 0.784 39 S HN 0.551 8.256 8.310 -1.009 0.000 0.499 40 R N 0.811 121.284 120.500 -0.044 0.000 2.120 40 R HA -0.266 nan 4.340 nan 0.000 0.234 40 R C 2.637 178.895 176.300 -0.069 0.000 1.123 40 R CA 2.930 58.960 56.100 -0.117 0.000 0.975 40 R CB -0.127 30.061 30.300 -0.187 0.000 0.866 40 R HN -0.675 7.481 8.270 -0.132 0.035 0.446 41 D N -1.029 119.331 120.400 -0.066 0.000 2.312 41 D HA -0.048 nan 4.640 nan 0.000 0.211 41 D C 0.814 177.106 176.300 -0.013 0.000 0.964 41 D CA 2.148 56.123 54.000 -0.042 0.000 0.877 41 D CB -0.515 40.258 40.800 -0.045 0.000 0.924 41 D HN -0.498 7.798 8.370 -0.094 0.017 0.515 42 R N -3.171 117.332 120.500 0.004 0.000 2.312 42 R HA 0.084 nan 4.340 nan 0.000 0.205 42 R C -0.470 175.859 176.300 0.048 0.000 0.904 42 R CA -0.346 55.773 56.100 0.030 0.000 1.052 42 R CB 0.430 30.758 30.300 0.047 0.000 1.014 42 R HN -0.676 7.438 8.270 -0.005 0.153 0.503 43 N N -3.550 115.183 118.700 0.055 0.000 2.693 43 N HA -0.408 nan 4.740 nan 0.000 0.249 43 N C -1.272 174.314 175.510 0.127 0.000 1.119 43 N CA 1.602 54.698 53.050 0.076 0.000 0.717 43 N CB -0.834 37.675 38.487 0.036 0.000 1.071 43 N HN -0.273 7.924 8.380 0.034 0.204 0.555 44 K N -2.368 118.123 120.400 0.151 0.000 2.427 44 K HA 0.451 nan 4.320 nan 0.000 0.252 44 K C -2.764 173.877 176.600 0.069 0.000 0.931 44 K CA -2.891 53.459 56.287 0.106 0.000 0.793 44 K CB 2.512 35.056 32.500 0.073 0.000 1.211 44 K HN -0.788 7.518 8.250 0.151 0.035 0.426 45 P HA 0.084 nan 4.420 nan 0.000 0.269 45 P C -1.382 175.914 177.300 -0.006 0.000 1.215 45 P CA -0.251 62.654 63.100 -0.326 0.000 0.780 45 P CB 0.458 31.953 31.700 -0.341 0.000 0.898 46 F N 4.175 124.075 119.950 -0.084 0.000 2.396 46 F HA 0.117 nan 4.527 nan 0.000 0.343 46 F C -1.551 174.223 175.800 -0.044 0.000 1.104 46 F CA -0.706 57.310 58.000 0.027 0.000 1.161 46 F CB 2.358 41.489 39.000 0.218 0.000 1.146 46 F HN 0.406 8.792 8.300 0.145 0.000 0.522 47 K N 5.768 125.799 120.400 -0.615 0.000 2.371 47 K HA 0.712 nan 4.320 nan 0.000 0.251 47 K C -1.483 174.698 176.600 -0.699 0.000 0.934 47 K CA -1.204 54.744 56.287 -0.565 0.000 0.798 47 K CB 3.365 35.675 32.500 -0.316 0.000 1.204 47 K HN -0.015 7.873 8.250 -0.602 0.000 0.427 48 F N -1.787 117.763 119.950 -0.666 0.000 2.654 48 F HA 0.563 nan 4.527 nan 0.000 0.308 48 F C -2.623 172.994 175.800 -0.305 0.000 1.108 48 F CA -1.848 55.837 58.000 -0.526 0.000 0.957 48 F CB 2.930 41.553 39.000 -0.628 0.000 1.309 48 F HN 0.379 8.178 8.300 -0.835 0.000 0.446 49 M N 0.241 119.807 119.600 -0.057 0.000 2.268 49 M HA 0.586 nan 4.480 nan 0.000 0.344 49 M C -1.479 174.848 176.300 0.046 0.000 1.106 49 M CA -1.636 53.609 55.300 -0.091 0.000 1.010 49 M CB 2.891 35.452 32.600 -0.065 0.000 1.649 49 M HN 0.261 8.879 8.290 0.045 -0.300 0.443 50 L N 5.980 127.199 121.223 -0.006 0.000 2.410 50 L HA -0.160 nan 4.340 nan 0.000 0.273 50 L C 0.275 177.171 176.870 0.042 0.000 1.144 50 L CA 0.639 55.523 54.840 0.074 0.000 0.863 50 L CB -0.376 41.706 42.059 0.038 0.000 1.140 50 L HN 0.548 8.716 8.230 -0.104 0.000 0.463 51 G N 4.882 113.714 108.800 0.052 0.000 2.194 51 G HA2 -0.479 nan 3.960 nan 0.000 0.236 51 G HA3 -0.479 nan 3.960 nan 0.000 0.236 51 G C 0.001 174.910 174.900 0.015 0.000 0.987 51 G CA 0.929 46.044 45.100 0.024 0.000 0.635 51 G HN 0.544 9.181 8.290 0.077 -0.301 0.520 52 K N 1.464 121.877 120.400 0.021 0.000 2.458 52 K HA -0.027 nan 4.320 nan 0.000 0.194 52 K C -0.190 176.411 176.600 0.001 0.000 1.024 52 K CA -0.456 55.835 56.287 0.007 0.000 1.108 52 K CB 0.123 32.626 32.500 0.004 0.000 0.846 52 K HN -0.559 7.665 8.250 0.043 0.052 0.518 53 Q N -3.653 116.146 119.800 -0.001 0.000 2.453 53 Q HA -0.304 nan 4.340 nan 0.000 0.294 53 Q C -0.571 175.415 176.000 -0.023 0.000 1.295 53 Q CA 1.282 57.074 55.803 -0.018 0.000 0.853 53 Q CB -2.430 26.297 28.738 -0.019 0.000 1.193 53 Q HN 0.460 8.674 8.270 0.009 0.061 0.461 54 E N -4.330 115.856 120.200 -0.024 0.000 2.630 54 E HA 0.156 nan 4.350 nan 0.000 0.218 54 E C -0.907 175.657 176.600 -0.061 0.000 0.977 54 E CA -0.053 56.331 56.400 -0.027 0.000 1.038 54 E CB 0.732 30.425 29.700 -0.011 0.000 1.051 54 E HN 0.368 8.719 8.360 -0.014 0.000 0.487 55 V N -5.586 114.260 119.914 -0.114 0.000 3.159 55 V HA 0.389 nan 4.120 nan 0.000 0.308 55 V C -0.903 175.121 176.094 -0.117 0.000 1.190 55 V CA -2.303 59.897 62.300 -0.166 0.000 1.037 55 V CB 2.598 34.108 31.823 -0.522 0.000 1.060 55 V HN -0.452 7.681 8.190 -0.095 0.000 0.437 56 I N -4.587 115.936 120.570 -0.079 0.000 2.993 56 I HA 0.197 nan 4.170 nan 0.000 0.286 56 I C 0.653 176.701 176.117 -0.115 0.000 1.215 56 I CA -0.300 60.899 61.300 -0.168 0.000 1.393 56 I CB 0.333 38.152 38.000 -0.301 0.000 1.371 56 I HN -0.215 8.006 8.210 0.018 0.000 0.602 57 R N 2.958 123.354 120.500 -0.174 0.000 2.105 57 R HA -0.394 nan 4.340 nan 0.000 0.239 57 R C 2.013 178.293 176.300 -0.033 0.000 1.135 57 R CA 3.178 59.167 56.100 -0.186 0.000 0.967 57 R CB -0.137 29.883 30.300 -0.466 0.000 0.861 57 R HN 0.731 8.865 8.270 -0.227 0.000 0.442 58 G N -2.993 105.828 108.800 0.036 0.000 2.442 58 G HA2 -0.290 nan 3.960 nan 0.000 0.219 58 G HA3 -0.290 nan 3.960 nan 0.000 0.219 58 G C 1.045 175.927 174.900 -0.030 0.000 1.141 58 G CA 1.707 46.865 45.100 0.097 0.000 0.763 58 G HN 0.329 8.604 8.290 -0.026 0.000 0.554 59 W N 0.867 122.066 121.300 -0.169 0.000 2.379 59 W HA -0.355 nan 4.660 nan 0.000 0.307 59 W C 1.917 178.393 176.519 -0.073 0.000 1.200 59 W CA 3.462 60.648 57.345 -0.266 0.000 1.297 59 W CB 0.218 29.309 29.460 -0.615 0.000 1.140 59 W HN -0.643 7.511 8.180 -0.008 0.021 0.507 60 E N -2.245 118.068 120.200 0.189 0.000 2.072 60 E HA -0.407 nan 4.350 nan 0.000 0.191 60 E C 2.760 179.487 176.600 0.211 0.000 0.985 60 E CA 3.632 60.173 56.400 0.236 0.000 0.801 60 E CB -0.288 29.489 29.700 0.129 0.000 0.750 60 E HN -0.615 7.805 8.360 0.100 0.000 0.452 61 E N -1.764 118.538 120.200 0.169 0.000 2.216 61 E HA -0.167 nan 4.350 nan 0.000 0.192 61 E C 2.499 179.196 176.600 0.161 0.000 0.988 61 E CA 1.625 58.128 56.400 0.171 0.000 0.834 61 E CB -0.040 29.796 29.700 0.227 0.000 0.772 61 E HN -0.029 8.419 8.360 0.146 0.000 0.479 62 G N -0.502 108.391 108.800 0.154 0.000 2.404 62 G HA2 -0.184 nan 3.960 nan 0.000 0.214 62 G HA3 -0.184 nan 3.960 nan 0.000 0.214 62 G C 1.634 176.644 174.900 0.183 0.000 1.189 62 G CA 1.670 46.845 45.100 0.125 0.000 0.789 62 G HN -0.409 7.870 8.290 0.152 0.102 0.533 63 V N 3.346 123.425 119.914 0.275 0.000 2.490 63 V HA -0.287 nan 4.120 nan 0.000 0.250 63 V C 2.311 178.544 176.094 0.232 0.000 1.061 63 V CA 3.085 65.562 62.300 0.295 0.000 1.064 63 V CB -0.956 31.142 31.823 0.459 0.000 0.670 63 V HN 0.128 8.517 8.190 0.332 0.000 0.461 64 A N -1.527 121.425 122.820 0.220 0.000 2.076 64 A HA -0.298 nan 4.320 nan 0.000 0.220 64 A C 0.846 178.572 177.584 0.236 0.000 1.160 64 A CA 2.750 54.904 52.037 0.195 0.000 0.653 64 A CB -0.484 18.604 19.000 0.147 0.000 0.801 64 A HN -0.448 7.841 8.150 0.232 0.000 0.455 65 Q N -4.677 115.257 119.800 0.223 0.000 2.360 65 Q HA -0.041 nan 4.340 nan 0.000 0.202 65 Q C 0.026 176.253 176.000 0.378 0.000 0.915 65 Q CA -0.376 55.575 55.803 0.245 0.000 0.943 65 Q CB 0.554 29.380 28.738 0.147 0.000 1.064 65 Q HN -0.630 7.600 8.270 0.198 0.159 0.511 66 M N -0.636 119.151 119.600 0.312 0.000 2.478 66 M HA 0.065 nan 4.480 nan 0.000 0.327 66 M C -1.022 175.215 176.300 -0.104 0.000 1.187 66 M CA -0.258 55.136 55.300 0.156 0.000 1.022 66 M CB 2.713 35.382 32.600 0.115 0.000 1.629 66 M HN -0.470 7.825 8.290 0.290 0.169 0.461 67 S N -0.198 115.285 115.700 -0.362 0.000 2.681 67 S HA 0.462 nan 4.470 nan 0.000 0.299 67 S C -0.066 174.357 174.600 -0.296 0.000 1.113 67 S CA -1.740 56.053 58.200 -0.679 0.000 1.013 67 S CB 2.393 65.071 63.200 -0.870 0.000 1.076 67 S HN 0.546 9.077 8.310 -0.189 -0.335 0.534 68 V N 0.273 120.037 119.914 -0.250 0.000 2.673 68 V HA -0.249 nan 4.120 nan 0.000 0.303 68 V C 0.728 176.766 176.094 -0.094 0.000 1.046 68 V CA 2.651 64.871 62.300 -0.132 0.000 1.126 68 V CB -1.007 30.748 31.823 -0.112 0.000 0.934 68 V HN 0.100 8.102 8.190 -0.314 0.000 0.487 69 G N 5.494 114.266 108.800 -0.047 0.000 2.217 69 G HA2 -0.482 nan 3.960 nan 0.000 0.246 69 G HA3 -0.482 nan 3.960 nan 0.000 0.246 69 G C -1.108 173.790 174.900 -0.004 0.000 0.990 69 G CA 0.047 45.135 45.100 -0.020 0.000 0.627 69 G HN 0.708 8.977 8.290 -0.035 0.000 0.522 70 Q N 1.098 120.891 119.800 -0.012 0.000 2.327 70 Q HA -0.065 nan 4.340 nan 0.000 0.254 70 Q C -1.863 174.169 176.000 0.052 0.000 0.952 70 Q CA 0.414 56.225 55.803 0.013 0.000 0.884 70 Q CB 1.416 30.155 28.738 0.001 0.000 1.224 70 Q HN -0.498 7.681 8.270 -0.036 0.069 0.422 71 R N 4.172 124.707 120.500 0.060 0.000 2.494 71 R HA 0.807 nan 4.340 nan 0.000 0.305 71 R C -2.382 173.967 176.300 0.082 0.000 0.959 71 R CA -1.419 54.731 56.100 0.083 0.000 0.864 71 R CB 3.096 33.441 30.300 0.074 0.000 1.159 71 R HN 0.478 8.776 8.270 0.047 0.000 0.446 72 A N 5.206 128.086 122.820 0.101 0.000 2.587 72 A HA 0.724 nan 4.320 nan 0.000 0.293 72 A C -3.083 174.559 177.584 0.098 0.000 1.087 72 A CA -1.099 50.992 52.037 0.090 0.000 0.692 72 A CB 4.491 23.546 19.000 0.092 0.000 1.291 72 A HN 1.004 9.228 8.150 0.124 0.000 0.407 73 K N 1.107 121.553 120.400 0.077 0.000 2.213 73 K HA 0.766 nan 4.320 nan 0.000 0.270 73 K C -1.725 174.915 176.600 0.067 0.000 1.002 73 K CA -1.574 54.758 56.287 0.074 0.000 0.868 73 K CB 1.804 34.335 32.500 0.051 0.000 1.093 73 K HN 0.413 8.703 8.250 0.066 0.000 0.454 74 L N 6.998 128.268 121.223 0.078 0.000 2.313 74 L HA 0.616 nan 4.340 nan 0.000 0.283 74 L C -1.379 175.529 176.870 0.062 0.000 1.013 74 L CA -1.433 53.439 54.840 0.053 0.000 0.816 74 L CB 1.991 44.055 42.059 0.009 0.000 1.236 74 L HN 0.594 8.890 8.230 0.110 0.000 0.419 75 T N 6.258 120.830 114.554 0.030 0.000 2.758 75 T HA 0.610 nan 4.350 nan 0.000 0.285 75 T C -1.138 173.566 174.700 0.007 0.000 0.981 75 T CA -0.111 62.001 62.100 0.019 0.000 0.965 75 T CB 0.364 69.233 68.868 0.002 0.000 0.927 75 T HN 0.482 8.731 8.240 0.016 0.000 0.448 76 I N 7.878 128.467 120.570 0.032 0.000 2.382 76 I HA 0.548 nan 4.170 nan 0.000 0.286 76 I C -1.066 175.073 176.117 0.036 0.000 1.002 76 I CA -1.460 59.861 61.300 0.034 0.000 1.135 76 I CB 2.092 40.145 38.000 0.089 0.000 1.288 76 I HN 0.919 9.157 8.210 0.047 0.000 0.448 77 S N 8.595 124.296 115.700 0.002 0.000 2.589 77 S HA 0.231 nan 4.470 nan 0.000 0.265 77 S C -0.547 174.104 174.600 0.085 0.000 1.342 77 S CA -1.237 56.978 58.200 0.026 0.000 1.005 77 S CB -1.068 62.122 63.200 -0.017 0.000 0.909 77 S HN 0.230 8.502 8.310 -0.063 0.000 0.555 78 P HA -0.151 nan 4.420 nan 0.000 0.216 78 P C 0.293 177.654 177.300 0.101 0.000 1.150 78 P CA 2.742 65.901 63.100 0.099 0.000 0.837 78 P CB -0.323 31.448 31.700 0.118 0.000 0.786 79 D N -3.342 117.139 120.400 0.134 0.000 2.378 79 D HA -0.236 nan 4.640 nan 0.000 0.222 79 D C 0.414 176.826 176.300 0.187 0.000 0.980 79 D CA 1.900 55.987 54.000 0.145 0.000 0.907 79 D CB -1.598 39.303 40.800 0.168 0.000 0.899 79 D HN 0.410 8.856 8.370 0.127 0.000 0.527 80 Y N -1.752 118.526 120.300 -0.036 0.000 2.584 80 Y HA 0.064 nan 4.550 nan 0.000 0.254 80 Y C -1.944 173.891 175.900 -0.109 0.000 1.177 80 Y CA -0.611 57.454 58.100 -0.059 0.000 1.216 80 Y CB 0.694 39.129 38.460 -0.041 0.000 1.172 80 Y HN -0.350 7.916 8.280 0.272 0.177 0.529 81 A N 0.619 123.420 122.820 -0.031 0.000 2.597 81 A HA 0.311 nan 4.320 nan 0.000 0.191 81 A C -0.922 176.428 177.584 -0.390 0.000 1.336 81 A CA 0.271 52.186 52.037 -0.203 0.000 1.516 81 A CB 0.516 19.519 19.000 0.006 0.000 1.849 81 A HN -0.284 7.699 8.150 0.007 0.171 0.640 82 Y N -0.899 119.399 120.300 -0.003 0.000 2.507 82 Y HA 0.135 nan 4.550 nan 0.000 0.254 82 Y C 0.938 176.809 175.900 -0.048 0.000 1.171 82 Y CA -0.145 57.938 58.100 -0.028 0.000 1.238 82 Y CB 1.177 39.617 38.460 -0.034 0.000 1.148 82 Y HN 0.193 8.554 8.280 0.136 0.000 0.525 83 G N 0.344 109.175 108.800 0.051 0.000 2.582 83 G HA2 -0.516 nan 3.960 nan 0.000 0.288 83 G HA3 -0.516 nan 3.960 nan 0.000 0.288 83 G C -0.225 174.610 174.900 -0.109 0.000 1.247 83 G CA 0.665 45.769 45.100 0.006 0.000 0.972 83 G HN -0.272 7.991 8.290 0.049 0.056 0.557 84 A N 0.987 123.709 122.820 -0.163 0.000 2.121 84 A HA 0.028 nan 4.320 nan 0.000 0.218 84 A C 0.660 178.067 177.584 -0.295 0.000 1.154 84 A CA 2.529 54.303 52.037 -0.439 0.000 0.679 84 A CB -0.201 18.701 19.000 -0.163 0.000 0.795 84 A HN 0.353 8.467 8.150 -0.059 0.000 0.458 85 T N -3.170 111.316 114.554 -0.114 0.000 3.009 85 T HA 0.067 nan 4.350 nan 0.000 0.258 85 T C 0.258 174.931 174.700 -0.045 0.000 1.063 85 T CA 1.921 63.987 62.100 -0.056 0.000 1.139 85 T CB 0.676 69.547 68.868 0.004 0.000 0.890 85 T HN -0.612 7.547 8.240 -0.062 0.044 0.471 86 G N 1.191 109.986 108.800 -0.008 0.000 2.645 86 G HA2 -0.339 nan 3.960 nan 0.000 0.239 86 G HA3 -0.339 nan 3.960 nan 0.000 0.239 86 G C -2.170 172.717 174.900 -0.021 0.000 1.331 86 G CA -0.355 44.733 45.100 -0.020 0.000 0.890 86 G HN -0.591 7.720 8.290 0.034 0.000 0.572 87 H N 0.765 119.650 119.070 -0.309 0.000 2.866 87 H HA 0.314 nan 4.556 nan 0.000 0.287 87 H C -2.591 172.605 175.328 -0.219 0.000 1.106 87 H CA -3.394 52.454 56.048 -0.334 0.000 1.396 87 H CB 1.578 30.943 29.762 -0.661 0.000 1.469 87 H HN 0.253 8.307 8.280 -0.190 0.112 0.500 88 P HA -0.201 nan 4.420 nan 0.000 0.258 88 P C -0.191 176.967 177.300 -0.236 0.000 1.172 88 P CA 1.577 64.595 63.100 -0.138 0.000 0.762 88 P CB -0.294 31.372 31.700 -0.056 0.000 0.764 89 G N 3.420 112.106 108.800 -0.191 0.000 2.234 89 G HA2 -0.326 nan 3.960 nan 0.000 0.260 89 G HA3 -0.326 nan 3.960 nan 0.000 0.260 89 G C -0.200 174.569 174.900 -0.219 0.000 0.987 89 G CA 0.602 45.596 45.100 -0.177 0.000 0.625 89 G HN 0.485 8.684 8.290 -0.151 0.000 0.532 90 I N -1.846 118.521 120.570 -0.338 0.000 3.345 90 I HA 0.255 nan 4.170 nan 0.000 0.258 90 I C -1.066 174.863 176.117 -0.314 0.000 1.134 90 I CA -0.219 60.897 61.300 -0.307 0.000 1.457 90 I CB 1.785 39.521 38.000 -0.440 0.000 1.425 90 I HN -0.039 7.739 8.210 -0.413 0.184 0.461 91 I N -1.393 118.948 120.570 -0.381 0.000 2.362 91 I HA 0.457 nan 4.170 nan 0.000 0.289 91 I C -2.071 173.910 176.117 -0.226 0.000 0.994 91 I CA -4.597 56.471 61.300 -0.387 0.000 1.158 91 I CB 0.130 37.819 38.000 -0.519 0.000 1.315 91 I HN 0.084 7.955 8.210 -0.384 0.109 0.451 92 P HA 0.293 nan 4.420 nan 0.000 0.272 92 P C -2.150 175.105 177.300 -0.075 0.000 1.240 92 P CA -1.957 61.088 63.100 -0.091 0.000 0.791 92 P CB -0.936 30.730 31.700 -0.056 0.000 0.978 93 P HA -0.224 nan 4.420 nan 0.000 0.265 93 P C -0.684 176.575 177.300 -0.069 0.000 1.187 93 P CA 0.817 63.822 63.100 -0.157 0.000 0.766 93 P CB 0.040 31.661 31.700 -0.132 0.000 0.820 94 H N -2.304 116.779 119.070 0.022 0.000 2.770 94 H HA -0.451 nan 4.556 nan 0.000 0.309 94 H C -1.090 174.247 175.328 0.014 0.000 1.206 94 H CA 1.223 57.284 56.048 0.021 0.000 1.147 94 H CB -2.701 27.069 29.762 0.013 0.000 1.422 94 H HN 0.446 8.517 8.280 -0.347 0.000 0.420 95 A N -1.355 121.509 122.820 0.073 0.000 2.301 95 A HA 0.165 nan 4.320 nan 0.000 0.298 95 A C -0.713 176.899 177.584 0.047 0.000 1.185 95 A CA -0.789 51.272 52.037 0.039 0.000 0.830 95 A CB 1.051 20.038 19.000 -0.021 0.000 1.112 95 A HN -0.405 7.771 8.150 0.044 0.000 0.508 96 T N 6.181 120.757 114.554 0.036 0.000 2.832 96 T HA 0.171 nan 4.350 nan 0.000 0.296 96 T C -0.979 173.732 174.700 0.019 0.000 0.968 96 T CA 1.091 63.211 62.100 0.032 0.000 1.107 96 T CB 0.351 69.231 68.868 0.020 0.000 0.916 96 T HN -0.167 8.334 8.240 0.031 -0.242 0.517 97 L N 5.393 126.634 121.223 0.030 0.000 2.331 97 L HA 0.886 nan 4.340 nan 0.000 0.275 97 L C -1.356 175.485 176.870 -0.050 0.000 1.022 97 L CA -1.109 53.727 54.840 -0.007 0.000 0.812 97 L CB 2.420 44.505 42.059 0.043 0.000 1.257 97 L HN 0.414 8.675 8.230 0.052 0.000 0.435 98 V N 0.614 120.431 119.914 -0.162 0.000 2.487 98 V HA 0.672 nan 4.120 nan 0.000 0.298 98 V C -1.548 174.370 176.094 -0.294 0.000 1.028 98 V CA -1.005 61.219 62.300 -0.126 0.000 0.860 98 V CB 1.896 33.679 31.823 -0.067 0.000 0.991 98 V HN 0.792 8.871 8.190 -0.185 0.000 0.427 99 F N 6.338 126.257 119.950 -0.052 0.000 2.508 99 F HA 0.601 nan 4.527 nan 0.000 0.325 99 F C -1.874 173.927 175.800 0.002 0.000 1.090 99 F CA -1.576 56.389 58.000 -0.058 0.000 0.945 99 F CB 3.777 42.627 39.000 -0.249 0.000 1.156 99 F HN 0.932 9.317 8.300 0.142 0.000 0.463 100 D N 3.393 123.944 120.400 0.251 0.000 2.373 100 D HA 0.502 nan 4.640 nan 0.000 0.227 100 D C -1.720 174.753 176.300 0.288 0.000 1.091 100 D CA -1.000 53.117 54.000 0.195 0.000 0.840 100 D CB 1.341 42.217 40.800 0.128 0.000 1.060 100 D HN 0.170 8.706 8.370 0.277 0.000 0.502 101 V N 5.518 125.592 119.914 0.266 0.000 2.680 101 V HA 0.683 nan 4.120 nan 0.000 0.309 101 V C -2.249 173.998 176.094 0.256 0.000 1.052 101 V CA -1.687 60.817 62.300 0.340 0.000 0.908 101 V CB 3.533 35.557 31.823 0.336 0.000 1.001 101 V HN 0.891 9.203 8.190 0.203 0.000 0.431 102 E N 4.356 124.718 120.200 0.270 0.000 2.191 102 E HA 0.662 nan 4.350 nan 0.000 0.263 102 E C -2.179 174.525 176.600 0.174 0.000 0.881 102 E CA -1.948 54.566 56.400 0.191 0.000 0.757 102 E CB 3.851 33.658 29.700 0.178 0.000 1.147 102 E HN 0.369 8.934 8.360 0.342 0.000 0.414 103 L N 7.835 129.128 121.223 0.117 0.000 2.295 103 L HA 0.317 nan 4.340 nan 0.000 0.288 103 L C -1.189 175.697 176.870 0.027 0.000 1.079 103 L CA -0.558 54.322 54.840 0.066 0.000 0.830 103 L CB 0.181 42.262 42.059 0.035 0.000 1.200 103 L HN 0.595 8.884 8.230 0.100 0.000 0.438 104 L N 7.616 128.850 121.223 0.018 0.000 2.127 104 L HA -0.039 nan 4.340 nan 0.000 0.203 104 L C -0.030 176.823 176.870 -0.028 0.000 1.080 104 L CA 2.133 56.976 54.840 0.007 0.000 0.768 104 L CB 0.491 42.555 42.059 0.009 0.000 0.924 104 L HN 0.732 8.973 8.230 0.017 0.000 0.444 105 K N -5.162 115.203 120.400 -0.059 0.000 2.685 105 K HA 0.169 nan 4.320 nan 0.000 0.290 105 K C -2.693 173.844 176.600 -0.104 0.000 1.018 105 K CA -0.803 55.441 56.287 -0.072 0.000 0.860 105 K CB 2.809 35.273 32.500 -0.060 0.000 1.498 105 K HN -0.588 7.619 8.250 -0.072 0.000 0.390 106 L N 0.206 121.369 121.223 -0.099 0.000 2.346 106 L HA 0.685 nan 4.340 nan 0.000 0.274 106 L C -0.829 175.979 176.870 -0.102 0.000 1.007 106 L CA -0.693 54.076 54.840 -0.118 0.000 0.818 106 L CB 2.293 44.293 42.059 -0.098 0.000 1.284 106 L HN 0.222 8.403 8.230 -0.081 0.000 0.424 107 E N 0.000 120.132 120.200 -0.114 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 107 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 107 E HN 0.000 8.170 8.360 -0.143 0.104 0.440