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 1b21_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGSTWR EADINYTSGF RNSDRILYSS NWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.041 176.094 -0.088 0.000 1.182 3 V CA 0.000 62.243 62.300 -0.094 0.000 1.235 3 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 4 I N 5.629 126.136 120.570 -0.106 0.000 2.291 4 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 4 I C 0.512 176.604 176.117 -0.043 0.000 1.064 4 I CA 0.098 61.353 61.300 -0.075 0.000 1.269 4 I CB 0.871 38.796 38.000 -0.125 0.000 1.418 4 I HN 0.885 nan 8.210 nan 0.000 0.485 5 N N 3.406 122.089 118.700 -0.028 0.000 2.162 5 N HA -0.007 4.733 4.740 -0.000 0.000 0.232 5 N C -0.180 175.295 175.510 -0.057 0.000 1.361 5 N CA -0.351 52.692 53.050 -0.012 0.000 0.786 5 N CB 0.208 38.639 38.487 -0.093 0.000 1.290 5 N HN 0.488 nan 8.380 nan 0.000 0.505 6 T N -2.840 111.683 114.554 -0.051 0.000 2.944 6 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 6 T C 1.035 175.697 174.700 -0.065 0.000 1.010 6 T CA -0.558 61.483 62.100 -0.099 0.000 1.025 6 T CB 0.678 69.539 68.868 -0.012 0.000 1.079 6 T HN -0.154 nan 8.240 nan 0.000 0.516 7 F N 0.863 120.849 119.950 0.059 0.000 2.065 7 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 7 F C 2.435 178.269 175.800 0.057 0.000 1.112 7 F CA 1.759 59.796 58.000 0.062 0.000 1.212 7 F CB -0.671 38.361 39.000 0.053 0.000 0.975 7 F HN 0.609 nan 8.300 nan 0.000 0.476 8 D N -0.322 120.219 120.400 0.235 0.000 2.097 8 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 8 D C 2.518 178.886 176.300 0.114 0.000 0.984 8 D CA 1.513 55.601 54.000 0.146 0.000 0.826 8 D CB -0.927 39.938 40.800 0.108 0.000 0.973 8 D HN 0.348 nan 8.370 nan 0.000 0.460 9 G N 1.002 109.860 108.800 0.096 0.000 2.459 9 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 9 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 9 G C 1.881 176.847 174.900 0.111 0.000 1.183 9 G CA 1.038 46.191 45.100 0.088 0.000 0.776 9 G HN 0.237 nan 8.290 nan 0.000 0.552 10 V N 1.434 121.404 119.914 0.093 0.000 2.427 10 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 10 V C 3.285 179.435 176.094 0.094 0.000 1.051 10 V CA 1.832 64.178 62.300 0.078 0.000 1.048 10 V CB -0.761 31.082 31.823 0.033 0.000 0.666 10 V HN 0.487 nan 8.190 nan 0.000 0.456 11 A N 0.010 122.903 122.820 0.121 0.000 1.933 11 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 11 A C 1.982 179.606 177.584 0.067 0.000 1.175 11 A CA 1.945 54.050 52.037 0.114 0.000 0.628 11 A CB -0.546 18.539 19.000 0.141 0.000 0.814 11 A HN 0.522 nan 8.150 nan 0.000 0.444 12 D N -1.815 118.626 120.400 0.068 0.000 2.144 12 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 12 D C 1.632 177.924 176.300 -0.014 0.000 0.978 12 D CA 1.215 55.226 54.000 0.018 0.000 0.833 12 D CB -0.381 40.442 40.800 0.038 0.000 0.961 12 D HN 0.601 nan 8.370 nan 0.000 0.470 13 Y N 1.167 121.443 120.300 -0.041 0.000 2.163 13 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 13 Y C 2.248 178.054 175.900 -0.156 0.000 1.136 13 Y CA 1.187 59.285 58.100 -0.003 0.000 1.147 13 Y CB -0.235 38.234 38.460 0.015 0.000 0.987 13 Y HN -0.109 nan 8.280 nan 0.000 0.509 14 L N -0.254 120.942 121.223 -0.045 0.000 2.046 14 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 14 L C 2.485 178.992 176.870 -0.605 0.000 1.077 14 L CA 1.514 56.169 54.840 -0.309 0.000 0.747 14 L CB -0.569 41.382 42.059 -0.179 0.000 0.896 14 L HN 0.280 nan 8.230 nan 0.000 0.432 15 Q N -0.939 118.649 119.800 -0.355 0.000 2.167 15 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 15 Q C 2.110 177.732 176.000 -0.629 0.000 0.970 15 Q CA 1.872 57.473 55.803 -0.336 0.000 0.855 15 Q CB -0.049 28.627 28.738 -0.104 0.000 0.911 15 Q HN 0.527 nan 8.270 nan 0.000 0.438 16 T N -0.576 113.520 114.554 -0.763 0.000 2.866 16 T HA -0.045 4.305 4.350 -0.000 0.000 0.250 16 T C 1.017 174.823 174.700 -1.490 0.000 1.033 16 T CA 0.900 62.381 62.100 -1.032 0.000 1.145 16 T CB -0.120 68.099 68.868 -1.081 0.000 0.866 16 T HN 0.252 nan 8.240 nan 0.000 0.434 17 Y N 0.118 119.799 120.300 -1.032 0.000 2.449 17 Y HA 0.265 4.815 4.550 0.000 0.000 0.254 17 Y C 0.404 175.845 175.900 -0.765 0.000 1.140 17 Y CA -0.743 56.838 58.100 -0.864 0.000 1.272 17 Y CB -0.511 37.419 38.460 -0.884 0.000 1.114 17 Y HN 0.396 nan 8.280 nan 0.000 0.525 18 H N 0.381 119.051 119.070 -0.667 0.000 2.756 18 H HA -0.190 4.366 4.556 -0.000 0.000 0.315 18 H C -0.166 174.910 175.328 -0.420 0.000 1.210 18 H CA 0.763 56.180 56.048 -1.052 0.000 1.150 18 H CB -1.653 27.717 29.762 -0.653 0.000 1.463 18 H HN 0.443 nan 8.280 nan 0.000 0.427 19 K N -1.207 119.077 120.400 -0.193 0.000 2.736 19 K HA 0.435 4.755 4.320 -0.000 0.000 0.290 19 K C -1.360 175.278 176.600 0.064 0.000 1.033 19 K CA -1.122 55.199 56.287 0.055 0.000 0.852 19 K CB 1.269 33.844 32.500 0.125 0.000 1.494 19 K HN 0.038 nan 8.250 nan 0.000 0.378 20 L N 1.591 122.823 121.223 0.015 0.000 2.436 20 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 20 L C -1.907 174.940 176.870 -0.038 0.000 1.168 20 L CA -1.945 52.837 54.840 -0.096 0.000 0.815 20 L CB 0.425 42.339 42.059 -0.241 0.000 1.109 20 L HN 0.571 nan 8.230 nan 0.000 0.462 21 P HA -0.032 nan 4.420 nan 0.000 0.270 21 P C -0.391 176.848 177.300 -0.102 0.000 1.227 21 P CA -0.143 62.629 63.100 -0.548 0.000 0.788 21 P CB 0.457 31.769 31.700 -0.646 0.000 0.926 22 D N 0.304 120.633 120.400 -0.119 0.000 2.378 22 D HA -0.100 4.540 4.640 -0.000 0.000 0.222 22 D C 1.209 177.472 176.300 -0.062 0.000 0.980 22 D CA 0.717 54.688 54.000 -0.048 0.000 0.907 22 D CB -0.434 40.334 40.800 -0.052 0.000 0.899 22 D HN 0.493 nan 8.370 nan 0.000 0.527 23 N N 0.004 118.630 118.700 -0.123 0.000 2.461 23 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 23 N C -0.175 175.146 175.510 -0.316 0.000 1.134 23 N CA 0.021 52.937 53.050 -0.223 0.000 0.878 23 N CB -0.224 38.076 38.487 -0.311 0.000 0.972 23 N HN 0.152 nan 8.380 nan 0.000 0.456 24 Y N 1.446 121.693 120.300 -0.088 0.000 2.330 24 Y HA 0.508 5.058 4.550 -0.000 0.000 0.336 24 Y C 0.670 176.538 175.900 -0.054 0.000 1.036 24 Y CA -1.054 57.004 58.100 -0.071 0.000 1.125 24 Y CB 1.266 39.696 38.460 -0.051 0.000 1.194 24 Y HN -0.032 nan 8.280 nan 0.000 0.469 25 I N -0.724 119.890 120.570 0.073 0.000 2.828 25 I HA 0.706 4.876 4.170 -0.000 0.000 0.302 25 I C -0.072 176.056 176.117 0.018 0.000 1.101 25 I CA -1.127 60.189 61.300 0.027 0.000 1.031 25 I CB 2.231 40.210 38.000 -0.034 0.000 1.231 25 I HN 0.541 nan 8.210 nan 0.000 0.427 26 T N 0.324 114.898 114.554 0.034 0.000 2.754 26 T HA 0.319 4.669 4.350 -0.000 0.000 0.286 26 T C 0.790 175.492 174.700 0.004 0.000 0.997 26 T CA -0.365 61.760 62.100 0.041 0.000 0.982 26 T CB 1.182 70.093 68.868 0.070 0.000 1.027 26 T HN 0.795 nan 8.240 nan 0.000 0.529 27 K N 0.235 120.665 120.400 0.051 0.000 2.057 27 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 27 K C 2.789 179.514 176.600 0.208 0.000 1.049 27 K CA 1.537 57.904 56.287 0.134 0.000 0.931 27 K CB -0.362 32.289 32.500 0.252 0.000 0.714 27 K HN 0.526 nan 8.250 nan 0.000 0.440 28 S N 1.079 116.866 115.700 0.145 0.000 2.368 28 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 28 S C 1.736 176.404 174.600 0.113 0.000 1.030 28 S CA 1.265 59.542 58.200 0.129 0.000 0.999 28 S CB -0.146 63.108 63.200 0.091 0.000 0.844 28 S HN 0.324 nan 8.310 nan 0.000 0.459 29 E N 1.186 121.434 120.200 0.080 0.000 2.077 29 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 29 E C 2.333 178.971 176.600 0.063 0.000 0.989 29 E CA 1.038 57.473 56.400 0.058 0.000 0.800 29 E CB -0.241 29.479 29.700 0.034 0.000 0.746 29 E HN 0.506 nan 8.360 nan 0.000 0.452 30 A N 1.119 123.971 122.820 0.054 0.000 1.873 30 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 30 A C 2.064 179.815 177.584 0.278 0.000 1.186 30 A CA 1.438 53.514 52.037 0.065 0.000 0.616 30 A CB -0.510 18.348 19.000 -0.238 0.000 0.823 30 A HN 0.163 nan 8.150 nan 0.000 0.442 31 Q N -0.617 119.404 119.800 0.368 0.000 2.112 31 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 31 Q C 2.342 178.436 176.000 0.157 0.000 0.987 31 Q CA 1.591 57.563 55.803 0.282 0.000 0.858 31 Q CB -0.436 28.435 28.738 0.221 0.000 0.905 31 Q HN 0.697 nan 8.270 nan 0.000 0.420 32 A N 0.496 123.390 122.820 0.122 0.000 2.019 32 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 32 A C 1.802 179.431 177.584 0.074 0.000 1.164 32 A CA 1.010 53.096 52.037 0.080 0.000 0.644 32 A CB -0.380 18.659 19.000 0.065 0.000 0.805 32 A HN 0.316 nan 8.150 nan 0.000 0.449 33 L N -1.411 119.866 121.223 0.090 0.000 2.591 33 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 33 L C 1.488 178.413 176.870 0.092 0.000 1.133 33 L CA 0.503 55.389 54.840 0.077 0.000 0.880 33 L CB -0.093 42.005 42.059 0.065 0.000 1.033 33 L HN 0.568 nan 8.230 nan 0.000 0.450 34 G N -0.948 107.918 108.800 0.109 0.000 2.134 34 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.209 34 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.209 34 G C -0.239 174.742 174.900 0.135 0.000 0.993 34 G CA -0.385 44.769 45.100 0.090 0.000 0.669 34 G HN 0.335 nan 8.290 nan 0.000 0.519 35 W N 1.554 122.847 121.300 -0.011 0.000 2.368 35 W HA 0.529 5.189 4.660 0.000 0.000 0.316 35 W C -0.173 176.335 176.519 -0.019 0.000 1.375 35 W CA -0.630 56.702 57.345 -0.021 0.000 1.261 35 W CB 0.805 30.252 29.460 -0.022 0.000 1.298 35 W HN 0.283 nan 8.180 nan 0.000 0.539 36 V N 9.459 129.105 119.914 -0.447 0.000 2.313 36 V HA 0.312 4.432 4.120 -0.000 0.000 0.278 36 V C 1.117 176.730 176.094 -0.801 0.000 1.017 36 V CA -0.053 61.911 62.300 -0.560 0.000 0.823 36 V CB 0.352 32.025 31.823 -0.250 0.000 1.010 36 V HN 0.859 nan 8.190 nan 0.000 0.443 37 A N 3.769 125.933 122.820 -1.093 0.000 1.917 37 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 37 A C 2.207 179.682 177.584 -0.181 0.000 1.182 37 A CA 2.453 54.066 52.037 -0.708 0.000 0.633 37 A CB -0.351 18.316 19.000 -0.555 0.000 0.819 37 A HN 0.704 nan 8.150 nan 0.000 0.448 38 S N -0.793 114.837 115.700 -0.116 0.000 2.507 38 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 38 S C 1.540 176.228 174.600 0.148 0.000 0.988 38 S CA 1.277 59.542 58.200 0.108 0.000 0.944 38 S CB -0.078 63.140 63.200 0.030 0.000 0.762 38 S HN 0.634 nan 8.310 nan 0.000 0.526 39 K N 0.204 120.528 120.400 -0.127 0.000 2.355 39 K HA 0.217 4.537 4.320 -0.000 0.000 0.198 39 K C 0.955 177.160 176.600 -0.659 0.000 1.039 39 K CA 0.252 56.416 56.287 -0.204 0.000 1.075 39 K CB 0.500 32.922 32.500 -0.131 0.000 0.870 39 K HN 0.283 nan 8.250 nan 0.000 0.540 40 G N 3.568 111.749 108.800 -1.032 0.000 2.366 40 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.299 40 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.299 40 G C 0.024 174.733 174.900 -0.318 0.000 1.020 40 G CA 0.760 45.216 45.100 -1.074 0.000 1.026 40 G HN 0.514 nan 8.290 nan 0.000 0.512 41 N N -0.624 118.043 118.700 -0.055 0.000 2.234 41 N HA 0.195 4.935 4.740 -0.000 0.000 0.227 41 N C 1.651 177.285 175.510 0.207 0.000 1.151 41 N CA 0.148 53.235 53.050 0.061 0.000 0.865 41 N CB 0.137 38.636 38.487 0.020 0.000 1.066 41 N HN 0.392 nan 8.380 nan 0.000 0.515 42 L N 1.240 122.658 121.223 0.325 0.000 1.997 42 L HA -0.123 4.217 4.340 -0.000 0.000 0.216 42 L C 2.203 179.128 176.870 0.092 0.000 1.074 42 L CA 2.234 57.148 54.840 0.123 0.000 0.763 42 L CB -1.047 40.871 42.059 -0.235 0.000 0.890 42 L HN 0.306 nan 8.230 nan 0.000 0.434 43 A N -1.453 121.454 122.820 0.145 0.000 2.019 43 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 43 A C 2.030 179.635 177.584 0.036 0.000 1.164 43 A CA 1.728 53.810 52.037 0.075 0.000 0.644 43 A CB -0.838 18.180 19.000 0.030 0.000 0.805 43 A HN 0.627 nan 8.150 nan 0.000 0.449 44 D N -0.521 119.907 120.400 0.047 0.000 2.162 44 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 44 D C 1.894 178.215 176.300 0.033 0.000 0.967 44 D CA 1.792 55.810 54.000 0.031 0.000 0.840 44 D CB 0.052 40.870 40.800 0.030 0.000 0.972 44 D HN 0.344 nan 8.370 nan 0.000 0.482 45 V N -2.355 117.592 119.914 0.054 0.000 2.992 45 V HA 0.481 4.601 4.120 -0.000 0.000 0.250 45 V C 0.939 177.051 176.094 0.030 0.000 1.090 45 V CA 0.738 63.068 62.300 0.051 0.000 1.101 45 V CB -0.044 31.832 31.823 0.088 0.000 0.743 45 V HN 0.191 nan 8.190 nan 0.000 0.468 46 A N 1.636 124.465 122.820 0.016 0.000 3.216 46 A HA 0.708 5.028 4.320 -0.000 0.000 0.321 46 A C -2.860 174.711 177.584 -0.021 0.000 1.042 46 A CA -1.322 50.708 52.037 -0.012 0.000 0.838 46 A CB -0.012 18.965 19.000 -0.038 0.000 1.136 46 A HN 0.387 nan 8.150 nan 0.000 0.483 47 P HA 0.230 nan 4.420 nan 0.000 0.261 47 P C 1.158 178.433 177.300 -0.043 0.000 1.183 47 P CA 2.123 65.209 63.100 -0.024 0.000 0.761 47 P CB 0.684 32.369 31.700 -0.024 0.000 0.785 48 G N 1.608 110.377 108.800 -0.052 0.000 2.176 48 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 48 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 48 G C 0.139 174.974 174.900 -0.108 0.000 0.979 48 G CA -0.151 44.901 45.100 -0.079 0.000 0.641 48 G HN 0.512 nan 8.290 nan 0.000 0.530 49 K N 0.648 120.992 120.400 -0.093 0.000 2.098 49 K HA 0.776 5.096 4.320 -0.000 0.000 0.258 49 K C -0.084 176.419 176.600 -0.162 0.000 0.973 49 K CA -0.285 55.909 56.287 -0.156 0.000 0.898 49 K CB 1.662 34.077 32.500 -0.142 0.000 1.057 49 K HN 0.160 nan 8.250 nan 0.000 0.447 50 S N 1.021 116.527 115.700 -0.324 0.000 2.568 50 S HA 0.503 4.973 4.470 -0.000 0.000 0.293 50 S C -0.148 174.287 174.600 -0.276 0.000 1.089 50 S CA -0.843 57.142 58.200 -0.359 0.000 0.945 50 S CB 1.243 64.161 63.200 -0.471 0.000 1.077 50 S HN 0.304 nan 8.310 nan 0.000 0.485 51 I N 2.273 122.674 120.570 -0.283 0.000 2.529 51 I HA 0.611 4.781 4.170 -0.000 0.000 0.284 51 I C 0.911 177.122 176.117 0.156 0.000 1.082 51 I CA 0.529 61.730 61.300 -0.166 0.000 1.406 51 I CB 0.186 38.005 38.000 -0.301 0.000 1.405 51 I HN 0.863 nan 8.210 nan 0.000 0.548 52 G N 2.442 111.353 108.800 0.184 0.000 2.377 52 G HA2 0.496 4.456 3.960 -0.000 0.000 0.297 52 G HA3 0.496 4.456 3.960 -0.000 0.000 0.297 52 G C -0.089 174.902 174.900 0.152 0.000 1.547 52 G CA 0.186 45.397 45.100 0.186 0.000 0.833 52 G HN 0.982 nan 8.290 nan 0.000 0.583 53 G N -0.337 108.570 108.800 0.178 0.000 2.253 53 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.209 53 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.209 53 G C -0.052 174.939 174.900 0.152 0.000 0.997 53 G CA 0.407 45.628 45.100 0.202 0.000 0.640 53 G HN 0.846 nan 8.290 nan 0.000 0.496 54 D N 0.951 121.430 120.400 0.132 0.000 2.372 54 D HA 0.374 5.013 4.640 -0.000 0.000 0.243 54 D C 1.142 177.496 176.300 0.090 0.000 1.121 54 D CA -0.052 54.014 54.000 0.109 0.000 0.898 54 D CB 1.115 41.989 40.800 0.123 0.000 1.202 54 D HN 0.318 nan 8.370 nan 0.000 0.428 55 I N 1.451 122.060 120.570 0.066 0.000 2.618 55 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 55 I C 0.259 176.437 176.117 0.102 0.000 1.146 55 I CA 0.118 61.449 61.300 0.051 0.000 1.425 55 I CB 0.178 38.188 38.000 0.017 0.000 1.383 55 I HN 0.162 nan 8.210 nan 0.000 0.562 56 F N 6.144 126.076 119.950 -0.030 0.000 2.411 56 F HA 0.206 4.733 4.527 -0.000 0.000 0.352 56 F C 1.276 177.047 175.800 -0.049 0.000 1.123 56 F CA -0.275 57.689 58.000 -0.061 0.000 1.044 56 F CB 1.658 40.615 39.000 -0.072 0.000 1.135 56 F HN 0.556 nan 8.300 nan 0.000 0.461 57 S N 4.476 119.772 115.700 -0.673 0.000 2.356 57 S HA -0.216 4.254 4.470 -0.000 0.000 0.223 57 S C 1.201 175.534 174.600 -0.445 0.000 1.032 57 S CA 1.836 59.752 58.200 -0.474 0.000 1.005 57 S CB -0.532 62.406 63.200 -0.438 0.000 0.867 57 S HN 0.938 nan 8.310 nan 0.000 0.449 58 N N 0.361 118.620 118.700 -0.736 0.000 2.780 58 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 58 N C 0.593 175.978 175.510 -0.208 0.000 1.102 58 N CA 1.031 53.889 53.050 -0.321 0.000 0.697 58 N CB -1.804 36.560 38.487 -0.205 0.000 1.028 58 N HN 0.680 nan 8.380 nan 0.000 0.554 59 R N 0.277 120.632 120.500 -0.243 0.000 2.096 59 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 59 R C 1.303 177.552 176.300 -0.084 0.000 1.127 59 R CA 1.717 57.730 56.100 -0.146 0.000 0.968 59 R CB -0.068 30.140 30.300 -0.152 0.000 0.861 59 R HN 0.557 nan 8.270 nan 0.000 0.440 60 E N -1.006 119.157 120.200 -0.062 0.000 2.347 60 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 60 E C 0.626 177.219 176.600 -0.012 0.000 1.008 60 E CA 0.509 56.902 56.400 -0.013 0.000 0.852 60 E CB 0.192 29.914 29.700 0.037 0.000 0.783 60 E HN 0.647 nan 8.360 nan 0.000 0.505 61 G N 1.819 110.594 108.800 -0.041 0.000 2.221 61 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.265 61 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.265 61 G C 0.802 175.667 174.900 -0.058 0.000 1.041 61 G CA 0.480 45.549 45.100 -0.052 0.000 0.807 61 G HN 0.082 nan 8.290 nan 0.000 0.502 62 K N -0.860 119.511 120.400 -0.049 0.000 2.366 62 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 62 K C 1.412 177.861 176.600 -0.251 0.000 1.044 62 K CA 0.523 56.802 56.287 -0.013 0.000 0.973 62 K CB 0.164 32.821 32.500 0.261 0.000 0.767 62 K HN 0.572 nan 8.250 nan 0.000 0.475 63 L N 1.857 122.773 121.223 -0.512 0.000 2.334 63 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 63 L C -2.274 174.414 176.870 -0.304 0.000 1.020 63 L CA -2.540 51.798 54.840 -0.836 0.000 0.812 63 L CB 0.914 41.920 42.059 -1.755 0.000 1.264 63 L HN -0.231 nan 8.230 nan 0.000 0.439 64 P HA -0.020 nan 4.420 nan 0.000 0.253 64 P C -0.048 177.417 177.300 0.274 0.000 1.170 64 P CA 0.109 63.303 63.100 0.156 0.000 0.806 64 P CB 0.078 31.941 31.700 0.273 0.000 0.775 65 G N 3.720 112.613 108.800 0.154 0.000 2.857 65 G HA2 0.193 4.153 3.960 -0.000 0.000 0.326 65 G HA3 0.193 4.153 3.960 -0.000 0.000 0.326 65 G C -0.156 174.800 174.900 0.093 0.000 0.950 65 G CA -0.481 44.714 45.100 0.160 0.000 1.400 65 G HN 0.333 nan 8.290 nan 0.000 0.473 66 K N 1.534 121.979 120.400 0.075 0.000 2.270 66 K HA 0.265 4.585 4.320 -0.000 0.000 0.276 66 K C 0.857 177.450 176.600 -0.011 0.000 1.023 66 K CA -0.452 55.840 56.287 0.007 0.000 0.955 66 K CB 0.536 33.005 32.500 -0.052 0.000 0.975 66 K HN 0.383 nan 8.250 nan 0.000 0.471 67 S N 2.621 118.312 115.700 -0.016 0.000 2.700 67 S HA 0.346 4.816 4.470 -0.000 0.000 0.321 67 S C 0.803 175.379 174.600 -0.040 0.000 1.161 67 S CA -0.005 58.182 58.200 -0.022 0.000 1.078 67 S CB 0.328 63.519 63.200 -0.016 0.000 1.302 67 S HN 0.960 nan 8.310 nan 0.000 0.540 68 G N 1.789 110.557 108.800 -0.053 0.000 3.134 68 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.195 68 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.195 68 G C 0.252 175.088 174.900 -0.107 0.000 1.054 68 G CA -0.099 44.959 45.100 -0.070 0.000 0.828 68 G HN 0.966 nan 8.290 nan 0.000 0.462 69 S N 0.404 116.016 115.700 -0.146 0.000 2.608 69 S HA 0.617 5.087 4.470 -0.000 0.000 0.261 69 S C 0.176 174.637 174.600 -0.231 0.000 1.314 69 S CA 1.200 59.262 58.200 -0.231 0.000 0.992 69 S CB 1.055 64.053 63.200 -0.337 0.000 0.935 69 S HN 0.519 nan 8.310 nan 0.000 0.564 70 T N 2.310 116.680 114.554 -0.306 0.000 2.863 70 T HA 0.452 4.802 4.350 -0.000 0.000 0.285 70 T C -1.307 173.172 174.700 -0.369 0.000 1.009 70 T CA -0.234 61.729 62.100 -0.229 0.000 0.989 70 T CB 0.473 69.250 68.868 -0.152 0.000 1.004 70 T HN 0.645 nan 8.240 nan 0.000 0.455 71 W N 2.276 123.488 121.300 -0.145 0.000 2.449 71 W HA 0.664 5.324 4.660 -0.000 0.000 0.331 71 W C 0.706 177.097 176.519 -0.214 0.000 1.119 71 W CA -0.729 56.514 57.345 -0.170 0.000 1.240 71 W CB 0.984 30.407 29.460 -0.062 0.000 1.251 71 W HN 0.330 nan 8.180 nan 0.000 0.576 72 R N 1.242 121.623 120.500 -0.197 0.000 2.836 72 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 72 R C -0.809 175.291 176.300 -0.334 0.000 1.010 72 R CA -1.141 54.741 56.100 -0.363 0.000 0.930 72 R CB 2.546 32.458 30.300 -0.646 0.000 1.218 72 R HN 0.601 nan 8.270 nan 0.000 0.473 73 E N 0.340 120.526 120.200 -0.024 0.000 2.378 73 E HA 0.840 5.190 4.350 -0.000 0.000 0.265 73 E C -1.587 175.169 176.600 0.260 0.000 0.932 73 E CA -1.287 55.207 56.400 0.158 0.000 0.795 73 E CB 2.259 32.071 29.700 0.186 0.000 1.296 73 E HN 0.555 nan 8.360 nan 0.000 0.438 74 A N 1.480 124.444 122.820 0.239 0.000 2.566 74 A HA 0.445 4.765 4.320 -0.000 0.000 0.297 74 A C -1.697 175.987 177.584 0.167 0.000 1.059 74 A CA -0.960 51.155 52.037 0.129 0.000 0.691 74 A CB 1.408 20.279 19.000 -0.216 0.000 1.282 74 A HN 0.605 nan 8.150 nan 0.000 0.401 75 D N 1.353 121.886 120.400 0.221 0.000 2.382 75 D HA 0.470 5.110 4.640 -0.000 0.000 0.245 75 D C 0.081 176.477 176.300 0.159 0.000 1.120 75 D CA 0.482 54.568 54.000 0.143 0.000 0.890 75 D CB 0.692 41.520 40.800 0.047 0.000 1.201 75 D HN 0.312 nan 8.370 nan 0.000 0.433 76 I N 2.227 122.795 120.570 -0.004 0.000 2.603 76 I HA 0.204 4.374 4.170 -0.000 0.000 0.300 76 I C 0.504 176.524 176.117 -0.162 0.000 1.017 76 I CA -0.576 60.613 61.300 -0.184 0.000 1.098 76 I CB 1.474 39.059 38.000 -0.690 0.000 1.279 76 I HN 0.366 nan 8.210 nan 0.000 0.437 77 N N 2.588 121.191 118.700 -0.162 0.000 2.776 77 N HA -0.289 4.450 4.740 -0.000 0.000 0.250 77 N C -0.683 174.810 175.510 -0.028 0.000 1.112 77 N CA 0.762 53.745 53.050 -0.112 0.000 0.733 77 N CB -1.625 36.780 38.487 -0.136 0.000 1.097 77 N HN 0.635 nan 8.380 nan 0.000 0.558 78 Y N 0.717 120.952 120.300 -0.108 0.000 2.330 78 Y HA 0.505 5.054 4.550 -0.000 0.000 0.336 78 Y C 1.657 177.495 175.900 -0.104 0.000 1.036 78 Y CA 0.714 58.762 58.100 -0.087 0.000 1.125 78 Y CB 0.984 39.394 38.460 -0.084 0.000 1.194 78 Y HN 0.152 nan 8.280 nan 0.000 0.469 79 T N -0.483 113.567 114.554 -0.840 0.000 3.057 79 T HA 0.306 4.655 4.350 -0.000 0.000 0.254 79 T C 0.090 174.290 174.700 -0.833 0.000 0.965 79 T CA 0.432 62.171 62.100 -0.601 0.000 0.978 79 T CB -0.179 68.501 68.868 -0.313 0.000 1.169 79 T HN 0.655 nan 8.240 nan 0.000 0.489 80 S N -0.601 114.468 115.700 -1.052 0.000 2.587 80 S HA 0.672 5.142 4.470 -0.000 0.000 0.269 80 S C 0.033 174.451 174.600 -0.302 0.000 1.154 80 S CA 0.090 57.944 58.200 -0.576 0.000 0.824 80 S CB 1.249 64.311 63.200 -0.229 0.000 1.118 80 S HN 1.795 nan 8.310 nan 0.000 0.462 81 G N 0.699 109.521 108.800 0.038 0.000 2.548 81 G HA2 0.082 4.042 3.960 -0.000 0.000 0.208 81 G HA3 0.082 4.042 3.960 -0.000 0.000 0.208 81 G C -0.794 174.284 174.900 0.296 0.000 1.308 81 G CA -0.470 44.725 45.100 0.157 0.000 0.924 81 G HN 1.143 nan 8.290 nan 0.000 0.540 82 F N 1.677 121.784 119.950 0.261 0.000 2.450 82 F HA 0.499 5.026 4.527 -0.000 0.000 0.339 82 F C 1.883 177.881 175.800 0.329 0.000 1.146 82 F CA 0.099 58.262 58.000 0.272 0.000 1.267 82 F CB 0.475 39.585 39.000 0.183 0.000 1.178 82 F HN 0.470 nan 8.300 nan 0.000 0.585 83 R N 1.698 122.455 120.500 0.429 0.000 2.640 83 R HA 0.002 4.341 4.340 -0.000 0.000 0.270 83 R C 0.124 176.606 176.300 0.304 0.000 1.024 83 R CA -0.221 56.043 56.100 0.274 0.000 1.085 83 R CB 0.020 30.441 30.300 0.200 0.000 0.963 83 R HN 0.704 nan 8.270 nan 0.000 0.426 84 N N -0.395 118.437 118.700 0.219 0.000 2.443 84 N HA 0.039 4.779 4.740 -0.000 0.000 0.294 84 N C -0.020 175.417 175.510 -0.123 0.000 1.289 84 N CA -0.582 52.533 53.050 0.110 0.000 0.966 84 N CB 0.288 38.831 38.487 0.092 0.000 1.122 84 N HN 0.411 nan 8.380 nan 0.000 0.569 85 S N -2.809 112.712 115.700 -0.298 0.000 2.557 85 S HA 0.199 4.669 4.470 -0.000 0.000 0.223 85 S C -0.807 173.532 174.600 -0.435 0.000 0.969 85 S CA -0.517 57.203 58.200 -0.800 0.000 0.927 85 S CB -0.503 62.313 63.200 -0.640 0.000 0.806 85 S HN 0.476 nan 8.310 nan 0.000 0.489 86 D N 2.801 123.086 120.400 -0.192 0.000 2.232 86 D HA 0.505 5.145 4.640 -0.000 0.000 0.242 86 D C 0.165 176.448 176.300 -0.028 0.000 1.093 86 D CA -0.216 53.764 54.000 -0.033 0.000 0.845 86 D CB 0.866 41.672 40.800 0.009 0.000 1.124 86 D HN 0.053 nan 8.370 nan 0.000 0.467 87 R N 1.470 122.022 120.500 0.087 0.000 2.698 87 R HA 0.541 4.881 4.340 -0.000 0.000 0.275 87 R C -0.724 175.783 176.300 0.345 0.000 1.001 87 R CA -0.851 55.327 56.100 0.129 0.000 0.896 87 R CB 2.184 32.499 30.300 0.025 0.000 1.218 87 R HN 0.464 nan 8.270 nan 0.000 0.462 88 I N 2.306 123.068 120.570 0.320 0.000 2.412 88 I HA 0.326 4.496 4.170 -0.000 0.000 0.296 88 I C -0.925 175.411 176.117 0.365 0.000 0.987 88 I CA -0.879 60.662 61.300 0.402 0.000 1.180 88 I CB 0.929 39.152 38.000 0.371 0.000 1.340 88 I HN 0.241 nan 8.210 nan 0.000 0.455 89 L N 8.661 130.095 121.223 0.351 0.000 2.296 89 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 89 L C -1.107 176.132 176.870 0.615 0.000 1.023 89 L CA -0.621 54.395 54.840 0.294 0.000 0.812 89 L CB 1.157 43.151 42.059 -0.107 0.000 1.223 89 L HN 0.614 nan 8.230 nan 0.000 0.421 90 Y N 0.740 121.332 120.300 0.486 0.000 2.457 90 Y HA 0.660 5.210 4.550 -0.000 0.000 0.343 90 Y C -0.060 175.834 175.900 -0.009 0.000 0.994 90 Y CA -1.205 57.099 58.100 0.340 0.000 1.031 90 Y CB 1.265 39.915 38.460 0.317 0.000 1.246 90 Y HN 0.558 nan 8.280 nan 0.000 0.449 91 S N 1.132 116.548 115.700 -0.473 0.000 2.738 91 S HA 0.392 4.862 4.470 -0.000 0.000 0.284 91 S C 0.654 174.756 174.600 -0.830 0.000 1.146 91 S CA -0.047 57.536 58.200 -1.028 0.000 0.997 91 S CB 1.239 63.478 63.200 -1.601 0.000 1.081 91 S HN 0.750 nan 8.310 nan 0.000 0.553 92 S N 1.407 116.627 115.700 -0.800 0.000 2.400 92 S HA -0.052 4.418 4.470 -0.000 0.000 0.232 92 S C 1.080 175.097 174.600 -0.971 0.000 1.025 92 S CA 1.066 58.794 58.200 -0.786 0.000 0.993 92 S CB -0.638 62.271 63.200 -0.486 0.000 0.808 92 S HN 0.747 nan 8.310 nan 0.000 0.478 93 N N -0.186 118.085 118.700 -0.714 0.000 2.295 93 N HA 0.086 4.826 4.740 -0.000 0.000 0.221 93 N C -0.791 174.527 175.510 -0.321 0.000 1.129 93 N CA -0.034 52.725 53.050 -0.485 0.000 0.836 93 N CB -0.145 38.202 38.487 -0.234 0.000 1.040 93 N HN 0.520 nan 8.380 nan 0.000 0.494 94 W N 0.284 121.579 121.300 -0.008 0.000 4.849 94 W HA -0.210 4.450 4.660 -0.000 0.000 0.358 94 W C -0.004 176.551 176.519 0.061 0.000 1.331 94 W CA -0.247 57.136 57.345 0.062 0.000 0.844 94 W CB -2.036 27.484 29.460 0.100 0.000 2.434 94 W HN 0.149 nan 8.180 nan 0.000 1.458 95 L N 2.216 123.491 121.223 0.086 0.000 2.410 95 L HA 0.252 4.592 4.340 -0.000 0.000 0.273 95 L C 0.571 177.635 176.870 0.322 0.000 1.144 95 L CA -0.053 54.886 54.840 0.165 0.000 0.863 95 L CB 0.179 42.324 42.059 0.144 0.000 1.140 95 L HN -0.079 nan 8.230 nan 0.000 0.463 96 I N 5.388 126.128 120.570 0.284 0.000 2.433 96 I HA 0.350 4.520 4.170 -0.000 0.000 0.292 96 I C -0.602 175.621 176.117 0.176 0.000 1.001 96 I CA -0.477 61.023 61.300 0.332 0.000 1.119 96 I CB 1.436 39.584 38.000 0.245 0.000 1.289 96 I HN 0.480 nan 8.210 nan 0.000 0.438 97 Y N 4.243 124.687 120.300 0.240 0.000 2.602 97 Y HA 0.565 5.115 4.550 0.000 0.000 0.342 97 Y C 0.049 176.016 175.900 0.112 0.000 1.029 97 Y CA -0.746 57.421 58.100 0.112 0.000 1.080 97 Y CB 2.319 40.753 38.460 -0.043 0.000 1.284 97 Y HN 0.483 nan 8.280 nan 0.000 0.485 98 K N -0.392 120.139 120.400 0.218 0.000 2.477 98 K HA 0.784 5.104 4.320 -0.000 0.000 0.255 98 K C -1.568 175.132 176.600 0.167 0.000 0.952 98 K CA -0.867 55.466 56.287 0.077 0.000 0.826 98 K CB 2.437 34.594 32.500 -0.572 0.000 1.331 98 K HN 0.551 nan 8.250 nan 0.000 0.437 99 T N 0.138 114.779 114.554 0.146 0.000 2.916 99 T HA 0.330 4.680 4.350 -0.000 0.000 0.298 99 T C -0.132 174.561 174.700 -0.013 0.000 1.031 99 T CA -0.335 61.761 62.100 -0.007 0.000 0.993 99 T CB 1.450 70.222 68.868 -0.160 0.000 1.045 99 T HN 0.787 nan 8.240 nan 0.000 0.454 100 T N -0.101 114.409 114.554 -0.073 0.000 3.091 100 T HA 0.272 4.621 4.350 -0.000 0.000 0.277 100 T C -0.009 174.631 174.700 -0.099 0.000 0.996 100 T CA -0.110 61.978 62.100 -0.021 0.000 0.897 100 T CB -0.054 68.827 68.868 0.022 0.000 1.109 100 T HN 0.625 nan 8.240 nan 0.000 0.534 101 D N -0.239 120.065 120.400 -0.160 0.000 2.908 101 D HA 0.138 4.778 4.640 -0.000 0.000 0.361 101 D C -0.343 175.908 176.300 -0.082 0.000 1.416 101 D CA -0.736 53.199 54.000 -0.109 0.000 0.796 101 D CB -1.419 39.337 40.800 -0.073 0.000 1.185 101 D HN 0.423 nan 8.370 nan 0.000 0.451 102 H N 0.189 119.113 119.070 -0.245 0.000 2.680 102 H HA -0.238 4.318 4.556 0.000 0.000 0.328 102 H C -0.367 174.803 175.328 -0.263 0.000 1.139 102 H CA 0.859 56.701 56.048 -0.344 0.000 1.124 102 H CB -2.037 27.672 29.762 -0.089 0.000 1.584 102 H HN 0.306 nan 8.280 nan 0.000 0.410 103 Y N -3.393 116.832 120.300 -0.125 0.000 4.538 103 Y HA -0.428 4.122 4.550 -0.000 0.000 0.225 103 Y C 1.731 177.369 175.900 -0.437 0.000 1.074 103 Y CA 1.237 59.134 58.100 -0.338 0.000 1.942 103 Y CB -2.093 36.455 38.460 0.148 0.000 1.618 103 Y HN 0.632 nan 8.280 nan 0.000 0.642 104 Q N 0.291 119.950 119.800 -0.235 0.000 2.020 104 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 104 Q C 1.077 176.900 176.000 -0.295 0.000 0.974 104 Q CA 1.662 57.367 55.803 -0.164 0.000 0.829 104 Q CB 0.198 28.890 28.738 -0.077 0.000 0.894 104 Q HN 0.629 nan 8.270 nan 0.000 0.433 105 T N -1.921 112.383 114.554 -0.417 0.000 2.900 105 T HA 0.635 4.985 4.350 -0.000 0.000 0.295 105 T C -0.862 173.538 174.700 -0.500 0.000 1.044 105 T CA -0.799 61.094 62.100 -0.344 0.000 0.995 105 T CB 1.291 70.076 68.868 -0.140 0.000 1.072 105 T HN -0.066 nan 8.240 nan 0.000 0.473 106 F N 0.367 120.319 119.950 0.003 0.000 2.563 106 F HA 0.703 5.230 4.527 -0.000 0.000 0.316 106 F C 0.387 176.257 175.800 0.118 0.000 1.076 106 F CA -0.750 57.271 58.000 0.035 0.000 0.921 106 F CB 2.792 41.769 39.000 -0.037 0.000 1.209 106 F HN 0.643 nan 8.300 nan 0.000 0.462 107 T N 1.935 116.692 114.554 0.338 0.000 2.841 107 T HA 0.234 4.584 4.350 -0.000 0.000 0.285 107 T C -0.673 174.026 174.700 -0.000 0.000 0.991 107 T CA -0.982 61.211 62.100 0.154 0.000 0.966 107 T CB 1.592 70.457 68.868 -0.005 0.000 0.962 107 T HN 0.414 nan 8.240 nan 0.000 0.438 108 K N 3.390 123.625 120.400 -0.275 0.000 2.368 108 K HA 0.237 4.557 4.320 -0.000 0.000 0.282 108 K C 0.645 177.044 176.600 -0.334 0.000 1.035 108 K CA -0.094 55.733 56.287 -0.767 0.000 0.973 108 K CB 0.312 32.384 32.500 -0.714 0.000 0.957 108 K HN 0.764 nan 8.250 nan 0.000 0.474 109 I N 0.127 120.540 120.570 -0.262 0.000 4.456 109 I HA 0.254 4.424 4.170 -0.000 0.000 0.329 109 I C 0.352 176.430 176.117 -0.065 0.000 1.313 109 I CA -0.574 60.652 61.300 -0.123 0.000 1.205 109 I CB 0.390 38.340 38.000 -0.083 0.000 1.179 109 I HN 0.245 nan 8.210 nan 0.000 0.419 110 R N 0.000 120.465 120.500 -0.059 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 110 R CB 0.000 30.333 30.300 0.055 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535