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 3oi0_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 R N -0.676 119.931 120.500 0.177 0.000 2.781 2 R HA 0.740 5.080 4.340 0.000 0.000 0.268 2 R C -1.155 175.198 176.300 0.089 0.000 1.047 2 R CA -1.036 55.109 56.100 0.075 0.000 0.925 2 R CB 2.679 32.945 30.300 -0.057 0.000 1.246 2 R HN 0.567 nan 8.270 nan 0.000 0.456 3 R N 0.934 121.352 120.500 -0.136 0.000 2.460 3 R HA 0.431 4.771 4.340 0.000 0.000 0.303 3 R C -1.506 174.638 176.300 -0.260 0.000 0.968 3 R CA -0.302 55.763 56.100 -0.059 0.000 0.889 3 R CB 0.867 31.147 30.300 -0.034 0.000 1.123 3 R HN 0.536 nan 8.270 nan 0.000 0.455 4 Y N 1.502 121.771 120.300 -0.052 0.000 2.361 4 Y HA 0.191 4.741 4.550 0.000 0.000 0.328 4 Y C -0.567 175.225 175.900 -0.180 0.000 1.044 4 Y CA -0.844 57.205 58.100 -0.085 0.000 1.085 4 Y CB 2.265 40.671 38.460 -0.091 0.000 1.194 4 Y HN 0.508 nan 8.280 nan 0.000 0.438 5 E N 3.231 123.402 120.200 -0.049 0.000 1.892 5 E HA 0.237 4.587 4.350 0.000 0.000 0.271 5 E C -0.420 175.977 176.600 -0.339 0.000 1.146 5 E CA -0.408 55.800 56.400 -0.321 0.000 1.096 5 E CB 0.499 30.237 29.700 0.063 0.000 1.155 5 E HN 0.330 nan 8.360 nan 0.000 0.458 6 V N 2.957 122.650 119.914 -0.368 0.000 3.061 6 V HA -0.108 4.012 4.120 0.000 0.000 0.306 6 V C 0.593 176.564 176.094 -0.205 0.000 1.118 6 V CA 0.327 62.479 62.300 -0.246 0.000 1.231 6 V CB 0.197 31.858 31.823 -0.271 0.000 0.956 6 V HN 0.654 nan 8.190 nan 0.000 0.499 7 N N 2.856 121.522 118.700 -0.057 0.000 2.277 7 N HA 0.688 5.428 4.740 0.000 0.000 0.286 7 N C -1.295 174.230 175.510 0.024 0.000 1.140 7 N CA -0.509 52.584 53.050 0.071 0.000 0.799 7 N CB 2.802 41.384 38.487 0.158 0.000 1.596 7 N HN 0.482 nan 8.380 nan 0.000 0.473 8 I N 0.817 121.413 120.570 0.044 0.000 2.722 8 I HA 0.336 4.506 4.170 0.000 0.000 0.292 8 I C -1.107 174.936 176.117 -0.124 0.000 1.267 8 I CA -0.896 60.386 61.300 -0.030 0.000 1.036 8 I CB 2.632 40.624 38.000 -0.015 0.000 1.281 8 I HN 0.049 nan 8.210 nan 0.000 0.423 9 V N 6.016 125.815 119.914 -0.192 0.000 2.447 9 V HA 0.429 4.549 4.120 0.000 0.000 0.292 9 V C -0.447 175.548 176.094 -0.165 0.000 1.021 9 V CA -0.411 61.671 62.300 -0.364 0.000 0.850 9 V CB 1.602 33.081 31.823 -0.573 0.000 1.005 9 V HN 0.378 nan 8.190 nan 0.000 0.426 10 L N 2.752 123.937 121.223 -0.064 0.000 2.358 10 L HA 0.548 4.888 4.340 0.000 0.000 0.268 10 L C 0.708 177.589 176.870 0.019 0.000 1.032 10 L CA -0.544 54.294 54.840 -0.002 0.000 0.805 10 L CB 0.633 42.709 42.059 0.028 0.000 1.253 10 L HN 0.528 nan 8.230 nan 0.000 0.452 11 N N 2.708 121.407 118.700 -0.002 0.000 2.315 11 N HA -0.049 4.691 4.740 0.000 0.000 0.270 11 N C -1.784 173.744 175.510 0.031 0.000 1.329 11 N CA -0.799 52.254 53.050 0.006 0.000 0.860 11 N CB 0.772 39.252 38.487 -0.012 0.000 1.095 11 N HN 0.348 nan 8.380 nan 0.000 0.487 12 P HA -0.138 nan 4.420 nan 0.000 0.210 12 P C -0.098 177.241 177.300 0.065 0.000 1.189 12 P CA 1.135 64.310 63.100 0.125 0.000 0.920 12 P CB 0.003 31.771 31.700 0.112 0.000 0.782 13 N N 0.940 119.664 118.700 0.041 0.000 2.797 13 N HA 0.064 4.804 4.740 0.000 0.000 0.317 13 N C 0.209 175.714 175.510 -0.008 0.000 1.198 13 N CA 0.708 53.770 53.050 0.020 0.000 1.176 13 N CB -1.054 37.444 38.487 0.019 0.000 1.446 13 N HN 0.284 nan 8.380 nan 0.000 0.523 14 L N -0.123 121.080 121.223 -0.033 0.000 2.235 14 L HA 0.483 4.823 4.340 0.000 0.000 0.260 14 L C -0.003 176.826 176.870 -0.069 0.000 1.025 14 L CA -1.218 53.582 54.840 -0.066 0.000 0.836 14 L CB 1.401 43.386 42.059 -0.123 0.000 1.395 14 L HN 0.179 nan 8.230 nan 0.000 0.443 15 D N -1.829 118.527 120.400 -0.073 0.000 2.272 15 D HA 0.155 4.795 4.640 0.000 0.000 0.247 15 D C 0.055 176.301 176.300 -0.090 0.000 0.990 15 D CA -0.733 53.230 54.000 -0.062 0.000 0.931 15 D CB 0.668 41.446 40.800 -0.038 0.000 1.195 15 D HN 0.391 nan 8.370 nan 0.000 0.477 16 Q N 0.381 120.141 119.800 -0.067 0.000 2.594 16 Q HA -0.031 4.309 4.340 0.000 0.000 0.219 16 Q C 0.134 176.104 176.000 -0.050 0.000 0.980 16 Q CA 0.616 56.380 55.803 -0.065 0.000 0.962 16 Q CB -0.312 28.412 28.738 -0.023 0.000 0.987 16 Q HN 0.393 nan 8.270 nan 0.000 0.553 17 S N 0.505 116.175 115.700 -0.050 0.000 2.655 17 S HA 0.010 4.480 4.470 0.000 0.000 0.231 17 S C 1.777 176.352 174.600 -0.042 0.000 1.044 17 S CA 0.168 58.346 58.200 -0.036 0.000 0.910 17 S CB 0.159 63.343 63.200 -0.026 0.000 0.833 17 S HN 0.351 nan 8.310 nan 0.000 0.581 18 Q N 1.408 121.178 119.800 -0.050 0.000 2.050 18 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 18 Q C 2.217 178.175 176.000 -0.069 0.000 0.980 18 Q CA 1.209 56.981 55.803 -0.051 0.000 0.840 18 Q CB -0.447 28.260 28.738 -0.051 0.000 0.898 18 Q HN 0.376 nan 8.270 nan 0.000 0.424 19 L N 0.540 121.695 121.223 -0.113 0.000 2.064 19 L HA -0.305 4.035 4.340 0.000 0.000 0.216 19 L C 2.241 179.053 176.870 -0.097 0.000 1.077 19 L CA 1.677 56.415 54.840 -0.170 0.000 0.766 19 L CB -0.343 41.527 42.059 -0.315 0.000 0.890 19 L HN 0.266 nan 8.230 nan 0.000 0.435 20 A N -0.856 121.925 122.820 -0.065 0.000 1.968 20 A HA -0.121 4.199 4.320 0.000 0.000 0.217 20 A C 2.003 179.581 177.584 -0.010 0.000 1.169 20 A CA 1.140 53.163 52.037 -0.023 0.000 0.638 20 A CB -0.494 18.497 19.000 -0.016 0.000 0.812 20 A HN 0.393 nan 8.150 nan 0.000 0.446 21 L N 0.425 121.635 121.223 -0.021 0.000 1.970 21 L HA -0.176 4.164 4.340 0.000 0.000 0.212 21 L C 2.533 179.398 176.870 -0.009 0.000 1.071 21 L CA 1.945 56.776 54.840 -0.015 0.000 0.751 21 L CB -1.589 40.458 42.059 -0.021 0.000 0.889 21 L HN 0.419 nan 8.230 nan 0.000 0.432 22 E N -0.058 120.134 120.200 -0.015 0.000 2.097 22 E HA -0.238 4.112 4.350 0.000 0.000 0.196 22 E C 2.121 178.731 176.600 0.017 0.000 1.000 22 E CA 0.944 57.340 56.400 -0.006 0.000 0.804 22 E CB -0.214 29.478 29.700 -0.014 0.000 0.740 22 E HN 0.486 nan 8.360 nan 0.000 0.454 23 K N 0.721 121.142 120.400 0.034 0.000 2.059 23 K HA -0.245 4.075 4.320 0.000 0.000 0.212 23 K C 2.207 178.850 176.600 0.071 0.000 1.050 23 K CA 1.577 57.913 56.287 0.081 0.000 0.927 23 K CB -0.309 32.237 32.500 0.078 0.000 0.714 23 K HN 0.260 nan 8.250 nan 0.000 0.447 24 E N 0.907 121.129 120.200 0.038 0.000 2.035 24 E HA -0.253 4.097 4.350 0.000 0.000 0.204 24 E C 2.021 178.631 176.600 0.017 0.000 1.025 24 E CA 1.750 58.165 56.400 0.025 0.000 0.835 24 E CB -0.037 29.668 29.700 0.008 0.000 0.764 24 E HN 0.107 nan 8.360 nan 0.000 0.457 25 I N 1.317 121.887 120.570 0.002 0.000 2.113 25 I HA -0.332 3.838 4.170 0.000 0.000 0.242 25 I C 2.693 178.796 176.117 -0.024 0.000 1.064 25 I CA 1.469 62.758 61.300 -0.017 0.000 1.320 25 I CB -1.320 36.667 38.000 -0.022 0.000 1.028 25 I HN 0.354 nan 8.210 nan 0.000 0.406 26 I N 0.443 121.003 120.570 -0.017 0.000 2.118 26 I HA -0.351 3.819 4.170 0.000 0.000 0.241 26 I C 2.777 178.871 176.117 -0.037 0.000 1.070 26 I CA 1.459 62.727 61.300 -0.052 0.000 1.327 26 I CB -0.681 37.283 38.000 -0.059 0.000 1.034 26 I HN 0.343 nan 8.210 nan 0.000 0.405 27 Q N 0.778 120.609 119.800 0.051 0.000 2.077 27 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 27 Q C 2.341 178.355 176.000 0.024 0.000 0.989 27 Q CA 1.803 57.662 55.803 0.094 0.000 0.853 27 Q CB -0.498 28.309 28.738 0.115 0.000 0.907 27 Q HN 0.555 nan 8.270 nan 0.000 0.418 28 R N 0.388 120.885 120.500 -0.005 0.000 2.081 28 R HA -0.109 4.231 4.340 0.000 0.000 0.235 28 R C 2.380 178.634 176.300 -0.077 0.000 1.131 28 R CA 1.237 57.315 56.100 -0.038 0.000 0.960 28 R CB -0.512 29.761 30.300 -0.045 0.000 0.856 28 R HN 0.284 nan 8.270 nan 0.000 0.436 29 A N 1.775 124.543 122.820 -0.087 0.000 1.837 29 A HA -0.214 4.106 4.320 0.000 0.000 0.216 29 A C 2.216 179.743 177.584 -0.095 0.000 1.210 29 A CA 1.993 53.956 52.037 -0.123 0.000 0.632 29 A CB -1.081 17.869 19.000 -0.083 0.000 0.843 29 A HN 0.345 nan 8.150 nan 0.000 0.448 30 L N -1.785 119.403 121.223 -0.058 0.000 2.197 30 L HA -0.201 4.139 4.340 0.000 0.000 0.215 30 L C 2.280 179.143 176.870 -0.012 0.000 1.095 30 L CA 2.351 57.173 54.840 -0.030 0.000 0.764 30 L CB -0.874 41.136 42.059 -0.080 0.000 0.897 30 L HN 0.555 nan 8.230 nan 0.000 0.436 31 E N 1.183 121.367 120.200 -0.027 0.000 2.028 31 E HA -0.211 4.139 4.350 0.000 0.000 0.191 31 E C 1.987 178.559 176.600 -0.048 0.000 0.988 31 E CA 1.611 57.998 56.400 -0.022 0.000 0.799 31 E CB -0.049 29.639 29.700 -0.019 0.000 0.755 31 E HN 0.639 nan 8.360 nan 0.000 0.447 32 N N -0.814 117.816 118.700 -0.116 0.000 2.104 32 N HA -0.188 4.552 4.740 0.000 0.000 0.190 32 N C 1.239 176.654 175.510 -0.159 0.000 1.024 32 N CA 1.253 54.187 53.050 -0.194 0.000 0.853 32 N CB -0.115 38.159 38.487 -0.355 0.000 1.008 32 N HN 0.238 nan 8.380 nan 0.000 0.424 33 Y N -0.177 120.091 120.300 -0.053 0.000 2.490 33 Y HA 0.177 4.727 4.550 0.000 0.000 0.281 33 Y C 1.153 177.015 175.900 -0.064 0.000 1.174 33 Y CA -0.336 57.727 58.100 -0.063 0.000 1.295 33 Y CB 0.527 38.937 38.460 -0.085 0.000 1.062 33 Y HN 0.077 nan 8.280 nan 0.000 0.522 34 G N 1.033 109.877 108.800 0.073 0.000 2.414 34 G HA2 -0.098 3.862 3.960 0.000 0.000 0.256 34 G HA3 -0.098 3.862 3.960 0.000 0.000 0.256 34 G C -0.374 174.536 174.900 0.016 0.000 1.128 34 G CA -0.055 45.066 45.100 0.035 0.000 0.944 34 G HN 0.494 nan 8.290 nan 0.000 0.500 35 A N 1.019 123.845 122.820 0.010 0.000 2.322 35 A HA 0.732 5.052 4.320 0.000 0.000 0.327 35 A C 0.743 178.340 177.584 0.022 0.000 1.394 35 A CA -0.264 51.772 52.037 -0.002 0.000 0.921 35 A CB 0.340 19.322 19.000 -0.030 0.000 1.153 35 A HN 0.862 nan 8.150 nan 0.000 0.523 36 R N 3.687 124.205 120.500 0.029 0.000 2.402 36 R HA 0.241 4.581 4.340 0.000 0.000 0.331 36 R C -0.620 175.712 176.300 0.053 0.000 1.040 36 R CA -0.057 56.067 56.100 0.040 0.000 0.980 36 R CB -0.113 30.210 30.300 0.038 0.000 0.967 36 R HN 0.427 nan 8.270 nan 0.000 0.440 37 V N 4.821 124.776 119.914 0.068 0.000 2.999 37 V HA -0.046 4.074 4.120 0.000 0.000 0.307 37 V C 0.906 177.044 176.094 0.075 0.000 1.084 37 V CA 0.574 62.928 62.300 0.089 0.000 1.155 37 V CB 1.324 33.219 31.823 0.120 0.000 0.975 37 V HN 0.899 nan 8.190 nan 0.000 0.490 38 E N 1.842 122.094 120.200 0.085 0.000 3.722 38 E HA 0.325 4.675 4.350 0.000 0.000 0.276 38 E C 0.107 176.779 176.600 0.121 0.000 0.942 38 E CA -0.851 55.605 56.400 0.093 0.000 1.088 38 E CB 0.307 30.067 29.700 0.100 0.000 2.828 38 E HN 0.523 nan 8.360 nan 0.000 0.539 39 K N 0.801 121.318 120.400 0.195 0.000 2.213 39 K HA 0.237 4.557 4.320 0.000 0.000 0.243 39 K C -0.572 176.189 176.600 0.269 0.000 1.085 39 K CA 0.330 56.779 56.287 0.269 0.000 0.818 39 K CB 0.567 33.333 32.500 0.443 0.000 1.106 39 K HN 0.132 nan 8.250 nan 0.000 0.520 40 V N 1.404 121.496 119.914 0.297 0.000 4.730 40 V HA -0.009 4.111 4.120 0.000 0.000 0.236 40 V C -2.045 174.106 176.094 0.095 0.000 1.105 40 V CA -0.354 62.044 62.300 0.164 0.000 1.288 40 V CB 0.463 32.188 31.823 -0.163 0.000 0.671 40 V HN 0.778 nan 8.190 nan 0.000 0.464 41 E N 4.161 124.469 120.200 0.179 0.000 2.373 41 E HA 0.260 4.610 4.350 0.000 0.000 0.233 41 E C -0.033 176.592 176.600 0.040 0.000 1.035 41 E CA -0.297 56.118 56.400 0.025 0.000 0.930 41 E CB 1.292 30.917 29.700 -0.125 0.000 1.278 41 E HN 0.767 nan 8.360 nan 0.000 0.452 42 E N 2.723 122.944 120.200 0.034 0.000 2.406 42 E HA -0.097 4.253 4.350 0.000 0.000 0.247 42 E C 0.160 176.755 176.600 -0.009 0.000 1.160 42 E CA -0.059 56.371 56.400 0.051 0.000 0.950 42 E CB 0.299 30.041 29.700 0.071 0.000 0.993 42 E HN 0.417 nan 8.360 nan 0.000 0.472 43 L N 4.548 125.750 121.223 -0.034 0.000 2.591 43 L HA 0.218 4.558 4.340 0.000 0.000 0.228 43 L C 1.238 177.988 176.870 -0.200 0.000 1.133 43 L CA 1.098 55.874 54.840 -0.106 0.000 0.880 43 L CB -0.420 41.560 42.059 -0.132 0.000 1.033 43 L HN 0.911 nan 8.230 nan 0.000 0.450 44 G N -0.177 108.410 108.800 -0.355 0.000 2.564 44 G HA2 -0.365 3.595 3.960 0.000 0.000 0.273 44 G HA3 -0.365 3.595 3.960 0.000 0.000 0.273 44 G C 0.043 174.444 174.900 -0.831 0.000 1.242 44 G CA 0.157 44.698 45.100 -0.930 0.000 0.951 44 G HN 0.233 nan 8.290 nan 0.000 0.564 45 L N 0.271 121.180 121.223 -0.523 0.000 2.473 45 L HA 0.663 5.003 4.340 0.000 0.000 0.265 45 L C 1.039 177.863 176.870 -0.076 0.000 1.243 45 L CA 0.461 55.243 54.840 -0.097 0.000 0.822 45 L CB 0.312 42.416 42.059 0.075 0.000 1.101 45 L HN 0.867 nan 8.230 nan 0.000 0.507 46 R N 1.080 121.578 120.500 -0.002 0.000 2.728 46 R HA 0.258 4.598 4.340 0.000 0.000 0.259 46 R C -1.392 174.895 176.300 -0.023 0.000 1.057 46 R CA -0.894 55.144 56.100 -0.104 0.000 0.908 46 R CB 1.410 31.494 30.300 -0.359 0.000 1.259 46 R HN 0.673 nan 8.270 nan 0.000 0.472 47 R N 1.993 122.464 120.500 -0.047 0.000 2.543 47 R HA 0.338 4.678 4.340 0.000 0.000 0.277 47 R C 0.033 176.306 176.300 -0.045 0.000 1.074 47 R CA -0.022 56.063 56.100 -0.025 0.000 1.076 47 R CB 0.480 30.763 30.300 -0.028 0.000 0.993 47 R HN 0.301 nan 8.270 nan 0.000 0.459 48 L N 1.492 122.693 121.223 -0.037 0.000 2.344 48 L HA 0.326 4.666 4.340 0.000 0.000 0.272 48 L C 1.373 178.162 176.870 -0.136 0.000 1.035 48 L CA -0.469 54.310 54.840 -0.101 0.000 0.807 48 L CB 1.602 43.582 42.059 -0.131 0.000 1.237 48 L HN 0.772 nan 8.230 nan 0.000 0.442 49 A N 2.210 124.907 122.820 -0.205 0.000 1.883 49 A HA -0.133 4.187 4.320 0.000 0.000 0.217 49 A C 0.356 177.941 177.584 0.003 0.000 1.186 49 A CA 1.641 53.631 52.037 -0.078 0.000 0.624 49 A CB -0.464 18.551 19.000 0.024 0.000 0.822 49 A HN 0.685 nan 8.150 nan 0.000 0.444 50 Y N -3.695 116.632 120.300 0.045 0.000 2.524 50 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 50 Y C -3.034 172.892 175.900 0.044 0.000 1.005 50 Y CA -3.744 54.379 58.100 0.039 0.000 1.025 50 Y CB 0.485 38.965 38.460 0.034 0.000 1.275 50 Y HN -0.119 nan 8.280 nan 0.000 0.460 51 P HA 0.048 nan 4.420 nan 0.000 0.254 51 P C -0.275 177.123 177.300 0.163 0.000 1.186 51 P CA 0.675 63.847 63.100 0.120 0.000 0.868 51 P CB 0.326 32.087 31.700 0.103 0.000 0.856 52 I N 2.887 123.511 120.570 0.090 0.000 2.294 52 I HA 0.152 4.322 4.170 0.000 0.000 0.295 52 I C 0.881 177.039 176.117 0.068 0.000 1.098 52 I CA -0.125 61.237 61.300 0.103 0.000 1.277 52 I CB -0.033 37.993 38.000 0.042 0.000 1.434 52 I HN 0.492 nan 8.210 nan 0.000 0.498 53 A N 5.928 128.793 122.820 0.074 0.000 2.800 53 A HA -0.229 4.091 4.320 0.000 0.000 0.292 53 A C 1.273 178.883 177.584 0.043 0.000 1.474 53 A CA 1.016 53.082 52.037 0.049 0.000 0.744 53 A CB -1.249 17.771 19.000 0.033 0.000 1.044 53 A HN 0.854 nan 8.150 nan 0.000 0.489 54 K N -1.460 118.971 120.400 0.052 0.000 6.211 54 K HA -0.192 4.128 4.320 0.000 0.000 0.464 54 K C -0.033 176.593 176.600 0.044 0.000 0.365 54 K CA 1.830 58.144 56.287 0.045 0.000 1.948 54 K CB -1.838 30.682 32.500 0.033 0.000 0.668 54 K HN 0.907 nan 8.250 nan 0.000 0.711 55 D N 3.241 123.665 120.400 0.040 0.000 2.401 55 D HA 0.050 4.690 4.640 0.000 0.000 0.254 55 D C -1.417 174.906 176.300 0.037 0.000 1.192 55 D CA -0.841 53.181 54.000 0.038 0.000 0.885 55 D CB 0.968 41.790 40.800 0.037 0.000 1.147 55 D HN 0.121 nan 8.370 nan 0.000 0.478 56 P HA -0.051 nan 4.420 nan 0.000 0.245 56 P C -0.071 177.244 177.300 0.026 0.000 1.212 56 P CA 0.660 63.775 63.100 0.024 0.000 0.774 56 P CB 0.655 32.370 31.700 0.026 0.000 0.999 57 Q N -0.522 119.306 119.800 0.048 0.000 2.306 57 Q HA 0.722 5.062 4.340 0.000 0.000 0.269 57 Q C -0.062 176.005 176.000 0.113 0.000 1.053 57 Q CA -0.956 54.895 55.803 0.080 0.000 0.879 57 Q CB 2.238 31.025 28.738 0.082 0.000 1.344 57 Q HN -0.049 nan 8.270 nan 0.000 0.464 58 G N 0.208 109.124 108.800 0.193 0.000 2.733 58 G HA2 0.327 4.287 3.960 0.000 0.000 0.297 58 G HA3 0.327 4.287 3.960 0.000 0.000 0.297 58 G C -2.347 172.717 174.900 0.273 0.000 1.452 58 G CA -0.508 44.700 45.100 0.178 0.000 0.940 58 G HN 0.400 nan 8.290 nan 0.000 0.547 59 Y N 0.983 121.286 120.300 0.004 0.000 2.327 59 Y HA 0.675 5.225 4.550 0.000 0.000 0.336 59 Y C -0.610 175.255 175.900 -0.059 0.000 1.035 59 Y CA -0.374 57.775 58.100 0.082 0.000 1.165 59 Y CB 0.930 39.416 38.460 0.042 0.000 1.181 59 Y HN 0.345 nan 8.280 nan 0.000 0.494 60 F N 5.756 125.624 119.950 -0.137 0.000 2.458 60 F HA 0.557 5.084 4.527 0.000 0.000 0.336 60 F C -0.970 174.874 175.800 0.073 0.000 1.114 60 F CA -0.733 57.268 58.000 0.001 0.000 0.987 60 F CB 1.082 40.061 39.000 -0.035 0.000 1.130 60 F HN 0.222 nan 8.300 nan 0.000 0.458 61 L N 1.613 123.034 121.223 0.330 0.000 2.257 61 L HA 0.626 4.966 4.340 0.000 0.000 0.257 61 L C -1.652 175.541 176.870 0.538 0.000 1.033 61 L CA -1.165 53.918 54.840 0.406 0.000 0.835 61 L CB 2.022 44.387 42.059 0.511 0.000 1.398 61 L HN 0.730 nan 8.230 nan 0.000 0.429 62 W N 1.156 122.674 121.300 0.363 0.000 3.330 62 W HA 0.400 5.060 4.660 0.000 0.000 0.306 62 W C -2.131 174.618 176.519 0.383 0.000 1.100 62 W CA -0.455 57.090 57.345 0.334 0.000 1.250 62 W CB 0.507 30.075 29.460 0.180 0.000 1.026 62 W HN 0.333 nan 8.180 nan 0.000 0.356 63 Y N 5.007 125.140 120.300 -0.277 0.000 2.402 63 Y HA 0.261 4.811 4.550 0.000 0.000 0.332 63 Y C 0.721 176.211 175.900 -0.685 0.000 0.960 63 Y CA -1.363 56.572 58.100 -0.275 0.000 1.228 63 Y CB 1.440 39.832 38.460 -0.113 0.000 1.120 63 Y HN 0.287 nan 8.280 nan 0.000 0.491 64 Q N 4.132 123.482 119.800 -0.750 0.000 2.274 64 Q HA 0.321 4.661 4.340 0.000 0.000 0.280 64 Q C -0.803 175.138 176.000 -0.099 0.000 1.047 64 Q CA -0.227 55.292 55.803 -0.472 0.000 0.907 64 Q CB 0.735 29.442 28.738 -0.052 0.000 1.171 64 Q HN 0.656 nan 8.270 nan 0.000 0.381 65 V N 0.631 120.516 119.914 -0.047 0.000 3.114 65 V HA 0.619 4.739 4.120 0.000 0.000 0.308 65 V C -1.298 174.851 176.094 0.093 0.000 1.168 65 V CA -1.039 61.276 62.300 0.025 0.000 1.015 65 V CB 2.015 33.831 31.823 -0.012 0.000 1.050 65 V HN 0.891 nan 8.190 nan 0.000 0.433 66 E N 3.660 123.909 120.200 0.082 0.000 2.182 66 E HA 0.720 5.070 4.350 0.000 0.000 0.258 66 E C -0.792 175.852 176.600 0.073 0.000 0.879 66 E CA -0.702 55.769 56.400 0.119 0.000 0.754 66 E CB 1.572 31.324 29.700 0.087 0.000 1.162 66 E HN 0.949 nan 8.360 nan 0.000 0.419 67 M N 2.394 122.037 119.600 0.071 0.000 2.667 67 M HA 0.702 5.182 4.480 0.000 0.000 0.286 67 M C -2.749 173.553 176.300 0.003 0.000 1.270 67 M CA -2.363 52.923 55.300 -0.024 0.000 0.826 67 M CB 2.360 34.868 32.600 -0.154 0.000 1.743 67 M HN 0.042 nan 8.290 nan 0.000 0.460 68 P HA 0.046 nan 4.420 nan 0.000 0.268 68 P C -0.057 177.222 177.300 -0.034 0.000 1.204 68 P CA 0.190 63.286 63.100 -0.007 0.000 0.768 68 P CB 0.459 32.150 31.700 -0.016 0.000 0.842 69 E N 4.340 124.560 120.200 0.032 0.000 2.038 69 E HA -0.266 4.084 4.350 0.000 0.000 0.195 69 E C 0.893 177.479 176.600 -0.024 0.000 1.000 69 E CA 2.112 58.551 56.400 0.065 0.000 0.803 69 E CB -1.459 28.299 29.700 0.097 0.000 0.750 69 E HN 0.540 nan 8.360 nan 0.000 0.448 70 D N 1.346 121.724 120.400 -0.037 0.000 2.106 70 D HA -0.209 4.431 4.640 0.000 0.000 0.191 70 D C 2.004 178.225 176.300 -0.132 0.000 0.997 70 D CA 1.493 55.454 54.000 -0.065 0.000 0.834 70 D CB -0.539 40.230 40.800 -0.051 0.000 0.956 70 D HN 0.116 nan 8.370 nan 0.000 0.448 71 R N 0.091 120.486 120.500 -0.176 0.000 2.339 71 R HA 0.077 4.417 4.340 0.000 0.000 0.199 71 R C 1.984 178.049 176.300 -0.392 0.000 1.018 71 R CA -0.046 55.863 56.100 -0.318 0.000 1.036 71 R CB -0.091 30.017 30.300 -0.320 0.000 0.899 71 R HN 0.177 nan 8.270 nan 0.000 0.473 72 V N 1.257 120.990 119.914 -0.302 0.000 2.295 72 V HA -0.276 3.844 4.120 0.000 0.000 0.246 72 V C 1.759 177.702 176.094 -0.252 0.000 1.049 72 V CA 1.876 63.973 62.300 -0.340 0.000 1.024 72 V CB -0.253 31.332 31.823 -0.396 0.000 0.648 72 V HN 0.378 nan 8.190 nan 0.000 0.447 73 N N 0.443 119.032 118.700 -0.185 0.000 2.149 73 N HA -0.178 4.562 4.740 0.000 0.000 0.188 73 N C 1.423 176.832 175.510 -0.169 0.000 1.019 73 N CA 2.149 55.118 53.050 -0.136 0.000 0.857 73 N CB -0.413 38.019 38.487 -0.092 0.000 0.997 73 N HN 0.694 nan 8.380 nan 0.000 0.426 74 D N 0.938 121.181 120.400 -0.262 0.000 2.084 74 D HA -0.103 4.537 4.640 0.000 0.000 0.194 74 D C 2.089 178.225 176.300 -0.274 0.000 0.990 74 D CA 0.461 54.279 54.000 -0.303 0.000 0.826 74 D CB -0.291 40.212 40.800 -0.495 0.000 0.971 74 D HN 0.109 nan 8.370 nan 0.000 0.453 75 L N 0.736 121.711 121.223 -0.413 0.000 2.010 75 L HA -0.330 4.010 4.340 0.000 0.000 0.219 75 L C 2.269 179.109 176.870 -0.051 0.000 1.077 75 L CA 1.702 56.480 54.840 -0.103 0.000 0.773 75 L CB -0.347 41.643 42.059 -0.115 0.000 0.892 75 L HN 0.104 nan 8.230 nan 0.000 0.436 76 A N -0.306 122.452 122.820 -0.104 0.000 1.948 76 A HA -0.324 3.996 4.320 0.000 0.000 0.220 76 A C 2.357 179.915 177.584 -0.042 0.000 1.177 76 A CA 2.226 54.220 52.037 -0.072 0.000 0.636 76 A CB -0.699 18.259 19.000 -0.069 0.000 0.815 76 A HN 0.574 nan 8.150 nan 0.000 0.449 77 R N -0.632 119.845 120.500 -0.039 0.000 2.090 77 R HA -0.131 4.209 4.340 0.000 0.000 0.228 77 R C 2.112 178.415 176.300 0.006 0.000 1.110 77 R CA 1.570 57.660 56.100 -0.017 0.000 0.973 77 R CB -0.248 30.040 30.300 -0.020 0.000 0.869 77 R HN 0.564 nan 8.270 nan 0.000 0.440 78 E N 0.666 120.890 120.200 0.040 0.000 2.049 78 E HA -0.206 4.144 4.350 0.000 0.000 0.198 78 E C 1.919 178.526 176.600 0.012 0.000 1.007 78 E CA 1.939 58.374 56.400 0.058 0.000 0.809 78 E CB -0.221 29.568 29.700 0.149 0.000 0.749 78 E HN 0.364 nan 8.360 nan 0.000 0.450 79 L N -0.097 121.123 121.223 -0.006 0.000 2.012 79 L HA -0.205 4.135 4.340 0.000 0.000 0.210 79 L C 2.592 179.446 176.870 -0.027 0.000 1.073 79 L CA 1.746 56.566 54.840 -0.033 0.000 0.748 79 L CB -0.674 41.349 42.059 -0.060 0.000 0.891 79 L HN 0.115 nan 8.230 nan 0.000 0.431 80 R N 0.077 120.565 120.500 -0.021 0.000 2.241 80 R HA -0.063 4.277 4.340 0.000 0.000 0.224 80 R C 2.107 178.400 176.300 -0.012 0.000 1.101 80 R CA 0.750 56.840 56.100 -0.017 0.000 0.995 80 R CB -0.410 29.881 30.300 -0.014 0.000 0.870 80 R HN 0.378 nan 8.270 nan 0.000 0.463 81 I N 1.402 121.967 120.570 -0.010 0.000 2.082 81 I HA -0.294 3.876 4.170 0.000 0.000 0.221 81 I C 0.572 176.683 176.117 -0.011 0.000 1.010 81 I CA 1.009 62.304 61.300 -0.008 0.000 1.322 81 I CB -0.468 37.528 38.000 -0.006 0.000 1.044 81 I HN 0.094 nan 8.210 nan 0.000 0.384 82 R N 2.661 123.153 120.500 -0.014 0.000 2.669 82 R HA -0.169 4.171 4.340 0.000 0.000 0.283 82 R C 0.506 176.798 176.300 -0.014 0.000 0.851 82 R CA 0.423 56.514 56.100 -0.015 0.000 1.126 82 R CB -0.860 29.429 30.300 -0.018 0.000 0.883 82 R HN 0.410 nan 8.270 nan 0.000 0.418 83 D N 2.437 122.830 120.400 -0.012 0.000 2.116 83 D HA -0.162 4.478 4.640 0.000 0.000 0.193 83 D C 1.316 177.609 176.300 -0.011 0.000 0.998 83 D CA 1.294 55.289 54.000 -0.009 0.000 0.836 83 D CB -0.021 40.775 40.800 -0.007 0.000 0.951 83 D HN 0.509 nan 8.370 nan 0.000 0.449 84 N N 0.379 119.070 118.700 -0.014 0.000 2.205 84 N HA -0.101 4.639 4.740 0.000 0.000 0.186 84 N C 0.260 175.758 175.510 -0.020 0.000 1.015 84 N CA 0.344 53.384 53.050 -0.017 0.000 0.862 84 N CB 0.081 38.555 38.487 -0.022 0.000 0.986 84 N HN 0.085 nan 8.380 nan 0.000 0.429 85 V N 2.852 122.753 119.914 -0.021 0.000 2.400 85 V HA 0.011 4.131 4.120 0.000 0.000 0.263 85 V C 1.447 177.524 176.094 -0.029 0.000 1.026 85 V CA 0.416 62.699 62.300 -0.028 0.000 1.077 85 V CB 0.131 31.938 31.823 -0.028 0.000 1.054 85 V HN 0.177 nan 8.190 nan 0.000 0.477 86 R N 3.246 123.723 120.500 -0.040 0.000 2.206 86 R HA 0.267 4.607 4.340 0.000 0.000 0.198 86 R C 0.485 176.767 176.300 -0.029 0.000 0.986 86 R CA 0.229 56.311 56.100 -0.030 0.000 1.029 86 R CB 0.442 30.723 30.300 -0.031 0.000 0.966 86 R HN 0.461 nan 8.270 nan 0.000 0.487 87 R N 0.390 120.858 120.500 -0.054 0.000 2.725 87 R HA 0.496 4.836 4.340 0.000 0.000 0.277 87 R C -1.429 174.848 176.300 -0.039 0.000 0.987 87 R CA -0.743 55.337 56.100 -0.034 0.000 0.901 87 R CB 2.703 32.983 30.300 -0.032 0.000 1.207 87 R HN -0.178 nan 8.270 nan 0.000 0.463 88 V N 2.820 122.723 119.914 -0.017 0.000 2.711 88 V HA 0.448 4.568 4.120 0.000 0.000 0.304 88 V C -0.584 175.509 176.094 -0.002 0.000 1.097 88 V CA -0.634 61.653 62.300 -0.022 0.000 0.906 88 V CB 2.175 33.975 31.823 -0.038 0.000 1.015 88 V HN 0.771 nan 8.190 nan 0.000 0.427 89 M N 5.783 125.390 119.600 0.010 0.000 2.067 89 M HA 0.478 4.958 4.480 0.000 0.000 0.214 89 M C -1.073 175.238 176.300 0.019 0.000 0.891 89 M CA -0.263 55.053 55.300 0.028 0.000 0.697 89 M CB 1.022 33.660 32.600 0.063 0.000 1.616 89 M HN 0.456 nan 8.290 nan 0.000 0.354 90 V N 2.629 122.541 119.914 -0.004 0.000 3.061 90 V HA 0.184 4.304 4.120 0.000 0.000 0.306 90 V C 0.136 176.275 176.094 0.074 0.000 1.118 90 V CA 0.091 62.398 62.300 0.012 0.000 1.231 90 V CB 1.046 32.862 31.823 -0.012 0.000 0.956 90 V HN 0.607 nan 8.190 nan 0.000 0.499 91 V N 3.062 123.051 119.914 0.124 0.000 3.023 91 V HA 0.308 4.428 4.120 0.000 0.000 0.294 91 V C -0.289 175.831 176.094 0.042 0.000 1.324 91 V CA -1.195 61.160 62.300 0.091 0.000 0.979 91 V CB 2.182 34.049 31.823 0.072 0.000 1.093 91 V HN 0.894 nan 8.190 nan 0.000 0.434 92 K N 1.483 121.839 120.400 -0.074 0.000 2.295 92 K HA 0.503 4.824 4.320 0.000 0.000 0.270 92 K C 0.052 176.571 176.600 -0.134 0.000 1.011 92 K CA 0.057 56.179 56.287 -0.274 0.000 0.953 92 K CB 0.836 33.180 32.500 -0.261 0.000 0.956 92 K HN 0.768 nan 8.250 nan 0.000 0.477 93 S N 2.045 117.654 115.700 -0.151 0.000 2.616 93 S HA 0.298 4.768 4.470 0.000 0.000 0.277 93 S C -0.956 173.629 174.600 -0.024 0.000 1.234 93 S CA -0.770 57.411 58.200 -0.031 0.000 1.028 93 S CB 1.380 64.583 63.200 0.006 0.000 0.988 93 S HN 0.520 nan 8.310 nan 0.000 0.522 94 Q N 0.598 120.412 119.800 0.023 0.000 2.421 94 Q HA 0.340 4.680 4.340 0.000 0.000 0.280 94 Q C -1.317 174.711 176.000 0.048 0.000 1.085 94 Q CA -0.755 55.061 55.803 0.021 0.000 0.807 94 Q CB 1.912 30.659 28.738 0.015 0.000 1.405 94 Q HN 0.558 nan 8.270 nan 0.000 0.419 95 E N 2.513 122.740 120.200 0.045 0.000 2.265 95 E HA 0.146 4.496 4.350 0.000 0.000 0.272 95 E C -2.010 174.644 176.600 0.091 0.000 1.067 95 E CA -1.364 55.073 56.400 0.062 0.000 0.900 95 E CB 0.059 29.792 29.700 0.055 0.000 1.017 95 E HN 0.300 nan 8.360 nan 0.000 0.431 96 P HA -0.088 nan 4.420 nan 0.000 0.272 96 P C -1.044 176.372 177.300 0.192 0.000 1.225 96 P CA 0.391 63.560 63.100 0.115 0.000 0.800 96 P CB 0.298 32.038 31.700 0.067 0.000 0.894 97 F N 1.401 121.354 119.950 0.005 0.000 2.787 97 F HA 0.397 4.924 4.527 0.000 0.000 0.340 97 F C -1.739 174.062 175.800 0.001 0.000 1.232 97 F CA -0.943 57.059 58.000 0.003 0.000 1.051 97 F CB 0.721 39.724 39.000 0.004 0.000 1.330 97 F HN 0.015 nan 8.300 nan 0.000 0.522 98 L N 3.728 124.696 121.223 -0.426 0.000 2.323 98 L HA 1.023 5.363 4.340 0.000 0.000 0.265 98 L C -0.442 176.224 176.870 -0.341 0.000 1.012 98 L CA -1.728 52.951 54.840 -0.268 0.000 0.820 98 L CB 0.570 42.541 42.059 -0.146 0.000 1.334 98 L HN 0.581 nan 8.230 nan 0.000 0.427 99 A N 0.450 123.166 122.820 -0.174 0.000 2.293 99 A HA 0.648 4.968 4.320 0.000 0.000 0.302 99 A C 0.173 177.695 177.584 -0.103 0.000 1.119 99 A CA -0.287 51.672 52.037 -0.131 0.000 0.823 99 A CB -0.405 18.559 19.000 -0.059 0.000 1.097 99 A HN 0.995 nan 8.150 nan 0.000 0.491 100 N N -1.160 117.488 118.700 -0.086 0.000 2.708 100 N HA -0.112 4.628 4.740 0.000 0.000 0.255 100 N C 0.085 175.548 175.510 -0.080 0.000 1.046 100 N CA 0.346 53.355 53.050 -0.067 0.000 0.715 100 N CB -1.213 37.245 38.487 -0.049 0.000 0.895 100 N HN 1.132 nan 8.380 nan 0.000 0.545 101 A N 0.000 122.759 122.820 -0.102 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.974 52.037 -0.104 0.000 0.836 101 A CB 0.000 18.915 19.000 -0.141 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486