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 1n49_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PANIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.134 63.100 0.056 0.000 0.800 1 P CB 0.000 31.734 31.700 0.056 0.000 0.726 2 Q N 0.765 120.583 119.800 0.029 0.000 2.464 2 Q HA 0.662 4.995 4.340 -0.011 0.000 0.256 2 Q C -0.322 175.693 176.000 0.026 0.000 1.020 2 Q CA -0.589 55.227 55.803 0.021 0.000 0.716 2 Q CB 0.527 29.281 28.738 0.027 0.000 1.230 2 Q HN 0.458 nan 8.270 nan 0.000 0.494 3 I N 2.248 122.825 120.570 0.011 0.000 2.472 3 I HA 0.476 4.639 4.170 -0.011 0.000 0.290 3 I C 1.114 177.224 176.117 -0.012 0.000 1.016 3 I CA -0.640 60.667 61.300 0.010 0.000 1.348 3 I CB 1.844 39.842 38.000 -0.002 0.000 1.417 3 I HN 0.721 nan 8.210 nan 0.000 0.521 4 T N 3.204 117.761 114.554 0.004 0.000 2.927 4 T HA 0.511 4.854 4.350 -0.011 0.000 0.281 4 T C 0.487 175.074 174.700 -0.188 0.000 0.998 4 T CA -0.852 61.193 62.100 -0.091 0.000 1.019 4 T CB 1.560 70.472 68.868 0.074 0.000 1.061 4 T HN 0.476 nan 8.240 nan 0.000 0.518 5 L N -0.001 120.961 121.223 -0.435 0.000 2.653 5 L HA 0.278 4.611 4.340 -0.011 0.000 0.231 5 L C 1.357 178.033 176.870 -0.323 0.000 1.153 5 L CA -0.486 54.147 54.840 -0.345 0.000 0.933 5 L CB -0.484 41.370 42.059 -0.341 0.000 1.175 5 L HN 0.762 nan 8.230 nan 0.000 0.473 6 W N 1.569 122.862 121.300 -0.012 0.000 2.358 6 W HA -0.127 4.527 4.660 -0.011 0.000 0.303 6 W C 1.624 178.137 176.519 -0.011 0.000 1.208 6 W CA 0.924 58.263 57.345 -0.011 0.000 1.274 6 W CB -0.194 29.262 29.460 -0.006 0.000 1.138 6 W HN 0.036 nan 8.180 nan 0.000 0.515 7 K N 1.072 121.577 120.400 0.175 0.000 2.295 7 K HA 0.504 4.817 4.320 -0.011 0.000 0.239 7 K C -0.087 176.532 176.600 0.032 0.000 0.991 7 K CA -1.028 55.317 56.287 0.096 0.000 0.845 7 K CB 0.348 32.908 32.500 0.100 0.000 1.197 7 K HN -0.020 nan 8.250 nan 0.000 0.441 8 R N 2.307 122.818 120.500 0.018 0.000 2.502 8 R HA 0.092 4.425 4.340 -0.011 0.000 0.292 8 R C -2.008 174.291 176.300 -0.002 0.000 0.998 8 R CA -1.284 54.813 56.100 -0.003 0.000 1.056 8 R CB 0.144 30.442 30.300 -0.003 0.000 0.939 8 R HN 0.515 nan 8.270 nan 0.000 0.411 9 P HA 0.063 nan 4.420 nan 0.000 0.256 9 P C -0.532 176.764 177.300 -0.007 0.000 1.688 9 P CA 0.252 63.345 63.100 -0.013 0.000 1.162 9 P CB 0.149 31.832 31.700 -0.029 0.000 1.870 10 L N 3.474 124.698 121.223 0.002 0.000 2.334 10 L HA 0.554 4.887 4.340 -0.011 0.000 0.277 10 L C 0.925 177.799 176.870 0.007 0.000 1.075 10 L CA -0.725 54.116 54.840 0.002 0.000 0.804 10 L CB 1.609 43.670 42.059 0.004 0.000 1.174 10 L HN 0.150 nan 8.230 nan 0.000 0.438 11 V N -0.925 118.993 119.914 0.006 0.000 3.181 11 V HA 0.598 4.711 4.120 -0.011 0.000 0.307 11 V C -0.420 175.679 176.094 0.009 0.000 1.310 11 V CA -0.686 61.620 62.300 0.011 0.000 1.067 11 V CB 2.036 33.870 31.823 0.017 0.000 1.081 11 V HN 0.608 nan 8.190 nan 0.000 0.453 12 T N 3.254 117.815 114.554 0.012 0.000 2.767 12 T HA 0.732 5.075 4.350 -0.011 0.000 0.284 12 T C -0.154 174.551 174.700 0.009 0.000 0.973 12 T CA 0.026 62.130 62.100 0.007 0.000 0.996 12 T CB 0.508 69.380 68.868 0.006 0.000 0.927 12 T HN 0.975 nan 8.240 nan 0.000 0.456 13 I N -0.928 119.644 120.570 0.002 0.000 2.646 13 I HA 0.964 5.127 4.170 -0.011 0.000 0.299 13 I C -0.146 175.968 176.117 -0.005 0.000 1.036 13 I CA -1.455 59.847 61.300 0.002 0.000 1.074 13 I CB 1.699 39.698 38.000 -0.001 0.000 1.258 13 I HN 0.555 nan 8.210 nan 0.000 0.430 14 R N 5.303 125.800 120.500 -0.005 0.000 2.534 14 R HA 0.912 5.245 4.340 -0.011 0.000 0.301 14 R C -1.389 174.902 176.300 -0.015 0.000 0.961 14 R CA -0.581 55.513 56.100 -0.011 0.000 0.871 14 R CB 1.445 31.740 30.300 -0.009 0.000 1.170 14 R HN 0.945 nan 8.270 nan 0.000 0.446 15 I N 0.376 120.932 120.570 -0.024 0.000 2.775 15 I HA 0.574 4.737 4.170 -0.011 0.000 0.295 15 I C 0.915 177.007 176.117 -0.041 0.000 1.287 15 I CA 0.319 61.600 61.300 -0.032 0.000 1.029 15 I CB 2.276 40.252 38.000 -0.041 0.000 1.282 15 I HN 1.178 nan 8.210 nan 0.000 0.426 16 G N 4.316 113.091 108.800 -0.043 0.000 2.233 16 G HA2 -0.169 3.785 3.960 -0.011 0.000 0.270 16 G HA3 -0.169 3.785 3.960 -0.011 0.000 0.270 16 G C 1.125 176.006 174.900 -0.032 0.000 1.011 16 G CA 0.756 45.830 45.100 -0.045 0.000 0.762 16 G HN 2.241 nan 8.290 nan 0.000 0.511 17 G N -3.682 105.103 108.800 -0.024 0.000 2.162 17 G HA2 0.313 4.266 3.960 -0.011 0.000 0.260 17 G HA3 0.313 4.266 3.960 -0.011 0.000 0.260 17 G C 0.336 175.224 174.900 -0.020 0.000 0.976 17 G CA 1.646 46.735 45.100 -0.019 0.000 0.655 17 G HN 2.282 nan 8.290 nan 0.000 0.533 18 Q N -1.444 118.340 119.800 -0.025 0.000 2.312 18 Q HA 1.000 5.333 4.340 -0.011 0.000 0.263 18 Q C 0.033 176.019 176.000 -0.022 0.000 0.995 18 Q CA 0.105 55.893 55.803 -0.025 0.000 0.853 18 Q CB 1.372 30.091 28.738 -0.032 0.000 1.300 18 Q HN 2.166 nan 8.270 nan 0.000 0.448 19 L N 1.512 122.724 121.223 -0.018 0.000 2.276 19 L HA 0.897 5.230 4.340 -0.011 0.000 0.286 19 L C 0.144 177.004 176.870 -0.015 0.000 1.061 19 L CA -0.650 54.181 54.840 -0.015 0.000 0.807 19 L CB 0.100 42.153 42.059 -0.011 0.000 1.177 19 L HN 0.866 nan 8.230 nan 0.000 0.429 20 K N 2.091 122.482 120.400 -0.015 0.000 2.477 20 K HA 0.570 4.883 4.320 -0.011 0.000 0.255 20 K C -1.009 175.585 176.600 -0.010 0.000 0.952 20 K CA -0.757 55.521 56.287 -0.015 0.000 0.826 20 K CB 2.876 35.363 32.500 -0.021 0.000 1.331 20 K HN 0.879 nan 8.250 nan 0.000 0.437 21 E N 1.457 121.651 120.200 -0.010 0.000 2.229 21 E HA 0.447 4.790 4.350 -0.011 0.000 0.283 21 E C -1.316 175.279 176.600 -0.008 0.000 1.030 21 E CA -0.421 55.975 56.400 -0.006 0.000 0.836 21 E CB 1.067 30.764 29.700 -0.005 0.000 1.068 21 E HN 0.625 nan 8.360 nan 0.000 0.401 22 A N 4.154 126.971 122.820 -0.006 0.000 2.430 22 A HA 0.603 4.916 4.320 -0.011 0.000 0.300 22 A C -1.586 175.993 177.584 -0.009 0.000 1.124 22 A CA -0.817 51.214 52.037 -0.009 0.000 0.766 22 A CB 1.332 20.327 19.000 -0.009 0.000 1.328 22 A HN 0.601 nan 8.150 nan 0.000 0.424 23 L N 1.103 122.318 121.223 -0.013 0.000 2.305 23 L HA 0.604 4.938 4.340 -0.011 0.000 0.284 23 L C -1.344 175.515 176.870 -0.019 0.000 1.013 23 L CA -0.560 54.270 54.840 -0.016 0.000 0.819 23 L CB 1.069 43.117 42.059 -0.019 0.000 1.227 23 L HN 0.543 nan 8.230 nan 0.000 0.417 24 L N 4.908 126.118 121.223 -0.021 0.000 2.477 24 L HA 0.239 4.572 4.340 -0.011 0.000 0.272 24 L C -0.014 176.837 176.870 -0.032 0.000 1.157 24 L CA 0.608 55.433 54.840 -0.025 0.000 0.889 24 L CB -0.114 41.929 42.059 -0.027 0.000 1.158 24 L HN 0.690 nan 8.230 nan 0.000 0.473 25 N N 0.360 119.041 118.700 -0.031 0.000 2.682 25 N HA 0.151 4.884 4.740 -0.011 0.000 0.252 25 N C 0.898 176.386 175.510 -0.036 0.000 1.081 25 N CA 0.027 53.055 53.050 -0.036 0.000 0.844 25 N CB 0.910 39.377 38.487 -0.034 0.000 1.167 25 N HN 0.614 nan 8.380 nan 0.000 0.523 26 T N -0.998 113.531 114.554 -0.042 0.000 3.007 26 T HA -0.015 4.329 4.350 -0.011 0.000 0.270 26 T C 1.634 176.311 174.700 -0.038 0.000 1.107 26 T CA 0.873 62.950 62.100 -0.038 0.000 1.118 26 T CB -0.285 68.556 68.868 -0.045 0.000 0.889 26 T HN 0.394 nan 8.240 nan 0.000 0.506 27 G N 0.628 109.402 108.800 -0.044 0.000 3.061 27 G HA2 0.504 4.457 3.960 -0.011 0.000 0.208 27 G HA3 0.504 4.457 3.960 -0.011 0.000 0.208 27 G C 0.236 175.112 174.900 -0.040 0.000 1.175 27 G CA 0.040 45.114 45.100 -0.044 0.000 0.812 27 G HN 0.919 nan 8.290 nan 0.000 0.523 28 A N -0.290 122.510 122.820 -0.034 0.000 2.488 28 A HA 0.527 4.840 4.320 -0.011 0.000 0.298 28 A C 0.478 178.049 177.584 -0.021 0.000 1.044 28 A CA -0.476 51.542 52.037 -0.031 0.000 0.693 28 A CB 1.074 20.053 19.000 -0.035 0.000 1.272 28 A HN 0.047 nan 8.150 nan 0.000 0.402 29 D N 1.081 121.471 120.400 -0.016 0.000 2.081 29 D HA -0.100 4.533 4.640 -0.011 0.000 0.194 29 D C -0.272 176.026 176.300 -0.003 0.000 0.986 29 D CA 1.129 55.125 54.000 -0.007 0.000 0.837 29 D CB -0.082 40.717 40.800 -0.002 0.000 0.985 29 D HN 0.645 nan 8.370 nan 0.000 0.448 30 D N 0.790 121.189 120.400 -0.001 0.000 2.383 30 D HA 0.179 4.812 4.640 -0.011 0.000 0.248 30 D C -0.152 176.148 176.300 -0.000 0.000 1.170 30 D CA 0.362 54.365 54.000 0.005 0.000 0.977 30 D CB 1.224 42.032 40.800 0.013 0.000 1.120 30 D HN -0.111 nan 8.370 nan 0.000 0.481 31 T N 0.555 115.113 114.554 0.006 0.000 2.795 31 T HA 0.430 4.773 4.350 -0.011 0.000 0.282 31 T C -0.184 174.518 174.700 0.003 0.000 0.980 31 T CA -0.618 61.483 62.100 0.001 0.000 1.012 31 T CB 1.148 70.018 68.868 0.004 0.000 0.936 31 T HN 0.029 nan 8.240 nan 0.000 0.457 32 V N 4.527 124.437 119.914 -0.007 0.000 2.540 32 V HA 0.638 4.751 4.120 -0.011 0.000 0.302 32 V C -0.770 175.314 176.094 -0.016 0.000 1.035 32 V CA -0.980 61.315 62.300 -0.008 0.000 0.873 32 V CB 1.479 33.293 31.823 -0.014 0.000 0.992 32 V HN 0.593 nan 8.190 nan 0.000 0.428 33 L N 2.587 123.797 121.223 -0.021 0.000 2.341 33 L HA 0.547 4.880 4.340 -0.011 0.000 0.267 33 L C 0.321 177.168 176.870 -0.037 0.000 1.009 33 L CA -0.460 54.360 54.840 -0.032 0.000 0.819 33 L CB 1.673 43.705 42.059 -0.045 0.000 1.323 33 L HN 0.638 nan 8.230 nan 0.000 0.425 34 E N 1.134 121.312 120.200 -0.038 0.000 2.418 34 E HA 0.046 4.389 4.350 -0.011 0.000 0.261 34 E C -0.402 176.168 176.600 -0.050 0.000 1.070 34 E CA -0.450 55.928 56.400 -0.038 0.000 0.931 34 E CB 0.408 30.088 29.700 -0.033 0.000 0.954 34 E HN 0.329 nan 8.360 nan 0.000 0.439 35 E N 0.221 120.392 120.200 -0.049 0.000 2.653 35 E HA 0.039 4.383 4.350 -0.011 0.000 0.264 35 E C -0.248 176.311 176.600 -0.069 0.000 0.949 35 E CA 0.923 57.286 56.400 -0.062 0.000 0.953 35 E CB 0.564 30.233 29.700 -0.051 0.000 0.925 35 E HN 0.508 nan 8.360 nan 0.000 0.475 36 M N -0.187 119.357 119.600 -0.094 0.000 2.363 36 M HA 0.306 4.779 4.480 -0.011 0.000 0.256 36 M C -0.177 176.040 176.300 -0.139 0.000 1.005 36 M CA -0.117 55.124 55.300 -0.098 0.000 0.890 36 M CB -0.579 31.964 32.600 -0.096 0.000 2.101 36 M HN 0.523 nan 8.290 nan 0.000 0.476 37 N N 1.751 120.384 118.700 -0.112 0.000 2.454 37 N HA 0.775 5.509 4.740 -0.011 0.000 0.254 37 N C -0.393 175.011 175.510 -0.177 0.000 1.228 37 N CA 0.749 53.725 53.050 -0.122 0.000 0.900 37 N CB 0.580 39.033 38.487 -0.056 0.000 1.089 37 N HN 1.201 nan 8.380 nan 0.000 0.449 38 L N 1.078 122.145 121.223 -0.261 0.000 2.434 38 L HA 0.633 4.966 4.340 -0.011 0.000 0.260 38 L C -2.086 174.697 176.870 -0.144 0.000 0.983 38 L CA -1.608 53.038 54.840 -0.323 0.000 0.820 38 L CB 2.766 44.410 42.059 -0.692 0.000 1.361 38 L HN 0.596 nan 8.230 nan 0.000 0.410 39 P HA 0.605 nan 4.420 nan 0.000 0.279 39 P C -0.365 177.078 177.300 0.239 0.000 1.252 39 P CA -0.007 63.162 63.100 0.115 0.000 0.811 39 P CB 1.868 33.607 31.700 0.065 0.000 1.035 40 G N -1.314 107.662 108.800 0.292 0.000 2.440 40 G HA2 0.380 4.333 3.960 -0.011 0.000 0.684 40 G HA3 0.380 4.333 3.960 -0.011 0.000 0.684 40 G C -0.580 174.522 174.900 0.337 0.000 1.309 40 G CA -0.313 44.968 45.100 0.303 0.000 0.931 40 G HN 0.660 nan 8.290 nan 0.000 0.612 41 K N -0.101 120.393 120.400 0.157 0.000 2.180 41 K HA 0.762 5.075 4.320 -0.011 0.000 0.251 41 K C 0.334 176.919 176.600 -0.026 0.000 1.014 41 K CA 0.769 57.048 56.287 -0.013 0.000 0.913 41 K CB 0.580 33.043 32.500 -0.062 0.000 1.008 41 K HN 2.062 nan 8.250 nan 0.000 0.490 42 W N -2.532 118.594 121.300 -0.290 0.000 3.707 42 W HA 0.607 5.259 4.660 -0.013 0.000 0.294 42 W C -0.620 175.730 176.519 -0.282 0.000 1.248 42 W CA -0.939 56.105 57.345 -0.502 0.000 1.217 42 W CB 0.095 28.871 29.460 -1.140 0.000 1.306 42 W HN 0.887 nan 8.180 nan 0.000 0.532 43 K N 2.606 123.050 120.400 0.072 0.000 2.156 43 K HA 0.786 5.100 4.320 -0.011 0.000 0.254 43 K C -3.036 173.687 176.600 0.206 0.000 0.950 43 K CA -1.574 54.750 56.287 0.061 0.000 0.849 43 K CB 0.980 33.484 32.500 0.007 0.000 1.100 43 K HN 0.293 nan 8.250 nan 0.000 0.434 44 P HA 0.481 nan 4.420 nan 0.000 0.279 44 P C -0.534 176.832 177.300 0.111 0.000 1.239 44 P CA -0.205 63.014 63.100 0.199 0.000 0.789 44 P CB 1.229 33.037 31.700 0.180 0.000 0.933 45 K N 1.231 121.690 120.400 0.097 0.000 2.509 45 K HA 0.831 5.144 4.320 -0.011 0.000 0.266 45 K C -1.463 175.191 176.600 0.091 0.000 0.987 45 K CA -0.702 55.634 56.287 0.082 0.000 0.868 45 K CB 1.658 34.203 32.500 0.075 0.000 1.421 45 K HN 0.459 nan 8.250 nan 0.000 0.444 46 M N 2.080 121.747 119.600 0.112 0.000 2.259 46 M HA 0.703 5.176 4.480 -0.011 0.000 0.304 46 M C -1.066 175.388 176.300 0.257 0.000 1.019 46 M CA -1.527 53.878 55.300 0.174 0.000 0.922 46 M CB 1.039 33.718 32.600 0.132 0.000 1.600 46 M HN 0.727 nan 8.290 nan 0.000 0.433 47 I N 0.932 121.648 120.570 0.242 0.000 2.647 47 I HA 0.975 5.138 4.170 -0.011 0.000 0.295 47 I C -0.257 175.731 176.117 -0.216 0.000 1.078 47 I CA -0.912 60.443 61.300 0.091 0.000 1.048 47 I CB 2.324 40.328 38.000 0.007 0.000 1.239 47 I HN 0.710 nan 8.210 nan 0.000 0.421 48 G N 3.311 111.630 108.800 -0.801 0.000 2.335 48 G HA2 0.616 4.569 3.960 -0.011 0.000 0.316 48 G HA3 0.616 4.569 3.960 -0.011 0.000 0.316 48 G C -0.103 174.424 174.900 -0.621 0.000 1.129 48 G CA -0.400 43.801 45.100 -1.497 0.000 0.899 48 G HN 1.038 nan 8.290 nan 0.000 0.448 49 G N 0.957 109.509 108.800 -0.413 0.000 2.641 49 G HA2 0.376 4.329 3.960 -0.011 0.000 0.239 49 G HA3 0.376 4.329 3.960 -0.011 0.000 0.239 49 G C 0.926 175.720 174.900 -0.177 0.000 1.402 49 G CA -0.456 44.512 45.100 -0.219 0.000 1.046 49 G HN 0.528 nan 8.290 nan 0.000 0.565 50 I N 0.095 120.601 120.570 -0.107 0.000 2.439 50 I HA 0.119 4.282 4.170 -0.011 0.000 0.251 50 I C 2.226 178.311 176.117 -0.054 0.000 1.139 50 I CA 1.795 63.050 61.300 -0.074 0.000 1.438 50 I CB -0.098 37.871 38.000 -0.052 0.000 1.085 50 I HN 0.392 nan 8.210 nan 0.000 0.427 51 G N -0.714 108.057 108.800 -0.047 0.000 3.277 51 G HA2 0.574 4.527 3.960 -0.011 0.000 0.243 51 G HA3 0.574 4.527 3.960 -0.011 0.000 0.243 51 G C 0.541 175.445 174.900 0.006 0.000 1.107 51 G CA 0.335 45.425 45.100 -0.017 0.000 0.771 51 G HN 0.775 nan 8.290 nan 0.000 0.544 52 G N -0.678 108.112 108.800 -0.016 0.000 2.332 52 G HA2 0.293 4.247 3.960 -0.011 0.000 0.265 52 G HA3 0.293 4.247 3.960 -0.011 0.000 0.265 52 G C -1.609 173.290 174.900 -0.002 0.000 1.329 52 G CA -1.057 44.092 45.100 0.083 0.000 0.949 52 G HN 0.088 nan 8.290 nan 0.000 0.476 53 F N 0.610 120.561 119.950 0.001 0.000 2.507 53 F HA 0.834 5.360 4.527 -0.002 0.000 0.327 53 F C 0.836 176.637 175.800 0.002 0.000 1.068 53 F CA -0.682 57.319 58.000 0.002 0.000 0.965 53 F CB 1.965 40.968 39.000 0.004 0.000 1.192 53 F HN 0.612 nan 8.300 nan 0.000 0.476 54 I N -0.916 119.757 120.570 0.173 0.000 2.828 54 I HA 0.567 4.730 4.170 -0.011 0.000 0.302 54 I C -1.134 175.048 176.117 0.108 0.000 1.101 54 I CA -1.115 60.247 61.300 0.103 0.000 1.031 54 I CB 2.233 40.258 38.000 0.041 0.000 1.231 54 I HN 0.399 nan 8.210 nan 0.000 0.427 55 K N 3.530 123.975 120.400 0.076 0.000 2.172 55 K HA 0.683 4.996 4.320 -0.011 0.000 0.276 55 K C -0.791 175.834 176.600 0.041 0.000 1.013 55 K CA -0.572 55.756 56.287 0.067 0.000 0.913 55 K CB 1.596 34.130 32.500 0.056 0.000 1.055 55 K HN 0.665 nan 8.250 nan 0.000 0.461 56 V N 0.533 120.473 119.914 0.044 0.000 3.141 56 V HA 0.630 4.743 4.120 -0.011 0.000 0.312 56 V C -1.001 175.102 176.094 0.015 0.000 1.157 56 V CA -1.269 61.043 62.300 0.020 0.000 1.041 56 V CB 1.882 33.724 31.823 0.031 0.000 1.071 56 V HN 0.743 nan 8.190 nan 0.000 0.441 57 R N 1.297 121.782 120.500 -0.026 0.000 2.343 57 R HA 0.488 4.821 4.340 -0.011 0.000 0.320 57 R C -0.747 175.569 176.300 0.028 0.000 0.956 57 R CA -0.433 55.623 56.100 -0.074 0.000 0.836 57 R CB 1.840 31.883 30.300 -0.429 0.000 1.151 57 R HN 0.905 nan 8.270 nan 0.000 0.450 58 Q N 3.652 123.470 119.800 0.031 0.000 2.331 58 Q HA 0.203 4.536 4.340 -0.011 0.000 0.257 58 Q C -1.410 174.594 176.000 0.007 0.000 0.957 58 Q CA -0.400 55.445 55.803 0.069 0.000 0.923 58 Q CB 0.676 29.453 28.738 0.064 0.000 1.212 58 Q HN 0.490 nan 8.270 nan 0.000 0.443 59 Y N 2.141 122.492 120.300 0.085 0.000 2.387 59 Y HA 0.361 4.907 4.550 -0.008 0.000 0.336 59 Y C -0.159 175.781 175.900 0.067 0.000 1.067 59 Y CA -0.690 57.469 58.100 0.099 0.000 1.114 59 Y CB 1.532 40.033 38.460 0.068 0.000 1.208 59 Y HN 0.587 nan 8.280 nan 0.000 0.458 60 D N 1.172 121.687 120.400 0.192 0.000 2.269 60 D HA 0.399 5.032 4.640 -0.011 0.000 0.244 60 D C -0.045 176.320 176.300 0.109 0.000 0.992 60 D CA 0.128 54.200 54.000 0.121 0.000 0.894 60 D CB 1.617 42.464 40.800 0.078 0.000 1.248 60 D HN 0.684 nan 8.370 nan 0.000 0.468 61 Q N 0.590 120.437 119.800 0.078 0.000 2.463 61 Q HA -0.162 4.171 4.340 -0.011 0.000 0.299 61 Q C -0.653 175.386 176.000 0.065 0.000 1.353 61 Q CA 0.719 56.560 55.803 0.062 0.000 0.828 61 Q CB -2.446 26.326 28.738 0.056 0.000 1.157 61 Q HN 0.388 nan 8.270 nan 0.000 0.436 62 I N 0.364 120.972 120.570 0.063 0.000 2.321 62 I HA 0.430 4.593 4.170 -0.011 0.000 0.291 62 I C -2.359 173.773 176.117 0.025 0.000 0.998 62 I CA -2.709 58.617 61.300 0.043 0.000 1.227 62 I CB 1.601 39.621 38.000 0.033 0.000 1.368 62 I HN 0.140 nan 8.210 nan 0.000 0.466 63 P HA 0.241 nan 4.420 nan 0.000 0.282 63 P C -0.810 176.493 177.300 0.005 0.000 1.262 63 P CA -0.145 62.963 63.100 0.013 0.000 0.773 63 P CB 0.881 32.588 31.700 0.011 0.000 0.879 64 V N 3.209 123.128 119.914 0.010 0.000 2.482 64 V HA 0.298 4.411 4.120 -0.011 0.000 0.295 64 V C 0.051 176.154 176.094 0.015 0.000 1.026 64 V CA -0.672 61.632 62.300 0.006 0.000 0.856 64 V CB 1.694 33.519 31.823 0.004 0.000 1.001 64 V HN 0.447 nan 8.190 nan 0.000 0.424 65 E N 4.752 124.959 120.200 0.012 0.000 2.130 65 E HA 0.555 4.898 4.350 -0.011 0.000 0.284 65 E C -1.086 175.531 176.600 0.029 0.000 1.018 65 E CA -0.413 55.999 56.400 0.021 0.000 0.817 65 E CB 0.926 30.629 29.700 0.006 0.000 1.078 65 E HN 0.670 nan 8.360 nan 0.000 0.396 66 I N 4.623 125.227 120.570 0.057 0.000 2.355 66 I HA 0.165 4.329 4.170 -0.011 0.000 0.288 66 I C 0.011 176.194 176.117 0.110 0.000 0.999 66 I CA -0.938 60.401 61.300 0.065 0.000 1.163 66 I CB 1.339 39.373 38.000 0.057 0.000 1.316 66 I HN 0.727 nan 8.210 nan 0.000 0.454 67 C N 5.923 125.269 119.300 0.076 0.000 3.886 67 C HA -0.179 4.275 4.460 -0.011 0.000 0.295 67 C C 1.667 176.692 174.990 0.058 0.000 1.411 67 C CA 0.968 60.039 59.018 0.088 0.000 2.059 67 C CB -2.449 25.370 27.740 0.132 0.000 1.329 67 C HN 1.301 nan 8.230 nan 0.000 0.670 68 G N -1.228 107.559 108.800 -0.021 0.000 2.225 68 G HA2 -0.234 3.719 3.960 -0.011 0.000 0.254 68 G HA3 -0.234 3.719 3.960 -0.011 0.000 0.254 68 G C -0.032 174.718 174.900 -0.250 0.000 0.988 68 G CA 0.535 45.548 45.100 -0.145 0.000 0.625 68 G HN 0.832 nan 8.290 nan 0.000 0.527 69 H N 1.426 120.496 119.070 0.000 0.000 2.502 69 H HA 0.603 5.152 4.556 -0.011 0.000 0.327 69 H C 0.739 176.067 175.328 0.000 0.000 1.099 69 H CA 0.481 56.529 56.048 0.001 0.000 1.323 69 H CB 1.275 31.037 29.762 0.001 0.000 1.450 69 H HN 0.665 nan 8.280 nan 0.000 0.502 70 K N 1.172 121.631 120.400 0.099 0.000 2.174 70 K HA 0.708 5.021 4.320 -0.011 0.000 0.275 70 K C -0.395 176.242 176.600 0.061 0.000 1.015 70 K CA -0.202 56.120 56.287 0.058 0.000 0.933 70 K CB 1.033 33.553 32.500 0.034 0.000 1.025 70 K HN 0.825 nan 8.250 nan 0.000 0.463 71 A N 1.221 124.066 122.820 0.042 0.000 2.574 71 A HA 0.794 5.107 4.320 -0.011 0.000 0.297 71 A C -1.305 176.295 177.584 0.026 0.000 1.062 71 A CA -0.555 51.502 52.037 0.033 0.000 0.686 71 A CB 1.055 20.074 19.000 0.032 0.000 1.285 71 A HN 0.704 nan 8.150 nan 0.000 0.403 72 I N 1.526 122.111 120.570 0.025 0.000 2.512 72 I HA 0.678 4.841 4.170 -0.011 0.000 0.287 72 I C 0.443 176.577 176.117 0.028 0.000 1.069 72 I CA -0.186 61.129 61.300 0.026 0.000 1.056 72 I CB 2.241 40.257 38.000 0.026 0.000 1.229 72 I HN 1.013 nan 8.210 nan 0.000 0.429 73 G N 3.059 111.879 108.800 0.033 0.000 2.489 73 G HA2 0.371 4.324 3.960 -0.011 0.000 0.305 73 G HA3 0.371 4.324 3.960 -0.011 0.000 0.305 73 G C -1.271 173.659 174.900 0.051 0.000 1.311 73 G CA -0.497 44.625 45.100 0.037 0.000 0.813 73 G HN 0.297 nan 8.290 nan 0.000 0.480 74 T N 0.619 115.204 114.554 0.052 0.000 2.779 74 T HA 0.485 4.828 4.350 -0.011 0.000 0.296 74 T C -0.036 174.706 174.700 0.070 0.000 0.938 74 T CA 0.016 62.158 62.100 0.070 0.000 1.119 74 T CB 1.143 70.046 68.868 0.059 0.000 0.891 74 T HN 0.490 nan 8.240 nan 0.000 0.526 75 V N 5.089 125.064 119.914 0.101 0.000 2.555 75 V HA 0.486 4.599 4.120 -0.011 0.000 0.302 75 V C -0.165 176.006 176.094 0.128 0.000 1.038 75 V CA -0.962 61.387 62.300 0.083 0.000 0.887 75 V CB 1.799 33.650 31.823 0.046 0.000 0.991 75 V HN 0.725 nan 8.190 nan 0.000 0.434 76 L N 4.617 125.889 121.223 0.082 0.000 2.307 76 L HA 0.695 5.028 4.340 -0.011 0.000 0.284 76 L C -0.732 176.172 176.870 0.055 0.000 1.023 76 L CA -0.756 54.136 54.840 0.087 0.000 0.810 76 L CB 1.856 43.946 42.059 0.051 0.000 1.231 76 L HN 0.325 nan 8.230 nan 0.000 0.423 77 V N 1.995 121.950 119.914 0.068 0.000 2.495 77 V HA 0.963 5.076 4.120 -0.011 0.000 0.298 77 V C 0.369 176.450 176.094 -0.022 0.000 1.031 77 V CA -0.216 62.084 62.300 -0.001 0.000 0.871 77 V CB 1.454 33.254 31.823 -0.038 0.000 0.988 77 V HN 1.008 nan 8.190 nan 0.000 0.432 78 G N 4.580 113.360 108.800 -0.033 0.000 2.321 78 G HA2 0.386 4.339 3.960 -0.011 0.000 0.296 78 G HA3 0.386 4.339 3.960 -0.011 0.000 0.296 78 G C -3.188 171.697 174.900 -0.025 0.000 1.287 78 G CA -0.585 44.496 45.100 -0.031 0.000 0.846 78 G HN 0.449 nan 8.290 nan 0.000 0.508 79 P HA 0.213 nan 4.420 nan 0.000 0.258 79 P C -0.305 176.987 177.300 -0.013 0.000 1.563 79 P CA 0.795 63.887 63.100 -0.013 0.000 1.241 79 P CB 0.103 31.800 31.700 -0.004 0.000 1.811 80 T N 3.272 117.815 114.554 -0.018 0.000 2.848 80 T HA 0.443 4.787 4.350 -0.011 0.000 0.285 80 T C -1.817 172.871 174.700 -0.020 0.000 0.995 80 T CA -2.223 59.865 62.100 -0.020 0.000 0.970 80 T CB 1.700 70.555 68.868 -0.023 0.000 0.976 80 T HN 0.063 nan 8.240 nan 0.000 0.441 81 P HA 0.311 nan 4.420 nan 0.000 0.245 81 P C -0.204 177.085 177.300 -0.018 0.000 1.212 81 P CA -0.028 63.062 63.100 -0.017 0.000 0.774 81 P CB 0.235 31.926 31.700 -0.015 0.000 0.999 82 A N 0.144 122.952 122.820 -0.020 0.000 2.488 82 A HA 0.469 4.782 4.320 -0.011 0.000 0.298 82 A C -0.689 176.882 177.584 -0.021 0.000 1.044 82 A CA -0.719 51.306 52.037 -0.020 0.000 0.693 82 A CB 0.818 19.807 19.000 -0.019 0.000 1.272 82 A HN -0.141 nan 8.150 nan 0.000 0.402 83 N N 1.383 120.071 118.700 -0.021 0.000 2.405 83 N HA 0.311 5.044 4.740 -0.011 0.000 0.260 83 N C -1.077 174.422 175.510 -0.019 0.000 1.152 83 N CA 0.300 53.337 53.050 -0.021 0.000 0.948 83 N CB 0.674 39.149 38.487 -0.021 0.000 1.111 83 N HN 0.480 nan 8.380 nan 0.000 0.485 84 I N 3.417 123.975 120.570 -0.020 0.000 2.339 84 I HA 0.303 4.466 4.170 -0.011 0.000 0.290 84 I C 0.438 176.545 176.117 -0.017 0.000 0.994 84 I CA -0.425 60.862 61.300 -0.021 0.000 1.191 84 I CB 1.046 39.031 38.000 -0.025 0.000 1.343 84 I HN 0.294 nan 8.210 nan 0.000 0.458 85 I N 6.431 126.992 120.570 -0.016 0.000 2.322 85 I HA 0.316 4.479 4.170 -0.011 0.000 0.292 85 I C 1.121 177.229 176.117 -0.016 0.000 1.060 85 I CA -0.074 61.218 61.300 -0.013 0.000 1.309 85 I CB 0.356 38.350 38.000 -0.011 0.000 1.415 85 I HN 0.680 nan 8.210 nan 0.000 0.492 86 G N 3.792 112.585 108.800 -0.012 0.000 2.563 86 G HA2 0.379 4.332 3.960 -0.011 0.000 0.283 86 G HA3 0.379 4.332 3.960 -0.011 0.000 0.283 86 G C 1.101 175.994 174.900 -0.012 0.000 1.309 86 G CA 0.074 45.165 45.100 -0.014 0.000 1.022 86 G HN 0.670 nan 8.290 nan 0.000 0.501 87 R N 0.046 120.539 120.500 -0.013 0.000 2.080 87 R HA -0.174 4.159 4.340 -0.011 0.000 0.236 87 R C 2.245 178.541 176.300 -0.007 0.000 1.137 87 R CA 2.290 58.383 56.100 -0.012 0.000 0.943 87 R CB -1.913 28.380 30.300 -0.011 0.000 0.846 87 R HN 0.822 nan 8.270 nan 0.000 0.431 88 N N 1.451 120.150 118.700 -0.002 0.000 2.036 88 N HA -0.219 4.514 4.740 -0.011 0.000 0.199 88 N C 2.015 177.526 175.510 0.002 0.000 1.036 88 N CA 2.112 55.164 53.050 0.003 0.000 0.870 88 N CB -0.618 37.875 38.487 0.009 0.000 1.055 88 N HN 0.477 nan 8.380 nan 0.000 0.436 89 L N 0.546 121.771 121.223 0.003 0.000 2.131 89 L HA -0.042 4.291 4.340 -0.011 0.000 0.210 89 L C 2.688 179.554 176.870 -0.007 0.000 1.092 89 L CA 0.584 55.425 54.840 0.003 0.000 0.759 89 L CB -0.453 41.609 42.059 0.005 0.000 0.903 89 L HN 0.125 nan 8.230 nan 0.000 0.435 90 L N -0.284 120.931 121.223 -0.013 0.000 1.994 90 L HA -0.219 4.114 4.340 -0.011 0.000 0.208 90 L C 2.893 179.744 176.870 -0.031 0.000 1.071 90 L CA 2.108 56.932 54.840 -0.025 0.000 0.745 90 L CB -0.983 41.061 42.059 -0.025 0.000 0.892 90 L HN 0.451 nan 8.230 nan 0.000 0.431 91 T N -3.528 111.014 114.554 -0.020 0.000 2.788 91 T HA -0.248 4.095 4.350 -0.011 0.000 0.268 91 T C 1.784 176.474 174.700 -0.018 0.000 1.044 91 T CA 1.085 63.174 62.100 -0.019 0.000 1.139 91 T CB -0.322 68.540 68.868 -0.009 0.000 0.867 91 T HN 0.330 nan 8.240 nan 0.000 0.454 92 Q N 0.883 120.677 119.800 -0.010 0.000 2.135 92 Q HA -0.027 4.306 4.340 -0.011 0.000 0.204 92 Q C 2.258 178.254 176.000 -0.006 0.000 0.981 92 Q CA 1.663 57.465 55.803 -0.001 0.000 0.856 92 Q CB -0.441 28.303 28.738 0.009 0.000 0.902 92 Q HN 0.890 nan 8.270 nan 0.000 0.425 93 I N -4.012 116.540 120.570 -0.030 0.000 3.810 93 I HA 0.332 4.495 4.170 -0.011 0.000 0.322 93 I C 0.730 176.753 176.117 -0.156 0.000 1.288 93 I CA 0.458 61.711 61.300 -0.079 0.000 1.143 93 I CB -0.134 37.806 38.000 -0.100 0.000 1.012 93 I HN 0.130 nan 8.210 nan 0.000 0.423 94 G N 1.417 110.165 108.800 -0.087 0.000 2.225 94 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.264 94 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.264 94 G C 0.066 174.911 174.900 -0.092 0.000 1.060 94 G CA 0.096 45.148 45.100 -0.081 0.000 0.833 94 G HN 0.590 nan 8.290 nan 0.000 0.498 95 C N 1.148 120.400 119.300 -0.081 0.000 2.405 95 C HA 0.950 5.403 4.460 -0.011 0.000 0.365 95 C C 1.028 175.995 174.990 -0.038 0.000 1.233 95 C CA 0.783 59.760 59.018 -0.068 0.000 2.230 95 C CB 0.598 28.298 27.740 -0.066 0.000 2.443 95 C HN 1.200 nan 8.230 nan 0.000 0.556 96 T N 3.412 117.950 114.554 -0.027 0.000 2.841 96 T HA 0.561 4.904 4.350 -0.011 0.000 0.296 96 T C -1.119 173.585 174.700 0.007 0.000 1.166 96 T CA -0.778 61.318 62.100 -0.006 0.000 1.007 96 T CB 0.909 69.776 68.868 -0.001 0.000 1.253 96 T HN 0.595 nan 8.240 nan 0.000 0.511 97 L N 2.153 123.397 121.223 0.035 0.000 2.272 97 L HA 0.528 4.861 4.340 -0.011 0.000 0.289 97 L C -0.447 176.511 176.870 0.145 0.000 1.032 97 L CA -0.905 53.975 54.840 0.066 0.000 0.810 97 L CB 1.039 43.138 42.059 0.067 0.000 1.205 97 L HN 0.655 nan 8.230 nan 0.000 0.422 98 N N 5.022 123.812 118.700 0.149 0.000 2.314 98 N HA 0.698 5.432 4.740 -0.011 0.000 0.294 98 N C -0.935 174.750 175.510 0.292 0.000 1.029 98 N CA -0.235 52.914 53.050 0.165 0.000 0.845 98 N CB 2.715 41.240 38.487 0.065 0.000 1.321 98 N HN 0.433 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.933 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574